vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.03.15 21:41:51
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Structure opt. KC3P, 33%Si 6%C 61%, density 2.24
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Structure opt. KC3P, 33%Si 6%C 61%, dens
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 0.114 0.099 0.010- 85 1.81 75 1.87 73 1.91 86 1.98
2 0.285 0.057 0.370- 79 1.85 123 1.85 105 1.85 74 1.87
3 0.069 0.282 0.128- 78 1.82 87 1.87 166 1.89 75 1.93
4 0.226 0.220 0.244- 78 1.77 74 1.81 76 1.93 77 1.97
5 0.129 0.092 0.511- 79 1.81 80 1.86 81 1.88 208 2.00
6 0.273 0.046 0.891- 85 1.82 130 1.86 112 1.86 209 1.91
7 0.061 0.277 0.630- 84 1.85 173 1.86 94 1.90 81 1.97
8 0.221 0.213 0.760- 84 1.79 209 1.87 82 1.94 83 2.00
9 0.122 0.451 0.997- 101 1.81 89 1.87 100 1.89 87 1.96
10 0.289 0.400 0.357- 137 1.77 76 1.86 88 1.86 210 2.02
11 0.058 0.607 0.122- 92 1.84 102 1.88 89 1.89 181 1.91
12 0.221 0.558 0.237- 92 1.83 88 1.85 91 1.91 90 1.94
13 0.107 0.443 0.491- 93 1.81 96 1.87 94 1.90 210 1.96
14 0.294 0.400 0.862- 145 1.78 82 1.89 95 1.90 100 1.99
15 0.048 0.605 0.614- 99 1.87 109 1.88 189 1.90 96 1.93
16 0.211 0.556 0.738- 95 1.86 99 1.88 98 1.92 97 1.93
17 0.109 0.770 0.997- 115 1.90 104 1.91 102 1.91 212 1.94
18 0.281 0.722 0.365- 90 1.88 103 1.89 153 1.91 211 1.93
19 0.034 0.931 0.133- 197 1.85 73 1.86 104 1.94 107 2.00
20 0.221 0.882 0.248- 106 1.81 103 1.86 107 1.92 105 1.98
21 0.114 0.767 0.495- 109 1.87 211 1.88 111 1.89 108 1.90
22 0.278 0.721 0.863- 97 1.89 110 1.90 161 1.91 212 1.95
23 0.061 0.933 0.636- 205 1.80 80 1.88 114 1.93 111 1.97
24 0.233 0.878 0.747- 110 1.81 113 1.83 114 1.88 112 1.96
25 0.452 0.107 0.013- 129 1.84 116 1.88 118 1.88 130 2.00
26 0.609 0.055 0.381- 149 1.83 122 1.87 169 1.90 117 1.97
27 0.402 0.290 0.125- 131 1.84 77 1.88 121 1.88 118 1.95
28 0.556 0.228 0.252- 121 1.81 117 1.87 119 1.87 120 2.00
29 0.456 0.112 0.502- 122 1.74 125 1.87 124 1.89 123 2.00
30 0.605 0.047 0.886- 157 1.84 129 1.85 176 1.86 213 1.97
31 0.396 0.280 0.626- 138 1.82 128 1.90 83 1.92 125 1.95
32 0.553 0.223 0.763- 128 1.81 126 1.90 213 1.90 127 1.95
33 0.447 0.457 0.984- 145 1.83 133 1.85 144 1.88 131 1.92
34 0.624 0.396 0.372- 184 1.73 119 1.85 132 1.94 136 2.04
35 0.389 0.614 0.111- 146 1.83 91 1.89 214 1.92 133 1.93
36 0.550 0.565 0.248- 132 1.84 214 1.91 134 1.91 135 1.94
37 0.435 0.447 0.491- 137 1.81 140 1.84 136 1.91 138 1.95
38 0.631 0.395 0.875- 192 1.81 126 1.86 139 1.94 144 1.98
39 0.385 0.610 0.618- 154 1.86 98 1.90 143 1.92 140 1.94
40 0.547 0.557 0.749- 143 1.88 139 1.88 142 1.93 141 1.93
41 0.446 0.775 0.000- 160 1.85 148 1.88 146 1.88 161 1.95
42 0.608 0.722 0.373- 134 1.88 152 1.89 200 1.92 147 1.95
43 0.372 0.943 0.128- 106 1.78 116 1.85 148 1.96 151 2.02
44 0.553 0.888 0.250- 150 1.82 147 1.84 151 1.90 149 1.94
45 0.449 0.774 0.503- 156 1.86 152 1.86 154 1.91 153 1.94
46 0.606 0.719 0.870- 141 1.85 160 1.90 207 1.90 155 1.95
47 0.380 0.947 0.625- 113 1.77 124 1.84 156 1.94 159 2.01
48 0.564 0.886 0.741- 155 1.85 158 1.86 159 1.89 157 1.92
49 0.783 0.108 0.009- 164 1.78 175 1.79 162 1.90 176 1.97
50 0.949 0.045 0.386- 168 1.85 196 1.90 208 1.92 163 1.97
51 0.738 0.268 0.130- 164 1.83 120 1.87 167 1.87 177 1.89
52 0.896 0.221 0.255- 167 1.79 165 1.90 163 1.91 166 2.00
53 0.790 0.123 0.502- 168 1.82 171 1.86 170 1.95 169 2.02
54 0.935 0.046 0.888- 204 1.79 175 1.80 86 1.85 215 2.01
55 0.722 0.285 0.634- 185 1.83 127 1.86 171 1.91 174 1.91
56 0.883 0.236 0.765- 174 1.79 172 1.87 215 1.96 173 1.98
57 0.785 0.451 0.005- 192 1.85 179 1.86 191 1.90 177 2.02
58 0.947 0.388 0.383- 93 1.80 165 1.82 178 1.96 183 2.03
59 0.725 0.614 0.125- 193 1.87 179 1.89 182 1.90 135 1.90
60 0.886 0.559 0.255- 182 1.86 178 1.86 180 1.88 181 1.95
61 0.765 0.454 0.498- 184 1.77 187 1.83 183 1.92 185 1.98
62 0.963 0.402 0.878- 101 1.81 172 1.83 186 1.95 191 1.99
63 0.715 0.615 0.621- 201 1.83 190 1.88 142 1.90 187 1.91
64 0.882 0.566 0.746- 188 1.87 190 1.87 186 1.91 189 1.92
65 0.778 0.774 0.994- 216 1.87 195 1.90 193 1.93 207 1.94
66 0.944 0.718 0.378- 199 1.84 180 1.84 108 1.85 194 1.91
67 0.701 0.936 0.122- 150 1.76 162 1.88 195 1.92 198 1.97
68 0.871 0.885 0.258- 197 1.82 194 1.88 198 1.89 196 1.92
69 0.785 0.771 0.501- 199 1.83 203 1.83 201 1.91 200 1.97
70 0.944 0.725 0.865- 188 1.85 115 1.89 216 1.92 202 1.93
71 0.722 0.939 0.615- 158 1.80 170 1.88 203 1.89 206 1.97
72 0.900 0.891 0.748- 205 1.82 202 1.87 204 1.87 206 1.92
73 0.074 0.051 0.123- 19 1.86 1 1.91
74 0.244 0.099 0.257- 4 1.81 2 1.87
75 0.109 0.225 0.018- 1 1.87 3 1.93
76 0.254 0.279 0.358- 10 1.86 4 1.93
77 0.280 0.256 0.127- 27 1.88 4 1.97
78 0.106 0.227 0.233- 4 1.77 3 1.82
79 0.244 0.114 0.474- 5 1.81 2 1.85
80 0.133 0.038 0.625- 5 1.86 23 1.88
81 0.082 0.210 0.516- 5 1.88 7 1.97
82 0.268 0.275 0.866- 14 1.89 8 1.94
83 0.286 0.212 0.641- 31 1.92 8 2.00
84 0.105 0.247 0.744- 8 1.79 7 1.85
85 0.231 0.063 0.006- 1 1.81 6 1.82
86 0.059 0.068 0.891- 54 1.85 1 1.98
87 0.116 0.399 0.119- 3 1.87 9 1.96
88 0.286 0.451 0.242- 12 1.85 10 1.86
89 0.052 0.557 0.003- 9 1.87 11 1.89
90 0.213 0.614 0.355- 18 1.88 12 1.94
91 0.267 0.636 0.145- 35 1.89 12 1.91
92 0.106 0.524 0.202- 12 1.83 11 1.84
93 0.064 0.362 0.410- 58 1.80 13 1.81
94 0.101 0.398 0.612- 7 1.90 13 1.90
95 0.275 0.447 0.744- 16 1.86 14 1.90
96 0.035 0.548 0.497- 13 1.87 15 1.93
97 0.208 0.613 0.856- 22 1.89 16 1.93
98 0.261 0.635 0.647- 39 1.90 16 1.92
99 0.093 0.525 0.701- 15 1.87 16 1.88
100 0.244 0.475 0.963- 9 1.89 14 1.99
101 0.081 0.383 0.904- 9 1.81 62 1.81
102 0.132 0.711 0.111- 11 1.88 17 1.91
103 0.285 0.773 0.248- 20 1.86 18 1.89
104 0.031 0.871 0.015- 17 1.91 19 1.94
105 0.253 0.935 0.368- 2 1.85 20 1.98
106 0.253 0.949 0.150- 43 1.78 20 1.81
107 0.094 0.861 0.232- 20 1.92 19 2.00
108 0.064 0.691 0.404- 66 1.85 21 1.90
109 0.130 0.702 0.603- 21 1.87 15 1.88
110 0.286 0.767 0.743- 24 1.81 22 1.90
111 0.043 0.871 0.519- 21 1.89 23 1.97
112 0.277 0.922 0.866- 6 1.86 24 1.96
113 0.262 0.949 0.650- 47 1.77 24 1.83
114 0.107 0.861 0.735- 24 1.88 23 1.93
115 0.056 0.687 0.914- 70 1.89 17 1.90
116 0.396 0.066 0.120- 43 1.85 25 1.88
117 0.538 0.105 0.279- 28 1.87 26 1.97
118 0.477 0.230 0.035- 25 1.88 27 1.95
119 0.614 0.271 0.356- 34 1.85 28 1.87
120 0.612 0.247 0.130- 51 1.87 28 2.00
121 0.444 0.279 0.245- 28 1.81 27 1.88
122 0.569 0.076 0.499- 29 1.74 26 1.87
123 0.409 0.073 0.381- 2 1.85 29 2.00
124 0.401 0.070 0.610- 47 1.84 29 1.89
125 0.466 0.237 0.522- 29 1.87 31 1.95
126 0.608 0.271 0.869- 38 1.86 32 1.90
127 0.618 0.216 0.647- 55 1.86 32 1.95
128 0.451 0.289 0.742- 32 1.81 31 1.90
129 0.560 0.045 0.003- 25 1.84 30 1.85
130 0.389 0.096 0.893- 6 1.86 25 2.00
131 0.401 0.412 0.098- 27 1.84 33 1.92
132 0.616 0.458 0.257- 36 1.84 34 1.94
133 0.399 0.573 0.987- 33 1.85 35 1.93
134 0.537 0.617 0.365- 42 1.88 36 1.91
135 0.607 0.649 0.164- 59 1.90 36 1.94
136 0.565 0.443 0.488- 37 1.91 34 2.04
137 0.406 0.393 0.385- 10 1.77 37 1.81
138 0.371 0.397 0.595- 31 1.82 37 1.95
139 0.615 0.449 0.755- 40 1.88 38 1.94
140 0.398 0.566 0.494- 37 1.84 39 1.94
141 0.542 0.611 0.868- 46 1.85 40 1.93
142 0.594 0.637 0.658- 63 1.90 40 1.93
143 0.429 0.527 0.708- 40 1.88 39 1.92
144 0.575 0.461 0.978- 33 1.88 38 1.98
145 0.413 0.398 0.880- 14 1.78 33 1.83
146 0.450 0.721 0.116- 35 1.83 41 1.88
147 0.604 0.773 0.251- 44 1.84 42 1.95
148 0.385 0.887 0.008- 41 1.88 43 1.96
149 0.599 0.932 0.365- 26 1.83 44 1.94
150 0.586 0.951 0.149- 67 1.76 44 1.82
151 0.425 0.881 0.237- 44 1.90 43 2.02
152 0.566 0.801 0.465- 45 1.86 42 1.89
153 0.399 0.694 0.411- 18 1.91 45 1.94
154 0.449 0.719 0.621- 39 1.86 45 1.91
155 0.595 0.764 0.746- 48 1.85 46 1.95
156 0.390 0.886 0.509- 45 1.86 47 1.94
157 0.625 0.930 0.847- 30 1.84 48 1.92
158 0.601 0.937 0.631- 71 1.80 48 1.86
159 0.437 0.897 0.738- 48 1.89 47 2.01
160 0.563 0.800 0.961- 41 1.85 46 1.90
161 0.395 0.693 0.911- 22 1.91 41 1.95
162 0.734 0.060 0.118- 67 1.88 49 1.90
163 0.954 0.105 0.267- 52 1.91 50 1.97
164 0.795 0.228 0.027- 49 1.78 51 1.83
165 0.895 0.277 0.371- 58 1.82 52 1.90
166 0.942 0.289 0.147- 3 1.89 52 2.00
167 0.778 0.204 0.232- 52 1.79 51 1.87
168 0.912 0.112 0.485- 53 1.82 50 1.85
169 0.732 0.092 0.382- 26 1.90 53 2.02
170 0.752 0.063 0.614- 71 1.88 53 1.95
171 0.789 0.247 0.530- 53 1.86 55 1.91
172 0.930 0.283 0.874- 62 1.83 56 1.87
173 0.936 0.267 0.645- 7 1.86 56 1.98
174 0.775 0.289 0.753- 56 1.79 55 1.91
175 0.896 0.065 0.002- 49 1.79 54 1.80
176 0.720 0.101 0.891- 30 1.86 49 1.97
177 0.762 0.394 0.128- 51 1.89 57 2.02
178 0.948 0.449 0.265- 60 1.86 58 1.96
179 0.722 0.560 0.008- 57 1.86 59 1.89
180 0.879 0.611 0.372- 66 1.84 60 1.88
181 0.941 0.641 0.167- 11 1.91 60 1.95
182 0.770 0.533 0.214- 60 1.86 59 1.90
183 0.895 0.452 0.494- 61 1.92 58 2.03
184 0.740 0.401 0.393- 34 1.73 61 1.77
185 0.699 0.404 0.604- 55 1.83 61 1.98
186 0.953 0.459 0.758- 64 1.91 62 1.95
187 0.725 0.572 0.499- 61 1.83 63 1.91
188 0.869 0.624 0.858- 70 1.85 64 1.87
189 0.934 0.647 0.658- 15 1.90 64 1.92
190 0.766 0.532 0.704- 64 1.87 63 1.88
191 0.911 0.471 0.982- 57 1.90 62 1.99
192 0.750 0.387 0.902- 38 1.81 57 1.85
193 0.796 0.718 0.111- 59 1.87 65 1.93
194 0.936 0.775 0.262- 68 1.88 66 1.91
195 0.706 0.880 0.004- 65 1.90 67 1.92
196 0.874 0.940 0.376- 50 1.90 68 1.92
197 0.916 0.957 0.168- 68 1.82 19 1.85
198 0.750 0.863 0.222- 68 1.89 67 1.97
199 0.905 0.788 0.473- 69 1.83 66 1.84
200 0.730 0.692 0.408- 42 1.92 69 1.97
201 0.776 0.724 0.621- 63 1.83 69 1.91
202 0.957 0.778 0.746- 72 1.87 70 1.93
203 0.739 0.887 0.499- 69 1.83 71 1.89
204 0.923 0.927 0.868- 225 1.25 54 1.79 72 1.87
205 0.950 0.972 0.669- 23 1.80 72 1.82
206 0.774 0.874 0.720- 72 1.92 71 1.97
207 0.728 0.692 0.904- 46 1.90 65 1.94
208 0.070 0.009 0.421- 226 1.08 217 1.08 50 1.92 5 2.00
209 0.195 0.096 0.800- 227 1.08 218 1.08 8 1.87 6 1.91
210 0.229 0.478 0.453- 219 1.08 228 1.08 13 1.96 10 2.02
211 0.225 0.808 0.447- 220 1.06 229 1.09 21 1.88 18 1.93
212 0.220 0.811 0.941- 221 1.09 230 1.09 17 1.94 22 1.95
213 0.520 0.104 0.801- 222 1.05 231 1.08 32 1.90 30 1.97
214 0.439 0.527 0.194- 223 1.08 232 1.09 36 1.91 35 1.92
215 0.860 0.107 0.791- 233 1.08 224 1.09 56 1.96 54 2.01
216 0.889 0.813 0.946- 225 1.03 234 1.08 65 1.87 70 1.92
217 0.066 0.943 0.452- 208 1.08
218 0.128 0.099 0.830- 209 1.08
219 0.226 0.546 0.426- 210 1.08
220 0.211 0.868 0.410- 211 1.06
221 0.203 0.870 0.900- 212 1.09
222 0.457 0.109 0.834- 213 1.05
223 0.453 0.465 0.157- 214 1.08
224 0.790 0.103 0.815- 215 1.09
225 0.874 0.870 0.908- 216 1.03 204 1.25
226 0.112 0.005 0.362- 208 1.08
227 0.192 0.050 0.743- 209 1.08
228 0.273 0.479 0.513- 210 1.08
229 0.272 0.824 0.502- 211 1.09
230 0.268 0.832 0.994- 212 1.09
231 0.513 0.061 0.742- 213 1.08
232 0.390 0.512 0.247- 214 1.09
233 0.865 0.068 0.729- 215 1.08
234 0.936 0.830 1.000- 216 1.08
LATTYP: Found a simple cubic cell.
ALAT = 14.7270000000
Lattice vectors:
A1 = ( 14.7270000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 14.7270000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 14.7270000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3194.0585
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
position of ions in fractional coordinates (direct lattice)
0.113911500 0.098961560 0.010210920
0.284748230 0.056859830 0.370375940
0.068814120 0.282051590 0.128424850
0.225790020 0.219536440 0.244295900
0.129068030 0.091697900 0.511417210
0.273225810 0.045681070 0.890532720
0.060949650 0.276933470 0.629607210
0.220717820 0.213150340 0.759910040
0.122152630 0.451371680 0.996973820
0.288986450 0.400032040 0.357484840
0.057902700 0.607076720 0.121545490
0.220667930 0.557830810 0.236688680
0.106935590 0.442895770 0.491412120
0.293710080 0.400193360 0.862007640
0.048074650 0.605235280 0.614108490
0.211049200 0.556461660 0.738172940
0.109081670 0.769566220 0.997416800
0.281044960 0.722441180 0.365281470
0.034007880 0.931004190 0.132856180
0.221432930 0.882269520 0.248376720
0.114240990 0.766573040 0.495148720
0.277617800 0.720734940 0.863042690
0.061182850 0.933232580 0.635867260
0.233095100 0.877988190 0.747490560
0.451787200 0.107079990 0.012628030
0.608802830 0.055035250 0.380871450
0.402292840 0.290304550 0.125442780
0.555675990 0.227682450 0.252105220
0.456195120 0.111885270 0.502356950
0.605404670 0.046954900 0.886004630
0.395757180 0.280049220 0.625891040
0.552907800 0.223190230 0.762758180
0.447304020 0.456742000 0.984345960
0.624149370 0.395941290 0.372201070
0.388712840 0.613631160 0.111028190
0.550463780 0.564593410 0.247546160
0.435190640 0.447048580 0.490500940
0.630632110 0.395240940 0.874664550
0.384834490 0.610120690 0.618254210
0.546514740 0.556536850 0.749080020
0.446437580 0.775339440 0.000135340
0.608440240 0.722432460 0.373065060
0.371736310 0.942833040 0.127614570
0.553221390 0.887511570 0.249957530
0.448763170 0.774453490 0.503168560
0.606090020 0.718646100 0.870474550
0.379937250 0.947362130 0.624887700
0.564036190 0.885576940 0.740529350
0.782524910 0.108484890 0.009008100
0.949113120 0.044651870 0.386270200
0.737533650 0.267750120 0.129553140
0.896480630 0.220858820 0.254855190
0.790167550 0.123251230 0.502243180
0.935113120 0.046306540 0.887896170
0.722161850 0.285318120 0.634073620
0.883382450 0.235956810 0.765005640
0.784958960 0.450521960 0.005121690
0.947185170 0.387978850 0.383299650
0.724670770 0.614216730 0.124637620
0.886250260 0.559167430 0.255184790
0.765228740 0.454229600 0.498266680
0.962870190 0.402363570 0.878002350
0.715488580 0.614862940 0.621200270
0.881519020 0.566032440 0.745749150
0.778066820 0.773761820 0.993808590
0.944063480 0.717640640 0.377854430
0.701168720 0.936270600 0.121789590
0.870729610 0.884836310 0.257840890
0.784919000 0.771062270 0.500921370
0.943526420 0.725266040 0.865460890
0.722004520 0.939131770 0.614612980
0.900270850 0.891058650 0.747770020
0.073707400 0.050884180 0.123438170
0.243986370 0.098822590 0.257473990
0.109404670 0.225324080 0.017781730
0.253510070 0.278808550 0.357677030
0.279789250 0.255591360 0.127183590
0.106148220 0.227466460 0.232849360
0.244046660 0.114330530 0.474488020
0.133267320 0.038131540 0.625436060
0.082459930 0.210247280 0.515789110
0.268484870 0.274676520 0.866039790
0.286232280 0.211549260 0.641139850
0.104887470 0.246564500 0.743610750
0.231305260 0.062862100 0.005867030
0.058823720 0.068452040 0.891209220
0.116035900 0.399296420 0.119393990
0.285907740 0.450952330 0.241753220
0.052382400 0.557026520 0.003421840
0.213480130 0.614494660 0.355062260
0.266653720 0.636457330 0.144583680
0.106417170 0.524255570 0.201937150
0.063874790 0.362353650 0.409552250
0.100616830 0.398401210 0.612464030
0.275050810 0.447389650 0.743715290
0.035174570 0.547724220 0.497073680
0.208132540 0.613296890 0.856109590
0.261353540 0.634549190 0.646548940
0.093010780 0.525208980 0.701403570
0.243580730 0.475319770 0.962943930
0.081403160 0.382556130 0.903851910
0.131560050 0.710711560 0.110638610
0.285310920 0.773240430 0.247731080
0.031367980 0.871489090 0.015200400
0.252503340 0.935140220 0.368000260
0.252917410 0.949165040 0.149937140
0.093757170 0.860592750 0.232066370
0.063709120 0.690572080 0.403642450
0.130370460 0.702408130 0.603234920
0.286446800 0.767095050 0.743177570
0.042668470 0.870687050 0.519378110
0.276630050 0.921829010 0.865654050
0.262197590 0.948802090 0.649767390
0.107315930 0.860635920 0.734856840
0.056334820 0.687027150 0.913805050
0.396031250 0.066139810 0.119800880
0.537921460 0.104882540 0.279249880
0.477355810 0.230473570 0.034507930
0.613819010 0.271451930 0.356347450
0.612438060 0.246519560 0.130393680
0.444144000 0.278742980 0.245158470
0.569046110 0.075971390 0.499470850
0.408958200 0.073472740 0.380896110
0.400918430 0.069836460 0.610014510
0.465600830 0.236666470 0.522344370
0.607538110 0.271342240 0.868949490
0.617624600 0.215991760 0.647397310
0.450612100 0.288800570 0.742296160
0.559824740 0.044939370 0.003325630
0.388919230 0.096018090 0.893005360
0.401238210 0.412070860 0.098135580
0.616051500 0.458395620 0.256822510
0.399390050 0.572932090 0.986800290
0.536720840 0.617437980 0.364994150
0.606641080 0.648769900 0.163501820
0.564603870 0.443334310 0.488174980
0.405807570 0.392530630 0.384716280
0.370705950 0.397144900 0.594681340
0.615226980 0.448829920 0.755318870
0.397713660 0.566375830 0.494449500
0.541574430 0.610586170 0.868443440
0.593854300 0.637404310 0.657652780
0.429258740 0.527132900 0.708458540
0.574535330 0.460552400 0.978108690
0.413113120 0.397755030 0.880271550
0.450165380 0.721247650 0.115672650
0.603929880 0.773142630 0.250830020
0.385425370 0.886908480 0.007966640
0.598717120 0.932112380 0.365011710
0.585704180 0.950745820 0.149197660
0.425300860 0.880525940 0.237419790
0.565870980 0.801312010 0.464972550
0.398769580 0.693909240 0.411273100
0.448696600 0.719394470 0.620735050
0.594526450 0.763699040 0.746434110
0.389801360 0.885743710 0.508527440
0.624922400 0.929785470 0.847398980
0.600775050 0.936776950 0.631440250
0.436515550 0.897212280 0.738410580
0.563198740 0.800488620 0.960570280
0.395186630 0.692849730 0.910574460
0.734001810 0.059565210 0.118349450
0.954266530 0.105495620 0.267148580
0.795103370 0.227568010 0.026995250
0.894975400 0.276683500 0.371283090
0.942059040 0.288782340 0.146730210
0.777963660 0.204442130 0.232002670
0.912373450 0.112444310 0.485448950
0.732103510 0.092338510 0.381909920
0.751646840 0.063252840 0.613662370
0.788671020 0.246798660 0.529650060
0.929834670 0.282587010 0.873575910
0.936206430 0.266631190 0.645388280
0.774845070 0.288535560 0.752717790
0.895696390 0.064718260 0.002422430
0.719779570 0.100984800 0.891165800
0.762425130 0.393648980 0.127693570
0.948103070 0.449136660 0.265200730
0.721569910 0.560103070 0.008068860
0.879278140 0.610636600 0.371915350
0.941299010 0.641223780 0.167101250
0.769680300 0.532722910 0.213546980
0.895305670 0.451699230 0.494283380
0.739553310 0.400960150 0.393308680
0.698637360 0.403541440 0.603685180
0.953086360 0.458666520 0.758339610
0.724991980 0.572006320 0.499014090
0.869085210 0.624113170 0.857775790
0.934230040 0.646586530 0.657578560
0.766406990 0.531940730 0.704304910
0.910540520 0.471144960 0.982277800
0.750442730 0.387310090 0.901915680
0.796265940 0.718384580 0.111054250
0.935864690 0.775088120 0.261669690
0.705630830 0.879749450 0.004499240
0.873800700 0.940436610 0.375943300
0.915897060 0.956511170 0.167763070
0.749834750 0.862501040 0.222188560
0.904965420 0.787927630 0.473439060
0.730076330 0.691730120 0.408182620
0.775635420 0.723843580 0.621262140
0.956761680 0.777709150 0.746081300
0.739235790 0.886796260 0.498584120
0.922639310 0.926945660 0.867569850
0.949978440 0.971955690 0.668947660
0.774053240 0.874291400 0.719723820
0.727929130 0.692015460 0.903824990
0.069687440 0.009014560 0.421439900
0.194699750 0.095620080 0.800191100
0.229466670 0.478021830 0.453406970
0.224970720 0.808055750 0.447308920
0.220428480 0.810956600 0.941019800
0.520148520 0.104220610 0.800678050
0.438763260 0.526840000 0.194277150
0.860309670 0.107341300 0.791073830
0.889118370 0.812698730 0.945589040
0.065863530 0.942599060 0.452213960
0.127692980 0.098609220 0.830107690
0.225785550 0.546146760 0.426230430
0.210599760 0.868101330 0.410146390
0.203251530 0.870066630 0.900105830
0.456792960 0.108758760 0.833531250
0.452512530 0.464811360 0.157312010
0.790104260 0.103146720 0.814786140
0.873936450 0.870299260 0.908332410
0.111981930 0.005383230 0.361860570
0.191995860 0.050128660 0.742666440
0.273113190 0.478937470 0.512618540
0.271748210 0.824087980 0.501946800
0.267934680 0.831688060 0.994003820
0.513204590 0.060959000 0.741999040
0.389844400 0.512124730 0.247478510
0.865477260 0.068099980 0.729435550
0.936091580 0.830002450 0.999629180
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
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.067902492 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.067902492 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.067902492 0.000000000 0.000000000 1.000000000
Length of vectors
0.067902492 0.067902492 0.067902492
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
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= 696
number of dos NEDOS = 301 number of ions NIONS = 234
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 373248
max r-space proj IRMAX = 1337 max aug-charges IRDMAX= 4106
dimension x,y,z NGX = 72 NGY = 72 NGZ = 72
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 144
support grid NGXF= 144 NGYF= 144 NGZF= 144
ions per type = 72 135 9 18
NGX,Y,Z is equivalent to a cutoff of 8.13, 8.13, 8.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.26, 16.26, 16.26 a.u.
SYSTEM = Structure opt. KC3P, 33%Si 6%C 61%, dens
POSCAR = Structure opt. KC3P, 33%Si 6%C 61%, dens
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.02 24.02 24.02*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.496E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1152.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.36E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.65 92.11
Fermi-wavevector in a.u.,A,eV,Ry = 1.165319 2.202133 18.476271 1.357968
Thomas-Fermi vector in A = 2.301846
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 120
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
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)
0.11391150 0.09896156 0.01021092
0.28474823 0.05685983 0.37037594
0.06881412 0.28205159 0.12842485
0.22579002 0.21953644 0.24429590
0.12906803 0.09169790 0.51141721
0.27322581 0.04568107 0.89053272
0.06094965 0.27693347 0.62960721
0.22071782 0.21315034 0.75991004
0.12215263 0.45137168 0.99697382
0.28898645 0.40003204 0.35748484
0.05790270 0.60707672 0.12154549
0.22066793 0.55783081 0.23668868
0.10693559 0.44289577 0.49141212
0.29371008 0.40019336 0.86200764
0.04807465 0.60523528 0.61410849
0.21104920 0.55646166 0.73817294
0.10908167 0.76956622 0.99741680
0.28104496 0.72244118 0.36528147
0.03400788 0.93100419 0.13285618
0.22143293 0.88226952 0.24837672
0.11424099 0.76657304 0.49514872
0.27761780 0.72073494 0.86304269
0.06118285 0.93323258 0.63586726
0.23309510 0.87798819 0.74749056
0.45178720 0.10707999 0.01262803
0.60880283 0.05503525 0.38087145
0.40229284 0.29030455 0.12544278
0.55567599 0.22768245 0.25210522
0.45619512 0.11188527 0.50235695
0.60540467 0.04695490 0.88600463
0.39575718 0.28004922 0.62589104
0.55290780 0.22319023 0.76275818
0.44730402 0.45674200 0.98434596
0.62414937 0.39594129 0.37220107
0.38871284 0.61363116 0.11102819
0.55046378 0.56459341 0.24754616
0.43519064 0.44704858 0.49050094
0.63063211 0.39524094 0.87466455
0.38483449 0.61012069 0.61825421
0.54651474 0.55653685 0.74908002
0.44643758 0.77533944 0.00013534
0.60844024 0.72243246 0.37306506
0.37173631 0.94283304 0.12761457
0.55322139 0.88751157 0.24995753
0.44876317 0.77445349 0.50316856
0.60609002 0.71864610 0.87047455
0.37993725 0.94736213 0.62488770
0.56403619 0.88557694 0.74052935
0.78252491 0.10848489 0.00900810
0.94911312 0.04465187 0.38627020
0.73753365 0.26775012 0.12955314
0.89648063 0.22085882 0.25485519
0.79016755 0.12325123 0.50224318
0.93511312 0.04630654 0.88789617
0.72216185 0.28531812 0.63407362
0.88338245 0.23595681 0.76500564
0.78495896 0.45052196 0.00512169
0.94718517 0.38797885 0.38329965
0.72467077 0.61421673 0.12463762
0.88625026 0.55916743 0.25518479
0.76522874 0.45422960 0.49826668
0.96287019 0.40236357 0.87800235
0.71548858 0.61486294 0.62120027
0.88151902 0.56603244 0.74574915
0.77806682 0.77376182 0.99380859
0.94406348 0.71764064 0.37785443
0.70116872 0.93627060 0.12178959
0.87072961 0.88483631 0.25784089
0.78491900 0.77106227 0.50092137
0.94352642 0.72526604 0.86546089
0.72200452 0.93913177 0.61461298
0.90027085 0.89105865 0.74777002
0.07370740 0.05088418 0.12343817
0.24398637 0.09882259 0.25747399
0.10940467 0.22532408 0.01778173
0.25351007 0.27880855 0.35767703
0.27978925 0.25559136 0.12718359
0.10614822 0.22746646 0.23284936
0.24404666 0.11433053 0.47448802
0.13326732 0.03813154 0.62543606
0.08245993 0.21024728 0.51578911
0.26848487 0.27467652 0.86603979
0.28623228 0.21154926 0.64113985
0.10488747 0.24656450 0.74361075
0.23130526 0.06286210 0.00586703
0.05882372 0.06845204 0.89120922
0.11603590 0.39929642 0.11939399
0.28590774 0.45095233 0.24175322
0.05238240 0.55702652 0.00342184
0.21348013 0.61449466 0.35506226
0.26665372 0.63645733 0.14458368
0.10641717 0.52425557 0.20193715
0.06387479 0.36235365 0.40955225
0.10061683 0.39840121 0.61246403
0.27505081 0.44738965 0.74371529
0.03517457 0.54772422 0.49707368
0.20813254 0.61329689 0.85610959
0.26135354 0.63454919 0.64654894
0.09301078 0.52520898 0.70140357
0.24358073 0.47531977 0.96294393
0.08140316 0.38255613 0.90385191
0.13156005 0.71071156 0.11063861
0.28531092 0.77324043 0.24773108
0.03136798 0.87148909 0.01520040
0.25250334 0.93514022 0.36800026
0.25291741 0.94916504 0.14993714
0.09375717 0.86059275 0.23206637
0.06370912 0.69057208 0.40364245
0.13037046 0.70240813 0.60323492
0.28644680 0.76709505 0.74317757
0.04266847 0.87068705 0.51937811
0.27663005 0.92182901 0.86565405
0.26219759 0.94880209 0.64976739
0.10731593 0.86063592 0.73485684
0.05633482 0.68702715 0.91380505
0.39603125 0.06613981 0.11980088
0.53792146 0.10488254 0.27924988
0.47735581 0.23047357 0.03450793
0.61381901 0.27145193 0.35634745
0.61243806 0.24651956 0.13039368
0.44414400 0.27874298 0.24515847
0.56904611 0.07597139 0.49947085
0.40895820 0.07347274 0.38089611
0.40091843 0.06983646 0.61001451
0.46560083 0.23666647 0.52234437
0.60753811 0.27134224 0.86894949
0.61762460 0.21599176 0.64739731
0.45061210 0.28880057 0.74229616
0.55982474 0.04493937 0.00332563
0.38891923 0.09601809 0.89300536
0.40123821 0.41207086 0.09813558
0.61605150 0.45839562 0.25682251
0.39939005 0.57293209 0.98680029
0.53672084 0.61743798 0.36499415
0.60664108 0.64876990 0.16350182
0.56460387 0.44333431 0.48817498
0.40580757 0.39253063 0.38471628
0.37070595 0.39714490 0.59468134
0.61522698 0.44882992 0.75531887
0.39771366 0.56637583 0.49444950
0.54157443 0.61058617 0.86844344
0.59385430 0.63740431 0.65765278
0.42925874 0.52713290 0.70845854
0.57453533 0.46055240 0.97810869
0.41311312 0.39775503 0.88027155
0.45016538 0.72124765 0.11567265
0.60392988 0.77314263 0.25083002
0.38542537 0.88690848 0.00796664
0.59871712 0.93211238 0.36501171
0.58570418 0.95074582 0.14919766
0.42530086 0.88052594 0.23741979
0.56587098 0.80131201 0.46497255
0.39876958 0.69390924 0.41127310
0.44869660 0.71939447 0.62073505
0.59452645 0.76369904 0.74643411
0.38980136 0.88574371 0.50852744
0.62492240 0.92978547 0.84739898
0.60077505 0.93677695 0.63144025
0.43651555 0.89721228 0.73841058
0.56319874 0.80048862 0.96057028
0.39518663 0.69284973 0.91057446
0.73400181 0.05956521 0.11834945
0.95426653 0.10549562 0.26714858
0.79510337 0.22756801 0.02699525
0.89497540 0.27668350 0.37128309
0.94205904 0.28878234 0.14673021
0.77796366 0.20444213 0.23200267
0.91237345 0.11244431 0.48544895
0.73210351 0.09233851 0.38190992
0.75164684 0.06325284 0.61366237
0.78867102 0.24679866 0.52965006
0.92983467 0.28258701 0.87357591
0.93620643 0.26663119 0.64538828
0.77484507 0.28853556 0.75271779
0.89569639 0.06471826 0.00242243
0.71977957 0.10098480 0.89116580
0.76242513 0.39364898 0.12769357
0.94810307 0.44913666 0.26520073
0.72156991 0.56010307 0.00806886
0.87927814 0.61063660 0.37191535
0.94129901 0.64122378 0.16710125
0.76968030 0.53272291 0.21354698
0.89530567 0.45169923 0.49428338
0.73955331 0.40096015 0.39330868
0.69863736 0.40354144 0.60368518
0.95308636 0.45866652 0.75833961
0.72499198 0.57200632 0.49901409
0.86908521 0.62411317 0.85777579
0.93423004 0.64658653 0.65757856
0.76640699 0.53194073 0.70430491
0.91054052 0.47114496 0.98227780
0.75044273 0.38731009 0.90191568
0.79626594 0.71838458 0.11105425
0.93586469 0.77508812 0.26166969
0.70563083 0.87974945 0.00449924
0.87380070 0.94043661 0.37594330
0.91589706 0.95651117 0.16776307
0.74983475 0.86250104 0.22218856
0.90496542 0.78792763 0.47343906
0.73007633 0.69173012 0.40818262
0.77563542 0.72384358 0.62126214
0.95676168 0.77770915 0.74608130
0.73923579 0.88679626 0.49858412
0.92263931 0.92694566 0.86756985
0.94997844 0.97195569 0.66894766
0.77405324 0.87429140 0.71972382
0.72792913 0.69201546 0.90382499
0.06968744 0.00901456 0.42143990
0.19469975 0.09562008 0.80019110
0.22946667 0.47802183 0.45340697
0.22497072 0.80805575 0.44730892
0.22042848 0.81095660 0.94101980
0.52014852 0.10422061 0.80067805
0.43876326 0.52684000 0.19427715
0.86030967 0.10734130 0.79107383
0.88911837 0.81269873 0.94558904
0.06586353 0.94259906 0.45221396
0.12769298 0.09860922 0.83010769
0.22578555 0.54614676 0.42623043
0.21059976 0.86810133 0.41014639
0.20325153 0.87006663 0.90010583
0.45679296 0.10875876 0.83353125
0.45251253 0.46481136 0.15731201
0.79010426 0.10314672 0.81478614
0.87393645 0.87029926 0.90833241
0.11198193 0.00538323 0.36186057
0.19199586 0.05012866 0.74266644
0.27311319 0.47893747 0.51261854
0.27174821 0.82408798 0.50194680
0.26793468 0.83168806 0.99400382
0.51320459 0.06095900 0.74199904
0.38984440 0.51212473 0.24747851
0.86547726 0.06809998 0.72943555
0.93609158 0.83000245 0.99962918
position of ions in cartesian coordinates (Angst):
1.67757466 1.45740689 0.15037622
4.19348718 0.83737472 5.45452647
1.01342555 4.15377377 1.89131277
3.32520962 3.23311315 3.59774572
1.90078488 1.35043497 7.53164125
4.02379650 0.67274512 13.11487537
0.89760550 4.07839921 9.27222538
3.25051134 3.13906506 11.19119516
1.79894178 6.64735073 14.68243345
4.25590345 5.89127185 5.26467924
0.85273306 8.94041886 1.79000043
3.24977661 8.21517434 3.48571419
1.57484043 6.52252600 7.23702629
4.32546835 5.89364761 12.69478651
0.70799537 8.91329997 9.04397573
3.10812157 8.19501087 10.87107289
1.60644575 11.33340172 14.68895721
4.13894913 10.63939126 5.37950021
0.50083405 13.71089871 1.95657296
3.26104276 12.99318322 3.65784396
1.68242706 11.28932116 7.29205520
4.08847734 10.61426346 12.71002970
0.90103983 13.74371621 9.36441714
3.43279154 12.93013207 11.00829348
6.65347009 1.57696701 0.18597300
8.96583928 0.81050413 5.60909384
5.92456665 4.27531511 1.84739582
8.18344030 3.35307944 3.71275357
6.71838553 1.64773437 7.39821080
8.91579458 0.69150481 13.04819019
5.82831599 4.12428486 9.21749735
8.14267317 3.28692252 11.23313972
6.58744630 6.72643943 14.49646295
9.19184777 5.83102738 5.48140516
5.72457399 9.03694609 1.63511215
8.10668009 8.31476715 3.64561230
6.40905256 6.58368444 7.22360734
9.28731908 5.82071332 12.88118483
5.66745753 8.98524740 9.10502975
8.04852258 8.19611819 11.03170145
6.57468624 11.41842393 0.00199315
8.96049941 10.63926284 5.49412914
5.47456064 13.88510218 1.87937977
8.14729141 13.07038289 3.68112454
6.60893520 11.40537655 7.41016338
8.92588772 10.58350111 12.81947870
5.59533588 13.95180209 9.20272116
8.30656097 13.04189160 10.90577574
11.52424435 1.59765698 0.13266229
13.97758892 0.65758809 5.68860124
10.86165806 3.94315602 1.90792909
13.20247024 3.25258784 3.75325238
11.63679751 1.81512086 7.39653531
13.77141092 0.68195641 13.07604690
10.63527756 4.20187995 9.33800220
13.00957334 3.47493594 11.26623806
11.56009060 6.63483690 0.07542713
13.94919600 5.71376452 5.64485395
10.67222643 9.04556978 1.83553823
13.05180758 8.23485874 3.75810640
11.26952365 6.68943932 7.33797340
14.18018929 5.92560830 12.93034061
10.53700032 9.05508652 9.14841638
12.98213061 8.33595974 10.98264773
11.45859006 11.39519032 14.63581910
13.90322287 10.56869371 5.56466219
10.32611174 13.78845713 1.79359529
12.82323497 13.03098434 3.79722279
11.55950211 11.35543405 7.37706902
13.89531359 10.68099297 12.74564253
10.63296057 13.83059358 9.05140536
13.25828881 13.12262074 11.01240908
1.08548888 0.74937132 1.81787393
3.59318727 1.45536028 3.79181945
1.61120258 3.31834773 0.26187154
3.73344280 4.10601352 5.26750962
4.12045628 3.76409396 1.87303273
1.56324484 3.34989856 3.42917252
3.59407516 1.68374572 6.98778507
1.96262782 0.56156319 9.21079686
1.21438739 3.09631169 7.59602622
3.95397668 4.04516111 12.75416799
4.21534279 3.11548595 9.44206657
1.54467777 3.63115539 10.95115552
3.40643256 0.92577015 0.08640375
0.86629692 1.00809319 13.12483818
1.70886070 5.88043838 1.75831529
4.21056329 6.64117496 3.56029967
0.77143560 8.20332956 0.05039344
3.14392187 9.04966286 5.22900190
3.92700933 9.37310710 2.12928386
1.56720566 7.72071178 2.97392841
0.94068403 5.33638220 6.03147599
1.48178406 5.86725462 9.01975777
4.05067328 6.58870738 10.95269508
0.51801589 8.06633459 7.32040409
3.06516792 9.03202330 12.60792593
3.84895358 9.34500592 9.52172624
1.36976976 7.73475265 10.32957038
3.58721341 7.00003425 14.18127526
1.19882434 5.63390413 13.31102708
1.93748486 10.46664914 1.62937481
4.20177392 11.38751181 3.64833562
0.46195624 12.83441983 0.22385629
3.71861669 13.77181002 5.41953983
3.72471470 13.97835354 2.20812426
1.38076184 12.67394943 3.41764143
0.93824421 10.17005502 5.94444236
1.91996576 10.34436453 8.88384067
4.21850202 11.29700880 10.94477607
0.62837856 12.82260819 7.64888143
4.07393075 13.57577583 12.74848719
3.86138391 13.97300838 9.56912435
1.58044170 12.67458519 10.82223668
0.82964289 10.11784884 13.45760697
5.83235222 0.97404098 1.76430756
7.92196934 1.54460517 4.11251298
7.03001901 3.39418427 0.50819829
9.03971256 3.99767257 5.24792890
9.01937531 3.63049356 1.92030773
6.54090869 4.10504787 3.61044879
8.38034206 1.11883066 7.35570721
6.02272741 1.08203304 5.60945701
5.90432572 1.02848155 8.98368369
6.85690342 3.48538710 7.69256554
8.94721375 3.99605717 12.79701914
9.09575748 3.18091065 9.53422018
6.63616440 4.25316599 10.93179555
8.24453895 0.66182210 0.04897655
5.72761350 1.41405841 13.15128994
5.90903512 6.06856756 1.44524269
9.07259044 6.75079230 3.78222510
5.88181727 8.43757089 14.53260787
7.90428781 9.09300913 5.37526885
8.93400319 9.55443432 2.40789130
8.31492119 6.52898438 7.18935293
5.97632808 5.78079859 5.66571666
5.45938653 5.84875294 8.75787209
9.06044773 6.60991823 11.12358100
5.85712907 8.34101685 7.28175779
7.97576663 8.99210253 12.78956654
8.74569228 9.38705327 9.68525249
6.32169346 7.76308622 10.43346892
8.46118180 6.78255519 14.40460668
6.08391692 5.85773833 12.96375912
6.62958555 10.62181414 1.70351112
8.89407534 11.38607151 3.69397370
5.67615942 13.06150118 0.11732471
8.81730703 13.72721902 5.37552745
8.62566546 14.00163369 2.19723394
6.26340577 12.96750552 3.49648125
8.33358192 11.80092197 6.84765074
5.87267960 10.21920138 6.05681894
6.60795483 10.59452236 9.14156508
8.75559103 11.24699576 10.99273514
5.74060463 13.04434762 7.48908361
9.20323218 13.69295062 12.47964478
8.84761416 13.79591414 9.29922056
6.42856450 13.21324525 10.87457261
8.29422784 11.78879591 14.14631851
5.81991350 10.20359797 13.41003007
10.80964466 0.87721685 1.74293235
14.05348319 1.55363400 3.93429714
11.70948733 3.35139408 0.39755905
13.18030272 4.07471790 5.46788607
13.87370348 4.25289752 2.16089580
11.45707082 3.01081925 3.41670332
13.43652380 1.65596735 7.14920669
10.78168839 1.35986924 5.62438739
11.06950301 0.93152457 9.03740572
11.61475811 3.63460387 7.80015643
13.69367519 4.16165890 12.86515243
13.78751209 3.92667754 9.50463320
11.41114335 4.24926319 11.08527489
13.19092074 0.95310582 0.03567513
10.60019373 1.48720315 13.12419874
11.22823489 5.79726853 1.88054321
13.96271391 6.61443559 3.90561115
10.62656006 8.24863791 0.11883010
12.94912917 8.99284521 5.47719736
13.86251052 9.44330261 2.46090011
11.33508178 7.84541030 3.14490637
13.18516660 6.65217456 7.27931134
10.89140160 5.90494013 5.79225693
10.28883240 5.94295479 8.89047165
14.03610282 6.75478184 11.16806744
10.67695689 8.42393707 7.34898050
12.79901789 9.19131465 12.63246406
13.75840580 9.52227983 9.68415945
11.28687574 7.83389113 10.37229841
13.40953024 6.93855183 14.46600516
11.05177008 5.70391570 13.28251222
11.72660850 10.57964971 1.63549594
13.78247929 11.41472274 3.85360952
10.39182523 12.95607015 0.06626031
12.86846291 13.84980996 5.53651698
13.48841600 14.08654000 2.47064673
11.04281636 12.70205282 3.27217092
13.32742574 11.60381021 6.97233704
10.75183411 10.18710948 6.01130544
11.42278283 10.66004440 9.14932754
14.09022926 11.45332265 10.98753931
10.88672548 13.05984852 7.34264834
13.58770912 13.65112873 12.77670118
13.99033249 14.31399145 9.85159219
11.39948207 12.87568945 10.59937270
10.72021230 10.19131168 13.31063063
1.02628693 0.13275743 6.20654541
2.86734322 1.40819692 11.78441433
3.37935565 7.03982749 6.67732445
3.31314379 11.90023703 6.58751846
3.24625022 11.94295785 13.85839859
7.66022725 1.53485692 11.79158564
6.46166653 7.75877268 2.86111959
12.66978051 1.58081533 11.65014429
13.09404623 11.96861420 13.92568979
0.96997221 13.88165636 6.65975499
1.88053452 1.45221798 12.22499595
3.32514379 8.04310333 6.27709554
3.10150267 12.78452829 6.04022589
2.99328528 12.81347126 13.25585856
6.72718992 1.60169026 12.27541472
6.66415203 6.84527690 2.31673397
11.63586544 1.51904175 11.99935548
12.87046210 12.81689720 13.37701140
1.64915788 0.07927883 5.32912061
2.82752303 0.73824478 10.93724866
4.02213795 7.05331212 7.54933324
4.00203589 12.13634368 7.39217052
3.94587403 12.24827006 14.63869426
7.55796400 0.89774319 10.92741986
5.74123848 7.54206090 3.64461602
12.74588361 1.00290841 10.74239734
13.78582070 12.22344608 14.72153893
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 57777
maximum and minimum number of plane-waves per node : 57777 57777
maximum number of plane-waves: 57777
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 315827. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22943. kBytes
fftplans : 26899. kBytes
grid : 69341. kBytes
one-center: 718. kBytes
wavefun : 165926. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =144 NGY =144 NGZ =144)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1152.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1266
Maximum index for augmentation-charges 979 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.120
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.6302257E+04 (-0.4991892E+05)
number of electron 1152.0000000 magnetization
augmentation part 1152.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -20502.48280121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3185.12304531
PAW double counting = 54144.20386374 -53125.59256463
entropy T*S EENTRO = -0.02132873
eigenvalues EBANDS = -279.56553100
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6302.25671477 eV
energy without entropy = 6302.27804350 energy(sigma->0) = 6302.26382435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.7373965E+04 (-0.7158213E+04)
number of electron 1152.0000000 magnetization
augmentation part 1152.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -20502.48280121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3185.12304531
PAW double counting = 54144.20386374 -53125.59256463
entropy T*S EENTRO = 0.02687011
eigenvalues EBANDS = -7653.57877027
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1071.70832566 eV
energy without entropy = -1071.73519577 energy(sigma->0) = -1071.71728236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.6717798E+03 (-0.6630155E+03)
number of electron 1152.0000000 magnetization
augmentation part 1152.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -20502.48280121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3185.12304531
PAW double counting = 54144.20386374 -53125.59256463
entropy T*S EENTRO = 0.05785714
eigenvalues EBANDS = -8325.38957023
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1743.48813859 eV
energy without entropy = -1743.54599573 energy(sigma->0) = -1743.50742431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2051082E+02 (-0.2039111E+02)
number of electron 1152.0000000 magnetization
augmentation part 1152.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -20502.48280121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3185.12304531
PAW double counting = 54144.20386374 -53125.59256463
entropy T*S EENTRO = 0.05935216
eigenvalues EBANDS = -8345.90188111
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1763.99895444 eV
energy without entropy = -1764.05830661 energy(sigma->0) = -1764.01873850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4353396E+00 (-0.4342548E+00)
number of electron 1151.9999823 magnetization
augmentation part 90.5499321 magnetization
Broyden mixing:
rms(total) = 0.86404E+01 rms(broyden)= 0.86331E+01
rms(prec ) = 0.10132E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -20502.48280121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3185.12304531
PAW double counting = 54144.20386374 -53125.59256463
entropy T*S EENTRO = 0.05939859
eigenvalues EBANDS = -8346.33726716
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.43429407 eV
energy without entropy = -1764.49369265 energy(sigma->0) = -1764.45409360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1930139E+03 (-0.1032555E+03)
number of electron 1151.9999860 magnetization
augmentation part 64.7817018 magnetization
Broyden mixing:
rms(total) = 0.43384E+01 rms(broyden)= 0.43333E+01
rms(prec ) = 0.45389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
0.8240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22669.67226633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3327.39684037
PAW double counting = 71470.94069387 -70476.37842952
entropy T*S EENTRO = 0.12617344
eigenvalues EBANDS = -6104.42540865
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1571.42036553 eV
energy without entropy = -1571.54653897 energy(sigma->0) = -1571.46242334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.4453774E+01 (-0.6134302E+01)
number of electron 1151.9999858 magnetization
augmentation part 67.3794768 magnetization
Broyden mixing:
rms(total) = 0.19151E+01 rms(broyden)= 0.19149E+01
rms(prec ) = 0.20422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0581
1.0581 1.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22459.98696299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3314.52659152
PAW double counting = 81961.05806842 -80952.45678352
entropy T*S EENTRO = 0.04888900
eigenvalues EBANDS = -6310.74842548
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.96659176 eV
energy without entropy = -1567.01548076 energy(sigma->0) = -1566.98288809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.8002079E+00 (-0.6774234E+00)
number of electron 1151.9999859 magnetization
augmentation part 67.5273436 magnetization
Broyden mixing:
rms(total) = 0.92659E+00 rms(broyden)= 0.92649E+00
rms(prec ) = 0.99760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
0.9439 0.9439 2.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22505.99614141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3317.90652302
PAW double counting = 86649.80226019 -85636.39552249
entropy T*S EENTRO = 0.05567270
eigenvalues EBANDS = -6272.13120721
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.16638390 eV
energy without entropy = -1566.22205660 energy(sigma->0) = -1566.18494147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2996890E-01 (-0.2530373E+00)
number of electron 1151.9999860 magnetization
augmentation part 67.3314149 magnetization
Broyden mixing:
rms(total) = 0.21931E+00 rms(broyden)= 0.21914E+00
rms(prec ) = 0.25702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
2.4093 0.9637 0.9250 0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22590.48067354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3324.27127996
PAW double counting = 90967.75482616 -89950.21857564
entropy T*S EENTRO = 0.02903308
eigenvalues EBANDS = -6198.14427412
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.19635281 eV
energy without entropy = -1566.22538588 energy(sigma->0) = -1566.20603050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2071656E-01 (-0.4331056E-01)
number of electron 1151.9999860 magnetization
augmentation part 67.3459136 magnetization
Broyden mixing:
rms(total) = 0.13327E+00 rms(broyden)= 0.13318E+00
rms(prec ) = 0.15840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
2.4256 1.0463 0.9467 0.8330 0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22603.43973554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3325.23322924
PAW double counting = 91228.23673047 -90210.20807129
entropy T*S EENTRO = 0.06771633
eigenvalues EBANDS = -6186.65753674
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.17563625 eV
energy without entropy = -1566.24335257 energy(sigma->0) = -1566.19820836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.8959456E-02 (-0.2158232E-01)
number of electron 1151.9999859 magnetization
augmentation part 67.3317541 magnetization
Broyden mixing:
rms(total) = 0.97380E-01 rms(broyden)= 0.97194E-01
rms(prec ) = 0.11529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
2.4160 1.2788 0.8723 0.8723 0.7015 0.7015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22609.34577044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3325.61218844
PAW double counting = 91073.74829874 -90055.66116803
entropy T*S EENTRO = 0.09670410
eigenvalues EBANDS = -6181.20896090
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.16667679 eV
energy without entropy = -1566.26338089 energy(sigma->0) = -1566.19891149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4958244E-02 (-0.1245711E-01)
number of electron 1151.9999860 magnetization
augmentation part 67.3501965 magnetization
Broyden mixing:
rms(total) = 0.73213E-01 rms(broyden)= 0.73040E-01
rms(prec ) = 0.93998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.4183 1.7376 0.8916 0.8916 0.8594 0.7596 0.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22611.66618067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3325.76122820
PAW double counting = 90936.23111741 -89918.11861287
entropy T*S EENTRO = 0.10648136
eigenvalues EBANDS = -6179.07769976
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.17163503 eV
energy without entropy = -1566.27811639 energy(sigma->0) = -1566.20712882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.6323785E-03 (-0.5158994E-02)
number of electron 1151.9999859 magnetization
augmentation part 67.3354253 magnetization
Broyden mixing:
rms(total) = 0.44042E-01 rms(broyden)= 0.43874E-01
rms(prec ) = 0.53364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.4378 2.0141 0.9514 0.9514 0.8940 0.7707 0.7707 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22616.00363925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3326.02461526
PAW double counting = 90757.23659420 -89739.10288619
entropy T*S EENTRO = 0.11238121
eigenvalues EBANDS = -6175.03009918
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.17100265 eV
energy without entropy = -1566.28338386 energy(sigma->0) = -1566.20846306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2464836E-02 (-0.3728050E-02)
number of electron 1151.9999860 magnetization
augmentation part 67.3433022 magnetization
Broyden mixing:
rms(total) = 0.43418E-01 rms(broyden)= 0.43335E-01
rms(prec ) = 0.56635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
2.5158 2.2489 0.9601 0.9601 0.8883 0.8024 0.8024 0.3999 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22617.50679546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3326.11866971
PAW double counting = 90676.11286720 -89657.96025934
entropy T*S EENTRO = 0.11498995
eigenvalues EBANDS = -6173.64497085
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.17346749 eV
energy without entropy = -1566.28845744 energy(sigma->0) = -1566.21179747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1654557E-02 (-0.1478801E-02)
number of electron 1151.9999860 magnetization
augmentation part 67.3408031 magnetization
Broyden mixing:
rms(total) = 0.15837E-01 rms(broyden)= 0.15755E-01
rms(prec ) = 0.19804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
2.6219 2.2741 1.0397 1.0397 0.9022 0.9022 0.8257 0.7638 0.4044 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22618.77525368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3326.19933219
PAW double counting = 90617.36903794 -89599.20521276
entropy T*S EENTRO = 0.11745251
eigenvalues EBANDS = -6172.46920043
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.17181293 eV
energy without entropy = -1566.28926544 energy(sigma->0) = -1566.21096377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1529151E-03 (-0.3338561E-03)
number of electron 1151.9999860 magnetization
augmentation part 67.3429183 magnetization
Broyden mixing:
rms(total) = 0.10497E-01 rms(broyden)= 0.10477E-01
rms(prec ) = 0.13297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
2.6701 2.2193 1.4492 1.0974 0.9248 0.9248 0.8335 0.8335 0.4523 0.4257
0.4257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22619.05991885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3326.21599795
PAW double counting = 90595.49836874 -89577.32804490
entropy T*S EENTRO = 0.11778826
eigenvalues EBANDS = -6172.20818834
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.17196585 eV
energy without entropy = -1566.28975411 energy(sigma->0) = -1566.21122860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.6691570E-04 (-0.2446477E-03)
number of electron 1151.9999860 magnetization
augmentation part 67.3448737 magnetization
Broyden mixing:
rms(total) = 0.11640E-01 rms(broyden)= 0.11592E-01
rms(prec ) = 0.15143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.7704 2.3197 1.4580 0.8958 0.8958 0.9682 0.9682 0.9412 0.7168 0.4833
0.3866 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22619.10684739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3326.21929781
PAW double counting = 90590.59644875 -89572.42400121
entropy T*S EENTRO = 0.11954660
eigenvalues EBANDS = -6172.16850864
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.17203276 eV
energy without entropy = -1566.29157937 energy(sigma->0) = -1566.21188163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1357083E-03 (-0.9001490E-04)
number of electron 1151.9999860 magnetization
augmentation part 67.3439762 magnetization
Broyden mixing:
rms(total) = 0.32457E-02 rms(broyden)= 0.32161E-02
rms(prec ) = 0.39323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
2.7756 2.3639 1.8729 1.0572 1.0572 0.8540 0.8540 0.8847 0.7647 0.7647
0.4623 0.3853 0.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22619.29072218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3326.22968482
PAW double counting = 90584.03724144 -89565.86577408
entropy T*S EENTRO = 0.11953675
eigenvalues EBANDS = -6171.99389510
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.17189706 eV
energy without entropy = -1566.29143381 energy(sigma->0) = -1566.21174264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3709589E-05 (-0.1612789E-04)
number of electron 1151.9999860 magnetization
augmentation part 67.3436238 magnetization
Broyden mixing:
rms(total) = 0.19843E-02 rms(broyden)= 0.19788E-02
rms(prec ) = 0.25688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
2.9242 2.4797 1.8667 1.1775 1.1775 0.8566 0.8566 0.8662 0.8662 0.6587
0.6587 0.4536 0.3861 0.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22619.30112482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3326.22978295
PAW double counting = 90586.54150379 -89568.37171015
entropy T*S EENTRO = 0.11965679
eigenvalues EBANDS = -6171.98204062
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.17190077 eV
energy without entropy = -1566.29155756 energy(sigma->0) = -1566.21178636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.2464381E-05 (-0.5287476E-05)
number of electron 1151.9999860 magnetization
augmentation part 67.3436238 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.64599885
Ewald energy TEWEN = -45873.07956361
-Hartree energ DENC = -22619.33098477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3326.23149912
PAW double counting = 90586.39852189 -89568.22935940
entropy T*S EENTRO = 0.11977626
eigenvalues EBANDS = -6171.95338271
atomic energy EATOM = 67325.02559606
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.17189830 eV
energy without entropy = -1566.29167456 energy(sigma->0) = -1566.21182372
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -89.0858 2 -88.7871 3 -88.5619 4 -88.7966 5 -88.0224
6 -88.1386 7 -88.2094 8 -87.9922 9 -88.5121 10 -88.0657
11 -88.5401 12 -88.9008 13 -87.6146 14 -88.6965 15 -88.5176
16 -88.6813 17 -88.0400 18 -88.3265 19 -89.2457 20 -89.2574
21 -88.1215 22 -88.1491 23 -89.4393 24 -89.1438 25 -89.1345
26 -88.7180 27 -88.9790 28 -88.7645 29 -88.8641 30 -88.0165
31 -88.6369 32 -87.8235 33 -88.6134 34 -88.6476 35 -87.9015
36 -87.7194 37 -88.5640 38 -88.6405 39 -88.8893 40 -88.7548
41 -88.8151 42 -88.6856 43 -89.2786 44 -88.5468 45 -89.0204
46 -88.5821 47 -89.3365 48 -88.7305 49 -88.8066 50 -87.9864
51 -88.3257 52 -88.5071 53 -88.7984 54 -88.2949 55 -88.1619
56 -87.7763 57 -88.4485 58 -88.5072 59 -88.3299 60 -88.5106
61 -88.2332 62 -88.6109 63 -88.5782 64 -88.5324 65 -87.7783
66 -88.5629 67 -88.6879 68 -88.5509 69 -88.8482 70 -87.8990
71 -89.0621 72 -89.1709 73 -73.4433 74 -73.5045 75 -73.1938
76 -73.0384 77 -73.2497 78 -73.5457 79 -73.2339 80 -73.5920
81 -72.4513 82 -72.8970 83 -72.8385 84 -73.0544 85 -73.5784
86 -73.7096 87 -72.9238 88 -73.5512 89 -73.0106 90 -73.5873
91 -72.9795 92 -73.4021 93 -73.1502 94 -72.4220 95 -73.2235
96 -72.5998 97 -72.9983 98 -73.2359 99 -73.0854 100 -72.9187
101 -73.3778 102 -72.9787 103 -73.3241 104 -73.6883 105 -74.0260
106 -74.0312 107 -73.5265 108 -73.0780 109 -73.1388 110 -73.2871
111 -73.5445 112 -73.5682 113 -74.1885 114 -73.8265 115 -72.7395
116 -73.6458 117 -73.0802 118 -73.4048 119 -73.2772 120 -72.9712
121 -73.6754 122 -73.5677 123 -73.2172 124 -73.7131 125 -73.1956
126 -72.8579 127 -72.6533 128 -72.9861 129 -73.3861 130 -73.6101
131 -73.7343 132 -72.8285 133 -72.8505 134 -72.9508 135 -72.6846
136 -72.8430 137 -73.3339 138 -73.0787 139 -73.1369 140 -73.2412
141 -73.1593 142 -73.0594 143 -73.2902 144 -73.0425 145 -73.5052
146 -73.2873 147 -72.9414 148 -73.7190 149 -73.0239 150 -73.4906
151 -73.2482 152 -73.3832 153 -73.1309 154 -73.4784 155 -73.0090
156 -73.8397 157 -72.9084 158 -73.6915 159 -73.4910 160 -73.2137
161 -73.0165 162 -73.2113 163 -72.6188 164 -73.2699 165 -72.9381
166 -72.9130 167 -73.0821 168 -73.1927 169 -73.0322 170 -73.4140
171 -72.9122 172 -72.8671 173 -72.4175 174 -72.6611 175 -73.6795
176 -73.3297 177 -72.5641 178 -72.9147 179 -72.9093 180 -73.1300
181 -72.9320 182 -72.9760 183 -72.5423 184 -73.4206 185 -72.4125
186 -72.9259 187 -72.9996 188 -73.0250 189 -73.0143 190 -73.1023
191 -72.8134 192 -73.1724 193 -72.8062 194 -73.0686 195 -72.9649
196 -72.8129 197 -73.5478 198 -73.0192 199 -73.4476 200 -73.0635
201 -73.3282 202 -73.0602 203 -73.4672 204 -74.2126 205 -74.2720
206 -73.4740 207 -72.7177 208 -51.0692 209 -50.8786 210 -50.8356
211 -51.1197 212 -51.1298 213 -50.8437 214 -50.6255 215 -51.1144
216 -50.5168 217 -35.0652 218 -35.1771 219 -34.7484 220 -36.0958
221 -35.6294 222 -35.4062 223 -35.1507 224 -34.7849 225 -36.3563
226 -35.2203 227 -35.1725 228 -34.8501 229 -35.2851 230 -34.9766
231 -35.0752 232 -34.9072 233 -35.0038 234 -34.8863
E-fermi : 1.5321 XC(G=0): -8.9850 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.1663 2.00000
2 -17.8469 2.00000
3 -17.6689 2.00000
4 -17.6080 2.00000
5 -17.3753 2.00000
6 -17.3507 2.00000
7 -17.2623 2.00000
8 -17.2294 2.00000
9 -17.1946 2.00000
10 -17.1755 2.00000
11 -17.1660 2.00000
12 -17.1207 2.00000
13 -17.1043 2.00000
14 -17.0800 2.00000
15 -17.0227 2.00000
16 -17.0020 2.00000
17 -16.9815 2.00000
18 -16.9650 2.00000
19 -16.9367 2.00000
20 -16.8982 2.00000
21 -16.8838 2.00000
22 -16.8618 2.00000
23 -16.7954 2.00000
24 -16.7858 2.00000
25 -16.7516 2.00000
26 -16.7206 2.00000
27 -16.7085 2.00000
28 -16.7056 2.00000
29 -16.6689 2.00000
30 -16.6445 2.00000
31 -16.6361 2.00000
32 -16.6128 2.00000
33 -16.6018 2.00000
34 -16.5988 2.00000
35 -16.5720 2.00000
36 -16.5537 2.00000
37 -16.5376 2.00000
38 -16.5308 2.00000
39 -16.5104 2.00000
40 -16.4964 2.00000
41 -16.4755 2.00000
42 -16.4706 2.00000
43 -16.4287 2.00000
44 -16.4234 2.00000
45 -16.3939 2.00000
46 -16.3615 2.00000
47 -16.3485 2.00000
48 -16.3342 2.00000
49 -16.3032 2.00000
50 -16.2979 2.00000
51 -16.2853 2.00000
52 -16.2679 2.00000
53 -16.2539 2.00000
54 -16.2431 2.00000
55 -16.2120 2.00000
56 -16.2063 2.00000
57 -16.1960 2.00000
58 -16.1830 2.00000
59 -16.1649 2.00000
60 -16.1413 2.00000
61 -16.1246 2.00000
62 -16.1146 2.00000
63 -16.0938 2.00000
64 -16.0805 2.00000
65 -16.0734 2.00000
66 -16.0650 2.00000
67 -16.0393 2.00000
68 -16.0271 2.00000
69 -16.0192 2.00000
70 -16.0120 2.00000
71 -15.9870 2.00000
72 -15.9798 2.00000
73 -15.9739 2.00000
74 -15.9619 2.00000
75 -15.9505 2.00000
76 -15.9214 2.00000
77 -15.9107 2.00000
78 -15.9048 2.00000
79 -15.8960 2.00000
80 -15.8852 2.00000
81 -15.8779 2.00000
82 -15.8618 2.00000
83 -15.8458 2.00000
84 -15.8279 2.00000
85 -15.8244 2.00000
86 -15.8030 2.00000
87 -15.7967 2.00000
88 -15.7558 2.00000
89 -15.7459 2.00000
90 -15.7351 2.00000
91 -15.7251 2.00000
92 -15.7127 2.00000
93 -15.7019 2.00000
94 -15.6957 2.00000
95 -15.6813 2.00000
96 -15.6581 2.00000
97 -15.6515 2.00000
98 -15.6390 2.00000
99 -15.6103 2.00000
100 -15.6021 2.00000
101 -15.5889 2.00000
102 -15.5670 2.00000
103 -15.5600 2.00000
104 -15.5401 2.00000
105 -15.5371 2.00000
106 -15.5226 2.00000
107 -15.5115 2.00000
108 -15.5075 2.00000
109 -15.4942 2.00000
110 -15.4802 2.00000
111 -15.4746 2.00000
112 -15.4563 2.00000
113 -15.4524 2.00000
114 -15.4380 2.00000
115 -15.4267 2.00000
116 -15.4125 2.00000
117 -15.3982 2.00000
118 -15.3776 2.00000
119 -15.3683 2.00000
120 -15.3433 2.00000
121 -15.3378 2.00000
122 -15.2982 2.00000
123 -15.2930 2.00000
124 -15.2624 2.00000
125 -15.2580 2.00000
126 -15.2334 2.00000
127 -15.2285 2.00000
128 -15.1733 2.00000
129 -15.1361 2.00000
130 -15.1184 2.00000
131 -15.0387 2.00000
132 -15.0001 2.00000
133 -14.9881 2.00000
134 -14.9379 2.00000
135 -14.8778 2.00000
136 -10.5375 2.00000
137 -10.4123 2.00000
138 -10.2974 2.00000
139 -10.0588 2.00000
140 -10.0516 2.00000
141 -10.0024 2.00000
142 -9.9211 2.00000
143 -9.7863 2.00000
144 -9.6601 2.00000
145 -6.9173 2.00000
146 -6.8727 2.00000
147 -6.7853 2.00000
148 -6.5932 2.00000
149 -6.5729 2.00000
150 -6.5127 2.00000
151 -6.4982 2.00000
152 -6.3899 2.00000
153 -6.3225 2.00000
154 -6.2712 2.00000
155 -6.2480 2.00000
156 -6.1999 2.00000
157 -6.1584 2.00000
158 -6.1451 2.00000
159 -6.1129 2.00000
160 -6.0984 2.00000
161 -6.0508 2.00000
162 -6.0143 2.00000
163 -5.9971 2.00000
164 -5.9724 2.00000
165 -5.9492 2.00000
166 -5.9321 2.00000
167 -5.8800 2.00000
168 -5.8598 2.00000
169 -5.8453 2.00000
170 -5.8216 2.00000
171 -5.7732 2.00000
172 -5.7566 2.00000
173 -5.7193 2.00000
174 -5.6963 2.00000
175 -5.6440 2.00000
176 -5.6168 2.00000
177 -5.5732 2.00000
178 -5.5608 2.00000
179 -5.5171 2.00000
180 -5.4732 2.00000
181 -5.4466 2.00000
182 -5.3945 2.00000
183 -5.3733 2.00000
184 -5.3549 2.00000
185 -5.3263 2.00000
186 -5.2909 2.00000
187 -5.2459 2.00000
188 -5.2287 2.00000
189 -5.2079 2.00000
190 -5.1967 2.00000
191 -5.1317 2.00000
192 -5.0892 2.00000
193 -5.0704 2.00000
194 -5.0570 2.00000
195 -4.9968 2.00000
196 -4.9773 2.00000
197 -4.9533 2.00000
198 -4.8922 2.00000
199 -4.8786 2.00000
200 -4.8327 2.00000
201 -4.8264 2.00000
202 -4.8069 2.00000
203 -4.7684 2.00000
204 -4.7637 2.00000
205 -4.7265 2.00000
206 -4.6685 2.00000
207 -4.6531 2.00000
208 -4.5810 2.00000
209 -4.5580 2.00000
210 -4.4979 2.00000
211 -4.4821 2.00000
212 -4.4661 2.00000
213 -4.4386 2.00000
214 -4.3869 2.00000
215 -4.3638 2.00000
216 -4.2968 2.00000
217 -4.2759 2.00000
218 -4.2497 2.00000
219 -4.2122 2.00000
220 -4.1712 2.00000
221 -4.1014 2.00000
222 -4.0337 2.00000
223 -3.9546 2.00000
224 -3.9340 2.00000
225 -3.8725 2.00000
226 -3.8246 2.00000
227 -3.7850 2.00000
228 -3.7197 2.00000
229 -3.7154 2.00000
230 -3.6989 2.00000
231 -3.6474 2.00000
232 -3.6348 2.00000
233 -3.6239 2.00000
234 -3.5725 2.00000
235 -3.5430 2.00000
236 -3.5314 2.00000
237 -3.4961 2.00000
238 -3.4863 2.00000
239 -3.4738 2.00000
240 -3.4542 2.00000
241 -3.4331 2.00000
242 -3.4032 2.00000
243 -3.3975 2.00000
244 -3.3738 2.00000
245 -3.3434 2.00000
246 -3.3291 2.00000
247 -3.3155 2.00000
248 -3.2927 2.00000
249 -3.2814 2.00000
250 -3.2592 2.00000
251 -3.2505 2.00000
252 -3.2385 2.00000
253 -3.2046 2.00000
254 -3.1935 2.00000
255 -3.1705 2.00000
256 -3.1602 2.00000
257 -3.1486 2.00000
258 -3.1265 2.00000
259 -3.1091 2.00000
260 -3.0921 2.00000
261 -3.0821 2.00000
262 -3.0584 2.00000
263 -3.0393 2.00000
264 -3.0316 2.00000
265 -3.0200 2.00000
266 -3.0162 2.00000
267 -2.9935 2.00000
268 -2.9773 2.00000
269 -2.9589 2.00000
270 -2.9385 2.00000
271 -2.9262 2.00000
272 -2.9164 2.00000
273 -2.8996 2.00000
274 -2.8918 2.00000
275 -2.8721 2.00000
276 -2.8562 2.00000
277 -2.8538 2.00000
278 -2.8458 2.00000
279 -2.8187 2.00000
280 -2.7969 2.00000
281 -2.7857 2.00000
282 -2.7635 2.00000
283 -2.7539 2.00000
284 -2.7455 2.00000
285 -2.7325 2.00000
286 -2.7193 2.00000
287 -2.7036 2.00000
288 -2.6777 2.00000
289 -2.6705 2.00000
290 -2.6567 2.00000
291 -2.6296 2.00000
292 -2.6214 2.00000
293 -2.5944 2.00000
294 -2.5482 2.00000
295 -2.5079 2.00000
296 -2.4960 2.00000
297 -2.4895 2.00000
298 -2.4668 2.00000
299 -2.4362 2.00000
300 -2.4067 2.00000
301 -2.3974 2.00000
302 -2.3883 2.00000
303 -2.3641 2.00000
304 -2.3489 2.00000
305 -2.3316 2.00000
306 -2.3090 2.00000
307 -2.2765 2.00000
308 -2.2679 2.00000
309 -2.2491 2.00000
310 -2.2090 2.00000
311 -2.1847 2.00000
312 -2.1730 2.00000
313 -2.1511 2.00000
314 -2.1480 2.00000
315 -2.1022 2.00000
316 -2.0957 2.00000
317 -2.0738 2.00000
318 -2.0645 2.00000
319 -2.0418 2.00000
320 -2.0398 2.00000
321 -2.0194 2.00000
322 -2.0146 2.00000
323 -2.0004 2.00000
324 -1.9785 2.00000
325 -1.9712 2.00000
326 -1.9470 2.00000
327 -1.9393 2.00000
328 -1.9248 2.00000
329 -1.9202 2.00000
330 -1.9037 2.00000
331 -1.8904 2.00000
332 -1.8723 2.00000
333 -1.8640 2.00000
334 -1.8447 2.00000
335 -1.8362 2.00000
336 -1.8175 2.00000
337 -1.8110 2.00000
338 -1.8089 2.00000
339 -1.7990 2.00000
340 -1.7631 2.00000
341 -1.7556 2.00000
342 -1.7540 2.00000
343 -1.7255 2.00000
344 -1.7232 2.00000
345 -1.6999 2.00000
346 -1.6842 2.00000
347 -1.6712 2.00000
348 -1.6592 2.00000
349 -1.6505 2.00000
350 -1.6284 2.00000
351 -1.6209 2.00000
352 -1.6176 2.00000
353 -1.6085 2.00000
354 -1.5867 2.00000
355 -1.5812 2.00000
356 -1.5712 2.00000
357 -1.5545 2.00000
358 -1.5429 2.00000
359 -1.5328 2.00000
360 -1.5110 2.00000
361 -1.5080 2.00000
362 -1.4923 2.00000
363 -1.4860 2.00000
364 -1.4663 2.00000
365 -1.4558 2.00000
366 -1.4544 2.00000
367 -1.4385 2.00000
368 -1.4268 2.00000
369 -1.4257 2.00000
370 -1.4087 2.00000
371 -1.3922 2.00000
372 -1.3669 2.00000
373 -1.3638 2.00000
374 -1.3439 2.00000
375 -1.3361 2.00000
376 -1.3231 2.00000
377 -1.3070 2.00000
378 -1.2997 2.00000
379 -1.2897 2.00000
380 -1.2819 2.00000
381 -1.2671 2.00000
382 -1.2600 2.00000
383 -1.2463 2.00000
384 -1.2418 2.00000
385 -1.2277 2.00000
386 -1.2160 2.00000
387 -1.2005 2.00000
388 -1.1949 2.00000
389 -1.1840 2.00000
390 -1.1670 2.00000
391 -1.1580 2.00000
392 -1.1370 2.00000
393 -1.1319 2.00000
394 -1.1263 2.00000
395 -1.1008 2.00000
396 -1.0975 2.00000
397 -1.0823 2.00000
398 -1.0721 2.00000
399 -1.0695 2.00000
400 -1.0614 2.00000
401 -1.0439 2.00000
402 -1.0376 2.00000
403 -1.0161 2.00000
404 -1.0100 2.00000
405 -0.9992 2.00000
406 -0.9775 2.00000
407 -0.9755 2.00000
408 -0.9699 2.00000
409 -0.9524 2.00000
410 -0.9367 2.00000
411 -0.9265 2.00000
412 -0.9172 2.00000
413 -0.8924 2.00000
414 -0.8676 2.00000
415 -0.8662 2.00000
416 -0.8593 2.00000
417 -0.8540 2.00000
418 -0.8330 2.00000
419 -0.8236 2.00000
420 -0.8102 2.00000
421 -0.8025 2.00000
422 -0.7867 2.00000
423 -0.7848 2.00000
424 -0.7646 2.00000
425 -0.7545 2.00000
426 -0.7435 2.00000
427 -0.7327 2.00000
428 -0.7229 2.00000
429 -0.7073 2.00000
430 -0.6899 2.00000
431 -0.6786 2.00000
432 -0.6708 2.00000
433 -0.6528 2.00000
434 -0.6368 2.00000
435 -0.6283 2.00000
436 -0.6173 2.00000
437 -0.6001 2.00000
438 -0.5924 2.00000
439 -0.5807 2.00000
440 -0.5748 2.00000
441 -0.5651 2.00000
442 -0.5327 2.00000
443 -0.5218 2.00000
444 -0.5068 2.00000
445 -0.4972 2.00000
446 -0.4849 2.00000
447 -0.4764 2.00000
448 -0.4584 2.00000
449 -0.4436 2.00000
450 -0.4203 2.00000
451 -0.4177 2.00000
452 -0.4084 2.00000
453 -0.3996 2.00000
454 -0.3750 2.00000
455 -0.3565 2.00000
456 -0.3508 2.00000
457 -0.3419 2.00000
458 -0.3396 2.00000
459 -0.3299 2.00000
460 -0.3054 2.00000
461 -0.3010 2.00000
462 -0.2906 2.00000
463 -0.2772 2.00000
464 -0.2695 2.00000
465 -0.2528 2.00000
466 -0.2516 2.00000
467 -0.2385 2.00000
468 -0.2203 2.00000
469 -0.2105 2.00000
470 -0.1840 2.00000
471 -0.1793 2.00000
472 -0.1763 2.00000
473 -0.1611 2.00000
474 -0.1540 2.00000
475 -0.1454 2.00000
476 -0.1399 2.00000
477 -0.1204 2.00000
478 -0.1023 2.00000
479 -0.0821 2.00000
480 -0.0689 2.00000
481 -0.0674 2.00000
482 -0.0422 2.00000
483 -0.0361 2.00000
484 -0.0331 2.00000
485 -0.0203 2.00000
486 -0.0103 2.00000
487 0.0138 2.00000
488 0.0235 2.00000
489 0.0431 2.00000
490 0.0501 2.00000
491 0.0563 2.00000
492 0.0741 2.00000
493 0.0811 2.00000
494 0.0911 2.00000
495 0.1123 2.00000
496 0.1363 2.00000
497 0.1459 2.00000
498 0.1563 2.00000
499 0.1708 2.00000
500 0.1900 2.00000
501 0.1928 2.00000
502 0.2078 2.00000
503 0.2207 2.00000
504 0.2248 2.00000
505 0.2396 2.00000
506 0.2419 2.00000
507 0.2505 2.00000
508 0.2665 2.00000
509 0.2705 2.00000
510 0.2854 2.00000
511 0.2930 2.00000
512 0.3228 2.00000
513 0.3237 2.00000
514 0.3462 2.00000
515 0.3543 2.00000
516 0.3622 2.00000
517 0.3848 2.00000
518 0.3905 2.00000
519 0.4042 2.00000
520 0.4173 2.00000
521 0.4309 2.00000
522 0.4382 2.00000
523 0.4444 2.00000
524 0.4522 2.00000
525 0.4595 2.00000
526 0.4866 2.00000
527 0.4912 2.00000
528 0.5102 2.00000
529 0.5169 2.00000
530 0.5426 2.00000
531 0.5506 2.00000
532 0.5625 2.00000
533 0.5742 2.00000
534 0.5790 2.00000
535 0.5930 2.00000
536 0.5994 2.00000
537 0.6109 2.00000
538 0.6302 2.00000
539 0.6419 2.00000
540 0.6587 2.00000
541 0.6603 2.00000
542 0.6780 2.00000
543 0.6976 2.00000
544 0.7121 2.00000
545 0.7319 2.00000
546 0.7371 2.00000
547 0.7486 2.00000
548 0.7616 2.00000
549 0.7735 2.00000
550 0.7847 2.00000
551 0.7982 2.00000
552 0.8180 2.00001
553 0.8326 2.00001
554 0.8818 2.00004
555 0.8956 2.00007
556 0.9003 2.00007
557 0.9050 2.00009
558 0.9176 2.00012
559 0.9297 2.00017
560 0.9468 2.00028
561 0.9695 2.00051
562 0.9719 2.00054
563 1.0115 2.00144
564 1.0377 2.00262
565 1.0468 2.00320
566 1.0909 2.00778
567 1.1204 2.01318
568 1.1377 2.01748
569 1.2206 2.05007
570 1.2434 2.06015
571 1.2877 2.07091
572 1.3213 2.05976
573 1.3338 2.04850
574 1.3745 1.97387
575 1.3961 1.90544
576 1.4239 1.78368
577 3.0929 -0.00000
578 3.7890 -0.00000
579 3.9284 -0.00000
580 3.9788 -0.00000
581 4.0617 -0.00000
582 4.1054 -0.00000
583 4.1687 -0.00000
584 4.2699 -0.00000
585 4.3918 -0.00000
586 4.4413 -0.00000
587 4.4652 -0.00000
588 4.5020 -0.00000
589 4.5834 -0.00000
590 4.6025 -0.00000
591 4.6264 -0.00000
592 4.6574 -0.00000
593 4.6939 -0.00000
594 4.7292 -0.00000
595 4.7996 -0.00000
596 4.8108 -0.00000
597 4.9131 -0.00000
598 4.9358 -0.00000
599 4.9811 -0.00000
600 4.9917 -0.00000
601 5.0405 -0.00000
602 5.0671 -0.00000
603 5.0745 -0.00000
604 5.1301 -0.00000
605 5.1529 -0.00000
606 5.1993 -0.00000
607 5.2472 -0.00000
608 5.2829 -0.00000
609 5.3401 -0.00000
610 5.3976 -0.00000
611 5.4020 -0.00000
612 5.4650 -0.00000
613 5.5037 -0.00000
614 5.5280 -0.00000
615 5.5731 -0.00000
616 5.5880 -0.00000
617 5.6407 -0.00000
618 5.6845 -0.00000
619 5.7141 -0.00000
620 5.7689 -0.00000
621 5.7804 -0.00000
622 5.8314 -0.00000
623 5.8418 -0.00000
624 5.8562 -0.00000
625 5.8711 -0.00000
626 5.9276 -0.00000
627 5.9949 -0.00000
628 6.0294 -0.00000
629 6.0917 -0.00000
630 6.1024 -0.00000
631 6.1578 -0.00000
632 6.1806 -0.00000
633 6.2300 -0.00000
634 6.2740 -0.00000
635 6.2916 -0.00000
636 6.3038 -0.00000
637 6.3412 -0.00000
638 6.3447 -0.00000
639 6.3898 -0.00000
640 6.4023 -0.00000
641 6.4343 -0.00000
642 6.4573 -0.00000
643 6.4824 -0.00000
644 6.5104 -0.00000
645 6.5431 -0.00000
646 6.6223 -0.00000
647 6.6833 -0.00000
648 6.7097 -0.00000
649 6.7704 -0.00000
650 6.7904 -0.00000
651 6.8077 -0.00000
652 6.8554 0.00000
653 6.8830 0.00000
654 6.9142 0.00000
655 6.9412 0.00000
656 6.9590 0.00000
657 6.9947 0.00000
658 7.0434 0.00000
659 7.0528 0.00000
660 7.0714 0.00000
661 7.1022 0.00000
662 7.1176 0.00000
663 7.1365 0.00000
664 7.1663 0.00000
665 7.1702 0.00000
666 7.1984 0.00000
667 7.2198 0.00000
668 7.2343 0.00000
669 7.2591 0.00000
670 7.2691 0.00000
671 7.2958 0.00000
672 7.3122 0.00000
673 7.3354 0.00000
674 7.3457 0.00000
675 7.3673 0.00000
676 7.3723 0.00000
677 7.3986 0.00000
678 7.4229 0.00000
679 7.4422 0.00000
680 7.4605 0.00000
681 7.4757 0.00000
682 7.4888 0.00000
683 7.5197 0.00000
684 7.5417 0.00000
685 7.5594 0.00000
686 7.5855 0.00000
687 7.6088 0.00000
688 7.6243 0.00000
689 7.6516 0.00000
690 7.6800 0.00000
691 7.7112 0.00000
692 7.7149 0.00000
693 7.7444 0.00000
694 7.7662 0.00000
695 7.7988 0.00000
696 7.8030 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.981 26.487 -0.006 -0.008 -0.008 -0.012 -0.015 -0.015
26.487 36.967 -0.009 -0.011 -0.011 -0.016 -0.020 -0.020
-0.006 -0.009 4.222 0.000 0.001 7.874 0.001 0.001
-0.008 -0.011 0.000 4.223 -0.000 0.001 7.876 -0.001
-0.008 -0.011 0.001 -0.000 4.224 0.001 -0.001 7.877
-0.012 -0.016 7.874 0.001 0.001 14.697 0.002 0.003
-0.015 -0.020 0.001 7.876 -0.001 0.002 14.699 -0.002
-0.015 -0.020 0.001 -0.001 7.877 0.003 -0.002 14.702
total augmentation occupancy for first ion, spin component: 1
4.932 -2.149 0.120 0.164 0.722 -0.055 -0.072 -0.274
-2.149 1.221 -0.061 -0.081 -0.423 0.027 0.035 0.147
0.120 -0.061 2.669 -0.069 -0.296 -0.717 0.025 0.102
0.164 -0.081 -0.069 2.477 -0.097 0.026 -0.674 0.030
0.722 -0.423 -0.296 -0.097 2.756 0.102 0.030 -0.759
-0.055 0.027 -0.717 0.026 0.102 0.213 -0.009 -0.035
-0.072 0.035 0.025 -0.674 0.030 -0.009 0.200 -0.010
-0.274 0.147 0.102 0.030 -0.759 -0.035 -0.010 0.230
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -15435.50627-14862.37335-15575.87953 101.78754 -47.20435 -138.45560
Hartree 7656.87631 7881.94368 7080.50285 49.84105 10.67479 -63.72635
E(xc) -5092.11863 -5090.38792 -5087.69549 1.07875 -0.55451 -0.68667
Local -9004.38609 -9750.32999 -8022.45277 -145.40469 28.73237 189.05693
n-local -1004.18752 -1008.00162 -991.23211 -4.22595 -0.56178 -0.01883
augment 495.24836 489.12552 467.43796 0.73241 0.58840 0.77917
Kinetic 20397.27221 20321.39341 19970.16393 10.82449 -5.94317 2.57430
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -558.1556274 -589.9842623 -730.5091526 14.6336065 -14.2682469 -10.4770458
in kB -279.9774345 -295.9430525 -366.4319920 7.3403893 -7.1571206 -5.2554095
external PRESSURE = -314.1174930 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.331E+02 -.944E+01 0.114E+02 -.300E+02 0.111E+02 -.917E+01 -.247E+01 -.685E+00 -.109E+01 0.321E-02 -.373E-02 -.152E-02
0.344E+01 -.219E+02 -.395E+00 -.224E+01 0.224E+02 0.170E+01 -.175E+00 0.378E+00 -.952E+00 0.118E-03 -.192E-02 -.161E-03
0.194E+02 0.106E+02 0.212E+02 -.194E+02 -.888E+01 -.197E+02 -.532E+00 -.792E+00 -.160E+01 0.401E-02 -.485E-03 -.280E-03
-.233E+02 -.210E+02 -.971E+01 0.200E+02 0.190E+02 0.108E+02 0.313E+01 0.162E+01 -.588E+00 0.260E-02 0.821E-03 -.118E-02
0.355E+02 -.117E+02 0.141E+02 -.371E+02 0.104E+02 -.185E+02 0.196E+01 0.362E+01 0.477E+01 0.367E-02 -.548E-02 0.235E-02
-.506E+01 -.289E+02 0.267E+02 0.161E+00 0.324E+02 -.318E+02 0.594E+01 -.374E+01 0.585E+01 -.916E-03 -.866E-02 -.138E-02
-.131E+02 0.253E+02 0.153E+02 0.112E+02 -.239E+02 -.141E+02 0.777E+00 -.550E+00 -.148E+01 0.604E-02 0.284E-02 0.539E-03
-.364E+02 -.767E+01 0.106E+02 0.315E+02 -.124E+00 -.763E+01 0.461E+01 0.924E+01 -.306E+01 0.115E-02 -.378E-02 0.142E-02
-.135E+02 0.265E+02 -.122E+02 0.125E+02 -.261E+02 0.968E+01 0.146E+01 -.178E+00 0.240E+01 0.439E-02 0.303E-02 0.403E-03
0.514E+02 0.155E+02 -.261E+02 -.515E+02 -.131E+02 0.312E+02 0.461E+00 -.387E+01 -.518E+01 0.218E-03 0.331E-02 -.471E-03
0.300E+02 -.840E+01 -.300E+01 -.291E+02 0.836E+01 0.337E+01 -.130E+01 0.401E+00 -.444E+00 0.564E-02 0.267E-02 0.476E-03
-.659E+00 -.732E+00 -.209E+02 -.425E+00 -.292E+00 0.184E+02 0.540E+00 0.105E+01 0.142E+01 0.151E-02 0.143E-02 0.167E-02
-.445E+02 0.257E+02 0.559E+01 0.491E+02 -.243E+02 -.706E+01 -.555E+01 -.148E+01 0.274E+01 0.245E-02 0.745E-02 -.211E-04
0.424E+02 0.231E+02 -.462E+01 -.395E+02 -.249E+02 0.419E+01 -.271E+01 0.905E+00 0.167E+00 0.124E-02 0.376E-02 0.468E-03
0.138E+02 0.106E+01 0.698E+01 -.132E+02 -.176E+01 -.588E+01 -.909E+00 0.411E+00 -.104E+01 0.445E-02 0.264E-02 -.186E-02
0.602E+01 0.935E+01 -.106E+02 -.655E+01 -.101E+02 0.104E+02 0.209E+00 0.438E+00 0.279E+00 0.612E-04 0.557E-02 -.799E-03
-.134E+02 -.229E+02 -.286E+01 0.207E+02 0.230E+02 -.758E+00 -.783E+01 -.168E+01 0.373E+01 0.850E-02 0.180E-02 -.443E-02
-.457E+01 -.479E+00 -.114E+02 0.161E+01 0.582E+01 0.159E+02 0.386E+01 -.597E+01 -.515E+01 -.263E-02 -.168E-02 0.201E-02
-.189E+02 0.136E+02 -.677E+00 0.175E+02 -.106E+02 0.688E+00 0.805E+00 -.177E+01 0.185E+00 0.480E-02 -.146E-02 -.216E-02
0.317E+02 -.131E+02 -.137E+02 -.308E+02 0.109E+02 0.101E+02 -.105E+01 0.109E+01 0.252E+01 -.179E-03 -.236E-02 -.798E-03
-.125E+02 -.141E+02 0.358E+01 0.203E+02 0.151E+02 -.555E+01 -.908E+01 -.240E+01 0.274E+01 0.232E-02 -.217E-02 0.249E-02
0.221E+01 0.102E+01 -.138E+02 -.536E+01 0.335E+01 0.179E+02 0.377E+01 -.581E+01 -.451E+01 0.252E-02 0.328E-02 0.262E-02
0.245E+01 -.112E+02 0.139E+02 -.323E+01 0.132E+02 -.128E+02 0.978E+00 -.165E+01 -.108E+01 0.342E-02 -.460E-02 0.246E-02
0.126E+02 -.246E+02 -.111E+02 -.118E+02 0.210E+02 0.909E+01 -.433E+00 0.241E+01 0.158E+01 0.562E-03 -.204E-02 0.506E-02
0.187E+02 -.208E+02 0.208E+02 -.158E+02 0.209E+02 -.183E+02 -.190E+01 0.367E+00 -.147E+01 -.311E-02 -.968E-03 -.941E-03
-.159E+02 -.282E+02 0.984E+01 0.169E+02 0.253E+02 -.955E+01 -.295E+00 0.205E+01 -.552E+00 -.354E-02 -.257E-03 0.397E-03
-.259E+01 0.265E+02 0.219E+02 0.831E+00 -.255E+02 -.216E+02 0.828E+00 -.943E+00 -.430E+00 -.148E-02 0.194E-02 0.411E-03
-.228E+02 -.958E+00 0.129E+02 0.212E+02 0.286E+00 -.105E+02 0.180E+01 -.656E-01 -.167E+01 -.421E-02 0.180E-02 -.953E-03
0.346E+02 -.132E+02 0.954E+01 -.295E+02 0.140E+02 -.806E+01 -.485E+01 0.112E+00 -.994E+00 -.315E-02 -.171E-02 0.731E-03
0.515E+01 -.268E+02 0.328E+02 -.926E+01 0.283E+02 -.373E+02 0.508E+01 -.264E+01 0.483E+01 -.265E-02 -.229E-02 -.258E-03
0.273E+01 0.254E+02 0.640E+01 -.399E+01 -.231E+02 -.631E+01 0.488E+00 -.174E+01 0.750E-01 -.243E-02 0.489E-03 -.638E-03
-.168E+02 0.277E+02 0.921E+01 0.130E+02 -.341E+02 -.686E+01 0.404E+01 0.782E+01 -.253E+01 -.389E-02 -.265E-02 0.177E-02
-.205E+02 0.421E+02 -.126E+02 0.205E+02 -.389E+02 0.106E+02 0.414E+00 -.214E+01 0.133E+01 -.549E-02 0.572E-02 0.112E-02
0.576E+02 0.443E+01 0.163E+01 -.521E+02 -.564E+01 -.231E+01 -.513E+01 0.818E+00 -.287E-01 -.471E-02 0.716E-03 -.175E-02
0.230E+01 0.882E+01 -.129E+02 0.117E+01 -.134E+02 0.185E+02 -.407E+01 0.525E+01 -.621E+01 -.474E-02 -.715E-03 -.617E-02
0.123E+02 0.107E+02 0.298E+01 -.189E+02 -.140E+02 -.599E+01 0.806E+01 0.346E+01 0.323E+01 -.784E-02 -.632E-02 0.358E-02
-.177E+02 0.327E+02 -.206E+02 0.178E+02 -.312E+02 0.184E+02 0.823E+00 -.138E+01 0.214E+01 -.455E-02 0.208E-02 -.215E-02
0.251E+02 -.130E+01 -.694E+01 -.226E+02 -.161E+01 0.711E+01 -.179E+01 0.186E+01 -.258E+00 -.416E-02 0.122E-02 0.192E-02
0.468E+01 0.113E+02 0.251E+01 -.502E+01 -.105E+02 -.150E+01 0.277E+00 -.681E+00 -.715E+00 -.537E-02 0.291E-02 0.640E-03
-.163E+01 0.147E+02 -.282E+01 0.170E+01 -.154E+02 0.195E+01 0.131E-01 0.308E+00 0.477E+00 -.598E-02 0.324E-02 0.221E-02
0.406E+01 -.191E+02 0.219E+01 -.243E+01 0.185E+02 -.255E+01 -.792E+00 0.478E+00 -.800E-01 -.847E-02 -.374E-02 -.759E-02
-.111E+02 -.121E+01 0.163E+01 0.106E+02 0.119E+00 -.117E+01 0.703E+00 0.744E+00 -.561E+00 -.447E-02 -.924E-03 0.508E-02
-.393E+02 0.127E+02 0.214E+01 0.364E+02 -.103E+02 -.152E+01 0.292E+01 -.165E+01 -.478E+00 -.403E-02 -.107E-02 -.352E-02
0.227E+02 -.215E+02 -.195E+02 -.211E+02 0.194E+02 0.180E+02 -.142E+01 0.153E+01 0.181E+01 -.548E-02 0.306E-02 0.113E-04
0.522E+01 -.113E+02 -.585E+01 -.416E+01 0.115E+02 0.494E+01 -.350E+00 -.403E+00 0.330E+00 -.526E-02 -.639E-05 0.210E-02
-.137E+02 -.110E+02 0.527E+01 0.144E+02 0.946E+01 -.415E+01 -.194E+00 0.130E+01 -.882E+00 -.678E-02 0.182E-02 -.759E-03
-.466E+02 0.682E+00 0.252E+00 0.433E+02 0.176E+01 0.263E+00 0.324E+01 -.165E+01 -.511E+00 -.387E-02 -.297E-02 0.264E-02
0.944E+01 -.358E+02 -.737E+01 -.858E+01 0.334E+02 0.787E+01 -.527E+00 0.141E+01 0.197E+00 -.425E-02 -.600E-03 0.873E-03
0.218E+02 0.118E+02 0.175E+02 -.189E+02 -.891E+01 -.150E+02 -.275E+01 -.218E+01 -.157E+01 -.330E-03 -.194E-02 -.662E-03
-.199E+02 -.145E+02 0.102E+02 0.261E+02 0.122E+02 -.739E+01 -.741E+01 0.253E+01 -.335E+01 0.329E-02 -.406E-02 0.276E-03
0.145E+02 -.146E+02 -.217E+01 -.145E+02 0.155E+02 0.164E+01 -.101E+00 -.131E+00 0.567E+00 -.246E-02 -.592E-03 -.600E-03
-.326E+02 -.246E+01 0.305E+01 0.295E+02 0.752E+00 -.230E+01 0.287E+01 0.858E+00 -.283E+00 0.163E-02 0.287E-03 -.201E-02
0.267E+02 0.192E+02 -.205E+01 -.229E+02 -.163E+02 0.264E+01 -.281E+01 -.138E+01 -.424E+00 -.983E-03 -.386E-02 0.864E-03
0.581E+00 -.558E+02 0.378E+02 -.397E+01 0.576E+02 -.412E+02 0.405E+01 -.160E+01 0.399E+01 0.452E-02 0.123E-03 0.201E-03
-.630E+01 0.309E+02 -.152E+01 0.439E+01 -.287E+02 0.611E+00 0.126E+01 -.122E+01 0.670E+00 -.216E-02 0.392E-03 -.126E-03
-.424E+02 0.459E+02 0.133E+02 0.377E+02 -.499E+02 -.118E+02 0.402E+01 0.586E+01 -.167E+01 0.191E-02 -.332E-02 0.231E-02
-.135E+02 0.242E+02 -.231E+02 0.134E+02 -.230E+02 0.206E+02 0.464E+00 -.935E+00 0.221E+01 -.315E-03 -.579E-03 0.456E-03
0.831E+01 -.702E+01 0.566E+01 -.636E+01 0.332E+01 -.543E+01 -.214E+01 0.283E+01 -.111E+00 0.448E-02 0.522E-02 0.586E-03
0.454E+01 0.515E+01 0.172E+01 -.458E+01 -.443E+01 -.159E+01 -.303E+00 -.394E+00 0.840E-02 0.246E-02 -.445E-02 -.963E-03
-.869E+01 0.103E+02 0.108E+02 0.805E+01 -.116E+02 -.106E+02 0.393E+00 0.700E+00 -.378E+00 0.427E-02 0.365E-03 0.223E-02
-.220E+02 0.245E+02 -.307E+02 0.221E+02 -.234E+02 0.285E+02 0.561E+00 -.103E+01 0.271E+01 0.184E-02 0.158E-02 -.681E-03
0.229E+02 -.670E+01 0.556E+01 -.215E+02 0.319E+01 -.541E+01 -.145E+01 0.263E+01 -.305E+00 0.345E-02 0.260E-02 -.166E-03
0.120E+02 0.706E+01 -.490E+01 -.110E+02 -.660E+01 0.524E+01 -.119E+01 -.763E+00 -.216E+00 0.901E-03 0.292E-02 0.135E-02
-.425E+00 0.251E+02 -.305E+01 -.532E-01 -.247E+02 0.375E+01 0.362E+00 -.792E+00 -.606E+00 0.500E-02 0.541E-02 -.182E-02
-.920E+01 -.425E+01 -.703E+01 0.176E+02 0.653E+01 0.378E+01 -.975E+01 -.292E+01 0.363E+01 -.321E-02 0.201E-02 -.338E-02
-.754E+01 -.104E+02 0.182E+02 0.798E+01 0.933E+01 -.170E+02 -.356E-01 0.595E+00 -.141E+01 0.700E-02 -.124E-02 0.330E-02
-.508E+02 -.130E+01 0.307E+01 0.474E+02 0.244E+01 -.321E+01 0.310E+01 -.849E+00 -.320E+00 -.506E-03 0.229E-02 -.274E-02
0.921E+01 -.147E+02 -.147E+02 -.859E+01 0.149E+02 0.135E+02 -.119E+01 -.410E+00 0.144E+01 0.434E-02 -.182E-03 -.151E-03
0.100E+02 -.353E+01 -.330E+01 -.900E+01 0.541E+01 0.300E+01 -.893E+00 -.161E+01 0.674E-01 0.351E-02 0.925E-03 0.322E-02
-.708E+01 0.172E+01 -.733E+01 0.382E+01 0.250E+01 0.133E+02 0.394E+01 -.559E+01 -.610E+01 0.843E-02 -.162E-02 -.555E-02
-.336E+02 -.229E+02 -.121E+02 0.311E+02 0.238E+02 0.112E+02 0.185E+01 -.459E+00 0.565E+00 -.949E-04 -.257E-02 0.270E-02
0.324E+02 -.256E+02 0.151E+02 -.305E+02 0.230E+02 -.159E+02 -.218E+01 0.999E+00 0.562E+00 0.341E-02 -.226E-02 -.490E-02
0.460E+01 -.423E+02 -.357E+02 -.518E+01 0.583E+02 0.558E+02 0.663E+00 -.182E+02 -.237E+02 0.529E-02 -.269E-02 -.323E-02
0.200E+02 -.150E+01 0.146E+02 -.242E+02 -.167E+02 -.341E+02 0.512E+01 0.204E+02 0.229E+02 0.156E-02 -.127E-02 -.300E-02
0.447E+01 -.216E+02 0.556E+02 0.287E+01 0.383E+02 -.741E+02 -.867E+01 -.194E+02 0.215E+02 0.497E-02 -.362E-02 0.832E-04
0.202E+02 0.331E+02 -.757E+02 -.230E+02 -.466E+02 0.967E+02 0.300E+01 0.151E+02 -.250E+02 0.352E-02 0.416E-02 -.150E-02
0.220E+02 0.943E+01 0.625E+02 -.377E+02 -.992E+01 -.819E+02 0.179E+02 0.431E+00 0.229E+02 0.115E-02 0.417E-03 -.714E-03
0.448E+02 0.165E+02 -.745E+02 -.642E+02 -.265E+02 0.934E+02 0.218E+02 0.117E+02 -.218E+02 0.585E-02 0.625E-03 -.234E-02
-.139E+02 -.690E+02 -.215E+02 0.298E+02 0.870E+02 0.340E+02 -.173E+02 -.207E+02 -.148E+02 0.249E-02 -.395E-02 0.154E-02
0.335E+02 -.787E+02 -.230E+02 -.190E+02 0.876E+02 0.413E+02 -.181E+02 -.105E+02 -.213E+02 0.480E-02 -.818E-02 0.553E-02
0.230E+01 -.170E+02 0.315E+02 -.818E+01 0.302E+02 -.508E+02 0.686E+01 -.152E+02 0.229E+02 0.733E-02 0.145E-03 0.149E-02
-.952E+00 0.499E+02 -.494E+02 0.481E+01 -.642E+02 0.683E+02 -.460E+01 0.166E+02 -.222E+02 0.142E-02 -.263E-02 0.166E-02
0.349E+02 -.616E+01 0.243E+02 -.447E+02 -.793E+01 -.400E+02 0.112E+02 0.167E+02 0.186E+02 0.811E-03 -.355E-02 0.148E-02
0.393E+02 0.854E+01 -.303E+02 -.559E+02 -.789E+01 0.491E+02 0.183E+02 -.196E+00 -.224E+02 0.630E-02 -.360E-02 0.161E-02
-.148E+02 -.302E+02 -.262E+02 0.306E+02 0.273E+02 0.493E+02 -.182E+02 0.323E+01 -.264E+02 0.127E-02 -.674E-02 -.337E-02
0.135E+02 -.188E+02 0.340E+02 -.121E+01 0.173E+02 -.480E+02 -.158E+02 0.112E+01 0.187E+02 0.699E-02 -.675E-02 -.266E-02
-.133E+02 0.430E+02 -.110E+02 0.204E+02 -.274E+02 0.302E+02 -.840E+01 -.192E+02 -.234E+02 0.596E-02 0.251E-02 0.272E-02
0.204E+02 0.576E+02 0.180E+02 -.929E+01 -.693E+02 -.390E+02 -.140E+02 0.130E+02 0.245E+02 0.182E-02 0.165E-02 0.268E-03
0.343E+02 0.184E+01 0.242E+02 -.484E+02 0.988E+01 -.451E+02 0.172E+02 -.141E+02 0.250E+02 0.722E-02 0.732E-02 -.271E-02
0.286E+02 0.101E+02 -.126E+02 -.439E+02 -.166E+02 0.268E+02 0.180E+02 0.948E+01 -.190E+02 -.157E-02 -.511E-03 0.516E-02
-.409E+01 -.124E+02 0.393E+02 -.105E+02 0.323E+02 -.493E+02 0.173E+02 -.239E+02 0.118E+02 0.516E-04 0.257E-02 -.377E-02
0.406E+02 0.328E+02 -.720E+02 -.545E+02 -.576E+02 0.795E+02 0.163E+02 0.297E+02 -.787E+01 0.549E-02 0.255E-02 0.377E-02
-.600E+02 0.727E+02 0.411E+02 0.756E+02 -.956E+02 -.517E+02 -.181E+02 0.264E+02 0.118E+02 0.639E-02 0.976E-02 0.552E-03
-.396E+02 0.592E+02 -.762E+01 0.447E+02 -.442E+02 0.278E+02 -.615E+01 -.189E+02 -.239E+02 0.374E-02 0.104E-01 -.212E-02
0.253E+02 0.708E+02 0.366E+02 -.152E+02 -.831E+02 -.576E+02 -.121E+02 0.139E+02 0.248E+02 0.224E-03 0.589E-02 -.126E-02
0.121E+02 0.537E+01 0.319E+02 -.275E+02 0.450E+01 -.503E+02 0.182E+02 -.110E+02 0.223E+02 0.722E-02 0.565E-02 0.103E-03
0.303E+02 0.151E+02 -.218E+02 -.447E+02 -.249E+02 0.415E+02 0.170E+02 0.114E+02 -.237E+02 0.350E-02 0.888E-02 0.104E-02
-.353E+01 0.510E+01 0.446E+02 -.108E+02 0.148E+02 -.547E+02 0.178E+02 -.242E+02 0.116E+02 -.444E-02 0.573E-02 -.480E-03
0.703E+01 0.309E+02 -.544E+02 -.207E+02 -.543E+02 0.635E+02 0.168E+02 0.283E+02 -.995E+01 0.427E-02 0.769E-02 -.471E-02
-.371E+01 0.215E+02 -.324E+02 0.189E+02 -.325E+01 0.407E+02 -.174E+02 -.217E+02 -.977E+01 0.616E-02 0.843E-02 0.611E-03
-.343E+02 0.676E+02 0.454E+02 0.498E+02 -.879E+02 -.593E+02 -.176E+02 0.234E+02 0.159E+02 0.512E-02 0.267E-02 0.298E-03
-.160E+01 -.547E+02 -.199E+02 0.205E+02 0.627E+02 0.360E+02 -.230E+02 -.907E+01 -.193E+02 0.735E-02 0.262E-02 -.407E-02
-.213E+02 0.182E+02 0.282E+02 0.340E+02 -.300E+02 -.500E+02 -.153E+02 0.140E+02 0.254E+02 -.289E-02 -.333E-02 -.932E-03
-.254E+02 -.372E+02 0.579E+01 0.142E+02 0.458E+02 -.216E+02 0.147E+02 -.856E+01 0.199E+02 0.128E-01 -.803E-03 -.347E-02
-.887E+01 -.397E+02 -.153E+02 0.126E+02 0.283E+02 0.294E+02 -.245E+01 0.166E+02 -.194E+02 -.658E-03 -.567E-02 0.387E-02
0.577E+02 -.179E+02 0.393E+02 -.770E+02 0.353E+02 -.546E+02 0.216E+02 -.203E+02 0.177E+02 -.178E-02 -.201E-02 -.590E-02
0.260E+02 0.705E+00 -.364E+02 -.404E+02 -.182E+02 0.481E+02 0.168E+02 0.207E+02 -.136E+02 0.416E-02 -.380E-02 0.111E-03
-.287E+02 0.156E+02 0.555E+02 0.441E+02 -.356E+02 -.656E+02 -.183E+02 0.241E+02 0.117E+02 0.646E-02 -.323E-02 0.434E-02
-.108E+02 -.375E+02 -.195E+02 0.298E+02 0.424E+02 0.368E+02 -.232E+02 -.554E+01 -.205E+02 0.326E-02 0.561E-03 0.199E-02
-.376E+02 0.121E+02 0.318E+02 0.494E+02 -.276E+02 -.532E+02 -.136E+02 0.182E+02 0.251E+02 -.204E-02 0.610E-03 0.329E-02
0.267E+02 -.316E+02 -.529E+00 -.444E+02 0.372E+02 -.108E+02 0.202E+02 -.755E+01 0.158E+02 0.400E-02 -.543E-02 0.339E-02
-.413E+02 -.486E+02 0.819E+01 0.521E+02 0.335E+02 0.397E+01 -.999E+01 0.205E+02 -.169E+02 -.651E-02 -.107E-01 0.593E-02
0.593E+01 -.319E+02 0.376E+02 -.262E+02 0.479E+02 -.515E+02 0.233E+02 -.189E+02 0.163E+02 -.249E-02 -.480E-02 0.345E-02
0.217E+02 0.669E+01 -.487E+02 -.379E+02 -.248E+02 0.622E+02 0.189E+02 0.214E+02 -.159E+02 0.485E-02 -.413E-02 0.344E-02
-.459E+01 0.805E+01 0.415E+02 0.165E+02 -.311E+02 -.470E+02 -.143E+02 0.277E+02 0.594E+01 0.101E-01 0.518E-02 -.510E-02
-.579E+01 -.605E+02 -.436E+02 -.102E+01 0.774E+02 0.627E+02 0.808E+01 -.194E+02 -.225E+02 -.444E-02 0.468E-03 -.201E-02
0.623E+01 0.682E+01 0.409E+02 -.228E+02 -.232E+02 -.513E+02 0.199E+02 0.189E+02 0.122E+02 -.530E-02 0.202E-02 -.116E-02
-.123E+02 -.318E+02 0.612E+02 0.320E+02 0.455E+02 -.718E+02 -.235E+02 -.158E+02 0.123E+02 -.329E-02 0.348E-03 0.443E-03
-.107E+02 0.404E+02 -.513E+02 0.215E+02 -.566E+02 0.684E+02 -.127E+02 0.186E+02 -.200E+02 -.695E-02 0.218E-02 -.276E-02
0.954E+01 -.142E+02 0.367E+02 -.259E+02 0.128E+02 -.563E+02 0.188E+02 0.159E+01 0.235E+02 -.490E-02 0.843E-03 -.107E-02
0.222E+02 0.651E+01 -.484E+02 -.377E+02 0.191E+01 0.698E+02 0.174E+02 -.958E+01 -.252E+02 -.361E-02 0.323E-02 0.446E-03
-.470E+02 -.117E+02 -.581E+02 0.667E+02 0.767E+01 0.795E+02 -.215E+02 0.437E+01 -.251E+02 -.524E-02 -.327E-02 0.154E-02
-.658E+01 -.135E+02 0.191E+02 0.253E+02 0.117E+02 -.366E+02 -.215E+02 0.226E+01 0.210E+02 -.311E-02 -.480E-03 -.433E-03
-.104E+02 -.409E+02 -.563E+02 0.243E+01 0.588E+02 0.730E+02 0.935E+01 -.208E+02 -.194E+02 -.420E-02 -.425E-02 0.362E-02
-.195E+02 -.389E+02 0.388E+02 0.345E+02 0.559E+02 -.514E+02 -.179E+02 -.197E+02 0.150E+02 -.513E-02 0.606E-03 -.220E-02
0.464E+01 0.542E+02 -.526E+02 0.211E+01 -.707E+02 0.705E+02 -.806E+01 0.191E+02 -.210E+02 -.541E-02 -.210E-02 0.268E-02
0.189E+02 0.488E+02 0.244E+02 -.293E+02 -.642E+02 -.407E+02 0.119E+02 0.179E+02 0.193E+02 -.479E-02 -.228E-02 0.192E-02
0.183E+02 0.896E+01 -.167E+02 -.298E+02 0.671E+01 0.337E+02 0.126E+02 -.178E+02 -.205E+02 -.423E-02 -.543E-03 0.167E-02
-.147E+02 -.915E+01 -.115E+02 0.270E+02 -.364E+01 0.327E+02 -.146E+02 0.150E+02 -.244E+02 -.342E-02 -.725E-03 -.266E-02
0.120E+02 -.404E+02 0.301E+02 -.394E+01 0.476E+02 -.429E+02 -.120E+02 -.880E+01 0.182E+02 -.436E-02 -.596E-02 -.203E-02
0.168E+02 0.502E+02 0.212E+02 -.288E+02 -.352E+02 -.109E+02 0.125E+02 -.204E+02 -.148E+02 -.290E-02 0.464E-02 0.161E-02
0.719E+01 0.552E+02 0.451E+02 0.613E+01 -.655E+02 -.630E+02 -.153E+02 0.109E+02 0.216E+02 -.722E-02 -.305E-02 0.305E-04
0.161E+02 0.199E+02 0.234E+01 -.231E+02 -.388E+01 -.232E+02 0.847E+01 -.201E+02 0.254E+02 -.477E-02 0.135E-01 -.985E-02
0.739E+01 0.503E+02 -.211E+02 -.242E+02 -.601E+02 0.388E+02 0.205E+02 0.114E+02 -.210E+02 -.101E-01 -.333E-02 0.336E-02
0.664E+01 0.127E+02 0.548E+02 -.194E+02 0.875E+01 -.612E+02 0.157E+02 -.263E+02 0.677E+01 -.105E-01 -.650E-02 -.701E-02
0.321E+01 0.196E+02 -.373E+02 0.131E+02 -.132E+02 0.541E+02 -.189E+02 -.775E+01 -.201E+02 -.649E-02 0.270E-03 -.278E-02
-.413E+02 0.569E+02 0.153E+02 0.608E+02 -.713E+02 -.305E+02 -.211E+02 0.165E+02 0.175E+02 -.370E-02 0.270E-02 -.291E-02
0.454E+02 0.339E+02 0.263E+01 -.609E+02 -.169E+02 0.900E+01 0.184E+02 -.193E+02 -.141E+02 -.443E-02 0.447E-02 -.137E-02
0.816E+01 0.449E+02 0.228E+02 0.392E+01 -.561E+02 -.427E+02 -.143E+02 0.127E+02 0.238E+02 -.534E-02 0.302E-02 0.184E-02
0.806E+01 0.154E+02 0.137E+02 -.119E+02 0.223E+01 -.340E+02 0.472E+01 -.208E+02 0.247E+02 -.747E-02 0.204E-02 -.187E-02
-.876E+01 0.291E+02 -.190E+02 -.484E+01 -.408E+02 0.388E+02 0.162E+02 0.132E+02 -.239E+02 -.148E-01 0.536E-02 0.306E-02
0.426E+01 0.120E+02 0.524E+02 -.186E+02 0.824E+01 -.608E+02 0.172E+02 -.247E+02 0.931E+01 -.585E-02 0.467E-02 0.188E-02
-.230E+01 0.408E+02 -.219E+02 -.127E+02 -.626E+02 0.295E+02 0.177E+02 0.257E+02 -.894E+01 -.747E-02 0.471E-02 0.258E-02
-.313E+02 0.304E+02 -.646E+02 0.478E+02 -.172E+02 0.791E+02 -.191E+02 -.158E+02 -.171E+02 -.854E-02 0.126E-02 0.126E-02
-.389E+02 0.670E+02 0.198E+02 0.583E+02 -.805E+02 -.370E+02 -.213E+02 0.157E+02 0.202E+02 -.319E-02 0.483E-02 0.231E-02
-.195E+02 -.323E+02 -.456E+02 0.335E+02 0.428E+02 0.677E+02 -.163E+02 -.114E+02 -.264E+02 -.132E-01 -.112E-02 -.742E-02
-.958E+01 0.521E+01 0.140E+02 0.191E+02 -.210E+02 -.344E+02 -.116E+02 0.185E+02 0.248E+02 -.378E-02 0.814E-02 0.665E-02
-.178E+02 -.348E+02 0.317E+02 0.928E+01 0.470E+02 -.502E+02 0.103E+02 -.134E+02 0.223E+02 -.104E-01 -.308E-02 -.107E-01
-.132E+02 -.160E+02 -.242E+02 0.194E+02 -.332E+01 0.412E+02 -.739E+01 0.225E+02 -.202E+02 -.505E-02 0.106E-02 0.379E-02
0.396E+02 -.454E+02 0.190E+02 -.588E+02 0.631E+02 -.333E+02 0.209E+02 -.204E+02 0.169E+02 -.364E-02 0.270E-02 -.360E-02
0.497E+01 -.686E+01 -.482E+02 -.209E+02 -.596E+01 0.617E+02 0.183E+02 0.154E+02 -.163E+02 -.745E-02 -.102E-02 -.291E-04
-.136E+02 -.343E+02 -.478E+02 0.291E+02 0.558E+02 0.560E+02 -.182E+02 -.253E+02 -.925E+01 -.578E-02 0.878E-03 0.489E-02
0.932E+01 -.166E+02 0.481E+02 0.475E+01 -.426E+01 -.549E+02 -.167E+02 0.256E+02 0.759E+01 -.733E-02 -.254E-02 0.185E-02
-.442E+01 -.448E+02 -.328E+02 0.176E+02 0.554E+02 0.540E+02 -.157E+02 -.118E+02 -.253E+02 -.815E-02 0.282E-02 0.384E-02
-.169E+02 -.197E+02 0.103E+02 0.204E+02 0.165E+01 -.302E+02 -.423E+01 0.215E+02 0.240E+02 -.578E-02 0.251E-02 0.141E-02
-.693E+01 -.474E+02 0.319E+02 -.236E+01 0.597E+02 -.509E+02 0.112E+02 -.135E+02 0.227E+02 -.661E-02 -.260E-02 0.231E-02
-.321E+02 -.248E+02 0.129E+02 0.471E+02 0.737E+01 -.167E+01 -.174E+02 0.196E+02 -.137E+02 -.321E-02 -.664E-03 -.124E-02
0.391E+02 -.540E+02 0.217E+02 -.574E+02 0.638E+02 -.396E+02 0.204E+02 -.113E+02 0.210E+02 -.403E-02 -.257E-02 0.253E-02
0.233E+01 -.254E+02 -.476E+02 -.182E+02 0.186E+02 0.646E+02 0.180E+02 0.824E+01 -.204E+02 -.852E-02 -.329E-02 0.519E-02
-.916E+00 -.348E+02 -.242E+02 0.175E+02 0.557E+02 0.323E+02 -.197E+02 -.246E+02 -.941E+01 -.883E-02 -.497E-04 -.556E-02
0.770E+01 -.363E+02 0.609E+02 0.546E+01 0.153E+02 -.667E+02 -.156E+02 0.264E+02 0.608E+01 -.693E-02 -.525E-02 0.129E-02
-.756E+01 -.290E+02 -.511E+02 0.422E+01 0.439E+02 0.713E+02 0.406E+01 -.173E+02 -.238E+02 -.100E-02 -.280E-04 -.369E-02
-.298E+02 0.268E+01 0.541E+01 0.417E+02 -.146E+02 -.230E+02 -.140E+02 0.142E+02 0.208E+02 0.402E-02 -.263E-02 -.319E-02
-.371E+02 -.400E+02 0.545E+02 0.525E+02 0.592E+02 -.706E+02 -.178E+02 -.218E+02 0.184E+02 -.158E-02 -.379E-02 0.112E-02
0.763E-02 0.393E+02 -.273E+02 -.117E+02 -.533E+02 0.463E+02 0.134E+02 0.158E+02 -.226E+02 0.285E-02 0.395E-02 -.291E-02
0.157E+02 -.129E+02 0.474E+02 -.331E+02 0.260E+02 -.603E+02 0.202E+02 -.155E+02 0.154E+02 0.339E-02 -.815E-03 -.292E-03
0.312E+02 0.311E+02 -.426E+02 -.497E+02 -.473E+02 0.570E+02 0.207E+02 0.190E+02 -.169E+02 -.141E-02 0.603E-03 -.349E-02
-.493E+02 -.896E+01 -.562E+02 0.682E+02 0.218E+02 0.717E+02 -.219E+02 -.151E+02 -.179E+02 0.214E-02 -.754E-02 0.746E-03
-.274E+02 -.934E+01 0.317E+02 0.427E+02 0.121E+02 -.505E+02 -.175E+02 -.302E+01 0.223E+02 -.278E-02 -.156E-02 0.388E-04
-.113E+02 -.376E+02 -.555E+02 0.913E+01 0.526E+02 0.740E+02 0.256E+01 -.174E+02 -.218E+02 -.224E-03 -.646E-02 0.331E-02
-.801E+01 -.473E+01 0.185E+02 0.214E+02 0.225E+02 -.318E+02 -.160E+02 -.208E+02 0.158E+02 -.296E-02 0.287E-03 -.175E-04
-.179E+02 0.692E+02 -.465E+02 0.203E+02 -.855E+02 0.661E+02 -.284E+01 0.186E+02 -.228E+02 0.354E-02 -.276E-02 0.109E-02
0.953E+01 0.214E+02 0.226E+02 -.272E+02 -.182E+02 -.393E+02 0.203E+02 -.382E+01 0.198E+02 0.542E-02 0.189E-03 0.302E-02
0.100E+02 0.115E+02 -.165E+02 -.245E+02 0.664E+00 0.345E+02 0.156E+02 -.137E+02 -.217E+02 -.277E-03 -.220E-02 0.853E-03
-.360E+02 -.210E+02 -.445E+02 0.516E+02 0.162E+02 0.678E+02 -.176E+02 0.526E+01 -.265E+02 0.347E-02 -.154E-02 -.174E-02
0.221E+01 -.227E+02 0.435E+02 0.678E+01 0.332E+02 -.583E+02 -.115E+02 -.122E+02 0.194E+02 -.164E-02 -.480E-02 0.326E-03
0.277E+00 0.129E+02 -.143E+02 0.549E+00 0.430E+01 0.335E+02 -.106E+01 -.202E+02 -.229E+02 -.257E-02 -.991E-03 0.712E-03
-.221E+02 0.449E+02 0.341E+02 0.350E+02 -.573E+02 -.521E+02 -.151E+02 0.141E+02 0.214E+02 0.620E-02 0.372E-02 0.250E-02
0.185E+02 0.489E+01 0.215E+02 -.308E+02 0.680E+01 -.428E+02 0.148E+02 -.139E+02 0.252E+02 -.210E-02 -.101E-02 -.194E-02
0.982E+01 0.407E+02 -.169E+02 -.240E+02 -.527E+02 0.372E+02 0.168E+02 0.137E+02 -.240E+02 0.942E-02 0.946E-04 0.372E-02
0.269E+01 -.608E+01 0.458E+02 -.154E+02 0.280E+02 -.520E+02 0.151E+02 -.263E+02 0.707E+01 0.909E-02 0.466E-03 0.241E-02
0.690E+01 0.271E+02 -.279E+02 -.220E+02 -.490E+02 0.358E+02 0.178E+02 0.262E+02 -.894E+01 0.158E-02 -.168E-02 0.165E-02
-.190E+02 0.306E+02 -.611E+02 0.360E+02 -.201E+02 0.763E+02 -.198E+02 -.127E+02 -.181E+02 0.812E-02 0.849E-02 -.127E-02
-.432E+02 0.470E+02 0.582E+02 0.652E+02 -.585E+02 -.756E+02 -.241E+02 0.132E+02 0.199E+02 -.290E-02 0.284E-02 -.239E-03
0.291E+02 0.247E+02 -.127E+02 -.450E+02 -.695E+01 0.230E+02 0.189E+02 -.203E+02 -.127E+02 -.660E-03 0.598E-03 -.276E-02
0.119E+02 0.580E+02 0.244E+02 0.109E+01 -.682E+02 -.429E+02 -.156E+02 0.115E+02 0.221E+02 0.813E-02 0.891E-02 -.169E-02
0.279E+02 0.118E+02 0.167E+02 -.334E+02 0.493E+01 -.384E+02 0.653E+01 -.199E+02 0.263E+02 0.103E-02 0.279E-05 0.107E-02
0.157E+02 0.393E+02 -.370E+02 -.333E+02 -.469E+02 0.569E+02 0.209E+02 0.840E+01 -.238E+02 0.658E-02 0.464E-02 -.487E-02
0.119E+02 -.323E+01 0.382E+02 -.237E+02 0.264E+02 -.446E+02 0.140E+02 -.278E+02 0.706E+01 0.887E-02 0.477E-02 -.101E-02
-.131E+02 0.464E+02 -.443E+02 -.998E-01 -.702E+02 0.516E+02 0.157E+02 0.279E+02 -.830E+01 0.264E-02 0.545E-02 -.826E-03
0.109E-02 0.960E+01 -.411E+02 0.156E+02 0.677E+01 0.530E+02 -.182E+02 -.194E+02 -.140E+02 0.353E-02 0.275E-02 -.660E-03
-.386E+02 0.308E+02 0.140E+02 0.570E+02 -.464E+02 -.285E+02 -.210E+02 0.183E+02 0.170E+02 -.248E-02 0.910E-03 0.244E-02
-.358E+02 -.271E+02 -.112E+02 0.532E+02 0.374E+02 0.273E+02 -.208E+02 -.120E+02 -.193E+02 0.449E-02 0.109E-02 -.191E-02
-.211E+02 -.118E+02 0.304E+02 0.318E+02 0.337E-01 -.514E+02 -.128E+02 0.140E+02 0.249E+02 0.921E-02 -.351E-03 0.263E-02
-.263E+02 -.370E+02 0.268E+02 0.127E+02 0.451E+02 -.456E+02 0.160E+02 -.874E+01 0.228E+02 -.314E-02 0.280E-02 -.435E-02
0.208E+02 -.292E+02 -.238E+02 -.337E+02 0.200E+02 0.432E+02 0.149E+02 0.107E+02 -.232E+02 0.530E-02 -.361E-02 0.292E-02
0.341E+02 -.433E+02 0.276E+02 -.473E+02 0.655E+02 -.387E+02 0.157E+02 -.257E+02 0.123E+02 0.450E-02 -.846E-03 -.272E-02
-.120E+02 -.544E+01 -.305E+02 -.358E+01 -.128E+02 0.394E+02 0.181E+02 0.217E+02 -.106E+02 0.317E-02 0.438E-02 -.831E-03
-.172E+02 -.421E+02 -.442E+02 0.336E+02 0.611E+02 0.573E+02 -.194E+02 -.223E+02 -.150E+02 0.916E-02 -.121E-02 0.574E-02
-.398E+00 -.123E+02 0.627E+02 0.132E+02 -.876E+01 -.704E+02 -.153E+02 0.260E+02 0.849E+01 0.246E-02 -.346E-03 0.278E-02
-.978E+01 -.377E+02 -.463E+02 0.209E+02 0.516E+02 0.676E+02 -.131E+02 -.157E+02 -.254E+02 0.524E-02 0.330E-02 0.317E-02
-.206E+02 0.773E+01 0.264E+02 0.327E+02 -.220E+02 -.465E+02 -.147E+02 0.173E+02 0.236E+02 0.869E-02 -.911E-03 -.326E-02
-.217E+01 -.642E+02 0.285E+02 -.416E+01 0.785E+02 -.511E+02 0.728E+01 -.160E+02 0.267E+02 0.844E-03 -.135E-02 0.506E-02
-.129E+02 -.561E+02 0.119E+02 0.204E+02 0.434E+02 0.483E+00 -.583E+01 0.190E+02 -.184E+02 0.839E-02 0.629E-02 -.850E-02
0.380E+02 -.109E+03 0.448E+02 -.506E+02 0.134E+03 -.541E+02 0.144E+02 -.282E+02 0.103E+02 0.518E-02 -.631E-02 0.121E-02
0.174E+02 -.212E+02 -.402E+02 -.323E+02 0.523E+01 0.519E+02 0.175E+02 0.190E+02 -.137E+02 0.137E-02 -.707E-03 0.223E-03
-.947E+01 0.801E+01 0.392E+02 0.244E+02 -.276E+02 -.477E+02 -.186E+02 0.237E+02 0.963E+01 -.226E-02 0.303E-02 -.528E-02
0.808E+01 -.413E+02 0.192E+02 -.925E+01 0.408E+02 -.178E+02 0.504E+00 0.406E+01 -.144E+01 0.337E-02 -.546E-02 0.150E-02
-.179E+02 -.200E+02 0.114E+02 0.172E+02 0.209E+02 -.108E+02 0.460E+01 -.319E+00 -.331E+00 0.906E-03 -.665E-02 0.107E-02
0.187E+02 0.517E+02 -.139E+02 -.200E+02 -.507E+02 0.131E+02 -.310E-02 -.460E+01 0.611E+00 -.813E-03 0.482E-02 0.667E-04
0.652E+01 0.216E+02 -.276E+02 -.696E+01 -.220E+02 0.273E+02 -.980E+00 -.526E+01 0.181E+01 -.609E-03 -.178E-02 0.297E-02
0.302E+02 0.256E+02 -.340E+02 -.312E+02 -.258E+02 0.339E+02 -.157E+01 -.457E+01 0.180E+01 0.199E-02 0.376E-02 -.467E-02
-.247E+02 -.188E+01 0.306E+02 0.245E+02 0.314E+01 -.294E+02 0.559E+01 -.307E+00 -.218E+01 -.410E-02 -.369E-02 0.788E-03
-.290E+02 -.199E+02 -.265E+02 0.300E+02 0.192E+02 0.262E+02 0.124E+01 0.549E+01 0.169E+01 -.600E-02 -.308E-02 -.871E-03
-.254E+02 -.155E+02 0.226E+02 0.245E+02 0.166E+02 -.218E+02 0.391E+01 -.222E-01 -.479E-01 0.109E-02 -.493E-02 0.542E-03
0.230E+02 0.348E+02 -.330E+02 -.230E+02 -.360E+02 0.344E+02 -.226E+01 -.657E+01 0.951E+00 0.493E-02 -.135E-02 -.111E-02
-.167E+01 0.123E+02 0.583E+01 0.126E+01 -.176E+02 -.356E+01 0.307E+00 0.511E+01 -.228E+01 0.738E-03 -.148E-02 0.786E-03
0.223E+02 -.126E+02 0.624E+01 -.276E+02 0.132E+02 -.441E+01 0.503E+01 -.238E+00 -.203E+01 0.986E-03 -.159E-02 -.769E-04
0.172E+01 -.143E+02 -.867E+01 -.203E+01 0.195E+02 0.689E+01 0.241E+00 -.524E+01 0.196E+01 -.328E-03 0.638E-03 0.243E-03
0.277E+02 -.106E+02 -.791E+00 -.299E+02 0.156E+02 -.154E+01 0.127E+01 -.458E+01 0.262E+01 0.152E-03 -.993E-03 0.867E-03
0.402E+02 -.194E+02 0.446E+01 -.426E+02 0.234E+02 -.650E+01 0.123E+01 -.445E+01 0.281E+01 0.239E-02 -.838E-03 0.168E-03
0.140E+02 -.900E+01 0.105E+02 -.199E+02 0.971E+01 -.797E+01 0.506E+01 -.379E+00 -.239E+01 -.965E-03 -.998E-03 0.125E-03
-.333E+02 0.206E+02 -.212E+01 0.352E+02 -.250E+02 0.183E+00 -.110E+01 0.462E+01 0.256E+01 -.142E-02 -.833E-04 -.117E-03
0.237E+02 0.248E+01 0.126E+02 -.289E+02 -.261E+01 -.109E+02 0.527E+01 0.345E+00 -.165E+01 -.286E-03 -.113E-02 0.277E-03
0.393E+02 -.120E+02 -.145E+00 -.431E+02 0.174E+02 -.264E+01 0.166E+01 -.464E+01 0.281E+01 -.104E-02 0.901E-03 -.108E-02
-.121E+02 -.550E+01 0.354E+02 0.156E+02 0.536E+01 -.407E+02 -.326E+01 0.407E+00 0.470E+01 0.673E-03 -.106E-02 0.144E-03
0.112E+01 0.122E+02 0.201E+02 -.127E+01 -.156E+02 -.251E+02 0.317E+00 0.341E+01 0.463E+01 0.330E-03 -.138E-02 0.807E-03
-.801E+01 0.694E+01 -.327E+02 0.113E+02 -.713E+01 0.377E+02 -.332E+01 -.204E+00 -.465E+01 -.710E-03 0.112E-02 -.495E-03
-.151E+02 -.434E+01 -.348E+02 0.188E+02 0.584E+01 0.391E+02 -.365E+01 -.134E+01 -.420E+01 -.649E-03 -.443E-03 0.566E-03
-.106E+02 -.401E+01 -.354E+02 0.142E+02 0.575E+01 0.393E+02 -.366E+01 -.167E+01 -.403E+01 -.134E-02 -.281E-03 -.297E-02
0.157E+01 0.172E+02 0.334E+02 -.214E+01 -.208E+02 -.387E+02 0.661E+00 0.329E+01 0.462E+01 -.103E-02 -.806E-03 0.487E-03
0.889E+01 -.930E+00 -.351E+02 -.123E+02 -.317E+00 0.392E+02 0.377E+01 0.131E+01 -.404E+01 -.646E-03 -.192E-03 -.986E-04
-.145E+01 0.879E+01 0.332E+02 0.209E+01 -.119E+02 -.387E+02 -.296E+00 0.303E+01 0.500E+01 0.509E-03 -.150E-02 -.255E-04
-.218E+01 0.132E+01 -.353E+02 0.544E+01 -.419E-01 0.395E+02 -.356E+01 -.135E+01 -.413E+01 0.320E-02 0.523E-03 0.151E-02
-----------------------------------------------------------------------------------------------
0.153E+02 0.707E+01 0.221E+02 0.500E-12 0.388E-12 0.320E-12 -.153E+02 -.710E+01 -.221E+02 -.736E-02 0.198E-01 -.615E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.67757 1.45741 0.15038 0.566929 0.982624 1.110056
4.19349 0.83737 5.45453 1.027268 0.899573 0.357163
1.01343 4.15377 1.89131 -0.495425 0.873969 -0.097019
3.32521 3.23311 3.59775 -0.170004 -0.353705 0.547721
1.90078 1.35043 7.53164 0.401151 2.316476 0.331945
4.02380 0.67275 13.11488 1.043729 -0.287026 0.714190
0.89761 4.07840 9.27223 -1.097134 0.867250 -0.253787
3.25051 3.13907 11.19120 -0.270007 1.443431 -0.049591
1.79894 6.64735 14.68243 0.505849 0.285878 -0.088984
4.25590 5.89127 5.26468 0.339528 -1.419166 -0.107285
0.85273 8.94042 1.79000 -0.448336 0.362130 -0.079447
3.24978 8.21517 3.48571 -0.542925 0.032253 -1.086648
1.57484 6.52253 7.23703 -0.936130 -0.139479 1.274878
4.32547 5.89365 12.69479 0.114440 -0.820037 -0.260849
0.70800 8.91330 9.04398 -0.242396 -0.292055 0.059995
3.10812 8.19501 10.87107 -0.323217 -0.348555 0.018288
1.60645 11.33340 14.68896 -0.566448 -1.557767 0.108212
4.13895 10.63939 5.37950 0.894577 -0.626892 -0.670027
0.50083 13.71090 1.95657 -0.586462 1.274112 0.193395
3.26104 12.99318 3.65784 -0.164612 -1.151499 -1.096260
1.68243 11.28932 7.29206 -1.302039 -1.354283 0.772730
4.08848 10.61426 12.71003 0.628708 -1.439124 -0.366587
0.90104 13.74372 9.36442 0.210455 0.281313 -0.015972
3.43279 12.93013 11.00829 0.394726 -1.224863 -0.467656
6.65347 1.57697 0.18597 0.942017 0.451173 1.029266
8.96584 0.81050 5.60909 0.702726 -0.813928 -0.261415
5.92457 4.27532 1.84740 -0.937037 0.051627 -0.132343
8.18344 3.35308 3.71275 0.150011 -0.736495 0.676821
6.71839 1.64773 7.39821 0.243492 0.936997 0.495663
8.91579 0.69150 13.04819 0.968439 -1.159830 0.372706
5.82832 4.12428 9.21750 -0.770195 0.591303 0.172752
8.14267 3.28692 11.23314 0.224707 1.377478 -0.173249
6.58745 6.72644 14.49646 0.371708 1.105331 -0.661471
9.19185 5.83103 5.48141 0.385634 -0.393984 -0.705539
5.72457 9.03695 1.63511 -0.613718 0.688521 -0.627460
8.10668 8.31477 3.64561 1.354463 0.146741 0.221674
6.40905 6.58368 7.22361 0.963716 0.137035 -0.107067
9.28732 5.82071 12.88118 0.725181 -1.047657 -0.089943
5.66746 8.98525 9.10503 -0.063481 0.048130 0.298268
8.04852 8.19612 11.03170 0.077575 -0.397053 -0.391000
6.57469 11.41842 0.00199 0.832610 -0.170652 -0.451165
8.96050 10.63926 5.49413 0.194944 -0.350409 -0.095333
5.47456 13.88510 1.87938 -0.002736 0.806376 0.142871
8.14729 13.07038 3.68112 0.099748 -0.575114 0.327122
6.60894 11.40538 7.41016 0.705860 -0.150755 -0.575789
8.92589 10.58350 12.81948 0.570883 -0.241343 0.240583
5.59534 13.95180 9.20272 -0.100488 0.790265 0.006881
8.30656 13.04189 10.90578 0.328281 -0.985271 0.699117
11.52424 1.59766 0.13266 0.120424 0.702053 0.899117
13.97759 0.65759 5.68860 -1.270628 0.296146 -0.503317
10.86166 3.94316 1.90793 -0.115740 0.781412 0.036672
13.20247 3.25259 3.75325 -0.229122 -0.847288 0.460349
11.63680 1.81512 7.39654 0.983910 1.488060 0.158132
13.77141 0.68196 13.07605 0.668568 0.218957 0.551783
10.63528 4.20188 9.33800 -0.658982 0.941622 -0.236724
13.00957 3.47494 11.26624 -0.621766 1.906961 -0.148392
11.56009 6.63484 0.07543 0.336169 0.274507 -0.245294
13.94920 5.71376 5.64485 -0.180561 -0.861965 0.121994
10.67223 9.04557 1.83554 -0.338859 0.316478 0.143698
13.05181 8.23486 3.75811 -0.244063 -0.646077 -0.198489
11.26952 6.68944 7.33797 0.716203 0.110820 0.534404
14.18019 5.92561 12.93034 -0.034392 -0.877600 -0.150934
10.53700 9.05509 9.14842 -0.221035 -0.299211 0.122370
12.98213 8.33596 10.98265 -0.112184 -0.439294 0.088637
11.45859 11.39519 14.63582 -1.350439 -0.637365 0.373758
13.90322 10.56869 5.56466 0.420248 -0.481701 -0.150177
10.32611 13.78846 1.79360 -0.307937 0.291870 -0.461117
12.82323 13.03098 3.79722 -0.570672 -0.207586 0.228189
11.55950 11.35543 7.37707 0.151167 0.272070 -0.229118
13.89531 10.68099 12.74564 0.684073 -1.381229 -0.117196
10.63296 13.83059 9.05141 -0.577438 0.506584 -0.325163
13.25829 13.12262 11.01241 -0.295048 -1.624355 -0.318140
1.08549 0.74937 1.81787 0.080397 -2.231937 -3.535467
3.59319 1.45536 3.79182 0.886578 2.243140 3.408390
1.61120 3.31835 0.26187 -1.335730 -2.742741 2.981937
3.73344 4.10601 5.26751 0.235847 1.602893 -4.039910
4.12046 3.76409 1.87303 2.223956 -0.063738 3.512421
1.56324 3.34990 3.42917 2.334252 1.647852 -2.930626
3.59408 1.68375 6.98779 -1.500131 -2.784918 -2.335906
1.96263 0.56156 9.21080 -3.519604 -1.592434 -3.118762
1.21439 3.09631 7.59603 0.997694 -1.915430 3.642421
3.95398 4.04516 12.75417 -0.743190 2.338989 -3.384677
4.21534 3.11549 9.44207 1.441146 2.608706 2.962411
1.54468 3.63116 10.95116 1.655286 0.456377 -3.496038
3.40643 0.92577 0.08640 -2.414260 0.370415 -3.282395
0.86630 1.00809 13.12484 -3.551952 -0.418086 4.727451
1.70886 5.88044 1.75832 -1.292456 -3.511422 -4.113111
4.21056 6.64117 3.56030 -2.964672 1.266748 3.481272
0.77144 8.20333 0.05039 3.043739 -2.355048 4.091390
3.14392 9.04966 5.22900 2.661174 2.917137 -4.864849
3.92701 9.37311 2.12928 2.710241 -3.973568 1.809067
1.56721 7.72071 2.97393 2.364139 4.962312 -0.316753
0.94068 5.33638 6.03148 -2.515154 3.472747 1.241512
1.48178 5.86725 9.01976 -0.992332 -3.858589 -3.638699
4.05067 6.58871 10.95270 -1.927429 1.626135 3.834025
0.51802 8.06633 7.32040 2.778116 -1.151940 3.837495
3.06517 9.03202 12.60793 2.643817 1.586106 -4.075975
3.84895 9.34501 9.52173 3.412665 -4.293177 1.464217
1.36977 7.73475 10.32957 3.115626 4.847241 -0.903389
3.58721 7.00003 14.18128 -2.208912 -3.493104 -1.522814
1.19882 5.63390 13.31103 -2.084515 3.069555 2.011177
1.93748 10.46665 1.62937 -4.149387 -1.059550 -3.165588
4.20177 11.38751 3.64834 -2.562156 2.221489 3.610184
0.46196 12.83442 0.22386 3.544721 0.051152 4.156491
3.71862 13.77181 5.41954 1.255650 5.252784 -5.304049
3.72471 13.97835 2.20812 2.244106 -2.850628 2.416015
1.38076 12.67395 3.41764 2.388694 3.153289 -1.961220
0.93824 10.17006 5.94444 -2.796520 4.049612 1.590596
1.91997 10.34436 8.88384 -4.236127 -0.623531 -3.195864
4.21850 11.29701 10.94478 -1.924105 2.766757 3.672931
0.62838 12.82261 7.64888 2.479990 -2.001612 4.470541
4.07393 13.57578 12.74849 0.775396 5.364040 -4.709548
3.86138 13.97301 9.56912 3.045327 -2.926000 2.310885
1.58044 12.67459 10.82224 2.777253 3.325353 -2.430608
0.82964 10.11785 13.45761 -2.452162 4.648819 0.406134
5.83235 0.97404 1.76431 1.269915 -2.480900 -3.319156
7.92197 1.54461 4.11251 3.359003 2.548519 1.793790
7.03002 3.39418 0.50820 -3.841438 -2.129483 1.658329
9.03971 3.99767 5.24793 -1.904425 2.319585 -2.931449
9.01938 3.63049 1.92031 2.411433 0.219780 3.914207
6.54091 4.10505 3.61045 1.904652 -1.148558 -3.852057
8.38034 1.11883 7.35571 -1.760335 0.289993 -3.694175
6.02273 1.08203 5.60946 -2.810914 0.450191 3.571096
5.90433 1.02848 8.98368 1.339578 -2.943333 -2.773590
6.85690 3.48539 7.69257 -2.880203 -2.628829 2.403635
8.94721 3.99606 12.79702 -1.311815 2.710268 -3.092331
9.09576 3.18091 9.53422 1.570576 2.551921 3.017044
6.63616 4.25317 10.93180 1.096400 -2.102948 -3.491505
8.24454 0.66182 0.04898 -2.243629 2.203595 -3.246667
5.72761 1.41406 13.15129 -3.878941 -1.581310 5.489783
5.90904 6.06857 1.44524 0.519692 -5.396227 -4.490978
9.07259 6.75079 3.78223 -1.995235 0.590778 3.680141
5.88182 8.43757 14.53261 1.496471 -4.065367 4.588284
7.90429 9.09301 5.37527 3.652165 1.665029 -3.260697
8.93400 9.55443 2.40789 2.864398 -4.823402 0.400861
8.31492 6.52898 7.18935 -2.596936 -1.345145 -3.288525
5.97633 5.78080 5.66572 -1.621818 2.070969 2.348207
5.45939 5.84875 8.75787 2.819121 -2.307041 -2.499575
9.06045 6.60992 11.12358 -2.184621 1.586381 3.863413
5.85713 8.34102 7.28176 0.916514 -3.122805 4.458187
7.97577 8.99210 12.78957 2.540429 1.501647 -4.080984
8.74569 9.38705 9.68525 2.857168 -4.494424 0.991546
6.32169 7.76309 10.43347 2.688908 3.934148 -1.286619
8.46118 6.78256 14.40461 -2.563404 -2.605951 -2.553247
6.08392 5.85774 12.96376 -1.961253 2.204527 3.065471
6.62959 10.62181 1.70351 -2.353253 -0.889856 -4.268906
8.89408 11.38607 3.69397 -2.124587 2.784284 4.455793
5.67616 13.06150 0.11732 1.800390 -1.189993 3.799741
8.81731 13.72722 5.37553 -1.160924 3.184810 -3.311326
8.62567 14.00163 2.19723 1.761469 -2.750472 2.576947
6.26341 12.96751 3.49648 2.273525 2.535605 -2.793223
8.33358 11.80092 6.84765 -2.727458 -3.806307 -1.011985
5.87268 10.21920 6.05682 -2.626179 4.710324 0.778827
6.60795 10.59452 9.14157 -2.510655 -1.209559 -4.060897
8.75559 11.24700 10.99274 -0.685608 3.463196 4.040845
5.74060 13.04435 7.48908 1.874716 -1.142718 3.676993
9.20323 13.69295 12.47964 -2.449966 2.218826 -2.487099
8.84761 13.79591 9.29922 2.090030 -1.604441 3.054174
6.42856 13.21325 10.87457 2.169599 1.455680 -3.432667
8.29423 11.78880 14.14632 -3.125298 -3.669624 -1.290187
5.81991 10.20360 13.41003 -2.484924 5.419813 0.224659
10.80964 0.87722 1.74293 0.727457 -2.302418 -3.643512
14.05348 1.55363 3.93430 -2.132818 2.268480 3.245421
11.70949 3.35139 0.39756 -2.432060 -2.542988 2.325997
13.18030 4.07472 5.46789 1.726183 1.779526 -3.491357
13.87370 4.25290 2.16090 2.735396 -2.440134 2.506789
11.45707 3.01082 3.41670 2.209780 2.750433 -2.552295
13.43652 1.65597 7.14921 -3.078648 -2.196351 -2.474697
10.78169 1.35987 5.62439 -2.168396 -0.301669 3.601300
11.06950 0.93152 9.03741 0.395111 -2.368784 -3.276871
11.61476 3.63460 7.80016 -2.525649 -3.055396 2.413266
13.69368 4.16166 12.86515 -0.400146 2.271852 -3.196929
13.78751 3.92668 9.50463 2.601513 -0.649108 3.133682
11.41114 4.24926 11.08527 1.203386 -1.543587 -3.707996
13.19092 0.95311 0.03568 -2.002406 0.451728 -3.181657
10.60019 1.48720 13.12420 -2.524199 -1.748100 4.547488
11.22823 5.79727 1.88054 -0.239483 -2.918978 -3.706745
13.96271 6.61444 3.90561 -2.163169 1.693514 3.402804
10.62656 8.24864 0.11883 2.428105 -2.218469 3.934580
12.94913 8.99285 5.47720 2.596660 1.718015 -3.670259
13.86251 9.44330 2.46090 2.498186 -4.345263 0.833011
11.33508 7.84541 3.14491 2.772309 4.226140 -1.085690
13.18517 6.65217 7.27931 -2.876396 -2.105777 -2.849739
10.89140 5.90494 5.79226 -2.123104 1.684348 2.459690
10.28883 5.94295 8.89047 2.988101 -2.550632 -2.409291
14.03610 6.75478 11.16807 -2.566900 1.258909 3.608438
10.67696 8.42394 7.34898 0.938471 -3.214547 4.652391
12.79902 9.19131 12.63246 3.342242 0.796410 -3.942719
13.75841 9.52228 9.68416 2.199162 -4.703953 0.702773
11.28688 7.83389 10.37230 2.512500 4.083526 -1.021674
13.40953 6.93855 14.46601 -2.622622 -3.074148 -2.185148
11.05177 5.70392 13.28251 -2.495962 2.692474 2.610322
11.72661 10.57965 1.63550 -3.363648 -1.728852 -3.132163
13.78248 11.41472 3.85361 -2.143315 2.272854 3.851459
10.39183 12.95607 0.06626 2.378956 -0.615543 4.004994
12.86846 13.84981 5.53652 2.066053 1.538388 -3.757668
13.48842 14.08654 2.47065 2.440173 -3.548915 1.269591
11.04282 12.70205 3.27217 2.553516 3.443496 -1.750654
13.32743 11.60381 6.97234 -2.915062 -3.392560 -1.953803
10.75183 10.18711 6.01131 -2.418562 4.958978 0.772798
11.42278 10.66004 9.14933 -1.963105 -1.767014 -4.042353
14.09023 11.45332 10.98754 -2.578963 2.982198 3.451831
10.88673 13.05985 7.34265 0.953275 -1.645425 4.109786
13.58771 13.65113 12.77670 1.755136 6.354282 -6.038604
13.99033 14.31399 9.85159 1.779644 -3.610290 1.062961
11.39948 12.87569 10.59937 2.622779 3.032351 -2.037459
10.72021 10.19131 13.31063 -3.627301 4.112496 1.155742
1.02629 0.13276 6.20655 -0.659857 3.516985 0.007862
2.86734 1.40820 11.78441 3.909531 0.648231 0.349135
3.37936 7.03983 6.67732 -1.247280 -3.583471 -0.151781
3.31314 11.90024 6.58752 -1.422976 -5.626456 1.503485
3.24625 11.94296 13.85840 -2.612352 -4.767187 1.774801
7.66023 1.53486 11.79159 5.353109 0.944356 -0.973503
6.46167 7.75877 2.86112 2.159754 4.728293 1.349681
12.66978 1.58082 11.65014 2.967835 1.125983 0.739504
13.09405 11.96861 13.92569 -2.269634 -7.718975 2.325757
0.96997 13.88166 6.65975 -0.098786 -0.206571 -0.013933
1.88053 1.45222 12.22500 -0.257866 0.432086 -0.205189
3.32514 8.04310 6.27710 -0.069368 -0.052422 0.171653
3.10150 12.78453 6.04023 -0.939174 0.373262 0.285830
2.99329 12.81347 13.25586 -1.194954 -0.484066 0.766529
6.72719 1.60169 12.27541 -0.911803 0.335379 0.094176
6.66415 6.84528 2.31673 0.759276 0.187966 0.625050
11.63587 1.51904 11.99936 0.059370 0.218076 -0.011176
12.87046 12.81690 13.37701 -2.091339 0.762366 0.023137
1.64916 0.07928 5.32912 0.214084 0.264657 -0.574773
2.82752 0.73824 10.93725 0.165852 -0.036722 -0.426675
4.02214 7.05331 7.54933 -0.029533 -0.386715 0.355040
4.00204 12.13634 7.39217 0.070051 0.151534 0.085272
3.94587 12.24827 14.63869 -0.071322 0.071410 -0.122339
7.55796 0.89774 10.92742 0.095854 -0.312998 -0.585734
5.74124 7.54206 3.64462 0.324268 0.068219 0.013008
12.74588 1.00291 10.74240 0.339438 -0.061410 -0.537607
13.78582 12.22345 14.72154 -0.290165 -0.073590 0.042662
-----------------------------------------------------------------------------------
total drift: 0.019631 -0.004101 -0.000764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1566.1718983014 eV
energy without entropy= -1566.2916745647 energy(sigma->0) = -1566.21182372
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.9708899E+02 (-0.4046774E+04)
number of electron 1151.9999863 magnetization
augmentation part 73.4106313 magnetization
free energy = -0.146908291085E+04 energy without entropy= -0.146910557856E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2459906E+03 (-0.2565867E+03)
number of electron 1151.9999849 magnetization
augmentation part 79.7263422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6695
0.6695
free energy = -0.171507349645E+04 energy without entropy= -0.171509162547E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2329391E+02 (-0.6638550E+01)
number of electron 1151.9999853 magnetization
augmentation part 75.6046451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0467
1.0467 1.0467
free energy = -0.169177958434E+04 energy without entropy= -0.169185417240E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.7061310E+01 (-0.3614468E+01)
number of electron 1151.9999851 magnetization
augmentation part 72.6082410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0654
1.2120 1.2120 0.7723
free energy = -0.168471827395E+04 energy without entropy= -0.168474334481E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.3726991E+00 (-0.3385998E+00)
number of electron 1151.9999852 magnetization
augmentation part 73.3244877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2250
1.7666 0.9521 0.9521 1.2295
free energy = -0.168434557483E+04 energy without entropy= -0.168441386339E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.3836220E+00 (-0.3225326E+00)
number of electron 1151.9999854 magnetization
augmentation part 72.9682593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
1.7027 1.7027 0.8501 0.8671 0.8671
free energy = -0.168396195284E+04 energy without entropy= -0.168403016507E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2721006E-01 (-0.5483087E-01)
number of electron 1151.9999855 magnetization
augmentation part 73.0877837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
1.8918 1.6176 0.9229 0.9229 0.8489 0.6310
free energy = -0.168393474278E+04 energy without entropy= -0.168400797447E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1569357E-01 (-0.2883328E-01)
number of electron 1151.9999854 magnetization
augmentation part 73.0328117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
2.2394 1.3365 0.9575 0.9575 0.9235 0.6386 0.6386
free energy = -0.168391904921E+04 energy without entropy= -0.168399292450E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.7016123E-02 (-0.9573381E-02)
number of electron 1151.9999854 magnetization
augmentation part 72.9708793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
2.4716 1.2759 1.2759 0.8333 0.8333 0.8598 0.8598 0.4428
free energy = -0.168391203309E+04 energy without entropy= -0.168398322727E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2718884E-02 (-0.2398431E-02)
number of electron 1151.9999854 magnetization
augmentation part 72.9207145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
2.5902 1.4529 1.4529 0.8793 0.8793 0.7993 0.7993 0.6853 0.4738
free energy = -0.168390931421E+04 energy without entropy= -0.168398065618E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.9788699E-03 (-0.6895489E-03)
number of electron 1151.9999854 magnetization
augmentation part 72.9166031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.6441 1.8600 1.2815 0.9122 0.9122 0.7914 0.7914 0.7178 0.6235 0.4454
free energy = -0.168390833534E+04 energy without entropy= -0.168398027623E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.7064742E-03 (-0.3638556E-03)
number of electron 1151.9999854 magnetization
augmentation part 72.9317766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
2.6488 2.1591 1.1573 0.9330 0.9330 0.8221 0.8221 0.8435 0.7879 0.4963
0.4238
free energy = -0.168390762886E+04 energy without entropy= -0.168397929156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1872571E-03 (-0.9215558E-04)
number of electron 1151.9999854 magnetization
augmentation part 72.9391637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
2.5899 2.5899 1.2894 1.2894 0.8902 0.8902 0.8588 0.8588 0.7676 0.7455
0.5269 0.4237
free energy = -0.168390744160E+04 energy without entropy= -0.168397903831E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1009317E-03 (-0.2589059E-04)
number of electron 1151.9999854 magnetization
augmentation part 72.9440427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
2.6835 2.6835 1.8153 1.1625 0.9074 0.9074 0.8555 0.8555 0.8695 0.8695
0.7249 0.5180 0.4248
free energy = -0.168390734067E+04 energy without entropy= -0.168397882240E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2300418E-04 (-0.2008916E-04)
number of electron 1151.9999854 magnetization
augmentation part 72.9427708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
3.2529 2.5497 1.8059 1.2147 0.9756 0.9756 0.8763 0.8763 0.8241 0.8241
0.6943 0.6943 0.5144 0.4244
free energy = -0.168390731767E+04 energy without entropy= -0.168397871488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.3327092E-05 (-0.8263449E-05)
number of electron 1151.9999854 magnetization
augmentation part 72.9427708 magnetization
free energy = -0.168390731434E+04 energy without entropy= -0.168397867669E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.3916 2 -87.6557 3 -88.2708 4 -88.3634 5 -87.5430
6 -86.9952 7 -88.2643 8 -87.7021 9 -88.6105 10 -87.9353
11 -88.6269 12 -88.6155 13 -87.7750 14 -88.8084 15 -88.6223
16 -88.9163 17 -87.9232 18 -87.8128 19 -88.5342 20 -88.4846
21 -87.5400 22 -88.2422 23 -88.3287 24 -88.4688 25 -88.5744
26 -88.3477 27 -88.2222 28 -88.4023 29 -88.4748 30 -87.5789
31 -88.3141 32 -87.6986 33 -88.4170 34 -88.7017 35 -88.1895
36 -87.8963 37 -88.2902 38 -88.8482 39 -88.7745 40 -88.8535
41 -88.7250 42 -88.7658 43 -88.8017 44 -88.3417 45 -88.6518
46 -88.8548 47 -88.5670 48 -88.3014 49 -88.3454 50 -87.7316
51 -88.1396 52 -88.5026 53 -88.6213 54 -87.0538 55 -88.2654
56 -87.6970 57 -88.6615 58 -88.6977 59 -88.4262 60 -88.5207
61 -88.4511 62 -88.8414 63 -88.6748 64 -88.7214 65 -87.9068
66 -88.3519 67 -88.5873 68 -88.2441 69 -88.6725 70 -88.1185
71 -88.5169 72 -88.3254 73 -73.1465 74 -73.2056 75 -73.1264
76 -73.2923 77 -72.9369 78 -73.4962 79 -72.9307 80 -73.0736
81 -72.8175 82 -73.3569 83 -72.7207 84 -73.1098 85 -73.2454
86 -72.8911 87 -73.2527 88 -73.5643 89 -73.6278 90 -73.4864
91 -73.4688 92 -73.8857 93 -73.7886 94 -73.2835 95 -73.6921
96 -73.2979 97 -73.6783 98 -73.5712 99 -73.9062 100 -73.1992
101 -73.8987 102 -73.5712 103 -73.4557 104 -73.0546 105 -72.8630
106 -73.8951 107 -72.9996 108 -73.5185 109 -73.4199 110 -73.7363
111 -72.9484 112 -72.7956 113 -73.8756 114 -73.3511 115 -73.5425
116 -73.5756 117 -73.0869 118 -73.1633 119 -73.5368 120 -72.8058
121 -73.4341 122 -73.4557 123 -72.8253 124 -73.5185 125 -73.2868
126 -73.5304 127 -72.8647 128 -73.1575 129 -73.4576 130 -73.1297
131 -73.3944 132 -73.2242 133 -73.6476 134 -73.5744 135 -73.4291
136 -72.9124 137 -73.5146 138 -73.1751 139 -73.4507 140 -73.4197
141 -73.6160 142 -73.5309 143 -73.7164 144 -73.0958 145 -73.8420
146 -73.8297 147 -73.4678 148 -73.3539 149 -73.2559 150 -73.7324
151 -72.9161 152 -73.7172 153 -73.0834 154 -73.5436 155 -73.4473
156 -73.2305 157 -72.9838 158 -73.5435 159 -72.8925 160 -73.8490
161 -73.2694 162 -73.2429 163 -72.9678 164 -73.6383 165 -73.5290
166 -72.9509 167 -73.3826 168 -73.6462 169 -72.7917 170 -73.0014
171 -73.4110 172 -73.6130 173 -72.7977 174 -73.2502 175 -73.4091
176 -73.0295 177 -72.8756 178 -73.1844 179 -73.4507 180 -73.4291
181 -73.2597 182 -73.4618 183 -73.0403 184 -73.9132 185 -73.1795
186 -73.3781 187 -73.6157 188 -73.7698 189 -73.4893 190 -73.6988
191 -73.2142 192 -73.9536 193 -73.2711 194 -73.0106 195 -73.3034
196 -72.8797 197 -73.5193 198 -73.0441 199 -73.6521 200 -73.3237
201 -73.5466 202 -73.4653 203 -73.4702 204 -73.4670 205 -73.4331
206 -72.9967 207 -73.6501 208 -50.6154 209 -50.4093 210 -50.9497
211 -50.7859 212 -51.1431 213 -50.7476 214 -50.9351 215 -50.5932
216 -50.9376 217 -33.5745 218 -33.5912 219 -33.8679 220 -33.8847
221 -34.3325 222 -33.5868 223 -34.1498 224 -33.5491 225 -34.2120
226 -34.0392 227 -34.0325 228 -34.3612 229 -34.1775 230 -34.2513
231 -34.2106 232 -34.4922 233 -33.8067 234 -34.1699
E-fermi : 1.1370 XC(G=0): -8.7910 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3185 2.00000
2 -18.2731 2.00000
3 -18.2358 2.00000
4 -18.1639 2.00000
5 -18.1400 2.00000
6 -18.1109 2.00000
7 -18.0711 2.00000
8 -18.0304 2.00000
9 -18.0101 2.00000
10 -17.9988 2.00000
11 -17.9621 2.00000
12 -17.9490 2.00000
13 -17.9214 2.00000
14 -17.8766 2.00000
15 -17.8503 2.00000
16 -17.8469 2.00000
17 -17.7585 2.00000
18 -17.7506 2.00000
19 -17.7276 2.00000
20 -17.7164 2.00000
21 -17.6663 2.00000
22 -17.6513 2.00000
23 -17.6215 2.00000
24 -17.6095 2.00000
25 -17.5928 2.00000
26 -17.5773 2.00000
27 -17.5429 2.00000
28 -17.5307 2.00000
29 -17.4973 2.00000
30 -17.4733 2.00000
31 -17.4490 2.00000
32 -17.4193 2.00000
33 -17.4141 2.00000
34 -17.3895 2.00000
35 -17.3563 2.00000
36 -17.3388 2.00000
37 -17.3256 2.00000
38 -17.3200 2.00000
39 -17.2671 2.00000
40 -17.2519 2.00000
41 -17.2361 2.00000
42 -17.2065 2.00000
43 -17.1894 2.00000
44 -17.1777 2.00000
45 -17.1612 2.00000
46 -17.1418 2.00000
47 -17.1066 2.00000
48 -17.1018 2.00000
49 -17.0867 2.00000
50 -17.0651 2.00000
51 -17.0560 2.00000
52 -17.0222 2.00000
53 -17.0127 2.00000
54 -16.9951 2.00000
55 -16.9802 2.00000
56 -16.9644 2.00000
57 -16.9533 2.00000
58 -16.9414 2.00000
59 -16.9175 2.00000
60 -16.8885 2.00000
61 -16.8694 2.00000
62 -16.8576 2.00000
63 -16.8350 2.00000
64 -16.8295 2.00000
65 -16.8170 2.00000
66 -16.7862 2.00000
67 -16.7662 2.00000
68 -16.7607 2.00000
69 -16.7504 2.00000
70 -16.7405 2.00000
71 -16.7344 2.00000
72 -16.7216 2.00000
73 -16.7147 2.00000
74 -16.7014 2.00000
75 -16.6846 2.00000
76 -16.6689 2.00000
77 -16.6595 2.00000
78 -16.6520 2.00000
79 -16.6296 2.00000
80 -16.6013 2.00000
81 -16.5747 2.00000
82 -16.5710 2.00000
83 -16.5625 2.00000
84 -16.5515 2.00000
85 -16.5352 2.00000
86 -16.5278 2.00000
87 -16.5175 2.00000
88 -16.4728 2.00000
89 -16.4703 2.00000
90 -16.4539 2.00000
91 -16.4299 2.00000
92 -16.4287 2.00000
93 -16.4122 2.00000
94 -16.4019 2.00000
95 -16.3899 2.00000
96 -16.3720 2.00000
97 -16.3618 2.00000
98 -16.3547 2.00000
99 -16.3465 2.00000
100 -16.3259 2.00000
101 -16.3127 2.00000
102 -16.2892 2.00000
103 -16.2578 2.00000
104 -16.2433 2.00000
105 -16.2371 2.00000
106 -16.2239 2.00000
107 -16.2155 2.00000
108 -16.2061 2.00000
109 -16.1993 2.00000
110 -16.1780 2.00000
111 -16.1711 2.00000
112 -16.1603 2.00000
113 -16.1354 2.00000
114 -16.1076 2.00000
115 -16.1046 2.00000
116 -16.0773 2.00000
117 -16.0691 2.00000
118 -16.0568 2.00000
119 -16.0524 2.00000
120 -16.0382 2.00000
121 -16.0226 2.00000
122 -16.0038 2.00000
123 -16.0002 2.00000
124 -15.9605 2.00000
125 -15.9518 2.00000
126 -15.8967 2.00000
127 -15.8902 2.00000
128 -15.8836 2.00000
129 -15.8635 2.00000
130 -15.8548 2.00000
131 -15.8048 2.00000
132 -15.7606 2.00000
133 -15.7320 2.00000
134 -15.6444 2.00000
135 -15.6388 2.00000
136 -9.7878 2.00000
137 -9.7433 2.00000
138 -9.6348 2.00000
139 -9.4370 2.00000
140 -9.3012 2.00000
141 -9.1854 2.00000
142 -9.1552 2.00000
143 -8.9774 2.00000
144 -8.8364 2.00000
145 -7.7795 2.00000
146 -7.5091 2.00000
147 -7.4920 2.00000
148 -7.4335 2.00000
149 -7.4216 2.00000
150 -7.3448 2.00000
151 -7.3179 2.00000
152 -7.2744 2.00000
153 -7.2413 2.00000
154 -7.1961 2.00000
155 -7.1769 2.00000
156 -7.1646 2.00000
157 -7.1426 2.00000
158 -7.0971 2.00000
159 -7.0377 2.00000
160 -6.9993 2.00000
161 -6.9834 2.00000
162 -6.9587 2.00000
163 -6.9259 2.00000
164 -6.8741 2.00000
165 -6.8331 2.00000
166 -6.8192 2.00000
167 -6.7928 2.00000
168 -6.7285 2.00000
169 -6.7036 2.00000
170 -6.6993 2.00000
171 -6.6538 2.00000
172 -6.5921 2.00000
173 -6.5812 2.00000
174 -6.5282 2.00000
175 -6.4491 2.00000
176 -6.3504 2.00000
177 -6.3078 2.00000
178 -6.2781 2.00000
179 -6.2459 2.00000
180 -6.1901 2.00000
181 -6.1434 2.00000
182 -6.1082 2.00000
183 -6.0616 2.00000
184 -5.9907 2.00000
185 -5.9242 2.00000
186 -5.8238 2.00000
187 -5.7984 2.00000
188 -5.7576 2.00000
189 -5.7467 2.00000
190 -5.7070 2.00000
191 -5.6731 2.00000
192 -5.6225 2.00000
193 -5.5850 2.00000
194 -5.5712 2.00000
195 -5.5188 2.00000
196 -5.5083 2.00000
197 -5.4638 2.00000
198 -5.4137 2.00000
199 -5.3800 2.00000
200 -5.3617 2.00000
201 -5.3287 2.00000
202 -5.2780 2.00000
203 -5.2375 2.00000
204 -5.1280 2.00000
205 -5.1167 2.00000
206 -5.0951 2.00000
207 -5.0660 2.00000
208 -5.0449 2.00000
209 -5.0199 2.00000
210 -4.9754 2.00000
211 -4.9523 2.00000
212 -4.9235 2.00000
213 -4.8713 2.00000
214 -4.8232 2.00000
215 -4.7801 2.00000
216 -4.6598 2.00000
217 -4.6166 2.00000
218 -4.5599 2.00000
219 -4.5307 2.00000
220 -4.5144 2.00000
221 -4.4726 2.00000
222 -4.4494 2.00000
223 -4.4123 2.00000
224 -4.4049 2.00000
225 -4.3885 2.00000
226 -4.3821 2.00000
227 -4.3703 2.00000
228 -4.3425 2.00000
229 -4.3229 2.00000
230 -4.3125 2.00000
231 -4.2929 2.00000
232 -4.2866 2.00000
233 -4.2773 2.00000
234 -4.2704 2.00000
235 -4.2440 2.00000
236 -4.2322 2.00000
237 -4.2203 2.00000
238 -4.1960 2.00000
239 -4.1758 2.00000
240 -4.1723 2.00000
241 -4.1574 2.00000
242 -4.1501 2.00000
243 -4.1390 2.00000
244 -4.1170 2.00000
245 -4.1118 2.00000
246 -4.1054 2.00000
247 -4.0804 2.00000
248 -4.0725 2.00000
249 -4.0618 2.00000
250 -4.0557 2.00000
251 -4.0309 2.00000
252 -4.0146 2.00000
253 -4.0098 2.00000
254 -4.0072 2.00000
255 -3.9991 2.00000
256 -3.9790 2.00000
257 -3.9674 2.00000
258 -3.9534 2.00000
259 -3.9412 2.00000
260 -3.9258 2.00000
261 -3.9140 2.00000
262 -3.9023 2.00000
263 -3.8937 2.00000
264 -3.8859 2.00000
265 -3.8666 2.00000
266 -3.8370 2.00000
267 -3.8258 2.00000
268 -3.8001 2.00000
269 -3.7858 2.00000
270 -3.7619 2.00000
271 -3.7417 2.00000
272 -3.7117 2.00000
273 -3.6988 2.00000
274 -3.6809 2.00000
275 -3.6603 2.00000
276 -3.6455 2.00000
277 -3.5693 2.00000
278 -3.5628 2.00000
279 -3.5134 2.00000
280 -3.1240 2.00000
281 -3.0546 2.00000
282 -3.0267 2.00000
283 -3.0130 2.00000
284 -2.9539 2.00000
285 -2.9483 2.00000
286 -2.9173 2.00000
287 -2.9067 2.00000
288 -2.8566 2.00000
289 -2.8506 2.00000
290 -2.8074 2.00000
291 -2.8000 2.00000
292 -2.7790 2.00000
293 -2.7617 2.00000
294 -2.7434 2.00000
295 -2.7042 2.00000
296 -2.6845 2.00000
297 -2.6598 2.00000
298 -2.6467 2.00000
299 -2.6237 2.00000
300 -2.6036 2.00000
301 -2.5792 2.00000
302 -2.5731 2.00000
303 -2.5581 2.00000
304 -2.5352 2.00000
305 -2.5216 2.00000
306 -2.5044 2.00000
307 -2.4941 2.00000
308 -2.4747 2.00000
309 -2.4717 2.00000
310 -2.4536 2.00000
311 -2.4372 2.00000
312 -2.4247 2.00000
313 -2.4047 2.00000
314 -2.3901 2.00000
315 -2.3738 2.00000
316 -2.3478 2.00000
317 -2.3410 2.00000
318 -2.3323 2.00000
319 -2.3176 2.00000
320 -2.2983 2.00000
321 -2.2863 2.00000
322 -2.2752 2.00000
323 -2.2716 2.00000
324 -2.2510 2.00000
325 -2.2228 2.00000
326 -2.2136 2.00000
327 -2.1991 2.00000
328 -2.1980 2.00000
329 -2.1848 2.00000
330 -2.1784 2.00000
331 -2.1673 2.00000
332 -2.1486 2.00000
333 -2.1415 2.00000
334 -2.1250 2.00000
335 -2.1151 2.00000
336 -2.1089 2.00000
337 -2.0928 2.00000
338 -2.0777 2.00000
339 -2.0692 2.00000
340 -2.0535 2.00000
341 -2.0427 2.00000
342 -2.0416 2.00000
343 -2.0316 2.00000
344 -2.0087 2.00000
345 -1.9969 2.00000
346 -1.9833 2.00000
347 -1.9560 2.00000
348 -1.9549 2.00000
349 -1.9377 2.00000
350 -1.9347 2.00000
351 -1.9099 2.00000
352 -1.8927 2.00000
353 -1.8846 2.00000
354 -1.8615 2.00000
355 -1.8531 2.00000
356 -1.8378 2.00000
357 -1.8266 2.00000
358 -1.8098 2.00000
359 -1.7958 2.00000
360 -1.7899 2.00000
361 -1.7702 2.00000
362 -1.7581 2.00000
363 -1.7574 2.00000
364 -1.7346 2.00000
365 -1.7189 2.00000
366 -1.7141 2.00000
367 -1.7001 2.00000
368 -1.6969 2.00000
369 -1.6839 2.00000
370 -1.6621 2.00000
371 -1.6597 2.00000
372 -1.6398 2.00000
373 -1.6309 2.00000
374 -1.6165 2.00000
375 -1.6033 2.00000
376 -1.5968 2.00000
377 -1.5821 2.00000
378 -1.5749 2.00000
379 -1.5581 2.00000
380 -1.5535 2.00000
381 -1.5507 2.00000
382 -1.5293 2.00000
383 -1.5257 2.00000
384 -1.5126 2.00000
385 -1.4912 2.00000
386 -1.4853 2.00000
387 -1.4757 2.00000
388 -1.4656 2.00000
389 -1.4514 2.00000
390 -1.4428 2.00000
391 -1.4344 2.00000
392 -1.4257 2.00000
393 -1.4117 2.00000
394 -1.3987 2.00000
395 -1.3902 2.00000
396 -1.3761 2.00000
397 -1.3703 2.00000
398 -1.3615 2.00000
399 -1.3553 2.00000
400 -1.3437 2.00000
401 -1.3317 2.00000
402 -1.3162 2.00000
403 -1.3070 2.00000
404 -1.2970 2.00000
405 -1.2852 2.00000
406 -1.2597 2.00000
407 -1.2559 2.00000
408 -1.2497 2.00000
409 -1.2276 2.00000
410 -1.2185 2.00000
411 -1.2000 2.00000
412 -1.1929 2.00000
413 -1.1895 2.00000
414 -1.1654 2.00000
415 -1.1635 2.00000
416 -1.1427 2.00000
417 -1.1196 2.00000
418 -1.1159 2.00000
419 -1.0994 2.00000
420 -1.0777 2.00000
421 -1.0710 2.00000
422 -1.0610 2.00000
423 -1.0580 2.00000
424 -1.0519 2.00000
425 -1.0429 2.00000
426 -1.0380 2.00000
427 -1.0293 2.00000
428 -1.0085 2.00000
429 -0.9999 2.00000
430 -0.9821 2.00000
431 -0.9721 2.00000
432 -0.9712 2.00000
433 -0.9495 2.00000
434 -0.9460 2.00000
435 -0.9315 2.00000
436 -0.9213 2.00000
437 -0.9169 2.00000
438 -0.8903 2.00000
439 -0.8833 2.00000
440 -0.8694 2.00000
441 -0.8672 2.00000
442 -0.8603 2.00000
443 -0.8549 2.00000
444 -0.8406 2.00000
445 -0.8264 2.00000
446 -0.8221 2.00000
447 -0.8110 2.00000
448 -0.7928 2.00000
449 -0.7875 2.00000
450 -0.7729 2.00000
451 -0.7622 2.00000
452 -0.7560 2.00000
453 -0.7494 2.00000
454 -0.7383 2.00000
455 -0.7205 2.00000
456 -0.7135 2.00000
457 -0.7019 2.00000
458 -0.6929 2.00000
459 -0.6903 2.00000
460 -0.6838 2.00000
461 -0.6780 2.00000
462 -0.6672 2.00000
463 -0.6594 2.00000
464 -0.6464 2.00000
465 -0.6349 2.00000
466 -0.6301 2.00000
467 -0.6138 2.00000
468 -0.6066 2.00000
469 -0.5885 2.00000
470 -0.5793 2.00000
471 -0.5785 2.00000
472 -0.5705 2.00000
473 -0.5615 2.00000
474 -0.5518 2.00000
475 -0.5326 2.00000
476 -0.5240 2.00000
477 -0.5138 2.00000
478 -0.5090 2.00000
479 -0.4990 2.00000
480 -0.4917 2.00000
481 -0.4851 2.00000
482 -0.4753 2.00000
483 -0.4685 2.00000
484 -0.4483 2.00000
485 -0.4434 2.00000
486 -0.4298 2.00000
487 -0.4271 2.00000
488 -0.4110 2.00000
489 -0.4044 2.00000
490 -0.3983 2.00000
491 -0.3899 2.00000
492 -0.3821 2.00000
493 -0.3794 2.00000
494 -0.3636 2.00000
495 -0.3589 2.00000
496 -0.3449 2.00000
497 -0.3311 2.00000
498 -0.3286 2.00000
499 -0.3204 2.00000
500 -0.3145 2.00000
501 -0.3037 2.00000
502 -0.2929 2.00000
503 -0.2836 2.00000
504 -0.2746 2.00000
505 -0.2579 2.00000
506 -0.2416 2.00000
507 -0.2383 2.00000
508 -0.2318 2.00000
509 -0.2174 2.00000
510 -0.2155 2.00000
511 -0.2054 2.00000
512 -0.1969 2.00000
513 -0.1856 2.00000
514 -0.1802 2.00000
515 -0.1724 2.00000
516 -0.1672 2.00000
517 -0.1557 2.00000
518 -0.1480 2.00000
519 -0.1427 2.00000
520 -0.1322 2.00000
521 -0.1238 2.00000
522 -0.1059 2.00000
523 -0.1045 2.00000
524 -0.0792 2.00000
525 -0.0729 2.00000
526 -0.0578 2.00000
527 -0.0519 2.00000
528 -0.0423 2.00000
529 -0.0344 2.00000
530 -0.0219 2.00000
531 -0.0082 2.00000
532 -0.0028 2.00000
533 0.0030 2.00000
534 0.0245 2.00000
535 0.0317 2.00000
536 0.0503 2.00000
537 0.0527 2.00000
538 0.0671 2.00000
539 0.0793 2.00000
540 0.0855 2.00000
541 0.0910 2.00000
542 0.1057 2.00000
543 0.1189 2.00000
544 0.1435 2.00000
545 0.1523 2.00000
546 0.1701 2.00000
547 0.1806 2.00000
548 0.1848 2.00000
549 0.2093 2.00000
550 0.2201 2.00000
551 0.2407 2.00000
552 0.2431 2.00000
553 0.2596 2.00000
554 0.2811 2.00000
555 0.2839 2.00000
556 0.3217 2.00000
557 0.3284 2.00000
558 0.3635 2.00000
559 0.3939 2.00000
560 0.4164 2.00000
561 0.4370 2.00001
562 0.4489 2.00001
563 0.4723 2.00003
564 0.4903 2.00005
565 0.5042 2.00007
566 0.5162 2.00010
567 0.5497 2.00027
568 0.5878 2.00072
569 0.7002 2.00845
570 0.7033 2.00895
571 0.7538 2.02077
572 0.7974 2.03731
573 0.9082 2.06867
574 0.9648 2.00811
575 0.9788 1.97533
576 1.0097 1.87115
577 3.9739 -0.00000
578 4.7808 -0.00000
579 4.8784 -0.00000
580 4.9421 -0.00000
581 5.0535 -0.00000
582 5.0896 -0.00000
583 5.1740 -0.00000
584 5.3052 -0.00000
585 5.3488 -0.00000
586 5.3754 -0.00000
587 5.4422 -0.00000
588 5.4639 -0.00000
589 5.5354 -0.00000
590 5.5618 -0.00000
591 5.5941 -0.00000
592 5.6326 -0.00000
593 5.7514 -0.00000
594 5.8189 -0.00000
595 5.8728 -0.00000
596 5.8844 -0.00000
597 5.9175 -0.00000
598 5.9664 -0.00000
599 6.0394 -0.00000
600 6.0868 -0.00000
601 6.1076 -0.00000
602 6.1607 -0.00000
603 6.2086 -0.00000
604 6.2695 -0.00000
605 6.2756 -0.00000
606 6.2941 -0.00000
607 6.3662 -0.00000
608 6.4039 -0.00000
609 6.4581 -0.00000
610 6.4984 0.00000
611 6.5304 0.00000
612 6.5950 0.00000
613 6.6468 0.00000
614 6.6948 0.00000
615 6.7839 0.00000
616 6.7992 0.00000
617 6.8343 0.00000
618 6.8874 0.00000
619 6.9279 0.00000
620 6.9525 0.00000
621 6.9944 0.00000
622 7.0031 0.00000
623 7.0453 0.00000
624 7.1123 0.00000
625 7.1178 0.00000
626 7.1453 0.00000
627 7.1949 0.00000
628 7.2141 0.00000
629 7.2456 0.00000
630 7.2588 0.00000
631 7.2895 0.00000
632 7.3267 0.00000
633 7.3511 0.00000
634 7.3886 0.00000
635 7.4394 0.00000
636 7.4666 0.00000
637 7.4758 0.00000
638 7.5026 0.00000
639 7.5495 0.00000
640 7.5643 0.00000
641 7.5920 0.00000
642 7.6077 0.00000
643 7.6354 0.00000
644 7.6633 0.00000
645 7.7104 0.00000
646 7.7355 0.00000
647 7.7598 0.00000
648 7.7752 0.00000
649 7.7916 0.00000
650 7.8198 0.00000
651 7.8541 0.00000
652 7.8826 0.00000
653 7.8889 0.00000
654 7.9139 0.00000
655 7.9377 0.00000
656 7.9773 0.00000
657 7.9863 0.00000
658 7.9967 0.00000
659 8.0434 0.00000
660 8.0878 0.00000
661 8.1097 0.00000
662 8.1209 0.00000
663 8.1440 0.00000
664 8.1628 0.00000
665 8.1776 0.00000
666 8.1969 0.00000
667 8.2033 0.00000
668 8.2279 0.00000
669 8.2447 0.00000
670 8.2567 0.00000
671 8.2791 0.00000
672 8.3076 0.00000
673 8.3207 0.00000
674 8.3282 0.00000
675 8.3387 0.00000
676 8.3626 0.00000
677 8.3869 0.00000
678 8.4017 0.00000
679 8.4148 0.00000
680 8.4600 0.00000
681 8.4843 0.00000
682 8.4991 0.00000
683 8.5085 0.00000
684 8.5189 0.00000
685 8.5491 0.00000
686 8.5562 0.00000
687 8.5859 0.00000
688 8.6106 0.00000
689 8.6245 0.00000
690 8.6387 0.00000
691 8.6548 0.00000
692 8.6663 0.00000
693 8.7025 0.00000
694 8.7171 0.00000
695 8.7428 0.00000
696 8.7620 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.919 26.401 -0.001 -0.004 -0.002 -0.002 -0.008 -0.003
26.401 36.845 -0.001 -0.006 -0.002 -0.002 -0.011 -0.005
-0.001 -0.001 4.219 -0.000 0.000 7.868 -0.000 0.000
-0.004 -0.006 -0.000 4.219 -0.000 -0.000 7.869 -0.001
-0.002 -0.002 0.000 -0.000 4.220 0.000 -0.001 7.869
-0.002 -0.002 7.868 -0.000 0.000 14.683 -0.001 0.001
-0.008 -0.011 -0.000 7.869 -0.001 -0.001 14.685 -0.001
-0.003 -0.005 0.000 -0.001 7.869 0.001 -0.001 14.685
total augmentation occupancy for first ion, spin component: 1
7.516 -3.634 0.497 0.468 0.881 -0.196 -0.182 -0.338
-3.634 1.968 -0.276 -0.266 -0.510 0.109 0.099 0.188
0.497 -0.276 4.347 -0.016 -0.540 -1.335 0.014 0.194
0.468 -0.266 -0.016 3.034 -0.495 0.014 -0.880 0.174
0.881 -0.510 -0.540 -0.495 3.824 0.194 0.174 -1.149
-0.196 0.109 -1.335 0.014 0.194 0.434 -0.005 -0.070
-0.182 0.099 0.014 -0.880 0.174 -0.005 0.271 -0.062
-0.338 0.188 0.194 0.174 -1.149 -0.070 -0.062 0.366
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -14589.81062-14194.89320-14797.51920 240.60342 229.83702 82.39929
Hartree 8090.08015 8408.39207 7991.18917 64.41346 102.32271 19.12261
E(xc) -5169.86409 -5168.28935 -5162.67144 1.02963 -0.04450 -0.23081
Local -10247.96982-10949.95469 -9826.08717 -280.27027 -312.12291 -94.96017
n-local -1068.94868 -1096.72792 -1155.71828 3.61437 2.42159 2.32101
augment 541.33732 543.20209 536.24644 -1.08449 -0.75057 -0.38970
Kinetic 20550.74135 20545.01876 20401.77547 -27.65759 -27.64623 -14.57529
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -465.7883898 -484.6062393 -584.1390123 0.6485250 -5.9828809 -6.3130510
in kB -233.6449406 -243.0841954 -293.0110063 0.3253078 -3.0010835 -3.1667007
external PRESSURE = -256.5800474 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.217E+02 -.125E+02 0.168E+02 -.193E+02 0.141E+02 -.147E+02 -.369E+01 -.280E+01 -.206E+01 -.341E-02 0.126E-02 -.144E-03
-.267E+01 -.254E+02 -.202E+01 0.317E+01 0.238E+02 0.357E+01 -.964E+00 0.205E+01 -.170E+01 -.544E-03 0.122E-02 -.461E-04
0.274E+02 0.900E+01 0.213E+02 -.269E+02 -.719E+01 -.187E+02 -.510E+00 -.327E+01 -.279E+01 -.286E-02 0.276E-02 0.838E-03
-.118E+02 -.101E+02 -.575E+01 0.925E+01 0.801E+01 0.708E+01 0.388E+01 0.262E+01 -.161E+01 -.245E-02 0.203E-02 0.104E-02
0.217E+02 -.621E+01 0.123E+02 -.256E+02 0.504E+01 -.177E+02 0.337E+01 0.791E-01 0.473E+01 -.256E-02 0.343E-02 -.120E-03
0.149E+02 -.260E+02 0.263E+02 -.171E+02 0.300E+02 -.325E+02 0.977E+00 -.368E+01 0.557E+01 -.538E-02 -.320E-03 0.271E-03
-.262E+01 0.254E+02 0.204E+02 0.125E+01 -.242E+02 -.167E+02 0.177E+01 -.265E+01 -.338E+01 -.188E-02 0.336E-02 -.418E-03
-.220E+02 0.120E+02 0.152E+00 0.184E+02 -.208E+02 0.208E+01 0.433E+01 0.891E+01 -.292E+01 -.285E-02 0.473E-02 -.222E-02
-.222E+02 0.188E+02 -.152E+02 0.206E+02 -.185E+02 0.113E+02 0.198E+01 -.135E+01 0.445E+01 -.148E-02 0.889E-03 -.213E-02
0.409E+02 0.124E+02 -.296E+02 -.429E+02 -.101E+02 0.347E+02 0.926E+00 -.208E+01 -.463E+01 -.216E-02 0.927E-03 0.146E-02
0.362E+02 -.747E+01 0.800E+00 -.352E+02 0.764E+01 0.127E+00 -.110E+01 -.545E+00 -.506E+00 -.254E-02 -.225E-02 -.136E-02
-.876E+01 0.131E+02 -.251E+02 0.639E+01 -.136E+02 0.228E+02 0.464E+01 0.132E+01 0.327E+01 -.150E-02 -.178E-02 -.918E-03
-.580E+02 0.179E+02 0.155E+02 0.628E+02 -.171E+02 -.172E+02 -.455E+01 -.108E+01 0.229E+01 -.259E-02 -.118E-02 0.111E-02
0.259E+02 0.245E+02 -.558E+00 -.244E+02 -.268E+02 -.149E+00 -.252E+01 0.242E+01 0.113E+01 -.259E-02 0.381E-02 -.963E-03
0.154E+02 0.326E+01 0.350E+01 -.148E+02 -.326E+01 -.309E+01 -.131E+00 0.582E-01 -.642E+00 -.156E-02 -.418E-02 0.138E-02
0.605E+01 0.155E+02 -.774E+01 -.651E+01 -.160E+02 0.738E+01 0.233E+01 0.104E+01 0.420E+00 -.146E-02 -.224E-02 0.764E-03
-.132E+02 -.319E+02 0.791E+01 0.223E+02 0.323E+02 -.108E+02 -.115E+02 0.480E-01 0.408E+01 -.223E-02 -.237E-02 -.114E-02
-.878E+01 -.282E+01 -.186E+02 0.342E+01 0.697E+01 0.245E+02 0.487E+01 -.314E+01 -.526E+01 -.162E-03 -.202E-02 -.308E-03
-.128E+02 0.629E+01 -.959E+01 0.111E+02 -.434E+01 0.793E+01 0.347E+01 -.241E+01 0.121E+01 -.293E-02 -.905E-03 -.801E-03
0.421E+02 -.539E+01 -.299E+02 -.404E+02 0.383E+01 0.248E+02 -.256E+01 0.280E+01 0.601E+01 0.172E-04 -.189E-03 -.135E-02
-.261E+02 -.318E+02 0.243E+02 0.350E+02 0.317E+02 -.241E+02 -.102E+02 0.946E+00 0.201E+00 -.180E-02 -.288E-02 0.105E-02
0.492E+01 -.584E+00 -.223E+02 -.907E+01 0.463E+01 0.275E+02 0.369E+01 -.276E+01 -.449E+01 -.878E-04 -.402E-02 0.416E-03
0.170E+01 -.160E+02 0.156E+02 -.314E+01 0.183E+02 -.150E+02 0.222E+01 -.295E+01 -.117E+01 -.233E-02 0.790E-03 0.773E-03
0.267E+02 -.262E+02 -.235E+02 -.251E+02 0.217E+02 0.201E+02 -.248E+01 0.786E+01 0.380E+01 -.155E-02 -.337E-02 -.396E-03
0.564E+01 -.270E+02 0.276E+02 -.327E+01 0.270E+02 -.244E+02 -.382E+01 -.109E+00 -.322E+01 0.307E-02 -.471E-03 0.570E-02
-.228E+02 -.259E+02 0.906E+01 0.232E+02 0.232E+02 -.765E+01 -.263E+00 0.428E+01 -.137E+01 0.262E-02 0.324E-03 -.157E-02
-.217E+01 0.233E+02 0.101E+02 0.302E+00 -.210E+02 -.103E+02 0.185E+01 -.446E+01 0.389E-01 0.402E-03 0.245E-02 0.746E-03
-.981E+01 0.566E+00 0.171E+02 0.906E+01 -.183E+01 -.139E+02 0.147E+01 0.177E+01 -.385E+01 0.274E-02 0.295E-03 0.678E-03
0.235E+02 -.147E+02 0.623E+01 -.192E+02 0.161E+02 -.457E+01 -.561E+01 -.236E+01 -.185E+01 0.990E-03 0.921E-03 -.153E-02
0.886E+01 -.194E+02 0.319E+02 -.112E+02 0.235E+02 -.377E+02 0.210E+01 -.343E+01 0.517E+01 0.472E-02 -.215E-02 0.374E-02
0.119E+02 0.225E+02 0.367E+01 -.132E+02 -.201E+02 -.329E+01 0.120E+01 -.346E+01 -.245E+00 -.273E-02 0.320E-02 -.632E-03
-.329E+01 0.388E+02 -.491E+01 0.945E+00 -.465E+02 0.606E+01 0.304E+01 0.796E+01 -.223E+01 0.236E-02 0.584E-02 -.140E-02
-.322E+02 0.305E+02 -.196E+02 0.316E+02 -.278E+02 0.165E+02 0.151E+01 -.522E+01 0.367E+01 0.732E-05 0.235E-02 -.112E-02
0.442E+02 0.128E+02 -.336E+01 -.394E+02 -.131E+02 0.149E+01 -.678E+01 0.692E+00 0.133E+01 0.315E-02 0.420E-03 0.379E-03
0.224E+01 0.106E+02 -.144E+02 0.288E+01 -.141E+02 0.219E+02 -.463E+01 0.254E+01 -.667E+01 0.112E-02 -.218E-03 -.178E-02
0.205E+02 0.145E+02 0.137E+02 -.289E+02 -.172E+02 -.160E+02 0.103E+02 0.277E+01 0.299E+01 0.181E-02 0.175E-03 -.133E-02
-.174E+02 0.247E+02 -.204E+02 0.181E+02 -.237E+02 0.170E+02 -.226E+00 -.176E+01 0.402E+01 0.980E-04 0.414E-03 0.112E-02
0.116E+02 0.188E+01 -.517E+01 -.105E+02 -.508E+01 0.559E+01 -.292E+01 0.418E+01 -.328E+00 0.208E-02 0.375E-02 -.141E-03
0.448E+01 0.139E+01 0.358E+01 -.498E+01 -.822E+00 -.287E+01 0.141E+01 -.113E+01 -.109E+01 -.368E-03 -.228E-02 0.213E-02
0.380E+01 0.183E+02 -.291E+01 -.335E+01 -.186E+02 0.227E+01 0.714E+00 0.607E+00 0.580E+00 0.818E-03 0.935E-04 0.539E-03
0.993E+01 -.248E+02 0.156E+01 -.750E+01 0.237E+02 -.113E+01 -.477E+01 0.162E+01 -.779E+00 0.138E-02 -.252E-02 0.618E-03
-.161E+02 0.292E-02 0.449E+00 0.153E+02 -.177E+01 0.339E+00 0.833E+00 0.294E+01 -.506E+00 0.211E-02 -.616E-03 -.107E-02
-.261E+02 0.493E+01 0.178E+01 0.245E+02 -.333E+01 -.171E+01 0.332E+01 -.245E+01 -.242E-01 0.190E-02 -.212E-02 0.556E-03
0.337E+02 -.164E+02 -.205E+02 -.316E+02 0.144E+02 0.176E+02 -.319E+01 0.344E+01 0.341E+01 0.234E-02 -.274E-03 -.128E-02
0.852E+01 -.159E+02 -.653E+01 -.684E+01 0.163E+02 0.563E+01 -.389E+01 -.292E+00 0.925E+00 0.179E-02 -.163E-02 0.483E-03
-.915E+01 -.582E+01 0.742E+01 0.111E+02 0.383E+01 -.581E+01 -.325E+01 0.280E+01 -.227E+01 0.653E-03 -.251E-02 0.124E-02
-.365E+02 -.910E+01 0.264E+01 0.339E+02 0.107E+02 -.248E+01 0.485E+01 -.288E+01 -.367E+00 -.559E-05 -.972E-03 -.120E-02
0.195E+02 -.351E+02 -.263E+00 -.181E+02 0.323E+02 0.784E+00 -.208E+01 0.508E+01 -.473E+00 0.154E-02 -.410E-02 0.925E-04
0.684E+01 0.941E+01 0.253E+02 -.501E+01 -.698E+01 -.225E+02 -.287E+01 -.502E+01 -.334E+01 0.203E-02 -.128E-03 0.765E-03
-.380E+02 -.680E+01 0.178E+01 0.450E+02 0.460E+01 0.974E+00 -.695E+01 0.209E+01 -.379E+01 -.212E-02 0.253E-02 -.653E-03
0.176E+02 -.168E+02 -.931E-01 -.179E+02 0.178E+02 -.709E-01 -.123E+00 -.107E+01 0.409E+00 0.240E-02 0.134E-02 0.177E-02
-.273E+02 0.132E+01 0.303E+01 0.245E+02 -.382E+01 -.260E+01 0.394E+01 0.276E+01 -.706E+00 -.561E-03 0.201E-02 0.156E-02
0.234E+02 0.130E+02 -.114E+01 -.197E+02 -.106E+02 0.249E+01 -.570E+01 -.401E+01 -.988E+00 0.175E-02 0.212E-02 -.187E-02
0.152E+02 -.654E+02 0.300E+02 -.159E+02 0.662E+02 -.340E+02 0.468E+00 0.215E+01 0.345E+01 -.279E-02 -.176E-02 -.348E-02
-.141E+01 0.284E+02 -.258E+01 -.110E+01 -.261E+02 0.209E+01 0.268E+01 -.368E+01 0.704E+00 0.458E-02 0.299E-02 -.750E-03
-.345E+02 0.568E+02 0.608E-01 0.302E+02 -.627E+02 0.117E+01 0.553E+01 0.486E+01 -.197E+01 0.113E-02 0.860E-03 -.686E-03
-.193E+02 0.211E+02 -.298E+02 0.190E+02 -.192E+02 0.263E+02 0.482E+00 -.256E+01 0.437E+01 0.209E-02 0.137E-02 -.882E-04
0.103E+02 -.460E+01 0.816E+00 -.722E+01 0.345E+00 -.145E+01 -.478E+01 0.551E+01 0.552E-01 -.615E-03 0.206E-03 0.108E-02
0.603E+01 0.326E+01 0.244E+01 -.612E+01 -.179E+01 -.209E+01 0.120E+01 -.224E+01 -.292E+00 0.162E-02 0.318E-03 -.833E-03
-.627E+01 0.159E+02 0.126E+02 0.546E+01 -.174E+02 -.117E+02 0.203E+01 0.186E+01 -.903E+00 -.244E-03 -.195E-02 -.263E-03
-.257E+02 0.231E+02 -.279E+02 0.258E+02 -.218E+02 0.242E+02 0.336E+00 -.255E+01 0.425E+01 0.311E-02 -.351E-03 -.393E-05
0.109E+02 -.472E+01 0.302E+01 -.101E+02 0.526E+00 -.302E+01 -.185E+01 0.524E+01 0.117E+00 0.212E-03 0.214E-02 -.124E-02
0.180E+02 -.564E+01 -.971E+01 -.167E+02 0.588E+01 0.965E+01 -.729E+00 -.706E+00 0.118E+00 0.153E-02 -.213E-02 0.674E-03
0.260E+01 0.322E+02 -.153E+01 -.280E+01 -.306E+02 0.286E+01 0.142E+01 -.190E+01 -.190E+01 0.964E-03 -.249E-02 -.254E-03
-.891E+01 -.177E+02 0.735E+01 0.207E+02 0.183E+02 -.962E+01 -.147E+02 -.980E+00 0.388E+01 0.269E-02 -.153E-02 0.371E-03
-.123E+02 -.538E+01 0.225E+02 0.124E+02 0.457E+01 -.209E+02 -.143E+01 0.197E+01 -.246E+01 -.231E-02 -.249E-02 -.331E-03
-.337E+02 -.105E+02 0.136E+01 0.314E+02 0.106E+02 -.236E+01 0.378E+01 -.488E-01 0.113E+01 0.890E-03 -.151E-02 0.874E-03
0.177E+02 -.979E+01 -.111E+02 -.163E+02 0.101E+02 0.101E+02 -.824E+00 0.134E+00 0.130E+01 -.186E-02 -.511E-04 -.508E-03
0.809E+01 -.851E+01 -.130E+01 -.653E+01 0.104E+02 0.164E+01 -.303E+01 -.207E+01 -.385E+00 0.298E-03 -.202E-02 -.511E-03
-.181E+01 -.133E+02 -.336E+01 -.296E+01 0.159E+02 0.120E+02 0.386E+01 -.172E+01 -.853E+01 -.199E-02 -.969E-03 0.219E-02
-.211E+02 -.276E+02 -.135E+02 0.194E+02 0.288E+02 0.121E+02 0.307E+01 -.998E+00 0.177E+01 0.159E-02 -.387E-03 -.144E-02
0.504E+02 -.195E+02 0.386E+01 -.469E+02 0.168E+02 -.563E+01 -.427E+01 0.552E+01 0.120E+01 0.849E-03 0.123E-02 0.490E-02
0.741E+01 -.521E+02 -.564E+02 -.670E+01 0.672E+02 0.741E+02 -.801E+00 -.161E+02 -.194E+02 -.450E-02 0.848E-03 0.188E-03
0.259E+02 0.266E+01 0.451E+02 -.305E+02 -.231E+02 -.626E+02 0.511E+01 0.228E+02 0.192E+02 -.170E-02 0.163E-02 0.147E-02
0.435E+01 -.422E+02 0.750E+02 0.124E+01 0.617E+02 -.908E+02 -.652E+01 -.205E+02 0.179E+02 -.456E-02 0.461E-02 -.674E-03
0.263E+02 0.333E+02 -.944E+02 -.295E+02 -.470E+02 0.114E+03 0.350E+01 0.145E+02 -.224E+02 -.440E-02 0.299E-02 0.183E-02
0.425E+02 0.143E+02 0.648E+02 -.602E+02 -.160E+02 -.819E+02 0.187E+02 0.153E+01 0.196E+02 -.219E-02 0.408E-02 0.120E-02
0.536E+02 0.249E+02 -.854E+02 -.735E+02 -.344E+02 0.102E+03 0.214E+02 0.104E+02 -.183E+02 -.527E-02 0.402E-02 0.268E-02
-.538E+00 -.764E+02 -.558E+02 0.148E+02 0.901E+02 0.686E+02 -.155E+02 -.145E+02 -.130E+02 -.282E-02 0.370E-02 -.149E-03
0.870E-01 -.857E+02 -.297E+02 0.128E+02 0.966E+02 0.456E+02 -.141E+02 -.115E+02 -.175E+02 -.373E-02 0.364E-02 0.159E-03
0.154E+02 -.329E+02 0.470E+02 -.230E+02 0.482E+02 -.629E+02 0.782E+01 -.151E+02 0.187E+02 -.402E-02 0.597E-02 -.140E-03
0.286E+01 0.694E+02 -.550E+02 0.202E+00 -.866E+02 0.736E+02 -.345E+01 0.191E+02 -.209E+02 -.536E-02 0.815E-02 -.301E-02
0.443E+02 0.254E+02 0.346E+02 -.551E+02 -.411E+02 -.481E+02 0.118E+02 0.180E+02 0.154E+02 -.480E-02 0.626E-02 -.126E-02
0.345E+02 0.157E+02 -.528E+02 -.509E+02 -.173E+02 0.701E+02 0.175E+02 0.236E+01 -.195E+02 -.355E-02 0.708E-02 -.178E-02
-.144E+02 -.153E+02 -.454E+02 0.302E+02 0.114E+02 0.655E+02 -.177E+02 0.405E+01 -.209E+02 -.590E-02 -.128E-02 0.215E-02
-.385E+02 -.359E+02 0.525E+02 0.570E+02 0.344E+02 -.640E+02 -.178E+02 0.231E+01 0.144E+02 -.794E-02 0.787E-05 -.239E-02
-.174E+02 -.129E+01 -.348E+02 0.277E+02 0.185E+02 0.506E+02 -.109E+02 -.176E+02 -.184E+02 -.415E-02 0.295E-02 -.848E-03
-.191E+00 0.600E+02 0.302E+02 0.915E+01 -.717E+02 -.488E+02 -.103E+02 0.126E+02 0.203E+02 -.244E-02 0.563E-03 -.147E-03
0.492E+02 -.164E+02 0.549E+02 -.643E+02 0.278E+02 -.746E+02 0.166E+02 -.122E+02 0.218E+02 -.264E-02 -.186E-02 -.277E-02
0.424E+02 0.309E+02 -.487E+02 -.592E+02 -.391E+02 0.625E+02 0.184E+02 0.826E+01 -.165E+02 -.205E-02 -.437E-02 0.617E-03
0.787E+01 -.377E+02 0.509E+02 -.215E+02 0.563E+02 -.590E+02 0.148E+02 -.204E+02 0.834E+01 -.111E-03 -.241E-02 -.333E-02
0.579E+02 0.688E+02 -.690E+02 -.775E+02 -.908E+02 0.771E+02 0.197E+02 0.241E+02 -.902E+01 -.429E-02 -.315E-02 -.127E-02
-.758E+02 0.858E+02 0.517E+02 0.956E+02 -.106E+03 -.629E+02 -.213E+02 0.222E+02 0.120E+02 -.348E-02 0.328E-03 0.178E-02
-.446E+02 0.205E+02 -.374E+02 0.540E+02 -.614E+01 0.555E+02 -.103E+02 -.159E+02 -.198E+02 -.320E-02 0.154E-02 0.139E-02
0.443E+01 0.756E+02 0.576E+02 0.485E+01 -.878E+02 -.779E+02 -.104E+02 0.130E+02 0.226E+02 -.375E-02 0.148E-02 0.114E-03
0.237E+02 0.284E+01 0.601E+02 -.379E+02 0.776E+01 -.807E+02 0.154E+02 -.111E+02 0.234E+02 -.374E-02 -.538E-02 0.227E-02
0.470E+02 0.206E+02 -.555E+02 -.624E+02 -.304E+02 0.747E+02 0.168E+02 0.101E+02 -.218E+02 -.111E-02 -.439E-02 0.794E-04
0.310E+02 -.233E+02 0.500E+02 -.485E+02 0.409E+02 -.591E+02 0.189E+02 -.199E+02 0.103E+02 -.180E-02 -.502E-02 0.297E-02
0.277E+02 0.661E+02 -.559E+02 -.449E+02 -.863E+02 0.646E+02 0.187E+02 0.221E+02 -.917E+01 -.266E-02 -.428E-02 0.190E-02
-.186E+02 -.121E+01 -.338E+02 0.369E+02 0.168E+02 0.407E+02 -.197E+02 -.178E+02 -.797E+01 -.245E-02 0.245E-02 -.301E-02
-.303E+02 0.814E+02 0.624E+02 0.468E+02 -.100E+03 -.761E+02 -.184E+02 0.202E+02 0.142E+02 -.164E-02 0.394E-02 -.324E-02
-.337E+02 -.542E+02 -.424E+02 0.522E+02 0.646E+02 0.614E+02 -.209E+02 -.116E+02 -.206E+02 -.264E-02 -.379E-02 -.347E-02
-.326E+02 0.336E+02 0.429E+02 0.464E+02 -.473E+02 -.622E+02 -.146E+02 0.143E+02 0.209E+02 0.938E-03 -.125E-02 -.267E-02
0.770E+01 -.246E+02 0.445E+02 -.138E+02 0.318E+02 -.618E+02 0.725E+01 -.795E+01 0.194E+02 -.604E-02 -.296E-02 -.227E-02
0.106E+02 0.301E+02 -.456E+02 -.109E+02 -.471E+02 0.548E+02 -.212E-01 0.164E+02 -.112E+02 0.239E-03 0.119E-02 -.377E-03
0.571E+02 -.411E+02 0.655E+02 -.763E+02 0.582E+02 -.813E+02 0.213E+02 -.179E+02 0.158E+02 0.485E-03 -.224E-02 -.252E-03
0.466E+02 0.152E+02 -.491E+02 -.640E+02 -.300E+02 0.597E+02 0.191E+02 0.168E+02 -.119E+02 -.320E-02 -.429E-03 -.146E-02
-.571E+02 0.315E+02 0.670E+02 0.764E+02 -.487E+02 -.780E+02 -.206E+02 0.189E+02 0.120E+02 -.351E-02 -.504E-02 0.121E-02
-.515E+02 -.271E+02 -.521E+02 0.701E+02 0.322E+02 0.726E+02 -.213E+02 -.723E+01 -.208E+02 -.172E-02 -.675E-02 0.225E-02
-.419E+02 0.472E+02 0.442E+02 0.568E+02 -.669E+02 -.630E+02 -.148E+02 0.183E+02 0.210E+02 -.569E-03 -.635E-02 0.181E-02
0.381E+02 -.408E+02 0.342E+02 -.539E+02 0.460E+02 -.460E+02 0.173E+02 -.598E+01 0.139E+02 -.253E-02 -.375E-03 0.392E-03
-.302E+02 0.296E+01 -.205E+02 0.417E+02 -.199E+02 0.244E+02 -.123E+02 0.159E+02 -.559E+01 -.247E-02 -.677E-02 0.857E-03
0.310E+02 -.580E+02 0.586E+02 -.528E+02 0.722E+02 -.713E+02 0.229E+02 -.155E+02 0.136E+02 -.175E-02 -.138E-02 0.196E-03
0.398E+02 0.240E+02 -.650E+02 -.573E+02 -.391E+02 0.790E+02 0.194E+02 0.168E+02 -.155E+02 -.320E-02 -.228E-02 0.193E-02
-.231E+02 0.363E+02 0.391E+02 0.372E+02 -.561E+02 -.444E+02 -.150E+02 0.214E+02 0.544E+01 -.338E-02 -.359E-02 0.501E-03
0.506E+01 -.613E+02 -.606E+02 -.118E+02 0.788E+02 0.785E+02 0.736E+01 -.191E+02 -.194E+02 0.346E-02 -.216E-02 0.416E-02
0.213E+02 0.238E+02 0.429E+02 -.362E+02 -.438E+02 -.519E+02 0.170E+02 0.212E+02 0.103E+02 0.449E-02 -.668E-03 -.297E-03
-.386E+02 -.395E+02 0.710E+02 0.551E+02 0.574E+02 -.812E+02 -.187E+02 -.196E+02 0.113E+02 0.215E-02 0.423E-02 0.413E-02
-.206E+02 0.399E+02 -.657E+02 0.298E+02 -.561E+02 0.831E+02 -.999E+01 0.183E+02 -.186E+02 0.514E-02 0.563E-03 -.371E-04
0.329E+02 -.873E+01 0.561E+02 -.507E+02 0.752E+01 -.736E+02 0.191E+02 0.129E+01 0.202E+02 0.401E-02 0.119E-02 0.278E-02
0.257E+02 -.129E+02 -.657E+02 -.397E+02 0.209E+02 0.857E+02 0.154E+02 -.871E+01 -.220E+02 0.221E-02 0.167E-02 0.871E-03
-.537E+02 -.791E+01 -.777E+02 0.731E+02 0.339E+01 0.978E+02 -.202E+02 0.470E+01 -.223E+02 0.371E-02 0.757E-03 -.382E-02
-.417E+02 -.171E+02 0.330E+02 0.640E+02 0.135E+02 -.467E+02 -.226E+02 0.449E+01 0.162E+02 0.222E-02 0.603E-03 -.110E-02
0.576E+00 -.587E+02 -.638E+02 -.587E+01 0.779E+02 0.785E+02 0.609E+01 -.204E+02 -.164E+02 -.680E-03 0.152E-02 -.323E-02
-.279E+02 -.485E+02 0.443E+02 0.408E+02 0.694E+02 -.554E+02 -.147E+02 -.223E+02 0.127E+02 -.203E-03 0.307E-02 -.131E-02
0.245E+00 0.738E+02 -.650E+02 0.360E+01 -.930E+02 0.830E+02 -.429E+01 0.212E+02 -.199E+02 0.480E-02 0.795E-02 0.384E-03
0.289E+02 0.684E+02 0.383E+02 -.395E+02 -.866E+02 -.524E+02 0.116E+02 0.205E+02 0.159E+02 0.521E-02 0.583E-02 -.382E-02
0.256E+02 -.431E+01 -.439E+02 -.370E+02 0.172E+02 0.601E+02 0.119E+02 -.137E+02 -.183E+02 -.251E-02 0.844E-02 -.273E-02
-.292E+02 0.920E+01 -.231E+02 0.428E+02 -.218E+02 0.409E+02 -.147E+02 0.134E+02 -.192E+02 0.518E-02 -.390E-02 0.784E-02
-.419E+02 -.653E+02 0.571E+02 0.560E+02 0.765E+02 -.666E+02 -.122E+02 -.111E+02 0.122E+02 -.596E-02 0.157E-02 0.590E-02
0.122E+02 -.190E+00 -.107E+02 -.223E+02 0.193E+02 0.141E+02 0.112E+02 -.192E+02 -.515E+01 -.825E-03 0.421E-02 -.122E-02
-.913E+01 0.494E+02 0.647E+02 0.186E+02 -.593E+02 -.836E+02 -.103E+02 0.103E+02 0.214E+02 0.409E-02 0.646E-03 -.603E-04
0.201E+02 -.328E+02 0.284E+02 -.301E+02 0.520E+02 -.455E+02 0.998E+01 -.187E+02 0.193E+02 0.266E-03 0.905E-03 -.255E-02
0.433E+02 0.558E+02 -.421E+02 -.616E+02 -.681E+02 0.600E+02 0.206E+02 0.133E+02 -.198E+02 0.362E-02 -.108E-02 -.133E-02
0.399E+02 -.230E+02 0.476E+02 -.572E+02 0.426E+02 -.539E+02 0.186E+02 -.219E+02 0.715E+01 0.259E-02 0.638E-03 -.238E-02
-.263E+02 0.175E+02 -.458E+02 0.460E+02 -.120E+02 0.600E+02 -.207E+02 -.652E+01 -.165E+02 0.334E-02 0.118E-02 0.936E-03
-.329E+02 0.623E+02 0.468E+02 0.516E+02 -.748E+02 -.622E+02 -.199E+02 0.133E+02 0.159E+02 -.236E-03 0.150E-02 0.162E-02
0.544E+02 0.140E+02 -.247E+02 -.698E+02 0.474E+01 0.326E+02 0.173E+02 -.196E+02 -.924E+01 -.328E-02 0.289E-02 0.133E-02
-.186E+02 0.538E+02 0.430E+02 0.292E+02 -.657E+02 -.608E+02 -.116E+02 0.125E+02 0.201E+02 0.279E-02 0.380E-02 -.721E-04
0.118E+02 -.202E+02 0.514E+02 -.173E+02 0.381E+02 -.705E+02 0.603E+01 -.188E+02 0.218E+02 -.253E-03 -.236E-02 0.292E-02
0.191E+02 0.338E+02 -.468E+02 -.325E+02 -.462E+02 0.661E+02 0.149E+02 0.134E+02 -.218E+02 0.938E-03 -.920E-03 0.927E-03
0.251E+02 -.254E+02 0.451E+02 -.421E+02 0.433E+02 -.536E+02 0.187E+02 -.202E+02 0.938E+01 0.179E-02 -.275E-02 0.146E-02
0.199E+02 0.640E+02 -.359E+02 -.366E+02 -.844E+02 0.429E+02 0.184E+02 0.227E+02 -.752E+01 -.105E-02 0.868E-04 0.216E-02
-.523E+02 0.156E+02 -.711E+02 0.713E+02 -.599E+01 0.846E+02 -.203E+02 -.111E+02 -.154E+02 0.191E-02 0.445E-02 -.441E-03
-.372E+02 0.776E+02 0.582E+02 0.557E+02 -.919E+02 -.747E+02 -.204E+02 0.153E+02 0.171E+02 -.197E-02 0.656E-02 -.108E-02
-.354E+02 -.276E+02 -.758E+02 0.482E+02 0.388E+02 0.100E+03 -.141E+02 -.118E+02 -.269E+02 0.298E-02 -.133E-02 -.222E-02
-.173E+02 0.397E+02 0.470E+02 0.278E+02 -.574E+02 -.659E+02 -.111E+02 0.177E+02 0.217E+02 0.295E-02 -.577E-03 -.285E-02
0.409E+01 -.322E+02 0.529E+02 -.117E+02 0.432E+02 -.707E+02 0.877E+01 -.120E+02 0.199E+02 0.291E-02 -.578E-02 0.230E-02
-.168E+02 0.102E+02 -.506E+02 0.213E+02 -.312E+02 0.650E+02 -.532E+01 0.219E+02 -.166E+02 0.370E-02 0.760E-05 -.271E-02
0.371E+02 -.598E+02 0.505E+02 -.569E+02 0.767E+02 -.646E+02 0.215E+02 -.180E+02 0.147E+02 0.281E-02 -.235E-02 0.542E-03
0.204E+02 0.101E+02 -.537E+02 -.373E+02 -.210E+02 0.669E+02 0.185E+02 0.125E+02 -.150E+02 0.384E-02 -.113E-02 -.211E-02
-.360E+02 -.572E+02 -.490E+02 0.557E+02 0.771E+02 0.561E+02 -.204E+02 -.221E+02 -.821E+01 0.329E-02 -.157E-02 -.134E-02
-.867E+01 0.245E+02 0.442E+02 0.227E+02 -.417E+02 -.488E+02 -.145E+02 0.192E+02 0.496E+01 0.201E-02 -.252E-02 0.623E-03
-.248E+02 -.443E+02 -.565E+02 0.360E+02 0.568E+02 0.777E+02 -.125E+02 -.137E+02 -.236E+02 0.160E-02 -.447E-02 0.252E-02
-.201E+02 0.242E+02 0.424E+02 0.247E+02 -.462E+02 -.597E+02 -.458E+01 0.217E+02 0.202E+02 0.127E-02 -.620E-02 0.193E-02
0.873E+01 -.466E+02 0.514E+02 -.173E+02 0.576E+02 -.691E+02 0.989E+01 -.120E+02 0.200E+02 0.194E-02 -.116E-02 -.462E-03
-.445E+02 -.140E+02 -.189E+02 0.589E+02 -.183E+01 0.269E+02 -.158E+02 0.164E+02 -.898E+01 0.410E-02 -.682E-02 0.279E-02
0.403E+02 -.596E+02 0.451E+02 -.607E+02 0.691E+02 -.609E+02 0.219E+02 -.106E+02 0.175E+02 0.293E-02 -.294E-02 -.227E-02
0.876E+01 -.182E+02 -.559E+02 -.246E+02 0.127E+02 0.719E+02 0.176E+02 0.636E+01 -.182E+02 0.422E-03 -.624E-02 -.590E-03
-.350E+02 -.589E+02 -.315E+02 0.549E+02 0.789E+02 0.366E+02 -.204E+02 -.221E+02 -.631E+01 0.179E-02 -.473E-02 0.265E-02
-.567E+01 0.128E+02 0.438E+02 0.205E+02 -.280E+02 -.491E+02 -.158E+02 0.170E+02 0.586E+01 0.130E-02 -.459E-02 0.558E-03
-.446E+01 -.325E+02 -.653E+02 0.148E+01 0.463E+02 0.851E+02 0.308E+01 -.156E+02 -.216E+02 0.162E-02 -.949E-03 0.270E-02
-.489E+02 0.203E+02 0.261E+02 0.634E+02 -.340E+02 -.417E+02 -.164E+02 0.152E+02 0.176E+02 -.310E-02 0.339E-02 0.202E-02
-.438E+02 -.583E+02 0.761E+02 0.576E+02 0.805E+02 -.906E+02 -.152E+02 -.224E+02 0.159E+02 0.302E-02 0.253E-02 0.191E-02
0.117E+02 0.485E+02 -.479E+02 -.235E+02 -.632E+02 0.645E+02 0.125E+02 0.153E+02 -.186E+02 0.495E-04 0.220E-02 0.120E-02
0.337E+02 -.230E+02 0.508E+02 -.539E+02 0.337E+02 -.617E+02 0.217E+02 -.123E+02 0.127E+02 -.215E-02 0.384E-02 0.210E-02
0.367E+02 0.434E+02 -.609E+02 -.564E+02 -.588E+02 0.736E+02 0.210E+02 0.171E+02 -.139E+02 0.191E-02 0.166E-02 0.264E-02
-.666E+02 -.220E+02 -.658E+02 0.886E+02 0.300E+02 0.812E+02 -.238E+02 -.873E+01 -.167E+02 -.379E-03 0.487E-02 -.204E-02
-.426E+02 -.214E+02 0.407E+02 0.591E+02 0.243E+02 -.565E+02 -.176E+02 -.297E+01 0.180E+02 0.309E-02 0.149E-02 -.262E-02
-.117E+02 -.527E+02 -.613E+02 0.116E+02 0.689E+02 0.777E+02 0.337E+00 -.175E+02 -.187E+02 0.396E-02 0.228E-02 -.238E-02
-.242E+02 -.136E+02 0.316E+02 0.339E+02 0.347E+02 -.418E+02 -.110E+02 -.225E+02 0.118E+02 0.479E-02 0.388E-02 -.213E-02
-.161E+02 0.860E+02 -.589E+02 0.184E+02 -.106E+03 0.779E+02 -.258E+01 0.215E+02 -.208E+02 0.126E-03 0.328E-02 -.310E-02
0.283E+02 0.282E+02 0.379E+02 -.474E+02 -.290E+02 -.513E+02 0.204E+02 0.938E+00 0.150E+02 -.144E-03 0.472E-02 -.207E-03
0.181E+02 0.352E+01 -.453E+02 -.348E+02 0.534E+01 0.615E+02 0.165E+02 -.868E+01 -.187E+02 0.671E-02 0.323E-02 -.109E-02
-.323E+02 -.811E+01 -.576E+02 0.469E+02 0.283E+01 0.795E+02 -.167E+02 0.588E+01 -.225E+02 -.451E-03 -.114E-02 -.371E-02
-.223E+02 -.391E+02 0.647E+02 0.337E+02 0.510E+02 -.787E+02 -.116E+02 -.129E+02 0.169E+02 0.910E-02 0.988E-04 0.162E-02
-.357E+01 -.259E+02 -.364E+02 0.497E+01 0.455E+02 0.529E+02 -.132E+01 -.205E+02 -.192E+02 0.355E-02 0.229E-02 0.134E-02
-.388E+02 0.557E+02 0.499E+02 0.527E+02 -.690E+02 -.656E+02 -.153E+02 0.139E+02 0.180E+02 -.102E-02 -.190E-02 0.661E-03
0.300E+02 -.894E+01 0.496E+02 -.433E+02 0.212E+02 -.692E+02 0.146E+02 -.134E+02 0.218E+02 0.226E-02 0.138E-02 -.410E-03
0.307E+02 0.499E+02 -.375E+02 -.452E+02 -.625E+02 0.570E+02 0.158E+02 0.133E+02 -.218E+02 -.127E-02 -.483E-02 0.348E-03
0.259E+02 -.335E+02 0.432E+02 -.412E+02 0.537E+02 -.469E+02 0.168E+02 -.228E+02 0.417E+01 -.324E-02 -.265E-02 -.217E-02
0.253E+02 0.564E+02 -.321E+02 -.427E+02 -.757E+02 0.386E+02 0.187E+02 0.215E+02 -.717E+01 0.177E-02 -.613E-03 -.919E-03
-.491E+02 0.187E+02 -.607E+02 0.688E+02 -.945E+01 0.742E+02 -.210E+02 -.107E+02 -.153E+02 0.234E-02 -.107E-02 0.182E-02
-.459E+02 0.528E+02 0.721E+02 0.686E+02 -.625E+02 -.885E+02 -.238E+02 0.104E+02 0.175E+02 0.527E-02 -.907E-04 -.271E-03
0.403E+02 0.163E+01 -.354E+02 -.563E+02 0.187E+02 0.427E+02 0.180E+02 -.208E+02 -.897E+01 0.528E-02 0.276E-02 -.202E-03
-.184E+02 0.593E+02 0.404E+02 0.302E+02 -.696E+02 -.577E+02 -.132E+02 0.110E+02 0.196E+02 0.146E-02 -.374E-03 -.170E-02
0.269E+02 -.202E+02 0.562E+02 -.342E+02 0.377E+02 -.777E+02 0.777E+01 -.185E+02 0.238E+02 0.334E-02 -.202E-02 0.644E-03
0.450E+02 0.297E+02 -.672E+02 -.627E+02 -.366E+02 0.884E+02 0.194E+02 0.714E+01 -.233E+02 0.720E-03 -.217E-02 0.158E-02
0.259E+02 -.331E+02 0.327E+02 -.406E+02 0.550E+02 -.386E+02 0.160E+02 -.246E+02 0.658E+01 -.992E-03 -.632E-02 0.845E-03
0.108E+02 0.689E+02 -.563E+02 -.255E+02 -.905E+02 0.625E+02 0.160E+02 0.237E+02 -.654E+01 0.266E-02 -.196E-02 0.453E-03
-.285E+02 -.903E+01 -.470E+02 0.466E+02 0.237E+02 0.573E+02 -.196E+02 -.167E+02 -.118E+02 0.142E-02 0.148E-02 -.598E-03
-.406E+02 0.500E+02 0.377E+02 0.604E+02 -.637E+02 -.512E+02 -.214E+02 0.147E+02 0.144E+02 0.416E-02 0.419E-02 -.799E-03
-.580E+02 -.376E+02 -.344E+02 0.778E+02 0.491E+02 0.502E+02 -.225E+02 -.125E+02 -.175E+02 0.141E-02 -.142E-02 -.267E-02
-.319E+02 0.921E+01 0.578E+02 0.437E+02 -.200E+02 -.770E+02 -.131E+02 0.116E+02 0.216E+02 -.410E-02 -.225E-02 -.204E-02
-.637E+01 -.303E+02 0.610E+02 -.273E+01 0.381E+02 -.817E+02 0.102E+02 -.876E+01 0.229E+02 0.314E-02 -.385E-02 0.212E-02
0.262E+02 -.187E+02 -.518E+02 -.372E+02 0.913E+01 0.712E+02 0.119E+02 0.106E+02 -.218E+02 -.285E-02 0.182E-02 -.156E-02
0.354E+02 -.581E+02 0.408E+02 -.525E+02 0.764E+02 -.505E+02 0.185E+02 -.200E+02 0.103E+02 -.382E-02 -.585E-03 -.208E-03
0.750E+01 0.124E+02 -.313E+02 -.251E+02 -.280E+02 0.382E+02 0.189E+02 0.178E+02 -.801E+01 -.634E-03 -.857E-03 -.101E-02
-.346E+02 -.599E+02 -.549E+02 0.536E+02 0.770E+02 0.664E+02 -.205E+02 -.189E+02 -.125E+02 -.202E-02 -.300E-02 -.942E-03
-.199E+02 0.222E+02 0.539E+02 0.357E+02 -.400E+02 -.620E+02 -.174E+02 0.202E+02 0.883E+01 0.188E-02 -.280E-02 -.120E-02
-.192E+02 -.488E+02 -.694E+02 0.297E+02 0.631E+02 0.905E+02 -.116E+02 -.154E+02 -.235E+02 0.118E-02 -.511E-02 0.599E-03
-.303E+02 0.433E+02 0.309E+02 0.461E+02 -.616E+02 -.477E+02 -.164E+02 0.172E+02 0.193E+02 -.257E-02 -.186E-02 0.500E-02
0.543E+01 -.716E+02 0.513E+02 -.108E+02 0.854E+02 -.730E+02 0.594E+01 -.149E+02 0.239E+02 0.794E-03 -.271E-03 -.275E-02
0.166E+01 0.127E+02 -.282E+02 0.554E+01 -.291E+02 0.325E+02 -.847E+01 0.132E+02 -.611E+01 -.173E-02 -.602E-03 0.215E-02
0.486E+02 -.121E+03 0.604E+02 -.633E+02 0.145E+03 -.668E+02 0.156E+02 -.268E+02 0.659E+01 -.203E-02 0.219E-02 0.512E-02
0.326E+02 -.734E+01 -.482E+02 -.496E+02 -.472E+01 0.580E+02 0.188E+02 0.137E+02 -.111E+02 0.310E-02 -.167E-02 0.227E-02
-.501E+02 0.322E+02 0.409E+02 0.704E+02 -.499E+02 -.485E+02 -.219E+02 0.197E+02 0.862E+01 0.263E-02 -.193E-02 0.236E-02
0.826E+01 -.225E+02 0.150E+02 -.807E+01 0.226E+02 -.131E+02 -.372E+00 -.142E+01 -.186E+01 -.262E-02 0.267E-02 -.333E-03
0.319E+01 -.282E+02 0.203E+02 -.245E+01 0.277E+02 -.189E+02 -.322E+01 0.139E+01 -.175E+01 -.408E-02 0.266E-02 -.193E-02
0.172E+02 0.319E+02 -.868E+01 -.176E+02 -.320E+02 0.730E+01 0.495E+00 0.165E+01 0.148E+01 -.269E-02 -.137E-02 0.191E-02
-.335E+01 -.104E+02 -.180E+02 0.412E+01 0.951E+01 0.175E+02 0.114E+00 0.417E+01 -.489E+00 -.893E-03 -.213E-02 0.534E-03
0.438E+01 -.492E+01 -.187E+02 -.279E+01 0.464E+01 0.180E+02 0.770E+00 0.281E+01 -.584E+00 -.729E-03 -.382E-02 0.167E-03
-.311E+00 -.463E+01 0.228E+02 0.118E+01 0.453E+01 -.214E+02 -.390E+01 -.204E+00 -.519E+00 0.535E-02 0.700E-03 -.187E-02
-.932E+01 0.410E+01 -.183E+02 0.845E+01 -.362E+01 0.176E+02 -.430E+00 -.302E+01 -.295E+00 0.127E-02 0.922E-03 -.141E-02
-.842E+01 -.243E+02 0.277E+02 0.927E+01 0.241E+02 -.264E+02 -.233E+01 0.949E+00 -.171E+01 0.317E-02 0.278E-03 0.166E-02
-.547E+01 -.907E+01 -.179E+02 0.822E+01 0.793E+01 0.184E+02 -.200E+00 0.581E+01 -.243E+01 -.900E-03 -.114E-02 0.108E-03
0.131E+00 0.139E+02 0.797E+01 -.404E+00 -.145E+02 -.740E+01 0.649E-01 0.346E+01 -.124E+01 -.574E-03 0.352E-03 -.669E-04
0.257E+02 -.936E+01 0.681E+01 -.262E+02 0.941E+01 -.642E+01 0.341E+01 0.173E-01 -.102E+01 -.911E-03 0.440E-03 -.227E-03
0.249E+01 -.183E+02 -.611E+01 -.276E+01 0.191E+02 0.553E+01 -.684E-01 -.367E+01 0.111E+01 -.522E-03 -.731E-03 0.463E-03
0.151E+02 -.166E+02 -.346E+01 -.150E+02 0.162E+02 0.382E+01 0.247E+00 -.258E+01 0.105E+01 -.209E-03 -.486E-04 -.527E-04
0.230E+02 -.213E+02 0.152E+01 -.232E+02 0.215E+02 -.144E+01 0.321E+00 -.298E+01 0.147E+01 -.746E-03 -.113E-02 0.365E-03
0.154E+02 -.745E+01 0.108E+02 -.148E+02 0.750E+01 -.108E+02 0.255E+01 0.115E-02 -.907E+00 -.223E-03 0.503E-03 -.355E-03
-.179E+02 0.219E+02 -.134E+01 0.181E+02 -.220E+02 0.123E+01 -.208E+00 0.301E+01 0.136E+01 0.273E-03 0.344E-03 -.260E-03
0.270E+02 0.118E+01 0.105E+02 -.282E+02 -.109E+01 -.988E+01 0.389E+01 0.408E+00 -.945E+00 0.224E-02 0.366E-03 -.160E-03
0.194E+02 -.143E+02 -.292E+01 -.192E+02 0.130E+02 0.361E+01 0.234E+00 -.193E+01 0.750E+00 0.708E-03 -.504E-03 0.402E-04
-.778E+01 0.146E+01 0.301E+02 0.973E+01 -.172E+01 -.331E+02 -.282E+01 0.106E+01 0.379E+01 -.624E-03 0.511E-03 0.306E-05
0.945E+01 0.700E+01 0.223E+02 -.969E+01 -.860E+01 -.251E+02 0.105E+01 0.283E+01 0.369E+01 -.802E-03 0.566E-03 -.239E-03
-.496E+01 0.116E+01 -.289E+02 0.670E+01 -.113E+01 0.316E+02 -.287E+01 -.847E+00 -.370E+01 -.545E-03 -.255E-03 0.611E-03
-.110E+02 -.148E+02 -.242E+02 0.126E+02 0.156E+02 0.259E+02 -.289E+01 -.211E+01 -.266E+01 -.640E-04 -.471E-03 0.747E-04
-.952E+01 -.124E+02 -.232E+02 0.108E+02 0.131E+02 0.244E+02 -.291E+01 -.205E+01 -.229E+01 0.168E-03 -.911E-03 0.201E-03
0.106E+02 0.117E+02 0.270E+02 -.113E+02 -.135E+02 -.297E+02 0.162E+01 0.282E+01 0.341E+01 0.285E-03 -.868E-03 -.148E-02
0.820E+01 0.934E+01 -.260E+02 -.980E+01 -.101E+02 0.278E+02 0.312E+01 0.190E+01 -.266E+01 0.997E-04 0.342E-04 -.181E-03
0.403E+01 0.538E+01 0.322E+02 -.371E+01 -.670E+01 -.349E+02 0.330E+00 0.254E+01 0.394E+01 0.677E-03 0.854E-03 0.146E-02
-.363E+01 -.136E+02 -.203E+02 0.462E+01 0.141E+02 0.215E+02 -.256E+01 -.216E+01 -.214E+01 -.988E-03 -.742E-03 -.685E-03
-----------------------------------------------------------------------------------------------
0.565E+02 -.289E+02 0.147E+02 -.387E-12 0.616E-12 -.231E-12 -.566E+02 0.288E+02 -.147E+02 0.448E-02 -.144E-01 0.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.70492 1.50481 0.20393 -1.284607 -1.138775 -0.016486
4.24305 0.88077 5.47176 -0.464204 0.430665 -0.146806
0.98952 4.19594 1.88663 -0.067769 -1.452993 -0.182388
3.31701 3.21605 3.62417 1.350362 0.579716 -0.279280
1.92014 1.46219 7.54766 -0.538217 -1.080998 -0.644582
4.07415 0.65890 13.14933 -1.249068 0.378477 -0.660233
0.84468 4.12024 9.25998 0.393718 -1.366654 0.281544
3.23749 3.20870 11.18880 0.687678 0.164082 -0.688338
1.82335 6.66114 14.67814 0.407986 -0.995751 0.603311
4.27228 5.82281 5.25950 -1.131808 0.217668 0.468359
0.83110 8.95789 1.78617 -0.084813 -0.381994 0.419986
3.22358 8.21673 3.43329 2.265543 0.782847 0.941994
1.52968 6.51580 7.29853 0.228660 -0.238493 0.512229
4.33099 5.85409 12.68220 -1.057271 0.177122 0.420790
0.69630 8.89921 9.04687 0.448297 0.054923 -0.235237
3.09253 8.17820 10.87196 1.861313 0.597885 0.063293
1.57912 11.25825 14.69418 -2.323685 0.500100 1.225204
4.18211 10.60915 5.34718 -0.487474 1.000676 0.641672
0.47254 13.77237 1.96590 1.717884 -0.452718 -0.461486
3.25310 12.93763 3.60496 -0.894516 1.244554 0.885967
1.61961 11.22399 7.32933 -1.319974 0.834107 0.347845
4.11881 10.54484 12.69234 -0.448325 1.286865 0.734961
0.91119 13.75729 9.36365 0.774661 -0.664916 -0.549690
3.45183 12.87104 10.98573 -0.804905 3.352201 0.406823
6.69892 1.59873 0.23563 -1.446641 -0.093772 -0.039812
8.99974 0.77124 5.59648 0.203979 1.572918 0.033783
5.87936 4.27781 1.84101 -0.017622 -2.159515 -0.160565
8.19068 3.31755 3.74541 0.726830 0.512338 -0.720025
6.73013 1.69294 7.42212 -1.325953 -0.919583 -0.193916
8.96251 0.63555 13.06617 -0.244947 0.743800 -0.666740
5.79116 4.15281 9.22583 -0.153999 -1.129708 0.133769
8.15351 3.35338 11.22478 0.700660 0.263585 -1.081128
6.60538 6.77976 14.46455 0.918311 -2.540400 0.571369
9.21045 5.81202 5.44737 -1.928375 0.347817 -0.538692
5.69497 9.07016 1.60484 0.497815 -1.029402 0.827819
8.17202 8.32185 3.65631 1.960502 0.073123 0.627597
6.45554 6.59030 7.21844 0.496291 -0.820981 0.596753
9.32230 5.77017 12.87685 -1.876845 0.988598 0.091260
5.66440 8.98757 9.11942 0.907631 -0.563308 -0.380236
8.05227 8.17696 11.01284 1.166152 0.360988 -0.066421
6.61485 11.41019 -0.01977 -2.341339 0.543575 -0.345803
8.96990 10.62236 5.48953 0.005608 1.171801 0.280519
5.47443 13.92400 1.88627 1.671495 -0.846207 0.041654
8.15210 13.04264 3.69691 -1.092558 1.452645 0.579192
6.64299 11.39810 7.38239 -2.208715 0.076577 0.025267
8.95343 10.57186 12.83109 -1.327893 0.812039 -0.658929
5.59049 13.98993 9.20305 2.223638 -1.297697 -0.206833
8.32240 12.99436 10.93950 -0.712546 2.244987 0.047618
11.53005 1.63153 0.17604 -1.034949 -2.587044 -0.588532
13.91629 0.67187 5.66432 0.043547 -0.107226 -1.030606
10.85607 3.98085 1.90970 -0.382610 -0.068332 0.247151
13.19142 3.21171 3.77546 1.136684 0.255587 -0.270670
11.68426 1.88691 7.40416 -1.969423 -1.578683 0.364915
13.80366 0.69252 13.10267 -0.202934 2.956355 -0.570594
10.60349 4.24731 9.32658 0.180758 -1.437514 0.209724
12.97958 3.56693 11.25908 1.177949 -1.077266 -0.738001
11.57631 6.64808 0.06359 0.138056 -0.703973 0.781061
13.94049 5.67218 5.65074 -1.665824 1.256407 -0.576025
10.65588 9.06084 1.84247 1.107627 -0.776118 0.060851
13.04003 8.20369 3.74853 1.216994 0.413193 0.001418
11.30408 6.69479 7.36375 0.416958 -1.209613 0.609891
14.17853 5.88327 12.92306 -1.129032 1.051637 0.115830
10.52634 9.04065 9.15432 0.541117 -0.472685 0.058129
12.97672 8.31477 10.98692 1.219208 -0.286364 -0.564717
11.39344 11.36444 14.65385 -2.928023 -0.450271 1.610765
13.92350 10.54546 5.55742 -1.299584 1.166151 -0.843501
10.31126 13.80254 1.77135 1.533488 0.010040 0.132353
12.79570 13.02097 3.80823 0.589157 0.461623 0.222189
11.56679 11.36856 7.36602 -1.463609 -0.215626 -0.054006
13.92832 10.61436 12.73999 -0.909715 0.934069 0.113511
10.60510 13.85503 9.03572 1.314811 0.171865 0.391299
13.24405 13.04426 10.99706 -0.838460 2.846706 -0.566001
1.08937 0.64170 1.64731 -0.093838 -1.019549 -1.792161
3.63596 1.56358 3.95625 0.551544 2.338484 1.624018
1.54676 3.18603 0.40573 -0.937308 -0.987918 2.110093
3.74482 4.18334 5.07261 0.282604 0.809537 -2.428709
4.22775 3.76102 2.04248 0.975030 -0.157215 2.562926
1.67586 3.42940 3.28779 1.383524 0.981383 -1.468464
3.52170 1.54939 6.87509 -1.285274 -0.780127 -0.247451
1.79283 0.48474 9.06034 -1.278157 -0.609341 -1.651613
1.26252 3.00391 7.77175 0.213844 0.266558 2.739503
3.91812 4.15800 12.59088 -0.392707 1.936088 -2.219614
4.28487 3.24134 9.58498 1.051194 2.245942 1.888847
1.62453 3.65317 10.78250 1.049525 0.725667 -2.219658
3.28996 0.94364 -0.07195 -1.866086 0.206001 -0.844660
0.69494 0.98792 13.35290 0.692479 0.778078 2.920288
1.64651 5.71104 1.55989 -0.575543 -0.381879 -2.650564
4.06754 6.70229 3.72825 -1.320417 0.923495 1.615281
0.91827 8.08972 0.24777 1.465178 -0.798751 2.095486
3.27230 9.19039 4.99431 1.585076 0.044234 -2.680657
4.05776 9.18141 2.21656 1.165514 -1.798211 0.221612
1.68126 7.96011 2.95865 0.078884 2.032780 -0.975597
0.81935 5.50392 6.09137 -1.542806 1.723267 0.800748
1.43391 5.68111 8.84422 -0.950944 -1.518290 -1.672391
3.95769 6.66716 11.13766 -1.117503 0.913483 2.256480
0.65204 8.01076 7.50554 1.182268 -0.537270 2.767895
3.19271 9.10854 12.41129 1.470577 0.280601 -2.592162
4.01359 9.13789 9.59236 1.318297 -2.279573 1.169062
1.52008 7.96860 10.28599 1.490178 1.857859 -0.503759
3.48065 6.83152 14.10781 -1.499371 -2.126827 -1.016274
1.09826 5.78199 13.40805 -1.974542 1.468634 0.467585
1.73731 10.41553 1.47666 -2.399782 -1.317868 -1.508627
4.07817 11.49468 3.82250 -0.860753 0.658399 1.608343
0.63296 12.83689 0.42438 1.113115 -0.744946 2.158997
3.77919 14.02522 5.16366 -0.367965 -0.661774 -2.017184
3.83298 13.84083 2.32468 2.037267 -0.914574 0.000709
1.49600 12.82607 3.32303 1.651256 2.001902 -1.315734
0.80333 10.36542 6.02118 -1.376982 1.732929 0.958823
1.71560 10.31428 8.72966 -2.610203 -2.187803 -0.307870
4.12568 11.43048 11.12197 0.089739 -1.447657 2.309554
0.74802 12.72605 7.86455 1.543804 -0.786821 2.181567
4.11134 13.83455 12.52129 -0.844627 -0.945417 -1.669287
4.00830 13.83185 9.68061 1.158314 -1.287664 0.822246
1.71442 12.83501 10.70498 1.882234 1.720135 -1.428580
0.71134 10.34212 13.47720 -0.837912 1.581850 0.129786
5.89362 0.85436 1.60418 0.600803 -1.659934 -1.464691
8.08402 1.66755 4.19905 2.059730 1.187549 1.400922
6.84470 3.29145 0.58820 -2.124681 -1.700065 1.138318
8.94784 4.10958 5.10651 -0.762622 2.088228 -1.279694
9.13571 3.64110 2.10914 1.365054 0.086350 2.629942
6.63279 4.04964 3.42462 1.383730 -0.783762 -1.991263
8.29542 1.13282 7.17749 -0.859426 0.177683 -2.162032
5.88712 1.10375 5.78174 -0.300490 0.928649 2.560779
5.96895 0.88649 8.84988 0.792096 -1.221080 -1.727388
6.71795 3.35857 7.80852 -1.825910 -1.368402 1.709852
8.88393 4.12681 12.64784 -0.440511 1.908634 -1.828516
9.17153 3.30402 9.67977 0.988048 2.346426 1.740403
6.68906 4.15171 10.76336 0.521012 -0.781725 -2.053294
8.13630 0.76813 -0.10765 -1.017076 0.822068 -1.411499
5.54048 1.33777 13.41613 1.915889 0.184639 2.672273
5.93411 5.80824 1.22859 1.177110 -0.143699 -1.762737
8.97634 6.77929 3.95976 -0.842083 0.340484 2.490242
5.95401 8.24145 0.02696 0.006619 0.524913 2.249904
8.08048 9.17333 5.21796 2.283175 1.025097 -1.829750
9.07219 9.32174 2.42723 1.346413 -2.321519 0.816778
8.18964 6.46409 7.03071 -1.042800 -0.940071 -2.233719
5.89809 5.88071 5.77900 -1.205493 0.810411 0.447566
5.59539 5.73746 8.63729 1.943043 -0.882085 -1.428300
8.95506 6.68645 11.30996 -1.046614 0.685059 2.290941
5.90134 8.19036 7.49683 0.526961 -0.850354 2.693192
8.09832 9.06455 12.59269 1.432949 1.004373 -2.453426
8.88353 9.17023 9.73309 1.779079 -2.270085 0.866162
6.45141 7.95288 10.37140 1.623607 2.259569 -0.565395
8.33752 6.65684 14.28143 -1.237465 -1.482687 -1.841366
5.98930 5.96409 13.11165 -1.903602 1.028550 0.559653
6.51606 10.57889 1.49757 -1.265176 -0.709373 -2.538317
8.79158 11.52039 3.90893 -0.631695 -0.057227 2.799795
5.76301 13.00409 0.30063 1.199013 -1.001431 2.243206
8.76130 13.88086 5.21578 -0.787506 0.824338 -2.162063
8.71064 13.86894 2.32155 1.662958 -1.222447 0.587069
6.37309 13.08983 3.36173 1.582094 1.578441 -1.798778
8.20200 11.61730 6.79883 -0.754707 -2.234293 -1.148511
5.74599 10.44644 6.09439 -0.522483 1.978942 0.434728
6.48683 10.53617 8.94566 -1.311444 -1.198496 -2.378275
8.72252 11.41407 11.18768 0.075959 -0.258598 2.857597
5.83105 12.98922 7.66647 1.344036 -0.957716 2.218544
9.08504 13.79999 12.35966 -1.386083 0.492043 -0.960893
8.94844 13.71851 9.44656 1.516062 -1.148139 1.726436
6.53323 13.28347 10.70897 1.742323 0.829402 -2.221691
8.14346 11.61176 14.08408 -0.495602 -2.168899 -1.187316
5.70003 10.46506 13.42087 -0.919912 1.770357 0.522722
10.84474 0.76614 1.56716 0.099025 -1.808511 -1.886050
13.95059 1.66307 4.09086 -1.844278 1.552501 1.974989
11.59216 3.22871 0.50977 -1.352128 -0.159604 1.402210
13.26358 4.16057 5.29945 0.809452 0.566984 -2.057798
14.00567 4.13518 2.28183 1.528839 -1.545003 1.744136
11.56368 3.14351 3.29357 1.345168 1.628041 -1.149139
13.28800 1.55001 7.02982 -1.752246 -0.654970 -1.359398
10.67708 1.34532 5.79812 -1.097541 -0.090746 2.256366
11.08856 0.81725 8.87932 0.225358 -1.279559 -2.312864
11.49291 3.48720 7.91658 -1.259059 -1.348627 1.493527
13.67437 4.27126 12.71092 -0.264772 1.705574 -1.818491
13.91302 3.89536 9.65581 1.212007 0.177308 1.664651
11.46920 4.17480 10.90639 -0.193891 0.191326 -2.554688
13.09432 0.97490 -0.11782 -2.125721 0.593790 -0.643704
10.47842 1.40287 13.34358 -0.192366 -1.017826 2.873730
11.21668 5.65645 1.70172 0.079121 -0.844761 -2.680740
13.85836 6.69614 4.06977 -1.433489 0.611277 2.324764
10.74370 8.14161 0.30864 1.337727 -1.165919 2.196052
13.07440 9.07573 5.30013 1.312865 0.666139 -2.306409
13.98303 9.23368 2.50109 1.444087 -2.560858 0.415963
11.46883 8.04929 3.09253 1.319863 2.194021 -0.749016
13.04640 6.55059 7.14183 -1.317762 -1.459209 -1.858311
10.78898 5.98620 5.91092 -1.207252 0.727527 1.137121
10.43299 5.81991 8.77424 1.986729 -0.375091 -1.651649
13.91227 6.81551 11.34215 -1.431710 0.695288 2.282989
10.72223 8.26886 7.57342 0.453393 -0.968625 2.408418
12.96026 9.22974 12.44226 1.618417 0.230249 -2.156749
13.86450 9.29535 9.71806 1.308722 -2.777465 0.687028
11.40809 8.03089 10.32301 1.384422 2.099992 -0.293093
13.28301 6.79025 14.36059 -1.450020 -2.007018 -1.493060
10.93136 5.83381 13.40844 -1.622813 1.124369 0.904298
11.56434 10.49625 1.48439 -2.639454 -1.103259 -1.675248
13.67908 11.52437 4.03941 -1.290223 0.754576 2.361137
10.50659 12.92637 0.25947 1.082335 -0.943207 2.191869
12.96813 13.92403 5.35524 0.880382 0.960917 -2.403966
13.60614 13.91533 2.53190 1.442106 -1.693869 0.710604
11.16600 12.86818 3.18771 1.363757 2.134458 -1.173241
13.18680 11.44014 6.87808 -1.583407 -1.824996 -0.926479
10.63516 10.42634 6.04859 -1.559918 2.417613 0.794702
11.32808 10.57480 8.95431 -1.179794 -1.135141 -2.416253
13.96581 11.59719 11.15406 -0.551096 -1.119387 2.559892
10.93271 12.98047 7.54092 0.590441 -1.074017 2.168452
13.67238 13.95768 12.48538 -1.269417 -3.218479 -1.795916
14.07619 14.13982 9.90287 0.933474 -2.466217 0.172054
11.52601 13.02198 10.50108 1.751108 1.599060 -1.322173
10.54522 10.38971 13.36639 -1.640100 2.012811 1.068866
0.99445 0.30243 6.20692 -0.181541 -1.329591 0.049507
3.05595 1.43947 11.80126 -2.485682 0.853228 -0.379390
3.31918 6.86695 6.67000 0.076155 1.529559 0.098223
3.24450 11.62880 6.66005 0.889151 3.315420 -1.051630
3.12022 11.71298 13.94402 2.351174 2.537632 -1.316183
7.91848 1.58042 11.74462 -3.022578 -0.300543 0.856806
6.56586 7.98688 2.92623 -1.304558 -2.538139 -1.060038
12.81296 1.63514 11.68582 -1.467990 0.731366 -0.401550
12.98455 11.59623 14.03789 2.545976 4.671912 -1.885255
0.96521 13.87169 6.65908 -0.208463 2.906982 -0.671380
1.86809 1.47306 12.21510 2.834830 0.070798 -0.630676
3.32180 8.04057 6.28538 -0.341797 -2.934097 0.527200
3.05619 12.80254 6.05402 0.355806 -2.927882 1.418909
2.93564 12.79012 13.29284 0.078102 -2.755614 1.553266
6.68320 1.61787 12.27996 3.136167 0.058181 -0.933102
6.70078 6.85434 2.34689 -0.036109 2.940390 1.242722
11.63873 1.52956 11.99882 2.616246 0.496310 -0.332387
12.76957 12.85368 13.37813 0.459703 -3.206992 1.439375
1.65949 0.09205 5.30139 -0.872493 0.805504 0.822864
2.83552 0.73647 10.91666 0.811530 1.229811 0.922209
4.02071 7.03466 7.56646 -1.118278 -0.810480 -0.977175
4.00542 12.14365 7.39628 -1.337606 -1.283914 -0.954226
3.94243 12.25172 14.63279 -1.678302 -1.423807 -1.035097
7.56259 0.88264 10.89916 1.000796 1.058116 0.760877
5.75688 7.54535 3.64524 1.516276 1.144626 -0.833442
12.76226 0.99995 10.71646 0.651220 1.217972 1.253175
13.77182 12.21990 14.72360 -1.574320 -1.661880 -1.023311
-----------------------------------------------------------------------------------
total drift: -0.052765 -0.073820 0.009552
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1683.9073143413 eV
energy without entropy= -1683.9786766858 energy(sigma->0) = -1683.93110179
d Force = 0.1183906E+03[ 0.635E+02, 0.173E+03] d Energy = 0.1177354E+03 0.655E+00
d Force =-0.2228487E+04[-0.277E+04,-0.168E+04] d Ewald =-0.2291537E+04 0.631E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -117.735416 1 .order -118.390615 -173.326529 -63.454700
(g-gl).g = 0.173E+03 g.g = 0.173E+03 gl.gl = 0.000E+00
g(Force) = 0.173E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.61290 (harmonic = 1.57753) maximal distance =0.49443159
next E = -1703.202288 (d E =-137.03039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3132275E+02 (-0.1627930E+04)
number of electron 1152.0000052 magnetization
augmentation part 76.0030501 magnetization
free energy = -0.165258457130E+04 energy without entropy= -0.165264322190E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.5772495E+02 (-0.6075750E+02)
number of electron 1152.0000043 magnetization
augmentation part 78.4729508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7470
0.7470
free energy = -0.171030951635E+04 energy without entropy= -0.171038477891E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.5637983E+01 (-0.1474682E+01)
number of electron 1152.0000044 magnetization
augmentation part 76.6652341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
0.9938 1.3008
free energy = -0.170467153326E+04 energy without entropy= -0.170474403888E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1969199E+01 (-0.7428104E+00)
number of electron 1152.0000045 magnetization
augmentation part 75.6373685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
1.3409 1.3409 0.8452
free energy = -0.170270233421E+04 energy without entropy= -0.170272778008E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1159090E+00 (-0.1181972E+00)
number of electron 1152.0000045 magnetization
augmentation part 75.8449265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
1.8357 0.9586 0.9586 0.9831
free energy = -0.170258642524E+04 energy without entropy= -0.170265455766E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1539749E-01 (-0.8174856E-01)
number of electron 1152.0000046 magnetization
augmentation part 75.7614763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
1.8997 1.3150 0.9078 0.7891 0.7891
free energy = -0.170257102775E+04 energy without entropy= -0.170264219953E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2599897E-01 (-0.2740767E-01)
number of electron 1152.0000045 magnetization
augmentation part 75.8090445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
2.1940 0.9518 0.9518 1.0593 1.0593 0.4871
free energy = -0.170254502878E+04 energy without entropy= -0.170261637036E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.7950443E-02 (-0.3562444E-02)
number of electron 1152.0000045 magnetization
augmentation part 75.7905772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
2.4238 1.2852 1.2852 0.9350 0.9350 0.6103 0.6103
free energy = -0.170253707834E+04 energy without entropy= -0.170260672690E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2060294E-02 (-0.1114327E-02)
number of electron 1152.0000045 magnetization
augmentation part 75.7733058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
2.5783 1.4480 1.4480 0.8201 0.8201 0.8146 0.8146 0.5368
free energy = -0.170253501804E+04 energy without entropy= -0.170260495226E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1071865E-02 (-0.7297569E-03)
number of electron 1152.0000045 magnetization
augmentation part 75.7708017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
2.7399 1.5448 1.5448 0.9183 0.9183 0.7857 0.6609 0.6609 0.4508
free energy = -0.170253394618E+04 energy without entropy= -0.170260441539E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.5375821E-03 (-0.3293751E-03)
number of electron 1152.0000045 magnetization
augmentation part 75.7744944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
2.6910 1.8930 1.3586 0.9590 0.9590 0.8161 0.8161 0.6307 0.6307 0.4769
free energy = -0.170253340860E+04 energy without entropy= -0.170260370957E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1580656E-03 (-0.1382950E-03)
number of electron 1152.0000045 magnetization
augmentation part 75.7811540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
2.6432 2.4061 1.2740 1.2740 0.9122 0.9122 0.8538 0.7247 0.7247 0.4919
0.4919
free energy = -0.170253325053E+04 energy without entropy= -0.170260366466E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1035480E-03 (-0.2619190E-04)
number of electron 1152.0000045 magnetization
augmentation part 75.7828182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
3.0867 2.5151 1.6384 1.3350 0.9700 0.9700 0.8978 0.8978 0.6944 0.6944
0.4865 0.4865
free energy = -0.170253314698E+04 energy without entropy= -0.170260354573E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.5445938E-04 (-0.1891203E-04)
number of electron 1152.0000045 magnetization
augmentation part 75.7825591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
3.1113 2.5948 1.7664 1.3362 0.9672 0.9672 0.9520 0.9520 0.8173 0.6932
0.6932 0.4848 0.4848
free energy = -0.170253309252E+04 energy without entropy= -0.170260349804E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.8489340E-05 (-0.1659129E-04)
number of electron 1152.0000045 magnetization
augmentation part 75.7817760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
3.3876 2.6118 1.7370 1.3743 0.9604 0.9604 0.8773 0.8773 0.8002 0.6385
0.6385 0.6226 0.4864 0.4864
free energy = -0.170253310101E+04 energy without entropy= -0.170260352829E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.4306465E-05 (-0.2781706E-05)
number of electron 1152.0000045 magnetization
augmentation part 75.7817760 magnetization
free energy = -0.170253309671E+04 energy without entropy= -0.170260352162E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.8168 2 -86.6230 3 -87.9784 4 -87.9500 5 -87.1800
6 -86.1346 7 -88.2337 8 -87.5477 9 -88.6453 10 -87.8613
11 -88.6901 12 -88.3852 13 -87.8934 14 -88.9080 15 -88.6802
16 -89.0480 17 -87.7945 18 -87.4339 19 -87.9498 20 -87.8196
21 -87.0569 22 -88.3759 23 -87.3988 24 -87.9266 25 -88.0397
26 -87.9764 27 -87.5040 28 -88.0486 29 -88.1218 30 -87.2463
31 -88.0384 32 -87.5454 33 -88.2025 34 -88.6771 35 -88.4758
36 -88.0282 37 -87.9615 38 -89.0126 39 -88.5633 40 -88.8603
41 -88.6402 42 -88.7605 43 -88.4050 44 -88.0736 45 -88.2949
46 -89.0086 47 -87.9251 48 -87.8651 49 -87.9894 50 -87.4812
51 -87.8917 52 -88.4535 53 -88.5103 54 -86.1477 55 -88.2216
56 -87.6155 57 -88.7245 58 -88.8027 59 -88.5226 60 -88.5183
61 -88.4731 62 -89.0303 63 -88.6819 64 -88.8496 65 -88.0773
66 -88.1816 67 -88.4796 68 -87.9372 69 -88.4941 70 -88.4058
71 -88.0668 72 -87.7117 73 -72.8918 74 -72.8622 75 -73.0221
76 -73.4222 77 -72.6161 78 -73.3476 79 -72.5686 80 -72.6143
81 -73.0143 82 -73.7249 83 -72.7167 84 -73.1181 85 -72.9045
86 -72.3326 87 -73.5074 88 -73.5341 89 -74.1236 90 -73.3710
91 -73.8951 92 -74.2738 93 -74.1880 94 -73.9305 95 -74.0282
96 -73.8704 97 -74.2087 98 -73.7902 99 -74.5354 100 -73.4137
101 -74.2458 102 -74.0706 103 -73.4815 104 -72.5734 105 -71.9138
106 -73.7090 107 -72.5524 108 -73.7930 109 -73.6827 110 -74.0916
111 -72.3998 112 -72.3793 113 -73.5791 114 -72.9851 115 -74.2059
116 -73.4391 117 -73.0250 118 -72.8629 119 -73.6477 120 -72.6307
121 -73.1298 122 -73.2529 123 -72.4625 124 -73.2887 125 -73.2877
126 -73.9966 127 -72.9388 128 -73.2046 129 -73.3936 130 -72.5850
131 -73.0459 132 -73.4933 133 -74.3533 134 -74.0779 135 -74.0757
136 -72.9001 137 -73.5505 138 -73.1650 139 -73.6346 140 -73.4812
141 -73.9583 142 -73.8775 143 -73.9822 144 -73.1124 145 -74.0372
146 -74.2933 147 -73.8640 148 -73.0654 149 -73.3233 150 -73.8274
151 -72.6170 152 -73.9306 153 -73.0911 154 -73.5280 155 -73.7974
156 -72.6888 157 -72.9622 158 -73.3307 159 -72.3451 160 -74.3287
161 -73.5842 162 -73.2281 163 -73.2395 164 -73.8362 165 -73.9265
166 -72.9321 167 -73.5093 168 -73.9259 169 -72.5574 170 -72.6349
171 -73.7174 172 -74.1577 173 -73.0777 174 -73.5693 175 -73.1639
176 -72.7738 177 -73.0807 178 -73.3748 179 -73.8309 180 -73.6537
181 -73.5388 182 -73.8456 183 -73.4049 184 -74.1420 185 -73.6037
186 -73.7345 187 -74.0451 188 -74.3970 189 -73.8718 190 -74.1125
191 -73.5277 192 -74.4630 193 -73.7907 194 -72.9666 195 -73.5738
196 -72.8894 197 -73.4141 198 -73.0359 199 -73.7492 200 -73.5134
201 -73.6896 202 -73.8860 203 -73.4306 204 -72.9316 205 -72.7641
206 -72.6204 207 -74.3865 208 -50.2580 209 -50.2755 210 -51.0646
211 -50.5993 212 -51.2892 213 -50.6409 214 -51.2611 215 -50.2748
216 -51.4883 217 -32.8464 218 -33.0817 219 -33.6604 220 -33.3737
221 -34.2036 222 -33.1556 223 -34.1729 224 -32.9385 225 -34.4603
226 -33.2298 227 -33.4125 228 -34.0871 229 -33.4891 230 -34.0397
231 -33.5506 232 -34.3779 233 -33.0805 234 -34.1012
E-fermi : 1.5799 XC(G=0): -8.6822 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1396 2.00000
2 -19.0765 2.00000
3 -19.0352 2.00000
4 -18.9441 2.00000
5 -18.8776 2.00000
6 -18.8353 2.00000
7 -18.8159 2.00000
8 -18.7826 2.00000
9 -18.7105 2.00000
10 -18.6800 2.00000
11 -18.6690 2.00000
12 -18.5581 2.00000
13 -18.5395 2.00000
14 -18.5296 2.00000
15 -18.4811 2.00000
16 -18.4567 2.00000
17 -18.4111 2.00000
18 -18.3550 2.00000
19 -18.3211 2.00000
20 -18.2853 2.00000
21 -18.2825 2.00000
22 -18.2562 2.00000
23 -18.2365 2.00000
24 -18.2195 2.00000
25 -18.1688 2.00000
26 -18.1145 2.00000
27 -18.0693 2.00000
28 -18.0668 2.00000
29 -18.0555 2.00000
30 -18.0313 2.00000
31 -18.0183 2.00000
32 -17.9865 2.00000
33 -17.9704 2.00000
34 -17.9110 2.00000
35 -17.8981 2.00000
36 -17.8744 2.00000
37 -17.8670 2.00000
38 -17.8526 2.00000
39 -17.8281 2.00000
40 -17.8227 2.00000
41 -17.7755 2.00000
42 -17.7571 2.00000
43 -17.7206 2.00000
44 -17.7179 2.00000
45 -17.7128 2.00000
46 -17.6861 2.00000
47 -17.6619 2.00000
48 -17.6400 2.00000
49 -17.6363 2.00000
50 -17.6228 2.00000
51 -17.5903 2.00000
52 -17.5580 2.00000
53 -17.5407 2.00000
54 -17.5126 2.00000
55 -17.4551 2.00000
56 -17.4311 2.00000
57 -17.4041 2.00000
58 -17.3787 2.00000
59 -17.3633 2.00000
60 -17.3583 2.00000
61 -17.3389 2.00000
62 -17.3222 2.00000
63 -17.2974 2.00000
64 -17.2900 2.00000
65 -17.2794 2.00000
66 -17.2634 2.00000
67 -17.2463 2.00000
68 -17.2151 2.00000
69 -17.1985 2.00000
70 -17.1739 2.00000
71 -17.1691 2.00000
72 -17.1468 2.00000
73 -17.1369 2.00000
74 -17.1249 2.00000
75 -17.1052 2.00000
76 -17.0754 2.00000
77 -17.0335 2.00000
78 -17.0299 2.00000
79 -17.0033 2.00000
80 -16.9944 2.00000
81 -16.9445 2.00000
82 -16.9393 2.00000
83 -16.9349 2.00000
84 -16.9210 2.00000
85 -16.9103 2.00000
86 -16.8895 2.00000
87 -16.8489 2.00000
88 -16.8403 2.00000
89 -16.8212 2.00000
90 -16.8082 2.00000
91 -16.7920 2.00000
92 -16.7470 2.00000
93 -16.7429 2.00000
94 -16.7271 2.00000
95 -16.7051 2.00000
96 -16.6876 2.00000
97 -16.6527 2.00000
98 -16.6429 2.00000
99 -16.6310 2.00000
100 -16.6204 2.00000
101 -16.6175 2.00000
102 -16.5434 2.00000
103 -16.5119 2.00000
104 -16.4499 2.00000
105 -16.4393 2.00000
106 -16.4193 2.00000
107 -16.3958 2.00000
108 -16.3846 2.00000
109 -16.3576 2.00000
110 -16.3373 2.00000
111 -16.3337 2.00000
112 -16.3076 2.00000
113 -16.2457 2.00000
114 -16.2384 2.00000
115 -16.2004 2.00000
116 -16.1785 2.00000
117 -16.1612 2.00000
118 -16.1558 2.00000
119 -16.1445 2.00000
120 -15.9661 2.00000
121 -15.9516 2.00000
122 -15.9279 2.00000
123 -15.8954 2.00000
124 -15.8948 2.00000
125 -15.8796 2.00000
126 -15.8666 2.00000
127 -15.8452 2.00000
128 -15.8294 2.00000
129 -15.7813 2.00000
130 -15.7460 2.00000
131 -15.7379 2.00000
132 -15.6354 2.00000
133 -15.6024 2.00000
134 -15.4039 2.00000
135 -15.3597 2.00000
136 -9.9718 2.00000
137 -9.8551 2.00000
138 -9.6795 2.00000
139 -9.2139 2.00000
140 -8.9608 2.00000
141 -8.7767 2.00000
142 -8.6855 2.00000
143 -8.6166 2.00000
144 -8.4447 2.00000
145 -8.4142 2.00000
146 -8.2969 2.00000
147 -8.2662 2.00000
148 -8.1686 2.00000
149 -8.1028 2.00000
150 -8.0681 2.00000
151 -7.9626 2.00000
152 -7.9381 2.00000
153 -7.9014 2.00000
154 -7.8508 2.00000
155 -7.7770 2.00000
156 -7.7184 2.00000
157 -7.6528 2.00000
158 -7.6255 2.00000
159 -7.5790 2.00000
160 -7.5053 2.00000
161 -7.4882 2.00000
162 -7.4156 2.00000
163 -7.3871 2.00000
164 -7.3445 2.00000
165 -7.3333 2.00000
166 -7.2752 2.00000
167 -7.2414 2.00000
168 -7.2142 2.00000
169 -7.1263 2.00000
170 -7.1075 2.00000
171 -7.0434 2.00000
172 -6.9758 2.00000
173 -6.9647 2.00000
174 -6.9078 2.00000
175 -6.8473 2.00000
176 -6.8165 2.00000
177 -6.7698 2.00000
178 -6.7142 2.00000
179 -6.6766 2.00000
180 -6.6300 2.00000
181 -6.6018 2.00000
182 -6.5630 2.00000
183 -6.4767 2.00000
184 -6.4149 2.00000
185 -6.3791 2.00000
186 -6.3053 2.00000
187 -6.2421 2.00000
188 -6.2028 2.00000
189 -6.1610 2.00000
190 -6.1133 2.00000
191 -6.0777 2.00000
192 -6.0302 2.00000
193 -6.0013 2.00000
194 -5.9765 2.00000
195 -5.9550 2.00000
196 -5.8993 2.00000
197 -5.8599 2.00000
198 -5.8195 2.00000
199 -5.7904 2.00000
200 -5.7162 2.00000
201 -5.6982 2.00000
202 -5.6769 2.00000
203 -5.6475 2.00000
204 -5.6236 2.00000
205 -5.5591 2.00000
206 -5.5575 2.00000
207 -5.4882 2.00000
208 -5.4608 2.00000
209 -5.4459 2.00000
210 -5.4197 2.00000
211 -5.3785 2.00000
212 -5.3518 2.00000
213 -5.3136 2.00000
214 -5.2910 2.00000
215 -5.2731 2.00000
216 -5.2378 2.00000
217 -5.2206 2.00000
218 -5.1933 2.00000
219 -5.1463 2.00000
220 -5.1121 2.00000
221 -5.0897 2.00000
222 -5.0655 2.00000
223 -5.0125 2.00000
224 -5.0119 2.00000
225 -4.9650 2.00000
226 -4.9590 2.00000
227 -4.9379 2.00000
228 -4.9166 2.00000
229 -4.8948 2.00000
230 -4.8797 2.00000
231 -4.8671 2.00000
232 -4.8397 2.00000
233 -4.8341 2.00000
234 -4.8130 2.00000
235 -4.7715 2.00000
236 -4.7382 2.00000
237 -4.7270 2.00000
238 -4.7133 2.00000
239 -4.6874 2.00000
240 -4.6756 2.00000
241 -4.6522 2.00000
242 -4.6454 2.00000
243 -4.6324 2.00000
244 -4.6013 2.00000
245 -4.5898 2.00000
246 -4.5629 2.00000
247 -4.5290 2.00000
248 -4.4971 2.00000
249 -4.4664 2.00000
250 -4.4569 2.00000
251 -4.4272 2.00000
252 -4.4062 2.00000
253 -4.3977 2.00000
254 -4.3503 2.00000
255 -4.3370 2.00000
256 -4.3076 2.00000
257 -4.2953 2.00000
258 -4.2590 2.00000
259 -4.2356 2.00000
260 -4.2218 2.00000
261 -4.1895 2.00000
262 -4.1816 2.00000
263 -4.1485 2.00000
264 -4.1237 2.00000
265 -4.0954 2.00000
266 -4.0794 2.00000
267 -4.0693 2.00000
268 -4.0178 2.00000
269 -3.9965 2.00000
270 -3.9573 2.00000
271 -3.9265 2.00000
272 -3.8954 2.00000
273 -3.8856 2.00000
274 -3.8377 2.00000
275 -3.8001 2.00000
276 -3.7338 2.00000
277 -3.7303 2.00000
278 -3.6733 2.00000
279 -3.5626 2.00000
280 -3.5244 2.00000
281 -3.4487 2.00000
282 -3.3888 2.00000
283 -3.3474 2.00000
284 -3.2789 2.00000
285 -3.2479 2.00000
286 -3.2281 2.00000
287 -3.1744 2.00000
288 -3.1572 2.00000
289 -3.1224 2.00000
290 -3.0871 2.00000
291 -3.0516 2.00000
292 -3.0040 2.00000
293 -2.9986 2.00000
294 -2.9810 2.00000
295 -2.9305 2.00000
296 -2.9123 2.00000
297 -2.8917 2.00000
298 -2.8895 2.00000
299 -2.8708 2.00000
300 -2.8562 2.00000
301 -2.8405 2.00000
302 -2.8334 2.00000
303 -2.8055 2.00000
304 -2.7766 2.00000
305 -2.7518 2.00000
306 -2.7410 2.00000
307 -2.7175 2.00000
308 -2.6943 2.00000
309 -2.6905 2.00000
310 -2.6797 2.00000
311 -2.6596 2.00000
312 -2.6395 2.00000
313 -2.6331 2.00000
314 -2.6220 2.00000
315 -2.6087 2.00000
316 -2.5779 2.00000
317 -2.5733 2.00000
318 -2.5481 2.00000
319 -2.5269 2.00000
320 -2.5136 2.00000
321 -2.5052 2.00000
322 -2.4904 2.00000
323 -2.4844 2.00000
324 -2.4697 2.00000
325 -2.4478 2.00000
326 -2.4428 2.00000
327 -2.4241 2.00000
328 -2.4070 2.00000
329 -2.3958 2.00000
330 -2.3870 2.00000
331 -2.3730 2.00000
332 -2.3467 2.00000
333 -2.3413 2.00000
334 -2.3400 2.00000
335 -2.3223 2.00000
336 -2.2992 2.00000
337 -2.2801 2.00000
338 -2.2694 2.00000
339 -2.2631 2.00000
340 -2.2524 2.00000
341 -2.2207 2.00000
342 -2.2098 2.00000
343 -2.2049 2.00000
344 -2.1915 2.00000
345 -2.1832 2.00000
346 -2.1663 2.00000
347 -2.1609 2.00000
348 -2.1473 2.00000
349 -2.1199 2.00000
350 -2.1165 2.00000
351 -2.1060 2.00000
352 -2.0952 2.00000
353 -2.0938 2.00000
354 -2.0631 2.00000
355 -2.0450 2.00000
356 -2.0307 2.00000
357 -2.0214 2.00000
358 -2.0155 2.00000
359 -2.0049 2.00000
360 -2.0028 2.00000
361 -1.9775 2.00000
362 -1.9707 2.00000
363 -1.9597 2.00000
364 -1.9442 2.00000
365 -1.9249 2.00000
366 -1.9183 2.00000
367 -1.9152 2.00000
368 -1.8944 2.00000
369 -1.8736 2.00000
370 -1.8696 2.00000
371 -1.8656 2.00000
372 -1.8456 2.00000
373 -1.8326 2.00000
374 -1.8257 2.00000
375 -1.8114 2.00000
376 -1.8072 2.00000
377 -1.7932 2.00000
378 -1.7886 2.00000
379 -1.7745 2.00000
380 -1.7665 2.00000
381 -1.7552 2.00000
382 -1.7362 2.00000
383 -1.7237 2.00000
384 -1.7116 2.00000
385 -1.7045 2.00000
386 -1.6966 2.00000
387 -1.6904 2.00000
388 -1.6778 2.00000
389 -1.6609 2.00000
390 -1.6520 2.00000
391 -1.6442 2.00000
392 -1.6098 2.00000
393 -1.6043 2.00000
394 -1.5974 2.00000
395 -1.5915 2.00000
396 -1.5781 2.00000
397 -1.5667 2.00000
398 -1.5526 2.00000
399 -1.5416 2.00000
400 -1.5254 2.00000
401 -1.5181 2.00000
402 -1.5057 2.00000
403 -1.4981 2.00000
404 -1.4892 2.00000
405 -1.4737 2.00000
406 -1.4569 2.00000
407 -1.4500 2.00000
408 -1.4363 2.00000
409 -1.4343 2.00000
410 -1.4154 2.00000
411 -1.4084 2.00000
412 -1.3966 2.00000
413 -1.3928 2.00000
414 -1.3648 2.00000
415 -1.3634 2.00000
416 -1.3418 2.00000
417 -1.3319 2.00000
418 -1.3224 2.00000
419 -1.3143 2.00000
420 -1.2963 2.00000
421 -1.2879 2.00000
422 -1.2758 2.00000
423 -1.2682 2.00000
424 -1.2535 2.00000
425 -1.2455 2.00000
426 -1.2259 2.00000
427 -1.2152 2.00000
428 -1.1945 2.00000
429 -1.1877 2.00000
430 -1.1682 2.00000
431 -1.1649 2.00000
432 -1.1583 2.00000
433 -1.1571 2.00000
434 -1.1406 2.00000
435 -1.1320 2.00000
436 -1.1279 2.00000
437 -1.1234 2.00000
438 -1.1095 2.00000
439 -1.0812 2.00000
440 -1.0708 2.00000
441 -1.0613 2.00000
442 -1.0484 2.00000
443 -1.0366 2.00000
444 -1.0302 2.00000
445 -1.0186 2.00000
446 -1.0123 2.00000
447 -0.9986 2.00000
448 -0.9897 2.00000
449 -0.9746 2.00000
450 -0.9698 2.00000
451 -0.9543 2.00000
452 -0.9510 2.00000
453 -0.9332 2.00000
454 -0.9185 2.00000
455 -0.9170 2.00000
456 -0.9099 2.00000
457 -0.8999 2.00000
458 -0.8914 2.00000
459 -0.8719 2.00000
460 -0.8642 2.00000
461 -0.8514 2.00000
462 -0.8427 2.00000
463 -0.8320 2.00000
464 -0.8220 2.00000
465 -0.8150 2.00000
466 -0.8036 2.00000
467 -0.7955 2.00000
468 -0.7814 2.00000
469 -0.7695 2.00000
470 -0.7595 2.00000
471 -0.7415 2.00000
472 -0.7370 2.00000
473 -0.7300 2.00000
474 -0.7206 2.00000
475 -0.7139 2.00000
476 -0.7016 2.00000
477 -0.6897 2.00000
478 -0.6752 2.00000
479 -0.6732 2.00000
480 -0.6513 2.00000
481 -0.6448 2.00000
482 -0.6370 2.00000
483 -0.6274 2.00000
484 -0.6203 2.00000
485 -0.6056 2.00000
486 -0.5916 2.00000
487 -0.5771 2.00000
488 -0.5620 2.00000
489 -0.5552 2.00000
490 -0.5394 2.00000
491 -0.5349 2.00000
492 -0.5210 2.00000
493 -0.5137 2.00000
494 -0.5031 2.00000
495 -0.4859 2.00000
496 -0.4757 2.00000
497 -0.4691 2.00000
498 -0.4506 2.00000
499 -0.4453 2.00000
500 -0.4423 2.00000
501 -0.4311 2.00000
502 -0.4179 2.00000
503 -0.4068 2.00000
504 -0.3989 2.00000
505 -0.3702 2.00000
506 -0.3624 2.00000
507 -0.3511 2.00000
508 -0.3442 2.00000
509 -0.3315 2.00000
510 -0.3061 2.00000
511 -0.2950 2.00000
512 -0.2914 2.00000
513 -0.2849 2.00000
514 -0.2645 2.00000
515 -0.2546 2.00000
516 -0.2436 2.00000
517 -0.2298 2.00000
518 -0.2135 2.00000
519 -0.2059 2.00000
520 -0.1937 2.00000
521 -0.1722 2.00000
522 -0.1538 2.00000
523 -0.1450 2.00000
524 -0.1254 2.00000
525 -0.1228 2.00000
526 -0.0969 2.00000
527 -0.0888 2.00000
528 -0.0705 2.00000
529 -0.0673 2.00000
530 -0.0508 2.00000
531 -0.0339 2.00000
532 -0.0198 2.00000
533 0.0010 2.00000
534 0.0057 2.00000
535 0.0323 2.00000
536 0.0484 2.00000
537 0.0552 2.00000
538 0.0870 2.00000
539 0.1025 2.00000
540 0.1238 2.00000
541 0.1563 2.00000
542 0.1743 2.00000
543 0.1867 2.00000
544 0.1952 2.00000
545 0.2268 2.00000
546 0.2341 2.00000
547 0.2553 2.00000
548 0.2690 2.00000
549 0.2929 2.00000
550 0.3256 2.00000
551 0.3344 2.00000
552 0.3456 2.00000
553 0.3685 2.00000
554 0.3764 2.00000
555 0.3909 2.00000
556 0.4442 2.00000
557 0.4632 2.00000
558 0.4784 2.00000
559 0.4874 2.00000
560 0.5088 2.00000
561 0.5265 2.00000
562 0.5546 2.00000
563 0.6012 2.00000
564 0.6363 2.00000
565 0.6915 2.00000
566 0.7391 2.00000
567 0.8309 2.00000
568 0.9688 2.00014
569 0.9829 2.00020
570 1.1056 2.00403
571 1.1997 2.02173
572 1.3082 2.06635
573 1.3433 2.07035
574 1.4162 1.98921
575 1.4367 1.93082
576 1.4406 1.91717
577 4.3066 -0.00000
578 5.1080 -0.00000
579 5.1866 -0.00000
580 5.2240 -0.00000
581 5.2973 -0.00000
582 5.4683 -0.00000
583 5.4991 -0.00000
584 5.5724 -0.00000
585 5.7101 -0.00000
586 5.7639 -0.00000
587 5.8576 -0.00000
588 5.8645 -0.00000
589 5.9358 -0.00000
590 6.0033 -0.00000
591 6.0396 -0.00000
592 6.0720 -0.00000
593 6.1245 -0.00000
594 6.1663 -0.00000
595 6.2700 -0.00000
596 6.2953 -0.00000
597 6.3595 -0.00000
598 6.3727 -0.00000
599 6.4685 -0.00000
600 6.5093 -0.00000
601 6.5881 -0.00000
602 6.6073 -0.00000
603 6.6891 -0.00000
604 6.7079 -0.00000
605 6.7149 -0.00000
606 6.7745 -0.00000
607 6.8285 -0.00000
608 6.8560 -0.00000
609 6.9190 0.00000
610 6.9870 0.00000
611 7.0394 0.00000
612 7.0512 0.00000
613 7.0887 0.00000
614 7.1049 0.00000
615 7.1640 0.00000
616 7.1744 0.00000
617 7.2175 0.00000
618 7.2195 0.00000
619 7.2612 0.00000
620 7.2911 0.00000
621 7.3601 0.00000
622 7.3932 0.00000
623 7.4512 0.00000
624 7.4689 0.00000
625 7.4825 0.00000
626 7.5064 0.00000
627 7.5311 0.00000
628 7.5616 0.00000
629 7.5705 0.00000
630 7.6329 0.00000
631 7.6492 0.00000
632 7.6670 0.00000
633 7.6886 0.00000
634 7.7359 0.00000
635 7.7596 0.00000
636 7.7942 0.00000
637 7.7979 0.00000
638 7.8255 0.00000
639 7.8624 0.00000
640 7.8800 0.00000
641 7.9188 0.00000
642 7.9286 0.00000
643 7.9721 0.00000
644 8.0106 0.00000
645 8.0248 0.00000
646 8.0613 0.00000
647 8.0852 0.00000
648 8.1409 0.00000
649 8.1669 0.00000
650 8.1757 0.00000
651 8.2022 0.00000
652 8.2292 0.00000
653 8.2493 0.00000
654 8.2928 0.00000
655 8.3164 0.00000
656 8.3468 0.00000
657 8.3505 0.00000
658 8.3715 0.00000
659 8.3951 0.00000
660 8.4138 0.00000
661 8.4614 0.00000
662 8.4820 0.00000
663 8.5038 0.00000
664 8.5309 0.00000
665 8.5404 0.00000
666 8.5722 0.00000
667 8.5816 0.00000
668 8.6023 0.00000
669 8.6216 0.00000
670 8.6415 0.00000
671 8.6614 0.00000
672 8.6686 0.00000
673 8.7015 0.00000
674 8.7210 0.00000
675 8.7349 0.00000
676 8.7705 0.00000
677 8.7858 0.00000
678 8.8152 0.00000
679 8.8357 0.00000
680 8.8407 0.00000
681 8.8749 0.00000
682 8.8984 0.00000
683 8.9103 0.00000
684 8.9157 0.00000
685 8.9197 0.00000
686 8.9410 0.00000
687 8.9456 0.00000
688 8.9825 0.00000
689 8.9929 0.00000
690 9.0243 0.00000
691 9.0435 0.00000
692 9.0539 0.00000
693 9.0569 0.00000
694 9.1066 0.00000
695 9.1447 0.00000
696 9.1536 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.872 26.334 0.003 -0.002 0.002 0.006 -0.003 0.004
26.334 36.751 0.004 -0.002 0.003 0.008 -0.005 0.005
0.003 0.004 4.220 -0.000 -0.001 7.868 -0.001 -0.001
-0.002 -0.002 -0.000 4.218 -0.001 -0.001 7.865 -0.001
0.002 0.003 -0.001 -0.001 4.218 -0.001 -0.001 7.865
0.006 0.008 7.868 -0.001 -0.001 14.681 -0.001 -0.002
-0.003 -0.005 -0.001 7.865 -0.001 -0.001 14.677 -0.002
0.004 0.005 -0.001 -0.001 7.865 -0.002 -0.002 14.676
total augmentation occupancy for first ion, spin component: 1
9.512 -4.801 0.968 0.683 0.820 -0.380 -0.265 -0.314
-4.801 2.600 -0.549 -0.396 -0.468 0.217 0.148 0.176
0.968 -0.549 5.764 0.152 -0.771 -1.871 -0.045 0.281
0.683 -0.396 0.152 3.410 -0.878 -0.045 -1.016 0.315
0.820 -0.468 -0.771 -0.878 4.457 0.280 0.315 -1.386
-0.380 0.217 -1.871 -0.045 0.280 0.633 0.017 -0.104
-0.265 0.148 -0.045 -1.016 0.315 0.017 0.318 -0.115
-0.314 0.176 0.281 0.315 -1.386 -0.104 -0.115 0.451
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13908.84731-13735.90410-14136.15421 324.06952 369.40090 190.35661
Hartree 8546.47109 8766.16265 8724.07148 72.41362 164.11033 65.23176
E(xc) -5219.26144 -5217.84387 -5210.73296 0.96704 0.15134 -0.10802
Local -11362.93246-11745.12583-11276.33924 -362.14572 -506.23430 -240.30939
n-local -1060.74964 -1093.54934 -1198.61305 8.43246 3.33121 3.85446
augment 560.26674 563.79902 564.95737 -2.07825 -1.05158 -0.80840
Kinetic 20701.82084 20711.77346 20687.88687 -46.76051 -35.07437 -21.46911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -314.5861771 -322.0419969 -416.2777423 -5.1018430 -5.3664640 -3.2520972
in kB -157.8001304 -161.5400574 -208.8098169 -2.5591445 -2.6918815 -1.6312902
external PRESSURE = -176.0500016 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.113E+02 -.122E+02 0.201E+02 -.952E+01 0.144E+02 -.181E+02 -.396E+01 -.553E+01 -.293E+01 0.201E-02 -.340E-04 -.285E-02
-.854E+01 -.257E+02 -.504E+01 0.849E+01 0.223E+02 0.654E+01 -.163E+01 0.363E+01 -.211E+01 0.511E-03 0.348E-03 0.754E-04
0.351E+02 0.637E+01 0.184E+02 -.339E+02 -.427E+01 -.155E+02 -.124E+01 -.603E+01 -.273E+01 -.145E-03 0.254E-02 -.427E-03
-.474E+00 -.658E+00 -.349E+01 -.923E+00 -.130E+01 0.510E+01 0.359E+01 0.293E+01 -.267E+01 -.354E-03 0.168E-02 -.521E-04
0.702E+01 -.517E+00 0.129E+02 -.130E+02 0.308E+00 -.186E+02 0.565E+01 -.422E+01 0.399E+01 0.445E-03 0.224E-02 0.174E-02
0.274E+02 -.166E+02 0.266E+02 -.263E+02 0.214E+02 -.323E+02 -.489E+01 -.425E+01 0.428E+01 -.134E-02 -.422E-02 -.710E-02
0.754E+01 0.242E+02 0.224E+02 -.821E+01 -.227E+02 -.177E+02 0.205E+01 -.508E+01 -.397E+01 0.201E-02 0.284E-02 0.767E-03
-.110E+02 0.255E+02 -.760E+01 0.842E+01 -.343E+02 0.926E+01 0.373E+01 0.800E+01 -.279E+01 -.955E-03 -.245E-02 0.197E-02
-.290E+02 0.126E+02 -.169E+02 0.270E+02 -.124E+02 0.124E+02 0.249E+01 -.257E+01 0.548E+01 0.171E-03 0.641E-03 -.114E-02
0.305E+02 0.113E+02 -.317E+02 -.341E+02 -.937E+01 0.366E+02 0.184E+01 -.513E+00 -.401E+01 -.131E-02 0.766E-03 0.870E-03
0.395E+02 -.784E+01 0.458E+01 -.389E+02 0.806E+01 -.301E+01 -.248E+00 -.135E+01 -.779E+00 -.429E-04 -.140E-02 -.821E-03
-.157E+02 0.265E+02 -.289E+02 0.118E+02 -.258E+02 0.266E+02 0.950E+01 0.335E+00 0.553E+01 -.719E-03 -.455E-03 -.682E-03
-.654E+02 0.129E+02 0.200E+02 0.703E+02 -.125E+02 -.221E+02 -.351E+01 -.862E+00 0.160E+01 -.584E-03 -.130E-03 0.137E-02
0.104E+02 0.254E+02 0.936E+00 -.104E+02 -.279E+02 -.189E+01 -.141E+01 0.366E+01 0.208E+01 -.147E-02 0.939E-03 -.728E-03
0.157E+02 0.280E+01 0.342E-01 -.158E+02 -.270E+01 -.221E+00 0.120E+01 0.323E+00 -.107E+00 0.412E-03 -.298E-02 0.100E-02
0.593E+01 0.236E+02 -.738E+01 -.690E+01 -.233E+02 0.675E+01 0.521E+01 0.728E+00 0.942E+00 -.163E-03 -.107E-02 0.772E-03
-.123E+02 -.386E+02 0.156E+02 0.231E+02 0.387E+02 -.177E+02 -.150E+02 0.233E+01 0.405E+01 0.245E-02 -.129E-02 -.993E-03
-.129E+02 0.374E+00 -.232E+02 0.639E+01 0.270E+01 0.293E+02 0.486E+01 -.751E+00 -.449E+01 0.504E-03 -.181E-02 -.917E-03
-.587E+01 -.323E+01 -.147E+02 0.414E+01 0.381E+01 0.121E+02 0.539E+01 -.217E+01 0.179E+01 0.654E-03 -.680E-03 -.876E-03
0.496E+02 -.729E+00 -.377E+02 -.475E+02 -.763E+00 0.320E+02 -.427E+01 0.481E+01 0.793E+01 0.138E-02 -.101E-02 -.197E-02
-.364E+02 -.456E+02 0.403E+02 0.455E+02 0.442E+02 -.385E+02 -.101E+02 0.523E+01 -.301E+01 -.207E-04 -.359E-02 0.671E-03
0.423E+01 0.387E+01 -.276E+02 -.872E+01 -.222E+00 0.330E+02 0.319E+01 -.348E+00 -.398E+01 0.715E-03 0.754E-03 0.433E-03
0.276E+01 -.199E+02 0.150E+02 -.452E+01 0.221E+02 -.150E+02 0.271E+01 -.386E+01 -.760E+00 0.317E-02 0.983E-03 0.192E-02
0.386E+02 -.304E+02 -.280E+02 -.361E+02 0.247E+02 0.241E+02 -.535E+01 0.144E+02 0.373E+01 0.364E-02 0.362E-02 0.644E-02
-.573E+01 -.309E+02 0.299E+02 0.753E+01 0.313E+02 -.267E+02 -.504E+01 -.731E+00 -.401E+01 -.198E-02 -.136E-02 -.588E-03
-.302E+02 -.226E+02 0.708E+01 0.298E+02 0.198E+02 -.521E+01 0.359E+00 0.640E+01 -.141E+01 0.881E-04 -.219E-03 -.126E-02
0.585E+00 0.160E+02 -.147E+01 -.228E+01 -.130E+02 0.186E+00 0.233E+01 -.725E+01 0.168E+01 -.206E-03 0.193E-02 -.135E-02
0.273E+01 0.858E+00 0.205E+02 -.237E+01 -.294E+01 -.169E+02 0.401E+00 0.390E+01 -.577E+01 0.855E-03 0.597E-03 0.277E-03
0.118E+02 -.145E+02 0.489E+01 -.882E+01 0.166E+02 -.322E+01 -.508E+01 -.501E+01 -.259E+01 -.440E-03 0.378E-03 0.433E-03
0.873E+01 -.110E+02 0.306E+02 -.972E+01 0.170E+02 -.368E+02 -.297E+00 -.399E+01 0.490E+01 -.231E-02 -.158E-02 0.159E-02
0.197E+02 0.167E+02 0.232E+01 -.206E+02 -.145E+02 -.169E+01 0.125E+01 -.441E+01 -.600E+00 -.179E-02 0.141E-02 0.122E-02
0.777E+01 0.467E+02 -.140E+02 -.873E+01 -.551E+02 0.144E+02 0.164E+01 0.742E+01 -.207E+01 -.194E-02 0.257E-02 -.146E-03
-.420E+02 0.218E+02 -.197E+02 0.405E+02 -.195E+02 0.166E+02 0.377E+01 -.888E+01 0.386E+01 -.107E-02 0.154E-02 -.510E-03
0.302E+02 0.207E+02 -.678E+01 -.265E+02 -.201E+02 0.416E+01 -.689E+01 0.721E-03 0.259E+01 0.833E-03 0.867E-03 0.141E-04
0.275E+01 0.754E+01 -.115E+02 0.291E+01 -.103E+02 0.199E+02 -.422E+01 0.653E+00 -.646E+01 0.296E-03 0.901E-04 -.199E-02
0.248E+02 0.190E+02 0.208E+02 -.344E+02 -.208E+02 -.227E+02 0.120E+02 0.130E+01 0.267E+01 0.790E-03 0.236E-03 -.832E-03
-.176E+02 0.161E+02 -.207E+02 0.187E+02 -.158E+02 0.166E+02 -.120E+01 -.182E+01 0.533E+01 -.174E-03 0.795E-03 0.117E-02
-.214E+01 0.620E+01 -.434E+01 0.169E+01 -.927E+01 0.481E+01 -.305E+01 0.578E+01 -.199E+00 -.572E-03 0.300E-02 0.498E-04
0.273E+01 -.944E+01 0.601E+01 -.405E+01 0.924E+01 -.542E+01 0.352E+01 -.638E+00 -.176E+01 -.298E-03 -.119E-02 0.199E-02
0.794E+01 0.235E+02 -.282E+01 -.755E+01 -.231E+02 0.225E+01 0.162E+01 0.395E+00 0.726E+00 -.612E-03 0.302E-03 0.361E-03
0.143E+02 -.315E+02 -.174E+01 -.107E+02 0.296E+02 0.203E+01 -.924E+01 0.360E+01 -.129E+00 -.126E-02 -.288E-03 -.114E-02
-.193E+02 0.323E+01 -.689E+00 0.188E+02 -.508E+01 0.148E+01 0.453E+00 0.465E+01 -.171E-01 0.417E-03 -.922E-03 -.835E-03
-.132E+02 -.221E+01 0.525E+00 0.129E+02 0.297E+01 -.788E+00 0.278E+01 -.277E+01 0.447E+00 0.588E-03 -.139E-02 -.232E-02
0.430E+02 -.123E+02 -.197E+02 -.400E+02 0.103E+02 0.164E+02 -.558E+01 0.580E+01 0.392E+01 0.199E-03 -.932E-03 -.828E-03
0.119E+02 -.217E+02 -.893E+01 -.931E+01 0.216E+02 0.784E+01 -.783E+01 0.735E+00 0.214E+01 0.449E-03 -.128E-02 0.775E-03
-.243E+01 0.186E+01 0.115E+02 0.602E+01 -.352E+01 -.935E+01 -.778E+01 0.320E+01 -.409E+01 -.146E-02 -.169E-02 0.518E-03
-.239E+02 -.180E+02 0.351E+01 0.226E+02 0.187E+02 -.356E+01 0.507E+01 -.361E+01 -.177E+00 -.144E-02 -.290E-04 0.339E-02
0.286E+02 -.357E+02 0.794E+01 -.263E+02 0.323E+02 -.681E+01 -.444E+01 0.968E+01 -.242E+01 -.250E-02 -.228E-02 0.116E-02
-.651E+01 0.827E+01 0.313E+02 0.726E+01 -.571E+01 -.282E+02 -.217E+01 -.818E+01 -.519E+01 -.105E-02 0.770E-03 0.255E-02
-.498E+02 -.154E+01 -.386E+01 0.572E+02 -.586E+00 0.656E+01 -.598E+01 0.165E+01 -.396E+01 -.962E-03 0.167E-02 -.758E-03
0.216E+02 -.178E+02 0.101E+01 -.218E+02 0.192E+02 -.836E+00 -.548E+00 -.261E+01 0.287E+00 0.485E-03 0.191E-02 0.120E-02
-.197E+02 0.423E+01 0.403E+01 0.175E+02 -.729E+01 -.357E+01 0.383E+01 0.451E+01 -.148E+01 -.131E-04 0.214E-02 0.897E-03
0.150E+02 0.613E+01 0.158E+00 -.120E+02 -.412E+01 0.168E+01 -.698E+01 -.616E+01 -.154E+01 0.186E-03 0.191E-02 -.180E-02
0.250E+02 -.598E+02 0.232E+02 -.232E+02 0.605E+02 -.273E+02 -.346E+01 0.400E+01 0.331E+01 0.520E-02 0.911E-04 0.314E-02
0.530E+01 0.252E+02 -.317E+01 -.770E+01 -.227E+02 0.313E+01 0.307E+01 -.595E+01 0.795E+00 0.360E-03 0.306E-02 -.186E-02
-.273E+02 0.610E+02 -.836E+01 0.232E+02 -.683E+02 0.928E+01 0.633E+01 0.400E+01 -.200E+01 0.294E-02 0.566E-02 -.111E-02
-.242E+02 0.171E+02 -.334E+02 0.237E+02 -.151E+02 0.293E+02 0.541E+00 -.367E+01 0.581E+01 0.647E-03 0.149E-02 0.296E-03
0.105E+02 0.255E+00 -.296E+01 -.663E+01 -.447E+01 0.176E+01 -.679E+01 0.706E+01 0.187E+00 -.421E-03 0.136E-02 0.262E-03
0.564E+01 -.131E+01 0.378E+01 -.645E+01 0.258E+01 -.321E+01 0.366E+01 -.322E+01 -.917E+00 -.159E-03 -.692E-03 -.870E-04
-.390E+01 0.228E+02 0.133E+02 0.281E+01 -.239E+02 -.120E+02 0.365E+01 0.223E+01 -.102E+01 -.695E-04 -.128E-02 0.809E-04
-.293E+02 0.187E+02 -.250E+02 0.290E+02 -.175E+02 0.209E+02 0.209E+00 -.368E+01 0.458E+01 0.117E-02 0.986E-03 0.253E-03
-.776E+00 -.182E+01 0.353E+00 0.702E+00 -.250E+01 -.602E+00 -.153E+01 0.705E+01 0.767E+00 0.137E-02 0.248E-02 -.543E-03
0.211E+02 -.183E+02 -.118E+02 -.201E+02 0.177E+02 0.114E+02 0.312E+00 0.282E+00 0.395E+00 0.401E-04 -.190E-02 0.254E-03
0.643E+01 0.397E+02 -.126E+01 -.664E+01 -.371E+02 0.267E+01 0.242E+01 -.328E+01 -.270E+01 0.465E-03 -.163E-02 -.771E-04
-.100E+02 -.307E+02 0.183E+02 0.234E+02 0.292E+02 -.198E+02 -.176E+02 0.221E+01 0.357E+01 -.174E-02 -.243E-02 0.913E-03
-.158E+02 0.347E-01 0.261E+02 0.161E+02 -.470E+00 -.240E+02 -.317E+01 0.296E+01 -.344E+01 -.627E-03 -.279E-02 -.489E-03
-.172E+02 -.189E+02 -.157E+01 0.165E+02 0.178E+02 -.124E+00 0.313E+01 0.128E+01 0.283E+01 -.109E-02 -.137E-02 0.927E-03
0.251E+02 -.497E+01 -.855E+01 -.231E+02 0.556E+01 0.765E+01 -.509E+00 0.552E+00 0.941E+00 -.110E-02 -.892E-03 -.273E-03
0.561E+01 -.149E+02 -.130E+01 -.352E+01 0.161E+02 0.180E+01 -.488E+01 -.148E+01 -.377E+00 -.763E-03 -.242E-02 -.606E-03
0.355E+01 -.191E+02 -.775E-01 -.824E+01 0.204E+02 0.980E+01 0.198E+01 0.152E+01 -.972E+01 0.106E-02 -.377E-02 0.290E-03
-.935E+01 -.317E+02 -.145E+02 0.852E+01 0.329E+02 0.128E+02 0.314E+01 -.114E+01 0.276E+01 -.117E-02 -.127E-02 -.143E-02
0.633E+02 -.232E+02 -.557E+01 -.587E+02 0.193E+02 0.319E+01 -.715E+01 0.129E+02 0.643E+00 0.342E-03 -.306E-02 -.453E-03
0.817E+01 -.558E+02 -.652E+02 -.638E+01 0.684E+02 0.784E+02 -.195E+01 -.128E+02 -.137E+02 0.187E-02 -.844E-04 -.236E-02
0.304E+02 -.298E+01 0.597E+02 -.349E+02 -.185E+02 -.752E+02 0.462E+01 0.243E+02 0.156E+02 0.159E-03 0.799E-03 -.109E-02
0.655E+01 -.536E+02 0.822E+02 -.335E+01 0.752E+02 -.942E+02 -.409E+01 -.206E+02 0.136E+02 0.185E-02 0.182E-02 -.241E-02
0.279E+02 0.291E+02 -.103E+03 -.314E+02 -.421E+02 0.120E+03 0.388E+01 0.133E+02 -.182E+02 -.176E-02 0.256E-02 0.827E-03
0.536E+02 0.150E+02 0.631E+02 -.718E+02 -.178E+02 -.769E+02 0.179E+02 0.234E+01 0.159E+02 -.727E-03 0.220E-02 -.173E-02
0.545E+02 0.271E+02 -.905E+02 -.733E+02 -.356E+02 0.105E+03 0.197E+02 0.905E+01 -.146E+02 -.126E-02 0.328E-02 -.170E-03
0.135E+02 -.746E+02 -.772E+02 -.282E+01 0.840E+02 0.893E+02 -.126E+02 -.872E+01 -.102E+02 0.792E-03 0.213E-02 0.190E-02
-.135E+02 -.928E+02 -.263E+02 0.243E+02 0.105E+03 0.374E+02 -.106E+02 -.115E+02 -.123E+02 0.416E-02 0.284E-02 0.575E-02
0.228E+02 -.403E+02 0.524E+02 -.320E+02 0.574E+02 -.632E+02 0.844E+01 -.143E+02 0.133E+02 0.455E-03 0.511E-02 0.218E-02
0.421E+01 0.801E+02 -.579E+02 -.204E+01 -.985E+02 0.752E+02 -.236E+01 0.197E+02 -.187E+02 -.302E-02 -.953E-03 -.273E-02
0.503E+02 0.395E+02 0.377E+02 -.612E+02 -.559E+02 -.487E+02 0.113E+02 0.184E+02 0.123E+02 -.337E-02 0.412E-03 0.513E-02
0.289E+02 0.191E+02 -.644E+02 -.442E+02 -.222E+02 0.792E+02 0.162E+02 0.398E+01 -.161E+02 0.474E-02 -.329E-03 0.233E-02
-.776E+01 -.767E+01 -.481E+02 0.224E+02 0.342E+01 0.644E+02 -.166E+02 0.434E+01 -.155E+02 0.131E-02 -.234E-02 -.905E-02
-.631E+02 -.402E+02 0.541E+02 0.850E+02 0.389E+02 -.602E+02 -.177E+02 0.286E+01 0.878E+01 0.115E-01 0.157E-02 -.160E-02
-.222E+02 -.205E+02 -.385E+02 0.343E+02 0.380E+02 0.486E+02 -.117E+02 -.152E+02 -.124E+02 -.707E-03 0.244E-02 -.158E-02
-.378E+01 0.605E+02 0.308E+02 0.104E+02 -.712E+02 -.458E+02 -.722E+01 0.114E+02 0.155E+02 -.133E-02 0.550E-03 -.477E-03
0.537E+02 -.228E+02 0.648E+02 -.680E+02 0.333E+02 -.807E+02 0.147E+02 -.101E+02 0.170E+02 0.157E-03 -.147E-02 -.184E-02
0.473E+02 0.399E+02 -.637E+02 -.645E+02 -.481E+02 0.741E+02 0.178E+02 0.636E+01 -.123E+02 -.108E-02 -.298E-02 -.365E-03
0.654E+01 -.429E+02 0.596E+02 -.178E+02 0.585E+02 -.646E+02 0.118E+02 -.161E+02 0.383E+01 -.441E-04 -.435E-03 -.272E-02
0.683E+02 0.749E+02 -.701E+02 -.924E+02 -.922E+02 0.772E+02 0.208E+02 0.180E+02 -.881E+01 -.165E-02 -.170E-02 -.967E-03
-.832E+02 0.858E+02 0.582E+02 0.105E+03 -.103E+03 -.691E+02 -.223E+02 0.180E+02 0.114E+02 -.140E-02 0.206E-02 0.933E-03
-.499E+02 0.347E+01 -.431E+02 0.621E+02 0.903E+01 0.572E+02 -.128E+02 -.121E+02 -.149E+02 0.442E-03 0.149E-02 0.213E-02
-.142E+01 0.761E+02 0.650E+02 0.956E+01 -.871E+02 -.829E+02 -.890E+01 0.114E+02 0.190E+02 -.133E-02 0.865E-04 0.859E-03
0.264E+02 0.450E+01 0.751E+02 -.385E+02 0.641E+01 -.959E+02 0.122E+02 -.112E+02 0.226E+02 -.115E-02 -.309E-02 0.125E-02
0.525E+02 0.215E+02 -.715E+02 -.679E+02 -.309E+02 0.878E+02 0.159E+02 0.862E+01 -.180E+02 0.114E-02 -.997E-03 0.481E-03
0.473E+02 -.298E+02 0.511E+02 -.664E+02 0.432E+02 -.578E+02 0.184E+02 -.147E+02 0.792E+01 -.280E-03 -.235E-02 0.292E-02
0.368E+02 0.719E+02 -.577E+02 -.553E+02 -.865E+02 0.639E+02 0.182E+02 0.151E+02 -.671E+01 0.721E-04 -.312E-02 0.168E-02
-.275E+02 -.103E+02 -.358E+02 0.467E+02 0.229E+02 0.408E+02 -.200E+02 -.138E+02 -.567E+01 -.462E-03 0.769E-03 -.272E-02
-.237E+02 0.821E+02 0.726E+02 0.393E+02 -.987E+02 -.852E+02 -.177E+02 0.169E+02 0.117E+02 0.172E-02 0.249E-02 -.188E-02
-.403E+02 -.542E+02 -.524E+02 0.573E+02 0.653E+02 0.727E+02 -.185E+02 -.126E+02 -.200E+02 0.154E-02 -.202E-02 -.234E-02
-.362E+02 0.383E+02 0.411E+02 0.495E+02 -.528E+02 -.554E+02 -.126E+02 0.134E+02 0.151E+02 0.147E-02 -.131E-02 -.341E-02
0.163E+02 -.129E+02 0.650E+02 -.174E+02 0.185E+02 -.815E+02 0.117E+01 -.693E+01 0.171E+02 0.393E-02 -.114E-02 -.717E-03
0.190E+02 0.634E+02 -.498E+02 -.218E+02 -.811E+02 0.509E+02 0.183E+01 0.140E+02 -.218E+01 0.167E-02 -.990E-03 -.914E-03
0.519E+02 -.476E+02 0.816E+02 -.688E+02 0.641E+02 -.966E+02 0.194E+02 -.158E+02 0.127E+02 0.185E-02 -.173E-02 -.395E-02
0.582E+02 0.201E+02 -.577E+02 -.768E+02 -.315E+02 0.662E+02 0.195E+02 0.127E+02 -.937E+01 0.414E-03 -.137E-02 -.243E-02
-.714E+02 0.312E+02 0.739E+02 0.921E+02 -.440E+02 -.841E+02 -.206E+02 0.131E+02 0.107E+02 -.813E-03 -.513E-02 -.359E-03
-.623E+02 -.204E+02 -.685E+02 0.790E+02 0.240E+02 0.911E+02 -.187E+02 -.780E+01 -.196E+02 0.148E-02 -.551E-02 0.256E-02
-.433E+02 0.660E+02 0.390E+02 0.602E+02 -.897E+02 -.519E+02 -.144E+02 0.170E+02 0.156E+02 0.103E-02 0.416E-02 0.598E-02
0.404E+02 -.420E+02 0.523E+02 -.536E+02 0.455E+02 -.625E+02 0.142E+02 -.405E+01 0.110E+02 0.397E-03 -.221E-02 0.179E-02
-.294E+02 0.232E+02 -.247E+02 0.399E+02 -.381E+02 0.191E+02 -.115E+02 0.106E+02 0.449E+01 -.386E-03 0.206E-02 0.164E-03
0.392E+02 -.645E+02 0.716E+02 -.598E+02 0.766E+02 -.825E+02 0.208E+02 -.124E+02 0.105E+02 0.123E-02 0.155E-02 0.111E-01
0.464E+02 0.288E+02 -.756E+02 -.634E+02 -.404E+02 0.884E+02 0.183E+02 0.123E+02 -.132E+02 0.753E-02 0.176E-02 0.492E-02
-.317E+02 0.386E+02 0.406E+02 0.465E+02 -.526E+02 -.444E+02 -.141E+02 0.139E+02 0.379E+01 0.393E-02 -.348E-02 0.277E-03
0.857E+01 -.592E+02 -.691E+02 -.148E+02 0.754E+02 0.838E+02 0.638E+01 -.173E+02 -.147E+02 -.192E-03 -.240E-02 -.258E-02
0.253E+02 0.330E+02 0.437E+02 -.373E+02 -.550E+02 -.499E+02 0.134E+02 0.216E+02 0.746E+01 0.111E-02 -.458E-03 -.493E-03
-.484E+02 -.410E+02 0.774E+02 0.610E+02 0.610E+02 -.863E+02 -.135E+02 -.212E+02 0.955E+01 -.149E-02 0.899E-03 -.831E-03
-.238E+02 0.363E+02 -.735E+02 0.312E+02 -.510E+02 0.893E+02 -.730E+01 0.168E+02 -.158E+02 0.181E-02 0.160E-02 0.647E-04
0.426E+02 -.576E+01 0.634E+02 -.603E+02 0.442E+01 -.779E+02 0.185E+02 0.134E+01 0.163E+02 0.507E-03 0.174E-02 0.158E-02
0.228E+02 -.213E+02 -.728E+02 -.344E+02 0.284E+02 0.904E+02 0.130E+02 -.773E+01 -.181E+02 0.720E-03 0.157E-02 -.369E-03
-.524E+02 -.708E+01 -.862E+02 0.699E+02 0.251E+01 0.104E+03 -.182E+02 0.482E+01 -.189E+02 -.156E-04 0.214E-03 -.162E-02
-.613E+02 -.184E+02 0.343E+02 0.853E+02 0.141E+02 -.435E+02 -.215E+02 0.581E+01 0.116E+02 0.194E-02 -.259E-03 -.124E-03
0.347E+01 -.673E+02 -.652E+02 -.603E+01 0.860E+02 0.763E+02 0.322E+01 -.183E+02 -.123E+02 -.240E-02 -.206E-03 0.287E-02
-.295E+02 -.526E+02 0.456E+02 0.395E+02 0.754E+02 -.539E+02 -.113E+02 -.227E+02 0.980E+01 -.101E-02 0.199E-02 0.106E-02
-.133E+01 0.839E+02 -.714E+02 0.254E+01 -.104E+03 0.882E+02 -.111E+01 0.208E+02 -.176E+02 -.196E-02 0.443E-02 0.225E-03
0.346E+02 0.763E+02 0.433E+02 -.446E+02 -.959E+02 -.550E+02 0.105E+02 0.216E+02 0.125E+02 -.129E-02 0.338E-02 -.167E-02
0.254E+02 -.754E+01 -.575E+02 -.356E+02 0.172E+02 0.719E+02 0.106E+02 -.967E+01 -.153E+02 -.407E-02 0.284E-02 0.379E-03
-.347E+02 0.145E+02 -.204E+02 0.484E+02 -.262E+02 0.333E+02 -.136E+02 0.115E+02 -.135E+02 -.408E-02 -.227E-02 0.188E-02
-.657E+02 -.782E+02 0.608E+02 0.836E+02 0.919E+02 -.631E+02 -.116E+02 -.116E+02 0.490E+01 -.799E-02 -.484E-02 -.496E-02
0.107E+02 -.229E+02 -.144E+02 -.179E+02 0.422E+02 0.874E+01 0.834E+01 -.162E+02 0.404E+01 -.125E-02 0.276E-02 -.249E-02
-.114E+02 0.431E+02 0.750E+02 0.172E+02 -.518E+02 -.931E+02 -.607E+01 0.923E+01 0.194E+02 0.183E-02 0.445E-03 0.108E-03
0.239E+02 -.552E+02 0.258E+02 -.356E+02 0.747E+02 -.349E+02 0.986E+01 -.147E+02 0.113E+02 -.538E-03 0.113E-02 -.260E-02
0.539E+02 0.598E+02 -.489E+02 -.723E+02 -.732E+02 0.654E+02 0.197E+02 0.134E+02 -.175E+02 0.111E-02 -.848E-03 -.576E-03
0.602E+02 -.314E+02 0.460E+02 -.801E+02 0.468E+02 -.512E+02 0.193E+02 -.164E+02 0.646E+01 -.539E-04 -.125E-03 -.148E-02
-.445E+02 0.160E+02 -.477E+02 0.656E+02 -.120E+02 0.583E+02 -.205E+02 -.465E+01 -.123E+02 0.148E-02 0.121E-02 0.515E-03
-.221E+02 0.610E+02 0.651E+02 0.387E+02 -.717E+02 -.800E+02 -.181E+02 0.107E+02 0.137E+02 -.796E-04 0.158E-02 0.138E-02
0.563E+02 0.625E+01 -.350E+02 -.699E+02 0.125E+02 0.393E+02 0.150E+02 -.187E+02 -.513E+01 -.212E-02 0.209E-02 0.203E-02
-.283E+02 0.579E+02 0.491E+02 0.369E+02 -.693E+02 -.630E+02 -.899E+01 0.114E+02 0.152E+02 -.520E-03 0.326E-02 -.159E-04
0.154E+02 -.333E+02 0.652E+02 -.217E+02 0.496E+02 -.809E+02 0.647E+01 -.158E+02 0.173E+02 -.288E-03 -.759E-03 0.241E-02
0.278E+02 0.335E+02 -.594E+02 -.401E+02 -.453E+02 0.763E+02 0.132E+02 0.126E+02 -.182E+02 -.153E-02 -.830E-03 0.187E-03
0.345E+02 -.367E+02 0.438E+02 -.522E+02 0.510E+02 -.511E+02 0.184E+02 -.154E+02 0.797E+01 -.432E-03 -.185E-02 0.991E-03
0.276E+02 0.688E+02 -.451E+02 -.446E+02 -.863E+02 0.502E+02 0.178E+02 0.188E+02 -.514E+01 -.138E-02 0.234E-03 0.194E-02
-.640E+02 0.104E+02 -.750E+02 0.835E+02 -.452E+01 0.864E+02 -.195E+02 -.675E+01 -.127E+02 -.303E-03 0.315E-02 -.607E-03
-.300E+02 0.775E+02 0.796E+02 0.459E+02 -.921E+02 -.946E+02 -.184E+02 0.146E+02 0.132E+02 -.251E-02 0.267E-02 -.123E-02
-.373E+02 -.202E+02 -.895E+02 0.484E+02 0.313E+02 0.114E+03 -.119E+02 -.121E+02 -.254E+02 0.341E-03 0.313E-03 -.260E-02
-.206E+02 0.547E+02 0.570E+02 0.308E+02 -.732E+02 -.712E+02 -.962E+01 0.158E+02 0.165E+02 0.251E-03 -.957E-03 -.208E-02
0.101E+02 -.286E+02 0.628E+02 -.164E+02 0.379E+02 -.784E+02 0.722E+01 -.103E+02 0.167E+02 -.177E-02 -.125E-02 -.413E-02
-.159E+02 0.211E+02 -.589E+02 0.179E+02 -.421E+02 0.691E+02 -.264E+01 0.198E+02 -.119E+02 0.174E-03 -.711E-03 -.188E-02
0.306E+02 -.626E+02 0.684E+02 -.491E+02 0.785E+02 -.820E+02 0.206E+02 -.160E+02 0.123E+02 -.120E-02 -.217E-02 0.240E-06
0.274E+02 0.174E+02 -.580E+02 -.435E+02 -.264E+02 0.696E+02 0.172E+02 0.991E+01 -.126E+02 0.100E-02 -.112E-02 -.276E-02
-.474E+02 -.604E+02 -.507E+02 0.698E+02 0.775E+02 0.552E+02 -.207E+02 -.186E+02 -.615E+01 0.425E-03 -.155E-02 -.276E-03
-.154E+02 0.353E+02 0.445E+02 0.279E+02 -.472E+02 -.458E+02 -.114E+02 0.126E+02 0.143E+01 0.193E-02 -.204E-02 0.574E-03
-.283E+02 -.421E+02 -.664E+02 0.370E+02 0.548E+02 0.858E+02 -.938E+01 -.140E+02 -.205E+02 0.292E-04 -.218E-02 0.306E-02
-.242E+02 0.477E+02 0.513E+02 0.297E+02 -.723E+02 -.636E+02 -.445E+01 0.200E+02 0.153E+02 -.292E-02 -.386E-02 0.138E-02
0.123E+02 -.436E+02 0.615E+02 -.197E+02 0.530E+02 -.767E+02 0.850E+01 -.104E+02 0.163E+02 0.617E-03 -.421E-03 0.218E-02
-.486E+02 -.138E+02 -.343E+02 0.609E+02 0.812E+00 0.386E+02 -.129E+02 0.126E+02 -.424E+01 -.424E-02 -.419E-02 0.127E-02
0.372E+02 -.592E+02 0.565E+02 -.576E+02 0.682E+02 -.701E+02 0.216E+02 -.984E+01 0.142E+02 -.278E-02 -.241E-02 -.712E-04
0.974E+01 -.138E+02 -.609E+02 -.240E+02 0.940E+01 0.747E+02 0.159E+02 0.477E+01 -.150E+02 -.608E-02 -.123E-02 0.417E-02
-.506E+02 -.632E+02 -.338E+02 0.728E+02 0.804E+02 0.347E+02 -.196E+02 -.185E+02 -.269E+01 -.298E-02 -.175E-02 0.696E-03
-.962E+01 0.250E+02 0.401E+02 0.236E+02 -.325E+02 -.438E+02 -.139E+02 0.772E+01 0.408E+01 -.129E-02 0.883E-03 -.688E-03
-.265E+01 -.318E+02 -.723E+02 0.450E+00 0.434E+02 0.895E+02 0.181E+01 -.133E+02 -.176E+02 -.152E-02 -.821E-03 0.294E-02
-.581E+02 0.297E+02 0.335E+02 0.741E+02 -.442E+02 -.463E+02 -.174E+02 0.151E+02 0.140E+02 -.112E-02 0.312E-02 -.115E-03
-.437E+02 -.668E+02 0.853E+02 0.551E+02 0.911E+02 -.969E+02 -.122E+02 -.219E+02 0.128E+02 0.912E-04 0.350E-02 0.329E-02
0.154E+02 0.514E+02 -.552E+02 -.264E+02 -.658E+02 0.678E+02 0.111E+02 0.140E+02 -.138E+02 0.167E-03 0.357E-02 0.316E-03
0.431E+02 -.260E+02 0.505E+02 -.638E+02 0.340E+02 -.589E+02 0.211E+02 -.899E+01 0.969E+01 -.442E-03 0.402E-02 0.138E-02
0.349E+02 0.454E+02 -.696E+02 -.536E+02 -.592E+02 0.803E+02 0.197E+02 0.147E+02 -.108E+02 0.299E-03 0.262E-02 0.160E-02
-.744E+02 -.257E+02 -.710E+02 0.963E+02 0.294E+02 0.853E+02 -.225E+02 -.356E+01 -.148E+02 -.352E-03 0.351E-02 -.168E-02
-.514E+02 -.265E+02 0.429E+02 0.676E+02 0.297E+02 -.546E+02 -.165E+02 -.306E+01 0.131E+02 -.128E-03 0.109E-02 -.181E-02
-.124E+02 -.607E+02 -.624E+02 0.141E+02 0.772E+02 0.755E+02 -.156E+01 -.169E+02 -.149E+02 -.124E-02 0.735E-03 -.346E-02
-.283E+02 -.171E+02 0.356E+02 0.335E+02 0.387E+02 -.415E+02 -.590E+01 -.212E+02 0.710E+01 0.901E-03 0.420E-02 -.275E-02
-.164E+02 0.950E+02 -.653E+02 0.184E+02 -.116E+03 0.830E+02 -.221E+01 0.224E+02 -.184E+02 0.436E-02 0.710E-02 0.205E-03
0.386E+02 0.323E+02 0.421E+02 -.572E+02 -.366E+02 -.511E+02 0.186E+02 0.495E+01 0.989E+01 0.451E-02 0.613E-02 -.171E-02
0.182E+02 0.203E+01 -.585E+02 -.356E+02 0.326E+01 0.719E+02 0.163E+02 -.403E+01 -.152E+02 0.162E-04 0.785E-02 -.257E-02
-.251E+02 -.236E+01 -.599E+02 0.376E+02 -.295E+01 0.798E+02 -.153E+02 0.612E+01 -.186E+02 0.170E-02 0.430E-03 0.473E-02
-.329E+02 -.467E+02 0.736E+02 0.448E+02 0.593E+02 -.842E+02 -.106E+02 -.130E+02 0.128E+02 -.309E-02 0.166E-04 0.305E-02
-.754E+01 -.448E+02 -.420E+02 0.956E+01 0.654E+02 0.543E+02 -.154E+01 -.195E+02 -.147E+02 0.129E-02 0.325E-02 0.931E-03
-.443E+02 0.617E+02 0.556E+02 0.582E+02 -.748E+02 -.677E+02 -.149E+02 0.128E+02 0.139E+02 -.384E-03 -.121E-03 0.805E-03
0.347E+02 -.138E+02 0.601E+02 -.475E+02 0.257E+02 -.761E+02 0.134E+02 -.122E+02 0.172E+02 0.321E-04 -.534E-04 -.136E-03
0.360E+02 0.539E+02 -.451E+02 -.498E+02 -.663E+02 0.619E+02 0.144E+02 0.121E+02 -.183E+02 -.832E-03 -.403E-02 -.432E-03
0.369E+02 -.388E+02 0.422E+02 -.532E+02 0.557E+02 -.430E+02 0.167E+02 -.185E+02 0.107E+01 -.103E-02 -.284E-02 -.264E-03
0.320E+02 0.621E+02 -.360E+02 -.499E+02 -.773E+02 0.401E+02 0.178E+02 0.164E+02 -.481E+01 0.684E-03 -.876E-03 0.732E-05
-.662E+02 0.143E+02 -.595E+02 0.864E+02 -.696E+01 0.698E+02 -.200E+02 -.847E+01 -.115E+02 0.114E-02 0.724E-03 0.767E-04
-.425E+02 0.531E+02 0.805E+02 0.639E+02 -.610E+02 -.950E+02 -.223E+02 0.809E+01 0.146E+02 0.181E-02 0.160E-02 0.232E-03
0.427E+02 -.809E+01 -.426E+02 -.568E+02 0.292E+02 0.463E+02 0.154E+02 -.196E+02 -.514E+01 0.147E-02 0.384E-02 -.142E-02
-.284E+02 0.602E+02 0.459E+02 0.385E+02 -.697E+02 -.604E+02 -.110E+02 0.965E+01 0.159E+02 0.212E-02 0.111E-02 -.691E-03
0.289E+02 -.311E+02 0.709E+02 -.370E+02 0.476E+02 -.896E+02 0.815E+01 -.161E+02 0.197E+02 0.112E-02 -.140E-02 0.400E-03
0.523E+02 0.208E+02 -.806E+02 -.690E+02 -.267E+02 0.100E+03 0.174E+02 0.595E+01 -.205E+02 -.644E-04 -.444E-02 -.648E-04
0.336E+02 -.406E+02 0.316E+02 -.498E+02 0.596E+02 -.360E+02 0.165E+02 -.206E+02 0.512E+01 0.522E-04 -.509E-02 0.142E-03
0.200E+02 0.716E+02 -.643E+02 -.347E+02 -.897E+02 0.683E+02 0.153E+02 0.190E+02 -.375E+01 0.288E-03 -.119E-02 0.902E-05
-.435E+02 -.154E+02 -.506E+02 0.624E+02 0.277E+02 0.586E+02 -.193E+02 -.137E+02 -.907E+01 0.131E-02 0.164E-02 -.732E-04
-.368E+02 0.550E+02 0.496E+02 0.551E+02 -.660E+02 -.612E+02 -.195E+02 0.111E+02 0.112E+02 0.811E-03 0.466E-02 0.603E-03
-.630E+02 -.444E+02 -.438E+02 0.836E+02 0.557E+02 0.583E+02 -.227E+02 -.118E+02 -.150E+02 -.109E-02 -.263E-02 0.931E-03
-.372E+02 0.190E+02 0.675E+02 0.491E+02 -.288E+02 -.830E+02 -.125E+02 0.943E+01 0.170E+02 -.175E-02 -.315E-02 -.116E-02
-.275E+01 -.220E+02 0.795E+02 -.194E+01 0.284E+02 -.999E+02 0.524E+01 -.806E+01 0.208E+02 -.272E-02 -.262E-02 0.234E-02
0.267E+02 -.163E+02 -.653E+02 -.353E+02 0.675E+01 0.828E+02 0.863E+01 0.103E+02 -.188E+02 -.257E-02 -.547E-03 -.163E-02
0.358E+02 -.590E+02 0.477E+02 -.544E+02 0.726E+02 -.549E+02 0.187E+02 -.142E+02 0.777E+01 -.800E-03 -.108E-02 0.214E-03
0.175E+02 0.183E+02 -.320E+02 -.353E+02 -.306E+02 0.362E+02 0.181E+02 0.137E+02 -.498E+01 -.222E-02 -.152E-02 -.126E-03
-.399E+02 -.613E+02 -.609E+02 0.596E+02 0.756E+02 0.699E+02 -.201E+02 -.153E+02 -.932E+01 -.187E-02 -.402E-02 -.105E-02
-.295E+02 0.304E+02 0.529E+02 0.460E+02 -.433E+02 -.596E+02 -.174E+02 0.140E+02 0.724E+01 0.251E-03 -.278E-02 -.740E-03
-.202E+02 -.518E+02 -.788E+02 0.293E+02 0.653E+02 0.979E+02 -.998E+01 -.143E+02 -.203E+02 -.710E-03 -.465E-02 -.968E-04
-.351E+02 0.647E+02 0.196E+02 0.535E+02 -.874E+02 -.304E+02 -.162E+02 0.159E+02 0.141E+02 0.120E-02 -.538E-02 0.248E-03
0.666E+01 -.714E+02 0.605E+02 -.108E+02 0.836E+02 -.797E+02 0.461E+01 -.131E+02 0.198E+02 -.126E-02 -.200E-02 -.181E-02
0.227E+01 0.292E+02 -.300E+02 0.500E+01 -.433E+02 0.219E+02 -.912E+01 0.684E+01 0.629E+01 0.530E-02 -.540E-02 0.203E-02
0.517E+02 -.119E+03 0.706E+02 -.673E+02 0.142E+03 -.747E+02 0.158E+02 -.248E+02 0.353E+01 0.363E-02 -.673E-03 -.928E-03
0.417E+02 -.271E+01 -.534E+02 -.587E+02 -.503E+01 0.605E+02 0.179E+02 0.844E+01 -.792E+01 -.227E-02 -.407E-02 -.126E-02
-.728E+02 0.362E+02 0.401E+02 0.965E+02 -.500E+02 -.454E+02 -.226E+02 0.147E+02 0.689E+01 -.178E-02 -.366E-02 0.446E-03
0.830E+01 -.140E+02 0.155E+02 -.731E+01 0.150E+02 -.137E+02 -.946E+00 -.404E+01 -.246E+01 -.335E-03 0.238E-02 -.248E-03
0.132E+02 -.361E+02 0.290E+02 -.110E+02 0.350E+02 -.276E+02 -.714E+01 0.250E+01 -.327E+01 0.309E-02 -.258E-02 0.181E-02
0.152E+02 0.233E+02 -.870E+01 -.152E+02 -.246E+02 0.717E+01 0.735E+00 0.466E+01 0.240E+01 -.140E-02 -.479E-03 0.145E-02
-.101E+02 -.177E+02 -.182E+02 0.119E+02 0.155E+02 0.180E+02 0.739E+00 0.761E+01 -.831E+00 0.582E-03 -.189E-02 0.599E-03
-.119E+02 -.145E+02 -.122E+02 0.157E+02 0.136E+02 0.110E+02 0.255E+01 0.594E+01 -.170E+01 0.248E-02 0.923E-03 -.194E-02
0.579E+01 -.554E+01 0.239E+02 -.293E+01 0.453E+01 -.233E+02 -.776E+01 0.407E-01 -.346E+00 -.292E-02 -.193E-03 0.277E-03
0.194E+01 0.100E+02 -.174E+02 -.422E+01 -.797E+01 0.167E+02 -.143E+01 -.672E+01 -.870E+00 0.627E-03 0.675E-03 -.116E-02
0.104E+01 -.318E+02 0.318E+02 0.137E+01 0.310E+02 -.302E+02 -.584E+01 0.184E+01 -.306E+01 0.911E-03 0.303E-02 -.179E-02
-.211E+02 -.163E+02 -.167E+02 0.256E+02 0.133E+02 0.174E+02 0.134E+01 0.921E+01 -.318E+01 -.378E-03 -.287E-02 0.794E-03
0.619E+00 0.142E+02 0.868E+01 -.871E+00 -.132E+02 -.853E+01 -.237E-01 0.272E+01 -.875E+00 0.677E-04 0.200E-03 -.123E-03
0.256E+02 -.844E+01 0.703E+01 -.248E+02 0.840E+01 -.690E+01 0.262E+01 0.898E-01 -.654E+00 0.235E-02 0.365E-03 -.461E-03
0.236E+01 -.192E+02 -.499E+01 -.269E+01 0.184E+02 0.472E+01 -.159E+00 -.290E+01 0.766E+00 -.258E-03 -.332E-03 0.230E-03
0.110E+02 -.171E+02 -.465E+01 -.108E+02 0.157E+02 0.530E+01 0.543E-01 -.177E+01 0.586E+00 0.252E-03 -.558E-04 -.126E-03
0.169E+02 -.215E+02 0.589E+00 -.170E+02 0.205E+02 -.254E-02 0.121E+00 -.228E+01 0.975E+00 0.174E-02 0.751E-03 -.747E-03
0.143E+02 -.710E+01 0.105E+02 -.126E+02 0.719E+01 -.108E+02 0.171E+01 0.858E-01 -.523E+00 -.156E-02 -.372E-03 0.202E-03
-.125E+02 0.216E+02 -.158E+01 0.126E+02 -.205E+02 0.188E+01 -.165E-01 0.226E+01 0.903E+00 0.674E-04 0.124E-03 -.389E-03
0.276E+02 0.594E+00 0.941E+01 -.274E+02 -.379E+00 -.912E+01 0.316E+01 0.409E+00 -.634E+00 -.111E-02 0.748E-04 0.291E-03
0.129E+02 -.127E+02 -.359E+01 -.127E+02 0.111E+02 0.428E+01 0.556E-01 -.114E+01 0.315E+00 -.261E-03 -.724E-03 0.484E-03
-.510E+01 0.510E+01 0.266E+02 0.619E+01 -.510E+01 -.284E+02 -.250E+01 0.127E+01 0.322E+01 -.318E-04 0.258E-03 -.202E-03
0.134E+02 0.345E+01 0.228E+02 -.134E+02 -.403E+01 -.243E+02 0.127E+01 0.246E+01 0.309E+01 0.144E-02 0.542E-03 0.213E-02
-.278E+01 -.165E+01 -.262E+02 0.365E+01 0.151E+01 0.277E+02 -.255E+01 -.106E+01 -.311E+01 -.252E-03 -.680E-04 0.536E-03
-.731E+01 -.184E+02 -.182E+02 0.751E+01 0.182E+02 0.187E+02 -.227E+01 -.207E+01 -.181E+01 0.319E-03 -.236E-03 0.419E-03
-.731E+01 -.152E+02 -.170E+02 0.723E+01 0.148E+02 0.174E+02 -.233E+01 -.189E+01 -.148E+01 0.389E-03 0.244E-03 -.984E-03
0.140E+02 0.731E+01 0.226E+02 -.140E+02 -.783E+01 -.237E+02 0.178E+01 0.236E+01 0.260E+01 -.983E-03 -.399E-03 -.212E-04
0.674E+01 0.136E+02 -.211E+02 -.713E+01 -.135E+02 0.220E+02 0.260E+01 0.190E+01 -.191E+01 0.157E-04 0.708E-04 -.120E-03
0.698E+01 0.285E+01 0.315E+02 -.657E+01 -.327E+01 -.328E+02 0.540E+00 0.227E+01 0.333E+01 0.509E-04 -.120E-03 -.127E-02
-.180E+01 -.173E+02 -.128E+02 0.154E+01 0.166E+02 0.130E+02 -.177E+01 -.188E+01 -.122E+01 0.299E-03 -.415E-03 0.404E-03
-----------------------------------------------------------------------------------------------
0.820E+02 -.489E+02 0.922E+01 -.890E-13 0.116E-11 0.279E-12 -.821E+02 0.490E+02 -.923E+01 0.558E-02 -.947E-02 0.538E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.72169 1.53387 0.23675 -2.207105 -3.273941 -0.926791
4.27342 0.90737 5.48232 -1.684162 0.290645 -0.601121
0.97488 4.22178 1.88376 -0.007241 -3.937554 0.139490
3.31198 3.20559 3.64036 2.187920 0.975123 -1.054965
1.93200 1.53068 7.55747 -0.372627 -4.431648 -1.658228
4.10501 0.65041 13.17045 -3.858844 0.596341 -1.405455
0.81224 4.14588 9.25248 1.374622 -3.560150 0.761762
3.22950 3.25138 11.18734 1.140117 -0.867973 -1.133361
1.83830 6.66960 14.67551 0.542465 -2.292676 1.013640
4.28232 5.78085 5.25633 -1.755067 1.429073 0.903138
0.81785 8.96860 1.78382 0.301594 -1.130742 0.799783
3.20753 8.21768 3.40116 5.622820 0.964420 3.206586
1.50200 6.51167 7.33623 1.374290 -0.457755 -0.464238
4.33437 5.82984 12.67449 -1.396832 1.203233 1.125354
0.68913 8.89057 9.04864 1.117263 0.420626 -0.292129
3.08297 8.16789 10.87250 4.238527 1.050080 0.313322
1.56237 11.21219 14.69738 -4.147562 2.446784 1.920901
4.20856 10.59061 5.32736 -1.648245 2.319427 1.590644
0.45520 13.81004 1.97162 3.668520 -1.588274 -0.820464
3.24823 12.90358 3.57254 -2.155641 3.316930 2.196965
1.58111 11.18394 7.35218 -1.060212 3.792968 -1.182031
4.13740 10.50228 12.68151 -1.286754 3.301443 1.374514
0.91742 13.76561 9.36317 0.953370 -1.593859 -0.803614
3.46351 12.83482 10.97190 -2.813716 8.703759 -0.130638
6.72677 1.61207 0.26606 -3.235930 -0.357637 -0.816361
9.02052 0.74717 5.58875 0.045803 3.638841 0.462472
5.85166 4.27933 1.83710 0.636114 -4.244365 0.395694
8.19511 3.29577 3.76542 0.764500 1.819373 -2.124071
6.73733 1.72064 7.43678 -2.092637 -2.905773 -0.909699
8.99115 0.60126 13.07719 -1.284866 1.965154 -1.303448
5.76839 4.17029 9.23094 0.405604 -2.187313 0.028843
8.16016 3.39411 11.21966 0.677617 -0.929859 -1.699849
6.61637 6.81245 14.44499 2.326428 -6.522241 0.722427
9.22185 5.80037 5.42651 -3.204416 0.605632 -0.035914
5.67682 9.09052 1.58629 1.441089 -2.079602 1.912998
8.21207 8.32619 3.66286 2.428498 -0.479495 0.837744
6.48404 6.59435 7.21528 -0.106685 -1.483671 1.241145
9.34375 5.73919 12.87419 -3.492744 2.706648 0.267094
5.66252 8.98899 9.12824 2.199641 -0.839371 -1.166469
8.05456 8.16522 11.00128 2.010323 0.709343 0.159759
6.63947 11.40515 -0.03311 -5.631763 1.697743 0.167298
8.97567 10.61200 5.48671 -0.032081 2.791755 0.769101
5.47435 13.94785 1.89050 2.553363 -2.003191 0.181808
8.15505 13.02563 3.70658 -2.601034 3.781319 0.619410
6.66386 11.39365 7.36536 -5.216326 0.633059 1.051753
8.97031 10.56472 12.83820 -4.195576 1.542342 -1.969278
5.58752 14.01329 9.20326 3.720191 -2.966834 -0.229899
8.33210 12.96523 10.96017 -2.135323 6.276292 -1.284315
11.53361 1.65228 0.20262 -1.421204 -5.626387 -2.143947
13.87872 0.68063 5.64944 1.364771 -0.468024 -1.261347
10.85265 4.00396 1.91078 -0.776291 -1.207764 0.459188
13.18464 3.18666 3.78907 1.646723 1.451444 -1.010469
11.71336 1.93091 7.40884 -4.038427 -4.140062 0.296588
13.82343 0.69899 13.11898 -1.665155 4.635243 -0.837721
10.58400 4.27515 9.31958 0.671947 -3.395485 0.753925
12.96119 3.62332 11.25469 2.274790 -3.293287 -1.072494
11.58625 6.65620 0.05634 0.048096 -1.627071 1.687347
13.93515 5.64669 5.65435 -2.873700 2.842576 -1.007722
10.64586 9.07020 1.84672 2.844436 -1.948191 -0.347053
13.03282 8.18459 3.74266 2.557210 1.129890 0.312365
11.32525 6.69806 7.37956 -0.050044 -2.500343 0.575714
14.17751 5.85732 12.91860 -1.603819 2.728711 0.517887
10.51980 9.03180 9.15794 1.310598 -0.350344 0.007605
12.97340 8.30178 10.98954 2.215085 -0.606867 -1.293078
11.35351 11.34560 14.66490 -4.290228 0.636968 2.054966
13.93592 10.53121 5.55298 -2.935747 2.522424 -1.426743
10.30215 13.81117 1.75772 2.403163 0.247500 1.129489
12.77883 13.01483 3.81498 1.426470 1.135435 0.048431
11.57126 11.37660 7.35924 -2.794788 -0.271347 0.124107
13.94854 10.57352 12.73652 -2.709880 2.759195 0.001529
10.58803 13.87001 9.02610 2.313147 0.063110 1.109077
13.23533 12.99623 10.98765 -2.523785 8.991238 -1.736402
1.09174 0.57570 1.54278 -0.155366 -0.094434 -0.540540
3.66217 1.62990 4.05703 0.137759 2.847066 0.045385
1.50727 3.10493 0.49390 -0.884425 1.099986 1.684150
3.75179 4.23074 4.95316 0.338959 0.352740 -1.077797
4.29350 3.75913 2.14634 -0.294942 -0.370103 2.036058
1.74487 3.47812 3.20114 0.874521 0.535180 -0.418588
3.47735 1.46705 6.80603 -1.865097 0.647169 1.857641
1.68876 0.43765 8.96812 0.143400 0.828482 -1.160141
1.29202 2.94727 7.87945 -0.807765 2.784094 2.508722
3.89615 4.22716 12.49080 -0.190473 1.261751 -1.326858
4.32748 3.31847 9.67257 0.434329 1.937467 1.245230
1.67348 3.66667 10.67913 0.845600 0.867602 -1.245873
3.21858 0.95459 -0.16900 -1.919091 0.082862 0.673900
0.58992 0.97556 13.49268 4.217914 1.572919 2.686697
1.60829 5.60721 1.43827 0.359689 2.242372 -2.361815
3.97988 6.73974 3.83118 -0.603763 0.705133 0.511124
1.00827 8.02008 0.36875 0.422559 0.405312 1.042593
3.35099 9.27665 4.85046 0.603138 -1.882658 -1.881497
4.13790 9.06392 2.27005 0.552207 -0.514757 -1.182914
1.75116 8.10683 2.94928 -3.243519 0.709945 -1.740075
0.74498 5.60660 6.12808 -0.519511 0.757948 0.567069
1.40457 5.56701 8.73663 -0.595053 0.407714 -0.765174
3.90070 6.71524 11.25102 -0.757545 0.431406 1.174133
0.73418 7.97670 7.61900 0.135050 -0.299693 1.711983
3.27089 9.15544 12.29077 0.548171 -0.794539 -1.620221
4.11450 9.01095 9.63566 -0.685483 -1.303569 1.242491
1.61220 8.11192 10.25928 -0.382576 0.426052 -0.474006
3.41534 6.72823 14.06278 -0.713949 -1.275437 -0.680507
1.03663 5.87275 13.46752 -2.166419 0.397030 -0.818795
1.61462 10.38420 1.38306 -1.467302 -1.591125 0.262893
4.00241 11.56037 3.92925 0.682432 -1.091829 0.782273
0.73777 12.83840 0.54728 0.076748 -1.411659 0.640395
3.81632 14.18053 5.00683 -0.956429 -3.745416 -1.125312
3.89933 13.75654 2.39612 2.479263 0.655949 -2.355475
1.56663 12.91931 3.26504 0.814004 1.231154 -0.814245
0.72064 10.48516 6.06821 0.068589 0.353044 0.476334
1.59035 10.29585 8.63517 -2.030628 -4.179642 3.031845
4.06879 11.51229 11.23057 2.506511 -6.727952 2.631629
0.82135 12.66686 7.99674 0.969414 -0.565937 0.729223
4.13426 13.99316 12.38203 -0.914648 -4.291755 -1.133288
4.09834 13.74533 9.74894 0.185417 -0.293592 -0.381847
1.79654 12.93333 10.63311 1.330355 0.605171 -0.413560
0.63884 10.47958 13.48921 0.707315 -0.110024 -0.041225
5.93117 0.78100 1.50604 0.117025 -1.156481 0.025857
8.18334 1.74291 4.25209 1.324811 -0.358943 1.261894
6.73111 3.22849 0.63723 -1.001078 -1.146084 0.715341
8.89153 4.17816 5.01983 0.076800 2.090555 0.100752
9.20701 3.64759 2.22488 0.727648 0.007970 1.781163
6.68911 4.01568 3.31072 1.380603 -0.665317 -0.534952
8.24337 1.14140 7.06826 -0.611447 0.254367 -1.000813
5.80401 1.11706 5.88733 2.441971 1.457618 2.404665
6.00856 0.79946 8.76787 0.650203 0.388145 -1.270998
6.63279 3.28084 7.87959 -1.243536 0.127595 1.442469
8.84514 4.20695 12.55640 0.099375 1.058886 -0.804000
9.21797 3.37948 9.76898 0.454109 2.122164 0.848224
6.72148 4.08953 10.66012 0.381383 -0.047789 -0.986252
8.06996 0.83329 -0.20365 0.086393 -0.198820 -0.648825
5.42579 1.29102 13.57845 6.285441 1.997277 2.656020
5.94947 5.64868 1.09580 1.199670 3.144595 -1.599223
8.91734 6.79676 4.06858 -0.310517 0.531137 1.308734
5.99826 8.12124 0.16263 -1.843533 4.769441 2.180384
8.18847 9.22257 5.12155 1.329312 0.065764 -0.926349
9.15688 9.17912 2.43908 -0.652341 -0.985633 1.218684
8.11285 6.42432 6.93347 0.631577 -0.724275 -1.693342
5.85013 5.94194 5.84843 -1.423757 -0.057703 -1.180700
5.67874 5.66924 8.56338 1.354327 0.048067 -0.862977
8.89046 6.73336 11.42420 -0.349556 -0.012697 1.332312
5.92844 8.09803 7.62865 0.224463 0.471773 1.666759
8.17344 9.10895 12.47202 0.859956 0.792762 -1.225288
8.96801 9.03734 9.76241 0.732229 -1.123308 0.670974
6.53092 8.06921 10.33336 0.862257 1.176310 0.049107
8.26172 6.57978 14.20594 -0.012273 -0.850112 -1.307187
5.93131 6.02927 13.20229 -2.530426 -0.012204 -1.799230
6.44648 10.55257 1.37134 -0.766102 -0.944902 -0.934436
8.72876 11.60272 4.04068 0.593412 -2.758862 2.208609
5.81625 12.96891 0.41299 0.956527 -1.057661 1.060959
8.72697 13.97503 5.11787 -0.707011 -1.113385 -1.691863
8.76273 13.78762 2.39775 2.071423 -0.118797 -1.279134
6.44031 13.16480 3.27914 1.146753 0.916782 -1.006517
8.12136 11.50475 6.76891 1.765733 -1.443568 -1.648834
5.66833 10.58572 6.11742 1.095671 0.719246 0.141012
6.41260 10.50041 8.82558 -0.709341 -1.236708 -1.080121
8.70224 11.51647 11.30716 1.075251 -4.496029 2.955509
5.88648 12.95543 7.77519 1.153613 -1.034389 1.044139
9.01260 13.86560 12.28612 -0.671035 -0.466518 0.134419
9.01024 13.67107 9.53687 1.229608 -0.823787 0.698679
6.59738 13.32651 10.60747 1.626814 0.347240 -1.205527
8.05105 11.50326 14.04593 2.592440 -1.354668 -1.824703
5.62656 10.62532 13.42751 0.153094 0.223270 0.359901
10.86625 0.69806 1.45943 -0.393248 -1.642238 -0.394063
13.88753 1.73015 4.18683 -1.408491 0.618711 1.197575
11.52025 3.15352 0.57855 -0.802064 2.419598 1.150269
13.31462 4.21318 5.19622 0.155214 -0.397430 -1.180326
14.08655 4.06303 2.35595 0.406492 -0.985047 1.329719
11.62902 3.22483 3.21811 1.040365 0.873076 -0.047048
13.19697 1.48507 6.95665 -0.626975 0.232268 -0.549679
10.61296 1.33640 5.90461 -0.268091 0.063251 1.377577
11.10025 0.74721 8.78243 0.147751 -0.394862 -1.721491
11.41824 3.39686 7.98793 -0.693892 0.416019 1.232524
13.66254 4.33843 12.61640 -0.136122 0.992123 -0.753744
13.98994 3.87617 9.74847 -0.068217 0.623296 0.894838
11.50478 4.12916 10.79675 -1.110562 1.266907 -1.892858
13.03511 0.98826 -0.21189 -2.743543 0.805590 1.325396
10.40378 1.35118 13.47804 1.344411 -0.367179 2.136238
11.20960 5.57014 1.59212 0.484360 1.124244 -2.312050
13.79440 6.74621 4.17039 -0.950319 -0.303473 1.694817
10.81549 8.07602 0.42498 0.584444 -0.241493 1.220708
13.15118 9.12653 5.19161 0.490405 -0.306542 -1.485274
14.05690 9.10519 2.52572 0.339079 -1.611187 0.236153
11.55080 8.17425 3.06043 -0.017958 1.184292 -0.626418
12.96135 6.48832 7.05757 0.227931 -1.149055 -1.268558
10.72620 6.03600 5.98365 -0.871744 0.172017 0.094992
10.52134 5.74449 8.70300 1.402544 1.514362 -1.501831
13.83637 6.85274 11.44884 -0.842755 0.170392 1.423181
10.74998 8.17381 7.71099 0.005216 0.394966 1.018669
13.05908 9.25328 12.32568 0.686255 0.003336 -0.702760
13.92952 9.15626 9.73884 0.298475 -1.684423 0.690229
11.48238 8.15163 10.29280 0.528460 0.912025 0.244742
13.20546 6.69935 14.29598 -0.353571 -1.346104 -1.109632
10.85756 5.91342 13.48562 -1.235348 0.064624 -0.400199
11.46488 10.44513 1.39178 -2.119415 -0.449941 -0.506402
13.61571 11.59158 4.15329 -0.673175 -0.402121 1.483091
10.57693 12.90817 0.37789 0.551517 -1.673838 0.400793
13.02922 13.96951 5.24413 0.075694 0.755823 -1.354707
13.67829 13.81040 2.56943 0.165614 -0.686922 0.547201
11.24151 12.96999 3.13595 0.298981 1.325292 -0.835122
13.10060 11.33983 6.82031 -0.429292 -1.045721 -0.338505
10.56364 10.57297 6.07144 -0.801123 1.157882 0.516953
11.27003 10.52255 8.83479 -0.851023 -0.881192 -1.196555
13.88956 11.68537 11.25613 2.204502 -6.841437 3.264185
10.96090 12.93182 7.66243 0.471228 -0.957744 0.646511
13.72428 14.14556 12.30683 -1.835945 -7.279650 -1.827040
14.12881 14.03307 9.93430 0.200304 -1.741236 -0.513104
11.60356 13.11164 10.44084 0.957002 0.697470 -0.789009
10.43797 10.51131 13.40056 1.132677 0.861881 1.609668
0.97494 0.40642 6.20716 0.045422 -3.050259 -0.592062
3.17155 1.45864 11.81158 -4.935198 1.371146 -1.838326
3.28230 6.76099 6.66551 0.807043 3.322774 0.871047
3.20242 11.46244 6.70451 2.615945 5.363316 -1.077444
3.04298 11.57202 13.99650 6.341293 5.018876 -2.943420
8.07676 1.60834 11.71584 -4.903630 -0.971506 0.220918
6.62972 8.12668 2.96614 -3.706544 -4.693673 -1.635103
12.90071 1.66843 11.70769 -3.429033 1.024518 -1.457950
12.91744 11.36799 14.10666 5.871851 6.198637 -2.413511
0.96229 13.86558 6.65867 -0.275201 3.751270 -0.721330
1.86047 1.48584 12.20903 3.453016 0.048490 -0.529615
3.31975 8.03902 6.29045 -0.496576 -3.683086 0.497903
3.02842 12.81357 6.06247 0.221125 -3.167384 1.235309
2.90030 12.77581 13.31550 -0.025712 -3.258712 1.560916
6.65624 1.62779 12.28274 3.427536 0.165521 -0.835259
6.72323 6.85990 2.36537 0.130509 3.374649 1.204450
11.64049 1.53601 11.99849 3.371551 0.623629 -0.339853
12.70773 12.87622 13.37881 0.327099 -2.798034 1.008758
1.66582 0.09987 5.28440 -1.414606 1.259406 1.488177
2.84043 0.73539 10.90405 1.279766 1.875230 1.590884
4.01984 7.02322 7.57696 -1.678948 -1.195081 -1.588974
4.00749 12.14813 7.39881 -2.070682 -2.259049 -1.267873
3.94032 12.25383 14.62917 -2.410831 -2.275574 -1.076787
7.56542 0.87339 10.88184 1.743069 1.847980 1.457647
5.76647 7.54737 3.64563 2.206100 1.916690 -1.068094
12.77230 0.99813 10.70057 0.943367 1.849788 2.010851
13.76324 12.21772 14.72486 -2.031733 -2.596915 -1.020770
-----------------------------------------------------------------------------------
total drift: -0.067334 0.056936 -0.006374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1702.5330967060 eV
energy without entropy= -1702.6035216168 energy(sigma->0) = -1702.55657168
d Force = 0.1870094E+02[-0.149E+01, 0.389E+02] d Energy = 0.1862578E+02 0.752E-01
d Force =-0.1785410E+04[-0.187E+04,-0.170E+04] d Ewald =-0.1801319E+04 0.159E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1729940E+03 (-0.3754186E+04)
number of electron 1152.0000036 magnetization
augmentation part 79.8274579 magnetization
free energy = -0.152953915036E+04 energy without entropy= -0.152958945963E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2212085E+03 (-0.2382131E+03)
number of electron 1152.0000020 magnetization
augmentation part 85.0725071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
0.7539
free energy = -0.175074769431E+04 energy without entropy= -0.175076313316E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2581887E+02 (-0.6992038E+01)
number of electron 1152.0000019 magnetization
augmentation part 81.2588938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
1.1010 1.1010
free energy = -0.172492882283E+04 energy without entropy= -0.172494317370E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.8527204E+01 (-0.2962266E+01)
number of electron 1152.0000017 magnetization
augmentation part 78.8248197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
0.8185 1.3176 1.3176
free energy = -0.171640161841E+04 energy without entropy= -0.171641452279E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3350445E+00 (-0.6387998E+00)
number of electron 1152.0000019 magnetization
augmentation part 79.4173987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
1.4365 1.4365 0.7892 0.7892
free energy = -0.171606657390E+04 energy without entropy= -0.171607923336E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.5749714E+00 (-0.1468231E+00)
number of electron 1152.0000020 magnetization
augmentation part 79.0624136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
1.9688 1.5849 0.9213 0.8964 0.8964
free energy = -0.171549160250E+04 energy without entropy= -0.171550431755E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2160146E+00 (-0.2899409E-01)
number of electron 1152.0000020 magnetization
augmentation part 79.0287259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.5948 1.3425 1.3425 0.9233 0.8938 0.8938
free energy = -0.171527558788E+04 energy without entropy= -0.171528838443E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.5354738E-01 (-0.3267810E-01)
number of electron 1152.0000020 magnetization
augmentation part 78.8835712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.6146 1.5071 1.5071 0.8521 0.8521 0.8088 0.8088
free energy = -0.171522204050E+04 energy without entropy= -0.171523509504E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.8796668E-02 (-0.1311353E-01)
number of electron 1152.0000020 magnetization
augmentation part 78.9162451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
2.6695 1.5106 1.5106 0.9094 0.8924 0.8924 0.8599 0.8599
free energy = -0.171521324383E+04 energy without entropy= -0.171522635614E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.5260691E-02 (-0.1150288E-02)
number of electron 1152.0000020 magnetization
augmentation part 78.9071927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.8498 2.8498 1.3484 1.3484 1.0236 1.0236 0.9532 0.9532 0.8763
free energy = -0.171520798314E+04 energy without entropy= -0.171522108983E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.7919567E-02 (-0.4204426E-02)
number of electron 1152.0000020 magnetization
augmentation part 78.9360054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4450
4.0235 2.3807 1.4612 0.9700 0.9700 1.0522 1.0522 0.9297 0.9297 0.6813
free energy = -0.171520006357E+04 energy without entropy= -0.171521314544E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.5417472E-03 (-0.1094249E-02)
number of electron 1152.0000020 magnetization
augmentation part 78.9367543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
4.0753 2.3584 1.4705 0.9795 0.9795 0.9971 0.9971 0.9472 0.9472 0.5727
0.5727
free energy = -0.171519952182E+04 energy without entropy= -0.171521266270E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.4077096E-03 (-0.4165738E-03)
number of electron 1152.0000020 magnetization
augmentation part 78.9353046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
4.0728 2.3340 1.5811 1.0631 1.0631 0.9211 0.9211 0.7813 0.9462 0.9462
0.8400 0.8400
free energy = -0.171519911411E+04 energy without entropy= -0.171521227114E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1133790E-03 (-0.4687848E-04)
number of electron 1152.0000020 magnetization
augmentation part 78.9373693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
3.8742 2.4697 1.7351 1.1169 1.1169 1.2626 0.8277 0.8277 0.8839 0.8839
0.8316 0.8538 0.8538
free energy = -0.171519900074E+04 energy without entropy= -0.171521216211E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.5025489E-05 (-0.3746030E-04)
number of electron 1152.0000020 magnetization
augmentation part 78.9356947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
4.2444 2.5923 1.6989 1.5801 1.2309 1.2309 0.9527 0.9527 0.8971 0.8971
0.9322 0.7909 0.7274 0.7274
free energy = -0.171519899571E+04 energy without entropy= -0.171521215903E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.4234069E-05 (-0.6805787E-05)
number of electron 1152.0000020 magnetization
augmentation part 78.9356947 magnetization
free energy = -0.171519899148E+04 energy without entropy= -0.171521215704E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4202 2 -89.6124 3 -87.9127 4 -88.3085 5 -88.7701
6 -89.2415 7 -87.4140 8 -88.4085 9 -86.8117 10 -87.5684
11 -85.9435 12 -87.1537 13 -86.4672 14 -87.5007 15 -85.4457
16 -86.1398 17 -86.7977 18 -88.1187 19 -88.7480 20 -88.8453
21 -88.0615 22 -85.6408 23 -88.9445 24 -88.5576 25 -87.7803
26 -88.6980 27 -88.8104 28 -88.7907 29 -88.6747 30 -88.5596
31 -88.0901 32 -88.1559 33 -87.8866 34 -87.4590 35 -85.7546
36 -86.4593 37 -87.8100 38 -87.9451 39 -87.5123 40 -87.4519
41 -87.2741 42 -86.4420 43 -88.0780 44 -88.0388 45 -88.5882
46 -85.9048 47 -89.5789 48 -88.9732 49 -88.3351 50 -88.3817
51 -87.5195 52 -87.9532 53 -89.2118 54 -89.7473 55 -87.7307
56 -88.3210 57 -87.4544 58 -87.6594 59 -86.9567 60 -87.6810
61 -86.9285 62 -87.1637 63 -86.9585 64 -86.3918 65 -86.4181
66 -87.8818 67 -87.8982 68 -88.2850 69 -87.9281 70 -84.8503
71 -89.4558 72 -87.6668 73 -74.5032 74 -74.9895 75 -73.4961
76 -73.8562 77 -74.2872 78 -73.6941 79 -75.0512 80 -74.5123
81 -73.2785 82 -73.6966 83 -73.8895 84 -73.4820 85 -74.8646
86 -74.6102 87 -72.6343 88 -73.3519 89 -71.8519 90 -73.7165
91 -72.7187 92 -71.6469 93 -72.6962 94 -72.5575 95 -72.5977
96 -72.2045 97 -71.8169 98 -72.4371 99 -71.2605 100 -72.6128
101 -72.5633 102 -73.0429 103 -73.8603 104 -73.4560 105 -74.0362
106 -73.6457 107 -74.5901 108 -73.9917 109 -72.6429 110 -71.5504
111 -74.5324 112 -74.3249 113 -74.9488 114 -75.1573 115 -72.0473
116 -73.7856 117 -73.9917 118 -74.3116 119 -73.8516 120 -73.8603
121 -74.5427 122 -74.2603 123 -74.5647 124 -74.8161 125 -73.7463
126 -73.8425 127 -74.1559 128 -73.6300 129 -73.5027 130 -73.5489
131 -73.0276 132 -73.1834 133 -71.8064 134 -72.5004 135 -72.7200
136 -72.8070 137 -73.1787 138 -73.2402 139 -73.2420 140 -73.4361
141 -72.6014 142 -72.9507 143 -72.9897 144 -74.1321 145 -73.4437
146 -72.5881 147 -72.5419 148 -73.4475 149 -73.7084 150 -73.3022
151 -73.9101 152 -72.7733 153 -74.0253 154 -73.9481 155 -72.5086
156 -74.9090 157 -74.4142 158 -74.8588 159 -75.0195 160 -72.1295
161 -72.3523 162 -74.2668 163 -73.9739 164 -72.8389 165 -73.2784
166 -73.4863 167 -73.2960 168 -74.1119 169 -74.1641 170 -74.8406
171 -74.0869 172 -73.4909 173 -73.6085 174 -73.4621 175 -75.5301
176 -74.3772 177 -72.7797 178 -73.2997 179 -73.0499 180 -73.5155
181 -72.7438 182 -73.0940 183 -72.9565 184 -72.5723 185 -72.7431
186 -72.4076 187 -72.5751 188 -71.5958 189 -71.9362 190 -72.3952
191 -72.6875 192 -72.9355 193 -73.1747 194 -74.0386 195 -73.3286
196 -74.1654 197 -73.7434 198 -73.2908 199 -73.5321 200 -73.0519
201 -73.1905 202 -70.8953 203 -74.2320 204 -73.7286 205 -74.2709
206 -74.6945 207 -71.9628 208 -51.9254 209 -52.1889 210 -50.4594
211 -51.8422 212 -49.9483 213 -51.9272 214 -49.6562 215 -52.5996
216 -49.9367 217 -35.5118 218 -35.9476 219 -34.2722 220 -35.1292
221 -33.9796 222 -34.6677 223 -33.5444 224 -36.4737 225 -32.6354
226 -35.8886 227 -36.5801 228 -34.6565 229 -36.2868 230 -34.8369
231 -36.1613 232 -34.6938 233 -36.3471 234 -34.1035
E-fermi : 2.4323 XC(G=0): -8.5007 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.3100 2.00000
2 -20.2902 2.00000
3 -19.8936 2.00000
4 -19.8462 2.00000
5 -19.7449 2.00000
6 -19.7228 2.00000
7 -19.4749 2.00000
8 -19.3858 2.00000
9 -19.3382 2.00000
10 -19.2631 2.00000
11 -19.2228 2.00000
12 -19.1612 2.00000
13 -19.1172 2.00000
14 -19.0922 2.00000
15 -19.0515 2.00000
16 -19.0097 2.00000
17 -18.9412 2.00000
18 -18.9130 2.00000
19 -18.8524 2.00000
20 -18.8286 2.00000
21 -18.8139 2.00000
22 -18.7108 2.00000
23 -18.6873 2.00000
24 -18.6386 2.00000
25 -18.6295 2.00000
26 -18.5765 2.00000
27 -18.5571 2.00000
28 -18.5384 2.00000
29 -18.5076 2.00000
30 -18.4787 2.00000
31 -18.4665 2.00000
32 -18.4408 2.00000
33 -18.3988 2.00000
34 -18.3705 2.00000
35 -18.3500 2.00000
36 -18.3161 2.00000
37 -18.2692 2.00000
38 -18.2618 2.00000
39 -18.2343 2.00000
40 -18.2128 2.00000
41 -18.2067 2.00000
42 -18.1684 2.00000
43 -18.1329 2.00000
44 -18.1235 2.00000
45 -18.1099 2.00000
46 -18.0733 2.00000
47 -18.0424 2.00000
48 -18.0181 2.00000
49 -18.0146 2.00000
50 -17.9627 2.00000
51 -17.9324 2.00000
52 -17.9024 2.00000
53 -17.8907 2.00000
54 -17.8594 2.00000
55 -17.8511 2.00000
56 -17.8267 2.00000
57 -17.7999 2.00000
58 -17.7685 2.00000
59 -17.7608 2.00000
60 -17.7335 2.00000
61 -17.6883 2.00000
62 -17.6701 2.00000
63 -17.6492 2.00000
64 -17.6164 2.00000
65 -17.5917 2.00000
66 -17.5868 2.00000
67 -17.5457 2.00000
68 -17.5390 2.00000
69 -17.5360 2.00000
70 -17.4905 2.00000
71 -17.4358 2.00000
72 -17.4003 2.00000
73 -17.3908 2.00000
74 -17.3855 2.00000
75 -17.3620 2.00000
76 -17.3571 2.00000
77 -17.3350 2.00000
78 -17.3224 2.00000
79 -17.3089 2.00000
80 -17.2713 2.00000
81 -17.2573 2.00000
82 -17.2399 2.00000
83 -17.2046 2.00000
84 -17.1817 2.00000
85 -17.1651 2.00000
86 -17.1419 2.00000
87 -17.1142 2.00000
88 -17.1010 2.00000
89 -17.0772 2.00000
90 -17.0717 2.00000
91 -17.0524 2.00000
92 -17.0097 2.00000
93 -16.9964 2.00000
94 -16.9804 2.00000
95 -16.9173 2.00000
96 -16.9065 2.00000
97 -16.8422 2.00000
98 -16.8126 2.00000
99 -16.8035 2.00000
100 -16.7885 2.00000
101 -16.7653 2.00000
102 -16.7367 2.00000
103 -16.7176 2.00000
104 -16.6763 2.00000
105 -16.6552 2.00000
106 -16.6106 2.00000
107 -16.5810 2.00000
108 -16.5667 2.00000
109 -16.5641 2.00000
110 -16.4807 2.00000
111 -16.4417 2.00000
112 -16.3846 2.00000
113 -16.3357 2.00000
114 -16.3117 2.00000
115 -16.3037 2.00000
116 -16.2769 2.00000
117 -16.2385 2.00000
118 -16.1865 2.00000
119 -16.1546 2.00000
120 -16.1328 2.00000
121 -16.1043 2.00000
122 -16.0944 2.00000
123 -16.0889 2.00000
124 -16.0651 2.00000
125 -16.0607 2.00000
126 -15.9382 2.00000
127 -15.8812 2.00000
128 -15.8330 2.00000
129 -15.6591 2.00000
130 -15.6231 2.00000
131 -15.5485 2.00000
132 -15.3138 2.00000
133 -15.2998 2.00000
134 -14.9650 2.00000
135 -14.7337 2.00000
136 -11.6662 2.00000
137 -11.5056 2.00000
138 -10.9005 2.00000
139 -10.8162 2.00000
140 -10.5860 2.00000
141 -9.8241 2.00000
142 -9.5618 2.00000
143 -9.4596 2.00000
144 -9.3803 2.00000
145 -9.2558 2.00000
146 -9.2007 2.00000
147 -9.1615 2.00000
148 -9.1144 2.00000
149 -8.9221 2.00000
150 -8.8912 2.00000
151 -8.7993 2.00000
152 -8.7212 2.00000
153 -8.5785 2.00000
154 -8.5532 2.00000
155 -8.5224 2.00000
156 -8.3605 2.00000
157 -8.3336 2.00000
158 -8.2865 2.00000
159 -8.1995 2.00000
160 -8.1273 2.00000
161 -8.0980 2.00000
162 -8.0728 2.00000
163 -8.0599 2.00000
164 -7.9916 2.00000
165 -7.9347 2.00000
166 -7.9066 2.00000
167 -7.7588 2.00000
168 -7.7266 2.00000
169 -7.7053 2.00000
170 -7.6332 2.00000
171 -7.5867 2.00000
172 -7.4993 2.00000
173 -7.4607 2.00000
174 -7.4518 2.00000
175 -7.3710 2.00000
176 -7.3298 2.00000
177 -7.2497 2.00000
178 -7.1522 2.00000
179 -7.1366 2.00000
180 -7.1029 2.00000
181 -7.0269 2.00000
182 -6.9968 2.00000
183 -6.9714 2.00000
184 -6.8925 2.00000
185 -6.8765 2.00000
186 -6.8069 2.00000
187 -6.7295 2.00000
188 -6.6784 2.00000
189 -6.6558 2.00000
190 -6.6528 2.00000
191 -6.6068 2.00000
192 -6.5462 2.00000
193 -6.5167 2.00000
194 -6.4659 2.00000
195 -6.4512 2.00000
196 -6.3758 2.00000
197 -6.3592 2.00000
198 -6.3288 2.00000
199 -6.2739 2.00000
200 -6.2545 2.00000
201 -6.2411 2.00000
202 -6.2130 2.00000
203 -6.1947 2.00000
204 -6.1717 2.00000
205 -6.0933 2.00000
206 -6.0747 2.00000
207 -6.0466 2.00000
208 -5.9829 2.00000
209 -5.9126 2.00000
210 -5.8429 2.00000
211 -5.8193 2.00000
212 -5.8142 2.00000
213 -5.7831 2.00000
214 -5.7519 2.00000
215 -5.7270 2.00000
216 -5.6718 2.00000
217 -5.6647 2.00000
218 -5.6351 2.00000
219 -5.5946 2.00000
220 -5.5807 2.00000
221 -5.5437 2.00000
222 -5.5294 2.00000
223 -5.5228 2.00000
224 -5.4947 2.00000
225 -5.4711 2.00000
226 -5.4581 2.00000
227 -5.4423 2.00000
228 -5.3807 2.00000
229 -5.3423 2.00000
230 -5.3259 2.00000
231 -5.2886 2.00000
232 -5.2578 2.00000
233 -5.2515 2.00000
234 -5.2299 2.00000
235 -5.2210 2.00000
236 -5.2105 2.00000
237 -5.1493 2.00000
238 -5.1222 2.00000
239 -5.0996 2.00000
240 -5.0683 2.00000
241 -5.0364 2.00000
242 -4.9999 2.00000
243 -4.9897 2.00000
244 -4.9761 2.00000
245 -4.9421 2.00000
246 -4.9141 2.00000
247 -4.8633 2.00000
248 -4.8471 2.00000
249 -4.7971 2.00000
250 -4.7771 2.00000
251 -4.7468 2.00000
252 -4.7189 2.00000
253 -4.7102 2.00000
254 -4.6859 2.00000
255 -4.6684 2.00000
256 -4.6355 2.00000
257 -4.5878 2.00000
258 -4.5455 2.00000
259 -4.5203 2.00000
260 -4.4817 2.00000
261 -4.4730 2.00000
262 -4.4385 2.00000
263 -4.4309 2.00000
264 -4.3762 2.00000
265 -4.3449 2.00000
266 -4.3264 2.00000
267 -4.3031 2.00000
268 -4.2677 2.00000
269 -4.2522 2.00000
270 -4.2368 2.00000
271 -4.2247 2.00000
272 -4.1952 2.00000
273 -4.1641 2.00000
274 -4.1198 2.00000
275 -4.1033 2.00000
276 -4.0824 2.00000
277 -4.0619 2.00000
278 -4.0175 2.00000
279 -4.0010 2.00000
280 -3.9478 2.00000
281 -3.9135 2.00000
282 -3.8836 2.00000
283 -3.8644 2.00000
284 -3.7702 2.00000
285 -3.7558 2.00000
286 -3.7263 2.00000
287 -3.7106 2.00000
288 -3.6970 2.00000
289 -3.6628 2.00000
290 -3.6531 2.00000
291 -3.6299 2.00000
292 -3.6027 2.00000
293 -3.5915 2.00000
294 -3.5613 2.00000
295 -3.5326 2.00000
296 -3.4996 2.00000
297 -3.4431 2.00000
298 -3.4413 2.00000
299 -3.4150 2.00000
300 -3.3895 2.00000
301 -3.3848 2.00000
302 -3.3537 2.00000
303 -3.3477 2.00000
304 -3.3028 2.00000
305 -3.2645 2.00000
306 -3.2398 2.00000
307 -3.2027 2.00000
308 -3.1853 2.00000
309 -3.1595 2.00000
310 -3.1375 2.00000
311 -3.1212 2.00000
312 -3.0888 2.00000
313 -3.0666 2.00000
314 -3.0581 2.00000
315 -2.9920 2.00000
316 -2.9846 2.00000
317 -2.9549 2.00000
318 -2.9373 2.00000
319 -2.9238 2.00000
320 -2.8987 2.00000
321 -2.8811 2.00000
322 -2.8696 2.00000
323 -2.8523 2.00000
324 -2.8511 2.00000
325 -2.8275 2.00000
326 -2.8116 2.00000
327 -2.7912 2.00000
328 -2.7848 2.00000
329 -2.7615 2.00000
330 -2.7525 2.00000
331 -2.7321 2.00000
332 -2.7168 2.00000
333 -2.6906 2.00000
334 -2.6689 2.00000
335 -2.6571 2.00000
336 -2.6522 2.00000
337 -2.6318 2.00000
338 -2.6190 2.00000
339 -2.6026 2.00000
340 -2.5931 2.00000
341 -2.5513 2.00000
342 -2.5437 2.00000
343 -2.5288 2.00000
344 -2.5199 2.00000
345 -2.5089 2.00000
346 -2.4771 2.00000
347 -2.4689 2.00000
348 -2.4523 2.00000
349 -2.4472 2.00000
350 -2.4311 2.00000
351 -2.4252 2.00000
352 -2.4030 2.00000
353 -2.3978 2.00000
354 -2.3849 2.00000
355 -2.3636 2.00000
356 -2.3518 2.00000
357 -2.3387 2.00000
358 -2.3262 2.00000
359 -2.3081 2.00000
360 -2.2819 2.00000
361 -2.2783 2.00000
362 -2.2644 2.00000
363 -2.2425 2.00000
364 -2.2366 2.00000
365 -2.2211 2.00000
366 -2.2054 2.00000
367 -2.1944 2.00000
368 -2.1743 2.00000
369 -2.1637 2.00000
370 -2.1492 2.00000
371 -2.1465 2.00000
372 -2.1311 2.00000
373 -2.1170 2.00000
374 -2.1020 2.00000
375 -2.0996 2.00000
376 -2.0772 2.00000
377 -2.0584 2.00000
378 -2.0246 2.00000
379 -2.0119 2.00000
380 -2.0079 2.00000
381 -1.9963 2.00000
382 -1.9875 2.00000
383 -1.9741 2.00000
384 -1.9518 2.00000
385 -1.9449 2.00000
386 -1.9327 2.00000
387 -1.9198 2.00000
388 -1.9104 2.00000
389 -1.9019 2.00000
390 -1.8826 2.00000
391 -1.8800 2.00000
392 -1.8612 2.00000
393 -1.8469 2.00000
394 -1.8438 2.00000
395 -1.8295 2.00000
396 -1.8084 2.00000
397 -1.7981 2.00000
398 -1.7866 2.00000
399 -1.7733 2.00000
400 -1.7652 2.00000
401 -1.7461 2.00000
402 -1.7436 2.00000
403 -1.7364 2.00000
404 -1.7190 2.00000
405 -1.7019 2.00000
406 -1.6962 2.00000
407 -1.6829 2.00000
408 -1.6670 2.00000
409 -1.6571 2.00000
410 -1.6358 2.00000
411 -1.6297 2.00000
412 -1.6105 2.00000
413 -1.6007 2.00000
414 -1.5973 2.00000
415 -1.5853 2.00000
416 -1.5760 2.00000
417 -1.5632 2.00000
418 -1.5413 2.00000
419 -1.5329 2.00000
420 -1.5266 2.00000
421 -1.5139 2.00000
422 -1.5076 2.00000
423 -1.4844 2.00000
424 -1.4694 2.00000
425 -1.4670 2.00000
426 -1.4626 2.00000
427 -1.4448 2.00000
428 -1.4267 2.00000
429 -1.4153 2.00000
430 -1.4071 2.00000
431 -1.3992 2.00000
432 -1.3943 2.00000
433 -1.3784 2.00000
434 -1.3489 2.00000
435 -1.3435 2.00000
436 -1.3281 2.00000
437 -1.3133 2.00000
438 -1.2947 2.00000
439 -1.2909 2.00000
440 -1.2774 2.00000
441 -1.2579 2.00000
442 -1.2545 2.00000
443 -1.2415 2.00000
444 -1.2267 2.00000
445 -1.2182 2.00000
446 -1.1881 2.00000
447 -1.1869 2.00000
448 -1.1736 2.00000
449 -1.1527 2.00000
450 -1.1393 2.00000
451 -1.1364 2.00000
452 -1.1271 2.00000
453 -1.1176 2.00000
454 -1.0965 2.00000
455 -1.0861 2.00000
456 -1.0632 2.00000
457 -1.0532 2.00000
458 -1.0488 2.00000
459 -1.0423 2.00000
460 -1.0245 2.00000
461 -1.0091 2.00000
462 -0.9873 2.00000
463 -0.9838 2.00000
464 -0.9739 2.00000
465 -0.9595 2.00000
466 -0.9522 2.00000
467 -0.9208 2.00000
468 -0.9093 2.00000
469 -0.9018 2.00000
470 -0.8875 2.00000
471 -0.8665 2.00000
472 -0.8571 2.00000
473 -0.8437 2.00000
474 -0.8246 2.00000
475 -0.8151 2.00000
476 -0.8099 2.00000
477 -0.8003 2.00000
478 -0.7877 2.00000
479 -0.7657 2.00000
480 -0.7553 2.00000
481 -0.7358 2.00000
482 -0.7286 2.00000
483 -0.7070 2.00000
484 -0.6944 2.00000
485 -0.6808 2.00000
486 -0.6722 2.00000
487 -0.6633 2.00000
488 -0.6517 2.00000
489 -0.6379 2.00000
490 -0.6146 2.00000
491 -0.6112 2.00000
492 -0.5852 2.00000
493 -0.5653 2.00000
494 -0.5556 2.00000
495 -0.5428 2.00000
496 -0.5257 2.00000
497 -0.5218 2.00000
498 -0.4898 2.00000
499 -0.4743 2.00000
500 -0.4531 2.00000
501 -0.4471 2.00000
502 -0.4259 2.00000
503 -0.4146 2.00000
504 -0.4016 2.00000
505 -0.3931 2.00000
506 -0.3714 2.00000
507 -0.3547 2.00000
508 -0.3457 2.00000
509 -0.3306 2.00000
510 -0.3223 2.00000
511 -0.3038 2.00000
512 -0.2904 2.00000
513 -0.2614 2.00000
514 -0.2542 2.00000
515 -0.2272 2.00000
516 -0.2224 2.00000
517 -0.1958 2.00000
518 -0.1868 2.00000
519 -0.1724 2.00000
520 -0.1558 2.00000
521 -0.1435 2.00000
522 -0.1376 2.00000
523 -0.1161 2.00000
524 -0.0915 2.00000
525 -0.0868 2.00000
526 -0.0706 2.00000
527 -0.0438 2.00000
528 -0.0397 2.00000
529 -0.0149 2.00000
530 0.0053 2.00000
531 0.0114 2.00000
532 0.0421 2.00000
533 0.0611 2.00000
534 0.1048 2.00000
535 0.1236 2.00000
536 0.1384 2.00000
537 0.1458 2.00000
538 0.1992 2.00000
539 0.2285 2.00000
540 0.2428 2.00000
541 0.2738 2.00000
542 0.3148 2.00000
543 0.3294 2.00000
544 0.3976 2.00000
545 0.4066 2.00000
546 0.4334 2.00000
547 0.4706 2.00000
548 0.4874 2.00000
549 0.4990 2.00000
550 0.5183 2.00000
551 0.5333 2.00000
552 0.5835 2.00000
553 0.6202 2.00000
554 0.6439 2.00000
555 0.6565 2.00000
556 0.6931 2.00000
557 0.7253 2.00000
558 0.7527 2.00000
559 0.7636 2.00000
560 0.7952 2.00000
561 0.8255 2.00000
562 0.8476 2.00000
563 0.9484 2.00000
564 1.0784 2.00000
565 1.1461 2.00000
566 1.1544 2.00000
567 1.2289 2.00000
568 1.2954 2.00000
569 1.4682 2.00000
570 1.4786 2.00000
571 1.5714 2.00000
572 1.6351 2.00000
573 1.7449 2.00001
574 1.8687 2.00050
575 1.9555 2.00382
576 2.2659 1.99567
577 4.3790 -0.00000
578 4.8614 -0.00000
579 5.1027 -0.00000
580 5.2017 -0.00000
581 5.3961 -0.00000
582 5.6148 -0.00000
583 5.6485 -0.00000
584 5.7431 -0.00000
585 5.8559 -0.00000
586 5.8768 -0.00000
587 5.9984 -0.00000
588 6.0503 -0.00000
589 6.1522 -0.00000
590 6.2263 -0.00000
591 6.2899 -0.00000
592 6.3259 -0.00000
593 6.3954 -0.00000
594 6.4541 -0.00000
595 6.4638 -0.00000
596 6.5241 -0.00000
597 6.5935 -0.00000
598 6.6096 -0.00000
599 6.6756 -0.00000
600 6.6991 -0.00000
601 6.7621 -0.00000
602 6.7803 -0.00000
603 6.8931 -0.00000
604 6.9481 -0.00000
605 6.9699 -0.00000
606 7.0403 -0.00000
607 7.0641 -0.00000
608 7.0855 -0.00000
609 7.1317 -0.00000
610 7.1707 -0.00000
611 7.2215 -0.00000
612 7.2401 -0.00000
613 7.3104 -0.00000
614 7.3466 -0.00000
615 7.3697 -0.00000
616 7.3824 -0.00000
617 7.4464 -0.00000
618 7.4587 -0.00000
619 7.5005 -0.00000
620 7.5587 -0.00000
621 7.5956 -0.00000
622 7.6314 -0.00000
623 7.6551 -0.00000
624 7.6970 -0.00000
625 7.7479 -0.00000
626 7.7787 0.00000
627 7.7884 0.00000
628 7.8410 0.00000
629 7.8994 0.00000
630 7.9180 0.00000
631 7.9514 0.00000
632 7.9902 0.00000
633 8.0104 0.00000
634 8.0496 0.00000
635 8.0514 0.00000
636 8.0744 0.00000
637 8.1142 0.00000
638 8.1154 0.00000
639 8.1464 0.00000
640 8.1496 0.00000
641 8.1612 0.00000
642 8.2149 0.00000
643 8.2454 0.00000
644 8.2722 0.00000
645 8.2928 0.00000
646 8.3180 0.00000
647 8.3576 0.00000
648 8.3982 0.00000
649 8.4114 0.00000
650 8.4335 0.00000
651 8.4841 0.00000
652 8.4998 0.00000
653 8.5226 0.00000
654 8.5479 0.00000
655 8.5812 0.00000
656 8.5902 0.00000
657 8.6173 0.00000
658 8.6298 0.00000
659 8.6610 0.00000
660 8.6967 0.00000
661 8.7052 0.00000
662 8.7542 0.00000
663 8.7737 0.00000
664 8.7916 0.00000
665 8.8259 0.00000
666 8.8516 0.00000
667 8.8759 0.00000
668 8.8915 0.00000
669 8.9131 0.00000
670 8.9295 0.00000
671 8.9413 0.00000
672 8.9573 0.00000
673 8.9882 0.00000
674 9.0341 0.00000
675 9.0517 0.00000
676 9.0646 0.00000
677 9.0743 0.00000
678 9.1131 0.00000
679 9.1289 0.00000
680 9.1859 0.00000
681 9.2037 0.00000
682 9.2094 0.00000
683 9.2364 0.00000
684 9.2434 0.00000
685 9.2560 0.00000
686 9.2746 0.00000
687 9.2963 0.00000
688 9.3237 0.00000
689 9.3532 0.00000
690 9.3813 0.00000
691 9.3929 0.00000
692 9.4446 0.00000
693 9.4927 0.00000
694 9.5049 0.00000
695 9.5451 0.00000
696 9.5737 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.997 26.508 -0.000 -0.002 0.011 -0.000 -0.003 0.020
26.508 36.994 -0.000 -0.002 0.015 -0.000 -0.004 0.028
-0.000 -0.000 4.250 -0.001 0.001 7.925 -0.002 0.001
-0.002 -0.002 -0.001 4.256 0.000 -0.002 7.936 0.000
0.011 0.015 0.001 0.000 4.257 0.001 0.000 7.937
-0.000 -0.000 7.925 -0.002 0.001 14.787 -0.004 0.002
-0.003 -0.004 -0.002 7.936 0.000 -0.004 14.807 0.000
0.020 0.028 0.001 0.000 7.937 0.002 0.000 14.810
total augmentation occupancy for first ion, spin component: 1
14.407 -7.728 -2.086 -0.826 -0.006 0.827 0.332 0.016
-7.728 4.277 1.248 0.493 -0.009 -0.485 -0.197 -0.004
-2.086 1.248 5.686 -0.020 -0.057 -1.851 0.011 0.015
-0.826 0.493 -0.020 6.594 -0.418 0.011 -2.216 0.151
-0.006 -0.009 -0.057 -0.418 7.236 0.015 0.152 -2.452
0.827 -0.485 -1.851 0.011 0.015 0.622 -0.003 -0.004
0.332 -0.197 0.011 -2.216 0.152 -0.003 0.765 -0.056
0.016 -0.004 0.015 0.151 -2.452 -0.004 -0.056 0.853
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13731.48489-13818.08194-11320.72630 373.08870 474.49799 175.01397
Hartree 9195.92843 9253.79646 10223.86725 41.76077 231.01592 102.20455
E(xc) -5288.67176 -5287.54911 -5287.92552 -0.08831 0.73813 0.15585
Local -12210.76197-12179.40386-15527.29185 -370.58055 -676.96847 -266.90229
n-local -1130.51489 -1158.92198 -1089.21166 18.16014 -0.96866 0.08532
augment 580.49652 584.20103 578.08201 -2.57718 -1.46907 -0.34453
Kinetic 21037.34348 21059.29068 20993.45367 -47.16290 -43.88470 -17.98884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -119.0190919 -118.0227186 -1.1064143 12.6006722 -17.0388589 -7.7759758
in kB -59.7013778 -59.2015852 -0.5549904 6.3206455 -8.5468922 -3.9005210
external PRESSURE = -39.8193178 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.132E+02 -.635E+02 -.234E+01 0.107E+02 0.591E+02 0.758E+00 0.256E+00 0.814E+01 0.353E+01 0.158E-02 0.147E-02 0.156E-02
-.283E+02 0.192E+01 -.140E+02 0.241E+02 -.141E+01 0.130E+02 0.439E+01 -.150E+01 0.102E+01 -.128E-02 -.141E-02 0.306E-02
0.393E+02 -.485E+02 0.257E+02 -.366E+02 0.420E+02 -.223E+02 -.121E+01 0.877E+01 -.574E+01 -.298E-03 -.187E-02 -.436E-03
0.327E+02 0.153E+02 -.108E+01 -.309E+02 -.128E+02 0.372E+01 -.313E+01 0.232E+01 -.445E+01 -.193E-02 -.285E-02 -.427E-03
0.401E+02 -.504E+02 0.132E+02 -.421E+02 0.440E+02 -.191E+02 -.330E+01 0.788E+01 0.752E+01 0.128E-02 -.262E-02 -.555E-03
-.310E+02 -.244E+02 0.238E+02 0.233E+02 0.295E+02 -.304E+02 0.103E+02 -.408E+01 0.667E+01 0.164E-02 0.213E-02 -.101E-02
0.412E+02 -.418E+01 0.172E+02 -.357E+02 0.151E+01 -.155E+02 -.490E+01 0.511E+01 -.348E+01 0.374E-03 -.494E-02 0.127E-03
0.131E+01 0.541E+02 -.300E+02 -.319E+01 -.572E+02 0.302E+02 0.216E+01 0.648E+01 -.152E+01 0.241E-02 -.309E-02 0.176E-03
-.327E+02 -.124E+02 0.674E+01 0.294E+02 0.911E+01 -.600E+01 0.533E+00 0.473E+01 -.208E+01 0.187E-04 -.181E-02 0.161E-02
0.408E+02 0.261E+02 -.405E+02 -.423E+02 -.212E+02 0.458E+02 -.165E+00 -.258E+01 -.454E+01 0.546E-03 -.904E-03 -.405E-03
0.622E+02 -.286E+02 0.287E+02 -.537E+02 0.236E+02 -.232E+02 -.919E+01 0.356E+01 -.842E+01 0.167E-02 0.191E-03 0.117E-02
0.414E+02 0.457E+02 0.131E+02 -.365E+02 -.415E+02 -.100E+02 -.920E+01 -.561E+01 -.912E+01 -.103E-02 0.127E-02 -.186E-03
-.819E+02 0.403E+01 0.352E+02 0.822E+02 -.496E+01 -.353E+02 -.852E+00 0.197E+01 -.205E-01 0.170E-02 -.167E-02 -.176E-02
0.235E+01 0.422E+02 -.278E+01 -.248E+01 -.397E+02 0.169E+01 -.327E+01 0.766E+00 0.149E+01 0.171E-02 -.517E-02 0.104E-02
0.550E+02 0.296E+02 -.108E+02 -.472E+02 -.256E+02 0.888E+01 -.126E+02 -.149E+02 0.873E+01 0.917E-03 0.267E-02 -.156E-02
0.443E+02 0.517E+02 0.157E+02 -.409E+02 -.456E+02 -.124E+02 -.654E+01 -.611E+01 -.523E+01 -.178E-03 -.523E-03 -.274E-05
-.483E+02 -.414E+02 0.317E+02 0.513E+02 0.359E+02 -.336E+02 -.222E+00 0.656E+01 -.899E+00 0.740E-03 0.139E-02 0.104E-02
0.516E+01 0.446E+02 -.432E+02 -.106E+02 -.351E+02 0.457E+02 0.467E+01 -.109E+02 -.260E+01 -.220E-03 0.340E-02 -.322E-04
0.293E+02 -.249E+02 -.329E+02 -.283E+02 0.215E+02 0.263E+02 -.169E+01 0.116E+01 0.802E+01 -.312E-03 0.152E-02 0.295E-02
0.257E+02 0.198E+02 -.338E+02 -.265E+02 -.183E+02 0.283E+02 0.772E+01 -.414E+00 0.569E+01 -.102E-03 -.286E-03 0.157E-02
-.670E+02 -.186E+02 0.249E+02 0.696E+02 0.172E+02 -.260E+02 -.122E+01 -.224E+01 0.408E+01 0.773E-03 0.359E-02 -.385E-02
0.342E+02 0.633E+02 -.902E+02 -.371E+02 -.481E+02 0.833E+02 0.147E+01 -.200E+02 0.128E+02 -.113E-02 0.163E-02 0.133E-02
0.787E+01 -.437E+02 0.535E+01 -.985E+01 0.417E+02 -.697E+01 0.146E+01 0.192E+01 0.210E+01 0.117E-02 0.272E-02 -.321E-02
0.147E+02 0.345E+02 -.629E+02 -.151E+02 -.301E+02 0.552E+02 0.729E+01 -.991E+01 0.149E+02 0.211E-02 0.353E-02 -.353E-02
-.610E+02 -.385E+02 0.185E+01 0.532E+02 0.361E+02 -.454E+01 0.977E+01 -.736E+00 0.296E+01 0.214E-02 0.338E-03 -.275E-02
-.415E+02 0.258E+02 0.207E+02 0.384E+02 -.207E+02 -.168E+02 0.166E+01 -.600E+01 -.627E+01 -.590E-03 -.218E-02 0.287E-02
0.190E+02 -.422E+02 0.200E+02 -.174E+02 0.374E+02 -.187E+02 -.441E+00 0.728E+01 -.400E+01 -.191E-03 -.114E-02 -.199E-02
0.151E+02 0.325E+02 -.920E+00 -.126E+02 -.290E+02 0.125E+01 0.312E+00 -.279E+01 0.708E+00 -.596E-03 -.245E-02 -.553E-03
-.209E+02 -.523E+02 -.165E+02 0.181E+02 0.490E+02 0.155E+02 0.374E+01 0.532E+01 0.171E+01 -.165E-03 -.153E-02 0.383E-02
-.247E+02 -.196E+02 0.456E+02 0.174E+02 0.251E+02 -.487E+02 0.585E+01 -.404E+01 0.415E+01 -.226E-02 0.317E-02 -.218E-02
0.379E+02 -.131E+02 0.106E+02 -.348E+02 0.104E+02 -.869E+01 -.134E+01 0.400E+01 -.352E+01 0.258E-02 -.505E-02 0.215E-02
0.184E+02 0.714E+02 -.398E+02 -.181E+02 -.746E+02 0.384E+02 -.517E+00 0.420E+01 0.160E+01 -.151E-02 -.285E-02 0.181E-02
-.136E+02 -.395E+02 -.314E+02 0.150E+02 0.320E+02 0.287E+02 -.967E+01 0.999E+01 0.568E+01 -.596E-03 -.296E-02 -.253E-03
-.570E+01 0.281E+02 -.216E+02 0.608E+01 -.259E+02 0.171E+02 0.489E+00 0.735E+00 0.909E+01 -.750E-04 -.164E-02 0.518E-03
-.156E+02 -.343E+02 -.527E+02 0.206E+02 0.236E+02 0.522E+02 -.364E+01 0.124E+02 0.313E+01 -.427E-03 0.315E-03 0.272E-02
0.595E+02 0.273E+02 0.396E+02 -.624E+02 -.242E+02 -.391E+02 -.182E+00 -.315E+01 -.176E+01 -.210E-02 0.224E-02 0.157E-03
-.251E+02 -.625E+01 -.381E+01 0.246E+02 0.245E+01 0.212E+01 -.165E+00 0.340E+01 0.837E+00 -.642E-03 -.232E-02 -.489E-04
-.346E+02 0.320E+02 -.140E+02 0.337E+02 -.309E+02 0.126E+02 0.171E+01 0.999E+00 0.202E+01 0.831E-03 -.771E-02 -.150E-03
0.309E+02 -.305E+02 -.106E+02 -.285E+02 0.255E+02 0.906E+01 -.407E+01 0.385E+01 0.538E+01 -.245E-04 0.265E-02 -.191E-02
0.237E+02 0.478E+02 0.101E+01 -.212E+02 -.420E+02 -.734E+00 -.171E+01 -.454E+01 0.131E+00 -.822E-03 -.321E-02 0.314E-03
-.402E+02 -.429E+02 0.214E+02 0.349E+02 0.364E+02 -.181E+02 0.753E+01 0.447E+01 -.599E+01 0.213E-03 0.226E-02 0.127E-02
-.296E+02 0.451E+02 -.242E+01 0.250E+02 -.387E+02 0.134E+01 0.424E+01 -.967E+01 0.134E+01 -.140E-02 0.304E-02 0.918E-03
-.289E+01 -.156E+02 -.292E+01 0.856E+00 0.148E+02 0.248E+01 0.417E+01 -.937E+00 -.497E+00 -.168E-02 0.188E-02 0.143E-02
0.338E+02 0.354E+02 -.163E+02 -.307E+02 -.299E+02 0.145E+02 0.337E+00 -.850E+01 0.848E+00 0.454E-03 0.276E-04 0.236E-02
-.317E+02 -.347E+02 0.959E+01 0.284E+02 0.297E+02 -.877E+01 0.708E+01 0.301E+01 -.272E+01 0.164E-03 0.370E-02 -.237E-02
-.462E+02 0.480E+02 -.347E+02 0.402E+02 -.396E+02 0.300E+02 0.949E+01 -.131E+02 0.120E+02 0.517E-03 0.257E-02 0.334E-03
0.119E+02 -.469E+02 -.458E+01 -.990E+01 0.437E+02 0.321E+01 -.205E+01 0.280E+01 0.162E+01 -.553E-03 0.397E-02 -.117E-02
0.164E+02 0.271E+02 -.193E+02 -.135E+02 -.216E+02 0.174E+02 -.723E+00 -.103E+02 0.458E+01 0.675E-04 0.563E-02 -.192E-02
-.113E+02 -.604E+02 0.884E+00 0.108E+02 0.549E+02 -.230E+01 -.625E+01 0.114E+02 0.545E+01 0.125E-03 0.382E-02 -.739E-03
-.735E+02 -.714E+00 -.271E+02 0.758E+02 0.425E+00 0.276E+02 -.299E+01 0.209E+01 -.507E+00 0.775E-03 -.954E-03 0.189E-02
0.329E+02 -.464E+02 -.593E+01 -.285E+02 0.402E+02 0.224E+01 -.242E+01 0.793E+01 0.352E+01 0.190E-02 -.299E-02 -.362E-02
-.110E+02 0.257E+02 0.121E+02 0.940E+01 -.232E+02 -.929E+01 0.178E+01 0.540E+00 -.387E+01 0.521E-03 -.289E-02 -.134E-02
-.148E+02 -.369E+02 -.512E+01 0.159E+02 0.348E+02 0.517E+01 -.228E+01 0.175E+01 -.868E+00 0.136E-02 -.167E-02 0.431E-03
-.224E+02 -.259E+02 0.519E+02 0.173E+02 0.310E+02 -.545E+02 0.681E+01 -.763E+01 0.155E+01 -.157E-02 0.172E-02 0.819E-03
0.228E+02 -.127E+02 0.348E+02 -.193E+02 0.919E+01 -.282E+02 -.142E+01 0.744E+01 -.111E+02 -.210E-02 -.464E-02 0.203E-02
0.734E+01 0.709E+02 -.238E+02 -.556E+01 -.727E+02 0.245E+02 -.210E+01 0.534E+01 -.207E+01 -.222E-02 -.180E-02 0.157E-02
-.361E+02 -.158E+01 -.143E+02 0.333E+02 0.371E+00 0.122E+02 0.192E+01 -.447E+00 0.121E+01 -.565E-03 -.443E-02 -.146E-02
-.126E+02 0.401E+02 -.920E+01 0.142E+02 -.379E+02 0.803E+01 -.126E+01 -.181E+01 0.239E+01 0.122E-02 -.385E-02 -.167E-02
0.338E+02 -.171E+02 -.341E+01 -.299E+02 0.154E+02 0.224E+01 -.607E+01 0.798E+00 0.232E+01 -.833E-03 0.280E-05 0.140E-02
0.170E+02 0.489E+02 0.287E+02 -.143E+02 -.446E+02 -.258E+02 -.218E+01 -.418E+01 -.581E+01 0.568E-03 0.127E-02 -.188E-03
-.514E+02 -.157E+02 -.887E+01 0.461E+02 0.107E+02 0.749E+01 0.450E+01 0.652E+01 0.210E+00 -.155E-02 -.164E-02 -.349E-03
-.125E+02 0.256E+02 0.264E+00 0.136E+02 -.241E+02 0.162E+00 -.291E+01 0.714E+00 -.359E+00 -.626E-03 -.509E-02 0.245E-02
0.325E+02 -.432E+02 -.258E+02 -.286E+02 0.370E+02 0.233E+02 -.276E+01 0.525E+01 0.448E+01 -.763E-03 0.280E-02 -.166E-02
0.253E+02 0.604E+02 -.180E+01 -.223E+02 -.528E+02 0.323E+01 -.186E+01 -.658E+01 -.788E+00 -.112E-02 -.718E-03 0.155E-02
-.567E+02 -.250E+02 0.350E+02 0.587E+02 0.218E+02 -.365E+02 0.218E+01 0.260E+01 -.205E+01 0.109E-02 0.245E-02 -.221E-03
-.520E+02 0.255E+02 0.952E+01 0.458E+02 -.221E+02 -.912E+01 0.647E+01 -.548E+01 0.160E+01 0.246E-02 0.392E-02 0.109E-02
0.166E+01 -.195E+02 0.518E-01 -.200E+01 0.172E+02 -.179E+00 0.102E+01 -.115E+01 0.153E+01 -.598E-03 0.167E-02 0.154E-02
0.424E+02 0.189E+02 -.325E+01 -.378E+02 -.143E+02 0.113E+01 -.496E+01 -.480E+01 0.132E+00 0.130E-02 0.210E-02 0.181E-02
-.260E+02 -.271E+02 0.566E+01 0.230E+02 0.242E+02 -.391E+01 0.242E+01 -.249E+00 -.335E+01 0.435E-03 0.499E-02 -.182E-02
0.182E+02 0.242E+02 -.675E+02 -.226E+02 -.138E+02 0.642E+02 0.498E+01 -.145E+02 0.604E+01 0.787E-03 0.184E-02 0.218E-02
0.155E+02 -.398E+02 -.208E+02 -.135E+02 0.379E+02 0.174E+02 -.102E+01 -.871E+00 0.387E+01 -.219E-02 0.181E-02 -.171E-02
0.572E+02 0.561E+02 -.782E+01 -.529E+02 -.467E+02 0.943E+01 -.253E+01 -.184E+02 -.238E+01 -.202E-03 0.168E-02 -.271E-02
0.236E+02 -.518E+02 -.883E+02 -.260E+02 0.614E+02 0.101E+03 0.186E+01 -.104E+02 -.962E+01 0.265E-03 0.271E-02 0.455E-02
0.256E+02 0.338E+02 0.309E+02 -.293E+02 -.538E+02 -.416E+02 0.482E+01 0.175E+02 0.121E+02 -.234E-02 -.602E-02 0.720E-03
-.202E+01 -.294E+02 0.107E+03 0.843E+01 0.397E+02 -.123E+03 -.635E+01 -.132E+02 0.147E+02 0.837E-03 -.109E-02 -.210E-02
0.293E+02 0.112E+02 -.124E+03 -.309E+02 -.175E+02 0.137E+03 0.221E+01 0.738E+01 -.116E+02 -.842E-03 -.467E-02 0.135E-02
0.368E+02 -.723E+01 0.871E+02 -.517E+02 0.110E+02 -.998E+02 0.156E+02 -.408E+01 0.117E+02 -.143E-02 -.238E-02 -.439E-02
0.459E+02 0.192E+02 -.102E+03 -.561E+02 -.236E+02 0.119E+03 0.128E+02 0.342E+01 -.137E+02 -.283E-02 -.431E-02 0.512E-03
-.697E+01 -.660E+02 -.604E+02 0.237E+02 0.746E+02 0.679E+02 -.144E+02 -.852E+01 -.816E+01 0.310E-02 -.351E-02 0.177E-02
-.327E+01 -.872E+02 -.381E+02 0.669E+01 0.986E+02 0.506E+02 -.297E+01 -.119E+02 -.120E+02 0.270E-02 -.134E-02 -.617E-03
0.684E+01 0.306E+02 0.104E+03 -.509E+01 -.277E+02 -.121E+03 -.309E+00 -.765E+01 0.140E+02 0.953E-03 -.858E-02 -.312E-02
0.908E+01 0.112E+03 -.615E+02 -.845E+01 -.125E+03 0.719E+02 -.140E+01 0.104E+02 -.114E+02 0.416E-02 -.767E-02 0.210E-02
0.589E+02 0.538E+02 0.391E+02 -.706E+02 -.628E+02 -.464E+02 0.985E+01 0.849E+01 0.796E+01 0.460E-02 -.828E-02 -.162E-03
0.988E+01 0.198E+02 -.964E+02 -.151E+02 -.182E+02 0.113E+03 0.868E+01 -.255E+01 -.134E+02 0.180E-02 -.651E-02 0.255E-02
-.604E+02 -.839E+01 -.188E+02 0.776E+02 0.435E+01 0.329E+02 -.143E+02 0.293E+01 -.151E+02 0.397E-02 0.267E-02 0.147E-02
0.326E+02 -.131E+02 0.124E+03 -.285E+02 0.470E+01 -.137E+03 -.880E+01 0.809E+01 0.919E+01 -.186E-02 0.191E-02 -.172E-02
-.838E+01 0.312E+02 -.765E+02 0.106E+02 -.294E+02 0.929E+02 -.342E+01 -.616E+01 -.130E+02 -.799E-03 -.392E-02 0.335E-02
0.154E+02 0.815E+02 0.316E+02 -.133E+02 -.979E+02 -.424E+02 -.137E+01 0.140E+02 0.115E+02 0.410E-03 0.735E-03 -.313E-02
0.392E+02 -.112E+02 0.944E+02 -.463E+02 0.166E+02 -.108E+03 0.757E+01 -.683E+01 0.113E+02 0.547E-03 -.139E-02 0.471E-03
0.467E+02 -.783E+01 -.111E+03 -.593E+02 0.162E+02 0.126E+03 0.141E+02 -.348E+01 -.760E+01 -.897E-03 0.684E-02 0.334E-02
0.388E+02 -.459E+02 0.706E+02 -.523E+02 0.563E+02 -.825E+02 0.119E+02 -.981E+01 0.111E+02 -.216E-02 0.260E-02 0.303E-02
-.143E+02 0.794E+02 -.123E+03 0.162E+02 -.968E+02 0.144E+03 0.606E+01 0.147E+02 -.132E+02 0.413E-02 -.686E-03 0.292E-02
-.791E+02 0.866E+02 0.729E+02 0.913E+02 -.101E+03 -.834E+02 -.139E+02 0.139E+02 0.892E+01 0.212E-02 -.549E-02 -.376E-02
-.408E+02 0.760E+01 -.443E+02 0.466E+02 -.301E+01 0.567E+02 -.641E+01 -.609E+01 -.104E+02 0.218E-02 -.577E-02 0.169E-02
0.499E+01 0.835E+02 0.728E+02 -.312E+01 -.942E+02 -.846E+02 -.123E+01 0.890E+01 0.118E+02 0.261E-02 -.587E-02 0.362E-03
0.264E+02 0.258E+02 0.110E+03 -.353E+02 -.223E+02 -.129E+03 0.899E+01 -.666E+01 0.152E+02 0.175E-02 0.335E-02 -.542E-02
0.587E+02 -.380E-01 -.122E+03 -.683E+02 0.330E+01 0.138E+03 0.106E+02 -.764E+00 -.112E+02 -.382E-03 0.237E-02 0.438E-02
0.256E+02 -.333E+02 0.901E+02 -.341E+02 0.444E+02 -.101E+03 0.120E+02 -.102E+02 0.785E+01 0.138E-02 0.496E-02 -.370E-02
0.124E+02 0.791E+02 -.841E+02 -.210E+02 -.874E+02 0.951E+02 0.114E+02 0.662E+01 -.879E+01 0.150E-02 -.463E-03 0.115E-02
-.285E+02 -.152E+02 -.509E+02 0.442E+02 0.274E+02 0.537E+02 -.148E+02 -.131E+02 -.295E+01 0.442E-03 -.275E-02 0.323E-02
-.341E+02 0.715E+02 0.703E+02 0.505E+02 -.804E+02 -.779E+02 -.163E+02 0.883E+01 0.708E+01 0.189E-02 -.586E-02 0.339E-02
-.507E+02 -.733E+02 -.378E+02 0.678E+02 0.802E+02 0.515E+02 -.172E+02 -.452E+01 -.130E+02 0.343E-02 0.275E-02 0.454E-02
-.229E+02 0.154E+02 0.606E+02 0.322E+02 -.215E+02 -.817E+02 -.106E+02 0.942E+01 0.189E+02 -.926E-03 0.157E-02 0.370E-03
0.197E+02 -.130E+02 0.815E+02 -.203E+02 0.157E+02 -.973E+02 0.372E+00 -.335E+01 0.150E+02 -.102E-03 0.234E-02 0.259E-02
-.606E+00 0.123E+02 -.722E+02 0.529E+01 -.212E+02 0.733E+02 -.497E+01 0.931E+01 0.488E+00 -.109E-02 0.828E-03 0.539E-02
0.712E+02 -.296E+02 0.673E+02 -.897E+02 0.365E+02 -.770E+02 0.169E+02 -.755E+01 0.101E+02 -.476E-02 0.151E-02 0.357E-02
0.656E+02 0.271E+02 -.668E+02 -.879E+02 -.374E+02 0.695E+02 0.192E+02 0.113E+02 -.332E+01 -.649E-03 -.432E-03 0.520E-02
-.798E+02 0.326E+02 0.754E+02 0.901E+02 -.489E+02 -.868E+02 -.113E+02 0.167E+02 0.983E+01 0.294E-02 0.390E-02 -.368E-02
-.833E+02 -.114E+03 -.561E+01 0.106E+03 0.140E+03 0.103E+02 -.169E+02 -.114E+02 -.112E+02 0.388E-02 0.118E-01 -.704E-02
-.168E+02 -.427E+02 0.118E+03 0.225E+02 0.489E+02 -.154E+03 -.679E+01 0.308E+01 0.250E+02 -.141E-02 0.932E-02 -.581E-02
0.379E+02 -.269E+02 0.578E+02 -.503E+02 0.263E+02 -.619E+02 0.122E+02 0.148E+01 0.330E+01 0.809E-04 0.540E-02 -.553E-02
-.573E+02 -.317E+02 -.756E+02 0.771E+02 0.227E+02 0.808E+02 -.201E+02 0.105E+02 -.212E+01 0.228E-02 0.672E-02 -.169E-02
0.115E+02 -.527E+02 0.952E+02 -.153E+02 0.584E+02 -.114E+03 0.881E+01 -.333E+01 0.129E+02 0.389E-04 0.644E-02 -.533E-02
0.716E+02 0.402E+02 -.776E+02 -.982E+02 -.579E+02 0.850E+02 0.197E+02 0.181E+02 -.903E+01 0.635E-03 0.365E-02 -.510E-02
-.606E+02 0.441E+02 0.423E+02 0.721E+02 -.568E+02 -.548E+02 -.102E+02 0.122E+02 0.130E+02 0.891E-03 0.408E-03 0.147E-02
0.118E+02 -.552E+02 -.818E+02 -.179E+02 0.658E+02 0.917E+02 0.609E+01 -.113E+02 -.747E+01 -.737E-03 0.303E-02 -.908E-03
0.290E+02 0.124E+02 0.614E+02 -.397E+02 -.253E+02 -.703E+02 0.109E+02 0.146E+02 0.799E+01 -.234E-02 -.289E-02 0.466E-03
-.549E+02 -.577E+02 0.789E+02 0.666E+02 0.759E+02 -.902E+02 -.116E+02 -.169E+02 0.121E+02 0.304E-02 -.187E-02 -.671E-02
-.175E+02 0.660E+02 -.658E+02 0.227E+02 -.837E+02 0.755E+02 -.628E+01 0.150E+02 -.108E+02 -.590E-04 -.620E-02 0.108E-02
0.408E+02 -.228E+00 0.758E+02 -.527E+02 -.910E+00 -.874E+02 0.103E+02 0.846E+00 0.121E+02 0.150E-02 -.282E-02 -.657E-02
0.290E+02 -.329E+02 -.682E+02 -.384E+02 0.433E+02 0.836E+02 0.956E+01 -.108E+02 -.146E+02 -.226E-02 -.176E-02 -.641E-03
-.457E+02 -.555E+01 -.101E+03 0.555E+02 0.304E+01 0.118E+03 -.111E+02 0.302E+01 -.150E+02 -.115E-02 -.227E-02 0.804E-02
0.736E+01 -.570E+01 0.835E+02 0.272E+01 -.371E+00 -.101E+03 -.140E+02 0.552E+01 0.138E+02 -.318E-02 -.365E-02 0.230E-02
0.245E+02 -.442E+02 -.906E+02 -.307E+02 0.551E+02 0.104E+03 0.549E+01 -.138E+02 -.115E+02 -.918E-03 0.189E-02 0.448E-02
-.324E+02 -.262E+02 0.640E+02 0.435E+02 0.399E+02 -.753E+02 -.110E+02 -.164E+02 0.100E+02 0.260E-02 -.597E-02 0.301E-02
-.551E+01 0.112E+03 -.733E+02 0.773E+01 -.127E+03 0.846E+02 -.295E+01 0.140E+02 -.121E+02 0.956E-04 -.959E-02 0.215E-02
0.532E+02 0.813E+02 0.427E+02 -.647E+02 -.933E+02 -.501E+02 0.809E+01 0.109E+02 0.762E+01 -.419E-02 -.718E-02 0.263E-02
0.144E+02 -.873E+01 -.803E+02 -.195E+02 0.182E+02 0.943E+02 0.659E+01 -.970E+01 -.127E+02 0.994E-03 -.647E-02 0.445E-02
-.439E+02 0.815E+01 -.204E+02 0.512E+02 -.169E+02 0.331E+02 -.715E+01 0.897E+01 -.125E+02 0.109E-02 0.408E-02 -.218E-02
0.544E+02 -.413E+02 0.143E+03 -.613E+02 0.420E+02 -.159E+03 0.660E+00 -.231E+01 0.945E+01 -.609E-03 0.171E-02 -.741E-02
0.246E+02 0.253E+02 -.594E+02 -.392E+02 -.207E+02 0.656E+02 0.147E+02 -.781E+01 -.297E+01 -.112E-02 -.379E-02 0.624E-03
-.977E+01 0.296E+02 0.963E+02 0.122E+02 -.331E+02 -.112E+03 -.234E+01 0.418E+01 0.138E+02 -.102E-02 0.112E-02 -.242E-02
-.615E+01 0.229E+02 0.933E+02 0.375E+01 -.269E+02 -.118E+03 0.480E+01 -.217E+01 0.177E+02 0.611E-03 -.513E-02 -.159E-02
0.604E+02 0.560E+02 -.541E+02 -.733E+02 -.604E+02 0.699E+02 0.139E+02 0.501E+01 -.138E+02 -.302E-02 0.513E-02 0.252E-02
0.644E+02 -.340E+02 0.715E+02 -.757E+02 0.481E+02 -.836E+02 0.130E+02 -.140E+02 0.106E+02 -.151E-02 0.359E-02 0.140E-02
-.277E+02 0.593E+01 -.668E+02 0.450E+02 -.865E+00 0.750E+02 -.173E+02 -.551E+01 -.830E+01 -.235E-02 -.155E-02 0.195E-02
-.180E+02 0.490E+02 0.665E+02 0.349E+02 -.540E+02 -.785E+02 -.170E+02 0.491E+01 0.113E+02 0.116E-02 -.167E-02 -.238E-04
0.563E+02 0.181E+02 -.512E+02 -.688E+02 -.874E+01 0.594E+02 0.125E+02 -.112E+02 -.658E+01 0.409E-03 -.747E-02 0.385E-02
-.268E+02 0.499E+02 0.678E+02 0.319E+02 -.565E+02 -.805E+02 -.543E+01 0.682E+01 0.116E+02 -.612E-03 -.921E-02 -.200E-04
0.142E+02 -.108E+02 0.992E+02 -.189E+02 0.147E+02 -.116E+03 0.585E+01 -.626E+01 0.137E+02 -.616E-04 0.140E-02 -.509E-02
0.285E+02 0.524E+02 -.824E+02 -.363E+02 -.627E+02 0.960E+02 0.717E+01 0.808E+01 -.134E+02 -.784E-03 -.150E-02 0.194E-02
0.323E+02 -.370E+02 0.561E+02 -.444E+02 0.459E+02 -.648E+02 0.126E+02 -.865E+01 0.787E+01 -.180E-02 0.338E-02 -.172E-02
0.277E+02 0.634E+02 -.602E+02 -.414E+02 -.749E+02 0.685E+02 0.147E+02 0.114E+02 -.734E+01 -.602E-03 -.347E-02 -.497E-05
-.578E+02 -.104E+02 -.950E+02 0.816E+02 0.191E+02 0.103E+03 -.196E+02 -.943E+01 -.870E+01 0.307E-03 -.657E-02 -.919E-03
-.455E+02 0.456E+02 0.724E+02 0.594E+02 -.486E+02 -.833E+02 -.123E+02 0.326E+01 0.100E+02 0.473E-02 -.751E-02 0.101E-03
-.510E+02 -.162E+02 -.104E+03 0.615E+02 0.196E+02 0.121E+03 -.109E+02 -.381E+01 -.149E+02 -.746E-03 0.180E-02 0.636E-02
0.188E+01 -.682E+01 0.120E+03 -.684E+00 0.552E+01 -.144E+03 -.327E+01 0.736E+01 0.183E+02 -.912E-03 0.383E-02 0.550E-03
0.449E+01 -.396E+02 0.719E+02 -.948E+01 0.504E+02 -.806E+02 0.502E+01 -.931E+01 0.874E+01 -.166E-02 0.466E-02 0.600E-03
-.264E+02 -.792E+01 -.866E+02 0.354E+02 0.617E+00 0.102E+03 -.809E+01 0.110E+02 -.123E+02 0.116E-02 -.961E-03 0.709E-02
0.368E+02 -.363E+02 0.678E+02 -.522E+02 0.422E+02 -.782E+02 0.156E+02 -.568E+01 0.978E+01 -.217E-02 0.245E-02 0.130E-02
0.363E+02 0.297E+02 -.732E+02 -.518E+02 -.386E+02 0.797E+02 0.143E+02 0.940E+01 -.611E+01 -.205E-02 -.866E-03 0.405E-02
0.129E+02 -.605E+02 -.104E+03 -.951E+01 0.727E+02 0.119E+03 -.898E+01 -.103E+02 -.998E+01 -.164E-02 0.690E-02 0.166E-02
-.438E+01 0.476E+02 0.722E+02 0.163E+02 -.592E+02 -.825E+02 -.127E+02 0.112E+02 0.871E+01 -.129E-02 0.263E-02 -.214E-02
-.278E+02 -.462E+02 -.702E+02 0.366E+02 0.547E+02 0.869E+02 -.892E+01 -.765E+01 -.162E+02 0.564E-03 0.794E-02 -.312E-02
-.264E+02 -.509E+02 0.134E+03 0.293E+02 0.578E+02 -.165E+03 -.435E+01 0.315E+01 0.196E+02 -.123E-02 0.995E-02 -.642E-02
0.111E+02 -.508E+02 0.717E+02 -.152E+02 0.603E+02 -.843E+02 0.405E+01 -.884E+01 0.124E+02 -.117E-02 0.507E-02 -.299E-02
-.602E+02 -.182E+02 -.603E+02 0.737E+02 0.502E+01 0.725E+02 -.130E+02 0.146E+02 -.100E+02 -.437E-03 0.825E-02 -.178E-02
0.119E+02 -.410E+02 0.694E+02 -.204E+02 0.421E+02 -.869E+02 0.112E+02 0.115E+00 0.150E+02 -.390E-02 0.639E-02 -.412E-02
0.308E+02 -.371E+01 -.725E+02 -.477E+02 -.396E+01 0.844E+02 0.157E+02 0.843E+01 -.122E+02 -.231E-03 0.707E-02 -.261E-02
0.245E+01 -.678E+02 -.984E+02 0.303E+01 0.819E+02 0.116E+03 -.111E+02 -.117E+02 -.124E+02 -.174E-02 0.598E-02 0.277E-02
-.244E+02 0.369E+02 0.452E+02 0.357E+02 -.449E+02 -.560E+02 -.995E+01 0.753E+01 0.112E+02 -.183E-02 0.114E-02 0.633E-03
-.322E+01 -.578E+02 -.810E+02 -.184E+00 0.708E+02 0.957E+02 0.339E+01 -.129E+02 -.133E+02 0.599E-03 0.452E-02 -.483E-03
-.623E+02 0.364E+02 0.327E+02 0.707E+02 -.464E+02 -.392E+02 -.793E+01 0.807E+01 0.675E+01 0.280E-02 -.391E-02 -.707E-03
-.453E+02 -.105E+02 0.119E+03 0.596E+02 0.173E+02 -.139E+03 -.139E+02 -.122E+02 0.163E+02 0.163E-02 -.162E-02 -.638E-02
0.123E+01 0.409E+02 -.791E+02 -.653E+01 -.493E+02 0.925E+02 0.551E+01 0.943E+01 -.125E+02 0.701E-03 -.697E-02 0.617E-04
0.346E+02 -.358E+02 0.606E+02 -.523E+02 0.455E+02 -.672E+02 0.171E+02 -.103E+02 0.685E+01 -.203E-03 -.279E-02 -.386E-02
0.300E+02 0.433E+02 -.707E+02 -.425E+02 -.527E+02 0.800E+02 0.131E+02 0.930E+01 -.781E+01 0.112E-02 -.435E-02 -.254E-02
-.843E+02 -.367E+02 -.757E+02 0.101E+03 0.428E+02 0.855E+02 -.171E+02 -.611E+01 -.944E+01 0.399E-02 -.213E-02 0.227E-02
-.555E+02 -.235E+02 0.572E+02 0.712E+02 0.259E+02 -.679E+02 -.147E+02 -.213E+01 0.113E+02 0.159E-02 -.334E-02 0.126E-02
-.840E+01 -.540E+02 -.776E+02 0.105E+02 0.652E+02 0.869E+02 -.240E+01 -.113E+02 -.878E+01 -.210E-02 0.780E-04 0.124E-02
-.470E+02 0.119E+02 0.635E+02 0.572E+02 0.246E+01 -.745E+02 -.972E+01 -.178E+02 0.904E+01 -.265E-03 -.592E-02 0.434E-03
-.113E+02 0.117E+03 -.626E+02 0.132E+02 -.129E+03 0.759E+02 -.271E+01 0.992E+01 -.143E+02 -.279E-02 -.597E-02 0.534E-02
0.409E+02 0.302E+02 0.464E+02 -.544E+02 -.253E+02 -.556E+02 0.122E+02 -.566E+01 0.966E+01 -.110E-02 -.690E-02 -.945E-03
-.317E+02 0.600E-01 -.106E+03 0.311E+02 0.858E+01 0.128E+03 0.572E+01 -.950E+01 -.178E+02 -.429E-02 -.609E-02 0.673E-02
-.914E+02 0.808E+01 -.185E+02 0.115E+03 -.167E+02 0.334E+02 -.165E+02 0.677E+01 -.177E+02 0.158E-02 0.336E-02 0.119E-02
0.952E+00 -.514E+02 0.118E+03 -.367E+01 0.608E+02 -.128E+03 0.919E+00 -.105E+02 0.645E+01 -.465E-02 0.567E-02 -.488E-02
-.290E+01 -.188E+02 -.664E+02 0.309E+01 0.263E+02 0.775E+02 -.497E+00 -.807E+01 -.101E+02 0.537E-03 -.656E-02 -.227E-02
-.411E+02 0.549E+02 0.767E+02 0.513E+02 -.618E+02 -.889E+02 -.110E+02 0.724E+01 0.110E+02 0.211E-02 -.308E-03 -.498E-02
0.336E+02 -.662E+01 0.855E+02 -.443E+02 0.132E+02 -.103E+03 0.113E+02 -.819E+01 0.154E+02 -.903E-04 -.369E-02 -.241E-02
0.222E+02 0.373E+02 -.688E+02 -.310E+02 -.454E+02 0.877E+02 0.931E+01 0.995E+01 -.169E+02 0.990E-03 0.577E-02 0.148E-02
0.557E+02 -.364E+02 0.498E+02 -.686E+02 0.471E+02 -.517E+02 0.958E+01 -.111E+02 0.273E+01 0.255E-02 0.292E-02 0.120E-02
0.125E+02 0.586E+02 -.625E+02 -.208E+02 -.695E+02 0.740E+02 0.111E+02 0.978E+01 -.852E+01 0.476E-03 -.861E-03 0.190E-02
-.691E+02 0.825E+01 -.696E+02 0.850E+02 -.152E+01 0.805E+02 -.148E+02 -.726E+01 -.111E+02 -.110E-02 -.209E-02 -.837E-03
-.333E+02 0.463E+02 0.937E+02 0.460E+02 -.510E+02 -.109E+03 -.153E+02 0.386E+01 0.129E+02 -.211E-03 -.282E-02 -.175E-02
0.471E+02 0.296E+02 -.788E+02 -.620E+02 -.237E+02 0.922E+02 0.139E+02 -.102E+02 -.943E+01 -.459E-02 -.821E-02 0.461E-02
-.238E+02 0.613E+02 0.556E+02 0.296E+02 -.673E+02 -.657E+02 -.598E+01 0.533E+01 0.952E+01 -.743E-03 -.450E-02 0.269E-02
0.212E+02 -.157E+02 0.965E+02 -.271E+02 0.208E+02 -.115E+03 0.691E+01 -.721E+01 0.158E+02 -.160E-02 0.240E-02 -.471E-02
0.598E+02 0.153E+02 -.108E+03 -.696E+02 -.195E+02 0.120E+03 0.942E+01 0.372E+01 -.109E+02 -.771E-03 0.126E-02 0.395E-02
0.381E+02 -.357E+02 0.511E+02 -.473E+02 0.512E+02 -.568E+02 0.920E+01 -.159E+02 0.429E+01 0.687E-03 0.605E-02 -.165E-02
0.235E+02 0.580E+02 -.814E+02 -.345E+02 -.687E+02 0.880E+02 0.110E+02 0.104E+02 -.570E+01 -.196E-02 -.176E-02 0.135E-02
-.376E+02 -.196E+02 -.690E+02 0.502E+02 0.296E+02 0.754E+02 -.130E+02 -.102E+02 -.548E+01 -.149E-02 -.482E-02 0.263E-02
-.321E+02 0.524E+02 0.591E+02 0.471E+02 -.596E+02 -.692E+02 -.169E+02 0.689E+01 0.898E+01 0.677E-03 -.991E-02 -.841E-03
-.646E+02 -.496E+02 -.443E+02 0.813E+02 0.587E+02 0.560E+02 -.171E+02 -.872E+01 -.959E+01 0.212E-02 0.253E-02 0.372E-02
-.346E+02 0.260E+01 0.905E+02 0.406E+02 -.474E+01 -.108E+03 -.695E+01 0.446E+01 0.140E+02 0.245E-02 0.490E-02 0.134E-02
-.540E+00 -.328E+02 0.872E+02 -.202E+01 0.436E+02 -.101E+03 0.144E+01 -.886E+01 0.144E+02 -.946E-03 0.616E-02 0.372E-03
0.273E+02 -.220E+02 -.848E+02 -.359E+02 0.170E+02 0.100E+03 0.852E+01 0.615E+01 -.138E+02 0.173E-02 -.231E-03 0.435E-02
0.410E+01 -.551E+02 0.726E+02 -.141E+02 0.647E+02 -.848E+02 0.136E+02 -.876E+01 0.102E+02 0.634E-03 0.410E-02 0.250E-02
0.102E+02 0.272E+02 -.545E+02 -.230E+02 -.383E+02 0.596E+02 0.141E+02 0.114E+02 -.375E+01 0.987E-03 0.434E-03 0.482E-02
-.358E+02 -.500E+02 -.867E+02 0.473E+02 0.571E+02 0.101E+03 -.136E+02 -.630E+01 -.124E+02 0.233E-02 0.851E-02 -.362E-03
-.531E+02 0.304E+02 0.573E+02 0.676E+02 -.397E+02 -.645E+02 -.119E+02 0.987E+01 0.806E+01 -.104E-02 0.398E-02 -.116E-02
-.213E+02 -.585E+02 -.890E+02 0.289E+02 0.668E+02 0.104E+03 -.787E+01 -.755E+01 -.145E+02 -.380E-03 0.800E-02 -.246E-02
-.161E+02 -.480E+02 0.925E+02 0.240E+02 0.578E+02 -.123E+03 -.870E+01 -.203E+01 0.221E+02 0.686E-04 0.776E-02 -.482E-02
0.398E+01 -.799E+02 0.559E+02 -.755E+01 0.907E+02 -.688E+02 0.323E+01 -.861E+01 0.135E+02 -.145E-02 0.505E-02 -.411E-02
-.362E+02 -.606E+02 -.138E+03 0.580E+02 0.644E+02 0.161E+03 -.192E+02 0.409E+01 -.103E+02 -.370E-04 0.544E-02 0.100E-02
0.155E+02 -.955E+02 0.903E+02 -.173E+02 0.110E+03 -.989E+02 0.599E+01 -.128E+02 0.242E+01 0.203E-03 0.388E-02 -.531E-02
0.646E+02 0.212E+02 -.577E+02 -.889E+02 -.365E+02 0.595E+02 0.181E+02 0.165E+02 -.484E+01 -.215E-02 0.316E-02 -.313E-02
-.814E+02 0.450E+02 0.621E+02 0.910E+02 -.578E+02 -.773E+02 -.111E+02 0.122E+02 0.140E+02 0.403E-04 0.888E-03 -.151E-02
0.153E+02 -.214E+02 0.160E+02 -.163E+02 0.245E+02 -.141E+02 -.258E+00 -.423E+01 -.172E+01 0.213E-03 -.106E-02 0.328E-03
0.921E-01 -.333E+02 0.130E+02 0.289E+01 0.351E+02 -.117E+02 -.408E+01 -.796E+00 0.219E+00 0.257E-02 0.116E-03 -.133E-02
0.211E+02 0.241E+02 -.528E+01 -.231E+02 -.273E+02 0.350E+01 0.665E+00 0.312E+01 0.567E+00 0.727E-03 0.104E-03 -.174E-02
0.219E+02 0.242E+01 -.286E+02 -.238E+02 -.732E+01 0.283E+02 -.286E+01 0.789E+01 -.949E+00 -.189E-03 0.212E-02 -.126E-02
0.441E+02 0.246E+00 -.356E+02 -.465E+02 -.630E+01 0.345E+02 -.474E+01 0.645E+01 0.144E+01 -.126E-02 0.874E-03 0.116E-02
-.830E+00 -.223E+02 0.184E+02 0.373E+01 0.241E+02 -.163E+02 -.596E+01 0.535E+00 -.222E+00 -.435E-03 0.165E-02 -.871E-03
-.342E+02 0.199E+01 -.331E+02 0.374E+02 0.333E+01 0.317E+02 0.265E+01 -.676E+01 0.147E+01 -.549E-03 0.126E-02 0.837E-03
-.912E+01 -.178E+02 0.148E+02 0.112E+02 0.198E+02 -.151E+02 -.192E+01 -.180E+01 0.370E+00 -.200E-02 0.703E-03 0.130E-03
0.331E+02 -.112E+02 -.412E+02 -.367E+02 0.629E+01 0.429E+02 -.390E+01 0.105E+02 0.703E+00 -.534E-04 0.173E-02 0.684E-03
0.290E+01 0.288E+02 -.883E+00 -.320E+01 -.314E+02 0.220E+01 -.114E-02 0.421E+01 -.164E+01 0.721E-04 0.628E-03 -.275E-03
0.409E+02 -.580E+01 -.214E+01 -.443E+02 0.611E+01 0.359E+01 0.442E+01 0.261E+00 -.171E+01 0.106E-02 0.229E-03 -.546E-03
0.378E+01 -.365E+02 0.382E+01 -.410E+01 0.400E+02 -.541E+01 -.119E+00 -.460E+01 0.150E+01 0.106E-03 0.905E-03 -.651E-03
0.121E+02 -.297E+02 0.116E+01 -.121E+02 0.296E+02 -.128E+01 0.384E+00 -.267E+01 0.112E+01 0.661E-05 0.107E-04 0.189E-03
0.236E+02 -.352E+02 0.793E+01 -.249E+02 0.375E+02 -.962E+01 0.139E+01 -.372E+01 0.171E+01 -.315E-04 0.687E-03 -.171E-03
0.290E+02 -.716E+01 0.438E+01 -.282E+02 0.733E+01 -.421E+01 0.256E+01 -.302E-01 -.107E+01 0.711E-03 0.460E-03 -.696E-03
-.147E+02 0.382E+02 0.668E+01 0.153E+02 -.403E+02 -.814E+01 -.676E+00 0.384E+01 0.167E+01 -.242E-03 -.159E-03 -.141E-03
0.410E+02 0.315E+01 -.205E+00 -.462E+02 -.357E+01 0.202E+01 0.512E+01 0.914E+00 -.139E+01 -.298E-03 0.583E-03 -.406E-04
0.126E+02 -.220E+02 0.515E+00 -.123E+02 0.200E+02 0.117E+00 0.271E+00 -.125E+01 0.524E+00 -.954E-04 0.469E-03 0.862E-04
-.116E+02 0.416E+01 0.324E+02 0.150E+02 -.490E+01 -.372E+02 -.332E+01 0.124E+01 0.425E+01 -.402E-03 -.669E-04 0.825E-03
0.116E+02 0.915E+01 0.307E+02 -.123E+02 -.129E+02 -.359E+02 0.107E+01 0.381E+01 0.417E+01 0.663E-03 0.525E-03 -.169E-03
-.105E+02 -.180E+01 -.329E+02 0.148E+02 0.240E+01 0.387E+02 -.371E+01 -.108E+01 -.460E+01 0.404E-03 -.101E-03 -.870E-04
-.137E+02 -.249E+02 -.296E+02 0.185E+02 0.284E+02 0.352E+02 -.380E+01 -.336E+01 -.376E+01 -.258E-03 0.433E-03 -.552E-03
-.118E+02 -.251E+02 -.335E+02 0.179E+02 0.297E+02 0.406E+02 -.383E+01 -.361E+01 -.442E+01 0.907E-04 0.670E-03 0.791E-03
0.164E+02 0.106E+02 0.308E+02 -.183E+02 -.143E+02 -.360E+02 0.229E+01 0.341E+01 0.406E+01 0.751E-04 0.973E-03 0.173E-03
0.142E+02 0.208E+02 -.339E+02 -.199E+02 -.242E+02 0.406E+02 0.409E+01 0.302E+01 -.413E+01 -.370E-03 0.230E-03 0.210E-03
0.253E+01 0.771E+01 0.357E+02 -.195E+01 -.101E+02 -.397E+02 0.186E+00 0.313E+01 0.419E+01 -.269E-03 0.517E-03 0.124E-03
-.850E+01 -.307E+02 -.255E+02 0.119E+02 0.345E+02 0.295E+02 -.276E+01 -.398E+01 -.319E+01 0.231E-03 0.626E-03 0.456E-03
-----------------------------------------------------------------------------------------------
0.524E+02 0.427E+02 -.142E+03 -.334E-12 -.782E-12 -.458E-12 -.524E+02 -.426E+02 0.143E+03 0.485E-02 0.953E-02 0.686E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.63890 1.41568 0.23040 -2.228632 3.680002 1.949012
4.22962 0.95001 5.46638 0.194287 -0.982170 0.023561
0.95840 4.06960 1.88700 1.468817 2.228273 -2.318676
3.40682 3.23880 3.60981 -1.420297 4.871755 -1.807979
1.92797 1.40283 7.49221 -5.328641 1.482736 1.552624
3.96198 0.66842 13.12923 2.592090 1.043694 0.063633
0.83956 4.01080 9.27916 0.544871 2.438509 -1.815682
3.27301 3.25858 11.13372 0.287706 3.430425 -1.266321
1.87967 6.57372 14.71911 -2.741926 1.432200 -1.340295
4.21286 5.80017 5.29427 -1.713115 2.378266 0.797605
0.81708 8.92852 1.81792 -0.643377 -1.505838 -2.892911
3.44781 8.26298 3.51287 -4.330512 -1.462401 -6.023297
1.53455 6.48613 7.35646 -0.562702 1.039573 -0.114265
4.27402 5.85833 12.71762 -3.391218 3.198748 0.396686
0.73250 8.90036 9.03720 -4.820215 -10.893113 6.786417
3.26690 8.20471 10.88747 -3.080233 -0.088623 -1.928136
1.35363 11.27369 0.06203 2.823973 1.064795 -2.748512
4.16208 10.67660 5.37851 -0.771429 -1.487026 -0.167506
0.60440 13.77868 1.94028 -0.672585 -2.218192 1.450334
3.14397 13.01824 3.63762 6.968424 1.035523 0.203789
1.49006 11.31384 7.32313 1.382863 -3.709755 3.010581
4.09885 10.60686 12.73262 -1.439385 -4.747178 5.899048
0.96801 13.70165 9.32579 -0.523693 -0.103786 0.473593
3.34728 13.19423 10.95068 6.893440 -5.483745 7.152108
6.60900 1.61036 0.26214 1.933285 -3.165191 0.268774
9.04551 0.88760 5.60145 -1.483703 -0.848477 -2.437831
5.85031 4.08629 1.85094 1.141713 2.526502 -2.666447
8.23507 3.35525 3.69002 2.829621 0.708972 1.041169
6.64926 1.61786 7.41119 0.930553 2.018110 0.698594
8.96375 0.65363 13.02953 -1.451112 1.508993 0.988846
5.76190 4.08921 9.23789 1.706024 1.290511 -1.599024
8.19857 3.39632 11.13603 -0.248322 0.939921 0.258082
6.73521 6.54923 14.45659 -8.234337 2.505486 3.016975
9.08740 5.81532 5.40187 0.867651 3.024432 4.641532
5.72294 9.01754 1.65361 1.351154 1.630940 2.596099
8.36761 8.30897 3.70852 -3.096424 -0.137892 -1.219597
6.51054 6.53074 7.26873 -0.617936 -0.402770 -0.855189
9.20713 5.82924 12.88351 0.801404 2.143335 0.603039
5.76137 8.95205 9.08444 -1.717108 -1.141839 3.870772
8.14932 8.18483 10.99587 0.812402 1.188417 0.402406
6.40822 11.47748 -0.04014 2.298952 -2.055967 -2.649964
8.98055 10.72866 5.51889 -0.405354 -3.216736 0.261299
5.59140 13.88221 1.90349 2.130297 -1.725936 -0.941830
8.03897 13.18038 3.74565 3.509219 -3.018282 -1.019688
6.44754 11.41778 7.39485 3.801657 -2.000346 -1.900941
8.79642 10.62762 12.75569 3.445210 -4.772338 7.252737
5.75492 13.90293 9.19293 -0.033026 -0.352172 0.251853
8.24484 13.22107 10.92403 2.161829 -4.849035 2.621433
11.47234 1.41703 0.13356 -6.771782 5.890889 4.033924
13.89994 0.66881 5.57517 -0.702793 1.800269 0.041787
10.81327 3.97401 1.93304 1.996907 1.687680 -0.168943
13.25273 3.22565 3.75771 0.229090 3.071007 -1.036292
11.56014 1.78945 7.42760 -1.176287 -0.396512 -0.822310
13.76882 0.91878 13.09852 1.767752 -2.546757 -1.002338
10.59336 4.15005 9.34646 2.092729 3.906305 -4.530980
13.04530 3.53435 11.20065 -0.319033 3.600701 -1.309377
11.59941 6.59049 0.12576 -0.859920 -1.661652 -0.844834
13.79742 5.74902 5.61209 0.339316 0.452999 1.217084
10.76532 8.99113 1.83548 -2.225837 -0.893592 1.152826
13.14219 8.21538 3.75053 0.454264 0.107615 -2.964433
11.34629 6.58696 7.42338 -0.876729 1.485687 -1.172038
14.10281 5.95392 12.93744 -1.846975 2.244062 0.069160
10.57273 9.00598 9.16227 1.155330 -0.919257 1.929347
13.07137 8.25962 10.93311 1.142174 1.011376 0.643781
11.11269 11.35405 0.04436 4.167105 -0.528713 -3.598401
13.81493 10.63124 5.48263 0.263243 -2.083260 1.996062
10.40237 13.83203 1.79451 0.671114 -3.441433 1.407350
12.82568 13.06016 3.82463 -0.332148 -0.200072 -1.987584
11.44797 11.37302 7.35747 -0.572620 -3.061704 -1.608429
13.84650 10.65511 12.73278 0.587717 -4.118540 2.673802
10.67534 13.88941 9.06639 1.001717 -2.800675 0.534537
13.10993 13.35581 10.89763 1.783557 -9.014007 -0.775498
1.08724 0.49866 1.40280 -0.573983 -0.832735 2.708591
3.69738 1.83360 4.17015 1.082634 -2.524065 1.415768
1.42318 3.06604 0.66831 0.063117 -2.901096 -1.373909
3.77503 4.29914 4.77210 0.626608 1.026369 1.520049
4.35243 3.74008 2.35418 0.724697 -0.336230 -0.984043
1.86104 3.55636 3.08646 2.565938 -1.071094 2.481120
3.34291 1.40601 6.81515 2.347063 0.048787 -0.645899
1.58068 0.42378 8.81329 0.452336 -0.544053 0.532596
1.28746 3.01260 8.11321 1.441289 -4.822657 -2.984144
3.86320 4.36125 12.31966 -0.770831 -2.653616 -0.987160
4.39436 3.49235 9.82621 -1.803469 -0.515511 0.755517
1.76620 3.72134 10.50807 3.475418 -0.989082 3.428800
3.05188 0.97046 -0.24502 2.861178 -1.106832 -0.982138
0.66771 1.03410 13.76996 -4.752928 -0.350570 -4.361075
1.58269 5.59569 1.19592 -1.190269 -4.294295 3.460949
3.85559 6.81336 3.96805 0.777834 -2.357542 0.696430
1.12682 7.96195 0.54987 0.448900 -1.414881 -2.483601
3.46536 9.28531 4.60565 1.548811 4.935764 6.873276
4.25153 8.91085 2.27472 -1.645093 0.594849 -0.709696
1.67938 8.30107 2.85913 7.944584 -2.689891 6.995172
0.63920 5.75451 6.19454 -1.700294 -0.141879 -1.603273
1.34494 5.46001 8.58298 -0.630224 -1.505813 2.022844
3.80315 6.78801 11.42980 0.637995 -1.810281 0.013351
0.83089 7.92542 7.82257 0.013537 -3.177693 -3.145745
3.38217 9.17066 12.08365 0.953775 2.502250 4.951524
4.19423 8.81128 9.74036 3.427276 0.885154 -3.320727
1.69615 8.28938 10.20810 2.800316 -1.605596 2.248389
3.31062 6.55592 13.98195 0.971172 -0.903693 -0.195531
0.86932 5.99097 13.49548 0.134879 0.000015 -0.445575
1.41212 10.27669 1.29199 -0.072438 2.367049 0.684892
3.95025 11.58265 4.08275 -1.260307 3.309598 -2.221392
0.85678 12.77530 0.71207 -0.270954 -0.627735 -0.691601
3.81335 14.17983 4.78240 -0.285075 0.425854 1.620561
4.08618 13.69377 2.36676 -1.620649 -0.672426 0.439457
1.68179 13.07852 3.16379 -3.065244 1.021279 -0.609035
0.63268 10.63329 6.14188 -1.022823 0.463904 -1.568450
1.35918 10.08378 8.67015 5.978241 15.459130 -6.535195
4.12110 11.29376 11.47096 -1.054202 9.294754 -10.973671
0.94662 12.57569 8.17584 -0.137593 0.825042 -0.785032
4.11756 13.97101 12.17661 -0.351273 1.538431 3.077529
4.20606 13.63654 9.80670 5.049808 2.407984 -6.317532
1.94806 13.06943 10.53495 -6.917138 0.478386 -1.651301
0.59140 10.62598 13.50055 1.330506 -0.414334 0.482151
5.97791 0.64712 1.39909 0.031990 -0.659173 2.422531
8.35355 1.80947 4.36842 0.197079 1.613575 -0.899050
6.56004 3.10653 0.72408 0.093113 1.274450 0.790856
8.83301 4.34964 4.92895 -1.031523 -2.715263 -1.061352
9.31896 3.65512 2.43411 -1.603184 -0.294714 0.546193
6.81450 3.94774 3.16068 0.157495 -0.425381 0.682390
8.15797 1.16251 6.90199 -1.305592 0.512928 2.147647
5.82447 1.19860 6.11399 -3.893929 -0.555897 -3.295145
6.08203 0.72138 8.61920 -0.772286 -2.843977 2.395705
6.48191 3.20105 8.02408 0.058983 -2.651470 -1.267838
8.80696 4.34382 12.41877 -0.733417 -1.698439 -0.798864
9.28997 3.55998 9.90619 -3.496740 -1.137962 0.265716
6.77469 4.01883 10.50112 1.506188 -0.243389 1.324580
8.00083 0.89595 -0.33919 0.186540 0.231311 0.254582
5.58778 1.33113 13.87916 -6.183460 -1.641738 -6.254381
6.02144 5.61715 0.87612 0.091288 -3.277812 3.241008
8.83809 6.84038 4.24852 0.110411 0.641556 -1.840815
5.96243 8.20761 0.41214 2.405234 -6.175819 -7.262429
8.36844 9.27983 4.97282 0.957512 0.552206 1.983858
9.22027 8.97676 2.50805 1.755961 0.066534 -1.413534
8.05722 6.34727 6.74865 0.058951 -0.451788 -0.117323
5.73198 6.00676 5.87077 -0.078886 -0.119369 -0.594201
5.83272 5.59628 8.44235 -0.010724 -1.824335 1.669921
8.80325 6.78446 11.61119 -0.368447 0.227462 -1.028615
5.96860 8.01794 7.85036 1.121823 -2.356923 -3.454283
8.29566 9.19424 12.28285 -0.637243 -2.175937 0.196593
9.09469 8.83938 9.82549 0.441032 0.308859 -0.746607
6.65808 8.25134 10.29369 0.975886 -0.162007 0.939217
8.17765 6.45588 14.06278 4.158583 -0.651728 -0.658539
5.75132 6.10054 13.21961 1.501943 0.205878 -0.827766
6.33466 10.48023 1.18940 -0.412452 -0.374796 2.178574
8.68677 11.56686 4.28717 -2.083075 6.057778 -5.854838
5.91879 12.88161 0.58545 0.029898 1.416923 0.035023
8.65672 14.02771 4.93237 0.964818 3.675728 3.179822
8.91515 13.69256 2.42302 0.129023 0.193585 -0.620949
6.56699 13.28947 3.14196 -1.153981 0.407163 0.379354
8.11351 11.31452 6.66029 -5.633397 1.854890 5.518652
5.63304 10.77217 6.14926 -0.802184 -0.440520 -1.630604
6.29826 10.40426 8.64373 -0.086834 0.804485 0.469078
8.72924 11.42303 11.57440 -1.500584 10.074270 -11.641430
6.00048 12.87075 7.94289 -0.002047 0.708383 -0.259157
8.90200 13.91648 12.21126 0.462204 1.429436 2.192741
9.13474 13.58101 9.66842 2.681288 1.166662 -2.442133
6.74270 13.38987 10.44033 -1.228030 0.778198 -0.350855
8.06816 11.32156 13.92018 -5.585886 2.397990 5.313802
5.55263 10.81213 13.45134 1.385166 -0.408174 0.452285
10.87191 0.54771 1.32265 -0.006489 0.092561 1.482623
13.75342 1.83244 4.34750 0.458286 -1.851859 0.222496
11.40422 3.18168 0.70710 0.350546 -5.318562 -3.737014
13.37798 4.25293 5.02833 0.208350 1.030640 0.899266
14.19431 3.93834 2.49862 -0.523767 -0.627016 0.226346
11.74874 3.35449 3.13280 0.611072 -0.147708 1.483203
13.06791 1.42417 6.85081 -0.718437 -0.046341 0.362688
10.53002 1.32947 6.08513 1.026256 0.321704 0.677807
11.11990 0.65192 8.59669 -0.299444 -0.073559 0.529668
11.30412 3.31641 8.12310 0.514333 -3.499709 -2.008691
13.64326 4.45796 12.47766 -0.829626 -2.134876 -0.973608
14.07156 3.88362 9.89161 -1.244321 -0.700518 0.478578
11.49303 4.13699 10.58911 5.142405 -0.860784 4.277301
12.84401 1.03993 -0.25474 7.009408 -1.872538 -2.840234
10.38323 1.27739 13.72420 -1.803883 -1.142750 -3.592684
11.22402 5.52662 1.36528 -0.310645 -0.581993 1.057450
13.68032 6.78746 4.35900 -0.791426 0.357148 -1.106801
10.92141 7.99266 0.60917 0.589700 -1.576936 -1.843866
13.25827 9.16843 5.00390 0.544914 1.903261 1.924715
14.15384 8.88971 2.56369 -3.338156 -0.379735 0.782746
11.64029 8.36627 2.99632 2.878718 -1.104124 2.979672
12.87810 6.36700 6.90653 1.037916 -0.536856 -0.225165
10.61704 6.09877 6.06814 -2.528040 -0.805851 -2.366731
10.68303 5.73087 8.55561 -0.963268 -4.267049 3.933472
13.71408 6.90157 11.63169 -0.188486 -0.723811 -0.552330
10.78079 8.08721 7.90929 0.939960 -2.109853 -3.205684
13.19945 9.27938 12.16499 -0.444459 -0.482330 1.813008
14.01486 8.92573 9.79340 0.055863 -0.376797 -1.369431
11.58847 8.32651 10.27074 -0.023490 -0.359105 0.919015
13.10380 6.53744 14.17388 -0.419082 -0.234762 0.941272
10.71957 6.00410 13.55230 -1.912794 -0.265562 -1.102575
11.25806 10.36816 1.26651 -0.345614 0.406303 2.101792
13.51500 11.64717 4.34681 -0.917913 2.322386 -2.994069
10.67974 12.81133 0.52676 -1.121642 1.916737 0.653798
13.10001 14.05431 5.05956 -0.089034 1.137587 1.431442
13.76538 13.66326 2.63590 3.518788 0.775468 -2.045551
11.33841 13.14298 3.04060 1.353254 0.269285 1.293447
12.98594 11.18133 6.74113 -2.143710 0.826322 2.198809
10.44810 10.78765 6.12033 2.617443 0.493631 0.838111
11.16703 10.42456 8.64820 -0.266980 0.848944 0.548161
13.90668 11.46865 11.51834 -0.839755 7.791911 -8.432512
11.01358 12.83427 7.82599 -0.346376 2.293589 0.631015
13.69723 14.01860 12.02628 2.633864 7.892513 12.616516
14.19598 13.83557 9.94539 4.182129 1.271537 -6.208747
11.73292 13.24243 10.33826 -6.205359 1.243730 -3.036735
10.37176 10.68483 13.51206 -1.553710 -0.560301 -1.205444
0.95553 0.38106 6.18025 -1.227187 -1.055905 0.259400
3.07250 1.54266 11.73862 -1.094434 0.936888 1.507067
3.27869 6.79669 6.70053 -1.262760 -0.078878 -1.216234
3.27608 11.52519 6.70406 -4.702863 2.998780 -1.276711
3.24880 11.64697 13.91928 -7.098920 0.401838 0.299772
8.02618 1.59453 11.69426 -3.061387 2.320150 1.913942
6.53003 8.06539 2.93509 5.844920 -1.434156 0.064180
12.84008 1.75212 11.66489 0.184346 0.251846 0.052836
13.11289 11.40090 14.07170 -7.499767 5.602258 2.413336
0.94644 14.03095 6.62512 -0.294017 1.629723 -0.331292
2.01049 1.50214 12.17805 1.010518 0.569157 -0.259153
3.29470 7.86834 6.31889 -0.437913 -1.096034 -0.094320
3.00797 12.68042 6.12845 0.404003 -2.841513 0.995160
2.86020 12.61053 13.41209 0.075006 -1.469239 0.009970
6.78379 1.64631 12.24749 3.377718 0.136171 -0.905568
6.75396 7.02085 2.44099 -0.063577 1.729042 0.209689
11.79710 1.57173 11.98253 -0.039607 0.494276 0.427321
12.65461 12.77269 13.42585 0.639310 -3.239276 1.155587
1.60789 0.16627 5.33395 0.019505 0.495929 -0.550783
2.90454 0.82022 10.96314 0.437267 0.051544 -1.065457
3.94185 6.95579 7.51563 0.617036 -0.486880 1.210347
3.91477 12.04943 7.34342 1.077205 0.174089 1.836700
3.82740 12.15175 14.57579 2.199402 1.009860 2.710716
7.64851 0.94797 10.92964 0.385534 -0.320272 -1.202354
5.87825 7.63753 3.59705 -1.633547 -0.441173 2.540550
12.82663 1.08099 10.77531 0.764307 0.707825 0.215564
13.66058 12.09618 14.67942 0.600920 -0.268388 0.833811
-----------------------------------------------------------------------------------
total drift: 0.051323 0.064153 0.072438
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1715.1989914765 eV
energy without entropy= -1715.2121570437 energy(sigma->0) = -1715.20338000
d Force = 0.1113638E+02[-0.908E+02, 0.113E+03] d Energy = 0.1266589E+02-0.153E+01
d Force =-0.2873518E+04[-0.346E+04,-0.228E+04] d Ewald =-0.2910613E+04 0.371E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -12.665895 1 .order -11.136380 -113.096177 90.823417
(g-gl).g = 0.123E+03 g.g = 0.121E+03 gl.gl = 0.173E+03
g(Force) = 0.121E+03 g(Stress)= 0.000E+00 ortho =-0.243E+01
gamma = 0.71011
trial = 0.95099
opt step = 0.53794 (harmonic = 0.52743) maximal distance =0.20340430
next E = -1734.797411 (d E = -32.26431)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1757835E+00 (-0.7377416E+03)
number of electron 1151.9999966 magnetization
augmentation part 77.2288236 magnetization
free energy = -0.171502321224E+04 energy without entropy= -0.171505094542E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2334338E+02 (-0.3038223E+02)
number of electron 1151.9999966 magnetization
augmentation part 79.2508601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
0.7529
free energy = -0.173836659159E+04 energy without entropy= -0.173838435478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2888338E+01 (-0.7904386E+00)
number of electron 1151.9999966 magnetization
augmentation part 78.2889319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
0.9483 1.6632
free energy = -0.173547825360E+04 energy without entropy= -0.173549707977E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1436525E+01 (-0.6582364E+00)
number of electron 1151.9999968 magnetization
augmentation part 77.3655563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
1.9369 0.8615 0.8615
free energy = -0.173404172813E+04 energy without entropy= -0.173406528610E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1185061E-01 (-0.1724970E+00)
number of electron 1151.9999967 magnetization
augmentation part 77.5518526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.2256 0.7671 0.7671 0.7508
free energy = -0.173402987752E+04 energy without entropy= -0.173404924174E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.3152621E-01 (-0.2573260E-01)
number of electron 1151.9999967 magnetization
augmentation part 77.5710648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.3503 1.1067 0.9979 0.8861 0.8861
free energy = -0.173399835131E+04 energy without entropy= -0.173401634286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4104633E-01 (-0.7103299E-02)
number of electron 1151.9999967 magnetization
augmentation part 77.7025418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
2.5344 1.2563 1.2563 0.8854 0.8564 0.8564
free energy = -0.173395730498E+04 energy without entropy= -0.173397305808E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1200030E-01 (-0.2256880E-02)
number of electron 1151.9999967 magnetization
augmentation part 77.7036252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
2.5826 1.5479 1.5479 0.9481 0.9481 0.8156 0.8156
free energy = -0.173394530468E+04 energy without entropy= -0.173396024761E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.4394034E-02 (-0.1395285E-02)
number of electron 1151.9999967 magnetization
augmentation part 77.6791242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
2.6797 1.6778 1.3156 1.0699 1.0699 0.8733 0.8733 0.8713
free energy = -0.173394091064E+04 energy without entropy= -0.173395545006E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1044702E-02 (-0.5988920E-03)
number of electron 1151.9999967 magnetization
augmentation part 77.7043273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
2.4478 2.4478 1.3820 1.3820 0.9967 0.9967 0.8614 0.8614 0.8106
free energy = -0.173393986594E+04 energy without entropy= -0.173395410314E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8336616E-03 (-0.8894597E-04)
number of electron 1151.9999967 magnetization
augmentation part 77.6981579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
3.8399 2.4943 1.4233 1.4233 0.9693 0.9693 0.8637 0.8637 1.0191 0.8436
free energy = -0.173393903228E+04 energy without entropy= -0.173395313612E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1025846E-03 (-0.1112449E-03)
number of electron 1151.9999967 magnetization
augmentation part 77.6923688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
4.1150 2.5905 1.5540 1.5540 1.0186 1.0186 0.8278 0.8278 0.9578 0.9578
0.8134
free energy = -0.173393892969E+04 energy without entropy= -0.173395293758E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.9237597E-04 (-0.1030506E-03)
number of electron 1151.9999967 magnetization
augmentation part 77.6964318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
4.1117 2.6762 1.6668 1.6668 1.0027 1.0027 1.0255 0.8621 0.8329 0.8329
0.6776 0.6776
free energy = -0.173393902207E+04 energy without entropy= -0.173395301818E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.1318780E-04 (-0.2763614E-05)
number of electron 1151.9999967 magnetization
augmentation part 77.6969913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
4.4587 2.6671 1.6687 1.6687 1.1147 1.1147 0.9907 0.9907 0.8241 0.8202
0.8202 0.8998 0.8998
free energy = -0.173393900888E+04 energy without entropy= -0.173395300672E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.1004164E-04 (-0.3786445E-05)
number of electron 1151.9999967 magnetization
augmentation part 77.6956483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
4.6586 2.7074 1.7650 1.7650 0.9398 0.9398 1.1127 1.1127 1.1270 0.9490
0.8320 0.8269 0.8269 0.3732
free energy = -0.173393899884E+04 energy without entropy= -0.173395300826E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1249267E-05 (-0.4504764E-06)
number of electron 1151.9999967 magnetization
augmentation part 77.6956483 magnetization
free energy = -0.173393899759E+04 energy without entropy= -0.173395300954E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.1420 2 -88.2727 3 -87.9449 4 -88.1770 5 -88.0877
6 -87.8074 7 -87.7888 8 -88.0084 9 -87.6363 10 -87.7155
11 -87.1781 12 -87.7209 13 -87.1097 14 -88.1897 15 -86.8786
16 -87.4654 17 -87.2456 18 -87.7894 19 -88.3701 20 -88.3551
21 -87.6268 22 -86.7986 23 -88.2688 24 -88.2455 25 -87.9159
26 -88.3844 27 -88.1955 28 -88.4525 29 -88.4540 30 -87.9540
31 -88.0617 32 -87.8919 33 -88.0541 34 -88.0416 35 -86.9687
36 -87.2058 37 -87.8768 38 -88.4608 39 -87.9712 40 -88.0919
41 -87.8775 42 -87.4889 43 -88.2527 44 -88.0508 45 -88.4399
46 -87.3358 47 -88.8800 48 -88.4871 49 -88.2090 50 -88.0124
51 -87.6793 52 -88.2140 53 -88.9274 54 -88.1116 55 -87.9558
56 -87.9845 57 -88.0394 58 -88.2142 59 -87.6778 60 -88.0709
61 -87.6392 62 -88.0532 63 -87.7311 64 -87.5011 65 -87.2513
66 -88.0106 67 -88.1904 68 -88.1176 69 -88.1875 70 -86.4409
71 -88.8327 72 -87.6665 73 -73.7576 74 -74.0351 75 -73.2555
76 -73.7059 77 -73.5262 78 -73.5612 79 -73.9539 80 -73.6613
81 -73.1571 82 -73.7279 83 -73.3577 84 -73.2999 85 -73.9237
86 -73.5443 87 -73.0036 88 -73.4405 89 -72.8662 90 -73.5274
91 -73.2518 92 -72.7865 93 -73.3867 94 -73.1841 95 -73.2890
96 -72.9601 97 -72.8793 98 -73.0270 99 -72.7367 100 -72.9668
101 -73.3420 102 -73.5098 103 -73.6432 104 -72.9611 105 -73.0639
106 -73.6882 107 -73.6398 108 -73.8651 109 -73.0864 110 -72.5488
111 -73.5781 112 -73.2691 113 -74.4063 114 -74.1114 115 -72.9877
116 -73.6492 117 -73.5529 118 -73.6148 119 -73.7673 120 -73.2916
121 -73.8809 122 -73.8307 123 -73.6239 124 -74.1464 125 -73.5414
126 -73.9388 127 -73.6141 128 -73.4368 129 -73.4311 130 -73.0641
131 -72.9205 132 -73.3586 133 -72.8785 134 -73.2309 135 -73.3425
136 -72.8566 137 -73.3535 138 -73.1985 139 -73.4343 140 -73.4486
141 -73.2271 142 -73.3741 143 -73.4357 144 -73.6596 145 -73.7759
146 -73.3620 147 -73.1046 148 -73.2447 149 -73.5119 150 -73.5779
151 -73.3024 152 -73.2970 153 -73.5827 154 -73.7402 155 -73.0474
156 -73.9031 157 -73.7329 158 -74.2074 159 -73.7691 160 -73.0871
161 -72.8322 162 -73.8120 163 -73.6909 164 -73.2468 165 -73.6049
166 -73.2302 167 -73.4152 168 -74.0625 169 -73.4397 170 -73.8433
171 -73.9084 172 -73.7919 173 -73.3375 174 -73.4727 175 -74.4594
176 -73.6578 177 -72.9241 178 -73.3398 179 -73.4026 180 -73.5785
181 -73.1170 182 -73.4445 183 -73.1727 184 -73.2997 185 -73.1219
186 -73.0214 187 -73.2465 188 -72.8764 189 -72.7933 190 -73.1827
191 -73.0829 192 -73.6384 193 -73.5080 194 -73.5381 195 -73.4833
196 -73.6024 197 -73.5896 198 -73.1723 199 -73.6440 200 -73.2425
201 -73.4108 202 -72.1234 203 -73.8835 204 -73.1842 205 -73.6691
206 -73.6907 207 -73.0719 208 -51.2513 209 -51.2253 210 -50.7528
211 -51.3386 212 -50.5325 213 -51.3436 214 -50.4059 215 -51.4600
216 -50.6904 217 -34.2969 218 -34.4511 219 -33.9186 220 -34.3177
221 -33.8959 222 -33.9448 223 -33.7027 224 -34.7119 225 -33.4190
226 -34.7138 227 -35.0195 228 -34.3555 229 -34.8991 230 -34.1425
231 -34.9030 232 -34.3778 233 -34.7849 234 -33.8710
E-fermi : 1.4471 XC(G=0): -8.5814 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2746 2.00000
2 -19.1041 2.00000
3 -18.8730 2.00000
4 -18.8377 2.00000
5 -18.7800 2.00000
6 -18.7221 2.00000
7 -18.6660 2.00000
8 -18.6459 2.00000
9 -18.6011 2.00000
10 -18.5899 2.00000
11 -18.5673 2.00000
12 -18.5337 2.00000
13 -18.5273 2.00000
14 -18.5056 2.00000
15 -18.4668 2.00000
16 -18.4489 2.00000
17 -18.3953 2.00000
18 -18.3646 2.00000
19 -18.3601 2.00000
20 -18.3324 2.00000
21 -18.3054 2.00000
22 -18.2953 2.00000
23 -18.2703 2.00000
24 -18.2507 2.00000
25 -18.2376 2.00000
26 -18.1943 2.00000
27 -18.1874 2.00000
28 -18.1639 2.00000
29 -18.1302 2.00000
30 -18.1218 2.00000
31 -18.1034 2.00000
32 -18.1000 2.00000
33 -18.0168 2.00000
34 -17.9933 2.00000
35 -17.9728 2.00000
36 -17.9399 2.00000
37 -17.9230 2.00000
38 -17.9187 2.00000
39 -17.8878 2.00000
40 -17.8757 2.00000
41 -17.8257 2.00000
42 -17.8086 2.00000
43 -17.7882 2.00000
44 -17.7775 2.00000
45 -17.7455 2.00000
46 -17.7273 2.00000
47 -17.6930 2.00000
48 -17.6568 2.00000
49 -17.6282 2.00000
50 -17.6093 2.00000
51 -17.5910 2.00000
52 -17.5834 2.00000
53 -17.5626 2.00000
54 -17.5263 2.00000
55 -17.5066 2.00000
56 -17.4868 2.00000
57 -17.4796 2.00000
58 -17.4556 2.00000
59 -17.4165 2.00000
60 -17.3980 2.00000
61 -17.3721 2.00000
62 -17.3687 2.00000
63 -17.3313 2.00000
64 -17.3145 2.00000
65 -17.3058 2.00000
66 -17.2935 2.00000
67 -17.2702 2.00000
68 -17.2543 2.00000
69 -17.2452 2.00000
70 -17.2307 2.00000
71 -17.2169 2.00000
72 -17.2136 2.00000
73 -17.1932 2.00000
74 -17.1901 2.00000
75 -17.1568 2.00000
76 -17.1530 2.00000
77 -17.1405 2.00000
78 -17.1220 2.00000
79 -17.1115 2.00000
80 -17.0889 2.00000
81 -17.0786 2.00000
82 -17.0731 2.00000
83 -17.0433 2.00000
84 -17.0371 2.00000
85 -17.0212 2.00000
86 -17.0073 2.00000
87 -16.9977 2.00000
88 -16.9948 2.00000
89 -16.9831 2.00000
90 -16.9690 2.00000
91 -16.9582 2.00000
92 -16.9488 2.00000
93 -16.9145 2.00000
94 -16.9084 2.00000
95 -16.8957 2.00000
96 -16.8888 2.00000
97 -16.8717 2.00000
98 -16.8390 2.00000
99 -16.8334 2.00000
100 -16.8213 2.00000
101 -16.8082 2.00000
102 -16.7957 2.00000
103 -16.7875 2.00000
104 -16.7704 2.00000
105 -16.7545 2.00000
106 -16.7374 2.00000
107 -16.7212 2.00000
108 -16.7087 2.00000
109 -16.6818 2.00000
110 -16.6557 2.00000
111 -16.6531 2.00000
112 -16.6482 2.00000
113 -16.6425 2.00000
114 -16.6336 2.00000
115 -16.6215 2.00000
116 -16.6149 2.00000
117 -16.5973 2.00000
118 -16.5895 2.00000
119 -16.5631 2.00000
120 -16.5603 2.00000
121 -16.5182 2.00000
122 -16.5066 2.00000
123 -16.4909 2.00000
124 -16.4824 2.00000
125 -16.4515 2.00000
126 -16.4368 2.00000
127 -16.4256 2.00000
128 -16.4058 2.00000
129 -16.3334 2.00000
130 -16.3248 2.00000
131 -16.2963 2.00000
132 -16.2779 2.00000
133 -16.2753 2.00000
134 -16.1187 2.00000
135 -15.7067 2.00000
136 -10.1164 2.00000
137 -10.0401 2.00000
138 -9.9560 2.00000
139 -9.7696 2.00000
140 -9.7014 2.00000
141 -9.3882 2.00000
142 -9.3729 2.00000
143 -9.2385 2.00000
144 -8.9515 2.00000
145 -8.8849 2.00000
146 -8.5831 2.00000
147 -8.4819 2.00000
148 -8.3889 2.00000
149 -8.3495 2.00000
150 -8.3099 2.00000
151 -8.2281 2.00000
152 -8.1795 2.00000
153 -8.0797 2.00000
154 -8.0675 2.00000
155 -8.0476 2.00000
156 -8.0113 2.00000
157 -7.9415 2.00000
158 -7.9014 2.00000
159 -7.8875 2.00000
160 -7.8356 2.00000
161 -7.8154 2.00000
162 -7.7443 2.00000
163 -7.6929 2.00000
164 -7.6624 2.00000
165 -7.6265 2.00000
166 -7.6049 2.00000
167 -7.5362 2.00000
168 -7.4721 2.00000
169 -7.4359 2.00000
170 -7.4183 2.00000
171 -7.3723 2.00000
172 -7.3420 2.00000
173 -7.2977 2.00000
174 -7.2207 2.00000
175 -7.2091 2.00000
176 -7.0392 2.00000
177 -7.0252 2.00000
178 -6.9254 2.00000
179 -6.8924 2.00000
180 -6.8627 2.00000
181 -6.8523 2.00000
182 -6.7871 2.00000
183 -6.7268 2.00000
184 -6.7048 2.00000
185 -6.6331 2.00000
186 -6.4798 2.00000
187 -6.4332 2.00000
188 -6.4027 2.00000
189 -6.3440 2.00000
190 -6.3127 2.00000
191 -6.2300 2.00000
192 -6.1908 2.00000
193 -6.1850 2.00000
194 -6.1744 2.00000
195 -6.1458 2.00000
196 -6.1385 2.00000
197 -6.0702 2.00000
198 -6.0186 2.00000
199 -5.9947 2.00000
200 -5.9330 2.00000
201 -5.9217 2.00000
202 -5.8579 2.00000
203 -5.8309 2.00000
204 -5.7985 2.00000
205 -5.7553 2.00000
206 -5.7404 2.00000
207 -5.7125 2.00000
208 -5.7048 2.00000
209 -5.6814 2.00000
210 -5.6460 2.00000
211 -5.5752 2.00000
212 -5.4995 2.00000
213 -5.4401 2.00000
214 -5.4281 2.00000
215 -5.3732 2.00000
216 -5.3410 2.00000
217 -5.3231 2.00000
218 -5.3000 2.00000
219 -5.2703 2.00000
220 -5.2451 2.00000
221 -5.1910 2.00000
222 -5.1741 2.00000
223 -5.1710 2.00000
224 -5.1435 2.00000
225 -5.1257 2.00000
226 -5.1116 2.00000
227 -5.0755 2.00000
228 -5.0541 2.00000
229 -5.0424 2.00000
230 -5.0383 2.00000
231 -5.0210 2.00000
232 -4.9905 2.00000
233 -4.9877 2.00000
234 -4.9667 2.00000
235 -4.9465 2.00000
236 -4.9384 2.00000
237 -4.9213 2.00000
238 -4.8845 2.00000
239 -4.8828 2.00000
240 -4.8734 2.00000
241 -4.8531 2.00000
242 -4.8372 2.00000
243 -4.8269 2.00000
244 -4.8040 2.00000
245 -4.7897 2.00000
246 -4.7816 2.00000
247 -4.7670 2.00000
248 -4.7594 2.00000
249 -4.7537 2.00000
250 -4.7297 2.00000
251 -4.7156 2.00000
252 -4.7074 2.00000
253 -4.7006 2.00000
254 -4.6893 2.00000
255 -4.6556 2.00000
256 -4.6495 2.00000
257 -4.6294 2.00000
258 -4.6196 2.00000
259 -4.6151 2.00000
260 -4.5971 2.00000
261 -4.5919 2.00000
262 -4.5840 2.00000
263 -4.5710 2.00000
264 -4.5518 2.00000
265 -4.5416 2.00000
266 -4.5333 2.00000
267 -4.5224 2.00000
268 -4.4983 2.00000
269 -4.4734 2.00000
270 -4.4668 2.00000
271 -4.4283 2.00000
272 -4.4161 2.00000
273 -4.3957 2.00000
274 -4.3909 2.00000
275 -4.3629 2.00000
276 -4.3292 2.00000
277 -4.3017 2.00000
278 -4.1470 2.00000
279 -3.9628 2.00000
280 -3.5635 2.00000
281 -3.4500 2.00000
282 -3.3995 2.00000
283 -3.3572 2.00000
284 -3.3261 2.00000
285 -3.2856 2.00000
286 -3.2108 2.00000
287 -3.1809 2.00000
288 -3.1514 2.00000
289 -3.1163 2.00000
290 -3.0912 2.00000
291 -3.0730 2.00000
292 -3.0396 2.00000
293 -3.0141 2.00000
294 -2.9828 2.00000
295 -2.9657 2.00000
296 -2.9454 2.00000
297 -2.9417 2.00000
298 -2.9213 2.00000
299 -2.9033 2.00000
300 -2.8858 2.00000
301 -2.8697 2.00000
302 -2.8528 2.00000
303 -2.8288 2.00000
304 -2.8082 2.00000
305 -2.7939 2.00000
306 -2.7748 2.00000
307 -2.7597 2.00000
308 -2.7399 2.00000
309 -2.7283 2.00000
310 -2.7153 2.00000
311 -2.6939 2.00000
312 -2.6722 2.00000
313 -2.6639 2.00000
314 -2.6559 2.00000
315 -2.6453 2.00000
316 -2.6382 2.00000
317 -2.6211 2.00000
318 -2.6138 2.00000
319 -2.5986 2.00000
320 -2.5745 2.00000
321 -2.5471 2.00000
322 -2.5300 2.00000
323 -2.5215 2.00000
324 -2.5151 2.00000
325 -2.5007 2.00000
326 -2.4891 2.00000
327 -2.4815 2.00000
328 -2.4683 2.00000
329 -2.4538 2.00000
330 -2.4497 2.00000
331 -2.4374 2.00000
332 -2.4042 2.00000
333 -2.3982 2.00000
334 -2.3960 2.00000
335 -2.3849 2.00000
336 -2.3714 2.00000
337 -2.3652 2.00000
338 -2.3524 2.00000
339 -2.3274 2.00000
340 -2.3165 2.00000
341 -2.3056 2.00000
342 -2.2977 2.00000
343 -2.2850 2.00000
344 -2.2754 2.00000
345 -2.2485 2.00000
346 -2.2430 2.00000
347 -2.2235 2.00000
348 -2.2211 2.00000
349 -2.2101 2.00000
350 -2.1991 2.00000
351 -2.1885 2.00000
352 -2.1707 2.00000
353 -2.1443 2.00000
354 -2.1369 2.00000
355 -2.1175 2.00000
356 -2.1075 2.00000
357 -2.1027 2.00000
358 -2.1021 2.00000
359 -2.0841 2.00000
360 -2.0755 2.00000
361 -2.0631 2.00000
362 -2.0578 2.00000
363 -2.0488 2.00000
364 -2.0323 2.00000
365 -2.0203 2.00000
366 -1.9881 2.00000
367 -1.9795 2.00000
368 -1.9724 2.00000
369 -1.9659 2.00000
370 -1.9453 2.00000
371 -1.9300 2.00000
372 -1.9150 2.00000
373 -1.9120 2.00000
374 -1.9081 2.00000
375 -1.8910 2.00000
376 -1.8722 2.00000
377 -1.8541 2.00000
378 -1.8445 2.00000
379 -1.8167 2.00000
380 -1.8043 2.00000
381 -1.8034 2.00000
382 -1.7985 2.00000
383 -1.7832 2.00000
384 -1.7532 2.00000
385 -1.7528 2.00000
386 -1.7517 2.00000
387 -1.7431 2.00000
388 -1.7229 2.00000
389 -1.7149 2.00000
390 -1.7097 2.00000
391 -1.6940 2.00000
392 -1.6843 2.00000
393 -1.6763 2.00000
394 -1.6743 2.00000
395 -1.6436 2.00000
396 -1.6380 2.00000
397 -1.6302 2.00000
398 -1.6194 2.00000
399 -1.6011 2.00000
400 -1.5944 2.00000
401 -1.5918 2.00000
402 -1.5653 2.00000
403 -1.5636 2.00000
404 -1.5545 2.00000
405 -1.5328 2.00000
406 -1.5302 2.00000
407 -1.5160 2.00000
408 -1.5108 2.00000
409 -1.5016 2.00000
410 -1.4838 2.00000
411 -1.4693 2.00000
412 -1.4655 2.00000
413 -1.4630 2.00000
414 -1.4560 2.00000
415 -1.4433 2.00000
416 -1.4252 2.00000
417 -1.4147 2.00000
418 -1.4044 2.00000
419 -1.3975 2.00000
420 -1.3729 2.00000
421 -1.3688 2.00000
422 -1.3573 2.00000
423 -1.3404 2.00000
424 -1.3325 2.00000
425 -1.3268 2.00000
426 -1.3109 2.00000
427 -1.3060 2.00000
428 -1.2969 2.00000
429 -1.2907 2.00000
430 -1.2896 2.00000
431 -1.2671 2.00000
432 -1.2554 2.00000
433 -1.2389 2.00000
434 -1.2287 2.00000
435 -1.2236 2.00000
436 -1.2064 2.00000
437 -1.1959 2.00000
438 -1.1802 2.00000
439 -1.1743 2.00000
440 -1.1723 2.00000
441 -1.1561 2.00000
442 -1.1520 2.00000
443 -1.1349 2.00000
444 -1.1189 2.00000
445 -1.1054 2.00000
446 -1.1010 2.00000
447 -1.0987 2.00000
448 -1.0911 2.00000
449 -1.0708 2.00000
450 -1.0633 2.00000
451 -1.0458 2.00000
452 -1.0342 2.00000
453 -1.0222 2.00000
454 -1.0073 2.00000
455 -0.9919 2.00000
456 -0.9866 2.00000
457 -0.9819 2.00000
458 -0.9738 2.00000
459 -0.9671 2.00000
460 -0.9535 2.00000
461 -0.9338 2.00000
462 -0.9292 2.00000
463 -0.9126 2.00000
464 -0.8985 2.00000
465 -0.8933 2.00000
466 -0.8774 2.00000
467 -0.8698 2.00000
468 -0.8477 2.00000
469 -0.8403 2.00000
470 -0.8285 2.00000
471 -0.8231 2.00000
472 -0.8149 2.00000
473 -0.7991 2.00000
474 -0.7927 2.00000
475 -0.7727 2.00000
476 -0.7674 2.00000
477 -0.7661 2.00000
478 -0.7521 2.00000
479 -0.7511 2.00000
480 -0.7356 2.00000
481 -0.7233 2.00000
482 -0.7197 2.00000
483 -0.7100 2.00000
484 -0.6979 2.00000
485 -0.6931 2.00000
486 -0.6591 2.00000
487 -0.6472 2.00000
488 -0.6427 2.00000
489 -0.6383 2.00000
490 -0.6329 2.00000
491 -0.6175 2.00000
492 -0.6002 2.00000
493 -0.5968 2.00000
494 -0.5811 2.00000
495 -0.5748 2.00000
496 -0.5619 2.00000
497 -0.5394 2.00000
498 -0.5336 2.00000
499 -0.5288 2.00000
500 -0.5134 2.00000
501 -0.5089 2.00000
502 -0.5004 2.00000
503 -0.4937 2.00000
504 -0.4808 2.00000
505 -0.4680 2.00000
506 -0.4586 2.00000
507 -0.4478 2.00000
508 -0.4440 2.00000
509 -0.4353 2.00000
510 -0.4147 2.00000
511 -0.4027 2.00000
512 -0.3889 2.00000
513 -0.3724 2.00000
514 -0.3688 2.00000
515 -0.3522 2.00000
516 -0.3478 2.00000
517 -0.3371 2.00000
518 -0.3272 2.00000
519 -0.3099 2.00000
520 -0.2940 2.00000
521 -0.2816 2.00000
522 -0.2663 2.00000
523 -0.2541 2.00000
524 -0.2451 2.00000
525 -0.2349 2.00000
526 -0.2204 2.00000
527 -0.2079 2.00000
528 -0.2032 2.00000
529 -0.1914 2.00000
530 -0.1807 2.00000
531 -0.1604 2.00000
532 -0.1461 2.00000
533 -0.1335 2.00000
534 -0.1230 2.00000
535 -0.1078 2.00000
536 -0.1007 2.00000
537 -0.0981 2.00000
538 -0.0919 2.00000
539 -0.0773 2.00000
540 -0.0433 2.00000
541 -0.0133 2.00000
542 -0.0126 2.00000
543 -0.0003 2.00000
544 0.0078 2.00000
545 0.0225 2.00000
546 0.0472 2.00000
547 0.0594 2.00000
548 0.0705 2.00000
549 0.0752 2.00000
550 0.0836 2.00000
551 0.1081 2.00000
552 0.1205 2.00000
553 0.1313 2.00000
554 0.1388 2.00000
555 0.1572 2.00000
556 0.2017 2.00000
557 0.2187 2.00000
558 0.2313 2.00000
559 0.2515 2.00000
560 0.2741 2.00000
561 0.2893 2.00000
562 0.3246 2.00000
563 0.3474 2.00000
564 0.3637 2.00000
565 0.3887 2.00000
566 0.4011 2.00000
567 0.4253 2.00000
568 0.4821 2.00000
569 0.5210 2.00000
570 0.6122 2.00000
571 0.6773 2.00000
572 0.7078 2.00000
573 0.7711 2.00002
574 0.8685 2.00034
575 0.9996 2.00690
576 1.2819 1.99275
577 4.7297 -0.00000
578 5.4909 -0.00000
579 5.6284 -0.00000
580 5.6913 -0.00000
581 5.7403 -0.00000
582 5.8975 -0.00000
583 5.9620 -0.00000
584 6.0728 -0.00000
585 6.1816 -0.00000
586 6.2104 -0.00000
587 6.2819 -0.00000
588 6.3861 -0.00000
589 6.3918 -0.00000
590 6.4241 -0.00000
591 6.5330 -0.00000
592 6.5818 -0.00000
593 6.6123 -0.00000
594 6.6242 -0.00000
595 6.6940 -0.00000
596 6.7893 0.00000
597 6.8005 0.00000
598 6.8280 0.00000
599 6.9123 0.00000
600 6.9663 0.00000
601 7.0231 0.00000
602 7.0582 0.00000
603 7.1248 0.00000
604 7.1541 0.00000
605 7.1755 0.00000
606 7.2344 0.00000
607 7.2667 0.00000
608 7.2917 0.00000
609 7.3414 0.00000
610 7.3501 0.00000
611 7.3701 0.00000
612 7.4073 0.00000
613 7.4473 0.00000
614 7.4656 0.00000
615 7.4979 0.00000
616 7.5400 0.00000
617 7.5769 0.00000
618 7.6148 0.00000
619 7.6372 0.00000
620 7.6804 0.00000
621 7.6890 0.00000
622 7.7301 0.00000
623 7.7528 0.00000
624 7.7961 0.00000
625 7.8132 0.00000
626 7.8461 0.00000
627 7.8678 0.00000
628 7.9247 0.00000
629 7.9587 0.00000
630 7.9705 0.00000
631 8.0148 0.00000
632 8.0201 0.00000
633 8.0505 0.00000
634 8.0691 0.00000
635 8.1016 0.00000
636 8.1230 0.00000
637 8.1536 0.00000
638 8.2165 0.00000
639 8.2246 0.00000
640 8.2645 0.00000
641 8.2775 0.00000
642 8.2879 0.00000
643 8.3198 0.00000
644 8.3390 0.00000
645 8.3669 0.00000
646 8.3740 0.00000
647 8.3821 0.00000
648 8.4430 0.00000
649 8.4567 0.00000
650 8.4748 0.00000
651 8.5169 0.00000
652 8.5310 0.00000
653 8.5571 0.00000
654 8.5788 0.00000
655 8.5924 0.00000
656 8.6148 0.00000
657 8.6353 0.00000
658 8.6636 0.00000
659 8.7200 0.00000
660 8.7339 0.00000
661 8.7548 0.00000
662 8.7691 0.00000
663 8.7877 0.00000
664 8.8171 0.00000
665 8.8492 0.00000
666 8.8646 0.00000
667 8.8999 0.00000
668 8.9179 0.00000
669 8.9324 0.00000
670 8.9605 0.00000
671 8.9913 0.00000
672 9.0078 0.00000
673 9.0130 0.00000
674 9.0328 0.00000
675 9.0548 0.00000
676 9.0683 0.00000
677 9.0893 0.00000
678 9.1165 0.00000
679 9.1282 0.00000
680 9.1378 0.00000
681 9.1625 0.00000
682 9.1957 0.00000
683 9.2018 0.00000
684 9.2371 0.00000
685 9.2432 0.00000
686 9.2501 0.00000
687 9.2846 0.00000
688 9.2965 0.00000
689 9.3126 0.00000
690 9.3196 0.00000
691 9.3385 0.00000
692 9.3543 0.00000
693 9.3985 0.00000
694 9.4131 0.00000
695 9.4299 0.00000
696 9.4569 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.931 26.416 0.002 -0.000 0.008 0.004 -0.001 0.015
26.416 36.865 0.003 -0.001 0.011 0.006 -0.001 0.020
0.002 0.003 4.232 -0.001 -0.000 7.892 -0.002 -0.000
-0.000 -0.001 -0.001 4.234 -0.001 -0.002 7.895 -0.002
0.008 0.011 -0.000 -0.001 4.235 -0.000 -0.002 7.896
0.004 0.006 7.892 -0.002 -0.000 14.726 -0.003 -0.001
-0.001 -0.001 -0.002 7.895 -0.002 -0.003 14.732 -0.003
0.015 0.020 -0.000 -0.002 7.896 -0.001 -0.003 14.734
total augmentation occupancy for first ion, spin component: 1
11.535 -5.996 -0.662 0.158 0.658 0.260 -0.061 -0.251
-5.996 3.263 0.408 -0.090 -0.388 -0.152 0.034 0.149
-0.662 0.408 5.574 0.074 -0.439 -1.804 -0.018 0.160
0.158 -0.090 0.074 4.838 -0.796 -0.017 -1.550 0.291
0.658 -0.388 -0.439 -0.796 5.739 0.159 0.291 -1.876
0.260 -0.152 -1.804 -0.017 0.159 0.605 0.006 -0.060
-0.061 0.034 -0.018 -1.550 0.291 0.006 0.514 -0.109
-0.251 0.149 0.160 0.291 -1.876 -0.060 -0.109 0.634
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13879.84057-13816.25623-12581.73448 355.32559 409.34830 185.05359
Hartree 8853.50539 9020.33566 9538.98578 58.01897 190.58977 90.35215
E(xc) -5253.75258 -5252.14849 -5249.19716 0.31962 0.43655 0.13137
Local -11710.29172-11940.76924-13615.20913 -373.26509 -571.76119 -263.88317
n-local -1128.14588 -1162.48487 -1169.55784 14.38565 1.69670 0.63142
augment 575.99810 579.94442 577.14168 -2.35225 -1.32533 -0.60435
Kinetic 20862.19374 20878.21542 20829.08395 -46.79321 -40.26652 -21.95862
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -251.6875122 -264.5173445 -241.8412109 5.6392799 -11.2817194 -10.2776107
in kB -126.2494195 -132.6850144 -121.3103988 2.8287292 -5.6590433 -5.1553705
external PRESSURE = -126.7482776 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.717E+00 -.409E+02 0.108E+02 -.737E+00 0.394E+02 -.103E+02 -.307E+01 0.177E+01 -.708E+00 0.155E-03 -.215E-03 -.922E-03
-.204E+02 -.101E+02 -.104E+02 0.180E+02 0.887E+01 0.104E+02 0.213E+01 0.672E+00 -.322E+00 0.155E-03 0.334E-03 -.687E-03
0.354E+02 -.259E+02 0.231E+02 -.337E+02 0.230E+02 -.198E+02 -.450E+00 0.271E+01 -.498E+01 0.359E-03 -.980E-04 0.830E-04
0.172E+02 0.708E+01 -.228E+01 -.170E+02 -.672E+01 0.455E+01 0.336E+00 0.282E+01 -.387E+01 0.524E-03 -.344E-03 0.243E-03
0.268E+02 -.306E+02 0.149E+02 -.304E+02 0.266E+02 -.204E+02 0.409E+00 0.360E+01 0.584E+01 -.102E-03 0.262E-03 0.496E-04
-.929E+01 -.239E+02 0.257E+02 0.463E+01 0.284E+02 -.321E+02 0.619E+01 -.310E+01 0.609E+01 -.419E-03 -.273E-03 0.280E-03
0.237E+02 0.896E+01 0.215E+02 -.212E+02 -.955E+01 -.180E+02 -.920E+00 -.197E+00 -.443E+01 -.176E-03 0.339E-03 -.230E-03
-.420E+01 0.410E+02 -.203E+02 0.190E+01 -.469E+02 0.213E+02 0.301E+01 0.737E+01 -.221E+01 -.711E-03 -.672E-04 0.424E-03
-.304E+02 0.569E+00 -.492E+01 0.277E+02 -.200E+01 0.311E+01 0.123E+01 0.578E+00 0.218E+01 0.215E-03 -.417E-03 -.133E-03
0.358E+02 0.188E+02 -.369E+02 -.383E+02 -.152E+02 0.420E+02 0.781E+00 -.150E+01 -.424E+01 -.434E-04 -.415E-03 0.217E-03
0.509E+02 -.190E+02 0.165E+02 -.460E+02 0.162E+02 -.130E+02 -.440E+01 0.104E+01 -.403E+01 0.416E-04 0.120E-03 -.447E-04
0.249E+02 0.362E+02 -.539E+01 -.227E+02 -.337E+02 0.600E+01 -.418E+01 -.196E+01 -.192E+01 0.425E-05 -.380E-03 0.771E-03
-.749E+02 0.793E+01 0.287E+02 0.771E+02 -.832E+01 -.297E+02 -.198E+01 0.714E+00 0.720E+00 -.172E-03 -.121E-03 -.226E-04
0.568E+01 0.339E+02 -.119E+01 -.590E+01 -.338E+02 0.341E-01 -.226E+01 0.238E+01 0.200E+01 -.182E-04 0.119E-04 -.417E-04
0.358E+02 0.135E+02 -.409E+01 -.317E+02 -.118E+02 0.321E+01 -.491E+01 -.491E+01 0.341E+01 0.201E-03 0.137E-03 -.524E-03
0.287E+02 0.383E+02 0.612E+01 -.271E+02 -.349E+02 -.456E+01 -.136E+01 -.229E+01 -.258E+01 0.300E-03 0.139E-03 -.406E-03
-.369E+02 -.418E+02 0.269E+02 0.428E+02 0.386E+02 -.283E+02 -.476E+01 0.565E+01 0.140E+00 0.637E-03 0.348E-03 -.116E-03
-.242E+01 0.236E+02 -.359E+02 -.335E+01 -.172E+02 0.397E+02 0.448E+01 -.612E+01 -.337E+01 -.322E-03 -.788E-04 0.154E-03
0.144E+02 -.151E+02 -.252E+02 -.145E+02 0.136E+02 0.202E+02 0.130E+01 -.670E+00 0.524E+01 0.348E-03 0.239E-03 0.106E-03
0.363E+02 0.971E+01 -.346E+02 -.358E+02 -.972E+01 0.290E+02 0.222E+01 0.224E+01 0.650E+01 0.218E-03 0.451E-03 -.245E-03
-.561E+02 -.301E+02 0.284E+02 0.613E+02 0.286E+02 -.285E+02 -.491E+01 0.617E+00 0.228E+01 0.157E-04 -.618E-03 0.440E-03
0.196E+02 0.357E+02 -.594E+02 -.235E+02 -.256E+02 0.585E+02 0.237E+01 -.980E+01 0.258E+01 -.943E-04 0.250E-03 -.759E-03
0.558E+01 -.325E+02 0.962E+01 -.710E+01 0.325E+02 -.105E+02 0.186E+01 -.102E+01 0.664E+00 0.143E-03 0.107E-03 0.482E-03
0.177E+02 0.260E+02 -.509E+02 -.179E+02 -.231E+02 0.445E+02 0.376E+01 -.624E+01 0.118E+02 0.108E-03 -.176E-03 0.149E-03
-.334E+02 -.336E+02 0.181E+02 0.304E+02 0.326E+02 -.175E+02 0.117E+01 -.134E+01 -.235E+01 -.945E-03 -.435E-04 0.357E-03
-.359E+02 0.623E+01 0.147E+02 0.341E+02 -.441E+01 -.117E+02 0.734E+00 -.997E+00 -.434E+01 -.154E-03 0.639E-03 -.433E-03
0.103E+02 -.199E+02 0.124E+02 -.102E+02 0.182E+02 -.120E+02 0.118E+01 0.211E+01 -.251E+01 0.593E-04 -.113E-03 0.773E-03
0.897E+01 0.189E+02 0.929E+01 -.752E+01 -.179E+02 -.731E+01 0.521E+00 0.205E+00 -.268E+01 -.463E-03 0.136E-03 0.362E-03
-.462E+01 -.352E+02 -.508E+01 0.464E+01 0.344E+02 0.562E+01 -.120E+01 0.211E+00 -.116E+01 -.108E-03 0.890E-04 -.107E-02
-.878E+01 -.156E+02 0.401E+02 0.440E+01 0.213E+02 -.445E+02 0.298E+01 -.396E+01 0.433E+01 -.254E-04 -.412E-03 0.923E-04
0.296E+02 -.272E+00 0.670E+01 -.283E+02 -.154E+00 -.531E+01 -.136E+00 0.831E-01 -.227E+01 -.465E-03 0.690E-03 -.722E-03
0.133E+02 0.601E+02 -.289E+02 -.136E+02 -.657E+02 0.283E+02 0.696E+00 0.572E+01 -.207E+00 0.205E-03 0.340E-03 0.944E-04
-.238E+02 -.206E+02 -.293E+02 0.244E+02 0.164E+02 0.259E+02 -.474E+01 0.460E+01 0.680E+01 -.540E-03 0.229E-03 0.177E-03
0.996E+01 0.242E+02 -.149E+02 -.803E+01 -.228E+02 0.113E+02 -.295E+01 0.573E+00 0.601E+01 0.230E-03 -.637E-03 0.260E-03
-.668E+01 -.127E+02 -.328E+02 0.121E+02 0.594E+01 0.365E+02 -.389E+01 0.584E+01 -.234E+01 0.466E-03 0.831E-05 -.592E-03
0.463E+02 0.230E+02 0.330E+02 -.519E+02 -.221E+02 -.332E+02 0.456E+01 -.981E+00 -.442E+00 -.156E-04 -.613E-03 -.179E-03
-.212E+02 0.470E+01 -.117E+02 0.215E+02 -.651E+01 0.877E+01 -.970E+00 0.725E+00 0.320E+01 -.564E-04 0.339E-03 0.964E-04
-.194E+02 0.198E+02 -.995E+01 0.189E+02 -.207E+02 0.933E+01 -.907E+00 0.374E+01 0.113E+01 0.106E-03 0.499E-03 -.167E-03
0.193E+02 -.203E+02 -.226E+01 -.186E+02 0.175E+02 0.178E+01 -.715E+00 0.144E+01 0.162E+01 0.892E-04 -.121E-04 0.221E-03
0.166E+02 0.366E+02 -.515E+00 -.151E+02 -.334E+02 0.435E+00 -.131E-01 -.205E+01 0.333E+00 -.309E-03 0.440E-03 -.629E-03
-.207E+02 -.400E+02 0.127E+02 0.186E+02 0.353E+02 -.104E+02 0.166E+01 0.477E+01 -.430E+01 -.167E-03 -.595E-04 -.365E-04
-.226E+02 0.256E+02 -.165E+01 0.202E+02 -.229E+02 0.137E+01 0.161E+01 -.224E+01 0.531E+00 -.126E-03 -.280E-03 0.341E-03
-.766E+01 -.953E+01 -.172E+01 0.641E+01 0.950E+01 0.130E+01 0.371E+01 -.206E+01 0.106E+00 -.677E-03 0.374E-03 0.109E-03
0.368E+02 0.167E+02 -.178E+02 -.339E+02 -.142E+02 0.151E+02 -.199E+01 -.302E+01 0.291E+01 -.318E-03 0.692E-03 -.264E-04
-.169E+02 -.305E+02 0.294E+01 0.156E+02 0.274E+02 -.271E+01 0.172E+01 0.235E+01 -.125E+01 -.348E-03 -.352E-03 0.782E-03
-.320E+02 0.239E+02 -.115E+02 0.295E+02 -.204E+02 0.102E+02 0.267E+01 -.311E+01 0.262E+01 -.429E-03 -.114E-03 -.855E-03
-.409E+01 -.335E+02 -.160E+01 0.480E+01 0.322E+02 0.711E+00 0.117E+01 -.534E+00 0.101E+01 -.582E-03 -.645E-03 0.454E-03
0.203E+02 0.101E+02 -.768E+01 -.179E+02 -.696E+01 0.690E+01 -.193E+01 -.523E+01 0.220E+01 -.273E-03 -.839E-03 -.307E-03
-.814E+01 -.367E+02 0.147E+02 0.846E+01 0.340E+02 -.139E+02 -.447E+01 0.476E+01 0.107E+00 0.750E-03 0.123E-03 -.445E-03
-.634E+02 -.117E+01 -.176E+02 0.677E+02 0.520E-01 0.191E+02 -.425E+01 0.191E+01 -.214E+01 0.550E-04 0.406E-03 0.343E-03
0.275E+02 -.336E+02 -.293E+01 -.251E+02 0.307E+02 0.964E+00 -.155E+01 0.309E+01 0.188E+01 -.344E-03 0.261E-03 0.758E-03
-.150E+02 0.150E+02 0.856E+01 0.130E+02 -.151E+02 -.671E+01 0.287E+01 0.268E+01 -.291E+01 -.610E-04 0.392E-03 0.443E-03
-.106E+01 -.172E+02 -.253E+01 0.312E+01 0.171E+02 0.342E+01 -.483E+01 -.218E+01 -.102E+01 0.248E-03 0.503E-03 -.169E-03
-.187E+01 -.361E+02 0.450E+02 -.283E+00 0.403E+02 -.477E+02 0.288E+01 -.540E+01 0.298E+00 0.103E-02 0.695E-04 -.185E-03
0.145E+02 0.603E+00 0.171E+02 -.136E+02 -.182E+01 -.135E+02 0.901E+00 0.226E+01 -.533E+01 0.104E-02 0.750E-03 -.644E-03
-.646E+01 0.665E+02 -.169E+02 0.577E+01 -.710E+02 0.179E+02 0.117E+01 0.488E+01 -.242E+01 0.474E-03 0.136E-03 -.553E-04
-.301E+02 0.835E+01 -.236E+02 0.284E+02 -.789E+01 0.204E+02 0.113E+01 -.244E+01 0.392E+01 -.301E-04 0.632E-04 0.185E-03
-.184E+01 0.209E+02 -.695E+01 0.463E+01 -.218E+02 0.572E+01 -.397E+01 0.295E+01 0.132E+01 0.120E-04 0.131E-03 0.608E-03
0.229E+02 -.944E+01 -.945E+00 -.210E+02 0.910E+01 0.448E+00 -.184E+01 -.144E+01 0.109E+01 -.169E-04 -.310E-03 0.109E-03
0.816E+01 0.366E+02 0.223E+02 -.723E+01 -.348E+02 -.199E+02 0.460E+00 -.827E+00 -.366E+01 -.344E-03 -.567E-03 0.706E-03
-.404E+02 0.333E+00 -.177E+02 0.375E+02 -.247E+01 0.148E+02 0.199E+01 0.140E+01 0.322E+01 0.184E-03 0.543E-04 0.206E-03
-.639E+01 0.134E+02 -.109E-01 0.708E+01 -.146E+02 0.134E-01 -.259E+01 0.389E+01 0.324E+00 0.110E-03 -.649E-03 -.567E-03
0.276E+02 -.311E+02 -.194E+02 -.250E+02 0.276E+02 0.177E+02 -.126E+01 0.274E+01 0.250E+01 -.918E-04 -.411E-03 -.438E-04
0.165E+02 0.502E+02 -.151E+01 -.151E+02 -.449E+02 0.301E+01 0.406E+00 -.487E+01 -.192E+01 -.294E-03 -.463E-03 -.900E-03
-.423E+02 -.275E+02 0.307E+02 0.486E+02 0.251E+02 -.316E+02 -.430E+01 0.255E+01 -.728E+00 0.117E-03 -.299E-03 -.222E-03
-.366E+02 0.125E+02 0.174E+02 0.333E+02 -.110E+02 -.162E+02 0.218E+01 -.841E+00 -.114E+01 0.290E-03 -.639E-03 0.758E-03
-.665E+01 -.190E+02 -.138E+00 0.617E+01 0.174E+02 -.640E+00 0.213E+01 0.131E-01 0.211E+01 -.410E-03 -.319E-04 0.352E-03
0.345E+02 0.780E+01 -.547E+01 -.311E+02 -.504E+01 0.386E+01 -.280E+01 -.216E+01 0.607E+00 0.292E-03 0.257E-03 0.550E-04
-.126E+02 -.216E+02 0.267E+01 0.118E+02 0.206E+02 -.142E+01 -.847E+00 -.851E+00 -.202E+01 0.449E-03 -.224E-03 0.724E-03
0.799E+01 0.162E+01 -.335E+02 -.133E+02 0.425E+01 0.367E+02 0.457E+01 -.492E+01 -.379E+01 -.754E-04 0.369E-03 -.425E-03
0.472E+01 -.358E+02 -.177E+02 -.375E+01 0.354E+02 0.151E+02 0.768E+00 -.110E+01 0.346E+01 -.655E-04 -.208E-03 0.318E-04
0.497E+02 0.432E+02 -.119E+02 -.467E+02 -.367E+02 0.110E+02 -.769E+00 -.105E+02 0.280E+01 0.463E-03 0.395E-03 0.836E-04
0.165E+02 -.552E+02 -.781E+02 -.168E+02 0.665E+02 0.905E+02 0.243E-01 -.115E+02 -.115E+02 0.804E-03 0.372E-03 -.595E-03
0.275E+02 0.172E+02 0.456E+02 -.316E+02 -.381E+02 -.590E+02 0.468E+01 0.211E+02 0.140E+02 0.556E-03 0.421E-05 -.232E-03
0.146E+01 -.404E+02 0.958E+02 0.345E+01 0.560E+02 -.110E+03 -.535E+01 -.166E+02 0.142E+02 0.613E-03 -.124E-02 -.658E-03
0.290E+02 0.211E+02 -.115E+03 -.315E+02 -.308E+02 0.130E+03 0.298E+01 0.102E+02 -.147E+02 0.268E-03 -.681E-03 -.169E-03
0.467E+02 0.283E+01 0.755E+02 -.637E+02 -.227E+01 -.887E+02 0.169E+02 -.106E+01 0.139E+02 0.784E-03 -.208E-03 0.293E-03
0.502E+02 0.240E+02 -.986E+02 -.644E+02 -.305E+02 0.114E+03 0.159E+02 0.609E+01 -.143E+02 0.903E-03 -.220E-03 0.404E-03
0.333E+01 -.693E+02 -.685E+02 0.104E+02 0.781E+02 0.782E+02 -.138E+02 -.853E+01 -.907E+01 -.731E-04 0.203E-03 -.115E-02
-.943E+01 -.901E+02 -.329E+02 0.163E+02 0.102E+03 0.448E+02 -.649E+01 -.119E+02 -.123E+02 -.106E-03 -.353E-03 0.776E-03
0.136E+02 -.175E+01 0.793E+02 -.166E+02 0.107E+02 -.926E+02 0.358E+01 -.105E+02 0.132E+02 -.224E-04 0.431E-03 -.350E-03
0.707E+01 0.988E+02 -.603E+02 -.579E+01 -.115E+03 0.742E+02 -.177E+01 0.150E+02 -.150E+02 -.825E-03 -.263E-03 0.148E-03
0.561E+02 0.497E+02 0.394E+02 -.676E+02 -.626E+02 -.488E+02 0.108E+02 0.134E+02 0.103E+02 -.883E-03 0.561E-03 -.251E-03
0.194E+02 0.205E+02 -.826E+02 -.296E+02 -.212E+02 0.987E+02 0.121E+02 0.586E+00 -.151E+02 -.452E-03 0.114E-04 0.214E-03
-.359E+02 -.764E+01 -.318E+02 0.522E+02 0.333E+01 0.470E+02 -.158E+02 0.375E+01 -.154E+02 -.263E-03 -.375E-04 -.244E-03
-.109E+02 -.227E+02 0.890E+02 0.236E+02 0.172E+02 -.982E+02 -.133E+02 0.600E+01 0.901E+01 0.328E-03 -.372E-03 -.969E-03
-.149E+02 0.663E+01 -.594E+02 0.215E+02 0.224E+01 0.725E+02 -.723E+01 -.102E+02 -.128E+02 -.713E-05 -.101E-02 0.459E-03
0.482E+01 0.734E+02 0.321E+02 -.126E-01 -.872E+02 -.448E+02 -.462E+01 0.131E+02 0.132E+02 0.436E-03 -.961E-03 0.486E-03
0.474E+02 -.179E+02 0.819E+02 -.577E+02 0.256E+02 -.968E+02 0.107E+02 -.822E+01 0.141E+02 0.426E-04 -.405E-03 -.237E-03
0.468E+02 0.162E+02 -.910E+02 -.610E+02 -.169E+02 0.103E+03 0.155E+02 0.145E+01 -.998E+01 0.901E-04 0.312E-03 0.148E-02
0.234E+02 -.466E+02 0.662E+02 -.358E+02 0.594E+02 -.751E+02 0.119E+02 -.126E+02 0.791E+01 0.318E-03 -.426E-04 -.119E-03
0.223E+02 0.786E+02 -.983E+02 -.308E+02 -.953E+02 0.112E+03 0.125E+02 0.160E+02 -.113E+02 0.357E-03 -.695E-03 0.451E-03
-.810E+02 0.875E+02 0.668E+02 0.973E+02 -.103E+03 -.777E+02 -.176E+02 0.158E+02 0.102E+02 -.274E-03 -.242E-03 0.314E-03
-.451E+02 0.504E+01 -.453E+02 0.538E+02 0.319E+01 0.586E+02 -.932E+01 -.891E+01 -.125E+02 -.804E-03 -.752E-04 0.390E-03
-.151E+00 0.819E+02 0.708E+02 0.513E+01 -.931E+02 -.854E+02 -.485E+01 0.104E+02 0.151E+02 0.340E-03 0.737E-04 -.410E-03
0.277E+02 0.140E+02 0.953E+02 -.381E+02 -.682E+01 -.115E+03 0.104E+02 -.868E+01 0.187E+02 -.319E-03 -.512E-03 -.816E-04
0.558E+02 0.104E+02 -.101E+03 -.680E+02 -.136E+02 0.116E+03 0.130E+02 0.392E+01 -.141E+02 0.761E-03 0.627E-03 -.124E-03
0.368E+02 -.336E+02 0.723E+02 -.504E+02 0.455E+02 -.807E+02 0.148E+02 -.122E+02 0.766E+01 0.609E-03 0.436E-03 -.443E-03
0.245E+02 0.781E+02 -.722E+02 -.373E+02 -.889E+02 0.812E+02 0.144E+02 0.102E+02 -.799E+01 0.276E-03 -.346E-03 -.729E-03
-.296E+02 -.146E+02 -.439E+02 0.473E+02 0.271E+02 0.478E+02 -.173E+02 -.136E+02 -.442E+01 0.297E-03 -.282E-03 -.205E-03
-.286E+02 0.776E+02 0.727E+02 0.443E+02 -.899E+02 -.828E+02 -.168E+02 0.124E+02 0.939E+01 0.139E-03 -.589E-03 -.668E-03
-.483E+02 -.648E+02 -.465E+02 0.655E+02 0.734E+02 0.636E+02 -.178E+02 -.821E+01 -.164E+02 0.397E-03 0.496E-03 -.511E-04
-.294E+02 0.252E+02 0.524E+02 0.403E+02 -.349E+02 -.703E+02 -.114E+02 0.112E+02 0.172E+02 -.232E-03 0.902E-03 -.112E-03
0.199E+02 -.143E+02 0.755E+02 -.214E+02 0.183E+02 -.917E+02 0.155E+01 -.506E+01 0.162E+02 0.263E-03 0.108E-02 -.146E-03
0.828E+01 0.358E+02 -.615E+02 -.724E+01 -.488E+02 0.626E+02 -.160E+01 0.115E+02 -.940E+00 0.326E-03 0.969E-03 -.182E-03
0.609E+02 -.381E+02 0.745E+02 -.783E+02 0.490E+02 -.867E+02 0.177E+02 -.111E+02 0.115E+02 -.442E-03 0.458E-03 0.812E-04
0.634E+02 0.252E+02 -.634E+02 -.841E+02 -.362E+02 0.690E+02 0.197E+02 0.121E+02 -.607E+01 0.954E-03 0.341E-03 -.333E-04
-.769E+02 0.323E+02 0.750E+02 0.918E+02 -.469E+02 -.858E+02 -.154E+02 0.151E+02 0.102E+02 -.134E-03 -.662E-03 0.934E-03
-.757E+02 -.684E+02 -.339E+02 0.946E+02 0.825E+02 0.464E+02 -.177E+02 -.972E+01 -.148E+02 0.804E-03 0.390E-03 -.552E-03
-.244E+02 -.611E+00 0.810E+02 0.328E+02 -.301E+01 -.105E+03 -.970E+01 0.831E+01 0.207E+02 -.996E-04 0.748E-03 -.726E-03
0.407E+02 -.358E+02 0.573E+02 -.537E+02 0.375E+02 -.645E+02 0.134E+02 -.144E+01 0.706E+01 0.276E-03 0.487E-04 0.619E-03
-.448E+02 -.103E+02 -.518E+02 0.599E+02 -.102E+01 0.519E+02 -.158E+02 0.103E+02 0.523E+00 -.575E-03 -.346E-03 0.627E-03
0.240E+02 -.614E+02 0.868E+02 -.349E+02 0.716E+02 -.103E+03 0.138E+02 -.848E+01 0.126E+02 -.472E-03 -.503E-03 0.677E-03
0.607E+02 0.346E+02 -.774E+02 -.825E+02 -.491E+02 0.882E+02 0.197E+02 0.153E+02 -.114E+02 0.479E-03 0.101E-03 0.377E-03
-.465E+02 0.428E+02 0.418E+02 0.595E+02 -.560E+02 -.505E+02 -.121E+02 0.130E+02 0.894E+01 -.140E-03 0.488E-03 -.507E-03
0.109E+02 -.579E+02 -.770E+02 -.171E+02 0.710E+02 0.892E+02 0.620E+01 -.140E+02 -.109E+02 -.565E-03 0.714E-03 0.400E-03
0.280E+02 0.224E+02 0.529E+02 -.391E+02 -.397E+02 -.602E+02 0.119E+02 0.179E+02 0.764E+01 -.694E-03 0.855E-03 -.280E-03
-.538E+02 -.497E+02 0.790E+02 0.658E+02 0.690E+02 -.890E+02 -.125E+02 -.192E+02 0.109E+02 -.629E-03 -.325E-03 0.124E-02
-.207E+02 0.526E+02 -.705E+02 0.268E+02 -.687E+02 0.832E+02 -.658E+01 0.160E+02 -.130E+02 -.963E-04 -.430E-03 -.315E-03
0.438E+02 -.247E+01 0.718E+02 -.587E+02 0.121E+01 -.850E+02 0.142E+02 0.107E+01 0.144E+02 -.622E-03 0.549E-03 0.133E-02
0.270E+02 -.282E+02 -.717E+02 -.374E+02 0.371E+02 0.883E+02 0.112E+02 -.953E+01 -.164E+02 -.294E-03 -.272E-03 0.524E-03
-.496E+02 -.638E+01 -.959E+02 0.632E+02 0.303E+01 0.114E+03 -.145E+02 0.376E+01 -.170E+02 -.314E-03 0.439E-03 -.679E-03
-.242E+02 -.108E+02 0.592E+02 0.408E+02 0.548E+01 -.718E+02 -.174E+02 0.582E+01 0.128E+02 -.463E-03 0.245E-03 -.173E-02
0.163E+02 -.557E+02 -.789E+02 -.209E+02 0.704E+02 0.913E+02 0.454E+01 -.159E+02 -.119E+02 -.530E-03 -.939E-03 -.416E-03
-.322E+02 -.385E+02 0.557E+02 0.427E+02 0.565E+02 -.655E+02 -.111E+02 -.194E+02 0.988E+01 -.823E-06 0.122E-03 -.160E-02
-.382E+01 0.999E+02 -.730E+02 0.553E+01 -.118E+03 0.869E+02 -.210E+01 0.172E+02 -.147E+02 0.632E-04 0.911E-03 -.263E-03
0.453E+02 0.816E+02 0.444E+02 -.563E+02 -.977E+02 -.542E+02 0.949E+01 0.163E+02 0.103E+02 0.128E-02 0.618E-03 -.951E-03
0.203E+02 -.882E+01 -.710E+02 -.278E+02 0.184E+02 0.852E+02 0.840E+01 -.969E+01 -.140E+02 -.361E-03 0.860E-03 -.496E-03
-.392E+02 0.113E+02 -.213E+02 0.495E+02 -.213E+02 0.341E+02 -.103E+02 0.101E+02 -.129E+02 -.146E-02 -.191E-03 0.581E-03
0.141E+01 -.556E+02 0.102E+03 0.219E+01 0.614E+02 -.111E+03 -.456E+01 -.639E+01 0.723E+01 -.140E-02 -.618E-03 0.618E-03
0.175E+02 0.519E+01 -.390E+02 -.281E+02 0.516E+01 0.402E+02 0.113E+02 -.114E+02 -.150E+00 -.250E-03 -.553E-03 0.820E-03
-.118E+02 0.373E+02 0.877E+02 0.159E+02 -.436E+02 -.104E+03 -.410E+01 0.660E+01 0.165E+02 0.468E-03 -.140E-02 0.313E-03
0.577E+01 -.103E+02 0.624E+02 -.113E+02 0.149E+02 -.800E+02 0.689E+01 -.726E+01 0.148E+02 0.312E-03 -.432E-03 -.812E-03
0.595E+02 0.585E+02 -.531E+02 -.749E+02 -.674E+02 0.692E+02 0.164E+02 0.907E+01 -.155E+02 0.180E-03 -.538E-03 0.760E-03
0.635E+02 -.343E+02 0.596E+02 -.787E+02 0.489E+02 -.685E+02 0.158E+02 -.150E+02 0.880E+01 0.168E-03 -.531E-03 -.366E-03
-.372E+02 0.103E+02 -.573E+02 0.567E+02 -.583E+01 0.664E+02 -.189E+02 -.513E+01 -.102E+02 0.230E-03 -.522E-04 0.139E-03
-.194E+02 0.547E+02 0.670E+02 0.361E+02 -.622E+02 -.803E+02 -.174E+02 0.738E+01 0.125E+02 0.257E-03 -.413E-03 0.127E-04
0.568E+02 0.118E+02 -.449E+02 -.696E+02 0.219E+01 0.512E+02 0.136E+02 -.148E+02 -.597E+01 -.468E-03 0.731E-03 -.274E-03
-.291E+02 0.559E+02 0.599E+02 0.359E+02 -.651E+02 -.728E+02 -.707E+01 0.903E+01 0.132E+02 0.173E-03 0.105E-02 -.744E-03
0.149E+02 -.232E+02 0.852E+02 -.203E+02 0.332E+02 -.101E+03 0.602E+01 -.106E+02 0.156E+02 0.640E-04 -.380E-03 0.214E-03
0.303E+02 0.448E+02 -.746E+02 -.406E+02 -.561E+02 0.899E+02 0.103E+02 0.104E+02 -.157E+02 -.541E-03 0.349E-03 -.557E-03
0.344E+02 -.393E+02 0.511E+02 -.493E+02 0.507E+02 -.591E+02 0.153E+02 -.117E+02 0.794E+01 -.170E-03 -.997E-05 -.294E-03
0.285E+02 0.683E+02 -.542E+02 -.439E+02 -.826E+02 0.611E+02 0.162E+02 0.146E+02 -.637E+01 -.210E-03 0.393E-03 -.229E-03
-.621E+02 -.180E+01 -.858E+02 0.840E+02 0.901E+01 0.956E+02 -.199E+02 -.810E+01 -.108E+02 -.558E-03 0.520E-03 0.559E-03
-.369E+02 0.605E+02 0.783E+02 0.509E+02 -.691E+02 -.919E+02 -.146E+02 0.855E+01 0.120E+02 0.234E-04 0.645E-03 0.420E-03
-.459E+02 -.181E+02 -.994E+02 0.568E+02 0.255E+02 0.120E+03 -.115E+02 -.802E+01 -.198E+02 -.980E-04 0.139E-04 -.160E-03
-.899E+01 0.214E+02 0.908E+02 0.142E+02 -.299E+02 -.110E+03 -.620E+01 0.108E+02 0.176E+02 -.501E-03 0.400E-03 -.150E-03
0.899E+01 -.369E+02 0.692E+02 -.153E+02 0.471E+02 -.814E+02 0.683E+01 -.101E+02 0.126E+02 -.843E-03 0.441E-03 -.652E-04
-.214E+02 0.479E+01 -.745E+02 0.268E+02 -.181E+02 0.875E+02 -.535E+01 0.149E+02 -.122E+02 -.137E-03 0.160E-02 0.244E-03
0.331E+02 -.489E+02 0.701E+02 -.496E+02 0.594E+02 -.825E+02 0.176E+02 -.104E+02 0.113E+02 -.905E-03 0.575E-03 0.404E-03
0.343E+02 0.249E+02 -.666E+02 -.503E+02 -.340E+02 0.757E+02 0.160E+02 0.978E+01 -.930E+01 -.523E-03 0.794E-03 -.206E-03
-.152E+02 -.622E+02 -.794E+02 0.269E+02 0.763E+02 0.900E+02 -.143E+02 -.139E+02 -.857E+01 -.699E-03 -.143E-03 0.878E-03
-.880E+01 0.442E+02 0.593E+02 0.211E+02 -.558E+02 -.654E+02 -.121E+02 0.118E+02 0.553E+01 -.976E-03 -.394E-03 0.793E-03
-.299E+02 -.458E+02 -.704E+02 0.387E+02 0.563E+02 0.887E+02 -.912E+01 -.106E+02 -.184E+02 -.519E-04 -.265E-03 0.918E-03
-.231E+02 -.707E+01 0.948E+02 0.261E+02 0.411E+00 -.116E+03 -.394E+01 0.103E+02 0.179E+02 -.761E-03 -.133E-03 -.945E-03
0.133E+02 -.494E+02 0.680E+02 -.193E+02 0.592E+02 -.819E+02 0.649E+01 -.984E+01 0.143E+02 -.630E-03 -.252E-03 0.317E-03
-.556E+02 -.173E+02 -.486E+02 0.683E+02 0.410E+01 0.573E+02 -.129E+02 0.137E+02 -.755E+01 -.323E-03 -.781E-03 -.355E-03
0.237E+02 -.507E+02 0.661E+02 -.377E+02 0.560E+02 -.825E+02 0.158E+02 -.496E+01 0.154E+02 0.270E-05 -.423E-03 -.121E-03
0.227E+02 -.840E+01 -.675E+02 -.386E+02 0.228E+01 0.807E+02 0.163E+02 0.676E+01 -.140E+02 -.539E-03 -.117E-02 0.535E-03
-.217E+02 -.660E+02 -.687E+02 0.339E+02 0.806E+02 0.785E+02 -.147E+02 -.143E+02 -.800E+01 -.762E-03 -.193E-03 -.473E-03
-.167E+02 0.339E+02 0.429E+02 0.294E+02 -.414E+02 -.502E+02 -.118E+02 0.745E+01 0.791E+01 -.278E-03 -.300E-04 -.738E-03
-.304E+01 -.476E+02 -.777E+02 0.357E+00 0.601E+02 0.936E+02 0.248E+01 -.133E+02 -.153E+02 0.169E-03 0.789E-03 0.208E-03
-.621E+02 0.345E+02 0.345E+02 0.743E+02 -.469E+02 -.444E+02 -.124E+02 0.115E+02 0.105E+02 0.198E-03 0.439E-03 0.394E-03
-.450E+02 -.344E+02 0.104E+03 0.578E+02 0.478E+02 -.121E+03 -.130E+02 -.165E+02 0.146E+02 0.469E-03 -.298E-03 0.680E-03
0.820E+01 0.474E+02 -.689E+02 -.160E+02 -.588E+02 0.818E+02 0.792E+01 0.116E+02 -.131E+02 -.290E-03 0.677E-03 0.528E-03
0.399E+02 -.323E+02 0.563E+02 -.593E+02 0.412E+02 -.638E+02 0.191E+02 -.977E+01 0.844E+01 0.484E-03 0.485E-03 0.500E-03
0.327E+02 0.454E+02 -.715E+02 -.480E+02 -.569E+02 0.816E+02 0.161E+02 0.117E+02 -.926E+01 -.498E-03 0.635E-03 0.102E-02
-.803E+02 -.325E+02 -.736E+02 0.991E+02 0.377E+02 0.855E+02 -.195E+02 -.503E+01 -.120E+02 -.247E-03 0.731E-03 0.341E-03
-.552E+02 -.253E+02 0.510E+02 0.715E+02 0.282E+02 -.621E+02 -.157E+02 -.264E+01 0.122E+02 -.515E-03 0.736E-03 -.555E-03
-.994E+01 -.590E+02 -.710E+02 0.120E+02 0.733E+02 0.820E+02 -.203E+01 -.141E+02 -.118E+02 0.334E-03 -.513E-04 0.318E-03
-.401E+02 -.131E+01 0.512E+02 0.481E+02 0.189E+02 -.597E+02 -.804E+01 -.194E+02 0.813E+01 0.756E-03 0.625E-03 -.730E-03
-.134E+02 0.107E+03 -.643E+02 0.155E+02 -.124E+03 0.800E+02 -.256E+01 0.157E+02 -.165E+02 0.578E-03 -.740E-03 -.956E-03
0.407E+02 0.316E+02 0.452E+02 -.568E+02 -.309E+02 -.544E+02 0.152E+02 -.797E+00 0.100E+02 0.303E-03 0.697E-03 -.253E-03
-.855E+01 0.159E+01 -.855E+02 0.374E+00 0.531E+01 0.103E+03 0.103E+02 -.701E+01 -.169E+02 0.155E-02 0.344E-03 -.810E-03
-.607E+02 0.575E+01 -.368E+02 0.785E+02 -.134E+02 0.544E+02 -.163E+02 0.696E+01 -.182E+02 0.139E-02 0.585E-04 -.102E-02
-.172E+02 -.491E+02 0.973E+02 0.223E+02 0.598E+02 -.107E+03 -.462E+01 -.115E+02 0.955E+01 0.578E-03 -.587E-03 -.547E-03
-.553E+01 -.325E+02 -.557E+02 0.677E+01 0.464E+02 0.672E+02 -.111E+01 -.134E+02 -.123E+02 -.388E-03 -.657E-04 0.126E-02
-.437E+02 0.605E+02 0.674E+02 0.558E+02 -.708E+02 -.792E+02 -.129E+02 0.994E+01 0.124E+02 -.526E-03 -.367E-03 0.759E-03
0.353E+02 -.111E+02 0.755E+02 -.469E+02 0.205E+02 -.921E+02 0.121E+02 -.101E+02 0.163E+02 -.194E-03 -.496E-03 0.159E-04
0.300E+02 0.466E+02 -.592E+02 -.411E+02 -.572E+02 0.770E+02 0.116E+02 0.111E+02 -.177E+02 0.121E-03 -.631E-03 0.133E-02
0.475E+02 -.410E+02 0.468E+02 -.622E+02 0.545E+02 -.483E+02 0.131E+02 -.144E+02 0.201E+01 -.372E-03 -.517E-03 0.345E-03
0.221E+02 0.628E+02 -.508E+02 -.349E+02 -.756E+02 0.587E+02 0.142E+02 0.128E+02 -.694E+01 0.166E-03 -.120E-02 0.748E-03
-.695E+02 0.976E+01 -.646E+02 0.878E+02 -.277E+01 0.751E+02 -.173E+02 -.789E+01 -.114E+02 -.198E-03 0.104E-03 0.650E-03
-.376E+02 0.502E+02 0.887E+02 0.541E+02 -.564E+02 -.104E+03 -.184E+02 0.578E+01 0.138E+02 0.121E-03 -.319E-03 0.146E-03
0.453E+02 0.117E+02 -.627E+02 -.592E+02 0.109E+01 0.712E+02 0.143E+02 -.144E+02 -.747E+01 0.567E-03 0.329E-03 -.179E-03
-.283E+02 0.628E+02 0.519E+02 0.364E+02 -.709E+02 -.639E+02 -.852E+01 0.761E+01 0.125E+02 0.115E-03 -.100E-02 -.102E-02
0.245E+02 -.238E+02 0.864E+02 -.315E+02 0.342E+02 -.105E+03 0.745E+01 -.112E+02 0.177E+02 0.437E-03 -.104E-02 0.102E-04
0.577E+02 0.172E+02 -.969E+02 -.710E+02 -.228E+02 0.113E+03 0.133E+02 0.530E+01 -.152E+02 -.448E-04 0.390E-03 -.407E-03
0.374E+02 -.407E+02 0.429E+02 -.503E+02 0.577E+02 -.476E+02 0.127E+02 -.180E+02 0.447E+01 0.131E-04 -.594E-03 -.128E-02
0.229E+02 0.666E+02 -.744E+02 -.358E+02 -.806E+02 0.797E+02 0.131E+02 0.142E+02 -.477E+01 -.509E-03 -.560E-03 -.104E-02
-.425E+02 -.195E+02 -.605E+02 0.584E+02 0.307E+02 0.675E+02 -.160E+02 -.120E+02 -.724E+01 -.635E-04 -.225E-03 -.120E-05
-.340E+02 0.550E+02 0.560E+02 0.503E+02 -.639E+02 -.669E+02 -.180E+02 0.875E+01 0.101E+02 0.758E-04 0.626E-03 -.272E-03
-.664E+02 -.496E+02 -.450E+02 0.852E+02 0.603E+02 0.581E+02 -.198E+02 -.104E+02 -.123E+02 0.315E-03 -.555E-03 0.328E-03
-.372E+02 0.121E+02 0.815E+02 0.460E+02 -.185E+02 -.974E+02 -.947E+01 0.685E+01 0.156E+02 0.183E-03 -.828E-04 0.273E-03
0.783E+00 -.285E+02 0.852E+02 -.473E+01 0.370E+02 -.102E+03 0.363E+01 -.864E+01 0.172E+02 -.372E-03 0.257E-03 -.386E-04
0.276E+02 -.184E+02 -.777E+02 -.363E+02 0.111E+02 0.940E+02 0.867E+01 0.816E+01 -.162E+02 0.209E-03 0.412E-03 0.443E-03
0.179E+02 -.584E+02 0.620E+02 -.316E+02 0.697E+02 -.720E+02 0.158E+02 -.111E+02 0.918E+01 0.763E-03 0.417E-03 -.866E-04
0.151E+02 0.244E+02 -.439E+02 -.305E+02 -.360E+02 0.484E+02 0.160E+02 0.124E+02 -.440E+01 0.418E-03 0.292E-03 0.390E-03
-.383E+02 -.571E+02 -.757E+02 0.535E+02 0.674E+02 0.877E+02 -.165E+02 -.103E+02 -.111E+02 0.425E-03 -.448E-03 0.605E-03
-.429E+02 0.335E+02 0.557E+02 0.583E+02 -.445E+02 -.628E+02 -.145E+02 0.117E+02 0.774E+01 0.271E-03 -.746E-03 0.976E-03
-.221E+02 -.574E+02 -.862E+02 0.305E+02 0.683E+02 0.103E+03 -.892E+01 -.107E+02 -.173E+02 0.170E-03 -.545E-03 0.295E-03
-.199E+02 -.147E+01 0.569E+02 0.299E+02 -.629E+00 -.768E+02 -.113E+02 0.511E+01 0.181E+02 -.219E-03 0.837E-03 -.256E-03
0.605E+01 -.776E+02 0.596E+02 -.100E+02 0.892E+02 -.755E+02 0.397E+01 -.108E+02 0.165E+02 0.473E-04 0.294E-03 0.729E-03
-.189E+02 -.284E+02 -.903E+02 0.329E+02 0.264E+02 0.987E+02 -.143E+02 0.419E+01 -.343E+01 0.799E-03 0.422E-03 -.256E-03
0.321E+02 -.110E+03 0.831E+02 -.400E+02 0.130E+03 -.903E+02 0.993E+01 -.197E+02 0.377E+01 0.438E-03 0.296E-03 0.654E-03
0.548E+02 0.103E+02 -.563E+02 -.753E+02 -.217E+02 0.611E+02 0.185E+02 0.126E+02 -.649E+01 0.747E-03 -.157E-03 0.133E-03
-.770E+02 0.422E+02 0.512E+02 0.924E+02 -.553E+02 -.618E+02 -.162E+02 0.133E+02 0.107E+02 -.847E-03 -.476E-03 -.946E-03
0.120E+02 -.181E+02 0.153E+02 -.120E+02 0.202E+02 -.134E+02 -.547E+00 -.435E+01 -.194E+01 0.341E-03 0.136E-03 0.132E-04
0.498E+01 -.342E+02 0.194E+02 -.244E+01 0.343E+02 -.179E+02 -.568E+01 0.856E+00 -.133E+01 -.683E-03 -.490E-03 0.368E-03
0.184E+02 0.237E+02 -.650E+01 -.193E+02 -.259E+02 0.491E+01 0.781E+00 0.405E+01 0.137E+01 -.150E-03 -.634E-04 0.224E-03
0.792E+01 -.604E+01 -.250E+02 -.793E+01 0.250E+01 0.250E+02 -.115E+01 0.800E+01 -.732E+00 -.657E-04 -.116E-04 0.330E-03
0.219E+02 -.382E+01 -.277E+02 -.223E+02 0.780E-01 0.275E+02 -.173E+01 0.655E+01 0.397E+00 0.319E-03 0.395E-03 -.428E-03
0.179E+01 -.148E+02 0.210E+02 0.969E+00 0.152E+02 -.197E+02 -.679E+01 0.266E+00 -.387E+00 -.228E-03 -.586E-03 0.119E-03
-.190E+02 0.500E+01 -.269E+02 0.199E+02 -.138E+01 0.263E+02 0.844E+00 -.704E+01 0.583E+00 0.612E-04 -.482E-03 -.187E-03
-.512E+01 -.236E+02 0.219E+02 0.724E+01 0.243E+02 -.214E+02 -.387E+01 -.996E-01 -.106E+01 0.504E-03 -.138E-03 -.279E-03
0.112E+02 -.128E+02 -.318E+02 -.121E+02 0.903E+01 0.335E+02 -.198E+01 0.102E+02 -.552E+00 0.318E-03 0.107E-04 -.451E-03
0.207E+01 0.226E+02 0.304E+01 -.232E+01 -.233E+02 -.242E+01 -.138E-01 0.350E+01 -.126E+01 0.716E-04 0.178E-03 -.397E-04
0.347E+02 -.694E+01 0.216E+01 -.356E+02 0.716E+01 -.160E+01 0.354E+01 0.161E+00 -.115E+01 0.710E-04 -.918E-04 0.389E-04
0.315E+01 -.292E+02 0.105E+00 -.347E+01 0.304E+02 -.888E+00 -.147E+00 -.377E+01 0.112E+01 -.357E-04 0.285E-04 0.115E-03
0.111E+02 -.245E+02 -.141E+01 -.110E+02 0.236E+02 0.173E+01 0.187E+00 -.226E+01 0.869E+00 0.316E-04 -.566E-04 0.213E-04
0.195E+02 -.299E+02 0.498E+01 -.200E+02 0.302E+02 -.548E+01 0.635E+00 -.313E+01 0.142E+01 0.208E-04 0.219E-03 -.169E-03
0.228E+02 -.692E+01 0.725E+01 -.215E+02 0.703E+01 -.732E+01 0.215E+01 0.344E-01 -.805E+00 -.145E-03 -.171E-03 0.169E-03
-.128E+02 0.312E+02 0.319E+01 0.130E+02 -.314E+02 -.365E+01 -.276E+00 0.309E+01 0.131E+01 0.431E-04 -.290E-03 -.930E-04
0.355E+02 0.174E+01 0.399E+01 -.378E+02 -.173E+01 -.308E+01 0.416E+01 0.636E+00 -.989E+00 0.458E-03 -.304E-04 -.181E-03
0.125E+02 -.183E+02 -.142E+01 -.121E+02 0.163E+02 0.207E+01 0.143E+00 -.126E+01 0.460E+00 0.135E-03 0.453E-04 -.171E-03
-.875E+01 0.466E+01 0.297E+02 0.110E+02 -.510E+01 -.330E+02 -.294E+01 0.127E+01 0.378E+01 -.291E-04 0.957E-04 0.145E-03
0.128E+02 0.666E+01 0.277E+02 -.132E+02 -.879E+01 -.311E+02 0.123E+01 0.317E+01 0.368E+01 -.630E-04 0.422E-04 0.317E-03
-.704E+01 -.190E+01 -.298E+02 0.960E+01 0.219E+01 0.334E+02 -.315E+01 -.110E+01 -.388E+01 0.380E-04 0.750E-04 0.190E-03
-.111E+02 -.224E+02 -.242E+02 0.134E+02 0.239E+02 0.269E+02 -.304E+01 -.273E+01 -.273E+01 -.132E-03 -.125E-03 0.208E-05
-.110E+02 -.212E+02 -.255E+02 0.137E+02 0.229E+02 0.284E+02 -.319E+01 -.277E+01 -.278E+01 0.144E-03 0.170E-03 0.352E-04
0.156E+02 0.914E+01 0.271E+02 -.166E+02 -.112E+02 -.302E+02 0.208E+01 0.291E+01 0.334E+01 0.381E-04 -.898E-04 0.171E-03
0.115E+02 0.181E+02 -.278E+02 -.143E+02 -.196E+02 0.311E+02 0.340E+01 0.250E+01 -.295E+01 -.103E-03 -.242E-03 0.158E-03
0.468E+01 0.550E+01 0.343E+02 -.424E+01 -.694E+01 -.370E+02 0.379E+00 0.273E+01 0.381E+01 0.911E-04 0.130E-03 0.199E-03
-.664E+01 -.251E+02 -.194E+02 0.786E+01 0.260E+02 0.209E+02 -.239E+01 -.292E+01 -.212E+01 0.125E-03 0.874E-04 -.547E-04
-----------------------------------------------------------------------------------------------
0.512E+02 0.380E+01 -.637E+02 0.150E-11 0.483E-12 -.526E-12 -.511E+02 -.383E+01 0.637E+02 0.267E-03 -.111E-02 0.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.67486 1.46701 0.23316 -3.086709 0.265665 -0.223301
4.24864 0.93149 5.47330 -0.335250 -0.585402 -0.241496
0.96556 4.13570 1.88560 1.312614 -0.188408 -1.703641
3.36563 3.22438 3.62308 0.563145 3.174712 -1.598575
1.92972 1.45836 7.52055 -3.172632 -0.354094 0.306697
4.02410 0.66060 13.14713 1.526559 1.366492 -0.332484
0.82769 4.06947 9.26757 1.574706 -0.786754 -0.983475
3.25411 3.25545 11.15701 0.711678 1.396871 -1.279072
1.86170 6.61536 14.70018 -1.440596 -0.855513 0.369397
4.24303 5.79178 5.27779 -1.674573 2.085542 0.866454
0.81741 8.94593 1.80311 0.509631 -1.775274 -0.514282
3.34345 8.24331 3.46435 -1.945746 0.507983 -1.302978
1.52041 6.49722 7.34767 0.255699 0.318391 -0.241715
4.30023 5.84595 12.69889 -2.479353 2.465042 0.844527
0.71366 8.89611 9.04217 -0.754254 -3.241765 2.527615
3.18701 8.18872 10.88096 0.278083 1.083776 -1.016829
1.44429 11.24698 0.02222 1.098682 2.419511 -1.273725
4.18227 10.63925 5.35630 -1.294470 0.259210 0.441250
0.53960 13.79230 1.95389 1.215648 -2.198452 0.283675
3.18926 12.96844 3.60936 2.731109 2.231439 0.916658
1.52960 11.25742 7.33575 0.286764 -0.800993 2.236989
4.11559 10.56144 12.71042 -1.514308 0.291181 1.672178
0.94604 13.72943 9.34202 0.340992 -1.042409 -0.225344
3.39776 13.03813 10.95990 3.575721 -3.370175 5.316574
6.66015 1.61111 0.26384 -1.775834 -2.276818 -1.707607
9.03466 0.82661 5.59594 -1.011794 0.819640 -1.319924
5.85090 4.17013 1.84493 1.264904 0.462904 -2.088093
8.21772 3.32942 3.72277 1.974795 1.217041 -0.691664
6.68751 1.66250 7.42230 -1.175616 -0.545298 -0.621538
8.97565 0.63088 13.05023 -1.406076 1.698845 -0.087178
5.76472 4.12443 9.23487 1.193199 -0.342099 -0.886875
8.18188 3.39536 11.17235 0.339999 0.107161 -0.776959
6.68359 6.66355 14.45155 -4.107299 0.353949 3.366680
9.14580 5.80883 5.41257 -1.023436 1.956851 2.367089
5.70291 9.04924 1.62437 1.547056 -0.964859 1.310590
8.30006 8.31645 3.68869 -1.092325 -0.161697 -0.623046
6.49903 6.55837 7.24551 -0.591463 -1.090242 0.313460
9.26647 5.79013 12.87946 -1.470920 2.796251 0.507981
5.71843 8.96810 9.10346 -0.003281 -1.311826 1.144344
8.10816 8.17631 10.99822 1.454886 1.150290 0.251832
6.50866 11.44606 -0.03709 -0.376409 0.009458 -2.055857
8.97843 10.67799 5.50491 -0.873397 0.458846 0.245046
5.54056 13.91072 1.89785 2.465118 -2.097364 -0.307451
8.08939 13.11317 3.72868 0.946223 -0.547357 0.254573
6.54149 11.40730 7.38204 0.498545 -0.677875 -1.021779
8.87195 10.60030 12.79153 0.113422 0.404169 1.229232
5.68221 13.95086 9.19742 1.882597 -1.830225 0.127965
8.28274 13.10995 10.93973 0.436291 -2.115567 1.429394
11.49895 1.51921 0.16355 -4.147452 2.057373 0.858208
13.89072 0.67394 5.60743 0.137567 0.796783 -0.632138
10.83037 3.98702 1.92338 0.813549 0.244310 -0.089970
13.22316 3.20871 3.77133 0.952456 2.588292 -1.065725
11.62668 1.85089 7.41945 -2.765378 -2.277668 -0.137107
13.79254 0.82332 13.10741 0.725809 -1.260946 -2.398032
10.58930 4.20438 9.33479 1.799720 1.044320 -1.735413
13.00877 3.57299 11.22412 0.471581 0.420666 -1.436267
11.59369 6.61903 0.09561 -0.571854 -1.980877 0.660733
13.85724 5.70458 5.63044 -1.181556 2.066413 0.096325
10.71343 9.02547 1.84036 0.072320 -1.784422 0.594151
13.09468 8.20200 3.74711 1.393370 0.929177 -1.312977
11.33715 6.63522 7.40435 -0.951550 -0.735038 0.301100
14.13526 5.91196 12.92925 -1.907738 2.686486 0.326013
10.54974 9.01720 9.16039 1.297899 -0.850816 0.873863
13.02882 8.27793 10.95762 1.852773 0.438248 -0.426713
11.21729 11.35038 -0.00188 1.979574 0.153070 -1.651522
13.86748 10.58780 5.51318 -1.199922 0.657218 0.056848
10.35884 13.82297 1.77853 1.643408 -1.629410 1.329407
12.80533 13.04047 3.82044 0.571542 0.589523 -1.004634
11.50152 11.37458 7.35824 -1.630238 -1.869114 -0.779760
13.89082 10.61967 12.73440 -0.714364 0.939103 -0.642658
10.63742 13.88098 9.04889 1.744642 -1.535188 0.881336
13.16440 13.19963 10.93673 2.208784 -4.016589 1.822592
1.08919 0.53212 1.46359 -0.293729 -0.254984 0.978284
3.68209 1.74513 4.12102 0.613600 0.185852 0.555385
1.45970 3.08293 0.59256 -0.429994 -1.047383 0.338899
3.76494 4.26943 4.85074 0.460904 0.482270 0.216998
4.32683 3.74835 2.26391 -0.172570 -0.506752 0.802168
1.81059 3.52238 3.13627 1.712659 -0.428586 1.165076
3.40130 1.43252 6.81119 0.016137 0.264461 0.657625
1.62762 0.42981 8.88054 0.372209 0.184146 -0.370869
1.28944 2.98422 8.01168 0.577028 -1.589138 -0.013181
3.87751 4.30301 12.39399 -0.489466 -0.845539 -1.095042
4.36531 3.41683 9.75948 -0.752784 0.559428 0.954688
1.72593 3.69759 10.58237 1.973369 -0.150306 0.956473
3.12428 0.96357 -0.21200 0.450094 -0.551739 -0.152604
0.63392 1.00868 13.64953 -0.544597 0.516851 -0.143538
1.59381 5.60069 1.30118 -0.589889 -1.295233 0.369092
3.90958 6.78139 3.90860 0.185292 -0.788343 0.524048
1.07533 7.98720 0.47120 0.368113 -0.485838 -0.800102
3.41568 9.28155 4.71198 1.239325 0.715116 1.848443
4.20217 8.97733 2.27269 -0.464247 0.181554 -0.968634
1.71055 8.21671 2.89829 3.968088 -0.735199 2.782240
0.68514 5.69027 6.16568 -1.272586 0.212426 -0.681284
1.37084 5.50649 8.64971 -0.650729 -0.683482 0.782523
3.84552 6.75640 11.35215 0.130658 -0.827649 0.512238
0.78889 7.94769 7.73415 -0.017537 -1.541519 -0.774146
3.33383 9.16405 12.17361 0.849563 0.686213 1.521366
4.15960 8.89800 9.69489 1.261368 -0.281735 -0.810680
1.65969 8.21231 10.23033 1.577038 -0.687838 1.071549
3.35610 6.63076 14.01706 0.327223 -1.100628 -0.514914
0.94199 5.93962 13.48333 -1.073434 0.120473 -0.732163
1.50007 10.32339 1.33154 -0.594851 0.451344 0.705821
3.97290 11.57297 4.01608 -0.486785 1.519173 -0.749259
0.80509 12.80271 0.64049 0.041606 -1.018804 0.002193
3.81464 14.18014 4.87988 -0.564428 -1.437063 0.188524
4.00503 13.72103 2.37951 0.316423 -0.216331 -0.711051
1.63177 13.00937 3.20776 -0.975031 1.094898 -0.518087
0.67089 10.56895 6.10988 -0.591822 0.459539 -0.649408
1.45958 10.17589 8.65495 1.220748 4.354209 -2.263954
4.09838 11.38868 11.36655 -1.279662 4.686658 -3.402163
0.89221 12.61529 8.09805 0.366741 0.278689 -0.179623
4.12482 13.98063 12.26583 -0.797263 -1.028746 0.648651
4.15928 13.68379 9.78161 2.892845 1.676805 -3.867335
1.88225 13.01032 10.57758 -2.087851 0.806195 -0.702461
0.61200 10.56239 13.49562 0.937129 -0.268280 0.198795
5.95761 0.70527 1.44554 -0.002649 -0.840597 1.337417
8.27962 1.78056 4.31790 0.767874 0.608126 0.284105
6.63434 3.15950 0.68636 -0.443667 0.166992 0.812208
8.85842 4.27516 4.96842 -0.473615 -0.170916 -0.340707
9.27033 3.65185 2.34323 -0.706014 -0.187146 1.217345
6.76004 3.97724 3.22585 0.768498 -0.587563 0.229334
8.19506 1.15334 6.97421 -0.854754 0.403548 0.639759
5.81558 1.16319 6.01554 -0.768150 0.544790 0.186825
6.05012 0.75529 8.68377 -0.100905 -1.189025 0.448656
6.54744 3.23570 7.96133 -0.571532 -1.369477 0.120773
8.82354 4.28437 12.47855 -0.381227 -0.461195 -0.780074
9.25869 3.48158 9.84659 -1.537651 0.262441 0.453650
6.75158 4.04954 10.57018 0.881661 -0.143946 0.214814
8.03086 0.86874 -0.28032 0.010305 0.088704 -0.122735
5.51742 1.31371 13.74855 -0.969105 -0.583007 -1.208558
5.99018 5.63085 0.97153 0.714387 -1.035310 1.075894
8.87251 6.82143 4.17036 0.000405 0.330792 -0.233423
5.97799 8.17010 0.30377 1.343986 -2.674414 -2.737238
8.29027 9.25496 5.03742 1.055219 0.164492 0.562082
9.19274 9.06465 2.47810 0.616708 -0.473538 -0.027819
8.08138 6.38073 6.82892 0.574322 -0.631068 -1.043900
5.78330 5.97861 5.86107 -0.722262 -0.103326 -0.891741
5.76584 5.62797 8.49492 0.710708 -0.836580 0.353620
8.84113 6.76226 11.52997 -0.216422 -0.189022 0.299846
5.95116 8.05272 7.75407 0.646636 -0.606028 -0.699548
8.24257 9.15719 12.36502 -0.045547 -0.818985 -0.448489
9.03967 8.92536 9.79809 0.421704 -0.302925 0.000958
6.60285 8.17223 10.31092 0.887575 0.349318 0.507197
8.21416 6.50970 14.12496 2.012183 -0.887103 -1.003134
5.82950 6.06958 13.21209 -0.730321 -0.029874 -1.621089
6.38323 10.51165 1.26842 -0.564976 -0.617213 0.899846
8.70501 11.58243 4.18011 -0.978995 2.276946 -1.449771
5.87425 12.91953 0.51054 0.541480 0.042474 0.393776
8.68723 14.00483 5.01294 0.072590 1.665911 0.710992
8.84895 13.73385 2.41204 1.129492 0.111363 -1.062319
6.51197 13.23532 3.20154 0.010763 0.698017 -0.253724
8.11692 11.39714 6.70747 -2.618951 0.174532 2.010562
5.64837 10.69119 6.13543 0.173183 0.137482 -0.541497
6.34792 10.44602 8.72271 -0.309683 -0.078174 -0.209394
8.71751 11.46361 11.45833 -0.924279 3.597260 -2.793403
5.95096 12.90753 7.87005 0.498067 -0.111088 0.396470
8.95003 13.89438 12.24378 -0.122473 0.591439 1.057137
9.08067 13.62012 9.61128 1.863498 0.376571 -1.018403
6.67958 13.36235 10.51293 0.410098 0.643032 -0.762672
8.06073 11.40048 13.97480 -2.479232 0.332720 1.813549
5.58474 10.73099 13.44099 0.913578 -0.082758 0.581155
10.86945 0.61301 1.38206 -0.205757 -0.825229 0.598211
13.81167 1.78801 4.27771 -0.271964 -0.844051 0.652380
11.45461 3.16945 0.65126 -0.210923 -3.108674 -1.657864
13.35046 4.23566 5.10125 0.159581 0.201444 -0.177489
14.14751 3.99250 2.43666 -0.261715 -0.846145 0.885933
11.69674 3.29818 3.16985 0.784354 0.234383 0.851375
13.12396 1.45062 6.89678 -0.688374 0.096085 -0.083968
10.56605 1.33248 6.00673 0.531750 0.248304 1.123718
11.11136 0.69331 8.67737 -0.003907 0.098809 -0.730695
11.35368 3.35135 8.06439 -0.040261 -1.763633 -0.398284
13.65163 4.40605 12.53792 -0.513195 -0.641759 -0.838357
14.03611 3.88038 9.82944 -0.873657 -0.135425 0.809623
11.49814 4.13359 10.67930 2.163407 -0.113090 0.981145
12.92701 1.01749 -0.23613 1.477812 -0.673359 -0.630536
10.39216 1.30944 13.61729 0.410931 -0.762653 -0.294758
11.21776 5.54552 1.46381 0.128596 0.463336 -0.805268
13.72987 6.76954 4.27708 -0.764436 -0.413117 0.581286
10.87541 8.02887 0.52917 0.498535 -0.695872 -0.240970
13.21176 9.15023 5.08543 0.418681 0.524976 0.097361
14.11173 8.98330 2.54720 -1.606512 -0.837648 0.583852
11.60142 8.28287 3.02416 1.350188 -0.044073 1.048767
12.91426 6.41970 6.97213 0.925988 -0.897697 -0.919092
10.66445 6.07151 6.03144 -1.908431 -0.437785 -1.345305
10.61280 5.73678 8.61963 0.440066 -1.573381 1.023578
13.76719 6.88036 11.55228 -0.367815 -0.486514 0.486101
10.76741 8.12482 7.82316 0.517601 -0.837795 -1.151271
13.13848 9.26805 12.23478 0.017316 -0.268350 0.660708
13.97780 9.02586 9.76971 -0.110169 -0.967173 -0.217039
11.54239 8.25056 10.28032 0.148382 0.112614 0.586782
13.14795 6.60776 14.22691 -0.095666 -0.788490 -0.213189
10.77950 5.96472 13.52334 -1.667590 -0.170225 -0.842222
11.34789 10.40159 1.32092 -1.010138 0.317775 0.811497
13.55874 11.62303 4.26276 -0.578705 0.418953 -0.410620
10.63509 12.85339 0.46210 -0.325021 -0.174635 0.298354
13.06926 14.01748 5.13972 -0.035381 0.865051 0.105729
13.72756 13.72717 2.60703 2.113510 0.162629 -0.868593
11.29632 13.06785 3.08202 0.707086 0.790172 0.138501
13.03574 11.25017 6.77552 -1.331765 0.062179 0.962125
10.49828 10.69441 6.09910 0.987865 0.734829 0.710319
11.21177 10.46712 8.72924 -0.455622 0.197206 -0.241824
13.89924 11.56278 11.40445 -1.321114 3.010520 -1.747855
10.99070 12.87664 7.75495 -0.021065 0.766378 0.513229
13.70898 14.07374 12.14813 -0.293007 2.211639 5.025977
14.16680 13.92135 9.94058 2.018363 0.318431 -3.502235
11.67673 13.18562 10.38281 -2.068023 1.235166 -1.674006
10.40052 10.60946 13.46363 -0.734995 0.183125 0.142317
0.96396 0.39207 6.19194 -0.562060 -2.246349 -0.081695
3.11552 1.50617 11.77031 -3.143924 1.006658 0.116444
3.28026 6.78119 6.68532 -0.120013 1.833311 -0.222232
3.24409 11.49794 6.70425 -1.152726 4.460085 -0.690347
3.15941 11.61441 13.95282 -2.099422 2.810850 0.128879
8.04815 1.60053 11.70363 -4.035799 0.651228 0.929232
6.57333 8.09201 2.94858 1.755582 -3.420702 -0.100542
12.86641 1.71577 11.68348 -1.754673 0.599026 -0.501168
13.02800 11.38661 14.08688 -2.886848 6.420301 1.221241
0.95332 13.95913 6.63969 -0.267594 2.879553 -0.646330
1.94533 1.49506 12.19150 2.581245 0.385149 -0.587071
3.30558 7.94248 6.30654 -0.466240 -2.645746 0.337658
3.01686 12.73825 6.09979 0.290191 -3.184214 1.185314
2.87762 12.68232 13.37014 0.138460 -2.769109 0.918223
6.72839 1.63826 12.26280 3.474555 0.140655 -0.875363
6.74061 6.95095 2.40815 -0.029305 2.887166 0.846037
11.72908 1.55621 11.98946 1.915345 0.648204 -0.074202
12.67768 12.81765 13.40542 0.486763 -3.243423 1.106125
1.63305 0.13743 5.31243 -0.707331 0.838254 0.475134
2.87670 0.78338 10.93747 0.811353 1.038651 0.274408
3.97572 6.98508 7.54227 -0.597820 -0.816462 -0.268445
3.95504 12.09230 7.36747 -0.793258 -1.275330 -0.072821
3.87644 12.19609 14.59898 -0.507305 -1.078817 0.093121
7.61242 0.91558 10.90888 1.082898 0.866715 0.258040
5.82970 7.59837 3.61815 0.587566 0.944600 0.329266
12.80303 1.04500 10.74284 0.819449 1.294807 1.093146
13.70517 12.14897 14.69915 -1.172578 -2.005821 -0.611360
-----------------------------------------------------------------------------------
total drift: 0.008072 -0.035470 -0.000016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1733.9389975914 eV
energy without entropy= -1733.9530095392 energy(sigma->0) = -1733.94366824
d Force = 0.1948825E+02[-0.471E+00, 0.394E+02] d Energy = 0.1874001E+02 0.748E+00
d Force = 0.1404641E+04[ 0.131E+04, 0.150E+04] d Ewald = 0.1407538E+04-0.290E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2395551E+02 (-0.1102317E+04)
number of electron 1152.0000366 magnetization
augmentation part 79.7270979 magnetization
free energy = -0.170998348387E+04 energy without entropy= -0.170999869327E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3569313E+02 (-0.4133637E+02)
number of electron 1152.0000375 magnetization
augmentation part 80.7065247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8410
0.8410
free energy = -0.174567661858E+04 energy without entropy= -0.174569213909E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.5295465E+01 (-0.1187111E+01)
number of electron 1152.0000372 magnetization
augmentation part 79.4961049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
1.0681 1.4264
free energy = -0.174038115396E+04 energy without entropy= -0.174040935526E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1910824E+01 (-0.7200091E+00)
number of electron 1152.0000373 magnetization
augmentation part 78.9791493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.4081 1.3113 0.8506
free energy = -0.173847032964E+04 energy without entropy= -0.173861389520E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1794108E-01 (-0.2600798E+00)
number of electron 1152.0000371 magnetization
augmentation part 79.0100643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
1.6980 1.1174 0.9237 0.5114
free energy = -0.173845238855E+04 energy without entropy= -0.173860161823E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.3881101E-01 (-0.7893534E-01)
number of electron 1152.0000371 magnetization
augmentation part 78.9943518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
1.9204 1.0553 1.0553 0.6653 0.6653
free energy = -0.173841357754E+04 energy without entropy= -0.173857247011E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2102660E-01 (-0.3367078E-01)
number of electron 1152.0000370 magnetization
augmentation part 78.9959095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0923
2.1626 1.0987 1.0987 0.9178 0.9178 0.3580
free energy = -0.173839255094E+04 energy without entropy= -0.173855503392E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3019078E-01 (-0.3093483E-01)
number of electron 1152.0000372 magnetization
augmentation part 79.0150245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
2.5076 1.3077 1.3077 0.8147 0.8147 0.8144 0.3339
free energy = -0.173836236016E+04 energy without entropy= -0.173852501034E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.7122165E-02 (-0.4612462E-02)
number of electron 1152.0000371 magnetization
augmentation part 78.9963605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
2.5418 1.3953 1.3953 0.8533 0.8533 0.6939 0.6939 0.3347
free energy = -0.173835523800E+04 energy without entropy= -0.173852074337E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2154352E-02 (-0.4023822E-02)
number of electron 1152.0000371 magnetization
augmentation part 79.0015835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.6739 1.5606 1.5270 0.8199 0.8199 0.8941 0.8941 0.3393 0.4071
free energy = -0.173835308365E+04 energy without entropy= -0.173851491398E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.2612004E-02 (-0.7565803E-03)
number of electron 1152.0000371 magnetization
augmentation part 78.9987218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.6503 1.8758 1.3361 1.0055 1.0055 0.8523 0.8523 0.4957 0.4957 0.3378
free energy = -0.173835047164E+04 energy without entropy= -0.173851332120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.5983411E-03 (-0.6734659E-03)
number of electron 1152.0000371 magnetization
augmentation part 79.0054027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.7440 1.9837 1.5345 1.0836 1.0836 0.8296 0.8296 0.6928 0.4679 0.3359
0.3676
free energy = -0.173834987330E+04 energy without entropy= -0.173851222105E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6924044E-03 (-0.1810730E-03)
number of electron 1152.0000371 magnetization
augmentation part 79.0032291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
2.5700 2.5700 2.0173 1.2602 0.8734 0.8734 0.8874 0.8219 0.8219 0.4946
0.3379 0.3831
free energy = -0.173834918090E+04 energy without entropy= -0.173851102509E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3577481E-03 (-0.9236100E-04)
number of electron 1152.0000371 magnetization
augmentation part 79.0038595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.9980 2.4672 1.8311 1.3815 0.9536 0.9536 0.8168 0.8168 0.8436 0.8436
0.4897 0.3381 0.3768
free energy = -0.173834882315E+04 energy without entropy= -0.173850884967E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3559324E-04 (-0.7929071E-04)
number of electron 1152.0000371 magnetization
augmentation part 79.0029667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
3.1161 2.5363 1.6927 1.4939 0.9640 0.9640 0.8174 0.8174 0.8320 0.8320
0.4832 0.3777 0.3373 0.3227
free energy = -0.173834878756E+04 energy without entropy= -0.173850836952E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3229085E-04 (-0.1002816E-04)
number of electron 1152.0000371 magnetization
augmentation part 79.0030802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
3.2407 2.6779 1.6176 1.6176 1.0534 1.0534 0.8092 0.8092 0.8198 0.8198
0.7000 0.7000 0.4943 0.3382 0.3760
free energy = -0.173834875527E+04 energy without entropy= -0.173850803911E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.4269212E-04 (-0.1619842E-05)
number of electron 1152.0000371 magnetization
augmentation part 79.0031192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
4.1150 2.4923 2.0142 2.0142 1.2736 1.0116 0.9633 0.9633 0.8443 0.8443
0.7403 0.7403 0.6817 0.4991 0.3382 0.3759
free energy = -0.173834871257E+04 energy without entropy= -0.173850759619E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2837245E-04 (-0.8595077E-05)
number of electron 1152.0000371 magnetization
augmentation part 79.0027837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
4.2877 2.5539 2.0494 2.0494 1.3143 1.0038 0.9352 0.9352 0.8232 0.8232
0.7103 0.7103 0.6928 0.5791 0.4996 0.3382 0.3759
free energy = -0.173834868420E+04 energy without entropy= -0.173850694500E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1204186E-05 (-0.5561934E-05)
number of electron 1152.0000371 magnetization
augmentation part 79.0027837 magnetization
free energy = -0.173834868541E+04 energy without entropy= -0.173850678496E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7893 2 -88.4150 3 -88.6066 4 -87.2262 5 -87.5046
6 -88.6129 7 -87.5076 8 -86.8299 9 -88.4556 10 -87.3484
11 -88.2160 12 -87.7524 13 -87.2137 14 -87.3471 15 -88.3020
16 -88.1775 17 -87.8026 18 -87.5756 19 -87.8298 20 -87.8546
21 -86.8148 22 -88.1845 23 -87.0619 24 -88.1305 25 -88.0061
26 -87.9085 27 -88.6726 28 -87.8337 29 -87.3184 30 -87.8954
31 -87.7893 32 -86.7121 33 -88.3093 34 -87.3131 35 -87.2870
36 -87.3135 37 -88.3212 38 -86.8955 39 -87.9602 40 -87.8727
41 -88.1786 42 -87.9903 43 -87.6683 44 -88.1384 45 -87.7379
46 -88.1630 47 -86.9764 48 -88.2436 49 -87.4004 50 -86.9793
51 -88.7906 52 -87.4996 53 -87.5190 54 -87.9348 55 -87.7401
56 -86.7017 57 -88.1535 58 -87.3222 59 -87.5516 60 -87.9519
61 -88.1189 62 -87.5779 63 -88.0428 64 -88.3755 65 -87.0904
66 -87.4941 67 -87.2785 68 -87.9929 69 -87.6064 70 -87.4795
71 -87.6137 72 -89.0433 73 -73.3702 74 -73.1880 75 -73.9831
76 -73.0238 77 -73.9591 78 -73.4648 79 -73.1756 80 -73.0134
81 -73.2462 82 -72.6013 83 -73.1526 84 -72.8946 85 -73.4150
86 -73.7667 87 -74.2464 88 -73.4852 89 -74.0825 90 -73.6696
91 -73.5692 92 -73.6057 93 -72.6390 94 -73.0700 95 -73.3958
96 -73.6454 97 -73.8863 98 -74.0452 99 -74.0892 100 -73.9463
101 -73.3369 102 -73.4871 103 -73.1324 104 -74.0006 105 -73.6719
106 -72.8701 107 -73.4665 108 -72.8944 109 -73.0819 110 -73.3289
111 -73.2330 112 -74.5155 113 -72.2311 114 -73.3105 115 -73.4275
116 -73.3568 117 -73.3690 118 -74.0693 119 -72.9707 120 -74.2052
121 -73.5212 122 -72.9559 123 -73.5847 124 -72.6726 125 -73.1925
126 -72.2292 127 -73.1849 128 -72.7882 129 -73.5085 130 -74.1687
131 -74.4587 132 -73.2332 133 -73.3428 134 -73.4425 135 -73.4777
136 -73.6109 137 -73.1695 138 -73.7447 139 -73.2358 140 -73.6971
141 -73.8663 142 -73.8210 143 -73.5043 144 -73.3701 145 -73.0269
146 -73.2144 147 -73.5813 148 -74.0635 149 -73.4326 150 -72.9244
151 -73.9368 152 -73.3616 153 -73.5136 154 -73.3835 155 -73.5690
156 -73.3915 157 -73.6642 158 -73.1192 159 -74.0069 160 -73.6354
161 -74.1953 162 -73.4013 163 -72.8345 164 -73.6037 165 -72.7170
166 -73.7890 167 -73.5500 168 -72.4013 169 -73.2758 170 -73.3698
171 -73.2628 172 -72.2805 173 -72.9283 174 -72.7723 175 -72.6847
176 -73.8036 177 -74.2359 178 -73.5946 179 -73.6570 180 -73.5197
181 -74.3144 182 -73.6171 183 -73.5546 184 -73.1876 185 -74.0109
186 -73.8957 187 -73.6487 188 -73.7593 189 -74.9773 190 -73.8813
191 -73.7739 192 -72.7538 193 -73.1228 194 -73.7931 195 -72.9641
196 -73.1428 197 -73.2175 198 -73.6093 199 -73.2305 200 -73.9793
201 -73.7514 202 -73.9007 203 -73.0419 204 -73.9246 205 -73.4745
206 -74.2324 207 -73.6226 208 -50.7553 209 -50.8042 210 -50.8550
211 -50.4627 212 -51.2653 213 -50.7331 214 -50.6810 215 -50.8974
216 -50.6789 217 -36.2710 218 -37.0315 219 -36.5808 220 -35.9026
221 -37.9723 222 -35.3704 223 -37.4109 224 -36.3670 225 -34.3791
226 -35.1874 227 -35.1323 228 -35.5097 229 -35.8444 230 -36.4349
231 -35.3988 232 -35.7811 233 -35.3488 234 -37.6822
E-fermi : 0.7525 XC(G=0): -8.4823 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.8715 2.00000
2 -19.3031 2.00000
3 -19.2404 2.00000
4 -19.1402 2.00000
5 -19.0968 2.00000
6 -19.0567 2.00000
7 -19.0350 2.00000
8 -19.0006 2.00000
9 -18.9938 2.00000
10 -18.9181 2.00000
11 -18.8921 2.00000
12 -18.8418 2.00000
13 -18.8367 2.00000
14 -18.8216 2.00000
15 -18.7808 2.00000
16 -18.7681 2.00000
17 -18.7305 2.00000
18 -18.7040 2.00000
19 -18.6434 2.00000
20 -18.6384 2.00000
21 -18.6164 2.00000
22 -18.5960 2.00000
23 -18.5606 2.00000
24 -18.5397 2.00000
25 -18.5003 2.00000
26 -18.4714 2.00000
27 -18.4327 2.00000
28 -18.3981 2.00000
29 -18.3894 2.00000
30 -18.3703 2.00000
31 -18.3248 2.00000
32 -18.3160 2.00000
33 -18.2683 2.00000
34 -18.2680 2.00000
35 -18.2398 2.00000
36 -18.2032 2.00000
37 -18.1561 2.00000
38 -18.1236 2.00000
39 -18.1072 2.00000
40 -18.1023 2.00000
41 -18.0681 2.00000
42 -18.0437 2.00000
43 -18.0217 2.00000
44 -18.0081 2.00000
45 -17.9757 2.00000
46 -17.9452 2.00000
47 -17.9309 2.00000
48 -17.8860 2.00000
49 -17.8241 2.00000
50 -17.8043 2.00000
51 -17.7857 2.00000
52 -17.7693 2.00000
53 -17.7537 2.00000
54 -17.7400 2.00000
55 -17.7275 2.00000
56 -17.7002 2.00000
57 -17.6701 2.00000
58 -17.6451 2.00000
59 -17.6225 2.00000
60 -17.6035 2.00000
61 -17.5883 2.00000
62 -17.5752 2.00000
63 -17.5594 2.00000
64 -17.5289 2.00000
65 -17.4895 2.00000
66 -17.4829 2.00000
67 -17.4682 2.00000
68 -17.4459 2.00000
69 -17.4345 2.00000
70 -17.4183 2.00000
71 -17.4107 2.00000
72 -17.3941 2.00000
73 -17.3762 2.00000
74 -17.3505 2.00000
75 -17.3341 2.00000
76 -17.3128 2.00000
77 -17.2979 2.00000
78 -17.2781 2.00000
79 -17.2669 2.00000
80 -17.2479 2.00000
81 -17.2354 2.00000
82 -17.2262 2.00000
83 -17.2144 2.00000
84 -17.1996 2.00000
85 -17.1854 2.00000
86 -17.1619 2.00000
87 -17.1545 2.00000
88 -17.1369 2.00000
89 -17.1250 2.00000
90 -17.1100 2.00000
91 -17.1051 2.00000
92 -17.0993 2.00000
93 -17.0709 2.00000
94 -17.0656 2.00000
95 -17.0579 2.00000
96 -17.0366 2.00000
97 -17.0337 2.00000
98 -17.0155 2.00000
99 -16.9986 2.00000
100 -16.9868 2.00000
101 -16.9843 2.00000
102 -16.9649 2.00000
103 -16.9511 2.00000
104 -16.9321 2.00000
105 -16.9106 2.00000
106 -16.8914 2.00000
107 -16.8671 2.00000
108 -16.8489 2.00000
109 -16.8406 2.00000
110 -16.8168 2.00000
111 -16.7745 2.00000
112 -16.7574 2.00000
113 -16.7522 2.00000
114 -16.7148 2.00000
115 -16.7009 2.00000
116 -16.6949 2.00000
117 -16.6741 2.00000
118 -16.6541 2.00000
119 -16.6242 2.00000
120 -16.6032 2.00000
121 -16.5832 2.00000
122 -16.5569 2.00000
123 -16.5535 2.00000
124 -16.4744 2.00000
125 -16.4724 2.00000
126 -16.4474 2.00000
127 -16.4313 2.00000
128 -16.3474 2.00000
129 -16.2807 2.00000
130 -16.2752 2.00000
131 -16.1931 2.00000
132 -15.9907 2.00000
133 -15.9020 2.00000
134 -15.8926 2.00000
135 -15.8249 2.00000
136 -11.4559 2.00000
137 -11.0072 2.00000
138 -10.6815 2.00000
139 -10.5893 2.00000
140 -10.5286 2.00000
141 -10.4736 2.00000
142 -10.3094 2.00000
143 -10.2992 2.00000
144 -10.2485 2.00000
145 -9.2515 2.00000
146 -9.0088 2.00000
147 -8.8531 2.00000
148 -8.7441 2.00000
149 -8.7228 2.00000
150 -8.6683 2.00000
151 -8.5419 2.00000
152 -8.5181 2.00000
153 -8.4471 2.00000
154 -8.4124 2.00000
155 -8.3498 2.00000
156 -8.2842 2.00000
157 -8.2608 2.00000
158 -8.2527 2.00000
159 -8.1678 2.00000
160 -8.1072 2.00000
161 -8.0725 2.00000
162 -8.0301 2.00000
163 -7.9548 2.00000
164 -7.9047 2.00000
165 -7.8860 2.00000
166 -7.8241 2.00000
167 -7.7421 2.00000
168 -7.7262 2.00000
169 -7.7218 2.00000
170 -7.6573 2.00000
171 -7.5793 2.00000
172 -7.4800 2.00000
173 -7.4713 2.00000
174 -7.4135 2.00000
175 -7.3271 2.00000
176 -7.2774 2.00000
177 -7.2562 2.00000
178 -7.1990 2.00000
179 -7.1709 2.00000
180 -7.1026 2.00000
181 -7.0555 2.00000
182 -6.9667 2.00000
183 -6.8671 2.00000
184 -6.8293 2.00000
185 -6.7729 2.00000
186 -6.7156 2.00000
187 -6.6641 2.00000
188 -6.6147 2.00000
189 -6.5576 2.00000
190 -6.5529 2.00000
191 -6.4927 2.00000
192 -6.4625 2.00000
193 -6.3929 2.00000
194 -6.3590 2.00000
195 -6.3357 2.00000
196 -6.2865 2.00000
197 -6.2569 2.00000
198 -6.1973 2.00000
199 -6.1501 2.00000
200 -6.1294 2.00000
201 -6.1068 2.00000
202 -6.0929 2.00000
203 -6.0539 2.00000
204 -6.0200 2.00000
205 -5.9790 2.00000
206 -5.9393 2.00000
207 -5.9287 2.00000
208 -5.8756 2.00000
209 -5.8124 2.00000
210 -5.7928 2.00000
211 -5.7598 2.00000
212 -5.7564 2.00000
213 -5.7230 2.00000
214 -5.6681 2.00000
215 -5.6338 2.00000
216 -5.6024 2.00000
217 -5.5547 2.00000
218 -5.5402 2.00000
219 -5.5048 2.00000
220 -5.4764 2.00000
221 -5.4514 2.00000
222 -5.4403 2.00000
223 -5.4191 2.00000
224 -5.4068 2.00000
225 -5.3605 2.00000
226 -5.3404 2.00000
227 -5.3357 2.00000
228 -5.3144 2.00000
229 -5.2902 2.00000
230 -5.2476 2.00000
231 -5.2360 2.00000
232 -5.2013 2.00000
233 -5.1767 2.00000
234 -5.1582 2.00000
235 -5.1423 2.00000
236 -5.1204 2.00000
237 -5.0999 2.00000
238 -5.0842 2.00000
239 -5.0732 2.00000
240 -5.0518 2.00000
241 -5.0435 2.00000
242 -5.0193 2.00000
243 -4.9980 2.00000
244 -4.9811 2.00000
245 -4.9697 2.00000
246 -4.9576 2.00000
247 -4.9407 2.00000
248 -4.9269 2.00000
249 -4.9072 2.00000
250 -4.8918 2.00000
251 -4.8813 2.00000
252 -4.8615 2.00000
253 -4.8411 2.00000
254 -4.8185 2.00000
255 -4.8107 2.00000
256 -4.7782 2.00000
257 -4.7716 2.00000
258 -4.7616 2.00000
259 -4.7356 2.00000
260 -4.6951 2.00000
261 -4.6697 2.00000
262 -4.6503 2.00000
263 -4.6459 2.00000
264 -4.6293 2.00000
265 -4.6101 2.00000
266 -4.5886 2.00000
267 -4.5549 2.00000
268 -4.5509 2.00000
269 -4.5396 2.00000
270 -4.5150 2.00000
271 -4.4779 2.00000
272 -4.4534 2.00000
273 -4.3926 2.00000
274 -4.3724 2.00000
275 -4.3374 2.00000
276 -4.2721 2.00000
277 -4.1510 2.00000
278 -4.0613 2.00000
279 -4.0581 2.00000
280 -4.0119 2.00000
281 -3.9136 2.00000
282 -3.8428 2.00000
283 -3.7217 2.00000
284 -3.6647 2.00000
285 -3.6610 2.00000
286 -3.6144 2.00000
287 -3.5863 2.00000
288 -3.5565 2.00000
289 -3.5381 2.00000
290 -3.4575 2.00000
291 -3.4406 2.00000
292 -3.3751 2.00000
293 -3.3180 2.00000
294 -3.2849 2.00000
295 -3.2725 2.00000
296 -3.2557 2.00000
297 -3.2280 2.00000
298 -3.2117 2.00000
299 -3.1925 2.00000
300 -3.1484 2.00000
301 -3.1436 2.00000
302 -3.0951 2.00000
303 -3.0697 2.00000
304 -3.0619 2.00000
305 -3.0431 2.00000
306 -3.0224 2.00000
307 -3.0004 2.00000
308 -2.9964 2.00000
309 -2.9808 2.00000
310 -2.9614 2.00000
311 -2.9406 2.00000
312 -2.9337 2.00000
313 -2.9275 2.00000
314 -2.9153 2.00000
315 -2.9047 2.00000
316 -2.8949 2.00000
317 -2.8756 2.00000
318 -2.8398 2.00000
319 -2.8338 2.00000
320 -2.8193 2.00000
321 -2.8077 2.00000
322 -2.7835 2.00000
323 -2.7815 2.00000
324 -2.7787 2.00000
325 -2.7651 2.00000
326 -2.7457 2.00000
327 -2.7325 2.00000
328 -2.7203 2.00000
329 -2.7056 2.00000
330 -2.6932 2.00000
331 -2.6785 2.00000
332 -2.6425 2.00000
333 -2.6251 2.00000
334 -2.6147 2.00000
335 -2.6073 2.00000
336 -2.5728 2.00000
337 -2.5719 2.00000
338 -2.5592 2.00000
339 -2.5488 2.00000
340 -2.5403 2.00000
341 -2.5354 2.00000
342 -2.5046 2.00000
343 -2.4986 2.00000
344 -2.4731 2.00000
345 -2.4580 2.00000
346 -2.4545 2.00000
347 -2.4288 2.00000
348 -2.4230 2.00000
349 -2.4184 2.00000
350 -2.3916 2.00000
351 -2.3800 2.00000
352 -2.3576 2.00000
353 -2.3501 2.00000
354 -2.3472 2.00000
355 -2.3288 2.00000
356 -2.3207 2.00000
357 -2.3097 2.00000
358 -2.2970 2.00000
359 -2.2822 2.00000
360 -2.2796 2.00000
361 -2.2594 2.00000
362 -2.2445 2.00000
363 -2.2301 2.00000
364 -2.2261 2.00000
365 -2.2129 2.00000
366 -2.2015 2.00000
367 -2.1761 2.00000
368 -2.1716 2.00000
369 -2.1648 2.00000
370 -2.1431 2.00000
371 -2.1242 2.00000
372 -2.1162 2.00000
373 -2.1041 2.00000
374 -2.0926 2.00000
375 -2.0814 2.00000
376 -2.0622 2.00000
377 -2.0537 2.00000
378 -2.0393 2.00000
379 -2.0187 2.00000
380 -2.0137 2.00000
381 -2.0005 2.00000
382 -1.9812 2.00000
383 -1.9685 2.00000
384 -1.9627 2.00000
385 -1.9430 2.00000
386 -1.9353 2.00000
387 -1.9158 2.00000
388 -1.9135 2.00000
389 -1.8921 2.00000
390 -1.8835 2.00000
391 -1.8636 2.00000
392 -1.8576 2.00000
393 -1.8366 2.00000
394 -1.8326 2.00000
395 -1.8112 2.00000
396 -1.7967 2.00000
397 -1.7961 2.00000
398 -1.7754 2.00000
399 -1.7726 2.00000
400 -1.7581 2.00000
401 -1.7477 2.00000
402 -1.7384 2.00000
403 -1.7265 2.00000
404 -1.7095 2.00000
405 -1.6948 2.00000
406 -1.6856 2.00000
407 -1.6812 2.00000
408 -1.6687 2.00000
409 -1.6593 2.00000
410 -1.6470 2.00000
411 -1.6420 2.00000
412 -1.6186 2.00000
413 -1.6137 2.00000
414 -1.6063 2.00000
415 -1.6043 2.00000
416 -1.5834 2.00000
417 -1.5658 2.00000
418 -1.5597 2.00000
419 -1.5366 2.00000
420 -1.5284 2.00000
421 -1.5150 2.00000
422 -1.5027 2.00000
423 -1.4912 2.00000
424 -1.4854 2.00000
425 -1.4666 2.00000
426 -1.4648 2.00000
427 -1.4492 2.00000
428 -1.4433 2.00000
429 -1.4274 2.00000
430 -1.4120 2.00000
431 -1.4066 2.00000
432 -1.3985 2.00000
433 -1.3761 2.00000
434 -1.3593 2.00000
435 -1.3561 2.00000
436 -1.3463 2.00000
437 -1.3294 2.00000
438 -1.3210 2.00000
439 -1.3137 2.00000
440 -1.2974 2.00000
441 -1.2877 2.00000
442 -1.2774 2.00000
443 -1.2550 2.00000
444 -1.2501 2.00000
445 -1.2437 2.00000
446 -1.2349 2.00000
447 -1.2098 2.00000
448 -1.2023 2.00000
449 -1.1962 2.00000
450 -1.1842 2.00000
451 -1.1661 2.00000
452 -1.1604 2.00000
453 -1.1448 2.00000
454 -1.1347 2.00000
455 -1.1173 2.00000
456 -1.1034 2.00000
457 -1.0905 2.00000
458 -1.0859 2.00000
459 -1.0760 2.00000
460 -1.0702 2.00000
461 -1.0539 2.00000
462 -1.0395 2.00000
463 -1.0359 2.00000
464 -1.0223 2.00000
465 -1.0081 2.00000
466 -0.9940 2.00000
467 -0.9866 2.00000
468 -0.9768 2.00000
469 -0.9655 2.00000
470 -0.9535 2.00000
471 -0.9411 2.00000
472 -0.9162 2.00000
473 -0.9030 2.00000
474 -0.8999 2.00000
475 -0.8940 2.00000
476 -0.8828 2.00000
477 -0.8641 2.00000
478 -0.8486 2.00000
479 -0.8238 2.00000
480 -0.8214 2.00000
481 -0.8092 2.00000
482 -0.7971 2.00000
483 -0.7892 2.00000
484 -0.7735 2.00000
485 -0.7688 2.00000
486 -0.7487 2.00000
487 -0.7388 2.00000
488 -0.7244 2.00000
489 -0.7174 2.00000
490 -0.7025 2.00000
491 -0.7022 2.00000
492 -0.6739 2.00000
493 -0.6674 2.00000
494 -0.6611 2.00000
495 -0.6380 2.00000
496 -0.6347 2.00000
497 -0.6222 2.00000
498 -0.6120 2.00000
499 -0.6084 2.00000
500 -0.6050 2.00000
501 -0.6000 2.00000
502 -0.5778 2.00000
503 -0.5536 2.00000
504 -0.5404 2.00000
505 -0.5286 2.00000
506 -0.5187 2.00000
507 -0.5052 2.00000
508 -0.4961 2.00000
509 -0.4901 2.00000
510 -0.4656 2.00000
511 -0.4536 2.00000
512 -0.4460 2.00000
513 -0.4366 2.00000
514 -0.4210 2.00000
515 -0.4145 2.00000
516 -0.4044 2.00000
517 -0.3934 2.00000
518 -0.3851 2.00000
519 -0.3617 2.00000
520 -0.3455 2.00000
521 -0.3425 2.00000
522 -0.3349 2.00000
523 -0.3173 2.00000
524 -0.3035 2.00000
525 -0.2814 2.00000
526 -0.2783 2.00000
527 -0.2756 2.00000
528 -0.2523 2.00000
529 -0.2484 2.00000
530 -0.2312 2.00000
531 -0.2247 2.00000
532 -0.2129 2.00000
533 -0.2057 2.00000
534 -0.1852 2.00000
535 -0.1643 2.00000
536 -0.1594 2.00000
537 -0.1484 2.00000
538 -0.1275 2.00000
539 -0.1241 2.00000
540 -0.1050 2.00000
541 -0.0930 2.00000
542 -0.0663 2.00000
543 -0.0495 2.00000
544 -0.0252 2.00000
545 -0.0082 2.00000
546 0.0163 2.00000
547 0.0414 2.00001
548 0.0644 2.00001
549 0.0751 2.00002
550 0.0870 2.00003
551 0.1028 2.00004
552 0.1332 2.00011
553 0.1412 2.00014
554 0.1513 2.00018
555 0.1636 2.00025
556 0.1725 2.00032
557 0.1866 2.00047
558 0.2007 2.00067
559 0.2235 2.00118
560 0.2676 2.00323
561 0.2820 2.00437
562 0.3001 2.00627
563 0.3224 2.00954
564 0.3292 2.01079
565 0.3721 2.02166
566 0.4185 2.03974
567 0.4537 2.05584
568 0.4934 2.06953
569 0.5185 2.06992
570 0.5437 2.05821
571 0.5566 2.04574
572 0.5866 1.99433
573 0.5918 1.98181
574 0.5973 1.96722
575 0.6308 1.84735
576 0.6387 1.81101
577 4.9885 -0.00000
578 5.5260 -0.00000
579 5.6228 -0.00000
580 5.8034 -0.00000
581 5.8918 -0.00000
582 5.9585 -0.00000
583 6.0923 0.00000
584 6.2321 0.00000
585 6.3349 0.00000
586 6.4194 0.00000
587 6.4354 0.00000
588 6.4701 0.00000
589 6.6233 0.00000
590 6.6278 0.00000
591 6.7769 0.00000
592 6.8110 0.00000
593 6.8545 0.00000
594 6.8727 0.00000
595 6.9653 0.00000
596 7.0410 0.00000
597 7.0940 0.00000
598 7.1672 0.00000
599 7.2011 0.00000
600 7.2645 0.00000
601 7.3389 0.00000
602 7.3921 0.00000
603 7.4337 0.00000
604 7.4436 0.00000
605 7.5039 0.00000
606 7.5429 0.00000
607 7.5688 0.00000
608 7.6220 0.00000
609 7.6645 0.00000
610 7.6696 0.00000
611 7.7282 0.00000
612 7.7527 0.00000
613 7.7770 0.00000
614 7.8295 0.00000
615 7.8618 0.00000
616 7.8832 0.00000
617 7.9403 0.00000
618 7.9732 0.00000
619 7.9920 0.00000
620 8.0029 0.00000
621 8.0354 0.00000
622 8.0428 0.00000
623 8.0684 0.00000
624 8.1169 0.00000
625 8.1342 0.00000
626 8.1550 0.00000
627 8.1766 0.00000
628 8.1989 0.00000
629 8.2317 0.00000
630 8.2827 0.00000
631 8.2970 0.00000
632 8.3462 0.00000
633 8.3632 0.00000
634 8.3878 0.00000
635 8.4055 0.00000
636 8.4330 0.00000
637 8.4377 0.00000
638 8.4768 0.00000
639 8.4830 0.00000
640 8.5064 0.00000
641 8.5267 0.00000
642 8.5478 0.00000
643 8.5519 0.00000
644 8.5926 0.00000
645 8.6373 0.00000
646 8.6616 0.00000
647 8.6684 0.00000
648 8.7013 0.00000
649 8.7313 0.00000
650 8.7486 0.00000
651 8.7696 0.00000
652 8.8004 0.00000
653 8.8058 0.00000
654 8.8221 0.00000
655 8.8574 0.00000
656 8.8923 0.00000
657 8.9068 0.00000
658 8.9202 0.00000
659 8.9566 0.00000
660 8.9678 0.00000
661 8.9837 0.00000
662 9.0129 0.00000
663 9.0456 0.00000
664 9.0647 0.00000
665 9.0842 0.00000
666 9.1050 0.00000
667 9.1195 0.00000
668 9.1467 0.00000
669 9.1535 0.00000
670 9.1728 0.00000
671 9.1840 0.00000
672 9.2003 0.00000
673 9.2133 0.00000
674 9.2484 0.00000
675 9.2983 0.00000
676 9.3056 0.00000
677 9.3142 0.00000
678 9.3414 0.00000
679 9.3471 0.00000
680 9.3712 0.00000
681 9.3813 0.00000
682 9.3989 0.00000
683 9.4080 0.00000
684 9.4246 0.00000
685 9.4407 0.00000
686 9.4545 0.00000
687 9.4722 0.00000
688 9.4870 0.00000
689 9.5113 0.00000
690 9.5271 0.00000
691 9.5546 0.00000
692 9.5801 0.00000
693 9.6194 0.00000
694 9.6384 0.00000
695 9.6517 0.00000
696 9.6716 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.914 26.393 0.012 -0.001 0.005 0.022 -0.001 0.010
26.393 36.832 0.016 -0.001 0.007 0.030 -0.002 0.014
0.012 0.016 4.238 0.000 0.002 7.901 0.001 0.003
-0.001 -0.001 0.000 4.242 0.003 0.001 7.910 0.006
0.005 0.007 0.002 0.003 4.238 0.003 0.006 7.902
0.022 0.030 7.901 0.001 0.003 14.742 0.001 0.006
-0.001 -0.002 0.001 7.910 0.006 0.001 14.757 0.010
0.010 0.014 0.003 0.006 7.902 0.006 0.010 14.744
total augmentation occupancy for first ion, spin component: 1
13.741 -7.315 -1.007 -0.903 -1.570 0.414 0.360 0.627
-7.315 4.023 0.568 0.531 0.896 -0.234 -0.212 -0.358
-1.007 0.568 6.075 0.258 0.396 -2.007 -0.102 -0.153
-0.903 0.531 0.258 7.054 0.693 -0.102 -2.380 -0.265
-1.570 0.896 0.396 0.693 5.627 -0.153 -0.264 -1.835
0.414 -0.234 -2.007 -0.102 -0.153 0.682 0.040 0.060
0.360 -0.212 -0.102 -2.380 -0.264 0.040 0.825 0.102
0.627 -0.358 -0.153 -0.265 -1.835 0.060 0.102 0.618
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -14018.65644-13726.49544-11204.10314 125.40301 436.72666 282.87291
Hartree 9134.53131 9313.39165 10113.02944 15.81484 216.36280 128.42281
E(xc) -5291.26560 -5290.56053 -5290.90926 0.39971 0.33954 0.07734
Local -11883.12851-12339.01386-15493.66852 -124.26485 -630.95631 -394.20278
n-local -1176.91992 -1191.92101 -1099.21337 3.49590 5.39827 5.70789
augment 583.11833 584.98695 574.19391 -1.34585 -1.48255 -1.08706
Kinetic 21095.61917 21100.97091 20939.69659 -31.36609 -36.13597 -25.30845
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -128.0556690 -119.9953378 -32.3283461 -11.8633418 -9.7475616 -3.5173359
in kB -64.2342313 -60.1910743 -16.2162790 -5.9507919 -4.8894917 -1.7643371
external PRESSURE = -46.8805282 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.292E+02 -.517E+02 -.985E+00 0.236E+02 0.463E+02 -.124E+01 0.850E+01 0.570E+01 0.447E+01 0.131E-02 0.979E-03 0.809E-03
-.212E+02 0.115E+02 -.129E+02 0.164E+02 -.593E+01 0.119E+02 0.404E+01 -.485E+01 0.194E+01 0.124E-02 0.222E-02 -.173E-02
0.493E+02 -.381E+02 0.180E+01 -.442E+02 0.318E+02 -.202E+01 -.495E+01 0.610E+01 0.292E+01 0.237E-02 0.766E-03 0.172E-02
0.216E+02 0.321E+02 -.238E+02 -.212E+02 -.269E+02 0.229E+02 -.365E+00 -.723E+01 0.557E+01 0.215E-02 0.204E-02 0.159E-02
0.306E+02 -.485E+02 0.454E+02 -.327E+02 0.405E+02 -.468E+02 0.183E+01 0.838E+01 0.974E+00 0.162E-02 0.165E-02 -.224E-05
-.207E+02 -.231E+02 0.445E+02 0.109E+02 0.314E+02 -.476E+02 0.899E+01 -.666E+01 0.307E+01 -.588E-03 0.135E-02 0.174E-03
0.485E+02 0.614E+01 0.314E+01 -.420E+02 -.751E+01 -.358E+01 -.755E+01 0.192E+01 0.246E+01 0.852E-03 0.133E-02 -.808E-03
-.567E+01 0.690E+02 -.355E+02 0.300E+01 -.691E+02 0.355E+02 0.323E+01 0.517E+00 0.121E+01 0.250E-03 0.564E-03 0.346E-03
-.402E+02 -.504E+01 0.775E+01 0.341E+02 0.221E+01 -.782E+01 0.514E+01 0.246E+01 -.325E+01 0.214E-02 -.319E-04 0.166E-02
0.499E+02 0.321E+02 -.548E+02 -.503E+02 -.272E+02 0.570E+02 -.184E+00 -.585E+01 -.220E+01 0.230E-02 0.541E-03 -.148E-02
0.536E+02 -.619E+01 -.702E+00 -.467E+02 0.682E+01 -.585E+00 -.578E+01 -.281E+00 0.317E+01 0.259E-02 -.294E-03 0.129E-02
0.350E+00 0.340E+02 -.948E+01 -.176E+01 -.308E+02 0.878E+01 0.253E+01 -.365E+01 0.130E+01 0.368E-02 -.106E-02 0.851E-03
-.859E+02 0.256E+02 0.311E+02 0.855E+02 -.241E+02 -.326E+02 -.574E+00 -.425E+01 0.272E+00 0.151E-02 -.463E-03 -.261E-02
0.892E+00 0.591E+02 -.482E+01 -.197E+00 -.550E+02 0.372E+01 0.382E-01 -.794E+01 -.160E+00 0.242E-02 0.252E-03 0.109E-02
0.705E+01 -.120E+02 0.999E+01 -.500E+01 0.950E+01 -.101E+02 0.247E+01 0.476E+01 -.294E+01 0.154E-02 -.130E-02 -.239E-02
0.262E+02 0.342E+02 -.624E+00 -.237E+02 -.312E+02 0.790E+00 -.191E+01 -.451E+01 0.126E+01 0.180E-02 -.711E-03 -.204E-03
-.486E+02 -.966E+01 0.279E+02 0.506E+02 0.882E+01 -.292E+02 -.378E+00 -.867E+00 0.189E+01 0.122E-02 -.218E-02 0.995E-03
0.670E+01 0.307E+02 -.454E+02 -.127E+02 -.233E+02 0.477E+02 0.569E+01 -.595E+01 -.236E+01 0.125E-02 -.206E-02 -.125E-02
0.201E+02 -.256E+02 -.939E+01 -.187E+02 0.234E+02 0.916E+01 -.164E+01 0.386E+01 0.207E+01 0.755E-03 0.472E-03 0.115E-02
0.626E+02 0.181E+02 -.857E+01 -.556E+02 -.166E+02 0.694E+01 -.627E+01 -.180E+01 -.123E+01 0.178E-02 -.206E-02 0.425E-03
-.605E+02 -.164E+02 0.659E+02 0.630E+02 0.148E+02 -.612E+02 -.167E+01 0.245E+01 -.840E+01 0.173E-02 -.962E-03 -.202E-02
0.249E+02 0.342E+02 -.503E+02 -.300E+02 -.256E+02 0.504E+02 0.524E+01 -.761E+01 -.236E+01 0.154E-02 -.200E-02 0.949E-03
-.130E+02 -.501E+02 0.122E+02 0.980E+01 0.462E+02 -.102E+02 0.680E+01 0.596E+01 -.379E+01 0.495E-03 -.527E-03 -.270E-03
0.610E+02 0.742E+01 0.166E+02 -.536E+02 -.629E+01 -.143E+02 -.890E+01 -.410E+01 -.120E+02 0.723E-04 -.442E-03 -.350E-03
-.483E+02 -.512E+02 -.628E+01 0.420E+02 0.455E+02 0.310E+01 0.974E+01 0.572E+01 0.763E+01 -.341E-03 0.258E-02 0.207E-02
-.511E+02 0.145E+02 0.206E+01 0.451E+02 -.104E+02 -.143E+01 0.572E+01 -.412E+01 0.101E+01 -.147E-02 0.145E-02 -.867E-04
0.369E+02 -.377E+02 -.367E+01 -.313E+02 0.307E+02 0.170E+01 -.634E+01 0.774E+01 0.511E+01 0.611E-03 0.267E-02 0.243E-02
0.230E+02 0.399E+02 -.677E+01 -.200E+02 -.338E+02 0.655E+01 -.433E+01 -.682E+01 0.432E+01 -.249E-02 0.317E-02 0.178E-02
-.140E+02 -.483E+02 -.195E+02 0.123E+02 0.432E+02 0.185E+02 0.296E+01 0.531E+01 0.440E+01 0.444E-03 0.138E-02 -.114E-02
-.300E+02 -.292E+02 0.557E+02 0.216E+02 0.337E+02 -.587E+02 0.823E+01 -.396E+01 0.270E+01 -.444E-03 0.107E-03 -.147E-03
0.454E+02 -.642E+01 0.294E+00 -.402E+02 0.339E+01 0.475E+00 -.490E+01 0.201E+01 0.534E+00 0.438E-03 0.217E-02 -.255E-02
0.136E+02 0.801E+02 -.483E+02 -.127E+02 -.800E+02 0.467E+02 -.194E+01 0.483E+00 0.443E+01 -.118E-02 0.120E-02 -.334E-03
-.600E+02 -.126E+02 0.710E+01 0.527E+02 0.107E+02 -.572E+01 0.831E+01 0.384E+01 -.682E+01 -.417E-03 0.113E-02 0.231E-02
0.867E+01 0.399E+02 0.256E+01 -.669E+01 -.365E+02 -.294E+01 -.264E+01 -.516E+01 -.964E+00 -.195E-02 0.666E-03 -.133E-02
-.220E+02 -.778E+01 -.361E+02 0.256E+02 0.351E+01 0.393E+02 -.311E+01 0.408E+01 -.452E+01 0.710E-03 -.192E-02 0.185E-02
0.623E+02 0.518E+01 0.334E+02 -.640E+02 -.661E+01 -.338E+02 0.105E+01 0.121E+01 0.554E+00 -.201E-02 -.146E-02 0.335E-03
-.311E+02 0.109E+01 0.169E+01 0.269E+02 -.328E+01 -.194E+01 0.393E+01 0.195E+01 -.199E+01 -.166E-03 0.104E-03 -.326E-02
-.379E+02 0.530E+02 0.873E+01 0.340E+02 -.491E+02 -.566E+01 0.628E+01 -.872E+01 -.573E+01 -.174E-02 0.198E-02 0.714E-03
0.184E+02 -.240E+02 -.565E+00 -.159E+02 0.210E+02 -.247E-01 -.887E+00 0.376E+01 0.569E+00 0.125E-02 -.155E-02 -.237E-02
0.200E+02 0.465E+02 0.789E+01 -.172E+02 -.416E+02 -.656E+01 -.333E+01 -.720E+01 -.208E+01 -.102E-02 -.940E-03 0.181E-03
-.193E+02 -.409E+02 -.764E+01 0.171E+02 0.350E+02 0.656E+01 0.509E+01 0.521E+01 0.513E+01 0.410E-03 -.382E-02 0.211E-02
-.273E+02 0.183E+02 -.127E+01 0.224E+02 -.168E+02 0.216E+00 0.409E+01 -.135E+01 0.160E+01 -.211E-02 -.295E-02 -.122E-02
0.741E+01 -.127E+02 -.134E+01 -.784E+01 0.128E+02 0.175E+01 -.168E+01 0.106E+01 -.820E-01 -.629E-03 -.113E-03 0.120E-02
0.359E+02 0.129E+02 -.109E+02 -.312E+02 -.108E+02 0.983E+01 -.219E+01 -.119E+01 -.699E+00 -.430E-04 -.178E-02 0.127E-02
-.671E+01 -.300E+02 0.199E+00 0.578E+01 0.264E+02 -.720E+00 0.160E+01 0.388E+01 0.138E+01 0.196E-04 -.255E-02 -.216E-02
-.311E+02 0.256E+02 -.124E+01 0.283E+02 -.217E+02 0.182E+01 0.344E+01 -.350E+01 -.836E+00 -.136E-02 -.197E-02 0.860E-03
-.136E+02 -.437E+02 -.256E+01 0.826E+01 0.410E+02 0.279E+01 0.450E+01 0.545E+01 -.170E+01 0.114E-02 0.642E-03 -.196E-02
0.172E+02 -.333E+01 -.238E+01 -.139E+02 0.462E+01 0.264E+01 -.756E+00 -.138E+01 -.184E+01 0.493E-03 -.621E-03 -.103E-02
-.369E+02 -.326E+02 0.434E+01 0.333E+02 0.305E+02 -.587E+01 0.842E+01 0.126E+01 0.332E+01 0.518E-03 0.111E-02 0.284E-04
-.779E+02 -.294E+00 -.360E+02 0.784E+02 0.108E+01 0.354E+02 -.176E+01 0.358E+00 0.250E+01 -.842E-03 0.103E-02 -.395E-03
0.267E+02 -.385E+02 0.881E+01 -.224E+02 0.327E+02 -.872E+01 -.307E+01 0.457E+01 -.459E+00 -.226E-02 0.115E-02 0.166E-02
-.164E+02 0.427E+02 -.183E+01 0.156E+02 -.367E+02 0.334E+01 0.141E+01 -.791E+01 0.146E+01 -.531E-03 0.146E-02 0.106E-02
-.263E+02 -.469E+02 -.683E+01 0.251E+02 0.413E+02 0.669E+01 0.365E+01 0.663E+01 -.744E+00 -.138E-02 0.148E-02 -.328E-03
-.220E+02 -.607E+02 0.454E+02 0.137E+02 0.629E+02 -.470E+02 0.735E+01 -.137E+01 0.379E+01 -.573E-03 0.629E-03 0.177E-03
0.299E+02 0.122E+02 -.560E+00 -.246E+02 -.141E+02 0.184E+01 -.536E+01 -.452E+00 0.537E+00 -.183E-03 0.170E-02 -.237E-02
-.131E+01 0.814E+02 -.346E+02 0.192E+01 -.819E+02 0.341E+02 -.147E+01 0.165E+01 0.215E+01 -.468E-05 0.201E-03 -.288E-03
-.423E+02 -.373E+01 0.354E+01 0.368E+02 0.199E+01 -.370E+01 0.417E+01 0.248E+01 -.457E+01 -.260E-02 0.524E-03 0.654E-03
-.132E+02 0.497E+02 -.186E+01 0.145E+02 -.460E+02 0.156E+01 0.616E+00 -.744E+01 0.626E+00 0.613E-03 0.447E-04 0.587E-03
0.224E+02 -.136E+02 0.331E+01 -.198E+02 0.127E+02 -.445E+01 -.320E+01 0.224E+01 0.153E+01 -.372E-02 -.878E-03 0.161E-02
0.595E+01 0.565E+02 0.506E+01 -.453E+01 -.506E+02 -.528E+01 -.339E+01 -.774E+01 0.324E+01 -.102E-02 -.289E-03 0.136E-02
-.547E+02 0.155E+01 -.412E+00 0.487E+02 -.281E+01 0.358E-01 0.626E+01 0.106E+01 -.302E+01 -.244E-02 -.157E-03 -.219E-02
-.178E+02 0.331E+02 -.228E+01 0.169E+02 -.324E+02 0.257E+01 0.752E+00 -.534E+01 -.733E+00 0.264E-03 -.114E-02 0.402E-03
0.253E+02 -.336E+02 -.139E+02 -.220E+02 0.297E+02 0.133E+02 -.355E+01 0.394E+01 -.375E+00 -.203E-02 -.146E-02 -.177E-02
0.227E+02 0.517E+02 -.709E+01 -.205E+02 -.459E+02 0.867E+01 -.503E+01 -.720E+01 0.155E+01 -.190E-02 -.549E-03 -.357E-03
-.576E+02 -.625E+01 0.342E+02 0.613E+02 0.671E+01 -.331E+02 -.185E+01 0.445E-01 0.386E+00 -.106E-02 -.151E-02 0.837E-03
-.439E+02 0.162E+02 0.284E+01 0.407E+02 -.140E+02 -.240E+01 0.466E+01 -.295E+01 0.248E+01 0.294E-03 -.150E-02 0.426E-04
-.741E+01 -.172E+02 0.396E+01 0.570E+01 0.157E+02 -.394E+01 0.159E+01 0.820E+00 -.108E+01 -.124E-02 -.990E-03 0.458E-03
0.324E+02 0.131E+02 -.147E+01 -.279E+02 -.905E+01 0.975E+00 -.315E+01 -.269E+01 0.223E-01 0.128E-03 -.109E-02 0.426E-03
-.202E+02 -.369E+02 -.896E+01 0.186E+02 0.339E+02 0.802E+01 0.342E+01 0.614E+01 0.246E+01 -.131E-02 -.562E-03 -.680E-03
0.119E+02 0.122E+02 -.595E+02 -.168E+02 -.604E+01 0.606E+02 0.509E+01 -.651E+01 0.325E+01 -.480E-03 0.997E-04 0.114E-02
0.952E+01 -.612E+02 -.749E+01 -.897E+01 0.552E+02 0.695E+01 -.216E+01 0.741E+01 -.176E+01 -.152E-02 -.131E-03 -.128E-02
0.508E+02 0.184E+02 -.362E+01 -.454E+02 -.139E+02 0.357E+01 -.321E+01 -.444E+01 -.149E+01 -.297E-03 0.503E-03 -.138E-03
0.148E+02 -.572E+02 -.825E+02 -.166E+02 0.655E+02 0.986E+02 0.132E+01 -.945E+01 -.145E+02 0.847E-03 0.126E-02 0.101E-02
0.275E+02 0.190E+02 0.362E+02 -.336E+02 -.284E+02 -.503E+02 0.643E+01 0.101E+02 0.137E+02 0.187E-02 0.328E-02 -.904E-04
-.505E+01 -.363E+02 0.101E+03 0.128E+02 0.437E+02 -.117E+03 -.781E+01 -.894E+01 0.149E+02 0.119E-02 0.188E-03 0.130E-02
0.261E+02 0.140E+02 -.132E+03 -.240E+02 -.220E+02 0.148E+03 -.151E+01 0.107E+02 -.138E+02 0.271E-02 0.193E-02 0.827E-03
0.111E+02 -.812E+01 0.104E+03 -.136E+02 0.101E+02 -.123E+03 0.743E+01 -.273E+00 0.129E+02 0.307E-02 0.239E-02 0.246E-02
0.813E+02 0.170E+02 -.886E+02 -.102E+03 -.228E+02 0.102E+03 0.175E+02 0.674E+01 -.154E+02 0.260E-02 0.122E-02 0.263E-02
0.363E+01 -.697E+02 -.575E+02 0.977E+01 0.792E+02 0.694E+02 -.138E+02 -.991E+01 -.122E+02 0.332E-02 0.174E-02 -.158E-02
-.114E+02 -.795E+02 -.516E+02 0.172E+02 0.856E+02 0.687E+02 -.611E+01 -.743E+01 -.162E+02 0.142E-02 0.576E-03 0.240E-03
0.141E+02 0.336E+01 0.956E+02 -.117E+02 -.458E-01 -.111E+03 -.181E+01 -.636E+01 0.127E+02 0.829E-03 0.333E-02 0.962E-03
-.383E+01 0.867E+02 -.844E+02 0.936E+01 -.940E+02 0.981E+02 -.545E+01 0.872E+01 -.126E+02 0.118E-02 0.959E-03 -.173E-03
0.301E+02 0.449E+02 0.581E+02 -.347E+02 -.515E+02 -.695E+02 0.620E+01 0.717E+01 0.950E+01 0.863E-03 0.102E-02 -.547E-03
0.491E+02 0.764E+01 -.767E+02 -.616E+02 -.512E+01 0.914E+02 0.112E+02 -.183E+01 -.152E+02 0.998E-03 -.158E-03 -.138E-02
-.385E+02 -.114E+02 -.279E+02 0.482E+02 0.822E+01 0.452E+02 -.982E+01 0.311E+01 -.174E+02 0.375E-03 0.164E-02 0.343E-03
0.170E+02 -.189E+02 0.122E+03 -.158E+02 0.107E+02 -.139E+03 -.566E+01 0.742E+01 0.112E+02 0.400E-03 0.170E-02 0.653E-03
-.837E+01 0.787E+01 -.660E+02 0.124E+02 -.294E+01 0.815E+02 -.464E+01 -.709E+01 -.135E+02 0.334E-02 -.208E-04 0.212E-02
0.116E+02 0.559E+02 0.483E+02 -.880E+01 -.668E+02 -.639E+02 -.317E+01 0.124E+02 0.143E+02 0.304E-02 0.856E-04 0.403E-03
0.371E+02 -.271E+02 0.799E+02 -.440E+02 0.360E+02 -.978E+02 0.709E+01 -.989E+01 0.168E+02 0.279E-02 0.129E-04 0.236E-02
0.350E+02 0.126E+02 -.917E+02 -.452E+02 -.154E+02 0.101E+03 0.111E+02 0.312E+01 -.743E+01 0.283E-02 -.141E-02 -.342E-03
0.250E+02 -.459E+02 0.767E+02 -.376E+02 0.583E+02 -.899E+02 0.127E+02 -.124E+02 0.123E+02 0.250E-02 -.691E-03 0.248E-02
0.588E+02 0.607E+02 -.769E+02 -.740E+02 -.714E+02 0.881E+02 0.137E+02 0.107E+02 -.116E+02 0.412E-02 0.195E-04 0.297E-02
-.952E+02 0.875E+02 0.603E+02 0.108E+03 -.103E+03 -.698E+02 -.126E+02 0.159E+02 0.949E+01 0.259E-02 -.422E-03 -.141E-02
-.366E+02 -.618E+01 -.337E+02 0.410E+02 0.157E+02 0.437E+02 -.421E+01 -.881E+01 -.999E+01 0.161E-02 -.140E-02 -.228E-02
0.120E+02 0.536E+02 0.919E+02 -.103E+02 -.619E+02 -.111E+03 -.306E+01 0.113E+02 0.160E+02 0.319E-02 -.165E-02 -.310E-03
0.260E+02 -.145E+02 0.823E+02 -.376E+02 0.254E+02 -.101E+03 0.106E+02 -.968E+01 0.197E+02 0.180E-02 -.147E-02 -.406E-02
0.508E+02 0.320E+01 -.101E+03 -.603E+02 -.936E+01 0.115E+03 0.102E+02 0.760E+01 -.113E+02 0.325E-02 -.106E-02 0.125E-02
0.461E+02 -.322E+02 0.738E+02 -.566E+02 0.428E+02 -.859E+02 0.110E+02 -.103E+02 0.109E+02 0.328E-02 -.109E-02 -.245E-02
0.285E+02 0.579E+02 -.651E+02 -.375E+02 -.677E+02 0.756E+02 0.928E+01 0.931E+01 -.955E+01 0.247E-02 -.174E-02 -.196E-02
-.201E+01 -.199E+02 -.773E+02 0.104E+02 0.322E+02 0.890E+02 -.115E+02 -.115E+02 -.804E+01 0.300E-02 -.542E-03 0.229E-02
-.412E+02 0.682E+02 0.650E+02 0.565E+02 -.807E+02 -.762E+02 -.146E+02 0.134E+02 0.117E+02 0.245E-02 -.211E-02 0.548E-03
-.360E+02 -.524E+02 -.376E+02 0.487E+02 0.644E+02 0.501E+02 -.132E+02 -.110E+02 -.131E+02 0.269E-02 -.105E-02 0.294E-02
-.219E+02 0.476E+02 0.586E+02 0.314E+02 -.584E+02 -.763E+02 -.995E+01 0.117E+02 0.173E+02 0.130E-02 -.417E-02 0.917E-03
0.256E+02 -.129E+02 0.810E+02 -.303E+02 0.188E+02 -.934E+02 0.444E+01 -.677E+01 0.104E+02 0.379E-03 -.104E-02 0.180E-02
-.345E+01 -.103E+02 -.841E+02 0.909E+01 0.648E+01 0.945E+02 -.501E+01 0.621E+01 -.744E+01 0.116E-02 -.617E-03 -.240E-03
0.692E+02 -.324E+02 0.779E+02 -.844E+02 0.418E+02 -.927E+02 0.157E+02 -.995E+01 0.145E+02 0.159E-03 -.685E-03 0.217E-02
0.304E+02 0.372E+02 -.849E+02 -.401E+02 -.489E+02 0.975E+02 0.118E+02 0.119E+02 -.112E+02 0.209E-02 -.952E-03 0.118E-02
-.801E+02 0.341E+02 0.714E+02 0.936E+02 -.459E+02 -.810E+02 -.142E+02 0.125E+02 0.927E+01 0.224E-02 -.996E-03 -.211E-02
-.555E+02 0.474E+00 -.585E+02 0.647E+02 -.195E+01 0.788E+02 -.106E+02 -.377E+01 -.163E+02 0.238E-02 -.201E-03 -.361E-02
-.240E+02 0.463E+02 0.740E+02 0.351E+02 -.620E+02 -.953E+02 -.117E+02 0.161E+02 0.224E+02 0.159E-02 -.261E-02 -.340E-03
0.426E+02 -.255E+02 0.697E+02 -.544E+02 0.264E+02 -.777E+02 0.114E+02 -.543E+00 0.616E+01 0.206E-02 -.667E-03 -.190E-02
-.503E+02 -.575E+02 -.765E+02 0.690E+02 0.621E+02 0.898E+02 -.165E+02 0.443E+00 -.638E+01 -.131E-03 0.310E-02 0.110E-02
0.877E+02 -.499E+02 0.424E+02 -.113E+03 0.554E+02 -.514E+02 0.220E+02 -.662E+01 0.119E+02 -.278E-02 0.130E-02 -.361E-02
0.128E+02 0.309E+02 -.104E+03 -.185E+02 -.439E+02 0.118E+03 0.983E+01 0.124E+02 -.107E+02 -.124E-03 0.763E-03 -.110E-02
-.322E+02 0.580E+02 0.522E+02 0.414E+02 -.743E+02 -.629E+02 -.103E+02 0.163E+02 0.954E+01 -.506E-03 0.533E-03 0.195E-02
0.972E+01 -.759E+02 -.751E+02 -.163E+02 0.899E+02 0.901E+02 0.724E+01 -.138E+02 -.147E+02 -.316E-03 0.231E-02 0.277E-02
0.324E+02 0.887E+01 0.669E+02 -.457E+02 -.163E+02 -.787E+02 0.133E+02 0.990E+01 0.964E+01 -.183E-02 0.332E-02 0.952E-03
-.571E+02 -.234E+02 0.925E+02 0.732E+02 0.280E+02 -.107E+03 -.154E+02 -.809E+01 0.116E+02 -.181E-03 0.441E-02 0.224E-02
-.204E+02 0.459E+02 -.756E+02 0.267E+02 -.561E+02 0.896E+02 -.631E+01 0.114E+02 -.131E+02 -.247E-02 0.168E-02 0.100E-02
0.524E+01 -.555E+01 0.103E+03 -.101E+02 0.532E+01 -.120E+03 0.865E+01 0.114E+01 0.139E+02 -.215E-02 0.258E-02 0.173E-02
0.446E+02 -.279E+02 -.624E+02 -.581E+02 0.349E+02 0.780E+02 0.126E+02 -.684E+01 -.166E+02 -.221E-02 0.359E-02 0.279E-02
-.564E+02 -.614E+01 -.923E+02 0.699E+02 0.234E+01 0.109E+03 -.133E+02 0.406E+01 -.169E+02 -.351E-03 0.108E-02 -.454E-03
0.722E+01 -.796E+01 0.907E+02 0.457E+00 0.364E+01 -.109E+03 -.118E+02 0.320E+01 0.141E+02 0.194E-03 0.252E-02 -.983E-03
0.176E+02 -.616E+02 -.831E+02 -.253E+02 0.722E+02 0.970E+02 0.813E+01 -.118E+02 -.133E+02 0.246E-02 0.201E-02 -.265E-02
-.271E+02 -.350E+02 0.596E+02 0.385E+02 0.452E+02 -.706E+02 -.115E+02 -.115E+02 0.995E+01 -.597E-03 0.221E-02 -.227E-02
-.138E+02 0.959E+02 -.831E+02 0.189E+02 -.105E+03 0.974E+02 -.518E+01 0.103E+02 -.140E+02 -.769E-03 0.277E-02 0.108E-02
0.948E+01 0.684E+02 0.589E+02 -.110E+02 -.757E+02 -.736E+02 0.463E+01 0.811E+01 0.112E+02 -.514E-03 0.177E-02 -.121E-02
0.324E+02 -.170E+02 -.733E+02 -.399E+02 0.269E+02 0.875E+02 0.680E+01 -.950E+01 -.146E+02 -.705E-03 0.205E-02 -.118E-02
-.396E+02 0.896E+00 -.335E+02 0.490E+02 -.884E+01 0.500E+02 -.105E+02 0.841E+01 -.154E+02 -.866E-04 0.143E-02 0.952E-03
0.393E+02 -.506E+02 0.127E+03 -.452E+02 0.541E+02 -.145E+03 -.943E-01 -.520E+01 0.110E+02 -.897E-03 0.249E-02 0.312E-03
0.229E+02 0.169E+02 -.492E+02 -.342E+02 -.159E+02 0.582E+02 0.103E+02 -.436E+01 -.498E+01 0.129E-02 0.154E-02 0.249E-02
-.154E+02 0.300E+02 0.981E+02 0.208E+02 -.379E+02 -.114E+03 -.546E+01 0.852E+01 0.143E+02 -.217E-02 0.466E-04 -.814E-03
0.589E+01 -.342E+02 0.598E+02 -.124E+02 0.479E+02 -.764E+02 0.720E+01 -.150E+02 0.161E+02 0.201E-02 -.778E-03 0.191E-02
0.499E+02 0.484E+02 -.468E+02 -.595E+02 -.585E+02 0.612E+02 0.101E+02 0.104E+02 -.138E+02 -.238E-02 -.196E-02 -.689E-03
0.652E+02 -.384E+02 0.659E+02 -.765E+02 0.531E+02 -.761E+02 0.119E+02 -.150E+02 0.958E+01 -.329E-02 -.692E-03 0.405E-03
-.611E+00 -.236E+01 -.881E+02 0.873E+01 0.894E+01 0.102E+03 -.108E+02 -.608E+01 -.119E+02 -.241E-02 0.118E-03 -.159E-02
-.256E+02 0.466E+02 0.565E+02 0.434E+02 -.533E+02 -.707E+02 -.172E+02 0.717E+01 0.151E+02 0.157E-02 -.545E-04 -.252E-02
0.556E+02 0.621E+01 -.480E+02 -.679E+02 0.370E+01 0.578E+02 0.123E+02 -.107E+02 -.891E+01 0.711E-03 0.112E-02 -.321E-02
-.225E+02 0.433E+02 0.846E+02 0.246E+02 -.511E+02 -.102E+03 -.285E+01 0.105E+02 0.137E+02 -.267E-02 0.193E-05 0.650E-03
0.109E+02 -.191E+02 0.902E+02 -.148E+02 0.287E+02 -.107E+03 0.469E+01 -.111E+02 0.154E+02 0.828E-03 -.127E-02 -.391E-02
0.218E+02 0.152E+02 -.942E+02 -.296E+02 -.222E+02 0.113E+03 0.838E+01 0.974E+01 -.157E+02 -.974E-03 -.237E-02 0.187E-02
0.255E+02 -.378E+02 0.630E+02 -.371E+02 0.477E+02 -.758E+02 0.134E+02 -.922E+01 0.113E+02 -.254E-02 -.145E-02 -.773E-03
0.311E+02 0.608E+02 -.585E+02 -.415E+02 -.730E+02 0.686E+02 0.113E+02 0.120E+02 -.901E+01 0.937E-03 -.194E-02 -.428E-03
0.419E+01 -.140E+02 -.126E+03 -.259E+01 0.249E+02 0.146E+03 -.850E+01 -.892E+01 -.143E+02 -.347E-02 0.132E-02 0.176E-02
-.638E+02 0.500E+02 0.652E+02 0.837E+02 -.554E+02 -.804E+02 -.184E+02 0.605E+01 0.167E+02 0.353E-02 0.422E-03 0.147E-02
-.421E+02 -.124E+02 -.950E+02 0.517E+02 0.241E+02 0.108E+03 -.992E+01 -.115E+02 -.134E+02 0.112E-02 -.412E-02 0.328E-02
-.738E+01 0.355E+02 0.853E+02 0.124E+02 -.459E+02 -.103E+03 -.559E+01 0.115E+02 0.171E+02 -.144E-02 -.324E-02 0.251E-03
0.512E+01 -.235E+02 0.806E+02 -.898E+01 0.311E+02 -.921E+02 0.456E+01 -.891E+01 0.905E+01 0.823E-03 -.290E-02 0.267E-02
-.222E+02 0.127E+02 -.729E+02 0.281E+02 -.227E+02 0.862E+02 -.590E+01 0.112E+02 -.125E+02 -.109E-02 -.635E-03 0.416E-03
0.518E+02 -.356E+02 0.583E+02 -.704E+02 0.435E+02 -.694E+02 0.171E+02 -.855E+01 0.123E+02 0.313E-03 -.208E-02 0.158E-02
0.208E+02 0.302E+02 -.883E+02 -.320E+02 -.373E+02 0.102E+03 0.128E+02 0.635E+01 -.113E+02 0.648E-03 -.175E-02 0.131E-02
-.383E+02 -.461E+02 -.656E+02 0.499E+02 0.564E+02 0.769E+02 -.116E+02 -.102E+02 -.108E+02 -.700E-03 -.196E-02 -.189E-02
0.532E+01 0.550E+02 0.807E+02 0.388E+01 -.662E+02 -.933E+02 -.110E+02 0.104E+02 0.104E+02 -.651E-03 -.302E-02 -.229E-02
-.179E+02 -.288E+02 -.744E+02 0.247E+02 0.373E+02 0.906E+02 -.743E+01 -.969E+01 -.151E+02 0.616E-03 -.215E-02 -.236E-02
-.308E+02 0.240E+02 0.755E+02 0.371E+02 -.349E+02 -.928E+02 -.699E+01 0.114E+02 0.169E+02 -.977E-03 -.167E-02 0.272E-03
0.676E+01 -.336E+02 0.867E+02 -.123E+02 0.404E+02 -.102E+03 0.687E+01 -.922E+01 0.121E+02 0.203E-02 -.164E-02 -.418E-02
-.611E+02 -.188E+02 -.549E+02 0.743E+02 0.775E+01 0.656E+02 -.132E+02 0.122E+02 -.918E+01 0.964E-04 -.125E-03 -.999E-03
0.416E+02 -.472E+02 0.468E+02 -.573E+02 0.498E+02 -.596E+02 0.149E+02 -.266E+01 0.140E+02 -.172E-02 0.291E-03 -.197E-02
0.110E+02 -.604E+01 -.896E+02 -.217E+02 0.233E+01 0.104E+03 0.130E+02 0.293E+01 -.114E+02 0.406E-02 -.438E-03 -.119E-02
-.382E+02 -.491E+02 -.673E+02 0.506E+02 0.607E+02 0.817E+02 -.141E+02 -.110E+02 -.133E+02 0.804E-03 -.337E-02 0.179E-02
0.860E+01 0.526E+02 0.706E+02 -.131E+01 -.662E+02 -.873E+02 -.107E+02 0.118E+02 0.132E+02 0.150E-02 -.363E-02 0.188E-02
-.107E+02 -.602E+02 -.739E+02 0.958E+01 0.694E+02 0.874E+02 0.104E+01 -.895E+01 -.123E+02 0.178E-04 -.133E-02 -.158E-03
-.557E+02 0.764E+01 0.485E+02 0.588E+02 -.101E+02 -.605E+02 -.330E+01 0.453E+01 0.983E+01 -.157E-03 0.190E-02 -.126E-03
-.419E+02 -.620E+02 0.851E+02 0.558E+02 0.784E+02 -.984E+02 -.152E+02 -.153E+02 0.143E+02 -.142E-02 0.110E-02 0.457E-03
-.263E+01 0.408E+02 -.857E+02 -.109E+01 -.484E+02 0.104E+03 0.402E+01 0.996E+01 -.169E+02 -.317E-05 0.160E-02 0.154E-02
0.683E+01 -.403E+02 0.786E+02 -.142E+02 0.500E+02 -.914E+02 0.106E+02 -.872E+01 0.971E+01 0.191E-02 -.206E-03 0.148E-02
0.441E+02 0.408E+02 -.541E+02 -.596E+02 -.527E+02 0.660E+02 0.139E+02 0.127E+02 -.128E+02 -.302E-02 0.155E-02 0.122E-02
-.876E+02 -.436E+02 -.762E+02 0.101E+03 0.512E+02 0.870E+02 -.143E+02 -.781E+01 -.106E+02 -.130E-02 0.211E-02 0.621E-03
-.308E+02 -.189E+02 0.788E+02 0.400E+02 0.186E+02 -.952E+02 -.115E+02 -.333E+00 0.144E+02 -.327E-02 0.154E-02 0.468E-04
-.713E+01 -.429E+02 -.965E+02 0.676E+01 0.474E+02 0.111E+03 -.504E+00 -.693E+01 -.125E+02 -.201E-02 0.288E-03 -.445E-03
-.444E+02 -.359E+01 0.509E+02 0.559E+02 0.128E+02 -.619E+02 -.117E+02 -.109E+02 0.996E+01 -.142E-02 0.196E-02 -.102E-02
-.229E+02 0.979E+02 -.795E+02 0.273E+02 -.107E+03 0.953E+02 -.426E+01 0.106E+02 -.152E+02 -.303E-03 -.739E-03 0.435E-04
0.187E+01 0.246E+02 0.679E+02 -.719E+01 -.182E+02 -.824E+02 0.866E+01 -.637E+01 0.115E+02 0.133E-02 -.563E-03 -.965E-03
0.121E+02 -.365E+01 -.844E+02 -.213E+02 0.119E+02 0.103E+03 0.943E+01 -.797E+01 -.185E+02 -.131E-02 0.293E-03 -.876E-03
-.497E+02 -.454E+01 -.346E+02 0.604E+02 -.501E+00 0.532E+02 -.117E+02 0.541E+01 -.195E+02 -.697E-03 0.283E-03 0.295E-03
0.302E+00 -.374E+02 0.130E+03 0.983E-03 0.394E+02 -.148E+03 -.460E+01 -.339E+01 0.127E+02 0.619E-03 0.689E-03 0.327E-03
-.154E+01 0.470E+01 -.756E+02 -.100E+01 0.156E+00 0.921E+02 0.188E+01 -.817E+01 -.134E+02 -.392E-02 0.399E-03 0.469E-03
-.376E+02 0.389E+02 0.925E+02 0.443E+02 -.428E+02 -.109E+03 -.760E+01 0.699E+01 0.123E+02 -.137E-03 0.405E-03 0.163E-02
0.244E+02 -.215E+02 0.857E+02 -.337E+02 0.292E+02 -.105E+03 0.101E+02 -.939E+01 0.182E+02 -.416E-02 0.381E-03 0.137E-02
0.183E+02 0.432E+02 -.684E+02 -.271E+02 -.545E+02 0.859E+02 0.896E+01 0.117E+02 -.170E+02 -.635E-03 -.108E-02 0.691E-04
0.286E+01 -.404E+02 0.826E+02 -.873E+01 0.571E+02 -.942E+02 0.953E+01 -.161E+02 0.769E+01 0.471E-03 -.642E-05 0.198E-02
0.309E+02 0.533E+02 -.513E+02 -.413E+02 -.622E+02 0.635E+02 0.113E+02 0.811E+01 -.109E+02 -.394E-02 0.352E-06 0.142E-02
-.366E+02 0.230E+01 -.922E+02 0.463E+02 0.496E+01 0.110E+03 -.129E+02 -.641E+01 -.146E+02 -.158E-02 -.133E-02 -.160E-02
-.677E+02 0.412E+02 0.726E+02 0.879E+02 -.456E+02 -.866E+02 -.185E+02 0.481E+01 0.155E+02 -.183E-02 -.265E-03 -.168E-02
0.401E+02 0.193E+01 -.644E+02 -.535E+02 0.994E+01 0.755E+02 0.132E+02 -.124E+02 -.985E+01 -.197E-02 0.610E-04 -.233E-02
-.210E+02 0.450E+02 0.682E+02 0.237E+02 -.531E+02 -.834E+02 -.338E+01 0.105E+02 0.120E+02 -.155E-02 -.252E-02 0.149E-03
0.187E+02 -.265E+02 0.834E+02 -.261E+02 0.385E+02 -.101E+03 0.795E+01 -.124E+02 0.172E+02 -.322E-02 -.154E-02 -.373E-02
0.511E+02 0.121E+01 -.111E+03 -.631E+02 -.894E+01 0.127E+03 0.124E+02 0.858E+01 -.152E+02 -.215E-02 0.156E-02 0.288E-02
0.257E+02 -.476E+02 0.585E+02 -.394E+02 0.666E+02 -.701E+02 0.141E+02 -.182E+02 0.980E+01 0.299E-03 -.670E-03 -.293E-02
0.161E+02 0.558E+02 -.852E+02 -.249E+02 -.686E+02 0.974E+02 0.109E+02 0.121E+02 -.105E+02 -.416E-02 -.229E-02 -.202E-03
-.268E+02 -.242E+02 -.827E+02 0.340E+02 0.333E+02 0.946E+02 -.930E+01 -.850E+01 -.919E+01 -.306E-02 -.125E-02 0.253E-03
-.563E+02 0.511E+02 0.500E+02 0.723E+02 -.592E+02 -.597E+02 -.149E+02 0.868E+01 0.105E+02 -.298E-02 0.660E-03 0.776E-03
-.541E+02 -.403E+02 -.384E+02 0.644E+02 0.519E+02 0.515E+02 -.108E+02 -.120E+02 -.127E+02 -.331E-02 -.797E-03 0.364E-04
-.320E+02 0.109E+02 0.856E+02 0.391E+02 -.137E+02 -.102E+03 -.810E+01 0.453E+01 0.134E+02 -.242E-03 -.123E-02 0.479E-03
0.885E+01 -.202E+02 0.921E+02 -.144E+02 0.292E+02 -.106E+03 0.528E+01 -.927E+01 0.138E+02 0.210E-03 -.244E-02 0.183E-02
0.324E+02 -.633E+01 -.766E+02 -.422E+02 0.247E+00 0.922E+02 0.911E+01 0.544E+01 -.160E+02 -.120E-02 -.135E-02 -.103E-02
0.275E+02 -.511E+02 0.597E+02 -.388E+02 0.631E+02 -.689E+02 0.122E+02 -.123E+02 0.851E+01 -.440E-03 -.570E-03 0.402E-03
0.613E+01 0.325E+02 -.644E+02 -.169E+02 -.429E+02 0.740E+02 0.127E+02 0.981E+01 -.759E+01 -.109E-02 -.552E-03 -.117E-02
-.537E+02 -.446E+02 -.812E+02 0.682E+02 0.536E+02 0.961E+02 -.157E+02 -.890E+01 -.139E+02 -.466E-03 -.217E-03 -.158E-02
-.132E+02 0.329E+02 0.851E+02 0.210E+02 -.434E+02 -.101E+03 -.109E+02 0.959E+01 0.129E+02 -.333E-02 -.111E-02 -.153E-02
-.183E+02 -.426E+02 -.100E+03 0.240E+02 0.522E+02 0.117E+03 -.651E+01 -.112E+02 -.152E+02 -.309E-02 -.102E-04 -.231E-02
-.181E+02 0.486E+01 0.638E+02 0.298E+02 -.731E+01 -.858E+02 -.131E+02 0.653E+01 0.182E+02 -.114E-02 0.173E-02 0.248E-02
-.329E+01 -.564E+02 0.765E+02 0.235E+01 0.633E+02 -.940E+02 0.154E+01 -.871E+01 0.157E+02 -.198E-02 -.150E-03 -.157E-02
-.160E+02 -.897E+01 -.526E+02 0.249E+02 0.462E+00 0.618E+02 -.930E+01 0.780E+01 -.853E+01 -.160E-02 0.644E-03 -.728E-03
0.862E+02 -.997E+02 0.379E+02 -.105E+03 0.116E+03 -.440E+02 0.132E+02 -.167E+02 0.862E+01 -.898E-03 0.565E-03 -.524E-04
-.621E+01 0.149E+02 -.103E+03 -.139E+01 -.264E+02 0.116E+03 0.123E+02 0.106E+02 -.899E+01 -.880E-04 0.147E-02 -.744E-03
-.724E+02 0.501E+02 0.621E+02 0.821E+02 -.632E+02 -.732E+02 -.113E+02 0.126E+02 0.930E+01 -.195E-02 -.293E-03 0.316E-02
0.133E+02 -.294E+02 0.227E+02 -.153E+02 0.355E+02 -.228E+02 0.487E-01 0.673E+00 -.189E+01 0.118E-02 -.733E-03 -.845E-03
-.657E+01 -.244E+02 0.137E+02 0.136E+02 0.282E+02 -.162E+02 0.294E+01 -.234E+01 0.162E+00 0.755E-03 0.131E-02 0.129E-03
0.249E+02 0.274E+02 -.174E+02 -.269E+02 -.340E+02 0.168E+02 -.146E+00 -.469E+00 0.197E+01 0.217E-02 -.511E-03 -.254E-02
0.178E+02 0.128E+02 -.238E+02 -.208E+02 -.195E+02 0.237E+02 -.131E+01 0.980E+00 -.740E+00 0.155E-02 -.185E-02 -.194E-02
0.254E+02 0.166E+02 -.329E+02 -.265E+02 -.257E+02 0.356E+02 -.156E+01 -.963E-01 0.606E+00 0.972E-03 -.159E-02 0.128E-02
-.674E+01 -.213E+02 0.206E+02 0.109E+02 0.243E+02 -.200E+02 -.126E+01 -.420E+00 0.739E-01 -.197E-03 0.489E-03 -.680E-03
-.188E+02 -.994E+01 -.302E+02 0.208E+02 0.189E+02 0.328E+02 0.280E+00 0.963E-01 0.902E+00 -.234E-03 -.890E-03 0.112E-02
-.973E+01 -.170E+02 0.156E+02 0.147E+02 0.214E+02 -.158E+02 0.159E+01 -.223E+01 -.298E+00 -.237E-03 0.262E-03 -.173E-03
0.148E+02 0.929E+01 -.120E+02 -.220E+02 -.163E+02 0.796E+01 -.352E+01 0.357E+01 -.580E+01 -.113E-02 -.593E-03 0.101E-03
0.296E+01 0.388E+02 -.762E+01 -.320E+01 -.514E+02 0.138E+02 -.683E-01 0.715E+01 -.338E+01 0.264E-03 -.555E-03 0.589E-05
0.497E+02 -.270E+01 -.109E+02 -.657E+02 0.199E+01 0.187E+02 0.790E+01 0.729E+00 -.377E+01 0.618E-03 0.344E-03 -.152E-03
0.480E+01 -.456E+02 0.845E+01 -.505E+01 0.592E+02 -.139E+02 -.997E-01 -.744E+01 0.290E+01 0.548E-03 -.152E-03 -.663E-03
0.154E+02 -.415E+02 0.122E+02 -.177E+02 0.510E+02 -.177E+02 0.131E+01 -.601E+01 0.334E+01 0.544E-03 -.102E-02 0.181E-04
0.256E+02 -.428E+02 0.172E+02 -.310E+02 0.569E+02 -.263E+02 0.263E+01 -.698E+01 0.419E+01 0.230E-03 -.316E-03 0.257E-03
0.425E+02 -.743E+01 -.608E+01 -.496E+02 0.796E+01 0.968E+01 0.557E+01 -.127E+00 -.272E+01 -.107E-03 0.273E-03 -.495E-04
-.142E+02 0.476E+02 0.168E+02 0.172E+02 -.631E+02 -.256E+02 -.125E+01 0.754E+01 0.417E+01 -.620E-04 -.107E-03 0.361E-03
0.475E+02 0.519E+01 -.512E+01 -.600E+02 -.714E+01 0.990E+01 0.714E+01 0.144E+01 -.253E+01 0.763E-04 0.109E-03 -.839E-04
0.156E+02 -.312E+02 0.129E+02 -.160E+02 0.328E+02 -.136E+02 0.887E+00 -.324E+01 0.196E+01 -.974E-04 -.317E-03 0.234E-03
-.152E+02 -.860E+00 0.356E+02 0.197E+02 0.467E+00 -.418E+02 -.376E+01 0.593E+00 0.478E+01 0.682E-03 -.175E-04 -.546E-03
0.453E+01 0.143E+02 0.323E+02 -.444E+01 -.189E+02 -.382E+02 0.116E+00 0.412E+01 0.450E+01 0.237E-03 0.523E-03 0.264E-03
-.121E+02 0.203E+01 -.368E+02 0.171E+02 -.184E+01 0.435E+02 -.390E+01 -.417E+00 -.493E+01 0.562E-03 -.123E-03 -.694E-03
-.203E+02 -.156E+02 -.355E+02 0.285E+02 0.192E+02 0.445E+02 -.500E+01 -.238E+01 -.506E+01 -.963E-04 -.531E-03 -.850E-03
-.186E+02 -.176E+02 -.360E+02 0.263E+02 0.217E+02 0.443E+02 -.481E+01 -.269E+01 -.489E+01 0.159E-03 -.507E-03 0.371E-03
0.789E+01 0.143E+02 0.357E+02 -.908E+01 -.195E+02 -.428E+02 0.118E+01 0.392E+01 0.496E+01 -.556E-04 -.312E-04 -.413E-03
0.200E+02 0.118E+02 -.358E+02 -.267E+02 -.142E+02 0.431E+02 0.476E+01 0.185E+01 -.453E+01 0.694E-04 -.293E-03 0.228E-03
-.230E+01 0.149E+02 0.393E+02 0.322E+01 -.193E+02 -.459E+02 -.463E+00 0.374E+01 0.487E+01 -.123E-03 0.108E-03 -.386E-04
-.246E+02 -.205E+02 -.327E+02 0.393E+02 0.287E+02 0.460E+02 -.676E+01 -.393E+01 -.563E+01 -.440E-03 -.278E-03 -.174E-03
-----------------------------------------------------------------------------------------------
-.452E+02 0.462E+02 -.372E+02 0.959E-12 0.167E-12 0.846E-12 0.453E+02 -.462E+02 0.371E+02 0.473E-02 -.128E-01 0.948E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51212 1.43043 0.22124 2.904481 0.229620 2.248079
4.21692 0.92418 5.45675 -0.734128 0.729831 0.927601
1.01390 4.06637 1.81553 0.160024 -0.230639 2.697081
3.42751 3.37079 3.54378 0.042689 -2.112955 4.628837
1.79518 1.39192 7.50706 -0.267324 0.387455 -0.431772
4.03031 0.72511 13.11657 -0.797939 1.587772 0.014343
0.90469 3.98198 9.23714 -1.009976 0.550903 2.028496
3.30149 3.31688 11.08178 0.555017 0.335072 1.259826
1.81805 6.54082 0.00625 -0.979414 -0.358524 -3.306838
4.14484 5.88695 5.32941 -0.499407 -1.026560 0.008641
0.83845 8.85537 1.79533 1.047191 0.355634 1.887851
3.35894 8.28287 3.45486 1.122726 -0.460478 0.603524
1.54427 6.50025 7.34572 -0.949404 -2.817937 -1.158778
4.17200 5.96072 12.75168 0.735952 -3.793554 -1.263207
0.69957 8.76425 9.14344 4.525996 2.280262 -3.085862
3.27291 8.24898 10.84441 0.571254 -1.554128 1.425340
1.40605 11.37317 0.00586 1.619520 -1.712823 0.609014
4.10928 10.68483 5.39543 -0.326419 1.517223 -0.003062
0.65076 13.68754 1.95312 -0.302428 1.702342 1.846159
3.26158 13.10821 3.67403 0.648393 -0.238356 -2.862377
1.50486 11.27630 7.41773 0.796091 0.920350 -3.714133
4.03659 10.61586 12.80111 0.198415 0.926726 -2.265303
0.98075 13.65994 9.31749 3.622733 2.010512 -1.713657
3.50063 13.04204 11.17405 -1.579452 -2.974779 -9.753126
6.53821 1.51503 0.19072 3.479322 0.019636 4.453579
9.00236 0.91763 5.54577 -0.199039 -0.069590 1.636592
5.90334 4.11160 1.76304 -0.694624 0.766465 3.140831
8.31658 3.40441 3.66335 -1.345449 -0.673687 4.109223
6.60271 1.59816 7.38594 1.223960 0.148761 3.329417
8.90569 0.72319 13.02734 -0.132532 0.611911 -0.365208
5.81209 4.07736 9.20052 0.267899 -1.019676 1.300231
8.21163 3.40074 11.10604 -1.066455 0.669626 2.840788
6.55950 6.57212 14.59727 1.048145 1.963660 -5.434383
9.04865 5.89684 5.50179 -0.661026 -1.770121 -1.349948
5.78634 8.97936 1.70645 0.457304 -0.187090 -1.279722
8.31709 8.30272 3.68102 -0.648678 -0.216507 0.214808
6.48495 6.48702 7.28022 -0.261093 -0.240822 -2.251966
9.14969 5.94362 12.90451 2.319332 -4.788334 -2.661434
5.75820 8.89823 9.13372 1.634861 0.749125 -0.022890
8.20736 8.23242 11.00658 -0.553539 -2.281841 -0.754712
6.39954 11.47566 -0.12605 2.919263 -0.713008 4.050448
8.94381 10.74431 5.52817 -0.850933 0.139054 0.544147
5.69109 13.79636 1.89021 -2.106285 1.135870 0.333622
8.08217 13.15271 3.75512 2.574913 0.885115 -1.724348
6.47505 11.38864 7.35115 0.664123 0.273093 0.861781
8.80650 10.64262 12.80971 0.689764 0.404395 -0.256321
5.82866 13.82963 9.19861 -0.842055 2.702727 -1.472015
8.26579 13.12461 10.98502 2.533225 -0.091214 -1.591908
11.30046 1.51042 0.17162 4.826341 -0.861210 1.796549
13.90505 0.70255 5.55096 -1.209114 1.149846 1.846324
10.84856 3.98516 1.92859 1.250259 -1.196781 -0.367923
13.29054 3.33288 3.71403 0.551138 -1.938590 2.972391
11.44898 1.69836 7.42128 2.487169 0.979893 -0.887338
13.80090 0.85923 12.99869 -1.006074 0.800343 2.158554
10.66847 4.19763 9.27293 -0.116029 -2.315077 1.813903
13.06248 3.55470 11.14214 -0.865387 1.181844 1.643304
11.57505 6.50952 0.15132 -1.245679 0.739356 -4.719881
13.75214 5.83246 5.61742 1.847194 -3.814505 0.325422
10.76469 8.91879 1.86071 -0.582726 1.317953 0.381910
13.19721 8.25336 3.69528 -1.968916 -1.854730 3.017567
11.30578 6.55957 7.43465 0.297825 -0.197514 -3.396122
14.02518 6.06350 12.95052 -0.168185 -4.689297 -0.441138
10.62548 8.97113 9.19875 -0.250954 0.023731 -0.963515
13.14599 8.27927 10.91696 -2.773150 -1.379904 3.130331
11.20299 11.36021 -0.02809 1.877425 0.502207 1.536404
13.76836 10.65571 5.48716 1.530536 -0.742896 2.926899
10.46815 13.76313 1.84908 -0.118457 -0.746091 -1.054592
12.84819 13.08347 3.78225 1.342182 1.357772 -0.474457
11.38345 11.29483 7.32486 1.819418 3.099936 1.521509
13.81970 10.69195 12.70597 0.196836 -0.382889 4.392453
10.74575 13.82450 9.10208 -1.609902 1.416869 -2.300792
13.20631 13.17653 10.97674 2.205162 0.043269 -1.540563
1.07507 0.49033 1.44807 -0.418996 -1.124267 1.545142
3.72200 1.83514 4.18995 0.362093 0.729543 -0.360268
1.40774 3.02336 0.67717 -0.106861 -1.526781 -1.430810
3.79363 4.31725 4.78673 0.590688 2.651407 2.286548
4.34339 3.71943 2.38142 4.980003 1.725311 -5.369334
1.92923 3.53601 3.13878 -2.711936 0.901739 -1.518826
3.34770 1.41896 6.84242 -0.373495 -0.389544 -0.337157
1.59958 0.43192 8.80250 -0.235171 -1.290111 0.951702
1.31178 2.94402 8.10549 0.558532 -3.038862 -2.270142
3.84370 4.32172 12.27903 0.081112 1.411647 1.129108
4.36077 3.51046 9.86150 1.635283 0.558649 -1.929722
1.84603 3.71337 10.55338 -1.252413 0.681342 -0.538431
3.07584 0.94686 -0.24909 -0.146707 -0.080587 -0.182381
0.64251 1.05396 13.75545 -4.461303 -0.809940 -5.454640
1.55876 5.54178 1.21880 -0.576519 -2.161856 2.005224
3.86716 6.77808 3.98581 -0.372217 1.476398 -1.335273
1.13861 7.94338 0.51081 0.242741 -0.964877 -1.108090
3.51377 9.31500 4.69059 0.903361 0.298653 2.019663
4.22860 8.92314 2.23399 0.180076 0.022284 -0.884485
1.84781 8.26432 2.97845 -1.488237 -0.085900 -0.412519
0.58913 5.75888 6.16397 0.238718 0.750416 -0.044978
1.31951 5.43466 8.62047 0.142913 0.701911 -0.016442
3.81161 6.75111 11.44578 -1.378232 2.957352 -3.182524
0.82719 7.86241 7.78390 -0.983003 1.242629 1.127433
3.41435 9.19894 12.15373 0.704567 1.442550 2.061701
4.24463 8.80559 9.70319 0.474243 0.303923 -1.207508
1.75965 8.25513 10.25456 0.334057 -0.524987 0.872743
3.32753 6.51509 13.96286 -3.118804 0.755019 3.650647
0.82948 5.99239 13.46395 0.757967 0.836839 0.566689
1.39340 10.29889 1.32435 -0.505940 1.026184 -0.588453
3.93145 11.64561 4.04666 -0.422893 0.768468 -0.384574
0.85488 12.73455 0.70711 -0.282982 -0.819163 -1.958861
3.78979 14.11965 4.79717 0.630627 2.384662 2.920686
4.09372 13.68663 2.33787 0.547349 -0.510659 -0.360014
1.63742 13.11951 3.14518 2.059355 0.149835 1.389986
0.61059 10.64800 6.11242 -0.757147 0.747267 -0.385645
1.41740 10.27268 8.57423 -1.405184 -5.240268 3.951297
4.06588 11.49679 11.32107 -0.590047 0.383897 1.032079
0.95815 12.59015 8.16283 -0.436297 0.398273 -1.824171
4.08468 13.92859 12.21007 2.173470 5.027432 6.912164
4.32395 13.71012 9.64292 -2.850713 -1.162620 2.960675
1.85595 13.09904 10.50853 4.088748 -0.616381 3.704912
0.63211 10.61026 13.50853 -1.130114 0.085422 -1.181823
5.97636 0.61600 1.45840 0.708135 0.179198 0.250094
8.38050 1.83290 4.37676 -0.009771 2.435430 -2.138479
6.54669 3.11726 0.75544 0.764121 -3.475690 -2.648185
8.81496 4.33723 4.91746 -0.026947 1.163549 0.836848
9.28595 3.64705 2.47870 3.792793 0.913178 -3.818493
6.84286 3.92520 3.17488 -0.860589 0.201925 -1.031325
8.12478 1.17877 6.93389 0.206227 0.268417 0.059455
5.79166 1.21893 6.11487 -4.136544 -1.117110 -4.361074
6.07555 0.67396 8.64255 0.459101 -1.131035 0.665588
6.46259 3.14612 8.02471 -0.138632 -1.343408 -1.111093
8.79216 4.32031 12.39031 -0.059925 0.760504 0.282811
9.22334 3.56544 9.92099 3.118745 0.825260 -3.478436
6.81000 4.01497 10.51499 -0.721063 0.399838 -0.444797
8.00338 0.89775 -0.34018 -1.145526 0.474419 1.131295
5.54222 1.30548 13.81932 -5.905917 -1.665731 -6.260033
6.04917 5.57474 0.92792 -0.906399 -3.357843 4.037058
8.84054 6.85290 4.23323 -0.077026 0.657667 -1.170005
6.01983 8.09293 0.28983 0.697626 -1.196690 -0.484970
8.40713 9.28497 5.00093 0.455271 0.266804 0.539052
9.24417 8.96312 2.50478 0.551135 -0.318585 -0.634069
8.08299 6.32319 6.71058 -2.679012 0.497090 2.439945
5.70534 6.00045 5.83272 0.540059 0.460165 0.890382
5.85778 5.56347 8.46087 0.027487 -0.775281 0.962395
8.79686 6.77497 11.61802 -0.837138 2.739260 -3.483223
5.99446 7.99500 7.81427 0.766646 -1.494912 -1.576064
8.29001 9.15732 12.26986 0.536625 2.726047 2.843927
9.10847 8.83275 9.82360 1.736312 0.645508 -1.482818
6.69137 8.26040 10.31616 0.916130 -0.175546 1.039769
8.26452 6.42252 14.02514 -6.900303 1.966468 6.248236
5.72624 6.09710 13.15117 1.457893 0.699772 1.552406
6.31442 10.45659 1.23267 -0.323031 0.215522 -0.050886
8.64704 11.66334 4.21889 -0.593354 1.199129 -0.864072
5.93833 12.88607 0.59667 0.707627 -1.271039 -2.445376
8.66191 14.09589 4.96784 0.074364 1.128829 0.878105
8.95780 13.70014 2.37774 -1.462172 -0.608244 1.224475
6.56356 13.31489 3.13553 1.548127 -0.733943 2.223678
8.00403 11.32766 6.74785 0.064088 0.057579 0.562687
5.64138 10.77222 6.12560 -1.800348 -0.814163 -2.202256
6.28879 10.40393 8.64053 -0.669280 -1.210399 1.067685
8.68969 11.57659 11.44919 -0.670896 0.540535 -0.431820
6.01785 12.86869 7.95436 1.300057 -2.345578 -2.767535
8.90025 13.93970 12.25784 0.006507 1.182415 1.523355
9.20900 13.59954 9.62173 -0.746585 -0.060171 1.137060
6.75543 13.41487 10.41350 2.347773 -0.773182 2.671208
7.96378 11.34106 14.00001 -1.740558 0.629099 1.064531
5.59316 10.80294 13.47496 -3.383335 -1.786475 -3.402136
10.86311 0.51775 1.35190 -0.082227 0.186274 1.291488
13.74614 1.79394 4.36991 -0.139871 2.116783 -2.215566
11.39893 3.05059 0.63371 -1.302580 1.067570 0.957799
13.38272 4.26015 5.02603 0.300898 2.376482 1.439328
14.18005 3.90671 2.53137 3.213006 0.989401 -3.068243
11.77793 3.36034 3.17108 -1.542815 0.788687 -0.925853
13.04302 1.43006 6.85053 -0.792700 -0.223141 0.238926
10.55484 1.34008 6.12668 -2.392559 -0.584809 -2.038129
11.11913 0.65898 8.57177 -0.874851 -2.446539 2.446662
11.30593 3.24499 8.10228 -0.247618 -1.681838 -1.017100
13.62235 4.42742 12.44679 0.127405 1.341009 0.619446
14.03246 3.87772 9.92115 3.336237 0.027044 -2.901473
11.58403 4.13201 10.63657 0.224833 0.270689 -0.326016
12.91177 1.01014 -0.27984 -0.983545 0.368160 -0.905870
10.40107 1.24770 13.70431 -4.292661 -1.388415 -5.338075
11.22897 5.54737 1.33850 -0.665486 -3.320515 3.127499
13.65179 6.76889 4.37758 -0.987933 3.124037 -3.712193
10.93905 7.96606 0.59343 0.804200 -1.589722 -1.360752
13.27253 9.18914 5.01373 0.167256 0.364049 0.520412
14.08357 8.86122 2.58699 3.656799 0.639757 -3.872175
11.69411 8.35854 3.04222 0.998671 -0.781740 1.349696
12.91944 6.33311 6.87265 -3.151076 0.845184 2.761685
10.54043 6.07850 6.00919 1.614557 0.409106 1.424783
10.69652 5.66537 8.60301 -0.202167 -0.527700 1.227338
13.70242 6.87969 11.64646 -0.750443 2.387399 -3.196693
10.80153 8.05476 7.85499 0.534347 -0.469703 -0.729928
13.19588 9.26734 12.19759 0.392820 0.839403 1.021571
14.00763 8.89228 9.78264 0.422033 0.668530 -1.806829
11.59144 8.32587 10.29600 2.122381 -0.713383 1.817510
13.10291 6.50937 14.16869 -2.125904 0.682683 2.785994
10.65393 5.99419 13.51498 1.130544 0.543770 0.790022
11.22208 10.38383 1.30434 -0.417793 -0.359176 0.424836
13.49384 11.66302 4.32368 -1.062043 1.778893 -2.645477
10.66297 12.80698 0.53470 -0.317737 -0.183262 -0.428519
13.09636 14.08795 5.06964 -0.643726 -0.645880 -0.360431
13.85126 13.67458 2.59748 0.953875 -0.331059 -0.753120
11.36507 13.17078 3.04933 1.936879 -0.606291 2.066264
12.93366 11.18879 6.78386 -1.133108 0.028232 0.935707
10.49302 10.81186 6.14859 -3.088286 -0.939184 -3.205083
11.15110 10.43582 8.64378 -0.795047 -1.570358 2.161305
13.85081 11.60141 11.43709 -1.347350 4.078639 -3.741223
11.01108 12.86936 7.84248 0.589087 -1.817433 -1.805835
13.68578 14.11514 12.24543 -0.409738 -0.707456 0.615133
14.27847 13.85496 9.79833 -5.961331 -0.422197 2.513054
11.64232 13.29017 10.27127 4.659210 -0.893020 4.250436
10.34300 10.68719 13.51461 -1.556235 -0.533705 -1.786577
0.93258 0.28773 6.17765 -1.928794 6.789889 -1.955100
2.94382 1.58226 11.74573 9.990167 1.394062 -2.360872
3.27378 6.87240 6.69015 -2.142698 -7.106853 1.455896
3.22553 11.71012 6.67515 -4.313178 -5.658653 -0.808752
3.15455 11.76243 13.92704 -2.677707 -9.197517 3.304133
7.85866 1.62224 11.73385 2.857384 2.613752 0.689676
6.60663 7.92396 2.93183 2.361848 9.071344 3.512464
12.76843 1.77465 11.64521 6.530989 2.186488 -0.479845
12.98597 11.66886 14.12393 -10.688721 -3.464588 -9.890405
0.93572 14.14652 6.59907 -0.309206 -5.501389 2.810637
2.11403 1.51778 12.15440 -8.079452 0.014371 3.982344
3.27594 7.76273 6.33216 -0.352266 6.130189 -2.590087
3.02076 12.55110 6.17609 -1.000424 3.464972 -2.145919
2.86722 12.49959 13.44760 -2.805630 7.140458 -4.971148
6.92544 1.65163 12.21190 -1.542629 0.401990 0.880488
6.75179 7.13687 2.47412 1.766459 -8.018865 -4.662568
11.87254 1.59779 11.97991 -5.341203 -0.515951 2.250862
12.67663 12.63998 13.47074 0.555728 -1.689157 1.297746
1.58003 0.19936 5.35233 0.799731 0.199564 -1.437178
2.93657 0.86114 10.97282 0.204536 -0.516723 -1.451744
3.91920 6.92366 7.50626 1.143883 -0.222838 1.754340
3.88438 11.99903 7.34206 3.167705 1.202821 3.918455
3.80960 12.10969 14.58132 2.857636 1.477071 3.382084
7.69133 0.98200 10.93898 -0.014818 -1.232597 -2.127719
5.89944 7.67434 3.61233 -1.921333 -0.592161 2.740349
12.85930 1.13270 10.81881 0.454267 -0.671380 -1.680844
13.61460 12.01587 14.65520 7.968423 4.301566 7.676259
-----------------------------------------------------------------------------------
total drift: 0.064177 0.045789 -0.026372
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1738.3486854057 eV
energy without entropy= -1738.5067849636 energy(sigma->0) = -1738.40138526
d Force =-0.2613657E+01[-0.559E+02, 0.507E+02] d Energy = 0.4409688E+01-0.702E+01
d Force =-0.1335015E+04[-0.155E+04,-0.112E+04] d Ewald =-0.1328577E+04-0.644E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -4.409688 1 .order 2.613657 -50.683947 55.911261
(g-gl).g = 0.533E+02 g.g = 0.579E+02 gl.gl = 0.121E+03
g(Force) = 0.579E+02 g(Stress)= 0.000E+00 ortho = 0.114E+01
gamma = 0.44211
trial = 0.86838
opt step = 0.49693 (harmonic = 0.41290) maximal distance =0.16151728
next E = -1749.757046 (d E = -15.81805)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.7519039E+01 (-0.2057438E+03)
number of electron 1152.0000124 magnetization
augmentation part 78.2931903 magnetization
free energy = -0.174586772337E+04 energy without entropy= -0.174600371967E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4760900E+01 (-0.6615639E+01)
number of electron 1152.0000135 magnetization
augmentation part 78.8865207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8435
0.8435
free energy = -0.175062862369E+04 energy without entropy= -0.175076820930E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.8277963E+00 (-0.1978093E+00)
number of electron 1152.0000133 magnetization
augmentation part 78.6174084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
1.0373 1.6146
free energy = -0.174980082743E+04 energy without entropy= -0.174995102379E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3054606E+00 (-0.1798776E+00)
number of electron 1152.0000133 magnetization
augmentation part 78.3937874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
1.9879 0.9625 0.8126
free energy = -0.174949536683E+04 energy without entropy= -0.174964431185E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1621633E-01 (-0.6649310E-01)
number of electron 1152.0000133 magnetization
augmentation part 78.4420604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.2760 1.0109 1.0109 0.5888
free energy = -0.174947915050E+04 energy without entropy= -0.174962547926E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4991307E-02 (-0.1881370E-01)
number of electron 1152.0000132 magnetization
augmentation part 78.4742435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
2.4592 1.0607 1.0607 0.6683 0.6683
free energy = -0.174947415919E+04 energy without entropy= -0.174962000397E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2680006E-02 (-0.1237409E-01)
number of electron 1152.0000133 magnetization
augmentation part 78.4787087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
2.5567 1.1410 1.1410 0.7546 0.7546 0.4729
free energy = -0.174947147919E+04 energy without entropy= -0.174961722877E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.4114253E-02 (-0.2492388E-02)
number of electron 1152.0000132 magnetization
augmentation part 78.4776721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
2.6215 1.3878 1.3878 0.8615 0.8615 0.6350 0.4671
free energy = -0.174946736493E+04 energy without entropy= -0.174961152433E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.8037704E-03 (-0.8711789E-03)
number of electron 1152.0000132 magnetization
augmentation part 78.4806338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
2.6099 1.4741 1.4741 0.9145 0.9145 0.6759 0.6759 0.4361
free energy = -0.174946656116E+04 energy without entropy= -0.174961079113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.5552743E-03 (-0.4088644E-03)
number of electron 1152.0000132 magnetization
augmentation part 78.4814239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1366
2.6984 1.9279 1.1921 0.9032 0.9032 0.9189 0.6235 0.6235 0.4384
free energy = -0.174946600589E+04 energy without entropy= -0.174961020359E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1215713E-03 (-0.1092686E-03)
number of electron 1152.0000132 magnetization
augmentation part 78.4815564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
2.7323 1.9907 1.1444 1.1444 0.9765 0.9765 0.6971 0.5919 0.5919 0.4344
free energy = -0.174946588432E+04 energy without entropy= -0.174961009094E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4402916E-04 (-0.3057502E-04)
number of electron 1152.0000132 magnetization
augmentation part 78.4816277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
2.7000 2.1348 1.4094 1.4094 0.8800 0.8800 0.8871 0.6501 0.6501 0.4369
0.6117
free energy = -0.174946584029E+04 energy without entropy= -0.174961006730E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.3193122E-04 (-0.8920212E-05)
number of electron 1152.0000132 magnetization
augmentation part 78.4822367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.6722 2.6722 1.7462 1.4159 0.9759 0.9759 0.9247 0.6993 0.6993 0.6196
0.6196 0.4362
free energy = -0.174946580836E+04 energy without entropy= -0.174961011143E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1606399E-04 (-0.6059248E-05)
number of electron 1152.0000132 magnetization
augmentation part 78.4822601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
3.0103 2.9039 1.5907 1.5907 0.9952 0.9952 0.8971 0.7761 0.7761 0.4363
0.6734 0.6124 0.6124
free energy = -0.174946579229E+04 energy without entropy= -0.174961011804E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.2166315E-05 (-0.3522463E-05)
number of electron 1152.0000132 magnetization
augmentation part 78.4822601 magnetization
free energy = -0.174946579013E+04 energy without entropy= -0.174961015674E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.9743 2 -88.3135 3 -88.3091 4 -87.6120 5 -87.7058
6 -88.3031 7 -87.6190 8 -87.3531 9 -88.1068 10 -87.4669
11 -87.7750 12 -87.7296 13 -87.1261 14 -87.7067 15 -87.6737
16 -87.8728 17 -87.6155 18 -87.6149 19 -88.0826 20 -88.0551
21 -87.1436 22 -87.5978 23 -87.6074 24 -88.2432 25 -87.9590
26 -88.0980 27 -88.4638 28 -88.0888 29 -87.8022 30 -87.9063
31 -87.8621 32 -87.1604 33 -88.1991 34 -87.6235 35 -87.1381
36 -87.2688 37 -88.1064 38 -87.5815 39 -87.9490 40 -87.9670
41 -88.0352 42 -87.7577 43 -87.9118 44 -88.1022 45 -88.0207
46 -87.8261 47 -87.8191 48 -88.3446 49 -87.7713 50 -87.3393
51 -88.2848 52 -87.7429 53 -88.0911 54 -88.0935 55 -87.7833
56 -87.2930 57 -88.1273 58 -87.6619 59 -87.6319 60 -87.9906
61 -87.8829 62 -87.8162 63 -87.9033 64 -88.0240 65 -87.2804
66 -87.6953 67 -87.7263 68 -88.0315 69 -87.8494 70 -87.1957
71 -88.1608 72 -88.5430 73 -73.5551 74 -73.5060 75 -73.6586
76 -73.2893 77 -73.7486 78 -73.4748 79 -73.4410 80 -73.2664
81 -73.1614 82 -73.1072 83 -73.2056 84 -73.0683 85 -73.6356
86 -73.6996 87 -73.6930 88 -73.4462 89 -73.5668 90 -73.5778
91 -73.4280 92 -73.2506 93 -72.9090 94 -73.0869 95 -73.3486
96 -73.3248 97 -73.4720 98 -73.5908 99 -73.5155 100 -73.5170
101 -73.3567 102 -73.5272 103 -73.3121 104 -73.5571 105 -73.3151
106 -73.2078 107 -73.5285 108 -73.2933 109 -73.0629 110 -73.0166
111 -73.3613 112 -73.9890 113 -73.2421 114 -73.7045 115 -73.3943
116 -73.4800 117 -73.4232 118 -73.8440 119 -73.3038 120 -73.7753
121 -73.6534 122 -73.3108 123 -73.5674 124 -73.3465 125 -73.3026
126 -72.9284 127 -73.2551 128 -72.9626 129 -73.4624 130 -73.6442
131 -73.7430 132 -73.2913 133 -73.1405 134 -73.3468 135 -73.4407
136 -73.2584 137 -73.2300 138 -73.4664 139 -73.3278 140 -73.5640
141 -73.5961 142 -73.6248 143 -73.4676 144 -73.4831 145 -73.3403
146 -73.2730 147 -73.3655 148 -73.7092 149 -73.4576 150 -73.2463
151 -73.6553 152 -73.3069 153 -73.4812 154 -73.5271 155 -73.3377
156 -73.6300 157 -73.6747 158 -73.5919 159 -73.9116 160 -73.4056
161 -73.5908 162 -73.6374 163 -73.0713 164 -73.4411 165 -72.9961
166 -73.5061 167 -73.4217 168 -72.9885 169 -73.3006 170 -73.5479
171 -73.4902 172 -72.9978 173 -73.0985 174 -73.0322 175 -73.4899
176 -73.7524 177 -73.6515 178 -73.4412 179 -73.5692 180 -73.5298
181 -73.7889 182 -73.5555 183 -73.3541 184 -73.2116 185 -73.5825
186 -73.5551 187 -73.4564 188 -73.4808 189 -74.0298 190 -73.5924
191 -73.5101 192 -73.1561 193 -73.3776 194 -73.6713 195 -73.3248
196 -73.2774 197 -73.3786 198 -73.4306 199 -73.3990 200 -73.6420
201 -73.6107 202 -73.2706 203 -73.4118 204 -73.7818 205 -73.6167
206 -74.0410 207 -73.4560 208 -50.8756 209 -50.9446 210 -50.7542
211 -50.7565 212 -50.9199 213 -50.9587 214 -50.5223 215 -51.1972
216 -50.8815 217 -34.9842 218 -35.3629 219 -35.0454 220 -34.6667
221 -35.6733 222 -34.3232 223 -35.1628 224 -35.4813 225 -33.9885
226 -34.9145 227 -35.1140 228 -34.9732 229 -35.3405 230 -35.4057
231 -35.1780 232 -35.1761 233 -35.1365 234 -35.7107
E-fermi : 0.6089 XC(G=0): -8.5249 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0378 2.00000
2 -18.9331 2.00000
3 -18.8664 2.00000
4 -18.8501 2.00000
5 -18.8067 2.00000
6 -18.7599 2.00000
7 -18.7234 2.00000
8 -18.6859 2.00000
9 -18.6788 2.00000
10 -18.6541 2.00000
11 -18.6223 2.00000
12 -18.6049 2.00000
13 -18.5785 2.00000
14 -18.5639 2.00000
15 -18.5290 2.00000
16 -18.4935 2.00000
17 -18.4825 2.00000
18 -18.4531 2.00000
19 -18.4403 2.00000
20 -18.4105 2.00000
21 -18.3796 2.00000
22 -18.3471 2.00000
23 -18.3193 2.00000
24 -18.3077 2.00000
25 -18.2910 2.00000
26 -18.2603 2.00000
27 -18.2229 2.00000
28 -18.2004 2.00000
29 -18.1696 2.00000
30 -18.1351 2.00000
31 -18.1084 2.00000
32 -18.0863 2.00000
33 -18.0803 2.00000
34 -18.0471 2.00000
35 -18.0036 2.00000
36 -17.9710 2.00000
37 -17.9504 2.00000
38 -17.9342 2.00000
39 -17.9178 2.00000
40 -17.8996 2.00000
41 -17.8444 2.00000
42 -17.8282 2.00000
43 -17.7834 2.00000
44 -17.7574 2.00000
45 -17.7483 2.00000
46 -17.7056 2.00000
47 -17.6935 2.00000
48 -17.6572 2.00000
49 -17.6415 2.00000
50 -17.6361 2.00000
51 -17.6120 2.00000
52 -17.6013 2.00000
53 -17.5781 2.00000
54 -17.5713 2.00000
55 -17.5524 2.00000
56 -17.5411 2.00000
57 -17.5113 2.00000
58 -17.4939 2.00000
59 -17.4804 2.00000
60 -17.4623 2.00000
61 -17.4180 2.00000
62 -17.4156 2.00000
63 -17.4020 2.00000
64 -17.3746 2.00000
65 -17.3488 2.00000
66 -17.3230 2.00000
67 -17.2961 2.00000
68 -17.2879 2.00000
69 -17.2834 2.00000
70 -17.2789 2.00000
71 -17.2588 2.00000
72 -17.2501 2.00000
73 -17.2425 2.00000
74 -17.2238 2.00000
75 -17.2155 2.00000
76 -17.1973 2.00000
77 -17.1891 2.00000
78 -17.1702 2.00000
79 -17.1581 2.00000
80 -17.1491 2.00000
81 -17.1371 2.00000
82 -17.1253 2.00000
83 -17.1090 2.00000
84 -17.1029 2.00000
85 -17.0857 2.00000
86 -17.0798 2.00000
87 -17.0711 2.00000
88 -17.0616 2.00000
89 -17.0600 2.00000
90 -17.0485 2.00000
91 -17.0431 2.00000
92 -17.0393 2.00000
93 -17.0277 2.00000
94 -17.0142 2.00000
95 -17.0078 2.00000
96 -16.9928 2.00000
97 -16.9877 2.00000
98 -16.9790 2.00000
99 -16.9731 2.00000
100 -16.9600 2.00000
101 -16.9563 2.00000
102 -16.9466 2.00000
103 -16.9365 2.00000
104 -16.9251 2.00000
105 -16.9219 2.00000
106 -16.9094 2.00000
107 -16.9060 2.00000
108 -16.9008 2.00000
109 -16.8913 2.00000
110 -16.8865 2.00000
111 -16.8747 2.00000
112 -16.8697 2.00000
113 -16.8563 2.00000
114 -16.8510 2.00000
115 -16.8314 2.00000
116 -16.8188 2.00000
117 -16.7961 2.00000
118 -16.7807 2.00000
119 -16.7763 2.00000
120 -16.7545 2.00000
121 -16.7305 2.00000
122 -16.7290 2.00000
123 -16.7190 2.00000
124 -16.7122 2.00000
125 -16.6789 2.00000
126 -16.6677 2.00000
127 -16.6615 2.00000
128 -16.6289 2.00000
129 -16.6055 2.00000
130 -16.5765 2.00000
131 -16.5254 2.00000
132 -16.5035 2.00000
133 -16.4884 2.00000
134 -16.4531 2.00000
135 -16.4333 2.00000
136 -10.4804 2.00000
137 -10.3747 2.00000
138 -10.3438 2.00000
139 -10.2575 2.00000
140 -10.1580 2.00000
141 -10.0511 2.00000
142 -9.9691 2.00000
143 -9.9293 2.00000
144 -9.8321 2.00000
145 -8.9980 2.00000
146 -8.6289 2.00000
147 -8.5561 2.00000
148 -8.5351 2.00000
149 -8.4736 2.00000
150 -8.4106 2.00000
151 -8.3246 2.00000
152 -8.2712 2.00000
153 -8.2412 2.00000
154 -8.2025 2.00000
155 -8.1473 2.00000
156 -8.0842 2.00000
157 -8.0726 2.00000
158 -8.0539 2.00000
159 -8.0401 2.00000
160 -7.9877 2.00000
161 -7.9654 2.00000
162 -7.9080 2.00000
163 -7.8648 2.00000
164 -7.7827 2.00000
165 -7.7217 2.00000
166 -7.7070 2.00000
167 -7.6575 2.00000
168 -7.6361 2.00000
169 -7.6239 2.00000
170 -7.5739 2.00000
171 -7.5272 2.00000
172 -7.4632 2.00000
173 -7.4268 2.00000
174 -7.3313 2.00000
175 -7.2884 2.00000
176 -7.1226 2.00000
177 -7.1029 2.00000
178 -7.0774 2.00000
179 -7.0323 2.00000
180 -6.9889 2.00000
181 -6.9480 2.00000
182 -6.9318 2.00000
183 -6.8483 2.00000
184 -6.7832 2.00000
185 -6.7269 2.00000
186 -6.5722 2.00000
187 -6.4858 2.00000
188 -6.4729 2.00000
189 -6.4355 2.00000
190 -6.3665 2.00000
191 -6.3201 2.00000
192 -6.2855 2.00000
193 -6.2758 2.00000
194 -6.2510 2.00000
195 -6.2252 2.00000
196 -6.2072 2.00000
197 -6.1318 2.00000
198 -6.0839 2.00000
199 -6.0721 2.00000
200 -6.0342 2.00000
201 -6.0093 2.00000
202 -6.0034 2.00000
203 -5.9740 2.00000
204 -5.9117 2.00000
205 -5.9094 2.00000
206 -5.8760 2.00000
207 -5.8232 2.00000
208 -5.7912 2.00000
209 -5.7432 2.00000
210 -5.7205 2.00000
211 -5.6633 2.00000
212 -5.5770 2.00000
213 -5.5256 2.00000
214 -5.4981 2.00000
215 -5.4702 2.00000
216 -5.4393 2.00000
217 -5.3579 2.00000
218 -5.3273 2.00000
219 -5.3144 2.00000
220 -5.2697 2.00000
221 -5.2530 2.00000
222 -5.2359 2.00000
223 -5.2303 2.00000
224 -5.1952 2.00000
225 -5.1883 2.00000
226 -5.1738 2.00000
227 -5.1532 2.00000
228 -5.1443 2.00000
229 -5.1303 2.00000
230 -5.1212 2.00000
231 -5.1007 2.00000
232 -5.0829 2.00000
233 -5.0685 2.00000
234 -5.0461 2.00000
235 -5.0386 2.00000
236 -5.0275 2.00000
237 -5.0077 2.00000
238 -5.0028 2.00000
239 -4.9881 2.00000
240 -4.9826 2.00000
241 -4.9614 2.00000
242 -4.9550 2.00000
243 -4.9307 2.00000
244 -4.9160 2.00000
245 -4.9090 2.00000
246 -4.8941 2.00000
247 -4.8819 2.00000
248 -4.8721 2.00000
249 -4.8628 2.00000
250 -4.8554 2.00000
251 -4.8513 2.00000
252 -4.8387 2.00000
253 -4.8239 2.00000
254 -4.8136 2.00000
255 -4.8102 2.00000
256 -4.8044 2.00000
257 -4.7975 2.00000
258 -4.7815 2.00000
259 -4.7608 2.00000
260 -4.7527 2.00000
261 -4.7384 2.00000
262 -4.7253 2.00000
263 -4.7174 2.00000
264 -4.7029 2.00000
265 -4.7006 2.00000
266 -4.6782 2.00000
267 -4.6607 2.00000
268 -4.6600 2.00000
269 -4.6320 2.00000
270 -4.6217 2.00000
271 -4.6140 2.00000
272 -4.5768 2.00000
273 -4.5673 2.00000
274 -4.5181 2.00000
275 -4.4611 2.00000
276 -4.4252 2.00000
277 -4.3983 2.00000
278 -4.3623 2.00000
279 -4.3413 2.00000
280 -3.5745 2.00000
281 -3.5270 2.00000
282 -3.4758 2.00000
283 -3.3949 2.00000
284 -3.3837 2.00000
285 -3.3432 2.00000
286 -3.3156 2.00000
287 -3.2588 2.00000
288 -3.2505 2.00000
289 -3.2257 2.00000
290 -3.1858 2.00000
291 -3.1738 2.00000
292 -3.1472 2.00000
293 -3.1228 2.00000
294 -3.1069 2.00000
295 -3.0846 2.00000
296 -3.0506 2.00000
297 -3.0260 2.00000
298 -2.9978 2.00000
299 -2.9851 2.00000
300 -2.9601 2.00000
301 -2.9472 2.00000
302 -2.9085 2.00000
303 -2.8962 2.00000
304 -2.8716 2.00000
305 -2.8576 2.00000
306 -2.8499 2.00000
307 -2.8296 2.00000
308 -2.8213 2.00000
309 -2.8055 2.00000
310 -2.7774 2.00000
311 -2.7683 2.00000
312 -2.7467 2.00000
313 -2.7414 2.00000
314 -2.7335 2.00000
315 -2.7242 2.00000
316 -2.7097 2.00000
317 -2.6970 2.00000
318 -2.6783 2.00000
319 -2.6639 2.00000
320 -2.6592 2.00000
321 -2.6485 2.00000
322 -2.6270 2.00000
323 -2.6128 2.00000
324 -2.6042 2.00000
325 -2.5926 2.00000
326 -2.5802 2.00000
327 -2.5771 2.00000
328 -2.5589 2.00000
329 -2.5387 2.00000
330 -2.5374 2.00000
331 -2.5300 2.00000
332 -2.4998 2.00000
333 -2.4697 2.00000
334 -2.4657 2.00000
335 -2.4540 2.00000
336 -2.4372 2.00000
337 -2.4348 2.00000
338 -2.4275 2.00000
339 -2.4118 2.00000
340 -2.3888 2.00000
341 -2.3846 2.00000
342 -2.3683 2.00000
343 -2.3590 2.00000
344 -2.3457 2.00000
345 -2.3324 2.00000
346 -2.3238 2.00000
347 -2.3158 2.00000
348 -2.3111 2.00000
349 -2.3009 2.00000
350 -2.2942 2.00000
351 -2.2742 2.00000
352 -2.2666 2.00000
353 -2.2521 2.00000
354 -2.2408 2.00000
355 -2.2260 2.00000
356 -2.2146 2.00000
357 -2.2002 2.00000
358 -2.1914 2.00000
359 -2.1790 2.00000
360 -2.1658 2.00000
361 -2.1345 2.00000
362 -2.1266 2.00000
363 -2.1146 2.00000
364 -2.1002 2.00000
365 -2.0866 2.00000
366 -2.0823 2.00000
367 -2.0567 2.00000
368 -2.0399 2.00000
369 -2.0252 2.00000
370 -1.9979 2.00000
371 -1.9901 2.00000
372 -1.9820 2.00000
373 -1.9665 2.00000
374 -1.9567 2.00000
375 -1.9396 2.00000
376 -1.9299 2.00000
377 -1.9040 2.00000
378 -1.9023 2.00000
379 -1.8817 2.00000
380 -1.8776 2.00000
381 -1.8660 2.00000
382 -1.8454 2.00000
383 -1.8386 2.00000
384 -1.8276 2.00000
385 -1.8138 2.00000
386 -1.7982 2.00000
387 -1.7920 2.00000
388 -1.7889 2.00000
389 -1.7662 2.00000
390 -1.7538 2.00000
391 -1.7464 2.00000
392 -1.7379 2.00000
393 -1.7286 2.00000
394 -1.7251 2.00000
395 -1.7115 2.00000
396 -1.6974 2.00000
397 -1.6815 2.00000
398 -1.6680 2.00000
399 -1.6443 2.00000
400 -1.6329 2.00000
401 -1.6228 2.00000
402 -1.6175 2.00000
403 -1.6035 2.00000
404 -1.5949 2.00000
405 -1.5904 2.00000
406 -1.5718 2.00000
407 -1.5620 2.00000
408 -1.5585 2.00000
409 -1.5452 2.00000
410 -1.5397 2.00000
411 -1.5294 2.00000
412 -1.5276 2.00000
413 -1.5105 2.00000
414 -1.4984 2.00000
415 -1.4919 2.00000
416 -1.4699 2.00000
417 -1.4675 2.00000
418 -1.4573 2.00000
419 -1.4408 2.00000
420 -1.4344 2.00000
421 -1.4279 2.00000
422 -1.4169 2.00000
423 -1.4073 2.00000
424 -1.3950 2.00000
425 -1.3846 2.00000
426 -1.3640 2.00000
427 -1.3544 2.00000
428 -1.3436 2.00000
429 -1.3425 2.00000
430 -1.3276 2.00000
431 -1.3240 2.00000
432 -1.3162 2.00000
433 -1.3086 2.00000
434 -1.2899 2.00000
435 -1.2721 2.00000
436 -1.2617 2.00000
437 -1.2563 2.00000
438 -1.2458 2.00000
439 -1.2323 2.00000
440 -1.2239 2.00000
441 -1.2074 2.00000
442 -1.1985 2.00000
443 -1.1924 2.00000
444 -1.1758 2.00000
445 -1.1719 2.00000
446 -1.1445 2.00000
447 -1.1374 2.00000
448 -1.1302 2.00000
449 -1.1205 2.00000
450 -1.1134 2.00000
451 -1.0988 2.00000
452 -1.0892 2.00000
453 -1.0766 2.00000
454 -1.0715 2.00000
455 -1.0608 2.00000
456 -1.0533 2.00000
457 -1.0324 2.00000
458 -1.0258 2.00000
459 -1.0206 2.00000
460 -1.0055 2.00000
461 -0.9985 2.00000
462 -0.9914 2.00000
463 -0.9694 2.00000
464 -0.9571 2.00000
465 -0.9559 2.00000
466 -0.9439 2.00000
467 -0.9346 2.00000
468 -0.9291 2.00000
469 -0.9117 2.00000
470 -0.9069 2.00000
471 -0.8890 2.00000
472 -0.8815 2.00000
473 -0.8736 2.00000
474 -0.8692 2.00000
475 -0.8625 2.00000
476 -0.8357 2.00000
477 -0.8263 2.00000
478 -0.8139 2.00000
479 -0.8094 2.00000
480 -0.8015 2.00000
481 -0.7956 2.00000
482 -0.7832 2.00000
483 -0.7621 2.00000
484 -0.7561 2.00000
485 -0.7514 2.00000
486 -0.7386 2.00000
487 -0.7264 2.00000
488 -0.7041 2.00000
489 -0.7025 2.00000
490 -0.6933 2.00000
491 -0.6846 2.00000
492 -0.6789 2.00000
493 -0.6685 2.00000
494 -0.6442 2.00000
495 -0.6407 2.00000
496 -0.6255 2.00000
497 -0.6210 2.00000
498 -0.6080 2.00000
499 -0.6016 2.00000
500 -0.5931 2.00000
501 -0.5818 2.00000
502 -0.5668 2.00000
503 -0.5540 2.00000
504 -0.5522 2.00000
505 -0.5391 2.00000
506 -0.5326 2.00000
507 -0.5208 2.00000
508 -0.4967 2.00000
509 -0.4954 2.00000
510 -0.4874 2.00000
511 -0.4822 2.00000
512 -0.4678 2.00000
513 -0.4500 2.00000
514 -0.4468 2.00000
515 -0.4279 2.00000
516 -0.4226 2.00000
517 -0.4158 2.00000
518 -0.4136 2.00000
519 -0.4031 2.00000
520 -0.3883 2.00000
521 -0.3847 2.00000
522 -0.3735 2.00000
523 -0.3511 2.00000
524 -0.3387 2.00000
525 -0.3259 2.00000
526 -0.3159 2.00000
527 -0.3065 2.00000
528 -0.2839 2.00000
529 -0.2757 2.00000
530 -0.2750 2.00000
531 -0.2540 2.00000
532 -0.2471 2.00000
533 -0.2408 2.00000
534 -0.2378 2.00000
535 -0.2183 2.00000
536 -0.2102 2.00000
537 -0.2041 2.00000
538 -0.1924 2.00000
539 -0.1764 2.00000
540 -0.1681 2.00000
541 -0.1649 2.00000
542 -0.1512 2.00000
543 -0.1394 2.00000
544 -0.1205 2.00000
545 -0.1025 2.00001
546 -0.0887 2.00001
547 -0.0836 2.00001
548 -0.0715 2.00002
549 -0.0635 2.00002
550 -0.0458 2.00004
551 -0.0323 2.00006
552 -0.0306 2.00006
553 -0.0086 2.00011
554 -0.0009 2.00014
555 0.0170 2.00023
556 0.0303 2.00034
557 0.0429 2.00047
558 0.0567 2.00067
559 0.0919 2.00157
560 0.1006 2.00192
561 0.1060 2.00217
562 0.1248 2.00328
563 0.1456 2.00506
564 0.1642 2.00727
565 0.1999 2.01379
566 0.2397 2.02546
567 0.2806 2.04234
568 0.2960 2.04941
569 0.3673 2.07083
570 0.3854 2.06685
571 0.4071 2.05205
572 0.4320 2.01720
573 0.4454 1.98867
574 0.4638 1.93681
575 0.4728 1.90581
576 0.4959 1.80733
577 4.9949 -0.00000
578 5.7317 -0.00000
579 5.8141 -0.00000
580 5.8472 -0.00000
581 5.9804 0.00000
582 6.0333 0.00000
583 6.2532 0.00000
584 6.2559 0.00000
585 6.3668 0.00000
586 6.4359 0.00000
587 6.5410 0.00000
588 6.5544 0.00000
589 6.6541 0.00000
590 6.6768 0.00000
591 6.7814 0.00000
592 6.8086 0.00000
593 6.8272 0.00000
594 6.8889 0.00000
595 6.9392 0.00000
596 7.0162 0.00000
597 7.1155 0.00000
598 7.1934 0.00000
599 7.2090 0.00000
600 7.2495 0.00000
601 7.2723 0.00000
602 7.3554 0.00000
603 7.4037 0.00000
604 7.4079 0.00000
605 7.4722 0.00000
606 7.5114 0.00000
607 7.5281 0.00000
608 7.5748 0.00000
609 7.5962 0.00000
610 7.6502 0.00000
611 7.6733 0.00000
612 7.7027 0.00000
613 7.7164 0.00000
614 7.7765 0.00000
615 7.7840 0.00000
616 7.8135 0.00000
617 7.8400 0.00000
618 7.9046 0.00000
619 7.9133 0.00000
620 7.9837 0.00000
621 7.9967 0.00000
622 8.0071 0.00000
623 8.0368 0.00000
624 8.0531 0.00000
625 8.0894 0.00000
626 8.1273 0.00000
627 8.1324 0.00000
628 8.1619 0.00000
629 8.1805 0.00000
630 8.2275 0.00000
631 8.2432 0.00000
632 8.2727 0.00000
633 8.2784 0.00000
634 8.3045 0.00000
635 8.3276 0.00000
636 8.3564 0.00000
637 8.3644 0.00000
638 8.4037 0.00000
639 8.4144 0.00000
640 8.4522 0.00000
641 8.4863 0.00000
642 8.4956 0.00000
643 8.5169 0.00000
644 8.5615 0.00000
645 8.5776 0.00000
646 8.6073 0.00000
647 8.6321 0.00000
648 8.6363 0.00000
649 8.6477 0.00000
650 8.6852 0.00000
651 8.7159 0.00000
652 8.7335 0.00000
653 8.7810 0.00000
654 8.8069 0.00000
655 8.8259 0.00000
656 8.8424 0.00000
657 8.8555 0.00000
658 8.8820 0.00000
659 8.9187 0.00000
660 8.9348 0.00000
661 8.9437 0.00000
662 8.9746 0.00000
663 8.9849 0.00000
664 9.0056 0.00000
665 9.0209 0.00000
666 9.0565 0.00000
667 9.0904 0.00000
668 9.1130 0.00000
669 9.1223 0.00000
670 9.1439 0.00000
671 9.1521 0.00000
672 9.1606 0.00000
673 9.1955 0.00000
674 9.2080 0.00000
675 9.2336 0.00000
676 9.2480 0.00000
677 9.2835 0.00000
678 9.2915 0.00000
679 9.3150 0.00000
680 9.3244 0.00000
681 9.3319 0.00000
682 9.3496 0.00000
683 9.3838 0.00000
684 9.3872 0.00000
685 9.4230 0.00000
686 9.4349 0.00000
687 9.4435 0.00000
688 9.4601 0.00000
689 9.4658 0.00000
690 9.4747 0.00000
691 9.4959 0.00000
692 9.5131 0.00000
693 9.5285 0.00000
694 9.5536 0.00000
695 9.5664 0.00000
696 9.5968 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.920 26.401 0.008 0.000 0.007 0.015 0.000 0.013
26.401 36.844 0.011 0.000 0.009 0.021 0.000 0.017
0.008 0.011 4.234 -0.000 0.001 7.895 -0.001 0.002
0.000 0.000 -0.000 4.237 0.001 -0.001 7.899 0.002
0.007 0.009 0.001 0.001 4.235 0.002 0.002 7.896
0.015 0.021 7.895 -0.001 0.002 14.731 -0.002 0.003
0.000 0.000 -0.001 7.899 0.002 -0.002 14.739 0.003
0.013 0.017 0.002 0.002 7.896 0.003 0.003 14.733
total augmentation occupancy for first ion, spin component: 1
12.489 -6.562 -0.772 -0.237 -0.575 0.315 0.097 0.234
-6.562 3.582 0.447 0.142 0.323 -0.179 -0.057 -0.131
-0.772 0.447 5.826 0.143 0.051 -1.908 -0.052 -0.023
-0.237 0.142 0.143 5.924 -0.025 -0.051 -1.957 0.003
-0.575 0.323 0.051 -0.025 5.569 -0.023 0.004 -1.812
0.315 -0.179 -1.908 -0.051 -0.023 0.645 0.020 0.010
0.097 -0.057 -0.052 -1.957 0.004 0.020 0.665 -0.000
0.234 -0.131 -0.023 0.003 -1.812 0.010 -0.000 0.609
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13985.32937-13762.65245-11823.51565 220.06939 426.79815 241.29799
Hartree 8998.53124 9179.21522 9854.65602 32.12111 203.45661 110.40314
E(xc) -5273.12723 -5272.16422 -5270.74784 0.41682 0.37560 0.06340
Local -11771.31518-12161.02973-14655.96276 -223.84020 -602.53626 -335.94335
n-local -1167.50096 -1187.68202 -1144.02712 7.02071 3.64479 4.05548
augment 581.85551 584.37619 577.48623 -1.80264 -1.48045 -0.92764
Kinetic 20982.92127 20989.97547 20879.52350 -38.79716 -38.18993 -23.64402
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -205.3187238 -201.3155519 -153.9416227 -4.8119714 -7.9314848 -4.6950067
in kB -102.9902893 -100.9822511 -77.2189305 -2.4137415 -3.9785262 -2.3550706
external PRESSURE = -93.7304903 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.164E+02 -.462E+02 0.644E+01 0.133E+02 0.426E+02 -.704E+01 0.314E+01 0.358E+01 0.102E+01 -.128E-02 -.815E-03 -.173E-02
-.209E+02 0.245E+01 -.120E+02 0.170E+02 0.179E+00 0.114E+02 0.325E+01 -.257E+01 0.983E+00 -.939E-03 0.270E-03 0.453E-02
0.438E+02 -.318E+02 0.118E+02 -.401E+02 0.271E+02 -.102E+02 -.307E+01 0.418E+01 -.848E+00 -.761E-03 -.136E-02 -.475E-03
0.178E+02 0.230E+02 -.135E+02 -.178E+02 -.198E+02 0.142E+02 0.773E+00 -.313E+01 0.592E+00 -.191E-03 -.108E-02 0.259E-02
0.285E+02 -.400E+02 0.323E+02 -.313E+02 0.338E+02 -.357E+02 0.131E+01 0.611E+01 0.326E+01 0.649E-03 -.908E-03 0.307E-03
-.162E+02 -.232E+02 0.373E+02 0.859E+01 0.300E+02 -.415E+02 0.785E+01 -.534E+01 0.399E+01 -.185E-02 0.163E-02 -.313E-02
0.385E+02 0.858E+01 0.116E+02 -.335E+02 -.944E+01 -.103E+02 -.496E+01 0.557E+00 -.784E+00 0.135E-02 -.278E-02 0.215E-03
-.562E+01 0.563E+02 -.288E+02 0.301E+01 -.590E+02 0.292E+02 0.342E+01 0.374E+01 -.564E+00 -.107E-02 -.200E-02 -.240E-02
-.364E+02 -.230E+01 0.186E+01 0.317E+02 0.482E-01 -.270E+01 0.356E+01 0.150E+01 -.739E+00 -.891E-03 -.503E-03 -.293E-03
0.441E+02 0.260E+02 -.471E+02 -.453E+02 -.218E+02 0.506E+02 0.165E+00 -.385E+01 -.315E+01 -.817E-04 -.277E-03 0.170E-02
0.531E+02 -.111E+02 0.711E+01 -.470E+02 0.103E+02 -.624E+01 -.534E+01 0.116E+00 0.640E-01 -.319E-03 0.211E-02 0.634E-03
0.118E+02 0.350E+02 -.749E+01 -.114E+02 -.321E+02 0.745E+01 -.856E+00 -.297E+01 -.240E+00 -.145E-04 0.115E-02 0.225E-02
-.815E+02 0.178E+02 0.298E+02 0.822E+02 -.173E+02 -.311E+02 -.119E+01 -.205E+01 0.592E+00 0.159E-02 -.247E-02 0.112E-02
0.443E+01 0.491E+02 -.451E+01 -.387E+01 -.466E+02 0.322E+01 -.175E+01 -.341E+01 0.127E+01 0.472E-03 -.261E-02 -.182E-02
0.181E+02 -.292E+01 0.406E+01 -.154E+02 0.194E+01 -.455E+01 -.907E-01 0.179E+01 -.438E+00 0.134E-02 -.367E-03 -.106E-02
0.270E+02 0.359E+02 0.265E+01 -.249E+02 -.328E+02 -.187E+01 -.158E+01 -.353E+01 -.553E+00 0.234E-03 -.140E-02 -.163E-02
-.438E+02 -.238E+02 0.260E+02 0.476E+02 0.219E+02 -.273E+02 -.240E+01 0.226E+01 0.161E+01 -.175E-02 0.524E-03 0.119E-02
0.235E+01 0.276E+02 -.412E+02 -.833E+01 -.206E+02 0.443E+02 0.528E+01 -.601E+01 -.283E+01 0.431E-03 0.382E-03 0.694E-04
0.172E+02 -.212E+02 -.169E+02 -.166E+02 0.194E+02 0.146E+02 0.257E-01 0.162E+01 0.373E+01 -.189E-02 -.179E-03 0.146E-02
0.516E+02 0.131E+02 -.226E+02 -.473E+02 -.125E+02 0.189E+02 -.266E+01 0.803E+00 0.315E+01 -.963E-03 -.418E-03 0.181E-02
-.582E+02 -.210E+02 0.487E+02 0.620E+02 0.197E+02 -.462E+02 -.324E+01 0.103E+01 -.313E+01 0.869E-03 0.150E-02 -.178E-02
0.226E+02 0.336E+02 -.537E+02 -.271E+02 -.245E+02 0.536E+02 0.411E+01 -.810E+01 -.714E+00 -.514E-03 0.112E-02 -.134E-03
-.501E+01 -.426E+02 0.108E+02 0.258E+01 0.403E+02 -.102E+02 0.457E+01 0.286E+01 -.164E+01 0.470E-03 0.450E-02 -.102E-02
0.409E+02 0.111E+02 -.127E+02 -.370E+02 -.988E+01 0.114E+02 -.247E+01 -.309E+01 -.186E+01 -.681E-03 0.317E-02 -.174E-02
-.402E+02 -.445E+02 0.650E+01 0.356E+02 0.407E+02 -.772E+01 0.504E+01 0.291E+01 0.217E+01 0.965E-03 0.491E-03 -.930E-03
-.443E+02 0.103E+02 0.865E+01 0.402E+02 -.729E+01 -.672E+01 0.341E+01 -.243E+01 -.179E+01 0.112E-03 -.140E-02 0.127E-02
0.255E+02 -.289E+02 0.425E+01 -.222E+02 0.244E+02 -.496E+01 -.305E+01 0.471E+01 0.130E+01 0.107E-02 -.432E-04 0.193E-03
0.157E+02 0.315E+02 0.143E+01 -.135E+02 -.274E+02 -.532E+00 -.150E+01 -.387E+01 0.531E+00 0.302E-03 -.120E-02 0.114E-02
-.921E+01 -.428E+02 -.123E+02 0.835E+01 0.396E+02 0.120E+02 0.717E+00 0.301E+01 0.142E+01 -.638E-03 -.691E-04 0.562E-03
-.205E+02 -.233E+02 0.491E+02 0.138E+02 0.284E+02 -.528E+02 0.596E+01 -.396E+01 0.351E+01 0.149E-02 0.104E-02 -.116E-02
0.384E+02 -.338E+01 0.357E+01 -.348E+02 0.158E+01 -.232E+01 -.281E+01 0.980E+00 -.928E+00 -.974E-03 -.185E-02 -.886E-03
0.128E+02 0.707E+02 -.397E+02 -.125E+02 -.731E+02 0.384E+02 -.432E+00 0.295E+01 0.211E+01 0.170E-03 -.813E-03 -.934E-03
-.472E+02 -.133E+02 -.105E+02 0.428E+02 0.107E+02 0.963E+01 0.363E+01 0.309E+01 -.368E+00 0.218E-02 -.996E-03 -.753E-03
0.109E+02 0.334E+02 -.652E+01 -.864E+01 -.309E+02 0.448E+01 -.351E+01 -.255E+01 0.294E+01 -.126E-02 -.111E-02 0.644E-03
-.156E+02 -.894E+01 -.346E+02 0.199E+02 0.376E+01 0.381E+02 -.339E+01 0.454E+01 -.373E+01 0.833E-03 0.173E-02 0.143E-02
0.554E+02 0.129E+02 0.333E+02 -.588E+02 -.133E+02 -.335E+02 0.262E+01 0.248E+00 0.993E-01 0.669E-03 0.279E-02 0.201E-03
-.271E+02 0.312E+01 -.472E+01 0.248E+02 -.510E+01 0.322E+01 0.189E+01 0.123E+01 0.433E+00 -.147E-02 -.695E-03 0.102E-02
-.278E+02 0.396E+02 -.120E+01 0.256E+02 -.378E+02 0.233E+01 0.180E+01 -.307E+01 -.170E+01 0.480E-03 -.166E-02 0.665E-03
0.190E+02 -.223E+02 -.131E+01 -.172E+02 0.194E+02 0.725E+00 -.882E+00 0.274E+01 0.109E+01 -.276E-04 -.543E-03 -.253E-02
0.189E+02 0.419E+02 0.419E+01 -.166E+02 -.377E+02 -.351E+01 -.188E+01 -.471E+01 -.906E+00 -.424E-03 -.113E-02 0.272E-03
-.196E+02 -.387E+02 0.155E+01 0.175E+02 0.335E+02 -.112E+01 0.324E+01 0.436E+01 0.670E+00 0.159E-02 -.231E-03 0.151E-02
-.259E+02 0.213E+02 -.121E+01 0.219E+02 -.192E+02 0.546E+00 0.317E+01 -.171E+01 0.110E+01 -.118E-02 0.180E-02 -.168E-02
0.864E+00 -.113E+02 -.188E+01 -.174E+01 0.114E+02 0.191E+01 0.929E+00 -.687E+00 0.164E+00 0.287E-03 -.427E-03 0.208E-02
0.364E+02 0.143E+02 -.137E+02 -.324E+02 -.121E+02 0.120E+02 -.206E+01 -.193E+01 0.762E+00 0.178E-02 -.580E-03 0.169E-02
-.115E+02 -.299E+02 0.161E+01 0.104E+02 0.265E+02 -.187E+01 0.171E+01 0.312E+01 0.107E+00 -.258E-04 0.965E-03 -.183E-02
-.316E+02 0.247E+02 -.581E+01 0.288E+02 -.210E+02 0.543E+01 0.317E+01 -.327E+01 0.679E+00 0.158E-02 0.355E-03 0.161E-02
-.101E+02 -.399E+02 -.199E+01 0.730E+01 0.377E+02 0.177E+01 0.340E+01 0.270E+01 -.444E+00 -.739E-03 0.251E-02 -.173E-02
0.182E+02 0.261E+01 -.432E+01 -.153E+02 -.500E+00 0.418E+01 -.114E+01 -.315E+01 -.225E+00 0.910E-03 0.216E-02 -.147E-02
-.270E+02 -.330E+02 0.111E+02 0.248E+02 0.309E+02 -.114E+02 0.341E+01 0.241E+01 0.888E+00 0.106E-02 -.346E-03 -.492E-03
-.713E+02 -.104E+01 -.280E+02 0.735E+02 0.105E+01 0.283E+02 -.296E+01 0.126E+01 0.267E+00 0.102E-02 -.223E-02 0.163E-02
0.270E+02 -.367E+02 0.388E+01 -.235E+02 0.321E+02 -.457E+01 -.240E+01 0.402E+01 0.456E+00 0.132E-03 -.106E-02 -.159E-02
-.178E+02 0.311E+02 0.397E+01 0.162E+02 -.278E+02 -.198E+01 0.283E+01 -.329E+01 -.101E+01 -.549E-03 -.286E-02 0.192E-04
-.150E+02 -.331E+02 -.447E+01 0.156E+02 0.300E+02 0.470E+01 -.612E+00 0.208E+01 -.990E+00 0.578E-03 -.975E-03 0.459E-03
-.130E+02 -.500E+02 0.453E+02 0.735E+01 0.532E+02 -.472E+02 0.550E+01 -.324E+01 0.226E+01 -.360E-03 0.113E-02 -.522E-03
0.235E+02 0.763E+01 0.703E+01 -.201E+02 -.916E+01 -.471E+01 -.285E+01 0.553E+00 -.203E+01 -.212E-03 -.307E-02 0.695E-03
-.427E+01 0.747E+02 -.267E+02 0.414E+01 -.767E+02 0.267E+02 0.838E-01 0.305E+01 -.185E+00 0.112E-02 -.192E-02 -.338E-03
-.369E+02 0.280E+01 -.979E+01 0.331E+02 -.349E+01 0.808E+01 0.273E+01 -.347E+00 -.105E+00 -.121E-02 -.645E-04 -.427E-03
-.744E+01 0.370E+02 -.451E+01 0.948E+01 -.356E+02 0.371E+01 -.191E+01 -.241E+01 0.104E+01 0.122E-02 -.120E-02 0.132E-02
0.227E+02 -.117E+02 0.171E+01 -.204E+02 0.109E+02 -.250E+01 -.260E+01 0.635E+00 0.125E+01 -.415E-03 0.159E-02 -.521E-03
0.609E+01 0.471E+02 0.147E+02 -.497E+01 -.432E+02 -.134E+02 -.109E+01 -.433E+01 -.722E+00 -.555E-03 0.229E-02 -.117E-02
-.492E+02 0.139E+01 -.836E+01 0.444E+02 -.303E+01 0.682E+01 0.456E+01 0.104E+01 -.232E+00 -.451E-03 -.159E-02 0.392E-03
-.114E+02 0.261E+02 -.115E+01 0.114E+02 -.261E+02 0.135E+01 -.137E+01 -.144E+01 -.350E+00 -.840E-03 -.266E-02 -.495E-03
0.263E+02 -.322E+02 -.168E+02 -.233E+02 0.285E+02 0.156E+02 -.250E+01 0.331E+01 0.105E+01 -.830E-03 0.339E-03 -.170E-03
0.200E+02 0.506E+02 -.377E+01 -.181E+02 -.451E+02 0.523E+01 -.247E+01 -.593E+01 -.352E+00 -.235E-03 -.604E-03 0.167E-02
-.509E+02 -.155E+02 0.327E+02 0.554E+02 0.146E+02 -.323E+02 -.288E+01 0.114E+01 -.170E+00 0.342E-03 0.483E-03 0.163E-02
-.414E+02 0.140E+02 0.923E+01 0.381E+02 -.122E+02 -.843E+01 0.371E+01 -.180E+01 0.795E+00 0.398E-03 0.261E-02 -.155E-02
-.752E+01 -.179E+02 0.200E+01 0.624E+01 0.164E+02 -.218E+01 0.211E+01 0.274E+00 0.582E+00 0.121E-02 -.713E-03 0.137E-02
0.337E+02 0.107E+02 -.318E+01 -.296E+02 -.714E+01 0.234E+01 -.311E+01 -.246E+01 0.240E+00 -.356E-03 0.138E-02 0.546E-03
-.161E+02 -.304E+02 -.251E+01 0.150E+02 0.282E+02 0.265E+01 0.991E+00 0.291E+01 -.124E+00 -.398E-03 0.292E-02 -.197E-02
0.101E+02 0.710E+01 -.492E+02 -.150E+02 -.135E+01 0.508E+02 0.478E+01 -.554E+01 0.638E+00 -.772E-03 0.113E-02 0.202E-02
0.627E+01 -.496E+02 -.141E+02 -.582E+01 0.462E+02 0.123E+02 -.501E-01 0.328E+01 0.157E+01 -.148E-03 0.203E-02 -.545E-03
0.502E+02 0.292E+02 -.810E+01 -.459E+02 -.237E+02 0.732E+01 -.217E+01 -.700E+01 0.309E+00 -.166E-03 0.269E-02 -.544E-03
0.158E+02 -.564E+02 -.808E+02 -.170E+02 0.661E+02 0.954E+02 0.840E+00 -.105E+02 -.133E+02 -.271E-02 -.151E-02 0.859E-05
0.275E+02 0.179E+02 0.402E+02 -.329E+02 -.323E+02 -.541E+02 0.580E+01 0.151E+02 0.138E+02 -.842E-03 -.144E-02 0.510E-02
-.229E+01 -.387E+02 0.991E+02 0.883E+01 0.500E+02 -.114E+03 -.687E+01 -.124E+02 0.146E+02 -.203E-02 -.254E-02 -.276E-02
0.273E+02 0.173E+02 -.125E+03 -.271E+02 -.262E+02 0.140E+03 0.403E+00 0.106E+02 -.141E+02 0.534E-03 -.110E-02 0.475E-02
0.276E+02 -.409E+01 0.911E+02 -.370E+02 0.557E+01 -.106E+03 0.116E+02 -.821E+00 0.134E+02 0.624E-03 0.993E-04 0.170E-02
0.676E+02 0.196E+02 -.931E+02 -.852E+02 -.255E+02 0.108E+03 0.169E+02 0.633E+01 -.150E+02 -.328E-03 -.218E-02 0.195E-02
0.354E+01 -.695E+02 -.623E+02 0.101E+02 0.787E+02 0.732E+02 -.138E+02 -.937E+01 -.109E+02 -.534E-03 0.310E-03 0.389E-02
-.105E+02 -.840E+02 -.437E+02 0.166E+02 0.928E+02 0.584E+02 -.616E+01 -.945E+01 -.144E+02 0.338E-03 0.447E-02 -.112E-02
0.141E+02 0.597E+00 0.886E+02 -.141E+02 0.562E+01 -.103E+03 0.459E+00 -.839E+01 0.130E+02 0.134E-02 -.281E-02 0.264E-02
0.659E+00 0.923E+02 -.733E+02 0.327E+01 -.103E+03 0.869E+02 -.407E+01 0.115E+02 -.135E+02 -.933E-03 -.353E-02 -.504E-02
0.426E+02 0.474E+02 0.494E+02 -.506E+02 -.568E+02 -.598E+02 0.824E+01 0.996E+01 0.101E+02 -.173E-02 -.234E-02 -.201E-02
0.360E+02 0.132E+02 -.798E+02 -.473E+02 -.121E+02 0.951E+02 0.116E+02 -.881E+00 -.151E+02 -.578E-03 -.422E-02 -.259E-02
-.372E+02 -.992E+01 -.297E+02 0.496E+02 0.637E+01 0.463E+02 -.126E+02 0.334E+01 -.167E+02 -.266E-02 0.291E-03 -.367E-02
0.489E+01 -.205E+02 0.107E+03 0.183E+01 0.137E+02 -.119E+03 -.911E+01 0.677E+01 0.100E+02 -.914E-03 0.850E-03 -.250E-02
-.112E+02 0.680E+01 -.632E+02 0.165E+02 -.238E-01 0.776E+02 -.578E+01 -.841E+01 -.133E+02 -.671E-03 -.642E-03 -.829E-03
0.856E+01 0.635E+02 0.413E+02 -.497E+01 -.758E+02 -.554E+02 -.372E+01 0.127E+02 0.137E+02 0.834E-03 0.194E-02 0.270E-02
0.419E+02 -.234E+02 0.808E+02 -.503E+02 0.319E+02 -.973E+02 0.860E+01 -.913E+01 0.155E+02 -.130E-02 0.126E-02 0.133E-02
0.404E+02 0.142E+02 -.917E+02 -.525E+02 -.162E+02 0.102E+03 0.131E+02 0.246E+01 -.854E+01 0.948E-03 0.123E-02 0.154E-02
0.245E+02 -.465E+02 0.722E+02 -.370E+02 0.591E+02 -.836E+02 0.125E+02 -.125E+02 0.104E+02 -.281E-03 0.125E-02 0.385E-02
0.422E+02 0.684E+02 -.864E+02 -.540E+02 -.816E+02 0.990E+02 0.131E+02 0.129E+02 -.116E+02 0.897E-03 0.277E-02 0.188E-02
-.888E+02 0.878E+02 0.632E+02 0.103E+03 -.103E+03 -.734E+02 -.147E+02 0.160E+02 0.986E+01 0.309E-02 -.254E-02 0.347E-02
-.404E+02 -.166E+01 -.389E+02 0.467E+02 0.106E+02 0.502E+02 -.645E+01 -.885E+01 -.110E+02 0.247E-02 -.582E-02 0.123E-02
0.665E+01 0.662E+02 0.826E+02 -.364E+01 -.760E+02 -.994E+02 -.373E+01 0.110E+02 0.155E+02 0.365E-03 -.473E-02 -.311E-02
0.267E+02 -.241E+01 0.881E+02 -.377E+02 0.117E+02 -.107E+03 0.105E+02 -.930E+01 0.194E+02 0.308E-02 -.158E-02 -.422E-03
0.532E+02 0.650E+01 -.101E+03 -.639E+02 -.116E+02 0.116E+03 0.115E+02 0.621E+01 -.124E+02 0.171E-03 0.118E-03 -.119E-02
0.424E+02 -.332E+02 0.732E+02 -.542E+02 0.445E+02 -.838E+02 0.126E+02 -.112E+02 0.961E+01 0.104E-02 -.133E-02 -.356E-02
0.264E+02 0.669E+02 -.686E+02 -.369E+02 -.774E+02 0.786E+02 0.114E+02 0.988E+01 -.897E+01 0.721E-03 -.260E-02 -.277E-02
-.144E+02 -.183E+02 -.620E+02 0.271E+02 0.307E+02 0.697E+02 -.140E+02 -.127E+02 -.647E+01 -.379E-03 -.221E-02 -.829E-03
-.354E+02 0.724E+02 0.686E+02 0.509E+02 -.848E+02 -.794E+02 -.156E+02 0.129E+02 0.107E+02 -.133E-02 -.365E-02 -.183E-02
-.413E+02 -.580E+02 -.411E+02 0.560E+02 0.686E+02 0.556E+02 -.152E+02 -.969E+01 -.147E+02 -.201E-02 0.214E-02 0.246E-02
-.253E+02 0.381E+02 0.560E+02 0.355E+02 -.485E+02 -.738E+02 -.106E+02 0.116E+02 0.172E+02 -.185E-03 0.143E-03 0.253E-02
0.234E+02 -.139E+02 0.793E+02 -.266E+02 0.190E+02 -.934E+02 0.317E+01 -.629E+01 0.129E+02 -.293E-02 0.785E-03 0.152E-02
0.192E+01 0.100E+02 -.733E+02 0.151E+01 -.182E+02 0.792E+02 -.354E+01 0.844E+01 -.473E+01 -.536E-03 -.531E-03 0.380E-02
0.653E+02 -.353E+02 0.771E+02 -.813E+02 0.454E+02 -.909E+02 0.166E+02 -.105E+02 0.132E+02 -.162E-02 -.111E-02 0.350E-02
0.451E+02 0.327E+02 -.748E+02 -.595E+02 -.444E+02 0.841E+02 0.151E+02 0.123E+02 -.895E+01 -.201E-02 -.143E-03 0.246E-02
-.789E+02 0.333E+02 0.729E+02 0.929E+02 -.463E+02 -.831E+02 -.147E+02 0.136E+02 0.968E+01 0.139E-02 0.301E-02 -.248E-02
-.633E+02 -.298E+02 -.473E+02 0.761E+02 0.348E+02 0.638E+02 -.136E+02 -.644E+01 -.155E+02 0.121E-02 0.153E-02 -.309E-02
-.245E+02 0.262E+02 0.757E+02 0.346E+02 -.367E+02 -.978E+02 -.111E+02 0.130E+02 0.214E+02 -.406E-03 0.346E-02 -.181E-02
0.425E+02 -.301E+02 0.646E+02 -.548E+02 0.314E+02 -.723E+02 0.122E+02 -.962E+00 0.673E+01 0.745E-03 0.483E-02 -.265E-02
-.473E+02 -.362E+02 -.658E+02 0.640E+02 0.327E+02 0.728E+02 -.164E+02 0.494E+01 -.386E+01 -.228E-02 0.487E-02 -.361E-02
0.613E+02 -.536E+02 0.608E+02 -.812E+02 0.601E+02 -.722E+02 0.189E+02 -.708E+01 0.125E+02 -.102E-02 0.446E-02 -.216E-02
0.330E+02 0.323E+02 -.908E+02 -.451E+02 -.460E+02 0.103E+03 0.141E+02 0.137E+02 -.105E+02 0.669E-03 0.528E-02 -.164E-02
-.380E+02 0.517E+02 0.478E+02 0.487E+02 -.668E+02 -.578E+02 -.113E+02 0.150E+02 0.926E+01 -.246E-02 0.245E-02 0.228E-02
0.103E+02 -.679E+02 -.764E+02 -.167E+02 0.816E+02 0.902E+02 0.684E+01 -.140E+02 -.131E+02 0.108E-02 -.705E-03 0.675E-03
0.308E+02 0.151E+02 0.607E+02 -.432E+02 -.270E+02 -.703E+02 0.128E+02 0.134E+02 0.873E+01 0.108E-02 -.259E-02 0.319E-02
-.560E+02 -.352E+02 0.863E+02 0.705E+02 0.466E+02 -.986E+02 -.143E+02 -.130E+02 0.114E+02 0.154E-02 0.425E-03 -.171E-02
-.209E+02 0.488E+02 -.734E+02 0.273E+02 -.616E+02 0.868E+02 -.655E+01 0.134E+02 -.130E+02 -.136E-02 -.256E-02 0.171E-02
0.229E+02 -.432E+01 0.886E+02 -.327E+02 0.357E+01 -.104E+03 0.111E+02 0.109E+01 0.142E+02 0.170E-02 -.865E-03 -.964E-03
0.372E+02 -.284E+02 -.665E+02 -.494E+02 0.363E+02 0.825E+02 0.121E+02 -.804E+01 -.165E+02 0.631E-03 -.602E-04 0.192E-02
-.535E+02 -.603E+01 -.942E+02 0.672E+02 0.243E+01 0.111E+03 -.139E+02 0.390E+01 -.169E+02 -.206E-03 -.818E-03 0.172E-02
-.662E+01 -.889E+01 0.766E+02 0.185E+02 0.425E+01 -.921E+02 -.142E+02 0.433E+01 0.135E+02 -.435E-03 -.102E-02 0.353E-02
0.176E+02 -.591E+02 -.817E+02 -.240E+02 0.716E+02 0.948E+02 0.654E+01 -.138E+02 -.125E+02 -.866E-03 0.233E-02 -.111E-02
-.296E+02 -.367E+02 0.583E+02 0.407E+02 0.505E+02 -.687E+02 -.114E+02 -.151E+02 0.992E+01 -.151E-02 -.187E-02 0.138E-02
-.100E+02 0.978E+02 -.787E+02 0.138E+02 -.111E+03 0.927E+02 -.385E+01 0.134E+02 -.141E+02 0.107E-02 -.105E-02 -.114E-02
0.257E+02 0.742E+02 0.519E+02 -.315E+02 -.852E+02 -.643E+02 0.679E+01 0.117E+02 0.109E+02 -.417E-03 -.250E-02 -.587E-03
0.270E+02 -.137E+02 -.727E+02 -.346E+02 0.235E+02 0.868E+02 0.754E+01 -.962E+01 -.143E+02 -.122E-02 -.222E-02 -.232E-02
-.397E+02 0.537E+01 -.283E+02 0.497E+02 -.142E+02 0.431E+02 -.105E+02 0.910E+01 -.143E+02 0.263E-02 0.835E-03 -.953E-03
0.227E+02 -.525E+02 0.116E+03 -.236E+02 0.571E+02 -.129E+03 -.222E+01 -.575E+01 0.953E+01 -.911E-03 0.114E-02 -.406E-02
0.209E+02 0.110E+02 -.448E+02 -.318E+02 -.524E+01 0.501E+02 0.110E+02 -.750E+01 -.315E+01 0.193E-02 0.556E-04 -.367E-03
-.141E+02 0.335E+02 0.938E+02 0.190E+02 -.407E+02 -.110E+03 -.490E+01 0.771E+01 0.152E+02 -.744E-03 0.161E-02 -.789E-03
0.634E+01 -.242E+02 0.607E+02 -.126E+02 0.341E+02 -.776E+02 0.727E+01 -.117E+02 0.155E+02 0.257E-02 -.884E-03 0.992E-03
0.544E+02 0.532E+02 -.495E+02 -.666E+02 -.629E+02 0.647E+02 0.129E+02 0.985E+01 -.147E+02 -.136E-02 0.360E-02 -.718E-03
0.648E+02 -.370E+02 0.632E+02 -.778E+02 0.517E+02 -.728E+02 0.136E+02 -.150E+02 0.923E+01 0.122E-02 0.262E-02 -.363E-03
-.177E+02 0.301E+01 -.736E+02 0.313E+02 0.265E+01 0.851E+02 -.144E+02 -.585E+01 -.112E+02 -.379E-02 -.151E-02 0.644E-03
-.228E+02 0.500E+02 0.613E+02 0.401E+02 -.570E+02 -.751E+02 -.173E+02 0.725E+01 0.139E+02 -.118E-02 -.264E-03 0.294E-02
0.563E+02 0.824E+01 -.468E+02 -.688E+02 0.352E+01 0.551E+02 0.129E+02 -.124E+02 -.771E+01 -.142E-02 -.350E-02 -.363E-03
-.258E+02 0.492E+02 0.735E+02 0.299E+02 -.579E+02 -.885E+02 -.459E+01 0.992E+01 0.134E+02 -.536E-03 -.352E-02 0.138E-02
0.127E+02 -.211E+02 0.882E+02 -.173E+02 0.309E+02 -.105E+03 0.525E+01 -.109E+02 0.155E+02 -.127E-02 -.958E-03 -.223E-02
0.255E+02 0.287E+02 -.855E+02 -.344E+02 -.378E+02 0.102E+03 0.920E+01 0.102E+02 -.157E+02 0.164E-02 -.107E-02 0.203E-02
0.295E+02 -.390E+02 0.577E+02 -.427E+02 0.495E+02 -.684E+02 0.142E+02 -.103E+02 0.992E+01 -.155E-02 -.287E-03 0.742E-06
0.300E+02 0.646E+02 -.570E+02 -.425E+02 -.778E+02 0.657E+02 0.134E+02 0.132E+02 -.791E+01 -.216E-03 -.243E-02 -.212E-02
-.244E+02 -.952E+01 -.106E+03 0.347E+02 0.190E+02 0.121E+03 -.132E+02 -.906E+01 -.124E+02 0.189E-02 -.809E-03 0.982E-04
-.522E+02 0.542E+02 0.713E+02 0.698E+02 -.607E+02 -.859E+02 -.170E+02 0.704E+01 0.149E+02 0.226E-02 -.279E-02 -.174E-02
-.442E+02 -.151E+02 -.970E+02 0.545E+02 0.252E+02 0.113E+03 -.107E+02 -.101E+02 -.161E+02 0.234E-02 0.725E-03 0.318E-02
-.819E+01 0.295E+02 0.880E+02 0.132E+02 -.390E+02 -.106E+03 -.580E+01 0.112E+02 0.173E+02 0.876E-03 0.125E-02 0.280E-03
0.730E+01 -.304E+02 0.756E+02 -.123E+02 0.395E+02 -.870E+02 0.560E+01 -.963E+01 0.105E+02 0.114E-02 -.546E-03 0.197E-02
-.219E+02 0.948E+01 -.739E+02 0.277E+02 -.209E+02 0.871E+02 -.568E+01 0.128E+02 -.125E+02 0.106E-02 -.991E-03 0.144E-02
0.434E+02 -.412E+02 0.637E+02 -.611E+02 0.502E+02 -.752E+02 0.174E+02 -.932E+01 0.117E+02 0.305E-02 -.154E-02 0.280E-02
0.270E+02 0.284E+02 -.783E+02 -.405E+02 -.365E+02 0.896E+02 0.141E+02 0.805E+01 -.105E+02 0.217E-02 -.141E-02 0.416E-02
-.279E+02 -.536E+02 -.718E+02 0.394E+02 0.655E+02 0.829E+02 -.127E+02 -.118E+02 -.985E+01 -.110E-02 0.273E-02 -.294E-02
-.888E+00 0.509E+02 0.714E+02 0.115E+02 -.622E+02 -.811E+02 -.115E+02 0.110E+02 0.832E+01 0.149E-03 0.881E-03 -.134E-02
-.236E+02 -.364E+02 -.729E+02 0.312E+02 0.459E+02 0.898E+02 -.812E+01 -.101E+02 -.164E+02 -.635E-03 0.141E-02 -.374E-02
-.276E+02 0.104E+02 0.839E+02 0.324E+02 -.193E+02 -.103E+03 -.562E+01 0.109E+02 0.173E+02 0.988E-03 0.231E-02 0.313E-03
0.990E+01 -.414E+02 0.785E+02 -.156E+02 0.497E+02 -.927E+02 0.663E+01 -.946E+01 0.131E+02 0.141E-03 0.248E-02 -.268E-02
-.589E+02 -.180E+02 -.524E+02 0.719E+02 0.610E+01 0.622E+02 -.130E+02 0.128E+02 -.846E+01 0.209E-02 0.250E-02 -.113E-02
0.331E+02 -.487E+02 0.554E+02 -.481E+02 0.524E+02 -.696E+02 0.153E+02 -.365E+01 0.146E+02 -.474E-03 0.380E-02 -.225E-02
0.171E+02 -.655E+01 -.797E+02 -.303E+02 0.175E+01 0.930E+02 0.144E+02 0.472E+01 -.125E+02 0.302E-03 0.376E-02 -.342E-02
-.311E+02 -.566E+02 -.681E+02 0.434E+02 0.696E+02 0.804E+02 -.143E+02 -.124E+02 -.110E+02 0.332E-02 0.779E-04 0.209E-02
-.247E+01 0.444E+02 0.584E+02 0.124E+02 -.551E+02 -.707E+02 -.112E+02 0.986E+01 0.110E+02 0.713E-03 0.880E-03 0.914E-03
-.733E+01 -.548E+02 -.761E+02 0.545E+01 0.655E+02 0.909E+02 0.172E+01 -.110E+02 -.138E+02 0.214E-02 -.166E-02 0.526E-03
-.584E+02 0.199E+02 0.424E+02 0.654E+02 -.267E+02 -.534E+02 -.724E+01 0.766E+01 0.100E+02 -.478E-03 -.450E-02 0.207E-02
-.428E+02 -.497E+02 0.938E+02 0.559E+02 0.647E+02 -.108E+03 -.141E+02 -.159E+02 0.143E+02 0.213E-03 -.111E-02 -.231E-02
0.205E+01 0.437E+02 -.785E+02 -.728E+01 -.532E+02 0.944E+02 0.553E+01 0.110E+02 -.152E+02 0.680E-03 -.407E-02 0.231E-02
0.220E+02 -.373E+02 0.683E+02 -.350E+02 0.467E+02 -.783E+02 0.144E+02 -.935E+01 0.904E+01 -.975E-03 -.308E-02 -.137E-02
0.390E+02 0.427E+02 -.618E+02 -.543E+02 -.545E+02 0.730E+02 0.148E+02 0.123E+02 -.114E+02 -.974E-03 -.376E-02 -.122E-02
-.846E+02 -.392E+02 -.751E+02 0.100E+03 0.459E+02 0.864E+02 -.167E+02 -.669E+01 -.111E+02 0.171E-02 -.190E-02 0.221E-02
-.421E+02 -.213E+02 0.656E+02 0.548E+02 0.224E+02 -.791E+02 -.135E+02 -.119E+01 0.133E+02 0.488E-04 -.270E-02 0.126E-02
-.779E+01 -.507E+02 -.851E+02 0.829E+01 0.599E+02 0.977E+02 -.931E+00 -.102E+02 -.120E+02 0.347E-03 0.140E-02 -.474E-03
-.431E+02 -.261E+01 0.516E+02 0.533E+02 0.156E+02 -.616E+02 -.104E+02 -.147E+02 0.932E+01 0.535E-03 -.411E-02 0.207E-02
-.191E+02 0.102E+03 -.727E+02 0.228E+02 -.114E+03 0.885E+02 -.370E+01 0.128E+02 -.157E+02 -.100E-03 -.352E-02 -.179E-02
0.190E+02 0.276E+02 0.576E+02 -.292E+02 -.236E+02 -.697E+02 0.116E+02 -.407E+01 0.112E+02 0.299E-02 -.429E-02 -.133E-03
0.295E+01 -.124E+01 -.853E+02 -.118E+02 0.899E+01 0.103E+03 0.101E+02 -.769E+01 -.177E+02 0.390E-03 -.368E-02 0.558E-03
-.540E+02 -.128E+00 -.356E+02 0.674E+02 -.566E+01 0.539E+02 -.138E+02 0.586E+01 -.190E+02 -.509E-03 -.596E-03 -.141E-03
-.750E+01 -.428E+02 0.115E+03 0.101E+02 0.489E+02 -.129E+03 -.442E+01 -.702E+01 0.113E+02 0.238E-02 0.550E-03 -.897E-03
-.360E+01 -.122E+02 -.662E+02 0.287E+01 0.214E+02 0.801E+02 0.578E+00 -.104E+02 -.131E+02 -.142E-02 -.276E-03 -.274E-02
-.406E+02 0.492E+02 0.812E+02 0.496E+02 -.564E+02 -.947E+02 -.981E+01 0.851E+01 0.121E+02 0.384E-03 0.159E-02 -.519E-03
0.291E+02 -.172E+02 0.815E+02 -.395E+02 0.257E+02 -.997E+02 0.110E+02 -.963E+01 0.173E+02 -.106E-02 0.768E-03 -.106E-03
0.239E+02 0.451E+02 -.645E+02 -.337E+02 -.563E+02 0.821E+02 0.101E+02 0.116E+02 -.173E+02 0.224E-03 0.392E-02 -.246E-02
0.227E+02 -.408E+02 0.666E+02 -.326E+02 0.560E+02 -.731E+02 0.109E+02 -.155E+02 0.513E+01 -.812E-03 0.361E-02 -.495E-03
0.268E+02 0.581E+02 -.514E+02 -.382E+02 -.688E+02 0.619E+02 0.125E+02 0.103E+02 -.934E+01 -.151E-02 0.305E-02 -.224E-02
-.513E+02 0.487E+01 -.792E+02 0.648E+02 0.234E+01 0.930E+02 -.147E+02 -.723E+01 -.131E+02 0.111E-02 -.308E-02 0.136E-02
-.543E+02 0.448E+02 0.798E+02 0.728E+02 -.499E+02 -.942E+02 -.185E+02 0.519E+01 0.147E+02 -.163E-02 -.176E-02 0.582E-03
0.425E+02 0.591E+01 -.640E+02 -.562E+02 0.629E+01 0.740E+02 0.138E+02 -.132E+02 -.881E+01 -.819E-03 -.504E-02 0.142E-02
-.248E+02 0.531E+02 0.607E+02 0.300E+02 -.616E+02 -.741E+02 -.563E+01 0.941E+01 0.121E+02 -.715E-03 -.388E-02 0.673E-03
0.213E+02 -.254E+02 0.849E+02 -.285E+02 0.366E+02 -.103E+03 0.775E+01 -.119E+02 0.174E+02 -.168E-02 -.324E-03 -.796E-03
0.542E+02 0.803E+01 -.105E+03 -.668E+02 -.152E+02 0.121E+03 0.128E+02 0.758E+01 -.150E+02 -.982E-03 0.724E-03 0.312E-02
0.309E+02 -.449E+02 0.511E+02 -.443E+02 0.629E+02 -.596E+02 0.134E+02 -.182E+02 0.762E+01 0.149E-02 -.144E-03 0.141E-03
0.192E+02 0.608E+02 -.806E+02 -.299E+02 -.742E+02 0.898E+02 0.119E+02 0.131E+02 -.794E+01 -.336E-03 -.141E-02 0.217E-02
-.342E+02 -.232E+02 -.726E+02 0.454E+02 0.335E+02 0.822E+02 -.121E+02 -.103E+02 -.844E+01 -.297E-02 -.144E-02 -.700E-03
-.462E+02 0.527E+02 0.530E+02 0.623E+02 -.611E+02 -.632E+02 -.162E+02 0.874E+01 0.104E+02 -.120E-03 -.198E-02 0.580E-03
-.596E+02 -.449E+02 -.410E+02 0.735E+02 0.562E+02 0.542E+02 -.146E+02 -.113E+02 -.127E+02 -.472E-03 0.203E-02 0.170E-02
-.346E+02 0.120E+02 0.840E+02 0.425E+02 -.165E+02 -.998E+02 -.870E+01 0.555E+01 0.142E+02 -.505E-03 0.343E-02 -.145E-02
0.540E+01 -.242E+02 0.896E+02 -.105E+02 0.331E+02 -.105E+03 0.487E+01 -.910E+01 0.152E+02 0.194E-02 0.694E-03 0.210E-02
0.304E+02 -.114E+02 -.774E+02 -.397E+02 0.486E+01 0.934E+02 0.888E+01 0.650E+01 -.161E+02 -.291E-03 0.920E-04 0.143E-03
0.229E+02 -.547E+02 0.613E+02 -.352E+02 0.664E+02 -.708E+02 0.138E+02 -.119E+02 0.867E+01 -.201E-02 -.227E-03 0.990E-03
0.107E+02 0.295E+02 -.552E+02 -.237E+02 -.404E+02 0.625E+02 0.141E+02 0.110E+02 -.641E+01 0.600E-03 -.384E-04 0.927E-03
-.469E+02 -.504E+02 -.792E+02 0.617E+02 0.600E+02 0.928E+02 -.161E+02 -.950E+01 -.127E+02 0.378E-03 0.481E-02 -.364E-02
-.265E+02 0.337E+02 0.717E+02 0.379E+02 -.445E+02 -.834E+02 -.123E+02 0.107E+02 0.107E+02 -.214E-02 0.400E-02 -.391E-02
-.203E+02 -.495E+02 -.941E+02 0.272E+02 0.599E+02 0.111E+03 -.748E+01 -.111E+02 -.159E+02 -.111E-02 0.356E-02 -.167E-02
-.187E+02 0.221E+01 0.607E+02 0.297E+02 -.453E+01 -.819E+02 -.124E+02 0.591E+01 0.185E+02 -.510E-03 0.322E-02 0.159E-02
0.760E+00 -.662E+02 0.690E+02 -.286E+01 0.753E+02 -.858E+02 0.246E+01 -.976E+01 0.161E+02 -.454E-03 0.434E-02 -.284E-02
-.170E+02 -.176E+02 -.680E+02 0.281E+02 0.121E+02 0.766E+02 -.115E+02 0.620E+01 -.614E+01 -.245E-03 0.277E-02 -.457E-03
0.624E+02 -.104E+03 0.562E+02 -.768E+02 0.121E+03 -.629E+02 0.119E+02 -.180E+02 0.699E+01 -.999E-04 0.501E-02 -.169E-02
0.208E+02 0.126E+02 -.814E+02 -.344E+02 -.237E+02 0.901E+02 0.150E+02 0.114E+02 -.762E+01 0.827E-03 0.414E-02 -.644E-05
-.749E+02 0.468E+02 0.573E+02 0.869E+02 -.600E+02 -.682E+02 -.131E+02 0.131E+02 0.101E+02 0.987E-03 0.673E-03 0.303E-02
0.126E+02 -.243E+02 0.184E+02 -.137E+02 0.277E+02 -.171E+02 -.169E+00 -.200E+01 -.169E+01 0.239E-03 0.137E-02 0.212E-02
-.141E+01 -.281E+02 0.143E+02 0.495E+01 0.300E+02 -.140E+02 -.137E+01 -.101E+01 -.112E+00 -.711E-03 0.113E-02 -.247E-02
0.224E+02 0.256E+02 -.119E+02 -.239E+02 -.293E+02 0.104E+02 0.276E+00 0.194E+01 0.160E+01 0.883E-03 -.614E-03 0.913E-03
0.147E+02 0.444E+01 -.229E+02 -.165E+02 -.879E+01 0.222E+02 -.143E+01 0.492E+01 -.992E+00 0.645E-03 0.111E-02 -.107E-02
0.251E+02 0.820E+01 -.300E+02 -.265E+02 -.137E+02 0.305E+02 -.183E+01 0.342E+01 0.225E+00 -.144E-02 0.131E-02 0.576E-03
-.266E+01 -.188E+02 0.192E+02 0.537E+01 0.207E+02 -.177E+02 -.434E+01 -.130E+00 0.162E+00 0.183E-03 0.944E-03 -.199E-02
-.196E+02 -.327E+01 -.275E+02 0.215E+02 0.829E+01 0.275E+02 0.660E+00 -.379E+01 0.433E+00 0.439E-03 0.336E-03 0.183E-02
-.812E+01 -.193E+02 0.177E+02 0.112E+02 0.219E+02 -.172E+02 -.102E+01 -.148E+01 -.505E+00 0.572E-03 0.616E-03 -.886E-03
0.124E+02 0.121E+01 -.194E+02 -.153E+02 -.652E+01 0.188E+02 -.244E+01 0.712E+01 -.338E+01 -.369E-03 0.938E-03 0.148E-02
0.268E+01 0.321E+02 -.280E+01 -.296E+01 -.377E+02 0.547E+01 -.312E-01 0.525E+01 -.219E+01 -.102E-04 0.161E-02 -.387E-03
0.438E+02 -.483E+01 -.479E+01 -.507E+02 0.491E+01 0.777E+01 0.561E+01 0.351E+00 -.225E+01 -.352E-04 0.323E-03 -.705E-03
0.398E+01 -.388E+02 0.467E+01 -.422E+01 0.451E+02 -.724E+01 -.146E+00 -.554E+01 0.191E+01 0.286E-03 0.384E-03 -.163E-03
0.130E+02 -.344E+02 0.570E+01 -.136E+02 0.369E+02 -.709E+01 0.620E+00 -.392E+01 0.186E+01 -.474E-05 0.353E-03 -.252E-04
0.223E+02 -.378E+02 0.116E+02 -.244E+02 0.437E+02 -.152E+02 0.144E+01 -.497E+01 0.262E+01 -.292E-03 0.302E-03 0.143E-04
0.340E+02 -.707E+01 0.904E-01 -.355E+02 0.736E+01 0.788E+00 0.369E+01 -.364E-01 -.159E+01 -.961E-04 0.287E-03 -.664E-03
-.132E+02 0.409E+02 0.105E+02 0.144E+02 -.469E+02 -.137E+02 -.674E+00 0.513E+01 0.249E+01 0.291E-03 -.383E-03 -.101E-04
0.427E+02 0.351E+01 -.900E+00 -.496E+02 -.427E+01 0.335E+01 0.568E+01 0.997E+00 -.169E+01 0.166E-03 0.160E-03 -.131E-03
0.138E+02 -.257E+02 0.579E+01 -.136E+02 0.249E+02 -.537E+01 0.448E+00 -.221E+01 0.104E+01 -.173E-03 0.243E-03 0.443E-03
-.125E+02 0.179E+01 0.332E+02 0.160E+02 -.231E+01 -.381E+02 -.341E+01 0.955E+00 0.436E+01 -.784E-03 0.239E-03 0.141E-02
0.850E+01 0.113E+02 0.307E+02 -.878E+01 -.149E+02 -.357E+02 0.690E+00 0.376E+01 0.422E+01 -.127E-03 0.650E-03 -.445E-03
-.100E+02 0.711E-01 -.338E+02 0.140E+02 0.268E+00 0.392E+02 -.359E+01 -.775E+00 -.448E+01 0.353E-03 -.380E-03 0.235E-03
-.167E+02 -.197E+02 -.307E+02 0.220E+02 0.227E+02 0.366E+02 -.414E+01 -.277E+01 -.398E+01 0.177E-03 0.373E-03 -.279E-03
-.155E+02 -.199E+02 -.314E+02 0.208E+02 0.231E+02 0.370E+02 -.409E+01 -.287E+01 -.390E+01 -.441E-03 0.929E-04 0.439E-04
0.119E+02 0.124E+02 0.322E+02 -.133E+02 -.163E+02 -.376E+02 0.173E+01 0.354E+01 0.429E+01 -.387E-04 0.279E-03 -.632E-03
0.166E+02 0.152E+02 -.324E+02 -.217E+02 -.175E+02 0.379E+02 0.421E+01 0.229E+01 -.385E+01 -.434E-03 0.241E-04 0.885E-03
0.952E+00 0.110E+02 0.373E+02 -.390E+00 -.140E+02 -.422E+02 -.202E-01 0.330E+01 0.444E+01 0.203E-03 0.393E-03 -.243E-03
-.168E+02 -.248E+02 -.270E+02 0.233E+02 0.299E+02 0.335E+02 -.446E+01 -.387E+01 -.383E+01 -.368E-03 0.146E-03 0.278E-03
-----------------------------------------------------------------------------------------------
-.366E+01 0.295E+02 -.453E+02 0.778E-12 0.675E-13 0.142E-11 0.368E+01 -.296E+02 0.453E+02 0.122E-02 0.325E-02 0.326E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.58173 1.44607 0.22633 0.045040 -0.051318 0.418496
4.23049 0.92731 5.46383 -0.617119 0.061782 0.418883
0.99322 4.09603 1.84550 0.631149 -0.519001 0.673660
3.40104 3.30816 3.57770 0.821319 0.089578 1.293866
1.85273 1.42034 7.51283 -1.468592 -0.071365 -0.061896
4.02765 0.69752 13.12964 0.242905 1.430991 -0.240217
0.87175 4.01940 9.25016 -0.013183 -0.300943 0.485014
3.28123 3.29061 11.11396 0.811838 0.987372 -0.181478
1.83672 6.57271 -0.00790 -1.122240 -0.754207 -1.574117
4.18684 5.84624 5.30733 -1.075569 0.363473 0.333569
0.82945 8.89411 1.79866 0.791928 -0.749610 0.937575
3.35231 8.26595 3.45892 -0.525469 -0.067307 -0.283925
1.53406 6.49895 7.34655 -0.477443 -1.455657 -0.723268
4.22685 5.91163 12.72910 -1.190674 -0.917284 -0.021298
0.70560 8.82065 9.10012 2.670380 0.813951 -0.925118
3.23617 8.22321 10.86005 0.572155 -0.432995 0.229337
1.42241 11.31919 0.01286 1.411179 0.365786 0.293491
4.14050 10.66533 5.37869 -0.703024 1.008131 0.254647
0.60321 13.73235 1.95345 0.623540 -0.216185 1.398532
3.23065 13.04843 3.64637 1.672539 1.462277 -0.543605
1.51544 11.26823 7.38266 0.544658 -0.240507 -0.656761
4.07038 10.59258 12.76232 -0.473981 0.938148 -0.812061
0.96590 13.68966 9.32799 2.146903 0.614772 -1.072435
3.45663 13.04037 11.08245 1.438654 -1.834337 -3.189160
6.59037 1.55613 0.22200 0.409688 -0.900663 0.956611
9.01618 0.87870 5.56723 -0.622670 0.568042 0.133177
5.88091 4.13664 1.79807 0.239210 0.242826 0.582554
8.27429 3.37233 3.68877 0.665750 0.177530 1.426680
6.63898 1.62568 7.40149 -0.140488 -0.183848 1.109452
8.93561 0.68371 13.03713 -0.749375 1.093916 -0.212946
5.79183 4.09749 9.21522 0.785847 -0.830454 0.321424
8.19891 3.39844 11.13441 -0.200246 0.549479 0.848735
6.61258 6.61123 14.53494 -0.757314 0.479448 -1.263351
9.09021 5.85919 5.46363 -1.246982 -0.053648 0.904786
5.75065 9.00925 1.67134 0.960666 -0.631530 -0.209542
8.30980 8.30859 3.68430 -0.806335 -0.178226 -0.100617
6.49097 6.51754 7.26538 -0.417202 -0.756523 -1.064598
9.19964 5.87797 12.89379 -0.405123 -1.263054 -0.569904
5.74119 8.92811 9.12078 0.917621 -0.177487 0.501358
8.16493 8.20842 11.00301 0.375502 -0.589142 -0.217778
6.44621 11.46300 -0.08799 1.139312 -0.825281 1.107435
8.95862 10.71594 5.51822 -0.814187 0.314596 0.438321
5.62670 13.84528 1.89348 0.055307 -0.550966 0.193598
8.08526 13.13579 3.74381 1.895419 0.269285 -0.892342
6.50347 11.39662 7.36436 0.568693 -0.269624 -0.151282
8.83449 10.62452 12.80193 0.336537 0.456824 0.295000
5.76602 13.88149 9.19810 0.640672 0.505213 -0.662480
8.27304 13.11834 10.96564 1.746000 -1.040479 -0.369751
11.38537 1.51418 0.16817 1.206695 0.288158 0.623757
13.89892 0.69031 5.57512 -0.713071 1.267761 0.624976
10.84078 3.98595 1.92636 1.081945 -0.580790 -0.227101
13.26172 3.27977 3.73854 1.217908 -0.003953 0.986384
11.52499 1.76361 7.42050 -0.035004 -0.982147 -0.754319
13.79732 0.84387 13.04520 -0.202354 -0.090330 0.378076
10.63460 4.20052 9.29939 0.479143 -0.975318 0.300966
13.03951 3.56253 11.17721 -0.044266 1.070264 -0.159557
11.58302 6.55636 0.12749 -1.161841 -1.031766 -1.810800
13.79710 5.77776 5.62299 0.127047 -0.954243 0.240047
10.74276 8.96442 1.85201 -0.288209 -0.156673 0.469091
13.15335 8.23139 3.71745 0.034665 -0.396186 0.533567
11.31920 6.59193 7.42169 -0.186952 -0.591827 -1.763973
14.07227 5.99868 12.94142 -1.368706 -1.460634 -0.156649
10.59308 8.99084 9.18234 0.461067 -0.423259 -0.102588
13.09587 8.27870 10.93435 -0.558651 -0.494991 1.109348
11.20911 11.35600 -0.01688 1.646985 0.243063 0.190399
13.81076 10.62666 5.49829 0.410250 0.001035 1.591157
10.42139 13.78873 1.81890 0.833648 -1.204145 0.396835
12.82986 13.06508 3.79859 1.010624 1.091066 -0.606213
11.43396 11.32894 7.33914 -0.139944 0.777541 0.013879
13.85012 10.66103 12.71813 -0.118529 0.217745 2.213498
10.69941 13.84866 9.07933 0.392172 -0.165953 -0.284034
13.18838 13.18641 10.95962 2.138801 -1.553629 -0.466160
1.08111 0.50821 1.45471 -0.386027 -0.747991 1.277964
3.70493 1.79664 4.16047 0.416006 0.727586 -0.052593
1.42996 3.04884 0.64098 -0.322829 -1.078688 -0.476843
3.78135 4.29679 4.81411 0.558315 1.728964 1.339207
4.33631 3.73180 2.33115 2.194795 0.651765 -1.966183
1.87848 3.53018 3.13770 -0.624580 0.407940 -0.387062
3.37063 1.42476 6.82906 -0.225360 -0.118591 0.103164
1.61158 0.43102 8.83588 0.010330 -0.614924 0.309515
1.30222 2.96122 8.06536 0.483224 -2.173556 -1.074756
3.85816 4.31372 12.32821 -0.140457 0.520204 0.098166
4.36271 3.47041 9.81786 0.279632 0.517007 -0.363444
1.79465 3.70662 10.56578 0.335558 0.266292 0.231698
3.09656 0.95401 -0.23322 -0.128968 -0.207184 -0.108782
0.63884 1.03459 13.71015 -2.388423 -0.084968 -2.485490
1.57375 5.56698 1.25404 -0.546415 -1.633164 1.150005
3.88531 6.77949 3.95278 -0.129203 0.482741 -0.452078
1.11154 7.96212 0.49387 0.246629 -0.698201 -0.940016
3.47182 9.30069 4.69974 1.019212 0.456858 1.948320
4.21729 8.94632 2.25055 -0.103161 0.101005 -0.941375
1.78910 8.24395 2.94416 1.182377 -0.282083 1.018271
0.63020 5.72953 6.16470 -0.432611 0.549526 -0.298641
1.34146 5.46538 8.63298 -0.188989 0.099305 0.343854
3.82612 6.75337 11.40573 -0.719857 1.223097 -1.326556
0.81081 7.89889 7.76262 -0.518377 -0.022609 0.266379
3.37991 9.18402 12.16223 0.751689 1.116828 1.833106
4.20826 8.84512 9.69964 0.747591 0.033769 -0.947177
1.71689 8.23681 10.24419 0.912694 -0.606453 1.001420
3.33975 6.56457 13.98604 -1.243564 -0.263155 1.257135
0.87761 5.96982 13.47224 -0.060208 0.549314 -0.012919
1.43903 10.30937 1.32742 -0.558526 0.937820 -0.249213
3.94918 11.61454 4.03358 -0.441481 1.085008 -0.550332
0.83358 12.76371 0.67862 -0.058435 -1.134694 -1.224246
3.80042 14.14552 4.83255 -0.111655 0.267088 1.140207
4.05578 13.70134 2.35568 0.524871 -0.365665 -0.611362
1.63500 13.07240 3.17195 0.616152 0.673737 0.284006
0.63638 10.61419 6.11133 -0.692944 0.652347 -0.487986
1.43545 10.23128 8.60876 -0.791184 -1.500306 1.065691
4.07978 11.45055 11.34053 -0.997103 2.435098 -0.612524
0.92994 12.60090 8.13512 -0.114998 0.416414 -0.954521
4.10185 13.95085 12.23392 0.236241 1.458334 3.097224
4.25351 13.69886 9.70225 -1.049052 -0.565962 1.041357
1.86720 13.06109 10.53807 2.006883 0.081524 1.727626
0.62351 10.58978 13.50301 -0.525101 -0.065078 -0.700120
5.96834 0.65419 1.45290 0.415974 -0.299651 0.773820
8.33735 1.81051 4.35158 0.423077 1.483176 -0.873797
6.58418 3.13533 0.72589 0.086994 -1.688322 -0.857434
8.83355 4.31068 4.93926 -0.194141 0.646879 0.323688
9.27927 3.64910 2.42075 1.297049 0.346904 -1.015635
6.80743 3.94746 3.19668 -0.155221 -0.121726 -0.515551
8.15484 1.16789 6.95113 -0.283147 0.308487 0.324657
5.80189 1.19508 6.07239 -2.387315 -0.313273 -1.930672
6.06467 0.70875 8.66018 0.177398 -1.226638 0.632444
6.49888 3.18444 7.99760 -0.351336 -1.307489 -0.526214
8.80559 4.30494 12.42805 -0.112397 0.502144 -0.117738
9.23847 3.52957 9.88916 1.006272 0.641570 -1.535979
6.78501 4.02975 10.53860 0.002504 0.158346 -0.133135
8.01513 0.88534 -0.31457 -0.589089 0.310091 0.543234
5.53162 1.30900 13.78905 -3.141195 -1.124685 -3.271704
6.02394 5.59874 0.94657 0.040731 -1.745690 2.158842
8.85421 6.83944 4.20634 -0.051798 0.536985 -0.794904
6.00194 8.12594 0.29579 0.977853 -1.854088 -1.414241
8.35714 9.27213 5.01654 0.693050 0.172331 0.521800
9.22217 9.00655 2.49336 0.569031 -0.367389 -0.379115
8.08230 6.34780 6.76120 -0.764800 -0.184851 0.296926
5.73868 5.99111 5.84485 0.004407 0.256842 0.139090
5.81845 5.59106 8.47544 0.352697 -0.684285 0.590865
8.81579 6.76953 11.58036 -0.485807 1.263429 -1.493842
5.97594 8.01969 7.78852 0.706759 -1.078188 -1.183666
8.26972 9.15726 12.31056 0.306582 1.011520 1.185148
9.07904 8.87237 9.81269 1.094033 0.223264 -0.733656
6.65350 8.22269 10.31392 0.899652 0.041177 0.813906
8.24298 6.45981 14.06784 -2.921603 0.460151 2.129366
5.77041 6.08533 13.17722 0.629780 0.508344 0.288485
6.34385 10.48014 1.24796 -0.389401 -0.017003 0.220696
8.67184 11.62873 4.20230 -0.757449 1.704658 -1.156709
5.91092 12.90038 0.55983 0.576120 -0.485604 -0.974381
8.67274 14.05694 4.98713 0.070567 1.336012 0.787813
8.91123 13.71456 2.39241 -0.303374 -0.343858 0.249755
6.54149 13.28086 3.16377 0.645666 -0.014510 0.796221
8.05232 11.35738 6.73058 -1.195362 0.130782 1.246727
5.64437 10.73756 6.12981 -0.860638 -0.376827 -1.383379
6.31408 10.42193 8.67568 -0.497900 -0.683558 0.519777
8.70159 11.52826 11.45310 -0.787044 1.971376 -1.420234
5.98924 12.88530 7.91830 0.888890 -1.123184 -1.109150
8.92155 13.92032 12.25182 -0.031848 0.912659 1.342803
9.15410 13.60835 9.61726 0.388868 0.068279 0.324443
6.72299 13.39240 10.45603 1.180069 -0.078374 0.810791
8.00525 11.36648 13.98922 -2.041601 0.506327 1.381904
5.58956 10.77217 13.46043 -1.225050 -0.789099 -1.275635
10.86582 0.55850 1.36480 -0.161197 -0.317649 1.041442
13.77417 1.79140 4.33047 -0.258368 0.843256 -0.929463
11.42275 3.10143 0.64122 -0.914014 -0.945534 -0.226326
13.36892 4.24967 5.05821 0.288752 1.517687 0.695340
14.16613 3.94341 2.49086 1.405438 0.033149 -0.915920
11.74320 3.33375 3.17055 -0.520160 0.587344 -0.192049
13.07765 1.43885 6.87031 -0.893653 -0.066800 0.145310
10.55963 1.33683 6.07537 -0.780708 -0.130419 -0.144904
11.11581 0.67366 8.61694 -0.431478 -0.976521 0.662554
11.32635 3.29048 8.08607 -0.165338 -1.704518 -0.733598
13.63488 4.41828 12.48577 -0.040715 0.704637 0.033771
14.03402 3.87886 9.88192 1.367961 -0.099922 -0.946561
11.54729 4.13269 10.65485 1.202763 0.048336 0.304060
12.91829 1.01328 -0.26114 -0.432573 0.072137 -0.718967
10.39726 1.27411 13.66709 -1.847056 -0.984846 -2.560644
11.22417 5.54658 1.39210 -0.150223 -1.176695 0.817313
13.68519 6.76917 4.33459 -0.866660 1.277827 -1.415902
10.91183 7.99293 0.56595 0.655295 -1.127197 -0.828641
13.24654 9.17250 5.04440 0.240781 0.409571 0.319343
14.09562 8.91344 2.56997 0.940240 -0.277432 -1.369557
11.65446 8.32617 3.03450 1.150667 -0.477476 1.192094
12.91722 6.37015 6.91521 -1.132216 -0.028165 0.672102
10.59348 6.07551 6.01871 -0.043189 0.096852 0.250967
10.66071 5.69592 8.61012 0.112875 -0.969898 1.093459
13.73013 6.87998 11.60617 -0.496682 0.924542 -1.210524
10.78694 8.08473 7.84137 0.515012 -0.605103 -0.899651
13.17133 9.26764 12.21350 0.242495 0.453233 0.976646
13.99487 8.94942 9.77711 0.049856 -0.167231 -0.783962
11.57046 8.29366 10.28930 1.230921 -0.329457 1.258055
13.12217 6.55146 14.19359 -0.928092 -0.028925 1.093383
10.70764 5.98158 13.51856 -0.093360 0.309635 0.125616
11.27589 10.39143 1.31143 -0.648395 0.050732 0.511931
13.52160 11.64591 4.29762 -0.809434 1.037110 -1.575373
10.65105 12.82683 0.50364 -0.257803 -0.229727 -0.210047
13.08477 14.05781 5.09962 -0.396952 -0.029366 -0.179838
13.79834 13.69708 2.60156 1.513262 -0.120651 -0.867507
11.33566 13.12675 3.06331 1.140149 0.109749 0.892101
12.97732 11.21505 6.78029 -1.241706 0.066844 0.980044
10.49527 10.76162 6.12742 -0.912071 -0.052034 -0.967075
11.17705 10.44921 8.68034 -0.613039 -0.696348 1.031063
13.87153 11.58489 11.42313 -1.370619 3.593880 -2.745281
11.00236 12.87248 7.80504 0.359795 -0.678715 -0.689869
13.69570 14.09743 12.20381 -0.389068 0.627454 2.416728
14.23071 13.88336 9.85918 -2.478589 -0.382285 0.261689
11.65704 13.24545 10.31898 1.475982 0.346489 1.047930
10.36760 10.65394 13.49280 -1.050461 -0.170205 -0.853217
0.94600 0.33236 6.18376 -1.290948 1.384860 -0.325413
3.01726 1.54971 11.75624 2.172827 0.911283 0.178986
3.27655 6.83339 6.68808 -1.233806 -1.814276 0.060417
3.23347 11.61936 6.68760 -3.270018 0.573467 -1.655063
3.15663 11.69911 13.93807 -3.171740 -2.057491 0.765441
7.93972 1.61295 11.72092 -1.630182 1.831417 1.634066
6.59239 7.99585 2.93900 2.567575 1.236217 0.425003
12.81034 1.74946 11.66158 2.029708 1.063055 -0.082012
13.00395 11.54813 14.10809 -5.340669 1.804247 -4.008089
0.94325 14.06636 6.61645 -0.308330 -0.343798 0.478029
2.04187 1.50806 12.17027 -1.266205 0.440055 0.726415
3.28862 7.83962 6.32120 -0.384056 0.844991 -0.659832
3.01909 12.63115 6.14345 0.010315 -1.407913 0.478347
2.87167 12.57775 13.41446 -0.645073 0.861954 -1.025607
6.84115 1.64591 12.23367 2.273697 0.253522 -0.716557
6.74701 7.05734 2.44590 0.507267 -0.786582 -0.719898
11.81117 1.58000 11.98400 -1.226736 0.240814 0.755477
12.67708 12.71598 13.44280 0.656346 -3.064113 1.457395
1.60271 0.17287 5.33526 0.112713 0.441608 -0.580837
2.91096 0.82787 10.95770 0.415258 0.121277 -0.796040
3.94338 6.94993 7.52166 0.359127 -0.436277 0.843346
3.91460 12.03892 7.35293 1.206342 0.262358 1.907936
3.83819 12.14664 14.58887 1.189454 0.388430 1.710943
7.65758 0.95359 10.92610 0.365684 -0.332242 -1.105150
5.86961 7.64184 3.61482 -0.816685 -0.026682 1.659841
12.83523 1.09519 10.78632 0.541251 0.295982 -0.402478
13.65334 12.07281 14.67400 2.122646 1.284188 2.623879
-----------------------------------------------------------------------------------
total drift: 0.024507 -0.098414 -0.016311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1749.4657901271 eV
energy without entropy= -1749.6101567375 energy(sigma->0) = -1749.51391233
d Force = 0.1189821E+02[-0.120E+00, 0.239E+02] d Energy = 0.1111710E+02 0.781E+00
d Force = 0.6228119E+03[ 0.581E+03, 0.665E+03] d Ewald = 0.6222429E+03 0.569E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.5711479E+01 (-0.5290973E+03)
number of electron 1152.0000009 magnetization
augmentation part 78.9557576 magnetization
free energy = -0.174375431295E+04 energy without entropy= -0.174382138633E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1434763E+02 (-0.1744786E+02)
number of electron 1152.0000012 magnetization
augmentation part 79.6757882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8416
0.8416
free energy = -0.175810194138E+04 energy without entropy= -0.175815523647E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2117917E+01 (-0.4888742E+00)
number of electron 1152.0000011 magnetization
augmentation part 79.0498298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
1.2373 1.2373
free energy = -0.175598402476E+04 energy without entropy= -0.175602580258E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.7380461E+00 (-0.3402759E+00)
number of electron 1152.0000012 magnetization
augmentation part 78.8180368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
1.3744 1.3744 0.8549
free energy = -0.175524597862E+04 energy without entropy= -0.175526956183E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2886809E-01 (-0.6780503E-01)
number of electron 1152.0000011 magnetization
augmentation part 78.8352856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
1.9060 0.9845 0.9845 0.8337
free energy = -0.175521711052E+04 energy without entropy= -0.175524305747E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1311530E-01 (-0.2380514E-01)
number of electron 1152.0000011 magnetization
augmentation part 78.8032795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
2.0858 1.0995 1.0995 0.8769 0.8769
free energy = -0.175520399522E+04 energy without entropy= -0.175522858570E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4471386E-02 (-0.1322267E-01)
number of electron 1152.0000011 magnetization
augmentation part 78.8273354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
2.2591 1.0128 1.0128 1.0978 1.0978 0.5441
free energy = -0.175519952383E+04 energy without entropy= -0.175522502052E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.7769572E-02 (-0.1321478E-02)
number of electron 1152.0000011 magnetization
augmentation part 78.8262051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
2.4019 1.3898 1.2976 1.0030 1.0030 0.7097 0.7097
free energy = -0.175519175426E+04 energy without entropy= -0.175521694875E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4385321E-02 (-0.1981360E-02)
number of electron 1152.0000011 magnetization
augmentation part 78.8227604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.6695 1.6631 1.2639 0.9146 0.9146 0.8063 0.6821 0.6821
free energy = -0.175518736894E+04 energy without entropy= -0.175521100789E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1354228E-02 (-0.1145775E-02)
number of electron 1152.0000011 magnetization
augmentation part 78.8198200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
2.6823 1.8358 1.2664 0.9025 0.9025 0.8710 0.8710 0.6538 0.6538
free energy = -0.175518601471E+04 energy without entropy= -0.175521012268E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.5357550E-03 (-0.1925080E-03)
number of electron 1152.0000011 magnetization
augmentation part 78.8205202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.8006 2.1639 1.3454 0.9983 0.9983 0.9822 0.9353 0.9353 0.6250 0.6250
free energy = -0.175518547896E+04 energy without entropy= -0.175520909106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3100848E-03 (-0.7189619E-04)
number of electron 1152.0000011 magnetization
augmentation part 78.8210843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
3.0869 2.3362 1.6380 0.9656 0.9656 1.1233 0.9068 0.9068 0.8195 0.6431
0.6431
free energy = -0.175518516887E+04 energy without entropy= -0.175520910895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1359518E-03 (-0.4472389E-04)
number of electron 1152.0000011 magnetization
augmentation part 78.8211647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
3.3138 2.5102 1.6555 1.3073 0.9997 0.9997 0.6410 0.6410 0.8961 0.8961
0.8196 0.6395
free energy = -0.175518503292E+04 energy without entropy= -0.175520874789E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7886905E-05 (-0.3314449E-04)
number of electron 1152.0000011 magnetization
augmentation part 78.8213001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
3.8040 2.5942 1.5907 1.3869 0.9800 0.9800 0.8921 0.8921 0.7942 0.6388
0.6388 0.7568 0.7568
free energy = -0.175518504081E+04 energy without entropy= -0.175520871287E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.1715163E-04 (-0.3455679E-05)
number of electron 1152.0000011 magnetization
augmentation part 78.8212570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
4.2489 2.6446 1.7274 1.4477 1.0125 1.0125 1.0041 1.0041 0.9768 0.9768
0.7730 0.7730 0.6404 0.6404
free energy = -0.175518502366E+04 energy without entropy= -0.175520872489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.3500172E-06 (-0.3205315E-05)
number of electron 1152.0000011 magnetization
augmentation part 78.8212570 magnetization
free energy = -0.175518502331E+04 energy without entropy= -0.175520873694E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7090 2 -88.1788 3 -88.0404 4 -87.9854 5 -87.5402
6 -86.9419 7 -87.8594 8 -86.9565 9 -88.2070 10 -87.5962
11 -88.2614 12 -87.9476 13 -87.4834 14 -88.0850 15 -87.7857
16 -88.1259 17 -87.2418 18 -87.5485 19 -87.6104 20 -87.8885
21 -87.5923 22 -87.6888 23 -87.5372 24 -87.4594 25 -87.7616
26 -88.0853 27 -87.7152 28 -87.8374 29 -88.0889 30 -87.1833
31 -88.0752 32 -87.3792 33 -87.7896 34 -87.7630 35 -87.6928
36 -87.4320 37 -88.2132 38 -88.0942 39 -88.1005 40 -88.0198
41 -87.7832 42 -88.3225 43 -87.7164 44 -87.8320 45 -87.9579
46 -88.2442 47 -87.7739 48 -87.6375 49 -87.5637 50 -87.4046
51 -88.1066 52 -88.0591 53 -87.6139 54 -86.6872 55 -87.6000
56 -86.8649 57 -87.9716 58 -87.9050 59 -87.7820 60 -87.6764
61 -87.8550 62 -88.0475 63 -87.7939 64 -87.6703 65 -87.3017
66 -87.7947 67 -87.5104 68 -87.6595 69 -87.6649 70 -87.6702
71 -87.4387 72 -87.3418 73 -73.2269 74 -73.5877 75 -73.7548
76 -73.6608 77 -73.6629 78 -73.6441 79 -73.0751 80 -73.5066
81 -73.5654 82 -73.3237 83 -73.4610 84 -73.1156 85 -72.7389
86 -73.0868 87 -73.7909 88 -73.6992 89 -73.8184 90 -73.6174
91 -73.5837 92 -74.1749 93 -73.4463 94 -73.3408 95 -73.7812
96 -73.4404 97 -73.6398 98 -74.0591 99 -73.9125 100 -74.1102
101 -73.6487 102 -73.1796 103 -73.1570 104 -73.5559 105 -73.9110
106 -73.3342 107 -73.4970 108 -73.5592 109 -73.7041 110 -73.6827
111 -73.6515 112 -72.7567 113 -72.9574 114 -73.1466 115 -73.3072
116 -73.3467 117 -73.6636 118 -73.3620 119 -73.4666 120 -73.5114
121 -73.1667 122 -73.4652 123 -73.5788 124 -73.7594 125 -73.8921
126 -73.4033 127 -73.2907 128 -73.3618 129 -73.2667 130 -73.2896
131 -73.7344 132 -73.2626 133 -73.5056 134 -73.6083 135 -73.6074
136 -74.0442 137 -73.4315 138 -73.7229 139 -73.8529 140 -73.5887
141 -73.7137 142 -73.7499 143 -73.8125 144 -73.3622 145 -73.2616
146 -73.4698 147 -73.7395 148 -73.7308 149 -73.4449 150 -73.2234
151 -73.5993 152 -73.9288 153 -73.5883 154 -73.5958 155 -73.6600
156 -73.8581 157 -72.9523 158 -73.0627 159 -73.5873 160 -73.6701
161 -73.4675 162 -73.2557 163 -73.4580 164 -73.7881 165 -73.6169
166 -73.7186 167 -73.4333 168 -72.9956 169 -73.5258 170 -73.2985
171 -73.2056 172 -73.0851 173 -73.2327 174 -73.0663 175 -72.5873
176 -73.1671 177 -73.7781 178 -73.6323 179 -73.4151 180 -73.4690
181 -74.0262 182 -73.4982 183 -73.6959 184 -73.5100 185 -73.5281
186 -73.8417 187 -73.3680 188 -73.4701 189 -73.5287 190 -73.5545
191 -73.8537 192 -73.6563 193 -73.3850 194 -73.3053 195 -73.1650
196 -73.1239 197 -73.3835 198 -73.7550 199 -73.5238 200 -73.9343
201 -73.4510 202 -73.3280 203 -73.2586 204 -72.5469 205 -72.7140
206 -73.0199 207 -73.4808 208 -51.0185 209 -50.2793 210 -51.2508
211 -51.1055 212 -50.9434 213 -50.7893 214 -51.1257 215 -50.3532
216 -50.8761 217 -35.5913 218 -34.6985 219 -35.6149 220 -38.4512
221 -35.8810 222 -37.9069 223 -36.3782 224 -34.4028 225 -37.4157
226 -35.0692 227 -34.2701 228 -35.2807 229 -34.7177 230 -34.6338
231 -34.4770 232 -35.0673 233 -34.4998 234 -34.3527
E-fermi : 1.1535 XC(G=0): -8.4880 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2354 2.00000
2 -19.1466 2.00000
3 -19.0321 2.00000
4 -18.9670 2.00000
5 -18.9470 2.00000
6 -18.9283 2.00000
7 -18.9134 2.00000
8 -18.8594 2.00000
9 -18.8229 2.00000
10 -18.8148 2.00000
11 -18.7909 2.00000
12 -18.7646 2.00000
13 -18.7107 2.00000
14 -18.6840 2.00000
15 -18.6738 2.00000
16 -18.6401 2.00000
17 -18.5938 2.00000
18 -18.5782 2.00000
19 -18.5705 2.00000
20 -18.5414 2.00000
21 -18.5242 2.00000
22 -18.5014 2.00000
23 -18.4585 2.00000
24 -18.4396 2.00000
25 -18.4033 2.00000
26 -18.3779 2.00000
27 -18.3630 2.00000
28 -18.3316 2.00000
29 -18.2973 2.00000
30 -18.2624 2.00000
31 -18.2444 2.00000
32 -18.2363 2.00000
33 -18.2214 2.00000
34 -18.1845 2.00000
35 -18.1591 2.00000
36 -18.1364 2.00000
37 -18.0926 2.00000
38 -18.0189 2.00000
39 -18.0122 2.00000
40 -17.9894 2.00000
41 -17.9612 2.00000
42 -17.9443 2.00000
43 -17.9035 2.00000
44 -17.8839 2.00000
45 -17.8527 2.00000
46 -17.8332 2.00000
47 -17.8303 2.00000
48 -17.8037 2.00000
49 -17.7742 2.00000
50 -17.7622 2.00000
51 -17.7363 2.00000
52 -17.7260 2.00000
53 -17.7117 2.00000
54 -17.6858 2.00000
55 -17.6610 2.00000
56 -17.6429 2.00000
57 -17.6183 2.00000
58 -17.6158 2.00000
59 -17.5748 2.00000
60 -17.5674 2.00000
61 -17.5342 2.00000
62 -17.5250 2.00000
63 -17.5048 2.00000
64 -17.4882 2.00000
65 -17.4640 2.00000
66 -17.4630 2.00000
67 -17.4446 2.00000
68 -17.4365 2.00000
69 -17.4243 2.00000
70 -17.4138 2.00000
71 -17.3937 2.00000
72 -17.3814 2.00000
73 -17.3676 2.00000
74 -17.3583 2.00000
75 -17.3501 2.00000
76 -17.3331 2.00000
77 -17.3177 2.00000
78 -17.3039 2.00000
79 -17.2998 2.00000
80 -17.2932 2.00000
81 -17.2785 2.00000
82 -17.2632 2.00000
83 -17.2438 2.00000
84 -17.2276 2.00000
85 -17.2159 2.00000
86 -17.2086 2.00000
87 -17.2005 2.00000
88 -17.1897 2.00000
89 -17.1805 2.00000
90 -17.1675 2.00000
91 -17.1550 2.00000
92 -17.1490 2.00000
93 -17.1408 2.00000
94 -17.1277 2.00000
95 -17.1144 2.00000
96 -17.1003 2.00000
97 -17.0981 2.00000
98 -17.0888 2.00000
99 -17.0831 2.00000
100 -17.0644 2.00000
101 -17.0496 2.00000
102 -17.0399 2.00000
103 -17.0272 2.00000
104 -17.0165 2.00000
105 -17.0018 2.00000
106 -16.9949 2.00000
107 -16.9856 2.00000
108 -16.9801 2.00000
109 -16.9761 2.00000
110 -16.9689 2.00000
111 -16.9497 2.00000
112 -16.9312 2.00000
113 -16.9183 2.00000
114 -16.8826 2.00000
115 -16.8663 2.00000
116 -16.8512 2.00000
117 -16.8469 2.00000
118 -16.8111 2.00000
119 -16.7957 2.00000
120 -16.7898 2.00000
121 -16.7795 2.00000
122 -16.7560 2.00000
123 -16.7405 2.00000
124 -16.7362 2.00000
125 -16.7257 2.00000
126 -16.6958 2.00000
127 -16.6633 2.00000
128 -16.6093 2.00000
129 -16.5948 2.00000
130 -16.5667 2.00000
131 -16.4911 2.00000
132 -16.4087 2.00000
133 -16.3283 2.00000
134 -16.2314 2.00000
135 -16.1483 2.00000
136 -11.1089 2.00000
137 -11.0119 2.00000
138 -10.8366 2.00000
139 -10.6989 2.00000
140 -10.5880 2.00000
141 -10.5470 2.00000
142 -10.3520 2.00000
143 -9.6525 2.00000
144 -9.5677 2.00000
145 -9.1225 2.00000
146 -8.7629 2.00000
147 -8.6849 2.00000
148 -8.6255 2.00000
149 -8.5895 2.00000
150 -8.4901 2.00000
151 -8.4716 2.00000
152 -8.3886 2.00000
153 -8.3443 2.00000
154 -8.3202 2.00000
155 -8.2858 2.00000
156 -8.2223 2.00000
157 -8.1758 2.00000
158 -8.1442 2.00000
159 -8.0762 2.00000
160 -8.0202 2.00000
161 -8.0159 2.00000
162 -7.9492 2.00000
163 -7.9208 2.00000
164 -7.8524 2.00000
165 -7.8275 2.00000
166 -7.7885 2.00000
167 -7.7687 2.00000
168 -7.7346 2.00000
169 -7.7018 2.00000
170 -7.6064 2.00000
171 -7.5609 2.00000
172 -7.5109 2.00000
173 -7.4959 2.00000
174 -7.3867 2.00000
175 -7.3328 2.00000
176 -7.2216 2.00000
177 -7.1729 2.00000
178 -7.1239 2.00000
179 -7.0950 2.00000
180 -7.0063 2.00000
181 -6.9715 2.00000
182 -6.9653 2.00000
183 -6.9354 2.00000
184 -6.8754 2.00000
185 -6.7816 2.00000
186 -6.6248 2.00000
187 -6.5561 2.00000
188 -6.5299 2.00000
189 -6.4873 2.00000
190 -6.4519 2.00000
191 -6.4175 2.00000
192 -6.3925 2.00000
193 -6.3606 2.00000
194 -6.3404 2.00000
195 -6.3265 2.00000
196 -6.2701 2.00000
197 -6.2408 2.00000
198 -6.1498 2.00000
199 -6.1191 2.00000
200 -6.0946 2.00000
201 -6.0790 2.00000
202 -6.0613 2.00000
203 -6.0300 2.00000
204 -6.0077 2.00000
205 -5.9735 2.00000
206 -5.9335 2.00000
207 -5.8823 2.00000
208 -5.8305 2.00000
209 -5.7792 2.00000
210 -5.7231 2.00000
211 -5.6906 2.00000
212 -5.6790 2.00000
213 -5.6243 2.00000
214 -5.5925 2.00000
215 -5.5726 2.00000
216 -5.5528 2.00000
217 -5.4796 2.00000
218 -5.4588 2.00000
219 -5.4298 2.00000
220 -5.4199 2.00000
221 -5.3904 2.00000
222 -5.3731 2.00000
223 -5.3520 2.00000
224 -5.3330 2.00000
225 -5.3128 2.00000
226 -5.2851 2.00000
227 -5.2542 2.00000
228 -5.2472 2.00000
229 -5.2440 2.00000
230 -5.2348 2.00000
231 -5.2234 2.00000
232 -5.2141 2.00000
233 -5.1956 2.00000
234 -5.1682 2.00000
235 -5.1608 2.00000
236 -5.1437 2.00000
237 -5.1252 2.00000
238 -5.1192 2.00000
239 -5.1015 2.00000
240 -5.0767 2.00000
241 -5.0722 2.00000
242 -5.0573 2.00000
243 -5.0267 2.00000
244 -5.0165 2.00000
245 -5.0082 2.00000
246 -4.9876 2.00000
247 -4.9812 2.00000
248 -4.9625 2.00000
249 -4.9572 2.00000
250 -4.9382 2.00000
251 -4.9293 2.00000
252 -4.9127 2.00000
253 -4.9009 2.00000
254 -4.8930 2.00000
255 -4.8791 2.00000
256 -4.8658 2.00000
257 -4.8542 2.00000
258 -4.8356 2.00000
259 -4.8157 2.00000
260 -4.8101 2.00000
261 -4.7934 2.00000
262 -4.7832 2.00000
263 -4.7706 2.00000
264 -4.7528 2.00000
265 -4.7262 2.00000
266 -4.7198 2.00000
267 -4.7103 2.00000
268 -4.6931 2.00000
269 -4.6433 2.00000
270 -4.6219 2.00000
271 -4.6160 2.00000
272 -4.6070 2.00000
273 -4.5768 2.00000
274 -4.5457 2.00000
275 -4.5186 2.00000
276 -4.4698 2.00000
277 -4.3566 2.00000
278 -4.2504 2.00000
279 -4.2252 2.00000
280 -3.8538 2.00000
281 -3.7337 2.00000
282 -3.6370 2.00000
283 -3.6326 2.00000
284 -3.5970 2.00000
285 -3.5112 2.00000
286 -3.4877 2.00000
287 -3.4826 2.00000
288 -3.4482 2.00000
289 -3.4054 2.00000
290 -3.2608 2.00000
291 -3.2289 2.00000
292 -3.2122 2.00000
293 -3.1823 2.00000
294 -3.1493 2.00000
295 -3.1077 2.00000
296 -3.0906 2.00000
297 -3.0753 2.00000
298 -3.0462 2.00000
299 -3.0310 2.00000
300 -2.9996 2.00000
301 -2.9861 2.00000
302 -2.9774 2.00000
303 -2.9568 2.00000
304 -2.9465 2.00000
305 -2.9194 2.00000
306 -2.9079 2.00000
307 -2.8920 2.00000
308 -2.8845 2.00000
309 -2.8807 2.00000
310 -2.8627 2.00000
311 -2.8501 2.00000
312 -2.8279 2.00000
313 -2.8263 2.00000
314 -2.8088 2.00000
315 -2.7934 2.00000
316 -2.7707 2.00000
317 -2.7604 2.00000
318 -2.7526 2.00000
319 -2.7427 2.00000
320 -2.7397 2.00000
321 -2.7220 2.00000
322 -2.7142 2.00000
323 -2.6931 2.00000
324 -2.6884 2.00000
325 -2.6790 2.00000
326 -2.6606 2.00000
327 -2.6478 2.00000
328 -2.6325 2.00000
329 -2.6072 2.00000
330 -2.5976 2.00000
331 -2.5788 2.00000
332 -2.5589 2.00000
333 -2.5548 2.00000
334 -2.5514 2.00000
335 -2.5481 2.00000
336 -2.5379 2.00000
337 -2.5153 2.00000
338 -2.5039 2.00000
339 -2.4967 2.00000
340 -2.4833 2.00000
341 -2.4722 2.00000
342 -2.4597 2.00000
343 -2.4509 2.00000
344 -2.4287 2.00000
345 -2.4127 2.00000
346 -2.3922 2.00000
347 -2.3845 2.00000
348 -2.3816 2.00000
349 -2.3774 2.00000
350 -2.3562 2.00000
351 -2.3228 2.00000
352 -2.3198 2.00000
353 -2.3168 2.00000
354 -2.3099 2.00000
355 -2.2858 2.00000
356 -2.2817 2.00000
357 -2.2724 2.00000
358 -2.2627 2.00000
359 -2.2278 2.00000
360 -2.2173 2.00000
361 -2.2122 2.00000
362 -2.2039 2.00000
363 -2.1823 2.00000
364 -2.1740 2.00000
365 -2.1599 2.00000
366 -2.1370 2.00000
367 -2.1273 2.00000
368 -2.1124 2.00000
369 -2.0990 2.00000
370 -2.0873 2.00000
371 -2.0750 2.00000
372 -2.0500 2.00000
373 -2.0437 2.00000
374 -2.0369 2.00000
375 -2.0284 2.00000
376 -2.0174 2.00000
377 -2.0023 2.00000
378 -1.9864 2.00000
379 -1.9757 2.00000
380 -1.9673 2.00000
381 -1.9577 2.00000
382 -1.9346 2.00000
383 -1.9300 2.00000
384 -1.9245 2.00000
385 -1.9053 2.00000
386 -1.8989 2.00000
387 -1.8904 2.00000
388 -1.8788 2.00000
389 -1.8655 2.00000
390 -1.8609 2.00000
391 -1.8386 2.00000
392 -1.8224 2.00000
393 -1.8216 2.00000
394 -1.7999 2.00000
395 -1.7932 2.00000
396 -1.7921 2.00000
397 -1.7849 2.00000
398 -1.7781 2.00000
399 -1.7693 2.00000
400 -1.7658 2.00000
401 -1.7513 2.00000
402 -1.7409 2.00000
403 -1.7254 2.00000
404 -1.7121 2.00000
405 -1.7060 2.00000
406 -1.7024 2.00000
407 -1.6801 2.00000
408 -1.6660 2.00000
409 -1.6620 2.00000
410 -1.6479 2.00000
411 -1.6345 2.00000
412 -1.6275 2.00000
413 -1.6141 2.00000
414 -1.6008 2.00000
415 -1.5937 2.00000
416 -1.5893 2.00000
417 -1.5751 2.00000
418 -1.5510 2.00000
419 -1.5439 2.00000
420 -1.5410 2.00000
421 -1.5335 2.00000
422 -1.5209 2.00000
423 -1.5049 2.00000
424 -1.5003 2.00000
425 -1.4908 2.00000
426 -1.4785 2.00000
427 -1.4706 2.00000
428 -1.4492 2.00000
429 -1.4470 2.00000
430 -1.4296 2.00000
431 -1.4252 2.00000
432 -1.4236 2.00000
433 -1.4031 2.00000
434 -1.3703 2.00000
435 -1.3672 2.00000
436 -1.3634 2.00000
437 -1.3613 2.00000
438 -1.3507 2.00000
439 -1.3402 2.00000
440 -1.3199 2.00000
441 -1.3065 2.00000
442 -1.3020 2.00000
443 -1.2877 2.00000
444 -1.2806 2.00000
445 -1.2614 2.00000
446 -1.2562 2.00000
447 -1.2415 2.00000
448 -1.2274 2.00000
449 -1.2130 2.00000
450 -1.2082 2.00000
451 -1.1992 2.00000
452 -1.1940 2.00000
453 -1.1889 2.00000
454 -1.1680 2.00000
455 -1.1639 2.00000
456 -1.1569 2.00000
457 -1.1516 2.00000
458 -1.1467 2.00000
459 -1.1429 2.00000
460 -1.1307 2.00000
461 -1.1113 2.00000
462 -1.0901 2.00000
463 -1.0816 2.00000
464 -1.0732 2.00000
465 -1.0626 2.00000
466 -1.0582 2.00000
467 -1.0513 2.00000
468 -1.0378 2.00000
469 -1.0116 2.00000
470 -1.0072 2.00000
471 -0.9846 2.00000
472 -0.9787 2.00000
473 -0.9672 2.00000
474 -0.9621 2.00000
475 -0.9577 2.00000
476 -0.9377 2.00000
477 -0.9297 2.00000
478 -0.9217 2.00000
479 -0.9081 2.00000
480 -0.8974 2.00000
481 -0.8893 2.00000
482 -0.8777 2.00000
483 -0.8632 2.00000
484 -0.8611 2.00000
485 -0.8535 2.00000
486 -0.8372 2.00000
487 -0.8267 2.00000
488 -0.8173 2.00000
489 -0.8081 2.00000
490 -0.7906 2.00000
491 -0.7820 2.00000
492 -0.7791 2.00000
493 -0.7672 2.00000
494 -0.7564 2.00000
495 -0.7425 2.00000
496 -0.7378 2.00000
497 -0.7309 2.00000
498 -0.7286 2.00000
499 -0.7137 2.00000
500 -0.7035 2.00000
501 -0.6939 2.00000
502 -0.6879 2.00000
503 -0.6716 2.00000
504 -0.6602 2.00000
505 -0.6489 2.00000
506 -0.6310 2.00000
507 -0.6221 2.00000
508 -0.6092 2.00000
509 -0.5949 2.00000
510 -0.5886 2.00000
511 -0.5763 2.00000
512 -0.5728 2.00000
513 -0.5579 2.00000
514 -0.5532 2.00000
515 -0.5299 2.00000
516 -0.5257 2.00000
517 -0.5162 2.00000
518 -0.4998 2.00000
519 -0.4854 2.00000
520 -0.4776 2.00000
521 -0.4606 2.00000
522 -0.4518 2.00000
523 -0.4400 2.00000
524 -0.4307 2.00000
525 -0.4197 2.00000
526 -0.4060 2.00000
527 -0.3919 2.00000
528 -0.3860 2.00000
529 -0.3795 2.00000
530 -0.3759 2.00000
531 -0.3579 2.00000
532 -0.3446 2.00000
533 -0.3243 2.00000
534 -0.3206 2.00000
535 -0.3124 2.00000
536 -0.2991 2.00000
537 -0.2912 2.00000
538 -0.2795 2.00000
539 -0.2612 2.00000
540 -0.2568 2.00000
541 -0.2406 2.00000
542 -0.2213 2.00000
543 -0.2188 2.00000
544 -0.2057 2.00000
545 -0.1976 2.00000
546 -0.1854 2.00000
547 -0.1616 2.00000
548 -0.1308 2.00000
549 -0.1257 2.00000
550 -0.1099 2.00000
551 -0.0966 2.00000
552 -0.0923 2.00000
553 -0.0826 2.00000
554 -0.0742 2.00000
555 -0.0657 2.00000
556 -0.0494 2.00000
557 -0.0341 2.00000
558 -0.0185 2.00000
559 -0.0138 2.00000
560 0.0109 2.00000
561 0.0262 2.00000
562 0.0342 2.00000
563 0.0468 2.00000
564 0.0610 2.00000
565 0.0932 2.00000
566 0.1084 2.00000
567 0.1220 2.00000
568 0.1369 2.00000
569 0.2094 2.00000
570 0.2326 2.00000
571 0.3472 2.00000
572 0.4018 2.00000
573 0.4685 2.00001
574 0.6062 2.00075
575 0.9748 2.02050
576 0.9940 1.97873
577 5.3272 -0.00000
578 6.1225 -0.00000
579 6.2849 -0.00000
580 6.3329 -0.00000
581 6.4126 -0.00000
582 6.4838 0.00000
583 6.5798 0.00000
584 6.7923 0.00000
585 6.8951 0.00000
586 6.9313 0.00000
587 6.9735 0.00000
588 6.9886 0.00000
589 7.0406 0.00000
590 7.0953 0.00000
591 7.1366 0.00000
592 7.1734 0.00000
593 7.2235 0.00000
594 7.2346 0.00000
595 7.3554 0.00000
596 7.4248 0.00000
597 7.4570 0.00000
598 7.5429 0.00000
599 7.5796 0.00000
600 7.6317 0.00000
601 7.6665 0.00000
602 7.6902 0.00000
603 7.7264 0.00000
604 7.7561 0.00000
605 7.7600 0.00000
606 7.7903 0.00000
607 7.8271 0.00000
608 7.8956 0.00000
609 7.9021 0.00000
610 7.9212 0.00000
611 7.9655 0.00000
612 7.9748 0.00000
613 7.9972 0.00000
614 8.0232 0.00000
615 8.0561 0.00000
616 8.0931 0.00000
617 8.1049 0.00000
618 8.1213 0.00000
619 8.1635 0.00000
620 8.1927 0.00000
621 8.2120 0.00000
622 8.2444 0.00000
623 8.2551 0.00000
624 8.2810 0.00000
625 8.2965 0.00000
626 8.3376 0.00000
627 8.3425 0.00000
628 8.3666 0.00000
629 8.3759 0.00000
630 8.4043 0.00000
631 8.4343 0.00000
632 8.4594 0.00000
633 8.4732 0.00000
634 8.4856 0.00000
635 8.5275 0.00000
636 8.5603 0.00000
637 8.5734 0.00000
638 8.5862 0.00000
639 8.5967 0.00000
640 8.6109 0.00000
641 8.6205 0.00000
642 8.6652 0.00000
643 8.6872 0.00000
644 8.6937 0.00000
645 8.7241 0.00000
646 8.7597 0.00000
647 8.7823 0.00000
648 8.7906 0.00000
649 8.8149 0.00000
650 8.8469 0.00000
651 8.8634 0.00000
652 8.8867 0.00000
653 8.8948 0.00000
654 8.9275 0.00000
655 8.9291 0.00000
656 8.9518 0.00000
657 8.9697 0.00000
658 8.9998 0.00000
659 9.0228 0.00000
660 9.0396 0.00000
661 9.0631 0.00000
662 9.0935 0.00000
663 9.1168 0.00000
664 9.1324 0.00000
665 9.1585 0.00000
666 9.1699 0.00000
667 9.2056 0.00000
668 9.2183 0.00000
669 9.2255 0.00000
670 9.2418 0.00000
671 9.2666 0.00000
672 9.2903 0.00000
673 9.2910 0.00000
674 9.3030 0.00000
675 9.3459 0.00000
676 9.3665 0.00000
677 9.3834 0.00000
678 9.3981 0.00000
679 9.4186 0.00000
680 9.4324 0.00000
681 9.4491 0.00000
682 9.4611 0.00000
683 9.4747 0.00000
684 9.5037 0.00000
685 9.5195 0.00000
686 9.5293 0.00000
687 9.5383 0.00000
688 9.5604 0.00000
689 9.5685 0.00000
690 9.5834 0.00000
691 9.6044 0.00000
692 9.6169 0.00000
693 9.6340 0.00000
694 9.6557 0.00000
695 9.6766 0.00000
696 9.7092 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.879 26.343 0.010 0.004 0.001 0.019 0.007 0.002
26.343 36.763 0.014 0.005 0.002 0.026 0.010 0.003
0.010 0.014 4.227 -0.000 0.001 7.881 -0.000 0.001
0.004 0.005 -0.000 4.226 0.000 -0.000 7.879 0.001
0.001 0.002 0.001 0.000 4.224 0.001 0.001 7.876
0.019 0.026 7.881 -0.000 0.001 14.706 -0.000 0.002
0.007 0.010 -0.000 7.879 0.001 -0.000 14.702 0.002
0.002 0.003 0.001 0.001 7.876 0.002 0.002 14.696
total augmentation occupancy for first ion, spin component: 1
11.606 -6.030 0.335 0.309 -0.453 -0.121 -0.116 0.177
-6.030 3.271 -0.216 -0.188 0.265 0.077 0.069 -0.101
0.335 -0.216 6.069 0.223 -0.038 -2.002 -0.081 0.011
0.309 -0.188 0.223 5.394 -0.083 -0.080 -1.753 0.026
-0.453 0.265 -0.038 -0.083 4.807 0.011 0.026 -1.517
-0.121 0.077 -2.002 -0.080 0.011 0.681 0.030 -0.004
-0.116 0.069 -0.081 -1.753 0.026 0.030 0.588 -0.009
0.177 -0.101 0.011 0.026 -1.517 -0.004 -0.009 0.497
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13759.49943-13414.46212-11973.90904 138.29531 346.23882 190.06352
Hartree 9204.67133 9309.66243 9849.24165 55.23651 195.87382 92.50884
E(xc) -5288.39872 -5288.57822 -5283.88546 0.82279 0.56961 0.18506
Local -12218.98971-12620.79772-14516.00951 -184.47003 -532.32455 -275.19007
n-local -1148.25142 -1148.97207 -1145.80170 -1.54749 1.54512 2.98475
augment 582.61737 582.90823 575.42603 -0.77759 -1.09318 -0.81205
Kinetic 21082.10890 21071.66470 20896.80987 -31.62197 -34.71972 -20.84920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -117.0956890 -79.9287666 -169.4821603 -24.0624710 -23.9100712 -11.1091514
in kB -58.7365763 -40.0932104 -85.0142471 -12.0700187 -11.9935732 -5.5724811
external PRESSURE = -61.2813446 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.114E+02 -.269E+02 0.139E+02 0.101E+02 0.252E+02 -.141E+02 0.194E+01 -.768E+00 -.104E+01 0.100E-03 -.927E-03 -.641E-03
-.826E+00 0.900E+01 -.375E+01 -.159E+00 -.425E+01 0.572E+01 -.512E+00 -.402E+01 -.143E+01 0.590E-03 0.143E-03 0.271E-03
0.401E+02 -.239E+02 0.144E+02 -.359E+02 0.211E+02 -.131E+02 -.435E+01 0.199E+01 -.874E+00 -.384E-03 0.653E-03 0.744E-03
0.176E+02 0.123E+02 -.853E+01 -.175E+02 -.110E+02 0.941E+01 0.667E+00 -.112E+01 -.732E+00 0.660E-03 0.858E-04 0.650E-03
0.252E+02 -.280E+02 0.488E+02 -.281E+02 0.242E+02 -.503E+02 0.414E+01 0.300E+01 0.461E+00 0.582E-03 0.601E-03 -.128E-03
0.153E+02 -.292E+02 0.494E+02 -.180E+02 0.344E+02 -.519E+02 -.249E+00 -.599E+01 0.137E+01 -.113E-02 -.105E-02 -.151E-02
0.301E+02 0.166E+02 0.222E+02 -.268E+02 -.156E+02 -.188E+02 -.315E+01 -.125E+01 -.311E+01 0.635E-03 0.927E-04 0.811E-03
-.358E+01 0.636E+02 -.306E+02 0.870E+00 -.667E+02 0.311E+02 0.260E+01 0.191E+01 0.626E+00 -.120E-02 -.746E-03 -.150E-03
-.306E+02 0.754E+01 -.137E+02 0.255E+02 -.773E+01 0.108E+02 0.411E+01 -.824E+00 0.366E+01 0.131E-03 0.479E-03 -.193E-03
0.447E+02 0.143E+02 -.536E+02 -.464E+02 -.119E+02 0.558E+02 0.264E+01 -.195E+01 -.241E+01 -.841E-04 -.552E-03 -.168E-03
0.307E+02 -.438E+01 0.605E+01 -.287E+02 0.534E+01 -.653E+01 -.617E+00 0.138E+00 -.235E+00 -.562E-03 -.267E-03 0.532E-03
-.174E+02 0.140E+02 -.170E+02 0.137E+02 -.135E+02 0.146E+02 0.877E+01 0.624E+00 0.455E+01 -.707E-03 0.243E-04 0.126E-03
-.809E+02 0.178E+02 0.251E+02 0.813E+02 -.169E+02 -.264E+02 -.186E+01 -.130E+01 0.197E+01 -.187E-03 -.145E-03 0.127E-03
-.898E+00 0.399E+02 -.536E+01 0.105E+01 -.390E+02 0.465E+01 0.123E+01 -.174E+01 -.248E+00 0.527E-03 0.112E-02 -.164E-03
0.115E+02 0.173E+01 -.106E+02 -.101E+02 -.218E+01 0.815E+01 -.193E+01 0.141E+00 0.318E+01 0.142E-04 -.938E-03 0.179E-03
0.153E+02 0.443E+01 -.430E+01 -.152E+02 -.584E+01 0.403E+01 0.723E+00 0.292E+01 0.171E+01 0.537E-03 -.688E-03 -.446E-04
-.405E+02 0.583E+01 0.353E+02 0.450E+02 -.390E+01 -.350E+02 -.515E+01 -.510E+01 -.420E+00 0.328E-03 0.158E-04 0.352E-03
0.135E+02 0.169E+02 -.436E+02 -.180E+02 -.126E+02 0.451E+02 0.441E+01 -.277E+01 -.240E+01 0.165E-03 -.270E-03 -.390E-03
0.661E+01 -.889E+01 0.785E+01 -.665E+01 0.956E+01 -.556E+01 0.821E+00 -.459E+00 -.391E+01 -.448E-03 -.114E-03 0.117E-03
0.605E+02 0.756E+01 -.790E+01 -.535E+02 -.781E+01 0.657E+01 -.775E+01 -.505E+00 -.665E+00 0.182E-03 -.774E-04 0.632E-03
-.555E+02 0.640E+00 0.406E+02 0.593E+02 0.144E+01 -.400E+02 -.514E+01 -.244E+01 -.135E+01 0.170E-04 -.252E-03 -.504E-03
0.260E+02 0.121E+02 -.403E+02 -.299E+02 -.917E+01 0.434E+02 0.413E+01 -.143E+01 -.378E+01 0.294E-03 -.466E-03 0.177E-03
0.483E+01 -.323E+02 -.116E+02 -.544E+01 0.311E+02 0.107E+02 -.102E+01 0.137E+01 0.390E+01 -.325E-03 0.687E-03 0.197E-03
0.359E+02 -.352E+02 -.109E+02 -.321E+02 0.300E+02 0.980E+01 -.504E+01 0.133E+02 -.812E+00 0.114E-02 0.156E-02 0.140E-02
-.126E+02 -.342E+02 0.220E+02 0.125E+02 0.323E+02 -.201E+02 -.133E+01 0.166E+01 -.256E+01 -.376E-03 0.615E-04 0.217E-03
-.387E+02 0.196E+01 0.480E+01 0.345E+02 -.119E+01 -.423E+01 0.410E+01 -.445E+00 0.206E+00 -.213E-04 0.199E-03 -.350E-04
0.138E+02 -.157E+02 0.751E+01 -.121E+02 0.135E+02 -.791E+01 -.228E+00 0.439E+00 0.118E+01 0.361E-04 0.753E-03 0.614E-03
0.186E+02 0.222E+02 0.103E+02 -.163E+02 -.190E+02 -.886E+01 -.315E+01 -.243E+01 -.234E+01 0.630E-05 -.171E-03 -.444E-03
-.107E+00 -.260E+02 0.679E+00 0.106E+01 0.247E+02 0.442E+00 -.153E+01 -.309E+00 -.209E+01 -.449E-03 -.112E-03 -.802E-03
-.874E+01 -.338E+02 0.582E+02 0.528E+01 0.369E+02 -.600E+02 0.280E+01 -.353E+01 0.162E+01 0.808E-03 -.665E-03 -.194E-03
0.380E+02 0.800E+00 0.739E+01 -.342E+02 -.144E+01 -.539E+01 -.426E+01 0.468E+00 -.175E+01 -.471E-03 0.418E-03 -.284E-03
-.849E+00 0.751E+02 -.307E+02 -.880E+00 -.771E+02 0.313E+02 0.203E+01 0.213E+01 -.783E+00 -.174E-04 0.774E-03 -.825E-04
-.331E+02 0.182E+02 -.142E+02 0.297E+02 -.154E+02 0.120E+02 0.403E+01 -.574E+01 0.703E+00 0.491E-03 0.453E-03 -.582E-03
0.465E+01 0.291E+02 0.596E+01 -.377E+01 -.270E+02 -.585E+01 0.612E-01 -.248E+01 -.296E+01 0.175E-03 -.366E-03 -.526E-03
-.188E+02 0.438E+01 -.311E+02 0.222E+02 -.624E+01 0.354E+02 -.377E+01 0.161E+01 -.606E+01 -.184E-03 -.687E-03 -.993E-03
0.549E+02 -.101E+02 0.279E+02 -.581E+02 0.612E+01 -.290E+02 0.523E+01 0.499E+01 0.189E+01 0.558E-03 -.803E-03 -.118E-02
-.230E+02 0.950E+01 -.932E+01 0.189E+02 -.962E+01 0.791E+01 0.346E+01 -.171E+00 0.106E+01 -.722E-03 0.394E-03 0.584E-03
-.225E+02 0.289E+02 -.542E+01 0.202E+02 -.287E+02 0.667E+01 0.128E+01 -.490E+00 -.816E+00 -.123E-03 0.151E-02 0.605E-03
0.997E+01 -.816E+01 0.416E+01 -.923E+01 0.779E+01 -.408E+01 0.872E+00 -.318E+00 -.137E+01 0.158E-03 -.433E-03 0.847E-03
0.124E+02 0.207E+02 0.399E+01 -.106E+02 -.195E+02 -.328E+01 -.157E+01 0.499E+00 -.876E+00 -.812E-03 -.281E-03 0.476E-03
0.849E+01 -.224E+02 0.514E+00 -.605E+01 0.194E+02 -.861E+00 -.468E+01 0.193E+01 0.137E+01 -.366E-04 -.382E-03 -.690E-03
-.117E+02 0.320E+01 0.515E+01 0.104E+02 -.474E+01 -.542E+01 0.500E+00 0.253E+01 -.332E+00 -.224E-03 0.268E-03 0.102E-03
0.181E+01 -.481E+01 0.217E+01 -.211E+01 0.569E+01 -.151E+01 0.106E+00 -.468E+00 -.103E+01 -.378E-03 -.113E-03 0.320E-03
0.342E+02 -.463E+01 -.199E+02 -.295E+02 0.332E+01 0.172E+02 -.463E+01 0.410E+01 0.209E+01 -.673E-04 0.745E-03 0.702E-04
0.139E+02 -.999E+01 0.117E+01 -.117E+02 0.924E+01 -.175E+01 -.453E+01 -.790E+00 0.131E+01 -.560E-03 0.287E-04 0.488E-03
-.153E+02 0.249E+01 0.465E+01 0.167E+02 -.374E+01 -.288E+01 -.229E+01 0.296E+01 -.211E+01 -.327E-03 -.104E-02 -.191E-03
-.161E+01 -.217E+02 -.564E+01 0.387E-01 0.217E+02 0.597E+01 0.489E+00 -.112E+01 0.667E+00 -.365E-03 0.165E-04 -.251E-03
0.136E+02 -.286E+02 -.227E+01 -.106E+02 0.255E+02 0.306E+01 -.209E+01 0.787E+01 -.175E+01 0.764E-04 -.283E-03 0.138E-03
-.152E+02 -.117E+02 0.227E+02 0.158E+02 0.124E+02 -.214E+02 0.249E+00 -.492E+01 -.360E+01 0.487E-03 -.688E-03 0.145E-04
-.711E+02 -.105E+01 -.259E+02 0.730E+02 0.555E+00 0.269E+02 -.341E+01 0.344E+00 -.439E+00 -.445E-03 -.544E-04 -.358E-03
0.185E+02 -.323E+02 0.145E+02 -.159E+02 0.288E+02 -.127E+02 -.271E+01 0.297E+01 -.217E+01 -.271E-03 0.909E-03 0.617E-03
-.115E+02 0.234E+02 0.397E+01 0.113E+02 -.214E+02 -.272E+01 -.597E+00 -.228E+01 -.130E+01 -.471E-03 0.176E-04 0.103E-03
-.202E+02 -.331E+02 -.108E+02 0.195E+02 0.301E+02 0.107E+02 0.187E+01 0.339E+01 0.101E+01 0.225E-03 -.531E-04 -.455E-04
-.283E+01 -.693E+02 0.499E+02 -.736E+00 0.686E+02 -.522E+02 0.189E+01 0.167E+01 0.259E+01 -.346E-03 0.424E-03 0.148E-03
0.976E+01 0.200E+02 0.151E+01 -.840E+01 -.196E+02 -.554E+00 -.445E+00 -.231E+01 -.427E+00 0.316E-03 -.147E-03 -.395E-03
-.149E+02 0.748E+02 -.286E+02 0.124E+02 -.785E+02 0.286E+02 0.335E+01 0.320E+01 0.809E+00 0.750E-03 -.319E-03 -.406E-04
-.310E+02 0.890E+01 -.117E+02 0.273E+02 -.802E+01 0.105E+02 0.302E+01 -.708E+00 0.121E+01 -.287E-03 0.637E-03 0.476E-03
-.953E+01 0.231E+02 0.663E+00 0.110E+02 -.234E+02 -.437E+00 -.134E+01 0.991E+00 -.773E+00 -.345E-04 0.229E-03 -.439E-03
0.594E+01 -.265E+01 0.858E+01 -.589E+01 0.285E+01 -.886E+01 0.137E+01 -.801E+00 -.159E+00 0.746E-03 -.983E-03 -.370E-03
-.989E+01 0.277E+02 0.145E+02 0.862E+01 -.262E+02 -.134E+02 0.126E+01 -.604E+00 -.305E+00 -.360E-03 -.295E-03 -.672E-03
-.389E+02 0.749E+01 -.196E+02 0.349E+02 -.743E+01 0.168E+02 0.350E+01 -.433E+00 0.357E+01 0.844E-03 -.128E-04 0.102E-03
-.159E+02 0.181E+02 -.458E+01 0.144E+02 -.198E+02 0.439E+01 0.177E+01 0.482E+00 -.404E+00 -.298E-03 0.452E-03 0.186E-03
0.115E+02 -.140E+02 -.140E+02 -.103E+02 0.134E+02 0.129E+02 0.515E-01 -.547E+00 0.499E+00 -.199E-03 -.549E-03 0.952E-03
0.854E+01 0.267E+02 -.611E+01 -.738E+01 -.241E+02 0.638E+01 -.102E+01 -.798E+00 -.144E+00 -.318E-03 -.634E-03 -.125E-03
-.466E+02 0.120E+02 0.271E+02 0.526E+02 -.880E+01 -.281E+02 -.917E+01 -.408E+01 0.215E+01 -.213E-03 -.181E-03 0.399E-03
-.290E+02 0.945E+00 0.141E+02 0.279E+02 -.145E+01 -.126E+02 -.266E-01 0.177E+01 -.210E+01 0.115E-04 -.371E-03 -.112E-02
-.671E+01 -.114E+02 0.186E+01 0.630E+01 0.109E+02 -.293E+01 -.290E+00 0.756E+00 0.178E+00 0.452E-03 0.346E-03 -.209E-03
0.220E+02 0.852E+00 0.391E+01 -.186E+02 0.169E+00 -.238E+01 -.198E+01 -.196E+00 -.171E+01 0.291E-03 -.141E-03 0.911E-04
-.331E+01 -.173E+02 -.735E+01 0.405E+01 0.173E+02 0.692E+01 -.129E+01 0.353E+00 0.223E+01 0.606E-03 0.145E-03 0.314E-03
0.134E+02 -.520E+01 -.315E+02 -.171E+02 0.683E+01 0.360E+02 0.358E+01 -.292E+00 -.558E+01 -.356E-03 -.303E-03 0.256E-03
0.706E+01 -.416E+02 -.997E+01 -.583E+01 0.387E+02 0.106E+02 -.114E+01 0.254E+01 -.348E+00 0.393E-03 0.592E-03 0.384E-03
0.541E+02 -.197E+02 -.160E+02 -.466E+02 0.167E+02 0.140E+02 -.886E+01 0.883E+01 0.158E+01 -.650E-03 0.999E-03 -.286E-03
0.101E+02 -.694E+02 -.642E+02 -.116E+02 0.806E+02 0.780E+02 0.165E+01 -.110E+02 -.138E+02 -.443E-03 -.116E-02 -.204E-02
0.289E+02 0.169E+02 0.415E+02 -.328E+02 -.296E+02 -.546E+02 0.406E+01 0.130E+02 0.130E+02 0.134E-02 0.184E-03 -.300E-03
-.368E+01 -.411E+02 0.989E+02 0.930E+01 0.531E+02 -.114E+03 -.599E+01 -.120E+02 0.145E+02 -.182E-03 -.232E-02 -.355E-03
0.318E+02 0.358E+02 -.111E+03 -.300E+02 -.476E+02 0.125E+03 -.201E+01 0.118E+02 -.133E+02 0.133E-02 -.580E-03 0.474E-03
0.564E+02 0.343E+01 0.774E+02 -.690E+02 -.458E+01 -.907E+02 0.116E+02 0.109E+01 0.135E+02 0.199E-02 -.242E-03 -.353E-03
0.494E+02 0.221E+02 -.100E+03 -.640E+02 -.290E+02 0.117E+03 0.158E+02 0.698E+01 -.157E+02 0.386E-03 -.453E-03 -.661E-03
0.749E+01 -.685E+02 -.638E+02 0.429E+01 0.786E+02 0.777E+02 -.130E+02 -.105E+02 -.139E+02 0.109E-02 0.494E-03 0.902E-03
-.124E+02 -.833E+02 -.526E+02 0.202E+02 0.954E+02 0.683E+02 -.745E+01 -.120E+02 -.156E+02 -.670E-04 0.501E-03 0.120E-02
0.196E+02 -.290E+02 0.762E+02 -.191E+02 0.398E+02 -.857E+02 -.108E+01 -.103E+02 0.973E+01 0.485E-03 -.823E-03 0.102E-02
-.422E+01 0.828E+02 -.832E+02 0.906E+01 -.939E+02 0.973E+02 -.468E+01 0.127E+02 -.130E+02 -.434E-03 -.933E-03 -.633E-03
0.352E+02 0.430E+02 0.602E+02 -.412E+02 -.495E+02 -.726E+02 0.774E+01 0.705E+01 0.106E+02 -.122E-02 -.946E-03 0.633E-03
0.476E+02 0.939E+01 -.739E+02 -.599E+02 -.776E+01 0.897E+02 0.113E+02 -.888E+00 -.166E+02 -.253E-03 -.130E-02 0.111E-02
-.215E+02 -.102E+02 -.372E+02 0.325E+02 0.502E+01 0.530E+02 -.125E+02 0.556E+01 -.153E+02 -.567E-03 -.786E-03 -.251E-02
-.251E+02 -.303E+02 0.893E+02 0.365E+02 0.254E+02 -.992E+02 -.105E+02 0.568E+01 0.100E+02 -.121E-03 -.983E-03 -.445E-03
-.130E+02 -.179E+02 -.492E+02 0.192E+02 0.294E+02 0.605E+02 -.621E+01 -.110E+02 -.119E+02 -.133E-03 0.179E-04 0.262E-03
0.527E+01 0.561E+02 0.479E+02 -.994E+00 -.687E+02 -.631E+02 -.440E+01 0.134E+02 0.147E+02 -.126E-05 -.954E-03 -.465E-03
0.367E+02 -.394E+02 0.654E+02 -.446E+02 0.516E+02 -.814E+02 0.800E+01 -.120E+02 0.167E+02 -.360E-03 0.383E-03 -.243E-03
0.337E+02 0.268E+02 -.767E+02 -.423E+02 -.357E+02 0.840E+02 0.878E+01 0.761E+01 -.734E+01 -.522E-04 0.451E-03 0.333E-03
0.230E+02 -.440E+02 0.732E+02 -.358E+02 0.567E+02 -.870E+02 0.134E+02 -.132E+02 0.135E+02 -.604E-03 0.210E-03 -.116E-02
0.726E+02 0.543E+02 -.692E+02 -.930E+02 -.653E+02 0.791E+02 0.158E+02 0.112E+02 -.114E+02 -.558E-03 0.148E-03 0.593E-03
-.921E+02 0.810E+02 0.620E+02 0.105E+03 -.945E+02 -.731E+02 -.125E+02 0.137E+02 0.107E+02 -.303E-03 0.211E-03 -.221E-03
-.358E+02 -.298E+01 -.334E+02 0.397E+02 0.136E+02 0.460E+02 -.388E+01 -.108E+02 -.129E+02 -.306E-03 0.805E-04 0.150E-02
0.112E+01 0.707E+02 0.694E+02 0.309E+01 -.850E+02 -.837E+02 -.415E+01 0.139E+02 0.145E+02 0.498E-03 -.554E-04 -.277E-03
0.255E+02 -.485E+01 0.858E+02 -.388E+02 0.113E+02 -.105E+03 0.136E+02 -.715E+01 0.186E+02 -.129E-02 -.638E-03 -.176E-03
0.516E+02 0.216E+02 -.839E+02 -.623E+02 -.338E+02 0.957E+02 0.108E+02 0.114E+02 -.125E+02 0.107E-02 -.133E-03 0.127E-02
0.536E+02 -.329E+02 0.690E+02 -.673E+02 0.428E+02 -.808E+02 0.132E+02 -.988E+01 0.118E+02 0.871E-03 -.383E-03 0.374E-03
0.411E+02 0.545E+02 -.639E+02 -.550E+02 -.655E+02 0.747E+02 0.137E+02 0.110E+02 -.108E+02 -.210E-03 -.150E-02 0.154E-02
-.239E+02 -.173E+02 -.659E+02 0.372E+02 0.297E+02 0.773E+02 -.141E+02 -.125E+02 -.103E+02 0.987E-03 0.680E-03 0.145E-03
-.254E+02 0.659E+02 0.745E+02 0.357E+02 -.770E+02 -.900E+02 -.118E+02 0.111E+02 0.143E+02 -.357E-03 0.240E-03 -.922E-03
-.276E+02 -.314E+02 -.471E+02 0.357E+02 0.414E+02 0.609E+02 -.867E+01 -.112E+02 -.133E+02 -.503E-03 0.511E-03 0.388E-03
-.195E+02 0.605E+02 0.567E+02 0.284E+02 -.741E+02 -.734E+02 -.904E+01 0.137E+02 0.171E+02 -.490E-03 0.150E-03 -.317E-03
0.343E+02 -.315E+02 0.682E+02 -.428E+02 0.437E+02 -.766E+02 0.742E+01 -.100E+02 0.928E+01 -.635E-04 0.115E-02 -.835E-04
0.113E+01 -.279E+01 -.804E+02 0.323E+01 -.339E+01 0.931E+02 -.400E+01 0.816E+01 -.106E+02 0.575E-03 -.229E-03 0.101E-03
0.703E+02 -.330E+02 0.814E+02 -.861E+02 0.417E+02 -.994E+02 0.161E+02 -.882E+01 0.177E+02 -.166E-04 0.348E-03 -.702E-03
0.262E+02 0.405E+02 -.874E+02 -.331E+02 -.533E+02 0.103E+03 0.968E+01 0.126E+02 -.133E+02 -.610E-03 0.567E-04 -.109E-02
-.826E+02 0.326E+02 0.677E+02 0.993E+02 -.427E+02 -.776E+02 -.162E+02 0.108E+02 0.106E+02 -.584E-03 0.195E-03 -.140E-02
-.589E+02 -.346E+02 -.436E+02 0.678E+02 0.441E+02 0.585E+02 -.852E+01 -.937E+01 -.149E+02 -.797E-03 -.177E-04 0.296E-03
-.311E+02 0.775E+02 0.599E+02 0.448E+02 -.103E+03 -.742E+02 -.120E+02 0.194E+02 0.166E+02 0.649E-03 0.231E-02 0.168E-02
0.445E+02 -.204E+02 0.604E+02 -.590E+02 0.212E+02 -.695E+02 0.145E+02 -.122E+01 0.752E+01 -.457E-03 0.105E-02 0.739E-03
-.335E+02 -.188E+02 -.475E+02 0.448E+02 0.112E+02 0.536E+02 -.118E+02 0.707E+01 -.586E+01 -.215E-03 0.868E-03 0.209E-03
0.547E+02 -.593E+02 0.630E+02 -.725E+02 0.688E+02 -.759E+02 0.186E+02 -.100E+02 0.132E+02 0.488E-03 0.108E-02 0.191E-02
0.535E+02 0.213E+02 -.875E+02 -.668E+02 -.305E+02 0.102E+03 0.142E+02 0.940E+01 -.148E+02 0.765E-03 0.265E-02 0.160E-02
-.300E+02 0.562E+02 0.486E+02 0.451E+02 -.712E+02 -.563E+02 -.161E+02 0.156E+02 0.758E+01 -.404E-03 0.740E-03 0.166E-03
0.132E+02 -.751E+02 -.716E+02 -.194E+02 0.891E+02 0.885E+02 0.646E+01 -.142E+02 -.167E+02 -.281E-03 0.256E-03 -.107E-02
0.304E+02 0.247E+02 0.579E+02 -.416E+02 -.372E+02 -.689E+02 0.115E+02 0.131E+02 0.106E+02 -.323E-03 0.409E-03 -.982E-03
-.511E+02 -.360E+02 0.892E+02 0.641E+02 0.470E+02 -.100E+03 -.131E+02 -.122E+02 0.990E+01 -.718E-03 -.297E-03 0.146E-02
-.209E+02 0.445E+02 -.720E+02 0.279E+02 -.539E+02 0.853E+02 -.695E+01 0.106E+02 -.120E+02 0.904E-05 -.877E-03 -.170E-02
0.279E+02 -.566E+01 0.893E+02 -.384E+02 0.488E+01 -.104E+03 0.114E+02 0.108E+01 0.140E+02 -.276E-03 0.265E-03 -.345E-03
0.287E+02 -.221E+02 -.697E+02 -.388E+02 0.274E+02 0.853E+02 0.112E+02 -.556E+01 -.152E+02 -.178E-03 -.729E-03 -.105E-02
-.476E+02 -.676E+01 -.888E+02 0.621E+02 0.309E+01 0.105E+03 -.150E+02 0.405E+01 -.165E+02 0.412E-03 -.379E-03 -.379E-03
-.300E+02 -.136E+02 0.634E+02 0.458E+02 0.130E+02 -.755E+02 -.155E+02 0.628E+00 0.123E+02 -.934E-04 0.876E-04 -.124E-02
0.175E+02 -.677E+02 -.729E+02 -.235E+02 0.822E+02 0.858E+02 0.650E+01 -.139E+02 -.133E+02 -.835E-03 -.931E-03 0.543E-03
-.218E+02 -.432E+02 0.555E+02 0.311E+02 0.578E+02 -.662E+02 -.967E+01 -.147E+02 0.106E+02 -.949E-03 -.524E-03 -.740E-03
-.169E+02 0.918E+02 -.799E+02 0.214E+02 -.105E+03 0.941E+02 -.435E+01 0.136E+02 -.138E+02 0.319E-04 0.101E-02 0.771E-03
0.318E+02 0.713E+02 0.419E+02 -.411E+02 -.797E+02 -.534E+02 0.907E+01 0.826E+01 0.114E+02 0.141E-02 -.788E-04 -.342E-03
0.245E+02 -.178E+02 -.740E+02 -.314E+02 0.281E+02 0.891E+02 0.700E+01 -.100E+02 -.149E+02 -.946E-03 0.619E-03 0.474E-03
-.422E+02 0.282E+01 -.328E+02 0.555E+02 -.116E+02 0.473E+02 -.142E+02 0.892E+01 -.139E+02 -.562E-03 0.863E-04 -.448E-03
-.170E+02 -.645E+02 0.839E+02 0.282E+02 0.719E+02 -.902E+02 -.853E+01 -.678E+01 0.722E+01 -.235E-02 -.158E-02 -.779E-03
0.173E+02 -.149E+02 -.247E+02 -.236E+02 0.254E+02 0.272E+02 0.667E+01 -.897E+01 -.275E+01 0.733E-03 -.684E-03 0.189E-03
-.228E+02 0.389E+02 0.880E+02 0.312E+02 -.502E+02 -.102E+03 -.825E+01 0.104E+02 0.146E+02 0.961E-03 -.127E-02 -.191E-02
0.165E+02 -.595E+02 0.387E+02 -.244E+02 0.795E+02 -.516E+02 0.731E+01 -.177E+02 0.148E+02 0.635E-03 -.664E-03 -.198E-02
0.451E+02 0.467E+02 -.426E+02 -.522E+02 -.598E+02 0.557E+02 0.714E+01 0.131E+02 -.133E+02 0.444E-03 -.371E-03 -.242E-03
0.648E+02 -.378E+02 0.606E+02 -.792E+02 0.509E+02 -.687E+02 0.137E+02 -.135E+02 0.838E+01 0.123E-02 -.129E-02 -.178E-02
-.115E+02 -.363E+01 -.881E+02 0.198E+02 0.114E+02 0.104E+03 -.104E+02 -.737E+01 -.141E+02 -.943E-04 -.190E-03 0.170E-03
-.173E+02 0.460E+02 0.648E+02 0.315E+02 -.533E+02 -.824E+02 -.149E+02 0.744E+01 0.175E+02 -.583E-03 -.863E-03 -.761E-03
0.528E+02 -.234E+00 -.460E+02 -.640E+02 0.124E+02 0.558E+02 0.115E+02 -.128E+02 -.964E+01 -.970E-03 0.709E-03 0.100E-02
-.306E+02 0.625E+02 0.585E+02 0.359E+02 -.755E+02 -.707E+02 -.480E+01 0.120E+02 0.123E+02 -.540E-03 0.133E-02 0.124E-03
0.134E+02 -.344E+02 0.745E+02 -.181E+02 0.477E+02 -.886E+02 0.505E+01 -.133E+02 0.144E+02 -.373E-03 0.592E-03 0.236E-03
0.210E+02 0.251E+02 -.799E+02 -.299E+02 -.366E+02 0.950E+02 0.914E+01 0.122E+02 -.148E+02 -.540E-03 -.825E-03 0.383E-03
0.359E+02 -.373E+02 0.530E+02 -.503E+02 0.473E+02 -.636E+02 0.143E+02 -.101E+02 0.106E+02 -.300E-03 0.609E-05 0.111E-02
0.400E+02 0.564E+02 -.529E+02 -.525E+02 -.677E+02 0.630E+02 0.125E+02 0.112E+02 -.981E+01 -.746E-04 -.260E-03 0.205E-02
-.449E+02 -.310E+01 -.940E+02 0.566E+02 0.113E+02 0.108E+03 -.126E+02 -.842E+01 -.139E+02 -.127E-03 0.106E-02 0.124E-02
-.377E+02 0.546E+02 0.791E+02 0.529E+02 -.603E+02 -.980E+02 -.168E+02 0.563E+01 0.187E+02 0.978E-03 0.140E-02 0.396E-04
-.320E+02 -.360E+01 -.984E+02 0.390E+02 0.152E+02 0.114E+03 -.727E+01 -.124E+02 -.151E+02 -.569E-03 -.374E-03 -.133E-02
-.100E+02 0.623E+02 0.632E+02 0.160E+02 -.794E+02 -.769E+02 -.556E+01 0.149E+02 0.153E+02 0.292E-04 0.113E-02 -.788E-03
0.105E+02 -.334E+02 0.746E+02 -.148E+02 0.445E+02 -.871E+02 0.453E+01 -.112E+02 0.118E+02 -.684E-03 0.924E-03 -.117E-02
-.166E+02 0.228E+02 -.674E+02 0.196E+02 -.363E+02 0.790E+02 -.317E+01 0.136E+02 -.118E+02 -.123E-03 0.148E-02 0.756E-04
0.377E+02 -.415E+02 0.703E+02 -.532E+02 0.518E+02 -.868E+02 0.162E+02 -.105E+02 0.162E+02 0.549E-03 0.106E-02 -.613E-03
0.290E+02 0.276E+02 -.868E+02 -.399E+02 -.344E+02 0.101E+03 0.118E+02 0.640E+01 -.133E+02 -.602E-03 0.126E-02 -.846E-04
-.557E+02 -.412E+02 -.527E+02 0.731E+02 0.509E+02 0.623E+02 -.147E+02 -.100E+02 -.108E+02 -.900E-03 0.876E-03 0.173E-02
-.491E+01 0.521E+02 0.674E+02 0.178E+02 -.629E+02 -.780E+02 -.134E+02 0.109E+02 0.103E+02 -.592E-03 0.752E-05 -.333E-03
-.128E+02 -.345E+02 -.667E+02 0.187E+02 0.463E+02 0.810E+02 -.610E+01 -.120E+02 -.143E+02 0.291E-03 0.371E-03 0.137E-02
-.293E+02 0.581E+02 0.538E+02 0.357E+02 -.792E+02 -.654E+02 -.596E+01 0.166E+02 0.139E+02 -.316E-03 0.656E-03 -.140E-03
0.161E+02 -.483E+02 0.708E+02 -.214E+02 0.586E+02 -.828E+02 0.554E+01 -.101E+02 0.115E+02 0.787E-04 0.490E-03 0.343E-03
-.531E+02 -.815E+01 -.449E+02 0.643E+02 -.506E+01 0.545E+02 -.118E+02 0.135E+02 -.969E+01 0.790E-03 -.360E-03 -.183E-03
0.360E+02 -.520E+02 0.518E+02 -.507E+02 0.565E+02 -.648E+02 0.145E+02 -.451E+01 0.134E+02 0.146E-02 -.510E-04 0.111E-02
0.276E+02 -.105E+02 -.773E+02 -.394E+02 0.782E+01 0.917E+02 0.123E+02 0.259E+01 -.141E+02 -.353E-03 0.561E-04 0.778E-03
-.641E+02 -.422E+02 -.440E+02 0.834E+02 0.522E+02 0.517E+02 -.167E+02 -.103E+02 -.941E+01 -.195E-03 0.768E-04 -.782E-03
-.400E+01 0.465E+02 0.557E+02 0.166E+02 -.570E+02 -.664E+02 -.135E+02 0.103E+02 0.102E+02 -.283E-03 0.336E-04 -.758E-03
-.873E+01 -.637E+02 -.642E+02 0.596E+01 0.743E+02 0.772E+02 0.301E+01 -.102E+02 -.127E+02 0.815E-03 -.534E-04 -.981E-03
-.537E+02 0.201E+02 0.425E+02 0.579E+02 -.289E+02 -.546E+02 -.411E+01 0.984E+01 0.112E+02 -.828E-03 -.868E-03 -.961E-03
-.368E+02 -.633E+02 0.902E+02 0.472E+02 0.825E+02 -.103E+03 -.112E+02 -.168E+02 0.138E+02 -.486E-03 -.151E-02 0.501E-03
0.251E+01 0.557E+02 -.703E+02 -.889E+01 -.670E+02 0.846E+02 0.638E+01 0.115E+02 -.141E+02 -.953E-03 0.466E-03 0.160E-03
0.332E+02 -.358E+02 0.665E+02 -.452E+02 0.443E+02 -.781E+02 0.127E+02 -.840E+01 0.110E+02 -.615E-03 0.137E-03 -.809E-03
0.227E+02 0.401E+02 -.665E+02 -.343E+02 -.520E+02 0.818E+02 0.133E+02 0.121E+02 -.144E+02 -.116E-02 -.258E-04 -.651E-03
-.920E+02 -.426E+02 -.724E+02 0.106E+03 0.500E+02 0.848E+02 -.144E+02 -.760E+01 -.126E+02 -.971E-03 -.390E-03 0.124E-02
-.333E+02 -.189E+02 0.771E+02 0.421E+02 0.189E+02 -.933E+02 -.108E+02 -.485E+00 0.143E+02 0.291E-03 -.163E-03 0.387E-03
-.634E+01 -.546E+02 -.898E+02 0.663E+01 0.643E+02 0.104E+03 -.664E+00 -.103E+02 -.138E+02 0.113E-02 -.586E-03 0.113E-02
-.417E+02 -.167E+02 0.415E+02 0.509E+02 0.279E+02 -.509E+02 -.958E+01 -.119E+02 0.926E+01 0.714E-03 -.112E-02 0.706E-03
-.233E+02 0.102E+03 -.756E+02 0.273E+02 -.117E+03 0.899E+02 -.398E+01 0.153E+02 -.140E+02 0.137E-03 -.336E-03 -.947E-03
0.170E+02 0.273E+02 0.600E+02 -.271E+02 -.234E+02 -.713E+02 0.116E+02 -.396E+01 0.995E+01 0.138E-03 -.869E-03 0.993E-03
0.213E+02 -.481E+01 -.784E+02 -.339E+02 0.143E+02 0.939E+02 0.116E+02 -.879E+01 -.165E+02 0.147E-02 -.708E-03 -.572E-03
-.400E+02 -.729E+01 -.430E+02 0.518E+02 0.973E+00 0.594E+02 -.135E+02 0.698E+01 -.161E+02 -.297E-03 -.842E-03 -.134E-02
-.334E+02 -.449E+02 0.980E+02 0.448E+02 0.479E+02 -.108E+03 -.106E+02 -.258E+01 0.962E+01 0.168E-02 -.163E-02 -.198E-03
-.611E+01 -.164E+02 -.635E+02 0.553E+01 0.275E+02 0.785E+02 0.595E+00 -.123E+02 -.144E+02 -.556E-03 0.105E-02 0.583E-03
-.429E+02 0.613E+02 0.721E+02 0.497E+02 -.732E+02 -.823E+02 -.674E+01 0.108E+02 0.104E+02 -.124E-02 0.764E-03 -.142E-02
0.221E+02 -.378E+02 0.688E+02 -.302E+02 0.490E+02 -.844E+02 0.832E+01 -.110E+02 0.160E+02 0.293E-04 -.787E-03 -.148E-03
0.142E+02 0.360E+02 -.627E+02 -.236E+02 -.471E+02 0.781E+02 0.981E+01 0.117E+02 -.149E+02 -.240E-03 -.291E-03 -.125E-02
0.174E+02 -.400E+02 0.742E+02 -.298E+02 0.546E+02 -.834E+02 0.139E+02 -.149E+02 0.796E+01 -.138E-02 0.137E-04 -.265E-03
0.457E+02 0.446E+02 -.333E+02 -.598E+02 -.529E+02 0.423E+02 0.128E+02 0.836E+01 -.962E+01 0.115E-02 -.793E-03 -.280E-03
-.551E+02 0.334E+01 -.833E+02 0.689E+02 0.387E+01 0.988E+02 -.144E+02 -.728E+01 -.150E+02 0.265E-03 0.482E-03 0.544E-03
-.540E+02 0.440E+02 0.819E+02 0.700E+02 -.494E+02 -.101E+03 -.165E+02 0.513E+01 0.183E+02 0.947E-03 -.210E-03 -.752E-03
0.345E+02 -.117E+02 -.557E+02 -.456E+02 0.281E+02 0.649E+02 0.116E+02 -.155E+02 -.993E+01 0.103E-02 -.125E-03 0.985E-03
-.329E+02 0.599E+02 0.495E+02 0.400E+02 -.725E+02 -.609E+02 -.679E+01 0.113E+02 0.118E+02 -.424E-03 -.348E-03 -.546E-03
0.172E+02 -.324E+02 0.737E+02 -.240E+02 0.457E+02 -.901E+02 0.720E+01 -.134E+02 0.165E+02 0.120E-02 -.163E-03 0.944E-03
0.416E+02 -.299E+01 -.103E+03 -.528E+02 -.496E+01 0.116E+03 0.116E+02 0.900E+01 -.127E+02 -.262E-03 0.165E-03 -.274E-03
0.212E+02 -.443E+02 0.518E+02 -.336E+02 0.596E+02 -.640E+02 0.141E+02 -.155E+02 0.114E+02 -.129E-02 -.890E-03 0.309E-03
0.346E+02 0.514E+02 -.718E+02 -.475E+02 -.620E+02 0.801E+02 0.121E+02 0.104E+02 -.829E+01 0.125E-03 -.277E-03 0.673E-03
-.449E+02 -.254E+02 -.750E+02 0.571E+02 0.366E+02 0.878E+02 -.125E+02 -.113E+02 -.121E+02 -.707E-03 0.607E-03 0.101E-02
-.339E+02 0.502E+02 0.610E+02 0.462E+02 -.575E+02 -.741E+02 -.135E+02 0.697E+01 0.120E+02 -.774E-05 0.126E-02 0.830E-03
-.530E+02 -.352E+02 -.359E+02 0.605E+02 0.474E+02 0.494E+02 -.746E+01 -.123E+02 -.138E+02 0.518E-03 -.651E-03 0.266E-03
-.337E+02 0.397E+02 0.672E+02 0.407E+02 -.507E+02 -.793E+02 -.691E+01 0.966E+01 0.128E+02 -.160E-03 -.272E-03 -.126E-02
0.143E+02 -.210E+02 0.875E+02 -.223E+02 0.303E+02 -.104E+03 0.800E+01 -.969E+01 0.165E+02 0.738E-03 0.117E-02 -.718E-03
0.273E+02 -.128E+02 -.806E+02 -.364E+02 0.711E+01 0.982E+02 0.926E+01 0.674E+01 -.174E+02 -.392E-03 -.382E-03 -.359E-03
0.412E+02 -.477E+02 0.569E+02 -.554E+02 0.583E+02 -.664E+02 0.133E+02 -.110E+02 0.967E+01 0.410E-03 0.779E-04 -.923E-03
0.169E+02 0.309E+02 -.571E+02 -.288E+02 -.410E+02 0.679E+02 0.126E+02 0.988E+01 -.100E+02 0.123E-02 0.674E-03 -.570E-03
-.640E+02 -.381E+02 -.684E+02 0.803E+02 0.460E+02 0.818E+02 -.154E+02 -.815E+01 -.137E+02 -.487E-03 0.806E-04 0.117E-03
-.224E+02 0.317E+02 0.778E+02 0.346E+02 -.423E+02 -.917E+02 -.138E+02 0.104E+02 0.127E+02 0.143E-02 0.455E-03 0.399E-03
-.178E+02 -.507E+02 -.876E+02 0.242E+02 0.644E+02 0.102E+03 -.665E+01 -.134E+02 -.145E+02 0.389E-03 0.256E-03 0.756E-03
-.310E+02 0.722E+02 0.296E+02 0.451E+02 -.940E+02 -.398E+02 -.132E+02 0.168E+02 0.127E+02 -.149E-02 0.222E-02 0.605E-03
0.259E+01 -.644E+02 0.687E+02 -.397E+01 0.754E+02 -.839E+02 0.141E+01 -.114E+02 0.143E+02 0.111E-02 0.934E-03 0.208E-02
-.101E+02 0.911E+01 -.368E+02 0.152E+02 -.234E+02 0.419E+02 -.589E+01 0.116E+02 -.627E+01 -.731E-03 0.157E-02 -.643E-04
0.375E+02 -.106E+03 0.619E+02 -.472E+02 0.123E+03 -.759E+02 0.117E+02 -.172E+02 0.128E+02 -.133E-02 0.165E-03 0.203E-02
0.178E+02 0.732E+01 -.911E+02 -.258E+02 -.155E+02 0.104E+03 0.101E+02 0.790E+01 -.113E+02 0.828E-03 0.194E-02 0.964E-04
-.774E+02 0.485E+02 0.458E+02 0.931E+02 -.598E+02 -.522E+02 -.154E+02 0.117E+02 0.667E+01 -.560E-03 -.222E-03 -.186E-03
0.109E+02 -.227E+02 0.245E+02 -.123E+02 0.263E+02 -.244E+02 0.870E+00 -.101E+01 -.121E+01 -.140E-03 0.171E-03 -.722E-04
0.489E+01 -.234E+02 0.177E+02 -.156E+01 0.254E+02 -.176E+02 -.118E+01 -.149E+01 -.812E+00 0.452E-03 -.491E-03 0.444E-03
0.205E+02 0.186E+02 -.208E+02 -.219E+02 -.217E+02 0.205E+02 0.117E+01 0.191E+01 0.140E+01 0.108E-03 -.183E-03 0.537E-04
0.369E+01 0.156E+02 -.344E+02 -.324E+01 -.262E+02 0.389E+02 0.277E+01 -.713E+00 0.352E+01 0.384E-03 0.248E-03 -.545E-03
0.646E+01 0.866E+01 -.286E+02 -.607E+01 -.134E+02 0.305E+02 0.210E+01 0.369E+01 0.871E-01 0.370E-03 0.577E-03 -.288E-03
-.133E+02 -.183E+02 0.348E+02 0.235E+02 0.197E+02 -.385E+02 0.239E+01 -.115E+01 -.385E+01 -.164E-03 -.632E-03 0.195E-03
-.220E+00 -.618E+01 -.260E+02 0.682E+00 0.109E+02 0.281E+02 -.301E+01 -.206E+01 0.287E+00 0.878E-04 -.691E-03 -.842E-03
-.424E+01 -.159E+02 0.167E+02 0.695E+01 0.183E+02 -.153E+02 -.198E+01 -.174E+01 -.429E+00 0.345E-04 -.800E-03 -.127E-03
-.134E+02 0.146E+02 -.238E+02 0.151E+02 -.227E+02 0.273E+02 0.421E+01 0.161E+00 0.191E+01 0.158E-03 0.790E-03 0.270E-04
0.192E+01 0.347E+02 -.461E+01 -.209E+01 -.422E+02 0.808E+01 -.310E+00 0.571E+01 -.264E+01 -.410E-04 0.121E-03 -.132E-03
0.438E+02 -.318E+01 -.541E+01 -.505E+02 0.310E+01 0.824E+01 0.548E+01 0.602E+00 -.234E+01 0.604E-03 -.545E-04 -.208E-03
0.400E+01 -.402E+02 0.436E+01 -.414E+01 0.467E+02 -.687E+01 -.293E+00 -.551E+01 0.203E+01 0.673E-04 -.106E-03 0.226E-04
0.103E+02 -.474E+02 0.135E+02 -.126E+02 0.673E+02 -.240E+02 0.652E+00 -.866E+01 0.450E+01 0.779E-04 0.146E-03 -.190E-03
0.188E+02 -.391E+02 0.145E+02 -.205E+02 0.465E+02 -.191E+02 0.994E+00 -.540E+01 0.320E+01 0.195E-03 0.301E-03 -.981E-04
0.494E+02 -.460E+01 -.100E+02 -.700E+02 0.417E+01 0.199E+02 0.893E+01 0.492E+00 -.428E+01 -.339E-03 -.160E-03 0.110E-03
-.867E+01 0.428E+02 0.140E+02 0.974E+01 -.521E+02 -.190E+02 -.292E+00 0.603E+01 0.329E+01 0.991E-04 -.153E-03 -.244E-03
0.407E+02 0.334E+01 -.103E+01 -.455E+02 -.386E+01 0.278E+01 0.489E+01 0.108E+01 -.165E+01 -.129E-03 -.306E-03 0.803E-04
0.956E+01 -.452E+02 0.179E+02 -.114E+02 0.620E+02 -.270E+02 0.575E+00 -.799E+01 0.424E+01 -.812E-04 0.359E-03 -.971E-04
-.138E+02 0.256E+00 0.328E+02 0.169E+02 -.568E+00 -.371E+02 -.344E+01 0.752E+00 0.407E+01 0.243E-04 -.114E-04 -.430E-05
0.732E+01 0.122E+02 0.304E+02 -.740E+01 -.152E+02 -.343E+02 0.484E+00 0.358E+01 0.383E+01 0.169E-03 0.308E-03 0.636E-03
-.998E+01 -.235E+00 -.336E+02 0.129E+02 0.445E+00 0.376E+02 -.337E+01 -.652E+00 -.401E+01 -.504E-04 0.672E-05 -.179E-04
-.139E+02 -.101E+02 -.285E+02 0.150E+02 0.106E+02 0.303E+02 -.296E+01 -.113E+01 -.280E+01 0.133E-03 0.112E-03 -.132E-03
-.140E+02 -.150E+02 -.269E+02 0.158E+02 0.161E+02 0.290E+02 -.322E+01 -.188E+01 -.266E+01 -.323E-04 0.129E-03 -.194E-03
0.343E+01 0.106E+02 0.322E+02 -.361E+01 -.122E+02 -.347E+02 0.456E+00 0.288E+01 0.353E+01 -.154E-03 -.298E-03 -.850E-04
0.161E+02 0.957E+01 -.286E+02 -.182E+02 -.104E+02 0.311E+02 0.342E+01 0.141E+01 -.292E+01 -.620E-04 -.133E-03 -.993E-04
0.374E-01 0.140E+02 0.378E+02 0.480E+00 -.177E+02 -.431E+02 -.670E-01 0.363E+01 0.446E+01 -.606E-04 -.301E-03 -.243E-03
-.113E+02 -.877E+01 -.232E+02 0.113E+02 0.899E+01 0.240E+02 -.264E+01 -.111E+01 -.220E+01 -.278E-04 0.184E-03 0.232E-04
-----------------------------------------------------------------------------------------------
0.195E+02 0.323E+01 0.133E+02 -.609E-12 -.481E-12 0.136E-11 -.194E+02 -.322E+01 -.134E+02 -.295E-02 0.230E-02 -.218E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51800 1.42939 0.23757 0.619068 -2.441078 -1.241825
4.19408 0.92674 5.47322 -1.496694 0.734202 0.541488
1.03684 4.04825 1.84312 -0.129355 -0.758457 0.414952
3.45740 3.37049 3.59536 0.703255 0.136180 0.139734
1.74235 1.39087 7.50503 1.251150 -0.801462 -1.098527
4.03946 0.77829 13.10814 -2.879080 -0.815935 -1.156956
0.90222 3.97268 9.25650 0.218987 -0.304347 0.279554
3.33139 3.35314 11.07675 -0.112331 -1.159529 1.085254
1.77617 6.51383 -0.05489 -0.956932 -1.016464 0.771279
4.10614 5.89845 5.34087 0.918001 0.403787 -0.173847
0.86825 8.82896 1.83145 1.421338 1.094132 -0.719455
3.33841 8.27929 3.44423 5.021694 1.112488 2.143832
1.52537 6.44441 7.31806 -1.391274 -0.405591 0.634025
4.12965 5.92266 12.74952 1.383225 -0.837606 -0.956289
0.80223 8.79879 9.10542 -0.603542 -0.309865 0.682577
3.29264 8.23086 10.85413 0.903956 1.511450 1.436718
1.46109 11.38397 0.01752 -0.651580 -3.171824 -0.099106
4.08420 10.72228 5.40419 -0.100192 1.503830 -0.972591
0.67181 13.68193 2.00672 0.780457 0.218789 -1.625480
3.32381 13.16067 3.65156 -0.741203 -0.759336 -1.991655
1.52635 11.26661 7.39048 -1.275250 -0.357727 -0.776162
4.02044 10.65041 12.76769 0.287829 1.504261 -0.613923
1.06211 13.68526 9.27703 -1.632779 0.223979 2.987835
3.55313 12.97167 11.04642 -1.256512 8.144185 -1.948815
6.55701 1.48298 0.22923 -1.414161 -0.251985 -0.727830
8.97933 0.93708 5.55215 -0.152579 0.329182 0.779504
5.91117 4.12239 1.78744 1.530695 -1.736429 0.782392
8.33957 3.40930 3.71952 -0.850466 0.713070 -0.864500
6.59948 1.59276 7.42937 -0.579960 -1.547938 -0.971850
8.87876 0.76275 13.01977 -0.664517 -0.461329 -0.188213
5.84099 4.04675 9.21371 -0.468202 -0.167706 0.254802
8.20320 3.42166 11.14024 0.305174 0.079566 -0.183491
6.53365 6.59281 14.54516 0.602516 -2.936429 -1.420980
9.00335 5.89254 5.53418 0.942709 -0.399432 -2.851059
5.82102 8.95694 1.69634 -0.405817 -0.252953 -1.719576
8.28577 8.29624 3.67736 1.986234 1.007748 0.816432
6.46933 6.45985 7.23856 -0.616422 -0.287662 -0.347411
9.13715 5.89133 12.88203 -0.982142 -0.310550 0.431680
5.79234 8.89321 9.15216 1.612654 -0.690813 -1.292526
8.21922 8.20842 10.99803 0.213515 1.699296 -0.163638
6.44596 11.44329 -0.08136 -2.232673 -1.129852 1.019298
8.91350 10.75467 5.54437 -0.856006 0.988503 -0.598271
5.68937 13.77817 1.89783 -0.191067 0.406695 -0.374907
8.15496 13.16202 3.72026 0.037336 2.794477 -0.550984
6.49853 11.37879 7.34614 -2.340959 -1.532389 0.741211
8.82106 10.65905 12.82055 -0.925879 1.706231 -0.334663
5.84947 13.85208 9.17320 -1.086602 -1.141761 0.988446
8.33310 13.08438 10.96970 0.960484 4.806056 -0.963792
11.35175 1.52169 0.19531 0.795532 -4.299464 -2.283867
13.87737 0.75039 5.57635 -1.499173 -0.155109 0.544011
10.88954 3.96296 1.91976 -0.107410 -0.470814 -0.368406
13.33548 3.32957 3.75327 -0.839711 -0.275425 -0.054230
11.45216 1.66462 7.39234 1.181476 0.341510 0.862329
13.79293 0.85485 13.01594 -1.673482 0.929207 0.268991
10.68481 4.16044 9.28604 0.912802 -1.846173 0.530335
13.05942 3.59617 11.13811 0.866901 -0.568938 0.871878
11.53101 6.47278 0.08053 -0.656535 0.170589 -0.033553
13.75969 5.79264 5.62695 0.173339 0.680237 -0.546789
10.75234 8.91551 1.87817 1.424617 -0.600287 -0.438274
13.19592 8.23687 3.71704 -0.005573 0.879920 0.862128
11.29942 6.53883 7.36630 -0.427746 -0.379310 0.774958
13.97555 6.00369 12.94398 0.210035 -1.278970 -0.592776
10.64121 8.95609 9.19384 1.297483 -1.228989 -0.617834
13.12160 8.26028 10.96049 0.139955 1.864858 0.120947
11.26645 11.36927 -0.02013 -3.137142 -0.926065 1.157321
13.78661 10.65402 5.54878 -1.173616 1.262635 -0.650461
10.49730 13.71853 1.86248 -0.703726 0.247984 -0.892363
12.88582 13.12417 3.76000 1.457998 0.824567 -0.179012
11.38110 11.32664 7.32624 -0.546298 0.323908 1.804123
13.81697 10.69845 12.79149 -0.094088 1.331905 -1.069776
10.75802 13.81958 9.08984 0.082380 -0.316655 0.336188
13.28717 13.11760 10.95786 -1.394367 5.905708 -0.478557
1.06064 0.46274 1.49742 0.149156 0.297715 -0.041155
3.73692 1.86072 4.18618 0.218024 0.423792 -0.104890
1.39669 2.98355 0.65674 -0.363316 -0.092573 -0.324938
3.81428 4.38226 4.83967 -0.238257 -0.012498 0.351512
4.42705 3.74514 2.30310 -0.910544 -0.057717 0.175248
1.90228 3.55129 3.12389 1.238398 -0.005592 0.834743
3.34044 1.41476 6.84558 -1.241408 -0.450159 0.047271
1.60069 0.40831 8.81634 0.355970 0.031993 0.096679
1.32972 2.86178 8.06193 -0.633016 0.567456 0.236476
3.83918 4.34117 12.28572 0.169235 1.579536 1.094690
4.37160 3.52788 9.84498 1.730625 0.574315 -1.840249
1.85582 3.72317 10.56299 -1.032691 0.744127 -0.768914
3.07213 0.93935 -0.25231 -1.539407 0.353544 0.427088
0.55079 1.04955 13.65754 0.853571 0.710126 0.109797
1.53872 5.48072 1.26495 0.074219 0.555770 -0.564128
3.86329 6.79666 3.96652 -0.117059 0.836474 -0.453115
1.14645 7.91775 0.47379 0.069045 0.165856 0.652799
3.55032 9.33165 4.76577 0.189609 -1.337556 -0.028996
4.22397 8.92839 2.19892 0.636985 -0.427743 -0.269962
1.88961 8.25230 3.01541 -4.581680 0.111222 -1.527133
0.57500 5.77818 6.15257 0.181290 0.195055 -0.435675
1.31357 5.44029 8.63438 0.078025 -0.159430 -0.290194
3.78490 6.79810 11.39258 0.059545 -0.470651 0.183535
0.80636 7.86372 7.79284 0.312776 -0.736450 -0.286629
3.44109 9.24084 12.22446 0.136052 -0.797816 -0.715396
4.27110 8.80924 9.66670 -0.462063 -0.062539 -0.005914
1.79206 8.23081 10.29230 -0.293424 -0.084189 -0.032512
3.28062 6.50795 14.01240 -0.748933 -0.122331 1.026712
0.83004 6.01209 13.46395 -1.523483 -0.061968 -1.165001
1.37472 10.33544 1.31498 -0.504827 -1.216895 0.459303
3.91560 11.68533 4.02480 -0.137774 0.095622 0.325316
0.85137 12.69282 0.65852 -1.079569 2.099129 0.853676
3.78615 14.13142 4.84296 0.360198 1.977506 2.102199
4.11157 13.67350 2.31551 0.329620 -0.099918 -0.404300
1.66088 13.14252 3.15766 2.822132 -0.073482 1.861805
0.58558 10.67098 6.09366 0.599227 0.671733 0.657805
1.38817 10.21274 8.61711 0.443176 0.130942 0.029729
4.02851 11.58733 11.29877 1.717259 -6.172230 2.237518
0.95206 12.60675 8.12461 0.036935 -0.440386 -1.556232
4.09475 13.98579 12.33015 -0.491596 -0.516417 0.310480
4.27957 13.68777 9.68635 0.724303 -0.475423 0.304595
1.93350 13.09990 10.57647 0.936240 0.198310 0.163471
0.61148 10.60655 13.48138 -1.018226 0.595131 -0.158666
5.99182 0.60680 1.48771 0.282980 -0.319776 0.163708
8.39414 1.88839 4.34179 0.326278 0.544561 -0.374355
6.55226 3.05366 0.72084 -0.078543 -1.260344 -0.858915
8.80863 4.36043 4.93116 0.054064 1.251078 1.368722
9.33524 3.66046 2.43634 1.016955 0.301756 -0.856285
6.83480 3.92186 3.15643 1.013745 -0.281309 0.414382
8.11572 1.18994 6.94735 -0.483980 0.378892 0.105581
5.70081 1.20551 6.03838 0.329361 -0.015209 0.174134
6.08170 0.62904 8.66782 0.536596 0.594280 -0.398669
6.45129 3.09831 8.00294 -0.344083 -0.154576 -0.105125
8.78865 4.33863 12.38805 0.120663 0.879216 0.386083
9.26279 3.58788 9.86025 -0.173721 -0.080946 -0.079952
6.80861 4.02191 10.51130 0.108666 0.265887 0.144482
7.98151 0.90889 -0.31784 -0.801715 0.105280 0.523430
5.42126 1.26260 13.69218 2.700919 0.628628 0.922559
6.04922 5.50930 1.01173 0.356615 1.498452 -0.295938
8.83937 6.87267 4.20117 0.177678 -0.874436 0.685972
6.05623 8.02386 0.23600 -0.596750 2.429250 1.882471
8.43070 9.29080 5.02184 -0.015943 0.042553 -0.169555
9.26466 8.95163 2.48957 -0.668194 -0.424950 0.298260
8.05365 6.31757 6.72497 -2.041631 0.363275 2.237730
5.70749 6.00973 5.83877 -0.646006 0.152543 -0.078663
5.86895 5.53890 8.48438 0.344236 -0.648376 0.186269
8.77937 6.82305 11.55855 0.494893 -1.028400 0.109518
6.02043 7.95517 7.76739 0.397386 -0.017051 0.214787
8.30054 9.19606 12.31769 0.203514 0.736505 0.321041
9.14863 8.84367 9.79484 -0.059866 -0.034263 0.035110
6.72358 8.25973 10.34720 0.060976 -0.105827 0.297005
8.15131 6.44236 14.10926 -0.945628 -0.250117 0.409189
5.75300 6.11587 13.16377 -1.586867 -0.144154 -0.227626
6.30126 10.45734 1.24203 -0.277098 -0.757231 0.433071
8.61950 11.72658 4.17359 0.468295 -2.169218 1.689328
5.95877 12.86832 0.55714 0.260665 -0.138058 -0.663336
8.66526 14.14475 4.99917 -0.146428 0.149429 -0.150446
8.94340 13.68782 2.38818 0.672653 -0.169265 -0.192351
6.58698 13.31231 3.16772 0.954793 -0.363809 1.270290
7.96112 11.33444 6.79458 2.669098 -0.349647 -1.189803
5.60859 10.75572 6.07286 -0.521745 0.072423 -0.234101
6.27122 10.37882 8.66253 -0.229631 -0.116118 -0.000203
8.66025 11.64923 11.39501 0.530443 -4.553418 2.397291
6.05020 12.82665 7.90972 0.233454 0.170088 -0.567238
8.90030 13.97351 12.30892 -0.544728 0.293031 -0.076654
9.22063 13.60268 9.63389 -0.086909 0.013366 0.357363
6.79871 13.41053 10.44710 0.446515 -0.086654 0.285143
7.88804 11.36197 14.05230 2.581739 -0.376380 -1.715403
5.54602 10.77088 13.42522 -0.894201 -0.120002 -0.463103
10.85710 0.50800 1.39256 0.237406 0.494695 0.288306
13.73791 1.82610 4.33195 0.111848 1.029730 -0.832549
11.36534 3.01739 0.62548 -0.805611 2.317155 0.932966
13.39296 4.31766 5.05459 -0.005845 0.154549 0.160610
14.23306 3.91017 2.49387 0.631876 0.088651 -0.565261
11.75593 3.38126 3.16369 1.664676 0.214039 0.882596
13.01085 1.42802 6.85728 -0.113347 -0.246307 -0.206801
10.52522 1.33489 6.11807 -2.069439 -0.501685 -1.880719
11.10240 0.62244 8.59984 -0.375840 -0.700191 0.580022
11.30081 3.18240 8.07321 -0.346157 -0.687912 -0.144819
13.62154 4.45387 12.45041 0.001862 0.859743 0.350360
14.08496 3.87396 9.88255 1.564716 -0.027158 -1.366577
11.62791 4.13390 10.64931 -1.012170 0.735975 -0.969090
12.89559 1.01309 -0.30627 -1.786852 0.657405 0.352680
10.33009 1.21154 13.60400 0.774989 0.389987 0.093690
11.22293 5.50224 1.37300 0.010805 -1.196395 0.525943
13.62058 6.81786 4.32077 0.134279 -1.145131 0.183354
10.96253 7.92448 0.56005 0.201893 0.196185 0.431560
13.28021 9.20384 5.02779 0.422848 0.573042 0.467938
14.12031 8.85370 2.53351 1.488727 -0.297336 -1.218990
11.73583 8.33832 3.08743 -1.412250 0.086790 -0.674839
12.87594 6.33424 6.90094 -0.690995 -0.062808 0.561458
10.54194 6.08204 6.01937 -0.536045 -0.329479 -0.415354
10.69871 5.63003 8.64532 0.536722 0.821321 -0.743626
13.68504 6.91513 11.59768 0.362869 -1.252536 0.388234
10.82039 8.03336 7.81971 0.389986 -0.108089 0.074802
13.20370 9.28472 12.23595 0.444127 1.042966 0.854932
14.00878 8.88927 9.75228 1.610358 -0.238629 -0.760389
11.63735 8.31133 10.34380 -0.760579 -0.189838 0.072789
13.06850 6.51077 14.21206 -0.409532 -0.138087 0.625477
10.65356 6.00530 13.52000 -1.139113 -0.343037 -1.189819
11.20044 10.38623 1.32437 0.063473 -0.059111 -0.287746
13.46448 11.70173 4.26178 0.117447 -1.329168 0.666909
10.65239 12.79936 0.52480 -0.088663 -0.374236 -0.068579
13.08046 14.08503 5.06454 0.097869 1.095995 0.246683
13.90608 13.67130 2.56449 -0.946986 -0.289312 0.216031
11.40699 13.17237 3.08433 0.625607 -0.263543 0.834285
12.88869 11.19292 6.82119 0.800336 -0.279571 -0.275119
10.45821 10.80687 6.11028 -1.645281 -0.136482 -1.258690
11.12916 10.40994 8.68546 -0.262916 0.297110 0.019704
13.79953 11.73810 11.33109 0.928114 -5.015773 2.510212
11.02434 12.84355 7.81382 0.031822 -0.370176 -0.850180
13.67147 14.13812 12.33553 -0.773722 -2.685550 -1.161609
14.18068 13.84200 9.81198 1.939666 0.030956 -1.079117
11.69974 13.30078 10.31426 2.069953 -0.258734 1.664162
10.30422 10.67869 13.48062 0.192679 0.322862 0.234618
0.88392 0.34344 6.16555 -0.572564 2.618359 -1.040374
3.03144 1.61523 11.75321 2.151197 0.466611 -0.712993
3.22668 6.80058 6.69234 -0.219323 -1.232975 1.099023
3.10073 11.72668 6.61249 3.219611 -11.223784 8.022981
3.03316 11.67984 13.95702 2.491899 -1.090485 1.992351
7.80104 1.69184 11.79568 12.557653 0.247708 -7.507292
6.70414 7.97560 2.94854 -2.543808 2.677015 2.402798
12.84868 1.81387 11.64304 0.734496 0.629810 0.968131
12.78244 11.73079 13.96944 5.920586 -7.911848 5.426382
0.92435 14.12858 6.61842 -0.479595 -1.730603 0.830020
2.06122 1.53406 12.18318 -1.193578 0.521691 0.493717
3.26198 7.79968 6.30623 -0.434000 0.989800 -0.481221
3.02105 12.50193 6.19247 -1.688779 11.239376 -6.091148
2.84278 12.53726 13.40633 -0.725142 2.053922 -1.344800
7.00752 1.66100 12.18575 -11.703940 0.060901 5.639022
6.77094 7.10200 2.44486 0.772833 -3.257161 -1.702641
11.82189 1.60595 12.00909 0.131016 0.559387 0.091885
12.70180 12.52712 13.52491 -1.235278 8.787096 -4.932752
1.58570 0.21470 5.32907 -0.305153 0.439447 -0.220032
2.95095 0.86380 10.94143 0.398109 0.623810 -0.093504
3.93439 6.90851 7.53948 -0.409782 -0.441800 0.008103
3.93239 12.01145 7.41580 -1.861971 -0.635684 -0.991225
3.85687 12.12677 14.64732 -1.454379 -0.788975 -0.571904
7.70333 0.96758 10.89588 0.281714 1.291527 0.975725
5.86637 7.67138 3.67607 1.384556 0.594095 -0.349105
12.87860 1.14180 10.80146 0.450381 -0.107351 -0.864079
13.69822 12.06846 0.02984 -2.635978 -0.883605 -1.431158
-----------------------------------------------------------------------------------
total drift: 0.077329 0.007498 -0.063592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1755.1850233065 eV
energy without entropy= -1755.2087369428 energy(sigma->0) = -1755.19292785
d Force = 0.2323394E+01[-0.227E+02, 0.273E+02] d Energy = 0.5719233E+01-0.340E+01
d Force =-0.4278166E+03[-0.524E+03,-0.332E+03] d Ewald =-0.4236275E+03-0.419E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -5.719233 1 .order -2.323394 -27.315096 22.668309
(g-gl).g = 0.255E+02 g.g = 0.343E+02 gl.gl = 0.579E+02
g(Force) = 0.343E+02 g(Stress)= 0.000E+00 ortho = 0.322E+00
gamma = 0.43991
trial = 0.79409
opt step = 0.50850 (harmonic = 0.43396) maximal distance =0.11696916
next E = -1759.103264 (d E = -9.63747)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2703700E+01 (-0.7005853E+02)
number of electron 1152.0000191 magnetization
augmentation part 78.6471325 magnetization
free energy = -0.175788872377E+04 energy without entropy= -0.175791406059E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1431950E+01 (-0.1946690E+01)
number of electron 1152.0000189 magnetization
augmentation part 78.8739005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8849
0.8849
free energy = -0.175932067339E+04 energy without entropy= -0.175934653858E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2547664E+00 (-0.6055198E-01)
number of electron 1152.0000189 magnetization
augmentation part 78.7570788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
1.2527 1.2527
free energy = -0.175906590698E+04 energy without entropy= -0.175909086980E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.8208646E-01 (-0.4648258E-01)
number of electron 1152.0000189 magnetization
augmentation part 78.6979540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
1.9426 1.0814 0.8198
free energy = -0.175898382052E+04 energy without entropy= -0.175900731648E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1189176E-01 (-0.9073560E-02)
number of electron 1152.0000189 magnetization
augmentation part 78.6989968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
2.2946 1.0697 1.0697 0.7619
free energy = -0.175897192876E+04 energy without entropy= -0.175899703514E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2318725E-02 (-0.8232771E-02)
number of electron 1152.0000189 magnetization
augmentation part 78.7046814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.3783 1.1385 1.1385 0.7039 0.7039
free energy = -0.175897424748E+04 energy without entropy= -0.175900025588E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3453836E-02 (-0.4166737E-02)
number of electron 1152.0000190 magnetization
augmentation part 78.7088725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.5128 1.2656 1.2656 0.7830 0.6547 0.6547
free energy = -0.175897079365E+04 energy without entropy= -0.175899597232E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6558567E-03 (-0.4259980E-03)
number of electron 1152.0000189 magnetization
augmentation part 78.7081846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
2.5517 1.4193 1.4193 0.9913 0.9913 0.6216 0.6216
free energy = -0.175897013779E+04 energy without entropy= -0.175899505762E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3373747E-03 (-0.8705401E-04)
number of electron 1152.0000189 magnetization
augmentation part 78.7092378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
2.7510 1.7826 1.3010 1.0224 1.0224 0.8892 0.6208 0.6208
free energy = -0.175896980042E+04 energy without entropy= -0.175899486316E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1022611E-03 (-0.6839884E-04)
number of electron 1152.0000189 magnetization
augmentation part 78.7092695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.7472 1.7977 1.2675 1.0701 1.0701 0.9959 0.6375 0.6375 0.7197
free energy = -0.175896969816E+04 energy without entropy= -0.175899485039E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1627448E-04 (-0.2790642E-04)
number of electron 1152.0000189 magnetization
augmentation part 78.7089449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.7867 1.9674 1.0581 1.0581 1.0595 1.0595 0.6134 0.6134 0.7036 0.7036
free energy = -0.175896968188E+04 energy without entropy= -0.175899489124E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.2104173E-04 (-0.2410700E-05)
number of electron 1152.0000189 magnetization
augmentation part 78.7091382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
3.2395 2.4997 1.5469 1.3768 1.0819 1.0819 0.9381 0.9381 0.8607 0.6312
0.6312
free energy = -0.175896966084E+04 energy without entropy= -0.175899490127E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.2023470E-04 (-0.9068232E-05)
number of electron 1152.0000189 magnetization
augmentation part 78.7092611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
3.4280 2.7317 1.7711 1.3178 0.9549 0.9549 1.0520 1.0520 0.6307 0.6307
0.8086 0.8086
free energy = -0.175896964061E+04 energy without entropy= -0.175899496677E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.7421768E-06 (-0.4075064E-05)
number of electron 1152.0000189 magnetization
augmentation part 78.7092611 magnetization
free energy = -0.175896963986E+04 energy without entropy= -0.175899497887E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7972 2 -88.2299 3 -88.1389 4 -87.8574 5 -87.5781
6 -87.4154 7 -87.7731 8 -87.0898 9 -88.1676 10 -87.5538
11 -88.0760 12 -87.8811 13 -87.3622 14 -87.9478 15 -87.7395
16 -88.0384 17 -87.3577 18 -87.5931 19 -87.7773 20 -87.9520
21 -87.4383 22 -87.6465 23 -87.5554 24 -87.7342 25 -87.8369
26 -88.0935 27 -87.9934 28 -87.9321 29 -87.9903 30 -87.4488
31 -88.0043 32 -87.3120 33 -87.9377 34 -87.7165 35 -87.4911
36 -87.3739 37 -88.1809 38 -87.9151 39 -88.0526 40 -88.0060
41 -87.8809 42 -88.1256 43 -87.7887 44 -87.9318 45 -88.0013
46 -88.0999 47 -87.7985 48 -87.9052 49 -87.6424 50 -87.3758
51 -88.1722 52 -87.9560 53 -87.7925 54 -87.1761 55 -87.6690
56 -87.0124 57 -88.0183 58 -87.8339 59 -87.7155 60 -87.7925
61 -87.8683 62 -87.9569 63 -87.8313 64 -87.7848 65 -87.2424
66 -87.7639 67 -87.5734 68 -87.7847 69 -87.7337 70 -87.4511
71 -87.7062 72 -87.7707 73 -73.3452 74 -73.5660 75 -73.7173
76 -73.5377 77 -73.6996 78 -73.5886 79 -73.1864 80 -73.3997
81 -73.4178 82 -73.2454 83 -73.3734 84 -73.0913 85 -73.0444
86 -73.2933 87 -73.7558 88 -73.6176 89 -73.7257 90 -73.6254
91 -73.5325 92 -73.8424 93 -73.2696 94 -73.2562 95 -73.6308
96 -73.4072 97 -73.5799 98 -73.8971 99 -73.7690 100 -73.8937
101 -73.5363 102 -73.2912 103 -73.2436 104 -73.5272 105 -73.7037
106 -73.2956 107 -73.5045 108 -73.4758 109 -73.4775 110 -73.4238
111 -73.5499 112 -73.1842 113 -73.0590 114 -73.3406 115 -73.2803
116 -73.3972 117 -73.5794 118 -73.5403 119 -73.4162 120 -73.6107
121 -73.3498 122 -73.4144 123 -73.5746 124 -73.6168 125 -73.6861
126 -73.2453 127 -73.2955 128 -73.2407 129 -73.3456 130 -73.4033
131 -73.7419 132 -73.2752 133 -73.3750 134 -73.5212 135 -73.5417
136 -73.7568 137 -73.3659 138 -73.6382 139 -73.6694 140 -73.5890
141 -73.6742 142 -73.7074 143 -73.6945 144 -73.4095 145 -73.2902
146 -73.4078 147 -73.6103 148 -73.7223 149 -73.4527 150 -73.2253
151 -73.6256 152 -73.7197 153 -73.5857 154 -73.5865 155 -73.5451
156 -73.7893 157 -73.2301 158 -73.2617 159 -73.7118 160 -73.5708
161 -73.5115 162 -73.3914 163 -73.3364 164 -73.6647 165 -73.4201
166 -73.6483 167 -73.4389 168 -73.0006 169 -73.4501 170 -73.3946
171 -73.3176 172 -73.0486 173 -73.1907 174 -73.0486 175 -72.9016
176 -73.3812 177 -73.7335 178 -73.5788 179 -73.4655 180 -73.4989
181 -73.9348 182 -73.5174 183 -73.5800 184 -73.4079 185 -73.5522
186 -73.7267 187 -73.4045 188 -73.4432 189 -73.7005 190 -73.5618
191 -73.7233 192 -73.4753 193 -73.3463 194 -73.4380 195 -73.1976
196 -73.1714 197 -73.3752 198 -73.6287 199 -73.4820 200 -73.8325
201 -73.5093 202 -73.2599 203 -73.3167 204 -72.9521 205 -73.0224
206 -73.3851 207 -73.4571 208 -50.9387 209 -50.4896 210 -51.0783
211 -50.9471 212 -50.9047 213 -50.8021 214 -50.8973 215 -50.6331
216 -50.7073 217 -35.3507 218 -34.9144 219 -35.4142 220 -36.4789
221 -35.7832 222 -35.8423 223 -35.9205 224 -34.7648 225 -35.1770
226 -34.9981 227 -34.5463 228 -35.1694 229 -34.8832 230 -34.8249
231 -34.7277 232 -35.0616 233 -34.7076 234 -34.5635
E-fermi : 0.9319 XC(G=0): -8.5012 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0988 2.00000
2 -19.0069 2.00000
3 -18.9164 2.00000
4 -18.8883 2.00000
5 -18.8538 2.00000
6 -18.8121 2.00000
7 -18.7799 2.00000
8 -18.7624 2.00000
9 -18.7432 2.00000
10 -18.7149 2.00000
11 -18.6921 2.00000
12 -18.6452 2.00000
13 -18.6337 2.00000
14 -18.6027 2.00000
15 -18.6002 2.00000
16 -18.5325 2.00000
17 -18.5131 2.00000
18 -18.4970 2.00000
19 -18.4777 2.00000
20 -18.4595 2.00000
21 -18.4392 2.00000
22 -18.4097 2.00000
23 -18.3883 2.00000
24 -18.3746 2.00000
25 -18.3673 2.00000
26 -18.3168 2.00000
27 -18.2799 2.00000
28 -18.2635 2.00000
29 -18.2273 2.00000
30 -18.1973 2.00000
31 -18.1759 2.00000
32 -18.1590 2.00000
33 -18.1248 2.00000
34 -18.1051 2.00000
35 -18.0928 2.00000
36 -18.0622 2.00000
37 -18.0113 2.00000
38 -17.9819 2.00000
39 -17.9426 2.00000
40 -17.9331 2.00000
41 -17.9164 2.00000
42 -17.8665 2.00000
43 -17.8256 2.00000
44 -17.8098 2.00000
45 -17.7774 2.00000
46 -17.7659 2.00000
47 -17.7375 2.00000
48 -17.7222 2.00000
49 -17.7155 2.00000
50 -17.7001 2.00000
51 -17.6820 2.00000
52 -17.6537 2.00000
53 -17.6292 2.00000
54 -17.6229 2.00000
55 -17.6159 2.00000
56 -17.5881 2.00000
57 -17.5772 2.00000
58 -17.5493 2.00000
59 -17.5069 2.00000
60 -17.4774 2.00000
61 -17.4738 2.00000
62 -17.4569 2.00000
63 -17.4447 2.00000
64 -17.4273 2.00000
65 -17.4022 2.00000
66 -17.3818 2.00000
67 -17.3734 2.00000
68 -17.3586 2.00000
69 -17.3460 2.00000
70 -17.3413 2.00000
71 -17.3289 2.00000
72 -17.3234 2.00000
73 -17.3065 2.00000
74 -17.2899 2.00000
75 -17.2823 2.00000
76 -17.2718 2.00000
77 -17.2581 2.00000
78 -17.2521 2.00000
79 -17.2369 2.00000
80 -17.2213 2.00000
81 -17.2141 2.00000
82 -17.2037 2.00000
83 -17.1958 2.00000
84 -17.1814 2.00000
85 -17.1696 2.00000
86 -17.1582 2.00000
87 -17.1535 2.00000
88 -17.1352 2.00000
89 -17.1311 2.00000
90 -17.1216 2.00000
91 -17.1149 2.00000
92 -17.0913 2.00000
93 -17.0882 2.00000
94 -17.0775 2.00000
95 -17.0693 2.00000
96 -17.0539 2.00000
97 -17.0496 2.00000
98 -17.0418 2.00000
99 -17.0413 2.00000
100 -17.0224 2.00000
101 -17.0172 2.00000
102 -17.0162 2.00000
103 -16.9972 2.00000
104 -16.9844 2.00000
105 -16.9782 2.00000
106 -16.9698 2.00000
107 -16.9541 2.00000
108 -16.9410 2.00000
109 -16.9314 2.00000
110 -16.9211 2.00000
111 -16.9134 2.00000
112 -16.9117 2.00000
113 -16.9038 2.00000
114 -16.8923 2.00000
115 -16.8873 2.00000
116 -16.8829 2.00000
117 -16.8737 2.00000
118 -16.8723 2.00000
119 -16.8558 2.00000
120 -16.8389 2.00000
121 -16.8331 2.00000
122 -16.8075 2.00000
123 -16.7992 2.00000
124 -16.7896 2.00000
125 -16.7736 2.00000
126 -16.7679 2.00000
127 -16.7553 2.00000
128 -16.7267 2.00000
129 -16.7042 2.00000
130 -16.6691 2.00000
131 -16.6282 2.00000
132 -16.6245 2.00000
133 -16.5837 2.00000
134 -16.5569 2.00000
135 -16.4714 2.00000
136 -10.7354 2.00000
137 -10.7260 2.00000
138 -10.5354 2.00000
139 -10.4679 2.00000
140 -10.2741 2.00000
141 -10.2675 2.00000
142 -10.1942 2.00000
143 -9.8757 2.00000
144 -9.8259 2.00000
145 -9.0623 2.00000
146 -8.6836 2.00000
147 -8.6326 2.00000
148 -8.5684 2.00000
149 -8.5261 2.00000
150 -8.4269 2.00000
151 -8.4036 2.00000
152 -8.3015 2.00000
153 -8.2917 2.00000
154 -8.2529 2.00000
155 -8.2306 2.00000
156 -8.1655 2.00000
157 -8.1648 2.00000
158 -8.0997 2.00000
159 -8.0491 2.00000
160 -8.0073 2.00000
161 -7.9592 2.00000
162 -7.9416 2.00000
163 -7.9115 2.00000
164 -7.8026 2.00000
165 -7.7871 2.00000
166 -7.7775 2.00000
167 -7.7290 2.00000
168 -7.6956 2.00000
169 -7.6682 2.00000
170 -7.6148 2.00000
171 -7.5683 2.00000
172 -7.4807 2.00000
173 -7.4585 2.00000
174 -7.4189 2.00000
175 -7.3161 2.00000
176 -7.1840 2.00000
177 -7.1276 2.00000
178 -7.0789 2.00000
179 -7.0729 2.00000
180 -7.0212 2.00000
181 -6.9852 2.00000
182 -6.9523 2.00000
183 -6.9149 2.00000
184 -6.8193 2.00000
185 -6.8131 2.00000
186 -6.5872 2.00000
187 -6.5374 2.00000
188 -6.4894 2.00000
189 -6.4625 2.00000
190 -6.4024 2.00000
191 -6.3837 2.00000
192 -6.3699 2.00000
193 -6.3348 2.00000
194 -6.3002 2.00000
195 -6.2551 2.00000
196 -6.2459 2.00000
197 -6.1958 2.00000
198 -6.1193 2.00000
199 -6.0870 2.00000
200 -6.0751 2.00000
201 -6.0417 2.00000
202 -6.0327 2.00000
203 -6.0202 2.00000
204 -5.9928 2.00000
205 -5.9315 2.00000
206 -5.9140 2.00000
207 -5.8748 2.00000
208 -5.8313 2.00000
209 -5.7653 2.00000
210 -5.7293 2.00000
211 -5.6683 2.00000
212 -5.6458 2.00000
213 -5.5751 2.00000
214 -5.5706 2.00000
215 -5.5386 2.00000
216 -5.5183 2.00000
217 -5.4075 2.00000
218 -5.3874 2.00000
219 -5.3428 2.00000
220 -5.3269 2.00000
221 -5.3168 2.00000
222 -5.2969 2.00000
223 -5.2815 2.00000
224 -5.2612 2.00000
225 -5.2412 2.00000
226 -5.2367 2.00000
227 -5.2160 2.00000
228 -5.1916 2.00000
229 -5.1787 2.00000
230 -5.1738 2.00000
231 -5.1532 2.00000
232 -5.1472 2.00000
233 -5.1356 2.00000
234 -5.1205 2.00000
235 -5.1166 2.00000
236 -5.0873 2.00000
237 -5.0778 2.00000
238 -5.0602 2.00000
239 -5.0437 2.00000
240 -5.0392 2.00000
241 -5.0223 2.00000
242 -5.0153 2.00000
243 -5.0007 2.00000
244 -4.9904 2.00000
245 -4.9876 2.00000
246 -4.9657 2.00000
247 -4.9536 2.00000
248 -4.9491 2.00000
249 -4.9304 2.00000
250 -4.9078 2.00000
251 -4.8902 2.00000
252 -4.8847 2.00000
253 -4.8775 2.00000
254 -4.8740 2.00000
255 -4.8629 2.00000
256 -4.8480 2.00000
257 -4.8450 2.00000
258 -4.8307 2.00000
259 -4.8168 2.00000
260 -4.8045 2.00000
261 -4.7957 2.00000
262 -4.7777 2.00000
263 -4.7687 2.00000
264 -4.7649 2.00000
265 -4.7507 2.00000
266 -4.7395 2.00000
267 -4.7347 2.00000
268 -4.6948 2.00000
269 -4.6891 2.00000
270 -4.6749 2.00000
271 -4.6712 2.00000
272 -4.6448 2.00000
273 -4.6234 2.00000
274 -4.5806 2.00000
275 -4.5355 2.00000
276 -4.5152 2.00000
277 -4.4872 2.00000
278 -4.4678 2.00000
279 -4.4400 2.00000
280 -3.6352 2.00000
281 -3.5839 2.00000
282 -3.5176 2.00000
283 -3.4893 2.00000
284 -3.4681 2.00000
285 -3.4182 2.00000
286 -3.3654 2.00000
287 -3.3530 2.00000
288 -3.3246 2.00000
289 -3.2878 2.00000
290 -3.1921 2.00000
291 -3.1650 2.00000
292 -3.1434 2.00000
293 -3.1151 2.00000
294 -3.0964 2.00000
295 -3.0521 2.00000
296 -3.0233 2.00000
297 -3.0030 2.00000
298 -2.9817 2.00000
299 -2.9719 2.00000
300 -2.9558 2.00000
301 -2.9454 2.00000
302 -2.9221 2.00000
303 -2.9114 2.00000
304 -2.9053 2.00000
305 -2.8928 2.00000
306 -2.8775 2.00000
307 -2.8534 2.00000
308 -2.8371 2.00000
309 -2.8237 2.00000
310 -2.8150 2.00000
311 -2.8025 2.00000
312 -2.7823 2.00000
313 -2.7708 2.00000
314 -2.7678 2.00000
315 -2.7527 2.00000
316 -2.7356 2.00000
317 -2.7226 2.00000
318 -2.7149 2.00000
319 -2.7000 2.00000
320 -2.6805 2.00000
321 -2.6699 2.00000
322 -2.6676 2.00000
323 -2.6597 2.00000
324 -2.6303 2.00000
325 -2.6254 2.00000
326 -2.6097 2.00000
327 -2.5982 2.00000
328 -2.5918 2.00000
329 -2.5827 2.00000
330 -2.5574 2.00000
331 -2.5502 2.00000
332 -2.5435 2.00000
333 -2.5218 2.00000
334 -2.5100 2.00000
335 -2.4900 2.00000
336 -2.4876 2.00000
337 -2.4688 2.00000
338 -2.4665 2.00000
339 -2.4603 2.00000
340 -2.4577 2.00000
341 -2.4327 2.00000
342 -2.4221 2.00000
343 -2.4161 2.00000
344 -2.4113 2.00000
345 -2.3995 2.00000
346 -2.3691 2.00000
347 -2.3533 2.00000
348 -2.3459 2.00000
349 -2.3327 2.00000
350 -2.3147 2.00000
351 -2.3097 2.00000
352 -2.2952 2.00000
353 -2.2876 2.00000
354 -2.2720 2.00000
355 -2.2595 2.00000
356 -2.2488 2.00000
357 -2.2401 2.00000
358 -2.2222 2.00000
359 -2.2069 2.00000
360 -2.1932 2.00000
361 -2.1846 2.00000
362 -2.1764 2.00000
363 -2.1609 2.00000
364 -2.1421 2.00000
365 -2.1343 2.00000
366 -2.1148 2.00000
367 -2.0801 2.00000
368 -2.0672 2.00000
369 -2.0620 2.00000
370 -2.0471 2.00000
371 -2.0275 2.00000
372 -2.0105 2.00000
373 -1.9988 2.00000
374 -1.9941 2.00000
375 -1.9766 2.00000
376 -1.9674 2.00000
377 -1.9508 2.00000
378 -1.9291 2.00000
379 -1.9182 2.00000
380 -1.9070 2.00000
381 -1.9023 2.00000
382 -1.8933 2.00000
383 -1.8797 2.00000
384 -1.8616 2.00000
385 -1.8580 2.00000
386 -1.8529 2.00000
387 -1.8399 2.00000
388 -1.8251 2.00000
389 -1.8221 2.00000
390 -1.8146 2.00000
391 -1.7970 2.00000
392 -1.7863 2.00000
393 -1.7810 2.00000
394 -1.7620 2.00000
395 -1.7539 2.00000
396 -1.7491 2.00000
397 -1.7379 2.00000
398 -1.7327 2.00000
399 -1.7276 2.00000
400 -1.7196 2.00000
401 -1.7071 2.00000
402 -1.7014 2.00000
403 -1.6780 2.00000
404 -1.6698 2.00000
405 -1.6630 2.00000
406 -1.6427 2.00000
407 -1.6314 2.00000
408 -1.6211 2.00000
409 -1.6196 2.00000
410 -1.6137 2.00000
411 -1.6027 2.00000
412 -1.5893 2.00000
413 -1.5756 2.00000
414 -1.5612 2.00000
415 -1.5468 2.00000
416 -1.5390 2.00000
417 -1.5341 2.00000
418 -1.5169 2.00000
419 -1.5047 2.00000
420 -1.4956 2.00000
421 -1.4844 2.00000
422 -1.4810 2.00000
423 -1.4729 2.00000
424 -1.4664 2.00000
425 -1.4479 2.00000
426 -1.4372 2.00000
427 -1.4326 2.00000
428 -1.4174 2.00000
429 -1.4026 2.00000
430 -1.3873 2.00000
431 -1.3842 2.00000
432 -1.3654 2.00000
433 -1.3634 2.00000
434 -1.3514 2.00000
435 -1.3443 2.00000
436 -1.3343 2.00000
437 -1.3136 2.00000
438 -1.3011 2.00000
439 -1.2954 2.00000
440 -1.2881 2.00000
441 -1.2725 2.00000
442 -1.2559 2.00000
443 -1.2485 2.00000
444 -1.2379 2.00000
445 -1.2108 2.00000
446 -1.2074 2.00000
447 -1.2023 2.00000
448 -1.1973 2.00000
449 -1.1934 2.00000
450 -1.1783 2.00000
451 -1.1611 2.00000
452 -1.1576 2.00000
453 -1.1487 2.00000
454 -1.1370 2.00000
455 -1.1263 2.00000
456 -1.1233 2.00000
457 -1.1053 2.00000
458 -1.1020 2.00000
459 -1.0873 2.00000
460 -1.0831 2.00000
461 -1.0700 2.00000
462 -1.0609 2.00000
463 -1.0442 2.00000
464 -1.0375 2.00000
465 -1.0268 2.00000
466 -1.0187 2.00000
467 -1.0132 2.00000
468 -0.9895 2.00000
469 -0.9802 2.00000
470 -0.9710 2.00000
471 -0.9612 2.00000
472 -0.9534 2.00000
473 -0.9461 2.00000
474 -0.9269 2.00000
475 -0.9134 2.00000
476 -0.8937 2.00000
477 -0.8922 2.00000
478 -0.8914 2.00000
479 -0.8854 2.00000
480 -0.8673 2.00000
481 -0.8615 2.00000
482 -0.8525 2.00000
483 -0.8356 2.00000
484 -0.8247 2.00000
485 -0.8091 2.00000
486 -0.8061 2.00000
487 -0.7938 2.00000
488 -0.7844 2.00000
489 -0.7765 2.00000
490 -0.7581 2.00000
491 -0.7569 2.00000
492 -0.7490 2.00000
493 -0.7435 2.00000
494 -0.7252 2.00000
495 -0.7132 2.00000
496 -0.6973 2.00000
497 -0.6926 2.00000
498 -0.6812 2.00000
499 -0.6764 2.00000
500 -0.6651 2.00000
501 -0.6616 2.00000
502 -0.6495 2.00000
503 -0.6366 2.00000
504 -0.6276 2.00000
505 -0.6192 2.00000
506 -0.6141 2.00000
507 -0.5970 2.00000
508 -0.5761 2.00000
509 -0.5689 2.00000
510 -0.5605 2.00000
511 -0.5475 2.00000
512 -0.5392 2.00000
513 -0.5353 2.00000
514 -0.5231 2.00000
515 -0.5163 2.00000
516 -0.5098 2.00000
517 -0.4970 2.00000
518 -0.4877 2.00000
519 -0.4813 2.00000
520 -0.4666 2.00000
521 -0.4514 2.00000
522 -0.4378 2.00000
523 -0.4317 2.00000
524 -0.4154 2.00000
525 -0.4066 2.00000
526 -0.4004 2.00000
527 -0.3849 2.00000
528 -0.3781 2.00000
529 -0.3669 2.00000
530 -0.3542 2.00000
531 -0.3379 2.00000
532 -0.3250 2.00000
533 -0.3224 2.00000
534 -0.3180 2.00000
535 -0.3070 2.00000
536 -0.2915 2.00000
537 -0.2775 2.00000
538 -0.2715 2.00000
539 -0.2650 2.00000
540 -0.2468 2.00000
541 -0.2409 2.00000
542 -0.2226 2.00000
543 -0.2091 2.00000
544 -0.2048 2.00000
545 -0.1922 2.00000
546 -0.1703 2.00000
547 -0.1676 2.00000
548 -0.1551 2.00000
549 -0.1345 2.00000
550 -0.1243 2.00000
551 -0.1147 2.00000
552 -0.1024 2.00000
553 -0.0855 2.00000
554 -0.0649 2.00000
555 -0.0580 2.00000
556 -0.0525 2.00000
557 -0.0460 2.00000
558 -0.0376 2.00000
559 -0.0225 2.00000
560 -0.0131 2.00000
561 0.0117 2.00000
562 0.0162 2.00000
563 0.0542 2.00000
564 0.0590 2.00000
565 0.0795 2.00000
566 0.1145 2.00000
567 0.1268 2.00000
568 0.1397 2.00000
569 0.1712 2.00000
570 0.1877 2.00000
571 0.2511 2.00002
572 0.3256 2.00016
573 0.4195 2.00175
574 0.4509 2.00350
575 0.7561 2.01532
576 0.7723 1.97926
577 5.2501 -0.00000
578 6.0453 -0.00000
579 6.2019 -0.00000
580 6.2352 -0.00000
581 6.3062 0.00000
582 6.3657 0.00000
583 6.4723 0.00000
584 6.6701 0.00000
585 6.7919 0.00000
586 6.8250 0.00000
587 6.8716 0.00000
588 6.9019 0.00000
589 6.9520 0.00000
590 6.9820 0.00000
591 7.0453 0.00000
592 7.0569 0.00000
593 7.1310 0.00000
594 7.1676 0.00000
595 7.2273 0.00000
596 7.3676 0.00000
597 7.3953 0.00000
598 7.4916 0.00000
599 7.5535 0.00000
600 7.5615 0.00000
601 7.5874 0.00000
602 7.6326 0.00000
603 7.6789 0.00000
604 7.6990 0.00000
605 7.7332 0.00000
606 7.7465 0.00000
607 7.8116 0.00000
608 7.8204 0.00000
609 7.8667 0.00000
610 7.8803 0.00000
611 7.9217 0.00000
612 7.9442 0.00000
613 7.9672 0.00000
614 7.9801 0.00000
615 8.0356 0.00000
616 8.0530 0.00000
617 8.0710 0.00000
618 8.0944 0.00000
619 8.1144 0.00000
620 8.1302 0.00000
621 8.1551 0.00000
622 8.1938 0.00000
623 8.2255 0.00000
624 8.2594 0.00000
625 8.2726 0.00000
626 8.2817 0.00000
627 8.2975 0.00000
628 8.3144 0.00000
629 8.3336 0.00000
630 8.3856 0.00000
631 8.4058 0.00000
632 8.4225 0.00000
633 8.4506 0.00000
634 8.4556 0.00000
635 8.4688 0.00000
636 8.4900 0.00000
637 8.5102 0.00000
638 8.5314 0.00000
639 8.5690 0.00000
640 8.5941 0.00000
641 8.6104 0.00000
642 8.6356 0.00000
643 8.6526 0.00000
644 8.6647 0.00000
645 8.7130 0.00000
646 8.7191 0.00000
647 8.7357 0.00000
648 8.7462 0.00000
649 8.7831 0.00000
650 8.8129 0.00000
651 8.8295 0.00000
652 8.8483 0.00000
653 8.8761 0.00000
654 8.8990 0.00000
655 8.9439 0.00000
656 8.9558 0.00000
657 8.9801 0.00000
658 8.9936 0.00000
659 9.0148 0.00000
660 9.0285 0.00000
661 9.0616 0.00000
662 9.0697 0.00000
663 9.0884 0.00000
664 9.1001 0.00000
665 9.1079 0.00000
666 9.1347 0.00000
667 9.1500 0.00000
668 9.1622 0.00000
669 9.1998 0.00000
670 9.2212 0.00000
671 9.2250 0.00000
672 9.2494 0.00000
673 9.2703 0.00000
674 9.2863 0.00000
675 9.3410 0.00000
676 9.3460 0.00000
677 9.3543 0.00000
678 9.3697 0.00000
679 9.4006 0.00000
680 9.4168 0.00000
681 9.4352 0.00000
682 9.4478 0.00000
683 9.4692 0.00000
684 9.4759 0.00000
685 9.4902 0.00000
686 9.5080 0.00000
687 9.5315 0.00000
688 9.5406 0.00000
689 9.5468 0.00000
690 9.5744 0.00000
691 9.5883 0.00000
692 9.6032 0.00000
693 9.6083 0.00000
694 9.6270 0.00000
695 9.6443 0.00000
696 9.6749 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.892 26.362 0.009 0.003 0.003 0.017 0.005 0.006
26.362 36.790 0.013 0.004 0.004 0.024 0.007 0.008
0.009 0.013 4.229 -0.000 0.001 7.885 -0.001 0.001
0.003 0.004 -0.000 4.229 0.001 -0.001 7.886 0.001
0.003 0.004 0.001 0.001 4.227 0.001 0.001 7.882
0.017 0.024 7.885 -0.001 0.001 14.713 -0.001 0.002
0.005 0.007 -0.001 7.886 0.001 -0.001 14.714 0.002
0.006 0.008 0.001 0.001 7.882 0.002 0.002 14.708
total augmentation occupancy for first ion, spin component: 1
11.888 -6.199 -0.062 0.119 -0.495 0.035 -0.042 0.197
-6.199 3.368 0.021 -0.073 0.285 -0.014 0.025 -0.111
-0.062 0.021 5.966 0.185 -0.010 -1.963 -0.066 0.001
0.119 -0.073 0.185 5.575 -0.064 -0.066 -1.822 0.019
-0.495 0.285 -0.010 -0.064 5.066 0.000 0.019 -1.617
0.035 -0.014 -1.963 -0.066 0.000 0.666 0.025 0.000
-0.042 0.025 -0.066 -1.822 0.019 0.025 0.614 -0.006
0.197 -0.111 0.001 0.019 -1.617 0.000 -0.006 0.535
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13849.19207-13547.02232-11926.31407 164.61280 379.02387 210.22345
Hartree 9124.01658 9260.50433 9843.36958 46.05828 198.85589 99.95587
E(xc) -5282.20755 -5281.88659 -5278.44035 0.66264 0.46417 0.17869
Local -12044.54376-12450.38868-14552.05272 -195.12415 -559.71433 -299.56121
n-local -1158.49995 -1167.15046 -1148.49265 2.02287 2.89225 2.72792
augment 582.91039 584.03916 576.69891 -1.14490 -1.30975 -0.86232
Kinetic 21041.79240 21036.43609 20885.02591 -34.40414 -35.94193 -21.97169
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -157.0779528 -136.8224565 -171.5593805 -17.3166022 -15.7298371 -9.3092880
in kB -78.7921506 -68.6317551 -86.0562052 -8.6862115 -7.8902715 -4.6696484
external PRESSURE = -77.8267036 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.132E+02 -.338E+02 0.111E+02 0.112E+02 0.314E+02 -.115E+02 0.236E+01 0.805E+00 -.309E+00 0.119E-02 -.546E-03 -.907E-03
-.826E+01 0.672E+01 -.681E+01 0.618E+01 -.268E+01 0.787E+01 0.963E+00 -.353E+01 -.513E+00 0.162E-03 0.467E-03 -.377E-03
0.417E+02 -.270E+02 0.134E+02 -.376E+02 0.235E+02 -.120E+02 -.391E+01 0.286E+01 -.850E+00 0.648E-03 -.789E-03 -.101E-02
0.176E+02 0.160E+02 -.104E+02 -.176E+02 -.140E+02 0.112E+02 0.692E+00 -.181E+01 -.253E+00 0.974E-04 -.295E-03 -.125E-02
0.259E+02 -.326E+02 0.429E+02 -.288E+02 0.278E+02 -.452E+02 0.324E+01 0.432E+01 0.152E+01 -.190E-04 -.209E-03 0.899E-03
0.274E+01 -.271E+02 0.446E+02 -.738E+01 0.329E+02 -.479E+02 0.334E+01 -.561E+01 0.259E+01 -.493E-03 -.717E-03 -.792E-04
0.332E+02 0.137E+02 0.185E+02 -.292E+02 -.134E+02 -.158E+02 -.381E+01 -.612E+00 -.232E+01 0.592E-03 -.360E-03 0.147E-02
-.441E+01 0.609E+02 -.299E+02 0.168E+01 -.640E+02 0.304E+02 0.298E+01 0.265E+01 0.104E+00 -.108E-02 -.105E-02 0.903E-03
-.326E+02 0.399E+01 -.816E+01 0.277E+02 -.490E+01 0.600E+01 0.385E+01 -.581E-01 0.204E+01 -.132E-04 -.509E-03 0.185E-03
0.444E+02 0.184E+02 -.514E+02 -.459E+02 -.154E+02 0.541E+02 0.178E+01 -.265E+01 -.263E+01 0.197E-03 0.253E-03 -.282E-03
0.387E+02 -.646E+01 0.648E+01 -.352E+02 0.685E+01 -.650E+01 -.226E+01 0.890E-01 -.130E+00 0.328E-03 0.777E-03 -.861E-03
-.586E+01 0.214E+02 -.137E+02 0.370E+01 -.201E+02 0.121E+02 0.471E+01 -.561E+00 0.282E+01 0.934E-03 0.308E-03 -.763E-04
-.812E+02 0.176E+02 0.267E+02 0.817E+02 -.168E+02 -.281E+02 -.162E+01 -.153E+01 0.147E+01 -.139E-03 0.561E-04 0.413E-03
0.856E+00 0.432E+02 -.527E+01 -.599E+00 -.417E+02 0.434E+01 0.240E+00 -.230E+01 0.361E+00 -.965E-04 -.131E-02 0.108E-03
0.142E+02 -.316E-01 -.567E+01 -.123E+02 -.616E+00 0.388E+01 -.138E+01 0.797E+00 0.195E+01 -.707E-03 0.529E-03 0.143E-03
0.197E+02 0.157E+02 -.217E+01 -.188E+02 -.155E+02 0.221E+01 -.133E+00 0.598E+00 0.108E+01 -.102E-03 0.635E-03 0.596E-03
-.415E+02 -.498E+01 0.322E+02 0.457E+02 0.548E+01 -.325E+02 -.410E+01 -.220E+01 0.198E+00 0.204E-03 0.357E-03 -.402E-03
0.930E+01 0.207E+02 -.427E+02 -.144E+02 -.154E+02 0.448E+02 0.475E+01 -.396E+01 -.262E+01 0.836E-05 -.313E-04 -.199E-03
0.102E+02 -.134E+02 -.127E+01 -.100E+02 0.132E+02 0.183E+01 0.651E+00 0.169E+00 -.100E+01 0.675E-03 0.729E-03 -.951E-03
0.581E+02 0.973E+01 -.137E+02 -.520E+02 -.960E+01 0.115E+02 -.609E+01 0.736E-01 0.900E+00 -.329E-04 -.353E-03 -.152E-02
-.563E+02 -.729E+01 0.436E+02 0.602E+02 0.809E+01 -.423E+02 -.451E+01 -.113E+01 -.204E+01 -.142E-03 0.539E-04 0.391E-03
0.245E+02 0.200E+02 -.448E+02 -.287E+02 -.148E+02 0.469E+02 0.419E+01 -.388E+01 -.290E+01 -.214E-03 0.126E-02 0.853E-04
0.215E+01 -.364E+02 -.393E+01 -.327E+01 0.349E+02 0.350E+01 0.553E+00 0.204E+01 0.206E+01 0.177E-03 -.374E-03 0.156E-02
0.367E+02 -.160E+02 -.124E+02 -.330E+02 0.135E+02 0.110E+02 -.348E+01 0.585E+01 -.656E+00 0.576E-05 0.165E-02 0.160E-02
-.222E+02 -.379E+02 0.168E+02 0.205E+02 0.353E+02 -.160E+02 0.744E+00 0.207E+01 -.111E+01 -.955E-03 -.116E-03 -.569E-03
-.408E+02 0.509E+01 0.617E+01 0.366E+02 -.350E+01 -.511E+01 0.387E+01 -.120E+01 -.530E+00 -.319E-03 -.251E-03 -.660E-04
0.181E+02 -.209E+02 0.628E+01 -.158E+02 0.179E+02 -.681E+01 -.130E+01 0.221E+01 0.117E+01 -.412E-04 -.109E-02 -.692E-03
0.176E+02 0.255E+02 0.705E+01 -.154E+02 -.220E+02 -.581E+01 -.258E+01 -.296E+01 -.124E+01 -.371E-03 0.121E-03 -.474E-03
-.333E+01 -.320E+02 -.389E+01 0.364E+01 0.301E+02 0.450E+01 -.786E+00 0.931E+00 -.896E+00 0.359E-03 -.266E-03 0.321E-03
-.131E+02 -.297E+02 0.549E+02 0.846E+01 0.336E+02 -.574E+02 0.402E+01 -.373E+01 0.233E+01 -.314E-03 0.185E-03 0.610E-04
0.380E+02 -.912E+00 0.595E+01 -.344E+02 -.175E+00 -.424E+01 -.369E+01 0.678E+00 -.142E+01 -.205E-03 -.380E-03 0.524E-03
0.398E+01 0.733E+02 -.338E+02 -.496E+01 -.755E+02 0.338E+02 0.117E+01 0.255E+01 0.213E+00 0.126E-03 -.111E-02 0.199E-03
-.384E+02 0.592E+01 -.127E+02 0.346E+02 -.517E+01 0.110E+02 0.382E+01 -.210E+01 0.425E+00 -.466E-03 -.519E-03 0.259E-03
0.768E+01 0.304E+02 0.846E+00 -.620E+01 -.282E+02 -.161E+01 -.155E+01 -.236E+01 -.519E+00 0.239E-03 0.606E-05 -.305E-03
-.178E+02 0.164E-01 -.322E+02 0.215E+02 -.303E+01 0.363E+02 -.362E+01 0.254E+01 -.538E+01 -.185E-03 0.298E-03 0.201E-03
0.554E+02 -.162E+01 0.300E+02 -.587E+02 -.104E+01 -.308E+02 0.410E+01 0.319E+01 0.118E+01 -.321E-03 0.364E-03 0.654E-03
-.246E+02 0.703E+01 -.762E+01 0.211E+02 -.785E+01 0.618E+01 0.292E+01 0.360E+00 0.812E+00 -.151E-03 0.970E-04 -.623E-04
-.244E+02 0.327E+02 -.385E+01 0.222E+02 -.319E+02 0.508E+01 0.144E+01 -.141E+01 -.113E+01 -.380E-03 -.826E-03 0.122E-03
0.133E+02 -.131E+02 0.245E+01 -.122E+02 0.119E+02 -.257E+01 0.210E+00 0.728E+00 -.572E+00 0.415E-04 0.512E-03 -.513E-03
0.148E+02 0.286E+02 0.388E+01 -.128E+02 -.263E+02 -.320E+01 -.168E+01 -.152E+01 -.797E+00 0.360E-03 0.600E-03 -.183E-03
-.229E+01 -.282E+02 0.114E+01 0.299E+01 0.244E+02 -.117E+01 -.142E+01 0.277E+01 0.908E+00 -.654E-03 0.719E-03 -.112E-03
-.169E+02 0.933E+01 0.308E+01 0.146E+02 -.964E+01 -.346E+01 0.146E+01 0.112E+01 0.800E-01 0.170E-03 -.176E-03 -.238E-03
0.148E+01 -.733E+01 0.757E+00 -.197E+01 0.792E+01 -.337E+00 0.407E+00 -.521E+00 -.584E+00 -.116E-03 0.719E-03 -.977E-03
0.351E+02 0.271E+01 -.176E+02 -.307E+02 -.269E+01 0.153E+02 -.368E+01 0.169E+01 0.165E+01 -.209E-03 -.225E-03 -.173E-03
0.415E+01 -.171E+02 0.124E+01 -.321E+01 0.154E+02 -.168E+01 -.197E+01 0.612E+00 0.814E+00 -.802E-05 0.469E-04 0.139E-03
-.215E+02 0.101E+02 0.130E+01 0.214E+02 -.963E+01 -.207E+00 -.261E+00 0.919E+00 -.126E+01 -.523E-04 0.821E-03 -.163E-05
-.441E+01 -.283E+02 -.438E+01 0.242E+01 0.275E+02 0.452E+01 0.146E+01 0.340E+00 0.264E+00 -.266E-03 -.262E-03 0.146E-02
0.151E+02 -.158E+02 -.323E+01 -.122E+02 0.148E+02 0.363E+01 -.158E+01 0.300E+01 -.917E+00 -.355E-03 0.831E-03 -.431E-04
-.190E+02 -.201E+02 0.186E+02 0.186E+02 0.196E+02 -.179E+02 0.119E+01 -.200E+01 -.209E+01 -.379E-03 -.267E-03 -.566E-03
-.710E+02 -.957E+00 -.266E+02 0.732E+02 0.600E+00 0.274E+02 -.331E+01 0.671E+00 -.213E+00 -.212E-03 -.194E-03 0.258E-03
0.216E+02 -.341E+02 0.104E+02 -.187E+02 0.302E+02 -.955E+01 -.257E+01 0.339E+01 -.116E+01 -.320E-03 -.775E-03 -.164E-03
-.134E+02 0.261E+02 0.411E+01 0.127E+02 -.236E+02 -.261E+01 0.527E+00 -.263E+01 -.123E+01 -.826E-04 0.320E-04 -.596E-03
-.181E+02 -.334E+02 -.835E+01 0.179E+02 0.303E+02 0.837E+01 0.824E+00 0.292E+01 0.152E+00 -.753E-04 0.222E-03 0.862E-03
-.661E+01 -.622E+02 0.476E+02 0.225E+01 0.629E+02 -.499E+02 0.329E+01 -.301E+00 0.255E+01 0.119E-02 0.968E-03 0.520E-03
0.147E+02 0.153E+02 0.341E+01 -.126E+02 -.156E+02 -.196E+01 -.131E+01 -.120E+01 -.100E+01 -.308E-03 -.307E-03 -.599E-03
-.109E+02 0.747E+02 -.279E+02 0.924E+01 -.779E+02 0.280E+02 0.206E+01 0.323E+01 0.415E+00 0.885E-03 -.671E-03 0.455E-03
-.332E+02 0.656E+01 -.110E+02 0.294E+02 -.622E+01 0.961E+01 0.289E+01 -.593E+00 0.663E+00 -.840E-05 -.928E-04 0.411E-04
-.887E+01 0.282E+02 -.104E+01 0.106E+02 -.279E+02 0.937E+00 -.153E+01 -.293E+00 -.184E+00 -.539E-04 0.140E-03 0.237E-03
0.122E+02 -.553E+01 0.609E+01 -.113E+02 0.547E+01 -.658E+01 -.105E+00 -.376E+00 0.364E+00 -.216E-03 0.486E-03 -.230E-04
-.374E+01 0.349E+02 0.144E+02 0.338E+01 -.325E+02 -.133E+02 0.302E+00 -.206E+01 -.401E+00 0.896E-04 0.376E-03 0.507E-03
-.424E+02 0.523E+01 -.155E+02 0.382E+02 -.578E+01 0.132E+02 0.384E+01 0.643E-01 0.218E+01 -.497E-03 0.269E-03 0.212E-03
-.145E+02 0.210E+02 -.341E+01 0.135E+02 -.221E+02 0.335E+01 0.709E+00 -.236E+00 -.348E+00 0.525E-03 -.864E-03 -.154E-03
0.171E+02 -.205E+02 -.149E+02 -.151E+02 0.187E+02 0.138E+02 -.911E+00 0.819E+00 0.664E+00 0.267E-03 0.586E-03 -.774E-03
0.128E+02 0.356E+02 -.541E+01 -.113E+02 -.319E+02 0.613E+01 -.158E+01 -.280E+01 -.168E+00 0.410E-03 0.958E-03 -.519E-03
-.476E+02 0.140E+01 0.301E+02 0.534E+02 0.610E-01 -.304E+02 -.704E+01 -.194E+01 0.897E+00 0.390E-03 0.349E-04 -.225E-03
-.337E+02 0.523E+01 0.126E+02 0.317E+02 -.495E+01 -.114E+02 0.139E+01 0.648E+00 -.120E+01 -.127E-03 0.222E-03 0.381E-03
-.703E+01 -.140E+02 0.174E+01 0.632E+01 0.131E+02 -.254E+01 0.612E+00 0.593E+00 0.412E+00 -.396E-03 0.540E-03 -.490E-03
0.266E+02 0.451E+01 0.119E+01 -.229E+02 -.256E+01 -.531E+00 -.249E+01 -.104E+01 -.990E+00 0.339E-03 -.381E-03 -.689E-04
-.810E+01 -.220E+02 -.573E+01 0.814E+01 0.212E+02 0.549E+01 -.402E+00 0.126E+01 0.141E+01 -.212E-03 -.392E-04 0.440E-03
0.115E+02 -.125E+01 -.360E+02 -.158E+02 0.428E+01 0.400E+02 0.427E+01 -.179E+01 -.429E+01 0.476E-03 0.607E-03 0.102E-03
0.683E+01 -.446E+02 -.115E+02 -.589E+01 0.415E+02 0.113E+02 -.719E+00 0.282E+01 0.387E+00 -.118E-03 -.400E-03 0.596E-03
0.521E+02 0.119E+01 -.138E+02 -.458E+02 -.654E+00 0.122E+02 -.585E+01 0.142E+01 0.176E+01 -.241E-03 -.202E-03 -.768E-03
0.121E+02 -.646E+02 -.702E+02 -.134E+02 0.753E+02 0.843E+02 0.132E+01 -.108E+02 -.136E+02 0.110E-02 0.119E-02 -.122E-02
0.283E+02 0.174E+02 0.411E+02 -.328E+02 -.306E+02 -.545E+02 0.472E+01 0.137E+02 0.133E+02 -.455E-03 -.753E-04 -.154E-02
-.320E+01 -.403E+02 0.990E+02 0.916E+01 0.519E+02 -.114E+03 -.631E+01 -.122E+02 0.146E+02 0.902E-03 0.348E-03 -.104E-02
0.303E+02 0.291E+02 -.116E+03 -.292E+02 -.399E+02 0.130E+03 -.109E+01 0.114E+02 -.136E+02 -.469E-03 -.300E-03 -.127E-02
0.458E+02 0.761E+00 0.824E+02 -.572E+02 -.999E+00 -.965E+02 0.116E+02 0.442E+00 0.135E+02 -.194E-02 -.567E-03 -.331E-03
0.560E+02 0.213E+02 -.976E+02 -.716E+02 -.279E+02 0.113E+03 0.162E+02 0.679E+01 -.154E+02 0.436E-03 -.197E-03 -.594E-03
0.619E+01 -.689E+02 -.633E+02 0.626E+01 0.786E+02 0.762E+02 -.134E+02 -.101E+02 -.128E+02 -.105E-03 -.135E-03 0.301E-03
-.118E+02 -.836E+02 -.494E+02 0.190E+02 0.944E+02 0.648E+02 -.703E+01 -.111E+02 -.151E+02 0.243E-03 -.272E-03 0.180E-02
0.178E+02 -.183E+02 0.808E+02 -.176E+02 0.273E+02 -.920E+02 -.403E+00 -.957E+01 0.109E+02 -.386E-03 0.125E-02 0.131E-02
-.249E+01 0.863E+02 -.796E+02 0.698E+01 -.975E+02 0.934E+02 -.444E+01 0.123E+02 -.132E+02 -.316E-03 -.121E-02 0.107E-02
0.381E+02 0.447E+02 0.562E+02 -.450E+02 -.523E+02 -.678E+02 0.801E+01 0.813E+01 0.103E+02 -.123E-03 -.809E-03 0.106E-02
0.434E+02 0.107E+02 -.761E+02 -.553E+02 -.923E+01 0.918E+02 0.114E+02 -.845E+00 -.160E+02 -.491E-03 -.135E-02 0.145E-02
-.270E+02 -.101E+02 -.345E+02 0.385E+02 0.548E+01 0.506E+02 -.125E+02 0.475E+01 -.158E+02 0.340E-03 0.325E-03 0.157E-04
-.141E+02 -.267E+02 0.955E+02 0.238E+02 0.211E+02 -.106E+03 -.100E+02 0.604E+01 0.101E+02 0.348E-02 0.319E-03 0.637E-03
-.124E+02 -.897E+01 -.544E+02 0.183E+02 0.188E+02 0.668E+02 -.611E+01 -.101E+02 -.124E+02 0.743E-03 0.154E-03 -.102E-02
0.652E+01 0.587E+02 0.455E+02 -.249E+01 -.712E+02 -.604E+02 -.416E+01 0.132E+02 0.144E+02 0.345E-03 0.362E-03 -.381E-03
0.386E+02 -.337E+02 0.709E+02 -.467E+02 0.447E+02 -.871E+02 0.826E+01 -.111E+02 0.163E+02 0.284E-03 0.188E-03 0.269E-03
0.359E+02 0.223E+02 -.820E+02 -.458E+02 -.289E+02 0.903E+02 0.104E+02 0.583E+01 -.776E+01 -.350E-03 -.578E-03 -.836E-03
0.236E+02 -.449E+02 0.729E+02 -.363E+02 0.576E+02 -.858E+02 0.131E+02 -.129E+02 0.124E+02 0.490E-03 0.114E-03 0.227E-03
0.611E+02 0.594E+02 -.753E+02 -.780E+02 -.711E+02 0.863E+02 0.148E+02 0.118E+02 -.114E+02 -.544E-03 0.186E-03 -.126E-02
-.908E+02 0.837E+02 0.625E+02 0.104E+03 -.979E+02 -.733E+02 -.133E+02 0.146E+02 0.104E+02 0.165E-03 -.131E-04 0.288E-03
-.374E+02 -.252E+01 -.354E+02 0.422E+02 0.126E+02 0.475E+02 -.481E+01 -.101E+02 -.122E+02 0.111E-03 -.798E-04 0.181E-03
0.304E+01 0.689E+02 0.743E+02 0.812E+00 -.816E+02 -.895E+02 -.408E+01 0.128E+02 0.149E+02 -.211E-05 -.796E-03 0.103E-02
0.259E+02 -.395E+01 0.867E+02 -.384E+02 0.114E+02 -.106E+03 0.125E+02 -.791E+01 0.189E+02 0.396E-03 0.447E-03 0.177E-03
0.521E+02 0.160E+02 -.900E+02 -.629E+02 -.257E+02 0.103E+03 0.112E+02 0.960E+01 -.125E+02 -.748E-03 0.410E-03 -.951E-03
0.496E+02 -.332E+02 0.705E+02 -.626E+02 0.435E+02 -.818E+02 0.130E+02 -.103E+02 0.110E+02 -.101E-02 0.765E-03 0.631E-03
0.356E+02 0.591E+02 -.657E+02 -.483E+02 -.699E+02 0.762E+02 0.129E+02 0.105E+02 -.102E+02 -.453E-03 0.995E-03 -.782E-03
-.204E+02 -.178E+02 -.645E+02 0.335E+02 0.301E+02 0.745E+02 -.140E+02 -.126E+02 -.891E+01 -.511E-04 -.639E-03 -.396E-03
-.291E+02 0.683E+02 0.724E+02 0.413E+02 -.799E+02 -.862E+02 -.132E+02 0.118E+02 0.131E+02 0.654E-03 -.113E-02 0.295E-03
-.322E+02 -.412E+02 -.450E+02 0.427E+02 0.514E+02 0.589E+02 -.110E+02 -.107E+02 -.137E+02 0.502E-03 0.679E-04 -.561E-03
-.217E+02 0.526E+02 0.565E+02 0.311E+02 -.652E+02 -.736E+02 -.965E+01 0.130E+02 0.171E+02 0.516E-03 -.343E-03 -.937E-03
0.300E+02 -.251E+02 0.723E+02 -.366E+02 0.346E+02 -.829E+02 0.598E+01 -.872E+01 0.107E+02 0.951E-04 0.384E-03 -.975E-03
0.139E+01 0.170E+01 -.775E+02 0.269E+01 -.858E+01 0.876E+02 -.393E+01 0.812E+01 -.849E+01 0.201E-03 0.128E-03 -.809E-03
0.684E+02 -.341E+02 0.799E+02 -.842E+02 0.434E+02 -.965E+02 0.163E+02 -.951E+01 0.161E+02 -.456E-03 0.412E-03 -.113E-02
0.332E+02 0.380E+02 -.828E+02 -.429E+02 -.504E+02 0.957E+02 0.117E+02 0.127E+02 -.117E+02 0.694E-03 -.604E-03 -.440E-03
-.812E+02 0.328E+02 0.696E+02 0.969E+02 -.440E+02 -.796E+02 -.156E+02 0.118E+02 0.103E+02 0.199E-03 -.606E-03 0.926E-03
-.606E+02 -.328E+02 -.449E+02 0.710E+02 0.407E+02 0.604E+02 -.104E+02 -.838E+01 -.151E+02 0.380E-03 0.546E-03 0.117E-03
-.286E+02 0.580E+02 0.661E+02 0.408E+02 -.770E+02 -.834E+02 -.119E+02 0.172E+02 0.183E+02 0.108E-04 -.688E-03 0.124E-02
0.437E+02 -.239E+02 0.621E+02 -.574E+02 0.249E+02 -.707E+02 0.137E+02 -.115E+01 0.721E+01 -.144E-03 -.772E-03 0.114E-02
-.383E+02 -.255E+02 -.540E+02 0.513E+02 0.193E+02 0.603E+02 -.134E+02 0.632E+01 -.520E+01 -.280E-03 0.189E-03 -.736E-03
0.569E+02 -.572E+02 0.621E+02 -.755E+02 0.657E+02 -.745E+02 0.187E+02 -.899E+01 0.130E+02 -.597E-03 0.315E-03 0.129E-02
0.461E+02 0.253E+02 -.887E+02 -.591E+02 -.360E+02 0.103E+03 0.143E+02 0.109E+02 -.133E+02 -.538E-03 -.357E-03 0.496E-03
-.327E+02 0.546E+02 0.480E+02 0.463E+02 -.697E+02 -.564E+02 -.144E+02 0.154E+02 0.813E+01 -.478E-03 0.842E-03 -.267E-03
0.121E+02 -.726E+02 -.732E+02 -.184E+02 0.864E+02 0.891E+02 0.662E+01 -.142E+02 -.155E+02 -.768E-03 0.542E-03 -.777E-03
0.307E+02 0.212E+02 0.589E+02 -.424E+02 -.334E+02 -.695E+02 0.120E+02 0.132E+02 0.996E+01 -.362E-03 -.451E-03 -.498E-04
-.530E+02 -.356E+02 0.883E+02 0.666E+02 0.467E+02 -.996E+02 -.135E+02 -.125E+02 0.105E+02 0.724E-05 -.280E-03 -.143E-02
-.210E+02 0.461E+02 -.726E+02 0.278E+02 -.568E+02 0.859E+02 -.684E+01 0.117E+02 -.124E+02 0.121E-03 0.345E-03 0.634E-03
0.262E+02 -.516E+01 0.891E+02 -.364E+02 0.439E+01 -.104E+03 0.113E+02 0.109E+01 0.141E+02 -.573E-03 -.388E-03 -.466E-03
0.319E+02 -.245E+02 -.685E+02 -.429E+02 0.307E+02 0.842E+02 0.115E+02 -.643E+01 -.157E+02 -.556E-06 0.166E-03 0.462E-03
-.497E+02 -.643E+01 -.907E+02 0.639E+02 0.277E+01 0.108E+03 -.146E+02 0.401E+01 -.166E+02 0.900E-06 -.979E-04 0.398E-03
-.214E+02 -.120E+02 0.682E+02 0.358E+02 0.992E+01 -.815E+02 -.150E+02 0.194E+01 0.127E+02 0.124E-02 -.345E-04 0.783E-03
0.175E+02 -.645E+02 -.761E+02 -.236E+02 0.782E+02 0.891E+02 0.651E+01 -.139E+02 -.130E+02 0.103E-03 0.558E-03 0.600E-03
-.248E+02 -.408E+02 0.567E+02 0.348E+02 0.550E+02 -.673E+02 -.103E+02 -.148E+02 0.104E+02 0.720E-03 0.320E-03 0.670E-03
-.144E+02 0.940E+02 -.795E+02 0.186E+02 -.107E+03 0.936E+02 -.420E+01 0.135E+02 -.140E+02 0.774E-05 -.787E-03 0.823E-04
0.297E+02 0.724E+02 0.454E+02 -.377E+02 -.817E+02 -.573E+02 0.828E+01 0.955E+01 0.112E+02 -.700E-03 -.849E-03 0.729E-03
0.255E+02 -.164E+02 -.736E+02 -.326E+02 0.265E+02 0.883E+02 0.720E+01 -.989E+01 -.147E+02 -.214E-04 -.758E-03 0.298E-03
-.413E+02 0.376E+01 -.313E+02 0.534E+02 -.126E+02 0.459E+02 -.129E+02 0.904E+01 -.141E+02 -.534E-03 -.787E-05 0.183E-03
-.212E+01 -.602E+02 0.954E+02 0.865E+01 0.667E+02 -.104E+03 -.623E+01 -.662E+01 0.809E+01 0.672E-03 0.817E-03 0.899E-03
0.187E+02 -.507E+01 -.321E+02 -.266E+02 0.136E+02 0.357E+02 0.819E+01 -.841E+01 -.290E+01 -.700E-03 0.395E-03 -.759E-03
-.197E+02 0.370E+02 0.903E+02 0.269E+02 -.468E+02 -.105E+03 -.709E+01 0.946E+01 0.149E+02 -.287E-03 0.307E-03 0.959E-03
0.130E+02 -.464E+02 0.466E+02 -.204E+02 0.625E+02 -.609E+02 0.748E+01 -.156E+02 0.150E+02 -.107E-02 0.131E-02 0.148E-02
0.483E+02 0.491E+02 -.451E+02 -.573E+02 -.610E+02 0.590E+02 0.926E+01 0.120E+02 -.138E+02 -.307E-03 0.351E-03 0.659E-04
0.649E+02 -.375E+02 0.615E+02 -.786E+02 0.512E+02 -.701E+02 0.136E+02 -.141E+02 0.873E+01 -.618E-03 0.797E-03 0.101E-02
-.140E+02 -.124E+01 -.827E+02 0.245E+02 0.820E+01 0.971E+02 -.119E+02 -.687E+01 -.131E+02 0.272E-03 0.345E-03 -.291E-04
-.192E+02 0.476E+02 0.636E+02 0.346E+02 -.548E+02 -.799E+02 -.158E+02 0.741E+01 0.162E+02 0.483E-03 0.308E-03 -.158E-03
0.541E+02 0.276E+01 -.464E+02 -.658E+02 0.926E+01 0.557E+02 0.120E+02 -.127E+02 -.894E+01 -.248E-04 -.219E-03 -.878E-04
-.289E+02 0.576E+02 0.640E+02 0.338E+02 -.689E+02 -.772E+02 -.479E+01 0.112E+02 0.127E+02 0.482E-03 -.102E-02 0.415E-03
0.133E+02 -.296E+02 0.794E+02 -.179E+02 0.417E+02 -.944E+02 0.514E+01 -.124E+02 0.148E+02 -.844E-04 0.484E-03 0.515E-04
0.225E+02 0.263E+02 -.818E+02 -.315E+02 -.370E+02 0.976E+02 0.920E+01 0.115E+02 -.151E+02 -.389E-04 0.783E-03 -.279E-03
0.336E+02 -.380E+02 0.547E+02 -.475E+02 0.482E+02 -.653E+02 0.143E+02 -.101E+02 0.103E+02 -.248E-05 0.423E-03 -.384E-03
0.364E+02 0.595E+02 -.544E+02 -.488E+02 -.715E+02 0.640E+02 0.129E+02 0.119E+02 -.914E+01 -.412E-03 0.208E-03 -.889E-03
-.373E+02 -.551E+01 -.985E+02 0.486E+02 0.141E+02 0.113E+03 -.129E+02 -.863E+01 -.134E+02 0.573E-03 -.764E-03 -.756E-03
-.429E+02 0.544E+02 0.762E+02 0.589E+02 -.604E+02 -.937E+02 -.168E+02 0.616E+01 0.174E+02 -.123E-02 -.149E-02 -.863E-04
-.364E+02 -.783E+01 -.978E+02 0.446E+02 0.190E+02 0.114E+03 -.855E+01 -.117E+02 -.155E+02 -.122E-03 0.358E-03 0.231E-03
-.943E+01 0.503E+02 0.722E+02 0.152E+02 -.645E+02 -.876E+02 -.578E+01 0.136E+02 0.161E+02 0.252E-03 -.124E-02 0.956E-03
0.934E+01 -.321E+02 0.750E+02 -.139E+02 0.425E+02 -.872E+02 0.496E+01 -.107E+02 0.113E+02 -.823E-03 0.435E-03 -.454E-03
-.185E+02 0.180E+02 -.699E+02 0.225E+02 -.307E+02 0.822E+02 -.405E+01 0.133E+02 -.121E+02 -.186E-04 -.112E-02 -.217E-03
0.398E+02 -.414E+02 0.679E+02 -.562E+02 0.513E+02 -.825E+02 0.166E+02 -.101E+02 0.146E+02 -.617E-03 0.584E-05 -.163E-03
0.282E+02 0.281E+02 -.838E+02 -.400E+02 -.353E+02 0.972E+02 0.127E+02 0.702E+01 -.123E+02 -.604E-04 -.539E-03 -.463E-03
-.453E+02 -.458E+02 -.596E+02 0.604E+02 0.563E+02 0.698E+02 -.140E+02 -.107E+02 -.104E+02 0.135E-02 -.428E-03 -.143E-02
-.325E+01 0.518E+02 0.687E+02 0.154E+02 -.628E+02 -.790E+02 -.128E+02 0.109E+02 0.960E+01 0.708E-03 -.131E-03 0.344E-03
-.167E+02 -.352E+02 -.689E+02 0.233E+02 0.462E+02 0.841E+02 -.685E+01 -.113E+02 -.151E+02 0.822E-04 0.372E-03 -.179E-03
-.287E+02 0.403E+02 0.646E+02 0.346E+02 -.565E+02 -.788E+02 -.596E+01 0.146E+02 0.151E+02 0.380E-03 -.109E-02 0.116E-02
0.138E+02 -.456E+02 0.737E+02 -.193E+02 0.552E+02 -.865E+02 0.597E+01 -.993E+01 0.120E+02 -.422E-03 0.140E-03 0.566E-03
-.553E+02 -.120E+02 -.477E+02 0.671E+02 -.787E+00 0.574E+02 -.122E+02 0.133E+02 -.927E+01 -.322E-03 0.288E-03 -.323E-03
0.350E+02 -.508E+02 0.531E+02 -.498E+02 0.551E+02 -.665E+02 0.148E+02 -.419E+01 0.138E+02 -.107E-02 0.234E-03 -.311E-03
0.238E+02 -.893E+01 -.782E+02 -.361E+02 0.549E+01 0.922E+02 0.131E+02 0.335E+01 -.135E+02 -.138E-02 0.228E-03 0.597E-03
-.518E+02 -.474E+02 -.528E+02 0.683E+02 0.583E+02 0.623E+02 -.159E+02 -.110E+02 -.100E+02 0.318E-03 0.245E-03 -.648E-03
-.329E+01 0.459E+02 0.566E+02 0.149E+02 -.563E+02 -.678E+02 -.127E+02 0.101E+02 0.105E+02 -.522E-03 0.117E-02 0.310E-03
-.827E+01 -.606E+02 -.684E+02 0.585E+01 0.713E+02 0.821E+02 0.252E+01 -.105E+02 -.131E+02 -.328E-03 0.435E-03 -.488E-03
-.554E+02 0.201E+02 0.425E+02 0.607E+02 -.283E+02 -.541E+02 -.529E+01 0.913E+01 0.108E+02 0.245E-03 0.562E-03 -.271E-03
-.391E+02 -.582E+02 0.916E+02 0.505E+02 0.756E+02 -.105E+03 -.122E+02 -.165E+02 0.140E+02 0.507E-03 0.573E-03 -.410E-03
0.240E+01 0.513E+02 -.734E+02 -.842E+01 -.619E+02 0.883E+02 0.612E+01 0.113E+02 -.145E+02 0.570E-04 -.195E-03 -.321E-03
0.291E+02 -.364E+02 0.673E+02 -.415E+02 0.453E+02 -.783E+02 0.133E+02 -.876E+01 0.103E+02 0.164E-03 -.220E-03 -.226E-03
0.285E+02 0.411E+02 -.649E+02 -.414E+02 -.530E+02 0.787E+02 0.138E+02 0.123E+02 -.133E+02 0.422E-03 -.323E-03 0.923E-04
-.893E+02 -.414E+02 -.735E+02 0.104E+03 0.485E+02 0.855E+02 -.153E+02 -.725E+01 -.121E+02 0.306E-03 0.331E-03 0.302E-03
-.367E+02 -.197E+02 0.729E+02 0.470E+02 0.200E+02 -.879E+02 -.118E+02 -.658E+00 0.139E+02 -.675E-03 0.574E-04 -.265E-03
-.686E+01 -.532E+02 -.882E+02 0.724E+01 0.627E+02 0.102E+03 -.769E+00 -.103E+02 -.131E+02 -.273E-03 0.503E-03 0.669E-03
-.422E+02 -.114E+02 0.454E+02 0.518E+02 0.233E+02 -.551E+02 -.988E+01 -.129E+02 0.928E+01 -.773E-04 0.111E-02 0.330E-03
-.217E+02 0.102E+03 -.746E+02 0.256E+02 -.116E+03 0.894E+02 -.385E+01 0.145E+02 -.146E+02 0.101E-02 -.411E-03 0.813E-03
0.178E+02 0.274E+02 0.592E+02 -.279E+02 -.234E+02 -.708E+02 0.116E+02 -.396E+01 0.104E+02 0.875E-03 0.179E-03 -.123E-03
0.145E+02 -.358E+01 -.810E+02 -.257E+02 0.124E+02 0.974E+02 0.110E+02 -.839E+01 -.169E+02 -.105E-02 0.213E-03 -.520E-03
-.451E+02 -.461E+01 -.401E+02 0.575E+02 -.151E+01 0.573E+02 -.137E+02 0.656E+01 -.172E+02 0.184E-03 0.513E-03 0.102E-02
-.241E+02 -.440E+02 0.104E+03 0.325E+02 0.482E+02 -.115E+03 -.848E+01 -.428E+01 0.102E+02 0.410E-03 0.110E-02 0.459E-03
-.526E+01 -.149E+02 -.646E+02 0.462E+01 0.253E+02 0.792E+02 0.591E+00 -.116E+02 -.139E+02 0.176E-04 -.603E-03 -.299E-03
-.421E+02 0.568E+02 0.755E+02 0.498E+02 -.670E+02 -.869E+02 -.791E+01 0.998E+01 0.110E+02 0.892E-03 -.650E-03 0.106E-02
0.246E+02 -.303E+02 0.734E+02 -.335E+02 0.406E+02 -.899E+02 0.931E+01 -.106E+02 0.165E+02 -.281E-03 0.903E-03 0.300E-03
0.177E+02 0.394E+02 -.634E+02 -.273E+02 -.506E+02 0.795E+02 0.992E+01 0.117E+02 -.158E+02 -.179E-03 0.136E-03 0.895E-03
0.192E+02 -.404E+02 0.715E+02 -.308E+02 0.552E+02 -.797E+02 0.129E+02 -.151E+02 0.697E+01 0.936E-03 0.641E-03 0.518E-05
0.386E+02 0.496E+02 -.399E+02 -.517E+02 -.587E+02 0.494E+02 0.127E+02 0.900E+01 -.949E+01 -.113E-02 0.520E-03 -.125E-03
-.538E+02 0.380E+01 -.818E+02 0.674E+02 0.342E+01 0.967E+02 -.145E+02 -.728E+01 -.143E+02 -.234E-03 0.829E-04 -.440E-05
-.542E+02 0.443E+02 0.811E+02 0.712E+02 -.497E+02 -.983E+02 -.173E+02 0.517E+01 0.170E+02 -.282E-03 0.121E-03 0.356E-03
0.373E+02 -.537E+01 -.588E+02 -.493E+02 0.202E+02 0.683E+02 0.123E+02 -.147E+02 -.957E+01 -.175E-03 0.472E-03 -.969E-03
-.300E+02 0.573E+02 0.537E+02 0.365E+02 -.682E+02 -.659E+02 -.641E+01 0.106E+02 0.119E+02 0.699E-03 -.534E-03 0.454E-03
0.187E+02 -.299E+02 0.777E+02 -.257E+02 0.425E+02 -.948E+02 0.741E+01 -.129E+02 0.168E+02 -.553E-03 0.428E-03 -.263E-03
0.459E+02 0.110E+01 -.104E+03 -.576E+02 -.874E+01 0.118E+03 0.121E+02 0.845E+01 -.136E+02 0.679E-03 0.131E-02 -.175E-03
0.246E+02 -.444E+02 0.516E+02 -.374E+02 0.607E+02 -.625E+02 0.139E+02 -.165E+02 0.101E+02 0.560E-03 0.137E-02 0.390E-04
0.290E+02 0.550E+02 -.749E+02 -.410E+02 -.666E+02 0.836E+02 0.120E+02 0.114E+02 -.820E+01 -.227E-03 0.358E-03 -.905E-03
-.410E+02 -.247E+02 -.742E+02 0.528E+02 0.356E+02 0.858E+02 -.124E+02 -.110E+02 -.108E+02 0.785E-03 -.358E-03 -.825E-03
-.384E+02 0.513E+02 0.581E+02 0.521E+02 -.590E+02 -.702E+02 -.145E+02 0.766E+01 0.114E+02 -.134E-03 -.949E-03 -.415E-03
-.552E+02 -.386E+02 -.380E+02 0.651E+02 0.505E+02 0.514E+02 -.101E+02 -.119E+02 -.134E+02 0.440E-03 0.546E-03 -.816E-03
-.341E+02 0.299E+02 0.731E+02 0.415E+02 -.387E+02 -.865E+02 -.760E+01 0.822E+01 0.133E+02 0.513E-03 -.702E-03 0.622E-03
0.112E+02 -.223E+02 0.885E+02 -.182E+02 0.314E+02 -.105E+03 0.686E+01 -.944E+01 0.160E+02 -.207E-03 -.252E-03 0.553E-04
0.284E+02 -.122E+02 -.794E+02 -.376E+02 0.626E+01 0.964E+02 0.906E+01 0.666E+01 -.169E+02 -.774E-04 -.239E-03 0.380E-03
0.343E+02 -.504E+02 0.585E+02 -.477E+02 0.615E+02 -.680E+02 0.135E+02 -.113E+02 0.931E+01 -.576E-03 0.969E-04 -.657E-03
0.146E+02 0.306E+02 -.565E+02 -.269E+02 -.410E+02 0.661E+02 0.131E+02 0.104E+02 -.872E+01 -.893E-03 -.556E-03 -.374E-03
-.577E+02 -.427E+02 -.723E+02 0.734E+02 0.512E+02 0.858E+02 -.156E+02 -.864E+01 -.133E+02 0.483E-03 -.143E-03 0.139E-03
-.239E+02 0.325E+02 0.756E+02 0.358E+02 -.431E+02 -.887E+02 -.133E+02 0.105E+02 0.120E+02 -.883E-03 -.530E-03 0.307E-04
-.188E+02 -.503E+02 -.899E+02 0.254E+02 0.628E+02 0.105E+03 -.701E+01 -.126E+02 -.151E+02 0.307E-03 0.440E-03 -.214E-03
-.261E+02 0.462E+02 0.408E+02 0.388E+02 -.600E+02 -.549E+02 -.131E+02 0.129E+02 0.147E+02 0.172E-02 -.258E-02 0.155E-02
0.199E+01 -.651E+02 0.689E+02 -.364E+01 0.754E+02 -.846E+02 0.181E+01 -.108E+02 0.149E+02 -.550E-03 -.660E-03 -.592E-03
-.122E+02 -.124E+01 -.476E+02 0.194E+02 -.985E+01 0.538E+02 -.789E+01 0.965E+01 -.617E+01 0.722E-03 -.118E-02 -.197E-02
0.464E+02 -.105E+03 0.597E+02 -.574E+02 0.122E+03 -.712E+02 0.117E+02 -.175E+02 0.108E+02 0.183E-02 0.520E-03 -.121E-03
0.188E+02 0.930E+01 -.875E+02 -.289E+02 -.185E+02 0.989E+02 0.119E+02 0.914E+01 -.999E+01 -.207E-03 -.988E-03 0.810E-03
-.761E+02 0.478E+02 0.500E+02 0.904E+02 -.598E+02 -.580E+02 -.146E+02 0.122E+02 0.785E+01 0.188E-03 0.360E-03 0.153E-03
0.115E+02 -.233E+02 0.224E+02 -.128E+02 0.268E+02 -.217E+02 0.463E+00 -.140E+01 -.142E+01 0.134E-03 -.294E-03 0.325E-03
0.259E+01 -.251E+02 0.165E+02 0.827E+00 0.270E+02 -.163E+02 -.124E+01 -.129E+01 -.581E+00 -.642E-04 -.822E-03 0.849E-03
0.212E+02 0.211E+02 -.176E+02 -.226E+02 -.245E+02 0.169E+02 0.854E+00 0.190E+01 0.148E+01 -.497E-04 0.285E-03 0.197E-04
0.692E+01 0.103E+02 -.299E+02 -.716E+01 -.164E+02 0.316E+02 0.131E+01 0.192E+01 0.173E+01 0.365E-04 -.424E-03 0.814E-03
0.134E+02 0.839E+01 -.297E+02 -.137E+02 -.133E+02 0.313E+02 0.704E+00 0.358E+01 0.240E+00 0.479E-03 0.880E-03 -.346E-03
-.811E+01 -.179E+02 0.284E+02 0.131E+02 0.193E+02 -.289E+02 -.761E+00 -.796E+00 -.217E+01 0.159E-03 -.401E-03 -.128E-03
-.717E+01 -.509E+01 -.267E+02 0.815E+01 0.984E+01 0.282E+02 -.168E+01 -.270E+01 0.405E+00 -.389E-03 0.254E-03 0.224E-03
-.557E+01 -.173E+02 0.171E+02 0.840E+01 0.197E+02 -.161E+02 -.166E+01 -.160E+01 -.462E+00 -.128E-03 -.139E-03 0.808E-04
-.540E+01 0.606E+01 -.214E+02 0.571E+01 -.101E+02 0.224E+02 0.164E+01 0.418E+01 -.412E+00 0.121E-02 -.770E-03 0.289E-03
0.221E+01 0.338E+02 -.396E+01 -.245E+01 -.406E+02 0.712E+01 -.202E+00 0.554E+01 -.248E+01 -.486E-05 -.104E-03 0.185E-03
0.438E+02 -.377E+01 -.518E+01 -.506E+02 0.375E+01 0.807E+01 0.553E+01 0.513E+00 -.231E+01 0.284E-03 -.637E-04 0.273E-04
0.398E+01 -.397E+02 0.447E+01 -.415E+01 0.461E+02 -.700E+01 -.242E+00 -.552E+01 0.199E+01 -.326E-04 0.232E-04 -.160E-04
0.119E+02 -.430E+02 0.108E+02 -.136E+02 0.537E+02 -.165E+02 0.752E+00 -.650E+01 0.330E+01 -.988E-05 -.193E-03 0.175E-03
0.202E+02 -.387E+02 0.135E+02 -.220E+02 0.456E+02 -.177E+02 0.117E+01 -.526E+01 0.300E+01 0.170E-03 0.241E-03 -.110E-03
0.441E+02 -.590E+01 -.646E+01 -.542E+02 0.611E+01 0.113E+02 0.647E+01 0.168E+00 -.298E+01 -.160E-03 -.899E-04 0.134E-03
-.104E+02 0.422E+02 0.127E+02 0.116E+02 -.502E+02 -.170E+02 -.455E+00 0.571E+01 0.299E+01 -.112E-03 0.562E-04 0.930E-04
0.414E+02 0.344E+01 -.101E+01 -.469E+02 -.405E+01 0.300E+01 0.516E+01 0.105E+01 -.167E+01 -.353E-03 -.844E-04 0.152E-03
0.125E+02 -.380E+02 0.135E+02 -.135E+02 0.437E+02 -.166E+02 0.700E+00 -.497E+01 0.259E+01 0.118E-03 0.559E-05 -.493E-04
-.134E+02 0.815E+00 0.330E+02 0.167E+02 -.119E+01 -.375E+02 -.343E+01 0.822E+00 0.418E+01 -.421E-05 -.243E-04 -.660E-04
0.772E+01 0.119E+02 0.305E+02 -.787E+01 -.151E+02 -.348E+02 0.555E+00 0.365E+01 0.396E+01 0.627E-04 0.427E-04 0.550E-03
-.100E+02 -.128E+00 -.337E+02 0.133E+02 0.378E+00 0.382E+02 -.345E+01 -.694E+00 -.417E+01 -.280E-04 0.156E-04 -.399E-04
-.152E+02 -.132E+02 -.296E+02 0.176E+02 0.142E+02 0.326E+02 -.338E+01 -.159E+01 -.322E+01 -.571E-04 -.997E-04 0.188E-03
-.147E+02 -.167E+02 -.285E+02 0.176E+02 0.184E+02 0.316E+02 -.352E+01 -.218E+01 -.305E+01 -.545E-04 0.146E-03 -.200E-03
0.624E+01 0.114E+02 0.325E+02 -.666E+01 -.138E+02 -.361E+02 0.849E+00 0.315E+01 0.384E+01 0.946E-04 0.390E-04 0.134E-03
0.164E+02 0.115E+02 -.300E+02 -.194E+02 -.127E+02 0.335E+02 0.370E+01 0.168E+01 -.323E+01 0.712E-04 0.789E-04 -.842E-04
0.369E+00 0.129E+02 0.376E+02 0.169E+00 -.164E+02 -.428E+02 -.504E-01 0.352E+01 0.445E+01 0.296E-04 -.203E-03 -.204E-03
-.141E+02 -.137E+02 -.253E+02 0.159E+02 0.147E+02 0.276E+02 -.330E+01 -.178E+01 -.277E+01 0.216E-03 -.135E-03 -.257E-04
-----------------------------------------------------------------------------------------------
0.124E+02 0.105E+02 -.755E+01 0.508E-12 0.236E-12 -.558E-12 -.124E+02 -.105E+02 0.745E+01 0.404E-02 0.547E-03 0.380E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54092 1.43539 0.23353 0.407679 -1.582500 -0.685901
4.20718 0.92694 5.46984 -1.112145 0.518296 0.552552
1.02116 4.06543 1.84398 0.165741 -0.616074 0.498299
3.43713 3.34807 3.58901 0.730860 0.145669 0.538495
1.78205 1.40147 7.50783 0.292733 -0.454418 -0.725885
4.03521 0.74924 13.11588 -1.291420 0.152303 -0.655206
0.89127 3.98948 9.25422 0.145211 -0.332325 0.344635
3.31335 3.33065 11.09013 0.249992 -0.390057 0.595610
1.79795 6.53500 -0.03799 -1.069496 -0.967645 -0.120309
4.13516 5.87967 5.32881 0.214937 0.372682 0.030615
0.85430 8.85239 1.81966 1.244340 0.475788 -0.148070
3.34341 8.27449 3.44951 2.557036 0.751820 1.208242
1.52850 6.46402 7.32831 -1.058300 -0.773274 0.146475
4.16461 5.91869 12.74217 0.496074 -0.839268 -0.567096
0.76748 8.80665 9.10351 0.497215 0.149109 0.156123
3.27233 8.22811 10.85626 0.766270 0.802428 1.119853
1.44718 11.36067 0.01585 0.119318 -1.697677 -0.035789
4.10445 10.70180 5.39502 -0.313507 1.258815 -0.592500
0.64714 13.70006 1.98756 0.790933 -0.057360 -0.439933
3.29031 13.12030 3.64969 0.070489 0.203219 -1.370709
1.52243 11.26719 7.38767 -0.660415 -0.341504 -0.718514
4.03840 10.62961 12.76576 -0.010002 1.298104 -0.784550
1.02751 13.68684 9.29536 -0.568069 0.486771 1.629255
3.51842 12.99637 11.05938 0.225457 3.364651 -1.955052
6.56901 1.50929 0.22663 -0.937834 -0.543706 -0.309802
8.99258 0.91608 5.55757 -0.327143 0.394975 0.533215
5.90029 4.12751 1.79126 1.020072 -0.867366 0.643163
8.31609 3.39601 3.70846 -0.320439 0.511586 0.004598
6.61369 1.60460 7.41934 -0.474747 -1.036158 -0.281482
8.89921 0.73432 13.02601 -0.604836 0.089827 -0.162222
5.82331 4.06500 9.21425 -0.019328 -0.409894 0.290260
8.20166 3.41331 11.13814 0.190845 0.297838 0.150868
6.56204 6.59944 14.54149 0.007273 -1.347850 -1.258272
9.03459 5.88055 5.50881 -0.072967 -0.153797 -1.279209
5.79571 8.97576 1.68735 0.102611 -0.476090 -1.254756
8.29441 8.30068 3.67985 0.835995 0.538389 0.417333
6.47711 6.48060 7.24820 -0.541251 -0.455085 -0.630960
9.15962 5.88652 12.88626 -0.796404 -0.624274 0.093198
5.77394 8.90576 9.14087 1.340128 -0.547116 -0.685906
8.19970 8.20842 10.99982 0.288704 0.772971 -0.118526
6.44605 11.45037 -0.08374 -0.719287 -1.033449 0.876453
8.92973 10.74074 5.53497 -0.846081 0.811331 -0.303029
5.66683 13.80230 1.89626 -0.091131 0.068973 -0.164825
8.12989 13.15258 3.72873 0.774979 1.703503 -0.641488
6.50031 11.38520 7.35269 -1.041570 -1.056233 0.379805
8.82589 10.64663 12.81386 -0.446173 1.402887 -0.162330
5.81946 13.86265 9.18216 -0.537962 -0.466305 0.402354
8.31150 13.09659 10.96824 1.400113 2.000012 -0.514321
11.36384 1.51899 0.18555 0.833726 -2.462430 -1.297828
13.88512 0.72878 5.57590 -1.185950 0.313754 0.585120
10.87200 3.97123 1.92213 0.336070 -0.501363 -0.295132
13.30895 3.31166 3.74797 -0.157957 -0.179665 0.270361
11.47836 1.70022 7.40246 0.632497 -0.164189 0.170722
13.79451 0.85090 13.02646 -1.065569 0.411265 0.271488
10.66675 4.17485 9.29084 0.783362 -1.472152 0.453865
13.05226 3.58407 11.15217 0.431084 0.029881 0.491294
11.54972 6.50284 0.09742 -0.859132 -0.258286 -0.738896
13.77314 5.78729 5.62552 0.147989 0.075115 -0.283051
10.74890 8.93310 1.86876 0.802594 -0.436061 -0.128543
13.18061 8.23490 3.71719 -0.053452 0.344243 0.743821
11.30653 6.55792 7.38622 -0.374304 -0.486767 -0.148193
14.01033 6.00189 12.94306 -0.336748 -1.341335 -0.411667
10.62390 8.96859 9.18971 0.998726 -0.943781 -0.435772
13.11235 8.26690 10.95109 -0.107272 0.922678 0.553054
11.24583 11.36450 -0.01896 -1.197269 -0.481834 0.620805
13.79529 10.64418 5.53062 -0.588797 0.926228 0.051078
10.47000 13.74377 1.84681 -0.101572 -0.311984 -0.386675
12.86569 13.10292 3.77388 1.252626 0.912355 -0.333856
11.40011 11.32747 7.33088 -0.359522 0.482901 1.175378
13.82890 10.68499 12.76511 -0.076478 1.239041 -0.284692
10.73694 13.83004 9.08606 0.223652 -0.263873 0.136610
13.25164 13.14235 10.95849 0.451375 1.957097 0.086593
1.06800 0.47909 1.48206 -0.036731 -0.077515 0.433233
3.72542 1.83768 4.17693 0.297025 0.529763 -0.086938
1.40866 3.00703 0.65107 -0.347680 -0.485352 -0.388397
3.80244 4.35153 4.83048 0.038551 0.658746 0.716349
4.39442 3.74034 2.31319 0.282164 0.203041 -0.597801
1.89372 3.54369 3.12886 0.575120 0.140325 0.378825
3.35129 1.41836 6.83964 -0.902278 -0.325937 0.094095
1.60461 0.41648 8.82337 0.215863 -0.266710 0.203171
1.31983 2.89754 8.06317 -0.218475 -0.526208 -0.268328
3.84601 4.33130 12.30100 0.060455 1.180892 0.701786
4.36840 3.50721 9.83523 1.145136 0.548373 -1.235994
1.83383 3.71722 10.56400 -0.518732 0.585058 -0.412518
3.08092 0.94462 -0.24544 -1.074447 0.160025 0.252696
0.58246 1.04417 13.67646 -0.393445 0.417243 -0.819053
1.55132 5.51174 1.26103 -0.152533 -0.271370 0.056220
3.87121 6.79048 3.96158 -0.129769 0.711520 -0.452922
1.13389 7.93371 0.48101 0.131519 -0.140970 0.100701
3.52209 9.32052 4.74202 0.499414 -0.732541 0.610694
4.22157 8.93484 2.21748 0.376614 -0.238580 -0.509701
1.85346 8.24930 2.98979 -2.040658 -0.015841 -0.508325
0.59485 5.76069 6.15693 -0.050816 0.306119 -0.396376
1.32360 5.44931 8.63388 -0.019376 -0.060578 -0.069959
3.79972 6.78201 11.39731 -0.235241 0.215263 -0.389128
0.80796 7.87637 7.78197 0.025054 -0.503727 -0.099190
3.41909 9.22040 12.20208 0.380417 -0.108782 0.128985
4.24850 8.82214 9.67855 -0.002986 -0.021300 -0.350603
1.76503 8.23297 10.27500 0.175958 -0.280302 0.351031
3.30189 6.52831 14.00292 -0.920552 -0.180363 1.087170
0.84715 5.99689 13.46693 -0.972858 0.175266 -0.702983
1.39785 10.32606 1.31946 -0.558329 -0.493023 0.226090
3.92767 11.65987 4.02796 -0.230731 0.427562 0.045416
0.84497 12.71831 0.66575 -0.592564 0.774268 0.049165
3.79128 14.13649 4.83922 0.143940 1.237171 1.598863
4.09150 13.68351 2.32996 0.411724 -0.193307 -0.476161
1.65157 13.11730 3.16280 1.951726 0.253709 1.170040
0.60385 10.65055 6.10002 0.109990 0.673069 0.243951
1.40517 10.21941 8.61411 0.005464 -0.495070 0.409911
4.04695 11.53814 11.31379 0.337485 -1.790329 0.994174
0.94411 12.60465 8.12839 0.017080 -0.144737 -1.361197
4.09730 13.97322 12.29554 -0.331401 0.093842 1.172843
4.27020 13.69175 9.69206 0.149748 -0.500199 0.552915
1.90966 13.08594 10.56266 1.306158 0.159998 0.718009
0.61581 10.60052 13.48916 -0.813229 0.388414 -0.318704
5.98338 0.62384 1.47519 0.331387 -0.308981 0.375953
8.37372 1.86038 4.34531 0.361121 0.926515 -0.570433
6.56374 3.08303 0.72266 -0.012889 -1.424918 -0.863009
8.81759 4.34254 4.93407 -0.035932 0.997254 0.964773
9.31511 3.65638 2.43074 1.119353 0.317429 -0.912900
6.82496 3.93107 3.17091 0.593072 -0.226595 0.067624
8.12979 1.18201 6.94871 -0.413415 0.352996 0.184737
5.73716 1.20176 6.05061 -0.686500 -0.110283 -0.550409
6.07558 0.65770 8.66508 0.407686 -0.147602 0.008446
6.46841 3.12929 8.00102 -0.328536 -0.614627 -0.279501
8.79474 4.32651 12.40243 0.023372 0.728049 0.186253
9.25404 3.56691 9.87065 0.228890 0.181257 -0.579074
6.80012 4.02473 10.52112 0.064814 0.219574 0.041499
7.99360 0.90042 -0.31667 -0.749542 0.191183 0.535315
5.46095 1.27929 13.72702 0.294859 -0.121607 -0.590513
6.04013 5.54146 0.98830 0.239923 0.154224 0.678625
8.84471 6.86072 4.20303 0.095232 -0.370129 0.159922
6.03670 8.06057 0.25750 0.050438 0.587407 0.685051
8.40425 9.28409 5.01994 0.239592 0.079059 0.070971
9.24938 8.97139 2.49094 -0.201957 -0.413984 0.053954
8.06395 6.32844 6.73800 -1.379654 0.085220 1.301379
5.71871 6.00304 5.84096 -0.423895 0.189575 0.004678
5.85079 5.55766 8.48116 0.343600 -0.666323 0.346274
8.79247 6.80380 11.56639 0.107552 -0.085295 -0.509396
6.00443 7.97837 7.77499 0.501830 -0.374657 -0.246232
8.28946 9.18211 12.31512 0.246067 0.837202 0.611520
9.12360 8.85399 9.80126 0.373252 0.063201 -0.251219
6.69838 8.24641 10.33523 0.374662 -0.062523 0.486020
8.18428 6.44864 14.09436 -1.659385 -0.006547 1.003016
5.75926 6.10489 13.16861 -0.852851 0.089954 -0.054586
6.31657 10.46554 1.24417 -0.316688 -0.483299 0.346992
8.63832 11.69139 4.18392 -0.003998 -0.621990 0.676138
5.94156 12.87985 0.55811 0.389607 -0.285817 -0.781509
8.66795 14.11317 4.99484 -0.074262 0.603291 0.195049
8.93183 13.69744 2.38970 0.289260 -0.243523 0.008349
6.57062 13.30100 3.16630 0.836206 -0.242657 1.087785
7.99392 11.34269 6.77156 1.017908 -0.169568 -0.236936
5.62146 10.74919 6.09334 -0.674374 -0.085032 -0.646221
6.28664 10.39432 8.66726 -0.322030 -0.312835 0.173296
8.67512 11.60573 11.41590 -0.069641 -1.613182 0.964861
6.02828 12.84774 7.91281 0.488671 -0.356953 -0.796633
8.90794 13.95438 12.28839 -0.375945 0.536897 0.417374
9.19670 13.60472 9.62791 0.086295 0.033286 0.349996
6.77147 13.40401 10.45031 0.719994 -0.090765 0.479022
7.93019 11.36359 14.02962 0.606386 -0.074490 -0.521658
5.56168 10.77134 13.43789 -0.998045 -0.357180 -0.733062
10.86024 0.52616 1.38258 0.100633 0.223368 0.540820
13.75095 1.81362 4.33142 -0.027214 0.973890 -0.868468
11.38599 3.04762 0.63114 -0.836479 0.914616 0.440388
13.38431 4.29321 5.05589 0.105066 0.703595 0.386562
14.20899 3.92212 2.49278 0.919915 0.066971 -0.688125
11.75135 3.36417 3.16616 0.929005 0.359377 0.503298
13.03487 1.43192 6.86197 -0.407367 -0.178403 -0.079798
10.53759 1.33559 6.10272 -1.496463 -0.341904 -1.120169
11.10723 0.64086 8.60599 -0.394287 -0.792683 0.601713
11.31000 3.22127 8.07783 -0.283522 -1.081581 -0.374544
13.62633 4.44107 12.46313 -0.010377 0.816485 0.239445
14.06664 3.87572 9.88232 1.498893 -0.045009 -1.224785
11.59892 4.13347 10.65130 -0.139077 0.457874 -0.498119
12.90375 1.01316 -0.29004 -1.318072 0.446490 -0.038213
10.35424 1.23404 13.62669 -0.131586 -0.108620 -0.753812
11.22337 5.51819 1.37987 -0.050319 -1.207927 0.646596
13.64382 6.80035 4.32574 -0.239733 -0.203310 -0.413417
10.94430 7.94910 0.56217 0.363863 -0.268375 0.006041
13.26810 9.19257 5.03376 0.355834 0.500251 0.411222
14.11143 8.87519 2.54662 1.300564 -0.294012 -1.268416
11.70657 8.33395 3.06839 -0.414624 -0.120747 0.022001
12.89078 6.34715 6.90607 -0.853312 -0.054884 0.589502
10.56048 6.07969 6.01913 -0.318527 -0.167194 -0.139246
10.68504 5.65373 8.63266 0.402194 0.153547 -0.086533
13.70125 6.90249 11.60074 0.014738 -0.354155 -0.252679
10.80836 8.05184 7.82750 0.434260 -0.277013 -0.259919
13.19206 9.27858 12.22788 0.385880 0.804331 0.843645
14.00378 8.91090 9.76121 1.116830 -0.229288 -0.823554
11.61329 8.30498 10.32420 -0.011242 -0.246475 0.506832
13.08780 6.52540 14.20542 -0.606123 -0.107824 0.790315
10.67301 5.99677 13.51948 -0.726923 -0.101996 -0.666234
11.22758 10.38810 1.31972 -0.231256 -0.053439 0.036785
13.48502 11.68166 4.27467 -0.187131 -0.559821 -0.034341
10.65191 12.80924 0.51719 -0.148231 -0.310186 -0.131812
13.08201 14.07524 5.07715 -0.082089 0.697786 0.081987
13.86733 13.68057 2.57782 0.043468 -0.219953 -0.199436
11.38134 13.15596 3.07677 0.808155 -0.116303 0.828400
12.92057 11.20087 6.80648 0.013253 -0.142647 0.188061
10.47154 10.79060 6.11645 -1.385175 -0.110418 -1.148045
11.14638 10.42406 8.68362 -0.385441 -0.062365 0.365801
13.82543 11.68300 11.36419 -0.392805 -0.861259 0.633094
11.01644 12.85395 7.81066 0.152774 -0.499106 -0.805620
13.68018 14.12349 12.28816 -0.711030 -1.439464 0.009671
14.19867 13.85688 9.82896 0.649933 -0.195483 -0.682052
11.68438 13.28088 10.31596 1.869983 -0.034958 1.431659
10.32702 10.66979 13.48500 -0.300745 0.178924 -0.161609
0.90625 0.33945 6.17210 -0.830929 2.183367 -0.746698
3.02634 1.59167 11.75430 2.177730 0.627118 -0.396458
3.24461 6.81237 6.69081 -0.564475 -1.462583 0.721770
3.14847 11.68808 6.63950 1.072236 -4.249331 3.459922
3.07757 11.68677 13.95021 0.407795 -1.342136 1.895423
7.85091 1.66347 11.76879 4.264884 0.512015 -2.717771
6.66395 7.98288 2.94511 -0.698694 2.043220 1.854269
12.83489 1.79071 11.64971 1.162111 0.811408 0.599370
12.86210 11.66510 14.01930 1.946604 0.118138 0.533219
0.93115 14.10620 6.61771 -0.434606 -1.210003 0.681828
2.05426 1.52471 12.17854 -1.223864 0.495342 0.576465
3.27156 7.81404 6.31161 -0.415341 0.934761 -0.546453
3.02035 12.54841 6.17484 -1.034982 4.258321 -2.417406
2.85317 12.55182 13.40926 -0.710218 1.634783 -1.230829
6.94769 1.65558 12.20298 -3.644595 0.377133 1.838301
6.76233 7.08594 2.44523 0.707035 -2.309682 -1.296731
11.81804 1.59662 12.00007 -0.313375 0.447915 0.321333
12.69291 12.59504 13.49538 -0.316632 0.669000 -0.511192
1.59182 0.19965 5.33129 -0.152745 0.441800 -0.352066
2.93657 0.85088 10.94728 0.409322 0.451926 -0.332245
3.93762 6.92340 7.53307 -0.146036 -0.443944 0.287401
3.92599 12.02133 7.39319 -0.971372 -0.561867 -0.140070
3.85015 12.13392 14.62630 -0.654403 -0.498131 0.051884
7.68688 0.96255 10.90675 0.426566 0.743190 0.236062
5.86754 7.66076 3.65404 0.704412 0.461409 0.249805
12.86300 1.12504 10.79601 0.487123 0.038778 -0.691978
13.68208 12.07002 0.00004 -1.479091 -0.785149 -0.416331
-----------------------------------------------------------------------------------
total drift: 0.071764 -0.001560 -0.095782
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1758.9696398629 eV
energy without entropy= -1758.9949788726 energy(sigma->0) = -1758.97808620
d Force = 0.4034194E+01[-0.840E-01, 0.815E+01] d Energy = 0.3784617E+01 0.250E+00
d Force = 0.1749030E+03[ 0.161E+03, 0.188E+03] d Ewald = 0.1746579E+03 0.245E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2389586E+00 (-0.2729556E+03)
number of electron 1151.9999985 magnetization
augmentation part 78.6926942 magnetization
free energy = -0.175920859917E+04 energy without entropy= -0.175924680794E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.5524793E+01 (-0.7214849E+01)
number of electron 1151.9999986 magnetization
augmentation part 79.1848947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
0.8591
free energy = -0.176473339257E+04 energy without entropy= -0.176480515796E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.8972952E+00 (-0.2357730E+00)
number of electron 1151.9999985 magnetization
augmentation part 78.8329535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
1.2090 1.2090
free energy = -0.176383609740E+04 energy without entropy= -0.176397364156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.3662797E+00 (-0.1787959E+00)
number of electron 1151.9999984 magnetization
augmentation part 78.7488582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
1.8138 1.1117 0.7722
free energy = -0.176346981774E+04 energy without entropy= -0.176363038050E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.5934160E-01 (-0.5168191E-01)
number of electron 1151.9999984 magnetization
augmentation part 78.7216833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
1.9583 0.9688 0.9688 0.7661
free energy = -0.176341047614E+04 energy without entropy= -0.176361368708E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1440616E-01 (-0.2008552E-01)
number of electron 1151.9999983 magnetization
augmentation part 78.7214357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
2.1561 1.0862 1.0862 0.7001 0.7001
free energy = -0.176339606998E+04 energy without entropy= -0.176361724728E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.6273529E-02 (-0.8857288E-02)
number of electron 1151.9999984 magnetization
augmentation part 78.7248858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.2610 1.0572 1.0572 0.8832 0.8832 0.4811
free energy = -0.176338979645E+04 energy without entropy= -0.176362049330E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.6304454E-02 (-0.3131363E-02)
number of electron 1151.9999984 magnetization
augmentation part 78.7251928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
2.4005 1.3209 1.3209 0.8511 0.8511 0.7533 0.4139
free energy = -0.176338349199E+04 energy without entropy= -0.176361692259E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.4177710E-02 (-0.1320226E-02)
number of electron 1151.9999984 magnetization
augmentation part 78.7260206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1451
2.5164 1.6456 1.2738 0.9057 0.9057 0.7552 0.7552 0.4027
free energy = -0.176337931428E+04 energy without entropy= -0.176361646212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1061830E-02 (-0.6965283E-03)
number of electron 1151.9999984 magnetization
augmentation part 78.7297753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1144
2.5708 1.5229 1.5229 0.9480 0.9480 0.8021 0.8021 0.5170 0.3958
free energy = -0.176337825245E+04 energy without entropy= -0.176361809807E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.4523119E-03 (-0.2280257E-03)
number of electron 1151.9999984 magnetization
augmentation part 78.7287409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
2.6069 1.5812 1.5565 1.0215 1.0215 0.8065 0.8065 0.5805 0.5805 0.4020
free energy = -0.176337780014E+04 energy without entropy= -0.176361822616E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2779492E-03 (-0.5536593E-04)
number of electron 1151.9999984 magnetization
augmentation part 78.7286855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
2.5133 2.5133 1.6048 1.2350 0.9774 0.9774 0.8810 0.7136 0.7136 0.5015
0.3992
free energy = -0.176337752219E+04 energy without entropy= -0.176361922059E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2527772E-03 (-0.3841783E-04)
number of electron 1151.9999984 magnetization
augmentation part 78.7289230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
3.0690 2.3612 1.3883 1.3883 1.0272 1.0272 0.7942 0.7942 0.7596 0.6166
0.4004 0.5092
free energy = -0.176337726942E+04 energy without entropy= -0.176362048481E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.9114172E-04 (-0.4453199E-04)
number of electron 1151.9999984 magnetization
augmentation part 78.7284937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
3.1307 2.4589 1.4876 1.4876 1.0372 1.0372 0.8328 0.8328 0.7102 0.7102
0.5769 0.4004 0.4668
free energy = -0.176337717827E+04 energy without entropy= -0.176362137742E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.4726627E-04 (-0.1216253E-04)
number of electron 1151.9999984 magnetization
augmentation part 78.7286462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
3.4764 2.5427 1.6089 1.6089 1.0531 1.0531 0.7711 0.7711 0.7578 0.7578
0.7879 0.5811 0.4007 0.4668
free energy = -0.176337713101E+04 energy without entropy= -0.176362201709E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.5382390E-04 (-0.2773939E-05)
number of electron 1151.9999984 magnetization
augmentation part 78.7286400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
4.2515 2.4594 2.4594 1.7818 1.1200 1.0024 1.0024 0.9699 0.8138 0.8138
0.6831 0.6831 0.6177 0.4004 0.4702
free energy = -0.176337707718E+04 energy without entropy= -0.176362278474E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5268794E-04 (-0.5181262E-05)
number of electron 1151.9999984 magnetization
augmentation part 78.7285227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
5.0518 2.7559 2.3964 1.5570 1.5570 0.9540 0.9540 0.9041 0.9041 0.7907
0.7907 0.7137 0.7137 0.6013 0.4005 0.4676
free energy = -0.176337702450E+04 energy without entropy= -0.176362395463E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1813372E-05 (-0.1639564E-04)
number of electron 1151.9999984 magnetization
augmentation part 78.7283868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
5.3829 2.7772 2.4238 1.5764 1.5764 0.9772 0.9772 0.9272 0.9272 0.7963
0.7963 0.7039 0.7039 0.5885 0.4665 0.4005 0.3555
free energy = -0.176337702631E+04 energy without entropy= -0.176362445980E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3774039E-06 (-0.2925770E-05)
number of electron 1151.9999984 magnetization
augmentation part 78.7283868 magnetization
free energy = -0.176337702669E+04 energy without entropy= -0.176362453084E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.0107 2 -88.0551 3 -87.5703 4 -87.9842 5 -87.6042
6 -87.6031 7 -87.7623 8 -87.7918 9 -87.6013 10 -87.4458
11 -87.2311 12 -87.7927 13 -87.1379 14 -88.0506 15 -87.2788
16 -87.5646 17 -87.3220 18 -87.4933 19 -87.9357 20 -88.1682
21 -87.3179 22 -87.2133 23 -88.1320 24 -88.1207 25 -87.8091
26 -87.9923 27 -87.7935 28 -87.9015 29 -88.1046 30 -87.4778
31 -87.7976 32 -87.6327 33 -87.7389 34 -87.5155 35 -87.4096
36 -87.0515 37 -87.7331 38 -88.2077 39 -87.8711 40 -87.6526
41 -87.8400 42 -87.3850 43 -88.0800 44 -87.7402 45 -87.9687
46 -87.5537 47 -88.5160 48 -88.0399 49 -87.8668 50 -87.6401
51 -87.2574 52 -87.7503 53 -88.1903 54 -87.6349 55 -87.7610
56 -87.7402 57 -87.6871 58 -87.6506 59 -87.6114 60 -87.4551
61 -87.3593 62 -87.8559 63 -87.5568 64 -87.5975 65 -87.2574
66 -87.6230 67 -87.7933 68 -87.6567 69 -87.6265 70 -87.3332
71 -88.2042 72 -87.6419 73 -73.6272 74 -73.7062 75 -73.4468
76 -73.6546 77 -73.5991 78 -73.4410 79 -73.4046 80 -73.8337
81 -73.4917 82 -73.8811 83 -73.6745 84 -73.5045 85 -73.5058
86 -73.7495 87 -73.2943 88 -73.6132 89 -73.0127 90 -73.6400
91 -73.4310 92 -73.1875 93 -73.3763 94 -73.1640 95 -73.4606
96 -73.1737 97 -73.2505 98 -73.3895 99 -73.2707 100 -73.4991
101 -73.4526 102 -73.2094 103 -73.5027 104 -73.5562 105 -73.9144
106 -73.9736 107 -73.9090 108 -73.5180 109 -73.4037 110 -73.4401
111 -73.5188 112 -73.4467 113 -74.3904 114 -73.9745 115 -73.2418
116 -73.6763 117 -73.6183 118 -73.4608 119 -73.5434 120 -73.0585
121 -73.5795 122 -73.6307 123 -73.5779 124 -74.1662 125 -73.6583
126 -73.8365 127 -73.3683 128 -73.4564 129 -73.4499 130 -73.7067
131 -73.5758 132 -73.2548 133 -73.2940 134 -72.9937 135 -73.2706
136 -73.5206 137 -73.4708 138 -73.3045 139 -73.5587 140 -73.3545
141 -73.0729 142 -73.3231 143 -73.5978 144 -73.5339 145 -73.6144
146 -73.6244 147 -73.1682 148 -73.8789 149 -73.4526 150 -73.6590
151 -73.5815 152 -73.4553 153 -73.4188 154 -73.7237 155 -73.3896
156 -74.0352 157 -73.4010 158 -73.9429 159 -73.9272 160 -73.4214
161 -73.2510 162 -73.4760 163 -73.4689 164 -73.1861 165 -73.4478
166 -73.3129 167 -72.9781 168 -73.7679 169 -73.6622 170 -73.9062
171 -73.6756 172 -73.7697 173 -73.5635 174 -73.6903 175 -73.7037
176 -73.5129 177 -73.1220 178 -73.3408 179 -73.2058 180 -73.2548
181 -73.1114 182 -73.2870 183 -73.3061 184 -73.2671 185 -73.1535
186 -73.5088 187 -73.0457 188 -73.2973 189 -73.2373 190 -73.4975
191 -73.4208 192 -73.7519 193 -73.3541 194 -73.1880 195 -73.4823
196 -73.3847 197 -73.6993 198 -73.6232 199 -73.4091 200 -73.1202
201 -73.3425 202 -73.2803 203 -73.7711 204 -73.3241 205 -73.6568
206 -73.5129 207 -73.1483 208 -51.2222 209 -51.3348 210 -51.0927
211 -51.1900 212 -51.0696 213 -51.2401 214 -50.9951 215 -51.3760
216 -50.6698 217 -34.8326 218 -34.9216 219 -34.7597 220 -34.8771
221 -34.9306 222 -34.9274 223 -34.7136 224 -34.9978 225 -37.3114
226 -35.1509 227 -35.2824 228 -34.9876 229 -35.2790 230 -34.9897
231 -35.3369 232 -35.1141 233 -35.0951 234 -34.5189
E-fermi : 0.3620 XC(G=0): -8.4878 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.3502 2.00000
2 -19.1169 2.00000
3 -18.9746 2.00000
4 -18.9223 2.00000
5 -18.8940 2.00000
6 -18.8353 2.00000
7 -18.8207 2.00000
8 -18.8003 2.00000
9 -18.7657 2.00000
10 -18.7487 2.00000
11 -18.7148 2.00000
12 -18.6754 2.00000
13 -18.6681 2.00000
14 -18.6468 2.00000
15 -18.6309 2.00000
16 -18.6171 2.00000
17 -18.5760 2.00000
18 -18.5705 2.00000
19 -18.5638 2.00000
20 -18.5442 2.00000
21 -18.5180 2.00000
22 -18.4868 2.00000
23 -18.4641 2.00000
24 -18.4238 2.00000
25 -18.4010 2.00000
26 -18.3936 2.00000
27 -18.3727 2.00000
28 -18.3284 2.00000
29 -18.3057 2.00000
30 -18.2928 2.00000
31 -18.2618 2.00000
32 -18.2205 2.00000
33 -18.2058 2.00000
34 -18.1906 2.00000
35 -18.1671 2.00000
36 -18.1131 2.00000
37 -18.0957 2.00000
38 -18.0673 2.00000
39 -18.0526 2.00000
40 -18.0347 2.00000
41 -18.0040 2.00000
42 -17.9779 2.00000
43 -17.9380 2.00000
44 -17.9104 2.00000
45 -17.8915 2.00000
46 -17.8509 2.00000
47 -17.8399 2.00000
48 -17.8190 2.00000
49 -17.7949 2.00000
50 -17.7675 2.00000
51 -17.7644 2.00000
52 -17.7477 2.00000
53 -17.7051 2.00000
54 -17.6782 2.00000
55 -17.6637 2.00000
56 -17.6524 2.00000
57 -17.6514 2.00000
58 -17.6387 2.00000
59 -17.5902 2.00000
60 -17.5836 2.00000
61 -17.5745 2.00000
62 -17.5681 2.00000
63 -17.5233 2.00000
64 -17.5204 2.00000
65 -17.4940 2.00000
66 -17.4526 2.00000
67 -17.4446 2.00000
68 -17.4125 2.00000
69 -17.4056 2.00000
70 -17.3868 2.00000
71 -17.3737 2.00000
72 -17.3678 2.00000
73 -17.3491 2.00000
74 -17.3076 2.00000
75 -17.2985 2.00000
76 -17.2792 2.00000
77 -17.2732 2.00000
78 -17.2616 2.00000
79 -17.2562 2.00000
80 -17.2480 2.00000
81 -17.2392 2.00000
82 -17.2088 2.00000
83 -17.2045 2.00000
84 -17.1918 2.00000
85 -17.1810 2.00000
86 -17.1767 2.00000
87 -17.1652 2.00000
88 -17.1592 2.00000
89 -17.1483 2.00000
90 -17.1426 2.00000
91 -17.1315 2.00000
92 -17.1300 2.00000
93 -17.1142 2.00000
94 -17.1060 2.00000
95 -17.1039 2.00000
96 -17.0965 2.00000
97 -17.0898 2.00000
98 -17.0825 2.00000
99 -17.0699 2.00000
100 -17.0607 2.00000
101 -17.0495 2.00000
102 -17.0343 2.00000
103 -17.0285 2.00000
104 -17.0122 2.00000
105 -17.0075 2.00000
106 -16.9979 2.00000
107 -16.9898 2.00000
108 -16.9836 2.00000
109 -16.9821 2.00000
110 -16.9764 2.00000
111 -16.9667 2.00000
112 -16.9590 2.00000
113 -16.9570 2.00000
114 -16.9482 2.00000
115 -16.9355 2.00000
116 -16.9311 2.00000
117 -16.9196 2.00000
118 -16.8810 2.00000
119 -16.8742 2.00000
120 -16.8690 2.00000
121 -16.8548 2.00000
122 -16.8411 2.00000
123 -16.8273 2.00000
124 -16.8160 2.00000
125 -16.8146 2.00000
126 -16.8028 2.00000
127 -16.7803 2.00000
128 -16.7535 2.00000
129 -16.7320 2.00000
130 -16.7175 2.00000
131 -16.6897 2.00000
132 -16.6779 2.00000
133 -16.6509 2.00000
134 -16.6398 2.00000
135 -16.5857 2.00000
136 -10.7269 2.00000
137 -10.5355 2.00000
138 -10.4952 2.00000
139 -10.4701 2.00000
140 -10.4135 2.00000
141 -10.3771 2.00000
142 -10.3515 2.00000
143 -10.2993 2.00000
144 -10.2644 2.00000
145 -9.0981 2.00000
146 -8.7398 2.00000
147 -8.6361 2.00000
148 -8.5878 2.00000
149 -8.5021 2.00000
150 -8.4790 2.00000
151 -8.3697 2.00000
152 -8.3370 2.00000
153 -8.2836 2.00000
154 -8.2496 2.00000
155 -8.2019 2.00000
156 -8.1583 2.00000
157 -8.1494 2.00000
158 -8.0975 2.00000
159 -8.0658 2.00000
160 -8.0229 2.00000
161 -8.0010 2.00000
162 -7.9816 2.00000
163 -7.8610 2.00000
164 -7.8551 2.00000
165 -7.8355 2.00000
166 -7.7464 2.00000
167 -7.6968 2.00000
168 -7.6772 2.00000
169 -7.6324 2.00000
170 -7.5967 2.00000
171 -7.5699 2.00000
172 -7.5564 2.00000
173 -7.5096 2.00000
174 -7.4401 2.00000
175 -7.3921 2.00000
176 -7.2046 2.00000
177 -7.1333 2.00000
178 -7.1213 2.00000
179 -7.0785 2.00000
180 -7.0603 2.00000
181 -7.0036 2.00000
182 -6.9399 2.00000
183 -6.8991 2.00000
184 -6.8911 2.00000
185 -6.8176 2.00000
186 -6.5699 2.00000
187 -6.5289 2.00000
188 -6.5040 2.00000
189 -6.4413 2.00000
190 -6.4024 2.00000
191 -6.3852 2.00000
192 -6.3728 2.00000
193 -6.3476 2.00000
194 -6.3328 2.00000
195 -6.3112 2.00000
196 -6.2627 2.00000
197 -6.2141 2.00000
198 -6.1910 2.00000
199 -6.1538 2.00000
200 -6.1125 2.00000
201 -6.0898 2.00000
202 -6.0375 2.00000
203 -5.9681 2.00000
204 -5.9662 2.00000
205 -5.9421 2.00000
206 -5.8868 2.00000
207 -5.8770 2.00000
208 -5.8450 2.00000
209 -5.8157 2.00000
210 -5.7606 2.00000
211 -5.7404 2.00000
212 -5.7132 2.00000
213 -5.6095 2.00000
214 -5.6034 2.00000
215 -5.5543 2.00000
216 -5.5517 2.00000
217 -5.4552 2.00000
218 -5.4447 2.00000
219 -5.3793 2.00000
220 -5.3648 2.00000
221 -5.3260 2.00000
222 -5.3081 2.00000
223 -5.2997 2.00000
224 -5.2687 2.00000
225 -5.2384 2.00000
226 -5.2236 2.00000
227 -5.2084 2.00000
228 -5.1981 2.00000
229 -5.1757 2.00000
230 -5.1653 2.00000
231 -5.1631 2.00000
232 -5.1409 2.00000
233 -5.1340 2.00000
234 -5.1123 2.00000
235 -5.1066 2.00000
236 -5.1053 2.00000
237 -5.0884 2.00000
238 -5.0687 2.00000
239 -5.0488 2.00000
240 -5.0459 2.00000
241 -5.0277 2.00000
242 -5.0135 2.00000
243 -4.9993 2.00000
244 -4.9892 2.00000
245 -4.9812 2.00000
246 -4.9734 2.00000
247 -4.9698 2.00000
248 -4.9588 2.00000
249 -4.9545 2.00000
250 -4.9420 2.00000
251 -4.9307 2.00000
252 -4.9194 2.00000
253 -4.9119 2.00000
254 -4.8985 2.00000
255 -4.8928 2.00000
256 -4.8728 2.00000
257 -4.8635 2.00000
258 -4.8505 2.00000
259 -4.8415 2.00000
260 -4.8318 2.00000
261 -4.8155 2.00000
262 -4.8045 2.00000
263 -4.7965 2.00000
264 -4.7771 2.00000
265 -4.7550 2.00000
266 -4.7466 2.00000
267 -4.7342 2.00000
268 -4.7245 2.00000
269 -4.7085 2.00000
270 -4.7032 2.00000
271 -4.6922 2.00000
272 -4.6790 2.00000
273 -4.6643 2.00000
274 -4.6512 2.00000
275 -4.6464 2.00000
276 -4.6295 2.00000
277 -4.5902 2.00000
278 -4.5433 2.00000
279 -4.5243 2.00000
280 -3.7331 2.00000
281 -3.6793 2.00000
282 -3.6371 2.00000
283 -3.5970 2.00000
284 -3.5610 2.00000
285 -3.5520 2.00000
286 -3.5186 2.00000
287 -3.4750 2.00000
288 -3.4397 2.00000
289 -3.4222 2.00000
290 -3.3740 2.00000
291 -3.3569 2.00000
292 -3.3510 2.00000
293 -3.3348 2.00000
294 -3.3262 2.00000
295 -3.2580 2.00000
296 -3.2186 2.00000
297 -3.1623 2.00000
298 -3.1393 2.00000
299 -3.0979 2.00000
300 -3.0616 2.00000
301 -3.0220 2.00000
302 -3.0123 2.00000
303 -2.9746 2.00000
304 -2.9596 2.00000
305 -2.9357 2.00000
306 -2.9255 2.00000
307 -2.9021 2.00000
308 -2.8930 2.00000
309 -2.8659 2.00000
310 -2.8411 2.00000
311 -2.8377 2.00000
312 -2.8227 2.00000
313 -2.8020 2.00000
314 -2.7966 2.00000
315 -2.7780 2.00000
316 -2.7653 2.00000
317 -2.7429 2.00000
318 -2.7278 2.00000
319 -2.7042 2.00000
320 -2.6989 2.00000
321 -2.6871 2.00000
322 -2.6768 2.00000
323 -2.6674 2.00000
324 -2.6500 2.00000
325 -2.6430 2.00000
326 -2.6185 2.00000
327 -2.6031 2.00000
328 -2.5800 2.00000
329 -2.5729 2.00000
330 -2.5662 2.00000
331 -2.5531 2.00000
332 -2.5349 2.00000
333 -2.5283 2.00000
334 -2.5157 2.00000
335 -2.4996 2.00000
336 -2.4868 2.00000
337 -2.4820 2.00000
338 -2.4629 2.00000
339 -2.4521 2.00000
340 -2.4371 2.00000
341 -2.4190 2.00000
342 -2.4034 2.00000
343 -2.3980 2.00000
344 -2.3870 2.00000
345 -2.3734 2.00000
346 -2.3687 2.00000
347 -2.3520 2.00000
348 -2.3416 2.00000
349 -2.3247 2.00000
350 -2.3138 2.00000
351 -2.3058 2.00000
352 -2.2961 2.00000
353 -2.2892 2.00000
354 -2.2772 2.00000
355 -2.2653 2.00000
356 -2.2551 2.00000
357 -2.2422 2.00000
358 -2.2395 2.00000
359 -2.2138 2.00000
360 -2.2032 2.00000
361 -2.1880 2.00000
362 -2.1803 2.00000
363 -2.1696 2.00000
364 -2.1577 2.00000
365 -2.1482 2.00000
366 -2.1342 2.00000
367 -2.1200 2.00000
368 -2.1169 2.00000
369 -2.0961 2.00000
370 -2.0930 2.00000
371 -2.0742 2.00000
372 -2.0565 2.00000
373 -2.0358 2.00000
374 -2.0202 2.00000
375 -2.0186 2.00000
376 -2.0035 2.00000
377 -1.9861 2.00000
378 -1.9763 2.00000
379 -1.9650 2.00000
380 -1.9535 2.00000
381 -1.9425 2.00000
382 -1.9394 2.00000
383 -1.9177 2.00000
384 -1.9123 2.00000
385 -1.8936 2.00000
386 -1.8842 2.00000
387 -1.8808 2.00000
388 -1.8757 2.00000
389 -1.8604 2.00000
390 -1.8544 2.00000
391 -1.8428 2.00000
392 -1.8381 2.00000
393 -1.8255 2.00000
394 -1.8173 2.00000
395 -1.8066 2.00000
396 -1.7927 2.00000
397 -1.7851 2.00000
398 -1.7744 2.00000
399 -1.7607 2.00000
400 -1.7432 2.00000
401 -1.7354 2.00000
402 -1.7283 2.00000
403 -1.7246 2.00000
404 -1.7115 2.00000
405 -1.7068 2.00000
406 -1.6838 2.00000
407 -1.6759 2.00000
408 -1.6687 2.00000
409 -1.6551 2.00000
410 -1.6450 2.00000
411 -1.6334 2.00000
412 -1.6295 2.00000
413 -1.6194 2.00000
414 -1.6100 2.00000
415 -1.5978 2.00000
416 -1.5934 2.00000
417 -1.5821 2.00000
418 -1.5691 2.00000
419 -1.5592 2.00000
420 -1.5547 2.00000
421 -1.5513 2.00000
422 -1.5374 2.00000
423 -1.5282 2.00000
424 -1.5156 2.00000
425 -1.5072 2.00000
426 -1.4902 2.00000
427 -1.4850 2.00000
428 -1.4730 2.00000
429 -1.4644 2.00000
430 -1.4527 2.00000
431 -1.4491 2.00000
432 -1.4376 2.00000
433 -1.4233 2.00000
434 -1.4200 2.00000
435 -1.4142 2.00000
436 -1.3979 2.00000
437 -1.3794 2.00000
438 -1.3765 2.00000
439 -1.3751 2.00000
440 -1.3587 2.00000
441 -1.3495 2.00000
442 -1.3351 2.00000
443 -1.3187 2.00000
444 -1.3109 2.00000
445 -1.3039 2.00000
446 -1.2953 2.00000
447 -1.2729 2.00000
448 -1.2652 2.00000
449 -1.2565 2.00000
450 -1.2522 2.00000
451 -1.2476 2.00000
452 -1.2276 2.00000
453 -1.2181 2.00000
454 -1.2042 2.00000
455 -1.2015 2.00000
456 -1.1944 2.00000
457 -1.1854 2.00000
458 -1.1702 2.00000
459 -1.1598 2.00000
460 -1.1545 2.00000
461 -1.1491 2.00000
462 -1.1367 2.00000
463 -1.1325 2.00000
464 -1.1152 2.00000
465 -1.1026 2.00000
466 -1.0798 2.00000
467 -1.0723 2.00000
468 -1.0576 2.00000
469 -1.0531 2.00000
470 -1.0377 2.00000
471 -1.0357 2.00000
472 -1.0159 2.00000
473 -1.0066 2.00000
474 -1.0022 2.00000
475 -0.9990 2.00000
476 -0.9914 2.00000
477 -0.9686 2.00000
478 -0.9669 2.00000
479 -0.9518 2.00000
480 -0.9396 2.00000
481 -0.9318 2.00000
482 -0.9179 2.00000
483 -0.9033 2.00000
484 -0.8912 2.00000
485 -0.8823 2.00000
486 -0.8766 2.00000
487 -0.8583 2.00000
488 -0.8543 2.00000
489 -0.8453 2.00000
490 -0.8424 2.00000
491 -0.8211 2.00000
492 -0.8131 2.00000
493 -0.8111 2.00000
494 -0.7996 2.00000
495 -0.7974 2.00000
496 -0.7791 2.00000
497 -0.7719 2.00000
498 -0.7605 2.00000
499 -0.7571 2.00000
500 -0.7435 2.00000
501 -0.7281 2.00000
502 -0.7166 2.00000
503 -0.7063 2.00000
504 -0.6919 2.00000
505 -0.6701 2.00000
506 -0.6653 2.00000
507 -0.6564 2.00000
508 -0.6545 2.00000
509 -0.6390 2.00000
510 -0.6191 2.00000
511 -0.6160 2.00000
512 -0.6080 2.00000
513 -0.5955 2.00000
514 -0.5944 2.00000
515 -0.5808 2.00000
516 -0.5647 2.00000
517 -0.5550 2.00000
518 -0.5334 2.00000
519 -0.5295 2.00000
520 -0.5211 2.00000
521 -0.5089 2.00000
522 -0.5057 2.00000
523 -0.4916 2.00000
524 -0.4831 2.00000
525 -0.4662 2.00000
526 -0.4592 2.00000
527 -0.4483 2.00000
528 -0.4424 2.00000
529 -0.4371 2.00000
530 -0.4288 2.00000
531 -0.4241 2.00000
532 -0.3962 2.00000
533 -0.3847 2.00000
534 -0.3710 2.00000
535 -0.3682 2.00000
536 -0.3500 2.00001
537 -0.3320 2.00001
538 -0.3224 2.00001
539 -0.3127 2.00002
540 -0.2988 2.00003
541 -0.2840 2.00005
542 -0.2717 2.00007
543 -0.2617 2.00009
544 -0.2524 2.00012
545 -0.2367 2.00019
546 -0.2238 2.00028
547 -0.2152 2.00035
548 -0.1940 2.00061
549 -0.1905 2.00066
550 -0.1687 2.00113
551 -0.1552 2.00156
552 -0.1419 2.00212
553 -0.1170 2.00365
554 -0.1111 2.00413
555 -0.0819 2.00738
556 -0.0755 2.00833
557 -0.0676 2.00964
558 -0.0386 2.01583
559 -0.0331 2.01729
560 -0.0215 2.02069
561 0.0366 2.04364
562 0.0598 2.05432
563 0.0722 2.05972
564 0.0847 2.06452
565 0.1065 2.07011
566 0.1168 2.07092
567 0.1354 2.06798
568 0.1498 2.06070
569 0.1638 2.04833
570 0.1723 2.03783
571 0.1811 2.02434
572 0.1875 2.01265
573 0.2147 1.94401
574 0.2194 1.92866
575 0.2579 1.76234
576 0.2765 1.65564
577 5.4173 -0.00000
578 6.3547 0.00000
579 6.4103 0.00000
580 6.4583 0.00000
581 6.5117 0.00000
582 6.5977 0.00000
583 6.6311 0.00000
584 6.9398 0.00000
585 6.9994 0.00000
586 7.0593 0.00000
587 7.1106 0.00000
588 7.1515 0.00000
589 7.1959 0.00000
590 7.2076 0.00000
591 7.2597 0.00000
592 7.2875 0.00000
593 7.3111 0.00000
594 7.3585 0.00000
595 7.4297 0.00000
596 7.5229 0.00000
597 7.5699 0.00000
598 7.6279 0.00000
599 7.6584 0.00000
600 7.6817 0.00000
601 7.7367 0.00000
602 7.7479 0.00000
603 7.7657 0.00000
604 7.7944 0.00000
605 7.8361 0.00000
606 7.8799 0.00000
607 7.9011 0.00000
608 7.9439 0.00000
609 7.9683 0.00000
610 7.9977 0.00000
611 8.0275 0.00000
612 8.0406 0.00000
613 8.0603 0.00000
614 8.0727 0.00000
615 8.1138 0.00000
616 8.1169 0.00000
617 8.1913 0.00000
618 8.2203 0.00000
619 8.2365 0.00000
620 8.2534 0.00000
621 8.3043 0.00000
622 8.3102 0.00000
623 8.3387 0.00000
624 8.3530 0.00000
625 8.3607 0.00000
626 8.3969 0.00000
627 8.4043 0.00000
628 8.4491 0.00000
629 8.4766 0.00000
630 8.4832 0.00000
631 8.4960 0.00000
632 8.5285 0.00000
633 8.5427 0.00000
634 8.5966 0.00000
635 8.6093 0.00000
636 8.6206 0.00000
637 8.6440 0.00000
638 8.6643 0.00000
639 8.6785 0.00000
640 8.7010 0.00000
641 8.7117 0.00000
642 8.7507 0.00000
643 8.7637 0.00000
644 8.7880 0.00000
645 8.8239 0.00000
646 8.8411 0.00000
647 8.8506 0.00000
648 8.8702 0.00000
649 8.8942 0.00000
650 8.9077 0.00000
651 8.9242 0.00000
652 8.9345 0.00000
653 8.9583 0.00000
654 8.9663 0.00000
655 8.9822 0.00000
656 9.0214 0.00000
657 9.0430 0.00000
658 9.0683 0.00000
659 9.0751 0.00000
660 9.1010 0.00000
661 9.1091 0.00000
662 9.1446 0.00000
663 9.1539 0.00000
664 9.1853 0.00000
665 9.1972 0.00000
666 9.2287 0.00000
667 9.2376 0.00000
668 9.2531 0.00000
669 9.2710 0.00000
670 9.2861 0.00000
671 9.2957 0.00000
672 9.3276 0.00000
673 9.3472 0.00000
674 9.3731 0.00000
675 9.3828 0.00000
676 9.4020 0.00000
677 9.4193 0.00000
678 9.4296 0.00000
679 9.4421 0.00000
680 9.4554 0.00000
681 9.4597 0.00000
682 9.4884 0.00000
683 9.5087 0.00000
684 9.5345 0.00000
685 9.5595 0.00000
686 9.5693 0.00000
687 9.5831 0.00000
688 9.5983 0.00000
689 9.6296 0.00000
690 9.6336 0.00000
691 9.6655 0.00000
692 9.6735 0.00000
693 9.6834 0.00000
694 9.7133 0.00000
695 9.7328 0.00000
696 9.7616 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.917 26.397 0.001 -0.001 0.000 0.002 -0.002 0.001
26.397 36.839 0.002 -0.002 0.000 0.003 -0.003 0.001
0.001 0.002 4.232 -0.000 0.000 7.891 -0.001 0.000
-0.001 -0.002 -0.000 4.232 -0.000 -0.001 7.892 -0.000
0.000 0.000 0.000 -0.000 4.233 0.000 -0.000 7.892
0.002 0.003 7.891 -0.001 0.000 14.724 -0.001 0.000
-0.002 -0.003 -0.001 7.892 -0.000 -0.001 14.726 -0.000
0.001 0.001 0.000 -0.000 7.892 0.000 -0.000 14.726
total augmentation occupancy for first ion, spin component: 1
11.744 -6.114 -0.071 0.020 0.290 0.031 -0.007 -0.116
-6.114 3.322 0.038 -0.007 -0.163 -0.017 0.002 0.067
-0.071 0.038 5.514 0.109 -0.266 -1.786 -0.037 0.098
0.020 -0.007 0.109 5.413 -0.310 -0.037 -1.763 0.107
0.290 -0.163 -0.266 -0.310 5.519 0.098 0.107 -1.790
0.031 -0.017 -1.786 -0.037 0.098 0.598 0.014 -0.037
-0.007 0.002 -0.037 -1.763 0.107 0.014 0.592 -0.040
-0.116 0.067 0.098 0.107 -1.790 -0.037 -0.040 0.601
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13708.99089-13485.82462-11965.44189 211.38947 351.36595 199.35624
Hartree 9235.28620 9327.80022 9779.09459 68.93542 204.29672 93.13744
E(xc) -5288.24822 -5287.67521 -5283.10487 0.52172 0.54097 0.19545
Local -12308.94553-12595.54852-14444.85223 -260.49648 -539.18501 -278.09984
n-local -1134.34874 -1144.14848 -1126.23625 4.70047 -0.97320 0.62198
augment 583.30199 583.62388 572.67564 -1.15838 -1.20746 -0.87919
Kinetic 21093.77280 21077.04317 20848.34879 -33.02344 -33.79424 -21.26677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -99.5263899 -96.0835569 -190.8702175 -9.1312161 -18.9562756 -6.9346917
in kB -49.9236090 -48.1966435 -95.7427484 -4.5803255 -9.5086910 -3.4785230
external PRESSURE = -64.6210003 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.856E+00 -.251E+02 0.119E+02 -.176E-01 0.247E+02 -.116E+02 -.176E+01 0.483E+00 -.225E+00 -.209E-03 0.979E-03 -.482E-03
0.396E+01 -.656E+00 -.325E+01 -.394E+01 0.307E+01 0.471E+01 -.794E+00 -.146E+01 -.139E+01 0.924E-03 0.599E-03 0.189E-03
0.266E+02 -.187E+02 0.183E+02 -.247E+02 0.169E+02 -.162E+02 -.152E+01 0.148E+01 -.248E+01 -.886E-04 0.164E-02 -.199E-03
0.120E+02 0.402E+01 -.487E+01 -.129E+02 -.394E+01 0.591E+01 0.116E+01 0.946E+00 -.156E+01 0.227E-03 0.949E-03 -.205E-03
0.307E+02 -.213E+02 0.410E+02 -.334E+02 0.192E+02 -.440E+02 0.332E+01 0.182E+01 0.258E+01 0.108E-02 0.152E-03 0.129E-03
0.163E+02 -.370E+02 0.383E+02 -.177E+02 0.408E+02 -.425E+02 0.376E+00 -.457E+01 0.483E+01 0.513E-03 -.150E-03 0.914E-04
0.176E+02 0.190E+02 0.325E+02 -.161E+02 -.177E+02 -.279E+02 -.340E+00 -.103E+01 -.660E+01 0.129E-02 0.111E-02 0.420E-03
-.552E+01 0.578E+02 -.252E+02 0.276E+01 -.616E+02 0.259E+02 0.293E+01 0.482E+01 -.143E+01 -.940E-04 0.100E-02 -.189E-03
-.209E+02 0.129E+02 -.111E+02 0.179E+02 -.121E+02 0.904E+01 0.223E+01 -.835E+00 0.353E+01 -.577E-03 0.318E-03 -.763E-04
0.476E+02 0.522E+01 -.462E+02 -.493E+02 -.436E+01 0.496E+02 0.217E+01 0.108E+00 -.364E+01 -.594E-03 0.102E-03 0.355E-03
0.247E+02 -.664E+01 0.142E+02 -.228E+02 0.594E+01 -.119E+02 -.172E+01 0.252E+00 -.348E+01 -.578E-03 -.102E-02 -.841E-03
0.788E+01 0.309E+01 -.273E+01 -.810E+01 -.375E+01 0.246E+01 -.119E+01 0.176E+01 -.507E+00 -.407E-03 -.722E-03 -.116E-03
-.797E+02 0.164E+02 0.256E+02 0.801E+02 -.156E+02 -.264E+02 -.923E+00 -.547E+00 0.160E+01 0.136E-02 0.133E-02 0.150E-03
0.618E+01 0.230E+02 -.126E+02 -.598E+01 -.236E+02 0.110E+02 -.578E+00 0.312E+01 0.203E+01 -.182E-02 0.746E-03 -.118E-03
0.437E+01 0.827E+01 -.872E+01 -.365E+01 -.721E+01 0.724E+01 -.965E+00 -.277E+01 0.230E+01 0.234E-02 -.352E-03 0.650E-03
0.155E+02 -.238E+01 -.116E+01 -.151E+02 0.750E+00 0.137E+01 -.373E+00 0.325E+01 -.241E+00 -.166E-02 0.253E-03 -.191E-03
-.358E+02 -.283E+01 0.300E+02 0.417E+02 0.301E+01 -.303E+02 -.804E+01 -.169E+01 0.935E+00 -.556E-03 -.129E-02 -.136E-02
0.230E+02 0.120E+02 -.339E+02 -.260E+02 -.858E+01 0.377E+02 0.308E+01 -.358E+01 -.416E+01 -.117E-03 -.436E-03 0.106E-02
0.882E+00 -.545E+00 -.718E+01 -.168E+01 0.167E+01 0.600E+01 0.129E+01 -.169E+01 0.725E+00 -.784E-03 -.669E-03 -.128E-02
0.399E+02 -.343E+01 -.201E+02 -.365E+02 0.157E+01 0.170E+02 -.315E+01 0.190E+01 0.409E+01 0.938E-03 -.395E-03 0.607E-03
-.523E+02 0.205E+01 0.325E+02 0.567E+02 -.203E+00 -.324E+02 -.560E+01 -.298E+01 0.586E+00 0.147E-02 -.969E-03 0.942E-03
0.391E+02 0.117E+02 -.464E+02 -.406E+02 -.851E+01 0.479E+02 0.983E+00 -.347E+01 -.127E+01 -.110E-02 -.523E-03 -.416E-03
-.112E+01 -.165E+02 -.112E+02 -.415E+00 0.177E+02 0.948E+01 0.102E+01 -.289E+01 0.165E+01 0.129E-02 -.107E-02 0.669E-03
0.164E+02 -.935E+01 -.312E+02 -.155E+02 0.784E+01 0.274E+02 -.536E+00 0.750E+00 0.725E+01 -.400E-03 -.111E-02 -.313E-03
-.107E+01 -.243E+02 0.241E+02 0.260E+01 0.244E+02 -.219E+02 -.267E+01 -.570E+00 -.279E+01 0.105E-02 -.531E-04 0.581E-03
-.226E+02 -.954E+00 0.908E+01 0.210E+02 0.970E+00 -.772E+01 0.614E+00 0.415E+00 -.171E+01 -.137E-02 0.333E-03 -.227E-02
0.605E+01 -.109E+02 0.153E+02 -.603E+01 0.987E+01 -.147E+02 0.102E+01 -.165E+00 -.136E+01 0.407E-03 -.183E-03 0.863E-03
0.807E+01 0.112E+02 0.121E+02 -.667E+01 -.103E+02 -.108E+02 -.211E+00 0.446E+00 -.265E+01 -.726E-03 -.427E-03 -.742E-04
0.595E+01 -.208E+02 0.484E+01 -.432E+01 0.208E+02 -.351E+01 -.243E+01 -.190E+00 -.276E+01 -.592E-03 -.125E-04 -.722E-03
0.917E+00 -.391E+02 0.468E+02 -.267E+01 0.417E+02 -.500E+02 0.125E+01 -.262E+01 0.386E+01 -.375E-03 -.654E-03 0.108E-02
0.257E+02 0.455E+01 0.975E+01 -.238E+02 -.433E+01 -.788E+01 -.111E+01 0.248E+00 -.308E+01 -.155E-02 -.380E-03 -.495E-03
-.143E+01 0.675E+02 -.310E+02 -.250E+00 -.711E+02 0.308E+02 0.235E+01 0.463E+01 -.111E+01 -.962E-03 -.182E-02 0.959E-03
-.116E+02 0.127E+02 -.196E+02 0.119E+02 -.116E+02 0.167E+02 -.158E+01 -.154E+01 0.421E+01 -.932E-03 -.237E-03 0.130E-02
0.116E+02 0.142E+02 -.113E+02 -.953E+01 -.140E+02 0.876E+01 -.188E+01 0.113E+01 0.315E+01 -.818E-03 -.141E-02 -.328E-02
-.189E+02 0.870E+01 -.357E+02 0.220E+02 -.105E+02 0.393E+02 -.353E+01 0.975E+00 -.397E+01 -.101E-04 -.305E-03 0.462E-03
0.530E+02 -.344E+01 0.284E+02 -.565E+02 0.191E+01 -.292E+02 0.487E+01 0.253E+01 0.169E+01 -.560E-03 -.878E-03 -.121E-02
-.814E+01 0.126E+02 -.144E+02 0.731E+01 -.124E+02 0.122E+02 0.222E+00 -.436E+00 0.335E+01 -.243E-02 -.748E-03 -.158E-02
-.126E+02 0.149E+02 -.157E+02 0.121E+02 -.159E+02 0.148E+02 -.490E+00 0.295E+01 0.135E+01 0.247E-04 -.114E-02 0.218E-02
0.104E+02 -.146E+01 0.421E+00 -.100E+02 0.128E+01 -.594E+00 -.662E+00 -.125E+01 -.105E+00 -.405E-02 0.502E-03 -.127E-04
0.640E+01 0.159E+02 -.355E+01 -.516E+01 -.149E+02 0.347E+01 -.414E+00 0.793E+00 0.802E+00 -.282E-02 0.565E-03 0.237E-02
0.480E+01 -.132E+02 0.717E+01 -.294E+01 0.112E+02 -.633E+01 -.256E+01 0.736E+00 -.210E+01 0.302E-03 0.493E-03 -.162E-03
-.425E+01 0.641E+01 0.651E+01 0.438E+01 -.667E+01 -.628E+01 -.499E+00 0.124E+00 -.106E+01 -.170E-02 0.129E-02 -.335E-02
-.532E+01 0.475E+01 -.113E+01 0.458E+01 -.262E+01 0.124E+01 0.219E+01 -.268E+01 -.583E-01 0.178E-02 0.242E-03 -.189E-03
0.235E+02 0.113E+01 -.272E+02 -.206E+02 -.175E+01 0.238E+02 -.301E+01 0.127E+00 0.555E+01 0.259E-03 0.658E-03 -.935E-03
0.809E+01 -.347E+01 0.696E+01 -.656E+01 0.327E+01 -.684E+01 -.147E+01 -.149E+01 -.120E+01 -.228E-02 0.880E-03 -.549E-03
-.180E+02 0.425E+01 0.241E+00 0.185E+02 -.509E+01 0.287E+00 -.963E+00 0.954E+00 -.659E+00 -.433E-03 0.163E-02 0.251E-02
-.154E+01 -.152E+02 -.446E+01 0.192E+01 0.158E+02 0.396E+01 0.591E+00 -.196E+01 0.401E+00 -.862E-03 0.386E-04 0.146E-03
0.500E+01 -.118E+02 -.111E+02 -.298E+01 0.108E+02 0.107E+02 -.179E+01 0.810E+00 0.209E+01 -.155E-02 0.104E-02 0.211E-02
-.177E+01 -.266E+02 0.144E+02 0.353E+01 0.253E+02 -.136E+02 -.412E+01 0.222E+01 -.474E+00 -.472E-03 -.131E-02 0.260E-03
-.690E+02 -.542E+01 -.183E+02 0.718E+02 0.391E+01 0.195E+02 -.327E+01 0.183E+01 -.245E+01 0.593E-03 -.133E-03 -.933E-03
0.106E+02 -.244E+02 0.296E+01 -.930E+01 0.219E+02 -.377E+01 -.974E+00 0.214E+01 0.150E+01 -.113E-02 -.486E-04 0.144E-03
-.193E+02 0.100E+02 0.532E+01 0.171E+02 -.104E+02 -.431E+01 0.166E+01 0.189E+01 -.200E+01 0.120E-02 0.959E-03 -.129E-02
-.116E+02 -.190E+02 -.510E+01 0.122E+02 0.185E+02 0.568E+01 -.156E+01 -.899E-01 -.817E+00 -.616E-03 0.330E-03 -.120E-02
-.174E+01 -.587E+02 0.508E+02 -.242E+00 0.595E+02 -.531E+02 0.119E+01 -.129E+01 0.230E+01 -.436E-03 -.454E-03 -.131E-04
0.296E+01 0.195E+02 0.107E+02 -.315E+01 -.184E+02 -.835E+01 0.547E-01 -.459E+00 -.379E+01 0.279E-03 -.127E-02 0.768E-03
-.168E+02 0.706E+02 -.187E+02 0.142E+02 -.746E+02 0.199E+02 0.386E+01 0.477E+01 -.178E+01 0.110E-02 -.370E-03 0.164E-02
-.196E+02 0.150E+02 -.141E+02 0.181E+02 -.132E+02 0.127E+02 0.131E+01 -.227E+01 0.310E+01 0.181E-02 -.119E-04 0.539E-03
-.714E+01 0.112E+02 -.588E+01 0.878E+01 -.131E+02 0.488E+01 -.218E+01 0.365E+01 0.117E+01 0.172E-02 0.846E-03 -.157E-02
0.746E+01 -.386E+01 0.106E+02 -.679E+01 0.343E+01 -.104E+02 -.423E+00 -.108E+00 -.443E+00 0.576E-03 0.563E-03 0.656E-03
-.126E+02 0.149E+02 0.200E+02 0.116E+02 -.147E+02 -.181E+02 0.196E+01 0.128E+01 -.293E+01 0.849E-03 -.691E-03 -.178E-02
-.303E+02 0.833E+01 -.180E+02 0.278E+02 -.848E+01 0.156E+02 0.197E+01 0.607E-01 0.349E+01 0.135E-02 -.281E-02 -.323E-02
-.707E+01 0.528E+01 -.127E+02 0.691E+01 -.755E+01 0.119E+02 0.223E+00 0.471E+01 0.172E+01 0.191E-02 0.466E-03 0.971E-03
0.650E+01 -.105E+02 -.135E+02 -.601E+01 0.984E+01 0.120E+02 -.283E+00 -.230E+00 0.105E+01 0.107E-02 0.446E-03 0.166E-02
0.185E+01 0.161E+02 -.756E+01 -.172E+01 -.148E+02 0.794E+01 0.128E+01 0.691E-01 -.523E+00 0.433E-02 0.141E-03 0.250E-02
-.527E+02 0.134E+02 0.320E+02 0.573E+02 -.113E+02 -.324E+02 -.557E+01 -.325E+01 -.335E+00 0.751E-03 0.751E-03 0.125E-03
-.317E+02 -.955E+00 0.120E+02 0.293E+02 0.456E+00 -.113E+02 0.177E+01 0.109E+01 -.138E+01 0.193E-02 -.575E-03 -.173E-02
-.123E+02 -.762E+01 -.164E+01 0.118E+02 0.749E+01 0.111E+00 0.825E+00 0.371E+00 0.178E+01 -.804E-03 -.151E-04 -.481E-03
0.118E+02 0.150E+01 -.229E+01 -.978E+01 -.761E+00 0.253E+01 -.143E+01 -.139E+01 0.519E+00 -.108E-02 -.488E-03 -.127E-02
-.138E+01 -.253E+01 0.273E+01 0.201E+01 0.361E+01 -.199E+01 -.152E+01 -.385E+01 -.199E+01 0.112E-02 0.194E-02 -.203E-02
0.162E+02 -.273E+01 -.303E+02 -.196E+02 0.465E+01 0.349E+02 0.320E+01 -.129E+01 -.579E+01 0.107E-02 0.108E-03 0.139E-02
0.886E+00 -.233E+02 -.159E+02 -.628E-01 0.232E+02 0.150E+02 0.315E-01 -.141E+01 0.157E+01 -.579E-03 0.135E-02 0.113E-02
0.322E+02 -.135E+02 -.125E+02 -.284E+02 0.114E+02 0.112E+02 -.459E+01 0.381E+01 0.201E+01 0.187E-02 -.165E-03 0.273E-02
0.115E+02 -.743E+02 -.640E+02 -.137E+02 0.887E+02 0.788E+02 0.259E+01 -.137E+02 -.153E+02 -.104E-02 0.235E-03 -.106E-02
0.260E+02 0.200E+02 0.450E+02 -.285E+02 -.341E+02 -.580E+02 0.277E+01 0.140E+02 0.133E+02 0.149E-02 0.205E-02 0.302E-03
-.336E+01 -.397E+02 0.975E+02 0.772E+01 0.510E+02 -.112E+03 -.453E+01 -.123E+02 0.145E+02 -.689E-03 0.181E-02 -.175E-03
0.340E+02 0.421E+02 -.103E+03 -.335E+02 -.550E+02 0.116E+03 -.810E+00 0.118E+02 -.140E+02 0.206E-03 0.145E-02 0.211E-03
0.623E+02 0.322E+01 0.761E+02 -.776E+02 -.344E+01 -.903E+02 0.141E+02 -.125E+00 0.151E+02 0.712E-03 0.903E-03 0.101E-03
0.454E+02 0.216E+02 -.975E+02 -.591E+02 -.279E+02 0.114E+03 0.154E+02 0.613E+01 -.159E+02 0.102E-03 0.238E-02 -.294E-03
0.125E+01 -.674E+02 -.664E+02 0.114E+02 0.776E+02 0.806E+02 -.135E+02 -.104E+02 -.140E+02 0.733E-03 0.395E-03 0.502E-03
-.142E+02 -.809E+02 -.509E+02 0.226E+02 0.941E+02 0.640E+02 -.795E+01 -.131E+02 -.130E+02 0.155E-02 -.110E-02 0.823E-03
0.205E+02 -.322E+02 0.712E+02 -.209E+02 0.437E+02 -.802E+02 -.162E+00 -.107E+02 0.961E+01 0.212E-02 0.720E-03 0.395E-03
0.257E+01 0.986E+02 -.734E+02 -.452E-01 -.113E+03 0.856E+02 -.294E+01 0.131E+02 -.125E+02 -.170E-02 0.155E-02 -.341E-03
0.583E+02 0.456E+02 0.455E+02 -.697E+02 -.518E+02 -.559E+02 0.103E+02 0.581E+01 0.109E+02 -.961E-03 0.868E-03 -.637E-03
0.301E+02 0.132E+02 -.827E+02 -.393E+02 -.103E+02 0.100E+03 0.104E+02 -.306E+01 -.165E+02 0.768E-03 0.178E-02 -.851E-04
-.357E+02 -.914E+01 -.329E+02 0.511E+02 0.369E+01 0.477E+02 -.153E+02 0.523E+01 -.155E+02 -.250E-03 0.362E-03 -.820E-03
-.251E+02 -.318E+02 0.881E+02 0.369E+02 0.291E+02 -.982E+02 -.111E+02 0.312E+01 0.103E+02 -.133E-02 0.444E-04 -.113E-02
-.143E+02 -.174E+02 -.479E+02 0.207E+02 0.293E+02 0.602E+02 -.639E+01 -.117E+02 -.129E+02 -.126E-02 0.882E-03 0.345E-03
0.904E+01 0.649E+02 0.488E+02 -.600E+01 -.811E+02 -.635E+02 -.260E+01 0.158E+02 0.152E+02 -.111E-02 -.621E-04 0.445E-04
0.337E+02 -.370E+02 0.694E+02 -.411E+02 0.485E+02 -.846E+02 0.759E+01 -.116E+02 0.154E+02 -.714E-03 -.378E-03 -.494E-03
0.367E+02 0.197E+02 -.775E+02 -.441E+02 -.275E+02 0.901E+02 0.788E+01 0.778E+01 -.123E+02 -.329E-03 -.142E-02 0.114E-02
0.342E+02 -.426E+02 0.710E+02 -.476E+02 0.543E+02 -.862E+02 0.139E+02 -.120E+02 0.152E+02 -.741E-03 -.112E-02 -.565E-03
0.388E+02 0.573E+02 -.884E+02 -.493E+02 -.715E+02 0.105E+03 0.129E+02 0.140E+02 -.149E+02 -.149E-02 -.114E-02 -.863E-03
-.913E+02 0.770E+02 0.649E+02 0.104E+03 -.899E+02 -.778E+02 -.128E+02 0.128E+02 0.123E+02 0.238E-02 0.163E-02 -.858E-03
-.364E+02 -.139E+01 -.343E+02 0.405E+02 0.113E+02 0.484E+02 -.423E+01 -.109E+02 -.140E+02 0.208E-02 0.170E-02 0.512E-03
0.169E+01 0.748E+02 0.645E+02 0.128E+01 -.902E+02 -.788E+02 -.237E+01 0.138E+02 0.154E+02 -.342E-02 0.757E-03 -.395E-03
0.252E+02 -.102E+02 0.843E+02 -.386E+02 0.179E+02 -.102E+03 0.137E+02 -.799E+01 0.175E+02 0.322E-02 -.118E-03 0.180E-04
0.528E+02 0.227E+02 -.893E+02 -.618E+02 -.334E+02 0.104E+03 0.919E+01 0.105E+02 -.150E+02 -.224E-02 -.166E-05 0.120E-03
0.509E+02 -.311E+02 0.716E+02 -.637E+02 0.404E+02 -.850E+02 0.134E+02 -.938E+01 0.134E+02 -.478E-02 0.483E-03 -.738E-04
0.410E+02 0.543E+02 -.640E+02 -.537E+02 -.666E+02 0.752E+02 0.128E+02 0.124E+02 -.112E+02 0.481E-03 0.166E-03 0.870E-03
-.346E+02 -.144E+02 -.574E+02 0.506E+02 0.264E+02 0.671E+02 -.153E+02 -.129E+02 -.106E+02 -.254E-02 0.774E-03 0.215E-03
-.323E+02 0.592E+02 0.716E+02 0.434E+02 -.673E+02 -.874E+02 -.124E+02 0.759E+01 0.148E+02 0.431E-03 0.155E-02 0.279E-03
-.264E+02 -.444E+02 -.466E+02 0.329E+02 0.558E+02 0.607E+02 -.639E+01 -.111E+02 -.143E+02 -.178E-02 -.211E-02 -.198E-02
-.160E+02 0.599E+02 0.539E+02 0.244E+02 -.727E+02 -.712E+02 -.850E+01 0.131E+02 0.173E+02 0.582E-03 -.341E-03 0.135E-02
0.297E+02 -.214E+02 0.726E+02 -.381E+02 0.293E+02 -.856E+02 0.839E+01 -.759E+01 0.130E+02 -.141E-02 -.187E-02 -.164E-02
0.400E+01 0.184E+02 -.657E+02 -.128E+01 -.302E+02 0.756E+02 -.314E+01 0.116E+02 -.101E+02 0.146E-02 0.244E-03 0.157E-02
0.678E+02 -.325E+02 0.801E+02 -.834E+02 0.409E+02 -.994E+02 0.158E+02 -.827E+01 0.187E+02 0.239E-02 -.275E-03 -.289E-03
0.485E+02 0.369E+02 -.796E+02 -.608E+02 -.482E+02 0.935E+02 0.129E+02 0.117E+02 -.136E+02 0.636E-03 -.628E-03 -.211E-03
-.773E+02 0.330E+02 0.751E+02 0.911E+02 -.440E+02 -.876E+02 -.139E+02 0.115E+02 0.125E+02 0.265E-02 -.123E-02 0.439E-03
-.582E+02 -.460E+02 -.416E+02 0.685E+02 0.587E+02 0.544E+02 -.960E+01 -.111E+02 -.137E+02 0.232E-02 -.146E-02 0.175E-02
-.212E+02 0.436E+02 0.743E+02 0.301E+02 -.578E+02 -.944E+02 -.925E+01 0.158E+02 0.194E+02 -.156E-02 -.106E-02 0.157E-03
0.403E+02 -.324E+02 0.488E+02 -.541E+02 0.382E+02 -.558E+02 0.138E+02 -.417E+01 0.783E+01 0.284E-02 -.156E-02 0.783E-03
-.321E+02 -.543E+01 -.450E+02 0.434E+02 -.722E+01 0.534E+02 -.120E+02 0.120E+02 -.920E+01 -.293E-05 -.656E-03 0.228E-03
0.429E+02 -.586E+02 0.736E+02 -.570E+02 0.688E+02 -.927E+02 0.160E+02 -.930E+01 0.172E+02 -.494E-03 -.122E-02 0.848E-03
0.688E+02 0.252E+02 -.808E+02 -.849E+02 -.368E+02 0.953E+02 0.153E+02 0.123E+02 -.152E+02 0.119E-02 -.162E-02 0.728E-03
-.392E+02 0.547E+02 0.454E+02 0.539E+02 -.699E+02 -.532E+02 -.147E+02 0.159E+02 0.819E+01 -.421E-03 -.118E-02 -.622E-03
0.137E+02 -.744E+02 -.733E+02 -.177E+02 0.896E+02 0.912E+02 0.410E+01 -.154E+02 -.180E+02 0.269E-02 0.854E-04 0.412E-03
0.276E+02 0.313E+02 0.548E+02 -.363E+02 -.461E+02 -.651E+02 0.901E+01 0.144E+02 0.107E+02 -.535E-03 0.433E-03 -.211E-02
-.456E+02 -.527E+02 0.825E+02 0.577E+02 0.664E+02 -.924E+02 -.125E+02 -.132E+02 0.101E+02 0.121E-02 -.166E-02 0.124E-02
-.165E+02 0.611E+02 -.643E+02 0.226E+02 -.753E+02 0.763E+02 -.674E+01 0.131E+02 -.122E+02 -.140E-02 -.619E-03 -.249E-02
0.444E+02 -.333E+01 0.767E+02 -.574E+02 0.194E+01 -.897E+02 0.118E+02 0.134E+01 0.139E+02 -.119E-02 -.829E-03 -.355E-03
0.312E+02 -.217E+02 -.666E+02 -.419E+02 0.273E+02 0.826E+02 0.115E+02 -.576E+01 -.155E+02 0.751E-03 -.763E-03 0.502E-03
-.481E+02 -.710E+01 -.877E+02 0.634E+02 0.475E+01 0.104E+03 -.157E+02 0.249E+01 -.168E+02 -.238E-02 0.403E-03 -.250E-02
-.378E+02 -.139E+02 0.602E+02 0.545E+02 0.137E+02 -.732E+02 -.158E+02 0.273E+00 0.139E+02 0.254E-03 0.379E-03 -.105E-02
0.184E+02 -.595E+02 -.765E+02 -.228E+02 0.734E+02 0.904E+02 0.438E+01 -.144E+02 -.136E+02 -.808E-03 -.412E-03 -.231E-03
-.205E+02 -.431E+02 0.545E+02 0.292E+02 0.580E+02 -.655E+02 -.910E+01 -.152E+02 0.111E+02 -.168E-02 -.121E-02 -.132E-02
-.143E+02 0.985E+02 -.766E+02 0.189E+02 -.113E+03 0.891E+02 -.492E+01 0.141E+02 -.125E+02 -.447E-03 -.265E-02 0.231E-02
0.369E+02 0.670E+02 0.406E+02 -.492E+02 -.742E+02 -.522E+02 0.118E+02 0.690E+01 0.121E+02 -.125E-02 -.217E-02 0.790E-03
0.216E+02 -.161E+02 -.783E+02 -.281E+02 0.274E+02 0.928E+02 0.719E+01 -.113E+02 -.137E+02 -.225E-02 -.203E-02 -.689E-04
-.515E+02 0.349E+01 -.273E+02 0.668E+02 -.118E+02 0.419E+02 -.152E+02 0.803E+01 -.152E+02 0.549E-03 -.570E-03 0.140E-02
-.124E+02 -.613E+02 0.850E+02 0.231E+02 0.675E+02 -.932E+02 -.929E+01 -.595E+01 0.879E+01 0.865E-03 -.825E-03 -.434E-03
0.183E+02 -.151E+02 -.251E+02 -.251E+02 0.270E+02 0.295E+02 0.721E+01 -.110E+02 -.495E+01 -.217E-03 -.112E-02 0.219E-02
-.193E+02 0.322E+02 0.929E+02 0.271E+02 -.412E+02 -.109E+03 -.790E+01 0.890E+01 0.160E+02 -.302E-03 -.112E-02 -.345E-02
0.118E+02 -.446E+02 0.458E+02 -.169E+02 0.590E+02 -.616E+02 0.507E+01 -.143E+02 0.164E+02 -.122E-02 0.597E-03 0.137E-02
0.429E+02 0.498E+02 -.446E+02 -.486E+02 -.618E+02 0.590E+02 0.560E+01 0.119E+02 -.145E+02 -.174E-02 0.421E-04 -.527E-02
0.597E+02 -.367E+02 0.682E+02 -.720E+02 0.498E+02 -.783E+02 0.127E+02 -.135E+02 0.980E+01 0.591E-03 -.636E-04 0.251E-03
-.337E+02 -.509E+00 -.784E+02 0.482E+02 0.679E+01 0.922E+02 -.138E+02 -.664E+01 -.140E+02 -.402E-02 -.300E-02 -.450E-02
-.171E+02 0.455E+02 0.689E+02 0.312E+02 -.527E+02 -.872E+02 -.149E+02 0.731E+01 0.176E+02 -.192E-02 -.847E-03 -.160E-02
0.502E+02 -.745E+01 -.437E+02 -.595E+02 0.206E+02 0.532E+02 0.957E+01 -.134E+02 -.985E+01 -.351E-02 -.163E-02 -.807E-03
-.304E+02 0.600E+02 0.529E+02 0.363E+02 -.731E+02 -.657E+02 -.554E+01 0.118E+02 0.137E+02 -.165E-02 -.270E-02 0.452E-02
0.150E+02 -.384E+02 0.698E+02 -.189E+02 0.511E+02 -.843E+02 0.418E+01 -.125E+02 0.149E+02 -.479E-02 -.981E-03 -.236E-02
0.196E+02 0.394E+02 -.769E+02 -.279E+02 -.516E+02 0.918E+02 0.838E+01 0.120E+02 -.153E+02 -.183E-02 0.354E-02 0.576E-02
0.349E+02 -.381E+02 0.527E+02 -.479E+02 0.486E+02 -.642E+02 0.133E+02 -.106E+02 0.114E+02 -.442E-02 0.849E-03 0.395E-02
0.451E+02 0.547E+02 -.529E+02 -.593E+02 -.660E+02 0.640E+02 0.138E+02 0.113E+02 -.113E+02 -.672E-02 0.631E-03 0.133E-02
-.666E+02 -.308E+01 -.835E+02 0.843E+02 0.113E+02 0.966E+02 -.160E+02 -.915E+01 -.142E+02 -.143E-02 -.873E-03 0.408E-02
-.371E+02 0.499E+02 0.770E+02 0.513E+02 -.538E+02 -.966E+02 -.155E+02 0.347E+01 0.189E+02 -.318E-02 0.144E-03 0.103E-02
-.337E+02 -.119E+02 -.989E+02 0.405E+02 0.234E+02 0.117E+03 -.690E+01 -.116E+02 -.178E+02 0.487E-03 0.948E-04 -.995E-04
-.445E+01 0.461E+02 0.747E+02 0.779E+01 -.588E+02 -.911E+02 -.361E+01 0.135E+02 0.163E+02 -.992E-03 0.155E-02 -.303E-02
0.869E+01 -.389E+02 0.703E+02 -.119E+02 0.522E+02 -.832E+02 0.312E+01 -.126E+02 0.132E+02 0.189E-02 0.188E-03 -.710E-03
-.143E+02 0.276E+02 -.649E+02 0.169E+02 -.420E+02 0.774E+02 -.271E+01 0.145E+02 -.129E+02 -.126E-02 0.137E-02 -.297E-02
0.342E+02 -.391E+02 0.747E+02 -.482E+02 0.489E+02 -.937E+02 0.154E+02 -.950E+01 0.177E+02 0.608E-03 0.396E-03 -.355E-03
0.423E+02 0.275E+02 -.791E+02 -.560E+02 -.349E+02 0.931E+02 0.131E+02 0.769E+01 -.143E+02 0.263E-02 0.704E-03 0.117E-03
-.393E+02 -.439E+02 -.667E+02 0.532E+02 0.546E+02 0.800E+02 -.144E+02 -.106E+02 -.128E+02 -.395E-02 0.225E-02 -.386E-02
-.141E+02 0.479E+02 0.637E+02 0.281E+02 -.592E+02 -.743E+02 -.137E+02 0.116E+02 0.109E+02 -.214E-02 0.288E-03 -.121E-02
-.124E+02 -.403E+02 -.671E+02 0.172E+02 0.528E+02 0.829E+02 -.469E+01 -.122E+02 -.160E+02 -.533E-02 0.222E-02 -.413E-03
-.233E+02 0.322E+02 0.727E+02 0.256E+02 -.473E+02 -.894E+02 -.232E+01 0.156E+02 0.168E+02 -.261E-02 0.350E-02 0.437E-02
0.146E+02 -.559E+02 0.642E+02 -.174E+02 0.689E+02 -.768E+02 0.243E+01 -.116E+02 0.135E+02 -.172E-02 0.604E-03 -.454E-03
-.483E+02 0.137E+01 -.443E+02 0.587E+02 -.160E+02 0.557E+02 -.108E+02 0.144E+02 -.119E+02 -.758E-03 0.784E-03 0.361E-02
0.280E+02 -.468E+02 0.575E+02 -.410E+02 0.519E+02 -.743E+02 0.142E+02 -.470E+01 0.161E+02 -.261E-02 0.203E-02 0.264E-02
0.345E+02 -.831E+01 -.721E+02 -.464E+02 0.439E+01 0.864E+02 0.115E+02 0.425E+01 -.147E+02 -.165E-02 0.707E-03 0.152E-02
-.486E+02 -.452E+02 -.542E+02 0.638E+02 0.561E+02 0.640E+02 -.150E+02 -.108E+02 -.100E+02 -.232E-03 0.202E-02 0.194E-02
-.187E+02 0.431E+02 0.445E+02 0.339E+02 -.533E+02 -.538E+02 -.144E+02 0.106E+02 0.104E+02 -.171E-02 0.534E-03 -.527E-03
-.699E+01 -.653E+02 -.662E+02 0.337E+01 0.785E+02 0.821E+02 0.393E+01 -.131E+02 -.161E+02 -.172E-02 -.966E-03 0.138E-03
-.566E+02 0.347E+02 0.354E+02 0.629E+02 -.478E+02 -.460E+02 -.590E+01 0.121E+02 0.113E+02 -.134E-03 0.148E-02 -.210E-02
-.352E+02 -.374E+02 0.104E+03 0.440E+02 0.488E+02 -.121E+03 -.881E+01 -.138E+02 0.155E+02 -.905E-03 -.115E-02 0.642E-03
0.279E+01 0.636E+02 -.660E+02 -.991E+01 -.767E+02 0.781E+02 0.695E+01 0.119E+02 -.127E+02 0.183E-02 0.201E-02 -.273E-02
0.437E+02 -.332E+02 0.596E+02 -.594E+02 0.412E+02 -.694E+02 0.148E+02 -.829E+01 0.104E+02 0.916E-03 0.253E-02 -.141E-02
0.278E+02 0.383E+02 -.633E+02 -.413E+02 -.481E+02 0.771E+02 0.146E+02 0.101E+02 -.133E+02 -.497E-03 0.496E-03 -.114E-02
-.899E+02 -.421E+02 -.732E+02 0.105E+03 0.503E+02 0.861E+02 -.153E+02 -.823E+01 -.126E+02 0.275E-03 0.153E-03 -.186E-02
-.520E+02 -.209E+02 0.632E+02 0.650E+02 0.225E+02 -.764E+02 -.124E+02 -.155E+01 0.135E+02 -.293E-02 0.326E-03 -.382E-02
-.693E+01 -.598E+02 -.827E+02 0.643E+01 0.725E+02 0.953E+02 0.569E+00 -.124E+02 -.128E+02 -.811E-03 0.566E-03 0.504E-03
-.385E+02 -.237E+02 0.377E+02 0.455E+02 0.373E+02 -.474E+02 -.717E+01 -.138E+02 0.100E+02 -.401E-03 -.152E-02 -.873E-03
-.175E+02 0.115E+03 -.677E+02 0.203E+02 -.132E+03 0.807E+02 -.354E+01 0.155E+02 -.138E+02 0.175E-02 0.439E-03 0.145E-02
0.424E+02 0.307E+02 0.474E+02 -.575E+02 -.270E+02 -.564E+02 0.136E+02 -.427E+01 0.983E+01 0.321E-02 0.818E-03 0.147E-02
0.105E+02 -.443E+01 -.819E+02 -.209E+02 0.163E+02 0.993E+02 0.112E+02 -.119E+02 -.170E+02 0.246E-02 -.192E-02 0.244E-02
-.570E+02 -.697E+01 -.398E+02 0.738E+02 0.108E+01 0.552E+02 -.161E+02 0.557E+01 -.161E+02 -.157E-02 -.689E-03 -.288E-03
-.330E+02 -.475E+02 0.919E+02 0.435E+02 0.519E+02 -.102E+03 -.935E+01 -.412E+01 0.103E+02 -.559E-03 -.184E-02 0.127E-02
-.964E+01 -.365E+02 -.529E+02 0.109E+02 0.507E+02 0.661E+02 -.973E+00 -.134E+02 -.141E+02 0.133E-02 -.183E-03 0.206E-02
-.401E+02 0.574E+02 0.723E+02 0.466E+02 -.707E+02 -.839E+02 -.626E+01 0.121E+02 0.122E+02 0.136E-02 0.272E-03 -.377E-02
0.218E+02 -.390E+02 0.674E+02 -.286E+02 0.505E+02 -.823E+02 0.675E+01 -.112E+02 0.154E+02 0.193E-02 0.120E-02 0.194E-02
0.106E+02 0.393E+02 -.586E+02 -.188E+02 -.503E+02 0.743E+02 0.863E+01 0.113E+02 -.154E+02 0.326E-02 -.107E-02 -.446E-02
0.417E+02 -.347E+02 0.614E+02 -.565E+02 0.458E+02 -.691E+02 0.138E+02 -.116E+02 0.834E+01 0.486E-03 -.154E-02 -.197E-02
0.378E+02 0.420E+02 -.357E+02 -.509E+02 -.514E+02 0.460E+02 0.124E+02 0.946E+01 -.106E+02 0.992E-03 -.262E-03 -.187E-02
-.654E+02 0.435E+01 -.770E+02 0.812E+02 0.202E+01 0.913E+02 -.150E+02 -.682E+01 -.147E+02 0.479E-02 -.192E-02 -.381E-02
-.522E+02 0.420E+02 0.788E+02 0.674E+02 -.475E+02 -.974E+02 -.161E+02 0.512E+01 0.180E+02 -.128E-02 -.361E-02 -.717E-02
0.340E+02 -.389E+01 -.597E+02 -.455E+02 0.179E+02 0.715E+02 0.119E+02 -.150E+02 -.118E+02 0.769E-03 -.600E-02 -.559E-03
-.296E+02 0.516E+02 0.503E+02 0.370E+02 -.632E+02 -.623E+02 -.739E+01 0.108E+02 0.125E+02 0.516E-02 -.238E-03 0.261E-02
0.155E+02 -.379E+02 0.736E+02 -.219E+02 0.511E+02 -.912E+02 0.678E+01 -.131E+02 0.178E+02 0.205E-02 -.440E-02 -.392E-02
0.418E+02 0.868E+01 -.969E+02 -.519E+02 -.178E+02 0.111E+03 0.103E+02 0.946E+01 -.143E+02 0.485E-02 0.177E-02 0.482E-02
0.359E+02 -.400E+02 0.421E+02 -.504E+02 0.527E+02 -.532E+02 0.143E+02 -.131E+02 0.118E+02 0.869E-02 0.920E-04 0.145E-02
0.330E+02 0.490E+02 -.729E+02 -.470E+02 -.603E+02 0.822E+02 0.134E+02 0.113E+02 -.938E+01 0.754E-02 -.112E-02 0.717E-02
-.508E+02 -.257E+02 -.697E+02 0.662E+02 0.374E+02 0.824E+02 -.152E+02 -.124E+02 -.133E+02 0.262E-02 0.517E-03 0.269E-02
-.343E+02 0.450E+02 0.585E+02 0.468E+02 -.516E+02 -.729E+02 -.140E+02 0.612E+01 0.132E+02 0.199E-02 -.100E-02 0.299E-02
-.519E+02 -.325E+02 -.386E+02 0.588E+02 0.438E+02 0.535E+02 -.690E+01 -.116E+02 -.148E+02 0.334E-03 0.770E-03 0.209E-03
-.313E+02 0.351E+02 0.708E+02 0.354E+02 -.461E+02 -.852E+02 -.400E+01 0.109E+02 0.147E+02 -.489E-03 -.109E-02 -.303E-02
0.135E+02 -.243E+02 0.844E+02 -.215E+02 0.339E+02 -.102E+03 0.775E+01 -.931E+01 0.174E+02 -.335E-03 0.254E-03 0.434E-03
0.260E+02 -.666E+01 -.776E+02 -.366E+02 -.463E+00 0.944E+02 0.108E+02 0.806E+01 -.166E+02 -.364E-03 0.160E-03 -.269E-02
0.338E+02 -.450E+02 0.581E+02 -.460E+02 0.553E+02 -.710E+02 0.126E+02 -.102E+02 0.126E+02 -.143E-02 -.121E-02 -.159E-02
0.255E+02 0.297E+02 -.510E+02 -.392E+02 -.396E+02 0.618E+02 0.133E+02 0.102E+02 -.113E+02 -.148E-02 0.174E-03 -.206E-02
-.579E+02 -.349E+02 -.698E+02 0.720E+02 0.416E+02 0.842E+02 -.141E+02 -.662E+01 -.142E+02 0.513E-02 0.631E-03 -.371E-02
-.464E+02 0.293E+02 0.640E+02 0.624E+02 -.391E+02 -.754E+02 -.151E+02 0.105E+02 0.124E+02 -.252E-02 0.243E-02 -.818E-02
-.164E+02 -.517E+02 -.864E+02 0.208E+02 0.646E+02 0.102E+03 -.442E+01 -.124E+02 -.153E+02 0.294E-02 0.462E-02 -.583E-03
-.296E+02 0.650E+02 0.439E+02 0.396E+02 -.837E+02 -.570E+02 -.959E+01 0.166E+02 0.144E+02 0.309E-02 0.315E-03 0.315E-02
0.441E+01 -.754E+02 0.603E+02 -.686E+01 0.910E+02 -.756E+02 0.192E+01 -.135E+02 0.162E+02 -.291E-03 0.314E-02 -.155E-02
-.149E+02 -.451E+01 -.475E+02 0.201E+02 -.813E+01 0.583E+02 -.567E+01 0.125E+02 -.111E+02 0.319E-04 -.121E-02 0.230E-02
0.388E+02 -.101E+03 0.635E+02 -.515E+02 0.116E+03 -.800E+02 0.141E+02 -.147E+02 0.159E+02 0.305E-02 -.981E-03 0.241E-02
0.406E+02 0.569E+01 -.728E+02 -.526E+02 -.134E+02 0.835E+02 0.117E+02 0.821E+01 -.110E+02 0.279E-02 0.209E-02 0.511E-02
-.856E+02 0.505E+02 0.431E+02 0.101E+03 -.628E+02 -.506E+02 -.145E+02 0.129E+02 0.816E+01 0.134E-02 0.250E-02 0.387E-02
0.102E+02 -.153E+02 0.237E+02 -.116E+02 0.173E+02 -.231E+02 0.143E+01 -.334E+01 -.841E-01 0.810E-03 0.247E-03 0.201E-03
0.943E+01 -.231E+02 0.181E+02 -.752E+01 0.247E+02 -.176E+02 -.375E+01 -.186E+01 -.462E+00 0.273E-03 0.597E-04 -.230E-03
0.194E+02 0.142E+02 -.201E+02 -.211E+02 -.163E+02 0.198E+02 0.195E+01 0.356E+01 0.241E+00 -.881E-03 -.129E-03 0.303E-03
0.246E+01 0.209E+01 -.234E+02 -.326E+01 -.537E+01 0.233E+02 0.162E+01 0.603E+01 -.156E+01 -.124E-03 -.120E-02 0.116E-02
0.743E+01 0.228E+01 -.242E+02 -.712E+01 -.579E+01 0.243E+02 0.133E+01 0.590E+01 -.173E+01 -.656E-03 -.115E-02 -.723E-03
-.167E+00 -.147E+02 0.229E+02 0.277E+01 0.160E+02 -.221E+02 -.414E+01 -.147E+01 0.175E+00 -.948E-04 -.882E-03 0.889E-03
-.433E+00 -.107E+01 -.200E+02 0.161E+01 0.400E+01 0.203E+02 -.223E+01 -.509E+01 -.191E+01 0.431E-03 -.225E-04 0.533E-03
-.437E+01 -.128E+02 0.200E+02 0.641E+01 0.145E+02 -.191E+02 -.292E+01 -.282E+01 -.948E+00 0.773E-03 -.180E-03 0.159E-02
-.225E+01 0.153E+02 -.300E+02 0.270E+01 -.236E+02 0.341E+02 0.244E+01 0.334E-01 0.198E+01 0.234E-03 0.112E-04 0.195E-03
0.201E+01 0.286E+02 -.863E+00 -.239E+01 -.312E+02 0.196E+01 -.276E+00 0.406E+01 -.184E+01 0.297E-03 -.193E-03 0.164E-03
0.381E+02 -.421E+01 -.146E+01 -.403E+02 0.450E+01 0.225E+01 0.398E+01 0.420E+00 -.160E+01 -.335E-03 -.265E-04 0.117E-03
0.482E+01 -.352E+02 0.199E+01 -.510E+01 0.380E+02 -.301E+01 -.235E+00 -.426E+01 0.159E+01 -.257E-03 -.201E-03 0.197E-03
0.110E+02 -.308E+02 0.488E+01 -.114E+02 0.320E+02 -.522E+01 0.277E+00 -.332E+01 0.179E+01 0.742E-04 -.222E-03 0.300E-03
0.189E+02 -.317E+02 0.111E+02 -.196E+02 0.337E+02 -.122E+02 0.619E+00 -.349E+01 0.222E+01 -.123E-03 -.247E-03 -.191E-03
0.353E+02 -.594E+01 -.233E+01 -.379E+02 0.622E+01 0.341E+01 0.396E+01 0.251E+00 -.195E+01 -.768E-04 -.208E-03 0.195E-03
-.983E+01 0.334E+02 0.895E+01 0.103E+02 -.353E+02 -.975E+01 -.267E+00 0.361E+01 0.203E+01 0.100E-03 -.629E-04 0.251E-03
0.379E+02 0.247E+01 0.146E+01 -.410E+02 -.264E+01 -.452E+00 0.433E+01 0.964E+00 -.134E+01 0.680E-04 -.125E-03 0.453E-03
0.137E+02 -.438E+02 0.175E+02 -.165E+02 0.601E+02 -.268E+02 0.119E+01 -.775E+01 0.442E+01 0.134E-03 -.207E-03 0.303E-03
-.130E+02 0.272E+01 0.317E+02 0.157E+02 -.317E+01 -.354E+02 -.340E+01 0.102E+01 0.377E+01 0.170E-03 0.956E-04 0.130E-03
0.914E+01 0.115E+02 0.297E+02 -.947E+01 -.140E+02 -.334E+02 0.783E+00 0.345E+01 0.368E+01 0.106E-04 -.341E-03 -.289E-03
-.102E+02 -.176E+01 -.331E+02 0.130E+02 0.213E+01 0.369E+02 -.339E+01 -.818E+00 -.390E+01 -.577E-03 -.359E-04 -.105E-03
-.165E+02 -.162E+02 -.288E+02 0.195E+02 0.177E+02 0.322E+02 -.364E+01 -.204E+01 -.316E+01 -.183E-03 -.209E-03 0.118E-03
-.155E+02 -.175E+02 -.268E+02 0.183E+02 0.193E+02 0.297E+02 -.362E+01 -.228E+01 -.277E+01 -.274E-07 -.173E-03 -.256E-03
0.882E+01 0.134E+02 0.321E+02 -.962E+01 -.165E+02 -.363E+02 0.118E+01 0.350E+01 0.385E+01 -.186E-03 -.112E-03 0.251E-03
0.172E+02 0.124E+02 -.283E+02 -.205E+02 -.140E+02 0.318E+02 0.382E+01 0.189E+01 -.320E+01 0.112E-03 -.304E-04 -.747E-04
0.361E+00 0.120E+02 0.359E+02 -.391E-01 -.144E+02 -.394E+02 0.733E-01 0.315E+01 0.391E+01 0.281E-03 -.693E-04 0.569E-03
-.146E+02 -.898E+01 -.286E+02 0.162E+02 0.979E+01 0.308E+02 -.322E+01 -.122E+01 -.299E+01 -.266E-03 -.255E-03 -.333E-03
-----------------------------------------------------------------------------------------------
0.343E+02 0.821E+01 -.175E+02 -.274E-12 0.444E-13 0.796E-12 -.343E+02 -.819E+01 0.174E+02 -.130E-02 -.816E-02 -.571E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.52633 1.37151 0.21427 -0.922865 -0.007675 0.156076
4.15102 0.94511 5.49377 -0.773926 0.958242 0.070638
1.04696 4.02173 1.86061 0.393454 -0.292626 -0.463824
3.48883 3.38169 3.61622 0.236077 1.028897 -0.515699
1.74208 1.37187 7.47847 0.585772 -0.309459 -0.431510
3.99468 0.79152 13.08277 -0.997212 -0.843650 0.649092
0.91033 3.95635 9.26936 1.195717 0.362443 -2.032934
3.34513 3.34532 11.09432 0.171320 1.009858 -0.672730
1.73229 6.47373 -0.06371 -0.767611 -0.004039 1.471289
4.10597 5.91675 5.34520 0.415924 0.964474 -0.310486
0.91625 8.83958 1.82936 0.134933 -0.447369 -1.219216
3.42798 8.30731 3.48577 -1.405103 1.103843 -0.779897
1.48690 6.41164 7.32051 -0.496333 0.229140 0.755098
4.13789 5.89389 12.73133 -0.376576 2.498658 0.428115
0.82925 8.80198 9.11148 -0.236931 -1.708781 0.810057
3.32535 8.26013 10.89337 0.070749 1.622415 -0.031413
1.46907 11.32988 0.01670 -2.155507 -1.511438 0.562982
4.06761 10.77255 5.38559 0.005806 -0.140504 -0.352265
0.70657 13.67501 1.99623 0.482655 -0.560835 -0.457196
3.33533 13.17875 3.60333 0.184269 0.036927 0.987007
1.50393 11.25431 7.36569 -1.210862 -1.135932 0.737688
4.01526 10.70216 12.74032 -0.449259 -0.269721 0.241426
1.05122 13.70214 9.33003 -0.507725 -1.705622 -0.097186
3.57048 13.08465 10.97343 0.285817 -0.760778 3.466106
6.52044 1.45657 0.21892 -1.137628 -0.470069 -0.601305
8.96414 0.95677 5.56965 -0.993259 0.431816 -0.361457
5.95036 4.09017 1.80928 1.037968 -1.176121 -0.802430
8.33449 3.43107 3.72266 1.190208 1.271364 -1.287771
6.57879 1.55273 7.42205 -0.802732 -0.233658 -1.426679
8.85176 0.77359 13.01232 -0.504280 -0.072759 0.609468
5.84505 4.02726 9.22389 0.718189 0.474793 -1.217017
8.21041 3.43449 11.14617 0.674536 0.965728 -1.319526
6.52628 6.54311 14.50141 -1.289008 -0.416827 1.282141
8.99236 5.89030 5.49552 0.154238 1.298416 0.573596
5.83147 8.93496 1.65414 -0.443288 -0.875205 -0.367762
8.31316 8.31419 3.69152 1.403168 1.002740 0.961978
6.44799 6.43810 7.21353 -0.604857 -0.265765 1.180761
9.10279 5.87042 12.88421 -1.010036 1.900846 0.519573
5.84493 8.87038 9.13081 -0.343341 -1.421466 -0.277191
8.23474 8.23590 10.99333 0.828099 1.855796 0.728841
6.42036 11.40464 -0.04955 -0.707424 -1.320910 -1.259833
8.87906 10.78726 5.53612 -0.370863 -0.135049 -0.843016
5.69219 13.77413 1.89239 1.458133 -0.550427 0.058421
8.18926 13.22512 3.69518 -0.138906 -0.488367 2.099281
6.46102 11.33951 7.35788 0.053265 -1.681906 -1.090692
8.80390 10.71226 12.81658 -0.532832 0.121211 -0.129078
5.83842 13.83265 9.18510 0.970498 -1.307001 -0.093817
8.38869 13.15220 10.95181 0.227201 -0.154175 1.663987
11.37814 1.43486 0.15180 -2.357152 0.988853 0.414648
13.83312 0.76735 5.59727 -0.463898 0.316961 -1.234308
10.90620 3.94291 1.90863 0.303933 -0.304603 0.681373
13.33700 3.32800 3.76431 -0.491670 1.553293 -0.995916
11.46761 1.64921 7.39568 -0.973364 -0.511061 -0.241459
13.75462 0.87054 13.02277 -0.795720 -0.478521 0.000381
10.71751 4.10422 9.30088 -0.132013 0.590734 -1.423811
13.07667 3.60049 11.15180 1.224896 0.812182 -0.534833
11.49544 6.45552 0.04971 -0.156452 -0.463916 1.751354
13.76133 5.79676 5.61727 -0.546402 1.826712 0.165237
10.78180 8.89527 1.87613 0.253758 -0.544733 -0.240661
13.19814 8.24964 3.74345 0.947023 1.487461 -1.095044
11.28420 6.51638 7.35568 -0.528620 -0.096993 1.075782
13.95422 5.95648 12.92959 0.065975 2.436579 0.843742
10.68138 8.91918 9.17946 0.207388 -0.927845 -0.377106
13.12028 8.29130 10.98269 1.405916 1.457696 -0.136204
11.22943 11.35342 0.00163 -0.982449 -1.097919 -0.756448
13.76334 10.68960 5.55548 -0.551763 0.594985 -0.672905
10.50103 13.70064 1.85295 0.350899 0.245178 0.245864
12.93576 13.16232 3.74440 0.570290 -0.654664 0.755979
11.36320 11.34359 7.36678 -0.890916 -2.765802 -1.244008
13.81105 10.74612 12.78846 -0.145052 0.627886 -1.183082
10.77164 13.80739 9.09572 0.854504 -1.510099 0.674692
13.31278 13.18053 10.96077 -0.708506 1.719653 0.695506
1.05735 0.45559 1.51695 0.388762 0.651039 -0.557640
3.75058 1.88576 4.18558 0.262020 -0.062872 0.285307
1.38112 2.95998 0.64446 -0.164357 -1.070316 -0.462398
3.81884 4.41395 4.86761 -0.327214 -1.040831 -0.416137
4.44586 3.75365 2.27913 -1.147027 -0.354180 0.938624
1.92503 3.55832 3.13602 1.737031 -0.197808 1.054852
3.30544 1.40221 6.85052 -0.801804 -0.309337 0.190500
1.60731 0.39663 8.82168 0.440041 0.115183 0.068630
1.32461 2.83345 8.05206 -0.638182 0.814869 0.613832
3.83950 4.38581 12.30656 -0.419669 -1.369970 -0.355356
4.41317 3.55293 9.80366 -1.092145 -0.340261 0.526412
1.84330 3.74557 10.54806 1.310063 -0.154522 0.959617
3.03157 0.94362 -0.24517 0.099465 -0.223690 -0.752214
0.52829 1.06584 13.62333 0.714905 0.414592 0.199793
1.52991 5.46273 1.26801 -0.061447 0.160659 -0.619698
3.85655 6.82361 3.95175 0.441780 -0.444032 0.457916
1.15450 7.90844 0.47542 0.179164 -0.068446 0.204711
3.57567 9.30860 4.79387 0.439378 -0.003041 0.267772
4.23801 8.91818 2.17580 0.420856 -0.305762 0.016430
1.82678 8.25255 3.00423 2.335724 -0.121360 1.473591
0.56786 5.79377 6.13730 0.022739 -0.068970 -0.598618
1.31019 5.43571 8.63203 -0.119236 -0.949351 0.148502
3.77255 6.81008 11.37747 0.593198 -1.602891 1.139856
0.80682 7.84241 7.79223 0.282607 -0.303381 -0.024636
3.46054 9.24247 12.23506 0.202552 -0.188631 -0.168144
4.27707 8.80501 9.65105 0.589776 -0.076696 -0.060691
1.80559 8.22026 10.30944 0.086158 0.118815 -0.009620
3.24217 6.49606 14.05360 0.713911 -0.878054 -0.784359
0.79085 6.02241 13.43815 -1.242659 -0.418677 -1.049366
1.34865 10.32043 1.32182 0.102188 0.317621 -0.191809
3.90414 11.70737 4.02556 -0.148162 0.310368 0.039560
0.83202 12.71349 0.65832 -0.063665 0.324069 0.110746
3.78989 14.17404 4.90081 -0.423414 -0.189432 -0.206560
4.13160 13.66393 2.29470 0.159257 0.115569 -0.570356
1.73277 13.15832 3.19787 0.569555 0.399471 0.260559
0.58457 10.70040 6.10062 -0.109781 0.477551 -0.038819
1.38379 10.19335 8.63249 0.731560 1.636974 -0.922062
4.03555 11.53690 11.33007 -0.293963 1.597736 -0.716784
0.95481 12.60217 8.07520 -0.016225 1.598917 0.832638
4.08228 13.99250 12.38115 -0.706939 -0.610161 -0.754590
4.28741 13.66891 9.70447 1.829557 0.839859 -1.902074
1.98635 13.10934 10.60571 -0.879870 0.759234 -0.657361
0.58141 10.62198 13.46796 0.051029 0.708396 0.402023
6.00587 0.59123 1.50445 0.054040 -0.204059 -0.042861
8.41247 1.92886 4.32056 0.301290 -0.358804 0.445507
6.54871 2.99510 0.68967 -0.432419 0.507972 0.227699
8.80494 4.40070 4.96468 -0.590515 -1.097990 -0.223591
9.38045 3.67285 2.40539 -1.182963 -0.055660 0.929660
6.85853 3.91133 3.15494 0.782397 -0.189820 0.564729
8.09724 1.20462 6.95355 -0.341745 0.150146 0.019096
5.66663 1.20259 6.01552 0.872501 0.083987 0.878033
6.09784 0.61608 8.66886 -0.048033 -0.498079 0.307728
6.43501 3.06813 7.99352 -0.364214 -0.312141 0.103370
8.78785 4.36777 12.39080 -0.350324 -0.610152 -0.073583
9.27328 3.59997 9.83687 -0.565273 -0.319454 0.562736
6.81319 4.02896 10.51013 0.679443 -0.046300 0.778772
7.95161 0.91797 -0.29913 0.169059 -0.269709 -0.670609
5.42107 1.25379 13.66182 1.350311 0.286121 0.594809
6.06020 5.50613 1.04216 0.453823 0.921100 -0.574805
8.84132 6.86272 4.20636 -0.074133 -0.143644 -0.077882
6.06327 8.03488 0.25458 -0.025166 0.137856 0.536218
8.44633 9.29542 5.02488 -0.114510 -0.073804 -0.126340
9.26159 8.93160 2.49112 0.333578 -0.315523 -0.362283
8.00182 6.31768 6.76773 0.586283 -0.366467 -0.162418
5.68941 6.01827 5.83835 -0.770135 0.012042 -0.647104
5.88605 5.51017 8.49755 0.286324 -0.231908 -0.321970
8.77967 6.82519 11.53833 0.401446 -1.254539 0.875077
6.04258 7.93561 7.75659 0.199480 0.253459 0.347911
8.31227 9.22958 12.34012 0.059450 -0.169400 -0.379793
9.16863 8.84314 9.78419 0.258485 -0.074507 -0.052777
6.74368 8.26109 10.36770 -0.416000 0.037393 -0.217374
8.08345 6.44044 14.14893 1.662158 -0.910103 -1.159360
5.72099 6.12203 13.16053 -1.258512 -0.446234 -0.640097
6.28588 10.43795 1.25380 -0.095255 -0.110064 0.272300
8.61430 11.71393 4.19485 -0.278670 0.732495 -0.019736
5.97725 12.85505 0.52910 -0.108476 0.619934 0.322056
8.66189 14.17469 5.00727 -0.170394 0.053647 -0.459550
8.95680 13.67658 2.38807 1.382731 0.337617 -1.362708
6.62111 13.30673 3.20677 -0.566978 0.261362 -0.320702
7.98848 11.32619 6.79235 -0.459693 0.026556 0.533579
5.58115 10.75445 6.04437 0.285307 0.363449 0.292033
6.25563 10.36352 8.66742 0.038181 0.343016 -0.154442
8.65377 11.60358 11.42370 -0.091180 0.505651 0.008142
6.07347 12.80829 7.88057 -0.437610 1.337881 0.806537
8.88488 13.99774 12.32929 -0.469479 -0.276303 -0.526797
9.23013 13.60332 9.64795 1.155414 0.359696 -0.650682
6.83163 13.40905 10.46326 -0.393787 0.335164 -0.422143
7.89826 11.35889 14.03986 0.212988 0.111224 -0.182273
5.50632 10.75806 13.39576 0.793078 0.385814 1.030771
10.85983 0.51106 1.41448 0.307292 -0.007445 -0.149917
13.73343 1.86408 4.30122 0.371133 -0.908828 0.722967
11.33004 3.04178 0.63962 -0.012730 -2.372494 -1.567573
13.39902 4.34926 5.06798 -0.176048 -1.220775 -0.537820
14.27224 3.90933 2.46969 -0.810526 -0.358402 0.682394
11.79020 3.39863 3.18092 1.057561 0.192811 0.518462
12.98991 1.42063 6.85318 -0.174128 -0.077269 0.215784
10.46868 1.32255 6.08238 0.584929 0.120284 0.328707
11.08709 0.58931 8.61958 0.074881 0.297150 -0.188975
11.28826 3.13349 8.05865 -0.178047 -0.200927 0.330532
13.61988 4.48634 12.45550 -0.709801 -1.925807 -0.858954
14.14318 3.87188 9.83906 -1.516489 -0.537788 0.837620
11.63077 4.15030 10.63106 0.800038 -0.063219 0.357890
12.84653 1.02895 -0.31199 0.731147 -0.315584 -0.715507
10.31891 1.20163 13.57110 1.159422 0.250749 0.418913
11.22102 5.45501 1.39414 0.259950 0.771987 -0.908180
13.60581 6.81534 4.30474 0.165011 -1.215271 0.583390
10.98037 7.90832 0.55970 -0.072127 0.386923 0.445641
13.29612 9.22466 5.04080 0.367461 0.364913 0.343929
14.16893 8.83747 2.48488 -0.955582 -0.605602 0.615713
11.72896 8.33520 3.09333 -0.637401 0.111703 -0.251889
12.84160 6.32881 6.92051 0.706865 -0.458535 -0.463154
10.52563 6.07672 6.01449 -0.893037 -0.384398 -0.648757
10.71668 5.62912 8.64565 0.460918 -0.980564 0.000483
13.68120 6.90594 11.58788 0.024781 -0.848326 0.451943
10.83907 8.01855 7.80837 0.380728 0.052106 0.165673
13.22055 9.31497 12.26812 0.225044 0.394412 0.176275
14.04984 8.87531 9.72060 -0.209762 -0.437099 0.718882
11.64342 8.30428 10.36709 -0.675711 -0.067081 -0.088191
13.04176 6.50300 14.24194 0.296010 -0.715098 -0.677460
10.62248 6.00397 13.49646 -1.377830 -0.460573 -1.170823
11.18493 10.38382 1.32693 0.041585 -0.292064 0.012421
13.45230 11.68723 4.25709 0.059478 -0.033615 0.310503
10.64725 12.78568 0.52216 -0.313301 0.236869 0.154060
13.07712 14.11247 5.06406 0.132386 0.932188 0.204356
13.91804 13.66099 2.55381 0.367043 0.071045 -0.299675
11.44263 13.17264 3.11582 -0.450686 0.235756 -0.463990
12.88059 11.18570 6.83183 0.044636 0.033444 0.228282
10.40538 10.80732 6.06781 0.957696 0.671342 1.026169
11.11083 10.40393 8.69896 -0.066212 0.486118 -0.022541
13.77861 11.72230 11.34469 0.399758 -2.084133 1.288222
11.03190 12.82301 7.78603 -0.535072 2.174784 0.977649
13.64384 14.09088 12.34861 -0.408007 -0.188140 -0.285936
14.19895 13.83105 9.78317 1.482149 0.424806 -0.535528
11.77035 13.30489 10.36470 -0.256960 0.484315 -0.283227
10.28740 10.68744 13.47370 0.806226 0.607747 0.726436
0.84838 0.42213 6.13724 0.042059 -1.289881 0.477881
3.11023 1.64386 11.73882 -1.840816 -0.266047 0.093126
3.20178 6.74540 6.71841 0.164107 1.445547 -0.016959
3.12602 11.58598 6.72824 0.825767 2.752054 -1.634431
3.03572 11.63025 14.02625 1.640688 2.390011 -1.627376
7.93926 1.71768 11.70628 -1.539076 -0.110015 0.976266
6.69011 8.04629 3.01539 -1.045752 -2.160923 -1.581218
12.89371 1.84895 11.66256 -0.874276 -1.140285 -0.012306
12.83023 11.75265 13.97499 2.888693 -8.203198 6.118753
0.90707 14.09157 6.64285 -0.650873 1.492424 -0.743592
2.01958 1.55418 12.20492 1.717499 0.710167 -0.800485
3.24464 7.82905 6.28536 -0.513581 -1.393614 0.561741
2.98444 12.64083 6.11126 -0.153480 -2.102607 1.449794
2.81473 12.59147 13.36179 -0.013209 -1.493172 1.168367
6.89403 1.67587 12.24647 1.412269 0.528680 -0.869196
6.79839 7.02420 2.39865 0.182299 1.673094 1.227416
11.81179 1.62439 12.02295 1.220590 0.792359 -0.331971
12.69293 12.53264 13.51468 -1.698725 8.544059 -4.889534
1.57863 0.23445 5.31595 -0.710370 0.565797 0.007276
2.96937 0.88334 10.92804 0.458431 0.897243 0.067053
3.92833 6.88872 7.55143 -0.593416 -0.451051 -0.040171
3.89958 11.98882 7.41690 -0.620078 -0.509010 0.278087
3.83541 12.10713 14.65482 -0.825073 -0.517382 0.064134
7.72292 0.99535 10.90135 0.376335 0.488136 -0.292838
5.89111 7.69064 3.69087 0.567388 0.369801 0.355219
12.90011 1.14769 10.77832 0.395861 0.840003 0.336970
13.64998 12.04013 0.02304 -1.567993 -0.403270 -0.785132
-----------------------------------------------------------------------------------
total drift: -0.047749 0.008908 -0.061227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1763.3770266866 eV
energy without entropy= -1763.6245308420 energy(sigma->0) = -1763.45952807
d Force = 0.4757149E+01[-0.618E+01, 0.157E+02] d Energy = 0.4407387E+01 0.350E+00
d Force =-0.1617857E+03[-0.190E+03,-0.133E+03] d Ewald =-0.1622714E+03 0.486E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -4.407387 1 .order -4.757149 -15.698083 6.183784
(g-gl).g = 0.168E+02 g.g = 0.212E+02 gl.gl = 0.343E+02
g(Force) = 0.212E+02 g(Stress)= 0.000E+00 ortho = 0.294E+00
gamma = 0.49172
trial = 0.73697
opt step = 0.51378 (harmonic = 0.52870) maximal distance =0.06443608
next E = -1764.323112 (d E = -5.35347)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.6106492E+00 (-0.2508744E+02)
number of electron 1152.0000011 magnetization
augmentation part 78.7180017 magnetization
free energy = -0.176398767547E+04 energy without entropy= -0.176423648422E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4272100E+00 (-0.5939476E+00)
number of electron 1152.0000012 magnetization
augmentation part 78.7956734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8994
0.8994
free energy = -0.176441488544E+04 energy without entropy= -0.176465439206E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7402416E-01 (-0.2830219E-01)
number of electron 1152.0000011 magnetization
augmentation part 78.7557726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
1.0731 1.0731
free energy = -0.176434086128E+04 energy without entropy= -0.176458449790E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1981407E-01 (-0.2133345E-01)
number of electron 1152.0000012 magnetization
augmentation part 78.7352039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
1.9517 1.0188 0.4897
free energy = -0.176432104721E+04 energy without entropy= -0.176455903294E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1207949E-01 (-0.1398542E-01)
number of electron 1152.0000012 magnetization
augmentation part 78.7253041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
2.0728 0.9239 0.9239 0.4482
free energy = -0.176430896772E+04 energy without entropy= -0.176454696583E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2421691E-03 (-0.3212111E-02)
number of electron 1152.0000012 magnetization
augmentation part 78.7277587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
2.1626 1.1349 1.1349 0.4419 0.4419
free energy = -0.176430920989E+04 energy without entropy= -0.176454580430E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6984096E-03 (-0.7596929E-03)
number of electron 1152.0000012 magnetization
augmentation part 78.7337527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
2.3436 1.2117 1.2117 0.6885 0.4693 0.4693
free energy = -0.176430851148E+04 energy without entropy= -0.176454314615E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1664431E-03 (-0.1322430E-03)
number of electron 1152.0000012 magnetization
augmentation part 78.7332156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
2.4149 1.3223 1.3223 0.9088 0.9088 0.4484 0.4484
free energy = -0.176430834503E+04 energy without entropy= -0.176454221178E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1797487E-03 (-0.3806640E-04)
number of electron 1152.0000012 magnetization
augmentation part 78.7337988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
2.5958 1.6682 1.2678 0.9919 0.9919 0.7279 0.4530 0.4530
free energy = -0.176430816529E+04 energy without entropy= -0.176454107002E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.8357404E-04 (-0.3297203E-04)
number of electron 1152.0000012 magnetization
augmentation part 78.7334073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.6755 1.8060 1.2683 0.9296 0.9296 0.8277 0.4512 0.4512 0.5612
free energy = -0.176430808171E+04 energy without entropy= -0.176453987378E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2553049E-04 (-0.1806449E-04)
number of electron 1152.0000012 magnetization
augmentation part 78.7334283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
2.7063 1.8531 1.2508 0.8985 0.8985 0.9001 0.5659 0.4498 0.4498 0.3049
free energy = -0.176430805618E+04 energy without entropy= -0.176453939201E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.2027513E-04 (-0.2430504E-05)
number of electron 1152.0000012 magnetization
augmentation part 78.7334258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
2.7567 2.0829 1.2472 1.2472 0.9472 0.9472 0.9593 0.4521 0.4521 0.6493
0.5580
free energy = -0.176430803591E+04 energy without entropy= -0.176453907703E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.4561993E-04 (-0.4089218E-05)
number of electron 1152.0000012 magnetization
augmentation part 78.7334598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
3.2688 2.4507 1.6570 1.3429 0.9409 0.9409 0.8207 0.8207 0.4520 0.4520
0.5567 0.5567
free energy = -0.176430799029E+04 energy without entropy= -0.176453804614E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1927176E-04 (-0.5986423E-05)
number of electron 1152.0000012 magnetization
augmentation part 78.7334235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
3.6157 2.5355 1.6539 1.3631 0.8932 0.8932 0.8696 0.8696 0.8547 0.4517
0.4517 0.5495 0.5495
free energy = -0.176430797101E+04 energy without entropy= -0.176453733386E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.4770685E-05 (-0.5237756E-05)
number of electron 1152.0000012 magnetization
augmentation part 78.7334235 magnetization
free energy = -0.176430796624E+04 energy without entropy= -0.176453699474E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.9893 2 -88.1146 3 -87.7133 4 -87.9305 5 -87.6476
6 -87.6658 7 -87.8407 8 -87.6843 9 -87.7213 10 -87.4484
11 -87.3992 12 -87.7677 13 -87.1920 14 -88.0322 15 -87.3898
16 -87.7041 17 -87.2958 18 -87.4738 19 -87.8721 20 -88.0754
21 -87.3418 22 -87.3216 23 -88.0154 24 -88.0660 25 -87.8386
26 -88.0020 27 -87.8343 28 -87.8716 29 -88.0821 30 -87.5054
31 -87.8995 32 -87.5778 33 -87.7792 34 -87.5435 35 -87.3951
36 -87.0830 37 -87.8601 38 -88.1208 39 -87.9209 40 -87.7692
41 -87.8200 42 -87.5417 43 -87.9783 44 -87.7465 45 -87.9557
46 -87.7139 47 -88.3260 48 -88.0194 49 -87.8191 50 -87.5729
51 -87.4836 52 -87.7674 53 -88.0864 54 -87.6234 55 -87.7794
56 -87.6182 57 -87.7389 58 -87.6735 59 -87.5722 60 -87.4870
61 -87.5165 62 -87.8906 63 -87.6412 64 -87.6536 65 -87.2331
66 -87.6365 67 -87.7153 68 -87.6851 69 -87.6428 70 -87.3980
71 -88.0785 72 -87.7675 73 -73.5582 74 -73.6605 75 -73.5339
76 -73.5999 77 -73.6131 78 -73.4639 79 -73.3793 80 -73.7648
81 -73.5264 82 -73.7383 83 -73.6489 84 -73.5121 85 -73.4490
86 -73.6975 87 -73.3803 88 -73.5743 89 -73.1218 90 -73.5853
91 -73.4134 92 -73.3107 93 -73.3268 94 -73.2395 95 -73.5238
96 -73.1879 97 -73.3444 98 -73.5441 99 -73.4137 100 -73.5955
101 -73.4618 102 -73.1329 103 -73.3768 104 -73.5007 105 -73.8397
106 -73.7515 107 -73.7661 108 -73.4822 109 -73.3990 110 -73.4798
111 -73.5524 112 -73.5261 113 -74.0311 114 -73.8479 115 -73.2645
116 -73.5971 117 -73.5701 118 -73.4856 119 -73.4582 120 -73.1732
121 -73.4748 122 -73.5634 123 -73.5888 124 -74.0246 125 -73.6900
126 -73.6779 127 -73.3951 128 -73.4411 129 -73.4472 130 -73.6808
131 -73.6024 132 -73.1994 133 -73.2916 134 -73.0424 135 -73.2741
136 -73.5755 137 -73.4160 138 -73.4293 139 -73.6066 140 -73.4228
141 -73.2728 142 -73.4572 143 -73.6360 144 -73.4799 145 -73.5149
146 -73.5144 147 -73.2162 148 -73.8163 149 -73.4077 150 -73.4983
151 -73.5641 152 -73.4977 153 -73.4267 154 -73.6755 155 -73.4541
156 -73.9637 157 -73.3897 158 -73.7580 159 -73.8907 160 -73.4349
161 -73.2805 162 -73.4558 163 -73.4035 164 -73.3052 165 -73.3845
166 -73.3714 167 -73.0328 168 -73.5487 169 -73.5929 170 -73.7767
171 -73.5956 172 -73.5946 173 -73.5287 174 -73.5983 175 -73.5304
176 -73.5118 177 -73.2490 178 -73.3560 179 -73.2049 180 -73.2744
181 -73.2630 182 -73.2731 183 -73.3780 184 -73.2964 185 -73.3182
186 -73.5895 187 -73.1732 188 -73.3629 189 -73.3427 190 -73.5215
191 -73.4827 192 -73.6520 193 -73.2890 194 -73.2521 195 -73.3854
196 -73.3443 197 -73.5888 198 -73.6170 199 -73.4115 200 -73.2915
201 -73.3956 202 -73.3671 203 -73.6339 204 -73.3997 205 -73.5533
206 -73.5298 207 -73.2286 208 -51.1726 209 -51.2407 210 -51.0571
211 -51.0744 212 -50.9827 213 -51.1494 214 -50.9182 215 -51.3022
216 -50.6786 217 -34.9727 218 -34.9999 219 -34.8926 220 -35.1220
221 -35.1035 222 -35.1290 223 -34.9359 224 -35.0314 225 -36.4762
226 -35.1316 227 -35.1903 228 -35.0227 229 -35.1438 230 -34.9223
231 -35.1999 232 -35.0555 233 -35.0954 234 -34.5436
E-fermi : 0.3656 XC(G=0): -8.4915 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1538 2.00000
2 -18.9917 2.00000
3 -18.9034 2.00000
4 -18.8550 2.00000
5 -18.8284 2.00000
6 -18.8001 2.00000
7 -18.7547 2.00000
8 -18.7283 2.00000
9 -18.7202 2.00000
10 -18.7047 2.00000
11 -18.6698 2.00000
12 -18.6470 2.00000
13 -18.6298 2.00000
14 -18.6174 2.00000
15 -18.5943 2.00000
16 -18.5793 2.00000
17 -18.5480 2.00000
18 -18.5356 2.00000
19 -18.5161 2.00000
20 -18.4994 2.00000
21 -18.4888 2.00000
22 -18.4528 2.00000
23 -18.4467 2.00000
24 -18.4095 2.00000
25 -18.3773 2.00000
26 -18.3618 2.00000
27 -18.3548 2.00000
28 -18.3254 2.00000
29 -18.2624 2.00000
30 -18.2499 2.00000
31 -18.2163 2.00000
32 -18.1902 2.00000
33 -18.1603 2.00000
34 -18.1530 2.00000
35 -18.1300 2.00000
36 -18.0969 2.00000
37 -18.0789 2.00000
38 -18.0205 2.00000
39 -18.0085 2.00000
40 -17.9901 2.00000
41 -17.9616 2.00000
42 -17.9454 2.00000
43 -17.8815 2.00000
44 -17.8595 2.00000
45 -17.8475 2.00000
46 -17.8125 2.00000
47 -17.7932 2.00000
48 -17.7794 2.00000
49 -17.7390 2.00000
50 -17.7243 2.00000
51 -17.7128 2.00000
52 -17.6854 2.00000
53 -17.6644 2.00000
54 -17.6261 2.00000
55 -17.6201 2.00000
56 -17.6094 2.00000
57 -17.5910 2.00000
58 -17.5861 2.00000
59 -17.5606 2.00000
60 -17.5467 2.00000
61 -17.5447 2.00000
62 -17.5237 2.00000
63 -17.5081 2.00000
64 -17.4784 2.00000
65 -17.4625 2.00000
66 -17.4307 2.00000
67 -17.4044 2.00000
68 -17.3821 2.00000
69 -17.3662 2.00000
70 -17.3589 2.00000
71 -17.3291 2.00000
72 -17.3082 2.00000
73 -17.2956 2.00000
74 -17.2745 2.00000
75 -17.2559 2.00000
76 -17.2433 2.00000
77 -17.2311 2.00000
78 -17.2147 2.00000
79 -17.2059 2.00000
80 -17.1976 2.00000
81 -17.1895 2.00000
82 -17.1787 2.00000
83 -17.1709 2.00000
84 -17.1628 2.00000
85 -17.1601 2.00000
86 -17.1532 2.00000
87 -17.1499 2.00000
88 -17.1468 2.00000
89 -17.1357 2.00000
90 -17.1258 2.00000
91 -17.1183 2.00000
92 -17.1160 2.00000
93 -17.1067 2.00000
94 -17.0990 2.00000
95 -17.0946 2.00000
96 -17.0842 2.00000
97 -17.0728 2.00000
98 -17.0644 2.00000
99 -17.0589 2.00000
100 -17.0538 2.00000
101 -17.0443 2.00000
102 -17.0409 2.00000
103 -17.0306 2.00000
104 -17.0159 2.00000
105 -17.0120 2.00000
106 -16.9960 2.00000
107 -16.9891 2.00000
108 -16.9858 2.00000
109 -16.9856 2.00000
110 -16.9763 2.00000
111 -16.9761 2.00000
112 -16.9689 2.00000
113 -16.9642 2.00000
114 -16.9580 2.00000
115 -16.9527 2.00000
116 -16.9508 2.00000
117 -16.9369 2.00000
118 -16.9332 2.00000
119 -16.9201 2.00000
120 -16.9194 2.00000
121 -16.9107 2.00000
122 -16.9003 2.00000
123 -16.8957 2.00000
124 -16.8926 2.00000
125 -16.8878 2.00000
126 -16.8829 2.00000
127 -16.8325 2.00000
128 -16.8293 2.00000
129 -16.8088 2.00000
130 -16.8047 2.00000
131 -16.8002 2.00000
132 -16.7498 2.00000
133 -16.7013 2.00000
134 -16.6797 2.00000
135 -16.6467 2.00000
136 -10.6129 2.00000
137 -10.5210 2.00000
138 -10.4772 2.00000
139 -10.4402 2.00000
140 -10.4107 2.00000
141 -10.3727 2.00000
142 -10.3585 2.00000
143 -10.2946 2.00000
144 -10.2921 2.00000
145 -9.0550 2.00000
146 -8.6656 2.00000
147 -8.5989 2.00000
148 -8.5601 2.00000
149 -8.4837 2.00000
150 -8.4604 2.00000
151 -8.3623 2.00000
152 -8.2955 2.00000
153 -8.2607 2.00000
154 -8.2322 2.00000
155 -8.1952 2.00000
156 -8.1542 2.00000
157 -8.1498 2.00000
158 -8.0920 2.00000
159 -8.0335 2.00000
160 -8.0223 2.00000
161 -8.0080 2.00000
162 -7.9842 2.00000
163 -7.8797 2.00000
164 -7.8412 2.00000
165 -7.8121 2.00000
166 -7.7413 2.00000
167 -7.7076 2.00000
168 -7.6936 2.00000
169 -7.6451 2.00000
170 -7.6055 2.00000
171 -7.5763 2.00000
172 -7.5563 2.00000
173 -7.4929 2.00000
174 -7.4435 2.00000
175 -7.3702 2.00000
176 -7.1658 2.00000
177 -7.1192 2.00000
178 -7.1166 2.00000
179 -7.0836 2.00000
180 -7.0490 2.00000
181 -7.0064 2.00000
182 -6.9469 2.00000
183 -6.9077 2.00000
184 -6.8872 2.00000
185 -6.8192 2.00000
186 -6.5656 2.00000
187 -6.5286 2.00000
188 -6.4999 2.00000
189 -6.4089 2.00000
190 -6.3920 2.00000
191 -6.3739 2.00000
192 -6.3617 2.00000
193 -6.3392 2.00000
194 -6.3176 2.00000
195 -6.2874 2.00000
196 -6.2618 2.00000
197 -6.1913 2.00000
198 -6.1622 2.00000
199 -6.1428 2.00000
200 -6.0929 2.00000
201 -6.0797 2.00000
202 -6.0250 2.00000
203 -5.9775 2.00000
204 -5.9553 2.00000
205 -5.9368 2.00000
206 -5.8820 2.00000
207 -5.8703 2.00000
208 -5.8414 2.00000
209 -5.8150 2.00000
210 -5.7663 2.00000
211 -5.7046 2.00000
212 -5.6923 2.00000
213 -5.5872 2.00000
214 -5.5740 2.00000
215 -5.5396 2.00000
216 -5.5296 2.00000
217 -5.4212 2.00000
218 -5.3640 2.00000
219 -5.3334 2.00000
220 -5.3037 2.00000
221 -5.2812 2.00000
222 -5.2652 2.00000
223 -5.2549 2.00000
224 -5.2416 2.00000
225 -5.2161 2.00000
226 -5.2113 2.00000
227 -5.1907 2.00000
228 -5.1867 2.00000
229 -5.1631 2.00000
230 -5.1394 2.00000
231 -5.1287 2.00000
232 -5.1209 2.00000
233 -5.1059 2.00000
234 -5.0929 2.00000
235 -5.0874 2.00000
236 -5.0775 2.00000
237 -5.0673 2.00000
238 -5.0584 2.00000
239 -5.0434 2.00000
240 -5.0253 2.00000
241 -5.0164 2.00000
242 -5.0004 2.00000
243 -4.9955 2.00000
244 -4.9938 2.00000
245 -4.9802 2.00000
246 -4.9726 2.00000
247 -4.9696 2.00000
248 -4.9440 2.00000
249 -4.9404 2.00000
250 -4.9343 2.00000
251 -4.9295 2.00000
252 -4.9211 2.00000
253 -4.9018 2.00000
254 -4.8978 2.00000
255 -4.8887 2.00000
256 -4.8800 2.00000
257 -4.8624 2.00000
258 -4.8515 2.00000
259 -4.8477 2.00000
260 -4.8368 2.00000
261 -4.8320 2.00000
262 -4.8221 2.00000
263 -4.8124 2.00000
264 -4.8091 2.00000
265 -4.7970 2.00000
266 -4.7861 2.00000
267 -4.7798 2.00000
268 -4.7710 2.00000
269 -4.7559 2.00000
270 -4.7392 2.00000
271 -4.7316 2.00000
272 -4.7121 2.00000
273 -4.7023 2.00000
274 -4.6899 2.00000
275 -4.6713 2.00000
276 -4.6599 2.00000
277 -4.6317 2.00000
278 -4.6035 2.00000
279 -4.5685 2.00000
280 -3.6792 2.00000
281 -3.6043 2.00000
282 -3.5768 2.00000
283 -3.5210 2.00000
284 -3.5120 2.00000
285 -3.5087 2.00000
286 -3.4629 2.00000
287 -3.4284 2.00000
288 -3.3842 2.00000
289 -3.3578 2.00000
290 -3.3479 2.00000
291 -3.3224 2.00000
292 -3.3190 2.00000
293 -3.2985 2.00000
294 -3.2757 2.00000
295 -3.1983 2.00000
296 -3.1927 2.00000
297 -3.1129 2.00000
298 -3.0790 2.00000
299 -3.0519 2.00000
300 -3.0101 2.00000
301 -2.9727 2.00000
302 -2.9359 2.00000
303 -2.9276 2.00000
304 -2.9190 2.00000
305 -2.8964 2.00000
306 -2.8906 2.00000
307 -2.8723 2.00000
308 -2.8581 2.00000
309 -2.8380 2.00000
310 -2.8098 2.00000
311 -2.7997 2.00000
312 -2.7914 2.00000
313 -2.7779 2.00000
314 -2.7642 2.00000
315 -2.7446 2.00000
316 -2.7374 2.00000
317 -2.7246 2.00000
318 -2.7137 2.00000
319 -2.7011 2.00000
320 -2.6897 2.00000
321 -2.6692 2.00000
322 -2.6574 2.00000
323 -2.6412 2.00000
324 -2.6329 2.00000
325 -2.6219 2.00000
326 -2.5970 2.00000
327 -2.5870 2.00000
328 -2.5697 2.00000
329 -2.5627 2.00000
330 -2.5545 2.00000
331 -2.5436 2.00000
332 -2.5292 2.00000
333 -2.5132 2.00000
334 -2.4945 2.00000
335 -2.4799 2.00000
336 -2.4734 2.00000
337 -2.4561 2.00000
338 -2.4479 2.00000
339 -2.4394 2.00000
340 -2.4277 2.00000
341 -2.4273 2.00000
342 -2.4186 2.00000
343 -2.3927 2.00000
344 -2.3745 2.00000
345 -2.3626 2.00000
346 -2.3518 2.00000
347 -2.3388 2.00000
348 -2.3346 2.00000
349 -2.3275 2.00000
350 -2.3161 2.00000
351 -2.3058 2.00000
352 -2.2990 2.00000
353 -2.2834 2.00000
354 -2.2699 2.00000
355 -2.2655 2.00000
356 -2.2567 2.00000
357 -2.2478 2.00000
358 -2.2275 2.00000
359 -2.2234 2.00000
360 -2.2082 2.00000
361 -2.1896 2.00000
362 -2.1880 2.00000
363 -2.1735 2.00000
364 -2.1460 2.00000
365 -2.1400 2.00000
366 -2.1129 2.00000
367 -2.0970 2.00000
368 -2.0839 2.00000
369 -2.0814 2.00000
370 -2.0751 2.00000
371 -2.0497 2.00000
372 -2.0219 2.00000
373 -2.0167 2.00000
374 -2.0016 2.00000
375 -1.9870 2.00000
376 -1.9706 2.00000
377 -1.9584 2.00000
378 -1.9447 2.00000
379 -1.9353 2.00000
380 -1.9221 2.00000
381 -1.9186 2.00000
382 -1.9036 2.00000
383 -1.8899 2.00000
384 -1.8808 2.00000
385 -1.8719 2.00000
386 -1.8635 2.00000
387 -1.8546 2.00000
388 -1.8469 2.00000
389 -1.8394 2.00000
390 -1.8259 2.00000
391 -1.8208 2.00000
392 -1.8097 2.00000
393 -1.8033 2.00000
394 -1.7968 2.00000
395 -1.7804 2.00000
396 -1.7687 2.00000
397 -1.7575 2.00000
398 -1.7524 2.00000
399 -1.7490 2.00000
400 -1.7261 2.00000
401 -1.7169 2.00000
402 -1.7108 2.00000
403 -1.7002 2.00000
404 -1.6912 2.00000
405 -1.6892 2.00000
406 -1.6760 2.00000
407 -1.6720 2.00000
408 -1.6519 2.00000
409 -1.6468 2.00000
410 -1.6285 2.00000
411 -1.6231 2.00000
412 -1.6103 2.00000
413 -1.6022 2.00000
414 -1.5943 2.00000
415 -1.5895 2.00000
416 -1.5779 2.00000
417 -1.5709 2.00000
418 -1.5620 2.00000
419 -1.5427 2.00000
420 -1.5345 2.00000
421 -1.5294 2.00000
422 -1.5168 2.00000
423 -1.5092 2.00000
424 -1.5049 2.00000
425 -1.4906 2.00000
426 -1.4826 2.00000
427 -1.4735 2.00000
428 -1.4643 2.00000
429 -1.4490 2.00000
430 -1.4394 2.00000
431 -1.4312 2.00000
432 -1.4267 2.00000
433 -1.4116 2.00000
434 -1.4078 2.00000
435 -1.3965 2.00000
436 -1.3758 2.00000
437 -1.3596 2.00000
438 -1.3546 2.00000
439 -1.3415 2.00000
440 -1.3355 2.00000
441 -1.3240 2.00000
442 -1.3131 2.00000
443 -1.3046 2.00000
444 -1.2893 2.00000
445 -1.2830 2.00000
446 -1.2697 2.00000
447 -1.2606 2.00000
448 -1.2466 2.00000
449 -1.2409 2.00000
450 -1.2266 2.00000
451 -1.2190 2.00000
452 -1.2040 2.00000
453 -1.1951 2.00000
454 -1.1883 2.00000
455 -1.1800 2.00000
456 -1.1757 2.00000
457 -1.1626 2.00000
458 -1.1422 2.00000
459 -1.1385 2.00000
460 -1.1341 2.00000
461 -1.1266 2.00000
462 -1.1063 2.00000
463 -1.1019 2.00000
464 -1.0961 2.00000
465 -1.0828 2.00000
466 -1.0757 2.00000
467 -1.0559 2.00000
468 -1.0467 2.00000
469 -1.0341 2.00000
470 -1.0234 2.00000
471 -1.0126 2.00000
472 -1.0120 2.00000
473 -0.9925 2.00000
474 -0.9850 2.00000
475 -0.9789 2.00000
476 -0.9762 2.00000
477 -0.9609 2.00000
478 -0.9500 2.00000
479 -0.9429 2.00000
480 -0.9294 2.00000
481 -0.9162 2.00000
482 -0.8969 2.00000
483 -0.8823 2.00000
484 -0.8764 2.00000
485 -0.8659 2.00000
486 -0.8646 2.00000
487 -0.8444 2.00000
488 -0.8267 2.00000
489 -0.8234 2.00000
490 -0.8099 2.00000
491 -0.8011 2.00000
492 -0.7950 2.00000
493 -0.7882 2.00000
494 -0.7853 2.00000
495 -0.7740 2.00000
496 -0.7613 2.00000
497 -0.7525 2.00000
498 -0.7467 2.00000
499 -0.7437 2.00000
500 -0.7291 2.00000
501 -0.7212 2.00000
502 -0.6940 2.00000
503 -0.6882 2.00000
504 -0.6691 2.00000
505 -0.6625 2.00000
506 -0.6467 2.00000
507 -0.6447 2.00000
508 -0.6318 2.00000
509 -0.6271 2.00000
510 -0.6264 2.00000
511 -0.6072 2.00000
512 -0.5908 2.00000
513 -0.5884 2.00000
514 -0.5726 2.00000
515 -0.5581 2.00000
516 -0.5564 2.00000
517 -0.5426 2.00000
518 -0.5308 2.00000
519 -0.5233 2.00000
520 -0.5161 2.00000
521 -0.5051 2.00000
522 -0.4950 2.00000
523 -0.4886 2.00000
524 -0.4736 2.00000
525 -0.4621 2.00000
526 -0.4587 2.00000
527 -0.4528 2.00000
528 -0.4407 2.00000
529 -0.4278 2.00000
530 -0.4154 2.00000
531 -0.4079 2.00000
532 -0.3884 2.00000
533 -0.3727 2.00000
534 -0.3634 2.00000
535 -0.3599 2.00000
536 -0.3501 2.00001
537 -0.3416 2.00001
538 -0.3259 2.00001
539 -0.3172 2.00002
540 -0.3041 2.00002
541 -0.2818 2.00005
542 -0.2729 2.00006
543 -0.2671 2.00007
544 -0.2570 2.00010
545 -0.2417 2.00015
546 -0.2315 2.00020
547 -0.2162 2.00031
548 -0.2095 2.00037
549 -0.1974 2.00051
550 -0.1868 2.00067
551 -0.1460 2.00178
552 -0.1446 2.00184
553 -0.1371 2.00218
554 -0.1279 2.00268
555 -0.1199 2.00318
556 -0.0936 2.00549
557 -0.0890 2.00601
558 -0.0748 2.00790
559 -0.0480 2.01276
560 -0.0342 2.01604
561 -0.0087 2.02369
562 0.0083 2.02991
563 0.0578 2.05179
564 0.0772 2.06029
565 0.0995 2.06795
566 0.1084 2.06986
567 0.1214 2.07091
568 0.1311 2.07002
569 0.1608 2.05482
570 0.1674 2.04827
571 0.1743 2.03993
572 0.1946 2.00553
573 0.2132 1.95937
574 0.2213 1.93406
575 0.2521 1.80966
576 0.2823 1.64153
577 5.3951 -0.00000
578 6.3190 0.00000
579 6.3922 0.00000
580 6.4278 0.00000
581 6.4741 0.00000
582 6.5674 0.00000
583 6.5879 0.00000
584 6.9202 0.00000
585 6.9864 0.00000
586 7.0339 0.00000
587 7.0708 0.00000
588 7.1248 0.00000
589 7.1450 0.00000
590 7.1698 0.00000
591 7.2290 0.00000
592 7.2500 0.00000
593 7.2695 0.00000
594 7.3080 0.00000
595 7.4162 0.00000
596 7.5149 0.00000
597 7.5705 0.00000
598 7.6618 0.00000
599 7.6699 0.00000
600 7.6878 0.00000
601 7.7245 0.00000
602 7.7325 0.00000
603 7.7526 0.00000
604 7.7765 0.00000
605 7.8105 0.00000
606 7.8578 0.00000
607 7.8889 0.00000
608 7.9242 0.00000
609 7.9537 0.00000
610 7.9851 0.00000
611 8.0079 0.00000
612 8.0314 0.00000
613 8.0558 0.00000
614 8.0671 0.00000
615 8.0907 0.00000
616 8.1144 0.00000
617 8.1929 0.00000
618 8.2041 0.00000
619 8.2239 0.00000
620 8.2347 0.00000
621 8.2597 0.00000
622 8.2874 0.00000
623 8.3158 0.00000
624 8.3303 0.00000
625 8.3424 0.00000
626 8.3966 0.00000
627 8.4004 0.00000
628 8.4319 0.00000
629 8.4579 0.00000
630 8.4852 0.00000
631 8.4931 0.00000
632 8.5077 0.00000
633 8.5263 0.00000
634 8.5785 0.00000
635 8.5852 0.00000
636 8.6043 0.00000
637 8.6279 0.00000
638 8.6338 0.00000
639 8.6434 0.00000
640 8.6813 0.00000
641 8.6936 0.00000
642 8.7126 0.00000
643 8.7279 0.00000
644 8.7630 0.00000
645 8.7857 0.00000
646 8.8094 0.00000
647 8.8332 0.00000
648 8.8400 0.00000
649 8.8638 0.00000
650 8.8737 0.00000
651 8.9062 0.00000
652 8.9281 0.00000
653 8.9476 0.00000
654 8.9613 0.00000
655 8.9685 0.00000
656 9.0096 0.00000
657 9.0169 0.00000
658 9.0653 0.00000
659 9.0849 0.00000
660 9.0897 0.00000
661 9.0933 0.00000
662 9.1243 0.00000
663 9.1318 0.00000
664 9.1711 0.00000
665 9.1895 0.00000
666 9.2060 0.00000
667 9.2183 0.00000
668 9.2336 0.00000
669 9.2584 0.00000
670 9.2722 0.00000
671 9.2880 0.00000
672 9.3100 0.00000
673 9.3215 0.00000
674 9.3592 0.00000
675 9.3713 0.00000
676 9.3833 0.00000
677 9.4028 0.00000
678 9.4151 0.00000
679 9.4281 0.00000
680 9.4449 0.00000
681 9.4610 0.00000
682 9.4977 0.00000
683 9.5047 0.00000
684 9.5421 0.00000
685 9.5453 0.00000
686 9.5742 0.00000
687 9.5882 0.00000
688 9.5944 0.00000
689 9.6185 0.00000
690 9.6350 0.00000
691 9.6454 0.00000
692 9.6563 0.00000
693 9.6737 0.00000
694 9.6924 0.00000
695 9.7053 0.00000
696 9.7470 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.915 26.393 0.003 -0.001 0.001 0.006 -0.001 0.002
26.393 36.833 0.005 -0.001 0.002 0.009 -0.002 0.003
0.003 0.005 4.232 -0.000 0.000 7.890 -0.001 0.001
-0.001 -0.001 -0.000 4.232 0.000 -0.001 7.891 0.000
0.001 0.002 0.000 0.000 4.232 0.001 0.000 7.890
0.006 0.009 7.890 -0.001 0.001 14.723 -0.001 0.001
-0.001 -0.002 -0.001 7.891 0.000 -0.001 14.725 0.001
0.002 0.003 0.001 0.000 7.890 0.001 0.001 14.723
total augmentation occupancy for first ion, spin component: 1
11.774 -6.131 -0.074 0.044 0.040 0.034 -0.016 -0.016
-6.131 3.331 0.037 -0.021 -0.020 -0.018 0.008 0.010
-0.074 0.037 5.641 0.130 -0.190 -1.835 -0.045 0.070
0.044 -0.021 0.130 5.466 -0.232 -0.045 -1.783 0.079
0.040 -0.020 -0.190 -0.232 5.373 0.069 0.079 -1.735
0.034 -0.018 -1.835 -0.045 0.069 0.616 0.017 -0.026
-0.016 0.008 -0.045 -1.783 0.079 0.017 0.599 -0.029
-0.016 0.010 0.070 0.079 -1.735 -0.026 -0.029 0.580
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13754.70318-13506.74211-11953.87929 197.56655 360.87693 203.64438
Hartree 9202.06112 9305.70032 9795.66687 62.52006 203.98733 94.57236
E(xc) -5286.26849 -5285.77612 -5281.56140 0.56579 0.51964 0.18121
Local -12227.89157-12548.30632-14473.74512 -241.70730 -548.58532 -283.41674
n-local -1143.28318 -1152.19753 -1133.92487 3.69670 0.00504 1.56215
augment 583.55263 583.99920 574.09717 -1.13447 -1.16092 -0.94929
Kinetic 21077.93570 21062.28719 20857.17643 -32.78811 -33.02380 -22.54896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -119.9509649 -112.3893777 -187.5241974 -11.2807801 -17.3810876 -6.9548995
in kB -60.1688163 -56.3758352 -94.0643454 -5.6585721 -8.7185582 -3.4886595
external PRESSURE = -70.2029989 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.363E+01 -.277E+02 0.119E+02 0.356E+01 0.267E+02 -.115E+02 -.432E+00 0.536E+00 -.354E+00 0.771E-03 0.668E-03 0.101E-02
0.221E+00 0.171E+01 -.451E+01 -.815E+00 0.118E+01 0.573E+01 -.248E+00 -.212E+01 -.106E+01 -.799E-04 -.287E-03 0.114E-03
0.313E+02 -.212E+02 0.168E+02 -.287E+02 0.190E+02 -.150E+02 -.228E+01 0.186E+01 -.198E+01 0.913E-05 -.618E-03 -.156E-04
0.136E+02 0.767E+01 -.654E+01 -.143E+02 -.699E+01 0.750E+01 0.105E+01 0.104E+00 -.118E+01 -.812E-04 -.107E-02 -.721E-03
0.292E+02 -.249E+02 0.415E+02 -.320E+02 0.219E+02 -.443E+02 0.328E+01 0.262E+01 0.228E+01 -.470E-03 -.104E-02 -.117E-02
0.123E+02 -.342E+02 0.404E+02 -.145E+02 0.385E+02 -.440E+02 0.122E+01 -.480E+01 0.399E+01 0.285E-03 0.508E-03 0.431E-03
0.224E+02 0.174E+02 0.281E+02 -.202E+02 -.163E+02 -.243E+02 -.148E+01 -.926E+00 -.520E+01 -.157E-02 -.133E-03 0.179E-03
-.507E+01 0.591E+02 -.266E+02 0.247E+01 -.624E+02 0.272E+02 0.291E+01 0.398E+01 -.955E+00 0.457E-03 0.528E-03 0.102E-02
-.245E+02 0.103E+02 -.101E+02 0.209E+02 -.989E+01 0.816E+01 0.275E+01 -.664E+00 0.302E+01 -.323E-03 -.150E-02 -.937E-03
0.465E+02 0.938E+01 -.478E+02 -.482E+02 -.780E+01 0.509E+02 0.206E+01 -.781E+00 -.337E+01 0.836E-03 -.153E-02 -.640E-03
0.291E+02 -.642E+01 0.117E+02 -.267E+02 0.608E+01 -.102E+02 -.188E+01 0.150E+00 -.240E+01 -.429E-03 -.410E-03 -.744E-04
0.439E+01 0.862E+01 -.598E+01 -.514E+01 -.867E+01 0.528E+01 0.266E+00 0.103E+01 0.453E+00 0.128E-03 0.158E-03 -.642E-03
-.802E+02 0.168E+02 0.258E+02 0.806E+02 -.159E+02 -.269E+02 -.114E+01 -.890E+00 0.160E+01 -.264E-02 -.121E-02 -.959E-05
0.469E+01 0.294E+02 -.102E+02 -.445E+01 -.292E+02 0.892E+01 -.400E+00 0.129E+01 0.145E+01 0.193E-02 -.387E-03 -.112E-03
0.735E+01 0.561E+01 -.786E+01 -.630E+01 -.511E+01 0.621E+01 -.107E+01 -.161E+01 0.220E+01 -.391E-02 0.843E-03 0.855E-03
0.169E+02 0.307E+01 -.149E+01 -.163E+02 -.412E+01 0.164E+01 -.312E+00 0.242E+01 0.175E+00 0.227E-02 -.315E-03 0.445E-03
-.377E+02 -.360E+01 0.308E+02 0.431E+02 0.381E+01 -.310E+02 -.676E+01 -.179E+01 0.655E+00 0.504E-03 0.550E-03 0.684E-03
0.187E+02 0.146E+02 -.364E+02 -.224E+02 -.106E+02 0.397E+02 0.364E+01 -.369E+01 -.374E+01 0.111E-02 0.140E-02 0.111E-02
0.382E+01 -.459E+01 -.543E+01 -.431E+01 0.519E+01 0.475E+01 0.105E+01 -.108E+01 0.214E+00 0.357E-03 0.121E-02 0.146E-02
0.455E+02 0.493E+00 -.181E+02 -.412E+02 -.183E+01 0.153E+02 -.408E+01 0.140E+01 0.310E+01 0.561E-06 0.149E-02 0.213E-04
-.534E+02 -.808E+00 0.357E+02 0.577E+02 0.224E+01 -.353E+02 -.530E+01 -.242E+01 -.157E+00 -.212E-02 0.973E-03 -.409E-03
0.345E+02 0.143E+02 -.454E+02 -.368E+02 -.105E+02 0.474E+02 0.204E+01 -.358E+01 -.199E+01 0.201E-02 -.486E-03 -.137E-02
-.167E+00 -.223E+02 -.895E+01 -.120E+01 0.226E+02 0.754E+01 0.876E+00 -.149E+01 0.171E+01 -.110E-02 0.142E-03 -.118E-02
0.216E+02 -.114E+02 -.247E+02 -.201E+02 0.948E+01 0.216E+02 -.112E+01 0.237E+01 0.454E+01 0.164E-02 0.320E-03 -.147E-02
-.746E+01 -.286E+02 0.220E+02 0.807E+01 0.278E+02 -.201E+02 -.164E+01 0.268E+00 -.235E+01 -.119E-02 0.852E-03 0.506E-03
-.283E+02 0.967E+00 0.802E+01 0.258E+02 -.508E+00 -.687E+01 0.168E+01 -.578E-01 -.129E+01 0.123E-02 -.630E-03 0.180E-02
0.959E+01 -.140E+02 0.125E+02 -.888E+01 0.124E+02 -.122E+02 0.351E+00 0.551E+00 -.601E+00 0.129E-03 -.255E-03 -.408E-03
0.109E+02 0.156E+02 0.107E+02 -.920E+01 -.139E+02 -.938E+01 -.884E+00 -.623E+00 -.226E+01 0.232E-03 0.310E-05 0.910E-03
0.318E+01 -.242E+02 0.212E+01 -.190E+01 0.236E+02 -.107E+01 -.196E+01 0.157E+00 -.218E+01 0.127E-02 -.123E-02 -.419E-04
-.339E+01 -.362E+02 0.492E+02 0.773E+00 0.391E+02 -.522E+02 0.210E+01 -.297E+01 0.340E+01 -.608E-03 0.131E-03 -.105E-02
0.296E+02 0.272E+01 0.850E+01 -.271E+02 -.289E+01 -.677E+01 -.200E+01 0.399E+00 -.252E+01 0.183E-02 0.882E-03 0.795E-03
0.125E+00 0.693E+02 -.317E+02 -.159E+01 -.725E+02 0.316E+02 0.202E+01 0.395E+01 -.760E+00 0.977E-03 0.343E-02 -.536E-03
-.198E+02 0.105E+02 -.174E+02 0.189E+02 -.953E+01 0.150E+02 0.178E+00 -.172E+01 0.299E+01 0.133E-02 -.277E-03 -.281E-02
0.103E+02 0.192E+02 -.780E+01 -.849E+01 -.184E+02 0.565E+01 -.179E+01 0.369E-02 0.208E+01 0.308E-02 0.135E-02 0.404E-02
-.185E+02 0.617E+01 -.345E+02 0.217E+02 -.831E+01 0.383E+02 -.358E+01 0.142E+01 -.446E+01 0.544E-03 -.215E-03 -.180E-02
0.538E+02 -.281E+01 0.289E+02 -.572E+02 0.102E+01 -.296E+02 0.459E+01 0.271E+01 0.152E+01 0.195E-02 -.170E-03 0.255E-02
-.132E+02 0.108E+02 -.124E+02 0.116E+02 -.109E+02 0.103E+02 0.107E+01 -.207E+00 0.258E+01 0.464E-02 0.217E-02 0.286E-02
-.161E+02 0.203E+02 -.120E+02 0.151E+02 -.208E+02 0.119E+02 0.186E-01 0.158E+01 0.583E+00 0.234E-03 0.304E-02 -.335E-02
0.114E+02 -.488E+01 0.976E+00 -.108E+02 0.441E+01 -.117E+01 -.444E+00 -.674E+00 -.228E+00 0.650E-02 0.516E-03 0.154E-02
0.897E+01 0.197E+02 -.135E+01 -.753E+01 -.183E+02 0.150E+01 -.814E+00 0.977E-01 0.331E+00 0.464E-02 0.129E-02 -.431E-02
0.265E+01 -.176E+02 0.536E+01 -.115E+01 0.150E+02 -.478E+01 -.224E+01 0.130E+01 -.120E+01 0.106E-02 -.716E-03 -.126E-02
-.827E+01 0.716E+01 0.534E+01 0.759E+01 -.753E+01 -.543E+01 0.140E+00 0.484E+00 -.663E+00 0.350E-02 -.497E-03 0.663E-02
-.321E+01 0.108E+01 -.497E+00 0.256E+01 0.525E+00 0.753E+00 0.166E+01 -.202E+01 -.227E+00 -.835E-03 0.909E-03 0.489E-03
0.268E+02 0.163E+01 -.240E+02 -.235E+02 -.216E+01 0.210E+02 -.313E+01 0.647E+00 0.423E+01 0.692E-03 0.155E-03 0.217E-02
0.679E+01 -.751E+01 0.512E+01 -.543E+01 0.684E+01 -.528E+01 -.160E+01 -.846E+00 -.555E+00 0.441E-02 -.107E-02 0.253E-02
-.191E+02 0.617E+01 0.758E+00 0.194E+02 -.656E+01 0.656E-01 -.751E+00 0.921E+00 -.909E+00 0.360E-03 -.364E-02 -.538E-02
-.226E+01 -.192E+02 -.447E+01 0.199E+01 0.193E+02 0.412E+01 0.819E+00 -.127E+01 0.359E+00 0.113E-02 -.134E-02 -.671E-03
0.788E+01 -.131E+02 -.837E+01 -.558E+01 0.121E+02 0.823E+01 -.165E+01 0.148E+01 0.107E+01 0.167E-02 -.395E-02 -.400E-02
-.767E+01 -.249E+02 0.161E+02 0.862E+01 0.239E+02 -.151E+02 -.224E+01 0.104E+01 -.108E+01 0.164E-03 0.108E-02 0.770E-03
-.696E+02 -.405E+01 -.209E+02 0.721E+02 0.296E+01 0.219E+02 -.326E+01 0.149E+01 -.174E+01 -.129E-02 -.730E-03 0.114E-02
0.142E+02 -.274E+02 0.541E+01 -.124E+02 0.245E+02 -.561E+01 -.151E+01 0.251E+01 0.598E+00 -.197E-03 0.921E-03 0.646E-03
-.175E+02 0.150E+02 0.493E+01 0.157E+02 -.145E+02 -.381E+01 0.136E+01 0.445E+00 -.175E+01 -.236E-03 -.134E-04 0.126E-02
-.137E+02 -.234E+02 -.616E+01 0.140E+02 0.221E+02 0.648E+01 -.816E+00 0.864E+00 -.501E+00 -.501E-03 -.663E-03 0.296E-03
-.324E+01 -.599E+02 0.502E+02 0.593E+00 0.606E+02 -.522E+02 0.183E+01 -.940E+00 0.227E+01 0.804E-03 0.110E-02 0.557E-03
0.635E+01 0.178E+02 0.852E+01 -.592E+01 -.172E+02 -.654E+01 -.318E+00 -.581E+00 -.293E+01 -.271E-03 0.436E-02 -.228E-02
-.150E+02 0.721E+02 -.214E+02 0.127E+02 -.755E+02 0.223E+02 0.332E+01 0.414E+01 -.115E+01 -.117E-02 0.308E-02 -.941E-03
-.236E+02 0.126E+02 -.131E+02 0.215E+02 -.112E+02 0.118E+02 0.177E+01 -.184E+01 0.233E+01 -.119E-02 -.178E-03 -.276E-02
-.772E+01 0.164E+02 -.449E+01 0.934E+01 -.176E+02 0.365E+01 -.199E+01 0.241E+01 0.782E+00 -.408E-02 0.600E-03 0.239E-02
0.891E+01 -.431E+01 0.924E+01 -.816E+01 0.396E+01 -.922E+01 -.329E+00 -.186E+00 -.204E+00 -.534E-04 -.799E-03 0.963E-04
-.986E+01 0.208E+02 0.182E+02 0.905E+01 -.200E+02 -.167E+02 0.150E+01 0.299E+00 -.217E+01 -.209E-02 -.156E-03 0.332E-02
-.340E+02 0.733E+01 -.174E+02 0.310E+02 -.761E+01 0.149E+02 0.255E+01 0.615E-01 0.312E+01 -.238E-02 0.727E-02 0.432E-02
-.916E+01 0.105E+02 -.960E+01 0.877E+01 -.123E+02 0.912E+01 0.283E+00 0.294E+01 0.970E+00 -.176E-02 0.303E-03 -.123E-02
0.984E+01 -.134E+02 -.139E+02 -.888E+01 0.124E+02 0.125E+02 -.509E+00 0.390E-01 0.924E+00 -.161E-02 0.298E-04 -.389E-02
0.528E+01 0.219E+02 -.703E+01 -.469E+01 -.198E+02 0.742E+01 0.395E+00 -.767E+00 -.406E+00 -.741E-02 -.402E-03 -.371E-02
-.511E+02 0.978E+01 0.315E+02 0.561E+02 -.791E+01 -.317E+02 -.602E+01 -.285E+01 0.301E-01 -.146E-02 -.182E-02 -.158E-02
-.323E+02 0.830E+00 0.122E+02 0.301E+02 -.119E+01 -.113E+02 0.166E+01 0.100E+01 -.131E+01 -.475E-02 0.464E-03 0.394E-02
-.107E+02 -.954E+01 -.521E+00 0.101E+02 0.914E+01 -.759E+00 0.766E+00 0.439E+00 0.136E+01 -.455E-03 0.113E-03 0.191E-02
0.162E+02 0.236E+01 -.120E+01 -.137E+02 -.132E+01 0.153E+01 -.174E+01 -.126E+01 0.349E-01 -.121E-03 0.972E-05 0.333E-02
-.334E+01 -.854E+01 0.241E+00 0.378E+01 0.902E+01 0.126E+00 -.125E+01 -.221E+01 -.988E+00 -.237E-02 -.436E-02 0.484E-02
0.148E+02 -.239E+01 -.318E+02 -.184E+02 0.456E+01 0.364E+02 0.353E+01 -.142E+01 -.540E+01 -.244E-02 -.239E-02 -.264E-02
0.272E+01 -.297E+02 -.146E+02 -.190E+01 0.287E+02 0.139E+02 -.172E+00 -.126E+00 0.125E+01 -.597E-03 -.462E-02 -.346E-02
0.387E+02 -.893E+01 -.129E+02 -.341E+02 0.755E+01 0.114E+02 -.504E+01 0.307E+01 0.195E+01 -.297E-02 -.183E-02 -.467E-02
0.117E+02 -.714E+02 -.657E+02 -.136E+02 0.847E+02 0.804E+02 0.221E+01 -.128E+02 -.150E+02 0.125E-02 0.169E-02 0.178E-02
0.267E+02 0.192E+02 0.438E+02 -.297E+02 -.330E+02 -.570E+02 0.335E+01 0.139E+02 0.134E+02 -.299E-03 -.190E-03 -.886E-03
-.333E+01 -.398E+02 0.980E+02 0.817E+01 0.512E+02 -.113E+03 -.505E+01 -.124E+02 0.144E+02 0.718E-03 0.518E-03 0.813E-03
0.329E+02 0.382E+02 -.107E+03 -.322E+02 -.503E+02 0.120E+03 -.877E+00 0.116E+02 -.138E+02 0.197E-03 -.311E-02 -.199E-02
0.574E+02 0.252E+01 0.780E+02 -.714E+02 -.275E+01 -.921E+02 0.134E+02 0.329E-01 0.146E+02 -.199E-03 -.136E-02 -.787E-03
0.485E+02 0.216E+02 -.975E+02 -.628E+02 -.280E+02 0.114E+03 0.157E+02 0.629E+01 -.157E+02 0.217E-04 -.152E-02 -.764E-03
0.277E+01 -.679E+02 -.655E+02 0.984E+01 0.779E+02 0.793E+02 -.135E+02 -.103E+02 -.136E+02 -.331E-03 -.153E-02 -.739E-03
-.135E+02 -.817E+02 -.506E+02 0.215E+02 0.942E+02 0.643E+02 -.770E+01 -.125E+02 -.136E+02 -.298E-03 -.810E-03 -.199E-02
0.197E+02 -.280E+02 0.741E+02 -.200E+02 0.388E+02 -.839E+02 -.218E+00 -.104E+02 0.101E+02 -.143E-02 -.198E-02 -.126E-02
0.106E+01 0.949E+02 -.753E+02 0.212E+01 -.108E+03 0.880E+02 -.346E+01 0.127E+02 -.128E+02 0.104E-02 0.110E-02 0.161E-02
0.522E+02 0.455E+02 0.487E+02 -.622E+02 -.520E+02 -.595E+02 0.956E+01 0.646E+01 0.108E+02 0.125E-02 0.284E-04 0.112E-02
0.342E+02 0.127E+02 -.807E+02 -.441E+02 -.100E+02 0.976E+02 0.107E+02 -.261E+01 -.163E+02 0.245E-03 0.386E-04 0.161E-02
-.331E+02 -.935E+01 -.333E+02 0.472E+02 0.412E+01 0.487E+02 -.145E+02 0.512E+01 -.158E+02 0.237E-03 0.129E-02 0.173E-02
-.217E+02 -.303E+02 0.905E+02 0.328E+02 0.267E+02 -.101E+03 -.108E+02 0.398E+01 0.100E+02 0.266E-02 0.194E-02 0.176E-02
-.138E+02 -.148E+02 -.499E+02 0.200E+02 0.261E+02 0.623E+02 -.627E+01 -.114E+02 -.128E+02 -.242E-03 -.224E-02 -.143E-02
0.814E+01 0.631E+02 0.477E+02 -.478E+01 -.781E+02 -.625E+02 -.308E+01 0.150E+02 0.149E+02 0.213E-03 -.171E-02 -.115E-02
0.352E+02 -.360E+02 0.699E+02 -.428E+02 0.474E+02 -.853E+02 0.777E+01 -.115E+02 0.156E+02 -.330E-03 -.276E-02 -.124E-02
0.364E+02 0.206E+02 -.788E+02 -.446E+02 -.281E+02 0.901E+02 0.868E+01 0.729E+01 -.109E+02 0.524E-03 0.166E-02 0.552E-03
0.310E+02 -.434E+02 0.716E+02 -.442E+02 0.554E+02 -.862E+02 0.137E+02 -.123E+02 0.144E+02 0.442E-04 0.591E-04 -.155E-02
0.452E+02 0.579E+02 -.845E+02 -.576E+02 -.714E+02 0.992E+02 0.135E+02 0.134E+02 -.138E+02 -.119E-02 -.598E-03 -.395E-03
-.911E+02 0.792E+02 0.641E+02 0.104E+03 -.925E+02 -.764E+02 -.129E+02 0.133E+02 0.119E+02 -.600E-02 -.941E-03 -.111E-03
-.367E+02 -.158E+01 -.347E+02 0.410E+02 0.117E+02 0.481E+02 -.437E+01 -.108E+02 -.133E+02 -.322E-02 -.755E-03 0.703E-03
0.206E+01 0.730E+02 0.674E+02 0.121E+01 -.876E+02 -.819E+02 -.293E+01 0.135E+02 0.152E+02 0.339E-02 0.506E-03 0.131E-02
0.255E+02 -.829E+01 0.850E+02 -.386E+02 0.159E+02 -.103E+03 0.134E+02 -.801E+01 0.180E+02 -.699E-02 0.627E-03 0.129E-02
0.525E+02 0.207E+02 -.895E+02 -.621E+02 -.311E+02 0.104E+03 0.983E+01 0.103E+02 -.143E+02 0.302E-02 -.176E-02 -.183E-02
0.504E+02 -.318E+02 0.713E+02 -.633E+02 0.414E+02 -.842E+02 0.133E+02 -.968E+01 0.127E+02 0.673E-02 0.334E-03 0.135E-02
0.393E+02 0.558E+02 -.646E+02 -.520E+02 -.677E+02 0.755E+02 0.129E+02 0.118E+02 -.108E+02 -.970E-03 0.689E-04 0.106E-02
-.304E+02 -.153E+02 -.594E+02 0.455E+02 0.274E+02 0.692E+02 -.149E+02 -.128E+02 -.101E+02 0.988E-03 -.213E-02 -.117E-02
-.313E+02 0.622E+02 0.719E+02 0.428E+02 -.712E+02 -.871E+02 -.127E+02 0.879E+01 0.141E+02 -.105E-02 -.774E-03 -.264E-03
-.283E+02 -.434E+02 -.461E+02 0.360E+02 0.545E+02 0.602E+02 -.778E+01 -.110E+02 -.142E+02 -.101E-03 0.510E-03 0.560E-03
-.177E+02 0.576E+02 0.547E+02 0.264E+02 -.704E+02 -.720E+02 -.889E+01 0.132E+02 0.173E+02 0.329E-03 0.212E-02 0.930E-03
0.298E+02 -.225E+02 0.726E+02 -.377E+02 0.308E+02 -.848E+02 0.760E+01 -.783E+01 0.123E+02 0.105E-02 0.139E-02 0.177E-02
0.330E+01 0.132E+02 -.693E+02 -.201E+00 -.236E+02 0.793E+02 -.336E+01 0.106E+02 -.965E+01 -.189E-03 0.112E-02 0.507E-03
0.679E+02 -.331E+02 0.800E+02 -.836E+02 0.417E+02 -.984E+02 0.159E+02 -.860E+01 0.179E+02 -.399E-03 0.193E-02 0.886E-04
0.438E+02 0.372E+02 -.806E+02 -.552E+02 -.489E+02 0.942E+02 0.125E+02 0.120E+02 -.130E+02 -.326E-03 0.180E-02 0.137E-02
-.785E+02 0.329E+02 0.734E+02 0.929E+02 -.441E+02 -.852E+02 -.144E+02 0.117E+02 0.118E+02 -.637E-02 0.204E-02 0.141E-02
-.589E+02 -.420E+02 -.426E+02 0.693E+02 0.532E+02 0.562E+02 -.989E+01 -.102E+02 -.141E+02 -.368E-02 0.105E-02 0.994E-05
-.233E+02 0.479E+02 0.716E+02 0.331E+02 -.636E+02 -.907E+02 -.100E+02 0.164E+02 0.189E+02 0.323E-02 -.574E-03 -.180E-02
0.414E+02 -.300E+02 0.527E+02 -.551E+02 0.344E+02 -.602E+02 0.137E+02 -.317E+01 0.778E+01 -.346E-02 0.559E-03 -.150E-02
-.340E+02 -.115E+02 -.477E+02 0.458E+02 0.677E+00 0.557E+02 -.124E+02 0.105E+02 -.816E+01 0.747E-03 -.153E-03 -.538E-03
0.473E+02 -.583E+02 0.697E+02 -.630E+02 0.679E+02 -.866E+02 0.168E+02 -.922E+01 0.161E+02 0.206E-02 -.597E-03 -.161E-02
0.620E+02 0.251E+02 -.830E+02 -.772E+02 -.365E+02 0.973E+02 0.150E+02 0.120E+02 -.145E+02 0.459E-03 0.411E-03 -.169E-02
-.371E+02 0.547E+02 0.463E+02 0.515E+02 -.698E+02 -.542E+02 -.147E+02 0.158E+02 0.803E+01 -.593E-03 -.136E-02 -.110E-02
0.133E+02 -.739E+02 -.731E+02 -.180E+02 0.886E+02 0.905E+02 0.484E+01 -.150E+02 -.174E+02 -.133E-02 0.113E-02 0.136E-02
0.286E+02 0.282E+02 0.561E+02 -.382E+02 -.421E+02 -.665E+02 0.991E+01 0.140E+02 0.106E+02 0.539E-03 0.512E-03 0.139E-02
-.478E+02 -.473E+02 0.844E+02 0.603E+02 0.602E+02 -.947E+02 -.128E+02 -.130E+02 0.101E+02 -.990E-03 0.152E-02 0.105E-03
-.179E+02 0.564E+02 -.668E+02 0.242E+02 -.695E+02 0.792E+02 -.676E+01 0.127E+02 -.122E+02 0.225E-02 0.104E-03 0.261E-02
0.388E+02 -.383E+01 0.805E+02 -.509E+02 0.262E+01 -.941E+02 0.116E+02 0.125E+01 0.139E+02 -.303E-03 0.608E-03 0.127E-02
0.315E+02 -.226E+02 -.671E+02 -.423E+02 0.284E+02 0.830E+02 0.115E+02 -.599E+01 -.156E+02 0.553E-03 -.124E-02 -.170E-03
-.486E+02 -.685E+01 -.887E+02 0.636E+02 0.409E+01 0.105E+03 -.154E+02 0.299E+01 -.166E+02 0.218E-02 -.163E-02 0.676E-03
-.328E+02 -.133E+02 0.626E+02 0.488E+02 0.126E+02 -.757E+02 -.156E+02 0.766E+00 0.136E+02 0.693E-03 -.711E-03 0.197E-03
0.182E+02 -.610E+02 -.764E+02 -.231E+02 0.749E+02 0.900E+02 0.499E+01 -.142E+02 -.134E+02 0.137E-02 -.224E-02 -.822E-03
-.218E+02 -.424E+02 0.552E+02 0.310E+02 0.571E+02 -.661E+02 -.950E+01 -.151E+02 0.109E+02 0.204E-02 -.321E-03 -.159E-03
-.144E+02 0.971E+02 -.775E+02 0.188E+02 -.111E+03 0.905E+02 -.469E+01 0.139E+02 -.130E+02 0.233E-03 0.633E-02 -.177E-02
0.348E+02 0.687E+02 0.420E+02 -.459E+02 -.766E+02 -.536E+02 0.108E+02 0.774E+01 0.119E+02 0.170E-02 0.517E-02 -.234E-02
0.228E+02 -.162E+02 -.768E+02 -.295E+02 0.272E+02 0.914E+02 0.717E+01 -.109E+02 -.140E+02 0.284E-02 0.386E-02 0.617E-03
-.483E+02 0.357E+01 -.285E+02 0.627E+02 -.121E+02 0.432E+02 -.145E+02 0.838E+01 -.150E+02 -.152E-02 0.993E-03 0.257E-03
-.915E+01 -.609E+02 0.882E+02 0.186E+02 0.673E+02 -.965E+02 -.855E+01 -.623E+01 0.844E+01 -.526E-03 0.144E-02 0.857E-03
0.184E+02 -.120E+02 -.272E+02 -.255E+02 0.229E+02 0.315E+02 0.749E+01 -.102E+02 -.444E+01 0.605E-03 -.138E-02 -.231E-02
-.194E+02 0.337E+02 0.920E+02 0.271E+02 -.429E+02 -.108E+03 -.767E+01 0.903E+01 0.157E+02 0.367E-02 -.445E-03 0.492E-02
0.121E+02 -.450E+02 0.461E+02 -.179E+02 0.600E+02 -.614E+02 0.581E+01 -.148E+02 0.159E+02 0.211E-02 -.157E-02 -.416E-02
0.446E+02 0.496E+02 -.448E+02 -.513E+02 -.616E+02 0.590E+02 0.666E+01 0.120E+02 -.143E+02 0.530E-02 0.129E-02 0.919E-02
0.612E+02 -.370E+02 0.662E+02 -.740E+02 0.503E+02 -.758E+02 0.129E+02 -.137E+02 0.944E+01 0.153E-02 -.167E-03 0.477E-03
-.277E+02 -.723E+00 -.798E+02 0.409E+02 0.720E+01 0.937E+02 -.132E+02 -.672E+01 -.136E+02 0.742E-02 0.438E-02 0.646E-02
-.177E+02 0.462E+02 0.673E+02 0.323E+02 -.534E+02 -.849E+02 -.152E+02 0.732E+01 0.172E+02 0.363E-02 -.160E-03 0.224E-02
0.514E+02 -.433E+01 -.447E+02 -.614E+02 0.172E+02 0.541E+02 0.103E+02 -.132E+02 -.951E+01 0.540E-02 0.283E-02 0.223E-02
-.300E+02 0.593E+02 0.562E+02 0.356E+02 -.718E+02 -.691E+02 -.533E+01 0.116E+02 0.134E+02 0.282E-02 0.637E-02 -.552E-02
0.144E+02 -.356E+02 0.727E+02 -.186E+02 0.482E+02 -.875E+02 0.449E+01 -.126E+02 0.149E+02 0.818E-02 0.292E-02 0.532E-02
0.204E+02 0.354E+02 -.783E+02 -.290E+02 -.472E+02 0.935E+02 0.866E+01 0.119E+02 -.153E+02 0.365E-02 -.330E-02 -.928E-02
0.345E+02 -.381E+02 0.533E+02 -.478E+02 0.485E+02 -.645E+02 0.136E+02 -.105E+02 0.111E+02 0.653E-02 0.561E-04 -.445E-02
0.424E+02 0.562E+02 -.534E+02 -.561E+02 -.678E+02 0.640E+02 0.135E+02 0.115E+02 -.107E+02 0.968E-02 0.175E-02 -.117E-02
-.576E+02 -.379E+01 -.879E+02 0.733E+02 0.121E+02 0.101E+03 -.151E+02 -.898E+01 -.140E+02 0.147E-02 0.103E-02 -.558E-02
-.388E+02 0.513E+02 0.767E+02 0.536E+02 -.559E+02 -.956E+02 -.159E+02 0.425E+01 0.184E+02 0.283E-02 0.749E-03 -.217E-02
-.346E+02 -.107E+02 -.985E+02 0.418E+02 0.221E+02 0.116E+03 -.742E+01 -.116E+02 -.171E+02 0.966E-03 0.683E-03 -.192E-02
-.599E+01 0.473E+02 0.739E+02 0.996E+01 -.607E+02 -.899E+02 -.419E+01 0.137E+02 0.162E+02 0.252E-02 0.250E-03 0.604E-02
0.890E+01 -.370E+02 0.717E+02 -.125E+02 0.493E+02 -.843E+02 0.368E+01 -.120E+02 0.126E+02 -.178E-03 0.355E-03 0.562E-04
-.156E+02 0.246E+02 -.665E+02 0.186E+02 -.385E+02 0.789E+02 -.312E+01 0.142E+02 -.126E+02 0.165E-02 -.119E-02 0.397E-02
0.359E+02 -.399E+02 0.726E+02 -.507E+02 0.498E+02 -.902E+02 0.158E+02 -.968E+01 0.167E+02 -.390E-03 0.276E-03 0.249E-02
0.381E+02 0.276E+02 -.804E+02 -.513E+02 -.350E+02 0.943E+02 0.130E+02 0.752E+01 -.138E+02 0.582E-04 0.956E-03 0.164E-02
-.410E+02 -.446E+02 -.646E+02 0.553E+02 0.552E+02 0.769E+02 -.143E+02 -.106E+02 -.120E+02 0.677E-02 -.261E-02 0.685E-02
-.108E+02 0.492E+02 0.652E+02 0.243E+02 -.603E+02 -.758E+02 -.135E+02 0.114E+02 0.106E+02 0.451E-02 0.131E-02 0.414E-02
-.138E+02 -.388E+02 -.677E+02 0.191E+02 0.509E+02 0.833E+02 -.539E+01 -.120E+02 -.156E+02 0.820E-02 -.207E-02 0.205E-02
-.249E+02 0.347E+02 0.702E+02 0.282E+02 -.502E+02 -.861E+02 -.340E+01 0.154E+02 0.162E+02 0.274E-02 -.752E-02 -.761E-02
0.143E+02 -.529E+02 0.669E+02 -.180E+02 0.648E+02 -.797E+02 0.349E+01 -.111E+02 0.131E+02 0.425E-02 -.204E-02 0.100E-02
-.505E+02 -.271E+01 -.454E+02 0.613E+02 -.114E+02 0.563E+02 -.112E+02 0.141E+02 -.111E+02 -.646E-03 -.373E-02 -.451E-02
0.301E+02 -.481E+02 0.561E+02 -.437E+02 0.529E+02 -.719E+02 0.144E+02 -.454E+01 0.155E+02 0.262E-02 -.684E-02 -.473E-02
0.313E+02 -.854E+01 -.740E+02 -.434E+02 0.475E+01 0.881E+02 0.120E+02 0.402E+01 -.143E+02 0.294E-02 -.374E-02 -.326E-02
-.495E+02 -.460E+02 -.537E+02 0.651E+02 0.569E+02 0.635E+02 -.153E+02 -.108E+02 -.101E+02 0.715E-03 -.312E-02 -.455E-02
-.140E+02 0.439E+02 0.482E+02 0.282E+02 -.541E+02 -.581E+02 -.139E+02 0.104E+02 0.104E+02 0.342E-02 -.154E-02 -.278E-02
-.734E+01 -.639E+02 -.669E+02 0.404E+01 0.763E+02 0.822E+02 0.356E+01 -.123E+02 -.153E+02 0.536E-04 0.109E-02 0.255E-02
-.563E+02 0.303E+02 0.375E+02 0.623E+02 -.418E+02 -.484E+02 -.570E+01 0.111E+02 0.112E+02 -.443E-03 -.184E-03 0.165E-02
-.363E+02 -.436E+02 0.999E+02 0.458E+02 0.568E+02 -.116E+03 -.983E+01 -.147E+02 0.149E+02 0.150E-04 0.241E-02 0.660E-03
0.265E+01 0.598E+02 -.683E+02 -.947E+01 -.721E+02 0.813E+02 0.675E+01 0.117E+02 -.132E+02 -.274E-02 0.857E-03 0.233E-02
0.392E+02 -.341E+02 0.620E+02 -.538E+02 0.423E+02 -.721E+02 0.144E+02 -.846E+01 0.104E+02 0.229E-03 -.569E-03 0.755E-03
0.279E+02 0.392E+02 -.638E+02 -.413E+02 -.496E+02 0.776E+02 0.144E+02 0.107E+02 -.133E+02 0.535E-03 0.766E-03 0.235E-02
-.897E+02 -.419E+02 -.734E+02 0.105E+03 0.497E+02 0.859E+02 -.153E+02 -.796E+01 -.124E+02 -.243E-02 -.132E-02 0.128E-03
-.473E+02 -.205E+02 0.661E+02 0.594E+02 0.218E+02 -.799E+02 -.122E+02 -.131E+01 0.137E+02 0.971E-03 -.111E-02 0.251E-02
-.695E+01 -.578E+02 -.844E+02 0.670E+01 0.695E+02 0.973E+02 0.192E+00 -.118E+02 -.128E+02 -.869E-03 -.359E-02 -.284E-02
-.397E+02 -.199E+02 0.401E+02 0.475E+02 0.329E+02 -.499E+02 -.797E+01 -.135E+02 0.993E+01 -.955E-03 0.341E-02 -.147E-02
-.187E+02 0.111E+03 -.698E+02 0.219E+02 -.127E+03 0.835E+02 -.365E+01 0.150E+02 -.142E+02 -.120E-02 0.370E-02 -.105E-03
0.349E+02 0.298E+02 0.509E+02 -.484E+02 -.260E+02 -.607E+02 0.130E+02 -.425E+01 0.101E+02 -.339E-02 0.241E-02 -.149E-02
0.117E+02 -.404E+01 -.816E+02 -.223E+02 0.151E+02 0.988E+02 0.112E+02 -.110E+02 -.170E+02 -.250E-02 0.704E-02 -.336E-02
-.533E+02 -.609E+01 -.399E+02 0.687E+02 0.124E+00 0.560E+02 -.153E+02 0.589E+01 -.166E+02 0.589E-03 0.194E-02 0.252E-02
-.303E+02 -.464E+02 0.956E+02 0.402E+02 0.508E+02 -.106E+03 -.904E+01 -.424E+01 0.102E+02 -.866E-03 0.153E-02 -.140E-03
-.832E+01 -.298E+02 -.564E+02 0.902E+01 0.429E+02 0.701E+02 -.530E+00 -.129E+02 -.141E+02 -.275E-03 0.150E-03 -.138E-02
-.407E+02 0.572E+02 0.731E+02 0.476E+02 -.696E+02 -.848E+02 -.677E+01 0.115E+02 0.119E+02 -.388E-02 0.123E-03 0.416E-02
0.226E+02 -.364E+02 0.693E+02 -.301E+02 0.476E+02 -.846E+02 0.755E+01 -.111E+02 0.156E+02 -.119E-02 -.179E-02 -.381E-02
0.127E+02 0.393E+02 -.600E+02 -.214E+02 -.504E+02 0.759E+02 0.905E+01 0.115E+02 -.155E+02 -.614E-02 0.862E-03 0.720E-02
0.349E+02 -.364E+02 0.644E+02 -.487E+02 0.485E+02 -.723E+02 0.135E+02 -.127E+02 0.797E+01 -.187E-02 -.829E-03 0.233E-02
0.380E+02 0.444E+02 -.370E+02 -.511E+02 -.536E+02 0.471E+02 0.125E+02 0.932E+01 -.102E+02 -.978E-04 -.369E-03 0.409E-02
-.618E+02 0.417E+01 -.785E+02 0.769E+02 0.246E+01 0.929E+02 -.149E+02 -.697E+01 -.145E+02 -.925E-02 0.504E-02 0.399E-02
-.528E+02 0.427E+02 0.794E+02 0.685E+02 -.482E+02 -.977E+02 -.164E+02 0.513E+01 0.178E+02 0.224E-02 0.528E-02 0.937E-02
0.350E+02 -.432E+01 -.596E+02 -.466E+02 0.185E+02 0.707E+02 0.121E+02 -.149E+02 -.110E+02 -.105E-02 0.119E-01 -.528E-03
-.297E+02 0.533E+02 0.513E+02 0.368E+02 -.647E+02 -.634E+02 -.713E+01 0.107E+02 0.123E+02 -.655E-02 0.171E-02 -.277E-02
0.164E+02 -.354E+02 0.748E+02 -.230E+02 0.484E+02 -.923E+02 0.699E+01 -.131E+02 0.176E+02 -.877E-03 0.595E-02 0.562E-02
0.430E+02 0.630E+01 -.989E+02 -.536E+02 -.150E+02 0.113E+03 0.109E+02 0.926E+01 -.141E+02 -.653E-02 -.397E-02 -.673E-02
0.325E+02 -.413E+02 0.450E+02 -.465E+02 0.550E+02 -.561E+02 0.141E+02 -.141E+02 0.114E+02 -.123E-01 -.419E-03 -.213E-02
0.318E+02 0.509E+02 -.736E+02 -.451E+02 -.623E+02 0.827E+02 0.129E+02 0.113E+02 -.902E+01 -.855E-02 0.237E-02 -.869E-02
-.479E+02 -.254E+02 -.710E+02 0.623E+02 0.369E+02 0.834E+02 -.144E+02 -.121E+02 -.127E+02 -.212E-02 -.597E-03 -.304E-02
-.355E+02 0.470E+02 0.585E+02 0.484E+02 -.539E+02 -.721E+02 -.142E+02 0.654E+01 0.126E+02 -.199E-02 0.302E-02 -.497E-02
-.529E+02 -.344E+02 -.384E+02 0.607E+02 0.459E+02 0.528E+02 -.787E+01 -.116E+02 -.145E+02 -.919E-03 -.146E-02 -.149E-03
-.321E+02 0.336E+02 0.715E+02 0.372E+02 -.440E+02 -.856E+02 -.511E+01 0.102E+02 0.143E+02 -.261E-02 0.199E-03 0.604E-02
0.127E+02 -.238E+02 0.857E+02 -.205E+02 0.331E+02 -.103E+03 0.752E+01 -.927E+01 0.169E+02 -.130E-02 -.121E-02 0.300E-03
0.267E+02 -.833E+01 -.782E+02 -.369E+02 0.156E+01 0.951E+02 0.103E+02 0.764E+01 -.166E+02 -.118E-02 -.121E-02 0.393E-02
0.339E+02 -.468E+02 0.583E+02 -.465E+02 0.573E+02 -.701E+02 0.129E+02 -.105E+02 0.116E+02 0.287E-03 0.943E-03 0.346E-02
0.222E+02 0.299E+02 -.527E+02 -.355E+02 -.400E+02 0.631E+02 0.133E+02 0.103E+02 -.105E+02 0.377E-03 -.433E-04 0.465E-02
-.578E+02 -.374E+02 -.706E+02 0.724E+02 0.445E+02 0.847E+02 -.145E+02 -.719E+01 -.139E+02 -.947E-02 -.320E-02 0.540E-02
-.396E+02 0.303E+02 0.674E+02 0.544E+02 -.403E+02 -.793E+02 -.145E+02 0.105E+02 0.124E+02 0.273E-02 -.332E-02 0.126E-01
-.171E+02 -.513E+02 -.875E+02 0.222E+02 0.641E+02 0.103E+03 -.523E+01 -.125E+02 -.152E+02 -.520E-02 -.648E-02 -.147E-02
-.286E+02 0.592E+02 0.430E+02 0.395E+02 -.765E+02 -.564E+02 -.107E+02 0.157E+02 0.144E+02 -.471E-02 -.412E-02 -.588E-02
0.371E+01 -.722E+02 0.627E+02 -.597E+01 0.861E+02 -.782E+02 0.194E+01 -.126E+02 0.159E+02 -.839E-03 -.815E-02 0.125E-02
-.141E+02 -.347E+01 -.475E+02 0.200E+02 -.869E+01 0.569E+02 -.635E+01 0.116E+02 -.968E+01 -.469E-03 0.117E-04 -.259E-02
0.411E+02 -.102E+03 0.621E+02 -.533E+02 0.118E+03 -.772E+02 0.134E+02 -.155E+02 0.146E+02 -.304E-02 -.165E-02 -.545E-02
0.339E+02 0.685E+01 -.773E+02 -.453E+02 -.150E+02 0.882E+02 0.119E+02 0.851E+01 -.106E+02 -.492E-02 -.642E-02 -.841E-02
-.827E+02 0.497E+02 0.453E+02 0.978E+02 -.619E+02 -.528E+02 -.146E+02 0.127E+02 0.798E+01 -.275E-02 -.468E-02 -.730E-02
0.106E+02 -.175E+02 0.231E+02 -.121E+02 0.198E+02 -.225E+02 0.118E+01 -.279E+01 -.392E+00 -.102E-02 0.412E-04 0.459E-05
0.750E+01 -.237E+02 0.175E+02 -.536E+01 0.255E+02 -.170E+02 -.307E+01 -.179E+01 -.428E+00 0.201E-03 0.536E-03 0.134E-03
0.199E+02 0.162E+02 -.194E+02 -.216E+02 -.185E+02 0.189E+02 0.163E+01 0.307E+01 0.617E+00 0.799E-03 0.240E-05 0.480E-03
0.413E+01 0.358E+01 -.250E+02 -.490E+01 -.713E+01 0.252E+02 0.144E+01 0.513E+01 -.712E+00 0.567E-03 0.133E-02 0.401E-03
0.956E+01 0.371E+01 -.259E+02 -.956E+01 -.754E+01 0.264E+02 0.106E+01 0.537E+01 -.125E+01 0.979E-03 0.726E-03 -.167E-03
-.205E+01 -.158E+02 0.244E+02 0.498E+01 0.172E+02 -.238E+02 -.328E+01 -.127E+01 -.444E+00 -.255E-03 0.865E-03 -.107E-02
-.255E+01 -.186E+01 -.220E+02 0.374E+01 0.506E+01 0.226E+02 -.207E+01 -.454E+01 -.133E+01 0.874E-03 -.702E-03 -.214E-03
-.479E+01 -.141E+02 0.191E+02 0.693E+01 0.161E+02 -.182E+02 -.251E+01 -.254E+01 -.781E+00 -.861E-03 0.142E-02 -.187E-02
-.317E+01 0.122E+02 -.269E+02 0.342E+01 -.186E+02 0.297E+02 0.219E+01 0.150E+01 0.109E+01 -.143E-02 -.169E-02 -.618E-03
0.202E+01 0.302E+02 -.180E+01 -.233E+01 -.338E+02 0.342E+01 -.263E+00 0.446E+01 -.201E+01 -.421E-03 0.212E-03 -.148E-03
0.398E+02 -.406E+01 -.253E+01 -.431E+02 0.425E+01 0.384E+01 0.439E+01 0.446E+00 -.178E+01 0.147E-03 0.203E-03 0.911E-04
0.452E+01 -.365E+02 0.275E+01 -.477E+01 0.403E+02 -.417E+01 -.242E+00 -.460E+01 0.171E+01 0.279E-03 0.300E-03 0.828E-04
0.111E+02 -.344E+02 0.675E+01 -.118E+02 0.374E+02 -.814E+01 0.371E+00 -.403E+01 0.215E+01 0.275E-04 0.276E-03 0.499E-04
0.192E+02 -.338E+02 0.119E+02 -.201E+02 0.369E+02 -.138E+02 0.752E+00 -.393E+01 0.243E+01 0.288E-03 0.193E-03 -.705E-04
0.380E+02 -.583E+01 -.364E+01 -.421E+02 0.605E+01 0.557E+01 0.457E+01 0.243E+00 -.222E+01 -.116E-03 0.211E-03 -.771E-04
-.997E+01 0.360E+02 0.102E+02 0.106E+02 -.393E+02 -.118E+02 -.312E+00 0.413E+01 0.228E+01 0.131E-03 -.287E-03 -.354E-03
0.390E+02 0.278E+01 0.752E+00 -.427E+02 -.308E+01 0.532E+00 0.457E+01 0.991E+00 -.143E+01 -.301E-03 0.251E-03 -.459E-03
0.133E+02 -.422E+02 0.162E+02 -.155E+02 0.543E+02 -.231E+02 0.103E+01 -.676E+01 0.374E+01 -.437E-03 -.287E-03 -.327E-03
-.132E+02 0.217E+01 0.320E+02 0.160E+02 -.261E+01 -.360E+02 -.342E+01 0.966E+00 0.390E+01 -.252E-03 0.110E-03 0.174E-03
0.872E+01 0.116E+02 0.300E+02 -.900E+01 -.144E+02 -.338E+02 0.719E+00 0.352E+01 0.377E+01 0.140E-03 -.179E-04 -.144E-03
-.101E+02 -.128E+01 -.333E+02 0.131E+02 0.162E+01 0.373E+02 -.341E+01 -.784E+00 -.398E+01 0.780E-03 0.240E-03 0.538E-03
-.161E+02 -.153E+02 -.291E+02 0.190E+02 0.167E+02 0.324E+02 -.357E+01 -.190E+01 -.319E+01 0.477E-03 0.207E-03 0.210E-03
-.153E+02 -.173E+02 -.273E+02 0.181E+02 0.190E+02 0.303E+02 -.359E+01 -.225E+01 -.286E+01 0.167E-03 0.223E-03 0.324E-04
0.803E+01 0.128E+02 0.323E+02 -.871E+01 -.157E+02 -.363E+02 0.108E+01 0.340E+01 0.386E+01 0.702E-04 -.263E-03 -.527E-03
0.170E+02 0.122E+02 -.288E+02 -.202E+02 -.136E+02 0.324E+02 0.379E+01 0.183E+01 -.321E+01 0.369E-03 -.855E-04 0.537E-06
0.359E+00 0.123E+02 0.364E+02 0.812E-02 -.149E+02 -.404E+02 0.408E-01 0.326E+01 0.407E+01 -.389E-03 -.647E-04 -.940E-03
-.145E+02 -.104E+02 -.277E+02 0.163E+02 0.113E+02 0.300E+02 -.327E+01 -.139E+01 -.295E+01 0.220E-05 -.888E-04 0.261E-03
-----------------------------------------------------------------------------------------------
0.282E+02 0.910E+01 -.123E+02 0.568E-13 0.824E-12 0.106E-11 -.282E+02 -.915E+01 0.122E+02 0.766E-03 0.698E-02 0.873E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.53074 1.39086 0.22010 -0.508359 -0.443847 -0.008856
4.16803 0.93961 5.48652 -0.841913 0.774860 0.163094
1.03914 4.03497 1.85557 0.262256 -0.319508 -0.128294
3.47317 3.37151 3.60798 0.394965 0.789089 -0.219233
1.75419 1.38083 7.48736 0.515149 -0.321663 -0.537072
4.00696 0.77871 13.09280 -0.986193 -0.531095 0.416237
0.90456 3.96638 9.26478 0.767110 0.179098 -1.376809
3.33550 3.34088 11.09305 0.309823 0.688074 -0.302490
1.75218 6.49229 -0.05592 -0.891514 -0.215250 1.069296
4.11481 5.90552 5.34024 0.334840 0.792635 -0.222116
0.89749 8.84346 1.82642 0.466234 -0.187991 -0.882691
3.40237 8.29737 3.47479 -0.478465 0.983966 -0.247635
1.49950 6.42750 7.32287 -0.672421 0.028773 0.496780
4.14598 5.90140 12.73462 -0.165741 1.464693 0.170272
0.81054 8.80339 9.10907 -0.019422 -1.104908 0.546837
3.30929 8.25043 10.88213 0.264526 1.371534 0.322784
1.46244 11.33920 0.01644 -1.357368 -1.576063 0.473728
4.07877 10.75112 5.38845 -0.068387 0.260752 -0.450977
0.68857 13.68260 1.99361 0.564458 -0.475571 -0.459397
3.32169 13.16105 3.61737 0.130918 0.061818 0.273136
1.50953 11.25821 7.37235 -0.999695 -0.982400 0.281456
4.02227 10.68019 12.74802 -0.260242 0.209813 -0.009479
1.04404 13.69751 9.31953 -0.487575 -1.159584 0.298706
3.55471 13.05791 10.99946 0.461273 0.419374 1.492962
6.53515 1.47254 0.22125 -1.036702 -0.434952 -0.440842
8.97275 0.94444 5.56599 -0.761473 0.400453 -0.134170
5.93520 4.10148 1.80383 1.058729 -1.063096 -0.328859
8.32891 3.42045 3.71836 0.789914 1.035654 -0.935422
6.58936 1.56844 7.42123 -0.681169 -0.492400 -1.120714
8.86613 0.76170 13.01647 -0.514138 -0.045324 0.409343
5.83847 4.03869 9.22097 0.466461 0.235705 -0.791039
8.20776 3.42807 11.14374 0.560038 0.759389 -0.860587
6.53711 6.56017 14.51355 -0.784783 -0.703395 0.508016
9.00515 5.88735 5.49955 0.049560 0.804278 -0.062245
5.82064 8.94731 1.66420 -0.306267 -0.721523 -0.642152
8.30748 8.31010 3.68799 1.259162 0.923629 0.829741
6.45681 6.45097 7.22403 -0.544757 -0.312472 0.540931
9.12000 5.87530 12.88483 -0.977168 1.138622 0.451464
5.82343 8.88109 9.13385 0.144488 -1.143037 -0.418110
8.22412 8.22758 10.99530 0.640077 1.528048 0.475329
6.42814 11.41849 -0.05991 -0.744834 -1.308134 -0.629384
8.89440 10.77318 5.53577 -0.530570 0.108767 -0.746257
5.68451 13.78266 1.89356 1.004895 -0.413639 0.030236
8.17128 13.20315 3.70534 0.226238 0.121610 1.230706
6.47292 11.35335 7.35631 -0.243376 -1.521747 -0.711629
8.81056 10.69239 12.81575 -0.511651 0.523771 -0.090430
5.83267 13.84174 9.18421 0.550720 -1.094150 0.007100
8.36532 13.13536 10.95678 0.649546 0.464159 0.926092
11.37381 1.46034 0.16202 -1.285782 0.105188 -0.049361
13.84887 0.75567 5.59080 -0.716068 0.399854 -0.723720
10.89585 3.95148 1.91272 0.312763 -0.340796 0.399759
13.32851 3.32305 3.75936 -0.430590 1.018767 -0.630488
11.47086 1.66466 7.39774 -0.489611 -0.400965 -0.175928
13.76670 0.86459 13.02389 -0.814050 -0.174387 0.266909
10.70214 4.12561 9.29784 0.112716 0.010319 -0.944033
13.06927 3.59551 11.15191 1.072419 0.695095 -0.235543
11.51188 6.46985 0.06416 -0.397020 -0.386241 1.075773
13.76491 5.79389 5.61977 -0.362675 1.241411 -0.051717
10.77184 8.90673 1.87389 0.415341 -0.537502 -0.186396
13.19283 8.24518 3.73549 0.692390 1.174859 -0.638331
11.29096 6.52896 7.36493 -0.433690 -0.206157 0.612124
13.97122 5.97023 12.93367 -0.105163 1.187396 0.486195
10.66397 8.93414 9.18256 0.452906 -0.933870 -0.398686
13.11788 8.28391 10.97312 0.983648 1.332276 -0.019419
11.23440 11.35678 -0.00461 -1.061041 -0.974705 -0.264051
13.77301 10.67584 5.54795 -0.569653 0.645497 -0.462606
10.49163 13.71371 1.85109 0.180883 0.041349 0.082309
12.91454 13.14433 3.75333 0.785914 -0.214461 0.366026
11.37438 11.33871 7.35591 -0.814130 -1.734802 -0.616064
13.81645 10.72761 12.78139 -0.081444 0.751990 -0.852258
10.76113 13.81425 9.09279 0.650960 -1.152060 0.459432
13.29426 13.16896 10.96008 -0.448030 1.688610 0.389774
1.06058 0.46271 1.50639 0.273879 0.462660 -0.296873
3.74296 1.87120 4.18296 0.274132 0.121786 0.179990
1.38946 2.97423 0.64646 -0.207328 -0.962811 -0.487518
3.81387 4.39505 4.85636 -0.217569 -0.510472 -0.070509
4.43028 3.74962 2.28945 -0.723992 -0.199734 0.488842
1.91555 3.55389 3.13385 1.405423 -0.114777 0.849537
3.31932 1.40710 6.84722 -0.860215 -0.311137 0.179870
1.60649 0.40264 8.82219 0.363649 -0.004361 0.133141
1.32316 2.85286 8.05542 -0.514222 0.403372 0.371724
3.84147 4.36930 12.30488 -0.278643 -0.550574 -0.043500
4.39961 3.53909 9.81322 -0.414835 -0.086154 0.022955
1.84043 3.73698 10.55289 0.780475 0.022291 0.576764
3.04652 0.94392 -0.24525 -0.273788 -0.107034 -0.511956
0.54470 1.05928 13.63942 0.330680 0.406519 -0.168105
1.53639 5.47757 1.26590 -0.089207 -0.016581 -0.413447
3.86099 6.81358 3.95473 0.280779 -0.089910 0.196500
1.14826 7.91610 0.47712 0.184197 -0.130577 0.151432
3.55944 9.31221 4.77817 0.466034 -0.231154 0.374552
4.23303 8.92323 2.18843 0.432620 -0.281720 -0.162242
1.83486 8.25156 2.99986 1.231192 -0.084436 0.925827
0.57603 5.78375 6.14325 0.018833 0.031831 -0.496860
1.31425 5.43983 8.63259 -0.103511 -0.759113 0.152007
3.78078 6.80158 11.38348 0.351037 -1.057617 0.691613
0.80716 7.85270 7.78913 0.216132 -0.394589 -0.033583
3.44798 9.23578 12.22507 0.258034 -0.171944 -0.109699
4.26842 8.81020 9.65937 0.431515 -0.057379 -0.155701
1.79331 8.22411 10.29901 0.129915 -0.014393 0.118015
3.26026 6.50583 14.03825 0.271265 -0.713363 -0.299556
0.80790 6.01468 13.44687 -1.176297 -0.274011 -0.981111
1.36355 10.32214 1.32110 -0.092142 0.110143 -0.092880
3.91127 11.69299 4.02629 -0.183446 0.360782 0.046986
0.83594 12.71495 0.66057 -0.235004 0.488840 0.080188
3.79031 14.16267 4.88216 -0.257749 0.278874 0.347676
4.11946 13.66986 2.30538 0.238353 0.038960 -0.524748
1.70818 13.14590 3.18725 1.030765 0.372493 0.544300
0.59041 10.68530 6.10044 -0.026104 0.558415 0.074124
1.39026 10.20124 8.62693 0.505415 0.980775 -0.509184
4.03901 11.53728 11.32514 -0.160074 0.701869 -0.154154
0.95157 12.60292 8.09131 -0.014768 1.196325 0.285712
4.08683 13.98666 12.35522 -0.617690 -0.332965 -0.199460
4.28220 13.67583 9.70071 1.125733 0.337071 -0.840712
1.96312 13.10226 10.59267 -0.190267 0.612772 -0.248227
0.59183 10.61548 13.47438 -0.264469 0.619265 0.131566
5.99906 0.60111 1.49559 0.131092 -0.221130 0.050681
8.40074 1.90812 4.32805 0.314250 0.059045 0.134652
6.55326 3.02173 0.69966 -0.319150 -0.132290 -0.130724
8.80877 4.38308 4.95541 -0.419084 -0.387906 0.175902
9.36066 3.66786 2.41307 -0.493770 0.044695 0.389505
6.84836 3.91731 3.15978 0.699926 -0.203006 0.382990
8.10709 1.19778 6.95209 -0.383972 0.217783 0.094161
5.68799 1.20234 6.02615 0.371854 0.032348 0.471257
6.09110 0.62869 8.66772 0.075523 -0.393514 0.229118
6.44512 3.08665 7.99579 -0.361732 -0.398643 0.006154
8.78994 4.35528 12.39432 -0.235243 -0.173272 0.000487
9.26746 3.58996 9.84710 -0.331913 -0.177808 0.245371
6.80923 4.02768 10.51346 0.484703 0.023965 0.553299
7.96433 0.91265 -0.30444 -0.119228 -0.126442 -0.336284
5.43314 1.26151 13.68156 0.952632 0.140344 0.178291
6.05412 5.51683 1.02585 0.396484 0.678221 -0.211377
8.84234 6.86211 4.20535 -0.030454 -0.243725 0.005795
6.05523 8.04266 0.25546 0.008419 0.262572 0.583112
8.43359 9.29199 5.02338 -0.002119 -0.030169 -0.053232
9.25789 8.94365 2.49107 0.165831 -0.349719 -0.243433
8.02064 6.32094 6.75873 -0.048738 -0.237164 0.303372
5.69828 6.01366 5.83914 -0.641118 0.062250 -0.408853
5.87537 5.52455 8.49259 0.294052 -0.394746 -0.081776
8.78355 6.81871 11.54683 0.318300 -0.898259 0.462027
6.03102 7.94856 7.76216 0.292711 0.051751 0.181674
8.30536 9.21521 12.33255 0.117232 0.116238 -0.112632
9.15500 8.84642 9.78936 0.291933 -0.031697 -0.113404
6.72996 8.25664 10.35787 -0.152673 0.000905 0.010779
8.11398 6.44293 14.13240 0.560427 -0.662686 -0.555208
5.73258 6.11684 13.16298 -1.133764 -0.298698 -0.460206
6.29517 10.44631 1.25088 -0.157843 -0.208321 0.267681
8.62157 11.70711 4.19154 -0.218379 0.368460 0.189902
5.96644 12.86256 0.53788 0.036816 0.371251 -0.005854
8.66373 14.15606 5.00350 -0.130451 0.266368 -0.228724
8.94924 13.68290 2.38856 1.021958 0.162628 -0.890586
6.60582 13.30499 3.19452 -0.173140 0.139865 0.063931
7.99013 11.33118 6.78605 -0.033769 -0.011485 0.329990
5.59336 10.75286 6.05920 0.001994 0.237623 0.026902
6.26502 10.37285 8.66738 -0.069007 0.134341 -0.039676
8.66024 11.60423 11.42134 -0.102035 -0.115742 0.303013
6.05978 12.82024 7.89033 -0.176062 0.858733 0.370885
8.89186 13.98461 12.31690 -0.438039 0.000434 -0.232082
9.22000 13.60374 9.64188 0.797594 0.251196 -0.269279
6.81341 13.40752 10.45934 -0.067586 0.224513 -0.151989
7.90793 11.36031 14.03676 0.348821 0.064340 -0.300315
5.52309 10.76208 13.40852 0.248183 0.188721 0.484511
10.85996 0.51563 1.40482 0.256744 0.070429 0.040608
13.73874 1.84880 4.31037 0.257287 -0.340292 0.272431
11.34699 3.04355 0.63705 -0.271426 -1.523957 -1.005736
13.39457 4.33228 5.06432 -0.067388 -0.573173 -0.217764
14.25308 3.91321 2.47669 -0.232101 -0.249256 0.250010
11.77843 3.38819 3.17645 1.031373 0.233914 0.515735
13.00353 1.42405 6.85584 -0.244055 -0.119783 0.128566
10.48955 1.32650 6.08854 -0.068627 -0.015651 -0.083068
11.09319 0.60492 8.61547 -0.061321 -0.054058 0.080713
11.29484 3.16007 8.06446 -0.204104 -0.472771 0.135313
13.62183 4.47263 12.45781 -0.487607 -1.002848 -0.517382
14.12000 3.87304 9.85216 -0.540042 -0.421871 0.243912
11.62112 4.14520 10.63719 0.540786 0.051851 0.122020
12.86386 1.02416 -0.30535 0.008044 -0.075340 -0.536736
10.32961 1.21144 13.58793 0.773250 0.139142 0.044935
11.22173 5.47414 1.38982 0.167841 0.132721 -0.464516
13.61732 6.81080 4.31110 0.045773 -0.913743 0.312018
10.96945 7.92067 0.56045 0.064549 0.175755 0.288674
13.28763 9.21494 5.03867 0.368228 0.434667 0.388799
14.15152 8.84889 2.50358 -0.299989 -0.547155 0.106159
11.72218 8.33482 3.08578 -0.570008 0.043349 -0.159152
12.85650 6.33437 6.91614 0.189011 -0.336948 -0.113002
10.53618 6.07762 6.01589 -0.705974 -0.321159 -0.452327
10.70710 5.63657 8.64171 0.442275 -0.691974 0.029467
13.68728 6.90489 11.59177 0.022119 -0.710698 0.245135
10.82977 8.02863 7.81417 0.389787 -0.052460 0.053375
13.21193 9.30395 12.25593 0.278378 0.537646 0.383906
14.03589 8.88609 9.73290 0.154271 -0.397306 0.313704
11.63429 8.30449 10.35410 -0.469217 -0.126367 0.106963
13.05570 6.50978 14.23088 0.055377 -0.553569 -0.287762
10.63778 6.00179 13.50343 -1.190606 -0.367183 -1.037238
11.19784 10.38512 1.32475 -0.033476 -0.172466 -0.019910
13.46221 11.68554 4.26242 -0.020663 -0.171301 0.207146
10.64866 12.79281 0.52066 -0.251946 0.082624 0.053812
13.07860 14.10120 5.06802 0.081005 0.872551 0.197530
13.90268 13.66692 2.56108 0.250849 -0.005657 -0.248246
11.42407 13.16759 3.10399 -0.054775 0.149919 -0.069124
12.89270 11.19030 6.82416 0.032493 -0.002783 0.230843
10.42542 10.80226 6.08254 0.316187 0.483575 0.468870
11.12159 10.41002 8.69431 -0.160514 0.312135 0.109483
13.79279 11.71040 11.35060 0.158355 -1.625922 1.079273
11.02722 12.83238 7.79349 -0.313681 1.295055 0.463168
13.65485 14.10075 12.33031 -0.501843 -0.524543 -0.228559
14.19886 13.83887 9.79703 1.204328 0.254077 -0.520426
11.74432 13.29761 10.34994 0.454642 0.338536 0.264633
10.29940 10.68209 13.47712 0.468206 0.488472 0.430947
0.86590 0.39709 6.14780 -0.230246 -0.465058 0.205701
3.08482 1.62806 11.74351 -0.919721 -0.048875 0.011593
3.21476 6.76568 6.71005 -0.057277 0.695993 0.148319
3.13282 11.61690 6.70136 0.678582 1.577680 -0.570197
3.04839 11.64737 14.00322 1.060783 1.541212 -0.748874
7.91250 1.70126 11.72521 -0.353848 0.137583 0.095281
6.68219 8.02709 2.99411 -0.867958 -1.342463 -0.752383
12.87590 1.83131 11.65866 -0.360765 -0.626283 0.124861
12.83988 11.72614 13.98841 2.443062 -4.829075 3.891954
0.91436 14.09601 6.63524 -0.573699 0.879520 -0.400973
2.03009 1.54525 12.19693 1.059912 0.634827 -0.474519
3.25279 7.82451 6.29331 -0.492452 -0.835735 0.283005
2.99532 12.61284 6.13052 -0.283809 -1.079329 0.759658
2.82637 12.57946 13.37616 -0.155742 -0.839715 0.616053
6.91028 1.66972 12.23330 0.420047 0.470747 -0.292290
6.78747 7.04290 2.41276 0.293131 0.881308 0.684715
11.81368 1.61598 12.01602 0.826203 0.683791 -0.150034
12.69292 12.55154 13.50883 -1.139707 5.343608 -3.077576
1.58262 0.22391 5.32060 -0.536073 0.526247 -0.102323
2.95944 0.87351 10.93387 0.434156 0.764917 -0.064592
3.93115 6.89922 7.54587 -0.456631 -0.445045 0.054735
3.90758 11.99867 7.40972 -0.716925 -0.534737 0.166556
3.83988 12.11524 14.64618 -0.765463 -0.513765 0.070597
7.71201 0.98542 10.90298 0.400660 0.561080 -0.145770
5.88397 7.68159 3.67972 0.603148 0.401842 0.322335
12.88887 1.14083 10.78368 0.407568 0.621583 0.043568
13.65970 12.04918 0.01608 -1.517123 -0.531931 -0.646755
-----------------------------------------------------------------------------------
total drift: 0.002399 -0.045900 -0.074078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1764.3079662440 eV
energy without entropy= -1764.5369947381 energy(sigma->0) = -1764.38430908
d Force = 0.9293507E+00[-0.140E-01, 0.187E+01] d Energy = 0.9309396E+00-0.159E-02
d Force = 0.5505879E+02[ 0.525E+02, 0.576E+02] d Ewald = 0.5506770E+02-0.890E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.4520132E+00 (-0.1504426E+03)
number of electron 1151.9999893 magnetization
augmentation part 78.6852443 magnetization
free energy = -0.176475998425E+04 energy without entropy= -0.176481331648E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3055437E+01 (-0.3817788E+01)
number of electron 1151.9999891 magnetization
augmentation part 78.9534841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8281
0.8281
free energy = -0.176781542140E+04 energy without entropy= -0.176790936188E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3978049E+00 (-0.1477742E+00)
number of electron 1151.9999891 magnetization
augmentation part 78.7914805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
1.1421 1.1421
free energy = -0.176741761648E+04 energy without entropy= -0.176755023929E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1310371E+00 (-0.1255069E+00)
number of electron 1151.9999892 magnetization
augmentation part 78.7537850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
1.9364 1.0868 0.5963
free energy = -0.176728657940E+04 energy without entropy= -0.176739788329E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.5593347E-01 (-0.8580686E-01)
number of electron 1151.9999890 magnetization
augmentation part 78.7171972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0761
1.9719 1.0782 0.7352 0.5189
free energy = -0.176723064593E+04 energy without entropy= -0.176735125156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1750136E-01 (-0.2770885E-01)
number of electron 1151.9999891 magnetization
augmentation part 78.7217061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0131
2.0546 1.0322 1.0322 0.4732 0.4732
free energy = -0.176721314457E+04 energy without entropy= -0.176733883868E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.4132960E-02 (-0.7547639E-02)
number of electron 1151.9999891 magnetization
augmentation part 78.7290823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0429
2.2767 1.1474 1.1474 0.5780 0.5540 0.5540
free energy = -0.176720901161E+04 energy without entropy= -0.176733516974E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1900292E-02 (-0.1643496E-02)
number of electron 1151.9999891 magnetization
augmentation part 78.7304609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
2.4478 1.2574 1.2574 0.7611 0.7611 0.5166 0.5166
free energy = -0.176720711131E+04 energy without entropy= -0.176733268116E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1480141E-02 (-0.6407945E-03)
number of electron 1151.9999891 magnetization
augmentation part 78.7313417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
2.6091 1.4276 1.4276 0.8353 0.8353 0.5350 0.5350 0.5970
free energy = -0.176720563117E+04 energy without entropy= -0.176732978943E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.6052443E-03 (-0.2096370E-03)
number of electron 1151.9999891 magnetization
augmentation part 78.7311497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
2.7013 1.8028 1.2243 0.9225 0.9225 0.6564 0.6564 0.5488 0.5488
free energy = -0.176720502593E+04 energy without entropy= -0.176732834475E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2050381E-03 (-0.7064357E-04)
number of electron 1151.9999891 magnetization
augmentation part 78.7317705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.7549 1.9634 1.1203 1.0080 1.0080 0.7859 0.7859 0.5354 0.5354 0.5947
free energy = -0.176720482089E+04 energy without entropy= -0.176732787454E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1259692E-03 (-0.2049639E-04)
number of electron 1151.9999891 magnetization
augmentation part 78.7316359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
3.2666 2.4085 1.3594 1.3594 0.9116 0.9116 0.7393 0.7393 0.5397 0.5397
0.6315
free energy = -0.176720469492E+04 energy without entropy= -0.176732728027E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1093776E-03 (-0.1038996E-04)
number of electron 1151.9999891 magnetization
augmentation part 78.7316289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
3.2385 2.4829 1.4357 1.4357 0.9945 0.9945 0.7744 0.7744 0.5398 0.5398
0.7305 0.6545
free energy = -0.176720458555E+04 energy without entropy= -0.176732664141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2291432E-05 (-0.1571004E-04)
number of electron 1151.9999891 magnetization
augmentation part 78.7316804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
3.3444 2.5208 1.4580 1.4580 1.0255 1.0255 0.7725 0.7725 0.6767 0.6767
0.5401 0.5401 0.2904
free energy = -0.176720458325E+04 energy without entropy= -0.176732649709E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.4725123E-05 (-0.1858686E-05)
number of electron 1151.9999891 magnetization
augmentation part 78.7316804 magnetization
free energy = -0.176720457853E+04 energy without entropy= -0.176732642613E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.8373 2 -87.9013 3 -87.9291 4 -87.6066 5 -87.2734
6 -87.5967 7 -87.5023 8 -87.2453 9 -88.0010 10 -87.1472
11 -87.8909 12 -87.8090 13 -87.0494 14 -87.6556 15 -87.5709
16 -87.8229 17 -87.5268 18 -87.5109 19 -88.0085 20 -88.0129
21 -87.1564 22 -87.3543 23 -87.6662 24 -88.0435 25 -87.7428
26 -87.8625 27 -88.0951 28 -87.8992 29 -87.7062 30 -87.4160
31 -87.6126 32 -87.0947 33 -87.9553 34 -87.4725 35 -87.2012
36 -87.1865 37 -87.8322 38 -87.7043 39 -87.9332 40 -87.8344
41 -87.9088 42 -87.8478 43 -87.9055 44 -87.9999 45 -87.9962
46 -87.6794 47 -87.8202 48 -88.0806 49 -87.7353 50 -87.2965
51 -87.9310 52 -87.6964 53 -87.9220 54 -87.5952 55 -87.6813
56 -87.2197 57 -88.0335 58 -87.5964 59 -87.7260 60 -87.9916
61 -87.7140 62 -87.6518 63 -87.8365 64 -87.8200 65 -87.1526
66 -87.8459 67 -87.5930 68 -87.8453 69 -87.8624 70 -87.0622
71 -87.9650 72 -87.9288 73 -73.6064 74 -73.4699 75 -73.4308
76 -73.3297 77 -73.5276 78 -73.4134 79 -73.5020 80 -73.1147
81 -73.2543 82 -73.3201 83 -73.3052 84 -73.0579 85 -73.5798
86 -73.5758 87 -73.7982 88 -73.3852 89 -73.7289 90 -73.7344
91 -73.4216 92 -73.5070 93 -73.3114 94 -73.3134 95 -73.3222
96 -73.1901 97 -73.6710 98 -73.4746 99 -73.5329 100 -73.4275
101 -73.5488 102 -73.9311 103 -73.6567 104 -73.5531 105 -73.6569
106 -73.7607 107 -73.9858 108 -73.6422 109 -73.4239 110 -73.4821
111 -73.1609 112 -73.5542 113 -74.0070 114 -73.7381 115 -73.3419
116 -73.6139 117 -73.4712 118 -73.6845 119 -73.4549 120 -73.6410
121 -73.8613 122 -73.4654 123 -73.5019 124 -73.4550 125 -73.3582
126 -73.2771 127 -73.1532 128 -73.1071 129 -73.3947 130 -73.6684
131 -73.7403 132 -73.3743 133 -73.4737 134 -73.6648 135 -73.3997
136 -73.4897 137 -73.4480 138 -73.5064 139 -73.3293 140 -73.6750
141 -73.4502 142 -73.5592 143 -73.6617 144 -73.6411 145 -73.6988
146 -73.6651 147 -73.7236 148 -73.6667 149 -73.7031 150 -73.6076
151 -73.6210 152 -73.6491 153 -73.6421 154 -73.7568 155 -73.5837
156 -73.5531 157 -73.5945 158 -73.8766 159 -73.5913 160 -73.5021
161 -73.4560 162 -73.4279 163 -73.2313 164 -73.4074 165 -73.2283
166 -73.5623 167 -73.5748 168 -73.5501 169 -73.4855 170 -73.4881
171 -73.6082 172 -73.4114 173 -73.1837 174 -73.2243 175 -73.6960
176 -73.4453 177 -73.7566 178 -73.5498 179 -73.5999 180 -73.6882
181 -73.6462 182 -73.6465 183 -73.4842 184 -73.4166 185 -73.4204
186 -73.3820 187 -73.7224 188 -73.4012 189 -73.5536 190 -73.6219
191 -73.5915 192 -73.5332 193 -73.3455 194 -73.6866 195 -73.3438
196 -73.4440 197 -73.7813 198 -73.5210 199 -73.6040 200 -73.5612
201 -73.6579 202 -73.2624 203 -73.6167 204 -73.7627 205 -73.7786
206 -73.8120 207 -73.3431 208 -50.8523 209 -50.9834 210 -50.8053
211 -50.9176 212 -50.9726 213 -50.8921 214 -50.6925 215 -51.0811
216 -50.7104 217 -34.5661 218 -34.7861 219 -34.6673 220 -34.6608
221 -34.9898 222 -34.5059 223 -34.5946 224 -34.9105 225 -34.2077
226 -34.8400 227 -35.0576 228 -34.8948 229 -35.3592 230 -35.3086
231 -35.0725 232 -35.0734 233 -34.9444 234 -35.5478
E-fermi : 0.4931 XC(G=0): -8.4798 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1510 2.00000
2 -19.0401 2.00000
3 -19.0048 2.00000
4 -18.9668 2.00000
5 -18.9507 2.00000
6 -18.9037 2.00000
7 -18.8755 2.00000
8 -18.8342 2.00000
9 -18.8102 2.00000
10 -18.7912 2.00000
11 -18.7676 2.00000
12 -18.7635 2.00000
13 -18.7397 2.00000
14 -18.7163 2.00000
15 -18.6981 2.00000
16 -18.6746 2.00000
17 -18.6342 2.00000
18 -18.6113 2.00000
19 -18.6077 2.00000
20 -18.5853 2.00000
21 -18.5559 2.00000
22 -18.5428 2.00000
23 -18.5133 2.00000
24 -18.5025 2.00000
25 -18.4725 2.00000
26 -18.4445 2.00000
27 -18.4102 2.00000
28 -18.3914 2.00000
29 -18.3389 2.00000
30 -18.3272 2.00000
31 -18.2999 2.00000
32 -18.2759 2.00000
33 -18.2502 2.00000
34 -18.2130 2.00000
35 -18.1871 2.00000
36 -18.1832 2.00000
37 -18.1544 2.00000
38 -18.1106 2.00000
39 -18.0903 2.00000
40 -18.0433 2.00000
41 -18.0086 2.00000
42 -17.9931 2.00000
43 -17.9503 2.00000
44 -17.9342 2.00000
45 -17.9174 2.00000
46 -17.9060 2.00000
47 -17.8998 2.00000
48 -17.8606 2.00000
49 -17.8098 2.00000
50 -17.7986 2.00000
51 -17.7703 2.00000
52 -17.7649 2.00000
53 -17.7544 2.00000
54 -17.7133 2.00000
55 -17.6871 2.00000
56 -17.6864 2.00000
57 -17.6553 2.00000
58 -17.6273 2.00000
59 -17.6114 2.00000
60 -17.6056 2.00000
61 -17.5876 2.00000
62 -17.5807 2.00000
63 -17.5602 2.00000
64 -17.5272 2.00000
65 -17.5203 2.00000
66 -17.5050 2.00000
67 -17.4660 2.00000
68 -17.4409 2.00000
69 -17.4166 2.00000
70 -17.4058 2.00000
71 -17.3814 2.00000
72 -17.3673 2.00000
73 -17.3657 2.00000
74 -17.3495 2.00000
75 -17.3380 2.00000
76 -17.3310 2.00000
77 -17.3254 2.00000
78 -17.3161 2.00000
79 -17.3037 2.00000
80 -17.3012 2.00000
81 -17.2811 2.00000
82 -17.2772 2.00000
83 -17.2699 2.00000
84 -17.2655 2.00000
85 -17.2535 2.00000
86 -17.2516 2.00000
87 -17.2322 2.00000
88 -17.2291 2.00000
89 -17.2193 2.00000
90 -17.2142 2.00000
91 -17.1944 2.00000
92 -17.1895 2.00000
93 -17.1822 2.00000
94 -17.1688 2.00000
95 -17.1598 2.00000
96 -17.1553 2.00000
97 -17.1523 2.00000
98 -17.1453 2.00000
99 -17.1386 2.00000
100 -17.1264 2.00000
101 -17.1231 2.00000
102 -17.1207 2.00000
103 -17.1177 2.00000
104 -17.1052 2.00000
105 -17.0928 2.00000
106 -17.0898 2.00000
107 -17.0886 2.00000
108 -17.0807 2.00000
109 -17.0637 2.00000
110 -17.0553 2.00000
111 -17.0481 2.00000
112 -17.0472 2.00000
113 -17.0434 2.00000
114 -17.0354 2.00000
115 -17.0326 2.00000
116 -17.0171 2.00000
117 -17.0074 2.00000
118 -17.0044 2.00000
119 -16.9954 2.00000
120 -16.9824 2.00000
121 -16.9731 2.00000
122 -16.9647 2.00000
123 -16.9558 2.00000
124 -16.9507 2.00000
125 -16.9448 2.00000
126 -16.9357 2.00000
127 -16.9282 2.00000
128 -16.9067 2.00000
129 -16.8853 2.00000
130 -16.8647 2.00000
131 -16.8224 2.00000
132 -16.8208 2.00000
133 -16.7998 2.00000
134 -16.6821 2.00000
135 -16.6437 2.00000
136 -10.4399 2.00000
137 -10.3044 2.00000
138 -10.2972 2.00000
139 -10.2401 2.00000
140 -10.1025 2.00000
141 -10.1000 2.00000
142 -10.0633 2.00000
143 -10.0434 2.00000
144 -10.0030 2.00000
145 -9.0792 2.00000
146 -8.6706 2.00000
147 -8.6375 2.00000
148 -8.5972 2.00000
149 -8.5589 2.00000
150 -8.4630 2.00000
151 -8.3958 2.00000
152 -8.3362 2.00000
153 -8.2993 2.00000
154 -8.2423 2.00000
155 -8.2185 2.00000
156 -8.1902 2.00000
157 -8.1582 2.00000
158 -8.1339 2.00000
159 -8.0839 2.00000
160 -8.0607 2.00000
161 -8.0426 2.00000
162 -7.9962 2.00000
163 -7.9497 2.00000
164 -7.8549 2.00000
165 -7.8209 2.00000
166 -7.7840 2.00000
167 -7.7708 2.00000
168 -7.7092 2.00000
169 -7.6816 2.00000
170 -7.6476 2.00000
171 -7.6374 2.00000
172 -7.5852 2.00000
173 -7.5245 2.00000
174 -7.4647 2.00000
175 -7.3876 2.00000
176 -7.1774 2.00000
177 -7.1603 2.00000
178 -7.1120 2.00000
179 -7.0984 2.00000
180 -7.0535 2.00000
181 -7.0408 2.00000
182 -7.0205 2.00000
183 -6.9804 2.00000
184 -6.9035 2.00000
185 -6.8224 2.00000
186 -6.5909 2.00000
187 -6.5555 2.00000
188 -6.5504 2.00000
189 -6.4601 2.00000
190 -6.4486 2.00000
191 -6.4147 2.00000
192 -6.3917 2.00000
193 -6.3582 2.00000
194 -6.3453 2.00000
195 -6.3196 2.00000
196 -6.2806 2.00000
197 -6.2109 2.00000
198 -6.1723 2.00000
199 -6.1376 2.00000
200 -6.1253 2.00000
201 -6.0761 2.00000
202 -6.0353 2.00000
203 -6.0029 2.00000
204 -5.9978 2.00000
205 -5.9391 2.00000
206 -5.9287 2.00000
207 -5.8969 2.00000
208 -5.8626 2.00000
209 -5.8419 2.00000
210 -5.8123 2.00000
211 -5.7179 2.00000
212 -5.6929 2.00000
213 -5.6362 2.00000
214 -5.6132 2.00000
215 -5.5505 2.00000
216 -5.5456 2.00000
217 -5.4209 2.00000
218 -5.3876 2.00000
219 -5.3582 2.00000
220 -5.3514 2.00000
221 -5.3238 2.00000
222 -5.3152 2.00000
223 -5.2911 2.00000
224 -5.2845 2.00000
225 -5.2643 2.00000
226 -5.2534 2.00000
227 -5.2290 2.00000
228 -5.2166 2.00000
229 -5.1973 2.00000
230 -5.1906 2.00000
231 -5.1822 2.00000
232 -5.1795 2.00000
233 -5.1699 2.00000
234 -5.1589 2.00000
235 -5.1422 2.00000
236 -5.1377 2.00000
237 -5.1256 2.00000
238 -5.1111 2.00000
239 -5.1000 2.00000
240 -5.0948 2.00000
241 -5.0839 2.00000
242 -5.0586 2.00000
243 -5.0493 2.00000
244 -5.0353 2.00000
245 -5.0282 2.00000
246 -5.0197 2.00000
247 -5.0058 2.00000
248 -4.9950 2.00000
249 -4.9888 2.00000
250 -4.9800 2.00000
251 -4.9717 2.00000
252 -4.9523 2.00000
253 -4.9507 2.00000
254 -4.9450 2.00000
255 -4.9364 2.00000
256 -4.9321 2.00000
257 -4.9252 2.00000
258 -4.9091 2.00000
259 -4.9031 2.00000
260 -4.8763 2.00000
261 -4.8699 2.00000
262 -4.8519 2.00000
263 -4.8486 2.00000
264 -4.8475 2.00000
265 -4.8427 2.00000
266 -4.8192 2.00000
267 -4.8095 2.00000
268 -4.7968 2.00000
269 -4.7903 2.00000
270 -4.7792 2.00000
271 -4.7659 2.00000
272 -4.7612 2.00000
273 -4.7337 2.00000
274 -4.7125 2.00000
275 -4.7054 2.00000
276 -4.6719 2.00000
277 -4.6666 2.00000
278 -4.6103 2.00000
279 -4.6020 2.00000
280 -3.6565 2.00000
281 -3.5766 2.00000
282 -3.5505 2.00000
283 -3.5247 2.00000
284 -3.4858 2.00000
285 -3.4392 2.00000
286 -3.4271 2.00000
287 -3.3907 2.00000
288 -3.3808 2.00000
289 -3.3449 2.00000
290 -3.3030 2.00000
291 -3.2886 2.00000
292 -3.2786 2.00000
293 -3.2317 2.00000
294 -3.2197 2.00000
295 -3.2055 2.00000
296 -3.1437 2.00000
297 -3.1017 2.00000
298 -3.0707 2.00000
299 -3.0398 2.00000
300 -3.0193 2.00000
301 -3.0023 2.00000
302 -2.9916 2.00000
303 -2.9645 2.00000
304 -2.9348 2.00000
305 -2.9213 2.00000
306 -2.9134 2.00000
307 -2.8986 2.00000
308 -2.8935 2.00000
309 -2.8700 2.00000
310 -2.8498 2.00000
311 -2.8469 2.00000
312 -2.8311 2.00000
313 -2.8261 2.00000
314 -2.8156 2.00000
315 -2.8034 2.00000
316 -2.8023 2.00000
317 -2.7789 2.00000
318 -2.7567 2.00000
319 -2.7356 2.00000
320 -2.7303 2.00000
321 -2.7176 2.00000
322 -2.7135 2.00000
323 -2.6969 2.00000
324 -2.6911 2.00000
325 -2.6749 2.00000
326 -2.6655 2.00000
327 -2.6394 2.00000
328 -2.6286 2.00000
329 -2.6127 2.00000
330 -2.6064 2.00000
331 -2.5981 2.00000
332 -2.5603 2.00000
333 -2.5556 2.00000
334 -2.5520 2.00000
335 -2.5369 2.00000
336 -2.5306 2.00000
337 -2.4983 2.00000
338 -2.4929 2.00000
339 -2.4788 2.00000
340 -2.4700 2.00000
341 -2.4561 2.00000
342 -2.4503 2.00000
343 -2.4361 2.00000
344 -2.4336 2.00000
345 -2.4170 2.00000
346 -2.3982 2.00000
347 -2.3964 2.00000
348 -2.3816 2.00000
349 -2.3731 2.00000
350 -2.3636 2.00000
351 -2.3517 2.00000
352 -2.3409 2.00000
353 -2.3312 2.00000
354 -2.3266 2.00000
355 -2.3066 2.00000
356 -2.2924 2.00000
357 -2.2811 2.00000
358 -2.2666 2.00000
359 -2.2592 2.00000
360 -2.2368 2.00000
361 -2.2281 2.00000
362 -2.2174 2.00000
363 -2.2070 2.00000
364 -2.1873 2.00000
365 -2.1839 2.00000
366 -2.1650 2.00000
367 -2.1547 2.00000
368 -2.1390 2.00000
369 -2.1223 2.00000
370 -2.1129 2.00000
371 -2.0868 2.00000
372 -2.0787 2.00000
373 -2.0620 2.00000
374 -2.0528 2.00000
375 -2.0336 2.00000
376 -2.0178 2.00000
377 -2.0165 2.00000
378 -2.0084 2.00000
379 -1.9982 2.00000
380 -1.9851 2.00000
381 -1.9781 2.00000
382 -1.9546 2.00000
383 -1.9448 2.00000
384 -1.9434 2.00000
385 -1.9367 2.00000
386 -1.9213 2.00000
387 -1.9129 2.00000
388 -1.9059 2.00000
389 -1.8944 2.00000
390 -1.8922 2.00000
391 -1.8746 2.00000
392 -1.8623 2.00000
393 -1.8557 2.00000
394 -1.8428 2.00000
395 -1.8340 2.00000
396 -1.8298 2.00000
397 -1.8273 2.00000
398 -1.8098 2.00000
399 -1.7910 2.00000
400 -1.7830 2.00000
401 -1.7682 2.00000
402 -1.7604 2.00000
403 -1.7580 2.00000
404 -1.7511 2.00000
405 -1.7360 2.00000
406 -1.7152 2.00000
407 -1.7057 2.00000
408 -1.7017 2.00000
409 -1.6916 2.00000
410 -1.6856 2.00000
411 -1.6752 2.00000
412 -1.6699 2.00000
413 -1.6543 2.00000
414 -1.6429 2.00000
415 -1.6356 2.00000
416 -1.6217 2.00000
417 -1.6072 2.00000
418 -1.6013 2.00000
419 -1.5992 2.00000
420 -1.5933 2.00000
421 -1.5865 2.00000
422 -1.5731 2.00000
423 -1.5631 2.00000
424 -1.5529 2.00000
425 -1.5474 2.00000
426 -1.5398 2.00000
427 -1.5281 2.00000
428 -1.5142 2.00000
429 -1.5113 2.00000
430 -1.5084 2.00000
431 -1.5001 2.00000
432 -1.4922 2.00000
433 -1.4674 2.00000
434 -1.4608 2.00000
435 -1.4561 2.00000
436 -1.4365 2.00000
437 -1.4335 2.00000
438 -1.4056 2.00000
439 -1.4003 2.00000
440 -1.3895 2.00000
441 -1.3807 2.00000
442 -1.3673 2.00000
443 -1.3583 2.00000
444 -1.3483 2.00000
445 -1.3389 2.00000
446 -1.3335 2.00000
447 -1.3187 2.00000
448 -1.3161 2.00000
449 -1.3080 2.00000
450 -1.2982 2.00000
451 -1.2793 2.00000
452 -1.2706 2.00000
453 -1.2629 2.00000
454 -1.2506 2.00000
455 -1.2432 2.00000
456 -1.2333 2.00000
457 -1.2226 2.00000
458 -1.2135 2.00000
459 -1.2084 2.00000
460 -1.1918 2.00000
461 -1.1830 2.00000
462 -1.1661 2.00000
463 -1.1611 2.00000
464 -1.1532 2.00000
465 -1.1366 2.00000
466 -1.1297 2.00000
467 -1.1164 2.00000
468 -1.1003 2.00000
469 -1.0881 2.00000
470 -1.0817 2.00000
471 -1.0733 2.00000
472 -1.0719 2.00000
473 -1.0507 2.00000
474 -1.0436 2.00000
475 -1.0361 2.00000
476 -1.0203 2.00000
477 -0.9987 2.00000
478 -0.9957 2.00000
479 -0.9831 2.00000
480 -0.9582 2.00000
481 -0.9493 2.00000
482 -0.9407 2.00000
483 -0.9375 2.00000
484 -0.9268 2.00000
485 -0.9162 2.00000
486 -0.9144 2.00000
487 -0.9035 2.00000
488 -0.8843 2.00000
489 -0.8763 2.00000
490 -0.8557 2.00000
491 -0.8474 2.00000
492 -0.8378 2.00000
493 -0.8248 2.00000
494 -0.8142 2.00000
495 -0.7980 2.00000
496 -0.7952 2.00000
497 -0.7887 2.00000
498 -0.7766 2.00000
499 -0.7700 2.00000
500 -0.7569 2.00000
501 -0.7411 2.00000
502 -0.7320 2.00000
503 -0.7271 2.00000
504 -0.7144 2.00000
505 -0.7110 2.00000
506 -0.7055 2.00000
507 -0.6972 2.00000
508 -0.6780 2.00000
509 -0.6672 2.00000
510 -0.6651 2.00000
511 -0.6474 2.00000
512 -0.6365 2.00000
513 -0.6342 2.00000
514 -0.6221 2.00000
515 -0.6116 2.00000
516 -0.6064 2.00000
517 -0.5939 2.00000
518 -0.5852 2.00000
519 -0.5807 2.00000
520 -0.5759 2.00000
521 -0.5524 2.00000
522 -0.5451 2.00000
523 -0.5255 2.00000
524 -0.5185 2.00000
525 -0.5125 2.00000
526 -0.4987 2.00000
527 -0.4844 2.00000
528 -0.4736 2.00000
529 -0.4648 2.00000
530 -0.4552 2.00000
531 -0.4402 2.00000
532 -0.4346 2.00000
533 -0.4226 2.00000
534 -0.4187 2.00000
535 -0.4031 2.00000
536 -0.3941 2.00000
537 -0.3816 2.00000
538 -0.3680 2.00000
539 -0.3635 2.00000
540 -0.3532 2.00000
541 -0.3328 2.00000
542 -0.3202 2.00000
543 -0.3131 2.00000
544 -0.3023 2.00000
545 -0.2890 2.00000
546 -0.2803 2.00000
547 -0.2723 2.00000
548 -0.2635 2.00000
549 -0.2503 2.00000
550 -0.2435 2.00000
551 -0.2339 2.00000
552 -0.2242 2.00000
553 -0.1950 2.00001
554 -0.1867 2.00002
555 -0.1801 2.00002
556 -0.1634 2.00004
557 -0.1484 2.00006
558 -0.1404 2.00007
559 -0.1231 2.00012
560 -0.1121 2.00016
561 -0.0933 2.00027
562 -0.0686 2.00052
563 -0.0325 2.00128
564 -0.0131 2.00201
565 0.0240 2.00449
566 0.0524 2.00785
567 0.0875 2.01459
568 0.1152 2.02249
569 0.2027 2.05948
570 0.2322 2.06916
571 0.2564 2.07036
572 0.2959 2.04723
573 0.3166 2.01641
574 0.3337 1.97848
575 0.3517 1.92447
576 0.3855 1.78038
577 5.5016 -0.00000
578 6.4286 0.00000
579 6.5177 0.00000
580 6.5486 0.00000
581 6.5889 0.00000
582 6.6169 0.00000
583 6.7477 0.00000
584 7.0821 0.00000
585 7.1190 0.00000
586 7.1691 0.00000
587 7.1976 0.00000
588 7.2290 0.00000
589 7.2677 0.00000
590 7.2754 0.00000
591 7.3477 0.00000
592 7.3714 0.00000
593 7.3904 0.00000
594 7.4204 0.00000
595 7.5098 0.00000
596 7.6905 0.00000
597 7.7349 0.00000
598 7.7816 0.00000
599 7.8196 0.00000
600 7.8528 0.00000
601 7.8583 0.00000
602 7.9000 0.00000
603 7.9057 0.00000
604 7.9290 0.00000
605 7.9981 0.00000
606 8.0110 0.00000
607 8.0333 0.00000
608 8.0692 0.00000
609 8.1299 0.00000
610 8.1369 0.00000
611 8.1657 0.00000
612 8.1943 0.00000
613 8.2181 0.00000
614 8.2518 0.00000
615 8.2565 0.00000
616 8.2816 0.00000
617 8.2998 0.00000
618 8.3527 0.00000
619 8.3735 0.00000
620 8.3865 0.00000
621 8.4192 0.00000
622 8.4454 0.00000
623 8.4890 0.00000
624 8.4928 0.00000
625 8.5254 0.00000
626 8.5409 0.00000
627 8.5602 0.00000
628 8.5754 0.00000
629 8.5898 0.00000
630 8.6158 0.00000
631 8.6374 0.00000
632 8.6549 0.00000
633 8.6818 0.00000
634 8.6973 0.00000
635 8.7171 0.00000
636 8.7290 0.00000
637 8.7495 0.00000
638 8.7754 0.00000
639 8.7848 0.00000
640 8.7873 0.00000
641 8.8386 0.00000
642 8.8578 0.00000
643 8.8623 0.00000
644 8.8813 0.00000
645 8.9049 0.00000
646 8.9218 0.00000
647 8.9284 0.00000
648 8.9562 0.00000
649 8.9771 0.00000
650 9.0015 0.00000
651 9.0324 0.00000
652 9.0428 0.00000
653 9.0612 0.00000
654 9.0677 0.00000
655 9.0997 0.00000
656 9.1025 0.00000
657 9.1322 0.00000
658 9.1390 0.00000
659 9.1565 0.00000
660 9.1744 0.00000
661 9.1796 0.00000
662 9.2088 0.00000
663 9.2154 0.00000
664 9.2405 0.00000
665 9.2549 0.00000
666 9.2788 0.00000
667 9.2922 0.00000
668 9.3087 0.00000
669 9.3114 0.00000
670 9.3331 0.00000
671 9.3462 0.00000
672 9.3593 0.00000
673 9.3780 0.00000
674 9.4027 0.00000
675 9.4219 0.00000
676 9.4342 0.00000
677 9.4433 0.00000
678 9.4733 0.00000
679 9.4848 0.00000
680 9.4901 0.00000
681 9.5225 0.00000
682 9.5329 0.00000
683 9.5379 0.00000
684 9.5641 0.00000
685 9.5695 0.00000
686 9.5887 0.00000
687 9.5928 0.00000
688 9.6206 0.00000
689 9.6230 0.00000
690 9.6347 0.00000
691 9.6559 0.00000
692 9.6669 0.00000
693 9.6757 0.00000
694 9.6991 0.00000
695 9.7144 0.00000
696 9.7364 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.905 26.380 -0.000 -0.001 0.002 -0.001 -0.002 0.003
26.380 36.815 -0.001 -0.002 0.002 -0.001 -0.003 0.004
-0.000 -0.001 4.233 -0.000 0.000 7.893 -0.001 0.000
-0.001 -0.002 -0.000 4.233 -0.000 -0.001 7.893 -0.001
0.002 0.002 0.000 -0.000 4.233 0.000 -0.001 7.893
-0.001 -0.001 7.893 -0.001 0.000 14.727 -0.001 0.000
-0.002 -0.003 -0.001 7.893 -0.001 -0.001 14.728 -0.002
0.003 0.004 0.000 -0.001 7.893 0.000 -0.002 14.727
total augmentation occupancy for first ion, spin component: 1
12.424 -6.522 0.070 0.199 0.307 -0.026 -0.079 -0.120
-6.522 3.560 -0.050 -0.110 -0.183 0.016 0.044 0.071
0.070 -0.050 5.754 -0.018 -0.272 -1.878 0.009 0.103
0.199 -0.110 -0.018 5.834 -0.364 0.010 -1.922 0.131
0.307 -0.183 -0.272 -0.364 5.677 0.103 0.131 -1.851
-0.026 0.016 -1.878 0.010 0.103 0.633 -0.004 -0.039
-0.079 0.044 0.009 -1.922 0.131 -0.004 0.652 -0.049
-0.120 0.071 0.103 0.131 -1.851 -0.039 -0.049 0.624
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13873.95733-13659.85571-11536.40749 211.93519 427.09429 224.12690
Hartree 9226.83345 9347.68418 9829.58305 69.08082 217.89126 107.01198
E(xc) -5290.63013 -5289.50670 -5286.81505 0.40487 0.31587 0.11140
Local -12153.72101-12469.15888-14884.29679 -260.74312 -616.70584 -314.22219
n-local -1146.55606 -1160.41192 -1086.31290 5.02045 2.46116 1.52728
augment 584.95884 584.91828 567.98896 -1.07057 -1.60003 -1.01891
Kinetic 21139.42124 21111.48452 20803.24335 -28.83140 -36.62555 -22.37826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -85.0050045 -106.2002316 -164.3708728 -4.2037666 -7.1688485 -4.8418057
in kB -42.6395111 -53.2712866 -82.4503651 -2.1086588 -3.5959788 -2.4287067
external PRESSURE = -59.4537209 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.186E+01 -.196E+02 0.130E+02 -.151E+01 0.196E+02 -.122E+02 -.124E+01 0.251E+00 -.116E+01 0.437E-03 0.752E-03 0.200E-02
0.218E+01 -.503E+01 -.548E+01 -.278E+01 0.682E+01 0.549E+01 0.863E+00 -.127E+01 -.108E+00 -.120E-02 -.119E-02 -.161E-02
0.193E+02 -.137E+02 0.150E+02 -.182E+02 0.117E+02 -.133E+02 -.218E+00 0.685E+00 -.170E+01 -.381E-02 -.552E-03 0.142E-02
0.418E+01 0.619E+01 -.613E+01 -.583E+01 -.510E+01 0.687E+01 0.240E+01 -.103E+01 -.391E+00 -.381E-02 -.598E-03 -.319E-02
0.412E+02 -.258E+02 0.344E+02 -.432E+02 0.221E+02 -.380E+02 0.100E+01 0.346E+01 0.479E+01 -.225E-02 -.951E-03 -.219E-02
0.645E+01 -.398E+02 0.350E+02 -.958E+01 0.438E+02 -.401E+02 0.350E+01 -.422E+01 0.564E+01 0.363E-03 -.159E-02 0.503E-03
0.194E+02 0.225E+02 0.197E+02 -.173E+02 -.211E+02 -.173E+02 -.180E+01 -.239E+01 -.189E+01 -.248E-03 0.131E-02 0.966E-04
-.103E+02 0.618E+02 -.245E+02 0.709E+01 -.641E+02 0.253E+02 0.349E+01 0.279E+01 -.113E+01 -.814E-03 -.103E-02 0.328E-02
-.180E+02 0.158E+02 0.186E+01 0.157E+02 -.153E+02 -.235E+01 0.261E+01 -.106E+01 -.653E+00 -.156E-02 -.146E-02 0.107E-02
0.545E+02 0.848E+01 -.443E+02 -.557E+02 -.686E+01 0.479E+02 0.431E+00 -.179E+01 -.400E+01 -.237E-02 -.130E-03 -.124E-02
0.204E+02 -.344E+01 0.357E+01 -.186E+02 0.286E+01 -.254E+01 -.192E+01 -.308E+00 -.244E+00 -.248E-02 -.929E-03 0.114E-02
0.330E+01 -.183E+01 -.242E+01 -.414E+01 0.897E+00 0.216E+01 0.734E+00 0.648E+00 -.149E+00 -.341E-02 0.241E-03 -.111E-02
-.777E+02 0.209E+02 0.250E+02 0.786E+02 -.191E+02 -.262E+02 -.311E+00 -.191E+01 0.121E+01 -.483E-02 0.554E-03 -.223E-02
0.134E+02 0.277E+02 -.145E+02 -.127E+02 -.272E+02 0.122E+02 -.217E+01 -.715E+00 0.241E+01 -.827E-03 0.355E-03 0.517E-03
-.236E+01 -.508E+00 -.284E+01 0.249E+01 0.683E-01 0.207E+01 0.307E+00 0.467E+00 0.210E+00 -.576E-03 0.623E-03 -.915E-03
0.129E+02 0.181E+01 0.137E+01 -.124E+02 -.234E+01 -.864E+00 -.577E-01 -.541E+00 -.119E+01 0.653E-03 0.191E-02 0.144E-02
-.422E+02 -.843E+01 0.305E+02 0.470E+02 0.797E+01 -.313E+02 -.521E+01 0.174E+01 -.476E+00 0.232E-02 0.103E-02 0.729E-03
0.258E+02 0.129E+02 -.315E+02 -.294E+02 -.920E+01 0.360E+02 0.350E+01 -.419E+01 -.421E+01 -.130E-02 0.923E-03 0.137E-02
-.525E+01 0.100E+01 -.168E+02 0.361E+01 -.419E+00 0.137E+02 0.211E+01 -.190E+00 0.351E+01 -.700E-03 0.141E-02 0.114E-02
0.252E+02 -.104E+02 -.191E+02 -.239E+02 0.819E+01 0.158E+02 -.550E-02 0.317E+01 0.452E+01 -.235E-02 0.982E-03 -.192E-02
-.525E+02 -.421E+01 0.316E+02 0.563E+02 0.456E+01 -.311E+02 -.331E+01 0.115E+01 0.855E-02 -.211E-02 -.655E-03 -.835E-03
0.411E+02 0.147E+02 -.441E+02 -.429E+02 -.102E+02 0.462E+02 0.175E+01 -.473E+01 -.160E+01 0.745E-03 0.134E-02 -.195E-03
-.107E+02 -.146E+02 -.142E+02 0.832E+01 0.155E+02 0.118E+02 0.417E+01 -.916E+00 0.121E+01 0.102E-02 -.204E-02 -.527E-03
0.140E+02 -.138E+02 -.212E+02 -.134E+02 0.122E+02 0.183E+02 -.745E+00 0.109E+01 0.449E+01 0.236E-02 -.639E-03 0.264E-02
0.511E+00 -.225E+02 0.190E+02 0.193E+00 0.221E+02 -.179E+02 -.801E+00 -.233E+00 -.146E+01 -.656E-03 -.757E-03 -.750E-03
-.184E+02 -.735E+00 0.638E+01 0.174E+02 0.169E+01 -.504E+01 0.587E+00 -.174E+00 -.131E+01 0.345E-02 -.157E-03 -.121E-02
0.970E+01 -.140E+02 0.150E+02 -.927E+01 0.119E+02 -.146E+02 -.115E+01 0.195E+01 -.961E+00 0.356E-03 -.210E-02 -.154E-02
0.238E+01 0.130E+02 0.915E+01 -.173E+01 -.116E+02 -.777E+01 0.319E+00 -.158E+01 -.733E+00 0.425E-02 -.490E-03 -.144E-02
0.927E+01 -.195E+02 -.926E+00 -.780E+01 0.188E+02 0.168E+01 -.226E+01 0.553E+00 -.254E+00 0.192E-02 -.220E-02 0.372E-03
-.340E+01 -.406E+02 0.446E+02 0.632E+00 0.441E+02 -.483E+02 0.298E+01 -.291E+01 0.394E+01 -.158E-02 -.186E-05 0.133E-02
0.232E+02 0.895E+01 0.139E+01 -.217E+02 -.885E+01 -.551E+00 -.109E+01 -.892E+00 -.472E+00 0.838E-03 -.445E-04 0.220E-02
-.423E+01 0.693E+02 -.334E+02 0.231E+01 -.720E+02 0.330E+02 0.252E+01 0.303E+01 0.163E+00 0.365E-03 -.493E-03 0.166E-02
-.984E+01 0.964E+01 -.958E+01 0.100E+02 -.983E+01 0.808E+01 -.787E+00 0.574E+00 0.203E+01 -.492E-03 -.797E-03 -.166E-02
0.188E+02 0.122E+02 -.140E+02 -.157E+02 -.118E+02 0.111E+02 -.396E+01 -.400E+00 0.402E+01 0.530E-02 -.201E-03 -.938E-03
-.205E+02 0.395E+01 -.395E+02 0.237E+02 -.688E+01 0.432E+02 -.336E+01 0.265E+01 -.242E+01 -.851E-03 0.106E-02 -.214E-02
0.550E+02 -.213E+01 0.306E+02 -.583E+02 0.818E+00 -.317E+02 0.247E+01 0.481E+00 0.168E+00 0.390E-02 -.539E-03 0.134E-02
-.252E+01 0.140E+02 -.983E+01 0.262E+01 -.140E+02 0.793E+01 -.344E+00 -.434E+00 0.225E+01 0.213E-02 0.187E-02 0.108E-02
-.582E+01 0.166E+02 -.163E+02 0.635E+01 -.170E+02 0.151E+02 -.128E+01 0.433E+00 0.740E+00 0.571E-03 -.308E-03 0.279E-03
0.774E+01 -.258E+01 -.152E+00 -.757E+01 0.201E+01 0.204E+00 -.715E+00 0.526E+00 0.260E+00 0.596E-03 0.231E-02 0.223E-02
0.370E+01 0.189E+02 -.467E+01 -.264E+01 -.174E+02 0.459E+01 -.613E+00 -.211E+01 0.616E+00 -.204E-03 0.134E-02 -.102E-02
0.184E+01 -.142E+02 0.107E+01 -.102E+01 0.117E+02 -.546E+00 -.636E+00 0.295E+01 -.114E+01 -.192E-02 0.166E-02 -.318E-02
-.599E+01 0.692E+01 0.417E+01 0.520E+01 -.657E+01 -.409E+01 0.119E+01 -.422E+00 0.509E+00 0.340E-02 0.260E-03 0.201E-02
-.744E+01 0.924E+01 -.432E+01 0.643E+01 -.714E+01 0.384E+01 0.165E+01 -.254E+01 0.466E+00 -.548E-03 0.110E-02 -.254E-02
0.195E+02 -.244E+01 -.153E+02 -.174E+02 0.221E+01 0.133E+02 -.239E+01 0.444E+00 0.179E+01 0.202E-02 0.107E-02 0.112E-03
0.103E+02 -.836E+01 0.387E+01 -.893E+01 0.721E+01 -.376E+01 -.145E+01 0.224E+01 -.643E-01 0.131E-02 0.224E-03 0.233E-02
-.240E+02 0.826E+01 -.136E+01 0.228E+02 -.771E+01 0.161E+01 0.168E+01 -.102E+01 0.137E+00 -.247E-02 0.356E-03 -.158E-02
-.777E+01 -.128E+02 -.713E+01 0.741E+01 0.132E+02 0.587E+01 0.174E+01 -.333E+00 0.853E+00 0.147E-03 -.224E-02 0.253E-02
0.240E+01 -.799E+01 -.359E+01 -.901E+00 0.823E+01 0.372E+01 -.250E+01 -.820E+00 0.145E+00 -.201E-02 -.922E-03 -.439E-03
-.415E+01 -.181E+02 0.115E+02 0.465E+01 0.177E+02 -.109E+02 -.189E+01 0.611E+00 -.511E+00 -.269E-03 0.242E-02 0.397E-02
-.702E+02 -.926E+01 -.214E+02 0.729E+02 0.769E+01 0.221E+02 -.183E+01 0.235E+01 -.112E+01 -.246E-02 0.162E-02 -.421E-02
0.454E+01 -.181E+02 0.568E+01 -.387E+01 0.160E+02 -.650E+01 -.329E+00 0.111E+01 0.602E+00 0.368E-02 -.623E-03 0.312E-02
-.293E+02 0.148E+02 0.281E+01 0.263E+02 -.139E+02 -.144E+01 0.458E+01 -.774E+00 -.650E+00 -.662E-03 0.128E-02 0.274E-03
-.886E+01 -.153E+02 -.345E+01 0.989E+01 0.147E+02 0.429E+01 -.208E+01 -.342E+00 -.832E+00 0.108E-02 0.109E-03 -.426E-02
-.940E+01 -.501E+02 0.524E+02 0.644E+01 0.533E+02 -.543E+02 0.340E+01 -.333E+01 0.155E+01 0.187E-02 0.157E-02 0.410E-02
0.326E+01 0.236E+02 0.501E+01 -.296E+01 -.226E+02 -.286E+01 -.535E+00 -.119E+01 -.179E+01 -.144E-03 0.102E-02 -.294E-02
-.138E+02 0.761E+02 -.134E+02 0.119E+02 -.780E+02 0.152E+02 0.220E+01 0.154E+01 -.276E+01 0.610E-03 0.178E-02 0.123E-02
-.145E+02 0.165E+02 -.158E+01 0.134E+02 -.148E+02 0.118E+01 0.857E+00 -.214E+01 -.359E+00 0.131E-02 -.213E-02 0.301E-02
-.556E+01 0.138E+02 -.873E+01 0.747E+01 -.146E+02 0.721E+01 -.219E+01 0.357E+00 0.188E+01 -.247E-02 -.732E-03 -.401E-02
0.800E+01 -.626E+01 0.112E+02 -.708E+01 0.594E+01 -.108E+02 -.155E+01 0.103E+01 -.623E+00 0.329E-02 -.148E-02 0.277E-02
-.126E+02 0.163E+02 0.119E+02 0.120E+02 -.155E+02 -.112E+02 0.798E+00 -.115E+01 -.858E+00 -.121E-03 -.249E-02 0.251E-02
-.267E+02 0.956E+01 -.114E+02 0.247E+02 -.102E+02 0.973E+01 0.184E+01 -.344E+00 0.154E+01 0.238E-02 0.140E-02 -.338E-02
0.457E+01 0.113E+02 -.118E+02 -.295E+01 -.120E+02 0.110E+02 -.284E+01 0.852E+00 0.261E+00 0.827E-03 -.346E-03 0.264E-02
0.253E+01 -.115E+02 -.103E+02 -.201E+01 0.105E+02 0.100E+02 -.762E+00 0.152E+01 0.849E+00 0.164E-03 0.560E-03 -.278E-02
0.360E+01 0.144E+02 -.112E+02 -.290E+01 -.129E+02 0.115E+02 -.240E+00 -.177E+01 0.223E+00 -.603E-03 -.429E-03 -.184E-02
-.535E+02 0.425E+01 0.309E+02 0.580E+02 -.374E+01 -.309E+02 -.386E+01 -.286E+00 -.340E+00 -.339E-03 -.699E-03 0.231E-02
-.330E+02 -.300E+01 0.756E+01 0.303E+02 0.241E+01 -.720E+01 0.315E+01 0.974E+00 0.922E-01 -.210E-02 -.995E-03 -.627E-03
-.224E+02 -.570E+01 -.126E+01 0.204E+02 0.533E+01 0.371E-01 0.316E+01 0.751E+00 0.118E+01 0.126E-02 0.212E-02 0.242E-02
0.821E+01 0.637E+00 -.401E+01 -.665E+01 0.485E+00 0.356E+01 -.216E+01 -.102E+01 0.999E+00 0.549E-03 0.906E-03 0.193E-02
-.677E+00 -.107E+02 -.156E+01 0.122E+01 0.102E+02 0.180E+01 -.860E+00 0.962E+00 -.603E+00 0.888E-03 -.106E-02 -.166E-02
0.161E+02 -.353E+01 -.320E+02 -.199E+02 0.583E+01 0.363E+02 0.381E+01 -.223E+01 -.434E+01 0.187E-02 -.155E-02 0.221E-03
-.664E+01 -.200E+02 -.230E+02 0.605E+01 0.198E+02 0.201E+02 0.133E+01 0.597E+00 0.334E+01 -.945E-03 -.191E-02 -.267E-02
0.144E+02 -.147E+01 -.676E+01 -.132E+02 0.207E+01 0.596E+01 -.303E+00 -.195E+01 0.918E+00 -.156E-03 -.112E-02 -.272E-02
0.139E+02 -.694E+02 -.708E+02 -.172E+02 0.831E+02 0.879E+02 0.339E+01 -.140E+02 -.171E+02 -.138E-02 0.262E-02 0.175E-02
0.223E+02 0.211E+02 0.486E+02 -.244E+02 -.336E+02 -.633E+02 0.225E+01 0.127E+02 0.149E+02 -.413E-02 -.814E-03 -.510E-02
-.192E+01 -.533E+02 0.876E+02 0.522E+01 0.653E+02 -.102E+03 -.356E+01 -.117E+02 0.152E+02 -.131E-02 0.107E-02 0.306E-02
0.330E+02 0.358E+02 -.107E+03 -.327E+02 -.466E+02 0.123E+03 -.249E+00 0.109E+02 -.159E+02 -.488E-02 -.573E-03 -.468E-02
0.502E+02 -.186E+01 0.854E+02 -.629E+02 0.296E+01 -.102E+03 0.136E+02 -.103E+01 0.166E+02 -.313E-02 -.219E-02 -.370E-02
0.629E+02 0.174E+02 -.846E+02 -.790E+02 -.231E+02 0.100E+03 0.156E+02 0.609E+01 -.164E+02 -.929E-02 -.281E-03 -.302E-02
-.797E+01 -.680E+02 -.644E+02 0.224E+02 0.771E+02 0.788E+02 -.140E+02 -.904E+01 -.147E+02 -.164E-02 -.246E-02 -.168E-02
-.151E+02 -.802E+02 -.524E+02 0.232E+02 0.920E+02 0.659E+02 -.792E+01 -.121E+02 -.136E+02 0.939E-04 -.305E-02 -.798E-04
0.212E+02 -.245E+02 0.739E+02 -.219E+02 0.315E+02 -.840E+02 0.499E+00 -.698E+01 0.998E+01 -.309E-02 0.126E-02 -.213E-02
0.791E+00 0.952E+02 -.795E+02 0.208E+01 -.107E+03 0.936E+02 -.290E+01 0.116E+02 -.139E+02 -.138E-02 -.146E-02 0.276E-02
0.529E+02 0.438E+02 0.474E+02 -.632E+02 -.495E+02 -.588E+02 0.100E+02 0.564E+01 0.115E+02 -.141E-02 -.138E-02 0.622E-02
0.403E+02 0.104E+02 -.774E+02 -.525E+02 -.687E+01 0.936E+02 0.121E+02 -.336E+01 -.166E+02 0.895E-03 -.130E-02 0.229E-02
-.404E+02 -.102E+02 -.356E+02 0.550E+02 0.572E+01 0.512E+02 -.142E+02 0.412E+01 -.161E+02 0.112E-02 -.192E-03 -.203E-03
-.205E+02 -.310E+02 0.920E+02 0.316E+02 0.303E+02 -.104E+03 -.111E+02 0.653E+00 0.123E+02 0.508E-02 0.141E-02 0.597E-02
-.126E+02 -.128E+02 -.498E+02 0.192E+02 0.226E+02 0.636E+02 -.680E+01 -.101E+02 -.139E+02 -.456E-02 -.223E-02 0.210E-02
0.118E+02 0.614E+02 0.543E+02 -.952E+01 -.757E+02 -.709E+02 -.213E+01 0.148E+02 0.165E+02 -.506E-02 -.929E-03 -.196E-02
0.300E+02 -.368E+02 0.703E+02 -.364E+02 0.483E+02 -.867E+02 0.649E+01 -.114E+02 0.166E+02 -.161E-02 -.187E-02 0.162E-02
0.348E+02 0.176E+02 -.793E+02 -.404E+02 -.269E+02 0.946E+02 0.596E+01 0.980E+01 -.152E+02 -.461E-02 0.207E-02 0.330E-03
0.416E+02 -.427E+02 0.681E+02 -.546E+02 0.532E+02 -.830E+02 0.126E+02 -.107E+02 0.151E+02 -.326E-02 0.103E-02 -.276E-02
0.522E+02 0.525E+02 -.824E+02 -.659E+02 -.667E+02 0.980E+02 0.142E+02 0.148E+02 -.157E+02 -.760E-02 -.160E-02 -.646E-03
-.935E+02 0.742E+02 0.655E+02 0.107E+03 -.872E+02 -.798E+02 -.137E+02 0.131E+02 0.141E+02 -.874E-02 -.166E-03 -.574E-02
-.367E+02 -.119E+02 -.304E+02 0.416E+02 0.239E+02 0.439E+02 -.479E+01 -.117E+02 -.140E+02 -.268E-02 0.265E-02 -.139E-02
0.872E+01 0.579E+02 0.775E+02 -.816E+01 -.702E+02 -.964E+02 -.753E+00 0.134E+02 0.185E+02 -.415E-03 0.309E-02 0.177E-02
0.258E+02 -.202E+02 0.810E+02 -.391E+02 0.299E+02 -.983E+02 0.131E+02 -.916E+01 0.180E+02 -.478E-02 0.133E-02 -.282E-02
0.514E+02 0.215E+02 -.926E+02 -.591E+02 -.312E+02 0.110E+03 0.786E+01 0.102E+02 -.174E+02 0.127E-02 0.252E-02 0.669E-04
0.559E+02 -.292E+02 0.691E+02 -.687E+02 0.381E+02 -.832E+02 0.130E+02 -.910E+01 0.144E+02 0.108E-03 0.350E-02 0.364E-02
0.379E+02 0.522E+02 -.631E+02 -.489E+02 -.659E+02 0.755E+02 0.114E+02 0.140E+02 -.121E+02 0.989E-03 0.176E-02 0.546E-03
-.228E+02 -.132E+02 -.640E+02 0.360E+02 0.237E+02 0.758E+02 -.139E+02 -.109E+02 -.117E+02 -.180E-02 -.186E-03 -.826E-03
-.514E+02 0.531E+02 0.605E+02 0.676E+02 -.605E+02 -.757E+02 -.150E+02 0.755E+01 0.161E+02 0.205E-02 -.974E-03 0.396E-02
-.265E+02 -.413E+02 -.553E+02 0.322E+02 0.528E+02 0.726E+02 -.569E+01 -.121E+02 -.164E+02 -.610E-03 0.316E-03 0.129E-02
-.155E+02 0.658E+02 0.546E+02 0.233E+02 -.783E+02 -.720E+02 -.763E+01 0.122E+02 0.173E+02 -.249E-02 0.182E-02 -.386E-03
0.256E+02 -.148E+02 0.768E+02 -.335E+02 0.208E+02 -.938E+02 0.829E+01 -.694E+01 0.164E+02 0.332E-02 0.158E-02 0.230E-02
0.209E+01 0.233E+02 -.603E+02 0.226E+00 -.362E+02 0.705E+02 -.276E+01 0.124E+02 -.109E+02 -.239E-02 -.153E-02 -.298E-02
0.683E+02 -.305E+02 0.784E+02 -.838E+02 0.386E+02 -.984E+02 0.157E+02 -.817E+01 0.200E+02 -.230E-02 0.153E-02 -.363E-02
0.644E+02 0.341E+02 -.723E+02 -.796E+02 -.434E+02 0.856E+02 0.139E+02 0.970E+01 -.141E+02 -.529E-02 0.102E-02 -.197E-02
-.733E+02 0.337E+02 0.793E+02 0.850E+02 -.441E+02 -.943E+02 -.129E+02 0.105E+02 0.140E+02 -.546E-02 -.141E-02 -.131E-02
-.542E+02 -.317E+02 -.500E+02 0.637E+02 0.401E+02 0.666E+02 -.960E+01 -.959E+01 -.158E+02 -.866E-03 -.730E-04 -.126E-02
-.194E+02 0.489E+02 0.775E+02 0.276E+02 -.627E+02 -.988E+02 -.842E+01 0.150E+02 0.207E+02 0.246E-02 0.428E-03 0.206E-02
0.362E+02 -.209E+02 0.574E+02 -.476E+02 0.260E+02 -.684E+02 0.115E+02 -.528E+01 0.109E+02 -.604E-03 -.353E-02 -.194E-02
-.334E+02 -.712E+01 -.472E+02 0.446E+02 -.512E+01 0.580E+02 -.116E+02 0.119E+02 -.113E+02 0.160E-02 -.111E-02 0.137E-02
0.549E+02 -.533E+02 0.650E+02 -.716E+02 0.627E+02 -.834E+02 0.168E+02 -.932E+01 0.183E+02 0.618E-03 -.294E-02 0.489E-02
0.652E+02 0.271E+02 -.811E+02 -.787E+02 -.378E+02 0.958E+02 0.132E+02 0.112E+02 -.150E+02 0.455E-02 -.233E-02 0.129E-02
-.483E+02 0.560E+02 0.477E+02 0.610E+02 -.700E+02 -.573E+02 -.121E+02 0.144E+02 0.101E+02 0.567E-02 -.149E-02 0.141E-02
0.126E+02 -.768E+02 -.759E+02 -.162E+02 0.921E+02 0.947E+02 0.366E+01 -.152E+02 -.191E+02 -.768E-03 0.752E-03 -.331E-02
0.264E+02 0.301E+02 0.582E+02 -.348E+02 -.421E+02 -.697E+02 0.855E+01 0.123E+02 0.114E+02 0.478E-02 0.484E-05 -.268E-02
-.426E+02 -.572E+02 0.806E+02 0.547E+02 0.691E+02 -.925E+02 -.124E+02 -.112E+02 0.122E+02 0.659E-03 -.207E-02 -.128E-02
-.144E+02 0.597E+02 -.683E+02 0.194E+02 -.739E+02 0.830E+02 -.545E+01 0.136E+02 -.150E+02 0.804E-02 -.101E-02 -.255E-02
0.341E+02 -.502E+01 0.832E+02 -.454E+02 0.371E+01 -.984E+02 0.114E+02 0.151E+01 0.153E+02 0.583E-02 -.135E-02 0.661E-03
0.424E+02 -.222E+02 -.608E+02 -.553E+02 0.278E+02 0.778E+02 0.128E+02 -.548E+01 -.172E+02 0.316E-02 -.214E-02 -.246E-02
-.527E+02 -.736E+01 -.878E+02 0.690E+02 0.579E+01 0.106E+03 -.161E+02 0.155E+01 -.187E+02 0.445E-02 -.247E-02 -.111E-02
-.311E+02 -.112E+02 0.672E+02 0.449E+02 0.982E+01 -.833E+02 -.141E+02 0.131E+01 0.162E+02 0.179E-02 -.249E-02 -.122E-02
0.151E+02 -.641E+02 -.764E+02 -.189E+02 0.781E+02 0.909E+02 0.387E+01 -.142E+02 -.148E+02 0.984E-03 -.358E-02 0.316E-02
-.182E+02 -.426E+02 0.512E+02 0.268E+02 0.547E+02 -.621E+02 -.889E+01 -.124E+02 0.108E+02 0.324E-02 -.119E-02 0.150E-02
-.154E+02 0.992E+02 -.791E+02 0.210E+02 -.113E+03 0.923E+02 -.591E+01 0.135E+02 -.131E+02 0.371E-03 -.509E-03 0.246E-02
0.289E+02 0.639E+02 0.448E+02 -.391E+02 -.705E+02 -.576E+02 0.108E+02 0.669E+01 0.125E+02 0.632E-03 0.186E-03 -.795E-04
0.323E+02 -.167E+02 -.737E+02 -.418E+02 0.279E+02 0.878E+02 0.898E+01 -.109E+02 -.144E+02 0.448E-03 -.236E-03 0.312E-02
-.537E+02 0.170E+01 -.308E+02 0.676E+02 -.888E+01 0.470E+02 -.139E+02 0.696E+01 -.165E+02 -.107E-02 0.253E-03 0.106E-02
-.739E+00 -.581E+02 0.931E+02 0.850E+01 0.635E+02 -.106E+03 -.824E+01 -.565E+01 0.130E+02 -.296E-02 -.216E-02 -.140E-03
0.201E+02 -.535E+01 -.336E+02 -.276E+02 0.151E+02 0.427E+02 0.768E+01 -.103E+02 -.894E+01 -.104E-02 -.339E-02 -.231E-02
-.161E+02 0.270E+02 0.977E+02 0.221E+02 -.355E+02 -.117E+03 -.611E+01 0.932E+01 0.183E+02 0.767E-02 -.189E-02 0.630E-03
0.554E+01 -.367E+02 0.568E+02 -.816E+01 0.481E+02 -.751E+02 0.284E+01 -.127E+02 0.173E+02 -.179E-02 0.674E-03 -.423E-02
0.408E+02 0.471E+02 -.484E+02 -.465E+02 -.584E+02 0.652E+02 0.577E+01 0.119E+02 -.162E+02 0.563E-02 0.109E-02 0.324E-02
0.623E+02 -.365E+02 0.702E+02 -.746E+02 0.488E+02 -.828E+02 0.129E+02 -.124E+02 0.122E+02 0.546E-02 -.505E-03 0.215E-02
-.369E+02 -.936E+00 -.770E+02 0.515E+02 0.603E+01 0.910E+02 -.139E+02 -.539E+01 -.145E+02 0.664E-02 0.183E-02 -.305E-03
-.249E+02 0.426E+02 0.639E+02 0.411E+02 -.496E+02 -.815E+02 -.157E+02 0.722E+01 0.177E+02 0.189E-02 0.713E-03 0.415E-03
0.492E+02 -.136E+02 -.430E+02 -.578E+02 0.270E+02 0.529E+02 0.878E+01 -.128E+02 -.107E+02 0.136E-02 0.330E-02 0.229E-02
-.248E+02 0.442E+02 0.641E+02 0.296E+02 -.554E+02 -.809E+02 -.515E+01 0.122E+02 0.166E+02 -.789E-04 0.191E-02 -.106E-02
0.129E+02 -.386E+02 0.717E+02 -.157E+02 0.508E+02 -.881E+02 0.296E+01 -.123E+02 0.164E+02 0.147E-02 0.366E-02 0.370E-02
0.177E+02 0.433E+02 -.787E+02 -.256E+02 -.546E+02 0.957E+02 0.802E+01 0.114E+02 -.171E+02 -.262E-02 0.118E-02 -.304E-02
0.366E+02 -.367E+02 0.532E+02 -.487E+02 0.471E+02 -.658E+02 0.125E+02 -.105E+02 0.124E+02 0.652E-04 0.176E-02 -.236E-02
0.411E+02 0.538E+02 -.563E+02 -.542E+02 -.657E+02 0.692E+02 0.134E+02 0.119E+02 -.129E+02 -.199E-03 0.329E-02 0.101E-02
-.570E+02 -.720E+01 -.888E+02 0.719E+02 0.155E+02 0.104E+03 -.148E+02 -.871E+01 -.159E+02 0.160E-02 -.136E-02 -.150E-02
-.501E+02 0.452E+02 0.689E+02 0.667E+02 -.490E+02 -.880E+02 -.160E+02 0.386E+01 0.196E+02 -.847E-03 0.150E-03 -.736E-03
-.358E+02 -.176E+02 -.102E+03 0.423E+02 0.294E+02 0.123E+03 -.661E+01 -.119E+02 -.203E+02 -.119E-02 0.308E-02 -.438E-02
-.386E+01 0.467E+02 0.772E+02 0.641E+01 -.586E+02 -.950E+02 -.272E+01 0.124E+02 0.176E+02 0.426E-02 0.837E-03 0.230E-02
0.412E+01 -.315E+02 0.725E+02 -.617E+01 0.432E+02 -.876E+02 0.229E+01 -.123E+02 0.150E+02 -.259E-02 0.188E-02 -.421E-02
-.151E+02 0.298E+02 -.638E+02 0.183E+02 -.424E+02 0.775E+02 -.338E+01 0.125E+02 -.140E+02 0.439E-02 -.378E-03 0.318E-03
0.483E+02 -.330E+02 0.645E+02 -.659E+02 0.413E+02 -.816E+02 0.170E+02 -.858E+01 0.179E+02 0.535E-03 0.301E-02 0.109E-02
0.391E+02 0.290E+02 -.797E+02 -.521E+02 -.364E+02 0.948E+02 0.132E+02 0.749E+01 -.152E+02 0.540E-03 0.178E-02 -.241E-02
-.417E+02 -.428E+02 -.685E+02 0.565E+02 0.545E+02 0.836E+02 -.151E+02 -.120E+02 -.152E+02 0.354E-02 0.721E-04 0.277E-02
-.148E+02 0.471E+02 0.657E+02 0.264E+02 -.578E+02 -.779E+02 -.113E+02 0.108E+02 0.121E+02 0.713E-03 0.181E-02 0.409E-02
-.989E+01 -.393E+02 -.712E+02 0.131E+02 0.515E+02 0.899E+02 -.323E+01 -.128E+02 -.187E+02 0.121E-02 0.174E-02 0.366E-02
-.218E+02 0.280E+02 0.817E+02 0.223E+02 -.415E+02 -.101E+03 -.470E+00 0.148E+02 0.189E+02 -.372E-02 -.268E-03 -.279E-02
0.829E+01 -.396E+02 0.739E+02 -.944E+01 0.491E+02 -.901E+02 0.130E+01 -.107E+02 0.157E+02 0.975E-03 -.282E-02 0.307E-02
-.478E+02 0.135E+01 -.472E+02 0.575E+02 -.139E+02 0.606E+02 -.982E+01 0.123E+02 -.135E+02 -.394E-02 -.273E-03 0.655E-04
0.354E+02 -.423E+02 0.521E+02 -.504E+02 0.480E+02 -.695E+02 0.155E+02 -.585E+01 0.177E+02 -.244E-02 -.264E-02 -.200E-02
0.276E+02 -.497E+01 -.748E+02 -.375E+02 0.154E+01 0.899E+02 0.106E+02 0.339E+01 -.148E+02 -.208E-02 -.260E-02 0.214E-02
-.417E+02 -.458E+02 -.620E+02 0.545E+02 0.586E+02 0.747E+02 -.136E+02 -.126E+02 -.122E+02 -.390E-02 0.186E-02 -.285E-02
-.159E+02 0.461E+02 0.490E+02 0.287E+02 -.565E+02 -.606E+02 -.125E+02 0.104E+02 0.121E+02 -.194E-02 0.260E-02 -.388E-02
-.998E+01 -.648E+02 -.692E+02 0.680E+01 0.775E+02 0.862E+02 0.348E+01 -.128E+02 -.173E+02 0.147E-02 0.478E-02 0.445E-02
-.581E+02 0.285E+02 0.408E+02 0.648E+02 -.386E+02 -.530E+02 -.676E+01 0.104E+02 0.121E+02 -.287E-02 0.402E-02 -.320E-02
-.310E+02 -.540E+02 0.907E+02 0.381E+02 0.676E+02 -.107E+03 -.740E+01 -.140E+02 0.163E+02 0.254E-02 0.241E-02 0.652E-02
-.906E+00 0.585E+02 -.724E+02 -.461E+01 -.701E+02 0.872E+02 0.552E+01 0.115E+02 -.148E+02 -.182E-02 0.541E-03 -.467E-02
0.356E+02 -.335E+02 0.632E+02 -.498E+02 0.409E+02 -.735E+02 0.138E+02 -.753E+01 0.106E+02 -.448E-02 0.743E-03 0.404E-02
0.421E+02 0.356E+02 -.518E+02 -.583E+02 -.448E+02 0.649E+02 0.148E+02 0.962E+01 -.141E+02 0.383E-02 0.885E-03 0.235E-02
-.916E+02 -.428E+02 -.742E+02 0.107E+03 0.508E+02 0.880E+02 -.161E+02 -.797E+01 -.136E+02 -.868E-03 0.145E-02 -.822E-02
-.532E+02 -.192E+02 0.627E+02 0.661E+02 0.207E+02 -.762E+02 -.122E+02 -.140E+01 0.139E+02 0.546E-02 0.605E-03 -.385E-02
-.593E+01 -.599E+02 -.828E+02 0.409E+01 0.718E+02 0.960E+02 0.200E+01 -.119E+02 -.132E+02 -.662E-03 -.142E-02 -.486E-02
-.372E+02 -.271E+02 0.357E+02 0.443E+02 0.392E+02 -.451E+02 -.729E+01 -.118E+02 0.976E+01 0.154E-02 0.220E-02 -.667E-02
-.193E+02 0.104E+03 -.783E+02 0.231E+02 -.117E+03 0.945E+02 -.371E+01 0.136E+02 -.154E+02 0.192E-02 0.208E-02 0.563E-02
0.350E+02 0.315E+02 0.516E+02 -.472E+02 -.285E+02 -.625E+02 0.120E+02 -.331E+01 0.110E+02 0.805E-03 0.302E-02 -.140E-02
0.171E+02 -.463E+01 -.771E+02 -.282E+02 0.167E+02 0.940E+02 0.113E+02 -.122E+02 -.175E+02 -.207E-02 0.259E-02 -.633E-03
-.570E+02 -.689E+01 -.466E+02 0.714E+02 0.272E+01 0.639E+02 -.144E+02 0.383E+01 -.172E+02 0.128E-02 0.427E-02 0.838E-02
-.245E+02 -.430E+02 0.979E+02 0.337E+02 0.470E+02 -.111E+03 -.915E+01 -.405E+01 0.135E+02 -.296E-02 0.234E-02 0.431E-02
-.978E+01 -.305E+02 -.527E+02 0.109E+02 0.428E+02 0.670E+02 -.101E+01 -.123E+02 -.146E+02 0.457E-02 -.260E-02 0.586E-02
-.340E+02 0.405E+02 0.820E+02 0.383E+02 -.509E+02 -.977E+02 -.472E+01 0.118E+02 0.148E+02 -.200E-02 -.327E-02 -.349E-03
0.191E+02 -.349E+02 0.734E+02 -.249E+02 0.464E+02 -.900E+02 0.582E+01 -.117E+02 0.166E+02 0.281E-02 -.303E-02 0.377E-02
0.814E+01 0.488E+02 -.550E+02 -.156E+02 -.615E+02 0.714E+02 0.761E+01 0.122E+02 -.168E+02 -.179E-02 -.279E-02 0.707E-03
0.360E+02 -.301E+02 0.615E+02 -.481E+02 0.401E+02 -.721E+02 0.121E+02 -.103E+02 0.107E+02 -.227E-02 -.248E-02 0.477E-02
0.285E+02 0.426E+02 -.459E+02 -.402E+02 -.530E+02 0.590E+02 0.124E+02 0.103E+02 -.125E+02 0.497E-02 -.351E-02 0.495E-02
-.613E+02 0.288E+01 -.778E+02 0.758E+02 0.242E+01 0.933E+02 -.145E+02 -.542E+01 -.157E+02 0.213E-03 0.123E-02 -.715E-02
-.622E+02 0.382E+02 0.704E+02 0.797E+02 -.440E+02 -.875E+02 -.169E+02 0.590E+01 0.178E+02 0.838E-02 0.165E-03 -.283E-02
0.321E+02 -.100E+02 -.572E+02 -.426E+02 0.237E+02 0.703E+02 0.108E+02 -.138E+02 -.136E+02 0.119E-02 0.376E-02 -.473E-02
-.224E+02 0.392E+02 0.581E+02 0.278E+02 -.500E+02 -.733E+02 -.582E+01 0.116E+02 0.149E+02 0.584E-03 0.646E-03 0.348E-03
0.123E+02 -.393E+02 0.770E+02 -.179E+02 0.524E+02 -.963E+02 0.587E+01 -.132E+02 0.190E+02 0.234E-02 0.185E-02 -.326E-02
0.442E+02 0.223E+02 -.924E+02 -.543E+02 -.321E+02 0.109E+03 0.101E+02 0.929E+01 -.167E+02 0.518E-03 -.384E-02 -.162E-02
0.368E+02 -.399E+02 0.458E+02 -.509E+02 0.517E+02 -.589E+02 0.138E+02 -.119E+02 0.138E+02 -.121E-02 0.210E-03 -.432E-02
0.261E+02 0.477E+02 -.778E+02 -.388E+02 -.602E+02 0.904E+02 0.131E+02 0.125E+02 -.124E+02 -.155E-02 0.268E-03 -.474E-02
-.426E+02 -.249E+02 -.732E+02 0.558E+02 0.361E+02 0.870E+02 -.139E+02 -.117E+02 -.137E+02 0.144E-02 -.207E-02 0.519E-02
-.523E+02 0.391E+02 0.458E+02 0.682E+02 -.454E+02 -.596E+02 -.152E+02 0.655E+01 0.149E+02 0.178E-02 -.123E-02 0.297E-02
-.483E+02 -.321E+02 -.445E+02 0.552E+02 0.434E+02 0.602E+02 -.718E+01 -.123E+02 -.151E+02 0.287E-02 -.198E-02 0.512E-02
-.288E+02 0.329E+02 0.744E+02 0.315E+02 -.437E+02 -.905E+02 -.263E+01 0.111E+02 0.160E+02 -.813E-03 -.851E-03 0.216E-02
0.857E+01 -.214E+02 0.867E+02 -.164E+02 0.302E+02 -.104E+03 0.779E+01 -.910E+01 0.175E+02 -.194E-02 0.228E-02 0.384E-02
0.288E+02 0.600E+01 -.704E+02 -.410E+02 -.143E+02 0.860E+02 0.118E+02 0.777E+01 -.163E+02 -.138E-02 0.195E-03 -.181E-02
0.339E+02 -.423E+02 0.556E+02 -.459E+02 0.530E+02 -.702E+02 0.126E+02 -.108E+02 0.146E+02 -.392E-03 0.304E-02 0.398E-02
0.218E+02 0.311E+02 -.537E+02 -.343E+02 -.405E+02 0.656E+02 0.128E+02 0.946E+01 -.120E+02 0.306E-02 0.156E-02 0.417E-02
-.568E+02 -.340E+02 -.734E+02 0.709E+02 0.413E+02 0.898E+02 -.144E+02 -.729E+01 -.162E+02 -.753E-03 -.160E-02 -.316E-02
-.420E+02 0.284E+02 0.684E+02 0.548E+02 -.373E+02 -.824E+02 -.128E+02 0.914E+01 0.141E+02 0.486E-02 -.119E-02 0.961E-03
-.153E+02 -.505E+02 -.904E+02 0.182E+02 0.629E+02 0.109E+03 -.309E+01 -.129E+02 -.183E+02 -.169E-03 -.112E-02 -.410E-02
-.244E+02 0.441E+02 0.622E+02 0.315E+02 -.561E+02 -.811E+02 -.730E+01 0.133E+02 0.183E+02 0.198E-02 -.125E-02 -.460E-02
-.109E+01 -.569E+02 0.707E+02 0.170E+00 0.687E+02 -.904E+02 0.110E+01 -.128E+02 0.193E+02 0.528E-03 -.314E-02 -.416E-02
-.191E+02 -.541E+01 -.545E+02 0.249E+02 -.518E+01 0.693E+02 -.591E+01 0.112E+02 -.143E+02 0.402E-02 0.244E-02 0.948E-03
0.526E+02 -.935E+02 0.542E+02 -.686E+02 0.108E+03 -.707E+02 0.149E+02 -.142E+02 0.177E+02 0.387E-03 -.283E-02 -.369E-02
0.451E+02 0.967E+01 -.680E+02 -.586E+02 -.167E+02 0.782E+02 0.125E+02 0.736E+01 -.107E+02 -.422E-02 -.245E-02 -.583E-02
-.809E+02 0.523E+02 0.520E+02 0.932E+02 -.652E+02 -.626E+02 -.125E+02 0.131E+02 0.103E+02 -.373E-02 -.147E-02 -.137E-02
0.125E+02 -.148E+02 0.248E+02 -.146E+02 0.170E+02 -.244E+02 0.195E+01 -.306E+01 -.279E+00 -.378E-02 -.505E-03 -.352E-02
0.644E+01 -.230E+02 0.181E+02 -.429E+01 0.255E+02 -.180E+02 -.317E+01 -.240E+01 0.556E-01 0.157E-02 -.163E-02 0.360E-02
0.207E+02 0.140E+02 -.218E+02 -.230E+02 -.167E+02 0.214E+02 0.215E+01 0.332E+01 0.150E+00 -.315E-02 0.127E-02 0.565E-04
0.780E+01 0.488E+01 -.240E+02 -.100E+02 -.824E+01 0.239E+02 0.774E+00 0.485E+01 -.223E+01 -.145E-02 -.124E-03 0.950E-03
0.164E+02 0.506E+01 -.275E+02 -.176E+02 -.864E+01 0.277E+02 -.614E-01 0.402E+01 -.166E+01 0.197E-02 0.122E-02 -.149E-02
-.146E+00 -.142E+02 0.211E+02 0.266E+01 0.164E+02 -.204E+02 -.414E+01 -.216E+01 0.926E+00 -.133E-02 -.148E-02 0.165E-02
-.806E+01 -.333E+01 -.225E+02 0.102E+02 0.673E+01 0.225E+02 -.785E+00 -.410E+01 -.144E+01 0.158E-02 -.604E-04 -.385E-03
-.546E+01 -.147E+02 0.229E+02 0.778E+01 0.176E+02 -.223E+02 -.259E+01 -.330E+01 -.957E+00 -.350E-03 0.102E-02 0.138E-02
0.103E+02 0.414E+01 -.221E+02 -.134E+02 -.780E+01 0.215E+02 -.814E+00 0.572E+01 -.269E+01 0.257E-03 -.393E-03 0.337E-02
0.254E+01 0.299E+02 -.122E+01 -.287E+01 -.330E+02 0.257E+01 -.274E+00 0.423E+01 -.197E+01 -.673E-03 -.336E-03 -.651E-03
0.397E+02 -.449E+01 -.259E+01 -.430E+02 0.477E+01 0.365E+01 0.432E+01 0.362E+00 -.177E+01 0.889E-03 -.788E-04 0.629E-03
0.562E+01 -.364E+02 0.284E+01 -.594E+01 0.399E+02 -.401E+01 -.201E+00 -.446E+01 0.179E+01 -.767E-03 0.396E-03 0.120E-03
0.122E+02 -.309E+02 0.602E+01 -.127E+02 0.326E+02 -.653E+01 0.473E+00 -.350E+01 0.195E+01 -.514E-03 -.145E-03 0.963E-04
0.211E+02 -.320E+02 0.124E+02 -.221E+02 0.349E+02 -.140E+02 0.930E+00 -.379E+01 0.256E+01 0.746E-03 0.152E-03 0.630E-04
0.344E+02 -.636E+01 -.169E+01 -.365E+02 0.670E+01 0.238E+01 0.374E+01 0.207E+00 -.186E+01 -.318E-03 -.483E-03 0.472E-03
-.115E+02 0.345E+02 0.992E+01 0.122E+02 -.373E+02 -.111E+02 -.494E+00 0.390E+01 0.227E+01 0.350E-03 -.231E-03 -.120E-03
0.397E+02 0.142E+01 0.127E+01 -.437E+02 -.166E+01 -.908E-01 0.468E+01 0.858E+00 -.146E+01 -.661E-03 0.139E-03 0.548E-03
0.157E+02 -.254E+02 0.625E+01 -.158E+02 0.256E+02 -.596E+01 0.514E+00 -.275E+01 0.156E+01 0.622E-04 -.167E-03 0.561E-03
-.128E+02 0.220E+01 0.325E+02 0.154E+02 -.265E+01 -.362E+02 -.336E+01 0.911E+00 0.376E+01 -.103E-02 -.697E-04 -.711E-03
0.755E+01 0.123E+02 0.312E+02 -.793E+01 -.153E+02 -.354E+02 0.667E+00 0.350E+01 0.394E+01 0.550E-03 -.322E-03 0.113E-02
-.110E+02 -.106E+01 -.342E+02 0.140E+02 0.142E+01 0.383E+02 -.344E+01 -.673E+00 -.400E+01 -.253E-03 0.618E-03 0.447E-03
-.181E+02 -.150E+02 -.318E+02 0.226E+02 0.172E+02 0.368E+02 -.403E+01 -.212E+01 -.383E+01 0.922E-04 -.858E-04 0.537E-03
-.170E+02 -.167E+02 -.305E+02 0.215E+02 0.194E+02 0.349E+02 -.410E+01 -.242E+01 -.350E+01 0.393E-04 0.347E-03 -.653E-03
0.861E+01 0.143E+02 0.329E+02 -.957E+01 -.178E+02 -.375E+02 0.119E+01 0.361E+01 0.402E+01 -.293E-03 -.525E-03 0.325E-03
0.175E+02 0.109E+02 -.309E+02 -.218E+02 -.128E+02 0.355E+02 0.403E+01 0.183E+01 -.377E+01 0.242E-03 0.221E-04 -.234E-03
-.807E+00 0.121E+02 0.372E+02 0.111E+01 -.145E+02 -.411E+02 -.297E-01 0.303E+01 0.412E+01 -.246E-03 -.320E-04 -.365E-03
-.185E+02 -.171E+02 -.318E+02 0.246E+02 0.208E+02 0.383E+02 -.454E+01 -.277E+01 -.418E+01 0.632E-03 0.121E-03 0.114E-02
-----------------------------------------------------------------------------------------------
-.112E+02 0.276E+02 -.337E+02 0.888E-13 0.114E-11 0.398E-12 0.112E+02 -.276E+02 0.338E+02 0.638E-02 0.202E-02 -.449E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.50519 1.33852 0.20850 -0.895329 0.230529 -0.313220
4.10693 0.97616 5.50602 0.261117 0.515427 -0.104596
1.06306 3.99863 1.86106 0.891076 -1.237559 0.048772
3.51673 3.41762 3.61663 0.742900 0.066418 0.345812
1.74792 1.35270 7.45217 -0.996194 -0.171675 1.212808
3.95022 0.78581 13.08725 0.373310 -0.195002 0.515598
0.94138 3.95290 9.22769 0.319567 -0.937638 0.485792
3.36452 3.37248 11.08541 0.251137 0.468873 -0.271235
1.68384 6.44911 -0.03532 0.371211 -0.551426 -1.149403
4.10885 5.95377 5.34245 -0.777118 -0.172767 -0.341941
0.94944 8.82966 1.80263 -0.115237 -0.885631 0.787760
3.43606 8.34951 3.48781 -0.108127 -0.285487 -0.405994
1.45261 6.39770 7.33488 0.583524 -0.038002 0.008572
4.12475 5.93575 12.73393 -1.440791 -0.137837 0.155669
0.84618 8.76374 9.13201 0.434235 0.028046 -0.567933
3.34927 8.31505 10.91471 0.409013 -1.071537 -0.688000
1.42996 11.26847 0.03277 -0.390689 1.283381 -1.281984
4.05485 10.80138 5.36784 -0.107757 -0.440676 0.281512
0.74233 13.65200 1.98335 0.464041 0.395226 0.368606
3.35251 13.19745 3.59926 1.373811 0.978172 1.168770
1.46527 11.21783 7.36884 0.537078 1.499013 0.539708
3.99998 10.72980 12.73276 -0.093177 -0.214801 0.495987
1.04168 13.66776 9.34987 1.837227 -0.012177 -1.241711
3.60069 13.12377 10.99884 -0.068606 -0.477400 1.599158
6.47200 1.42705 0.20200 -0.097404 -0.626942 -0.325912
8.93061 0.98171 5.56860 -0.474823 0.780297 0.029969
5.99997 4.04404 1.80342 -0.713204 -0.123764 -0.567522
8.36610 3.47563 3.69545 0.973487 -0.184738 0.644768
6.54610 1.52153 7.38539 -0.791900 -0.113351 0.498562
8.82109 0.78324 13.02210 0.206252 0.522811 0.281719
5.86682 4.02440 9.20021 0.416704 -0.793471 0.369714
8.23160 3.46588 11.11971 0.594168 0.262773 -0.210470
6.48989 6.50360 14.50698 -0.589925 0.383992 0.524813
8.98200 5.91994 5.48967 -0.860086 -0.046216 1.033482
5.83141 8.89925 1.62325 -0.204015 -0.274043 1.295729
8.36055 8.34888 3.72256 -0.830680 -0.832460 -0.988091
6.42151 6.41557 7.22173 -0.241126 -0.446483 0.349255
9.05398 5.90387 12.89871 -0.753690 0.064960 -0.472840
5.86996 8.82214 9.11398 -0.547414 -0.039471 0.314211
8.26608 8.29476 11.00736 0.445952 -0.621560 0.528858
6.38818 11.34793 -0.06085 0.182455 0.479160 -0.620083
8.84692 10.80413 5.51153 0.396370 -0.067542 0.590310
5.73297 13.75230 1.89229 0.637928 -0.441375 -0.016333
8.21370 13.24981 3.72674 -0.281463 0.214553 -0.141118
6.44171 11.27568 7.33559 -0.090120 1.084634 0.047765
8.78055 10.74843 12.81433 0.533027 -0.471908 0.389657
5.86220 13.78757 9.18617 1.379658 0.107464 -0.403491
8.43235 13.18352 10.97806 -1.005896 -0.585139 0.269901
11.33926 1.41444 0.14054 -1.389706 0.209696 0.144955
13.79441 0.79168 5.57917 0.793680 0.785934 -0.428891
10.92638 3.92347 1.91814 0.352291 -0.959422 -0.214413
13.33060 3.36667 3.74790 1.601366 0.043266 0.715122
11.44820 1.62131 7.38788 -1.044209 -0.884610 0.009302
13.71609 0.87030 13.03063 0.443457 -0.127874 -0.324504
10.73572 4.08447 9.27221 -0.232397 -0.169154 0.357196
13.11943 3.62837 11.14383 0.285985 -0.435249 -0.968213
11.46674 6.42915 0.07207 -0.242535 -0.391079 -0.759136
13.74586 5.84091 5.61319 -0.277118 -0.450620 0.352669
10.80504 8.86656 1.87200 -0.627050 0.706316 -0.288538
13.22625 8.29308 3.72960 0.226316 -0.296353 -0.162742
11.26336 6.49768 7.36743 -0.112532 -0.948851 -0.121937
13.93475 5.98323 12.94199 -1.220831 0.151435 -0.544334
10.71285 8.87393 9.16323 -0.241800 0.439405 0.579808
13.15539 8.34274 10.99102 0.456989 -0.272897 0.473674
11.18933 11.31771 -0.00133 0.621417 0.224466 -0.324477
13.73522 10.72408 5.54710 0.484801 0.390226 0.456971
10.51590 13.68976 1.85745 1.204677 0.386886 -0.048946
12.98195 13.17206 3.74824 -0.599329 0.104201 0.557487
11.32551 11.29024 7.35642 -0.318196 0.454778 -0.359410
13.80325 10.78863 12.76664 0.054367 0.068732 -0.071940
10.80325 13.76247 9.11381 0.741238 0.380763 0.382341
13.31520 13.24779 10.97443 0.943108 -1.346096 0.111879
1.06347 0.46436 1.51697 0.167488 -0.284392 -0.022891
3.76689 1.90350 4.19405 0.156097 0.250425 0.127218
1.36635 2.91444 0.62630 -0.252023 0.282947 0.471688
3.81624 4.41466 4.87582 0.019643 0.034049 0.077015
4.43631 3.75076 2.28577 0.814922 0.065849 -0.037008
1.98088 3.55864 3.16643 -0.555667 0.364776 -0.677038
3.26366 1.38722 6.85962 0.473799 -0.003279 -0.246900
1.62023 0.39084 8.82564 0.183360 -0.268920 -0.063445
1.30880 2.82869 8.06132 -0.217000 0.050769 -0.140141
3.82834 4.38293 12.30669 -0.024312 -0.146042 0.242637
4.41205 3.56306 9.79545 -0.271116 -0.090332 0.091448
1.87206 3.75438 10.56279 -0.028039 0.189253 -0.366835
3.00839 0.93976 -0.26219 0.344625 -0.391724 -0.508554
0.52393 1.08558 13.60260 0.012478 -0.021650 0.039742
1.52084 5.44823 1.25619 -0.285783 -0.271166 -0.099409
3.86176 6.83004 3.95551 0.164424 0.497071 -0.077452
1.16651 7.89690 0.47889 0.019695 0.149583 0.132637
3.60648 9.29749 4.82113 0.395133 0.537979 0.066778
4.25713 8.90403 2.15852 -0.391862 -0.158919 0.234037
1.86031 8.25065 3.03927 0.521170 0.592054 -0.093268
0.56081 5.80425 6.11512 -0.029609 0.038601 -0.290216
1.30291 5.40649 8.63659 0.086536 0.313585 -0.491698
3.77654 6.78274 11.39493 -0.202399 1.128566 -0.394778
0.81371 7.81957 7.79403 -0.133832 0.536398 0.690694
3.48095 9.24300 12.24078 0.229959 0.479271 0.390710
4.29961 8.79822 9.63802 0.280375 -0.210212 0.310832
1.82147 8.21617 10.32317 0.419183 0.253943 0.220401
3.23425 6.46306 14.05801 -0.760467 -0.483238 0.080996
0.73555 6.02052 13.39719 1.223655 0.185637 1.006366
1.33158 10.32251 1.31939 0.036072 -0.608335 0.860929
3.89132 11.73294 4.02645 0.137288 -0.242651 -0.054370
0.82049 12.72845 0.65889 0.420648 -1.004905 -0.541664
3.78088 14.19404 4.92995 -0.439618 -0.498366 -0.711231
4.15097 13.65966 2.26714 0.165070 -0.054673 -0.011273
1.79030 13.18243 3.22603 -1.356274 0.453325 -0.765481
0.57822 10.73323 6.10327 -1.218955 0.115822 -0.956507
1.39459 10.21869 8.62072 -0.171200 -1.161405 0.768578
4.02697 11.55999 11.32956 -0.160525 1.265913 -0.628039
0.95736 12.64142 8.06961 0.211769 -0.136593 -0.017455
4.05738 13.98686 12.39884 -0.447544 -0.378322 -0.564500
4.32991 13.67367 9.67992 0.132045 0.114772 -0.101874
2.00182 13.13647 10.60967 -0.336744 0.474023 -0.181172
0.56279 10.64877 13.46632 0.641547 0.344309 0.423073
6.01665 0.57457 1.51446 0.122578 0.065300 -0.178262
8.43399 1.95032 4.31802 0.152079 0.254821 -0.077944
6.53377 2.96567 0.67591 -0.304072 0.755520 0.332327
8.78734 4.40429 4.97926 -0.426726 -0.530531 -0.291935
9.38255 3.67902 2.41119 0.043170 0.205684 0.125376
6.89146 3.89894 3.16319 -0.046115 0.095650 -0.168307
8.07515 1.21833 6.95808 0.123022 -0.026427 -0.443848
5.65898 1.20391 6.02128 -0.254865 -0.097458 0.109036
6.10670 0.59109 8.67760 0.124081 -0.217948 -0.235273
6.41342 3.03742 7.99159 -0.298830 -0.237439 -0.086837
8.77803 4.37372 12.38750 -0.324026 -0.089682 0.203464
9.26767 3.60343 9.83545 0.601751 0.006116 -0.329329
6.83310 4.03096 10.52549 -0.538767 0.288384 -0.418053
7.93568 0.91873 -0.30537 -0.044114 -0.222511 -0.323995
5.44154 1.25122 13.64922 -0.477233 -0.249348 -0.113274
6.07915 5.51873 1.05042 0.235590 -0.567210 0.148510
8.83933 6.85515 4.20750 -0.130505 0.776788 -0.623921
6.07111 8.03634 0.27322 0.216993 -1.194743 -1.029181
8.45824 9.29764 5.02451 0.057789 0.627710 0.703956
9.27060 8.90861 2.48305 0.702316 -0.170718 -0.403252
7.98252 6.30670 6.78632 0.712925 -0.299811 -0.464609
5.65966 6.02469 5.82396 0.548096 0.228761 0.210818
5.90590 5.48347 8.49948 0.186732 0.664793 -0.721350
8.78667 6.80127 11.54578 -0.395520 1.089177 -0.246226
6.06321 7.92517 7.75742 0.156829 -0.056996 -0.039067
8.32268 9.24697 12.34346 0.123238 0.087585 -0.030927
9.19119 8.83899 9.77554 0.385252 -0.040901 -0.222811
6.75146 8.26530 10.37730 0.267134 0.079262 0.006472
8.07348 6.41598 14.14591 0.157637 -0.420695 -0.339838
5.67224 6.11692 13.14286 0.576935 0.064460 0.561946
6.27187 10.42315 1.26548 -0.037103 -0.072877 0.065574
8.60017 11.73265 4.20430 -0.157683 0.560283 -0.231479
5.98863 12.86040 0.52065 0.235311 -0.563672 -0.125796
8.65581 14.20109 5.00316 -0.160370 -0.190908 -0.334297
8.99803 13.67608 2.35786 -0.726402 -0.203321 0.751758
6.62969 13.31303 3.22042 0.218170 0.119223 -0.008818
7.98581 11.32111 6.80928 -0.230567 -0.332973 -0.078709
5.56975 10.76389 6.03134 0.356671 0.075620 -0.088990
6.24450 10.35925 8.66614 -0.053883 -0.587511 0.069908
8.64429 11.59910 11.43604 0.026412 1.322866 -0.653927
6.08045 12.82574 7.88379 0.150892 -1.222606 -0.573432
8.86369 14.01009 12.33317 -0.117098 -0.246240 -0.011211
9.26628 13.61131 9.64465 0.486406 -0.091832 0.336517
6.84648 13.41798 10.46187 0.702936 -0.045681 0.285340
7.90083 11.35970 14.03274 -0.794564 0.144901 0.528659
5.49887 10.76058 13.39995 0.369492 -0.011823 0.420806
10.86829 0.50912 1.42491 0.311014 -0.108305 -0.183822
13.73705 1.86707 4.30173 -0.026889 0.299817 -0.049377
11.30506 2.98922 0.60844 -0.290090 -0.338807 0.190536
13.40095 4.34606 5.06415 0.005708 -0.053236 -0.065242
14.28248 3.89737 2.47148 -0.328985 -0.123564 0.281767
11.83569 3.41625 3.20234 -1.321458 0.445091 -1.016252
12.96896 1.41342 6.85497 -0.169222 -0.019314 0.131798
10.44679 1.31832 6.07382 0.579831 0.090150 0.364213
11.07931 0.57283 8.62615 0.160156 -0.034043 -0.080172
11.27526 3.09273 8.05771 -0.214858 0.270455 0.283314
13.60175 4.46572 12.43605 0.059257 0.254681 0.742391
14.14691 3.85670 9.83490 -0.202885 -0.322909 0.127656
11.65789 4.15682 10.62938 0.165217 -0.181718 -0.504337
12.83052 1.03092 -0.33617 0.033358 -0.329370 0.111594
10.33469 1.19705 13.55678 0.037231 -0.144920 0.051205
11.22595 5.44147 1.38269 0.096346 0.042316 -0.264882
13.59653 6.78908 4.30918 -0.365307 1.352456 -0.898081
10.99279 7.90259 0.56864 -0.015491 -0.197097 0.005021
13.31638 9.24830 5.05579 0.133244 -0.443314 -0.388635
14.17527 8.80847 2.47087 -0.025876 -0.341225 0.103172
11.71629 8.33700 3.09511 0.752619 -0.083516 0.641223
12.83393 6.31234 6.92085 -0.004970 -0.127627 -0.125518
10.49213 6.06515 5.99806 0.580941 0.165475 0.679626
10.74046 5.59901 8.65033 0.333696 -0.154824 -0.497866
13.67624 6.88318 11.59241 -0.482123 0.923222 -0.348437
10.86082 8.00732 7.80472 0.278062 -0.058953 -0.272382
13.23796 9.34328 12.29239 -0.010201 -0.535410 -0.416502
14.06809 8.85191 9.71952 -0.278968 -0.156339 0.643038
11.63631 8.29986 10.38286 0.451271 0.037440 0.171421
13.03051 6.47814 14.24272 -0.677696 -0.493611 0.072065
10.56834 5.99376 13.45526 0.695633 0.264194 1.058057
11.17167 10.37685 1.32832 -0.218879 -1.004929 0.586447
13.44231 11.68309 4.25901 0.066374 0.380137 -0.076738
10.63751 12.78173 0.52537 -0.000077 -0.305637 -0.212865
13.07844 14.15221 5.06693 -0.330379 -0.577194 -0.663242
13.94085 13.65523 2.53869 0.595746 -0.064408 -0.020260
11.45823 13.18240 3.12462 0.254229 0.108234 -0.162825
12.87030 11.18129 6.84676 -0.322880 -0.020333 0.160880
10.39712 10.82823 6.06963 -0.099245 0.257011 0.155732
11.09535 10.40862 8.70698 -0.199339 -0.466528 0.207916
13.77058 11.67918 11.37519 -0.224453 1.301527 -0.560768
11.02582 12.85746 7.79449 0.181064 -1.041183 -0.377658
13.61674 14.06408 12.35818 -0.118363 0.576360 0.442810
14.23925 13.83219 9.75276 -1.087324 0.084572 1.256536
11.80999 13.32302 10.38741 -0.956470 0.354150 -0.498537
10.29177 10.70878 13.48488 -0.282232 0.213080 -0.298836
0.82422 0.43012 6.13419 -0.175505 -0.923394 0.081661
3.10338 1.65708 11.73481 -1.016042 0.087225 0.199352
3.18769 6.74960 6.73122 -0.196383 0.669938 -0.250998
3.14229 11.60963 6.73443 -1.470806 1.490264 -2.266805
3.05925 11.66565 14.02287 -1.317750 0.442451 -1.441303
7.95257 1.73769 11.69168 -1.624614 0.107266 1.574210
6.66856 8.01949 3.01026 1.361632 -0.701240 -1.364714
12.89839 1.84460 11.67038 -0.272184 -0.373200 -0.370860
12.90276 11.61627 14.09238 -3.872202 2.052451 -3.342127
0.88106 14.11679 6.63661 -0.605037 1.161958 -0.626619
2.04512 1.58377 12.19658 1.083989 0.642958 -0.705177
3.22053 7.80541 6.28734 -0.526546 -0.895653 0.619486
2.96475 12.63108 6.11855 -0.021506 -1.743939 1.441982
2.79860 12.57470 13.36886 -0.085690 -0.864997 0.990827
6.89280 1.69737 12.24908 1.710102 0.554063 -1.171564
6.81844 7.03608 2.40827 0.142276 1.090590 1.122904
11.83760 1.65513 12.02444 0.609598 0.613652 -0.276974
12.65487 12.69337 13.41738 0.445588 -2.616842 1.845439
1.55697 0.26193 5.30817 -0.772277 0.467848 0.022414
2.99321 0.91813 10.92041 0.287948 0.547828 -0.220400
3.91044 6.86398 7.55848 -0.443585 -0.310928 0.148594
3.86812 11.96171 7.42921 0.442648 0.093940 1.140906
3.80565 12.08236 14.66529 0.370581 0.267212 0.903098
7.74656 1.02343 10.89494 0.229450 0.185226 -0.579198
5.91796 7.71256 3.71212 -0.230593 -0.031002 0.834716
12.92428 1.17490 10.77474 0.271573 0.598781 0.183433
13.59017 12.01385 0.00799 1.618532 0.939111 2.269093
-----------------------------------------------------------------------------------
total drift: -0.030259 -0.034054 0.106875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1767.2045785285 eV
energy without entropy= -1767.3264261268 energy(sigma->0) = -1767.24519439
d Force = 0.3346969E+01[-0.319E+01, 0.988E+01] d Energy = 0.2896612E+01 0.450E+00
d Force =-0.1444613E+03[-0.152E+03,-0.137E+03] d Ewald =-0.1451047E+03 0.643E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -2.896612 1 .order -3.346969 -9.884943 3.191005
(g-gl).g = 0.132E+02 g.g = 0.142E+02 gl.gl = 0.212E+02
g(Force) = 0.142E+02 g(Stress)= 0.000E+00 ortho = 0.629E-01
gamma = 0.62521
trial = 0.69233
opt step = 0.49415 (harmonic = 0.52338) maximal distance =0.10122786
next E = -1767.671867 (d E = -3.36390)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2811297E+00 (-0.1233302E+02)
number of electron 1151.9999840 magnetization
augmentation part 78.7374415 magnetization
free energy = -0.176748571291E+04 energy without entropy= -0.176760929487E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2150252E+00 (-0.2875501E+00)
number of electron 1151.9999840 magnetization
augmentation part 78.7748345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8868
0.8868
free energy = -0.176770073814E+04 energy without entropy= -0.176782911761E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3036469E-01 (-0.1451075E-01)
number of electron 1151.9999840 magnetization
augmentation part 78.7523243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
1.0606 1.0606
free energy = -0.176767037345E+04 energy without entropy= -0.176779725729E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.9071876E-02 (-0.1181731E-01)
number of electron 1151.9999840 magnetization
augmentation part 78.7432502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
2.0728 0.9911 0.5162
free energy = -0.176766130157E+04 energy without entropy= -0.176779053407E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.5293842E-02 (-0.4593152E-02)
number of electron 1151.9999840 magnetization
augmentation part 78.7350094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
2.1334 0.9337 0.9337 0.5186
free energy = -0.176765600773E+04 energy without entropy= -0.176778692254E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1936272E-03 (-0.1179245E-02)
number of electron 1151.9999840 magnetization
augmentation part 78.7385040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.2297 1.1101 1.1101 0.4896 0.4896
free energy = -0.176765620136E+04 energy without entropy= -0.176778577399E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2530329E-03 (-0.2535044E-03)
number of electron 1151.9999840 magnetization
augmentation part 78.7407069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
2.3631 1.2090 1.2090 0.5376 0.6030 0.6030
free energy = -0.176765594832E+04 energy without entropy= -0.176778651546E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1115565E-03 (-0.4060775E-04)
number of electron 1151.9999840 magnetization
augmentation part 78.7406928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
2.4623 1.3223 1.3223 0.9480 0.9480 0.5086 0.5086
free energy = -0.176765583677E+04 energy without entropy= -0.176778662087E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1032828E-03 (-0.1953963E-04)
number of electron 1151.9999840 magnetization
augmentation part 78.7409054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
2.6379 1.7992 1.2812 0.9712 0.9712 0.7705 0.5214 0.5214
free energy = -0.176765573349E+04 energy without entropy= -0.176778718913E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.3584502E-04 (-0.1378489E-04)
number of electron 1151.9999840 magnetization
augmentation part 78.7407879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
2.7549 1.9111 1.3550 0.9525 0.9525 1.0212 0.6874 0.5217 0.5217
free energy = -0.176765569764E+04 energy without entropy= -0.176778766727E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1018100E-04 (-0.7086204E-05)
number of electron 1151.9999840 magnetization
augmentation part 78.7405318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
2.7930 2.0286 1.1128 1.1128 0.9361 0.9361 0.5174 0.5174 0.6261 0.6261
free energy = -0.176765568746E+04 energy without entropy= -0.176778786721E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.4414920E-05 (-0.1169605E-05)
number of electron 1151.9999840 magnetization
augmentation part 78.7405318 magnetization
free energy = -0.176765568304E+04 energy without entropy= -0.176778795747E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.8735 2 -87.9553 3 -87.8821 4 -87.7054 5 -87.3699
6 -87.6092 7 -87.5960 8 -87.3699 9 -87.9332 10 -87.2337
11 -87.7619 12 -87.7951 13 -87.0850 14 -87.7632 15 -87.5095
16 -87.7756 17 -87.4337 18 -87.4913 19 -87.9534 20 -88.0234
21 -87.1957 22 -87.3034 23 -87.7445 24 -88.0270 25 -87.7688
26 -87.9151 27 -88.0288 28 -87.9132 29 -87.8115 30 -87.4344
31 -87.6921 32 -87.2296 33 -87.9038 34 -87.5040 35 -87.2450
36 -87.1672 37 -87.8404 38 -87.8273 39 -87.9283 40 -87.8202
41 -87.8573 42 -87.7871 43 -87.9228 44 -87.9419 45 -87.9863
46 -87.6793 47 -87.9568 48 -88.0525 49 -87.7652 50 -87.3721
51 -87.8368 52 -87.7392 53 -87.9725 54 -87.5850 55 -87.7086
56 -87.3251 57 -87.9718 58 -87.6302 59 -87.6973 60 -87.8665
61 -87.6710 62 -87.7276 63 -87.7946 64 -87.7673 65 -87.1616
66 -87.7941 67 -87.6296 68 -87.7935 69 -87.8182 70 -87.1361
71 -87.9924 72 -87.8574 73 -73.5824 74 -73.5261 75 -73.4660
76 -73.4116 77 -73.5628 78 -73.4402 79 -73.4532 80 -73.2870
81 -73.3264 82 -73.4406 83 -73.4017 84 -73.1924 85 -73.5330
86 -73.6006 87 -73.6983 88 -73.4419 89 -73.5819 90 -73.6930
91 -73.4091 92 -73.4615 93 -73.3178 94 -73.2902 95 -73.3741
96 -73.1765 97 -73.5520 98 -73.4897 99 -73.4886 100 -73.4828
101 -73.5345 102 -73.7021 103 -73.5707 104 -73.5022 105 -73.7055
106 -73.7522 107 -73.9142 108 -73.5947 109 -73.4048 110 -73.4501
111 -73.2528 112 -73.5290 113 -74.0010 114 -73.7509 115 -73.2951
116 -73.6104 117 -73.5217 118 -73.6359 119 -73.4768 120 -73.5496
121 -73.7704 122 -73.4998 123 -73.5244 124 -73.6152 125 -73.4540
126 -73.3958 127 -73.2216 128 -73.1989 129 -73.4078 130 -73.6670
131 -73.7076 132 -73.3320 133 -73.4142 134 -73.5282 135 -73.3807
136 -73.5228 137 -73.4390 138 -73.4837 139 -73.4156 140 -73.6055
141 -73.3991 142 -73.5461 143 -73.6585 144 -73.6004 145 -73.6461
146 -73.6074 147 -73.6143 148 -73.6968 149 -73.6373 150 -73.5852
151 -73.6118 152 -73.6232 153 -73.5805 154 -73.7359 155 -73.5365
156 -73.6677 157 -73.5225 158 -73.8377 159 -73.6693 160 -73.4578
161 -73.3523 162 -73.4432 163 -73.2877 164 -73.4074 165 -73.2857
166 -73.5327 167 -73.4648 168 -73.5503 169 -73.5265 170 -73.5720
171 -73.6085 172 -73.4651 173 -73.2798 174 -73.3241 175 -73.6409
176 -73.4629 177 -73.6521 178 -73.5104 179 -73.5161 180 -73.5888
181 -73.5602 182 -73.5647 183 -73.4688 184 -73.3916 185 -73.3982
186 -73.4450 187 -73.5922 188 -73.3791 189 -73.4839 190 -73.6004
191 -73.5793 192 -73.5816 193 -73.3290 194 -73.5660 195 -73.3491
196 -73.4068 197 -73.7147 198 -73.5479 199 -73.5630 200 -73.5144
201 -73.6064 202 -73.2700 203 -73.6324 204 -73.6116 205 -73.6915
206 -73.7193 207 -73.2972 208 -50.9340 209 -51.0531 210 -50.8752
211 -50.9453 212 -50.9226 213 -50.9550 214 -50.7490 215 -51.1243
216 -50.6504 217 -34.6700 218 -34.8409 219 -34.7283 220 -34.7730
221 -34.9792 222 -34.6601 223 -34.6874 224 -34.9281 225 -34.4668
226 -34.9137 227 -35.0884 228 -34.9289 229 -35.2725 230 -35.1485
231 -35.0995 232 -35.0579 233 -34.9693 234 -35.1581
E-fermi : 0.4506 XC(G=0): -8.4828 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1186 2.00000
2 -19.0148 2.00000
3 -18.9686 2.00000
4 -18.9092 2.00000
5 -18.8931 2.00000
6 -18.8550 2.00000
7 -18.8344 2.00000
8 -18.7934 2.00000
9 -18.7623 2.00000
10 -18.7524 2.00000
11 -18.7266 2.00000
12 -18.7210 2.00000
13 -18.7003 2.00000
14 -18.6812 2.00000
15 -18.6666 2.00000
16 -18.6356 2.00000
17 -18.5983 2.00000
18 -18.5907 2.00000
19 -18.5685 2.00000
20 -18.5481 2.00000
21 -18.5260 2.00000
22 -18.5144 2.00000
23 -18.4981 2.00000
24 -18.4780 2.00000
25 -18.4491 2.00000
26 -18.4098 2.00000
27 -18.3768 2.00000
28 -18.3670 2.00000
29 -18.3180 2.00000
30 -18.3082 2.00000
31 -18.2752 2.00000
32 -18.2536 2.00000
33 -18.2249 2.00000
34 -18.1828 2.00000
35 -18.1787 2.00000
36 -18.1466 2.00000
37 -18.1167 2.00000
38 -18.0975 2.00000
39 -18.0583 2.00000
40 -18.0151 2.00000
41 -17.9804 2.00000
42 -17.9702 2.00000
43 -17.9255 2.00000
44 -17.9097 2.00000
45 -17.8914 2.00000
46 -17.8690 2.00000
47 -17.8599 2.00000
48 -17.8187 2.00000
49 -17.7811 2.00000
50 -17.7605 2.00000
51 -17.7484 2.00000
52 -17.7291 2.00000
53 -17.7139 2.00000
54 -17.6673 2.00000
55 -17.6542 2.00000
56 -17.6511 2.00000
57 -17.6253 2.00000
58 -17.6009 2.00000
59 -17.5975 2.00000
60 -17.5865 2.00000
61 -17.5775 2.00000
62 -17.5556 2.00000
63 -17.5345 2.00000
64 -17.5090 2.00000
65 -17.4991 2.00000
66 -17.4843 2.00000
67 -17.4463 2.00000
68 -17.4007 2.00000
69 -17.3858 2.00000
70 -17.3680 2.00000
71 -17.3572 2.00000
72 -17.3424 2.00000
73 -17.3282 2.00000
74 -17.3040 2.00000
75 -17.2978 2.00000
76 -17.2882 2.00000
77 -17.2736 2.00000
78 -17.2624 2.00000
79 -17.2557 2.00000
80 -17.2449 2.00000
81 -17.2388 2.00000
82 -17.2369 2.00000
83 -17.2328 2.00000
84 -17.2256 2.00000
85 -17.2235 2.00000
86 -17.2136 2.00000
87 -17.2110 2.00000
88 -17.2042 2.00000
89 -17.1943 2.00000
90 -17.1911 2.00000
91 -17.1861 2.00000
92 -17.1691 2.00000
93 -17.1549 2.00000
94 -17.1509 2.00000
95 -17.1492 2.00000
96 -17.1365 2.00000
97 -17.1330 2.00000
98 -17.1289 2.00000
99 -17.1241 2.00000
100 -17.1224 2.00000
101 -17.1105 2.00000
102 -17.1072 2.00000
103 -17.0971 2.00000
104 -17.0937 2.00000
105 -17.0865 2.00000
106 -17.0803 2.00000
107 -17.0752 2.00000
108 -17.0605 2.00000
109 -17.0549 2.00000
110 -17.0477 2.00000
111 -17.0457 2.00000
112 -17.0432 2.00000
113 -17.0269 2.00000
114 -17.0250 2.00000
115 -17.0166 2.00000
116 -17.0110 2.00000
117 -17.0099 2.00000
118 -17.0057 2.00000
119 -17.0019 2.00000
120 -16.9921 2.00000
121 -16.9882 2.00000
122 -16.9804 2.00000
123 -16.9751 2.00000
124 -16.9695 2.00000
125 -16.9557 2.00000
126 -16.9447 2.00000
127 -16.9435 2.00000
128 -16.9248 2.00000
129 -16.9061 2.00000
130 -16.9017 2.00000
131 -16.8864 2.00000
132 -16.8754 2.00000
133 -16.8604 2.00000
134 -16.7800 2.00000
135 -16.7372 2.00000
136 -10.4055 2.00000
137 -10.3499 2.00000
138 -10.3304 2.00000
139 -10.2602 2.00000
140 -10.1879 2.00000
141 -10.1819 2.00000
142 -10.1278 2.00000
143 -10.1051 2.00000
144 -10.0754 2.00000
145 -9.0654 2.00000
146 -8.6493 2.00000
147 -8.6199 2.00000
148 -8.5750 2.00000
149 -8.5448 2.00000
150 -8.4437 2.00000
151 -8.3976 2.00000
152 -8.3197 2.00000
153 -8.2756 2.00000
154 -8.2172 2.00000
155 -8.2055 2.00000
156 -8.1904 2.00000
157 -8.1548 2.00000
158 -8.1193 2.00000
159 -8.0644 2.00000
160 -8.0552 2.00000
161 -8.0308 2.00000
162 -7.9912 2.00000
163 -7.9313 2.00000
164 -7.8475 2.00000
165 -7.8197 2.00000
166 -7.7763 2.00000
167 -7.7613 2.00000
168 -7.7131 2.00000
169 -7.6788 2.00000
170 -7.6323 2.00000
171 -7.6143 2.00000
172 -7.5834 2.00000
173 -7.5256 2.00000
174 -7.4667 2.00000
175 -7.3870 2.00000
176 -7.1637 2.00000
177 -7.1452 2.00000
178 -7.1120 2.00000
179 -7.0982 2.00000
180 -7.0451 2.00000
181 -7.0280 2.00000
182 -7.0176 2.00000
183 -6.9663 2.00000
184 -6.8869 2.00000
185 -6.8349 2.00000
186 -6.5779 2.00000
187 -6.5435 2.00000
188 -6.5385 2.00000
189 -6.4391 2.00000
190 -6.4380 2.00000
191 -6.3919 2.00000
192 -6.3766 2.00000
193 -6.3526 2.00000
194 -6.3341 2.00000
195 -6.3037 2.00000
196 -6.2806 2.00000
197 -6.1990 2.00000
198 -6.1701 2.00000
199 -6.1381 2.00000
200 -6.1184 2.00000
201 -6.0791 2.00000
202 -6.0206 2.00000
203 -5.9982 2.00000
204 -5.9770 2.00000
205 -5.9503 2.00000
206 -5.9239 2.00000
207 -5.8961 2.00000
208 -5.8457 2.00000
209 -5.8382 2.00000
210 -5.8109 2.00000
211 -5.7038 2.00000
212 -5.6892 2.00000
213 -5.6205 2.00000
214 -5.6048 2.00000
215 -5.5484 2.00000
216 -5.5368 2.00000
217 -5.4003 2.00000
218 -5.3653 2.00000
219 -5.3438 2.00000
220 -5.3214 2.00000
221 -5.3084 2.00000
222 -5.2786 2.00000
223 -5.2697 2.00000
224 -5.2630 2.00000
225 -5.2475 2.00000
226 -5.2270 2.00000
227 -5.2121 2.00000
228 -5.2046 2.00000
229 -5.1899 2.00000
230 -5.1806 2.00000
231 -5.1592 2.00000
232 -5.1462 2.00000
233 -5.1348 2.00000
234 -5.1289 2.00000
235 -5.1229 2.00000
236 -5.1059 2.00000
237 -5.0934 2.00000
238 -5.0908 2.00000
239 -5.0749 2.00000
240 -5.0685 2.00000
241 -5.0651 2.00000
242 -5.0547 2.00000
243 -5.0463 2.00000
244 -5.0263 2.00000
245 -5.0248 2.00000
246 -5.0190 2.00000
247 -5.0091 2.00000
248 -5.0030 2.00000
249 -4.9792 2.00000
250 -4.9696 2.00000
251 -4.9613 2.00000
252 -4.9457 2.00000
253 -4.9397 2.00000
254 -4.9351 2.00000
255 -4.9295 2.00000
256 -4.9239 2.00000
257 -4.9201 2.00000
258 -4.9083 2.00000
259 -4.8989 2.00000
260 -4.8844 2.00000
261 -4.8773 2.00000
262 -4.8640 2.00000
263 -4.8537 2.00000
264 -4.8483 2.00000
265 -4.8357 2.00000
266 -4.8205 2.00000
267 -4.8174 2.00000
268 -4.8059 2.00000
269 -4.7916 2.00000
270 -4.7885 2.00000
271 -4.7787 2.00000
272 -4.7721 2.00000
273 -4.7619 2.00000
274 -4.7417 2.00000
275 -4.7264 2.00000
276 -4.7068 2.00000
277 -4.7021 2.00000
278 -4.6678 2.00000
279 -4.6496 2.00000
280 -3.6150 2.00000
281 -3.5562 2.00000
282 -3.5077 2.00000
283 -3.5070 2.00000
284 -3.4822 2.00000
285 -3.4299 2.00000
286 -3.4058 2.00000
287 -3.3893 2.00000
288 -3.3718 2.00000
289 -3.3365 2.00000
290 -3.3085 2.00000
291 -3.2954 2.00000
292 -3.2764 2.00000
293 -3.2325 2.00000
294 -3.2253 2.00000
295 -3.2030 2.00000
296 -3.1482 2.00000
297 -3.0837 2.00000
298 -3.0431 2.00000
299 -3.0076 2.00000
300 -2.9894 2.00000
301 -2.9766 2.00000
302 -2.9739 2.00000
303 -2.9331 2.00000
304 -2.9178 2.00000
305 -2.8970 2.00000
306 -2.8916 2.00000
307 -2.8678 2.00000
308 -2.8525 2.00000
309 -2.8469 2.00000
310 -2.8373 2.00000
311 -2.8337 2.00000
312 -2.8150 2.00000
313 -2.8077 2.00000
314 -2.7958 2.00000
315 -2.7816 2.00000
316 -2.7672 2.00000
317 -2.7600 2.00000
318 -2.7394 2.00000
319 -2.7273 2.00000
320 -2.7172 2.00000
321 -2.7019 2.00000
322 -2.6849 2.00000
323 -2.6714 2.00000
324 -2.6622 2.00000
325 -2.6487 2.00000
326 -2.6346 2.00000
327 -2.6287 2.00000
328 -2.6128 2.00000
329 -2.5977 2.00000
330 -2.5847 2.00000
331 -2.5743 2.00000
332 -2.5542 2.00000
333 -2.5487 2.00000
334 -2.5316 2.00000
335 -2.5170 2.00000
336 -2.5073 2.00000
337 -2.4908 2.00000
338 -2.4771 2.00000
339 -2.4620 2.00000
340 -2.4594 2.00000
341 -2.4456 2.00000
342 -2.4360 2.00000
343 -2.4222 2.00000
344 -2.4156 2.00000
345 -2.4067 2.00000
346 -2.3865 2.00000
347 -2.3754 2.00000
348 -2.3642 2.00000
349 -2.3628 2.00000
350 -2.3608 2.00000
351 -2.3390 2.00000
352 -2.3267 2.00000
353 -2.3205 2.00000
354 -2.3122 2.00000
355 -2.3009 2.00000
356 -2.2916 2.00000
357 -2.2755 2.00000
358 -2.2648 2.00000
359 -2.2523 2.00000
360 -2.2328 2.00000
361 -2.2241 2.00000
362 -2.2071 2.00000
363 -2.1908 2.00000
364 -2.1809 2.00000
365 -2.1733 2.00000
366 -2.1535 2.00000
367 -2.1423 2.00000
368 -2.1244 2.00000
369 -2.0941 2.00000
370 -2.0918 2.00000
371 -2.0754 2.00000
372 -2.0688 2.00000
373 -2.0476 2.00000
374 -2.0264 2.00000
375 -2.0180 2.00000
376 -1.9915 2.00000
377 -1.9899 2.00000
378 -1.9790 2.00000
379 -1.9717 2.00000
380 -1.9593 2.00000
381 -1.9535 2.00000
382 -1.9360 2.00000
383 -1.9278 2.00000
384 -1.9188 2.00000
385 -1.9152 2.00000
386 -1.9005 2.00000
387 -1.8860 2.00000
388 -1.8809 2.00000
389 -1.8806 2.00000
390 -1.8653 2.00000
391 -1.8557 2.00000
392 -1.8444 2.00000
393 -1.8398 2.00000
394 -1.8287 2.00000
395 -1.8241 2.00000
396 -1.8166 2.00000
397 -1.8054 2.00000
398 -1.7892 2.00000
399 -1.7783 2.00000
400 -1.7648 2.00000
401 -1.7536 2.00000
402 -1.7465 2.00000
403 -1.7410 2.00000
404 -1.7364 2.00000
405 -1.7269 2.00000
406 -1.7061 2.00000
407 -1.7007 2.00000
408 -1.6889 2.00000
409 -1.6797 2.00000
410 -1.6748 2.00000
411 -1.6646 2.00000
412 -1.6525 2.00000
413 -1.6435 2.00000
414 -1.6304 2.00000
415 -1.6104 2.00000
416 -1.6000 2.00000
417 -1.5965 2.00000
418 -1.5884 2.00000
419 -1.5847 2.00000
420 -1.5775 2.00000
421 -1.5695 2.00000
422 -1.5675 2.00000
423 -1.5529 2.00000
424 -1.5411 2.00000
425 -1.5312 2.00000
426 -1.5264 2.00000
427 -1.5226 2.00000
428 -1.5006 2.00000
429 -1.4936 2.00000
430 -1.4929 2.00000
431 -1.4815 2.00000
432 -1.4745 2.00000
433 -1.4502 2.00000
434 -1.4438 2.00000
435 -1.4351 2.00000
436 -1.4232 2.00000
437 -1.4197 2.00000
438 -1.4023 2.00000
439 -1.3889 2.00000
440 -1.3741 2.00000
441 -1.3691 2.00000
442 -1.3502 2.00000
443 -1.3433 2.00000
444 -1.3339 2.00000
445 -1.3241 2.00000
446 -1.3158 2.00000
447 -1.3046 2.00000
448 -1.2995 2.00000
449 -1.2923 2.00000
450 -1.2761 2.00000
451 -1.2559 2.00000
452 -1.2515 2.00000
453 -1.2468 2.00000
454 -1.2354 2.00000
455 -1.2273 2.00000
456 -1.2160 2.00000
457 -1.2057 2.00000
458 -1.1949 2.00000
459 -1.1902 2.00000
460 -1.1776 2.00000
461 -1.1692 2.00000
462 -1.1602 2.00000
463 -1.1415 2.00000
464 -1.1369 2.00000
465 -1.1212 2.00000
466 -1.1055 2.00000
467 -1.0979 2.00000
468 -1.0813 2.00000
469 -1.0742 2.00000
470 -1.0664 2.00000
471 -1.0590 2.00000
472 -1.0452 2.00000
473 -1.0391 2.00000
474 -1.0261 2.00000
475 -1.0213 2.00000
476 -1.0104 2.00000
477 -0.9957 2.00000
478 -0.9768 2.00000
479 -0.9680 2.00000
480 -0.9532 2.00000
481 -0.9347 2.00000
482 -0.9259 2.00000
483 -0.9179 2.00000
484 -0.9149 2.00000
485 -0.9128 2.00000
486 -0.8960 2.00000
487 -0.8719 2.00000
488 -0.8615 2.00000
489 -0.8560 2.00000
490 -0.8482 2.00000
491 -0.8344 2.00000
492 -0.8253 2.00000
493 -0.8126 2.00000
494 -0.8036 2.00000
495 -0.7913 2.00000
496 -0.7858 2.00000
497 -0.7751 2.00000
498 -0.7743 2.00000
499 -0.7526 2.00000
500 -0.7472 2.00000
501 -0.7401 2.00000
502 -0.7305 2.00000
503 -0.7154 2.00000
504 -0.7134 2.00000
505 -0.6952 2.00000
506 -0.6874 2.00000
507 -0.6864 2.00000
508 -0.6757 2.00000
509 -0.6719 2.00000
510 -0.6530 2.00000
511 -0.6464 2.00000
512 -0.6400 2.00000
513 -0.6271 2.00000
514 -0.6180 2.00000
515 -0.6059 2.00000
516 -0.6008 2.00000
517 -0.5875 2.00000
518 -0.5785 2.00000
519 -0.5731 2.00000
520 -0.5656 2.00000
521 -0.5464 2.00000
522 -0.5319 2.00000
523 -0.5290 2.00000
524 -0.5126 2.00000
525 -0.5066 2.00000
526 -0.4967 2.00000
527 -0.4868 2.00000
528 -0.4813 2.00000
529 -0.4683 2.00000
530 -0.4618 2.00000
531 -0.4349 2.00000
532 -0.4225 2.00000
533 -0.4162 2.00000
534 -0.4100 2.00000
535 -0.3935 2.00000
536 -0.3891 2.00000
537 -0.3758 2.00000
538 -0.3736 2.00000
539 -0.3616 2.00000
540 -0.3553 2.00000
541 -0.3384 2.00000
542 -0.3311 2.00000
543 -0.3103 2.00000
544 -0.2892 2.00000
545 -0.2874 2.00000
546 -0.2756 2.00000
547 -0.2739 2.00000
548 -0.2685 2.00000
549 -0.2486 2.00001
550 -0.2319 2.00002
551 -0.2256 2.00002
552 -0.2126 2.00003
553 -0.2040 2.00004
554 -0.1898 2.00006
555 -0.1773 2.00008
556 -0.1687 2.00011
557 -0.1506 2.00018
558 -0.1412 2.00023
559 -0.1283 2.00033
560 -0.1194 2.00042
561 -0.0969 2.00075
562 -0.0705 2.00143
563 -0.0465 2.00247
564 -0.0336 2.00327
565 -0.0154 2.00478
566 0.0391 2.01322
567 0.0682 2.02100
568 0.1209 2.04165
569 0.1825 2.06739
570 0.1984 2.07053
571 0.2231 2.06829
572 0.2566 2.04352
573 0.2786 2.00780
574 0.2896 1.98270
575 0.3152 1.90325
576 0.3458 1.76643
577 5.4853 -0.00000
578 6.4095 0.00000
579 6.5036 0.00000
580 6.5402 0.00000
581 6.5743 0.00000
582 6.6091 0.00000
583 6.7157 0.00000
584 7.0571 0.00000
585 7.0994 0.00000
586 7.1577 0.00000
587 7.1931 0.00000
588 7.2013 0.00000
589 7.2470 0.00000
590 7.2652 0.00000
591 7.3301 0.00000
592 7.3460 0.00000
593 7.3754 0.00000
594 7.3932 0.00000
595 7.4922 0.00000
596 7.6781 0.00000
597 7.7076 0.00000
598 7.7681 0.00000
599 7.8107 0.00000
600 7.8293 0.00000
601 7.8366 0.00000
602 7.8635 0.00000
603 7.8802 0.00000
604 7.9176 0.00000
605 7.9508 0.00000
606 7.9834 0.00000
607 8.0101 0.00000
608 8.0572 0.00000
609 8.0990 0.00000
610 8.1082 0.00000
611 8.1466 0.00000
612 8.1723 0.00000
613 8.1891 0.00000
614 8.2116 0.00000
615 8.2245 0.00000
616 8.2596 0.00000
617 8.2609 0.00000
618 8.3226 0.00000
619 8.3482 0.00000
620 8.3524 0.00000
621 8.3783 0.00000
622 8.4343 0.00000
623 8.4568 0.00000
624 8.4697 0.00000
625 8.5011 0.00000
626 8.5153 0.00000
627 8.5250 0.00000
628 8.5559 0.00000
629 8.5606 0.00000
630 8.5891 0.00000
631 8.6183 0.00000
632 8.6320 0.00000
633 8.6585 0.00000
634 8.6749 0.00000
635 8.6811 0.00000
636 8.6904 0.00000
637 8.7253 0.00000
638 8.7395 0.00000
639 8.7599 0.00000
640 8.7837 0.00000
641 8.8107 0.00000
642 8.8222 0.00000
643 8.8461 0.00000
644 8.8590 0.00000
645 8.8808 0.00000
646 8.8933 0.00000
647 8.9032 0.00000
648 8.9374 0.00000
649 8.9563 0.00000
650 8.9937 0.00000
651 8.9975 0.00000
652 9.0158 0.00000
653 9.0403 0.00000
654 9.0554 0.00000
655 9.0741 0.00000
656 9.0892 0.00000
657 9.1015 0.00000
658 9.1281 0.00000
659 9.1410 0.00000
660 9.1680 0.00000
661 9.1782 0.00000
662 9.1909 0.00000
663 9.2119 0.00000
664 9.2258 0.00000
665 9.2419 0.00000
666 9.2694 0.00000
667 9.2862 0.00000
668 9.2968 0.00000
669 9.3080 0.00000
670 9.3226 0.00000
671 9.3332 0.00000
672 9.3676 0.00000
673 9.3852 0.00000
674 9.3975 0.00000
675 9.4195 0.00000
676 9.4290 0.00000
677 9.4435 0.00000
678 9.4671 0.00000
679 9.4927 0.00000
680 9.4991 0.00000
681 9.5200 0.00000
682 9.5306 0.00000
683 9.5385 0.00000
684 9.5560 0.00000
685 9.5703 0.00000
686 9.5909 0.00000
687 9.6109 0.00000
688 9.6289 0.00000
689 9.6344 0.00000
690 9.6515 0.00000
691 9.6633 0.00000
692 9.6686 0.00000
693 9.6769 0.00000
694 9.6996 0.00000
695 9.7191 0.00000
696 9.7291 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.907 26.383 0.001 -0.001 0.002 0.002 -0.002 0.003
26.383 36.818 0.001 -0.001 0.002 0.002 -0.003 0.004
0.001 0.001 4.233 -0.000 0.000 7.892 -0.001 0.000
-0.001 -0.001 -0.000 4.233 -0.000 -0.001 7.892 -0.001
0.002 0.002 0.000 -0.000 4.233 0.000 -0.001 7.892
0.002 0.002 7.892 -0.001 0.000 14.726 -0.001 0.001
-0.002 -0.003 -0.001 7.892 -0.001 -0.001 14.726 -0.001
0.003 0.004 0.000 -0.001 7.892 0.001 -0.001 14.726
total augmentation occupancy for first ion, spin component: 1
12.242 -6.412 0.028 0.152 0.226 -0.008 -0.059 -0.089
-6.412 3.495 -0.025 -0.083 -0.134 0.006 0.033 0.053
0.028 -0.025 5.725 0.025 -0.249 -1.867 -0.006 0.094
0.152 -0.083 0.025 5.731 -0.324 -0.006 -1.883 0.115
0.226 -0.134 -0.249 -0.324 5.592 0.093 0.115 -1.818
-0.008 0.006 -1.867 -0.006 0.093 0.629 0.002 -0.035
-0.059 0.033 -0.006 -1.883 0.115 0.002 0.637 -0.043
-0.089 0.053 0.094 0.115 -1.818 -0.035 -0.043 0.611
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13839.98441-13615.71498-11657.60424 208.99062 409.19557 218.89233
Hartree 9220.11341 9334.73632 9818.76089 67.36499 214.31676 104.08167
E(xc) -5289.37144 -5288.43577 -5285.27995 0.44225 0.36591 0.14116
Local -12175.64582-12491.58039-14764.33601 -256.44191 -598.39035 -306.79521
n-local -1146.26990 -1158.41243 -1100.77658 4.77128 1.89177 1.39039
augment 584.73448 584.76981 569.89580 -1.08279 -1.48646 -0.98720
Kinetic 21121.89438 21096.35260 20817.88977 -30.03534 -35.54812 -22.54549
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -95.8833002 -109.6388533 -172.8043343 -5.9909060 -9.6549327 -5.8223586
in kB -48.0961923 -54.9961397 -86.6806887 -3.0051090 -4.8430279 -2.9205636
external PRESSURE = -63.2576736 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.193E+00 -.221E+02 0.126E+02 0.160E-01 0.217E+02 -.119E+02 -.994E+00 0.371E+00 -.912E+00 0.115E-02 0.277E-02 -.402E-02
0.154E+01 -.303E+01 -.528E+01 -.217E+01 0.514E+01 0.564E+01 0.566E+00 -.152E+01 -.362E+00 0.958E-03 0.200E-02 0.451E-02
0.228E+02 -.158E+02 0.155E+02 -.212E+02 0.138E+02 -.137E+02 -.816E+00 0.102E+01 -.176E+01 0.397E-02 0.846E-04 -.105E-02
0.697E+01 0.669E+01 -.625E+01 -.832E+01 -.571E+01 0.706E+01 0.198E+01 -.720E+00 -.621E+00 0.283E-02 0.968E-03 0.400E-02
0.376E+02 -.256E+02 0.365E+02 -.399E+02 0.221E+02 -.398E+02 0.172E+01 0.325E+01 0.405E+01 0.334E-02 0.211E-02 0.313E-02
0.808E+01 -.383E+02 0.365E+02 -.110E+02 0.423E+02 -.411E+02 0.288E+01 -.436E+01 0.520E+01 -.925E-03 0.479E-02 -.606E-02
0.203E+02 0.210E+02 0.221E+02 -.182E+02 -.197E+02 -.193E+02 -.171E+01 -.196E+01 -.284E+01 0.263E-02 -.202E-02 0.173E-02
-.879E+01 0.610E+02 -.251E+02 0.574E+01 -.636E+02 0.259E+02 0.332E+01 0.313E+01 -.108E+01 -.124E-02 -.148E-02 -.342E-02
-.200E+02 0.144E+02 -.159E+01 0.174E+02 -.139E+02 0.649E+00 0.268E+01 -.100E+01 0.397E+00 0.132E-02 -.268E-02 -.225E-02
0.522E+02 0.882E+01 -.452E+02 -.535E+02 -.719E+01 0.487E+02 0.931E+00 -.153E+01 -.383E+01 0.221E-02 -.115E-02 0.186E-02
0.230E+02 -.416E+01 0.590E+01 -.210E+02 0.371E+01 -.473E+01 -.194E+01 -.224E+00 -.849E+00 0.312E-02 -.194E-02 -.693E-03
0.363E+01 0.125E+01 -.353E+01 -.441E+01 -.190E+01 0.311E+01 0.586E+00 0.736E+00 0.489E-01 0.539E-02 -.210E-02 0.289E-02
-.785E+02 0.197E+02 0.252E+02 0.793E+02 -.181E+02 -.264E+02 -.527E+00 -.160E+01 0.133E+01 0.476E-02 -.274E-02 0.335E-02
0.108E+02 0.283E+02 -.132E+02 -.102E+02 -.278E+02 0.112E+02 -.162E+01 -.139E+00 0.210E+01 0.627E-03 -.467E-02 -.223E-02
0.312E+00 0.121E+01 -.428E+01 0.715E-01 -.139E+01 0.324E+01 -.541E-01 -.937E-01 0.772E+00 0.963E-03 -.213E-02 -.474E-04
0.139E+02 0.212E+01 0.273E+00 -.134E+02 -.277E+01 0.126E+00 -.872E-01 0.287E+00 -.707E+00 -.146E-02 -.478E-02 -.335E-02
-.408E+02 -.702E+01 0.302E+02 0.458E+02 0.681E+01 -.309E+02 -.570E+01 0.717E+00 -.338E-01 -.344E-02 -.168E-02 -.110E-02
0.237E+02 0.133E+02 -.329E+02 -.274E+02 -.944E+01 0.370E+02 0.358E+01 -.403E+01 -.411E+01 0.203E-02 -.112E-02 0.162E-02
-.253E+01 -.573E+00 -.135E+02 0.124E+01 0.113E+01 0.111E+02 0.180E+01 -.458E+00 0.256E+01 0.430E-03 0.275E-02 0.928E-03
0.312E+02 -.728E+01 -.189E+02 -.290E+02 0.533E+01 0.157E+02 -.125E+01 0.267E+01 0.411E+01 0.297E-02 0.116E-02 0.549E-02
-.527E+02 -.328E+01 0.328E+02 0.567E+02 0.394E+01 -.323E+02 -.391E+01 0.138E+00 -.525E-01 0.340E-02 0.181E-02 0.192E-02
0.392E+02 0.145E+02 -.443E+02 -.412E+02 -.102E+02 0.465E+02 0.186E+01 -.440E+01 -.179E+01 -.847E-03 -.945E-03 -.358E-02
-.756E+01 -.170E+02 -.126E+02 0.550E+01 0.177E+02 0.105E+02 0.316E+01 -.101E+01 0.133E+01 0.516E-03 0.402E-02 -.107E-02
0.163E+02 -.131E+02 -.221E+02 -.153E+02 0.113E+02 0.192E+02 -.863E+00 0.144E+01 0.450E+01 -.105E-02 0.663E-02 -.453E-02
-.185E+01 -.243E+02 0.200E+02 0.252E+01 0.238E+02 -.186E+02 -.106E+01 -.670E-01 -.176E+01 -.464E-03 0.252E-02 -.147E-02
-.213E+02 -.156E+00 0.684E+01 0.198E+02 0.987E+00 -.553E+01 0.904E+00 -.179E+00 -.132E+01 -.356E-02 0.565E-03 0.324E-02
0.967E+01 -.140E+02 0.142E+02 -.916E+01 0.120E+02 -.139E+02 -.725E+00 0.156E+01 -.856E+00 -.117E-02 0.202E-02 0.135E-02
0.480E+01 0.139E+02 0.969E+01 -.388E+01 -.124E+02 -.829E+01 -.149E-01 -.135E+01 -.120E+01 -.458E-02 0.648E-03 0.213E-02
0.764E+01 -.210E+02 0.268E-01 -.622E+01 0.203E+02 0.831E+00 -.221E+01 0.474E+00 -.842E+00 -.274E-02 0.187E-02 0.837E-03
-.339E+01 -.393E+02 0.458E+02 0.653E+00 0.426E+02 -.493E+02 0.274E+01 -.294E+01 0.383E+01 0.723E-03 0.251E-02 -.239E-02
0.250E+02 0.709E+01 0.340E+01 -.232E+02 -.708E+01 -.230E+01 -.134E+01 -.487E+00 -.106E+01 -.209E-02 -.188E-02 -.110E-02
-.296E+01 0.693E+02 -.329E+02 0.117E+01 -.722E+02 0.326E+02 0.236E+01 0.330E+01 -.110E+00 -.102E-02 0.388E-03 -.232E-02
-.127E+02 0.986E+01 -.118E+02 0.126E+02 -.969E+01 0.100E+02 -.517E+00 -.709E-01 0.234E+01 0.123E-03 -.185E-02 0.118E-02
0.164E+02 0.142E+02 -.122E+02 -.136E+02 -.137E+02 0.945E+01 -.333E+01 -.285E+00 0.344E+01 -.560E-02 -.446E-03 0.521E-03
-.200E+02 0.474E+01 -.379E+02 0.232E+02 -.741E+01 0.417E+02 -.343E+01 0.222E+01 -.312E+01 0.926E-03 -.422E-02 0.483E-02
0.548E+02 -.245E+01 0.300E+02 -.582E+02 0.942E+00 -.311E+02 0.302E+01 0.116E+01 0.586E+00 -.550E-02 -.157E-02 -.102E-04
-.567E+01 0.131E+02 -.105E+02 0.525E+01 -.131E+02 0.861E+01 0.865E-01 -.368E+00 0.234E+01 -.304E-02 -.311E-02 -.978E-03
-.882E+01 0.178E+02 -.151E+02 0.889E+01 -.182E+02 0.142E+02 -.896E+00 0.757E+00 0.702E+00 -.452E-03 -.224E-02 -.161E-02
0.881E+01 -.316E+01 0.309E+00 -.853E+01 0.263E+01 -.300E+00 -.649E+00 0.162E+00 0.791E-01 -.114E-02 -.291E-02 -.407E-02
0.511E+01 0.192E+02 -.387E+01 -.397E+01 -.177E+02 0.385E+01 -.632E+00 -.153E+01 0.580E+00 0.567E-03 -.419E-02 -.158E-04
0.213E+01 -.151E+02 0.217E+01 -.114E+01 0.126E+02 -.172E+01 -.110E+01 0.249E+01 -.112E+01 0.276E-02 -.800E-03 0.442E-02
-.678E+01 0.690E+01 0.459E+01 0.600E+01 -.675E+01 -.452E+01 0.924E+00 -.134E+00 0.144E+00 -.477E-02 -.112E-04 -.116E-02
-.623E+01 0.685E+01 -.326E+01 0.530E+01 -.492E+01 0.296E+01 0.166E+01 -.238E+01 0.280E+00 0.990E-03 0.196E-02 0.372E-02
0.217E+02 -.139E+01 -.179E+02 -.192E+02 0.110E+01 0.156E+02 -.259E+01 0.530E+00 0.252E+01 -.182E-02 0.543E-03 0.178E-02
0.946E+01 -.828E+01 0.412E+01 -.812E+01 0.724E+01 -.409E+01 -.154E+01 0.144E+01 -.161E+00 -.276E-02 0.117E-02 -.226E-02
-.226E+02 0.771E+01 -.682E+00 0.219E+02 -.740E+01 0.114E+01 0.986E+00 -.438E+00 -.199E+00 0.337E-02 -.679E-03 0.428E-04
-.618E+01 -.147E+02 -.626E+01 0.584E+01 0.151E+02 0.530E+01 0.146E+01 -.580E+00 0.684E+00 -.204E-02 0.481E-02 -.309E-02
0.403E+01 -.954E+01 -.495E+01 -.230E+01 0.940E+01 0.502E+01 -.226E+01 -.148E+00 0.428E+00 0.461E-03 0.399E-02 -.172E-02
-.515E+01 -.202E+02 0.129E+02 0.580E+01 0.196E+02 -.121E+02 -.200E+01 0.783E+00 -.673E+00 -.770E-03 -.762E-03 -.401E-02
-.701E+02 -.768E+01 -.213E+02 0.727E+02 0.624E+01 0.220E+02 -.225E+01 0.208E+01 -.130E+01 0.296E-02 0.344E-03 0.550E-02
0.730E+01 -.208E+02 0.555E+01 -.628E+01 0.185E+02 -.622E+01 -.661E+00 0.152E+01 0.615E+00 -.318E-02 0.136E-03 -.266E-02
-.257E+02 0.149E+02 0.344E+01 0.232E+02 -.142E+02 -.210E+01 0.354E+01 -.433E+00 -.101E+01 0.152E-02 -.189E-02 0.697E-03
-.102E+02 -.176E+02 -.424E+01 0.111E+02 0.169E+02 0.494E+01 -.172E+01 0.148E-01 -.731E+00 -.737E-03 0.943E-03 0.389E-02
-.757E+01 -.529E+02 0.517E+02 0.470E+01 0.554E+02 -.537E+02 0.294E+01 -.266E+01 0.179E+01 0.916E-04 0.190E-02 -.434E-02
0.415E+01 0.220E+02 0.604E+01 -.381E+01 -.211E+02 -.391E+01 -.465E+00 -.102E+01 -.212E+01 -.109E-02 -.207E-02 0.228E-02
-.141E+02 0.749E+02 -.158E+02 0.121E+02 -.773E+02 0.173E+02 0.251E+01 0.233E+01 -.225E+01 0.242E-02 0.172E-03 -.148E-02
-.171E+02 0.156E+02 -.486E+01 0.157E+02 -.139E+02 0.419E+01 0.112E+01 -.211E+01 0.398E+00 -.119E-02 0.289E-05 -.452E-02
-.614E+01 0.147E+02 -.737E+01 0.799E+01 -.156E+02 0.607E+01 -.215E+01 0.942E+00 0.150E+01 0.370E-02 -.156E-02 0.520E-02
0.830E+01 -.560E+01 0.106E+02 -.741E+01 0.535E+01 -.103E+02 -.121E+01 0.633E+00 -.489E+00 -.372E-02 0.290E-03 -.257E-02
-.119E+02 0.176E+02 0.136E+02 0.113E+02 -.167E+02 -.127E+02 0.101E+01 -.772E+00 -.121E+01 -.290E-03 0.937E-04 -.977E-03
-.288E+02 0.892E+01 -.131E+02 0.266E+02 -.946E+01 0.112E+02 0.205E+01 -.227E+00 0.198E+01 -.186E-02 -.278E-02 0.395E-02
0.553E+00 0.111E+02 -.111E+02 0.486E+00 -.121E+02 0.104E+02 -.190E+01 0.145E+01 0.477E+00 0.163E-03 -.229E-02 -.435E-02
0.466E+01 -.120E+02 -.112E+02 -.400E+01 0.109E+02 0.106E+02 -.698E+00 0.108E+01 0.832E+00 0.471E-03 -.211E-02 0.249E-02
0.406E+01 0.165E+02 -.102E+02 -.336E+01 -.148E+02 0.104E+02 -.666E-01 -.151E+01 0.714E-01 0.726E-03 -.198E-02 0.123E-02
-.526E+02 0.573E+01 0.312E+02 0.573E+02 -.486E+01 -.312E+02 -.458E+01 -.995E+00 -.283E+00 0.293E-03 0.459E-03 -.120E-02
-.329E+02 -.187E+01 0.893E+01 0.303E+02 0.138E+01 -.842E+01 0.275E+01 0.976E+00 -.335E+00 0.256E-02 0.187E-02 0.286E-02
-.190E+02 -.686E+01 -.103E+01 0.174E+02 0.646E+01 -.224E+00 0.244E+01 0.681E+00 0.122E+01 -.186E-02 -.111E-03 -.176E-02
0.106E+02 0.111E+01 -.309E+01 -.871E+01 0.742E-02 0.288E+01 -.206E+01 -.109E+01 0.692E+00 -.137E-02 0.149E-02 0.393E-03
-.130E+01 -.102E+02 -.111E+01 0.185E+01 0.997E+01 0.139E+01 -.102E+01 0.109E+00 -.678E+00 -.763E-03 0.211E-02 0.225E-02
0.155E+02 -.299E+01 -.316E+02 -.193E+02 0.528E+01 0.360E+02 0.381E+01 -.200E+01 -.483E+01 -.256E-02 -.575E-03 -.205E-02
-.388E+01 -.229E+02 -.205E+02 0.371E+01 0.225E+02 0.182E+02 0.881E+00 0.409E+00 0.268E+01 0.414E-03 0.366E-02 0.127E-02
0.214E+02 -.316E+01 -.878E+01 -.192E+02 0.329E+01 0.777E+01 -.166E+01 -.694E+00 0.132E+01 0.715E-03 0.261E-02 -.808E-03
0.133E+02 -.700E+02 -.693E+02 -.162E+02 0.836E+02 0.857E+02 0.306E+01 -.136E+02 -.165E+02 0.234E-02 0.449E-02 -.106E-02
0.236E+02 0.206E+02 0.473E+02 -.260E+02 -.334E+02 -.616E+02 0.259E+01 0.130E+02 0.144E+02 0.337E-02 0.314E-02 0.772E-02
-.230E+01 -.495E+02 0.906E+02 0.604E+01 0.613E+02 -.105E+03 -.399E+01 -.119E+02 0.150E+02 0.287E-02 -.861E-03 -.637E-02
0.329E+02 0.365E+02 -.107E+03 -.325E+02 -.477E+02 0.123E+03 -.438E+00 0.111E+02 -.154E+02 0.345E-02 -.150E-04 0.585E-02
0.523E+02 -.698E+00 0.833E+02 -.654E+02 0.145E+01 -.992E+02 0.135E+02 -.748E+00 0.160E+02 0.691E-03 0.239E-02 0.402E-02
0.587E+02 0.185E+02 -.883E+02 -.743E+02 -.244E+02 0.104E+03 0.156E+02 0.615E+01 -.162E+02 0.105E-01 0.223E-03 0.582E-02
-.484E+01 -.680E+02 -.647E+02 0.187E+02 0.773E+02 0.790E+02 -.138E+02 -.941E+01 -.144E+02 0.758E-03 0.254E-02 0.530E-02
-.146E+02 -.806E+02 -.518E+02 0.227E+02 0.926E+02 0.655E+02 -.785E+01 -.122E+02 -.136E+02 0.276E-02 0.530E-02 0.861E-03
0.207E+02 -.255E+02 0.739E+02 -.213E+02 0.336E+02 -.840E+02 0.276E+00 -.795E+01 0.100E+02 0.475E-02 -.262E-03 0.602E-02
0.850E+00 0.951E+02 -.783E+02 0.213E+01 -.107E+03 0.920E+02 -.307E+01 0.119E+02 -.136E+02 -.176E-02 -.402E-02 -.657E-02
0.527E+02 0.443E+02 0.478E+02 -.629E+02 -.503E+02 -.590E+02 0.991E+01 0.588E+01 0.113E+02 -.275E-02 -.159E-02 -.322E-02
0.386E+02 0.111E+02 -.784E+02 -.501E+02 -.775E+01 0.948E+02 0.117E+02 -.316E+01 -.165E+02 0.283E-02 -.316E-02 -.230E-02
-.384E+02 -.999E+01 -.350E+02 0.528E+02 0.523E+01 0.505E+02 -.143E+02 0.444E+01 -.160E+02 -.377E-03 0.658E-02 -.740E-02
-.208E+02 -.308E+02 0.916E+02 0.319E+02 0.293E+02 -.103E+03 -.110E+02 0.164E+01 0.117E+02 0.653E-03 0.603E-02 -.949E-02
-.129E+02 -.134E+02 -.498E+02 0.193E+02 0.237E+02 0.632E+02 -.666E+01 -.104E+02 -.136E+02 0.541E-02 -.178E-02 -.247E-02
0.108E+02 0.619E+02 0.524E+02 -.818E+01 -.764E+02 -.685E+02 -.241E+01 0.149E+02 0.160E+02 0.603E-02 -.135E-02 0.380E-02
0.315E+02 -.366E+02 0.701E+02 -.383E+02 0.481E+02 -.863E+02 0.685E+01 -.115E+02 0.163E+02 0.203E-02 -.481E-02 -.251E-02
0.352E+02 0.185E+02 -.791E+02 -.416E+02 -.273E+02 0.933E+02 0.674E+01 0.912E+01 -.140E+02 0.725E-02 -.407E-02 0.428E-02
0.386E+02 -.429E+02 0.691E+02 -.516E+02 0.539E+02 -.840E+02 0.129E+02 -.112E+02 0.150E+02 0.702E-02 -.619E-02 0.536E-02
0.502E+02 0.541E+02 -.830E+02 -.636E+02 -.681E+02 0.984E+02 0.140E+02 0.144E+02 -.152E+02 0.110E-01 -.340E-02 0.454E-02
-.928E+02 0.757E+02 0.651E+02 0.106E+03 -.888E+02 -.789E+02 -.135E+02 0.131E+02 0.134E+02 0.969E-02 -.239E-02 0.700E-02
-.367E+02 -.891E+01 -.316E+02 0.414E+02 0.204E+02 0.451E+02 -.468E+01 -.115E+02 -.138E+02 0.416E-02 -.784E-02 0.457E-02
0.686E+01 0.623E+02 0.746E+02 -.557E+01 -.752E+02 -.922E+02 -.134E+01 0.134E+02 0.175E+02 -.693E-03 -.115E-01 -.274E-02
0.257E+02 -.168E+02 0.821E+02 -.390E+02 0.259E+02 -.997E+02 0.132E+02 -.884E+01 0.180E+02 0.645E-02 -.537E-02 0.357E-02
0.517E+02 0.213E+02 -.917E+02 -.599E+02 -.312E+02 0.108E+03 0.843E+01 0.102E+02 -.166E+02 -.145E-02 -.668E-02 -.462E-02
0.543E+02 -.300E+02 0.698E+02 -.671E+02 0.391E+02 -.836E+02 0.131E+02 -.929E+01 0.139E+02 -.706E-03 -.508E-02 -.771E-02
0.383E+02 0.533E+02 -.635E+02 -.499E+02 -.665E+02 0.755E+02 0.119E+02 0.134E+02 -.118E+02 -.168E-02 -.627E-02 -.282E-02
-.249E+02 -.138E+02 -.628E+02 0.386E+02 0.248E+02 0.740E+02 -.142E+02 -.115E+02 -.113E+02 0.250E-02 -.691E-02 -.120E-02
-.455E+02 0.557E+02 0.638E+02 0.604E+02 -.635E+02 -.790E+02 -.143E+02 0.791E+01 0.156E+02 -.344E-02 -.457E-02 -.917E-02
-.270E+02 -.419E+02 -.526E+02 0.333E+02 0.534E+02 0.689E+02 -.633E+01 -.118E+02 -.157E+02 -.651E-04 -.316E-02 -.307E-03
-.161E+02 0.635E+02 0.547E+02 0.242E+02 -.761E+02 -.720E+02 -.800E+01 0.125E+02 0.173E+02 0.352E-02 0.922E-04 0.653E-02
0.268E+02 -.170E+02 0.756E+02 -.345E+02 0.236E+02 -.912E+02 0.803E+01 -.722E+01 0.153E+02 -.524E-02 0.277E-02 -.163E-02
0.247E+01 0.204E+02 -.628E+02 0.421E-01 -.326E+02 0.730E+02 -.290E+01 0.119E+02 -.106E+02 0.256E-02 0.418E-02 0.918E-02
0.681E+02 -.313E+02 0.788E+02 -.837E+02 0.395E+02 -.984E+02 0.158E+02 -.828E+01 0.194E+02 0.415E-02 0.285E-02 0.608E-02
0.583E+02 0.351E+02 -.748E+02 -.725E+02 -.450E+02 0.881E+02 0.135E+02 0.104E+02 -.138E+02 0.850E-02 0.405E-02 0.851E-02
-.747E+02 0.336E+02 0.776E+02 0.872E+02 -.442E+02 -.916E+02 -.134E+02 0.108E+02 0.134E+02 0.810E-02 0.336E-02 0.646E-02
-.555E+02 -.346E+02 -.478E+02 0.652E+02 0.438E+02 0.636E+02 -.966E+01 -.978E+01 -.153E+02 0.240E-02 0.248E-02 -.168E-02
-.205E+02 0.487E+02 0.759E+02 0.292E+02 -.630E+02 -.965E+02 -.887E+01 0.155E+02 0.201E+02 -.294E-02 0.584E-02 -.782E-02
0.377E+02 -.235E+02 0.561E+02 -.497E+02 0.285E+02 -.661E+02 0.121E+02 -.470E+01 0.100E+02 0.363E-02 0.664E-02 0.189E-02
-.336E+02 -.847E+01 -.473E+02 0.450E+02 -.340E+01 0.573E+02 -.119E+02 0.115E+02 -.104E+02 -.231E-02 0.111E-01 -.640E-02
0.527E+02 -.548E+02 0.664E+02 -.690E+02 0.642E+02 -.844E+02 0.168E+02 -.928E+01 0.176E+02 -.129E-03 0.853E-02 -.643E-02
0.643E+02 0.266E+02 -.817E+02 -.782E+02 -.375E+02 0.963E+02 0.137E+02 0.114E+02 -.149E+02 -.457E-03 0.853E-02 -.567E-02
-.450E+02 0.558E+02 0.473E+02 0.582E+02 -.702E+02 -.564E+02 -.128E+02 0.148E+02 0.952E+01 -.884E-02 -.655E-03 -.494E-02
0.129E+02 -.759E+02 -.751E+02 -.168E+02 0.910E+02 0.936E+02 0.402E+01 -.151E+02 -.186E+02 0.697E-03 0.260E-02 0.293E-02
0.271E+02 0.295E+02 0.576E+02 -.358E+02 -.421E+02 -.688E+02 0.897E+01 0.128E+02 0.112E+02 -.478E-02 0.636E-03 0.471E-02
-.441E+02 -.544E+02 0.817E+02 0.564E+02 0.665E+02 -.932E+02 -.125E+02 -.117E+02 0.117E+02 -.230E-02 0.876E-03 -.245E-02
-.154E+02 0.587E+02 -.678E+02 0.208E+02 -.726E+02 0.819E+02 -.581E+01 0.133E+02 -.143E+02 -.877E-02 0.929E-03 0.447E-02
0.355E+02 -.471E+01 0.824E+02 -.471E+02 0.342E+01 -.971E+02 0.115E+02 0.145E+01 0.149E+02 -.621E-02 0.899E-03 -.200E-03
0.393E+02 -.223E+02 -.626E+02 -.516E+02 0.280E+02 0.793E+02 0.125E+02 -.566E+01 -.167E+02 -.302E-02 0.192E-02 0.417E-02
-.516E+02 -.717E+01 -.880E+02 0.675E+02 0.524E+01 0.106E+03 -.159E+02 0.197E+01 -.181E+02 -.614E-02 0.309E-02 0.357E-02
-.316E+02 -.118E+02 0.659E+02 0.461E+02 0.106E+02 -.811E+02 -.145E+02 0.118E+01 0.154E+02 -.279E-02 0.264E-02 0.464E-02
0.160E+02 -.632E+02 -.764E+02 -.201E+02 0.771E+02 0.908E+02 0.420E+01 -.142E+02 -.144E+02 -.321E-02 0.445E-02 -.168E-02
-.193E+02 -.425E+02 0.524E+02 0.280E+02 0.554E+02 -.633E+02 -.907E+01 -.132E+02 0.108E+02 -.482E-02 -.126E-02 0.405E-03
-.152E+02 0.986E+02 -.786E+02 0.204E+02 -.112E+03 0.918E+02 -.556E+01 0.137E+02 -.130E+02 -.101E-02 -.238E-03 -.395E-02
0.306E+02 0.652E+02 0.440E+02 -.411E+02 -.722E+02 -.564E+02 0.108E+02 0.700E+01 0.123E+02 -.349E-02 -.118E-02 0.374E-04
0.296E+02 -.166E+02 -.746E+02 -.383E+02 0.277E+02 0.888E+02 0.847E+01 -.109E+02 -.143E+02 -.119E-02 -.173E-02 -.188E-02
-.522E+02 0.221E+01 -.301E+02 0.662E+02 -.979E+01 0.459E+02 -.141E+02 0.738E+01 -.161E+02 -.691E-03 0.323E-02 -.268E-02
-.310E+01 -.588E+02 0.917E+02 0.114E+02 0.645E+02 -.103E+03 -.834E+01 -.578E+01 0.118E+02 -.711E-03 0.531E-02 -.633E-02
0.197E+02 -.723E+01 -.318E+02 -.271E+02 0.173E+02 0.395E+02 0.768E+01 -.103E+02 -.766E+01 -.658E-04 0.261E-02 0.241E-02
-.171E+02 0.289E+02 0.961E+02 0.235E+02 -.377E+02 -.114E+03 -.651E+01 0.926E+01 0.176E+02 -.957E-02 -.777E-03 0.439E-03
0.743E+01 -.391E+02 0.536E+02 -.110E+02 0.517E+02 -.711E+02 0.370E+01 -.133E+02 0.169E+02 0.185E-02 -.557E-02 0.807E-02
0.419E+02 0.479E+02 -.473E+02 -.479E+02 -.594E+02 0.634E+02 0.606E+01 0.120E+02 -.156E+02 -.758E-02 -.233E-02 -.301E-02
0.620E+02 -.367E+02 0.691E+02 -.743E+02 0.493E+02 -.809E+02 0.129E+02 -.128E+02 0.114E+02 -.695E-02 -.237E-02 -.556E-03
-.342E+02 -.875E+00 -.779E+02 0.485E+02 0.635E+01 0.918E+02 -.137E+02 -.575E+01 -.142E+02 -.841E-02 -.410E-02 0.110E-02
-.228E+02 0.436E+02 0.649E+02 0.385E+02 -.507E+02 -.825E+02 -.155E+02 0.723E+01 0.176E+02 -.415E-02 -.163E-02 -.686E-03
0.499E+02 -.109E+02 -.435E+02 -.589E+02 0.241E+02 0.533E+02 0.923E+01 -.129E+02 -.104E+02 -.228E-02 -.724E-02 -.110E-02
-.262E+02 0.485E+02 0.619E+02 0.312E+02 -.600E+02 -.776E+02 -.516E+01 0.121E+02 0.157E+02 0.106E-02 -.822E-02 0.724E-03
0.133E+02 -.377E+02 0.720E+02 -.166E+02 0.501E+02 -.879E+02 0.343E+01 -.124E+02 0.160E+02 -.260E-02 -.527E-02 -.455E-02
0.184E+02 0.411E+02 -.786E+02 -.265E+02 -.525E+02 0.951E+02 0.821E+01 0.115E+02 -.166E+02 0.441E-02 -.444E-02 0.884E-03
0.360E+02 -.371E+02 0.533E+02 -.484E+02 0.476E+02 -.655E+02 0.128E+02 -.105E+02 0.120E+02 0.793E-03 -.422E-02 0.851E-03
0.415E+02 0.546E+02 -.555E+02 -.547E+02 -.663E+02 0.678E+02 0.134E+02 0.118E+02 -.123E+02 -.897E-04 -.685E-02 -.301E-02
-.572E+02 -.627E+01 -.885E+02 0.723E+02 0.146E+02 0.103E+03 -.148E+02 -.881E+01 -.153E+02 -.176E-02 -.321E-02 -.428E-03
-.468E+02 0.470E+02 0.712E+02 0.628E+02 -.509E+02 -.903E+02 -.160E+02 0.395E+01 0.193E+02 -.192E-02 -.598E-02 -.232E-02
-.354E+02 -.156E+02 -.101E+03 0.422E+02 0.274E+02 0.121E+03 -.683E+01 -.118E+02 -.194E+02 0.149E-02 -.652E-02 0.908E-02
-.443E+01 0.470E+02 0.762E+02 0.741E+01 -.593E+02 -.936E+02 -.314E+01 0.127E+02 0.173E+02 -.553E-02 0.343E-03 0.610E-03
0.541E+01 -.332E+02 0.722E+02 -.792E+01 0.451E+02 -.867E+02 0.269E+01 -.122E+02 0.144E+02 0.362E-02 0.354E-02 0.451E-02
-.153E+02 0.283E+02 -.646E+02 0.184E+02 -.413E+02 0.779E+02 -.330E+01 0.129E+02 -.136E+02 -.492E-02 0.340E-02 0.298E-02
0.447E+02 -.349E+02 0.669E+02 -.615E+02 0.437E+02 -.842E+02 0.166E+02 -.888E+01 0.176E+02 0.107E-02 -.529E-04 -.915E-03
0.388E+02 0.286E+02 -.800E+02 -.518E+02 -.360E+02 0.947E+02 0.132E+02 0.750E+01 -.147E+02 -.228E-03 0.911E-03 0.615E-02
-.416E+02 -.434E+02 -.674E+02 0.562E+02 0.548E+02 0.818E+02 -.148E+02 -.117E+02 -.143E+02 -.596E-02 0.178E-02 -.148E-02
-.137E+02 0.478E+02 0.655E+02 0.258E+02 -.587E+02 -.773E+02 -.119E+02 0.110E+02 0.117E+02 -.279E-02 -.771E-03 -.203E-02
-.110E+02 -.391E+02 -.701E+02 0.148E+02 0.514E+02 0.880E+02 -.381E+01 -.126E+02 -.178E+02 -.334E-02 0.255E-03 -.620E-02
-.227E+02 0.300E+02 0.784E+02 0.239E+02 -.441E+02 -.968E+02 -.127E+01 0.150E+02 0.181E+02 0.279E-02 0.158E-02 -.137E-03
0.991E+01 -.434E+02 0.719E+02 -.117E+02 0.535E+02 -.871E+02 0.192E+01 -.109E+02 0.149E+02 -.313E-02 0.677E-02 -.262E-02
-.486E+02 0.177E+00 -.466E+02 0.587E+02 -.132E+02 0.594E+02 -.103E+02 0.128E+02 -.128E+02 0.140E-02 0.558E-02 -.183E-02
0.338E+02 -.439E+02 0.533E+02 -.485E+02 0.494E+02 -.702E+02 0.152E+02 -.548E+01 0.170E+02 0.490E-03 0.666E-02 -.133E-02
0.287E+02 -.597E+01 -.746E+02 -.392E+02 0.239E+01 0.894E+02 0.110E+02 0.359E+01 -.146E+02 -.127E-02 0.806E-02 -.565E-02
-.439E+02 -.459E+02 -.596E+02 0.576E+02 0.582E+02 0.715E+02 -.141E+02 -.122E+02 -.116E+02 0.586E-02 -.282E-03 0.236E-02
-.153E+02 0.456E+02 0.487E+02 0.286E+02 -.559E+02 -.599E+02 -.129E+02 0.104E+02 0.116E+02 0.156E-02 -.163E-02 0.163E-02
-.915E+01 -.645E+02 -.685E+02 0.594E+01 0.771E+02 0.851E+02 0.350E+01 -.126E+02 -.167E+02 -.235E-02 -.199E-02 -.301E-02
-.575E+02 0.290E+02 0.399E+02 0.640E+02 -.395E+02 -.517E+02 -.648E+01 0.106E+02 0.118E+02 0.383E-02 -.186E-02 0.508E-02
-.325E+02 -.510E+02 0.933E+02 0.403E+02 0.644E+02 -.109E+03 -.810E+01 -.141E+02 0.160E+02 -.276E-02 -.270E-02 -.858E-02
0.145E+00 0.589E+02 -.712E+02 -.599E+01 -.707E+02 0.855E+02 0.583E+01 0.116E+02 -.144E+02 0.351E-02 -.308E-02 0.621E-02
0.367E+02 -.337E+02 0.629E+02 -.509E+02 0.414E+02 -.732E+02 0.139E+02 -.779E+01 0.105E+02 0.510E-02 -.187E-02 -.277E-02
0.380E+02 0.366E+02 -.553E+02 -.532E+02 -.461E+02 0.686E+02 0.146E+02 0.993E+01 -.139E+02 -.481E-03 -.173E-02 0.651E-03
-.910E+02 -.426E+02 -.740E+02 0.107E+03 0.505E+02 0.874E+02 -.158E+02 -.796E+01 -.133E+02 0.201E-02 0.104E-03 0.838E-02
-.515E+02 -.196E+02 0.637E+02 0.641E+02 0.211E+02 -.772E+02 -.122E+02 -.137E+01 0.138E+02 -.588E-02 0.101E-03 0.465E-02
-.618E+01 -.593E+02 -.833E+02 0.480E+01 0.712E+02 0.964E+02 0.147E+01 -.119E+02 -.131E+02 -.691E-03 0.346E-02 0.335E-02
-.380E+02 -.251E+02 0.370E+02 0.453E+02 0.374E+02 -.466E+02 -.751E+01 -.123E+02 0.980E+01 -.152E-02 -.370E-02 0.554E-02
-.192E+02 0.106E+03 -.758E+02 0.228E+02 -.120E+03 0.912E+02 -.372E+01 0.140E+02 -.150E+02 0.120E-02 -.212E-02 -.755E-02
0.349E+02 0.310E+02 0.515E+02 -.475E+02 -.278E+02 -.621E+02 0.122E+02 -.357E+01 0.108E+02 0.539E-02 -.229E-02 0.127E-02
0.155E+02 -.451E+01 -.784E+02 -.265E+02 0.162E+02 0.954E+02 0.112E+02 -.118E+02 -.173E+02 0.249E-02 -.560E-03 0.119E-02
-.560E+02 -.665E+01 -.447E+02 0.707E+02 0.193E+01 0.615E+02 -.147E+02 0.447E+01 -.170E+02 -.195E-02 0.813E-03 -.804E-02
-.262E+02 -.440E+02 0.972E+02 0.356E+02 0.480E+02 -.110E+03 -.914E+01 -.407E+01 0.126E+02 0.129E-02 0.138E-02 -.515E-02
-.935E+01 -.303E+02 -.537E+02 0.104E+02 0.429E+02 0.679E+02 -.886E+00 -.125E+02 -.144E+02 -.396E-02 0.266E-03 -.655E-02
-.358E+02 0.453E+02 0.795E+02 0.409E+02 -.563E+02 -.940E+02 -.530E+01 0.117E+02 0.140E+02 0.339E-02 -.292E-02 0.321E-02
0.201E+02 -.353E+02 0.722E+02 -.264E+02 0.468E+02 -.884E+02 0.633E+01 -.116E+02 0.163E+02 -.241E-02 0.504E-04 -.453E-02
0.948E+01 0.461E+02 -.564E+02 -.173E+02 -.583E+02 0.726E+02 0.800E+01 0.120E+02 -.164E+02 0.289E-02 0.259E-02 0.334E-02
0.357E+02 -.319E+02 0.624E+02 -.483E+02 0.426E+02 -.722E+02 0.125E+02 -.111E+02 0.996E+01 0.189E-02 -.177E-02 -.440E-02
0.312E+02 0.432E+02 -.433E+02 -.433E+02 -.533E+02 0.556E+02 0.124E+02 0.101E+02 -.118E+02 -.743E-02 0.105E-02 -.444E-02
-.614E+02 0.321E+01 -.780E+02 0.761E+02 0.248E+01 0.932E+02 -.146E+02 -.586E+01 -.154E+02 0.181E-02 -.463E-02 0.887E-02
-.595E+02 0.395E+02 0.730E+02 0.764E+02 -.451E+02 -.905E+02 -.167E+02 0.566E+01 0.178E+02 -.953E-02 -.289E-02 0.234E-02
0.329E+02 -.843E+01 -.579E+02 -.437E+02 0.222E+02 0.704E+02 0.112E+02 -.141E+02 -.129E+02 -.100E-02 -.613E-02 0.569E-02
-.245E+02 0.434E+02 0.561E+02 0.303E+02 -.543E+02 -.705E+02 -.618E+01 0.114E+02 0.142E+02 0.592E-03 -.611E-02 -.110E-02
0.134E+02 -.382E+02 0.764E+02 -.193E+02 0.513E+02 -.951E+02 0.620E+01 -.132E+02 0.186E+02 -.136E-02 -.436E-02 0.416E-02
0.438E+02 0.177E+02 -.942E+02 -.541E+02 -.272E+02 0.110E+03 0.103E+02 0.925E+01 -.160E+02 -.364E-03 0.266E-03 0.371E-03
0.356E+02 -.403E+02 0.456E+02 -.496E+02 0.527E+02 -.582E+02 0.139E+02 -.126E+02 0.131E+02 0.293E-02 -.332E-02 0.265E-02
0.277E+02 0.487E+02 -.766E+02 -.406E+02 -.609E+02 0.883E+02 0.130E+02 0.122E+02 -.115E+02 0.169E-02 -.404E-02 0.485E-02
-.441E+02 -.251E+02 -.726E+02 0.576E+02 0.364E+02 0.860E+02 -.141E+02 -.118E+02 -.134E+02 -.682E-03 -.192E-02 -.809E-02
-.474E+02 0.413E+02 0.494E+02 0.625E+02 -.477E+02 -.632E+02 -.149E+02 0.653E+01 0.142E+02 -.340E-02 -.211E-02 -.761E-02
-.496E+02 -.328E+02 -.428E+02 0.568E+02 0.441E+02 0.581E+02 -.740E+01 -.122E+02 -.148E+02 -.371E-02 0.152E-02 -.480E-02
-.297E+02 0.331E+02 0.735E+02 0.331E+02 -.438E+02 -.890E+02 -.336E+01 0.109E+02 0.156E+02 -.428E-03 0.281E-02 0.173E-02
0.981E+01 -.221E+02 0.864E+02 -.176E+02 0.311E+02 -.104E+03 0.770E+01 -.914E+01 0.174E+02 -.310E-03 0.499E-03 -.149E-02
0.283E+02 0.187E+01 -.727E+02 -.398E+02 -.972E+01 0.887E+02 0.114E+02 0.771E+01 -.164E+02 0.115E-02 0.507E-02 0.548E-02
0.338E+02 -.436E+02 0.564E+02 -.460E+02 0.542E+02 -.702E+02 0.127E+02 -.107E+02 0.138E+02 -.954E-03 0.170E-02 -.140E-02
0.219E+02 0.308E+02 -.535E+02 -.346E+02 -.404E+02 0.649E+02 0.129E+02 0.969E+01 -.116E+02 -.403E-02 0.150E-02 -.181E-02
-.571E+02 -.350E+02 -.726E+02 0.713E+02 0.423E+02 0.884E+02 -.145E+02 -.729E+01 -.156E+02 0.209E-02 0.326E-02 0.561E-02
-.413E+02 0.290E+02 0.681E+02 0.546E+02 -.382E+02 -.815E+02 -.133E+02 0.953E+01 0.136E+02 -.635E-02 0.282E-02 0.198E-03
-.157E+02 -.508E+02 -.896E+02 0.193E+02 0.633E+02 0.107E+03 -.371E+01 -.128E+02 -.174E+02 0.155E-03 0.116E-02 0.385E-02
-.255E+02 0.484E+02 0.567E+02 0.336E+02 -.618E+02 -.739E+02 -.827E+01 0.140E+02 0.172E+02 -.139E-02 -.723E-03 0.364E-03
0.212E+00 -.612E+02 0.684E+02 -.144E+01 0.736E+02 -.869E+02 0.129E+01 -.128E+02 0.184E+02 -.114E-02 0.695E-02 0.367E-02
-.176E+02 -.494E+01 -.524E+02 0.234E+02 -.611E+01 0.657E+02 -.606E+01 0.113E+02 -.131E+02 -.227E-02 0.129E-02 -.429E-02
0.492E+02 -.960E+02 0.565E+02 -.640E+02 0.111E+03 -.725E+02 0.144E+02 -.145E+02 0.168E+02 0.469E-02 0.508E-02 -.264E-02
0.419E+02 0.887E+01 -.708E+02 -.547E+02 -.162E+02 0.812E+02 0.123E+02 0.766E+01 -.107E+02 0.497E-02 0.481E-02 0.283E-02
-.814E+02 0.516E+02 0.501E+02 0.944E+02 -.643E+02 -.598E+02 -.131E+02 0.130E+02 0.967E+01 0.439E-02 0.339E-03 0.104E-02
0.120E+02 -.156E+02 0.243E+02 -.139E+02 0.177E+02 -.239E+02 0.170E+01 -.297E+01 -.321E+00 0.400E-02 0.234E-02 0.493E-02
0.677E+01 -.232E+02 0.180E+02 -.462E+01 0.255E+02 -.177E+02 -.314E+01 -.220E+01 -.877E-01 0.119E-03 0.366E-02 -.411E-02
0.205E+02 0.146E+02 -.211E+02 -.226E+02 -.172E+02 0.207E+02 0.200E+01 0.324E+01 0.277E+00 0.250E-02 -.282E-02 0.677E-03
0.672E+01 0.446E+01 -.243E+02 -.854E+01 -.784E+01 0.244E+02 0.978E+00 0.492E+01 -.180E+01 0.230E-02 0.122E-02 0.117E-02
0.144E+02 0.462E+01 -.271E+02 -.153E+02 -.830E+01 0.274E+02 0.231E+00 0.443E+01 -.150E+01 -.633E-03 0.192E-02 -.421E-03
-.590E+00 -.147E+02 0.220E+02 0.318E+01 0.167E+02 -.214E+02 -.392E+01 -.189E+01 0.548E+00 -.114E-03 0.334E-02 -.360E-02
-.655E+01 -.291E+01 -.224E+02 0.844E+01 0.626E+01 0.227E+02 -.111E+01 -.422E+01 -.138E+01 -.248E-02 -.138E-02 0.186E-02
-.525E+01 -.145E+02 0.218E+02 0.752E+01 0.172E+02 -.211E+02 -.256E+01 -.305E+01 -.907E+00 0.160E-02 0.201E-02 -.237E-02
0.642E+01 0.476E+01 -.230E+02 -.852E+01 -.809E+01 0.231E+02 -.475E-02 0.507E+01 -.188E+01 -.528E-03 -.185E-02 -.102E-02
0.238E+01 0.300E+02 -.139E+01 -.271E+01 -.332E+02 0.281E+01 -.272E+00 0.430E+01 -.199E+01 0.939E-03 0.651E-03 0.111E-02
0.398E+02 -.437E+01 -.256E+01 -.430E+02 0.462E+01 0.370E+01 0.434E+01 0.386E+00 -.178E+01 0.402E-03 0.992E-03 -.145E-02
0.530E+01 -.364E+02 0.281E+01 -.560E+01 0.400E+02 -.405E+01 -.213E+00 -.450E+01 0.176E+01 0.796E-03 -.473E-03 0.128E-04
0.119E+02 -.319E+02 0.624E+01 -.125E+02 0.340E+02 -.698E+01 0.447E+00 -.365E+01 0.201E+01 0.679E-03 0.665E-03 0.657E-03
0.206E+02 -.325E+02 0.123E+02 -.216E+02 0.355E+02 -.139E+02 0.878E+00 -.383E+01 0.253E+01 -.467E-04 0.142E-02 -.121E-02
0.354E+02 -.619E+01 -.226E+01 -.380E+02 0.650E+01 0.326E+01 0.396E+01 0.219E+00 -.195E+01 -.497E-03 0.791E-03 -.818E-03
-.111E+02 0.349E+02 0.100E+02 0.117E+02 -.379E+02 -.113E+02 -.442E+00 0.397E+01 0.228E+01 -.607E-03 0.139E-03 0.576E-03
0.395E+02 0.182E+01 0.112E+01 -.434E+02 -.208E+01 0.871E-01 0.465E+01 0.898E+00 -.145E+01 0.132E-03 0.398E-03 -.554E-03
0.151E+02 -.301E+02 0.920E+01 -.155E+02 0.318E+02 -.995E+01 0.628E+00 -.351E+01 0.200E+01 -.201E-03 0.375E-03 -.613E-03
-.129E+02 0.219E+01 0.324E+02 0.156E+02 -.264E+01 -.362E+02 -.338E+01 0.927E+00 0.380E+01 0.113E-02 0.584E-03 0.130E-02
0.788E+01 0.121E+02 0.309E+02 -.824E+01 -.150E+02 -.349E+02 0.683E+00 0.351E+01 0.390E+01 0.202E-04 0.125E-02 -.685E-03
-.107E+02 -.113E+01 -.339E+02 0.137E+02 0.148E+01 0.380E+02 -.343E+01 -.706E+00 -.399E+01 0.147E-03 -.950E-03 -.310E-03
-.176E+02 -.151E+02 -.310E+02 0.215E+02 0.170E+02 0.355E+02 -.389E+01 -.205E+01 -.364E+01 0.774E-04 0.575E-03 -.265E-03
-.165E+02 -.169E+02 -.296E+02 0.205E+02 0.193E+02 0.335E+02 -.394E+01 -.237E+01 -.330E+01 0.270E-03 0.602E-03 0.347E-03
0.845E+01 0.139E+02 0.327E+02 -.932E+01 -.172E+02 -.372E+02 0.116E+01 0.355E+01 0.398E+01 -.276E-03 0.886E-03 -.911E-03
0.174E+02 0.113E+02 -.303E+02 -.214E+02 -.130E+02 0.346E+02 0.397E+01 0.183E+01 -.361E+01 -.121E-03 -.247E-03 0.207E-03
-.480E+00 0.121E+02 0.370E+02 0.802E+00 -.146E+02 -.409E+02 -.956E-02 0.310E+01 0.411E+01 0.485E-03 0.500E-03 -.384E-03
-.175E+02 -.150E+02 -.308E+02 0.222E+02 0.176E+02 0.358E+02 -.415E+01 -.228E+01 -.380E+01 -.108E-02 -.387E-03 -.963E-03
-----------------------------------------------------------------------------------------------
0.450E+00 0.211E+02 -.271E+02 -.352E-12 0.149E-12 0.213E-12 -.487E+00 -.211E+02 0.271E+02 -.361E-03 -.761E-02 0.152E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51251 1.35350 0.21182 -0.783271 0.020834 -0.228109
4.12442 0.96569 5.50044 -0.060866 0.585737 -0.003022
1.05621 4.00903 1.85949 0.735658 -1.003136 -0.005506
3.50426 3.40442 3.61416 0.637033 0.261807 0.198997
1.74971 1.36076 7.46225 -0.505597 -0.219022 0.694713
3.96646 0.78378 13.08884 -0.002767 -0.298737 0.501952
0.93084 3.95676 9.23830 0.453107 -0.602740 -0.068320
3.35621 3.36343 11.08760 0.277254 0.526212 -0.281328
1.70340 6.46147 -0.04122 0.034642 -0.497256 -0.543877
4.11056 5.93996 5.34182 -0.431210 0.098515 -0.298428
0.93457 8.83361 1.80944 0.070378 -0.669220 0.313360
3.42641 8.33458 3.48408 -0.188486 0.080413 -0.363492
1.46603 6.40623 7.33144 0.232608 0.007264 0.163875
4.13083 5.92592 12.73413 -1.039838 0.339046 0.125440
0.83598 8.77509 9.12544 0.330075 -0.270491 -0.266826
3.33782 8.29655 10.90538 0.394733 -0.362657 -0.312618
1.43926 11.28872 0.02809 -0.644792 0.502777 -0.747805
4.06170 10.78700 5.37374 -0.110797 -0.216647 0.060702
0.72694 13.66076 1.98629 0.503862 0.102141 0.088986
3.34369 13.18703 3.60444 0.956988 0.726239 0.905858
1.47794 11.22939 7.36985 0.095698 0.806557 0.476442
4.00636 10.71560 12.73713 -0.140900 -0.054575 0.382053
1.04235 13.67628 9.34118 1.104303 -0.310222 -0.799652
3.58753 13.10492 10.99902 0.077065 -0.250603 1.587206
6.49008 1.44007 0.20751 -0.392866 -0.589472 -0.391995
8.94267 0.97105 5.56786 -0.550321 0.653171 0.001870
5.98143 4.06049 1.80354 -0.215568 -0.377341 -0.524850
8.35546 3.45983 3.70201 0.896327 0.152862 0.193774
6.55849 1.53496 7.39565 -0.796522 -0.213505 0.015908
8.83398 0.77708 13.02048 -0.002186 0.352599 0.318105
5.85870 4.02849 9.20615 0.442779 -0.475154 0.042312
8.22477 3.45506 11.12659 0.568357 0.394934 -0.408745
6.50341 6.51979 14.50886 -0.668518 0.100434 0.544386
8.98863 5.91061 5.49249 -0.592094 0.224982 0.714975
5.82833 8.91301 1.63497 -0.219773 -0.451142 0.673656
8.34536 8.33778 3.71266 -0.316886 -0.350827 -0.498913
6.43162 6.42570 7.22239 -0.331774 -0.408831 0.416395
9.07288 5.89570 12.89473 -0.828428 0.368257 -0.212360
5.85664 8.83901 9.11967 -0.376632 -0.367313 0.083472
8.25407 8.27553 11.00391 0.511905 -0.041574 0.564764
6.39962 11.36813 -0.06058 -0.105222 -0.046552 -0.664047
8.86051 10.79527 5.51847 0.137106 0.013192 0.216921
5.71910 13.76099 1.89266 0.732564 -0.445734 -0.020536
8.20156 13.23646 3.72061 -0.142058 0.239607 0.235280
6.45065 11.29792 7.34152 -0.193162 0.399867 -0.131107
8.78914 10.73239 12.81474 0.221544 -0.130095 0.256325
5.85375 13.80308 9.18561 1.115244 -0.229644 -0.276304
8.41316 13.16973 10.97197 -0.535287 -0.277026 0.490903
11.34915 1.42758 0.14669 -1.348005 0.148190 0.053297
13.81000 0.78137 5.58250 0.363819 0.635595 -0.509020
10.91764 3.93149 1.91659 0.352141 -0.798344 -0.055207
13.33000 3.35418 3.75118 0.982452 0.301608 0.335972
11.45469 1.63372 7.39070 -0.874720 -0.744501 -0.030537
13.73058 0.86866 13.02870 0.068867 -0.174641 -0.180507
10.72611 4.09625 9.27955 -0.124220 -0.131058 0.011364
13.10507 3.61897 11.14614 0.501613 -0.114785 -0.711508
11.47966 6.44080 0.06981 -0.282596 -0.410093 -0.284572
13.75131 5.82745 5.61507 -0.294900 0.036594 0.211468
10.79553 8.87806 1.87254 -0.325414 0.374641 -0.256876
13.21669 8.27936 3.73129 0.373772 0.087035 -0.267915
11.27126 6.50664 7.36672 -0.202445 -0.768641 0.086892
13.94519 5.97951 12.93961 -0.858352 0.439126 -0.266796
10.69886 8.89116 9.16876 -0.042054 0.034986 0.310116
13.14465 8.32590 10.98590 0.632245 0.180533 0.352097
11.20223 11.32890 -0.00227 0.132950 -0.130214 -0.362093
13.74604 10.71027 5.54735 0.225687 0.482851 0.174655
10.50895 13.69661 1.85563 0.900725 0.272295 -0.030306
12.96265 13.16412 3.74970 -0.197679 0.036058 0.485039
11.33950 11.30411 7.35627 -0.464307 -0.111024 -0.394148
13.80703 10.77116 12.77086 0.035281 0.281325 -0.360173
10.79119 13.77729 9.10779 0.707475 -0.044809 0.408359
13.30921 13.22522 10.97033 0.579298 -0.555510 0.311409
1.06264 0.46389 1.51394 0.194833 -0.053183 -0.106407
3.76004 1.89426 4.19088 0.186390 0.225117 0.131237
1.37297 2.93155 0.63207 -0.246995 -0.051846 0.214961
3.81556 4.40905 4.87025 -0.047070 -0.121237 0.029919
4.43459 3.75043 2.28683 0.394877 0.003366 0.111387
1.96218 3.55728 3.15710 0.009305 0.245559 -0.256506
3.27959 1.39291 6.85607 0.042997 -0.093940 -0.114886
1.61630 0.39422 8.82465 0.232754 -0.197646 -0.010729
1.31291 2.83561 8.05963 -0.303835 0.162924 0.015513
3.83210 4.37903 12.30617 -0.095423 -0.255417 0.162612
4.40849 3.55620 9.80053 -0.313845 -0.087884 0.072970
1.86301 3.74940 10.55995 0.196657 0.145892 -0.099986
3.01930 0.94095 -0.25734 0.166672 -0.304674 -0.510829
0.52987 1.07805 13.61314 0.106825 0.111067 -0.016906
1.52529 5.45663 1.25897 -0.231702 -0.178997 -0.206450
3.86154 6.82533 3.95529 0.191805 0.328902 0.000709
1.16129 7.90239 0.47838 0.056435 0.076205 0.154136
3.59301 9.30171 4.80883 0.410216 0.305983 0.148940
4.25023 8.90952 2.16708 -0.161077 -0.198482 0.118210
1.85302 8.25091 3.02799 0.695158 0.399608 0.189310
0.56517 5.79838 6.12317 -0.028457 0.030351 -0.357271
1.30616 5.41603 8.63544 0.027822 -0.027364 -0.296669
3.77776 6.78813 11.39165 -0.056731 0.516689 -0.074087
0.81184 7.82905 7.79263 -0.031041 0.256241 0.478914
3.47151 9.24093 12.23628 0.232141 0.248577 0.195978
4.29068 8.80165 9.64414 0.337822 -0.168770 0.162497
1.81341 8.21844 10.31626 0.330643 0.174035 0.183725
3.24169 6.47531 14.05235 -0.500777 -0.547214 -0.004944
0.75626 6.01885 13.41141 0.498910 0.073282 0.446412
1.34073 10.32240 1.31988 -0.001168 -0.401115 0.554777
3.89703 11.72150 4.02641 0.047164 -0.073342 -0.022208
0.82491 12.72459 0.65937 0.247352 -0.588579 -0.338434
3.78358 14.18506 4.91627 -0.392362 -0.282172 -0.423925
4.14195 13.66258 2.27809 0.190755 -0.023887 -0.154201
1.76679 13.17197 3.21493 -0.609522 0.436853 -0.378352
0.58171 10.71951 6.10246 -0.883117 0.241562 -0.646148
1.39335 10.21370 8.62250 -0.002904 -0.569294 0.388720
4.03041 11.55349 11.32830 -0.165906 1.111422 -0.496169
0.95570 12.63040 8.07582 0.156366 0.224512 0.050583
4.06581 13.98681 12.38636 -0.495810 -0.348326 -0.460285
4.31625 13.67429 9.68587 0.442050 0.180610 -0.326650
1.99074 13.12667 10.60480 -0.293818 0.515512 -0.202805
0.57110 10.63924 13.46863 0.370858 0.416713 0.339607
6.01162 0.58216 1.50906 0.125541 -0.017609 -0.101612
8.42447 1.93824 4.32089 0.200363 0.212710 -0.029804
6.53935 2.98172 0.68271 -0.308497 0.506610 0.205058
8.79348 4.39822 4.97243 -0.418738 -0.494588 -0.163038
9.37628 3.67583 2.41173 -0.108466 0.160588 0.211606
6.87912 3.90420 3.16221 0.194762 0.007624 -0.005276
8.08430 1.21245 6.95636 -0.010801 0.037983 -0.301950
5.66729 1.20346 6.02268 -0.057281 -0.057056 0.229851
6.10223 0.60186 8.67477 0.114014 -0.268519 -0.101188
6.42250 3.05151 7.99279 -0.313593 -0.287456 -0.064340
8.78144 4.36844 12.38946 -0.291728 -0.107554 0.149044
9.26761 3.59958 9.83878 0.330922 -0.040288 -0.158524
6.82627 4.03002 10.52204 -0.241864 0.214876 -0.144460
7.94388 0.91699 -0.30510 -0.061812 -0.190849 -0.325526
5.43913 1.25417 13.65848 -0.075329 -0.140740 -0.019515
6.07199 5.51819 1.04339 0.279248 -0.229127 0.054069
8.84020 6.85714 4.20689 -0.094035 0.466374 -0.411392
6.06657 8.03815 0.26814 0.155766 -0.758258 -0.511333
8.45118 9.29602 5.02419 0.041734 0.418291 0.457673
9.26696 8.91864 2.48534 0.563374 -0.221785 -0.356568
7.99343 6.31077 6.77842 0.502315 -0.285745 -0.252590
5.67071 6.02153 5.82830 0.183094 0.181637 0.020706
5.89716 5.49523 8.49751 0.220756 0.343094 -0.533961
8.78577 6.80627 11.54608 -0.212126 0.554920 -0.056148
6.05399 7.93186 7.75878 0.197131 -0.014939 0.038197
8.31772 9.23788 12.34034 0.123480 0.075948 -0.075703
9.18083 8.84112 9.77950 0.368442 -0.033878 -0.204477
6.74531 8.26282 10.37174 0.156565 0.051148 0.009147
8.08508 6.42369 14.14204 0.288139 -0.494376 -0.411407
5.68951 6.11690 13.14862 0.045022 -0.040443 0.258539
6.27854 10.42978 1.26130 -0.064778 -0.111458 0.130226
8.60630 11.72534 4.20065 -0.163552 0.470269 -0.081929
5.98228 12.86102 0.52558 0.191843 -0.293635 -0.084928
8.65808 14.18820 5.00326 -0.156236 -0.072284 -0.316968
8.98406 13.67803 2.36665 -0.213429 -0.112597 0.292266
6.62286 13.31073 3.21301 0.124350 0.119559 0.024785
7.98705 11.32399 6.80263 -0.151734 -0.244139 0.028364
5.57651 10.76073 6.03932 0.274620 0.121108 -0.050675
6.25037 10.36314 8.66650 -0.057259 -0.377901 0.029596
8.64886 11.60057 11.43183 -0.015085 0.899447 -0.360038
6.07453 12.82417 7.88566 0.087499 -0.683902 -0.321882
8.87175 14.00280 12.32851 -0.210574 -0.181594 -0.089923
9.25303 13.60914 9.64386 0.582307 0.004836 0.151682
6.83701 13.41499 10.46115 0.499806 0.026112 0.160179
7.90286 11.35987 14.03389 -0.451398 0.121762 0.282585
5.50580 10.76101 13.40240 0.355379 0.047155 0.447105
10.86591 0.51098 1.41916 0.291455 -0.047896 -0.113591
13.73753 1.86184 4.30420 0.041773 0.142632 0.025699
11.31707 3.00477 0.61663 -0.292597 -0.661068 -0.128667
13.39913 4.34211 5.06420 -0.019182 -0.199671 -0.118417
14.27407 3.90190 2.47297 -0.312617 -0.156614 0.276183
11.81930 3.40822 3.19493 -0.591515 0.391427 -0.568598
12.97886 1.41647 6.85522 -0.202229 -0.043824 0.126534
10.45903 1.32066 6.07803 0.384418 0.063178 0.227418
11.08329 0.58202 8.62309 0.091632 -0.036768 -0.045226
11.28086 3.11201 8.05964 -0.211754 0.054705 0.233981
13.60750 4.46770 12.44228 -0.099247 -0.105663 0.354860
14.13921 3.86138 9.83984 -0.290781 -0.345670 0.155995
11.64736 4.15350 10.63162 0.265235 -0.103698 -0.334522
12.84006 1.02899 -0.32734 0.029992 -0.251289 -0.079719
10.33323 1.20117 13.56570 0.252549 -0.058064 0.064633
11.22474 5.45082 1.38473 0.117276 0.067951 -0.320675
13.60248 6.79530 4.30973 -0.267040 0.726184 -0.545089
10.98611 7.90777 0.56629 0.005684 -0.091434 0.098316
13.30815 9.23875 5.05089 0.189642 -0.206473 -0.177583
14.16847 8.82004 2.48023 -0.104286 -0.406457 0.100865
11.71798 8.33638 3.09244 0.377713 -0.054384 0.407035
12.84039 6.31865 6.91950 0.042222 -0.181221 -0.121320
10.50474 6.06872 6.00316 0.208753 0.033566 0.359291
10.73091 5.60976 8.64786 0.372160 -0.296266 -0.357603
13.67940 6.88939 11.59223 -0.353025 0.468420 -0.179565
10.85193 8.01342 7.80742 0.302371 -0.038565 -0.166005
13.23051 9.33202 12.28195 0.065769 -0.248292 -0.203596
14.05887 8.86169 9.72335 -0.159345 -0.228538 0.546977
11.63574 8.30119 10.37463 0.184505 -0.013683 0.149521
13.03772 6.48719 14.23933 -0.483436 -0.509102 -0.018241
10.58822 5.99606 13.46905 0.169228 0.104211 0.497549
11.17916 10.37921 1.32730 -0.176411 -0.788357 0.427775
13.44800 11.68379 4.25998 0.044313 0.194365 0.027764
10.64070 12.78490 0.52402 -0.075731 -0.186118 -0.124577
13.07849 14.13760 5.06724 -0.209557 -0.136191 -0.409191
13.92992 13.65857 2.54510 0.490068 -0.048262 -0.074789
11.44845 13.17816 3.11872 0.163703 0.118863 -0.132151
12.87671 11.18387 6.84029 -0.235436 -0.016644 0.185093
10.40522 10.82080 6.07333 0.008305 0.312878 0.237695
11.10286 10.40902 8.70335 -0.194975 -0.241605 0.168237
13.77693 11.68811 11.36815 -0.164907 0.525532 -0.053794
11.02622 12.85028 7.79420 0.059004 -0.427589 -0.149916
13.62765 14.07458 12.35020 -0.236407 0.257264 0.201770
14.22769 13.83411 9.76543 -0.363394 0.114613 0.728357
11.79119 13.31575 10.37668 -0.525545 0.351993 -0.273122
10.29395 10.70114 13.48266 -0.058622 0.296941 -0.070346
0.83615 0.42067 6.13809 -0.203388 -0.789312 0.117357
3.09807 1.64877 11.73730 -0.995124 0.054219 0.139746
3.19544 6.75420 6.72516 -0.158217 0.678634 -0.133169
3.13958 11.61171 6.72497 -0.831730 1.546953 -1.747948
3.05614 11.66042 14.01724 -0.627499 0.749338 -1.212127
7.94110 1.72727 11.70128 -1.327368 0.116638 1.179679
6.67246 8.02166 3.00563 0.764932 -0.867708 -1.147529
12.89195 1.84080 11.66703 -0.290234 -0.428451 -0.219011
12.88476 11.64772 14.06262 -2.108288 1.739254 -1.865275
0.89060 14.11084 6.63622 -0.597030 1.085517 -0.563540
2.04081 1.57274 12.19668 1.077626 0.638087 -0.638139
3.22977 7.81088 6.28905 -0.517032 -0.880032 0.522767
2.97350 12.62586 6.12197 -0.099925 -1.580060 1.260771
2.80655 12.57607 13.37095 -0.118315 -0.859123 0.892908
6.89780 1.68945 12.24456 1.404772 0.534139 -0.954136
6.80957 7.03803 2.40956 0.193504 1.031521 0.999828
11.83076 1.64392 12.02203 0.672893 0.634983 -0.242377
12.66576 12.65277 13.44356 0.210772 -1.726188 1.244926
1.56431 0.25104 5.31172 -0.705434 0.485345 -0.010805
2.98354 0.90536 10.92426 0.328929 0.611277 -0.174917
3.91637 6.87407 7.55487 -0.448382 -0.350063 0.120395
3.87941 11.97229 7.42363 0.076499 -0.101668 0.822466
3.81545 12.09177 14.65982 0.012410 0.030426 0.626426
7.73667 1.01255 10.89724 0.281115 0.298204 -0.450866
5.90823 7.70370 3.70284 0.016720 0.095115 0.669961
12.91415 1.16515 10.77730 0.313055 0.604674 0.145908
13.61007 12.02397 0.01030 0.516563 0.288879 1.237858
-----------------------------------------------------------------------------------
total drift: -0.036724 -0.042474 0.087691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1767.6556830442 eV
energy without entropy= -1767.7879574742 energy(sigma->0) = -1767.69977452
d Force = 0.4472282E+00[-0.190E-01, 0.913E+00] d Energy = 0.4511045E+00-0.388E-02
d Force = 0.4307296E+02[ 0.425E+02, 0.436E+02] d Ewald = 0.4308329E+02-0.103E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1032720E+01 (-0.4966101E+02)
number of electron 1151.9999818 magnetization
augmentation part 78.8075950 magnetization
free energy = -0.176868840730E+04 energy without entropy= -0.176882449831E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.9888213E+00 (-0.1233488E+01)
number of electron 1151.9999818 magnetization
augmentation part 78.8285771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
0.9114
free energy = -0.176967722859E+04 energy without entropy= -0.176980652273E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1294806E+00 (-0.3594829E-01)
number of electron 1151.9999818 magnetization
augmentation part 78.7895194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
1.0114 1.8024
free energy = -0.176954774804E+04 energy without entropy= -0.176968474663E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4418740E-01 (-0.3386771E-01)
number of electron 1151.9999818 magnetization
augmentation part 78.7837153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
2.0603 0.9773 0.6260
free energy = -0.176950356064E+04 energy without entropy= -0.176963951259E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.4624953E-02 (-0.1984056E-01)
number of electron 1151.9999818 magnetization
augmentation part 78.7780507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
2.1259 0.9252 0.9252 0.4717
free energy = -0.176949893569E+04 energy without entropy= -0.176964239680E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3687885E-02 (-0.3403540E-02)
number of electron 1151.9999819 magnetization
augmentation part 78.7777043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
2.2703 1.0401 1.0401 0.5569 0.5569
free energy = -0.176949524781E+04 energy without entropy= -0.176964092933E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1014395E-02 (-0.1498626E-02)
number of electron 1151.9999819 magnetization
augmentation part 78.7790580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
2.3847 1.1329 1.1329 0.6325 0.6325 0.4864
free energy = -0.176949423341E+04 energy without entropy= -0.176963972053E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.8847185E-03 (-0.5719909E-03)
number of electron 1151.9999819 magnetization
augmentation part 78.7786534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
2.4449 1.2594 1.2594 0.8967 0.8967 0.4537 0.4537
free energy = -0.176949334869E+04 energy without entropy= -0.176964169508E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.8071255E-03 (-0.2144558E-03)
number of electron 1151.9999819 magnetization
augmentation part 78.7792332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
2.5555 1.8397 1.0188 1.0188 1.0575 0.5805 0.5805 0.4168
free energy = -0.176949254157E+04 energy without entropy= -0.176964183782E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4511004E-03 (-0.1146866E-03)
number of electron 1151.9999819 magnetization
augmentation part 78.7796187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.7118 1.9757 1.0646 0.9836 0.9836 0.7223 0.7223 0.5230 0.4160
free energy = -0.176949209047E+04 energy without entropy= -0.176964260763E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.7774314E-04 (-0.7947476E-04)
number of electron 1151.9999819 magnetization
augmentation part 78.7796736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
2.8105 2.0887 0.9857 0.9857 0.9024 0.9024 0.6167 0.4964 0.4964 0.4288
free energy = -0.176949201272E+04 energy without entropy= -0.176964340423E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.5297631E-04 (-0.1083714E-04)
number of electron 1151.9999819 magnetization
augmentation part 78.7796547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
2.9476 2.2711 1.1374 1.1374 0.9693 0.9693 0.8703 0.6882 0.6882 0.5178
0.4184
free energy = -0.176949195975E+04 energy without entropy= -0.176964363564E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.5548750E-04 (-0.2808471E-05)
number of electron 1151.9999819 magnetization
augmentation part 78.7796279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
3.7562 2.5360 1.7758 1.1630 0.9614 0.9614 0.9478 0.9478 0.6310 0.6310
0.5146 0.4186
free energy = -0.176949190426E+04 energy without entropy= -0.176964404478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.2585826E-04 (-0.5950611E-05)
number of electron 1151.9999819 magnetization
augmentation part 78.7796072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
4.0264 2.5341 1.8351 1.1437 0.9845 0.9845 1.0134 1.0134 0.7124 0.6632
0.6632 0.5189 0.4185
free energy = -0.176949187840E+04 energy without entropy= -0.176964453996E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.3139445E-05 (-0.8779824E-05)
number of electron 1151.9999819 magnetization
augmentation part 78.7796072 magnetization
free energy = -0.176949188154E+04 energy without entropy= -0.176964473950E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.9649 2 -88.1407 3 -87.9701 4 -87.7906 5 -87.5229
6 -87.7325 7 -87.7486 8 -87.3249 9 -87.9220 10 -87.3182
11 -87.7459 12 -87.8415 13 -87.1904 14 -87.8318 15 -87.6207
16 -87.9746 17 -87.4831 18 -87.4387 19 -87.8716 20 -87.9616
21 -87.3801 22 -87.5750 23 -87.7392 24 -87.9586 25 -87.8850
26 -87.8512 27 -87.9706 28 -87.6686 29 -87.8626 30 -87.4936
31 -87.9209 32 -87.2769 33 -87.8765 34 -87.5530 35 -87.3077
36 -87.1958 37 -87.9051 38 -87.6821 39 -87.8503 40 -87.8435
41 -87.8526 42 -87.6849 43 -87.8968 44 -87.7495 45 -87.8380
46 -87.8538 47 -87.7986 48 -87.8549 49 -87.6814 50 -87.3102
51 -87.8043 52 -87.6932 53 -87.7395 54 -87.5483 55 -87.6881
56 -87.2222 57 -87.7147 58 -87.5690 59 -87.3524 60 -87.4696
61 -87.5772 62 -87.7153 63 -87.5518 64 -87.6872 65 -87.2046
66 -87.5329 67 -87.5761 68 -87.6834 69 -87.5713 70 -87.3254
71 -87.6633 72 -87.9159 73 -73.6669 74 -73.7192 75 -73.6464
76 -73.5800 77 -73.6500 78 -73.5687 79 -73.6999 80 -73.3652
81 -73.6084 82 -73.4331 83 -73.5482 84 -73.2960 85 -73.6833
86 -73.6774 87 -73.6911 88 -73.4984 89 -73.6240 90 -73.7262
91 -73.5991 92 -73.5951 93 -73.2911 94 -73.5095 95 -73.6136
96 -73.3316 97 -73.8272 98 -73.6738 99 -73.6306 100 -73.6623
101 -73.5172 102 -73.6275 103 -73.5514 104 -73.5443 105 -73.8359
106 -73.6256 107 -73.7739 108 -73.5287 109 -73.5469 110 -73.6010
111 -73.4904 112 -73.8171 113 -73.5987 114 -73.7088 115 -73.5827
116 -73.6602 117 -73.4625 118 -73.6884 119 -73.4042 120 -73.5486
121 -73.5336 122 -73.5154 123 -73.7822 124 -73.5900 125 -73.6449
126 -73.3342 127 -73.4705 128 -73.3766 129 -73.5364 130 -73.8841
131 -73.7228 132 -73.3488 133 -73.5482 134 -73.5168 135 -73.2453
136 -73.6127 137 -73.4720 138 -73.7780 139 -73.4987 140 -73.6840
141 -73.6387 142 -73.4379 143 -73.5270 144 -73.5623 145 -73.6227
146 -73.5279 147 -73.5206 148 -73.6720 149 -73.5896 150 -73.3384
151 -73.6251 152 -73.4586 153 -73.5679 154 -73.5426 155 -73.5726
156 -73.6223 157 -73.5206 158 -73.4780 159 -73.6540 160 -73.5676
161 -73.6866 162 -73.5576 163 -73.3853 164 -73.4819 165 -73.2640
166 -73.5316 167 -73.4425 168 -73.3254 169 -73.4507 170 -73.3693
171 -73.4623 172 -73.3305 173 -73.3717 174 -73.2660 175 -73.4402
176 -73.6297 177 -73.4651 178 -73.2300 179 -73.2384 180 -73.2098
181 -73.4613 182 -73.0755 183 -73.4336 184 -73.3740 185 -73.5160
186 -73.5000 187 -73.4155 188 -73.5392 189 -73.5164 190 -73.3679
191 -73.5195 192 -73.3336 193 -73.2803 194 -73.5221 195 -73.2981
196 -73.3559 197 -73.5134 198 -73.4928 199 -73.3240 200 -73.4859
201 -73.3487 202 -73.5842 203 -73.2770 204 -73.8006 205 -73.6083
206 -73.6872 207 -73.5068 208 -50.9138 209 -50.9548 210 -50.9020
211 -50.8827 212 -51.0056 213 -50.9028 214 -50.7384 215 -51.0338
216 -50.7553 217 -35.0773 218 -35.2210 219 -35.1318 220 -35.4529
221 -35.6573 222 -35.1086 223 -35.2499 224 -35.1244 225 -34.6514
226 -35.0106 227 -35.0862 228 -35.0690 229 -34.9677 230 -35.0896
231 -34.9086 232 -34.8450 233 -35.0935 234 -34.8539
E-fermi : 0.3852 XC(G=0): -8.4716 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1245 2.00000
2 -18.9822 2.00000
3 -18.9413 2.00000
4 -18.9329 2.00000
5 -18.9103 2.00000
6 -18.8836 2.00000
7 -18.8598 2.00000
8 -18.8096 2.00000
9 -18.7880 2.00000
10 -18.7723 2.00000
11 -18.7678 2.00000
12 -18.7300 2.00000
13 -18.7143 2.00000
14 -18.7041 2.00000
15 -18.6859 2.00000
16 -18.6522 2.00000
17 -18.6369 2.00000
18 -18.6040 2.00000
19 -18.5931 2.00000
20 -18.5575 2.00000
21 -18.5448 2.00000
22 -18.5250 2.00000
23 -18.5199 2.00000
24 -18.4935 2.00000
25 -18.4597 2.00000
26 -18.4463 2.00000
27 -18.4300 2.00000
28 -18.4089 2.00000
29 -18.3774 2.00000
30 -18.3339 2.00000
31 -18.3133 2.00000
32 -18.2562 2.00000
33 -18.2412 2.00000
34 -18.2141 2.00000
35 -18.2084 2.00000
36 -18.1833 2.00000
37 -18.1603 2.00000
38 -18.1297 2.00000
39 -18.0863 2.00000
40 -18.0550 2.00000
41 -18.0211 2.00000
42 -18.0116 2.00000
43 -17.9524 2.00000
44 -17.9341 2.00000
45 -17.9178 2.00000
46 -17.8994 2.00000
47 -17.8784 2.00000
48 -17.8549 2.00000
49 -17.8381 2.00000
50 -17.8210 2.00000
51 -17.7657 2.00000
52 -17.7549 2.00000
53 -17.7244 2.00000
54 -17.7124 2.00000
55 -17.7008 2.00000
56 -17.6933 2.00000
57 -17.6801 2.00000
58 -17.6722 2.00000
59 -17.6396 2.00000
60 -17.6134 2.00000
61 -17.5978 2.00000
62 -17.5819 2.00000
63 -17.5523 2.00000
64 -17.5435 2.00000
65 -17.5290 2.00000
66 -17.5103 2.00000
67 -17.4929 2.00000
68 -17.4351 2.00000
69 -17.4050 2.00000
70 -17.3878 2.00000
71 -17.3796 2.00000
72 -17.3671 2.00000
73 -17.3555 2.00000
74 -17.3344 2.00000
75 -17.3288 2.00000
76 -17.3146 2.00000
77 -17.3087 2.00000
78 -17.2993 2.00000
79 -17.2882 2.00000
80 -17.2807 2.00000
81 -17.2782 2.00000
82 -17.2733 2.00000
83 -17.2682 2.00000
84 -17.2597 2.00000
85 -17.2551 2.00000
86 -17.2504 2.00000
87 -17.2417 2.00000
88 -17.2348 2.00000
89 -17.2304 2.00000
90 -17.2174 2.00000
91 -17.2144 2.00000
92 -17.2006 2.00000
93 -17.1984 2.00000
94 -17.1807 2.00000
95 -17.1795 2.00000
96 -17.1658 2.00000
97 -17.1636 2.00000
98 -17.1529 2.00000
99 -17.1504 2.00000
100 -17.1396 2.00000
101 -17.1368 2.00000
102 -17.1341 2.00000
103 -17.1303 2.00000
104 -17.1217 2.00000
105 -17.1186 2.00000
106 -17.1147 2.00000
107 -17.1103 2.00000
108 -17.0902 2.00000
109 -17.0864 2.00000
110 -17.0787 2.00000
111 -17.0685 2.00000
112 -17.0660 2.00000
113 -17.0571 2.00000
114 -17.0550 2.00000
115 -17.0505 2.00000
116 -17.0450 2.00000
117 -17.0330 2.00000
118 -17.0236 2.00000
119 -17.0210 2.00000
120 -17.0172 2.00000
121 -17.0085 2.00000
122 -17.0069 2.00000
123 -16.9985 2.00000
124 -16.9851 2.00000
125 -16.9794 2.00000
126 -16.9710 2.00000
127 -16.9618 2.00000
128 -16.9592 2.00000
129 -16.9341 2.00000
130 -16.9333 2.00000
131 -16.8784 2.00000
132 -16.8691 2.00000
133 -16.8525 2.00000
134 -16.8116 2.00000
135 -16.7634 2.00000
136 -10.6277 2.00000
137 -10.4865 2.00000
138 -10.4023 2.00000
139 -10.3360 2.00000
140 -10.3234 2.00000
141 -10.3031 2.00000
142 -10.2584 2.00000
143 -10.2381 2.00000
144 -10.1620 2.00000
145 -9.0732 2.00000
146 -8.6306 2.00000
147 -8.6002 2.00000
148 -8.5626 2.00000
149 -8.5396 2.00000
150 -8.4860 2.00000
151 -8.4052 2.00000
152 -8.2983 2.00000
153 -8.2723 2.00000
154 -8.2239 2.00000
155 -8.2109 2.00000
156 -8.1893 2.00000
157 -8.1628 2.00000
158 -8.1269 2.00000
159 -8.0944 2.00000
160 -8.0780 2.00000
161 -8.0154 2.00000
162 -7.9906 2.00000
163 -7.9708 2.00000
164 -7.8387 2.00000
165 -7.8008 2.00000
166 -7.7751 2.00000
167 -7.7707 2.00000
168 -7.7526 2.00000
169 -7.7127 2.00000
170 -7.6853 2.00000
171 -7.6543 2.00000
172 -7.5554 2.00000
173 -7.5384 2.00000
174 -7.4651 2.00000
175 -7.4311 2.00000
176 -7.1599 2.00000
177 -7.1524 2.00000
178 -7.1191 2.00000
179 -7.1069 2.00000
180 -7.0834 2.00000
181 -7.0509 2.00000
182 -7.0152 2.00000
183 -6.9685 2.00000
184 -6.9100 2.00000
185 -6.8565 2.00000
186 -6.5847 2.00000
187 -6.5469 2.00000
188 -6.5207 2.00000
189 -6.4816 2.00000
190 -6.4285 2.00000
191 -6.4096 2.00000
192 -6.3954 2.00000
193 -6.3684 2.00000
194 -6.3626 2.00000
195 -6.3265 2.00000
196 -6.3043 2.00000
197 -6.2129 2.00000
198 -6.1831 2.00000
199 -6.1530 2.00000
200 -6.1247 2.00000
201 -6.0890 2.00000
202 -6.0646 2.00000
203 -6.0374 2.00000
204 -5.9837 2.00000
205 -5.9532 2.00000
206 -5.9223 2.00000
207 -5.8740 2.00000
208 -5.8648 2.00000
209 -5.8198 2.00000
210 -5.7938 2.00000
211 -5.7378 2.00000
212 -5.6916 2.00000
213 -5.6349 2.00000
214 -5.5882 2.00000
215 -5.5763 2.00000
216 -5.5293 2.00000
217 -5.3888 2.00000
218 -5.3768 2.00000
219 -5.3668 2.00000
220 -5.3341 2.00000
221 -5.3060 2.00000
222 -5.2873 2.00000
223 -5.2757 2.00000
224 -5.2662 2.00000
225 -5.2497 2.00000
226 -5.2424 2.00000
227 -5.2314 2.00000
228 -5.2069 2.00000
229 -5.1960 2.00000
230 -5.1948 2.00000
231 -5.1761 2.00000
232 -5.1640 2.00000
233 -5.1540 2.00000
234 -5.1436 2.00000
235 -5.1376 2.00000
236 -5.1189 2.00000
237 -5.1047 2.00000
238 -5.0950 2.00000
239 -5.0871 2.00000
240 -5.0821 2.00000
241 -5.0622 2.00000
242 -5.0509 2.00000
243 -5.0483 2.00000
244 -5.0303 2.00000
245 -5.0261 2.00000
246 -5.0143 2.00000
247 -5.0092 2.00000
248 -5.0006 2.00000
249 -4.9953 2.00000
250 -4.9900 2.00000
251 -4.9713 2.00000
252 -4.9684 2.00000
253 -4.9616 2.00000
254 -4.9590 2.00000
255 -4.9422 2.00000
256 -4.9319 2.00000
257 -4.9205 2.00000
258 -4.9134 2.00000
259 -4.8988 2.00000
260 -4.8934 2.00000
261 -4.8799 2.00000
262 -4.8722 2.00000
263 -4.8638 2.00000
264 -4.8540 2.00000
265 -4.8363 2.00000
266 -4.8299 2.00000
267 -4.8152 2.00000
268 -4.8148 2.00000
269 -4.7857 2.00000
270 -4.7746 2.00000
271 -4.7567 2.00000
272 -4.7475 2.00000
273 -4.7376 2.00000
274 -4.7110 2.00000
275 -4.6955 2.00000
276 -4.6746 2.00000
277 -4.6478 2.00000
278 -4.6299 2.00000
279 -4.5951 2.00000
280 -3.7313 2.00000
281 -3.6934 2.00000
282 -3.6458 2.00000
283 -3.6090 2.00000
284 -3.5842 2.00000
285 -3.5434 2.00000
286 -3.5316 2.00000
287 -3.5224 2.00000
288 -3.4875 2.00000
289 -3.4446 2.00000
290 -3.3846 2.00000
291 -3.3587 2.00000
292 -3.3336 2.00000
293 -3.2960 2.00000
294 -3.2601 2.00000
295 -3.2369 2.00000
296 -3.2241 2.00000
297 -3.1488 2.00000
298 -3.0438 2.00000
299 -3.0300 2.00000
300 -3.0151 2.00000
301 -3.0112 2.00000
302 -2.9967 2.00000
303 -2.9657 2.00000
304 -2.9388 2.00000
305 -2.9201 2.00000
306 -2.9063 2.00000
307 -2.8766 2.00000
308 -2.8642 2.00000
309 -2.8566 2.00000
310 -2.8521 2.00000
311 -2.8307 2.00000
312 -2.8211 2.00000
313 -2.8158 2.00000
314 -2.8057 2.00000
315 -2.7976 2.00000
316 -2.7820 2.00000
317 -2.7725 2.00000
318 -2.7648 2.00000
319 -2.7494 2.00000
320 -2.7301 2.00000
321 -2.7292 2.00000
322 -2.6974 2.00000
323 -2.6955 2.00000
324 -2.6915 2.00000
325 -2.6737 2.00000
326 -2.6477 2.00000
327 -2.6435 2.00000
328 -2.6126 2.00000
329 -2.6015 2.00000
330 -2.5906 2.00000
331 -2.5840 2.00000
332 -2.5712 2.00000
333 -2.5586 2.00000
334 -2.5446 2.00000
335 -2.5293 2.00000
336 -2.5073 2.00000
337 -2.4980 2.00000
338 -2.4891 2.00000
339 -2.4881 2.00000
340 -2.4769 2.00000
341 -2.4699 2.00000
342 -2.4405 2.00000
343 -2.4321 2.00000
344 -2.4203 2.00000
345 -2.4187 2.00000
346 -2.4130 2.00000
347 -2.4022 2.00000
348 -2.3837 2.00000
349 -2.3725 2.00000
350 -2.3629 2.00000
351 -2.3586 2.00000
352 -2.3468 2.00000
353 -2.3336 2.00000
354 -2.3288 2.00000
355 -2.3083 2.00000
356 -2.3026 2.00000
357 -2.2857 2.00000
358 -2.2749 2.00000
359 -2.2624 2.00000
360 -2.2562 2.00000
361 -2.2299 2.00000
362 -2.2263 2.00000
363 -2.2050 2.00000
364 -2.1915 2.00000
365 -2.1829 2.00000
366 -2.1712 2.00000
367 -2.1567 2.00000
368 -2.1486 2.00000
369 -2.1160 2.00000
370 -2.1121 2.00000
371 -2.1012 2.00000
372 -2.0747 2.00000
373 -2.0617 2.00000
374 -2.0555 2.00000
375 -2.0388 2.00000
376 -2.0228 2.00000
377 -2.0173 2.00000
378 -2.0009 2.00000
379 -1.9936 2.00000
380 -1.9734 2.00000
381 -1.9710 2.00000
382 -1.9660 2.00000
383 -1.9489 2.00000
384 -1.9404 2.00000
385 -1.9307 2.00000
386 -1.9264 2.00000
387 -1.9170 2.00000
388 -1.9091 2.00000
389 -1.8947 2.00000
390 -1.8891 2.00000
391 -1.8740 2.00000
392 -1.8717 2.00000
393 -1.8622 2.00000
394 -1.8408 2.00000
395 -1.8375 2.00000
396 -1.8220 2.00000
397 -1.8160 2.00000
398 -1.8116 2.00000
399 -1.8004 2.00000
400 -1.7943 2.00000
401 -1.7769 2.00000
402 -1.7636 2.00000
403 -1.7621 2.00000
404 -1.7610 2.00000
405 -1.7416 2.00000
406 -1.7256 2.00000
407 -1.7182 2.00000
408 -1.7144 2.00000
409 -1.7018 2.00000
410 -1.6949 2.00000
411 -1.6892 2.00000
412 -1.6781 2.00000
413 -1.6699 2.00000
414 -1.6633 2.00000
415 -1.6574 2.00000
416 -1.6411 2.00000
417 -1.6310 2.00000
418 -1.6236 2.00000
419 -1.6211 2.00000
420 -1.6051 2.00000
421 -1.6044 2.00000
422 -1.5899 2.00000
423 -1.5828 2.00000
424 -1.5707 2.00000
425 -1.5616 2.00000
426 -1.5445 2.00000
427 -1.5418 2.00000
428 -1.5231 2.00000
429 -1.5195 2.00000
430 -1.5142 2.00000
431 -1.5131 2.00000
432 -1.4934 2.00000
433 -1.4879 2.00000
434 -1.4748 2.00000
435 -1.4635 2.00000
436 -1.4573 2.00000
437 -1.4508 2.00000
438 -1.4293 2.00000
439 -1.4165 2.00000
440 -1.4086 2.00000
441 -1.3884 2.00000
442 -1.3774 2.00000
443 -1.3731 2.00000
444 -1.3623 2.00000
445 -1.3462 2.00000
446 -1.3399 2.00000
447 -1.3363 2.00000
448 -1.3239 2.00000
449 -1.3115 2.00000
450 -1.2998 2.00000
451 -1.2895 2.00000
452 -1.2874 2.00000
453 -1.2761 2.00000
454 -1.2658 2.00000
455 -1.2572 2.00000
456 -1.2519 2.00000
457 -1.2437 2.00000
458 -1.2334 2.00000
459 -1.2211 2.00000
460 -1.2117 2.00000
461 -1.2024 2.00000
462 -1.1861 2.00000
463 -1.1736 2.00000
464 -1.1605 2.00000
465 -1.1533 2.00000
466 -1.1453 2.00000
467 -1.1315 2.00000
468 -1.1257 2.00000
469 -1.1120 2.00000
470 -1.0958 2.00000
471 -1.0849 2.00000
472 -1.0686 2.00000
473 -1.0664 2.00000
474 -1.0554 2.00000
475 -1.0424 2.00000
476 -1.0374 2.00000
477 -1.0267 2.00000
478 -1.0055 2.00000
479 -0.9963 2.00000
480 -0.9699 2.00000
481 -0.9611 2.00000
482 -0.9594 2.00000
483 -0.9524 2.00000
484 -0.9373 2.00000
485 -0.9328 2.00000
486 -0.9279 2.00000
487 -0.8974 2.00000
488 -0.8956 2.00000
489 -0.8901 2.00000
490 -0.8609 2.00000
491 -0.8574 2.00000
492 -0.8462 2.00000
493 -0.8415 2.00000
494 -0.8367 2.00000
495 -0.8212 2.00000
496 -0.8197 2.00000
497 -0.8008 2.00000
498 -0.7971 2.00000
499 -0.7839 2.00000
500 -0.7686 2.00000
501 -0.7584 2.00000
502 -0.7541 2.00000
503 -0.7404 2.00000
504 -0.7275 2.00000
505 -0.7244 2.00000
506 -0.7058 2.00000
507 -0.6935 2.00000
508 -0.6902 2.00000
509 -0.6873 2.00000
510 -0.6827 2.00000
511 -0.6751 2.00000
512 -0.6679 2.00000
513 -0.6601 2.00000
514 -0.6544 2.00000
515 -0.6462 2.00000
516 -0.6321 2.00000
517 -0.6214 2.00000
518 -0.5972 2.00000
519 -0.5922 2.00000
520 -0.5886 2.00000
521 -0.5825 2.00000
522 -0.5666 2.00000
523 -0.5554 2.00000
524 -0.5456 2.00000
525 -0.5307 2.00000
526 -0.5251 2.00000
527 -0.5118 2.00000
528 -0.4955 2.00000
529 -0.4897 2.00000
530 -0.4781 2.00000
531 -0.4516 2.00000
532 -0.4477 2.00000
533 -0.4427 2.00000
534 -0.4206 2.00000
535 -0.4161 2.00000
536 -0.4039 2.00000
537 -0.3864 2.00000
538 -0.3826 2.00000
539 -0.3800 2.00000
540 -0.3673 2.00000
541 -0.3622 2.00000
542 -0.3547 2.00000
543 -0.3362 2.00000
544 -0.3310 2.00001
545 -0.3213 2.00001
546 -0.3110 2.00001
547 -0.2787 2.00003
548 -0.2678 2.00004
549 -0.2543 2.00006
550 -0.2481 2.00007
551 -0.2353 2.00010
552 -0.2184 2.00017
553 -0.2142 2.00019
554 -0.2102 2.00021
555 -0.2005 2.00028
556 -0.1815 2.00046
557 -0.1689 2.00064
558 -0.1605 2.00078
559 -0.1467 2.00110
560 -0.1308 2.00161
561 -0.0954 2.00353
562 -0.0831 2.00456
563 -0.0695 2.00599
564 -0.0307 2.01226
565 -0.0135 2.01632
566 0.0044 2.02152
567 0.0258 2.02911
568 0.1217 2.06858
569 0.1336 2.07059
570 0.1526 2.06964
571 0.1739 2.06011
572 0.2021 2.02797
573 0.2153 2.00332
574 0.2245 1.98202
575 0.2475 1.91152
576 0.2911 1.70718
577 5.5359 -0.00000
578 6.5035 0.00000
579 6.5741 0.00000
580 6.5836 0.00000
581 6.5985 0.00000
582 6.6782 0.00000
583 6.7329 0.00000
584 7.1442 0.00000
585 7.1597 0.00000
586 7.2255 0.00000
587 7.2610 0.00000
588 7.2719 0.00000
589 7.3073 0.00000
590 7.3184 0.00000
591 7.3793 0.00000
592 7.4022 0.00000
593 7.4202 0.00000
594 7.4589 0.00000
595 7.5114 0.00000
596 7.7450 0.00000
597 7.7811 0.00000
598 7.8418 0.00000
599 7.8616 0.00000
600 7.9059 0.00000
601 7.9160 0.00000
602 7.9343 0.00000
603 7.9473 0.00000
604 7.9591 0.00000
605 8.0050 0.00000
606 8.0261 0.00000
607 8.0670 0.00000
608 8.1026 0.00000
609 8.1201 0.00000
610 8.1605 0.00000
611 8.1690 0.00000
612 8.1951 0.00000
613 8.2239 0.00000
614 8.2336 0.00000
615 8.2684 0.00000
616 8.2961 0.00000
617 8.3201 0.00000
618 8.3437 0.00000
619 8.3557 0.00000
620 8.3886 0.00000
621 8.4520 0.00000
622 8.4641 0.00000
623 8.4795 0.00000
624 8.5010 0.00000
625 8.5181 0.00000
626 8.5478 0.00000
627 8.5617 0.00000
628 8.5918 0.00000
629 8.6107 0.00000
630 8.6285 0.00000
631 8.6417 0.00000
632 8.6528 0.00000
633 8.6963 0.00000
634 8.6996 0.00000
635 8.7186 0.00000
636 8.7615 0.00000
637 8.7680 0.00000
638 8.8067 0.00000
639 8.8136 0.00000
640 8.8246 0.00000
641 8.8510 0.00000
642 8.8813 0.00000
643 8.9061 0.00000
644 8.9177 0.00000
645 8.9426 0.00000
646 8.9531 0.00000
647 8.9623 0.00000
648 8.9874 0.00000
649 9.0047 0.00000
650 9.0317 0.00000
651 9.0593 0.00000
652 9.0675 0.00000
653 9.0829 0.00000
654 9.1097 0.00000
655 9.1154 0.00000
656 9.1387 0.00000
657 9.1398 0.00000
658 9.1710 0.00000
659 9.1825 0.00000
660 9.1908 0.00000
661 9.2048 0.00000
662 9.2179 0.00000
663 9.2416 0.00000
664 9.2598 0.00000
665 9.2646 0.00000
666 9.2853 0.00000
667 9.3043 0.00000
668 9.3203 0.00000
669 9.3336 0.00000
670 9.3473 0.00000
671 9.3558 0.00000
672 9.3864 0.00000
673 9.3952 0.00000
674 9.4231 0.00000
675 9.4325 0.00000
676 9.4385 0.00000
677 9.4666 0.00000
678 9.4832 0.00000
679 9.4848 0.00000
680 9.4978 0.00000
681 9.5219 0.00000
682 9.5293 0.00000
683 9.5563 0.00000
684 9.5618 0.00000
685 9.5938 0.00000
686 9.6167 0.00000
687 9.6228 0.00000
688 9.6385 0.00000
689 9.6463 0.00000
690 9.6538 0.00000
691 9.6614 0.00000
692 9.6747 0.00000
693 9.6958 0.00000
694 9.7059 0.00000
695 9.7301 0.00000
696 9.7526 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.920 26.400 0.001 -0.001 0.002 0.001 -0.003 0.004
26.400 36.843 0.001 -0.002 0.003 0.002 -0.004 0.006
0.001 0.001 4.235 -0.000 0.000 7.897 -0.001 0.001
-0.001 -0.002 -0.000 4.236 -0.000 -0.001 7.898 -0.000
0.002 0.003 0.000 -0.000 4.235 0.001 -0.000 7.896
0.001 0.002 7.897 -0.001 0.001 14.735 -0.001 0.001
-0.003 -0.004 -0.001 7.898 -0.000 -0.001 14.736 -0.000
0.004 0.006 0.001 -0.000 7.896 0.001 -0.000 14.733
total augmentation occupancy for first ion, spin component: 1
12.373 -6.490 0.128 0.199 -0.037 -0.048 -0.079 0.017
-6.490 3.540 -0.090 -0.108 0.010 0.030 0.044 -0.007
0.128 -0.090 5.754 -0.039 -0.173 -1.878 0.016 0.067
0.199 -0.108 -0.039 6.066 -0.137 0.016 -2.008 0.048
-0.037 0.010 -0.173 -0.137 5.393 0.067 0.047 -1.744
-0.048 0.030 -1.878 0.016 0.067 0.633 -0.006 -0.025
-0.079 0.044 0.016 -2.008 0.047 -0.006 0.684 -0.018
0.017 -0.007 0.067 0.048 -1.744 -0.025 -0.018 0.583
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -14009.76508-13632.30581-11339.13097 182.05451 426.16905 219.16842
Hartree 9238.13045 9363.68404 9881.42258 66.75858 202.95245 95.25788
E(xc) -5292.85737 -5292.48156 -5290.08543 0.39061 0.21116 0.09077
Local -12048.64328-12508.14779-15118.58450 -235.53118 -602.44600 -297.75300
n-local -1161.17375 -1160.61099 -1072.00438 4.06489 5.96494 3.50546
augment 585.98547 584.63438 566.14626 -0.86726 -1.76510 -1.18598
Kinetic 21169.86737 21130.62493 20795.74802 -24.48831 -37.76615 -24.76875
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -89.8101915 -85.9568031 -147.8424233 -7.6181653 -6.6796455 -5.6852104
in kB -45.0498495 -43.1169445 -74.1595003 -3.8213614 -3.3505888 -2.8517685
external PRESSURE = -54.1087648 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.248E+01 -.191E+02 0.130E+02 0.162E+01 0.189E+02 -.121E+02 0.847E+00 0.278E+00 -.131E+01 -.173E-03 -.175E-02 0.315E-03
0.307E+01 -.138E+01 -.322E+01 -.389E+01 0.406E+01 0.361E+01 0.112E+01 -.302E+01 -.650E+00 -.144E-02 -.325E-03 -.666E-03
0.223E+02 -.155E+02 0.134E+02 -.204E+02 0.135E+02 -.119E+02 -.213E+01 0.200E+01 -.146E+01 -.172E-03 0.683E-03 0.134E-02
0.662E+01 0.618E+01 -.369E+01 -.768E+01 -.484E+01 0.464E+01 0.115E+01 -.150E+01 -.116E+01 -.129E-03 0.313E-03 0.223E-03
0.398E+02 -.283E+02 0.370E+02 -.422E+02 0.240E+02 -.403E+02 0.169E+01 0.416E+01 0.383E+01 0.445E-03 -.531E-03 -.747E-03
0.231E+01 -.380E+02 0.402E+02 -.637E+01 0.428E+02 -.442E+02 0.437E+01 -.478E+01 0.357E+01 -.110E-02 -.698E-03 0.712E-03
0.220E+02 0.187E+02 0.160E+02 -.192E+02 -.178E+02 -.143E+02 -.317E+01 -.106E+01 -.895E+00 -.487E-04 -.211E-03 -.872E-03
-.108E+02 0.623E+02 -.252E+02 0.785E+01 -.643E+02 0.262E+02 0.297E+01 0.178E+01 -.650E+00 -.287E-03 -.899E-03 -.233E-04
-.157E+02 0.112E+02 -.382E+01 0.129E+02 -.115E+02 0.259E+01 0.269E+01 0.339E+00 0.108E+01 0.525E-04 0.124E-02 0.209E-02
0.542E+02 0.950E+01 -.459E+02 -.553E+02 -.739E+01 0.493E+02 0.953E+00 -.222E+01 -.341E+01 -.544E-03 0.137E-02 -.841E-03
0.207E+02 -.122E+01 0.168E+01 -.192E+02 0.130E+01 -.162E+01 -.196E+01 -.366E+00 0.729E+00 0.173E-03 0.146E-02 0.111E-02
-.539E+00 -.415E+01 -.780E+01 -.124E+01 0.303E+01 0.671E+01 0.222E+01 0.983E+00 0.157E+01 0.353E-03 0.743E-03 -.104E-02
-.744E+02 0.197E+02 0.274E+02 0.756E+02 -.181E+02 -.286E+02 -.106E+01 -.145E+01 0.594E+00 0.757E-03 -.451E-03 -.215E-02
0.112E+02 0.270E+02 -.115E+02 -.106E+02 -.265E+02 0.990E+01 -.875E+00 -.122E+01 0.187E+01 0.121E-02 0.555E-03 0.685E-03
0.224E-01 -.362E+00 -.688E+01 0.423E+00 -.672E-01 0.514E+01 -.750E+00 0.680E+00 0.213E+01 0.230E-02 -.302E-03 -.958E-03
0.121E+02 -.363E+01 -.574E+00 -.119E+02 0.240E+01 0.541E+00 -.588E-01 0.839E+00 -.330E+00 0.448E-03 0.682E-03 0.346E-03
-.454E+02 -.536E+00 0.200E+02 0.492E+02 0.882E+00 -.217E+02 -.337E+01 0.190E+00 0.216E+01 0.754E-03 0.556E-03 0.173E-02
0.253E+02 0.126E+02 -.351E+02 -.291E+02 -.890E+01 0.387E+02 0.413E+01 -.381E+01 -.345E+01 -.164E-02 0.291E-03 -.193E-02
-.527E+01 0.319E+01 -.909E+01 0.370E+01 -.255E+01 0.803E+01 0.154E+01 -.624E+00 0.116E+01 0.462E-03 -.160E-02 0.211E-03
0.302E+02 -.867E+01 -.116E+02 -.277E+02 0.687E+01 0.931E+01 -.258E+01 0.200E+01 0.207E+01 -.997E-03 -.157E-02 -.117E-02
-.493E+02 0.525E+01 0.316E+02 0.537E+02 -.397E+01 -.316E+02 -.428E+01 -.897E+00 -.377E+00 0.287E-02 0.603E-04 -.197E-02
0.373E+02 0.134E+02 -.393E+02 -.402E+02 -.934E+01 0.421E+02 0.323E+01 -.382E+01 -.303E+01 -.102E-02 0.104E-02 0.176E-02
-.260E+01 -.134E+02 -.142E+02 0.155E+01 0.139E+02 0.122E+02 0.105E+01 0.688E-01 0.214E+01 0.172E-02 0.985E-03 0.726E-03
0.176E+02 -.215E+02 -.605E+01 -.158E+02 0.187E+02 0.502E+01 -.209E+01 0.364E+01 -.386E+00 -.669E-03 -.458E-03 -.131E-03
-.346E+00 -.274E+02 0.166E+02 0.589E+00 0.261E+02 -.156E+02 0.271E+00 0.183E+01 -.687E+00 0.337E-05 -.513E-03 0.104E-02
-.211E+02 0.150E+01 0.625E+01 0.192E+02 -.136E+00 -.497E+01 0.218E+01 -.135E+01 -.153E+01 -.121E-02 0.172E-02 -.156E-02
0.101E+02 -.155E+02 0.106E+02 -.911E+01 0.128E+02 -.107E+02 -.117E+01 0.321E+01 0.686E+00 0.517E-03 0.656E-03 0.833E-03
0.385E+01 0.134E+02 0.119E+02 -.296E+01 -.114E+02 -.105E+02 -.113E+01 -.230E+01 -.137E+01 -.117E-02 0.175E-02 -.808E-03
0.643E+01 -.186E+02 -.229E+01 -.542E+01 0.176E+02 0.296E+01 -.635E+00 0.685E+00 -.221E-01 -.161E-02 0.892E-03 -.131E-03
-.778E+01 -.401E+02 0.483E+02 0.402E+01 0.436E+02 -.516E+02 0.417E+01 -.367E+01 0.296E+01 -.561E-03 0.521E-03 0.210E-02
0.248E+02 0.622E+01 0.231E+01 -.227E+02 -.680E+01 -.100E+01 -.240E+01 0.383E+00 -.115E+01 -.925E-03 0.981E-05 -.889E-03
-.354E+01 0.696E+02 -.301E+02 0.194E+01 -.720E+02 0.307E+02 0.154E+01 0.216E+01 -.145E+00 -.818E-04 0.550E-04 0.145E-02
-.145E+02 0.135E+02 -.600E+01 0.132E+02 -.129E+02 0.512E+01 0.177E+01 -.838E+00 0.690E+00 -.396E-03 0.115E-02 0.152E-02
0.148E+02 0.125E+02 -.464E+01 -.124E+02 -.118E+02 0.332E+01 -.229E+01 -.111E+01 0.958E+00 0.145E-03 0.783E-03 -.317E-02
-.213E+02 0.305E+01 -.341E+02 0.246E+02 -.555E+01 0.385E+02 -.322E+01 0.276E+01 -.427E+01 -.327E-03 0.168E-03 0.141E-02
0.555E+02 -.124E+02 0.267E+02 -.583E+02 0.970E+01 -.283E+02 0.258E+01 0.293E+01 0.992E+00 -.890E-03 -.262E-02 -.262E-02
-.697E+01 0.119E+02 -.448E+01 0.573E+01 -.122E+02 0.348E+01 0.183E+01 0.628E+00 0.358E+00 -.155E-02 -.212E-03 -.172E-02
-.123E+02 0.181E+02 -.105E+02 0.116E+02 -.182E+02 0.105E+02 0.130E+01 -.394E+00 -.261E+00 -.450E-03 -.805E-03 0.219E-02
0.650E+01 -.131E+01 0.161E+00 -.606E+01 0.118E+01 -.155E+00 -.972E-01 0.604E+00 0.280E+00 -.195E-02 -.969E-04 -.170E-03
0.426E+01 0.143E+02 0.704E-01 -.313E+01 -.134E+02 0.169E+00 -.122E+01 -.129E+01 -.103E+01 -.293E-02 -.986E-03 0.180E-02
0.402E+01 -.120E+02 -.637E+01 -.298E+01 0.957E+01 0.597E+01 -.654E+00 0.300E+01 0.136E+01 -.118E-02 -.307E-03 0.247E-02
-.719E+01 0.399E+01 0.781E+01 0.599E+01 -.432E+01 -.751E+01 0.152E+01 0.737E+00 0.758E-01 -.288E-02 -.199E-02 -.411E-02
-.670E+01 0.983E+01 -.333E+01 0.564E+01 -.802E+01 0.324E+01 0.103E+01 -.201E+01 0.463E-01 -.153E-02 -.119E-02 -.852E-03
0.197E+02 -.304E+01 -.131E+02 -.169E+02 0.272E+01 0.116E+02 -.285E+01 0.330E+00 0.941E+00 -.982E-03 -.231E-03 -.355E-02
0.115E+02 -.356E+01 0.144E+01 -.101E+02 0.283E+01 -.168E+01 -.114E+01 0.100E+01 0.575E+00 -.383E-02 -.832E-03 -.483E-03
-.212E+02 0.685E+01 0.141E+01 0.205E+02 -.663E+01 -.673E+00 0.920E+00 -.742E-01 -.815E+00 -.136E-02 0.473E-03 0.385E-02
-.104E+02 -.861E+01 -.674E+01 0.887E+01 0.933E+01 0.604E+01 0.179E+01 -.871E+00 0.686E+00 -.362E-02 0.419E-03 0.676E-03
0.670E+00 -.135E+02 0.242E+01 0.795E+00 0.129E+02 -.163E+01 -.153E+01 0.711E+00 -.168E+01 -.208E-02 0.822E-03 0.204E-02
-.837E+01 -.144E+02 0.132E+02 0.824E+01 0.148E+02 -.123E+02 0.771E+00 -.767E+00 -.106E+01 0.139E-02 -.791E-03 -.733E-04
-.685E+02 -.765E+01 -.233E+02 0.710E+02 0.642E+01 0.241E+02 -.236E+01 0.120E+01 -.520E+00 0.222E-02 0.617E-03 -.925E-03
0.612E+01 -.203E+02 0.130E+02 -.458E+01 0.182E+02 -.123E+02 -.177E+01 0.236E+01 -.148E+01 0.497E-03 0.120E-02 0.823E-03
-.217E+02 0.161E+02 0.405E+01 0.204E+02 -.145E+02 -.257E+01 0.119E+01 -.176E+01 -.150E+01 0.280E-03 0.166E-02 -.175E-03
-.108E+02 -.182E+02 -.505E+01 0.114E+02 0.168E+02 0.543E+01 -.658E+00 0.130E+01 -.934E-01 0.191E-02 0.309E-02 -.924E-03
-.122E+02 -.529E+02 0.513E+02 0.824E+01 0.557E+02 -.528E+02 0.417E+01 -.275E+01 0.158E+01 -.165E-04 -.832E-04 0.158E-02
0.398E+01 0.214E+02 0.184E+01 -.311E+01 -.210E+02 -.434E+00 -.503E+00 -.510E+00 -.128E+01 0.933E-03 -.144E-03 -.143E-03
-.133E+02 0.742E+02 -.196E+02 0.117E+02 -.760E+02 0.207E+02 0.128E+01 0.128E+01 -.898E+00 0.718E-03 -.817E-03 0.392E-03
-.140E+02 0.131E+02 -.280E+01 0.124E+02 -.119E+02 0.248E+01 0.127E+01 -.888E+00 0.111E+00 -.604E-03 0.602E-03 0.253E-02
-.584E+01 0.125E+02 -.349E+01 0.762E+01 -.129E+02 0.279E+01 -.198E+01 0.277E+00 0.333E-01 0.699E-03 0.726E-03 -.192E-02
0.297E+01 -.220E+00 0.763E+01 -.243E+01 0.550E+00 -.767E+01 -.165E+00 -.109E+01 0.628E+00 0.583E-03 -.724E-03 0.118E-02
-.135E+02 0.114E+02 0.107E+02 0.124E+02 -.110E+02 -.999E+01 0.593E+00 -.521E+00 -.453E+00 0.216E-03 -.923E-03 -.125E-02
-.280E+02 0.664E+01 -.121E+02 0.255E+02 -.715E+01 0.104E+02 0.286E+01 0.785E+00 0.156E+01 0.115E-02 -.228E-02 -.346E-02
-.213E+01 0.943E+01 -.108E+02 0.231E+01 -.104E+02 0.101E+02 -.287E+00 0.612E+00 0.570E+00 0.229E-03 -.109E-02 0.118E-02
-.122E+01 -.750E+01 -.801E+01 0.145E+01 0.702E+01 0.792E+01 0.407E-01 0.794E+00 0.168E+00 -.280E-03 -.306E-02 0.182E-03
0.599E+01 0.123E+02 -.104E+02 -.491E+01 -.109E+02 0.103E+02 -.181E+01 -.195E+01 -.166E+00 0.199E-02 -.979E-03 0.111E-02
-.543E+02 0.102E+02 0.204E+02 0.588E+02 -.863E+01 -.218E+02 -.440E+01 -.144E+01 0.214E+01 0.138E-02 0.103E-02 0.184E-02
-.250E+02 -.110E+01 0.829E+01 0.235E+02 0.439E+00 -.756E+01 0.865E+00 0.103E+00 -.646E+00 0.376E-02 -.245E-02 -.432E-02
-.193E+02 -.376E+01 -.120E+01 0.177E+02 0.333E+01 0.340E+00 0.138E+01 0.282E+00 0.104E+01 0.121E-03 -.128E-02 -.163E-02
0.661E+01 0.908E+00 0.165E+01 -.500E+01 0.213E+00 -.105E+01 -.171E+01 -.111E+01 -.104E+01 0.231E-02 0.144E-03 -.347E-02
-.189E+01 -.731E+01 -.537E+01 0.234E+01 0.738E+01 0.514E+01 -.180E+00 0.502E+00 0.828E+00 0.157E-02 -.620E-03 -.240E-02
0.119E+02 0.138E+01 -.363E+02 -.166E+02 0.122E+01 0.399E+02 0.462E+01 -.304E+01 -.310E+01 0.973E-03 0.220E-02 0.444E-02
-.732E+01 -.193E+02 -.153E+02 0.650E+01 0.187E+02 0.137E+02 0.817E+00 0.812E+00 0.114E+01 -.223E-03 0.266E-02 0.231E-02
0.187E+02 -.186E+01 -.491E+01 -.162E+02 0.272E+01 0.368E+01 -.272E+01 -.139E+01 0.817E+00 0.307E-02 0.199E-02 0.243E-02
0.124E+02 -.692E+02 -.706E+02 -.154E+02 0.827E+02 0.884E+02 0.318E+01 -.136E+02 -.180E+02 -.182E-03 -.311E-02 0.940E-04
0.228E+02 0.222E+02 0.501E+02 -.251E+02 -.342E+02 -.657E+02 0.236E+01 0.124E+02 0.156E+02 -.388E-03 -.359E-03 -.541E-03
-.235E+01 -.523E+02 0.884E+02 0.533E+01 0.636E+02 -.104E+03 -.307E+01 -.114E+02 0.160E+02 -.798E-03 -.256E-02 0.206E-03
0.336E+02 0.323E+02 -.110E+03 -.332E+02 -.425E+02 0.128E+03 -.257E+00 0.106E+02 -.169E+02 -.373E-03 0.206E-02 -.257E-03
0.531E+02 -.206E+01 0.841E+02 -.658E+02 0.323E+01 -.101E+03 0.132E+02 -.116E+01 0.166E+02 0.801E-03 0.818E-03 0.107E-02
0.595E+02 0.164E+02 -.868E+02 -.738E+02 -.217E+02 0.104E+03 0.145E+02 0.543E+01 -.175E+02 0.644E-03 0.736E-03 0.209E-02
-.417E+01 -.679E+02 -.653E+02 0.171E+02 0.765E+02 0.806E+02 -.129E+02 -.841E+01 -.153E+02 -.144E-02 -.113E-02 -.236E-03
-.155E+02 -.818E+02 -.529E+02 0.239E+02 0.934E+02 0.676E+02 -.813E+01 -.116E+02 -.149E+02 0.130E-02 -.614E-03 -.172E-03
0.208E+02 -.218E+02 0.779E+02 -.218E+02 0.280E+02 -.899E+02 0.898E+00 -.664E+01 0.115E+02 -.128E-03 -.425E-03 -.615E-03
-.199E+01 0.925E+02 -.804E+02 0.564E+01 -.104E+03 0.959E+02 -.362E+01 0.120E+02 -.152E+02 0.119E-03 -.968E-03 -.229E-03
0.475E+02 0.414E+02 0.510E+02 -.566E+02 -.467E+02 -.638E+02 0.954E+01 0.549E+01 0.124E+02 -.181E-02 -.648E-03 0.392E-03
0.428E+02 0.728E+01 -.768E+02 -.551E+02 -.347E+01 0.937E+02 0.120E+02 -.355E+01 -.174E+02 0.970E-03 -.143E-02 -.341E-03
-.349E+02 -.122E+02 -.411E+02 0.466E+02 0.839E+01 0.584E+02 -.122E+02 0.364E+01 -.171E+02 -.442E-03 -.280E-02 -.636E-04
-.190E+02 -.323E+02 0.941E+02 0.293E+02 0.319E+02 -.108E+03 -.105E+02 0.356E+00 0.135E+02 -.261E-03 -.153E-02 0.624E-03
-.954E+01 -.124E+02 -.523E+02 0.146E+02 0.220E+02 0.667E+02 -.535E+01 -.102E+02 -.143E+02 -.140E-03 0.250E-02 0.226E-02
0.109E+02 0.623E+02 0.533E+02 -.819E+01 -.757E+02 -.702E+02 -.261E+01 0.138E+02 0.167E+02 -.896E-04 0.231E-02 -.362E-03
0.287E+02 -.353E+02 0.724E+02 -.346E+02 0.458E+02 -.898E+02 0.616E+01 -.111E+02 0.172E+02 0.282E-03 0.300E-02 0.374E-02
0.343E+02 0.216E+02 -.791E+02 -.394E+02 -.326E+02 0.935E+02 0.533E+01 0.109E+02 -.148E+02 -.422E-03 0.378E-03 -.232E-02
0.397E+02 -.441E+02 0.714E+02 -.529E+02 0.549E+02 -.870E+02 0.130E+02 -.110E+02 0.156E+02 0.338E-04 0.983E-03 0.970E-03
0.586E+02 0.509E+02 -.814E+02 -.738E+02 -.643E+02 0.967E+02 0.149E+02 0.138E+02 -.156E+02 0.124E-02 0.193E-02 0.136E-02
-.948E+02 0.709E+02 0.647E+02 0.109E+03 -.834E+02 -.793E+02 -.140E+02 0.126E+02 0.147E+02 0.130E-02 0.593E-03 -.312E-02
-.346E+02 -.109E+02 -.310E+02 0.386E+02 0.220E+02 0.451E+02 -.398E+01 -.112E+02 -.143E+02 0.422E-03 -.288E-03 -.219E-02
0.670E+01 0.613E+02 0.755E+02 -.541E+01 -.742E+02 -.941E+02 -.140E+01 0.136E+02 0.184E+02 0.561E-03 0.540E-03 0.352E-03
0.270E+02 -.169E+02 0.849E+02 -.405E+02 0.254E+02 -.104E+03 0.135E+02 -.864E+01 0.189E+02 0.277E-02 -.158E-02 -.273E-02
0.506E+02 0.222E+02 -.899E+02 -.585E+02 -.331E+02 0.107E+03 0.807E+01 0.111E+02 -.168E+02 0.525E-03 0.167E-02 0.240E-02
0.588E+02 -.310E+02 0.683E+02 -.718E+02 0.404E+02 -.823E+02 0.128E+02 -.968E+01 0.144E+02 -.149E-03 0.444E-03 -.101E-02
0.400E+02 0.500E+02 -.632E+02 -.515E+02 -.630E+02 0.759E+02 0.119E+02 0.133E+02 -.126E+02 0.236E-02 0.353E-04 -.335E-03
-.263E+02 -.138E+02 -.650E+02 0.395E+02 0.237E+02 0.780E+02 -.137E+02 -.102E+02 -.130E+02 0.774E-03 0.116E-02 0.169E-02
-.400E+02 0.523E+02 0.667E+02 0.527E+02 -.603E+02 -.837E+02 -.130E+02 0.802E+01 0.169E+02 0.900E-03 0.131E-03 0.153E-02
-.266E+02 -.457E+02 -.510E+02 0.324E+02 0.588E+02 0.671E+02 -.563E+01 -.130E+02 -.162E+02 0.141E-03 0.130E-02 0.214E-02
-.132E+02 0.663E+02 0.580E+02 0.202E+02 -.791E+02 -.760E+02 -.681E+01 0.127E+02 0.179E+02 -.185E-02 -.126E-02 -.144E-02
0.268E+02 -.180E+02 0.703E+02 -.352E+02 0.254E+02 -.851E+02 0.863E+01 -.767E+01 0.146E+02 0.813E-03 -.183E-02 0.412E-03
0.168E+01 0.153E+02 -.653E+02 0.745E+00 -.255E+02 0.785E+02 -.246E+01 0.108E+02 -.131E+02 -.217E-02 -.257E-02 -.139E-02
0.698E+02 -.286E+02 0.785E+02 -.854E+02 0.361E+02 -.991E+02 0.160E+02 -.760E+01 0.208E+02 -.113E-02 -.230E-02 -.114E-02
0.537E+02 0.360E+02 -.752E+02 -.656E+02 -.458E+02 0.903E+02 0.121E+02 0.101E+02 -.152E+02 0.242E-03 -.170E-02 -.985E-03
-.841E+02 0.334E+02 0.691E+02 0.989E+02 -.432E+02 -.823E+02 -.144E+02 0.103E+02 0.136E+02 0.429E-02 -.945E-03 -.573E-02
-.547E+02 -.376E+02 -.435E+02 0.641E+02 0.467E+02 0.591E+02 -.939E+01 -.935E+01 -.155E+02 0.370E-02 -.195E-03 -.577E-03
-.217E+02 0.643E+02 0.750E+02 0.307E+02 -.816E+02 -.951E+02 -.871E+01 0.166E+02 0.207E+02 -.140E-02 0.263E-02 0.826E-03
0.390E+02 -.159E+02 0.591E+02 -.512E+02 0.211E+02 -.714E+02 0.123E+02 -.570E+01 0.120E+02 0.523E-02 0.269E-02 -.236E-03
-.354E+02 -.153E+02 -.521E+02 0.466E+02 0.571E+01 0.648E+02 -.113E+02 0.100E+02 -.123E+02 -.238E-02 -.266E-02 0.703E-03
0.576E+02 -.509E+02 0.607E+02 -.753E+02 0.594E+02 -.772E+02 0.176E+02 -.881E+01 0.175E+02 -.174E-02 0.866E-04 -.568E-03
0.612E+02 0.272E+02 -.809E+02 -.729E+02 -.371E+02 0.967E+02 0.121E+02 0.101E+02 -.155E+02 0.152E-02 0.996E-03 0.991E-03
-.404E+02 0.611E+02 0.513E+02 0.515E+02 -.760E+02 -.628E+02 -.116E+02 0.149E+02 0.108E+02 0.184E-02 0.363E-02 0.467E-02
0.131E+02 -.769E+02 -.772E+02 -.169E+02 0.918E+02 0.972E+02 0.385E+01 -.150E+02 -.202E+02 -.775E-03 -.200E-02 0.157E-03
0.261E+02 0.331E+02 0.593E+02 -.346E+02 -.446E+02 -.719E+02 0.867E+01 0.116E+02 0.125E+02 -.908E-03 0.322E-02 -.271E-02
-.436E+02 -.472E+02 0.857E+02 0.565E+02 0.560E+02 -.994E+02 -.131E+02 -.958E+01 0.130E+02 -.155E-03 0.884E-03 0.837E-03
-.156E+02 0.494E+02 -.739E+02 0.203E+02 -.611E+02 0.905E+02 -.476E+01 0.126E+02 -.159E+02 -.971E-03 0.151E-02 -.285E-02
0.311E+02 -.775E+01 0.873E+02 -.416E+02 0.772E+01 -.104E+03 0.112E+02 0.226E+00 0.161E+02 -.138E-02 0.173E-02 0.135E-02
0.441E+02 -.218E+02 -.592E+02 -.564E+02 0.273E+02 0.759E+02 0.123E+02 -.547E+01 -.171E+02 0.260E-03 0.189E-02 0.493E-03
-.499E+02 -.780E+01 -.908E+02 0.646E+02 0.651E+01 0.111E+03 -.154E+02 0.147E+01 -.197E+02 -.259E-02 0.244E-02 -.741E-03
-.291E+02 -.887E+01 0.702E+02 0.425E+02 0.683E+01 -.874E+02 -.140E+02 0.186E+01 0.170E+02 -.253E-02 0.411E-03 -.569E-03
0.137E+02 -.644E+02 -.770E+02 -.177E+02 0.783E+02 0.923E+02 0.431E+01 -.138E+02 -.157E+02 -.320E-02 -.292E-03 0.849E-03
-.170E+02 -.444E+02 0.491E+02 0.256E+02 0.560E+02 -.607E+02 -.895E+01 -.117E+02 0.115E+02 -.167E-02 0.253E-03 -.108E-02
-.170E+02 0.980E+02 -.778E+02 0.224E+02 -.112E+03 0.927E+02 -.571E+01 0.139E+02 -.148E+02 -.587E-03 -.805E-03 0.184E-02
0.329E+02 0.639E+02 0.423E+02 -.428E+02 -.710E+02 -.557E+02 0.102E+02 0.708E+01 0.131E+02 0.369E-04 0.495E-03 0.108E-02
0.307E+02 -.172E+02 -.749E+02 -.396E+02 0.283E+02 0.909E+02 0.883E+01 -.109E+02 -.163E+02 -.497E-03 -.376E-03 0.970E-03
-.518E+02 0.242E+00 -.344E+02 0.646E+02 -.731E+01 0.516E+02 -.132E+02 0.696E+01 -.171E+02 -.425E-03 -.908E-03 0.602E-03
0.533E+00 -.588E+02 0.960E+02 0.680E+01 0.647E+02 -.111E+03 -.808E+01 -.626E+01 0.143E+02 -.107E-03 -.133E-02 0.100E-02
0.193E+02 -.580E+01 -.356E+02 -.256E+02 0.148E+02 0.460E+02 0.641E+01 -.960E+01 -.101E+02 0.101E-02 0.223E-02 0.203E-02
-.193E+02 0.321E+02 0.911E+02 0.266E+02 -.428E+02 -.109E+03 -.724E+01 0.104E+02 0.180E+02 -.470E-03 0.160E-03 -.420E-02
0.687E+01 -.473E+02 0.531E+02 -.941E+01 0.618E+02 -.701E+02 0.235E+01 -.146E+02 0.168E+02 0.408E-04 0.937E-03 0.353E-02
0.406E+02 0.529E+02 -.418E+02 -.461E+02 -.660E+02 0.574E+02 0.541E+01 0.128E+02 -.159E+02 -.228E-02 -.392E-02 -.472E-02
0.681E+02 -.364E+02 0.641E+02 -.812E+02 0.478E+02 -.755E+02 0.128E+02 -.116E+02 0.116E+02 0.692E-04 -.205E-02 -.179E-02
-.303E+02 -.302E+01 -.811E+02 0.421E+02 0.881E+01 0.973E+02 -.122E+02 -.589E+01 -.159E+02 -.153E-02 -.124E-02 -.338E-02
-.226E+02 0.409E+02 0.650E+02 0.382E+02 -.474E+02 -.832E+02 -.155E+02 0.661E+01 0.184E+02 -.163E-02 0.101E-02 -.240E-02
0.508E+02 -.566E+01 -.494E+02 -.599E+02 0.166E+02 0.618E+02 0.904E+01 -.115E+02 -.120E+02 -.855E-03 0.115E-02 -.243E-02
-.266E+02 0.487E+02 0.645E+02 0.317E+02 -.605E+02 -.815E+02 -.537E+01 0.125E+02 0.168E+02 -.191E-02 -.221E-02 0.335E-02
0.110E+02 -.388E+02 0.735E+02 -.127E+02 0.514E+02 -.907E+02 0.176E+01 -.130E+02 0.171E+02 -.286E-02 -.121E-02 -.214E-02
0.181E+02 0.403E+02 -.789E+02 -.263E+02 -.510E+02 0.963E+02 0.839E+01 0.110E+02 -.171E+02 -.283E-02 -.265E-03 0.472E-02
0.424E+02 -.347E+02 0.513E+02 -.560E+02 0.448E+02 -.638E+02 0.132E+02 -.104E+02 0.129E+02 -.321E-02 -.231E-02 0.896E-03
0.387E+02 0.524E+02 -.565E+02 -.504E+02 -.637E+02 0.695E+02 0.123E+02 0.114E+02 -.128E+02 -.452E-02 -.971E-03 0.114E-02
-.500E+02 -.764E+01 -.922E+02 0.620E+02 0.158E+02 0.110E+03 -.131E+02 -.824E+01 -.175E+02 -.579E-03 -.494E-05 0.266E-02
-.461E+02 0.461E+02 0.722E+02 0.618E+02 -.505E+02 -.920E+02 -.160E+02 0.435E+01 0.201E+02 0.407E-03 0.714E-03 0.138E-02
-.344E+02 -.157E+02 -.102E+03 0.410E+02 0.279E+02 0.122E+03 -.679E+01 -.125E+02 -.200E+02 -.141E-02 -.882E-03 0.174E-02
-.500E+01 0.528E+02 0.752E+02 0.759E+01 -.653E+02 -.925E+02 -.260E+01 0.126E+02 0.175E+02 -.294E-02 0.247E-04 -.634E-02
0.546E+01 -.319E+02 0.703E+02 -.744E+01 0.433E+02 -.854E+02 0.219E+01 -.119E+02 0.150E+02 -.110E-02 -.171E-02 0.765E-03
-.176E+02 0.244E+02 -.678E+02 0.219E+02 -.355E+02 0.826E+02 -.435E+01 0.117E+02 -.145E+02 -.252E-02 0.625E-03 -.488E-02
0.423E+02 -.318E+02 0.676E+02 -.581E+02 0.394E+02 -.855E+02 0.160E+02 -.768E+01 0.182E+02 -.458E-03 -.132E-02 -.374E-02
0.418E+02 0.290E+02 -.799E+02 -.545E+02 -.364E+02 0.957E+02 0.128E+02 0.752E+01 -.158E+02 -.236E-02 -.112E-02 -.310E-02
-.424E+02 -.411E+02 -.692E+02 0.571E+02 0.522E+02 0.848E+02 -.148E+02 -.114E+02 -.156E+02 -.619E-02 -.114E-02 -.212E-02
-.116E+02 0.483E+02 0.667E+02 0.232E+02 -.591E+02 -.800E+02 -.117E+02 0.108E+02 0.130E+02 -.482E-02 -.602E-03 -.299E-02
-.879E+01 -.399E+02 -.699E+02 0.124E+02 0.521E+02 0.880E+02 -.377E+01 -.126E+02 -.183E+02 -.484E-02 -.214E-03 0.196E-03
-.220E+02 0.400E+02 0.767E+02 0.233E+02 -.556E+02 -.949E+02 -.105E+01 0.155E+02 0.186E+02 -.371E-02 0.239E-02 0.430E-02
0.105E+02 -.436E+02 0.701E+02 -.127E+02 0.540E+02 -.857E+02 0.227E+01 -.109E+02 0.154E+02 -.493E-02 -.379E-03 -.746E-05
-.482E+02 -.448E+01 -.500E+02 0.581E+02 -.670E+01 0.642E+02 -.986E+01 0.117E+02 -.136E+02 -.179E-02 0.583E-03 0.375E-02
0.394E+02 -.427E+02 0.506E+02 -.547E+02 0.480E+02 -.667E+02 0.152E+02 -.549E+01 0.170E+02 -.262E-02 0.281E-02 0.321E-02
0.332E+02 -.675E+01 -.709E+02 -.441E+02 0.389E+01 0.858E+02 0.111E+02 0.286E+01 -.148E+02 -.328E-02 0.670E-03 0.207E-02
-.469E+02 -.432E+02 -.599E+02 0.608E+02 0.562E+02 0.724E+02 -.139E+02 -.130E+02 -.125E+02 -.265E-02 0.573E-03 0.469E-02
-.809E+01 0.499E+02 0.549E+02 0.191E+02 -.613E+02 -.683E+02 -.117E+02 0.110E+02 0.128E+02 -.633E-03 0.105E-02 0.396E-02
-.105E+02 -.622E+02 -.720E+02 0.822E+01 0.749E+02 0.897E+02 0.240E+01 -.128E+02 -.178E+02 0.114E-02 -.151E-02 -.227E-02
-.563E+02 0.281E+02 0.422E+02 0.621E+02 -.377E+02 -.556E+02 -.571E+01 0.999E+01 0.131E+02 0.166E-02 0.489E-03 -.817E-03
-.310E+02 -.612E+02 0.885E+02 0.384E+02 0.762E+02 -.104E+03 -.777E+01 -.146E+02 0.162E+02 -.702E-04 -.265E-02 -.860E-03
-.654E+00 0.538E+02 -.751E+02 -.509E+01 -.641E+02 0.911E+02 0.584E+01 0.107E+02 -.156E+02 0.410E-03 0.164E-02 -.777E-03
0.300E+02 -.358E+02 0.677E+02 -.425E+02 0.444E+02 -.804E+02 0.132E+02 -.870E+01 0.124E+02 -.858E-03 0.122E-02 0.173E-02
0.320E+02 0.352E+02 -.584E+02 -.444E+02 -.441E+02 0.745E+02 0.128E+02 0.888E+01 -.159E+02 0.306E-03 0.228E-02 0.410E-04
-.928E+02 -.422E+02 -.727E+02 0.108E+03 0.498E+02 0.867E+02 -.154E+02 -.768E+01 -.142E+02 0.365E-02 0.292E-02 -.111E-02
-.481E+02 -.170E+02 0.678E+02 0.594E+02 0.177E+02 -.835E+02 -.117E+02 -.835E+00 0.154E+02 0.916E-03 0.348E-02 -.198E-02
-.503E+01 -.589E+02 -.830E+02 0.291E+01 0.699E+02 0.971E+02 0.222E+01 -.112E+02 -.140E+02 0.174E-02 0.415E-02 0.131E-02
-.385E+02 -.236E+02 0.384E+02 0.465E+02 0.340E+02 -.489E+02 -.819E+01 -.106E+02 0.106E+02 0.170E-02 0.235E-02 -.538E-03
-.200E+02 0.103E+03 -.777E+02 0.233E+02 -.117E+03 0.944E+02 -.321E+01 0.144E+02 -.164E+02 -.228E-03 -.236E-02 0.364E-03
0.270E+02 0.290E+02 0.553E+02 -.370E+02 -.257E+02 -.685E+02 0.109E+02 -.349E+01 0.125E+02 0.119E-03 -.138E-02 -.369E-03
0.179E+02 -.652E+01 -.793E+02 -.284E+02 0.186E+02 0.964E+02 0.106E+02 -.123E+02 -.176E+02 0.115E-02 -.888E-03 0.790E-03
-.544E+02 -.882E+01 -.494E+02 0.664E+02 0.530E+01 0.678E+02 -.128E+02 0.343E+01 -.181E+02 0.399E-03 -.180E-02 0.945E-03
-.213E+02 -.413E+02 0.104E+03 0.305E+02 0.444E+02 -.120E+03 -.993E+01 -.329E+01 0.152E+02 0.174E-02 -.178E-03 0.267E-02
-.950E+01 -.256E+02 -.557E+02 0.103E+02 0.367E+02 0.715E+02 -.883E+00 -.120E+02 -.157E+02 0.106E-03 0.290E-02 0.245E-02
-.352E+02 0.497E+02 0.753E+02 0.391E+02 -.616E+02 -.899E+02 -.397E+01 0.120E+02 0.146E+02 0.518E-03 0.128E-02 -.315E-02
0.161E+02 -.341E+02 0.739E+02 -.211E+02 0.447E+02 -.901E+02 0.501E+01 -.110E+02 0.160E+02 0.114E-03 0.104E-02 0.454E-02
0.665E+01 0.454E+02 -.582E+02 -.138E+02 -.572E+02 0.752E+02 0.746E+01 0.121E+02 -.171E+02 0.240E-02 -.455E-02 -.514E-02
0.322E+02 -.308E+02 0.664E+02 -.438E+02 0.408E+02 -.785E+02 0.123E+02 -.102E+02 0.116E+02 0.450E-03 -.202E-03 0.356E-03
0.336E+02 0.408E+02 -.437E+02 -.465E+02 -.510E+02 0.561E+02 0.130E+02 0.105E+02 -.125E+02 0.615E-03 -.189E-02 -.487E-03
-.625E+02 0.137E+01 -.783E+02 0.758E+02 0.477E+01 0.946E+02 -.135E+02 -.629E+01 -.162E+02 0.187E-02 -.181E-02 -.362E-02
-.580E+02 0.381E+02 0.767E+02 0.743E+02 -.438E+02 -.955E+02 -.166E+02 0.552E+01 0.189E+02 0.121E-02 -.511E-03 -.497E-02
0.318E+02 -.112E+02 -.606E+02 -.417E+02 0.241E+02 0.745E+02 0.996E+01 -.133E+02 -.139E+02 0.151E-02 -.314E-02 -.187E-02
-.245E+02 0.453E+02 0.556E+02 0.294E+02 -.567E+02 -.713E+02 -.517E+01 0.119E+02 0.157E+02 0.786E-03 -.128E-02 0.612E-03
0.948E+01 -.395E+02 0.764E+02 -.141E+02 0.529E+02 -.959E+02 0.488E+01 -.138E+02 0.194E+02 0.111E-02 -.532E-02 -.472E-02
0.414E+02 0.183E+02 -.985E+02 -.517E+02 -.271E+02 0.116E+03 0.106E+02 0.910E+01 -.174E+02 0.249E-02 0.252E-02 0.445E-02
0.310E+02 -.409E+02 0.509E+02 -.436E+02 0.525E+02 -.658E+02 0.133E+02 -.115E+02 0.149E+02 0.397E-02 -.233E-02 0.577E-03
0.257E+02 0.483E+02 -.772E+02 -.373E+02 -.609E+02 0.901E+02 0.124E+02 0.127E+02 -.125E+02 0.202E-02 -.356E-02 0.306E-02
-.477E+02 -.247E+02 -.729E+02 0.607E+02 0.351E+02 0.879E+02 -.133E+02 -.108E+02 -.151E+02 -.844E-03 0.143E-03 0.346E-02
-.460E+02 0.404E+02 0.523E+02 0.594E+02 -.472E+02 -.675E+02 -.137E+02 0.681E+01 0.153E+02 -.919E-03 -.781E-03 0.242E-02
-.511E+02 -.429E+02 -.387E+02 0.583E+02 0.568E+02 0.531E+02 -.700E+01 -.132E+02 -.150E+02 0.197E-03 -.102E-02 0.990E-03
-.274E+02 0.352E+02 0.762E+02 0.302E+02 -.466E+02 -.928E+02 -.281E+01 0.119E+02 0.165E+02 0.398E-02 -.119E-02 -.568E-02
0.106E+02 -.201E+02 0.815E+02 -.193E+02 0.287E+02 -.988E+02 0.873E+01 -.881E+01 0.173E+02 0.141E-02 -.805E-03 0.633E-03
0.283E+02 0.806E+00 -.735E+02 -.401E+02 -.718E+01 0.908E+02 0.118E+02 0.665E+01 -.173E+02 0.401E-02 0.152E-02 -.451E-02
0.374E+02 -.394E+02 0.541E+02 -.501E+02 0.493E+02 -.677E+02 0.128E+02 -.101E+02 0.140E+02 0.287E-02 -.116E-02 -.314E-02
0.220E+02 0.328E+02 -.526E+02 -.342E+02 -.426E+02 0.651E+02 0.126E+02 0.980E+01 -.126E+02 0.149E-02 -.255E-03 -.525E-02
-.586E+02 -.312E+02 -.744E+02 0.724E+02 0.380E+02 0.912E+02 -.141E+02 -.688E+01 -.168E+02 0.542E-02 -.139E-02 -.490E-02
-.404E+02 0.293E+02 0.728E+02 0.522E+02 -.381E+02 -.880E+02 -.123E+02 0.886E+01 0.148E+02 -.279E-03 -.237E-02 -.558E-02
-.168E+02 -.519E+02 -.885E+02 0.198E+02 0.653E+02 0.106E+03 -.310E+01 -.135E+02 -.180E+02 0.320E-03 -.221E-02 0.332E-03
-.256E+02 0.499E+02 0.640E+02 0.323E+02 -.627E+02 -.833E+02 -.667E+01 0.136E+02 0.187E+02 0.310E-02 0.190E-02 0.666E-02
-.756E+00 -.593E+02 0.692E+02 -.517E+00 0.717E+02 -.881E+02 0.140E+01 -.131E+02 0.189E+02 0.737E-03 0.291E-02 -.420E-03
-.180E+02 -.379E+01 -.541E+02 0.225E+02 -.686E+01 0.689E+02 -.452E+01 0.109E+02 -.144E+02 0.116E-02 0.317E-03 0.368E-02
0.443E+02 -.935E+02 0.586E+02 -.571E+02 0.109E+03 -.761E+02 0.134E+02 -.150E+02 0.179E+02 0.447E-02 0.278E-02 0.175E-02
0.367E+02 0.108E+02 -.726E+02 -.476E+02 -.176E+02 0.851E+02 0.113E+02 0.682E+01 -.120E+02 0.304E-02 0.411E-02 0.523E-02
-.789E+02 0.541E+02 0.523E+02 0.913E+02 -.665E+02 -.635E+02 -.129E+02 0.124E+02 0.106E+02 0.130E-02 0.230E-02 0.656E-02
0.120E+02 -.174E+02 0.245E+02 -.144E+02 0.200E+02 -.244E+02 0.208E+01 -.182E+01 -.253E+00 0.161E-02 -.350E-04 -.504E-03
0.263E+01 -.233E+02 0.184E+02 0.343E+00 0.260E+02 -.184E+02 -.186E+01 -.229E+01 -.196E+00 -.980E-03 -.616E-03 -.441E-04
0.197E+02 0.152E+02 -.218E+02 -.221E+02 -.184E+02 0.216E+02 0.210E+01 0.231E+01 0.372E+00 -.131E-03 0.394E-03 -.188E-02
0.652E+01 0.938E+01 -.285E+02 -.777E+01 -.134E+02 0.294E+02 0.126E+01 0.326E+01 0.222E-01 -.225E-05 0.782E-03 -.254E-02
0.136E+02 0.843E+01 -.320E+02 -.145E+02 -.125E+02 0.335E+02 0.797E+00 0.303E+01 -.688E+00 -.990E-03 0.812E-03 0.112E-02
-.231E+01 -.162E+02 0.254E+02 0.544E+01 0.184E+02 -.256E+02 -.264E+01 -.205E+01 -.353E+00 -.122E-02 0.519E-03 0.164E-02
-.562E+01 -.603E+01 -.256E+02 0.718E+01 0.991E+01 0.267E+02 -.166E+01 -.303E+01 -.104E+00 -.844E-03 -.352E-03 -.194E-02
-.626E+01 -.176E+02 0.221E+02 0.895E+01 0.208E+02 -.214E+02 -.202E+01 -.261E+01 -.932E+00 0.722E-03 -.286E-03 0.101E-02
0.203E+01 0.599E+01 -.254E+02 -.346E+01 -.899E+01 0.259E+02 0.119E+01 0.486E+01 -.124E+01 0.625E-03 0.932E-03 0.151E-02
0.289E+01 0.330E+02 -.346E+01 -.318E+01 -.382E+02 0.575E+01 -.271E+00 0.496E+01 -.237E+01 0.612E-03 0.179E-03 -.296E-03
0.431E+02 -.477E+01 -.492E+01 -.489E+02 0.493E+01 0.706E+01 0.518E+01 0.347E+00 -.219E+01 -.890E-04 -.259E-03 -.231E-04
0.586E+01 -.393E+02 0.463E+01 -.614E+01 0.449E+02 -.659E+01 -.171E+00 -.512E+01 0.210E+01 -.124E-04 0.302E-04 -.473E-03
0.123E+02 -.369E+02 0.929E+01 -.135E+02 0.427E+02 -.121E+02 0.715E+00 -.497E+01 0.270E+01 0.417E-04 -.260E-03 -.379E-03
0.214E+02 -.353E+02 0.141E+02 -.232E+02 0.410E+02 -.175E+02 0.124E+01 -.474E+01 0.311E+01 -.151E-03 -.150E-03 0.348E-03
0.396E+02 -.634E+01 -.419E+01 -.448E+02 0.663E+01 0.636E+01 0.488E+01 0.216E+00 -.237E+01 -.272E-03 0.297E-04 0.327E-03
-.112E+02 0.387E+02 0.121E+02 0.123E+02 -.446E+02 -.149E+02 -.643E+00 0.498E+01 0.278E+01 -.141E-03 0.692E-03 0.302E-03
0.417E+02 0.397E+00 -.104E+00 -.471E+02 -.787E+00 0.172E+01 0.514E+01 0.777E+00 -.167E+01 0.655E-04 0.411E-05 0.451E-03
0.145E+02 -.303E+02 0.869E+01 -.151E+02 0.326E+02 -.962E+01 0.577E+00 -.374E+01 0.209E+01 0.255E-03 -.304E-03 0.101E-02
-.138E+02 0.679E+00 0.336E+02 0.167E+02 -.110E+01 -.377E+02 -.342E+01 0.741E+00 0.396E+01 0.205E-03 -.264E-03 -.203E-03
0.544E+01 0.125E+02 0.324E+02 -.570E+01 -.157E+02 -.369E+02 0.436E+00 0.352E+01 0.413E+01 -.219E-03 -.206E-03 -.606E-04
-.114E+02 0.168E+00 -.347E+02 0.145E+02 0.112E+00 0.390E+02 -.343E+01 -.493E+00 -.407E+01 -.107E-03 0.966E-04 -.417E-03
-.161E+02 -.110E+02 -.319E+02 0.189E+02 0.122E+02 0.353E+02 -.343E+01 -.148E+01 -.355E+01 -.435E-03 0.113E-03 -.408E-03
-.157E+02 -.141E+02 -.311E+02 0.189E+02 0.160E+02 0.346E+02 -.366E+01 -.198E+01 -.338E+01 -.892E-04 0.387E-04 0.443E-03
0.628E+01 0.129E+02 0.335E+02 -.685E+01 -.157E+02 -.373E+02 0.834E+00 0.327E+01 0.393E+01 -.495E-03 0.109E-03 0.239E-03
0.159E+02 0.831E+01 -.309E+02 -.188E+02 -.948E+01 0.343E+02 0.353E+01 0.140E+01 -.352E+01 0.567E-04 0.519E-04 -.728E-03
-.180E+01 0.127E+02 0.388E+02 0.215E+01 -.159E+02 -.438E+02 -.165E+00 0.317E+01 0.452E+01 0.461E-03 0.127E-03 0.295E-03
-.156E+02 -.123E+02 -.305E+02 0.187E+02 0.140E+02 0.341E+02 -.362E+01 -.186E+01 -.345E+01 0.348E-04 0.321E-04 0.807E-04
-----------------------------------------------------------------------------------------------
-.285E+02 0.256E+02 -.135E+02 0.155E-11 0.215E-12 -.102E-11 0.284E+02 -.256E+02 0.136E+02 -.715E-02 -.376E-03 -.503E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47742 1.33280 0.19990 -0.014620 0.037527 -0.337532
4.09758 0.99905 5.50830 0.294671 -0.333539 -0.258159
1.08913 3.96262 1.86155 -0.226817 -0.027146 0.053328
3.54209 3.43147 3.62395 0.097327 -0.157731 -0.206454
1.73124 1.34238 7.46977 -0.623248 -0.155618 0.545349
3.94322 0.77726 13.10239 0.305403 0.014580 -0.378768
0.96013 3.93228 9.22102 -0.413329 -0.124807 0.895462
3.37678 3.39289 11.07562 0.001879 -0.276763 0.331016
1.67661 6.42820 -0.04994 -0.058381 0.072797 -0.140190
4.09455 5.96275 5.33332 -0.217429 -0.106578 -0.000768
0.95798 8.80690 1.80961 -0.462778 -0.280502 0.789410
3.43422 8.35838 3.47795 0.441859 -0.142688 0.476485
1.45423 6.39430 7.34151 0.112600 0.155640 -0.618414
4.08943 5.95060 12.73780 -0.202630 -0.688467 0.223912
0.86091 8.75040 9.12640 -0.302490 0.250222 0.385884
3.36656 8.31149 10.90883 0.118916 -0.396596 -0.363198
1.40571 11.27570 0.01121 0.473350 0.536424 0.508353
4.04845 10.80068 5.36725 0.278041 -0.089431 0.190741
0.76473 13.65149 1.98491 -0.031961 0.017423 0.098202
3.38639 13.22474 3.62558 -0.036149 0.202676 -0.206099
1.46290 11.23832 7.38342 0.047741 0.376708 -0.399813
3.99283 10.73412 12.74293 0.318800 0.217011 -0.249906
1.07616 13.65437 9.32838 -0.004325 0.586011 0.134737
3.60871 13.12389 11.04875 -0.292487 0.823945 -1.410601
6.45195 1.40295 0.18731 0.513686 0.433239 0.324641
8.90815 1.00682 5.56898 0.363056 0.014182 -0.254059
6.00107 4.02517 1.78685 -0.151343 0.513892 0.548834
8.39885 3.48716 3.69877 -0.236306 -0.371868 0.091267
6.51576 1.50910 7.38153 0.366464 -0.228917 0.645354
8.81554 0.79697 13.03280 0.406636 -0.145950 -0.295541
5.88421 4.00770 9.19901 -0.256611 -0.191361 0.149237
8.25240 3.48292 11.10392 -0.051300 -0.262194 0.450652
6.46310 6.49987 14.52333 0.567718 -0.278658 -0.189544
8.96054 5.93099 5.51098 0.056124 -0.489418 -0.372256
5.82580 8.87920 1.63948 0.158156 0.251639 0.131044
8.35703 8.34255 3.71105 -0.190890 0.266579 -0.641122
6.40677 6.39839 7.23456 0.586892 0.349785 -0.642092
9.01986 5.91895 12.89371 0.646746 -0.410957 -0.232835
5.86376 8.80340 9.11419 0.342998 0.473436 0.286066
8.28731 8.30162 11.02662 -0.090090 -0.346355 -0.786835
6.38000 11.33788 -0.08187 0.381881 0.541690 0.964713
8.84546 10.80831 5.51541 0.311524 0.399287 0.374326
5.76193 13.73457 1.89149 -0.032748 -0.206340 -0.045336
8.21439 13.26304 3.73675 -0.060454 0.006613 -0.586127
6.43183 11.27883 7.32894 0.325031 0.274704 0.341396
8.78387 10.75115 12.82223 0.155749 0.144346 -0.072707
5.90091 13.77375 9.17771 0.276455 -0.154146 -0.014227
8.42365 13.18066 10.99611 -0.067927 0.178626 -0.886330
11.29261 1.41353 0.13961 0.652708 -0.366844 -0.223740
13.79924 0.81608 5.56173 0.057207 -0.017660 0.312515
10.94118 3.89492 1.91706 -0.223910 0.244997 -0.751006
13.36179 3.38148 3.75708 -0.110690 -0.164379 -0.023376
11.41790 1.59259 7.38572 -0.108858 -0.114738 0.285312
13.71210 0.86549 13.02577 0.260143 0.085687 0.054395
10.73590 4.07534 9.26945 0.374189 -0.110955 0.129936
13.14133 3.62876 11.12044 -0.256043 -0.518514 0.191693
11.45234 6.41129 0.06408 -0.320492 0.244764 -0.212345
13.73425 5.84778 5.61905 -0.202921 -0.100521 -0.667652
10.79883 8.87347 1.86368 0.378724 -0.761762 0.587323
13.24209 8.30164 3.72044 -0.511816 -0.106453 0.205288
11.25362 6.46967 7.37047 0.387185 0.272080 -0.175175
13.90328 5.99863 12.93461 -0.108682 -0.363643 -0.099964
10.71748 8.86770 9.17064 0.269789 0.311183 0.077724
13.17986 8.35558 11.00429 -0.724360 -0.544447 -0.197130
11.18803 11.30886 -0.01234 0.149226 0.096391 0.830567
13.73773 10.74515 5.55250 -0.605164 -0.560671 0.083476
10.54721 13.69542 1.85727 -0.180768 -0.143915 0.169053
12.98392 13.17657 3.76289 -0.097721 0.007120 -0.434356
11.30495 11.28084 7.34407 0.274082 0.568765 0.590820
13.80275 10.80491 12.75350 -0.070338 -0.437975 0.557050
10.83065 13.75476 9.12923 -0.002526 0.207255 -0.503867
13.33599 13.23989 10.98599 -0.216067 -0.519809 -0.415386
1.06996 0.46288 1.51490 0.205047 -0.158220 -0.182866
3.77567 1.91452 4.19953 0.121812 0.290353 -0.000042
1.35577 2.90553 0.63061 -0.089380 -0.058790 0.128913
3.81504 4.41323 4.87913 0.089831 0.409957 0.381680
4.44948 3.75100 2.28883 0.473766 0.015386 0.043625
1.98912 3.56695 3.16232 0.215397 0.092758 -0.135509
3.25824 1.38184 6.85752 -0.000126 0.126652 0.073309
1.62923 0.38318 8.82573 0.237779 -0.009124 -0.127046
1.29748 2.83088 8.06252 -0.016410 -0.458073 -0.455864
3.82373 4.37655 12.31203 0.029261 0.449454 0.346988
4.40369 3.56321 9.79558 0.466628 0.116245 -0.436758
1.88210 3.76109 10.56085 -0.253495 0.260100 -0.507397
3.00900 0.92966 -0.28034 -0.548915 -0.189366 0.225538
0.52476 1.09227 13.59759 -0.219393 -0.105560 -0.188630
1.51165 5.43902 1.24850 -0.268546 -0.681815 0.082008
3.86789 6.84240 3.95563 0.133194 0.401507 -0.121180
1.17051 7.89696 0.48396 0.281334 -0.551830 -0.229000
3.62512 9.30534 4.83105 0.210621 -0.053379 -0.377268
4.25499 8.89544 2.15861 -0.210805 -0.099376 0.042927
1.88529 8.26312 3.05002 -0.292092 0.444623 -0.287030
0.55806 5.80770 6.10045 0.249432 0.207966 0.144823
1.30241 5.40157 8.62773 0.047192 -0.118120 -0.158762
3.77424 6.79671 11.39399 -0.110524 0.670999 -0.241873
0.81353 7.82361 7.80971 0.001689 -0.176631 0.083470
3.49227 9.25170 12.24886 0.194839 0.171572 -0.027121
4.31405 8.79145 9.64054 -0.208335 -0.257522 0.403381
1.83531 8.22068 10.33190 0.340371 0.237745 0.101062
3.21531 6.44063 14.06026 -0.421572 -0.294942 0.030855
0.74245 6.02354 13.40521 -0.276640 0.035010 0.017631
1.32765 10.30993 1.33665 0.157637 0.096039 -0.163211
3.89038 11.73549 4.02577 0.141620 -0.096641 -0.069447
0.82640 12.71156 0.64803 0.231229 -0.293508 -0.151069
3.76738 14.18897 4.92241 -0.028361 0.683678 0.143764
4.16081 13.65767 2.25763 0.402894 -0.076999 0.215071
1.78110 13.20063 3.21884 0.234291 0.332982 -0.117022
0.54893 10.74667 6.08327 0.417936 0.502968 0.443947
1.39502 10.20289 8.63220 0.049741 -0.170138 0.042407
4.02028 11.59775 11.31447 0.222948 -0.758505 0.604849
0.96299 12.65317 8.06856 0.116790 -0.448558 -0.344552
4.03818 13.97592 12.38966 -0.118333 0.442224 0.483952
4.34964 13.67909 9.66710 -0.171180 -0.322902 1.012608
1.99727 13.15686 10.60535 0.318637 0.254767 0.172733
0.57093 10.66594 13.47603 -0.537362 0.018573 -0.631843
6.02275 0.57078 1.51356 0.102297 -0.145079 -0.170002
8.44435 1.96215 4.31585 0.137734 0.111730 -0.108532
6.52169 2.97480 0.67948 -0.112853 -0.839631 -0.679742
8.77155 4.39129 4.97703 -0.022540 0.822431 0.652865
9.38179 3.68544 2.41763 0.659416 0.190186 -0.411947
6.90284 3.89694 3.16344 -0.089214 0.028883 -0.449026
8.07092 1.22203 6.94930 -0.685339 0.185461 0.065865
5.65365 1.20231 6.02793 -0.636500 -0.177115 -0.318919
6.11219 0.57807 8.67561 0.257387 -0.003322 -0.375372
6.39969 3.02237 7.98905 -0.312215 -0.083062 -0.043806
8.76739 4.37258 12.39137 -0.237955 0.187183 0.031880
9.27812 3.60381 9.82904 0.227038 -0.049774 -0.244116
6.82839 4.03813 10.52240 -0.094515 0.187555 -0.291985
7.93025 0.91346 -0.31573 -0.339639 -0.106984 0.112686
5.44019 1.24554 13.64467 -0.746138 -0.381492 -0.397505
6.09099 5.51175 1.05512 0.059420 -0.642572 0.297959
8.83601 6.86899 4.19481 0.037118 -0.218636 0.313265
6.07795 8.01169 0.25928 -0.190215 -0.006271 -0.073922
8.46255 9.31149 5.03906 -0.173451 -0.331393 -0.296930
9.28988 8.89736 2.47084 -0.324625 -0.203598 0.181521
7.99370 6.29596 6.78173 -0.423494 -0.102006 0.320345
5.66072 6.03175 5.82276 0.104088 0.137026 0.114839
5.91657 5.48928 8.48351 -0.116634 -0.609457 0.340493
8.78036 6.81663 11.54388 -0.233198 0.660531 -0.154252
6.07333 7.92185 7.75805 0.109288 -0.360878 -0.192494
8.32867 9.25323 12.34241 0.179442 0.393113 0.319009
9.20720 8.83702 9.76742 -0.372571 -0.238621 0.434508
6.75901 8.26796 10.37995 0.538679 0.057007 0.162448
8.07763 6.39713 14.13459 -1.086650 -0.080753 0.342060
5.66631 6.11566 13.14855 -0.279720 -0.031213 0.270230
6.26700 10.41682 1.27135 -0.161518 -0.322518 -0.227725
8.59241 11.75057 4.20328 -0.020350 0.004548 0.202484
5.99737 12.85089 0.51588 0.213113 -0.507841 -0.168327
8.64993 14.20429 4.99314 -0.016387 0.680003 0.327781
8.99725 13.67170 2.36333 0.204849 -0.059725 0.313834
6.63651 13.31777 3.22436 0.068272 0.102663 0.039051
7.98051 11.31220 6.81300 -0.212310 -0.260823 -0.063948
5.57553 10.76904 6.02636 -0.151701 0.011357 -0.270052
6.24020 10.34570 8.66693 -0.124154 -0.421607 -0.191966
8.64188 11.62680 11.42649 0.162495 -0.162687 0.399905
6.08572 12.80488 7.87286 0.097714 -0.535793 -0.261164
8.85363 14.00748 12.33232 -0.005358 0.505145 0.607277
9.29024 13.61238 9.64976 -0.103870 -0.214924 0.887123
6.86624 13.42008 10.46722 0.253746 0.011895 0.055723
7.88575 11.36346 14.04115 -0.026901 -0.056228 -0.053171
5.50711 10.76188 13.41299 -0.666457 -0.328379 -0.561622
10.87849 0.50682 1.42378 0.158847 -0.108146 -0.010730
13.73815 1.87378 4.30148 0.078702 0.454693 -0.290656
11.29075 2.96180 0.60091 -0.392673 0.373570 0.406278
13.40113 4.34144 5.06040 0.093915 0.463647 0.405820
14.27621 3.89051 2.47954 0.681417 -0.063980 -0.258107
11.82403 3.43198 3.18759 0.417049 0.004651 0.136834
12.95839 1.41075 6.85885 -0.082897 -0.108097 -0.168556
10.45369 1.31931 6.07919 -0.421386 -0.101737 -0.256186
11.08051 0.56777 8.62602 0.105620 -0.197389 0.118716
11.26621 3.08626 8.06425 -0.199572 -0.170048 0.021206
13.59619 4.46156 12.44458 0.046438 0.336308 0.337756
14.14103 3.84383 9.83771 0.929156 -0.183565 -0.651571
11.67072 4.15497 10.61790 0.079207 -0.198946 -0.449834
12.82741 1.02383 -0.34243 -0.808366 -0.082623 0.360455
10.34326 1.19347 13.55503 -0.713383 -0.261079 -0.461681
11.23016 5.43963 1.37172 -0.061145 -0.861000 0.102064
13.58559 6.80931 4.29179 -0.025752 0.086490 0.075165
10.99581 7.89751 0.57273 0.033426 -0.408235 -0.216657
13.32586 9.24586 5.05228 0.343260 0.282876 -0.110597
14.17488 8.79075 2.47006 0.684883 -0.175045 -0.405254
11.72747 8.33556 3.10906 0.099456 0.250825 -0.103433
12.83251 6.30396 6.91760 -0.190772 -0.157932 0.109307
10.49335 6.06469 6.00720 -0.222554 -0.109421 0.031573
10.75623 5.58511 8.64011 0.026703 -0.446595 0.037331
13.66378 6.89529 11.58683 -0.219273 0.455580 -0.069373
10.87412 8.00352 7.79834 0.290731 -0.377338 -0.069615
13.24320 9.34025 12.29041 0.285147 0.286674 0.222616
14.06699 8.84055 9.73512 0.713787 0.041125 0.014982
11.64237 8.29887 10.39107 0.794111 0.059339 0.375825
13.01222 6.45825 14.24359 -0.312901 -0.356806 -0.110935
10.56522 5.99606 13.46507 -0.375537 0.065194 0.168534
11.16293 10.35102 1.34222 0.154998 0.705005 -0.680188
13.44128 11.68891 4.25947 0.003161 0.432849 -0.129519
10.63377 12.77452 0.52202 0.074009 -0.252432 -0.038292
13.07182 14.15413 5.05391 -0.014337 0.275420 -0.063439
13.96092 13.65228 2.53361 0.128331 -0.198252 0.350175
11.46754 13.18794 3.12297 0.333897 0.075461 -0.113541
12.86016 11.17967 6.85533 -0.257747 -0.049293 0.018701
10.39394 10.84125 6.07555 -0.519204 0.030463 -0.422593
11.08602 10.40084 8.71382 -0.116847 -0.196800 -0.118392
13.76268 11.69193 11.37649 0.036367 0.782315 -0.563774
11.02751 12.84705 7.78989 0.126383 -0.673039 -0.030024
13.60466 14.06772 12.36792 -0.019163 0.271607 0.328469
14.23272 13.83499 9.77031 0.554974 0.011460 0.479577
11.80144 13.33720 10.38337 0.452694 -0.001051 0.508574
10.28899 10.72138 13.48361 -0.495579 -0.018215 -0.515284
0.81275 0.40929 6.13623 -0.290367 0.842669 -0.216387
3.07430 1.66232 11.73815 1.116636 0.400864 -0.234457
3.17941 6.76901 6.72960 -0.244324 -0.820386 0.135001
3.11726 11.65746 6.68342 0.007301 -0.796988 0.929298
3.04081 11.69147 13.98709 -0.130082 -1.023838 0.891531
7.91565 1.74580 11.72474 0.485764 0.234145 -0.507125
6.69099 7.99124 2.97609 -0.102966 0.853674 1.028906
12.89199 1.83273 11.66491 0.662271 0.622071 -0.224456
12.84402 11.65767 14.04630 -0.239473 1.860520 -0.788639
0.85821 14.15350 6.61904 -0.554406 -0.259795 -0.075277
2.08088 1.60855 12.17644 -0.611610 0.506351 -0.051745
3.20033 7.77538 6.30307 -0.455369 0.450200 0.138104
2.95789 12.58355 6.15679 -0.441652 0.836193 -0.077313
2.79149 12.54707 13.39608 -0.539480 0.960280 -0.287133
6.93490 1.71755 12.22095 -0.245206 0.508739 -0.210314
6.82830 7.06773 2.43921 0.422522 -0.911084 -0.032478
11.86170 1.67988 12.01784 -0.236613 0.387139 -0.056668
12.65688 12.65627 13.44545 0.030865 -1.441940 1.154529
1.53163 0.28183 5.30631 -0.493637 0.323282 -0.137189
3.00767 0.94280 10.91326 0.170191 0.309287 -0.348580
3.89380 6.84867 7.56380 -0.326342 -0.213275 0.153937
3.86572 11.95401 7.45748 -0.656490 -0.282517 -0.094712
3.80188 12.07931 14.68734 -0.438486 -0.087783 0.128597
7.75962 1.03744 10.87977 0.271099 0.554550 0.074339
5.92262 7.71933 3.73715 0.699539 0.222846 -0.120886
12.93845 1.19808 10.77825 0.192546 0.022675 -0.412608
13.59798 12.01865 0.04598 -0.584172 -0.201177 0.158671
-----------------------------------------------------------------------------------
total drift: -0.105760 0.035491 0.106593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1769.4918815408 eV
energy without entropy= -1769.6447394953 energy(sigma->0) = -1769.54283419
d Force = 0.1772194E+01[-0.698E+00, 0.424E+01] d Energy = 0.1836198E+01-0.640E-01
d Force =-0.1321457E+03[-0.136E+03,-0.128E+03] d Ewald =-0.1321021E+03-0.436E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.836198 1 .order -1.772194 -4.241983 0.697595
(g-gl).g = 0.616E+01 g.g = 0.646E+01 gl.gl = 0.142E+02
g(Force) = 0.646E+01 g(Stress)= 0.000E+00 ortho = 0.958E-01
gamma = 0.43271
trial = 0.65270
opt step = 0.56634 (harmonic = 0.56052) maximal distance =0.04314766
next E = -1769.537879 (d E = -1.88220)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3186953E-01 (-0.8706095E+00)
number of electron 1151.9999822 magnetization
augmentation part 78.7722275 magnetization
free energy = -0.176952374793E+04 energy without entropy= -0.176967518565E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1708702E-01 (-0.2172072E-01)
number of electron 1151.9999822 magnetization
augmentation part 78.7814214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
0.9131
free energy = -0.176954083495E+04 energy without entropy= -0.176969266095E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2288550E-02 (-0.6818134E-03)
number of electron 1151.9999822 magnetization
augmentation part 78.7771775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
1.0077 1.7036
free energy = -0.176953854640E+04 energy without entropy= -0.176968992856E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.5927329E-03 (-0.8291183E-03)
number of electron 1151.9999822 magnetization
augmentation part 78.7749013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
2.0860 0.9770 0.5201
free energy = -0.176953795367E+04 energy without entropy= -0.176968926054E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2960103E-03 (-0.4645573E-03)
number of electron 1151.9999822 magnetization
augmentation part 78.7748533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
2.1669 0.9038 0.9038 0.4461
free energy = -0.176953765766E+04 energy without entropy= -0.176968856090E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3655606E-04 (-0.7607736E-04)
number of electron 1151.9999822 magnetization
augmentation part 78.7754643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.2958 1.0699 1.0699 0.5590 0.4613
free energy = -0.176953762110E+04 energy without entropy= -0.176968795791E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1978030E-04 (-0.2823903E-04)
number of electron 1151.9999822 magnetization
augmentation part 78.7758451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
2.4225 1.1530 1.1530 0.6095 0.6095 0.4515
free energy = -0.176953760132E+04 energy without entropy= -0.176968807424E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1187624E-04 (-0.5293948E-05)
number of electron 1151.9999822 magnetization
augmentation part 78.7758277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
2.4842 1.2862 1.2862 0.9738 0.9738 0.4555 0.4555
free energy = -0.176953758945E+04 energy without entropy= -0.176968774322E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1304204E-04 (-0.2060620E-05)
number of electron 1151.9999822 magnetization
augmentation part 78.7758678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
2.6214 1.8697 1.0229 1.0229 1.0968 0.7665 0.4611 0.4611
free energy = -0.176953757641E+04 energy without entropy= -0.176968759641E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.4261354E-05 (-0.2458585E-05)
number of electron 1151.9999822 magnetization
augmentation part 78.7758678 magnetization
free energy = -0.176953757214E+04 energy without entropy= -0.176968742285E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.9533 2 -88.1185 3 -87.9549 4 -87.7804 5 -87.5062
6 -87.7195 7 -87.7305 8 -87.3343 9 -87.9227 10 -87.3111
11 -87.7444 12 -87.8372 13 -87.1755 14 -87.8242 15 -87.6056
16 -87.9504 17 -87.4787 18 -87.4475 19 -87.8822 20 -87.9711
21 -87.3535 22 -87.5431 23 -87.7424 24 -87.9712 25 -87.8712
26 -87.8596 27 -87.9798 28 -87.7000 29 -87.8580 30 -87.4878
31 -87.8940 32 -87.2723 33 -87.8825 34 -87.5479 35 -87.3046
36 -87.1916 37 -87.9000 38 -87.7011 39 -87.8625 40 -87.8414
41 -87.8565 42 -87.6968 43 -87.9020 44 -87.7744 45 -87.8587
46 -87.8324 47 -87.8214 48 -87.8835 49 -87.6910 50 -87.3159
51 -87.8027 52 -87.6895 53 -87.7712 54 -87.5556 55 -87.6921
56 -87.2365 57 -87.7436 58 -87.5636 59 -87.3887 60 -87.5030
61 -87.5876 62 -87.7159 63 -87.5847 64 -87.6979 65 -87.1982
66 -87.5564 67 -87.5818 68 -87.6930 69 -87.6036 70 -87.3036
71 -87.7094 72 -87.9115 73 -73.6557 74 -73.6949 75 -73.6213
76 -73.5597 77 -73.6396 78 -73.5501 79 -73.6706 80 -73.3581
81 -73.5731 82 -73.4370 83 -73.5321 84 -73.2864 85 -73.6647
86 -73.6685 87 -73.6900 88 -73.4934 89 -73.6168 90 -73.7235
91 -73.5787 92 -73.5757 93 -73.2854 94 -73.4812 95 -73.5842
96 -73.3095 97 -73.7935 98 -73.6517 99 -73.6127 100 -73.6392
101 -73.5187 102 -73.6366 103 -73.5564 104 -73.5394 105 -73.8197
106 -73.6441 107 -73.7925 108 -73.5296 109 -73.5259 110 -73.5841
111 -73.4587 112 -73.7813 113 -73.6540 114 -73.7175 115 -73.5473
116 -73.6556 117 -73.4705 118 -73.6822 119 -73.4147 120 -73.5461
121 -73.5659 122 -73.5149 123 -73.7505 124 -73.5967 125 -73.6224
126 -73.3435 127 -73.4398 128 -73.3557 129 -73.5211 130 -73.8571
131 -73.7228 132 -73.3495 133 -73.5349 134 -73.5173 135 -73.2567
136 -73.6034 137 -73.4727 138 -73.7418 139 -73.4892 140 -73.6764
141 -73.6088 142 -73.4554 143 -73.5468 144 -73.5678 145 -73.6277
146 -73.5418 147 -73.5324 148 -73.6781 149 -73.5958 150 -73.3701
151 -73.6246 152 -73.4814 153 -73.5716 154 -73.5701 155 -73.5700
156 -73.6309 157 -73.5226 158 -73.5301 159 -73.6595 160 -73.5557
161 -73.6467 162 -73.5418 163 -73.3638 164 -73.4679 165 -73.2471
166 -73.5250 167 -73.4358 168 -73.3555 169 -73.4615 170 -73.4019
171 -73.4832 172 -73.3488 173 -73.3603 174 -73.2741 175 -73.4662
176 -73.6086 177 -73.4846 178 -73.2402 179 -73.2673 180 -73.2344
181 -73.4647 182 -73.1201 183 -73.4317 184 -73.3764 185 -73.5011
186 -73.4935 187 -73.4405 188 -73.5201 189 -73.5125 190 -73.4005
191 -73.5246 192 -73.3637 193 -73.2810 194 -73.5182 195 -73.3049
196 -73.3588 197 -73.5369 198 -73.4969 199 -73.3547 200 -73.4888
201 -73.3884 202 -73.5460 203 -73.3318 204 -73.7804 205 -73.6225
206 -73.6947 207 -73.4794 208 -50.9179 209 -50.9709 210 -50.9021
211 -50.8898 212 -50.9970 213 -50.9109 214 -50.7435 215 -51.0468
216 -50.7436 217 -35.0189 218 -35.1645 219 -35.0764 220 -35.3386
221 -35.5580 222 -35.0402 223 -35.1663 224 -35.0984 225 -34.6302
226 -34.9998 227 -35.0905 228 -35.0546 229 -35.0087 230 -35.1018
231 -34.9369 232 -34.8763 233 -35.0782 234 -34.8917
E-fermi : 0.3885 XC(G=0): -8.4731 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1178 2.00000
2 -18.9774 2.00000
3 -18.9374 2.00000
4 -18.9187 2.00000
5 -18.8987 2.00000
6 -18.8810 2.00000
7 -18.8576 2.00000
8 -18.8014 2.00000
9 -18.7779 2.00000
10 -18.7656 2.00000
11 -18.7577 2.00000
12 -18.7236 2.00000
13 -18.7096 2.00000
14 -18.6933 2.00000
15 -18.6831 2.00000
16 -18.6472 2.00000
17 -18.6363 2.00000
18 -18.6020 2.00000
19 -18.5860 2.00000
20 -18.5545 2.00000
21 -18.5346 2.00000
22 -18.5219 2.00000
23 -18.5156 2.00000
24 -18.4918 2.00000
25 -18.4588 2.00000
26 -18.4359 2.00000
27 -18.4287 2.00000
28 -18.4043 2.00000
29 -18.3662 2.00000
30 -18.3267 2.00000
31 -18.3091 2.00000
32 -18.2504 2.00000
33 -18.2397 2.00000
34 -18.2089 2.00000
35 -18.2064 2.00000
36 -18.1783 2.00000
37 -18.1494 2.00000
38 -18.1268 2.00000
39 -18.0816 2.00000
40 -18.0471 2.00000
41 -18.0175 2.00000
42 -18.0050 2.00000
43 -17.9455 2.00000
44 -17.9302 2.00000
45 -17.9116 2.00000
46 -17.8911 2.00000
47 -17.8746 2.00000
48 -17.8424 2.00000
49 -17.8311 2.00000
50 -17.8094 2.00000
51 -17.7570 2.00000
52 -17.7486 2.00000
53 -17.7154 2.00000
54 -17.7060 2.00000
55 -17.6895 2.00000
56 -17.6861 2.00000
57 -17.6736 2.00000
58 -17.6706 2.00000
59 -17.6338 2.00000
60 -17.6078 2.00000
61 -17.5954 2.00000
62 -17.5732 2.00000
63 -17.5446 2.00000
64 -17.5379 2.00000
65 -17.5273 2.00000
66 -17.5056 2.00000
67 -17.4826 2.00000
68 -17.4208 2.00000
69 -17.3958 2.00000
70 -17.3763 2.00000
71 -17.3691 2.00000
72 -17.3601 2.00000
73 -17.3444 2.00000
74 -17.3236 2.00000
75 -17.3194 2.00000
76 -17.3054 2.00000
77 -17.2999 2.00000
78 -17.2933 2.00000
79 -17.2834 2.00000
80 -17.2723 2.00000
81 -17.2696 2.00000
82 -17.2669 2.00000
83 -17.2556 2.00000
84 -17.2484 2.00000
85 -17.2475 2.00000
86 -17.2389 2.00000
87 -17.2350 2.00000
88 -17.2267 2.00000
89 -17.2163 2.00000
90 -17.2097 2.00000
91 -17.2035 2.00000
92 -17.1956 2.00000
93 -17.1884 2.00000
94 -17.1770 2.00000
95 -17.1745 2.00000
96 -17.1647 2.00000
97 -17.1587 2.00000
98 -17.1570 2.00000
99 -17.1507 2.00000
100 -17.1417 2.00000
101 -17.1346 2.00000
102 -17.1314 2.00000
103 -17.1266 2.00000
104 -17.1191 2.00000
105 -17.1157 2.00000
106 -17.1119 2.00000
107 -17.1086 2.00000
108 -17.0925 2.00000
109 -17.0917 2.00000
110 -17.0779 2.00000
111 -17.0682 2.00000
112 -17.0665 2.00000
113 -17.0629 2.00000
114 -17.0617 2.00000
115 -17.0514 2.00000
116 -17.0445 2.00000
117 -17.0384 2.00000
118 -17.0322 2.00000
119 -17.0214 2.00000
120 -17.0159 2.00000
121 -17.0144 2.00000
122 -17.0052 2.00000
123 -16.9936 2.00000
124 -16.9900 2.00000
125 -16.9807 2.00000
126 -16.9770 2.00000
127 -16.9703 2.00000
128 -16.9679 2.00000
129 -16.9452 2.00000
130 -16.9384 2.00000
131 -16.9117 2.00000
132 -16.8821 2.00000
133 -16.8446 2.00000
134 -16.8212 2.00000
135 -16.7943 2.00000
136 -10.5987 2.00000
137 -10.4664 2.00000
138 -10.3960 2.00000
139 -10.3206 2.00000
140 -10.3140 2.00000
141 -10.2834 2.00000
142 -10.2500 2.00000
143 -10.2177 2.00000
144 -10.1569 2.00000
145 -9.0699 2.00000
146 -8.6278 2.00000
147 -8.5965 2.00000
148 -8.5625 2.00000
149 -8.5405 2.00000
150 -8.4765 2.00000
151 -8.4053 2.00000
152 -8.2898 2.00000
153 -8.2667 2.00000
154 -8.2268 2.00000
155 -8.2107 2.00000
156 -8.1875 2.00000
157 -8.1635 2.00000
158 -8.1194 2.00000
159 -8.0982 2.00000
160 -8.0755 2.00000
161 -8.0177 2.00000
162 -7.9908 2.00000
163 -7.9672 2.00000
164 -7.8356 2.00000
165 -7.8034 2.00000
166 -7.7695 2.00000
167 -7.7672 2.00000
168 -7.7538 2.00000
169 -7.7167 2.00000
170 -7.6757 2.00000
171 -7.6531 2.00000
172 -7.5537 2.00000
173 -7.5415 2.00000
174 -7.4650 2.00000
175 -7.4276 2.00000
176 -7.1580 2.00000
177 -7.1519 2.00000
178 -7.1170 2.00000
179 -7.1062 2.00000
180 -7.0783 2.00000
181 -7.0476 2.00000
182 -7.0178 2.00000
183 -6.9696 2.00000
184 -6.9082 2.00000
185 -6.8543 2.00000
186 -6.5839 2.00000
187 -6.5468 2.00000
188 -6.5211 2.00000
189 -6.4740 2.00000
190 -6.4220 2.00000
191 -6.4014 2.00000
192 -6.3966 2.00000
193 -6.3678 2.00000
194 -6.3613 2.00000
195 -6.3234 2.00000
196 -6.3015 2.00000
197 -6.2124 2.00000
198 -6.1799 2.00000
199 -6.1516 2.00000
200 -6.1232 2.00000
201 -6.0880 2.00000
202 -6.0612 2.00000
203 -6.0283 2.00000
204 -5.9819 2.00000
205 -5.9515 2.00000
206 -5.9231 2.00000
207 -5.8790 2.00000
208 -5.8609 2.00000
209 -5.8217 2.00000
210 -5.7980 2.00000
211 -5.7329 2.00000
212 -5.6917 2.00000
213 -5.6318 2.00000
214 -5.5856 2.00000
215 -5.5738 2.00000
216 -5.5300 2.00000
217 -5.3851 2.00000
218 -5.3693 2.00000
219 -5.3624 2.00000
220 -5.3231 2.00000
221 -5.3011 2.00000
222 -5.2842 2.00000
223 -5.2738 2.00000
224 -5.2635 2.00000
225 -5.2465 2.00000
226 -5.2411 2.00000
227 -5.2234 2.00000
228 -5.1963 2.00000
229 -5.1950 2.00000
230 -5.1873 2.00000
231 -5.1757 2.00000
232 -5.1551 2.00000
233 -5.1498 2.00000
234 -5.1371 2.00000
235 -5.1357 2.00000
236 -5.1166 2.00000
237 -5.1048 2.00000
238 -5.0901 2.00000
239 -5.0810 2.00000
240 -5.0772 2.00000
241 -5.0584 2.00000
242 -5.0490 2.00000
243 -5.0474 2.00000
244 -5.0280 2.00000
245 -5.0253 2.00000
246 -5.0131 2.00000
247 -5.0112 2.00000
248 -4.9995 2.00000
249 -4.9963 2.00000
250 -4.9933 2.00000
251 -4.9690 2.00000
252 -4.9676 2.00000
253 -4.9630 2.00000
254 -4.9542 2.00000
255 -4.9438 2.00000
256 -4.9285 2.00000
257 -4.9187 2.00000
258 -4.9149 2.00000
259 -4.8979 2.00000
260 -4.8966 2.00000
261 -4.8873 2.00000
262 -4.8720 2.00000
263 -4.8671 2.00000
264 -4.8605 2.00000
265 -4.8410 2.00000
266 -4.8365 2.00000
267 -4.8220 2.00000
268 -4.8200 2.00000
269 -4.7925 2.00000
270 -4.7867 2.00000
271 -4.7701 2.00000
272 -4.7591 2.00000
273 -4.7471 2.00000
274 -4.7229 2.00000
275 -4.7032 2.00000
276 -4.6836 2.00000
277 -4.6623 2.00000
278 -4.6476 2.00000
279 -4.6060 2.00000
280 -3.7127 2.00000
281 -3.6733 2.00000
282 -3.6316 2.00000
283 -3.5948 2.00000
284 -3.5685 2.00000
285 -3.5274 2.00000
286 -3.5141 2.00000
287 -3.5082 2.00000
288 -3.4702 2.00000
289 -3.4301 2.00000
290 -3.3754 2.00000
291 -3.3492 2.00000
292 -3.3270 2.00000
293 -3.2883 2.00000
294 -3.2530 2.00000
295 -3.2380 2.00000
296 -3.2137 2.00000
297 -3.1415 2.00000
298 -3.0405 2.00000
299 -3.0239 2.00000
300 -3.0125 2.00000
301 -3.0045 2.00000
302 -2.9920 2.00000
303 -2.9582 2.00000
304 -2.9306 2.00000
305 -2.9159 2.00000
306 -2.9027 2.00000
307 -2.8690 2.00000
308 -2.8603 2.00000
309 -2.8521 2.00000
310 -2.8477 2.00000
311 -2.8270 2.00000
312 -2.8192 2.00000
313 -2.8127 2.00000
314 -2.8029 2.00000
315 -2.7955 2.00000
316 -2.7789 2.00000
317 -2.7708 2.00000
318 -2.7615 2.00000
319 -2.7448 2.00000
320 -2.7257 2.00000
321 -2.7223 2.00000
322 -2.6917 2.00000
323 -2.6899 2.00000
324 -2.6815 2.00000
325 -2.6725 2.00000
326 -2.6457 2.00000
327 -2.6367 2.00000
328 -2.6088 2.00000
329 -2.5989 2.00000
330 -2.5893 2.00000
331 -2.5839 2.00000
332 -2.5669 2.00000
333 -2.5578 2.00000
334 -2.5426 2.00000
335 -2.5248 2.00000
336 -2.5054 2.00000
337 -2.4973 2.00000
338 -2.4880 2.00000
339 -2.4835 2.00000
340 -2.4749 2.00000
341 -2.4666 2.00000
342 -2.4381 2.00000
343 -2.4292 2.00000
344 -2.4163 2.00000
345 -2.4137 2.00000
346 -2.4072 2.00000
347 -2.3972 2.00000
348 -2.3795 2.00000
349 -2.3711 2.00000
350 -2.3599 2.00000
351 -2.3565 2.00000
352 -2.3440 2.00000
353 -2.3297 2.00000
354 -2.3273 2.00000
355 -2.3052 2.00000
356 -2.3006 2.00000
357 -2.2871 2.00000
358 -2.2742 2.00000
359 -2.2618 2.00000
360 -2.2529 2.00000
361 -2.2252 2.00000
362 -2.2224 2.00000
363 -2.2013 2.00000
364 -2.1866 2.00000
365 -2.1818 2.00000
366 -2.1727 2.00000
367 -2.1560 2.00000
368 -2.1397 2.00000
369 -2.1143 2.00000
370 -2.1097 2.00000
371 -2.0976 2.00000
372 -2.0693 2.00000
373 -2.0575 2.00000
374 -2.0504 2.00000
375 -2.0362 2.00000
376 -2.0148 2.00000
377 -2.0122 2.00000
378 -1.9959 2.00000
379 -1.9844 2.00000
380 -1.9705 2.00000
381 -1.9691 2.00000
382 -1.9610 2.00000
383 -1.9448 2.00000
384 -1.9371 2.00000
385 -1.9255 2.00000
386 -1.9202 2.00000
387 -1.9108 2.00000
388 -1.9051 2.00000
389 -1.8923 2.00000
390 -1.8843 2.00000
391 -1.8728 2.00000
392 -1.8695 2.00000
393 -1.8597 2.00000
394 -1.8380 2.00000
395 -1.8360 2.00000
396 -1.8171 2.00000
397 -1.8154 2.00000
398 -1.8068 2.00000
399 -1.7955 2.00000
400 -1.7898 2.00000
401 -1.7748 2.00000
402 -1.7646 2.00000
403 -1.7587 2.00000
404 -1.7560 2.00000
405 -1.7350 2.00000
406 -1.7278 2.00000
407 -1.7143 2.00000
408 -1.7105 2.00000
409 -1.6981 2.00000
410 -1.6911 2.00000
411 -1.6845 2.00000
412 -1.6722 2.00000
413 -1.6648 2.00000
414 -1.6602 2.00000
415 -1.6555 2.00000
416 -1.6380 2.00000
417 -1.6276 2.00000
418 -1.6201 2.00000
419 -1.6148 2.00000
420 -1.6020 2.00000
421 -1.5991 2.00000
422 -1.5846 2.00000
423 -1.5819 2.00000
424 -1.5660 2.00000
425 -1.5603 2.00000
426 -1.5414 2.00000
427 -1.5386 2.00000
428 -1.5196 2.00000
429 -1.5148 2.00000
430 -1.5110 2.00000
431 -1.5103 2.00000
432 -1.4892 2.00000
433 -1.4819 2.00000
434 -1.4720 2.00000
435 -1.4638 2.00000
436 -1.4528 2.00000
437 -1.4445 2.00000
438 -1.4243 2.00000
439 -1.4156 2.00000
440 -1.4044 2.00000
441 -1.3851 2.00000
442 -1.3750 2.00000
443 -1.3680 2.00000
444 -1.3582 2.00000
445 -1.3413 2.00000
446 -1.3338 2.00000
447 -1.3323 2.00000
448 -1.3197 2.00000
449 -1.3061 2.00000
450 -1.2986 2.00000
451 -1.2875 2.00000
452 -1.2846 2.00000
453 -1.2723 2.00000
454 -1.2624 2.00000
455 -1.2508 2.00000
456 -1.2459 2.00000
457 -1.2413 2.00000
458 -1.2313 2.00000
459 -1.2195 2.00000
460 -1.2084 2.00000
461 -1.2017 2.00000
462 -1.1781 2.00000
463 -1.1696 2.00000
464 -1.1562 2.00000
465 -1.1492 2.00000
466 -1.1399 2.00000
467 -1.1309 2.00000
468 -1.1213 2.00000
469 -1.1093 2.00000
470 -1.0937 2.00000
471 -1.0808 2.00000
472 -1.0680 2.00000
473 -1.0589 2.00000
474 -1.0533 2.00000
475 -1.0372 2.00000
476 -1.0355 2.00000
477 -1.0243 2.00000
478 -1.0033 2.00000
479 -0.9976 2.00000
480 -0.9659 2.00000
481 -0.9611 2.00000
482 -0.9570 2.00000
483 -0.9503 2.00000
484 -0.9324 2.00000
485 -0.9301 2.00000
486 -0.9245 2.00000
487 -0.8927 2.00000
488 -0.8913 2.00000
489 -0.8879 2.00000
490 -0.8582 2.00000
491 -0.8566 2.00000
492 -0.8420 2.00000
493 -0.8359 2.00000
494 -0.8333 2.00000
495 -0.8199 2.00000
496 -0.8124 2.00000
497 -0.7989 2.00000
498 -0.7911 2.00000
499 -0.7833 2.00000
500 -0.7656 2.00000
501 -0.7570 2.00000
502 -0.7525 2.00000
503 -0.7405 2.00000
504 -0.7233 2.00000
505 -0.7211 2.00000
506 -0.7031 2.00000
507 -0.6928 2.00000
508 -0.6881 2.00000
509 -0.6828 2.00000
510 -0.6816 2.00000
511 -0.6716 2.00000
512 -0.6666 2.00000
513 -0.6573 2.00000
514 -0.6470 2.00000
515 -0.6433 2.00000
516 -0.6245 2.00000
517 -0.6194 2.00000
518 -0.5964 2.00000
519 -0.5946 2.00000
520 -0.5858 2.00000
521 -0.5786 2.00000
522 -0.5604 2.00000
523 -0.5541 2.00000
524 -0.5435 2.00000
525 -0.5304 2.00000
526 -0.5237 2.00000
527 -0.5106 2.00000
528 -0.4962 2.00000
529 -0.4859 2.00000
530 -0.4775 2.00000
531 -0.4490 2.00000
532 -0.4456 2.00000
533 -0.4437 2.00000
534 -0.4197 2.00000
535 -0.4149 2.00000
536 -0.3998 2.00000
537 -0.3887 2.00000
538 -0.3839 2.00000
539 -0.3765 2.00000
540 -0.3675 2.00000
541 -0.3640 2.00000
542 -0.3489 2.00000
543 -0.3373 2.00000
544 -0.3291 2.00000
545 -0.3213 2.00001
546 -0.3118 2.00001
547 -0.2784 2.00003
548 -0.2654 2.00004
549 -0.2567 2.00005
550 -0.2467 2.00007
551 -0.2387 2.00009
552 -0.2163 2.00016
553 -0.2142 2.00017
554 -0.2131 2.00018
555 -0.1991 2.00026
556 -0.1910 2.00033
557 -0.1653 2.00064
558 -0.1589 2.00075
559 -0.1503 2.00093
560 -0.1337 2.00139
561 -0.1003 2.00296
562 -0.0795 2.00459
563 -0.0691 2.00566
564 -0.0303 2.01167
565 -0.0167 2.01468
566 -0.0051 2.01771
567 0.0181 2.02504
568 0.1246 2.06848
569 0.1350 2.07038
570 0.1558 2.06967
571 0.1733 2.06266
572 0.2048 2.02901
573 0.2175 2.00559
574 0.2282 1.98093
575 0.2503 1.91348
576 0.2935 1.71238
577 5.5313 -0.00000
578 6.4957 0.00000
579 6.5683 0.00000
580 6.5790 0.00000
581 6.5982 0.00000
582 6.6735 0.00000
583 6.7305 0.00000
584 7.1387 0.00000
585 7.1531 0.00000
586 7.2226 0.00000
587 7.2534 0.00000
588 7.2649 0.00000
589 7.3018 0.00000
590 7.3137 0.00000
591 7.3752 0.00000
592 7.4004 0.00000
593 7.4122 0.00000
594 7.4524 0.00000
595 7.5111 0.00000
596 7.7394 0.00000
597 7.7741 0.00000
598 7.8388 0.00000
599 7.8593 0.00000
600 7.8985 0.00000
601 7.9108 0.00000
602 7.9282 0.00000
603 7.9374 0.00000
604 7.9505 0.00000
605 8.0005 0.00000
606 8.0220 0.00000
607 8.0627 0.00000
608 8.0982 0.00000
609 8.1199 0.00000
610 8.1605 0.00000
611 8.1683 0.00000
612 8.1926 0.00000
613 8.2238 0.00000
614 8.2361 0.00000
615 8.2615 0.00000
616 8.2935 0.00000
617 8.3122 0.00000
618 8.3420 0.00000
619 8.3536 0.00000
620 8.3894 0.00000
621 8.4481 0.00000
622 8.4638 0.00000
623 8.4766 0.00000
624 8.5132 0.00000
625 8.5144 0.00000
626 8.5436 0.00000
627 8.5569 0.00000
628 8.5845 0.00000
629 8.6027 0.00000
630 8.6228 0.00000
631 8.6414 0.00000
632 8.6528 0.00000
633 8.6950 0.00000
634 8.7007 0.00000
635 8.7134 0.00000
636 8.7534 0.00000
637 8.7658 0.00000
638 8.8047 0.00000
639 8.8074 0.00000
640 8.8188 0.00000
641 8.8437 0.00000
642 8.8758 0.00000
643 8.8972 0.00000
644 8.9125 0.00000
645 8.9348 0.00000
646 8.9462 0.00000
647 8.9577 0.00000
648 8.9797 0.00000
649 8.9968 0.00000
650 9.0275 0.00000
651 9.0556 0.00000
652 9.0664 0.00000
653 9.0775 0.00000
654 9.1042 0.00000
655 9.1064 0.00000
656 9.1333 0.00000
657 9.1378 0.00000
658 9.1660 0.00000
659 9.1810 0.00000
660 9.1870 0.00000
661 9.2012 0.00000
662 9.2174 0.00000
663 9.2373 0.00000
664 9.2578 0.00000
665 9.2604 0.00000
666 9.2838 0.00000
667 9.3035 0.00000
668 9.3221 0.00000
669 9.3322 0.00000
670 9.3408 0.00000
671 9.3544 0.00000
672 9.3904 0.00000
673 9.3917 0.00000
674 9.4201 0.00000
675 9.4293 0.00000
676 9.4368 0.00000
677 9.4661 0.00000
678 9.4826 0.00000
679 9.4865 0.00000
680 9.4990 0.00000
681 9.5220 0.00000
682 9.5288 0.00000
683 9.5556 0.00000
684 9.5645 0.00000
685 9.5929 0.00000
686 9.6186 0.00000
687 9.6219 0.00000
688 9.6388 0.00000
689 9.6478 0.00000
690 9.6528 0.00000
691 9.6600 0.00000
692 9.6752 0.00000
693 9.6906 0.00000
694 9.6999 0.00000
695 9.7248 0.00000
696 9.7459 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.918 26.398 0.001 -0.001 0.002 0.001 -0.003 0.004
26.398 36.840 0.001 -0.002 0.003 0.002 -0.004 0.005
0.001 0.001 4.235 -0.000 0.000 7.896 -0.001 0.001
-0.001 -0.002 -0.000 4.235 -0.000 -0.001 7.897 -0.000
0.002 0.003 0.000 -0.000 4.234 0.001 -0.000 7.895
0.001 0.002 7.896 -0.001 0.001 14.734 -0.001 0.001
-0.003 -0.004 -0.001 7.897 -0.000 -0.001 14.735 -0.000
0.004 0.005 0.001 -0.000 7.895 0.001 -0.000 14.732
total augmentation occupancy for first ion, spin component: 1
12.353 -6.478 0.114 0.193 -0.004 -0.043 -0.077 0.004
-6.478 3.533 -0.081 -0.105 -0.009 0.027 0.042 0.000
0.114 -0.081 5.750 -0.031 -0.182 -1.877 0.013 0.070
0.193 -0.105 -0.031 6.020 -0.163 0.013 -1.991 0.057
-0.004 -0.009 -0.182 -0.163 5.418 0.070 0.057 -1.754
-0.043 0.027 -1.877 0.013 0.070 0.633 -0.005 -0.026
-0.077 0.042 0.013 -1.991 0.057 -0.005 0.677 -0.021
0.004 0.000 0.070 0.057 -1.754 -0.026 -0.021 0.587
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13987.53453-13630.13943-11381.48775 185.54650 423.85725 219.20163
Hartree 9235.54226 9359.90100 9872.97292 66.84365 204.46769 96.48499
E(xc) -5292.37759 -5291.92885 -5289.42394 0.39771 0.23334 0.09766
Local -12064.99326-12506.15275-15071.40359 -238.24793 -601.86821 -299.16948
n-local -1159.38360 -1160.49861 -1076.13249 4.15248 5.38701 3.19648
augment 585.85537 584.69582 566.68118 -0.89513 -1.72526 -1.15043
Kinetic 21163.29643 21125.97917 20798.44714 -25.19666 -37.44420 -24.36973
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -90.9489242 -89.4976567 -151.7005147 -7.3993821 -7.0923731 -5.7088971
in kB -45.6210512 -44.8930784 -76.0947643 -3.7116172 -3.5576178 -2.8636500
external PRESSURE = -55.5362980 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.217E+01 -.195E+02 0.130E+02 0.144E+01 0.193E+02 -.121E+02 0.611E+00 0.288E+00 -.126E+01 0.410E-03 0.842E-03 -.873E-03
0.287E+01 -.156E+01 -.349E+01 -.366E+01 0.418E+01 0.387E+01 0.103E+01 -.283E+01 -.612E+00 0.110E-02 -.133E-02 0.600E-03
0.224E+02 -.155E+02 0.137E+02 -.205E+02 0.135E+02 -.122E+02 -.196E+01 0.187E+01 -.150E+01 -.101E-02 0.854E-03 -.121E-02
0.668E+01 0.625E+01 -.403E+01 -.778E+01 -.496E+01 0.496E+01 0.127E+01 -.139E+01 -.108E+01 0.368E-03 -.496E-03 -.118E-02
0.395E+02 -.279E+02 0.369E+02 -.418E+02 0.237E+02 -.402E+02 0.169E+01 0.404E+01 0.386E+01 -.105E-02 -.193E-02 0.437E-03
0.310E+01 -.380E+02 0.397E+02 -.700E+01 0.427E+02 -.438E+02 0.416E+01 -.471E+01 0.379E+01 -.378E-03 0.124E-02 -.961E-03
0.218E+02 0.191E+02 0.169E+02 -.191E+02 -.181E+02 -.149E+02 -.299E+01 -.120E+01 -.116E+01 -.113E-02 -.440E-03 0.175E-02
-.106E+02 0.621E+02 -.252E+02 0.757E+01 -.642E+02 0.262E+02 0.301E+01 0.195E+01 -.705E+00 -.938E-03 -.165E-02 0.116E-02
-.162E+02 0.116E+02 -.351E+01 0.135E+02 -.118E+02 0.233E+01 0.268E+01 0.158E+00 0.988E+00 -.204E-02 -.992E-03 0.790E-04
0.539E+02 0.940E+01 -.458E+02 -.551E+02 -.735E+01 0.493E+02 0.946E+00 -.213E+01 -.347E+01 0.713E-03 0.127E-02 -.460E-05
0.210E+02 -.159E+01 0.226E+01 -.194E+02 0.161E+01 -.205E+01 -.195E+01 -.352E+00 0.512E+00 -.241E-02 -.410E-03 0.712E-03
0.278E-01 -.342E+01 -.723E+01 -.168E+01 0.236E+01 0.623E+01 0.199E+01 0.942E+00 0.137E+01 -.943E-03 0.255E-03 0.915E-03
-.750E+02 0.197E+02 0.271E+02 0.761E+02 -.181E+02 -.283E+02 -.971E+00 -.147E+01 0.694E+00 -.112E-02 0.120E-02 0.134E-03
0.112E+02 0.272E+02 -.117E+02 -.105E+02 -.267E+02 0.101E+02 -.977E+00 -.108E+01 0.190E+01 0.397E-03 -.131E-02 0.591E-03
0.901E-01 -.146E+00 -.653E+01 0.357E+00 -.248E+00 0.488E+01 -.672E+00 0.572E+00 0.195E+01 -.317E-02 0.812E-03 -.923E-03
0.124E+02 -.288E+01 -.463E+00 -.121E+02 0.172E+01 0.485E+00 -.635E-01 0.768E+00 -.382E+00 0.263E-03 -.286E-03 -.934E-03
-.448E+02 -.138E+01 0.214E+02 0.488E+02 0.165E+01 -.229E+02 -.369E+01 0.247E+00 0.184E+01 -.107E-02 -.305E-03 0.120E-02
0.251E+02 0.127E+02 -.348E+02 -.289E+02 -.896E+01 0.385E+02 0.407E+01 -.384E+01 -.354E+01 0.126E-02 0.119E-02 0.975E-03
-.491E+01 0.268E+01 -.970E+01 0.337E+01 -.205E+01 0.845E+01 0.158E+01 -.605E+00 0.135E+01 -.116E-02 -.219E-03 0.205E-02
0.304E+02 -.852E+01 -.126E+02 -.279E+02 0.670E+01 0.102E+02 -.242E+01 0.211E+01 0.236E+01 0.471E-04 -.691E-03 0.778E-03
-.498E+02 0.414E+01 0.317E+02 0.541E+02 -.295E+01 -.317E+02 -.423E+01 -.762E+00 -.334E+00 -.238E-02 0.374E-03 -.152E-02
0.375E+02 0.135E+02 -.400E+02 -.403E+02 -.944E+01 0.427E+02 0.305E+01 -.389E+01 -.288E+01 0.463E-03 0.110E-02 -.144E-02
-.319E+01 -.139E+02 -.140E+02 0.202E+01 0.144E+02 0.120E+02 0.131E+01 -.728E-01 0.203E+01 -.209E-02 0.163E-03 -.705E-03
0.174E+02 -.204E+02 -.821E+01 -.157E+02 0.178E+02 0.693E+01 -.192E+01 0.337E+01 0.264E+00 0.137E-02 0.148E-02 -.204E-02
-.541E+00 -.271E+02 0.171E+02 0.840E+00 0.258E+02 -.160E+02 0.913E-01 0.159E+01 -.840E+00 0.847E-03 0.312E-03 -.878E-04
-.211E+02 0.129E+01 0.631E+01 0.193E+02 0.475E-02 -.503E+01 0.201E+01 -.120E+01 -.150E+01 0.158E-02 -.269E-02 0.178E-02
0.101E+02 -.153E+02 0.111E+02 -.912E+01 0.127E+02 -.112E+02 -.111E+01 0.298E+01 0.466E+00 0.155E-02 -.692E-03 -.259E-03
0.401E+01 0.135E+02 0.116E+02 -.311E+01 -.116E+02 -.102E+02 -.976E+00 -.218E+01 -.135E+01 0.794E-03 -.959E-03 0.147E-03
0.659E+01 -.189E+02 -.194E+01 -.554E+01 0.180E+02 0.264E+01 -.848E+00 0.663E+00 -.145E+00 0.302E-02 -.260E-02 0.615E-03
-.718E+01 -.400E+02 0.480E+02 0.356E+01 0.434E+02 -.513E+02 0.397E+01 -.358E+01 0.307E+01 -.744E-03 -.423E-03 -.193E-02
0.249E+02 0.633E+01 0.245E+01 -.227E+02 -.683E+01 -.117E+01 -.227E+01 0.276E+00 -.115E+01 0.154E-02 -.107E-02 0.571E-03
-.347E+01 0.696E+02 -.304E+02 0.185E+01 -.721E+02 0.309E+02 0.166E+01 0.231E+01 -.146E+00 0.656E-03 -.868E-03 0.655E-03
-.143E+02 0.130E+02 -.676E+01 0.132E+02 -.125E+02 0.576E+01 0.150E+01 -.734E+00 0.907E+00 0.196E-02 -.126E-02 -.834E-03
0.150E+02 0.127E+02 -.567E+01 -.126E+02 -.121E+02 0.415E+01 -.245E+01 -.101E+01 0.129E+01 0.175E-02 0.104E-02 0.489E-03
-.211E+02 0.327E+01 -.346E+02 0.245E+02 -.579E+01 0.389E+02 -.324E+01 0.268E+01 -.412E+01 0.138E-02 0.355E-03 0.261E-03
0.555E+02 -.111E+02 0.271E+02 -.583E+02 0.855E+01 -.287E+02 0.263E+01 0.269E+01 0.942E+00 0.359E-02 0.226E-02 0.194E-02
-.684E+01 0.121E+02 -.532E+01 0.570E+01 -.123E+02 0.420E+01 0.161E+01 0.480E+00 0.639E+00 0.183E-02 0.148E-02 0.764E-04
-.118E+02 0.181E+02 -.112E+02 0.113E+02 -.182E+02 0.111E+02 0.100E+01 -.243E+00 -.116E+00 0.184E-02 0.526E-03 0.435E-03
0.680E+01 -.157E+01 0.200E+00 -.639E+01 0.139E+01 -.190E+00 -.168E+00 0.541E+00 0.252E+00 0.355E-02 0.227E-02 -.801E-03
0.440E+01 0.149E+02 -.456E+00 -.327E+01 -.139E+02 0.667E+00 -.115E+01 -.131E+01 -.813E+00 0.256E-02 0.135E-02 -.228E-02
0.382E+01 -.124E+02 -.520E+01 -.278E+01 0.996E+01 0.492E+01 -.737E+00 0.292E+01 0.101E+01 0.205E-02 0.985E-03 0.512E-03
-.715E+01 0.437E+01 0.738E+01 0.600E+01 -.465E+01 -.711E+01 0.144E+01 0.616E+00 0.886E-01 0.270E-02 0.160E-02 0.305E-02
-.663E+01 0.943E+01 -.333E+01 0.558E+01 -.761E+01 0.321E+01 0.110E+01 -.205E+01 0.751E-01 0.112E-02 0.645E-03 0.106E-02
0.200E+02 -.284E+01 -.138E+02 -.172E+02 0.252E+01 0.122E+02 -.282E+01 0.360E+00 0.116E+01 0.233E-02 -.112E-02 0.336E-02
0.113E+02 -.419E+01 0.180E+01 -.981E+01 0.342E+01 -.200E+01 -.120E+01 0.106E+01 0.478E+00 0.448E-02 0.761E-03 0.186E-03
-.214E+02 0.696E+01 0.115E+01 0.207E+02 -.673E+01 -.440E+00 0.925E+00 -.122E+00 -.738E+00 0.148E-02 0.216E-04 -.310E-02
-.982E+01 -.942E+01 -.669E+01 0.846E+01 0.101E+02 0.595E+01 0.175E+01 -.834E+00 0.686E+00 0.233E-02 -.816E-03 -.745E-03
0.112E+01 -.130E+02 0.147E+01 0.376E+00 0.125E+02 -.763E+00 -.162E+01 0.601E+00 -.140E+01 0.253E-02 -.281E-03 -.438E-02
-.804E+01 -.151E+02 0.132E+02 0.801E+01 0.154E+02 -.123E+02 0.432E+00 -.558E+00 -.103E+01 0.107E-03 0.138E-02 0.230E-03
-.688E+02 -.765E+01 -.230E+02 0.712E+02 0.641E+01 0.238E+02 -.233E+01 0.132E+01 -.635E+00 -.323E-02 -.251E-02 0.211E-02
0.626E+01 -.204E+02 0.120E+02 -.478E+01 0.183E+02 -.114E+02 -.161E+01 0.225E+01 -.120E+01 0.214E-03 0.147E-02 -.595E-03
-.222E+02 0.159E+02 0.400E+01 0.207E+02 -.144E+02 -.252E+01 0.150E+01 -.159E+01 -.145E+01 -.198E-02 0.365E-04 -.671E-03
-.107E+02 -.181E+02 -.494E+01 0.113E+02 0.168E+02 0.535E+01 -.807E+00 0.113E+01 -.182E+00 -.113E-02 -.330E-02 0.838E-03
-.115E+02 -.529E+02 0.513E+02 0.777E+01 0.557E+02 -.529E+02 0.401E+01 -.274E+01 0.161E+01 -.872E-03 0.141E-02 -.173E-03
0.402E+01 0.215E+02 0.240E+01 -.321E+01 -.210E+02 -.895E+00 -.500E+00 -.583E+00 -.140E+01 0.547E-03 -.705E-03 -.136E-02
-.134E+02 0.743E+02 -.191E+02 0.118E+02 -.762E+02 0.202E+02 0.145E+01 0.141E+01 -.110E+01 -.386E-03 0.679E-03 0.382E-03
-.144E+02 0.134E+02 -.307E+01 0.128E+02 -.122E+02 0.271E+01 0.125E+01 -.106E+01 0.146E+00 0.816E-05 0.267E-03 0.218E-03
-.586E+01 0.128E+02 -.405E+01 0.765E+01 -.132E+02 0.323E+01 -.201E+01 0.362E+00 0.242E+00 -.227E-02 0.173E-02 0.364E-03
0.370E+01 -.954E+00 0.803E+01 -.309E+01 0.119E+01 -.801E+01 -.312E+00 -.850E+00 0.474E+00 0.702E-03 -.603E-03 0.666E-03
-.133E+02 0.123E+02 0.111E+02 0.123E+02 -.118E+02 -.104E+02 0.660E+00 -.544E+00 -.575E+00 -.209E-02 0.185E-02 0.462E-03
-.281E+02 0.695E+01 -.122E+02 0.257E+02 -.747E+01 0.105E+02 0.274E+01 0.643E+00 0.162E+01 -.745E-03 0.324E-02 0.858E-03
-.180E+01 0.965E+01 -.108E+02 0.208E+01 -.106E+02 0.102E+02 -.490E+00 0.720E+00 0.556E+00 -.192E-02 -.220E-03 0.912E-03
-.434E+00 -.810E+01 -.843E+01 0.720E+00 0.753E+01 0.828E+01 -.564E-01 0.836E+00 0.252E+00 -.309E-03 0.342E-02 -.224E-02
0.578E+01 0.129E+02 -.103E+02 -.474E+01 -.114E+02 0.103E+02 -.159E+01 -.188E+01 -.150E+00 -.312E-02 0.374E-05 -.190E-02
-.540E+02 0.956E+01 0.219E+02 0.586E+02 -.812E+01 -.230E+02 -.443E+01 -.138E+01 0.181E+01 -.751E-03 -.142E-02 0.724E-03
-.260E+02 -.123E+01 0.836E+01 0.244E+02 0.558E+00 -.769E+01 0.112E+01 0.226E+00 -.591E+00 -.369E-02 0.693E-03 0.218E-02
-.192E+02 -.418E+01 -.121E+01 0.176E+02 0.376E+01 0.289E+00 0.151E+01 0.337E+00 0.106E+01 -.759E-03 -.949E-03 0.284E-02
0.716E+01 0.902E+00 0.103E+01 -.550E+01 0.203E+00 -.530E+00 -.176E+01 -.110E+01 -.814E+00 -.202E-02 -.114E-02 0.315E-02
-.177E+01 -.771E+01 -.480E+01 0.225E+01 0.772E+01 0.462E+01 -.307E+00 0.450E+00 0.621E+00 -.191E-02 0.111E-02 0.767E-03
0.124E+02 0.777E+00 -.356E+02 -.170E+02 0.177E+01 0.394E+02 0.452E+01 -.289E+01 -.334E+01 -.245E-02 -.896E-03 -.142E-02
-.688E+01 -.198E+02 -.160E+02 0.615E+01 0.192E+02 0.143E+02 0.843E+00 0.753E+00 0.137E+01 -.178E-02 -.252E-02 -.348E-02
0.191E+02 -.202E+01 -.540E+01 -.166E+02 0.279E+01 0.421E+01 -.258E+01 -.129E+01 0.883E+00 -.325E-02 0.376E-04 -.458E-02
0.126E+02 -.693E+02 -.704E+02 -.155E+02 0.828E+02 0.881E+02 0.318E+01 -.136E+02 -.178E+02 -.325E-03 0.309E-03 0.394E-04
0.230E+02 0.219E+02 0.497E+02 -.252E+02 -.341E+02 -.651E+02 0.240E+01 0.125E+02 0.155E+02 0.143E-02 -.805E-03 -.528E-03
-.236E+01 -.519E+02 0.887E+02 0.544E+01 0.633E+02 -.104E+03 -.319E+01 -.115E+02 0.158E+02 -.714E-03 0.249E-03 -.200E-02
0.335E+02 0.329E+02 -.110E+03 -.331E+02 -.432E+02 0.127E+03 -.282E+00 0.107E+02 -.167E+02 0.898E-03 0.279E-03 -.139E-02
0.530E+02 -.188E+01 0.840E+02 -.658E+02 0.300E+01 -.100E+03 0.132E+02 -.110E+01 0.166E+02 0.118E-02 -.471E-03 -.135E-02
0.594E+02 0.167E+02 -.870E+02 -.738E+02 -.221E+02 0.104E+03 0.146E+02 0.553E+01 -.173E+02 -.617E-04 0.257E-03 -.157E-02
-.426E+01 -.679E+02 -.652E+02 0.173E+02 0.766E+02 0.804E+02 -.130E+02 -.854E+01 -.151E+02 0.616E-03 -.273E-02 0.122E-02
-.154E+02 -.817E+02 -.527E+02 0.237E+02 0.933E+02 0.673E+02 -.809E+01 -.117E+02 -.147E+02 -.100E-02 -.139E-02 0.562E-03
0.208E+02 -.223E+02 0.774E+02 -.217E+02 0.287E+02 -.891E+02 0.814E+00 -.681E+01 0.113E+02 -.200E-02 -.155E-02 0.229E-02
-.162E+01 0.928E+02 -.801E+02 0.520E+01 -.104E+03 0.954E+02 -.356E+01 0.120E+02 -.150E+02 -.117E-02 -.238E-02 0.357E-03
0.482E+02 0.417E+02 0.506E+02 -.574E+02 -.472E+02 -.631E+02 0.959E+01 0.554E+01 0.122E+02 -.495E-03 -.199E-02 0.256E-02
0.423E+02 0.778E+01 -.770E+02 -.545E+02 -.403E+01 0.939E+02 0.120E+02 -.350E+01 -.173E+02 -.194E-03 -.145E-02 0.257E-02
-.354E+02 -.119E+02 -.403E+02 0.475E+02 0.797E+01 0.574E+02 -.125E+02 0.374E+01 -.170E+02 0.882E-03 0.125E-02 -.208E-02
-.192E+02 -.321E+02 0.937E+02 0.296E+02 0.315E+02 -.107E+03 -.106E+02 0.525E+00 0.133E+02 0.739E-03 0.244E-02 -.837E-03
-.999E+01 -.126E+02 -.519E+02 0.152E+02 0.222E+02 0.662E+02 -.551E+01 -.103E+02 -.142E+02 -.192E-02 0.485E-03 -.177E-02
0.109E+02 0.622E+02 0.532E+02 -.820E+01 -.758E+02 -.700E+02 -.258E+01 0.140E+02 0.167E+02 -.298E-03 0.704E-03 -.370E-04
0.291E+02 -.355E+02 0.721E+02 -.351E+02 0.461E+02 -.893E+02 0.626E+01 -.112E+02 0.170E+02 -.318E-02 -.187E-02 0.924E-03
0.344E+02 0.212E+02 -.791E+02 -.397E+02 -.320E+02 0.935E+02 0.552E+01 0.107E+02 -.147E+02 0.369E-03 0.193E-02 0.158E-02
0.395E+02 -.439E+02 0.711E+02 -.527E+02 0.548E+02 -.866E+02 0.130E+02 -.110E+02 0.155E+02 -.905E-03 -.452E-03 0.157E-02
0.575E+02 0.513E+02 -.816E+02 -.724E+02 -.648E+02 0.970E+02 0.148E+02 0.139E+02 -.156E+02 -.168E-02 0.676E-03 0.958E-03
-.946E+02 0.716E+02 0.648E+02 0.109E+03 -.841E+02 -.793E+02 -.139E+02 0.127E+02 0.146E+02 -.255E-02 0.201E-02 -.374E-03
-.348E+02 -.107E+02 -.310E+02 0.390E+02 0.218E+02 0.451E+02 -.406E+01 -.112E+02 -.142E+02 -.175E-02 -.952E-04 0.141E-02
0.673E+01 0.614E+02 0.754E+02 -.544E+01 -.743E+02 -.939E+02 -.139E+01 0.136E+02 0.183E+02 0.127E-03 -.129E-02 0.608E-03
0.268E+02 -.169E+02 0.845E+02 -.403E+02 0.255E+02 -.103E+03 0.134E+02 -.867E+01 0.188E+02 -.324E-02 0.195E-02 0.675E-04
0.508E+02 0.221E+02 -.901E+02 -.587E+02 -.328E+02 0.107E+03 0.812E+01 0.109E+02 -.168E+02 0.546E-03 -.876E-03 -.102E-02
0.582E+02 -.309E+02 0.685E+02 -.712E+02 0.402E+02 -.825E+02 0.129E+02 -.963E+01 0.143E+02 0.347E-02 0.116E-02 -.197E-02
0.398E+02 0.504E+02 -.633E+02 -.513E+02 -.635E+02 0.759E+02 0.119E+02 0.133E+02 -.124E+02 -.206E-02 -.543E-03 -.806E-03
-.261E+02 -.139E+02 -.647E+02 0.394E+02 0.239E+02 0.775E+02 -.137E+02 -.104E+02 -.128E+02 -.171E-02 -.285E-02 0.135E-03
-.407E+02 0.528E+02 0.664E+02 0.537E+02 -.608E+02 -.831E+02 -.131E+02 0.801E+01 0.168E+02 -.235E-02 -.129E-02 0.446E-03
-.267E+02 -.452E+02 -.512E+02 0.325E+02 0.581E+02 0.673E+02 -.571E+01 -.129E+02 -.162E+02 -.266E-02 -.123E-02 0.315E-02
-.136E+02 0.660E+02 0.576E+02 0.207E+02 -.787E+02 -.755E+02 -.697E+01 0.127E+02 0.179E+02 0.750E-03 0.399E-03 0.264E-02
0.268E+02 -.179E+02 0.710E+02 -.351E+02 0.252E+02 -.859E+02 0.855E+01 -.761E+01 0.147E+02 -.787E-03 0.188E-03 0.149E-02
0.177E+01 0.160E+02 -.650E+02 0.680E+00 -.264E+02 0.778E+02 -.253E+01 0.110E+02 -.127E+02 0.890E-03 -.232E-02 0.976E-03
0.695E+02 -.290E+02 0.786E+02 -.851E+02 0.366E+02 -.991E+02 0.160E+02 -.769E+01 0.207E+02 0.120E-02 0.785E-03 0.475E-03
0.543E+02 0.359E+02 -.752E+02 -.665E+02 -.457E+02 0.901E+02 0.123E+02 0.101E+02 -.150E+02 -.176E-02 -.454E-03 0.206E-02
-.828E+02 0.334E+02 0.702E+02 0.974E+02 -.433E+02 -.835E+02 -.143E+02 0.104E+02 0.136E+02 -.608E-02 0.114E-02 -.157E-02
-.548E+02 -.372E+02 -.441E+02 0.643E+02 0.463E+02 0.597E+02 -.942E+01 -.941E+01 -.155E+02 -.316E-02 0.399E-03 -.137E-02
-.216E+02 0.622E+02 0.751E+02 0.305E+02 -.791E+02 -.952E+02 -.874E+01 0.164E+02 0.206E+02 0.185E-02 0.399E-02 -.358E-02
0.388E+02 -.169E+02 0.586E+02 -.510E+02 0.221E+02 -.706E+02 0.123E+02 -.556E+01 0.117E+02 -.372E-02 0.944E-03 -.124E-02
-.352E+02 -.144E+02 -.514E+02 0.464E+02 0.447E+01 0.638E+02 -.114E+02 0.102E+02 -.120E+02 0.523E-03 0.198E-02 -.219E-02
0.570E+02 -.514E+02 0.615E+02 -.745E+02 0.600E+02 -.781E+02 0.175E+02 -.887E+01 0.175E+02 0.316E-02 0.787E-03 -.207E-02
0.616E+02 0.271E+02 -.810E+02 -.736E+02 -.371E+02 0.966E+02 0.123E+02 0.103E+02 -.154E+02 -.234E-04 0.237E-02 -.176E-02
-.410E+02 0.604E+02 0.508E+02 0.524E+02 -.752E+02 -.619E+02 -.117E+02 0.149E+02 0.106E+02 -.155E-02 -.177E-03 0.709E-03
0.131E+02 -.768E+02 -.770E+02 -.169E+02 0.917E+02 0.968E+02 0.388E+01 -.150E+02 -.200E+02 0.132E-02 0.526E-04 0.586E-03
0.262E+02 0.326E+02 0.591E+02 -.348E+02 -.443E+02 -.715E+02 0.871E+01 0.118E+02 0.123E+02 0.211E-02 -.162E-02 0.129E-02
-.436E+02 -.482E+02 0.852E+02 0.565E+02 0.574E+02 -.986E+02 -.130E+02 -.985E+01 0.128E+02 0.617E-03 0.450E-03 -.346E-03
-.156E+02 0.506E+02 -.731E+02 0.204E+02 -.626E+02 0.894E+02 -.492E+01 0.127E+02 -.157E+02 0.117E-02 -.218E-02 -.725E-03
0.317E+02 -.735E+01 0.867E+02 -.424E+02 0.716E+01 -.103E+03 0.112E+02 0.380E+00 0.159E+02 0.384E-03 0.508E-03 0.750E-03
0.434E+02 -.219E+02 -.597E+02 -.558E+02 0.274E+02 0.764E+02 0.123E+02 -.549E+01 -.171E+02 0.290E-02 -.112E-02 0.117E-03
-.502E+02 -.772E+01 -.904E+02 0.650E+02 0.636E+01 0.110E+03 -.155E+02 0.153E+01 -.195E+02 0.410E-02 -.458E-02 0.837E-03
-.295E+02 -.925E+01 0.696E+02 0.430E+02 0.732E+01 -.866E+02 -.141E+02 0.178E+01 0.168E+02 0.382E-02 -.273E-02 0.156E-02
0.140E+02 -.643E+02 -.770E+02 -.180E+02 0.781E+02 0.921E+02 0.430E+01 -.139E+02 -.155E+02 0.334E-02 -.373E-02 0.303E-03
-.173E+02 -.441E+02 0.496E+02 0.260E+02 0.559E+02 -.610E+02 -.897E+01 -.119E+02 0.114E+02 0.239E-02 -.344E-02 0.754E-04
-.167E+02 0.981E+02 -.779E+02 0.222E+02 -.112E+03 0.926E+02 -.570E+01 0.138E+02 -.146E+02 0.887E-03 0.669E-03 0.641E-03
0.326E+02 0.641E+02 0.425E+02 -.426E+02 -.712E+02 -.558E+02 0.103E+02 0.707E+01 0.130E+02 0.166E-02 -.158E-02 -.548E-03
0.305E+02 -.171E+02 -.749E+02 -.394E+02 0.282E+02 0.906E+02 0.879E+01 -.109E+02 -.160E+02 0.204E-02 -.123E-02 0.165E-02
-.519E+02 0.498E+00 -.339E+02 0.649E+02 -.763E+01 0.508E+02 -.133E+02 0.701E+01 -.169E+02 0.407E-03 0.423E-03 -.163E-02
0.505E-01 -.588E+02 0.955E+02 0.741E+01 0.646E+02 -.110E+03 -.812E+01 -.620E+01 0.140E+02 0.375E-03 0.480E-03 -.107E-02
0.193E+02 -.599E+01 -.351E+02 -.259E+02 0.151E+02 0.452E+02 0.659E+01 -.969E+01 -.975E+01 0.205E-02 -.137E-02 -.676E-03
-.190E+02 0.317E+02 0.917E+02 0.262E+02 -.421E+02 -.109E+03 -.717E+01 0.103E+02 0.179E+02 0.341E-02 0.192E-02 -.206E-03
0.696E+01 -.462E+02 0.532E+02 -.963E+01 0.605E+02 -.702E+02 0.253E+01 -.144E+02 0.168E+02 0.269E-02 -.253E-02 -.486E-03
0.407E+02 0.522E+02 -.425E+02 -.464E+02 -.651E+02 0.582E+02 0.549E+01 0.127E+02 -.159E+02 0.462E-02 0.506E-02 0.501E-02
0.673E+02 -.364E+02 0.647E+02 -.803E+02 0.480E+02 -.762E+02 0.128E+02 -.118E+02 0.116E+02 0.458E-02 0.747E-03 0.102E-02
-.308E+02 -.275E+01 -.807E+02 0.429E+02 0.850E+01 0.966E+02 -.124E+02 -.588E+01 -.157E+02 0.306E-02 0.251E-02 0.688E-03
-.226E+02 0.413E+02 0.650E+02 0.382E+02 -.478E+02 -.832E+02 -.155E+02 0.669E+01 0.183E+02 0.198E-02 0.113E-02 0.894E-05
0.507E+02 -.637E+01 -.486E+02 -.598E+02 0.176E+02 0.607E+02 0.908E+01 -.117E+02 -.118E+02 0.265E-02 0.128E-02 -.345E-03
-.265E+02 0.486E+02 0.642E+02 0.316E+02 -.605E+02 -.810E+02 -.535E+01 0.125E+02 0.167E+02 0.270E-02 0.162E-02 -.224E-03
0.113E+02 -.387E+02 0.733E+02 -.132E+02 0.513E+02 -.903E+02 0.198E+01 -.129E+02 0.169E+02 0.388E-02 0.345E-02 0.302E-03
0.181E+02 0.404E+02 -.789E+02 -.263E+02 -.512E+02 0.962E+02 0.836E+01 0.111E+02 -.170E+02 0.348E-02 -.270E-03 -.357E-02
0.415E+02 -.350E+02 0.516E+02 -.549E+02 0.452E+02 -.640E+02 0.131E+02 -.104E+02 0.128E+02 0.403E-02 0.418E-02 -.409E-02
0.391E+02 0.527E+02 -.564E+02 -.510E+02 -.640E+02 0.693E+02 0.124E+02 0.114E+02 -.128E+02 0.423E-02 0.187E-02 -.185E-02
-.509E+02 -.748E+01 -.917E+02 0.633E+02 0.157E+02 0.109E+03 -.133E+02 -.832E+01 -.172E+02 0.401E-02 -.116E-02 -.942E-03
-.462E+02 0.462E+02 0.721E+02 0.619E+02 -.505E+02 -.918E+02 -.160E+02 0.431E+01 0.200E+02 0.191E-02 -.163E-02 -.185E-03
-.345E+02 -.157E+02 -.102E+03 0.412E+02 0.279E+02 0.122E+03 -.679E+01 -.124E+02 -.200E+02 0.258E-02 0.152E-02 0.192E-02
-.492E+01 0.520E+02 0.753E+02 0.756E+01 -.645E+02 -.926E+02 -.268E+01 0.126E+02 0.175E+02 0.275E-02 0.881E-03 0.534E-02
0.545E+01 -.321E+02 0.705E+02 -.749E+01 0.435E+02 -.856E+02 0.225E+01 -.119E+02 0.149E+02 0.181E-02 0.169E-02 0.562E-03
-.173E+02 0.250E+02 -.673E+02 0.215E+02 -.363E+02 0.819E+02 -.422E+01 0.119E+02 -.144E+02 0.242E-02 -.372E-02 0.369E-02
0.426E+02 -.322E+02 0.675E+02 -.586E+02 0.400E+02 -.853E+02 0.161E+02 -.784E+01 0.181E+02 0.409E-03 -.771E-03 0.426E-02
0.414E+02 0.289E+02 -.799E+02 -.541E+02 -.364E+02 0.956E+02 0.128E+02 0.752E+01 -.157E+02 0.381E-02 -.240E-03 0.356E-02
-.423E+02 -.414E+02 -.690E+02 0.570E+02 0.525E+02 0.844E+02 -.148E+02 -.114E+02 -.154E+02 0.594E-02 0.148E-02 0.223E-02
-.119E+02 0.482E+02 0.665E+02 0.235E+02 -.591E+02 -.796E+02 -.117E+02 0.109E+02 0.129E+02 0.519E-02 0.218E-02 0.148E-02
-.909E+01 -.398E+02 -.700E+02 0.127E+02 0.520E+02 0.880E+02 -.378E+01 -.126E+02 -.183E+02 0.569E-02 0.274E-02 -.155E-02
-.221E+02 0.386E+02 0.769E+02 0.234E+02 -.541E+02 -.951E+02 -.108E+01 0.154E+02 0.185E+02 0.233E-02 0.177E-02 -.715E-02
0.104E+02 -.436E+02 0.703E+02 -.125E+02 0.539E+02 -.859E+02 0.222E+01 -.109E+02 0.153E+02 0.572E-02 -.116E-02 -.450E-03
-.483E+02 -.386E+01 -.496E+02 0.582E+02 -.756E+01 0.636E+02 -.992E+01 0.118E+02 -.135E+02 0.322E-05 -.863E-03 -.519E-02
0.387E+02 -.428E+02 0.510E+02 -.539E+02 0.482E+02 -.672E+02 0.152E+02 -.549E+01 0.170E+02 0.277E-02 -.261E-02 -.564E-02
0.326E+02 -.663E+01 -.714E+02 -.434E+02 0.368E+01 0.863E+02 0.111E+02 0.296E+01 -.148E+02 0.489E-02 -.425E-03 -.334E-02
-.465E+02 -.436E+02 -.599E+02 0.603E+02 0.564E+02 0.723E+02 -.139E+02 -.129E+02 -.124E+02 0.165E-02 0.598E-03 -.140E-02
-.906E+01 0.493E+02 0.541E+02 0.204E+02 -.606E+02 -.671E+02 -.118E+02 0.109E+02 0.126E+02 0.347E-02 0.162E-02 -.529E-03
-.103E+02 -.625E+02 -.715E+02 0.790E+01 0.752E+02 0.891E+02 0.255E+01 -.128E+02 -.176E+02 -.564E-03 0.440E-03 0.134E-02
-.564E+02 0.283E+02 0.419E+02 0.623E+02 -.379E+02 -.551E+02 -.580E+01 0.101E+02 0.129E+02 -.303E-02 -.178E-02 0.162E-02
-.312E+02 -.598E+02 0.892E+02 0.386E+02 0.746E+02 -.105E+03 -.781E+01 -.146E+02 0.162E+02 -.609E-03 0.113E-02 -.101E-02
-.551E+00 0.545E+02 -.746E+02 -.519E+01 -.649E+02 0.904E+02 0.583E+01 0.108E+02 -.155E+02 -.277E-02 -.289E-03 -.396E-03
0.309E+02 -.355E+02 0.671E+02 -.436E+02 0.440E+02 -.794E+02 0.133E+02 -.860E+01 0.122E+02 -.290E-02 0.975E-03 -.108E-02
0.328E+02 0.354E+02 -.580E+02 -.455E+02 -.444E+02 0.737E+02 0.130E+02 0.903E+01 -.157E+02 -.167E-02 0.863E-03 -.483E-03
-.926E+02 -.423E+02 -.729E+02 0.108E+03 0.499E+02 0.868E+02 -.154E+02 -.772E+01 -.141E+02 -.466E-02 -.409E-02 0.207E-02
-.486E+02 -.173E+02 0.672E+02 0.601E+02 0.181E+02 -.826E+02 -.118E+02 -.899E+00 0.152E+02 0.118E-03 -.440E-02 0.322E-02
-.517E+01 -.589E+02 -.830E+02 0.315E+01 0.700E+02 0.970E+02 0.213E+01 -.113E+02 -.138E+02 -.194E-02 -.548E-02 -.205E-02
-.385E+02 -.238E+02 0.382E+02 0.464E+02 0.345E+02 -.486E+02 -.811E+01 -.108E+02 0.105E+02 -.102E-02 -.367E-02 -.505E-03
-.199E+02 0.103E+03 -.774E+02 0.233E+02 -.117E+03 0.940E+02 -.328E+01 0.143E+02 -.162E+02 -.874E-03 0.106E-02 0.132E-02
0.281E+02 0.292E+02 0.548E+02 -.384E+02 -.259E+02 -.676E+02 0.111E+02 -.350E+01 0.123E+02 -.187E-02 -.510E-03 0.130E-02
0.176E+02 -.626E+01 -.791E+02 -.282E+02 0.183E+02 0.963E+02 0.107E+02 -.122E+02 -.175E+02 -.176E-03 0.119E-02 -.383E-03
-.546E+02 -.853E+01 -.488E+02 0.670E+02 0.487E+01 0.670E+02 -.131E+02 0.356E+01 -.179E+02 -.936E-03 0.193E-02 0.380E-03
-.219E+02 -.417E+02 0.103E+03 0.311E+02 0.448E+02 -.118E+03 -.982E+01 -.339E+01 0.149E+02 -.713E-03 0.649E-03 -.357E-03
-.947E+01 -.262E+02 -.554E+02 0.103E+02 0.375E+02 0.710E+02 -.886E+00 -.121E+02 -.155E+02 0.405E-03 0.259E-02 -.140E-02
-.353E+02 0.491E+02 0.759E+02 0.394E+02 -.609E+02 -.904E+02 -.413E+01 0.119E+02 0.145E+02 -.305E-02 0.387E-02 -.146E-02
0.166E+02 -.343E+02 0.737E+02 -.218E+02 0.450E+02 -.898E+02 0.518E+01 -.111E+02 0.160E+02 0.899E-03 -.115E-02 0.803E-03
0.704E+01 0.455E+02 -.580E+02 -.142E+02 -.574E+02 0.748E+02 0.752E+01 0.121E+02 -.170E+02 -.420E-02 0.295E-02 0.200E-02
0.327E+02 -.310E+02 0.659E+02 -.444E+02 0.411E+02 -.776E+02 0.124E+02 -.103E+02 0.114E+02 -.404E-02 -.813E-03 0.164E-02
0.333E+02 0.412E+02 -.436E+02 -.460E+02 -.513E+02 0.560E+02 0.129E+02 0.104E+02 -.124E+02 -.321E-03 0.125E-02 0.104E-02
-.623E+02 0.160E+01 -.783E+02 0.759E+02 0.448E+01 0.944E+02 -.137E+02 -.624E+01 -.161E+02 -.328E-02 0.320E-02 0.982E-03
-.582E+02 0.383E+02 0.762E+02 0.746E+02 -.439E+02 -.949E+02 -.166E+02 0.555E+01 0.188E+02 0.838E-03 0.260E-02 0.146E-02
0.320E+02 -.109E+02 -.603E+02 -.420E+02 0.239E+02 0.740E+02 0.101E+02 -.134E+02 -.138E+02 0.570E-03 0.253E-02 -.421E-03
-.245E+02 0.450E+02 0.557E+02 0.295E+02 -.564E+02 -.712E+02 -.531E+01 0.118E+02 0.155E+02 -.350E-02 0.368E-03 0.108E-03
0.100E+02 -.394E+02 0.764E+02 -.148E+02 0.527E+02 -.958E+02 0.505E+01 -.137E+02 0.193E+02 -.438E-04 0.662E-02 0.192E-03
0.417E+02 0.182E+02 -.979E+02 -.520E+02 -.271E+02 0.115E+03 0.105E+02 0.913E+01 -.173E+02 -.351E-02 -.255E-02 -.264E-02
0.316E+02 -.409E+02 0.502E+02 -.444E+02 0.526E+02 -.648E+02 0.134E+02 -.117E+02 0.147E+02 -.636E-02 0.576E-03 -.177E-02
0.260E+02 0.484E+02 -.771E+02 -.377E+02 -.610E+02 0.899E+02 0.124E+02 0.126E+02 -.124E+02 -.233E-02 0.229E-02 -.282E-02
-.472E+02 -.247E+02 -.729E+02 0.603E+02 0.353E+02 0.876E+02 -.134E+02 -.109E+02 -.149E+02 -.262E-02 -.483E-03 0.109E-02
-.462E+02 0.406E+02 0.520E+02 0.598E+02 -.473E+02 -.669E+02 -.139E+02 0.678E+01 0.151E+02 0.109E-02 0.103E-02 0.632E-03
-.509E+02 -.415E+02 -.393E+02 0.581E+02 0.551E+02 0.537E+02 -.706E+01 -.131E+02 -.150E+02 -.822E-03 -.359E-02 0.367E-02
-.277E+02 0.349E+02 0.758E+02 0.306E+02 -.462E+02 -.923E+02 -.288E+01 0.118E+02 0.163E+02 -.371E-02 -.104E-02 0.468E-02
0.105E+02 -.204E+02 0.822E+02 -.191E+02 0.290E+02 -.995E+02 0.860E+01 -.884E+01 0.173E+02 -.999E-03 -.805E-03 0.152E-02
0.283E+02 0.958E+00 -.734E+02 -.401E+02 -.753E+01 0.905E+02 0.117E+02 0.679E+01 -.172E+02 -.440E-02 -.331E-02 0.416E-02
0.369E+02 -.399E+02 0.544E+02 -.495E+02 0.499E+02 -.680E+02 0.128E+02 -.102E+02 0.139E+02 -.151E-02 -.849E-03 0.300E-02
0.220E+02 0.326E+02 -.528E+02 -.343E+02 -.423E+02 0.651E+02 0.126E+02 0.979E+01 -.125E+02 -.149E-02 -.174E-02 0.548E-02
-.584E+02 -.317E+02 -.742E+02 0.722E+02 0.386E+02 0.909E+02 -.141E+02 -.693E+01 -.166E+02 -.675E-02 0.105E-02 0.138E-02
-.405E+02 0.292E+02 0.722E+02 0.525E+02 -.381E+02 -.871E+02 -.125E+02 0.896E+01 0.146E+02 0.684E-03 0.254E-02 0.448E-02
-.167E+02 -.518E+02 -.887E+02 0.197E+02 0.650E+02 0.107E+03 -.319E+01 -.134E+02 -.179E+02 -.277E-02 0.288E-02 -.311E-02
-.256E+02 0.497E+02 0.630E+02 0.325E+02 -.626E+02 -.820E+02 -.689E+01 0.136E+02 0.185E+02 -.502E-02 -.301E-03 -.398E-02
-.637E+00 -.595E+02 0.691E+02 -.632E+00 0.719E+02 -.880E+02 0.139E+01 -.130E+02 0.189E+02 -.188E-02 -.171E-02 -.739E-03
-.180E+02 -.394E+01 -.539E+02 0.227E+02 -.675E+01 0.684E+02 -.472E+01 0.110E+02 -.143E+02 -.253E-02 0.688E-03 -.325E-02
0.449E+02 -.939E+02 0.583E+02 -.580E+02 0.109E+03 -.756E+02 0.135E+02 -.149E+02 0.178E+02 -.533E-02 -.223E-03 -.393E-02
0.374E+02 0.106E+02 -.724E+02 -.485E+02 -.175E+02 0.846E+02 0.115E+02 0.694E+01 -.118E+02 -.466E-02 -.923E-03 -.769E-02
-.792E+02 0.538E+02 0.520E+02 0.917E+02 -.662E+02 -.630E+02 -.129E+02 0.125E+02 0.105E+02 0.301E-03 -.108E-02 -.182E-02
0.120E+02 -.171E+02 0.244E+02 -.143E+02 0.197E+02 -.243E+02 0.204E+01 -.199E+01 -.254E+00 -.261E-02 -.176E-02 0.658E-03
0.320E+01 -.233E+02 0.183E+02 -.360E+00 0.260E+02 -.183E+02 -.204E+01 -.228E+01 -.180E+00 -.250E-03 0.427E-03 0.331E-03
0.198E+02 0.151E+02 -.217E+02 -.222E+02 -.182E+02 0.215E+02 0.209E+01 0.244E+01 0.359E+00 -.834E-04 0.123E-02 -.248E-03
0.658E+01 0.861E+01 -.279E+02 -.792E+01 -.125E+02 0.287E+02 0.122E+01 0.353E+01 -.239E+00 0.423E-03 0.115E-02 -.964E-03
0.137E+02 0.787E+01 -.313E+02 -.147E+02 -.118E+02 0.327E+02 0.718E+00 0.323E+01 -.808E+00 -.542E-03 0.190E-02 -.502E-03
-.203E+01 -.160E+02 0.249E+02 0.505E+01 0.182E+02 -.250E+02 -.283E+01 -.203E+01 -.228E+00 0.170E-03 -.107E-02 -.289E-03
-.576E+01 -.555E+01 -.251E+02 0.737E+01 0.932E+01 0.261E+02 -.160E+01 -.321E+01 -.283E+00 0.228E-02 -.512E-03 0.659E-03
-.613E+01 -.172E+02 0.220E+02 0.875E+01 0.204E+02 -.213E+02 -.210E+01 -.268E+01 -.930E+00 -.100E-02 -.113E-03 -.142E-02
0.260E+01 0.581E+01 -.251E+02 -.411E+01 -.884E+01 0.255E+02 0.104E+01 0.489E+01 -.133E+01 -.242E-02 -.696E-03 -.304E-03
0.283E+01 0.326E+02 -.318E+01 -.311E+01 -.375E+02 0.534E+01 -.271E+00 0.487E+01 -.231E+01 -.664E-03 -.206E-03 -.697E-05
0.427E+02 -.471E+01 -.460E+01 -.481E+02 0.487E+01 0.659E+01 0.506E+01 0.355E+00 -.213E+01 0.338E-03 0.221E-03 -.188E-03
0.578E+01 -.389E+02 0.438E+01 -.607E+01 0.442E+02 -.624E+01 -.177E+00 -.503E+01 0.205E+01 -.269E-05 0.239E-03 0.297E-05
0.123E+02 -.363E+02 0.890E+01 -.133E+02 0.414E+02 -.113E+02 0.673E+00 -.477E+01 0.260E+01 0.677E-04 -.299E-03 0.122E-03
0.213E+02 -.349E+02 0.139E+02 -.229E+02 0.402E+02 -.170E+02 0.118E+01 -.461E+01 0.302E+01 0.911E-04 0.445E-03 -.201E-03
0.391E+02 -.632E+01 -.395E+01 -.438E+02 0.661E+01 0.593E+01 0.475E+01 0.217E+00 -.231E+01 0.491E-03 -.156E-03 -.304E-03
-.112E+02 0.382E+02 0.118E+02 0.122E+02 -.437E+02 -.144E+02 -.613E+00 0.483E+01 0.271E+01 0.510E-03 -.434E-03 -.152E-03
0.414E+02 0.597E+00 0.623E-01 -.466E+02 -.974E+00 0.149E+01 0.507E+01 0.796E+00 -.164E+01 -.318E-03 -.119E-03 -.419E-03
0.146E+02 -.303E+02 0.876E+01 -.151E+02 0.325E+02 -.967E+01 0.585E+00 -.371E+01 0.208E+01 -.540E-03 -.153E-03 -.298E-03
-.137E+02 0.885E+00 0.335E+02 0.166E+02 -.131E+01 -.375E+02 -.342E+01 0.767E+00 0.394E+01 -.490E-03 -.439E-03 0.276E-03
0.577E+01 0.125E+02 0.322E+02 -.605E+01 -.156E+02 -.366E+02 0.470E+00 0.352E+01 0.410E+01 0.851E-04 0.195E-03 0.238E-03
-.113E+02 -.662E-02 -.346E+02 0.144E+02 0.298E+00 0.388E+02 -.343E+01 -.522E+00 -.406E+01 0.118E-03 0.308E-03 -.158E-03
-.163E+02 -.115E+02 -.318E+02 0.193E+02 0.128E+02 0.354E+02 -.349E+01 -.155E+01 -.357E+01 0.510E-03 0.242E-03 -.138E-03
-.158E+02 -.144E+02 -.309E+02 0.192E+02 0.164E+02 0.345E+02 -.370E+01 -.203E+01 -.338E+01 0.905E-04 0.505E-03 0.918E-04
0.656E+01 0.131E+02 0.334E+02 -.716E+01 -.159E+02 -.373E+02 0.876E+00 0.331E+01 0.394E+01 0.323E-03 -.450E-03 -.175E-03
0.161E+02 0.869E+01 -.308E+02 -.191E+02 -.993E+01 0.344E+02 0.359E+01 0.145E+01 -.353E+01 0.135E-03 -.825E-04 0.455E-03
-.162E+01 0.127E+02 0.386E+02 0.197E+01 -.157E+02 -.434E+02 -.143E+00 0.317E+01 0.446E+01 -.568E-03 -.359E-03 -.786E-03
-.159E+02 -.127E+02 -.306E+02 0.191E+02 0.144E+02 0.344E+02 -.369E+01 -.191E+01 -.350E+01 -.414E-03 -.939E-04 0.300E-03
-----------------------------------------------------------------------------------------------
-.244E+02 0.248E+02 -.151E+02 -.119E-11 -.119E-11 0.767E-12 0.243E+02 -.248E+02 0.152E+02 0.496E-03 0.113E-01 0.481E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.48206 1.33554 0.20148 -0.116753 0.035666 -0.325322
4.10113 0.99463 5.50726 0.241369 -0.215419 -0.228189
1.08477 3.96876 1.86128 -0.110077 -0.156329 0.051844
3.53709 3.42789 3.62266 0.167544 -0.100890 -0.151647
1.73368 1.34481 7.46877 -0.608781 -0.162238 0.566173
3.94630 0.77812 13.10059 0.261699 -0.022494 -0.253015
0.95625 3.93552 9.22331 -0.304524 -0.200702 0.757308
3.37406 3.38899 11.07721 0.032981 -0.176472 0.254631
1.68015 6.43260 -0.04878 -0.055137 -0.005559 -0.191539
4.09667 5.95973 5.33444 -0.251140 -0.079328 -0.047471
0.95488 8.81044 1.80958 -0.406003 -0.336798 0.730419
3.43319 8.35524 3.47876 0.336273 -0.117570 0.364785
1.45579 6.39588 7.34017 0.118245 0.133159 -0.526040
4.09490 5.94734 12.73731 -0.319836 -0.551412 0.218536
0.85761 8.75367 9.12627 -0.227014 0.178051 0.298752
3.36276 8.30952 10.90837 0.151635 -0.392041 -0.361180
1.41015 11.27742 0.01344 0.312243 0.520779 0.334001
4.05020 10.79887 5.36811 0.231100 -0.116161 0.175244
0.75973 13.65272 1.98509 0.038349 0.026314 0.103624
3.38074 13.21975 3.62278 0.088066 0.285867 -0.050347
1.46489 11.23714 7.38162 0.047883 0.425786 -0.293533
3.99462 10.73167 12.74217 0.256378 0.188819 -0.169342
1.07169 13.65727 9.33008 0.131592 0.459708 0.003006
3.60591 13.12138 11.04217 -0.224563 0.691893 -1.015497
6.45699 1.40786 0.18999 0.391050 0.307930 0.224728
8.91272 1.00208 5.56883 0.243043 0.097226 -0.221655
5.99847 4.02984 1.78906 -0.158444 0.383056 0.399631
8.39311 3.48354 3.69920 -0.073556 -0.296720 0.098777
6.52141 1.51252 7.38340 0.211747 -0.222701 0.551535
8.81798 0.79434 13.03117 0.356451 -0.085647 -0.214743
5.88084 4.01045 9.19996 -0.166713 -0.222746 0.131596
8.24874 3.47923 11.10692 0.037917 -0.179912 0.340287
6.46843 6.50251 14.52141 0.420837 -0.231231 -0.095744
8.96426 5.92829 5.50853 -0.035697 -0.398960 -0.227424
5.82614 8.88367 1.63888 0.108814 0.162238 0.200528
8.35549 8.34192 3.71127 -0.198328 0.191329 -0.628619
6.41006 6.40200 7.23295 0.475742 0.241255 -0.485582
9.02688 5.91587 12.89384 0.448353 -0.305787 -0.218045
5.86281 8.80811 9.11491 0.250185 0.358894 0.260622
8.28291 8.29817 11.02361 -0.012168 -0.300099 -0.603923
6.38260 11.34188 -0.07905 0.304332 0.455529 0.732194
8.84745 10.80659 5.51581 0.290688 0.341964 0.355306
5.75627 13.73806 1.89165 0.061989 -0.232807 -0.040933
8.21269 13.25952 3.73461 -0.068138 0.035724 -0.469902
6.43432 11.28135 7.33060 0.257503 0.288789 0.278484
8.78457 10.74867 12.82124 0.165573 0.107134 -0.032130
5.89467 13.77763 9.17876 0.390412 -0.168266 -0.049551
8.42226 13.17921 10.99291 -0.121874 0.118663 -0.703295
11.30009 1.41539 0.14055 0.400595 -0.288583 -0.192497
13.80066 0.81148 5.56448 0.095930 0.078911 0.179226
10.93807 3.89976 1.91700 -0.130371 0.107275 -0.644138
13.35758 3.37787 3.75630 0.030049 -0.085555 0.027438
11.42276 1.59803 7.38638 -0.215336 -0.196438 0.230867
13.71454 0.86591 13.02616 0.231094 0.057282 0.031617
10.73460 4.07810 9.27079 0.310609 -0.115091 0.109799
13.13653 3.62746 11.12384 -0.145583 -0.466033 0.057610
11.45596 6.41519 0.06484 -0.322241 0.160239 -0.213521
13.73651 5.84509 5.61852 -0.223906 -0.079290 -0.577379
10.79839 8.87408 1.86485 0.298104 -0.612080 0.489003
13.23873 8.29870 3.72188 -0.392192 -0.083267 0.149359
11.25596 6.47456 7.36998 0.311321 0.126749 -0.140832
13.90883 5.99610 12.93527 -0.205050 -0.256672 -0.117255
10.71502 8.87081 9.17039 0.229902 0.273785 0.104132
13.17520 8.35166 11.00186 -0.546690 -0.448331 -0.139778
11.18991 11.31151 -0.01101 0.140157 0.053921 0.678886
13.73883 10.74054 5.55182 -0.494218 -0.450797 0.082480
10.54215 13.69557 1.85705 -0.036965 -0.088178 0.146854
12.98111 13.17492 3.76115 -0.105751 0.007501 -0.308141
11.30952 11.28392 7.34569 0.171115 0.469732 0.440514
13.80332 10.80045 12.75580 -0.050922 -0.335828 0.425366
10.82543 13.75774 9.12639 0.105943 0.167468 -0.360498
13.33245 13.23795 10.98391 -0.115540 -0.524598 -0.318410
1.06899 0.46302 1.51477 0.204335 -0.143864 -0.173686
3.77361 1.91184 4.19839 0.131609 0.281932 0.019983
1.35804 2.90897 0.63080 -0.109819 -0.059070 0.139790
3.81511 4.41268 4.87795 0.073232 0.339478 0.333339
4.44751 3.75093 2.28857 0.462875 0.014219 0.054028
1.98556 3.56568 3.16163 0.192044 0.111661 -0.150088
3.26106 1.38331 6.85732 0.005502 0.098020 0.047009
1.62752 0.38464 8.82558 0.238232 -0.032742 -0.112098
1.29952 2.83151 8.06214 -0.053982 -0.369634 -0.384760
3.82484 4.37687 12.31125 0.013675 0.357320 0.321493
4.40432 3.56229 9.79624 0.362411 0.091029 -0.366357
1.87957 3.75954 10.56073 -0.191700 0.245630 -0.452044
3.01036 0.93116 -0.27729 -0.450112 -0.203751 0.117715
0.52544 1.09039 13.59965 -0.176936 -0.077097 -0.165167
1.51346 5.44135 1.24989 -0.263316 -0.614384 0.041374
3.86705 6.84014 3.95559 0.141739 0.391326 -0.102106
1.16929 7.89768 0.48323 0.254504 -0.468622 -0.177582
3.62087 9.30486 4.82811 0.237542 -0.006961 -0.308915
4.25436 8.89731 2.15973 -0.200033 -0.111699 0.052859
1.88102 8.26151 3.04711 -0.146518 0.439726 -0.221457
0.55900 5.80647 6.10346 0.226003 0.187180 0.090892
1.30291 5.40348 8.62875 0.046799 -0.106044 -0.174539
3.77471 6.79558 11.39368 -0.103533 0.650642 -0.218290
0.81331 7.82433 7.80745 0.002273 -0.116208 0.142586
3.48952 9.25028 12.24720 0.200421 0.183401 0.002686
4.31096 8.79280 9.64102 -0.133678 -0.246390 0.370941
1.83241 8.22038 10.32983 0.340560 0.229277 0.114909
3.21880 6.44522 14.05921 -0.429028 -0.327625 0.021406
0.74428 6.02292 13.40603 -0.177627 0.039420 0.073879
1.32938 10.31158 1.33443 0.141276 0.040232 -0.076734
3.89126 11.73364 4.02586 0.129691 -0.096289 -0.060756
0.82620 12.71328 0.64953 0.234096 -0.333920 -0.178488
3.76952 14.18846 4.92160 -0.076086 0.552387 0.058485
4.15831 13.65832 2.26034 0.378233 -0.070067 0.162100
1.77921 13.19684 3.21832 0.130561 0.347243 -0.151162
0.55326 10.74308 6.08581 0.247230 0.477209 0.309910
1.39480 10.20432 8.63092 0.043921 -0.222687 0.089409
4.02162 11.59190 11.31630 0.169415 -0.498782 0.469411
0.96202 12.65016 8.06952 0.124001 -0.352029 -0.280867
4.04183 13.97736 12.38922 -0.175250 0.320488 0.330512
4.34522 13.67846 9.66958 -0.105064 -0.267797 0.857929
1.99641 13.15287 10.60528 0.242507 0.290806 0.123103
0.57095 10.66240 13.47505 -0.406469 0.079459 -0.486054
6.02127 0.57229 1.51297 0.104384 -0.129766 -0.159553
8.44172 1.95899 4.31652 0.144358 0.123914 -0.095975
6.52403 2.97571 0.67991 -0.141618 -0.661969 -0.554693
8.77445 4.39221 4.97642 -0.073571 0.654675 0.542949
9.38107 3.68417 2.41685 0.547368 0.185541 -0.319833
6.89970 3.89790 3.16328 -0.055108 0.028411 -0.391425
8.07269 1.22076 6.95023 -0.597484 0.167832 0.016894
5.65545 1.20246 6.02723 -0.554816 -0.159115 -0.235367
6.11087 0.58121 8.67550 0.238797 -0.039274 -0.336627
6.40271 3.02623 7.98955 -0.312702 -0.108980 -0.045962
8.76925 4.37203 12.39111 -0.245732 0.147027 0.046637
9.27673 3.60325 9.83033 0.236959 -0.049597 -0.229230
6.82811 4.03706 10.52236 -0.115741 0.191708 -0.273748
7.93205 0.91393 -0.31433 -0.299185 -0.117672 0.049818
5.44005 1.24668 13.64650 -0.653342 -0.350056 -0.339405
6.08848 5.51260 1.05357 0.087719 -0.584795 0.263531
8.83656 6.86742 4.19641 0.017756 -0.128755 0.217122
6.07645 8.01519 0.26045 -0.145567 -0.107133 -0.130033
8.46105 9.30945 5.03709 -0.147254 -0.233972 -0.198497
9.28685 8.90017 2.47276 -0.211979 -0.205979 0.111425
7.99366 6.29792 6.78129 -0.301766 -0.126484 0.237867
5.66204 6.03040 5.82349 0.112135 0.143695 0.100955
5.91400 5.49006 8.48536 -0.067722 -0.474108 0.211225
8.78108 6.81526 11.54417 -0.231212 0.646651 -0.142043
6.07077 7.92318 7.75815 0.120557 -0.313699 -0.159590
8.32722 9.25120 12.34214 0.172100 0.348626 0.262716
9.20371 8.83756 9.76902 -0.273153 -0.211258 0.349476
6.75720 8.26728 10.37886 0.492438 0.055642 0.144694
8.07861 6.40065 14.13558 -0.908599 -0.138212 0.230501
5.66938 6.11583 13.14856 -0.237959 -0.032471 0.267580
6.26852 10.41853 1.27002 -0.149725 -0.295985 -0.179824
8.59425 11.74723 4.20293 -0.039971 0.068046 0.164159
5.99537 12.85223 0.51716 0.210820 -0.481524 -0.158264
8.65101 14.20216 4.99448 -0.036175 0.576739 0.237622
8.99550 13.67254 2.36377 0.153191 -0.066991 0.308026
6.63471 13.31684 3.22286 0.073350 0.104671 0.035031
7.98137 11.31376 6.81163 -0.205709 -0.257348 -0.049301
5.57566 10.76794 6.02807 -0.095455 0.026002 -0.238866
6.24155 10.34800 8.66687 -0.116003 -0.416707 -0.161584
8.64280 11.62333 11.42720 0.138972 -0.016860 0.300023
6.08424 12.80743 7.87455 0.095877 -0.554306 -0.268262
8.85603 14.00686 12.33181 -0.034106 0.413574 0.509770
9.28532 13.61195 9.64898 -0.014504 -0.187867 0.793444
6.86238 13.41941 10.46642 0.288130 0.013765 0.070670
7.88801 11.36298 14.04019 -0.085275 -0.033263 -0.008247
5.50694 10.76177 13.41159 -0.521342 -0.272085 -0.413066
10.87682 0.50737 1.42316 0.174025 -0.101710 -0.024870
13.73807 1.87220 4.30184 0.075645 0.401471 -0.240443
11.29423 2.96748 0.60299 -0.382197 0.222688 0.328178
13.40086 4.34153 5.06090 0.082671 0.371470 0.334302
14.27593 3.89202 2.47867 0.556677 -0.077036 -0.189050
11.82341 3.42884 3.18856 0.281863 0.056141 0.034619
12.96110 1.41151 6.85837 -0.100297 -0.100483 -0.124412
10.45439 1.31949 6.07903 -0.312817 -0.081330 -0.184920
11.08088 0.56966 8.62563 0.103983 -0.175658 0.097062
11.26815 3.08966 8.06364 -0.201985 -0.141740 0.050571
13.59768 4.46237 12.44427 0.029244 0.279374 0.341106
14.14079 3.84615 9.83800 0.766679 -0.205323 -0.535421
11.66763 4.15478 10.61971 0.102877 -0.185884 -0.434719
12.82908 1.02451 -0.34043 -0.708582 -0.101803 0.304001
10.34193 1.19449 13.55644 -0.582019 -0.233600 -0.383159
11.22944 5.44111 1.37344 -0.040024 -0.740531 0.043605
13.58782 6.80745 4.29416 -0.057310 0.167621 -0.003666
10.99453 7.89887 0.57188 0.028735 -0.367493 -0.179692
13.32351 9.24492 5.05210 0.328641 0.234266 -0.113353
14.17403 8.79463 2.47141 0.587124 -0.202660 -0.341890
11.72621 8.33567 3.10686 0.126257 0.216179 -0.047240
12.83355 6.30590 6.91785 -0.164510 -0.159804 0.084544
10.49486 6.06522 6.00667 -0.170256 -0.091327 0.075044
10.75288 5.58837 8.64114 0.070996 -0.422849 -0.019510
13.66584 6.89451 11.58755 -0.236558 0.456671 -0.083163
10.87119 8.00483 7.79954 0.291391 -0.329194 -0.080316
13.24152 9.33916 12.28929 0.257337 0.215309 0.164615
14.06592 8.84335 9.73356 0.599523 0.005657 0.089732
11.64149 8.29917 10.38890 0.718973 0.048930 0.349019
13.01559 6.46208 14.24303 -0.333335 -0.377998 -0.102421
10.56826 5.99606 13.46559 -0.310970 0.068207 0.206843
11.16508 10.35475 1.34025 0.108797 0.505692 -0.541416
13.44217 11.68824 4.25954 0.008088 0.410061 -0.108718
10.63468 12.77590 0.52229 0.054542 -0.244444 -0.053123
13.07270 14.15194 5.05568 -0.037891 0.221906 -0.107349
13.95682 13.65312 2.53513 0.177566 -0.178061 0.292810
11.46502 13.18665 3.12241 0.308537 0.083620 -0.118646
12.86235 11.18023 6.85334 -0.260639 -0.039254 0.050977
10.39543 10.83854 6.07525 -0.444017 0.071584 -0.322016
11.08824 10.40193 8.71244 -0.127533 -0.199948 -0.078753
13.76457 11.69142 11.37539 0.011174 0.741629 -0.485549
11.02734 12.84747 7.79046 0.116256 -0.639451 -0.045708
13.60770 14.06863 12.36558 -0.047984 0.268437 0.308843
14.23205 13.83487 9.76966 0.443814 0.025695 0.510668
11.80008 13.33436 10.38248 0.318601 0.047350 0.395951
10.28965 10.71870 13.48348 -0.434590 0.025861 -0.453310
0.81584 0.41079 6.13648 -0.277412 0.598797 -0.156331
3.07745 1.66053 11.73804 0.796481 0.360730 -0.168150
3.18153 6.76705 6.72902 -0.231782 -0.598069 0.090082
3.12021 11.65140 6.68892 -0.121447 -0.365904 0.517764
3.04284 11.68736 13.99108 -0.220858 -0.733071 0.578991
7.91902 1.74335 11.72164 0.189981 0.221048 -0.259666
6.68854 7.99527 2.98000 0.015151 0.555423 0.715673
12.89198 1.83379 11.66519 0.527271 0.487473 -0.226472
12.84941 11.65635 14.04845 -0.472603 1.859291 -0.919090
0.86250 14.14785 6.62131 -0.559773 -0.055061 -0.152722
2.07558 1.60381 12.17912 -0.347601 0.523442 -0.146955
3.20422 7.78007 6.30122 -0.462069 0.252188 0.198705
2.95995 12.58914 6.15218 -0.377061 0.408728 0.154634
2.79348 12.55091 13.39276 -0.465524 0.667226 -0.098400
6.93000 1.71383 12.22408 0.022084 0.512143 -0.330657
6.82582 7.06380 2.43529 0.381037 -0.595543 0.131706
11.85761 1.67513 12.01839 -0.105732 0.418093 -0.084359
12.65805 12.65581 13.44520 0.055539 -1.481201 1.166554
1.53596 0.27776 5.30703 -0.521073 0.344768 -0.121651
3.00448 0.93785 10.91472 0.190954 0.346973 -0.327767
3.89678 6.85203 7.56262 -0.341264 -0.230503 0.151775
3.86753 11.95643 7.45300 -0.563048 -0.268835 0.029688
3.80367 12.08096 14.68370 -0.377971 -0.074693 0.199580
7.75658 1.03415 10.88208 0.275861 0.520815 0.002232
5.92071 7.71726 3.73261 0.613248 0.213305 -0.016210
12.93523 1.19372 10.77812 0.207483 0.100723 -0.333791
13.59958 12.01935 0.04126 -0.455348 -0.148841 0.289799
-----------------------------------------------------------------------------------
total drift: -0.087987 -0.033270 0.052837
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1769.5375721439 eV
energy without entropy= -1769.6874228532 energy(sigma->0) = -1769.58752238
d Force = 0.4614672E-01[ 0.121E-05, 0.923E-01] d Energy = 0.4569060E-01 0.456E-03
d Force = 0.1796006E+02[ 0.179E+02, 0.180E+02] d Ewald = 0.1795994E+02 0.118E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3533896E+00 (-0.4017127E+02)
number of electron 1151.9999878 magnetization
augmentation part 78.9031234 magnetization
free energy = -0.176989096602E+04 energy without entropy= -0.177004177494E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.7681090E+00 (-0.9730369E+00)
number of electron 1151.9999876 magnetization
augmentation part 78.9019909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
0.9165
free energy = -0.177065907500E+04 energy without entropy= -0.177081287190E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1122834E+00 (-0.2813748E-01)
number of electron 1151.9999876 magnetization
augmentation part 78.8638265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
1.0389 1.6222
free energy = -0.177054679158E+04 energy without entropy= -0.177069169430E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4152637E-01 (-0.2239451E-01)
number of electron 1151.9999876 magnetization
augmentation part 78.8609676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
1.9570 1.0050 0.6225
free energy = -0.177050526521E+04 energy without entropy= -0.177065598029E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.4911333E-02 (-0.1077260E-01)
number of electron 1151.9999876 magnetization
augmentation part 78.8569069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.0330 0.9522 0.9522 0.4848
free energy = -0.177050035388E+04 energy without entropy= -0.177064200955E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1841585E-02 (-0.2070091E-02)
number of electron 1151.9999876 magnetization
augmentation part 78.8553947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
2.1653 1.0763 1.0763 0.5618 0.5618
free energy = -0.177049851229E+04 energy without entropy= -0.177064022724E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9754912E-03 (-0.5918748E-03)
number of electron 1151.9999876 magnetization
augmentation part 78.8560772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
2.3608 1.2165 1.2165 0.7279 0.7279 0.5147
free energy = -0.177049753680E+04 energy without entropy= -0.177063973729E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6814980E-03 (-0.1104299E-03)
number of electron 1151.9999876 magnetization
augmentation part 78.8565399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
2.4791 1.3911 1.2754 0.9926 0.9926 0.5352 0.5352
free energy = -0.177049685531E+04 energy without entropy= -0.177063755451E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4756507E-03 (-0.1279540E-03)
number of electron 1151.9999876 magnetization
augmentation part 78.8572216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.5993 1.8419 1.0454 1.0454 1.0502 0.5681 0.5681 0.4875
free energy = -0.177049637965E+04 energy without entropy= -0.177063682087E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1562618E-03 (-0.1031738E-03)
number of electron 1151.9999876 magnetization
augmentation part 78.8578341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
2.6478 1.9030 1.0392 1.0392 1.0027 0.5705 0.5705 0.4379 0.4379
free energy = -0.177049622339E+04 energy without entropy= -0.177063611912E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5453173E-04 (-0.2092947E-04)
number of electron 1151.9999876 magnetization
augmentation part 78.8575881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
2.6760 2.0338 1.0783 1.0783 0.9156 0.6763 0.6763 0.5687 0.5687 0.4923
free energy = -0.177049616886E+04 energy without entropy= -0.177063577795E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.5270100E-04 (-0.2748951E-05)
number of electron 1151.9999876 magnetization
augmentation part 78.8576037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
3.1501 2.5069 1.3745 1.3745 1.0309 1.0309 0.7617 0.7617 0.5418 0.5488
0.5488
free energy = -0.177049611616E+04 energy without entropy= -0.177063550443E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.5379744E-04 (-0.1308626E-04)
number of electron 1151.9999876 magnetization
augmentation part 78.8574566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
3.7294 2.4925 1.7178 1.1187 0.9872 0.9872 0.8372 0.8372 0.5881 0.5881
0.5087 0.5087
free energy = -0.177049606236E+04 energy without entropy= -0.177063501896E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.8930510E-07 (-0.9345770E-05)
number of electron 1151.9999876 magnetization
augmentation part 78.8574566 magnetization
free energy = -0.177049606245E+04 energy without entropy= -0.177063484205E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.8982 2 -87.9952 3 -87.7916 4 -87.8133 5 -87.4350
6 -87.5937 7 -87.5985 8 -87.4089 9 -87.7257 10 -87.3126
11 -87.6158 12 -87.7578 13 -87.0290 14 -87.7765 15 -87.4347
16 -87.6411 17 -87.2710 18 -87.3621 19 -87.8516 20 -87.9775
21 -87.3055 22 -87.1592 23 -87.8402 24 -87.8915 25 -87.7818
26 -87.9216 27 -87.9157 28 -87.8100 29 -87.8426 30 -87.4163
31 -87.7268 32 -87.3560 33 -87.7336 34 -87.4743 35 -87.2699
36 -87.1820 37 -87.7138 38 -87.8590 39 -87.8312 40 -87.7260
41 -87.7400 42 -87.6940 43 -87.9553 44 -87.8170 45 -87.8936
46 -87.6217 47 -88.1312 48 -87.8756 49 -87.7243 50 -87.3264
51 -87.6779 52 -87.6871 53 -87.8825 54 -87.4982 55 -87.6034
56 -87.3178 57 -87.8120 58 -87.6383 59 -87.6989 60 -87.7491
61 -87.5295 62 -87.7277 63 -87.7801 64 -87.6513 65 -87.2008
66 -87.6899 67 -87.6971 68 -87.6742 69 -87.7833 70 -87.2755
71 -87.9617 72 -87.7744 73 -73.6268 74 -73.7147 75 -73.6050
76 -73.5916 77 -73.7260 78 -73.5317 79 -73.4427 80 -73.5859
81 -73.5113 82 -73.5153 83 -73.5039 84 -73.3415 85 -73.5671
86 -73.7550 87 -73.4878 88 -73.5404 89 -73.4176 90 -73.7112
91 -73.5028 92 -73.5586 93 -73.1954 94 -73.2210 95 -73.4727
96 -73.2123 97 -73.3940 98 -73.5877 99 -73.4016 100 -73.6264
101 -73.4227 102 -73.3261 103 -73.4420 104 -73.5008 105 -73.9063
106 -73.6314 107 -73.7462 108 -73.5056 109 -73.3571 110 -73.3398
111 -73.5763 112 -73.7714 113 -73.7339 114 -73.7605 115 -73.4622
116 -73.6176 117 -73.6562 118 -73.6167 119 -73.4800 120 -73.5558
121 -73.5645 122 -73.5726 123 -73.7151 124 -73.8231 125 -73.5830
126 -73.5154 127 -73.4865 128 -73.3294 129 -73.4807 130 -73.7916
131 -73.6962 132 -73.2516 133 -73.3893 134 -73.3776 135 -73.4810
136 -73.5633 137 -73.3814 138 -73.5224 139 -73.5841 140 -73.5577
141 -73.4143 142 -73.5362 143 -73.4795 144 -73.5825 145 -73.4593
146 -73.5135 147 -73.5585 148 -73.7588 149 -73.6387 150 -73.4801
151 -73.7576 152 -73.5711 153 -73.5131 154 -73.6010 155 -73.4917
156 -73.9109 157 -73.4424 158 -73.6777 159 -73.9214 160 -73.4316
161 -73.3721 162 -73.6317 163 -73.4497 164 -73.5356 165 -73.3680
166 -73.4909 167 -73.3338 168 -73.3633 169 -73.6165 170 -73.7091
171 -73.4914 172 -73.3707 173 -73.4409 174 -73.3081 175 -73.4421
176 -73.7246 177 -73.4954 178 -73.4533 179 -73.5014 180 -73.5135
181 -73.6298 182 -73.5194 183 -73.4574 184 -73.3239 185 -73.4736
186 -73.5567 187 -73.4899 188 -73.5205 189 -73.4798 190 -73.5486
191 -73.5669 192 -73.5634 193 -73.5052 194 -73.5882 195 -73.3432
196 -73.3451 197 -73.5153 198 -73.6402 199 -73.5374 200 -73.6509
201 -73.6049 202 -73.5439 203 -73.6525 204 -73.5406 205 -73.5942
206 -73.7707 207 -73.3798 208 -50.8960 209 -50.9716 210 -50.8645
211 -50.8213 212 -50.7760 213 -50.9171 214 -50.7443 215 -51.0162
216 -50.6222 217 -35.1380 218 -35.1961 219 -35.0944 220 -35.5615
221 -35.3070 222 -35.3252 223 -35.2024 224 -35.1062 225 -35.3830
226 -35.0724 227 -35.1247 228 -35.0339 229 -34.9770 230 -34.8729
231 -35.0011 232 -34.9580 233 -35.1204 234 -34.6151
E-fermi : 0.4049 XC(G=0): -8.4641 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1668 2.00000
2 -19.0301 2.00000
3 -18.9902 2.00000
4 -18.9415 2.00000
5 -18.9222 2.00000
6 -18.8867 2.00000
7 -18.8841 2.00000
8 -18.8529 2.00000
9 -18.8074 2.00000
10 -18.7886 2.00000
11 -18.7855 2.00000
12 -18.7549 2.00000
13 -18.7426 2.00000
14 -18.7204 2.00000
15 -18.7166 2.00000
16 -18.6781 2.00000
17 -18.6428 2.00000
18 -18.6332 2.00000
19 -18.6220 2.00000
20 -18.6192 2.00000
21 -18.5723 2.00000
22 -18.5570 2.00000
23 -18.5392 2.00000
24 -18.5179 2.00000
25 -18.4958 2.00000
26 -18.4774 2.00000
27 -18.4490 2.00000
28 -18.4054 2.00000
29 -18.3638 2.00000
30 -18.3393 2.00000
31 -18.3306 2.00000
32 -18.2953 2.00000
33 -18.2895 2.00000
34 -18.2383 2.00000
35 -18.2334 2.00000
36 -18.1933 2.00000
37 -18.1570 2.00000
38 -18.1390 2.00000
39 -18.1252 2.00000
40 -18.0551 2.00000
41 -18.0511 2.00000
42 -18.0362 2.00000
43 -17.9741 2.00000
44 -17.9537 2.00000
45 -17.9231 2.00000
46 -17.9135 2.00000
47 -17.8973 2.00000
48 -17.8451 2.00000
49 -17.8262 2.00000
50 -17.8161 2.00000
51 -17.8023 2.00000
52 -17.7538 2.00000
53 -17.7426 2.00000
54 -17.7384 2.00000
55 -17.7235 2.00000
56 -17.7024 2.00000
57 -17.6869 2.00000
58 -17.6735 2.00000
59 -17.6698 2.00000
60 -17.6231 2.00000
61 -17.6171 2.00000
62 -17.5986 2.00000
63 -17.5856 2.00000
64 -17.5583 2.00000
65 -17.5336 2.00000
66 -17.5225 2.00000
67 -17.5029 2.00000
68 -17.4547 2.00000
69 -17.4456 2.00000
70 -17.4269 2.00000
71 -17.3981 2.00000
72 -17.3887 2.00000
73 -17.3738 2.00000
74 -17.3548 2.00000
75 -17.3380 2.00000
76 -17.3306 2.00000
77 -17.3171 2.00000
78 -17.3086 2.00000
79 -17.3020 2.00000
80 -17.2726 2.00000
81 -17.2685 2.00000
82 -17.2635 2.00000
83 -17.2611 2.00000
84 -17.2554 2.00000
85 -17.2490 2.00000
86 -17.2474 2.00000
87 -17.2427 2.00000
88 -17.2329 2.00000
89 -17.2252 2.00000
90 -17.2195 2.00000
91 -17.2165 2.00000
92 -17.2074 2.00000
93 -17.1996 2.00000
94 -17.1972 2.00000
95 -17.1901 2.00000
96 -17.1788 2.00000
97 -17.1759 2.00000
98 -17.1717 2.00000
99 -17.1694 2.00000
100 -17.1605 2.00000
101 -17.1577 2.00000
102 -17.1496 2.00000
103 -17.1409 2.00000
104 -17.1359 2.00000
105 -17.1293 2.00000
106 -17.1280 2.00000
107 -17.1211 2.00000
108 -17.1180 2.00000
109 -17.1104 2.00000
110 -17.1007 2.00000
111 -17.0991 2.00000
112 -17.0955 2.00000
113 -17.0921 2.00000
114 -17.0845 2.00000
115 -17.0794 2.00000
116 -17.0657 2.00000
117 -17.0653 2.00000
118 -17.0621 2.00000
119 -17.0476 2.00000
120 -17.0366 2.00000
121 -17.0327 2.00000
122 -17.0301 2.00000
123 -17.0152 2.00000
124 -17.0112 2.00000
125 -17.0105 2.00000
126 -16.9946 2.00000
127 -16.9912 2.00000
128 -16.9887 2.00000
129 -16.9783 2.00000
130 -16.9681 2.00000
131 -16.9462 2.00000
132 -16.9158 2.00000
133 -16.9080 2.00000
134 -16.9042 2.00000
135 -16.8469 2.00000
136 -10.4937 2.00000
137 -10.4373 2.00000
138 -10.3979 2.00000
139 -10.3801 2.00000
140 -10.3499 2.00000
141 -10.3272 2.00000
142 -10.3017 2.00000
143 -10.2887 2.00000
144 -10.2332 2.00000
145 -9.1025 2.00000
146 -8.6809 2.00000
147 -8.6600 2.00000
148 -8.5817 2.00000
149 -8.5629 2.00000
150 -8.4693 2.00000
151 -8.4432 2.00000
152 -8.3522 2.00000
153 -8.2932 2.00000
154 -8.2545 2.00000
155 -8.2483 2.00000
156 -8.2045 2.00000
157 -8.1971 2.00000
158 -8.1285 2.00000
159 -8.1046 2.00000
160 -8.0837 2.00000
161 -8.0429 2.00000
162 -8.0293 2.00000
163 -7.9840 2.00000
164 -7.8662 2.00000
165 -7.8480 2.00000
166 -7.8190 2.00000
167 -7.7709 2.00000
168 -7.7463 2.00000
169 -7.7216 2.00000
170 -7.6841 2.00000
171 -7.6309 2.00000
172 -7.5938 2.00000
173 -7.5275 2.00000
174 -7.4830 2.00000
175 -7.4161 2.00000
176 -7.2021 2.00000
177 -7.1621 2.00000
178 -7.1552 2.00000
179 -7.1384 2.00000
180 -7.0748 2.00000
181 -7.0238 2.00000
182 -7.0209 2.00000
183 -6.9992 2.00000
184 -6.9083 2.00000
185 -6.8619 2.00000
186 -6.6006 2.00000
187 -6.5674 2.00000
188 -6.5366 2.00000
189 -6.4781 2.00000
190 -6.4602 2.00000
191 -6.4344 2.00000
192 -6.4075 2.00000
193 -6.3745 2.00000
194 -6.3540 2.00000
195 -6.3238 2.00000
196 -6.3204 2.00000
197 -6.2400 2.00000
198 -6.2011 2.00000
199 -6.1845 2.00000
200 -6.1535 2.00000
201 -6.1100 2.00000
202 -6.0617 2.00000
203 -6.0272 2.00000
204 -6.0135 2.00000
205 -5.9546 2.00000
206 -5.9412 2.00000
207 -5.9074 2.00000
208 -5.8617 2.00000
209 -5.8432 2.00000
210 -5.8140 2.00000
211 -5.7341 2.00000
212 -5.7223 2.00000
213 -5.6368 2.00000
214 -5.6197 2.00000
215 -5.5860 2.00000
216 -5.5754 2.00000
217 -5.4352 2.00000
218 -5.3932 2.00000
219 -5.3854 2.00000
220 -5.3496 2.00000
221 -5.3321 2.00000
222 -5.3051 2.00000
223 -5.2944 2.00000
224 -5.2925 2.00000
225 -5.2737 2.00000
226 -5.2689 2.00000
227 -5.2381 2.00000
228 -5.2288 2.00000
229 -5.2155 2.00000
230 -5.2030 2.00000
231 -5.1729 2.00000
232 -5.1666 2.00000
233 -5.1588 2.00000
234 -5.1505 2.00000
235 -5.1381 2.00000
236 -5.1346 2.00000
237 -5.1232 2.00000
238 -5.1122 2.00000
239 -5.1030 2.00000
240 -5.0899 2.00000
241 -5.0863 2.00000
242 -5.0777 2.00000
243 -5.0708 2.00000
244 -5.0682 2.00000
245 -5.0545 2.00000
246 -5.0460 2.00000
247 -5.0316 2.00000
248 -5.0239 2.00000
249 -5.0114 2.00000
250 -5.0061 2.00000
251 -5.0019 2.00000
252 -4.9923 2.00000
253 -4.9856 2.00000
254 -4.9744 2.00000
255 -4.9586 2.00000
256 -4.9503 2.00000
257 -4.9446 2.00000
258 -4.9348 2.00000
259 -4.9242 2.00000
260 -4.9141 2.00000
261 -4.8995 2.00000
262 -4.8968 2.00000
263 -4.8916 2.00000
264 -4.8821 2.00000
265 -4.8633 2.00000
266 -4.8530 2.00000
267 -4.8487 2.00000
268 -4.8323 2.00000
269 -4.8240 2.00000
270 -4.8204 2.00000
271 -4.7916 2.00000
272 -4.7887 2.00000
273 -4.7554 2.00000
274 -4.7354 2.00000
275 -4.7275 2.00000
276 -4.7230 2.00000
277 -4.6925 2.00000
278 -4.6568 2.00000
279 -4.6253 2.00000
280 -3.7192 2.00000
281 -3.6460 2.00000
282 -3.6267 2.00000
283 -3.6111 2.00000
284 -3.5820 2.00000
285 -3.5526 2.00000
286 -3.5341 2.00000
287 -3.4929 2.00000
288 -3.4548 2.00000
289 -3.4096 2.00000
290 -3.3468 2.00000
291 -3.3321 2.00000
292 -3.3129 2.00000
293 -3.2699 2.00000
294 -3.2624 2.00000
295 -3.2360 2.00000
296 -3.1771 2.00000
297 -3.1403 2.00000
298 -3.0556 2.00000
299 -3.0307 2.00000
300 -3.0071 2.00000
301 -2.9984 2.00000
302 -2.9826 2.00000
303 -2.9493 2.00000
304 -2.9460 2.00000
305 -2.9281 2.00000
306 -2.9192 2.00000
307 -2.8952 2.00000
308 -2.8847 2.00000
309 -2.8722 2.00000
310 -2.8612 2.00000
311 -2.8565 2.00000
312 -2.8407 2.00000
313 -2.8389 2.00000
314 -2.8214 2.00000
315 -2.7986 2.00000
316 -2.7880 2.00000
317 -2.7859 2.00000
318 -2.7693 2.00000
319 -2.7650 2.00000
320 -2.7417 2.00000
321 -2.7299 2.00000
322 -2.7115 2.00000
323 -2.6975 2.00000
324 -2.6953 2.00000
325 -2.6759 2.00000
326 -2.6642 2.00000
327 -2.6432 2.00000
328 -2.6388 2.00000
329 -2.6204 2.00000
330 -2.6162 2.00000
331 -2.5912 2.00000
332 -2.5772 2.00000
333 -2.5583 2.00000
334 -2.5563 2.00000
335 -2.5495 2.00000
336 -2.5346 2.00000
337 -2.5208 2.00000
338 -2.5087 2.00000
339 -2.4975 2.00000
340 -2.4860 2.00000
341 -2.4727 2.00000
342 -2.4555 2.00000
343 -2.4493 2.00000
344 -2.4316 2.00000
345 -2.4264 2.00000
346 -2.4185 2.00000
347 -2.4100 2.00000
348 -2.4005 2.00000
349 -2.3921 2.00000
350 -2.3765 2.00000
351 -2.3704 2.00000
352 -2.3582 2.00000
353 -2.3466 2.00000
354 -2.3375 2.00000
355 -2.3278 2.00000
356 -2.3042 2.00000
357 -2.2939 2.00000
358 -2.2836 2.00000
359 -2.2812 2.00000
360 -2.2709 2.00000
361 -2.2511 2.00000
362 -2.2298 2.00000
363 -2.2224 2.00000
364 -2.2127 2.00000
365 -2.1942 2.00000
366 -2.1821 2.00000
367 -2.1509 2.00000
368 -2.1430 2.00000
369 -2.1279 2.00000
370 -2.1195 2.00000
371 -2.1137 2.00000
372 -2.0960 2.00000
373 -2.0905 2.00000
374 -2.0697 2.00000
375 -2.0529 2.00000
376 -2.0480 2.00000
377 -2.0359 2.00000
378 -2.0102 2.00000
379 -2.0022 2.00000
380 -1.9948 2.00000
381 -1.9872 2.00000
382 -1.9827 2.00000
383 -1.9637 2.00000
384 -1.9578 2.00000
385 -1.9511 2.00000
386 -1.9422 2.00000
387 -1.9280 2.00000
388 -1.9243 2.00000
389 -1.9138 2.00000
390 -1.9071 2.00000
391 -1.8973 2.00000
392 -1.8889 2.00000
393 -1.8747 2.00000
394 -1.8667 2.00000
395 -1.8571 2.00000
396 -1.8434 2.00000
397 -1.8413 2.00000
398 -1.8190 2.00000
399 -1.8141 2.00000
400 -1.8100 2.00000
401 -1.8057 2.00000
402 -1.7977 2.00000
403 -1.7863 2.00000
404 -1.7764 2.00000
405 -1.7681 2.00000
406 -1.7616 2.00000
407 -1.7541 2.00000
408 -1.7439 2.00000
409 -1.7376 2.00000
410 -1.7195 2.00000
411 -1.7085 2.00000
412 -1.7028 2.00000
413 -1.6893 2.00000
414 -1.6874 2.00000
415 -1.6785 2.00000
416 -1.6643 2.00000
417 -1.6593 2.00000
418 -1.6437 2.00000
419 -1.6326 2.00000
420 -1.6211 2.00000
421 -1.6191 2.00000
422 -1.6088 2.00000
423 -1.6036 2.00000
424 -1.5900 2.00000
425 -1.5848 2.00000
426 -1.5838 2.00000
427 -1.5609 2.00000
428 -1.5537 2.00000
429 -1.5362 2.00000
430 -1.5251 2.00000
431 -1.5182 2.00000
432 -1.5090 2.00000
433 -1.5056 2.00000
434 -1.4966 2.00000
435 -1.4864 2.00000
436 -1.4795 2.00000
437 -1.4684 2.00000
438 -1.4495 2.00000
439 -1.4455 2.00000
440 -1.4209 2.00000
441 -1.4113 2.00000
442 -1.3985 2.00000
443 -1.3850 2.00000
444 -1.3782 2.00000
445 -1.3746 2.00000
446 -1.3565 2.00000
447 -1.3425 2.00000
448 -1.3365 2.00000
449 -1.3305 2.00000
450 -1.3148 2.00000
451 -1.3073 2.00000
452 -1.2963 2.00000
453 -1.2901 2.00000
454 -1.2792 2.00000
455 -1.2662 2.00000
456 -1.2595 2.00000
457 -1.2544 2.00000
458 -1.2484 2.00000
459 -1.2362 2.00000
460 -1.2157 2.00000
461 -1.2106 2.00000
462 -1.1992 2.00000
463 -1.1906 2.00000
464 -1.1800 2.00000
465 -1.1720 2.00000
466 -1.1627 2.00000
467 -1.1498 2.00000
468 -1.1442 2.00000
469 -1.1212 2.00000
470 -1.1108 2.00000
471 -1.1072 2.00000
472 -1.0815 2.00000
473 -1.0779 2.00000
474 -1.0610 2.00000
475 -1.0555 2.00000
476 -1.0369 2.00000
477 -1.0352 2.00000
478 -1.0184 2.00000
479 -1.0102 2.00000
480 -1.0006 2.00000
481 -0.9869 2.00000
482 -0.9732 2.00000
483 -0.9652 2.00000
484 -0.9554 2.00000
485 -0.9379 2.00000
486 -0.9201 2.00000
487 -0.9022 2.00000
488 -0.8945 2.00000
489 -0.8893 2.00000
490 -0.8805 2.00000
491 -0.8774 2.00000
492 -0.8602 2.00000
493 -0.8484 2.00000
494 -0.8442 2.00000
495 -0.8351 2.00000
496 -0.8271 2.00000
497 -0.8141 2.00000
498 -0.8094 2.00000
499 -0.8027 2.00000
500 -0.7913 2.00000
501 -0.7865 2.00000
502 -0.7778 2.00000
503 -0.7619 2.00000
504 -0.7520 2.00000
505 -0.7408 2.00000
506 -0.7272 2.00000
507 -0.7246 2.00000
508 -0.7099 2.00000
509 -0.7074 2.00000
510 -0.7020 2.00000
511 -0.6778 2.00000
512 -0.6725 2.00000
513 -0.6702 2.00000
514 -0.6607 2.00000
515 -0.6568 2.00000
516 -0.6363 2.00000
517 -0.6284 2.00000
518 -0.6241 2.00000
519 -0.6060 2.00000
520 -0.6036 2.00000
521 -0.5922 2.00000
522 -0.5892 2.00000
523 -0.5720 2.00000
524 -0.5611 2.00000
525 -0.5573 2.00000
526 -0.5458 2.00000
527 -0.5332 2.00000
528 -0.5291 2.00000
529 -0.5132 2.00000
530 -0.4972 2.00000
531 -0.4779 2.00000
532 -0.4584 2.00000
533 -0.4474 2.00000
534 -0.4373 2.00000
535 -0.4354 2.00000
536 -0.4192 2.00000
537 -0.4058 2.00000
538 -0.3999 2.00000
539 -0.3912 2.00000
540 -0.3906 2.00000
541 -0.3731 2.00000
542 -0.3584 2.00000
543 -0.3445 2.00000
544 -0.3313 2.00000
545 -0.3251 2.00000
546 -0.3142 2.00000
547 -0.3061 2.00001
548 -0.2953 2.00001
549 -0.2816 2.00001
550 -0.2706 2.00002
551 -0.2623 2.00003
552 -0.2359 2.00006
553 -0.2348 2.00006
554 -0.2243 2.00008
555 -0.2188 2.00009
556 -0.1761 2.00031
557 -0.1746 2.00033
558 -0.1650 2.00042
559 -0.1417 2.00077
560 -0.1252 2.00115
561 -0.1082 2.00172
562 -0.1028 2.00195
563 -0.0903 2.00257
564 -0.0753 2.00356
565 -0.0580 2.00509
566 -0.0382 2.00749
567 0.0523 2.03177
568 0.1190 2.06128
569 0.1502 2.07023
570 0.1791 2.06773
571 0.1857 2.06488
572 0.2187 2.03279
573 0.2294 2.01473
574 0.2505 1.96505
575 0.2588 1.94017
576 0.3076 1.72562
577 5.5662 -0.00000
578 6.5114 0.00000
579 6.5941 0.00000
580 6.6382 0.00000
581 6.6621 0.00000
582 6.7094 0.00000
583 6.7712 0.00000
584 7.1489 0.00000
585 7.2002 0.00000
586 7.2851 0.00000
587 7.2954 0.00000
588 7.3297 0.00000
589 7.3362 0.00000
590 7.3684 0.00000
591 7.4194 0.00000
592 7.4243 0.00000
593 7.4533 0.00000
594 7.5000 0.00000
595 7.5503 0.00000
596 7.7826 0.00000
597 7.8511 0.00000
598 7.8557 0.00000
599 7.9160 0.00000
600 7.9453 0.00000
601 7.9585 0.00000
602 7.9827 0.00000
603 7.9864 0.00000
604 8.0210 0.00000
605 8.0601 0.00000
606 8.0862 0.00000
607 8.1253 0.00000
608 8.1380 0.00000
609 8.1947 0.00000
610 8.2063 0.00000
611 8.2288 0.00000
612 8.2479 0.00000
613 8.2718 0.00000
614 8.3022 0.00000
615 8.3263 0.00000
616 8.3442 0.00000
617 8.3793 0.00000
618 8.4042 0.00000
619 8.4194 0.00000
620 8.4419 0.00000
621 8.4697 0.00000
622 8.5093 0.00000
623 8.5254 0.00000
624 8.5565 0.00000
625 8.5587 0.00000
626 8.5715 0.00000
627 8.6030 0.00000
628 8.6242 0.00000
629 8.6356 0.00000
630 8.6689 0.00000
631 8.6752 0.00000
632 8.7002 0.00000
633 8.7124 0.00000
634 8.7433 0.00000
635 8.7698 0.00000
636 8.7893 0.00000
637 8.8094 0.00000
638 8.8411 0.00000
639 8.8578 0.00000
640 8.8708 0.00000
641 8.8852 0.00000
642 8.9128 0.00000
643 8.9254 0.00000
644 8.9464 0.00000
645 8.9655 0.00000
646 8.9792 0.00000
647 8.9952 0.00000
648 9.0093 0.00000
649 9.0404 0.00000
650 9.0544 0.00000
651 9.0587 0.00000
652 9.1135 0.00000
653 9.1172 0.00000
654 9.1289 0.00000
655 9.1356 0.00000
656 9.1455 0.00000
657 9.1516 0.00000
658 9.1840 0.00000
659 9.2015 0.00000
660 9.2114 0.00000
661 9.2252 0.00000
662 9.2422 0.00000
663 9.2609 0.00000
664 9.2692 0.00000
665 9.2842 0.00000
666 9.3038 0.00000
667 9.3331 0.00000
668 9.3548 0.00000
669 9.3632 0.00000
670 9.3716 0.00000
671 9.3866 0.00000
672 9.4167 0.00000
673 9.4248 0.00000
674 9.4297 0.00000
675 9.4456 0.00000
676 9.4626 0.00000
677 9.4755 0.00000
678 9.4965 0.00000
679 9.5033 0.00000
680 9.5266 0.00000
681 9.5393 0.00000
682 9.5560 0.00000
683 9.5631 0.00000
684 9.5803 0.00000
685 9.5927 0.00000
686 9.6057 0.00000
687 9.6110 0.00000
688 9.6438 0.00000
689 9.6588 0.00000
690 9.6649 0.00000
691 9.6697 0.00000
692 9.6788 0.00000
693 9.7071 0.00000
694 9.7174 0.00000
695 9.7366 0.00000
696 9.7591 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.914 26.392 0.001 -0.002 0.000 0.001 -0.004 0.000
26.392 36.832 0.001 -0.003 0.000 0.002 -0.006 0.000
0.001 0.001 4.235 -0.000 0.000 7.897 -0.001 0.001
-0.002 -0.003 -0.000 4.236 0.000 -0.001 7.897 0.000
0.000 0.000 0.000 0.000 4.235 0.001 0.000 7.896
0.001 0.002 7.897 -0.001 0.001 14.734 -0.001 0.001
-0.004 -0.006 -0.001 7.897 0.000 -0.001 14.735 0.000
0.000 0.000 0.001 0.000 7.896 0.001 0.000 14.732
total augmentation occupancy for first ion, spin component: 1
12.534 -6.586 0.119 0.144 -0.027 -0.044 -0.058 0.011
-6.586 3.597 -0.085 -0.076 0.006 0.028 0.031 -0.005
0.119 -0.085 5.760 -0.010 -0.198 -1.881 0.005 0.076
0.144 -0.076 -0.010 6.204 -0.045 0.005 -2.060 0.012
-0.027 0.006 -0.198 -0.045 5.443 0.076 0.012 -1.762
-0.044 0.028 -1.881 0.005 0.076 0.634 -0.002 -0.029
-0.058 0.031 0.005 -2.060 0.012 -0.002 0.704 -0.004
0.011 -0.005 0.076 0.012 -1.762 -0.029 -0.004 0.590
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13937.43915-13565.00666-11382.85441 174.55297 378.96511 205.73909
Hartree 9279.57034 9396.90144 9887.51588 71.14474 193.01413 87.86526
E(xc) -5296.06463 -5295.74810 -5292.60279 0.38140 0.31454 0.10617
Local -12161.71100-12606.53554-15085.34484 -234.98540 -550.38180 -277.73798
n-local -1155.72429 -1154.48530 -1076.15247 3.27874 3.60898 3.20911
augment 585.98093 584.54081 566.09932 -0.72704 -1.62228 -1.14289
Kinetic 21187.25524 21147.70663 20802.53269 -21.63175 -36.19825 -23.84640
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -69.4865634 -63.9807269 -152.1606239 -7.9863355 -12.2995790 -5.8076368
in kB -34.8552784 -32.0934859 -76.3255605 -4.0060399 -6.1696137 -2.9131790
external PRESSURE = -47.7581083 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.231E+00 -.194E+02 0.133E+02 -.130E+00 0.191E+02 -.123E+02 0.669E+00 0.347E+00 -.106E+01 -.211E-03 0.845E-03 0.236E-02
0.746E+01 -.284E+01 -.280E+01 -.771E+01 0.537E+01 0.376E+01 0.471E-01 -.260E+01 -.770E+00 -.560E-03 0.485E-03 -.631E-03
0.195E+02 -.132E+02 0.118E+02 -.178E+02 0.117E+02 -.106E+02 -.187E+01 0.175E+01 -.127E+01 -.376E-02 0.244E-02 0.139E-02
0.601E+01 0.253E+01 -.389E+01 -.728E+01 -.184E+01 0.477E+01 0.109E+01 -.635E+00 -.856E+00 -.309E-02 0.542E-03 -.166E-02
0.377E+02 -.254E+02 0.412E+02 -.400E+02 0.221E+02 -.440E+02 0.260E+01 0.361E+01 0.225E+01 -.122E-02 0.631E-03 -.257E-02
0.690E+01 -.403E+02 0.393E+02 -.985E+01 0.447E+02 -.430E+02 0.274E+01 -.429E+01 0.340E+01 -.707E-03 -.103E-03 0.168E-02
0.173E+02 0.183E+02 0.216E+02 -.152E+02 -.170E+02 -.189E+02 -.208E+01 -.859E+00 -.325E+01 -.982E-03 0.307E-02 -.133E-02
-.113E+02 0.587E+02 -.239E+02 0.847E+01 -.615E+02 0.251E+02 0.275E+01 0.284E+01 -.123E+01 -.284E-03 0.634E-03 0.667E-03
-.129E+02 0.127E+02 -.759E+01 0.103E+02 -.124E+02 0.604E+01 0.241E+01 -.466E+00 0.207E+01 -.318E-02 0.144E-02 0.236E-02
0.536E+02 0.580E+01 -.454E+02 -.549E+02 -.437E+01 0.489E+02 0.159E+01 -.127E+01 -.321E+01 -.239E-02 0.988E-03 -.105E-03
0.171E+02 -.125E+01 0.964E+01 -.159E+02 0.147E+01 -.864E+01 -.597E+00 0.123E+00 -.183E+01 -.285E-02 -.733E-03 -.370E-03
0.282E+01 -.603E+01 -.750E+01 -.400E+01 0.476E+01 0.640E+01 0.125E+01 0.141E+01 0.119E+01 -.312E-02 0.946E-04 -.139E-02
-.724E+02 0.183E+02 0.254E+02 0.736E+02 -.170E+02 -.267E+02 -.133E+01 -.138E+01 0.138E+01 -.322E-02 0.284E-03 -.189E-02
0.114E+02 0.209E+02 -.752E+01 -.106E+02 -.211E+02 0.655E+01 -.492E+00 0.499E+00 0.798E+00 -.477E-04 0.197E-02 0.169E-02
-.234E+01 0.114E+01 -.596E+01 0.257E+01 -.118E+01 0.429E+01 0.923E-01 0.149E+00 0.207E+01 -.139E-02 0.200E-03 -.122E-02
0.123E+02 -.904E+01 -.366E+01 -.122E+02 0.707E+01 0.342E+01 -.371E+00 0.256E+01 0.729E+00 -.637E-03 0.115E-02 0.143E-02
-.430E+02 0.815E+01 0.217E+02 0.475E+02 -.702E+01 -.228E+02 -.397E+01 -.159E+01 0.140E+01 -.986E-03 -.416E-02 0.806E-04
0.297E+02 0.108E+02 -.359E+02 -.330E+02 -.711E+01 0.394E+02 0.339E+01 -.353E+01 -.344E+01 -.133E-02 0.110E-03 -.370E-03
-.452E+01 0.609E+01 -.496E+01 0.324E+01 -.502E+01 0.468E+01 0.114E+01 -.117E+01 -.113E+00 -.163E-02 -.448E-03 0.173E-02
0.294E+02 -.767E+01 -.116E+02 -.268E+02 0.584E+01 0.946E+01 -.290E+01 0.144E+01 0.172E+01 -.185E-02 -.151E-02 -.167E-02
-.487E+02 0.126E+02 0.279E+02 0.531E+02 -.107E+02 -.285E+02 -.429E+01 -.258E+01 0.566E+00 -.205E-02 -.270E-02 -.248E-02
0.413E+02 0.114E+02 -.399E+02 -.435E+02 -.794E+01 0.424E+02 0.218E+01 -.354E+01 -.260E+01 -.105E-02 -.148E-02 -.505E-04
-.726E+00 -.842E+01 -.110E+02 -.220E+00 0.933E+01 0.958E+01 0.468E+00 -.832E+00 0.168E+01 -.165E-02 -.233E-02 0.678E-03
0.153E+02 -.170E+02 -.955E+01 -.136E+02 0.145E+02 0.803E+01 -.185E+01 0.191E+01 0.129E+01 0.473E-03 -.147E-02 -.903E-03
0.468E+01 -.240E+02 0.201E+02 -.358E+01 0.234E+02 -.183E+02 -.108E+01 0.700E+00 -.196E+01 0.667E-03 0.279E-04 0.134E-02
-.185E+02 -.122E+01 0.267E+01 0.171E+02 0.189E+01 -.189E+01 0.150E+01 -.775E+00 -.598E+00 0.152E-02 -.576E-03 -.960E-03
0.653E+01 -.949E+01 0.142E+02 -.596E+01 0.796E+01 -.138E+02 -.265E+00 0.142E+01 -.549E+00 0.121E-02 -.349E-03 0.451E-03
0.133E+01 0.889E+01 0.122E+02 -.725E+00 -.766E+01 -.109E+02 -.867E+00 -.904E+00 -.143E+01 0.273E-02 0.922E-03 -.189E-02
0.945E+01 -.172E+02 0.159E+01 -.788E+01 0.167E+02 -.430E+00 -.160E+01 0.943E+00 -.149E+01 0.146E-02 -.491E-03 0.971E-04
-.313E+01 -.445E+02 0.477E+02 0.460E-01 0.472E+02 -.509E+02 0.273E+01 -.276E+01 0.302E+01 -.432E-03 -.428E-03 0.152E-02
0.217E+02 0.771E+01 0.255E+01 -.199E+02 -.776E+01 -.117E+01 -.204E+01 0.280E+00 -.166E+01 -.931E-04 0.881E-03 -.583E-03
-.423E+01 0.673E+02 -.265E+02 0.250E+01 -.701E+02 0.274E+02 0.127E+01 0.264E+01 -.105E+01 0.905E-03 0.661E-03 0.128E-02
-.880E+01 0.149E+02 -.879E+01 0.817E+01 -.138E+02 0.727E+01 0.488E+00 -.137E+01 0.146E+01 0.609E-03 0.112E-02 -.112E-02
0.139E+02 0.608E+01 -.572E+01 -.116E+02 -.614E+01 0.408E+01 -.210E+01 0.355E+00 0.157E+01 0.384E-02 0.138E-02 -.224E-02
-.219E+02 0.605E+01 -.326E+02 0.251E+02 -.822E+01 0.370E+02 -.324E+01 0.211E+01 -.464E+01 0.792E-03 -.559E-03 -.167E-03
0.537E+02 -.131E+02 0.238E+02 -.569E+02 0.105E+02 -.254E+02 0.299E+01 0.251E+01 0.210E+01 0.268E-02 0.629E-03 0.335E-03
-.292E+01 0.136E+02 -.801E+01 0.208E+01 -.135E+02 0.668E+01 0.980E+00 -.145E+00 0.141E+01 0.327E-03 0.969E-03 0.202E-03
-.110E+02 0.138E+02 -.871E+01 0.105E+02 -.144E+02 0.882E+01 0.535E+00 0.695E+00 -.166E+00 0.131E-02 0.863E-03 0.211E-02
0.712E+01 0.300E+01 0.120E+00 -.669E+01 -.259E+01 -.203E+00 -.321E+00 -.625E+00 0.270E+00 0.883E-03 0.103E-02 0.538E-03
0.321E+01 0.873E+01 -.461E+01 -.232E+01 -.849E+01 0.430E+01 -.135E+01 0.263E+00 0.481E+00 0.586E-03 0.125E-02 0.268E-03
0.637E+01 -.504E+01 -.303E+01 -.494E+01 0.343E+01 0.283E+01 -.149E+01 0.120E+01 0.207E-01 0.286E-03 -.108E-02 -.484E-03
-.423E+01 0.553E+01 0.114E+02 0.362E+01 -.586E+01 -.108E+02 0.167E+00 0.290E-01 -.960E+00 0.235E-02 -.140E-02 -.110E-02
-.821E+01 0.118E+02 -.857E+00 0.674E+01 -.959E+01 0.111E+01 0.125E+01 -.206E+01 -.599E+00 -.241E-03 0.459E-03 -.171E-03
0.173E+02 -.401E+01 -.167E+02 -.147E+02 0.335E+01 0.147E+02 -.255E+01 0.642E+00 0.219E+01 0.288E-02 -.108E-02 0.183E-03
0.136E+02 0.205E+01 0.150E+01 -.120E+02 -.210E+01 -.179E+01 -.161E+01 -.763E+00 0.137E+00 0.147E-02 -.982E-03 0.242E-04
-.172E+02 0.479E+01 0.131E+01 0.171E+02 -.533E+01 -.531E+00 -.302E+00 0.712E+00 -.841E+00 0.779E-03 -.943E-03 -.160E-03
-.832E+01 -.539E+01 -.465E+01 0.715E+01 0.649E+01 0.428E+01 0.618E+00 -.116E+01 0.421E+00 -.724E-03 -.757E-03 0.598E-03
-.119E+01 -.137E+02 -.292E+01 0.254E+01 0.128E+02 0.301E+01 -.885E+00 0.880E+00 0.539E+00 0.742E-03 -.156E-02 -.113E-02
-.284E+01 -.165E+02 0.146E+02 0.390E+01 0.165E+02 -.137E+02 -.716E+00 -.161E-01 -.110E+01 0.190E-02 0.124E-02 0.350E-02
-.665E+02 -.890E+01 -.214E+02 0.693E+02 0.736E+01 0.227E+02 -.293E+01 0.142E+01 -.112E+01 -.163E-02 0.198E-02 -.196E-02
0.264E+01 -.169E+02 0.867E+01 -.150E+01 0.152E+02 -.850E+01 -.114E+01 0.183E+01 -.577E-01 0.331E-02 0.203E-02 0.246E-02
-.214E+02 0.109E+02 0.335E+01 0.200E+02 -.102E+02 -.226E+01 0.106E+01 -.613E+00 -.146E+01 -.142E-02 0.334E-02 -.944E-03
-.101E+02 -.166E+02 -.335E+01 0.108E+02 0.156E+02 0.375E+01 -.336E+00 0.152E+01 -.501E+00 0.133E-02 0.103E-02 -.233E-02
-.923E+01 -.562E+02 0.475E+02 0.587E+01 0.582E+02 -.500E+02 0.309E+01 -.196E+01 0.246E+01 -.161E-02 -.397E-03 0.195E-02
0.384E+01 0.215E+02 0.268E+00 -.297E+01 -.209E+02 0.103E+01 -.701E+00 -.651E+00 -.137E+01 0.138E-02 0.106E-02 -.204E-02
-.164E+02 0.682E+02 -.202E+02 0.143E+02 -.711E+02 0.215E+02 0.205E+01 0.293E+01 -.103E+01 -.269E-03 0.137E-02 0.152E-02
-.123E+02 0.134E+02 -.539E+01 0.111E+02 -.121E+02 0.476E+01 0.130E+01 -.163E+01 0.867E+00 0.196E-02 0.646E-03 0.325E-02
-.779E+01 0.712E+01 -.463E+01 0.940E+01 -.834E+01 0.391E+01 -.115E+01 0.131E+01 0.858E+00 -.140E-02 0.104E-02 -.343E-02
0.953E+00 -.335E+01 0.108E+02 -.761E+00 0.314E+01 -.104E+02 -.130E+00 0.226E+00 -.593E+00 0.276E-02 -.181E-02 0.131E-02
-.148E+02 0.602E+01 0.120E+02 0.137E+02 -.640E+01 -.111E+02 0.133E+01 0.417E+00 -.973E+00 -.285E-03 -.164E-02 0.127E-02
-.253E+02 0.637E+01 -.133E+02 0.232E+02 -.681E+01 0.113E+02 0.225E+01 0.406E+00 0.188E+01 0.252E-02 0.186E-02 -.304E-02
-.333E+01 0.448E+01 -.867E+01 0.341E+01 -.629E+01 0.824E+01 0.396E+00 0.179E+01 0.418E+00 -.285E-03 0.106E-02 0.395E-02
-.238E+01 -.238E+01 -.884E+01 0.235E+01 0.251E+01 0.837E+01 0.227E-01 -.523E+00 0.624E+00 0.630E-03 0.726E-03 -.275E-02
0.253E+01 0.554E+01 -.110E+02 -.197E+01 -.519E+01 0.109E+02 -.419E+00 -.152E+00 0.149E+00 0.844E-03 0.224E-03 0.519E-03
-.544E+02 0.164E+02 0.243E+02 0.589E+02 -.141E+02 -.253E+02 -.459E+01 -.208E+01 0.423E+00 0.243E-03 0.318E-03 0.195E-02
-.234E+02 -.256E+01 0.739E+01 0.223E+02 0.172E+01 -.677E+01 0.114E+01 0.103E+01 -.574E+00 -.778E-03 -.314E-02 -.142E-02
-.180E+02 -.204E+01 -.374E+00 0.167E+02 0.185E+01 -.414E+00 0.932E+00 -.331E-01 0.611E+00 0.312E-03 -.974E-03 -.624E-03
0.533E+01 -.175E+00 0.587E+00 -.369E+01 0.107E+01 0.412E-01 -.145E+01 -.591E+00 -.911E+00 0.540E-03 -.202E-02 0.671E-04
0.326E+00 -.419E+00 -.282E+01 0.668E+00 0.137E+01 0.286E+01 -.910E+00 -.128E+01 -.135E-01 0.118E-02 -.159E-02 -.173E-02
0.152E+02 -.535E+00 -.345E+02 -.191E+02 0.247E+01 0.386E+02 0.376E+01 -.170E+01 -.389E+01 0.118E-02 -.113E-02 0.150E-02
-.704E+01 -.147E+02 -.124E+02 0.652E+01 0.147E+02 0.114E+02 0.243E+00 -.297E+00 0.111E+01 -.975E-03 -.181E-02 -.130E-02
0.173E+02 -.742E+01 -.479E+01 -.147E+02 0.703E+01 0.372E+01 -.267E+01 0.944E+00 0.141E+01 0.730E-04 -.116E-02 0.515E-03
0.126E+02 -.682E+02 -.705E+02 -.148E+02 0.818E+02 0.884E+02 0.233E+01 -.138E+02 -.181E+02 -.203E-02 0.197E-02 0.106E-02
0.229E+02 0.227E+02 0.502E+02 -.251E+02 -.347E+02 -.653E+02 0.229E+01 0.122E+02 0.150E+02 -.202E-02 0.487E-03 -.566E-03
-.261E+01 -.510E+02 0.886E+02 0.546E+01 0.620E+02 -.105E+03 -.288E+01 -.114E+02 0.159E+02 -.321E-02 0.358E-02 0.389E-02
0.351E+02 0.346E+02 -.108E+03 -.351E+02 -.462E+02 0.125E+03 0.566E-01 0.115E+02 -.173E+02 -.352E-02 0.133E-02 -.884E-03
0.571E+02 -.145E+01 0.825E+02 -.704E+02 0.239E+01 -.990E+02 0.134E+02 -.978E+00 0.167E+02 -.120E-02 0.993E-03 -.124E-02
0.574E+02 0.149E+02 -.872E+02 -.711E+02 -.197E+02 0.105E+03 0.141E+02 0.475E+01 -.177E+02 -.725E-02 0.272E-02 -.168E-02
-.189E+01 -.669E+02 -.650E+02 0.138E+02 0.756E+02 0.804E+02 -.123E+02 -.864E+01 -.154E+02 -.106E-02 0.104E-02 -.157E-02
-.175E+02 -.796E+02 -.533E+02 0.269E+02 0.909E+02 0.688E+02 -.913E+01 -.115E+02 -.153E+02 -.553E-03 -.339E-03 -.221E-02
0.216E+02 -.269E+02 0.775E+02 -.228E+02 0.353E+02 -.897E+02 0.105E+01 -.846E+01 0.122E+02 -.198E-02 0.282E-02 -.241E-02
-.139E+01 0.956E+02 -.761E+02 0.505E+01 -.108E+03 0.914E+02 -.384E+01 0.127E+02 -.153E+02 -.617E-03 0.318E-02 0.238E-02
0.531E+02 0.407E+02 0.470E+02 -.635E+02 -.459E+02 -.596E+02 0.102E+02 0.513E+01 0.128E+02 0.113E-02 0.206E-02 -.104E-02
0.362E+02 0.560E+01 -.803E+02 -.465E+02 -.131E+01 0.981E+02 0.109E+02 -.429E+01 -.175E+02 -.210E-02 0.309E-02 -.150E-02
-.366E+02 -.121E+02 -.411E+02 0.484E+02 0.781E+01 0.582E+02 -.122E+02 0.414E+01 -.171E+02 -.431E-04 0.286E-03 0.145E-02
-.190E+02 -.339E+02 0.938E+02 0.297E+02 0.336E+02 -.108E+03 -.109E+02 0.308E+00 0.142E+02 -.205E-02 0.440E-03 0.303E-02
-.912E+01 -.176E+02 -.500E+02 0.139E+02 0.278E+02 0.635E+02 -.488E+01 -.105E+02 -.137E+02 -.477E-02 0.179E-02 0.150E-02
0.105E+02 0.661E+02 0.524E+02 -.701E+01 -.801E+02 -.689E+02 -.329E+01 0.139E+02 0.167E+02 -.387E-02 0.202E-02 -.201E-02
0.282E+02 -.406E+02 0.693E+02 -.335E+02 0.528E+02 -.857E+02 0.542E+01 -.123E+02 0.168E+02 -.161E-02 0.108E-04 0.145E-02
0.349E+02 0.205E+02 -.813E+02 -.393E+02 -.314E+02 0.959E+02 0.454E+01 0.109E+02 -.148E+02 -.274E-02 0.161E-03 -.266E-02
0.392E+02 -.435E+02 0.749E+02 -.527E+02 0.542E+02 -.915E+02 0.136E+02 -.108E+02 0.165E+02 -.367E-02 -.643E-03 -.454E-03
0.570E+02 0.493E+02 -.834E+02 -.703E+02 -.619E+02 0.994E+02 0.134E+02 0.128E+02 -.157E+02 -.482E-02 0.187E-03 -.254E-02
-.904E+02 0.684E+02 0.670E+02 0.103E+03 -.810E+02 -.821E+02 -.133E+02 0.129E+02 0.147E+02 -.489E-02 0.621E-03 -.314E-02
-.337E+02 -.114E+02 -.291E+02 0.375E+02 0.218E+02 0.428E+02 -.381E+01 -.108E+02 -.139E+02 -.243E-02 0.275E-02 -.267E-02
0.384E+01 0.686E+02 0.686E+02 -.158E+01 -.831E+02 -.853E+02 -.202E+01 0.138E+02 0.173E+02 -.166E-02 0.533E-02 0.794E-03
0.281E+02 -.175E+02 0.849E+02 -.415E+02 0.257E+02 -.103E+03 0.134E+02 -.842E+01 0.181E+02 -.210E-02 -.445E-03 -.185E-02
0.521E+02 0.251E+02 -.890E+02 -.598E+02 -.368E+02 0.105E+03 0.782E+01 0.115E+02 -.164E+02 -.764E-03 -.102E-02 0.541E-03
0.543E+02 -.320E+02 0.727E+02 -.664E+02 0.416E+02 -.874E+02 0.125E+02 -.968E+01 0.145E+02 -.282E-02 -.624E-03 0.424E-02
0.444E+02 0.479E+02 -.618E+02 -.563E+02 -.602E+02 0.744E+02 0.118E+02 0.126E+02 -.128E+02 0.113E-02 0.112E-02 0.252E-03
-.297E+02 -.140E+02 -.649E+02 0.433E+02 0.236E+02 0.783E+02 -.137E+02 -.992E+01 -.135E+02 -.412E-02 0.234E-02 0.108E-02
-.360E+02 0.498E+02 0.690E+02 0.476E+02 -.576E+02 -.865E+02 -.124E+02 0.774E+01 0.171E+02 0.505E-03 0.260E-02 0.471E-02
-.246E+02 -.427E+02 -.490E+02 0.304E+02 0.547E+02 0.647E+02 -.582E+01 -.123E+02 -.159E+02 -.151E-02 -.412E-02 0.205E-02
-.101E+02 0.647E+02 0.578E+02 0.164E+02 -.774E+02 -.762E+02 -.626E+01 0.129E+02 0.184E+02 -.200E-02 -.308E-02 -.621E-03
0.293E+02 -.218E+02 0.648E+02 -.383E+02 0.310E+02 -.783E+02 0.893E+01 -.849E+01 0.140E+02 -.305E-03 -.259E-02 0.112E-02
0.441E+01 0.195E+02 -.643E+02 -.277E+01 -.296E+02 0.782E+02 -.167E+01 0.106E+02 -.139E+02 -.122E-02 0.329E-03 -.242E-03
0.709E+02 -.271E+02 0.777E+02 -.867E+02 0.343E+02 -.985E+02 0.161E+02 -.728E+01 0.212E+02 -.187E-02 -.639E-03 -.202E-02
0.505E+02 0.366E+02 -.768E+02 -.612E+02 -.462E+02 0.927E+02 0.114E+02 0.979E+01 -.158E+02 -.359E-02 -.246E-02 -.638E-03
-.811E+02 0.336E+02 0.702E+02 0.954E+02 -.428E+02 -.840E+02 -.144E+02 0.953E+01 0.140E+02 -.959E-03 -.315E-02 -.272E-02
-.548E+02 -.412E+02 -.385E+02 0.647E+02 0.511E+02 0.527E+02 -.978E+01 -.937E+01 -.148E+02 -.897E-03 -.323E-02 0.351E-03
-.200E+02 0.596E+02 0.782E+02 0.284E+02 -.751E+02 -.988E+02 -.834E+01 0.159E+02 0.207E+02 -.150E-03 -.467E-02 0.125E-02
0.409E+02 -.181E+02 0.552E+02 -.534E+02 0.246E+02 -.666E+02 0.125E+02 -.621E+01 0.117E+02 -.167E-03 -.368E-02 -.230E-02
-.341E+02 -.103E+02 -.511E+02 0.446E+02 -.670E+00 0.641E+02 -.106E+02 0.113E+02 -.129E+02 0.146E-03 -.316E-03 0.166E-02
0.486E+02 -.507E+02 0.656E+02 -.637E+02 0.595E+02 -.835E+02 0.160E+02 -.880E+01 0.179E+02 -.307E-02 -.156E-02 0.867E-03
0.631E+02 0.287E+02 -.799E+02 -.756E+02 -.385E+02 0.963E+02 0.127E+02 0.100E+02 -.164E+02 0.892E-03 -.281E-02 0.125E-02
-.432E+02 0.620E+02 0.474E+02 0.559E+02 -.763E+02 -.579E+02 -.129E+02 0.145E+02 0.104E+02 0.303E-02 -.417E-02 0.744E-03
0.140E+02 -.753E+02 -.776E+02 -.180E+02 0.898E+02 0.978E+02 0.402E+01 -.149E+02 -.203E+02 0.344E-03 0.130E-02 -.599E-03
0.253E+02 0.331E+02 0.599E+02 -.337E+02 -.451E+02 -.727E+02 0.849E+01 0.120E+02 0.127E+02 0.340E-02 0.678E-03 -.128E-02
-.405E+02 -.533E+02 0.826E+02 0.524E+02 0.642E+02 -.952E+02 -.122E+02 -.107E+02 0.126E+02 0.721E-03 0.343E-03 0.586E-03
-.129E+02 0.565E+02 -.689E+02 0.165E+02 -.699E+02 0.847E+02 -.388E+01 0.131E+02 -.159E+02 0.466E-02 0.478E-02 -.915E-03
0.367E+02 -.850E+01 0.815E+02 -.480E+02 0.892E+01 -.972E+02 0.113E+02 -.371E+00 0.159E+02 0.680E-02 0.227E-02 -.604E-03
0.392E+02 -.199E+02 -.602E+02 -.506E+02 0.252E+02 0.771E+02 0.118E+02 -.541E+01 -.171E+02 0.134E-02 0.130E-02 -.107E-02
-.541E+02 -.756E+01 -.870E+02 0.693E+02 0.641E+01 0.106E+03 -.153E+02 0.122E+01 -.189E+02 0.153E-02 0.534E-03 -.418E-03
-.348E+02 -.852E+01 0.669E+02 0.495E+02 0.711E+01 -.829E+02 -.145E+02 0.131E+01 0.162E+02 -.414E-03 0.386E-03 -.564E-03
0.149E+02 -.580E+02 -.797E+02 -.195E+02 0.709E+02 0.960E+02 0.466E+01 -.136E+02 -.161E+02 0.594E-03 0.226E-02 -.824E-03
-.157E+02 -.449E+02 0.494E+02 0.237E+02 0.568E+02 -.616E+02 -.815E+01 -.121E+02 0.121E+02 -.142E-03 0.952E-03 -.143E-04
-.171E+02 0.966E+02 -.759E+02 0.217E+02 -.111E+03 0.913E+02 -.473E+01 0.141E+02 -.154E+02 0.657E-03 0.659E-03 0.263E-02
0.372E+02 0.628E+02 0.387E+02 -.479E+02 -.698E+02 -.522E+02 0.106E+02 0.695E+01 0.137E+02 0.360E-02 0.230E-02 -.242E-02
0.260E+02 -.180E+02 -.775E+02 -.339E+02 0.295E+02 0.941E+02 0.850E+01 -.116E+02 -.165E+02 -.188E-02 0.228E-02 -.640E-03
-.532E+02 0.902E+00 -.334E+02 0.663E+02 -.854E+01 0.497E+02 -.131E+02 0.748E+01 -.164E+02 0.110E-02 -.780E-05 0.210E-02
-.531E+01 -.595E+02 0.918E+02 0.146E+02 0.656E+02 -.105E+03 -.919E+01 -.631E+01 0.136E+02 -.170E-02 -.526E-03 0.830E-03
0.184E+02 -.114E+02 -.328E+02 -.241E+02 0.215E+02 0.424E+02 0.575E+01 -.102E+02 -.960E+01 0.609E-03 0.661E-03 -.870E-03
-.210E+02 0.292E+02 0.903E+02 0.282E+02 -.390E+02 -.108E+03 -.721E+01 0.982E+01 0.175E+02 0.352E-02 -.579E-03 0.949E-03
0.810E+01 -.498E+02 0.506E+02 -.109E+02 0.651E+02 -.675E+02 0.260E+01 -.151E+02 0.173E+02 -.559E-03 0.335E-03 -.189E-02
0.380E+02 0.512E+02 -.411E+02 -.435E+02 -.641E+02 0.569E+02 0.542E+01 0.130E+02 -.162E+02 0.217E-02 -.234E-02 0.544E-03
0.640E+02 -.378E+02 0.666E+02 -.764E+02 0.492E+02 -.790E+02 0.127E+02 -.115E+02 0.121E+02 0.364E-03 -.205E-02 0.211E-02
-.354E+02 -.367E+01 -.816E+02 0.483E+02 0.900E+01 0.978E+02 -.127E+02 -.546E+01 -.162E+02 0.275E-02 0.862E-03 -.353E-02
-.189E+02 0.397E+02 0.665E+02 0.333E+02 -.462E+02 -.852E+02 -.147E+02 0.654E+01 0.185E+02 0.173E-02 0.116E-02 0.734E-03
0.502E+02 -.991E+01 -.470E+02 -.590E+02 0.213E+02 0.587E+02 0.874E+01 -.116E+02 -.118E+02 -.180E-03 0.134E-02 -.120E-03
-.288E+02 0.549E+02 0.588E+02 0.338E+02 -.678E+02 -.744E+02 -.491E+01 0.125E+02 0.161E+02 -.112E-02 0.372E-02 -.975E-03
0.126E+02 -.421E+02 0.690E+02 -.144E+02 0.555E+02 -.854E+02 0.176E+01 -.132E+02 0.166E+02 0.125E-02 -.675E-04 -.508E-03
0.186E+02 0.453E+02 -.765E+02 -.270E+02 -.572E+02 0.929E+02 0.856E+01 0.116E+02 -.167E+02 -.912E-03 0.759E-03 0.826E-03
0.357E+02 -.348E+02 0.558E+02 -.483E+02 0.451E+02 -.694E+02 0.130E+02 -.103E+02 0.134E+02 -.257E-02 0.192E-03 0.498E-03
0.432E+02 0.510E+02 -.543E+02 -.557E+02 -.621E+02 0.672E+02 0.125E+02 0.112E+02 -.131E+02 0.624E-03 0.112E-02 0.211E-02
-.570E+02 -.668E+01 -.869E+02 0.704E+02 0.141E+02 0.104E+03 -.133E+02 -.769E+01 -.169E+02 -.970E-03 0.172E-02 0.281E-02
-.436E+02 0.446E+02 0.729E+02 0.585E+02 -.485E+02 -.930E+02 -.154E+02 0.376E+01 0.202E+02 0.304E-04 0.280E-02 0.897E-03
-.338E+02 -.152E+02 -.101E+03 0.399E+02 0.272E+02 0.120E+03 -.616E+01 -.122E+02 -.193E+02 -.292E-03 -.145E-02 -.848E-03
-.519E+01 0.538E+02 0.740E+02 0.728E+01 -.665E+02 -.910E+02 -.207E+01 0.128E+02 0.172E+02 0.202E-02 -.269E-02 -.289E-03
0.741E+01 -.366E+02 0.670E+02 -.990E+01 0.495E+02 -.819E+02 0.253E+01 -.127E+02 0.153E+02 0.105E-04 -.177E-02 -.113E-02
-.166E+02 0.291E+02 -.658E+02 0.204E+02 -.410E+02 0.800E+02 -.392E+01 0.121E+02 -.142E+02 0.217E-02 -.857E-03 -.129E-03
0.397E+02 -.309E+02 0.681E+02 -.545E+02 0.384E+02 -.867E+02 0.153E+02 -.747E+01 0.186E+02 0.332E-03 0.358E-03 -.114E-02
0.432E+02 0.286E+02 -.806E+02 -.565E+02 -.357E+02 0.971E+02 0.133E+02 0.713E+01 -.165E+02 0.160E-02 -.937E-03 -.603E-03
-.439E+02 -.388E+02 -.696E+02 0.582E+02 0.491E+02 0.849E+02 -.144E+02 -.104E+02 -.153E+02 0.161E-02 -.200E-02 -.623E-03
-.133E+02 0.470E+02 0.642E+02 0.259E+02 -.575E+02 -.772E+02 -.124E+02 0.107E+02 0.132E+02 0.873E-03 -.766E-03 -.166E-03
-.709E+01 -.421E+02 -.673E+02 0.104E+02 0.547E+02 0.842E+02 -.331E+01 -.125E+02 -.174E+02 0.434E-03 -.531E-03 0.899E-03
-.211E+02 0.400E+02 0.778E+02 0.223E+02 -.553E+02 -.956E+02 -.109E+01 0.154E+02 0.179E+02 -.382E-03 -.293E-02 0.131E-02
0.140E+02 -.498E+02 0.648E+02 -.172E+02 0.618E+02 -.800E+02 0.310E+01 -.115E+02 0.156E+02 0.899E-03 -.394E-02 -.187E-02
-.448E+02 0.960E+00 -.458E+02 0.538E+02 -.140E+02 0.591E+02 -.920E+01 0.129E+02 -.135E+02 0.347E-03 -.226E-02 0.178E-02
0.333E+02 -.431E+02 0.546E+02 -.463E+02 0.487E+02 -.709E+02 0.135E+02 -.563E+01 0.163E+02 -.238E-02 -.183E-02 -.897E-05
0.392E+02 -.765E+01 -.677E+02 -.513E+02 0.526E+01 0.832E+02 0.118E+02 0.250E+01 -.158E+02 0.228E-02 -.245E-02 0.278E-02
-.467E+02 -.408E+02 -.593E+02 0.606E+02 0.534E+02 0.710E+02 -.137E+02 -.126E+02 -.117E+02 0.899E-03 -.138E-02 -.111E-02
-.138E+02 0.496E+02 0.494E+02 0.265E+02 -.610E+02 -.611E+02 -.124E+02 0.114E+02 0.121E+02 -.158E-02 -.237E-02 -.144E-02
-.983E+01 -.616E+02 -.733E+02 0.815E+01 0.745E+02 0.913E+02 0.169E+01 -.131E+02 -.180E+02 0.222E-02 0.290E-02 0.123E-02
-.558E+02 0.315E+02 0.402E+02 0.617E+02 -.421E+02 -.535E+02 -.570E+01 0.106E+02 0.133E+02 -.156E-02 0.516E-02 -.216E-02
-.300E+02 -.571E+02 0.916E+02 0.370E+02 0.705E+02 -.108E+03 -.726E+01 -.136E+02 0.164E+02 0.214E-02 0.333E-02 0.571E-02
-.321E+00 0.566E+02 -.734E+02 -.553E+01 -.682E+02 0.893E+02 0.586E+01 0.117E+02 -.159E+02 -.308E-03 0.286E-02 -.334E-02
0.338E+02 -.361E+02 0.648E+02 -.467E+02 0.447E+02 -.775E+02 0.133E+02 -.869E+01 0.128E+02 -.219E-02 0.356E-02 0.130E-02
0.314E+02 0.333E+02 -.589E+02 -.439E+02 -.413E+02 0.746E+02 0.129E+02 0.810E+01 -.157E+02 0.187E-02 0.334E-02 0.307E-03
-.901E+02 -.420E+02 -.721E+02 0.105E+03 0.497E+02 0.864E+02 -.150E+02 -.783E+01 -.143E+02 0.133E-02 0.333E-02 -.431E-02
-.504E+02 -.164E+02 0.658E+02 0.624E+02 0.173E+02 -.817E+02 -.123E+02 -.964E+00 0.159E+02 0.211E-02 0.174E-02 -.403E-02
-.440E+01 -.577E+02 -.816E+02 0.253E+01 0.692E+02 0.964E+02 0.191E+01 -.118E+02 -.147E+02 0.749E-03 0.107E-02 -.146E-02
-.385E+02 -.211E+02 0.408E+02 0.464E+02 0.311E+02 -.520E+02 -.796E+01 -.106E+02 0.110E+02 0.155E-02 0.474E-02 -.237E-02
-.183E+02 0.105E+03 -.726E+02 0.211E+02 -.121E+03 0.888E+02 -.299E+01 0.153E+02 -.165E+02 0.605E-03 0.177E-02 0.471E-02
0.357E+02 0.275E+02 0.503E+02 -.477E+02 -.245E+02 -.628E+02 0.119E+02 -.329E+01 0.126E+02 0.942E-03 0.247E-02 -.234E-02
0.149E+02 -.869E+01 -.824E+02 -.246E+02 0.210E+02 0.997E+02 0.102E+02 -.125E+02 -.174E+02 -.474E-03 0.108E-02 -.224E-02
-.602E+02 -.927E+01 -.463E+02 0.735E+02 0.504E+01 0.634E+02 -.133E+02 0.408E+01 -.173E+02 0.449E-03 0.104E-02 0.357E-02
-.261E+02 -.440E+02 0.102E+03 0.368E+02 0.470E+02 -.117E+03 -.108E+02 -.302E+01 0.152E+02 0.859E-03 -.528E-03 0.352E-02
-.122E+02 -.334E+02 -.529E+02 0.139E+02 0.454E+02 0.679E+02 -.166E+01 -.120E+02 -.155E+02 0.358E-02 -.134E-02 0.520E-02
-.348E+02 0.500E+02 0.739E+02 0.390E+02 -.621E+02 -.885E+02 -.425E+01 0.121E+02 0.146E+02 -.538E-03 -.235E-02 -.131E-02
0.151E+02 -.394E+02 0.703E+02 -.201E+02 0.510E+02 -.861E+02 0.485E+01 -.116E+02 0.161E+02 0.242E-02 -.215E-02 0.299E-03
0.421E+01 0.462E+02 -.567E+02 -.102E+02 -.590E+02 0.731E+02 0.613E+01 0.126E+02 -.168E+02 0.386E-03 -.471E-02 -.178E-03
0.410E+02 -.291E+02 0.637E+02 -.545E+02 0.384E+02 -.748E+02 0.127E+02 -.954E+01 0.116E+02 0.168E-02 -.282E-02 0.582E-04
0.338E+02 0.377E+02 -.433E+02 -.467E+02 -.479E+02 0.563E+02 0.128E+02 0.105E+02 -.131E+02 0.299E-02 -.414E-02 0.352E-02
-.665E+02 0.884E+00 -.766E+02 0.808E+02 0.451E+01 0.930E+02 -.141E+02 -.556E+01 -.165E+02 0.427E-03 0.844E-04 -.459E-02
-.581E+02 0.359E+02 0.765E+02 0.737E+02 -.415E+02 -.952E+02 -.159E+02 0.554E+01 0.188E+02 0.364E-02 0.106E-02 -.317E-02
0.312E+02 -.164E+02 -.596E+02 -.409E+02 0.293E+02 0.729E+02 0.967E+01 -.129E+02 -.135E+02 0.269E-02 0.584E-03 -.397E-02
-.262E+02 0.505E+02 0.515E+02 0.318E+02 -.628E+02 -.664E+02 -.566E+01 0.120E+02 0.153E+02 0.136E-02 0.251E-02 0.624E-03
0.868E+01 -.438E+02 0.724E+02 -.132E+02 0.579E+02 -.913E+02 0.468E+01 -.139E+02 0.194E+02 0.212E-02 -.161E-02 -.672E-02
0.404E+02 0.201E+02 -.980E+02 -.502E+02 -.300E+02 0.115E+03 0.984E+01 0.983E+01 -.169E+02 0.105E-02 -.274E-02 0.128E-02
0.339E+02 -.413E+02 0.492E+02 -.470E+02 0.525E+02 -.629E+02 0.130E+02 -.111E+02 0.141E+02 0.130E-02 -.111E-02 -.155E-02
0.340E+02 0.461E+02 -.710E+02 -.473E+02 -.585E+02 0.829E+02 0.130E+02 0.127E+02 -.122E+02 0.283E-02 -.368E-03 0.945E-03
-.495E+02 -.249E+02 -.731E+02 0.627E+02 0.344E+02 0.886E+02 -.135E+02 -.969E+01 -.156E+02 0.262E-02 0.254E-03 0.580E-02
-.443E+02 0.393E+02 0.540E+02 0.574E+02 -.461E+02 -.692E+02 -.136E+02 0.681E+01 0.151E+02 0.351E-02 0.722E-03 0.393E-02
-.506E+02 -.336E+02 -.424E+02 0.566E+02 0.453E+02 0.581E+02 -.599E+01 -.122E+02 -.156E+02 0.221E-02 0.383E-03 0.205E-02
-.281E+02 0.405E+02 0.724E+02 0.318E+02 -.524E+02 -.883E+02 -.366E+01 0.118E+02 0.162E+02 0.583E-03 -.212E-02 -.212E-02
0.136E+02 -.220E+02 0.772E+02 -.228E+02 0.313E+02 -.945E+02 0.908E+01 -.911E+01 0.177E+02 0.129E-02 -.844E-03 -.225E-02
0.290E+02 0.745E+00 -.735E+02 -.407E+02 -.672E+01 0.906E+02 0.118E+02 0.632E+01 -.172E+02 0.337E-04 -.814E-03 -.277E-02
0.361E+02 -.377E+02 0.540E+02 -.483E+02 0.473E+02 -.674E+02 0.122E+02 -.975E+01 0.137E+02 -.140E-02 -.216E-03 0.167E-02
0.243E+02 0.340E+02 -.522E+02 -.366E+02 -.435E+02 0.647E+02 0.123E+02 0.955E+01 -.127E+02 0.287E-02 -.906E-03 0.168E-02
-.607E+02 -.280E+02 -.725E+02 0.749E+02 0.347E+02 0.893E+02 -.144E+02 -.688E+01 -.169E+02 0.999E-03 -.241E-02 -.111E-02
-.471E+02 0.294E+02 0.705E+02 0.607E+02 -.379E+02 -.847E+02 -.132E+02 0.866E+01 0.145E+02 0.165E-02 -.262E-02 -.251E-02
-.160E+02 -.510E+02 -.864E+02 0.186E+02 0.649E+02 0.104E+03 -.267E+01 -.137E+02 -.176E+02 0.111E-02 0.241E-03 -.142E-02
-.274E+02 0.605E+02 0.614E+02 0.347E+02 -.757E+02 -.785E+02 -.714E+01 0.148E+02 0.173E+02 0.194E-04 -.922E-03 0.107E-02
0.114E+01 -.648E+02 0.654E+02 -.283E+01 0.787E+02 -.836E+02 0.160E+01 -.136E+02 0.186E+02 0.912E-03 -.307E-02 -.408E-02
-.164E+02 -.191E+01 -.516E+02 0.199E+02 -.102E+02 0.655E+02 -.356E+01 0.121E+02 -.141E+02 -.657E-03 -.224E-02 0.235E-02
0.418E+02 -.935E+02 0.601E+02 -.537E+02 0.109E+03 -.769E+02 0.127E+02 -.151E+02 0.168E+02 -.211E-02 -.150E-02 0.462E-03
0.409E+02 0.900E+01 -.681E+02 -.527E+02 -.149E+02 0.812E+02 0.117E+02 0.596E+01 -.132E+02 0.173E-02 -.210E-02 0.268E-02
-.857E+02 0.547E+02 0.473E+02 0.100E+03 -.661E+02 -.574E+02 -.139E+02 0.115E+02 0.104E+02 -.216E-03 -.420E-03 -.361E-03
0.999E+01 -.169E+02 0.237E+02 -.121E+02 0.199E+02 -.235E+02 0.185E+01 -.204E+01 -.886E-01 -.237E-02 0.677E-03 -.209E-02
0.224E+01 -.225E+02 0.175E+02 0.844E+00 0.248E+02 -.171E+02 -.225E+01 -.213E+01 -.512E+00 0.742E-03 -.193E-03 0.156E-02
0.168E+02 0.141E+02 -.210E+02 -.190E+02 -.172E+02 0.208E+02 0.217E+01 0.266E+01 0.123E+00 -.342E-02 -.801E-04 -.218E-05
0.403E+01 0.110E+02 -.267E+02 -.513E+01 -.155E+02 0.274E+02 0.140E+01 0.305E+01 0.294E+00 -.183E-02 -.122E-02 -.458E-03
0.117E+02 0.907E+01 -.304E+02 -.125E+02 -.132E+02 0.314E+02 0.757E+00 0.378E+01 -.505E+00 -.104E-02 -.214E-02 0.501E-03
-.275E+01 -.156E+02 0.253E+02 0.627E+01 0.177E+02 -.253E+02 -.217E+01 -.188E+01 -.766E+00 -.549E-03 -.354E-03 0.750E-03
-.397E+01 -.604E+01 -.227E+02 0.540E+01 0.976E+01 0.236E+02 -.148E+01 -.312E+01 -.373E+00 0.205E-02 0.722E-03 0.228E-04
-.624E+01 -.158E+02 0.205E+02 0.900E+01 0.186E+02 -.195E+02 -.229E+01 -.240E+01 -.949E+00 0.388E-03 0.128E-03 0.137E-02
-.561E+00 0.113E+02 -.276E+02 -.403E+00 -.153E+02 0.288E+02 0.193E+01 0.251E+01 0.354E+00 -.863E-03 0.703E-03 0.622E-03
0.334E+01 0.336E+02 -.387E+01 -.366E+01 -.390E+02 0.613E+01 -.217E+00 0.501E+01 -.236E+01 -.407E-03 -.266E-03 -.560E-03
0.431E+02 -.526E+01 -.502E+01 -.486E+02 0.545E+01 0.699E+01 0.511E+01 0.270E+00 -.212E+01 0.417E-04 -.984E-05 0.470E-03
0.612E+01 -.399E+02 0.472E+01 -.640E+01 0.453E+02 -.658E+01 -.100E+00 -.508E+01 0.203E+01 -.798E-03 0.590E-05 0.372E-05
0.121E+02 -.379E+02 0.103E+02 -.133E+02 0.445E+02 -.135E+02 0.805E+00 -.521E+01 0.279E+01 -.419E-03 -.618E-03 -.260E-04
0.209E+02 -.345E+02 0.138E+02 -.225E+02 0.395E+02 -.166E+02 0.118E+01 -.453E+01 0.292E+01 -.189E-03 -.406E-03 0.143E-03
0.414E+02 -.651E+01 -.528E+01 -.476E+02 0.679E+01 0.797E+01 0.526E+01 0.163E+00 -.252E+01 0.696E-04 -.979E-04 0.154E-03
-.111E+02 0.385E+02 0.123E+02 0.121E+02 -.440E+02 -.149E+02 -.678E+00 0.487E+01 0.266E+01 0.524E-03 0.400E-03 0.157E-03
0.416E+02 -.209E+00 -.583E+00 -.467E+02 -.110E+00 0.207E+01 0.504E+01 0.695E+00 -.166E+01 0.272E-03 0.861E-05 0.280E-03
0.141E+02 -.360E+02 0.124E+02 -.155E+02 0.429E+02 -.160E+02 0.809E+00 -.532E+01 0.302E+01 -.370E-05 -.686E-03 0.605E-03
-.146E+02 0.479E+00 0.343E+02 0.178E+02 -.901E+00 -.386E+02 -.347E+01 0.708E+00 0.408E+01 -.600E-03 0.723E-04 -.379E-03
0.503E+01 0.124E+02 0.327E+02 -.531E+01 -.155E+02 -.371E+02 0.427E+00 0.345E+01 0.414E+01 0.213E-03 -.194E-03 0.267E-03
-.120E+02 0.128E+00 -.351E+02 0.152E+02 0.138E+00 0.393E+02 -.343E+01 -.464E+00 -.412E+01 -.470E-03 0.995E-04 0.728E-04
-.167E+02 -.101E+02 -.327E+02 0.195E+02 0.112E+02 0.362E+02 -.340E+01 -.137E+01 -.364E+01 -.228E-03 -.325E-03 -.791E-04
-.158E+02 -.138E+02 -.312E+02 0.188E+02 0.156E+02 0.346E+02 -.357E+01 -.194E+01 -.336E+01 -.243E-03 -.358E-03 0.730E-04
0.559E+01 0.133E+02 0.343E+02 -.612E+01 -.162E+02 -.383E+02 0.731E+00 0.326E+01 0.402E+01 -.544E-04 -.131E-03 0.181E-03
0.165E+02 0.822E+01 -.315E+02 -.197E+02 -.950E+01 0.353E+02 0.361E+01 0.142E+01 -.369E+01 0.564E-03 0.325E-03 -.357E-03
-.188E+01 0.131E+02 0.390E+02 0.222E+01 -.163E+02 -.438E+02 -.175E+00 0.317E+01 0.453E+01 -.397E-04 -.779E-04 0.233E-03
-.154E+02 -.885E+01 -.316E+02 0.177E+02 0.999E+01 0.345E+02 -.334E+01 -.138E+01 -.339E+01 -.592E-03 -.304E-03 -.165E-03
-----------------------------------------------------------------------------------------------
-.975E+01 0.207E+02 -.393E+01 -.103E-11 0.542E-12 0.284E-12 0.970E+01 -.206E+02 0.397E+01 0.183E-02 0.312E-02 -.798E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.46048 1.32601 0.18539 0.308914 0.072833 -0.058901
4.09475 1.00515 5.50430 -0.196199 -0.068916 0.189912
1.09830 3.94014 1.86393 -0.221450 0.340173 -0.078229
3.56164 3.43868 3.62304 -0.186400 0.057503 0.017052
1.70554 1.33041 7.48999 0.254569 0.239957 -0.571112
3.94239 0.77409 13.09979 -0.212634 0.113580 -0.270180
0.96195 3.91680 9.23765 0.022224 0.415441 -0.611714
3.38562 3.39871 11.07887 -0.026187 0.019424 -0.026707
1.66471 6.41535 -0.05913 -0.212272 -0.078611 0.528612
4.08075 5.96900 5.32863 0.289450 0.166007 0.240662
0.95445 8.78641 1.83206 0.573778 0.343907 -0.828376
3.44750 8.36385 3.48679 0.063329 0.141596 0.096429
1.45336 6.39383 7.32921 -0.118894 -0.093890 0.058897
4.06385 5.94311 12.74590 0.296313 0.254235 -0.171571
0.86345 8.74645 9.13592 0.322867 0.110609 0.395258
3.38216 8.30517 10.89907 -0.245838 0.588749 0.494059
1.40250 11.28670 0.01501 0.467631 -0.469612 0.301135
4.05049 10.80233 5.37015 0.062860 0.169116 0.096363
0.78031 13.64877 1.98756 -0.144100 -0.107370 -0.386579
3.40536 13.24787 3.63209 -0.291279 -0.396039 -0.372430
1.45864 11.25477 7.37959 0.147164 -0.684355 0.025934
3.99554 10.74697 12.73996 -0.091160 -0.094287 -0.067510
1.09308 13.66012 9.32360 -0.479563 0.076960 0.271389
3.60990 13.15233 11.03656 -0.117664 -0.555100 -0.232578
6.44941 1.39825 0.18651 0.021492 0.063797 -0.206140
8.90245 1.02343 5.56261 0.055942 -0.105628 0.181143
6.00369 4.02346 1.79274 0.306028 -0.105028 -0.152144
8.41313 3.48847 3.70056 -0.253887 0.327591 -0.125548
6.50597 1.49242 7.39306 -0.020357 0.369943 -0.329227
8.81944 0.80192 13.03091 -0.346255 -0.127915 -0.225803
5.88882 3.99295 9.20033 -0.263108 0.225427 -0.284173
8.26408 3.48802 11.10571 -0.448502 -0.179804 -0.121014
6.46064 6.48520 14.52590 -0.139093 -0.217200 -0.059703
8.94874 5.92652 5.51105 0.201810 0.296667 -0.063067
5.82818 8.87129 1.64734 -0.075669 -0.054543 -0.310320
8.35540 8.35024 3.69117 -0.175887 -0.073151 0.489674
6.41189 6.39537 7.22432 0.140625 -0.037258 0.076308
9.01341 5.91843 12.88663 0.036238 0.105836 -0.061888
5.87414 8.80083 9.12009 0.115795 -0.217944 0.187601
8.29960 8.30237 11.01675 -0.460310 0.502665 0.173397
6.38186 11.34032 -0.06754 -0.059700 -0.404353 -0.183825
8.84863 10.82377 5.52514 -0.444013 -0.308988 -0.326899
5.78016 13.71736 1.88979 -0.220470 0.150491 -0.341532
8.21719 13.27426 3.72849 0.041475 -0.019896 0.153608
6.43256 11.28040 7.33268 0.022632 -0.818273 -0.152167
8.78694 10.76159 12.82410 -0.348883 0.169650 -0.057807
5.93085 13.75742 9.17318 -0.550128 -0.052924 0.053247
8.42391 13.18846 10.98374 0.466827 -0.043249 0.630931
11.28335 1.39932 0.13101 0.342999 -0.011058 -0.187033
13.79808 0.83172 5.55931 -0.174597 -0.122864 0.130636
10.94616 3.88428 1.89749 0.009477 0.176697 0.112232
13.37482 3.38925 3.76017 -0.378216 0.142887 -0.368818
11.39728 1.57090 7.39089 0.392297 0.536782 -0.108268
13.71214 0.86604 13.02562 -0.262151 -0.002270 0.028837
10.74915 4.06384 9.26897 0.170603 -0.044830 -0.072004
13.15068 3.61820 11.11241 -0.035252 -0.034172 0.266804
11.43206 6.40496 0.05535 0.130920 -0.328767 0.235244
13.72089 5.85310 5.60286 0.460243 0.091500 0.136562
10.80922 8.85296 1.87529 0.065161 0.014309 -0.201304
13.23975 8.30758 3.72089 0.189645 0.035670 -0.033640
11.25645 6.45947 7.36759 0.125211 -0.034529 -0.059998
13.88103 5.99805 12.92911 0.474946 -0.020049 -0.010104
10.73162 8.86716 9.17455 0.001326 -0.392993 0.155770
13.17652 8.35315 11.00701 0.144831 0.199736 -0.010843
11.18692 11.30288 0.00464 -0.105431 0.220633 -0.610634
13.71941 10.74462 5.55699 0.091979 0.178969 0.045219
10.56066 13.69226 1.86239 -0.362068 -0.226621 -0.177298
12.98879 13.18154 3.75847 0.195854 0.297812 -0.282516
11.29703 11.28637 7.35293 0.085643 -0.333681 0.022880
13.79957 10.80748 12.75993 -0.194856 0.227688 0.164057
10.84893 13.75130 9.12634 -0.273038 -0.208549 0.090677
13.34265 13.22939 10.98219 -0.056960 0.552732 0.339905
1.07901 0.45809 1.50995 0.082516 -0.199931 -0.228603
3.78566 1.93089 4.20344 0.133556 0.175938 -0.083426
1.34585 2.89380 0.63434 -0.039136 -0.294985 -0.095904
3.81709 4.42523 4.89273 -0.013436 -0.040180 -0.083881
4.46934 3.75166 2.29125 0.056702 -0.043652 0.203317
2.00528 3.57406 3.15971 0.453161 -0.020188 0.040037
3.25027 1.38063 6.85951 -0.395179 0.012653 0.098288
1.64146 0.37797 8.82270 0.210299 -0.133185 0.193979
1.28995 2.81775 8.05183 -0.182158 -0.072145 0.023322
3.82097 4.38655 12.32412 -0.178837 -0.156735 -0.076479
4.41296 3.56868 9.78246 -0.158025 -0.069875 0.134810
1.88350 3.77307 10.54733 0.578483 -0.006807 0.312690
2.99127 0.91911 -0.28549 -0.415268 -0.150781 0.023151
0.51739 1.09533 13.58660 -0.213736 -0.061074 -0.143394
1.49838 5.41348 1.24579 -0.153978 -0.312358 -0.208265
3.87466 6.86089 3.95263 0.209420 -0.141821 0.134168
1.18182 7.88052 0.48065 0.080370 -0.104049 0.348923
3.64463 9.30651 4.83004 0.139948 -0.016341 -0.237193
4.25068 8.88665 2.15700 0.060643 -0.061775 -0.017741
1.89310 8.28125 3.05163 0.061524 0.190617 0.251994
0.56228 5.81699 6.09458 -0.465633 0.194796 -0.336167
1.30242 5.39280 8.61944 0.006138 -0.314783 -0.188462
3.76973 6.81993 11.38819 0.244113 -0.689714 0.642266
0.81425 7.81797 7.82059 0.019758 -0.231301 -0.039215
3.50632 9.26143 12.25374 0.083830 -0.215280 -0.458888
4.31885 8.78001 9.65054 0.446800 -0.066341 -0.199449
1.85409 8.22856 10.34138 -0.152577 0.244000 -0.217798
3.19211 6.41737 14.06393 -0.091771 -0.260435 -0.084373
0.73175 6.02653 13.40511 -0.817786 -0.054779 -0.376983
1.32700 10.30640 1.34068 -0.031918 -0.287190 -0.185945
3.89182 11.73787 4.02367 0.065264 0.217084 -0.016277
0.83414 12.69636 0.63823 -0.088224 0.634245 0.532202
3.75887 14.20740 4.92655 -0.019344 0.418074 0.008808
4.17959 13.65365 2.25481 0.352842 -0.081820 0.303429
1.79055 13.22220 3.21569 0.629301 0.240095 0.124358
0.54402 10.77165 6.08546 -0.100795 0.386590 0.204363
1.39700 10.19195 8.63864 0.111094 0.526865 -0.543591
4.02161 11.59933 11.32360 0.001142 0.366411 0.043602
0.96956 12.65106 8.05719 -0.080017 0.323735 0.269490
4.02228 13.98160 12.40105 -0.120602 0.242910 0.168833
4.35913 13.67271 9.68625 0.891681 0.035474 0.010938
2.00719 13.17728 10.60933 0.085747 0.265160 -0.037349
0.55841 10.67855 13.46395 -0.238876 0.120081 -0.197353
6.03019 0.56247 1.51038 0.059617 -0.451314 -0.065167
8.45635 1.97506 4.31099 0.106667 0.024784 -0.114151
6.51062 2.95187 0.66125 -0.291346 0.175291 -0.008586
8.76094 4.40872 4.99542 -0.230723 -0.303119 -0.112657
9.40067 3.69479 2.41007 -0.003203 0.049311 0.112117
6.91018 3.89505 3.15191 0.375820 -0.114013 -0.085995
8.04751 1.23082 6.94712 -0.049756 0.060893 -0.323572
5.63145 1.19699 6.02271 0.170769 -0.101468 0.213451
6.12330 0.56780 8.66561 0.070783 -0.736991 0.239558
6.38141 3.00793 7.98622 -0.226152 -0.200486 -0.047040
8.75451 4.37867 12.39353 -0.102164 0.202972 0.019796
9.28939 3.60390 9.81830 -0.156887 -0.133927 0.185555
6.82565 4.04709 10.51415 0.608105 -0.064927 0.203890
7.91588 0.90851 -0.31825 0.048604 -0.156899 -0.163039
5.42056 1.23152 13.62901 0.105720 -0.164857 0.224621
6.10092 5.49136 1.06766 0.091949 -0.169852 -0.024227
8.83496 6.86956 4.19686 -0.043466 0.042911 0.181123
6.07783 7.99833 0.25192 -0.245853 0.227235 0.442955
8.46237 9.31022 5.03864 -0.033382 0.070019 -0.405355
9.29212 8.88294 2.46873 0.196320 -0.016831 -0.274853
7.98455 6.28645 6.79028 0.110847 -0.131282 0.055249
5.66035 6.04005 5.82374 -0.360445 0.083026 -0.233286
5.92188 5.47247 8.48465 -0.006648 -0.267304 -0.070904
8.77122 6.84040 11.53869 0.140570 -0.347924 0.461879
6.08439 7.90842 7.75288 -0.027852 0.129053 0.288934
8.33812 9.26976 12.35125 0.094668 -0.259288 -0.314901
9.20887 8.82898 9.77353 0.467977 -0.038968 -0.170233
6.77933 8.27162 10.38752 0.076869 0.125695 -0.176577
8.04693 6.38278 14.13882 0.055230 -0.281605 -0.262948
5.65018 6.11420 13.15673 -0.522635 -0.138434 0.216121
6.25801 10.40281 1.26967 -0.051783 -0.167279 -0.132261
8.58590 11.76227 4.20931 0.021399 0.056085 0.253871
6.00958 12.83227 0.50733 0.043612 0.214611 0.376239
8.64572 14.22810 4.99657 -0.138113 0.207867 -0.063756
9.00697 13.66724 2.37150 0.468953 0.056514 -0.006746
6.64396 13.32366 3.22976 0.005613 0.051393 -0.004543
7.97171 11.29981 6.81544 -0.025920 -0.132199 0.063042
5.57223 10.77301 6.01410 0.231675 0.131324 0.188105
6.23277 10.32627 8.66214 0.037382 0.174849 -0.412217
8.64348 11.63627 11.43365 0.110460 0.127509 0.156792
6.09292 12.78054 7.85975 -0.085302 0.474324 0.426890
8.84568 14.02194 12.34939 -0.159451 -0.088258 -0.151139
9.30398 13.60786 9.67634 0.557456 0.009244 0.039712
6.88621 13.42244 10.47171 -0.356181 0.105378 -0.359493
7.87661 11.36380 14.04366 0.143223 -0.051983 -0.085945
5.49163 10.75387 13.40436 0.307722 0.056545 0.352575
10.88861 0.50211 1.42477 0.015818 -0.221133 0.037535
13.74071 1.89064 4.29308 0.170805 0.050367 0.031252
11.26901 2.95225 0.60498 -0.257695 -0.194877 -0.202294
13.40442 4.35258 5.06920 0.002467 0.042738 0.041662
14.29410 3.88381 2.47625 0.302488 -0.125743 0.071450
11.83448 3.44276 3.18586 0.413166 0.036393 -0.018439
12.94752 1.40549 6.85642 -0.371379 -0.077848 -0.039771
10.44206 1.31631 6.07396 -0.257007 -0.075672 -0.034813
11.08264 0.55696 8.63011 0.038696 -0.269192 0.141630
11.25443 3.07210 8.06756 -0.090183 -0.564886 -0.225891
13.59277 4.46778 12.45591 -0.190529 -0.240094 -0.366315
14.16523 3.83085 9.82049 -0.148775 -0.275662 0.101808
11.68277 4.14984 10.59935 0.434871 -0.225737 -0.058886
12.80086 1.01874 -0.33886 -0.059606 -0.141966 -0.144469
10.32923 1.18338 13.53922 -0.063635 -0.004312 0.003184
11.23099 5.41267 1.36810 0.033095 0.005618 -0.425456
13.57739 6.81978 4.28484 -0.052180 0.018019 0.079367
11.00039 7.88234 0.56967 -0.108208 0.120965 0.241844
13.34267 9.25575 5.04934 0.114007 -0.139985 -0.336128
14.19532 8.77338 2.45571 -0.737164 -0.328812 0.484296
11.73496 8.34187 3.11394 0.010951 0.229772 -0.056873
12.82446 6.29346 6.91947 0.203392 -0.168998 -0.218232
10.48379 6.06036 6.01104 -0.230640 -0.086722 0.007336
10.76806 5.56276 8.63656 0.048631 -0.043485 -0.164094
13.65058 6.91153 11.58223 -0.047107 -0.268479 0.389140
10.89151 7.98965 7.79242 0.171570 0.180183 0.515285
13.25592 9.34998 12.29868 0.080751 -0.118838 -0.127480
14.08847 8.83267 9.74235 -0.014428 0.037830 0.395917
11.66694 8.29948 10.40803 -0.301829 0.251014 -0.353500
12.99229 6.43564 14.24207 -0.348354 -0.213074 -0.117752
10.54692 5.99815 13.46989 -0.475920 0.004291 -0.077327
11.16008 10.35578 1.33131 0.081425 -0.504499 0.146353
13.43896 11.70343 4.25594 0.038222 -0.158193 0.315051
10.63280 12.76307 0.51963 -0.092896 0.246792 0.451784
13.06812 14.16722 5.04554 0.015917 0.340236 -0.073499
13.97818 13.64443 2.53821 0.068309 -0.163873 0.270080
11.48428 13.19423 3.12095 0.027644 0.015911 -0.214701
12.84587 11.17687 6.86263 -0.179530 -0.126682 -0.087850
10.37603 10.85123 6.06652 0.468513 0.190773 0.267173
11.07569 10.39160 8.71539 -0.018197 0.127135 -0.258918
13.75759 11.71611 11.36479 0.244585 -0.472564 0.112256
11.03157 12.82621 7.78684 -0.091901 0.281551 0.471918
13.59443 14.07334 12.38414 -0.049218 -0.042335 -0.183435
14.24824 13.83612 9.78782 0.846567 0.121013 0.074330
11.81511 13.34682 10.39805 -0.107160 0.068131 -0.100415
10.27378 10.72988 13.47007 0.426129 0.138715 0.282154
0.79532 0.42331 6.13074 -0.291776 0.858895 0.091847
3.08966 1.67854 11.73332 0.833201 0.239301 -0.126690
3.16620 6.75631 6.73406 -0.033192 -0.521986 -0.084533
3.10503 11.66367 6.68346 0.301895 -1.420009 1.026518
3.02820 11.68083 13.99335 0.038368 -0.394886 0.507497
7.91178 1.75964 11.72572 1.342788 0.263807 -0.765598
6.69852 7.99668 2.98677 -0.043776 0.598544 0.446215
12.90816 1.84460 11.65716 0.474190 0.433930 0.045230
12.81402 11.71845 14.01190 0.961209 -1.467186 1.607585
0.82871 14.16806 6.60781 -0.540903 -0.401752 -0.097981
2.08549 1.63824 12.16422 -0.410848 0.453498 -0.139479
3.17494 7.76958 6.31451 -0.373249 0.365334 0.180291
2.94038 12.57995 6.17479 -0.459727 1.340942 -0.376287
2.77148 12.55648 13.40264 -0.365343 0.479466 0.028572
6.94972 1.74395 12.20182 -1.002632 0.445593 0.168110
6.84711 7.06078 2.45454 0.320136 -0.622502 0.097514
11.87025 1.70640 12.01365 -0.057395 0.375202 -0.166714
12.65519 12.61220 13.48193 -0.528767 1.606124 -0.574465
1.50321 0.30413 5.30052 -0.281397 0.286389 -0.237425
3.02272 0.96771 10.89902 0.144383 0.309792 -0.288856
3.87474 6.83193 7.57186 -0.259651 -0.197646 0.151004
3.84325 11.93881 7.47128 -0.577672 -0.218051 -0.095208
3.78512 12.07227 14.70394 -0.524172 -0.138844 0.018743
7.77682 1.06289 10.87318 0.201988 0.445702 0.022531
5.94690 7.73182 3.74973 0.456586 0.138997 0.101732
12.95407 1.21372 10.76838 0.173542 -0.051003 -0.367652
13.57941 12.01206 0.06846 -1.006679 -0.229114 -0.458707
-----------------------------------------------------------------------------------
total drift: -0.046549 0.090968 0.037963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1770.4960624523 eV
energy without entropy= -1770.6348420475 energy(sigma->0) = -1770.54232232
d Force = 0.9193040E+00[-0.333E+00, 0.217E+01] d Energy = 0.9584903E+00-0.392E-01
d Force =-0.1139123E+03[-0.118E+03,-0.109E+03] d Ewald =-0.1138615E+03-0.508E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.958490 1 .order -0.919304 -2.171959 0.333351
(g-gl).g = 0.340E+01 g.g = 0.342E+01 gl.gl = 0.646E+01
g(Force) = 0.342E+01 g(Stress)= 0.000E+00 ortho =-0.140E-04
gamma = 0.52725
trial = 0.63543
opt step = 0.55731 (harmonic = 0.55088) maximal distance =0.05446706
next E = -1770.516481 (d E = -0.97891)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1096492E-01 (-0.6082908E+00)
number of electron 1151.9999858 magnetization
augmentation part 78.8417044 magnetization
free energy = -0.177050702728E+04 energy without entropy= -0.177064545788E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1157171E-01 (-0.1494536E-01)
number of electron 1151.9999858 magnetization
augmentation part 78.8522835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
0.9163
free energy = -0.177051859899E+04 energy without entropy= -0.177065627708E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1709849E-02 (-0.4332288E-03)
number of electron 1151.9999858 magnetization
augmentation part 78.8496019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
1.0363 1.6125
free energy = -0.177051688914E+04 energy without entropy= -0.177065565785E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.6049747E-03 (-0.3712775E-03)
number of electron 1151.9999858 magnetization
augmentation part 78.8467301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
1.9939 0.9977 0.6177
free energy = -0.177051628417E+04 energy without entropy= -0.177065445624E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.8382615E-04 (-0.1629875E-03)
number of electron 1151.9999858 magnetization
augmentation part 78.8469772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.0920 0.9829 0.9829 0.5129
free energy = -0.177051620034E+04 energy without entropy= -0.177065513804E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1889332E-04 (-0.3043437E-04)
number of electron 1151.9999858 magnetization
augmentation part 78.8478107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
2.2544 1.1216 1.1216 0.6149 0.5458
free energy = -0.177051618145E+04 energy without entropy= -0.177065509386E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.8268573E-05 (-0.8461620E-05)
number of electron 1151.9999858 magnetization
augmentation part 78.8478107 magnetization
free energy = -0.177051617318E+04 energy without entropy= -0.177065499934E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.9032 2 -88.0089 3 -87.8121 4 -87.8081 5 -87.4418
6 -87.6089 7 -87.6148 8 -87.3993 9 -87.7500 10 -87.3109
11 -87.6326 12 -87.7662 13 -87.0476 14 -87.7798 15 -87.4553
16 -87.6747 17 -87.2885 18 -87.3701 19 -87.8508 20 -87.9730
21 -87.3106 22 -87.1940 23 -87.8260 24 -87.8975 25 -87.7920
26 -87.9159 27 -87.9231 28 -87.7972 29 -87.8447 30 -87.4249
31 -87.7463 32 -87.3457 33 -87.7506 34 -87.4848 35 -87.2706
36 -87.1847 37 -87.7351 38 -87.8407 39 -87.8322 40 -87.7402
41 -87.7467 42 -87.6979 43 -87.9456 44 -87.8131 45 -87.8895
46 -87.6454 47 -88.0920 48 -87.8771 49 -87.7207 50 -87.3256
51 -87.6966 52 -87.6898 53 -87.8710 54 -87.5041 55 -87.6160
56 -87.3076 57 -87.8090 58 -87.6331 59 -87.6676 60 -87.7270
61 -87.5399 62 -87.7279 63 -87.7592 64 -87.6585 65 -87.2002
66 -87.6788 67 -87.6836 68 -87.6777 69 -87.7676 70 -87.2774
71 -87.9339 72 -87.7915 73 -73.6277 74 -73.7108 75 -73.6058
76 -73.5854 77 -73.7139 78 -73.5342 79 -73.4693 80 -73.5541
81 -73.5167 82 -73.5032 83 -73.5059 84 -73.3354 85 -73.5786
86 -73.7412 87 -73.5138 88 -73.5332 89 -73.4434 90 -73.7100
91 -73.5078 92 -73.5598 93 -73.2071 94 -73.2542 95 -73.4820
96 -73.2246 97 -73.4350 98 -73.5906 99 -73.4239 100 -73.6252
101 -73.4349 102 -73.3628 103 -73.4540 104 -73.4938 105 -73.8922
106 -73.6307 107 -73.7494 108 -73.5121 109 -73.3776 110 -73.3622
111 -73.5590 112 -73.7700 113 -73.7248 114 -73.7525 115 -73.4706
116 -73.6214 117 -73.6342 118 -73.6241 119 -73.4716 120 -73.5564
121 -73.5657 122 -73.5682 123 -73.7185 124 -73.7958 125 -73.5870
126 -73.4955 127 -73.4813 128 -73.3318 129 -73.4855 130 -73.7974
131 -73.6972 132 -73.2644 133 -73.4043 134 -73.3983 135 -73.4585
136 -73.5660 137 -73.3910 138 -73.5482 139 -73.5728 140 -73.5703
141 -73.4368 142 -73.5284 143 -73.4855 144 -73.5816 145 -73.4794
146 -73.5118 147 -73.5593 148 -73.7428 149 -73.6368 150 -73.4694
151 -73.7397 152 -73.5616 153 -73.5179 154 -73.5967 155 -73.5006
156 -73.8759 157 -73.4517 158 -73.6645 159 -73.8883 160 -73.4390
161 -73.3903 162 -73.6216 163 -73.4395 164 -73.5287 165 -73.3549
166 -73.4968 167 -73.3498 168 -73.3656 169 -73.5999 170 -73.6748
171 -73.4933 172 -73.3699 173 -73.4307 174 -73.3043 175 -73.4459
176 -73.7086 177 -73.4995 178 -73.4334 179 -73.4824 180 -73.4890
181 -73.6145 182 -73.4812 183 -73.4579 184 -73.3325 185 -73.4792
186 -73.5500 187 -73.4893 188 -73.5215 189 -73.4853 190 -73.5326
191 -73.5668 192 -73.5428 193 -73.4829 194 -73.5834 195 -73.3411
196 -73.3469 197 -73.5163 198 -73.6237 199 -73.5220 200 -73.6364
201 -73.5850 202 -73.5449 203 -73.6196 204 -73.5696 205 -73.5994
206 -73.7631 207 -73.3909 208 -50.8975 209 -50.9727 210 -50.8682
211 -50.8272 212 -50.7883 213 -50.9170 214 -50.7425 215 -51.0185
216 -50.6334 217 -35.1212 218 -35.1920 219 -35.0904 220 -35.5296
221 -35.3255 222 -35.2878 223 -35.1964 224 -35.1038 225 -35.2551
226 -35.0615 227 -35.1201 228 -35.0348 229 -34.9790 230 -34.8887
231 -34.9936 232 -34.9467 233 -35.1142 234 -34.6452
E-fermi : 0.4022 XC(G=0): -8.4652 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1558 2.00000
2 -19.0192 2.00000
3 -18.9785 2.00000
4 -18.9370 2.00000
5 -18.9167 2.00000
6 -18.8828 2.00000
7 -18.8785 2.00000
8 -18.8411 2.00000
9 -18.7997 2.00000
10 -18.7798 2.00000
11 -18.7794 2.00000
12 -18.7521 2.00000
13 -18.7378 2.00000
14 -18.7150 2.00000
15 -18.7135 2.00000
16 -18.6724 2.00000
17 -18.6426 2.00000
18 -18.6262 2.00000
19 -18.6192 2.00000
20 -18.6138 2.00000
21 -18.5645 2.00000
22 -18.5520 2.00000
23 -18.5343 2.00000
24 -18.5138 2.00000
25 -18.4960 2.00000
26 -18.4745 2.00000
27 -18.4445 2.00000
28 -18.4020 2.00000
29 -18.3610 2.00000
30 -18.3367 2.00000
31 -18.3269 2.00000
32 -18.2914 2.00000
33 -18.2847 2.00000
34 -18.2332 2.00000
35 -18.2303 2.00000
36 -18.1908 2.00000
37 -18.1528 2.00000
38 -18.1369 2.00000
39 -18.1211 2.00000
40 -18.0507 2.00000
41 -18.0471 2.00000
42 -18.0295 2.00000
43 -17.9696 2.00000
44 -17.9507 2.00000
45 -17.9216 2.00000
46 -17.9061 2.00000
47 -17.8922 2.00000
48 -17.8396 2.00000
49 -17.8221 2.00000
50 -17.8144 2.00000
51 -17.7967 2.00000
52 -17.7507 2.00000
53 -17.7365 2.00000
54 -17.7309 2.00000
55 -17.7174 2.00000
56 -17.6990 2.00000
57 -17.6846 2.00000
58 -17.6716 2.00000
59 -17.6658 2.00000
60 -17.6198 2.00000
61 -17.6162 2.00000
62 -17.5920 2.00000
63 -17.5850 2.00000
64 -17.5552 2.00000
65 -17.5324 2.00000
66 -17.5166 2.00000
67 -17.5025 2.00000
68 -17.4447 2.00000
69 -17.4386 2.00000
70 -17.4155 2.00000
71 -17.3910 2.00000
72 -17.3820 2.00000
73 -17.3600 2.00000
74 -17.3490 2.00000
75 -17.3344 2.00000
76 -17.3255 2.00000
77 -17.3097 2.00000
78 -17.3023 2.00000
79 -17.2952 2.00000
80 -17.2646 2.00000
81 -17.2627 2.00000
82 -17.2612 2.00000
83 -17.2547 2.00000
84 -17.2511 2.00000
85 -17.2452 2.00000
86 -17.2410 2.00000
87 -17.2385 2.00000
88 -17.2312 2.00000
89 -17.2201 2.00000
90 -17.2164 2.00000
91 -17.2132 2.00000
92 -17.2012 2.00000
93 -17.1976 2.00000
94 -17.1939 2.00000
95 -17.1864 2.00000
96 -17.1781 2.00000
97 -17.1717 2.00000
98 -17.1677 2.00000
99 -17.1646 2.00000
100 -17.1566 2.00000
101 -17.1550 2.00000
102 -17.1517 2.00000
103 -17.1374 2.00000
104 -17.1344 2.00000
105 -17.1294 2.00000
106 -17.1260 2.00000
107 -17.1204 2.00000
108 -17.1153 2.00000
109 -17.1128 2.00000
110 -17.1052 2.00000
111 -17.1015 2.00000
112 -17.0924 2.00000
113 -17.0913 2.00000
114 -17.0836 2.00000
115 -17.0756 2.00000
116 -17.0695 2.00000
117 -17.0687 2.00000
118 -17.0620 2.00000
119 -17.0502 2.00000
120 -17.0405 2.00000
121 -17.0366 2.00000
122 -17.0326 2.00000
123 -17.0221 2.00000
124 -17.0113 2.00000
125 -17.0085 2.00000
126 -17.0035 2.00000
127 -16.9979 2.00000
128 -16.9903 2.00000
129 -16.9870 2.00000
130 -16.9716 2.00000
131 -16.9568 2.00000
132 -16.9409 2.00000
133 -16.9188 2.00000
134 -16.8992 2.00000
135 -16.8685 2.00000
136 -10.4879 2.00000
137 -10.4395 2.00000
138 -10.3946 2.00000
139 -10.3712 2.00000
140 -10.3399 2.00000
141 -10.3246 2.00000
142 -10.2984 2.00000
143 -10.2786 2.00000
144 -10.2243 2.00000
145 -9.0968 2.00000
146 -8.6707 2.00000
147 -8.6512 2.00000
148 -8.5786 2.00000
149 -8.5591 2.00000
150 -8.4654 2.00000
151 -8.4402 2.00000
152 -8.3399 2.00000
153 -8.2860 2.00000
154 -8.2499 2.00000
155 -8.2456 2.00000
156 -8.2022 2.00000
157 -8.1975 2.00000
158 -8.1251 2.00000
159 -8.1007 2.00000
160 -8.0864 2.00000
161 -8.0400 2.00000
162 -8.0244 2.00000
163 -7.9812 2.00000
164 -7.8610 2.00000
165 -7.8442 2.00000
166 -7.8117 2.00000
167 -7.7701 2.00000
168 -7.7493 2.00000
169 -7.7240 2.00000
170 -7.6838 2.00000
171 -7.6314 2.00000
172 -7.5900 2.00000
173 -7.5293 2.00000
174 -7.4820 2.00000
175 -7.4169 2.00000
176 -7.1966 2.00000
177 -7.1590 2.00000
178 -7.1513 2.00000
179 -7.1359 2.00000
180 -7.0725 2.00000
181 -7.0261 2.00000
182 -7.0235 2.00000
183 -6.9963 2.00000
184 -6.9066 2.00000
185 -6.8618 2.00000
186 -6.5983 2.00000
187 -6.5658 2.00000
188 -6.5342 2.00000
189 -6.4756 2.00000
190 -6.4529 2.00000
191 -6.4299 2.00000
192 -6.4054 2.00000
193 -6.3727 2.00000
194 -6.3551 2.00000
195 -6.3229 2.00000
196 -6.3194 2.00000
197 -6.2365 2.00000
198 -6.1982 2.00000
199 -6.1804 2.00000
200 -6.1491 2.00000
201 -6.1066 2.00000
202 -6.0603 2.00000
203 -6.0218 2.00000
204 -6.0110 2.00000
205 -5.9540 2.00000
206 -5.9415 2.00000
207 -5.9070 2.00000
208 -5.8607 2.00000
209 -5.8426 2.00000
210 -5.8132 2.00000
211 -5.7279 2.00000
212 -5.7219 2.00000
213 -5.6352 2.00000
214 -5.6154 2.00000
215 -5.5800 2.00000
216 -5.5741 2.00000
217 -5.4265 2.00000
218 -5.3885 2.00000
219 -5.3789 2.00000
220 -5.3413 2.00000
221 -5.3282 2.00000
222 -5.2996 2.00000
223 -5.2890 2.00000
224 -5.2857 2.00000
225 -5.2715 2.00000
226 -5.2636 2.00000
227 -5.2306 2.00000
228 -5.2243 2.00000
229 -5.2115 2.00000
230 -5.1982 2.00000
231 -5.1703 2.00000
232 -5.1623 2.00000
233 -5.1570 2.00000
234 -5.1479 2.00000
235 -5.1353 2.00000
236 -5.1291 2.00000
237 -5.1207 2.00000
238 -5.1115 2.00000
239 -5.0986 2.00000
240 -5.0847 2.00000
241 -5.0808 2.00000
242 -5.0751 2.00000
243 -5.0656 2.00000
244 -5.0638 2.00000
245 -5.0491 2.00000
246 -5.0391 2.00000
247 -5.0258 2.00000
248 -5.0234 2.00000
249 -5.0101 2.00000
250 -5.0039 2.00000
251 -4.9984 2.00000
252 -4.9931 2.00000
253 -4.9836 2.00000
254 -4.9690 2.00000
255 -4.9569 2.00000
256 -4.9512 2.00000
257 -4.9454 2.00000
258 -4.9329 2.00000
259 -4.9261 2.00000
260 -4.9159 2.00000
261 -4.9013 2.00000
262 -4.8969 2.00000
263 -4.8897 2.00000
264 -4.8807 2.00000
265 -4.8620 2.00000
266 -4.8548 2.00000
267 -4.8483 2.00000
268 -4.8357 2.00000
269 -4.8271 2.00000
270 -4.8220 2.00000
271 -4.7966 2.00000
272 -4.7864 2.00000
273 -4.7623 2.00000
274 -4.7409 2.00000
275 -4.7325 2.00000
276 -4.7231 2.00000
277 -4.6963 2.00000
278 -4.6600 2.00000
279 -4.6285 2.00000
280 -3.7126 2.00000
281 -3.6408 2.00000
282 -3.6201 2.00000
283 -3.6091 2.00000
284 -3.5770 2.00000
285 -3.5476 2.00000
286 -3.5293 2.00000
287 -3.4927 2.00000
288 -3.4550 2.00000
289 -3.4093 2.00000
290 -3.3461 2.00000
291 -3.3298 2.00000
292 -3.3174 2.00000
293 -3.2693 2.00000
294 -3.2595 2.00000
295 -3.2368 2.00000
296 -3.1785 2.00000
297 -3.1382 2.00000
298 -3.0499 2.00000
299 -3.0262 2.00000
300 -3.0042 2.00000
301 -2.9944 2.00000
302 -2.9831 2.00000
303 -2.9462 2.00000
304 -2.9376 2.00000
305 -2.9234 2.00000
306 -2.9170 2.00000
307 -2.8892 2.00000
308 -2.8778 2.00000
309 -2.8701 2.00000
310 -2.8577 2.00000
311 -2.8535 2.00000
312 -2.8387 2.00000
313 -2.8365 2.00000
314 -2.8188 2.00000
315 -2.7965 2.00000
316 -2.7851 2.00000
317 -2.7835 2.00000
318 -2.7666 2.00000
319 -2.7635 2.00000
320 -2.7380 2.00000
321 -2.7283 2.00000
322 -2.7092 2.00000
323 -2.6958 2.00000
324 -2.6917 2.00000
325 -2.6718 2.00000
326 -2.6612 2.00000
327 -2.6401 2.00000
328 -2.6357 2.00000
329 -2.6174 2.00000
330 -2.6136 2.00000
331 -2.5906 2.00000
332 -2.5752 2.00000
333 -2.5541 2.00000
334 -2.5530 2.00000
335 -2.5495 2.00000
336 -2.5286 2.00000
337 -2.5195 2.00000
338 -2.5074 2.00000
339 -2.4951 2.00000
340 -2.4827 2.00000
341 -2.4694 2.00000
342 -2.4557 2.00000
343 -2.4433 2.00000
344 -2.4292 2.00000
345 -2.4246 2.00000
346 -2.4193 2.00000
347 -2.4084 2.00000
348 -2.3983 2.00000
349 -2.3894 2.00000
350 -2.3752 2.00000
351 -2.3660 2.00000
352 -2.3570 2.00000
353 -2.3448 2.00000
354 -2.3350 2.00000
355 -2.3266 2.00000
356 -2.3030 2.00000
357 -2.2939 2.00000
358 -2.2850 2.00000
359 -2.2794 2.00000
360 -2.2709 2.00000
361 -2.2466 2.00000
362 -2.2281 2.00000
363 -2.2191 2.00000
364 -2.2099 2.00000
365 -2.1932 2.00000
366 -2.1811 2.00000
367 -2.1472 2.00000
368 -2.1411 2.00000
369 -2.1258 2.00000
370 -2.1168 2.00000
371 -2.1110 2.00000
372 -2.0935 2.00000
373 -2.0870 2.00000
374 -2.0673 2.00000
375 -2.0469 2.00000
376 -2.0441 2.00000
377 -2.0316 2.00000
378 -2.0089 2.00000
379 -1.9962 2.00000
380 -1.9914 2.00000
381 -1.9837 2.00000
382 -1.9797 2.00000
383 -1.9594 2.00000
384 -1.9542 2.00000
385 -1.9472 2.00000
386 -1.9380 2.00000
387 -1.9239 2.00000
388 -1.9216 2.00000
389 -1.9150 2.00000
390 -1.9052 2.00000
391 -1.8905 2.00000
392 -1.8852 2.00000
393 -1.8746 2.00000
394 -1.8635 2.00000
395 -1.8537 2.00000
396 -1.8402 2.00000
397 -1.8384 2.00000
398 -1.8147 2.00000
399 -1.8121 2.00000
400 -1.8079 2.00000
401 -1.8047 2.00000
402 -1.7921 2.00000
403 -1.7818 2.00000
404 -1.7742 2.00000
405 -1.7649 2.00000
406 -1.7579 2.00000
407 -1.7506 2.00000
408 -1.7398 2.00000
409 -1.7339 2.00000
410 -1.7163 2.00000
411 -1.7055 2.00000
412 -1.6991 2.00000
413 -1.6866 2.00000
414 -1.6839 2.00000
415 -1.6739 2.00000
416 -1.6615 2.00000
417 -1.6568 2.00000
418 -1.6401 2.00000
419 -1.6313 2.00000
420 -1.6192 2.00000
421 -1.6169 2.00000
422 -1.6075 2.00000
423 -1.6016 2.00000
424 -1.5865 2.00000
425 -1.5835 2.00000
426 -1.5794 2.00000
427 -1.5586 2.00000
428 -1.5498 2.00000
429 -1.5340 2.00000
430 -1.5222 2.00000
431 -1.5158 2.00000
432 -1.5063 2.00000
433 -1.5028 2.00000
434 -1.4945 2.00000
435 -1.4853 2.00000
436 -1.4788 2.00000
437 -1.4648 2.00000
438 -1.4467 2.00000
439 -1.4439 2.00000
440 -1.4199 2.00000
441 -1.4070 2.00000
442 -1.3943 2.00000
443 -1.3796 2.00000
444 -1.3770 2.00000
445 -1.3697 2.00000
446 -1.3539 2.00000
447 -1.3401 2.00000
448 -1.3320 2.00000
449 -1.3282 2.00000
450 -1.3139 2.00000
451 -1.3062 2.00000
452 -1.2940 2.00000
453 -1.2874 2.00000
454 -1.2766 2.00000
455 -1.2643 2.00000
456 -1.2577 2.00000
457 -1.2512 2.00000
458 -1.2472 2.00000
459 -1.2325 2.00000
460 -1.2163 2.00000
461 -1.2092 2.00000
462 -1.1955 2.00000
463 -1.1870 2.00000
464 -1.1765 2.00000
465 -1.1692 2.00000
466 -1.1608 2.00000
467 -1.1486 2.00000
468 -1.1425 2.00000
469 -1.1215 2.00000
470 -1.1102 2.00000
471 -1.1050 2.00000
472 -1.0798 2.00000
473 -1.0741 2.00000
474 -1.0600 2.00000
475 -1.0523 2.00000
476 -1.0354 2.00000
477 -1.0346 2.00000
478 -1.0159 2.00000
479 -1.0101 2.00000
480 -0.9970 2.00000
481 -0.9827 2.00000
482 -0.9704 2.00000
483 -0.9639 2.00000
484 -0.9534 2.00000
485 -0.9361 2.00000
486 -0.9184 2.00000
487 -0.8985 2.00000
488 -0.8940 2.00000
489 -0.8871 2.00000
490 -0.8784 2.00000
491 -0.8719 2.00000
492 -0.8614 2.00000
493 -0.8489 2.00000
494 -0.8434 2.00000
495 -0.8326 2.00000
496 -0.8243 2.00000
497 -0.8119 2.00000
498 -0.8072 2.00000
499 -0.7997 2.00000
500 -0.7880 2.00000
501 -0.7853 2.00000
502 -0.7744 2.00000
503 -0.7598 2.00000
504 -0.7504 2.00000
505 -0.7400 2.00000
506 -0.7266 2.00000
507 -0.7202 2.00000
508 -0.7091 2.00000
509 -0.7067 2.00000
510 -0.7000 2.00000
511 -0.6790 2.00000
512 -0.6717 2.00000
513 -0.6675 2.00000
514 -0.6567 2.00000
515 -0.6559 2.00000
516 -0.6359 2.00000
517 -0.6270 2.00000
518 -0.6245 2.00000
519 -0.6036 2.00000
520 -0.6030 2.00000
521 -0.5937 2.00000
522 -0.5862 2.00000
523 -0.5673 2.00000
524 -0.5633 2.00000
525 -0.5570 2.00000
526 -0.5420 2.00000
527 -0.5329 2.00000
528 -0.5279 2.00000
529 -0.5099 2.00000
530 -0.4946 2.00000
531 -0.4803 2.00000
532 -0.4563 2.00000
533 -0.4454 2.00000
534 -0.4367 2.00000
535 -0.4352 2.00000
536 -0.4192 2.00000
537 -0.4059 2.00000
538 -0.4007 2.00000
539 -0.3897 2.00000
540 -0.3884 2.00000
541 -0.3736 2.00000
542 -0.3546 2.00000
543 -0.3473 2.00000
544 -0.3312 2.00000
545 -0.3250 2.00000
546 -0.3130 2.00001
547 -0.3041 2.00001
548 -0.2972 2.00001
549 -0.2822 2.00001
550 -0.2677 2.00002
551 -0.2608 2.00003
552 -0.2382 2.00006
553 -0.2343 2.00006
554 -0.2241 2.00009
555 -0.2164 2.00011
556 -0.1796 2.00031
557 -0.1747 2.00035
558 -0.1636 2.00047
559 -0.1466 2.00073
560 -0.1316 2.00105
561 -0.1114 2.00170
562 -0.1070 2.00188
563 -0.0917 2.00265
564 -0.0746 2.00383
565 -0.0632 2.00484
566 -0.0432 2.00718
567 0.0526 2.03301
568 0.1114 2.05927
569 0.1506 2.07059
570 0.1746 2.06833
571 0.1822 2.06528
572 0.2176 2.03046
573 0.2270 2.01405
574 0.2456 1.97112
575 0.2565 1.93907
576 0.3052 1.72342
577 5.5637 -0.00000
578 6.5112 0.00000
579 6.5927 0.00000
580 6.6339 0.00000
581 6.6581 0.00000
582 6.7075 0.00000
583 6.7665 0.00000
584 7.1521 0.00000
585 7.1967 0.00000
586 7.2824 0.00000
587 7.2908 0.00000
588 7.3240 0.00000
589 7.3326 0.00000
590 7.3642 0.00000
591 7.4156 0.00000
592 7.4238 0.00000
593 7.4479 0.00000
594 7.4953 0.00000
595 7.5467 0.00000
596 7.7805 0.00000
597 7.8480 0.00000
598 7.8517 0.00000
599 7.9160 0.00000
600 7.9392 0.00000
601 7.9532 0.00000
602 7.9782 0.00000
603 7.9810 0.00000
604 8.0151 0.00000
605 8.0556 0.00000
606 8.0804 0.00000
607 8.1192 0.00000
608 8.1351 0.00000
609 8.1871 0.00000
610 8.2032 0.00000
611 8.2280 0.00000
612 8.2437 0.00000
613 8.2669 0.00000
614 8.2961 0.00000
615 8.3207 0.00000
616 8.3400 0.00000
617 8.3744 0.00000
618 8.4009 0.00000
619 8.4101 0.00000
620 8.4348 0.00000
621 8.4698 0.00000
622 8.5064 0.00000
623 8.5227 0.00000
624 8.5535 0.00000
625 8.5593 0.00000
626 8.5707 0.00000
627 8.6007 0.00000
628 8.6209 0.00000
629 8.6322 0.00000
630 8.6644 0.00000
631 8.6720 0.00000
632 8.6964 0.00000
633 8.7114 0.00000
634 8.7391 0.00000
635 8.7639 0.00000
636 8.7850 0.00000
637 8.8065 0.00000
638 8.8380 0.00000
639 8.8546 0.00000
640 8.8650 0.00000
641 8.8814 0.00000
642 8.9107 0.00000
643 8.9222 0.00000
644 8.9467 0.00000
645 8.9623 0.00000
646 8.9767 0.00000
647 8.9915 0.00000
648 9.0052 0.00000
649 9.0371 0.00000
650 9.0528 0.00000
651 9.0596 0.00000
652 9.1113 0.00000
653 9.1182 0.00000
654 9.1267 0.00000
655 9.1339 0.00000
656 9.1437 0.00000
657 9.1464 0.00000
658 9.1833 0.00000
659 9.2004 0.00000
660 9.2092 0.00000
661 9.2234 0.00000
662 9.2403 0.00000
663 9.2577 0.00000
664 9.2659 0.00000
665 9.2849 0.00000
666 9.3007 0.00000
667 9.3314 0.00000
668 9.3533 0.00000
669 9.3630 0.00000
670 9.3683 0.00000
671 9.3837 0.00000
672 9.4154 0.00000
673 9.4222 0.00000
674 9.4307 0.00000
675 9.4467 0.00000
676 9.4599 0.00000
677 9.4751 0.00000
678 9.4960 0.00000
679 9.5018 0.00000
680 9.5259 0.00000
681 9.5366 0.00000
682 9.5526 0.00000
683 9.5666 0.00000
684 9.5790 0.00000
685 9.5891 0.00000
686 9.6068 0.00000
687 9.6132 0.00000
688 9.6439 0.00000
689 9.6586 0.00000
690 9.6652 0.00000
691 9.6695 0.00000
692 9.6776 0.00000
693 9.7037 0.00000
694 9.7145 0.00000
695 9.7342 0.00000
696 9.7548 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.914 26.393 0.001 -0.002 0.000 0.001 -0.004 0.001
26.393 36.832 0.001 -0.003 0.001 0.002 -0.005 0.001
0.001 0.001 4.235 -0.000 0.000 7.897 -0.001 0.001
-0.002 -0.003 -0.000 4.236 0.000 -0.001 7.897 0.000
0.000 0.001 0.000 0.000 4.234 0.001 0.000 7.895
0.001 0.002 7.897 -0.001 0.001 14.734 -0.001 0.001
-0.004 -0.005 -0.001 7.897 0.000 -0.001 14.735 0.000
0.001 0.001 0.001 0.000 7.895 0.001 0.000 14.732
total augmentation occupancy for first ion, spin component: 1
12.514 -6.574 0.119 0.151 -0.024 -0.044 -0.061 0.010
-6.574 3.590 -0.084 -0.080 0.004 0.028 0.033 -0.004
0.119 -0.084 5.759 -0.012 -0.196 -1.880 0.006 0.075
0.151 -0.080 -0.012 6.182 -0.059 0.006 -2.052 0.018
-0.024 0.004 -0.196 -0.059 5.441 0.075 0.017 -1.762
-0.044 0.028 -1.880 0.006 0.075 0.634 -0.002 -0.028
-0.061 0.033 0.006 -2.052 0.017 -0.002 0.701 -0.006
0.010 -0.004 0.075 0.018 -1.762 -0.028 -0.006 0.589
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13943.92562-13573.27533-11382.58621 175.87688 384.53803 207.30354
Hartree 9274.05646 9392.22509 9885.57528 70.59458 194.45206 88.86988
E(xc) -5295.59936 -5295.26541 -5292.20042 0.38328 0.30406 0.10617
Local -12149.49307-12593.86867-15083.52474 -235.32855 -556.78677 -280.19073
n-local -1156.25794 -1155.32479 -1076.21451 3.37359 3.82603 3.20672
augment 585.98687 584.57015 566.18366 -0.74690 -1.63562 -1.14442
Kinetic 21184.31811 21144.88002 20801.87805 -22.07039 -36.32064 -23.93968
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -72.2685559 -67.4129344 -152.2428856 -7.9175263 -11.6228596 -5.7885266
in kB -36.2507585 -33.8151216 -76.3668239 -3.9715244 -5.8301632 -2.9035931
external PRESSURE = -48.8109013 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.475E+00 -.194E+02 0.133E+02 0.666E-01 0.191E+02 -.123E+02 0.666E+00 0.341E+00 -.108E+01 -.166E-03 0.847E-03 0.904E-03
0.689E+01 -.268E+01 -.289E+01 -.720E+01 0.522E+01 0.378E+01 0.174E+00 -.263E+01 -.750E+00 -.260E-02 0.221E-02 -.477E-03
0.198E+02 -.135E+02 0.120E+02 -.181E+02 0.120E+02 -.108E+02 -.188E+01 0.176E+01 -.130E+01 0.216E-02 0.101E-02 -.604E-03
0.609E+01 0.299E+01 -.390E+01 -.734E+01 -.223E+01 0.479E+01 0.111E+01 -.730E+00 -.893E+00 0.492E-03 0.280E-02 0.146E-02
0.379E+02 -.257E+02 0.407E+02 -.402E+02 0.223E+02 -.436E+02 0.250E+01 0.366E+01 0.245E+01 0.169E-02 0.317E-02 -.131E-02
0.642E+01 -.400E+02 0.394E+02 -.949E+01 0.444E+02 -.431E+02 0.292E+01 -.434E+01 0.345E+01 0.189E-02 -.122E-02 0.306E-02
0.179E+02 0.183E+02 0.210E+02 -.157E+02 -.171E+02 -.185E+02 -.219E+01 -.896E+00 -.299E+01 0.272E-02 0.275E-02 -.410E-02
-.112E+02 0.591E+02 -.241E+02 0.836E+01 -.618E+02 0.253E+02 0.278E+01 0.273E+01 -.117E+01 0.371E-02 0.781E-02 -.155E-02
-.133E+02 0.126E+02 -.709E+01 0.107E+02 -.123E+02 0.559E+01 0.244E+01 -.388E+00 0.194E+01 0.573E-02 0.278E-02 -.121E-02
0.536E+02 0.624E+01 -.455E+02 -.549E+02 -.474E+01 0.489E+02 0.151E+01 -.137E+01 -.324E+01 0.266E-02 0.123E-02 0.163E-02
0.176E+02 -.131E+01 0.875E+01 -.164E+02 0.151E+01 -.784E+01 -.779E+00 0.632E-01 -.154E+01 0.989E-02 -.838E-03 -.409E-02
0.248E+01 -.569E+01 -.747E+01 -.372E+01 0.445E+01 0.638E+01 0.134E+01 0.135E+01 0.121E+01 0.414E-02 0.482E-03 -.357E-02
-.727E+02 0.185E+02 0.256E+02 0.739E+02 -.171E+02 -.269E+02 -.128E+01 -.139E+01 0.130E+01 0.416E-02 -.414E-03 0.241E-02
0.114E+02 0.217E+02 -.804E+01 -.106E+02 -.218E+02 0.698E+01 -.551E+00 0.299E+00 0.932E+00 -.131E-03 0.602E-02 -.144E-02
-.204E+01 0.988E+00 -.603E+01 0.229E+01 -.107E+01 0.436E+01 -.893E-02 0.199E+00 0.205E+01 0.781E-02 -.353E-02 0.358E-02
0.123E+02 -.827E+01 -.327E+01 -.122E+02 0.641E+01 0.307E+01 -.330E+00 0.234E+01 0.596E+00 0.141E-02 -.452E-03 0.211E-02
-.432E+02 0.698E+01 0.216E+02 0.476E+02 -.594E+01 -.228E+02 -.396E+01 -.137E+01 0.146E+01 0.577E-02 -.252E-02 0.639E-03
0.291E+02 0.110E+02 -.358E+02 -.325E+02 -.733E+01 0.393E+02 0.347E+01 -.357E+01 -.345E+01 0.784E-04 -.414E-02 -.102E-02
-.457E+01 0.565E+01 -.555E+01 0.326E+01 -.465E+01 0.514E+01 0.120E+01 -.110E+01 0.702E-01 0.377E-02 -.648E-03 -.251E-02
0.296E+02 -.779E+01 -.117E+02 -.270E+02 0.596E+01 0.956E+01 -.284E+01 0.152E+01 0.181E+01 -.403E-04 -.147E-02 -.469E-03
-.488E+02 0.115E+02 0.284E+02 0.532E+02 -.970E+01 -.289E+02 -.429E+01 -.236E+01 0.463E+00 0.548E-02 -.241E-02 0.285E-02
0.408E+02 0.117E+02 -.399E+02 -.431E+02 -.813E+01 0.425E+02 0.230E+01 -.359E+01 -.265E+01 0.662E-03 -.662E-02 0.162E-02
-.102E+01 -.910E+01 -.114E+02 0.520E-01 0.996E+01 0.987E+01 0.567E+00 -.735E+00 0.172E+01 0.370E-02 -.542E-03 -.958E-03
0.156E+02 -.174E+02 -.937E+01 -.138E+02 0.149E+02 0.788E+01 -.185E+01 0.209E+01 0.116E+01 -.917E-03 -.575E-02 0.450E-02
0.404E+01 -.244E+02 0.197E+02 -.304E+01 0.237E+02 -.181E+02 -.937E+00 0.815E+00 -.183E+01 -.756E-03 0.132E-03 -.185E-02
-.188E+02 -.909E+00 0.312E+01 0.173E+02 0.165E+01 -.228E+01 0.156E+01 -.827E+00 -.709E+00 -.139E-02 0.646E-02 -.214E-02
0.695E+01 -.102E+02 0.138E+02 -.634E+01 0.855E+01 -.135E+02 -.364E+00 0.161E+01 -.424E+00 -.117E-02 0.350E-02 -.713E-03
0.166E+01 0.946E+01 0.122E+02 -.101E+01 -.815E+01 -.108E+02 -.879E+00 -.107E+01 -.142E+01 -.110E-02 0.493E-02 0.181E-02
0.910E+01 -.174E+02 0.116E+01 -.759E+01 0.168E+02 -.509E-01 -.150E+01 0.905E+00 -.133E+01 -.418E-02 0.740E-02 -.165E-02
-.363E+01 -.440E+02 0.477E+02 0.488E+00 0.467E+02 -.510E+02 0.289E+01 -.286E+01 0.303E+01 -.198E-02 -.364E-03 0.190E-03
0.221E+02 0.752E+01 0.254E+01 -.203E+02 -.763E+01 -.117E+01 -.207E+01 0.280E+00 -.160E+01 -.962E-03 0.612E-02 -.440E-03
-.412E+01 0.675E+02 -.270E+02 0.241E+01 -.703E+02 0.279E+02 0.131E+01 0.260E+01 -.933E+00 -.508E-02 0.165E-02 -.165E-02
-.949E+01 0.147E+02 -.854E+01 0.880E+01 -.136E+02 0.708E+01 0.619E+00 -.130E+01 0.139E+01 -.670E-02 0.365E-02 0.967E-03
0.141E+02 0.690E+01 -.571E+01 -.118E+02 -.688E+01 0.409E+01 -.214E+01 0.183E+00 0.153E+01 -.459E-02 0.128E-02 0.495E-03
-.218E+02 0.573E+01 -.329E+02 0.250E+02 -.792E+01 0.372E+02 -.324E+01 0.217E+01 -.458E+01 -.456E-02 -.360E-02 0.268E-04
0.539E+02 -.129E+02 0.242E+02 -.571E+02 0.103E+02 -.258E+02 0.295E+01 0.253E+01 0.196E+01 -.970E-02 -.836E-02 0.166E-02
-.340E+01 0.134E+02 -.768E+01 0.253E+01 -.133E+02 0.638E+01 0.106E+01 -.701E-01 0.131E+01 -.873E-03 -.726E-04 0.490E-03
-.111E+02 0.143E+02 -.901E+01 0.106E+02 -.148E+02 0.909E+01 0.594E+00 0.582E+00 -.160E+00 -.694E-02 0.891E-03 -.195E-02
0.709E+01 0.244E+01 0.139E+00 -.666E+01 -.210E+01 -.209E+00 -.299E+00 -.481E+00 0.264E+00 -.480E-02 -.623E-02 0.206E-02
0.336E+01 0.950E+01 -.411E+01 -.244E+01 -.916E+01 0.386E+01 -.132E+01 0.655E-01 0.322E+00 -.802E-02 -.473E-03 0.654E-03
0.605E+01 -.596E+01 -.330E+01 -.468E+01 0.425E+01 0.308E+01 -.140E+01 0.142E+01 0.147E+00 -.447E-02 -.407E-02 -.257E-02
-.460E+01 0.540E+01 0.109E+02 0.392E+01 -.573E+01 -.103E+02 0.337E+00 0.100E+00 -.835E+00 -.688E-02 -.521E-02 -.376E-03
-.802E+01 0.115E+02 -.116E+01 0.660E+01 -.935E+01 0.137E+01 0.123E+01 -.206E+01 -.513E+00 -.213E-02 -.227E-02 -.297E-02
0.176E+02 -.387E+01 -.164E+02 -.150E+02 0.325E+01 0.144E+02 -.258E+01 0.608E+00 0.207E+01 -.507E-02 0.665E-03 -.277E-02
0.133E+02 0.127E+01 0.154E+01 -.117E+02 -.141E+01 -.181E+01 -.156E+01 -.527E+00 0.181E+00 -.548E-02 -.741E-02 -.107E-02
-.177E+02 0.506E+01 0.130E+01 0.176E+02 -.550E+01 -.520E+00 -.142E+00 0.604E+00 -.832E+00 -.686E-02 -.148E-03 0.566E-03
-.849E+01 -.588E+01 -.490E+01 0.730E+01 0.693E+01 0.449E+01 0.746E+00 -.111E+01 0.459E+00 -.196E-02 -.126E-02 0.197E-02
-.914E+00 -.136E+02 -.239E+01 0.228E+01 0.128E+02 0.255E+01 -.973E+00 0.852E+00 0.295E+00 -.229E-02 -.765E-03 0.913E-02
-.349E+01 -.164E+02 0.144E+02 0.441E+01 0.164E+02 -.135E+02 -.571E+00 -.792E-01 -.109E+01 -.203E-02 0.684E-03 -.137E-02
-.668E+02 -.875E+01 -.216E+02 0.695E+02 0.724E+01 0.228E+02 -.286E+01 0.140E+01 -.106E+01 0.383E-02 0.315E-02 -.225E-02
0.310E+01 -.173E+02 0.908E+01 -.191E+01 0.156E+02 -.887E+01 -.120E+01 0.189E+01 -.205E+00 -.142E-02 -.163E-02 0.187E-02
-.215E+02 0.115E+02 0.343E+01 0.201E+02 -.107E+02 -.229E+01 0.111E+01 -.733E+00 -.146E+01 0.227E-02 -.226E-03 0.197E-03
-.101E+02 -.168E+02 -.355E+01 0.109E+02 0.158E+02 0.395E+01 -.393E+00 0.147E+01 -.458E+00 0.670E-03 0.547E-02 -.135E-02
-.951E+01 -.558E+02 0.480E+02 0.611E+01 0.579E+02 -.503E+02 0.321E+01 -.206E+01 0.236E+01 0.186E-02 0.113E-02 0.189E-02
0.386E+01 0.215E+02 0.535E+00 -.300E+01 -.209E+02 0.796E+00 -.675E+00 -.641E+00 -.138E+01 -.245E-02 0.266E-02 -.234E-02
-.161E+02 0.689E+02 -.201E+02 0.140E+02 -.718E+02 0.213E+02 0.198E+01 0.275E+01 -.104E+01 0.261E-02 0.157E-02 -.139E-02
-.125E+02 0.134E+02 -.511E+01 0.113E+02 -.121E+02 0.450E+01 0.130E+01 -.155E+01 0.786E+00 0.264E-03 -.356E-02 -.123E-03
-.757E+01 0.781E+01 -.456E+01 0.920E+01 -.894E+01 0.383E+01 -.125E+01 0.120E+01 0.780E+00 0.246E-02 -.380E-02 0.368E-02
0.128E+01 -.306E+01 0.104E+02 -.104E+01 0.291E+01 -.101E+02 -.145E+00 0.944E-01 -.462E+00 -.481E-02 -.147E-02 -.571E-03
-.146E+02 0.678E+01 0.119E+02 0.135E+02 -.706E+01 -.110E+02 0.124E+01 0.299E+00 -.921E+00 0.499E-02 -.329E-02 -.129E-02
-.257E+02 0.645E+01 -.131E+02 0.235E+02 -.689E+01 0.112E+02 0.231E+01 0.438E+00 0.185E+01 -.370E-02 -.462E-02 -.138E-02
-.315E+01 0.512E+01 -.894E+01 0.326E+01 -.683E+01 0.848E+01 0.288E+00 0.166E+01 0.439E+00 0.727E-02 0.114E-02 -.137E-02
-.213E+01 -.307E+01 -.878E+01 0.215E+01 0.312E+01 0.836E+01 0.106E-01 -.355E+00 0.572E+00 -.307E-02 -.532E-02 0.185E-02
0.295E+01 0.645E+01 -.109E+02 -.233E+01 -.596E+01 0.108E+02 -.571E+00 -.368E+00 0.113E+00 0.568E-02 -.101E-02 -.387E-03
-.543E+02 0.156E+02 0.240E+02 0.588E+02 -.134E+02 -.250E+02 -.458E+01 -.201E+01 0.604E+00 -.203E-02 0.586E-04 -.409E-02
-.237E+02 -.240E+01 0.751E+01 0.226E+02 0.158E+01 -.688E+01 0.113E+01 0.927E+00 -.577E+00 0.609E-02 0.114E-02 0.333E-03
-.182E+02 -.231E+01 -.478E+00 0.169E+02 0.209E+01 -.327E+00 0.993E+00 0.144E-01 0.663E+00 -.237E-03 0.375E-02 -.206E-02
0.556E+01 -.355E-01 0.636E+00 -.391E+01 0.957E+00 -.282E-01 -.149E+01 -.658E+00 -.897E+00 0.353E-02 0.453E-02 -.183E-02
0.657E-01 -.132E+01 -.306E+01 0.865E+00 0.216E+01 0.307E+01 -.836E+00 -.106E+01 0.630E-01 -.657E-03 -.298E-02 0.992E-03
0.148E+02 -.362E+00 -.347E+02 -.188E+02 0.237E+01 0.387E+02 0.385E+01 -.185E+01 -.383E+01 0.539E-02 -.210E-02 -.891E-03
-.701E+01 -.153E+02 -.129E+02 0.647E+01 0.153E+02 0.117E+02 0.311E+00 -.166E+00 0.114E+01 0.143E-02 0.225E-02 0.433E-02
0.175E+02 -.673E+01 -.488E+01 -.149E+02 0.649E+01 0.379E+01 -.265E+01 0.656E+00 0.135E+01 0.191E-02 0.257E-03 0.268E-02
0.126E+02 -.684E+02 -.705E+02 -.149E+02 0.819E+02 0.883E+02 0.243E+01 -.137E+02 -.181E+02 0.438E-03 0.305E-03 0.641E-03
0.229E+02 0.226E+02 0.502E+02 -.251E+02 -.346E+02 -.653E+02 0.231E+01 0.122E+02 0.151E+02 -.368E-02 0.106E-02 0.343E-03
-.259E+01 -.511E+02 0.886E+02 0.546E+01 0.622E+02 -.105E+03 -.292E+01 -.114E+02 0.159E+02 0.350E-02 0.367E-02 0.611E-05
0.349E+02 0.344E+02 -.108E+03 -.349E+02 -.458E+02 0.125E+03 0.155E-01 0.114E+02 -.173E+02 0.150E-02 0.496E-03 0.478E-03
0.566E+02 -.151E+01 0.827E+02 -.698E+02 0.246E+01 -.992E+02 0.134E+02 -.992E+00 0.167E+02 -.430E-02 0.380E-02 0.664E-03
0.577E+02 0.151E+02 -.872E+02 -.714E+02 -.200E+02 0.105E+03 0.142E+02 0.485E+01 -.176E+02 0.113E-02 0.849E-03 0.209E-02
-.218E+01 -.671E+02 -.650E+02 0.142E+02 0.757E+02 0.804E+02 -.124E+02 -.863E+01 -.153E+02 -.158E-02 0.628E-02 -.218E-02
-.173E+02 -.799E+02 -.532E+02 0.265E+02 0.912E+02 0.686E+02 -.900E+01 -.115E+02 -.152E+02 -.408E-03 0.250E-02 -.189E-02
0.215E+02 -.263E+02 0.775E+02 -.227E+02 0.345E+02 -.896E+02 0.102E+01 -.825E+01 0.121E+02 0.541E-02 0.897E-02 -.294E-02
-.141E+01 0.952E+02 -.766E+02 0.506E+01 -.108E+03 0.919E+02 -.381E+01 0.126E+02 -.153E+02 0.389E-02 0.738E-02 -.439E-02
0.525E+02 0.408E+02 0.474E+02 -.628E+02 -.460E+02 -.601E+02 0.102E+02 0.517E+01 0.127E+02 -.157E-02 0.916E-02 -.666E-04
0.370E+02 0.587E+01 -.799E+02 -.475E+02 -.166E+01 0.976E+02 0.110E+02 -.419E+01 -.175E+02 0.688E-02 0.591E-02 0.848E-03
-.364E+02 -.121E+02 -.410E+02 0.483E+02 0.782E+01 0.581E+02 -.123E+02 0.410E+01 -.171E+02 0.254E-02 0.894E-03 0.493E-02
-.190E+02 -.337E+02 0.938E+02 0.297E+02 0.333E+02 -.108E+03 -.109E+02 0.339E+00 0.141E+02 0.265E-02 -.100E-02 0.485E-02
-.923E+01 -.170E+02 -.502E+02 0.140E+02 0.271E+02 0.638E+02 -.497E+01 -.105E+02 -.138E+02 0.742E-02 0.727E-02 -.133E-02
0.106E+02 0.656E+02 0.525E+02 -.715E+01 -.795E+02 -.691E+02 -.321E+01 0.139E+02 0.167E+02 0.402E-02 -.176E-02 0.637E-03
0.283E+02 -.400E+02 0.696E+02 -.337E+02 0.520E+02 -.861E+02 0.552E+01 -.121E+02 0.168E+02 0.106E-01 0.508E-02 -.284E-02
0.348E+02 0.206E+02 -.810E+02 -.393E+02 -.315E+02 0.956E+02 0.467E+01 0.108E+02 -.148E+02 0.690E-03 -.395E-02 -.142E-02
0.392E+02 -.436E+02 0.745E+02 -.527E+02 0.543E+02 -.909E+02 0.135E+02 -.108E+02 0.164E+02 0.364E-02 0.318E-03 -.591E-02
0.570E+02 0.495E+02 -.832E+02 -.706E+02 -.623E+02 0.991E+02 0.136E+02 0.130E+02 -.157E+02 0.109E-01 -.380E-02 -.439E-02
-.909E+02 0.688E+02 0.668E+02 0.104E+03 -.814E+02 -.818E+02 -.134E+02 0.128E+02 0.147E+02 0.353E-02 -.489E-02 0.438E-02
-.338E+02 -.113E+02 -.293E+02 0.377E+02 0.218E+02 0.431E+02 -.384E+01 -.108E+02 -.139E+02 0.535E-02 0.405E-02 0.578E-03
0.418E+01 0.677E+02 0.695E+02 -.204E+01 -.820E+02 -.864E+02 -.195E+01 0.138E+02 0.174E+02 0.391E-02 -.192E-02 0.381E-02
0.279E+02 -.174E+02 0.849E+02 -.413E+02 0.257E+02 -.103E+03 0.134E+02 -.845E+01 0.182E+02 0.824E-02 -.305E-02 0.267E-02
0.519E+02 0.248E+02 -.891E+02 -.597E+02 -.363E+02 0.105E+03 0.786E+01 0.114E+02 -.165E+02 -.786E-03 -.851E-02 0.116E-02
0.548E+02 -.319E+02 0.722E+02 -.670E+02 0.415E+02 -.868E+02 0.126E+02 -.968E+01 0.145E+02 0.327E-03 -.264E-02 -.208E-03
0.438E+02 0.482E+02 -.620E+02 -.557E+02 -.606E+02 0.746E+02 0.118E+02 0.126E+02 -.128E+02 0.356E-02 -.245E-02 0.223E-02
-.292E+02 -.140E+02 -.649E+02 0.428E+02 0.237E+02 0.782E+02 -.137E+02 -.998E+01 -.134E+02 0.859E-02 0.126E-01 -.212E-02
-.366E+02 0.501E+02 0.687E+02 0.484E+02 -.580E+02 -.860E+02 -.125E+02 0.777E+01 0.171E+02 0.839E-02 0.397E-02 -.203E-02
-.248E+02 -.430E+02 -.493E+02 0.306E+02 0.551E+02 0.651E+02 -.582E+01 -.124E+02 -.159E+02 0.117E-01 -.274E-02 -.535E-02
-.105E+02 0.649E+02 0.578E+02 0.169E+02 -.776E+02 -.761E+02 -.635E+01 0.129E+02 0.183E+02 -.172E-02 -.345E-02 -.365E-02
0.290E+02 -.213E+02 0.655E+02 -.379E+02 0.302E+02 -.792E+02 0.887E+01 -.838E+01 0.141E+02 0.377E-02 0.348E-02 0.333E-02
0.408E+01 0.191E+02 -.644E+02 -.233E+01 -.292E+02 0.781E+02 -.177E+01 0.106E+02 -.137E+02 -.208E-02 -.318E-02 -.246E-02
0.707E+02 -.273E+02 0.778E+02 -.865E+02 0.346E+02 -.986E+02 0.161E+02 -.733E+01 0.211E+02 -.386E-02 -.357E-02 -.480E-03
0.509E+02 0.365E+02 -.766E+02 -.619E+02 -.461E+02 0.924E+02 0.115E+02 0.984E+01 -.157E+02 0.544E-02 -.528E-02 -.920E-03
-.813E+02 0.336E+02 0.702E+02 0.956E+02 -.428E+02 -.839E+02 -.144E+02 0.963E+01 0.140E+02 0.110E-01 -.469E-02 0.181E-02
-.548E+02 -.407E+02 -.392E+02 0.647E+02 0.505E+02 0.536E+02 -.975E+01 -.938E+01 -.148E+02 0.889E-02 -.246E-02 0.176E-02
-.202E+02 0.600E+02 0.778E+02 0.286E+02 -.756E+02 -.984E+02 -.839E+01 0.159E+02 0.206E+02 -.114E-02 -.991E-02 0.186E-02
0.407E+02 -.179E+02 0.556E+02 -.531E+02 0.243E+02 -.671E+02 0.124E+02 -.614E+01 0.117E+02 0.481E-02 0.571E-03 0.453E-02
-.342E+02 -.108E+02 -.511E+02 0.448E+02 -.271E-01 0.641E+02 -.107E+02 0.111E+02 -.128E+02 0.361E-02 -.873E-02 0.312E-02
0.496E+02 -.508E+02 0.651E+02 -.651E+02 0.596E+02 -.828E+02 0.162E+02 -.881E+01 0.179E+02 0.611E-03 -.333E-02 -.190E-02
0.629E+02 0.286E+02 -.801E+02 -.754E+02 -.383E+02 0.963E+02 0.126E+02 0.100E+02 -.163E+02 -.110E-02 -.960E-02 0.151E-02
-.430E+02 0.618E+02 0.478E+02 0.555E+02 -.762E+02 -.584E+02 -.128E+02 0.145E+02 0.104E+02 0.132E-01 -.703E-02 0.303E-02
0.139E+02 -.755E+02 -.775E+02 -.178E+02 0.900E+02 0.977E+02 0.401E+01 -.149E+02 -.202E+02 -.340E-02 -.345E-03 -.216E-02
0.254E+02 0.331E+02 0.598E+02 -.338E+02 -.450E+02 -.725E+02 0.852E+01 0.120E+02 0.127E+02 -.441E-02 0.683E-02 -.362E-03
-.409E+02 -.527E+02 0.829E+02 0.529E+02 0.634E+02 -.956E+02 -.123E+02 -.106E+02 0.127E+02 0.209E-03 0.757E-02 0.341E-02
-.132E+02 0.557E+02 -.694E+02 0.170E+02 -.690E+02 0.852E+02 -.401E+01 0.131E+02 -.158E+02 -.166E-02 0.212E-02 -.297E-02
0.361E+02 -.836E+01 0.821E+02 -.473E+02 0.870E+01 -.979E+02 0.113E+02 -.275E+00 0.159E+02 -.877E-02 0.466E-03 0.628E-02
0.397E+02 -.202E+02 -.601E+02 -.513E+02 0.255E+02 0.770E+02 0.118E+02 -.542E+01 -.171E+02 0.389E-04 0.560E-02 0.393E-02
-.536E+02 -.758E+01 -.874E+02 0.688E+02 0.639E+01 0.106E+03 -.153E+02 0.125E+01 -.190E+02 0.234E-03 0.927E-02 -.382E-02
-.341E+02 -.862E+01 0.672E+02 0.487E+02 0.715E+01 -.833E+02 -.144E+02 0.136E+01 0.163E+02 0.228E-05 0.825E-02 0.330E-04
0.148E+02 -.588E+02 -.794E+02 -.194E+02 0.718E+02 0.956E+02 0.462E+01 -.137E+02 -.160E+02 -.654E-02 0.475E-02 0.333E-02
-.159E+02 -.448E+02 0.495E+02 0.239E+02 0.567E+02 -.616E+02 -.825E+01 -.121E+02 0.120E+02 0.167E-03 0.141E-01 -.166E-02
-.171E+02 0.968E+02 -.761E+02 0.218E+02 -.111E+03 0.915E+02 -.484E+01 0.141E+02 -.153E+02 -.651E-02 -.205E-03 -.380E-02
0.367E+02 0.629E+02 0.392E+02 -.473E+02 -.700E+02 -.526E+02 0.105E+02 0.696E+01 0.136E+02 -.102E-01 0.462E-02 0.137E-02
0.266E+02 -.179E+02 -.772E+02 -.346E+02 0.294E+02 0.937E+02 0.853E+01 -.115E+02 -.164E+02 -.116E-02 0.390E-02 0.182E-03
-.531E+02 0.853E+00 -.335E+02 0.662E+02 -.843E+01 0.499E+02 -.131E+02 0.742E+01 -.165E+02 0.606E-03 -.288E-04 -.248E-02
-.465E+01 -.594E+02 0.923E+02 0.137E+02 0.655E+02 -.106E+03 -.906E+01 -.629E+01 0.137E+02 0.896E-02 0.318E-02 0.625E-02
0.186E+02 -.108E+02 -.331E+02 -.243E+02 0.207E+02 0.427E+02 0.586E+01 -.102E+02 -.962E+01 -.549E-02 0.104E-01 -.202E-02
-.207E+02 0.295E+02 0.905E+02 0.279E+02 -.394E+02 -.108E+03 -.720E+01 0.988E+01 0.176E+02 -.115E-01 -.402E-02 0.454E-02
0.797E+01 -.494E+02 0.509E+02 -.108E+02 0.645E+02 -.678E+02 0.259E+01 -.150E+02 0.173E+02 -.942E-02 0.590E-02 0.221E-02
0.383E+02 0.514E+02 -.413E+02 -.438E+02 -.643E+02 0.571E+02 0.544E+01 0.129E+02 -.162E+02 -.119E-01 -.125E-01 -.121E-02
0.644E+02 -.376E+02 0.664E+02 -.769E+02 0.491E+02 -.786E+02 0.127E+02 -.115E+02 0.120E+02 -.134E-01 -.378E-02 0.164E-02
-.349E+02 -.356E+01 -.815E+02 0.476E+02 0.894E+01 0.976E+02 -.127E+02 -.552E+01 -.161E+02 -.186E-02 0.120E-02 -.109E-02
-.194E+02 0.399E+02 0.663E+02 0.339E+02 -.464E+02 -.850E+02 -.148E+02 0.656E+01 0.185E+02 -.522E-03 0.798E-03 0.971E-03
0.503E+02 -.948E+01 -.472E+02 -.591E+02 0.208E+02 0.590E+02 0.878E+01 -.116E+02 -.118E+02 -.249E-02 0.751E-02 -.303E-03
-.285E+02 0.541E+02 0.595E+02 0.335E+02 -.669E+02 -.753E+02 -.496E+01 0.125E+02 0.161E+02 -.893E-02 -.519E-02 0.876E-03
0.125E+02 -.417E+02 0.695E+02 -.143E+02 0.550E+02 -.860E+02 0.179E+01 -.132E+02 0.167E+02 -.620E-02 -.259E-02 0.336E-02
0.185E+02 0.447E+02 -.768E+02 -.270E+02 -.564E+02 0.933E+02 0.855E+01 0.115E+02 -.167E+02 -.143E-01 -.448E-02 -.175E-02
0.365E+02 -.348E+02 0.553E+02 -.491E+02 0.451E+02 -.687E+02 0.130E+02 -.103E+02 0.133E+02 -.647E-02 -.410E-02 -.135E-02
0.427E+02 0.513E+02 -.545E+02 -.551E+02 -.624E+02 0.674E+02 0.125E+02 0.112E+02 -.130E+02 -.142E-01 -.372E-02 -.227E-03
-.563E+02 -.678E+01 -.875E+02 0.695E+02 0.143E+02 0.104E+03 -.133E+02 -.777E+01 -.169E+02 -.543E-02 0.443E-02 -.320E-02
-.440E+02 0.448E+02 0.728E+02 0.590E+02 -.487E+02 -.928E+02 -.155E+02 0.382E+01 0.202E+02 -.498E-02 0.772E-02 -.345E-02
-.339E+02 -.153E+02 -.101E+03 0.400E+02 0.273E+02 0.120E+03 -.623E+01 -.122E+02 -.194E+02 -.740E-02 -.665E-02 -.366E-02
-.516E+01 0.535E+02 0.742E+02 0.731E+01 -.662E+02 -.912E+02 -.214E+01 0.127E+02 0.173E+02 -.771E-02 -.455E-02 -.319E-02
0.717E+01 -.360E+02 0.675E+02 -.960E+01 0.488E+02 -.824E+02 0.250E+01 -.126E+02 0.152E+02 -.616E-02 0.266E-03 -.579E-03
-.167E+02 0.286E+02 -.660E+02 0.205E+02 -.404E+02 0.802E+02 -.395E+01 0.121E+02 -.143E+02 -.332E-02 0.788E-03 -.564E-02
0.400E+02 -.310E+02 0.680E+02 -.550E+02 0.386E+02 -.865E+02 0.154E+02 -.752E+01 0.185E+02 -.380E-02 0.391E-02 -.599E-02
0.430E+02 0.287E+02 -.805E+02 -.562E+02 -.358E+02 0.969E+02 0.132E+02 0.718E+01 -.164E+02 -.827E-02 -.253E-02 -.531E-02
-.437E+02 -.392E+02 -.695E+02 0.581E+02 0.495E+02 0.849E+02 -.144E+02 -.105E+02 -.153E+02 -.804E-02 -.779E-02 -.153E-02
-.131E+02 0.472E+02 0.645E+02 0.256E+02 -.577E+02 -.775E+02 -.123E+02 0.107E+02 0.131E+02 -.385E-02 -.985E-02 0.989E-03
-.733E+01 -.418E+02 -.676E+02 0.107E+02 0.544E+02 0.847E+02 -.337E+01 -.125E+02 -.175E+02 -.640E-02 -.872E-02 0.190E-02
-.212E+02 0.398E+02 0.777E+02 0.224E+02 -.551E+02 -.956E+02 -.108E+01 0.154E+02 0.180E+02 -.598E-02 -.357E-02 0.601E-02
0.136E+02 -.491E+02 0.655E+02 -.166E+02 0.608E+02 -.807E+02 0.300E+01 -.114E+02 0.156E+02 -.929E-02 0.111E-02 0.523E-02
-.452E+02 0.364E+00 -.462E+02 0.544E+02 -.132E+02 0.596E+02 -.929E+01 0.128E+02 -.135E+02 -.209E-02 -.358E-02 0.174E-02
0.340E+02 -.430E+02 0.542E+02 -.472E+02 0.486E+02 -.705E+02 0.137E+02 -.561E+01 0.164E+02 -.318E-03 0.194E-02 0.529E-02
0.383E+02 -.752E+01 -.682E+02 -.504E+02 0.506E+01 0.836E+02 0.117E+02 0.256E+01 -.157E+02 -.821E-02 -.247E-02 0.618E-02
-.467E+02 -.411E+02 -.594E+02 0.606E+02 0.537E+02 0.711E+02 -.138E+02 -.127E+02 -.118E+02 -.746E-02 -.182E-02 -.318E-02
-.132E+02 0.496E+02 0.499E+02 0.257E+02 -.609E+02 -.619E+02 -.123E+02 0.114E+02 0.122E+02 0.172E-02 -.692E-02 0.367E-02
-.988E+01 -.617E+02 -.730E+02 0.811E+01 0.746E+02 0.910E+02 0.180E+01 -.131E+02 -.179E+02 -.267E-02 0.366E-02 -.242E-02
-.559E+02 0.311E+02 0.404E+02 0.617E+02 -.416E+02 -.537E+02 -.572E+01 0.106E+02 0.133E+02 0.272E-02 -.815E-03 0.715E-03
-.301E+02 -.574E+02 0.913E+02 0.372E+02 0.710E+02 -.108E+03 -.733E+01 -.137E+02 0.163E+02 0.419E-02 -.255E-02 -.737E-03
-.344E+00 0.563E+02 -.735E+02 -.550E+01 -.678E+02 0.895E+02 0.585E+01 0.116E+02 -.159E+02 0.708E-03 -.426E-02 0.908E-03
0.334E+02 -.361E+02 0.651E+02 -.464E+02 0.446E+02 -.778E+02 0.133E+02 -.867E+01 0.127E+02 0.429E-03 0.330E-03 0.237E-03
0.316E+02 0.335E+02 -.588E+02 -.441E+02 -.417E+02 0.745E+02 0.129E+02 0.822E+01 -.157E+02 -.690E-03 -.203E-02 0.243E-02
-.904E+02 -.420E+02 -.722E+02 0.105E+03 0.497E+02 0.864E+02 -.151E+02 -.782E+01 -.143E+02 0.443E-02 0.753E-02 -.268E-02
-.501E+02 -.165E+02 0.660E+02 0.621E+02 0.174E+02 -.818E+02 -.122E+02 -.958E+00 0.158E+02 0.235E-02 0.941E-02 -.155E-02
-.449E+01 -.579E+02 -.817E+02 0.260E+01 0.693E+02 0.965E+02 0.193E+01 -.117E+02 -.146E+02 0.110E-02 0.717E-02 0.156E-02
-.385E+02 -.214E+02 0.405E+02 0.464E+02 0.315E+02 -.516E+02 -.798E+01 -.106E+02 0.109E+02 0.197E-02 0.711E-02 -.501E-02
-.185E+02 0.105E+03 -.732E+02 0.213E+02 -.120E+03 0.894E+02 -.303E+01 0.152E+02 -.164E+02 0.548E-02 -.115E-02 -.514E-02
0.347E+02 0.277E+02 0.508E+02 -.466E+02 -.247E+02 -.634E+02 0.118E+02 -.331E+01 0.126E+02 -.363E-02 0.650E-02 0.801E-03
0.152E+02 -.840E+01 -.820E+02 -.251E+02 0.206E+02 0.993E+02 0.102E+02 -.124E+02 -.174E+02 0.729E-03 0.131E-02 0.754E-03
-.595E+02 -.917E+01 -.466E+02 0.726E+02 0.501E+01 0.639E+02 -.133E+02 0.402E+01 -.174E+02 0.596E-02 0.211E-02 -.129E-02
-.255E+02 -.437E+02 0.102E+03 0.361E+02 0.467E+02 -.117E+03 -.107E+02 -.307E+01 0.152E+02 0.350E-03 0.927E-03 0.275E-02
-.118E+02 -.325E+02 -.532E+02 0.134E+02 0.444E+02 0.683E+02 -.156E+01 -.120E+02 -.155E+02 -.976E-03 -.704E-04 0.241E-02
-.348E+02 0.499E+02 0.742E+02 0.390E+02 -.619E+02 -.887E+02 -.424E+01 0.121E+02 0.146E+02 0.699E-02 -.889E-02 0.401E-02
0.153E+02 -.387E+02 0.707E+02 -.203E+02 0.503E+02 -.866E+02 0.490E+01 -.115E+02 0.161E+02 -.471E-02 0.174E-02 0.395E-03
0.456E+01 0.461E+02 -.568E+02 -.107E+02 -.588E+02 0.733E+02 0.630E+01 0.126E+02 -.168E+02 0.462E-02 -.512E-02 0.900E-03
0.400E+02 -.294E+02 0.639E+02 -.532E+02 0.387E+02 -.752E+02 0.127E+02 -.964E+01 0.116E+02 0.702E-02 0.137E-02 -.812E-03
0.338E+02 0.381E+02 -.433E+02 -.466E+02 -.483E+02 0.562E+02 0.128E+02 0.105E+02 -.130E+02 -.417E-02 -.601E-02 -.958E-03
-.660E+02 0.973E+00 -.769E+02 0.802E+02 0.451E+01 0.932E+02 -.141E+02 -.564E+01 -.165E+02 0.322E-02 -.445E-02 0.215E-02
-.581E+02 0.362E+02 0.764E+02 0.738E+02 -.418E+02 -.952E+02 -.160E+02 0.554E+01 0.188E+02 -.735E-02 -.215E-02 -.695E-03
0.313E+02 -.157E+02 -.596E+02 -.410E+02 0.286E+02 0.730E+02 0.973E+01 -.130E+02 -.135E+02 -.722E-02 0.398E-02 -.434E-02
-.260E+02 0.498E+02 0.520E+02 0.315E+02 -.620E+02 -.670E+02 -.562E+01 0.120E+02 0.153E+02 0.132E-01 -.392E-02 0.355E-03
0.885E+01 -.433E+02 0.729E+02 -.134E+02 0.572E+02 -.918E+02 0.473E+01 -.139E+02 0.194E+02 -.948E-02 -.684E-02 0.428E-02
0.406E+02 0.198E+02 -.980E+02 -.504E+02 -.296E+02 0.115E+03 0.992E+01 0.974E+01 -.169E+02 0.618E-02 -.345E-02 -.376E-02
0.337E+02 -.413E+02 0.493E+02 -.467E+02 0.525E+02 -.632E+02 0.131E+02 -.112E+02 0.142E+02 0.619E-02 -.239E-02 0.232E-02
0.330E+02 0.464E+02 -.718E+02 -.461E+02 -.588E+02 0.838E+02 0.130E+02 0.126E+02 -.123E+02 -.598E-02 -.150E-02 -.658E-02
-.492E+02 -.249E+02 -.730E+02 0.624E+02 0.345E+02 0.885E+02 -.135E+02 -.984E+01 -.155E+02 0.117E-01 0.839E-03 -.892E-03
-.445E+02 0.395E+02 0.538E+02 0.577E+02 -.463E+02 -.689E+02 -.136E+02 0.681E+01 0.151E+02 -.353E-02 -.220E-02 -.270E-02
-.506E+02 -.346E+02 -.420E+02 0.568E+02 0.465E+02 0.576E+02 -.612E+01 -.123E+02 -.155E+02 -.278E-02 -.264E-02 -.297E-02
-.281E+02 0.398E+02 0.729E+02 0.317E+02 -.516E+02 -.888E+02 -.357E+01 0.118E+02 0.162E+02 0.941E-02 0.200E-02 -.361E-03
0.132E+02 -.218E+02 0.778E+02 -.223E+02 0.310E+02 -.951E+02 0.902E+01 -.908E+01 0.176E+02 -.495E-02 0.782E-02 -.277E-02
0.289E+02 0.769E+00 -.735E+02 -.406E+02 -.682E+01 0.906E+02 0.118E+02 0.637E+01 -.172E+02 0.697E-02 0.548E-02 -.180E-02
0.362E+02 -.380E+02 0.540E+02 -.484E+02 0.476E+02 -.675E+02 0.123E+02 -.980E+01 0.138E+02 0.362E-02 0.493E-02 -.356E-02
0.241E+02 0.338E+02 -.523E+02 -.363E+02 -.434E+02 0.647E+02 0.123E+02 0.958E+01 -.126E+02 -.154E-02 0.566E-02 -.337E-02
-.604E+02 -.284E+02 -.727E+02 0.746E+02 0.352E+02 0.895E+02 -.144E+02 -.689E+01 -.169E+02 0.824E-02 -.131E-02 -.570E-03
-.463E+02 0.294E+02 0.707E+02 0.597E+02 -.379E+02 -.850E+02 -.131E+02 0.870E+01 0.145E+02 -.103E-02 -.696E-02 0.320E-02
-.160E+02 -.511E+02 -.867E+02 0.187E+02 0.649E+02 0.104E+03 -.273E+01 -.137E+02 -.176E+02 -.859E-03 -.616E-02 0.291E-02
-.271E+02 0.591E+02 0.616E+02 0.345E+02 -.741E+02 -.790E+02 -.711E+01 0.147E+02 0.174E+02 0.924E-02 -.980E-02 0.495E-02
0.926E+00 -.642E+02 0.659E+02 -.257E+01 0.779E+02 -.841E+02 0.158E+01 -.135E+02 0.187E+02 -.536E-03 0.646E-02 0.555E-02
-.166E+02 -.216E+01 -.519E+02 0.202E+02 -.977E+01 0.659E+02 -.371E+01 0.119E+02 -.141E+02 0.405E-02 0.682E-03 -.190E-02
0.422E+02 -.935E+02 0.599E+02 -.542E+02 0.109E+03 -.767E+02 0.128E+02 -.151E+02 0.169E+02 0.557E-02 0.313E-04 -.113E-02
0.405E+02 0.920E+01 -.687E+02 -.522E+02 -.152E+02 0.817E+02 0.117E+02 0.608E+01 -.130E+02 -.364E-02 0.710E-03 0.340E-02
-.849E+02 0.546E+02 0.479E+02 0.989E+02 -.661E+02 -.581E+02 -.137E+02 0.117E+02 0.104E+02 -.245E-02 0.559E-04 0.159E-03
0.102E+02 -.170E+02 0.238E+02 -.124E+02 0.198E+02 -.236E+02 0.187E+01 -.204E+01 -.110E+00 0.483E-02 0.144E-02 -.395E-03
0.236E+01 -.226E+02 0.176E+02 0.698E+00 0.250E+02 -.173E+02 -.222E+01 -.215E+01 -.471E+00 -.933E-03 0.493E-03 0.375E-03
0.172E+02 0.142E+02 -.211E+02 -.194E+02 -.174E+02 0.209E+02 0.216E+01 0.263E+01 0.153E+00 0.547E-02 0.902E-03 0.158E-02
0.435E+01 0.107E+02 -.268E+02 -.549E+01 -.151E+02 0.276E+02 0.138E+01 0.311E+01 0.227E+00 0.277E-02 -.447E-02 -.381E-03
0.120E+02 0.892E+01 -.305E+02 -.127E+02 -.131E+02 0.316E+02 0.742E+00 0.372E+01 -.539E+00 0.433E-02 -.368E-02 0.544E-03
-.266E+01 -.156E+02 0.253E+02 0.610E+01 0.178E+02 -.253E+02 -.226E+01 -.190E+01 -.698E+00 0.529E-03 0.357E-03 0.196E-02
-.418E+01 -.598E+01 -.230E+02 0.564E+01 0.971E+01 0.239E+02 -.149E+01 -.313E+01 -.359E+00 -.587E-02 -.110E-02 -.228E-02
-.623E+01 -.159E+02 0.207E+02 0.898E+01 0.188E+02 -.197E+02 -.227E+01 -.243E+01 -.946E+00 -.150E-02 -.300E-03 0.196E-02
-.175E+00 0.105E+02 -.272E+02 -.872E+00 -.142E+02 0.283E+02 0.180E+01 0.285E+01 0.120E+00 0.613E-02 -.634E-02 0.422E-02
0.327E+01 0.335E+02 -.378E+01 -.359E+01 -.389E+02 0.604E+01 -.224E+00 0.499E+01 -.236E+01 0.107E-02 0.638E-03 -.400E-03
0.430E+02 -.520E+01 -.496E+01 -.486E+02 0.538E+01 0.694E+01 0.511E+01 0.281E+00 -.212E+01 -.545E-03 -.496E-04 0.591E-03
0.608E+01 -.398E+02 0.468E+01 -.636E+01 0.452E+02 -.653E+01 -.110E+00 -.508E+01 0.204E+01 0.125E-02 -.412E-03 0.492E-03
0.121E+02 -.377E+02 0.101E+02 -.133E+02 0.441E+02 -.132E+02 0.788E+00 -.515E+01 0.276E+01 0.336E-03 -.917E-04 -.647E-03
0.210E+02 -.346E+02 0.138E+02 -.225E+02 0.396E+02 -.167E+02 0.118E+01 -.454E+01 0.293E+01 0.716E-03 -.105E-02 0.389E-03
0.411E+02 -.649E+01 -.512E+01 -.471E+02 0.677E+01 0.772E+01 0.519E+01 0.170E+00 -.249E+01 0.130E-03 0.329E-03 0.462E-03
-.111E+02 0.384E+02 0.123E+02 0.121E+02 -.439E+02 -.148E+02 -.670E+00 0.486E+01 0.267E+01 -.136E-02 0.143E-02 0.752E-03
0.415E+02 -.111E+00 -.502E+00 -.467E+02 -.215E+00 0.200E+01 0.505E+01 0.708E+00 -.166E+01 -.922E-04 -.212E-03 0.502E-03
0.142E+02 -.353E+02 0.120E+02 -.154E+02 0.414E+02 -.151E+02 0.778E+00 -.509E+01 0.289E+01 0.312E-03 0.156E-02 -.809E-03
-.145E+02 0.530E+00 0.342E+02 0.176E+02 -.952E+00 -.385E+02 -.346E+01 0.715E+00 0.406E+01 0.674E-03 0.348E-03 0.110E-03
0.512E+01 0.124E+02 0.326E+02 -.540E+01 -.155E+02 -.370E+02 0.433E+00 0.346E+01 0.414E+01 -.280E-03 -.965E-04 -.338E-03
-.119E+02 0.111E+00 -.350E+02 0.151E+02 0.158E+00 0.393E+02 -.343E+01 -.471E+00 -.412E+01 0.822E-03 0.794E-04 0.436E-03
-.166E+02 -.103E+02 -.326E+02 0.195E+02 0.114E+02 0.361E+02 -.342E+01 -.139E+01 -.363E+01 -.411E-03 -.146E-02 -.273E-03
-.158E+02 -.139E+02 -.312E+02 0.189E+02 0.157E+02 0.346E+02 -.358E+01 -.195E+01 -.336E+01 0.259E-03 -.121E-02 -.110E-03
0.571E+01 0.133E+02 0.342E+02 -.625E+01 -.161E+02 -.382E+02 0.749E+00 0.327E+01 0.401E+01 0.108E-03 0.984E-03 0.157E-02
0.165E+02 0.828E+01 -.314E+02 -.196E+02 -.956E+01 0.352E+02 0.360E+01 0.142E+01 -.367E+01 0.453E-03 0.177E-03 -.110E-02
-.184E+01 0.131E+02 0.389E+02 0.219E+01 -.163E+02 -.438E+02 -.171E+00 0.317E+01 0.452E+01 0.243E-04 0.310E-03 0.558E-03
-.154E+02 -.930E+01 -.315E+02 0.179E+02 0.105E+02 0.345E+02 -.338E+01 -.144E+01 -.341E+01 0.196E-02 -.346E-03 0.652E-03
-----------------------------------------------------------------------------------------------
-.115E+02 0.212E+02 -.526E+01 0.608E-12 -.503E-12 -.924E-13 0.115E+02 -.211E+02 0.529E+01 -.271E-02 -.602E-02 0.921E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.46313 1.32718 0.18737 0.257552 0.064120 -0.088990
4.09553 1.00386 5.50466 -0.140449 -0.088589 0.137098
1.09664 3.94366 1.86360 -0.204015 0.277302 -0.060656
3.55862 3.43736 3.62299 -0.141688 0.036625 -0.009592
1.70900 1.33218 7.48738 0.151987 0.185837 -0.427103
3.94287 0.77459 13.09989 -0.149351 0.091848 -0.264806
0.96125 3.91910 9.23589 -0.018682 0.339777 -0.438473
3.38420 3.39751 11.07866 -0.017405 -0.004848 0.008700
1.66661 6.41747 -0.05786 -0.186062 -0.068520 0.436677
4.08271 5.96786 5.32934 0.227450 0.135017 0.205039
0.95451 8.78936 1.82930 0.453736 0.264054 -0.634137
3.44574 8.36279 3.48580 0.100650 0.109569 0.127552
1.45365 6.39409 7.33056 -0.086581 -0.065306 -0.012677
4.06766 5.94363 12.74484 0.218888 0.154961 -0.128499
0.86273 8.74734 9.13474 0.256568 0.117213 0.384567
3.37977 8.30570 10.90021 -0.189526 0.472270 0.398768
1.40344 11.28556 0.01482 0.457064 -0.331341 0.302231
4.05045 10.80190 5.36990 0.084504 0.134833 0.107967
0.77778 13.64926 1.98725 -0.112934 -0.099739 -0.335570
3.40234 13.24442 3.63094 -0.244090 -0.310434 -0.331425
1.45941 11.25260 7.37984 0.140126 -0.542581 -0.002376
3.99543 10.74509 12.74023 -0.045526 -0.053853 -0.063632
1.09045 13.65977 9.32439 -0.402303 0.125423 0.237012
3.60941 13.14852 11.03725 -0.124709 -0.414884 -0.328729
6.45034 1.39943 0.18693 0.061705 0.096781 -0.152902
8.90372 1.02080 5.56338 0.076518 -0.078455 0.130443
6.00305 4.02425 1.79229 0.249676 -0.046380 -0.085839
8.41067 3.48787 3.70039 -0.234459 0.248130 -0.096898
6.50787 1.49489 7.39187 0.004205 0.296503 -0.223297
8.81926 0.80099 13.03094 -0.255388 -0.124448 -0.220901
5.88784 3.99510 9.20028 -0.252926 0.170815 -0.233667
8.26220 3.48694 11.10586 -0.394242 -0.181097 -0.062299
6.46160 6.48733 14.52535 -0.069783 -0.219123 -0.065609
8.95065 5.92674 5.51074 0.167706 0.205949 -0.082947
5.82793 8.87281 1.64630 -0.056204 -0.024588 -0.252892
8.35541 8.34922 3.69364 -0.185238 -0.046702 0.350925
6.41166 6.39619 7.22538 0.180355 -0.003339 0.006775
9.01507 5.91812 12.88752 0.081205 0.058418 -0.083139
5.87275 8.80172 9.11945 0.130508 -0.148121 0.196699
8.29755 8.30185 11.01760 -0.407456 0.403128 0.080196
6.38195 11.34051 -0.06895 -0.025228 -0.298566 -0.081755
8.84849 10.82166 5.52399 -0.349154 -0.228700 -0.245317
5.77722 13.71991 1.89002 -0.187633 0.099240 -0.308213
8.21664 13.27245 3.72925 0.024249 -0.009548 0.074041
6.43278 11.28052 7.33242 0.044635 -0.674790 -0.096544
8.78665 10.76000 12.82375 -0.286780 0.159335 -0.048104
5.92640 13.75990 9.17387 -0.444513 -0.061654 0.048374
8.42371 13.18732 10.98487 0.389569 -0.021528 0.466764
11.28541 1.40130 0.13218 0.351985 -0.046981 -0.189679
13.79840 0.82923 5.55995 -0.137056 -0.099421 0.136579
10.94516 3.88618 1.89989 -0.010613 0.162481 0.014845
13.37270 3.38785 3.75970 -0.325663 0.112023 -0.319305
11.40041 1.57424 7.39034 0.318359 0.447020 -0.064966
13.71244 0.86602 13.02569 -0.199405 0.005332 0.032208
10.74736 4.06560 9.26919 0.188996 -0.053245 -0.047941
13.14894 3.61934 11.11382 -0.047744 -0.090687 0.242004
11.43500 6.40621 0.05651 0.080370 -0.270681 0.181002
13.72281 5.85212 5.60479 0.385908 0.066855 0.052621
10.80789 8.85555 1.87401 0.090140 -0.053538 -0.119931
13.23962 8.30649 3.72101 0.126361 0.017199 -0.010842
11.25639 6.46133 7.36788 0.147702 -0.015154 -0.068969
13.88445 5.99781 12.92986 0.396961 -0.051991 -0.023844
10.72958 8.86760 9.17404 0.023776 -0.314053 0.149915
13.17635 8.35296 11.00638 0.057210 0.118511 -0.023551
11.18728 11.30394 0.00271 -0.075710 0.197926 -0.458541
13.72180 10.74412 5.55635 0.030092 0.106728 0.048935
10.55838 13.69266 1.86173 -0.332745 -0.207634 -0.142852
12.98784 13.18073 3.75880 0.161874 0.267677 -0.290316
11.29856 11.28607 7.35204 0.093980 -0.225920 0.072633
13.80003 10.80661 12.75942 -0.170231 0.158796 0.199375
10.84604 13.75209 9.12635 -0.229774 -0.158134 0.038342
13.34140 13.23045 10.98240 -0.056386 0.412365 0.265638
1.07778 0.45870 1.51054 0.097782 -0.190526 -0.221843
3.78418 1.92855 4.20282 0.133635 0.189475 -0.070995
1.34735 2.89567 0.63391 -0.048640 -0.263570 -0.065163
3.81685 4.42369 4.89091 -0.003224 0.007360 -0.031667
4.46666 3.75157 2.29092 0.108758 -0.035691 0.184070
2.00285 3.57303 3.15994 0.420438 -0.003883 0.016473
3.25160 1.38096 6.85924 -0.349891 0.023194 0.093830
1.63975 0.37879 8.82305 0.212787 -0.118424 0.153754
1.29112 2.81944 8.05310 -0.167256 -0.108800 -0.026197
3.82144 4.38536 12.32254 -0.156108 -0.092324 -0.026453
4.41190 3.56789 9.78416 -0.094243 -0.050844 0.073717
1.88302 3.77141 10.54898 0.480203 0.023391 0.213988
2.99362 0.92060 -0.28448 -0.420824 -0.156975 0.033080
0.51838 1.09472 13.58821 -0.209371 -0.062805 -0.147093
1.50024 5.41691 1.24629 -0.167850 -0.349776 -0.177658
3.87372 6.85834 3.95300 0.200370 -0.072929 0.104311
1.18028 7.88263 0.48096 0.100421 -0.147967 0.286259
3.64171 9.30630 4.82980 0.152555 -0.016804 -0.245687
4.25113 8.88796 2.15734 0.027018 -0.069137 -0.008259
1.89161 8.27883 3.05107 0.030977 0.220253 0.191301
0.56188 5.81569 6.09567 -0.385585 0.194156 -0.285650
1.30248 5.39412 8.62059 0.010663 -0.290002 -0.186602
3.77034 6.81693 11.38886 0.201091 -0.519856 0.535023
0.81413 7.81875 7.81897 0.016065 -0.217887 -0.016716
3.50425 9.26006 12.25293 0.097377 -0.172102 -0.408615
4.31788 8.78158 9.64937 0.373081 -0.090626 -0.127617
1.85143 8.22756 10.33996 -0.093520 0.240382 -0.178001
3.19539 6.42080 14.06335 -0.136125 -0.268255 -0.069718
0.73329 6.02609 13.40522 -0.741477 -0.043499 -0.321348
1.32729 10.30704 1.33991 -0.014420 -0.257203 -0.167825
3.89175 11.73735 4.02394 0.072712 0.178022 -0.021578
0.83316 12.69844 0.63962 -0.049202 0.511048 0.448521
3.76018 14.20507 4.92594 -0.025952 0.435675 0.015373
4.17697 13.65422 2.25549 0.357132 -0.079487 0.285968
1.78916 13.21908 3.21602 0.568503 0.253740 0.090528
0.54515 10.76813 6.08550 -0.063075 0.397382 0.216116
1.39673 10.19347 8.63769 0.102072 0.436518 -0.470465
4.02161 11.59842 11.32270 0.020458 0.268073 0.090817
0.96864 12.65095 8.05870 -0.055120 0.235339 0.198950
4.02468 13.98108 12.39959 -0.126687 0.259625 0.190291
4.35742 13.67342 9.68420 0.773154 -0.000376 0.116880
2.00587 13.17428 10.60884 0.104546 0.271159 -0.018557
0.55995 10.67656 13.46532 -0.267121 0.113101 -0.236599
6.02909 0.56368 1.51070 0.065637 -0.410696 -0.077538
8.45455 1.97308 4.31167 0.111849 0.037334 -0.111806
6.51227 2.95480 0.66354 -0.274767 0.070835 -0.074722
8.76260 4.40669 4.99309 -0.211675 -0.180046 -0.030042
9.39826 3.69348 2.41090 0.066896 0.066494 0.057603
6.90890 3.89540 3.15331 0.324099 -0.096849 -0.124298
8.05061 1.22959 6.94751 -0.116737 0.072935 -0.282733
5.63440 1.19766 6.02327 0.080322 -0.107874 0.158989
6.12177 0.56945 8.66683 0.093258 -0.647539 0.162711
6.38403 3.01018 7.98663 -0.235981 -0.190123 -0.047042
8.75632 4.37785 12.39323 -0.118850 0.196846 0.023372
9.28783 3.60382 9.81978 -0.107094 -0.123524 0.133525
6.82595 4.04586 10.51516 0.521028 -0.034600 0.145752
7.91787 0.90918 -0.31777 0.004726 -0.151891 -0.137538
5.42296 1.23339 13.63116 0.009675 -0.188201 0.154112
6.09939 5.49398 1.06593 0.091130 -0.224186 0.013924
8.83515 6.86929 4.19681 -0.034601 0.023200 0.184473
6.07766 8.00040 0.25297 -0.233291 0.184897 0.373694
8.46221 9.31012 5.03845 -0.045245 0.035646 -0.379794
9.29147 8.88506 2.46923 0.148529 -0.041025 -0.227058
7.98567 6.28786 6.78917 0.060711 -0.131132 0.077055
5.66056 6.03886 5.82371 -0.303878 0.090249 -0.192610
5.92092 5.47464 8.48474 -0.013309 -0.292947 -0.035771
8.77243 6.83730 11.53936 0.094564 -0.220355 0.386007
6.08272 7.91023 7.75353 -0.009306 0.074653 0.233503
8.33678 9.26748 12.35013 0.105699 -0.186897 -0.247869
9.20824 8.83004 9.77298 0.378602 -0.061232 -0.106155
6.77661 8.27109 10.38645 0.131959 0.117032 -0.135740
8.05083 6.38498 14.13843 -0.064951 -0.264405 -0.201769
5.65254 6.11440 13.15572 -0.487942 -0.125494 0.222497
6.25930 10.40474 1.26972 -0.062911 -0.186048 -0.133576
8.58693 11.76042 4.20853 0.014637 0.056323 0.244235
6.00784 12.83473 0.50854 0.066485 0.125959 0.311422
8.64637 14.22491 4.99631 -0.125074 0.254563 -0.026865
9.00556 13.66789 2.37055 0.430327 0.040948 0.034226
6.64282 13.32282 3.22891 0.017059 0.057797 0.002887
7.97290 11.30153 6.81497 -0.046255 -0.147229 0.048119
5.57265 10.77238 6.01581 0.193479 0.118833 0.136916
6.23385 10.32895 8.66272 0.018866 0.100847 -0.382508
8.64340 11.63468 11.43286 0.114862 0.111519 0.172958
6.09185 12.78384 7.86157 -0.060989 0.337711 0.337540
8.84695 14.02008 12.34723 -0.145220 -0.026686 -0.072678
9.30168 13.60836 9.67297 0.488307 -0.015748 0.133100
6.88328 13.42207 10.47106 -0.270090 0.093764 -0.305291
7.87801 11.36370 14.04324 0.118962 -0.048976 -0.076385
5.49351 10.75485 13.40525 0.209806 0.016553 0.260494
10.88716 0.50276 1.42458 0.035006 -0.206796 0.030132
13.74039 1.88837 4.29416 0.158600 0.097073 -0.003757
11.27211 2.95412 0.60473 -0.273539 -0.138020 -0.131956
13.40399 4.35122 5.06818 0.012141 0.087020 0.078876
14.29186 3.88482 2.47654 0.333060 -0.119725 0.039992
11.83312 3.44105 3.18619 0.397348 0.040284 -0.012641
12.94919 1.40623 6.85666 -0.340614 -0.079779 -0.049140
10.44358 1.31670 6.07458 -0.264341 -0.076419 -0.052952
11.08242 0.55852 8.62956 0.046633 -0.259213 0.134297
11.25612 3.07426 8.06708 -0.104119 -0.513216 -0.191527
13.59337 4.46711 12.45448 -0.165262 -0.174504 -0.280198
14.16223 3.83273 9.82264 -0.028415 -0.266336 0.021938
11.68091 4.15044 10.60185 0.391946 -0.220936 -0.108608
12.80433 1.01945 -0.33905 -0.143195 -0.136684 -0.089393
10.33079 1.18475 13.54133 -0.132854 -0.033948 -0.046521
11.23080 5.41616 1.36876 0.024104 -0.087058 -0.368365
13.57868 6.81827 4.28599 -0.054991 0.041309 0.066653
10.99967 7.88437 0.56994 -0.091017 0.059974 0.192189
13.34032 9.25442 5.04968 0.137993 -0.095073 -0.309605
14.19270 8.77599 2.45764 -0.568396 -0.315628 0.383449
11.73388 8.34111 3.11307 0.027062 0.227537 -0.055824
12.82558 6.29499 6.91927 0.156450 -0.167587 -0.180611
10.48515 6.06096 6.01050 -0.222017 -0.087314 0.015058
10.76619 5.56590 8.63713 0.051872 -0.089884 -0.146343
13.65245 6.90944 11.58288 -0.072534 -0.174917 0.329187
10.88901 7.99152 7.79329 0.186886 0.118259 0.444180
13.25415 9.34865 12.29753 0.101791 -0.079400 -0.094195
14.08569 8.83398 9.74127 0.062059 0.032952 0.357546
11.66381 8.29945 10.40568 -0.170809 0.226464 -0.266293
12.99515 6.43889 14.24219 -0.349114 -0.232658 -0.113969
10.54954 5.99789 13.46936 -0.452540 0.013068 -0.037849
11.16070 10.35565 1.33241 0.082697 -0.386222 0.061879
13.43936 11.70157 4.25638 0.034676 -0.090613 0.265360
10.63303 12.76465 0.51996 -0.074461 0.185973 0.391815
13.06868 14.16534 5.04679 0.008275 0.325737 -0.076741
13.97555 13.64550 2.53783 0.077538 -0.166186 0.277219
11.48191 13.19330 3.12113 0.062997 0.023888 -0.202440
12.84790 11.17728 6.86149 -0.192567 -0.116683 -0.069971
10.37841 10.84967 6.06759 0.352026 0.177588 0.195678
11.07723 10.39287 8.71503 -0.031125 0.087460 -0.239051
13.75845 11.71308 11.36609 0.211452 -0.310328 0.037665
11.03105 12.82883 7.78729 -0.065876 0.158515 0.405377
13.59607 14.07276 12.38186 -0.051001 -0.005438 -0.126445
14.24625 13.83596 9.78559 0.795873 0.107989 0.129481
11.81326 13.34529 10.39614 -0.055823 0.065364 -0.040452
10.27573 10.72850 13.47172 0.318040 0.127700 0.191677
0.79785 0.42177 6.13144 -0.292403 0.828016 0.060588
3.08816 1.67633 11.73390 0.830221 0.256913 -0.132801
3.16809 6.75763 6.73344 -0.060798 -0.532925 -0.061140
3.10690 11.66216 6.68413 0.245592 -1.282657 0.958037
3.03000 11.68163 13.99307 0.003123 -0.443770 0.509933
7.91267 1.75764 11.72522 1.187419 0.261595 -0.697763
6.69729 7.99650 2.98594 -0.031432 0.591913 0.482972
12.90618 1.84327 11.65815 0.481140 0.442917 0.011937
12.81837 11.71082 14.01640 0.763469 -0.897714 1.207250
0.83287 14.16558 6.60947 -0.543005 -0.358373 -0.104997
2.08427 1.63400 12.16605 -0.403293 0.461802 -0.140123
3.17854 7.77087 6.31287 -0.384099 0.351874 0.182213
2.94278 12.58108 6.17202 -0.447890 1.216241 -0.306748
2.77419 12.55579 13.40143 -0.380527 0.502380 0.015303
6.94729 1.74025 12.20456 -0.863895 0.452614 0.102107
6.84449 7.06115 2.45218 0.327738 -0.620160 0.100933
11.86870 1.70256 12.01424 -0.063884 0.380715 -0.156606
12.65555 12.61756 13.47741 -0.434387 1.077452 -0.275972
1.50724 0.30089 5.30132 -0.311255 0.293473 -0.222886
3.02048 0.96404 10.90095 0.149873 0.314303 -0.293659
3.87745 6.83440 7.57072 -0.269485 -0.201732 0.151403
3.84623 11.94097 7.46904 -0.575329 -0.224580 -0.078638
3.78740 12.07334 14.70145 -0.506763 -0.131760 0.041032
7.77433 1.05936 10.87427 0.210731 0.454382 0.019190
5.94368 7.73003 3.74763 0.474773 0.147999 0.087275
12.95175 1.21126 10.76958 0.178013 -0.032556 -0.363009
13.58189 12.01296 0.06511 -0.939895 -0.226821 -0.365104
-----------------------------------------------------------------------------------
total drift: -0.033836 0.090920 0.035316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1770.5161731776 eV
energy without entropy= -1770.6549993358 energy(sigma->0) = -1770.56244856
d Force = 0.2036404E-01[-0.254E-03, 0.410E-01] d Energy = 0.2011073E-01 0.253E-03
d Force = 0.1448699E+02[ 0.144E+02, 0.146E+02] d Ewald = 0.1448688E+02 0.111E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2419645E+00 (-0.3436858E+02)
number of electron 1152.0000057 magnetization
augmentation part 78.9940983 magnetization
free energy = -0.177075814596E+04 energy without entropy= -0.177090510361E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6562866E+00 (-0.7806414E+00)
number of electron 1152.0000054 magnetization
augmentation part 78.9897962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8991
0.8991
free energy = -0.177141443254E+04 energy without entropy= -0.177156541932E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7319517E-01 (-0.1739864E-01)
number of electron 1152.0000054 magnetization
augmentation part 78.9532513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
1.0562 1.7007
free energy = -0.177134123736E+04 energy without entropy= -0.177149141750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2913548E-01 (-0.1303909E-01)
number of electron 1152.0000054 magnetization
augmentation part 78.9596627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
1.9662 1.0360 0.7132
free energy = -0.177131210189E+04 energy without entropy= -0.177146468566E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2836006E-03 (-0.5904962E-02)
number of electron 1152.0000054 magnetization
augmentation part 78.9533652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
2.0923 0.9958 0.9958 0.4884
free energy = -0.177131238549E+04 energy without entropy= -0.177146223252E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.6105353E-03 (-0.9087744E-03)
number of electron 1152.0000054 magnetization
augmentation part 78.9511197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.2402 1.1517 1.1517 0.5825 0.5825
free energy = -0.177131177495E+04 energy without entropy= -0.177146228199E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1053945E-03 (-0.3705098E-03)
number of electron 1152.0000054 magnetization
augmentation part 78.9507620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
2.3932 1.2733 1.2733 0.6714 0.6714 0.5089
free energy = -0.177131166956E+04 energy without entropy= -0.177146233638E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1358284E-03 (-0.1122656E-03)
number of electron 1152.0000054 magnetization
augmentation part 78.9509896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
2.4658 1.3440 1.3440 0.9414 0.9414 0.4966 0.4966
free energy = -0.177131153373E+04 energy without entropy= -0.177146214526E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.9420198E-04 (-0.5193740E-04)
number of electron 1152.0000054 magnetization
augmentation part 78.9514883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1446
2.5656 1.6983 1.1607 1.0503 1.0503 0.5851 0.5851 0.4614
free energy = -0.177131143953E+04 energy without entropy= -0.177146217763E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3205946E-04 (-0.2173076E-04)
number of electron 1152.0000054 magnetization
augmentation part 78.9519142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
2.6485 1.7973 1.1447 0.9775 0.9775 0.6784 0.6784 0.4923 0.4923
free energy = -0.177131140747E+04 energy without entropy= -0.177146210238E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.9620751E-05 (-0.6268466E-05)
number of electron 1152.0000054 magnetization
augmentation part 78.9519142 magnetization
free energy = -0.177131139785E+04 energy without entropy= -0.177146213776E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.8175 2 -87.9079 3 -87.7579 4 -87.6858 5 -87.3769
6 -87.5413 7 -87.5736 8 -87.3488 9 -87.8449 10 -87.2653
11 -87.7186 12 -87.7264 13 -87.0477 14 -87.7150 15 -87.5391
16 -87.7771 17 -87.4258 18 -87.4469 19 -87.8592 20 -87.9691
21 -87.2450 22 -87.3139 23 -87.7404 24 -87.9324 25 -87.7632
26 -87.7740 27 -87.8811 28 -87.7568 29 -87.7568 30 -87.3816
31 -87.7135 32 -87.2462 33 -87.7708 34 -87.4581 35 -87.2783
36 -87.1728 37 -87.7641 38 -87.7380 39 -87.9178 40 -87.7593
41 -87.8058 42 -87.7059 43 -87.8837 44 -87.8066 45 -87.8602
46 -87.6742 47 -87.9357 48 -87.8882 49 -87.6916 50 -87.2670
51 -87.6465 52 -87.6075 53 -87.8170 54 -87.5253 55 -87.5998
56 -87.2740 57 -87.7694 58 -87.5271 59 -87.5747 60 -87.6209
61 -87.5478 62 -87.6643 63 -87.7679 64 -87.6595 65 -87.1934
66 -87.6738 67 -87.5917 68 -87.6321 69 -87.6848 70 -87.2551
71 -87.8490 72 -87.7867 73 -73.5662 74 -73.6165 75 -73.5755
76 -73.4920 77 -73.6755 78 -73.4759 79 -73.4124 80 -73.5355
81 -73.4711 82 -73.4751 83 -73.4897 84 -73.3365 85 -73.5426
86 -73.7667 87 -73.5978 88 -73.5288 89 -73.6074 90 -73.7709
91 -73.5107 92 -73.5614 93 -73.2057 94 -73.2658 95 -73.5210
96 -73.2233 97 -73.5789 98 -73.6972 99 -73.5942 100 -73.6527
101 -73.4846 102 -73.5289 103 -73.4872 104 -73.6068 105 -73.8811
106 -73.6443 107 -73.7679 108 -73.4975 109 -73.3993 110 -73.4717
111 -73.4806 112 -73.7416 113 -73.7757 114 -73.8046 115 -73.4762
116 -73.5704 117 -73.5420 118 -73.6344 119 -73.4473 120 -73.5189
121 -73.5968 122 -73.4981 123 -73.6470 124 -73.6932 125 -73.5950
126 -73.4179 127 -73.3701 128 -73.2984 129 -73.4800 130 -73.7663
131 -73.7431 132 -73.2915 133 -73.4200 134 -73.4182 135 -73.3876
136 -73.6148 137 -73.4082 138 -73.5453 139 -73.5370 140 -73.6031
141 -73.4765 142 -73.5649 143 -73.6734 144 -73.5518 145 -73.5014
146 -73.5848 147 -73.5793 148 -73.8178 149 -73.5604 150 -73.5094
151 -73.6986 152 -73.5933 153 -73.5770 154 -73.6847 155 -73.5944
156 -73.7839 157 -73.5114 158 -73.6741 159 -73.8193 160 -73.5183
161 -73.4551 162 -73.5236 163 -73.3198 164 -73.5176 165 -73.2438
166 -73.5048 167 -73.3256 168 -73.3520 169 -73.5432 170 -73.6103
171 -73.5228 172 -73.3365 173 -73.4001 174 -73.3459 175 -73.5453
176 -73.6862 177 -73.5434 178 -73.3834 179 -73.4451 180 -73.4865
181 -73.5691 182 -73.4665 183 -73.4359 184 -73.3487 185 -73.4875
186 -73.5609 187 -73.5048 188 -73.5064 189 -73.5554 190 -73.6277
191 -73.5201 192 -73.5435 193 -73.3751 194 -73.5150 195 -73.3733
196 -73.3242 197 -73.5737 198 -73.5842 199 -73.5335 200 -73.5638
201 -73.5650 202 -73.5124 203 -73.6174 204 -73.5834 205 -73.6357
206 -73.7451 207 -73.4041 208 -50.9248 209 -50.9999 210 -50.9082
211 -50.9116 212 -50.9365 213 -50.9205 214 -50.7979 215 -51.0397
216 -50.6364 217 -34.9879 218 -35.0044 219 -35.0095 220 -35.0990
221 -35.1518 222 -35.0022 223 -34.9805 224 -35.0423 225 -35.3528
226 -35.0734 227 -35.1174 228 -35.0822 229 -35.2436 230 -35.0898
231 -35.1358 232 -35.1413 233 -35.0475 234 -34.9486
E-fermi : 0.3599 XC(G=0): -8.4571 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1772 2.00000
2 -19.0431 2.00000
3 -19.0033 2.00000
4 -18.9657 2.00000
5 -18.9465 2.00000
6 -18.9158 2.00000
7 -18.9080 2.00000
8 -18.8573 2.00000
9 -18.8478 2.00000
10 -18.8097 2.00000
11 -18.7990 2.00000
12 -18.7847 2.00000
13 -18.7646 2.00000
14 -18.7444 2.00000
15 -18.7303 2.00000
16 -18.6997 2.00000
17 -18.6690 2.00000
18 -18.6570 2.00000
19 -18.6343 2.00000
20 -18.6221 2.00000
21 -18.5875 2.00000
22 -18.5793 2.00000
23 -18.5579 2.00000
24 -18.5567 2.00000
25 -18.5201 2.00000
26 -18.4849 2.00000
27 -18.4713 2.00000
28 -18.4133 2.00000
29 -18.3818 2.00000
30 -18.3520 2.00000
31 -18.3290 2.00000
32 -18.3136 2.00000
33 -18.3004 2.00000
34 -18.2556 2.00000
35 -18.2448 2.00000
36 -18.1979 2.00000
37 -18.1798 2.00000
38 -18.1633 2.00000
39 -18.1384 2.00000
40 -18.0805 2.00000
41 -18.0582 2.00000
42 -18.0336 2.00000
43 -17.9949 2.00000
44 -17.9549 2.00000
45 -17.9529 2.00000
46 -17.9265 2.00000
47 -17.8924 2.00000
48 -17.8594 2.00000
49 -17.8473 2.00000
50 -17.8338 2.00000
51 -17.8008 2.00000
52 -17.7740 2.00000
53 -17.7515 2.00000
54 -17.7411 2.00000
55 -17.7315 2.00000
56 -17.7139 2.00000
57 -17.7092 2.00000
58 -17.6964 2.00000
59 -17.6907 2.00000
60 -17.6477 2.00000
61 -17.6186 2.00000
62 -17.6110 2.00000
63 -17.5856 2.00000
64 -17.5694 2.00000
65 -17.5557 2.00000
66 -17.5309 2.00000
67 -17.5092 2.00000
68 -17.4453 2.00000
69 -17.4308 2.00000
70 -17.4173 2.00000
71 -17.4079 2.00000
72 -17.3807 2.00000
73 -17.3752 2.00000
74 -17.3581 2.00000
75 -17.3522 2.00000
76 -17.3378 2.00000
77 -17.3321 2.00000
78 -17.3263 2.00000
79 -17.3091 2.00000
80 -17.2954 2.00000
81 -17.2894 2.00000
82 -17.2816 2.00000
83 -17.2758 2.00000
84 -17.2633 2.00000
85 -17.2574 2.00000
86 -17.2539 2.00000
87 -17.2517 2.00000
88 -17.2406 2.00000
89 -17.2375 2.00000
90 -17.2344 2.00000
91 -17.2269 2.00000
92 -17.2221 2.00000
93 -17.2146 2.00000
94 -17.2123 2.00000
95 -17.2071 2.00000
96 -17.1996 2.00000
97 -17.1913 2.00000
98 -17.1849 2.00000
99 -17.1788 2.00000
100 -17.1755 2.00000
101 -17.1691 2.00000
102 -17.1666 2.00000
103 -17.1627 2.00000
104 -17.1598 2.00000
105 -17.1462 2.00000
106 -17.1408 2.00000
107 -17.1347 2.00000
108 -17.1306 2.00000
109 -17.1277 2.00000
110 -17.1260 2.00000
111 -17.1174 2.00000
112 -17.1141 2.00000
113 -17.1117 2.00000
114 -17.1038 2.00000
115 -17.1024 2.00000
116 -17.0957 2.00000
117 -17.0906 2.00000
118 -17.0787 2.00000
119 -17.0760 2.00000
120 -17.0687 2.00000
121 -17.0610 2.00000
122 -17.0561 2.00000
123 -17.0495 2.00000
124 -17.0458 2.00000
125 -17.0350 2.00000
126 -17.0157 2.00000
127 -17.0032 2.00000
128 -16.9878 2.00000
129 -16.9809 2.00000
130 -16.9711 2.00000
131 -16.9647 2.00000
132 -16.9353 2.00000
133 -16.8896 2.00000
134 -16.8781 2.00000
135 -16.8646 2.00000
136 -10.5071 2.00000
137 -10.4750 2.00000
138 -10.4143 2.00000
139 -10.3937 2.00000
140 -10.3535 2.00000
141 -10.3326 2.00000
142 -10.3301 2.00000
143 -10.3063 2.00000
144 -10.2959 2.00000
145 -9.1197 2.00000
146 -8.6922 2.00000
147 -8.6573 2.00000
148 -8.6175 2.00000
149 -8.5894 2.00000
150 -8.4857 2.00000
151 -8.4586 2.00000
152 -8.3520 2.00000
153 -8.3203 2.00000
154 -8.2722 2.00000
155 -8.2559 2.00000
156 -8.2297 2.00000
157 -8.2137 2.00000
158 -8.1504 2.00000
159 -8.1162 2.00000
160 -8.1104 2.00000
161 -8.0585 2.00000
162 -8.0452 2.00000
163 -8.0015 2.00000
164 -7.8857 2.00000
165 -7.8499 2.00000
166 -7.8241 2.00000
167 -7.7886 2.00000
168 -7.7748 2.00000
169 -7.7530 2.00000
170 -7.6841 2.00000
171 -7.6578 2.00000
172 -7.6247 2.00000
173 -7.5561 2.00000
174 -7.4867 2.00000
175 -7.4219 2.00000
176 -7.1938 2.00000
177 -7.1817 2.00000
178 -7.1497 2.00000
179 -7.1440 2.00000
180 -7.0933 2.00000
181 -7.0508 2.00000
182 -7.0448 2.00000
183 -7.0035 2.00000
184 -6.9386 2.00000
185 -6.8701 2.00000
186 -6.5979 2.00000
187 -6.5736 2.00000
188 -6.5608 2.00000
189 -6.5020 2.00000
190 -6.4683 2.00000
191 -6.4318 2.00000
192 -6.4086 2.00000
193 -6.4002 2.00000
194 -6.3682 2.00000
195 -6.3454 2.00000
196 -6.3229 2.00000
197 -6.2539 2.00000
198 -6.2045 2.00000
199 -6.1990 2.00000
200 -6.1746 2.00000
201 -6.1283 2.00000
202 -6.0648 2.00000
203 -6.0412 2.00000
204 -6.0180 2.00000
205 -5.9715 2.00000
206 -5.9490 2.00000
207 -5.9259 2.00000
208 -5.8681 2.00000
209 -5.8641 2.00000
210 -5.8237 2.00000
211 -5.7445 2.00000
212 -5.7380 2.00000
213 -5.6577 2.00000
214 -5.6449 2.00000
215 -5.6016 2.00000
216 -5.5903 2.00000
217 -5.4394 2.00000
218 -5.4156 2.00000
219 -5.3930 2.00000
220 -5.3515 2.00000
221 -5.3484 2.00000
222 -5.3278 2.00000
223 -5.3166 2.00000
224 -5.3004 2.00000
225 -5.2920 2.00000
226 -5.2715 2.00000
227 -5.2514 2.00000
228 -5.2413 2.00000
229 -5.2278 2.00000
230 -5.2193 2.00000
231 -5.2061 2.00000
232 -5.1993 2.00000
233 -5.1823 2.00000
234 -5.1653 2.00000
235 -5.1591 2.00000
236 -5.1403 2.00000
237 -5.1371 2.00000
238 -5.1343 2.00000
239 -5.1189 2.00000
240 -5.1008 2.00000
241 -5.0918 2.00000
242 -5.0841 2.00000
243 -5.0836 2.00000
244 -5.0758 2.00000
245 -5.0635 2.00000
246 -5.0622 2.00000
247 -5.0566 2.00000
248 -5.0487 2.00000
249 -5.0360 2.00000
250 -5.0266 2.00000
251 -5.0174 2.00000
252 -5.0118 2.00000
253 -5.0032 2.00000
254 -4.9973 2.00000
255 -4.9806 2.00000
256 -4.9675 2.00000
257 -4.9642 2.00000
258 -4.9555 2.00000
259 -4.9507 2.00000
260 -4.9373 2.00000
261 -4.9253 2.00000
262 -4.9125 2.00000
263 -4.8982 2.00000
264 -4.8963 2.00000
265 -4.8824 2.00000
266 -4.8742 2.00000
267 -4.8637 2.00000
268 -4.8563 2.00000
269 -4.8424 2.00000
270 -4.8384 2.00000
271 -4.8313 2.00000
272 -4.8105 2.00000
273 -4.7896 2.00000
274 -4.7616 2.00000
275 -4.7521 2.00000
276 -4.7344 2.00000
277 -4.7114 2.00000
278 -4.6677 2.00000
279 -4.6425 2.00000
280 -3.7309 2.00000
281 -3.6682 2.00000
282 -3.6287 2.00000
283 -3.6188 2.00000
284 -3.6103 2.00000
285 -3.5363 2.00000
286 -3.5230 2.00000
287 -3.5101 2.00000
288 -3.4677 2.00000
289 -3.4283 2.00000
290 -3.3671 2.00000
291 -3.3589 2.00000
292 -3.3462 2.00000
293 -3.2910 2.00000
294 -3.2858 2.00000
295 -3.2725 2.00000
296 -3.2214 2.00000
297 -3.1680 2.00000
298 -3.0602 2.00000
299 -3.0233 2.00000
300 -3.0182 2.00000
301 -3.0016 2.00000
302 -2.9937 2.00000
303 -2.9559 2.00000
304 -2.9375 2.00000
305 -2.9333 2.00000
306 -2.9155 2.00000
307 -2.8983 2.00000
308 -2.8802 2.00000
309 -2.8786 2.00000
310 -2.8686 2.00000
311 -2.8637 2.00000
312 -2.8520 2.00000
313 -2.8421 2.00000
314 -2.8298 2.00000
315 -2.8160 2.00000
316 -2.8076 2.00000
317 -2.7986 2.00000
318 -2.7777 2.00000
319 -2.7648 2.00000
320 -2.7433 2.00000
321 -2.7338 2.00000
322 -2.7190 2.00000
323 -2.7065 2.00000
324 -2.7001 2.00000
325 -2.6877 2.00000
326 -2.6687 2.00000
327 -2.6662 2.00000
328 -2.6434 2.00000
329 -2.6319 2.00000
330 -2.6173 2.00000
331 -2.6014 2.00000
332 -2.5855 2.00000
333 -2.5680 2.00000
334 -2.5579 2.00000
335 -2.5473 2.00000
336 -2.5329 2.00000
337 -2.5192 2.00000
338 -2.5117 2.00000
339 -2.5005 2.00000
340 -2.4826 2.00000
341 -2.4762 2.00000
342 -2.4712 2.00000
343 -2.4558 2.00000
344 -2.4418 2.00000
345 -2.4377 2.00000
346 -2.4192 2.00000
347 -2.4175 2.00000
348 -2.4106 2.00000
349 -2.3975 2.00000
350 -2.3958 2.00000
351 -2.3765 2.00000
352 -2.3720 2.00000
353 -2.3533 2.00000
354 -2.3369 2.00000
355 -2.3315 2.00000
356 -2.3300 2.00000
357 -2.3134 2.00000
358 -2.2993 2.00000
359 -2.2817 2.00000
360 -2.2738 2.00000
361 -2.2611 2.00000
362 -2.2433 2.00000
363 -2.2303 2.00000
364 -2.2172 2.00000
365 -2.2093 2.00000
366 -2.2057 2.00000
367 -2.1656 2.00000
368 -2.1592 2.00000
369 -2.1351 2.00000
370 -2.1241 2.00000
371 -2.1184 2.00000
372 -2.1088 2.00000
373 -2.0853 2.00000
374 -2.0763 2.00000
375 -2.0676 2.00000
376 -2.0533 2.00000
377 -2.0388 2.00000
378 -2.0307 2.00000
379 -2.0125 2.00000
380 -2.0024 2.00000
381 -1.9974 2.00000
382 -1.9920 2.00000
383 -1.9721 2.00000
384 -1.9686 2.00000
385 -1.9628 2.00000
386 -1.9567 2.00000
387 -1.9463 2.00000
388 -1.9388 2.00000
389 -1.9342 2.00000
390 -1.9143 2.00000
391 -1.9098 2.00000
392 -1.8980 2.00000
393 -1.8914 2.00000
394 -1.8810 2.00000
395 -1.8677 2.00000
396 -1.8619 2.00000
397 -1.8538 2.00000
398 -1.8405 2.00000
399 -1.8289 2.00000
400 -1.8273 2.00000
401 -1.8206 2.00000
402 -1.8118 2.00000
403 -1.8042 2.00000
404 -1.7883 2.00000
405 -1.7761 2.00000
406 -1.7619 2.00000
407 -1.7577 2.00000
408 -1.7507 2.00000
409 -1.7465 2.00000
410 -1.7300 2.00000
411 -1.7226 2.00000
412 -1.7170 2.00000
413 -1.7068 2.00000
414 -1.6945 2.00000
415 -1.6822 2.00000
416 -1.6729 2.00000
417 -1.6707 2.00000
418 -1.6534 2.00000
419 -1.6474 2.00000
420 -1.6424 2.00000
421 -1.6343 2.00000
422 -1.6117 2.00000
423 -1.6104 2.00000
424 -1.6086 2.00000
425 -1.5994 2.00000
426 -1.5904 2.00000
427 -1.5773 2.00000
428 -1.5694 2.00000
429 -1.5534 2.00000
430 -1.5363 2.00000
431 -1.5264 2.00000
432 -1.5241 2.00000
433 -1.5127 2.00000
434 -1.5081 2.00000
435 -1.5031 2.00000
436 -1.4895 2.00000
437 -1.4782 2.00000
438 -1.4651 2.00000
439 -1.4625 2.00000
440 -1.4375 2.00000
441 -1.4208 2.00000
442 -1.4118 2.00000
443 -1.3981 2.00000
444 -1.3917 2.00000
445 -1.3762 2.00000
446 -1.3659 2.00000
447 -1.3585 2.00000
448 -1.3486 2.00000
449 -1.3388 2.00000
450 -1.3341 2.00000
451 -1.3192 2.00000
452 -1.3139 2.00000
453 -1.2978 2.00000
454 -1.2901 2.00000
455 -1.2792 2.00000
456 -1.2717 2.00000
457 -1.2654 2.00000
458 -1.2613 2.00000
459 -1.2495 2.00000
460 -1.2386 2.00000
461 -1.2257 2.00000
462 -1.2036 2.00000
463 -1.2023 2.00000
464 -1.1893 2.00000
465 -1.1854 2.00000
466 -1.1744 2.00000
467 -1.1615 2.00000
468 -1.1512 2.00000
469 -1.1446 2.00000
470 -1.1266 2.00000
471 -1.1170 2.00000
472 -1.1030 2.00000
473 -1.0800 2.00000
474 -1.0763 2.00000
475 -1.0744 2.00000
476 -1.0621 2.00000
477 -1.0429 2.00000
478 -1.0360 2.00000
479 -1.0209 2.00000
480 -0.9987 2.00000
481 -0.9952 2.00000
482 -0.9812 2.00000
483 -0.9743 2.00000
484 -0.9565 2.00000
485 -0.9417 2.00000
486 -0.9302 2.00000
487 -0.9193 2.00000
488 -0.9043 2.00000
489 -0.9002 2.00000
490 -0.8926 2.00000
491 -0.8763 2.00000
492 -0.8649 2.00000
493 -0.8590 2.00000
494 -0.8473 2.00000
495 -0.8346 2.00000
496 -0.8284 2.00000
497 -0.8277 2.00000
498 -0.8109 2.00000
499 -0.8039 2.00000
500 -0.7984 2.00000
501 -0.7894 2.00000
502 -0.7803 2.00000
503 -0.7620 2.00000
504 -0.7524 2.00000
505 -0.7477 2.00000
506 -0.7326 2.00000
507 -0.7279 2.00000
508 -0.7142 2.00000
509 -0.7108 2.00000
510 -0.7018 2.00000
511 -0.6994 2.00000
512 -0.6825 2.00000
513 -0.6761 2.00000
514 -0.6631 2.00000
515 -0.6529 2.00000
516 -0.6422 2.00000
517 -0.6338 2.00000
518 -0.6271 2.00000
519 -0.6119 2.00000
520 -0.6050 2.00000
521 -0.5975 2.00000
522 -0.5857 2.00000
523 -0.5800 2.00000
524 -0.5691 2.00000
525 -0.5595 2.00000
526 -0.5434 2.00000
527 -0.5411 2.00000
528 -0.5205 2.00000
529 -0.5100 2.00000
530 -0.5074 2.00000
531 -0.4922 2.00000
532 -0.4625 2.00000
533 -0.4459 2.00000
534 -0.4413 2.00000
535 -0.4301 2.00000
536 -0.4178 2.00000
537 -0.4104 2.00000
538 -0.4043 2.00000
539 -0.3873 2.00000
540 -0.3837 2.00000
541 -0.3798 2.00000
542 -0.3614 2.00000
543 -0.3478 2.00001
544 -0.3295 2.00001
545 -0.3278 2.00001
546 -0.3229 2.00002
547 -0.3053 2.00003
548 -0.2973 2.00003
549 -0.2911 2.00004
550 -0.2615 2.00010
551 -0.2564 2.00012
552 -0.2445 2.00016
553 -0.2430 2.00017
554 -0.2359 2.00021
555 -0.2171 2.00035
556 -0.2017 2.00052
557 -0.1932 2.00065
558 -0.1785 2.00094
559 -0.1722 2.00110
560 -0.1377 2.00244
561 -0.1293 2.00293
562 -0.1040 2.00499
563 -0.0915 2.00639
564 -0.0836 2.00744
565 -0.0606 2.01132
566 -0.0356 2.01717
567 0.0320 2.04250
568 0.0832 2.06471
569 0.1109 2.07079
570 0.1382 2.06609
571 0.1404 2.06507
572 0.1849 2.01379
573 0.1875 2.00857
574 0.1995 1.98122
575 0.2235 1.90691
576 0.2630 1.72318
577 5.5990 -0.00000
578 6.5639 0.00000
579 6.6307 0.00000
580 6.6580 0.00000
581 6.6836 0.00000
582 6.7429 0.00000
583 6.7993 0.00000
584 7.1984 0.00000
585 7.2384 0.00000
586 7.3199 0.00000
587 7.3464 0.00000
588 7.3561 0.00000
589 7.3773 0.00000
590 7.4073 0.00000
591 7.4417 0.00000
592 7.4527 0.00000
593 7.4836 0.00000
594 7.5381 0.00000
595 7.5700 0.00000
596 7.8033 0.00000
597 7.8747 0.00000
598 7.8850 0.00000
599 7.9190 0.00000
600 7.9612 0.00000
601 7.9671 0.00000
602 7.9864 0.00000
603 8.0226 0.00000
604 8.0321 0.00000
605 8.0992 0.00000
606 8.1139 0.00000
607 8.1724 0.00000
608 8.1789 0.00000
609 8.2274 0.00000
610 8.2394 0.00000
611 8.2643 0.00000
612 8.2776 0.00000
613 8.2976 0.00000
614 8.3082 0.00000
615 8.3518 0.00000
616 8.3736 0.00000
617 8.3995 0.00000
618 8.4197 0.00000
619 8.4387 0.00000
620 8.4776 0.00000
621 8.4960 0.00000
622 8.5211 0.00000
623 8.5370 0.00000
624 8.5602 0.00000
625 8.5772 0.00000
626 8.5938 0.00000
627 8.6078 0.00000
628 8.6474 0.00000
629 8.6639 0.00000
630 8.6858 0.00000
631 8.6963 0.00000
632 8.7114 0.00000
633 8.7360 0.00000
634 8.7466 0.00000
635 8.7873 0.00000
636 8.8166 0.00000
637 8.8305 0.00000
638 8.8637 0.00000
639 8.8793 0.00000
640 8.9036 0.00000
641 8.9104 0.00000
642 8.9337 0.00000
643 8.9487 0.00000
644 8.9757 0.00000
645 8.9917 0.00000
646 8.9994 0.00000
647 9.0141 0.00000
648 9.0476 0.00000
649 9.0622 0.00000
650 9.0776 0.00000
651 9.0974 0.00000
652 9.1361 0.00000
653 9.1458 0.00000
654 9.1560 0.00000
655 9.1612 0.00000
656 9.1688 0.00000
657 9.1887 0.00000
658 9.2167 0.00000
659 9.2271 0.00000
660 9.2346 0.00000
661 9.2601 0.00000
662 9.2778 0.00000
663 9.2818 0.00000
664 9.2910 0.00000
665 9.3119 0.00000
666 9.3212 0.00000
667 9.3489 0.00000
668 9.3761 0.00000
669 9.3814 0.00000
670 9.3954 0.00000
671 9.4142 0.00000
672 9.4266 0.00000
673 9.4390 0.00000
674 9.4525 0.00000
675 9.4706 0.00000
676 9.4923 0.00000
677 9.4966 0.00000
678 9.5191 0.00000
679 9.5304 0.00000
680 9.5419 0.00000
681 9.5748 0.00000
682 9.5813 0.00000
683 9.5925 0.00000
684 9.6066 0.00000
685 9.6132 0.00000
686 9.6297 0.00000
687 9.6335 0.00000
688 9.6530 0.00000
689 9.6696 0.00000
690 9.6820 0.00000
691 9.6896 0.00000
692 9.6942 0.00000
693 9.7153 0.00000
694 9.7281 0.00000
695 9.7543 0.00000
696 9.7728 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.908 26.384 0.001 -0.003 -0.001 0.002 -0.005 -0.001
26.384 36.820 0.001 -0.004 -0.001 0.002 -0.008 -0.002
0.001 0.001 4.235 -0.000 0.000 7.897 -0.000 0.000
-0.003 -0.004 -0.000 4.236 -0.000 -0.000 7.897 -0.000
-0.001 -0.001 0.000 -0.000 4.235 0.000 -0.000 7.896
0.002 0.002 7.897 -0.000 0.000 14.735 -0.001 0.001
-0.005 -0.008 -0.000 7.897 -0.000 -0.001 14.735 -0.000
-0.001 -0.002 0.000 -0.000 7.896 0.001 -0.000 14.733
total augmentation occupancy for first ion, spin component: 1
12.821 -6.759 0.158 0.157 0.170 -0.059 -0.063 -0.068
-6.759 3.698 -0.107 -0.083 -0.106 0.037 0.034 0.041
0.158 -0.107 5.895 0.050 -0.293 -1.932 -0.017 0.113
0.157 -0.083 0.050 6.227 -0.093 -0.017 -2.070 0.030
0.170 -0.106 -0.293 -0.093 5.625 0.112 0.029 -1.831
-0.059 0.037 -1.932 -0.017 0.112 0.653 0.007 -0.043
-0.063 0.034 -0.017 -2.070 0.029 0.007 0.708 -0.011
-0.068 0.041 0.113 0.030 -1.831 -0.043 -0.011 0.615
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13853.25534-13553.24008-11370.18279 182.05295 365.25238 193.10743
Hartree 9316.33133 9429.73974 9914.33417 78.02964 181.89974 80.77966
E(xc) -5299.23360 -5298.54380 -5295.23570 0.35912 0.30431 0.11370
Local -12278.84855-12657.21817-15127.00982 -249.24254 -523.33872 -256.83880
n-local -1146.64017 -1151.83183 -1075.02126 2.90563 2.99491 2.30347
augment 586.01584 585.11466 566.36871 -0.66777 -1.61950 -1.10258
Kinetic 21199.27782 21162.61551 20811.05564 -19.06748 -36.27805 -23.09639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -47.7066776 -54.7179705 -147.0450687 -5.6304494 -10.7849280 -4.7335094
in kB -23.9302312 -27.4471783 -73.7595378 -2.8242997 -5.4098469 -2.3743840
external PRESSURE = -41.7123157 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.353E+01 -.196E+02 0.142E+02 -.314E+01 0.194E+02 -.130E+02 -.374E+00 0.130E+00 -.108E+01 -.249E-02 -.491E-02 -.192E-02
0.933E+01 -.621E+01 -.400E+01 -.924E+01 0.807E+01 0.469E+01 -.295E+00 -.150E+01 -.491E+00 -.335E-02 -.430E-02 -.641E-03
0.154E+02 -.957E+01 0.997E+01 -.144E+02 0.864E+01 -.888E+01 -.837E+00 0.729E+00 -.991E+00 0.725E-03 0.203E-02 -.474E-02
0.408E+01 -.185E-01 -.436E+01 -.571E+01 0.299E+00 0.514E+01 0.169E+01 -.108E+00 -.536E+00 -.632E-03 0.279E-02 -.407E-03
0.391E+02 -.218E+02 0.401E+02 -.411E+02 0.191E+02 -.430E+02 0.238E+01 0.289E+01 0.253E+01 -.272E-02 -.124E-02 0.307E-02
0.915E+01 -.439E+02 0.360E+02 -.114E+02 0.477E+02 -.401E+02 0.194E+01 -.356E+01 0.425E+01 -.194E-02 -.624E-02 0.131E-02
0.140E+02 0.187E+02 0.193E+02 -.126E+02 -.172E+02 -.169E+02 -.115E+01 -.152E+01 -.276E+01 -.103E-02 0.324E-02 0.966E-03
-.135E+02 0.569E+02 -.234E+02 0.106E+02 -.599E+02 0.247E+02 0.320E+01 0.321E+01 -.140E+01 -.768E-03 0.688E-02 0.159E-02
-.950E+01 0.134E+02 -.507E+01 0.759E+01 -.128E+02 0.393E+01 0.161E+01 -.104E+01 0.109E+01 0.412E-02 0.688E-02 -.488E-02
0.559E+02 0.445E+01 -.444E+02 -.570E+02 -.336E+01 0.478E+02 0.121E+01 -.115E+01 -.346E+01 0.132E-02 0.782E-02 0.262E-02
0.202E+02 -.334E+00 0.849E+01 -.187E+02 0.608E+00 -.743E+01 -.171E+01 -.154E+00 -.115E+01 0.861E-02 0.488E-02 -.539E-02
0.493E+01 -.541E+01 -.650E+01 -.590E+01 0.422E+01 0.560E+01 0.884E+00 0.112E+01 0.730E+00 0.208E-02 0.530E-02 -.412E-02
-.705E+02 0.182E+02 0.248E+02 0.720E+02 -.167E+02 -.262E+02 -.181E+01 -.178E+01 0.141E+01 0.247E-02 0.511E-02 0.448E-02
0.132E+02 0.193E+02 -.783E+01 -.122E+02 -.196E+02 0.669E+01 -.857E+00 0.244E+00 0.119E+01 -.241E-02 0.989E-02 -.324E-02
-.267E+01 -.408E+00 -.159E+01 0.278E+01 0.131E+00 0.466E+00 0.496E-01 0.560E+00 0.662E+00 0.696E-02 -.319E-03 0.521E-02
0.123E+02 -.642E+01 -.161E+01 -.121E+02 0.492E+01 0.176E+01 -.149E+00 0.143E+01 0.117E+00 0.226E-02 0.430E-02 0.265E-02
-.393E+02 0.990E+01 0.229E+02 0.444E+02 -.878E+01 -.240E+02 -.539E+01 -.152E+01 0.972E+00 0.694E-02 -.968E-03 -.295E-02
0.328E+02 0.877E+01 -.350E+02 -.358E+02 -.532E+01 0.387E+02 0.306E+01 -.332E+01 -.383E+01 0.365E-03 -.342E-02 -.448E-03
-.439E+01 0.756E+01 -.929E+01 0.314E+01 -.630E+01 0.820E+01 0.122E+01 -.100E+01 0.127E+01 0.237E-02 -.655E-02 -.454E-02
0.262E+02 -.787E+01 -.153E+02 -.243E+02 0.585E+01 0.127E+02 -.193E+01 0.194E+01 0.256E+01 -.235E-02 -.696E-02 -.425E-02
-.473E+02 0.107E+02 0.280E+02 0.517E+02 -.934E+01 -.285E+02 -.462E+01 -.150E+01 0.696E+00 0.402E-02 -.338E-02 0.328E-02
0.427E+02 0.110E+02 -.400E+02 -.447E+02 -.755E+01 0.425E+02 0.195E+01 -.356E+01 -.238E+01 -.731E-03 -.479E-02 0.211E-02
-.348E+01 -.469E+01 -.815E+01 0.196E+01 0.596E+01 0.678E+01 0.161E+01 -.139E+01 0.133E+01 0.210E-02 -.362E-02 0.276E-02
0.138E+02 -.167E+02 -.113E+02 -.125E+02 0.142E+02 0.934E+01 -.122E+01 0.229E+01 0.229E+01 -.133E-02 -.111E-01 0.441E-02
0.625E+01 -.232E+02 0.196E+02 -.490E+01 0.228E+02 -.179E+02 -.156E+01 0.882E-01 -.186E+01 -.796E-03 -.404E-02 -.172E-02
-.164E+02 -.305E+01 0.200E+01 0.154E+02 0.339E+01 -.129E+01 0.829E+00 -.288E+00 -.664E+00 0.196E-02 -.526E-03 -.271E-03
0.537E+01 -.595E+01 0.140E+02 -.510E+01 0.501E+01 -.136E+02 -.996E-01 0.464E+00 -.565E+00 -.994E-03 0.466E-02 -.308E-02
-.196E+01 0.719E+01 0.123E+02 0.219E+01 -.635E+01 -.109E+02 -.154E+00 -.684E+00 -.147E+01 -.201E-03 0.364E-02 0.861E-03
0.113E+02 -.148E+02 -.798E+00 -.943E+01 0.145E+02 0.161E+01 -.204E+01 0.102E+00 -.974E+00 -.152E-02 0.717E-03 0.270E-02
-.129E+00 -.473E+02 0.466E+02 -.234E+01 0.497E+02 -.498E+02 0.208E+01 -.226E+01 0.313E+01 0.172E-02 -.408E-02 0.123E-02
0.186E+02 0.949E+01 -.119E+01 -.174E+02 -.916E+01 0.204E+01 -.115E+01 -.345E+00 -.696E+00 -.194E-02 0.757E-02 0.113E-02
-.724E+01 0.646E+02 -.269E+02 0.530E+01 -.678E+02 0.276E+02 0.207E+01 0.337E+01 -.850E+00 0.128E-02 0.410E-02 0.316E-03
-.570E+01 0.122E+02 -.105E+02 0.573E+01 -.114E+02 0.859E+01 -.348E+00 -.801E+00 0.205E+01 -.635E-02 0.752E-02 -.295E-02
0.145E+02 0.414E+01 -.563E+01 -.119E+02 -.441E+01 0.386E+01 -.255E+01 0.334E+00 0.184E+01 -.303E-02 0.508E-02 0.363E-02
-.223E+02 0.807E+01 -.343E+02 0.253E+02 -.100E+02 0.381E+02 -.316E+01 0.173E+01 -.388E+01 -.627E-02 0.345E-02 -.270E-02
0.505E+02 -.131E+02 0.259E+02 -.540E+02 0.109E+02 -.274E+02 0.393E+01 0.223E+01 0.172E+01 -.818E-02 -.190E-02 0.208E-02
0.335E+00 0.139E+02 -.906E+01 -.594E+00 -.136E+02 0.758E+01 -.210E-01 -.513E+00 0.171E+01 -.395E-03 0.789E-02 0.300E-02
-.953E+01 0.115E+02 -.810E+01 0.939E+01 -.124E+02 0.799E+01 -.191E+00 0.925E+00 0.191E+00 -.346E-02 0.368E-02 -.498E-02
0.594E+01 0.327E+01 -.268E+00 -.583E+01 -.295E+01 0.828E-01 -.927E-02 -.415E+00 -.409E-01 -.282E-02 0.846E-03 0.588E-02
0.983E+00 0.856E+01 -.475E+01 -.301E+00 -.831E+01 0.452E+01 -.424E+00 -.194E+00 0.569E+00 -.806E-02 0.347E-02 -.296E-02
0.629E+01 -.430E+01 -.331E+01 -.496E+01 0.274E+01 0.313E+01 -.137E+01 0.127E+01 -.510E-02 -.713E-02 -.386E-02 -.491E-02
-.633E+01 0.704E+01 0.106E+02 0.568E+01 -.707E+01 -.101E+02 0.652E+00 -.330E+00 -.627E+00 -.528E-02 -.328E-02 0.392E-02
-.101E+02 0.143E+02 -.180E+01 0.837E+01 -.116E+02 0.190E+01 0.175E+01 -.245E+01 0.131E-01 -.327E-02 -.888E-02 -.502E-02
0.154E+02 -.411E+01 -.170E+02 -.132E+02 0.344E+01 0.150E+02 -.207E+01 0.821E+00 0.235E+01 -.289E-02 -.360E-02 -.449E-02
0.148E+02 -.492E+00 0.539E+00 -.130E+02 0.190E+00 -.891E+00 -.191E+01 0.344E+00 0.285E+00 -.356E-02 -.847E-02 0.404E-02
-.171E+02 0.690E+01 0.681E+00 0.169E+02 -.723E+01 0.263E-01 0.153E+00 0.202E+00 -.663E+00 -.801E-02 -.576E-03 -.174E-02
-.983E+01 -.192E+01 -.331E+01 0.878E+01 0.338E+01 0.285E+01 0.890E+00 -.154E+01 0.412E+00 -.208E-02 -.891E-02 0.396E-02
0.143E+01 -.143E+02 -.764E+00 0.753E-01 0.133E+02 0.903E+00 -.151E+01 0.114E+01 0.139E+00 -.248E-02 -.702E-02 0.355E-02
0.995E+00 -.169E+02 0.140E+02 0.573E+00 0.168E+02 -.131E+02 -.205E+01 0.975E-01 -.776E+00 0.188E-02 -.358E-02 -.314E-02
-.650E+02 -.104E+02 -.208E+02 0.679E+02 0.875E+01 0.220E+02 -.335E+01 0.194E+01 -.137E+01 0.220E-02 -.283E-02 0.375E-03
-.645E+00 -.139E+02 0.543E+01 0.120E+01 0.126E+02 -.567E+01 -.446E+00 0.123E+01 0.717E+00 0.253E-03 -.168E-02 -.251E-02
-.230E+02 0.785E+01 0.177E+01 0.211E+02 -.762E+01 -.784E+00 0.199E+01 -.560E-01 -.846E+00 0.202E-02 -.142E-02 0.854E-04
-.697E+01 -.116E+02 -.202E+01 0.816E+01 0.114E+02 0.257E+01 -.117E+01 0.135E+00 -.752E+00 0.262E-02 0.126E-02 0.307E-02
-.680E+01 -.567E+02 0.458E+02 0.414E+01 0.586E+02 -.484E+02 0.235E+01 -.183E+01 0.262E+01 0.122E-02 -.212E-02 0.812E-03
0.416E+01 0.216E+02 -.475E+00 -.346E+01 -.207E+02 0.187E+01 -.938E+00 -.112E+01 -.149E+01 0.145E-02 0.283E-02 0.544E-03
-.189E+02 0.647E+02 -.187E+02 0.166E+02 -.681E+02 0.204E+02 0.266E+01 0.361E+01 -.169E+01 0.221E-02 0.152E-02 0.703E-04
-.945E+01 0.110E+02 -.469E+01 0.886E+01 -.978E+01 0.413E+01 0.560E+00 -.124E+01 0.619E+00 0.136E-02 -.107E-02 -.494E-02
-.617E+01 0.407E+01 -.336E+01 0.795E+01 -.576E+01 0.260E+01 -.167E+01 0.180E+01 0.767E+00 0.247E-02 0.226E-02 0.448E-02
0.365E+00 -.337E+01 0.108E+02 -.255E+00 0.317E+01 -.104E+02 -.161E+00 0.511E+00 -.698E+00 -.177E-02 0.143E-02 0.113E-05
-.134E+02 0.500E+01 0.104E+02 0.126E+02 -.544E+01 -.969E+01 0.818E+00 0.342E+00 -.697E+00 0.525E-02 0.995E-03 0.387E-03
-.238E+02 0.427E+01 -.126E+02 0.221E+02 -.487E+01 0.107E+02 0.182E+01 0.645E+00 0.180E+01 -.193E-02 0.152E-02 0.326E-02
0.378E+00 0.336E+01 -.813E+01 0.390E+00 -.516E+01 0.779E+01 -.106E+01 0.165E+01 0.363E+00 0.626E-02 0.186E-02 -.455E-02
-.374E+01 -.289E+01 -.777E+01 0.355E+01 0.283E+01 0.736E+01 0.204E+00 0.679E-01 0.296E+00 -.324E-02 -.116E-02 0.322E-02
0.284E+01 0.495E+01 -.111E+02 -.223E+01 -.466E+01 0.110E+02 -.409E+00 -.114E+00 0.375E+00 0.409E-02 0.359E-03 -.103E-02
-.542E+02 0.174E+02 0.224E+02 0.586E+02 -.153E+02 -.235E+02 -.451E+01 -.202E+01 0.982E+00 0.881E-03 0.537E-02 -.556E-02
-.227E+02 -.877E+00 0.569E+01 0.216E+02 0.322E+00 -.543E+01 0.128E+01 0.715E+00 -.276E+00 0.463E-02 0.914E-03 0.182E-02
-.191E+02 -.167E+01 -.136E+01 0.177E+02 0.157E+01 0.506E+00 0.150E+01 0.203E+00 0.862E+00 0.919E-03 -.125E-02 -.465E-02
0.508E+01 0.110E+01 -.295E+01 -.353E+01 -.199E+00 0.309E+01 -.158E+01 -.915E+00 0.142E+00 0.468E-02 0.563E-03 -.358E-02
0.113E+01 -.372E+00 -.242E+01 -.867E-01 0.110E+01 0.243E+01 -.117E+01 -.939E+00 -.108E+00 -.186E-03 -.236E-02 0.390E-02
0.203E+02 -.138E+01 -.336E+02 -.234E+02 0.309E+01 0.378E+02 0.266E+01 -.144E+01 -.441E+01 0.697E-02 0.228E-03 0.140E-02
-.918E+01 -.123E+02 -.109E+02 0.843E+01 0.127E+02 0.977E+01 0.667E+00 -.577E+00 0.138E+01 0.160E-02 -.235E-02 0.317E-02
0.162E+02 -.762E+01 -.165E+01 -.140E+02 0.689E+01 0.104E+01 -.213E+01 0.123E+01 0.678E+00 0.221E-02 -.214E-02 0.282E-02
0.132E+02 -.682E+02 -.713E+02 -.149E+02 0.819E+02 0.890E+02 0.164E+01 -.139E+02 -.179E+02 -.164E-02 -.112E-01 -.336E-02
0.211E+02 0.249E+02 0.488E+02 -.226E+02 -.372E+02 -.634E+02 0.171E+01 0.122E+02 0.148E+02 -.379E-02 -.472E-02 -.545E-03
-.218E+01 -.525E+02 0.863E+02 0.463E+01 0.639E+02 -.101E+03 -.250E+01 -.114E+02 0.152E+02 -.157E-02 0.176E-03 -.490E-02
0.357E+02 0.346E+02 -.107E+03 -.360E+02 -.465E+02 0.124E+03 0.229E+00 0.118E+02 -.174E+02 0.401E-03 0.891E-02 0.162E-02
0.576E+02 -.172E+01 0.820E+02 -.707E+02 0.254E+01 -.983E+02 0.133E+02 -.832E+00 0.164E+02 -.115E-02 0.578E-02 -.391E-02
0.601E+02 0.132E+02 -.837E+02 -.744E+02 -.176E+02 0.101E+03 0.141E+02 0.448E+01 -.172E+02 -.157E-02 0.231E-02 -.401E-02
-.431E+01 -.658E+02 -.630E+02 0.166E+02 0.743E+02 0.781E+02 -.124E+02 -.852E+01 -.153E+02 -.475E-02 -.329E-02 0.100E-02
-.207E+02 -.801E+02 -.505E+02 0.310E+02 0.916E+02 0.656E+02 -.101E+02 -.114E+02 -.151E+02 -.272E-02 -.301E-02 0.258E-02
0.228E+02 -.291E+02 0.756E+02 -.246E+02 0.379E+02 -.875E+02 0.158E+01 -.864E+01 0.121E+02 -.234E-02 0.437E-02 0.493E-02
-.140E+01 0.959E+02 -.755E+02 0.484E+01 -.109E+03 0.911E+02 -.359E+01 0.128E+02 -.157E+02 -.232E-02 0.129E-01 -.102E-02
0.528E+02 0.394E+02 0.458E+02 -.637E+02 -.448E+02 -.584E+02 0.107E+02 0.525E+01 0.128E+02 -.290E-02 0.109E-01 0.247E-02
0.390E+02 0.282E+01 -.773E+02 -.499E+02 0.199E+01 0.942E+02 0.111E+02 -.477E+01 -.170E+02 -.304E-02 0.844E-02 0.710E-03
-.414E+02 -.107E+02 -.390E+02 0.542E+02 0.547E+01 0.553E+02 -.126E+02 0.507E+01 -.167E+02 -.249E-02 -.101E-01 -.117E-02
-.201E+02 -.348E+02 0.927E+02 0.313E+02 0.346E+02 -.107E+03 -.113E+02 0.124E+00 0.143E+02 -.603E-03 -.569E-02 0.144E-02
-.932E+01 -.220E+02 -.473E+02 0.141E+02 0.323E+02 0.601E+02 -.480E+01 -.101E+02 -.132E+02 0.455E-02 0.106E-01 -.779E-02
0.113E+02 0.667E+02 0.534E+02 -.740E+01 -.809E+02 -.701E+02 -.374E+01 0.139E+02 0.169E+02 0.129E-02 0.111E-01 -.163E-02
0.276E+02 -.414E+02 0.689E+02 -.326E+02 0.536E+02 -.852E+02 0.503E+01 -.122E+02 0.166E+02 0.111E-01 0.997E-02 -.742E-02
0.345E+02 0.177E+02 -.836E+02 -.382E+02 -.279E+02 0.987E+02 0.385E+01 0.106E+02 -.150E+02 0.177E-02 0.246E-02 -.121E-02
0.400E+02 -.425E+02 0.767E+02 -.535E+02 0.528E+02 -.935E+02 0.137E+02 -.104E+02 0.167E+02 -.122E-02 0.726E-02 -.820E-02
0.588E+02 0.471E+02 -.839E+02 -.722E+02 -.590E+02 0.100E+03 0.134E+02 0.121E+02 -.162E+02 0.755E-02 0.688E-02 -.765E-02
-.935E+02 0.649E+02 0.659E+02 0.107E+03 -.772E+02 -.807E+02 -.136E+02 0.125E+02 0.148E+02 0.485E-02 0.527E-02 0.813E-02
-.336E+02 -.146E+02 -.276E+02 0.377E+02 0.254E+02 0.405E+02 -.402E+01 -.108E+02 -.133E+02 0.172E-02 0.942E-02 0.558E-02
0.528E+01 0.635E+02 0.720E+02 -.314E+01 -.768E+02 -.895E+02 -.214E+01 0.133E+02 0.177E+02 -.473E-03 0.158E-01 -.179E-02
0.290E+02 -.204E+02 0.815E+02 -.427E+02 0.292E+02 -.987E+02 0.138E+02 -.868E+01 0.175E+02 0.652E-02 0.314E-02 0.815E-02
0.514E+02 0.233E+02 -.906E+02 -.585E+02 -.344E+02 0.107E+03 0.711E+01 0.112E+02 -.169E+02 0.195E-02 0.245E-02 0.174E-02
0.564E+02 -.298E+02 0.715E+02 -.689E+02 0.388E+02 -.862E+02 0.126E+02 -.910E+01 0.147E+02 0.382E-03 0.259E-02 0.805E-02
0.426E+02 0.480E+02 -.618E+02 -.539E+02 -.605E+02 0.748E+02 0.114E+02 0.126E+02 -.129E+02 0.892E-02 0.295E-02 0.652E-02
-.282E+02 -.139E+02 -.653E+02 0.416E+02 0.227E+02 0.787E+02 -.137E+02 -.894E+01 -.134E+02 -.196E-03 0.153E-01 -.624E-02
-.427E+02 0.453E+02 0.646E+02 0.561E+02 -.525E+02 -.809E+02 -.133E+02 0.736E+01 0.166E+02 0.105E-01 0.801E-02 -.417E-02
-.216E+02 -.436E+02 -.477E+02 0.271E+02 0.558E+02 0.636E+02 -.549E+01 -.122E+02 -.161E+02 0.113E-01 0.423E-02 -.833E-02
-.837E+01 0.656E+02 0.543E+02 0.148E+02 -.785E+02 -.724E+02 -.633E+01 0.130E+02 0.184E+02 -.249E-02 -.724E-02 -.573E-02
0.296E+02 -.154E+02 0.669E+02 -.387E+02 0.237E+02 -.818E+02 0.913E+01 -.827E+01 0.149E+02 0.782E-02 -.835E-02 -.478E-02
0.706E+01 0.254E+02 -.617E+02 -.611E+01 -.365E+02 0.745E+02 -.110E+01 0.108E+02 -.131E+02 -.564E-02 -.123E-01 -.466E-02
0.723E+02 -.261E+02 0.761E+02 -.880E+02 0.334E+02 -.964E+02 0.158E+02 -.732E+01 0.206E+02 -.584E-02 -.139E-01 -.683E-02
0.543E+02 0.356E+02 -.760E+02 -.662E+02 -.439E+02 0.914E+02 0.119E+02 0.850E+01 -.155E+02 0.296E-03 -.908E-02 -.742E-02
-.789E+02 0.323E+02 0.716E+02 0.922E+02 -.404E+02 -.860E+02 -.136E+02 0.835E+01 0.144E+02 0.691E-02 -.120E-02 0.829E-03
-.527E+02 -.362E+02 -.396E+02 0.622E+02 0.451E+02 0.541E+02 -.958E+01 -.897E+01 -.145E+02 0.852E-02 -.658E-02 0.101E-01
-.196E+02 0.609E+02 0.765E+02 0.282E+02 -.760E+02 -.969E+02 -.862E+01 0.153E+02 0.204E+02 0.226E-03 -.162E-01 0.703E-02
0.406E+02 -.163E+02 0.570E+02 -.529E+02 0.225E+02 -.687E+02 0.123E+02 -.610E+01 0.120E+02 0.346E-02 -.566E-02 0.238E-02
-.321E+02 -.409E+01 -.489E+02 0.420E+02 -.834E+01 0.611E+02 -.101E+02 0.121E+02 -.126E+02 -.324E-02 -.191E-01 0.321E-02
0.517E+02 -.494E+02 0.629E+02 -.665E+02 0.586E+02 -.802E+02 0.150E+02 -.917E+01 0.173E+02 -.465E-02 -.143E-01 0.585E-02
0.624E+02 0.296E+02 -.799E+02 -.757E+02 -.384E+02 0.962E+02 0.133E+02 0.888E+01 -.164E+02 0.265E-02 -.130E-01 0.677E-02
-.487E+02 0.608E+02 0.426E+02 0.625E+02 -.743E+02 -.524E+02 -.134E+02 0.137E+02 0.103E+02 0.151E-01 -.896E-03 0.242E-02
0.128E+02 -.786E+02 -.759E+02 -.163E+02 0.936E+02 0.957E+02 0.367E+01 -.150E+02 -.201E+02 -.198E-02 -.939E-02 -.576E-02
0.238E+02 0.335E+02 0.608E+02 -.316E+02 -.457E+02 -.737E+02 0.791E+01 0.123E+02 0.128E+02 0.125E-02 0.940E-03 -.137E-02
-.379E+02 -.538E+02 0.820E+02 0.488E+02 0.654E+02 -.946E+02 -.112E+02 -.111E+02 0.128E+02 -.407E-03 0.676E-03 -.260E-02
-.116E+02 0.570E+02 -.687E+02 0.146E+02 -.709E+02 0.849E+02 -.324E+01 0.135E+02 -.164E+02 0.492E-04 0.914E-02 0.309E-02
0.376E+02 -.898E+01 0.781E+02 -.492E+02 0.936E+01 -.933E+02 0.114E+02 -.327E+00 0.155E+02 -.158E-02 0.204E-03 -.412E-03
0.395E+02 -.192E+02 -.588E+02 -.512E+02 0.243E+02 0.755E+02 0.119E+02 -.520E+01 -.168E+02 -.755E-03 0.737E-02 -.648E-03
-.551E+02 -.793E+01 -.864E+02 0.703E+02 0.677E+01 0.104E+03 -.151E+02 0.124E+01 -.183E+02 0.135E-02 0.237E-03 0.266E-02
-.349E+02 -.708E+01 0.663E+02 0.497E+02 0.534E+01 -.823E+02 -.146E+02 0.168E+01 0.162E+02 -.369E-02 -.213E-02 0.131E-02
0.120E+02 -.621E+02 -.758E+02 -.157E+02 0.754E+02 0.912E+02 0.392E+01 -.133E+02 -.156E+02 -.233E-02 -.369E-02 0.359E-02
-.140E+02 -.460E+02 0.470E+02 0.213E+02 0.582E+02 -.589E+02 -.752E+01 -.121E+02 0.120E+02 -.459E-04 0.905E-02 0.387E-02
-.168E+02 0.977E+02 -.735E+02 0.209E+02 -.112E+03 0.886E+02 -.421E+01 0.142E+02 -.153E+02 -.155E-03 0.433E-02 -.355E-02
0.359E+02 0.600E+02 0.383E+02 -.465E+02 -.670E+02 -.517E+02 0.107E+02 0.692E+01 0.136E+02 0.376E-02 0.706E-02 0.697E-03
0.297E+02 -.201E+02 -.737E+02 -.384E+02 0.324E+02 0.891E+02 0.871E+01 -.123E+02 -.157E+02 -.290E-02 0.110E-01 -.595E-03
-.532E+02 0.628E+00 -.335E+02 0.664E+02 -.872E+01 0.497E+02 -.131E+02 0.796E+01 -.165E+02 0.131E-04 -.679E-02 -.419E-03
-.714E+01 -.587E+02 0.895E+02 0.168E+02 0.644E+02 -.103E+03 -.936E+01 -.570E+01 0.134E+02 0.611E-04 -.599E-02 0.219E-02
0.177E+02 -.172E+02 -.311E+02 -.229E+02 0.279E+02 0.403E+02 0.530E+01 -.105E+02 -.951E+01 -.480E-02 0.132E-01 -.453E-02
-.223E+02 0.274E+02 0.906E+02 0.295E+02 -.366E+02 -.108E+03 -.736E+01 0.943E+01 0.177E+02 -.896E-02 0.355E-02 0.510E-02
0.729E+01 -.462E+02 0.522E+02 -.985E+01 0.605E+02 -.698E+02 0.243E+01 -.146E+02 0.178E+02 -.105E-01 0.970E-02 -.509E-02
0.348E+02 0.492E+02 -.418E+02 -.399E+02 -.617E+02 0.576E+02 0.510E+01 0.127E+02 -.161E+02 -.956E-02 -.425E-02 0.553E-02
0.654E+02 -.369E+02 0.655E+02 -.781E+02 0.480E+02 -.778E+02 0.126E+02 -.112E+02 0.123E+02 -.128E-01 0.247E-03 0.260E-02
-.373E+02 -.369E+01 -.824E+02 0.510E+02 0.829E+01 0.986E+02 -.134E+02 -.470E+01 -.163E+02 -.262E-02 0.983E-02 0.514E-02
-.212E+02 0.375E+02 0.637E+02 0.359E+02 -.437E+02 -.821E+02 -.146E+02 0.637E+01 0.185E+02 0.155E-02 0.119E-01 0.497E-02
0.494E+02 -.147E+02 -.445E+02 -.577E+02 0.268E+02 0.552E+02 0.842E+01 -.118E+02 -.112E+02 -.134E-02 0.167E-01 0.340E-02
-.285E+02 0.522E+02 0.605E+02 0.333E+02 -.640E+02 -.764E+02 -.479E+01 0.119E+02 0.161E+02 -.751E-02 0.862E-02 -.698E-02
0.132E+02 -.406E+02 0.679E+02 -.151E+02 0.541E+02 -.841E+02 0.187E+01 -.134E+02 0.166E+02 -.270E-02 0.615E-02 0.795E-02
0.173E+02 0.450E+02 -.776E+02 -.249E+02 -.569E+02 0.944E+02 0.767E+01 0.118E+02 -.170E+02 -.141E-01 0.386E-02 -.602E-02
0.367E+02 -.332E+02 0.551E+02 -.493E+02 0.431E+02 -.685E+02 0.127E+02 -.990E+01 0.134E+02 -.102E-01 -.865E-04 0.963E-03
0.452E+02 0.508E+02 -.535E+02 -.579E+02 -.621E+02 0.661E+02 0.125E+02 0.114E+02 -.129E+02 -.109E-01 0.567E-02 0.114E-02
-.570E+02 -.765E+01 -.856E+02 0.709E+02 0.143E+02 0.102E+03 -.137E+02 -.684E+01 -.163E+02 -.100E-01 0.771E-02 -.630E-02
-.455E+02 0.423E+02 0.708E+02 0.605E+02 -.461E+02 -.904E+02 -.152E+02 0.375E+01 0.199E+02 -.610E-02 0.151E-01 -.508E-02
-.341E+02 -.167E+02 -.999E+02 0.400E+02 0.287E+02 0.119E+03 -.588E+01 -.120E+02 -.193E+02 -.111E-01 -.443E-03 -.745E-02
-.598E+01 0.527E+02 0.733E+02 0.797E+01 -.649E+02 -.902E+02 -.198E+01 0.122E+02 0.170E+02 -.683E-02 -.325E-02 -.157E-02
0.707E+01 -.341E+02 0.681E+02 -.908E+01 0.468E+02 -.834E+02 0.207E+01 -.127E+02 0.155E+02 -.707E-02 -.128E-01 -.601E-02
-.155E+02 0.337E+02 -.636E+02 0.187E+02 -.459E+02 0.772E+02 -.346E+01 0.119E+02 -.140E+02 0.420E-04 -.661E-02 -.433E-02
0.427E+02 -.296E+02 0.647E+02 -.579E+02 0.372E+02 -.826E+02 0.151E+02 -.754E+01 0.181E+02 -.340E-02 -.433E-02 -.674E-02
0.430E+02 0.286E+02 -.806E+02 -.570E+02 -.352E+02 0.971E+02 0.139E+02 0.658E+01 -.166E+02 -.516E-02 -.994E-02 -.795E-02
-.471E+02 -.382E+02 -.696E+02 0.619E+02 0.485E+02 0.850E+02 -.146E+02 -.105E+02 -.155E+02 -.583E-02 -.935E-02 0.580E-02
-.113E+02 0.452E+02 0.659E+02 0.238E+02 -.553E+02 -.795E+02 -.124E+02 0.101E+02 0.136E+02 -.441E-02 -.855E-02 0.215E-02
-.527E+01 -.404E+02 -.690E+02 0.801E+01 0.524E+02 0.862E+02 -.274E+01 -.121E+02 -.171E+02 -.526E-02 -.955E-02 0.101E-01
-.203E+02 0.420E+02 0.791E+02 0.216E+02 -.572E+02 -.971E+02 -.125E+01 0.152E+02 0.181E+02 -.877E-02 -.860E-02 0.128E-02
0.137E+02 -.461E+02 0.673E+02 -.165E+02 0.573E+02 -.832E+02 0.276E+01 -.113E+02 0.161E+02 -.386E-02 -.151E-01 0.539E-02
-.419E+02 0.308E+01 -.454E+02 0.506E+02 -.163E+02 0.589E+02 -.884E+01 0.129E+02 -.138E+02 -.750E-03 -.938E-02 0.248E-02
0.361E+02 -.418E+02 0.536E+02 -.491E+02 0.475E+02 -.693E+02 0.131E+02 -.572E+01 0.158E+02 -.155E-02 -.742E-02 0.522E-02
0.347E+02 -.630E+01 -.691E+02 -.461E+02 0.423E+01 0.847E+02 0.115E+02 0.202E+01 -.157E+02 -.251E-02 -.147E-01 0.634E-02
-.459E+02 -.393E+02 -.604E+02 0.595E+02 0.520E+02 0.724E+02 -.135E+02 -.128E+02 -.120E+02 -.118E-01 -.283E-02 -.418E-02
-.124E+02 0.499E+02 0.501E+02 0.249E+02 -.614E+02 -.618E+02 -.123E+02 0.116E+02 0.120E+02 -.790E-02 -.560E-02 -.362E-02
-.106E+02 -.639E+02 -.730E+02 0.943E+01 0.772E+02 0.910E+02 0.126E+01 -.133E+02 -.181E+02 0.255E-02 -.473E-02 -.573E-02
-.561E+02 0.328E+02 0.390E+02 0.624E+02 -.436E+02 -.520E+02 -.616E+01 0.107E+02 0.131E+02 0.157E-02 -.611E-02 -.106E-03
-.276E+02 -.558E+02 0.909E+02 0.335E+02 0.687E+02 -.107E+03 -.598E+01 -.131E+02 0.163E+02 0.366E-02 -.521E-02 -.517E-02
0.536E+00 0.592E+02 -.714E+02 -.643E+01 -.718E+02 0.872E+02 0.586E+01 0.123E+02 -.161E+02 0.142E-02 0.804E-03 0.385E-02
0.364E+02 -.356E+02 0.617E+02 -.497E+02 0.436E+02 -.737E+02 0.132E+02 -.809E+01 0.123E+02 0.211E-02 -.854E-03 -.385E-02
0.345E+02 0.316E+02 -.562E+02 -.482E+02 -.392E+02 0.711E+02 0.135E+02 0.772E+01 -.154E+02 0.891E-03 -.238E-02 -.138E-02
-.905E+02 -.404E+02 -.702E+02 0.105E+03 0.477E+02 0.841E+02 -.149E+02 -.741E+01 -.140E+02 0.351E-02 -.104E-02 0.323E-02
-.536E+02 -.154E+02 0.631E+02 0.666E+02 0.162E+02 -.784E+02 -.128E+02 -.794E+00 0.156E+02 0.523E-02 0.655E-03 0.270E-02
-.504E+01 -.594E+02 -.779E+02 0.346E+01 0.717E+02 0.922E+02 0.170E+01 -.121E+02 -.145E+02 0.415E-02 0.641E-03 0.369E-02
-.358E+02 -.254E+02 0.386E+02 0.427E+02 0.361E+02 -.490E+02 -.704E+01 -.107E+02 0.105E+02 0.313E-02 0.587E-02 0.484E-02
-.176E+02 0.103E+03 -.721E+02 0.201E+02 -.118E+03 0.885E+02 -.266E+01 0.150E+02 -.168E+02 0.436E-02 0.151E-02 -.330E-02
0.371E+02 0.266E+02 0.482E+02 -.500E+02 -.244E+02 -.602E+02 0.124E+02 -.247E+01 0.124E+02 -.404E-03 0.479E-02 0.226E-02
0.166E+02 -.113E+02 -.809E+02 -.262E+02 0.238E+02 0.978E+02 0.984E+01 -.127E+02 -.170E+02 0.225E-02 0.316E-02 -.474E-03
-.642E+02 -.871E+01 -.452E+02 0.785E+02 0.387E+01 0.618E+02 -.136E+02 0.459E+01 -.171E+02 0.396E-02 -.476E-02 -.185E-02
-.281E+02 -.450E+02 0.996E+02 0.392E+02 0.481E+02 -.114E+03 -.108E+02 -.306E+01 0.150E+02 0.521E-02 -.358E-02 0.426E-03
-.135E+02 -.354E+02 -.533E+02 0.154E+02 0.473E+02 0.681E+02 -.191E+01 -.117E+02 -.152E+02 0.639E-03 -.171E-02 -.245E-02
-.330E+02 0.510E+02 0.732E+02 0.368E+02 -.633E+02 -.877E+02 -.384E+01 0.121E+02 0.147E+02 0.611E-02 0.194E-02 0.349E-02
0.142E+02 -.388E+02 0.712E+02 -.190E+02 0.502E+02 -.873E+02 0.471E+01 -.116E+02 0.163E+02 -.975E-03 0.186E-02 -.522E-02
0.131E+01 0.436E+02 -.588E+02 -.652E+01 -.560E+02 0.751E+02 0.534E+01 0.125E+02 -.163E+02 0.614E-02 0.245E-02 0.443E-02
0.348E+02 -.285E+02 0.686E+02 -.468E+02 0.371E+02 -.809E+02 0.122E+02 -.870E+01 0.121E+02 0.162E-01 0.615E-02 -.618E-02
0.351E+02 0.361E+02 -.449E+02 -.476E+02 -.459E+02 0.584E+02 0.125E+02 0.988E+01 -.134E+02 0.421E-03 -.145E-03 0.263E-02
-.654E+02 -.195E+00 -.773E+02 0.798E+02 0.500E+01 0.935E+02 -.143E+02 -.489E+01 -.164E+02 -.593E-03 0.248E-02 0.775E-02
-.599E+02 0.339E+02 0.745E+02 0.757E+02 -.397E+02 -.927E+02 -.157E+02 0.584E+01 0.184E+02 -.404E-02 0.497E-02 0.653E-02
0.309E+02 -.183E+02 -.591E+02 -.406E+02 0.312E+02 0.721E+02 0.970E+01 -.128E+02 -.132E+02 -.130E-02 0.567E-02 0.177E-02
-.247E+02 0.498E+02 0.522E+02 0.299E+02 -.619E+02 -.669E+02 -.519E+01 0.118E+02 0.150E+02 0.847E-02 0.292E-02 -.445E-02
0.669E+01 -.423E+02 0.735E+02 -.107E+02 0.561E+02 -.925E+02 0.415E+01 -.139E+02 0.193E+02 -.553E-02 -.184E-02 0.563E-02
0.398E+02 0.206E+02 -.984E+02 -.488E+02 -.308E+02 0.115E+03 0.899E+01 0.100E+02 -.167E+02 0.940E-02 0.281E-02 -.257E-02
0.326E+02 -.412E+02 0.507E+02 -.453E+02 0.523E+02 -.644E+02 0.128E+02 -.109E+02 0.139E+02 0.793E-02 -.110E-02 0.332E-02
0.338E+02 0.455E+02 -.711E+02 -.470E+02 -.577E+02 0.833E+02 0.129E+02 0.124E+02 -.125E+02 -.127E-02 -.428E-03 -.138E-02
-.514E+02 -.249E+02 -.713E+02 0.649E+02 0.337E+02 0.861E+02 -.134E+02 -.890E+01 -.151E+02 0.970E-02 0.932E-03 -.785E-02
-.471E+02 0.368E+02 0.525E+02 0.607E+02 -.432E+02 -.668E+02 -.136E+02 0.646E+01 0.145E+02 0.233E-03 0.346E-03 -.834E-02
-.503E+02 -.343E+02 -.408E+02 0.563E+02 0.460E+02 0.561E+02 -.584E+01 -.120E+02 -.154E+02 0.291E-03 0.816E-02 -.716E-02
-.277E+02 0.399E+02 0.713E+02 0.311E+02 -.513E+02 -.873E+02 -.349E+01 0.115E+02 0.162E+02 0.856E-02 0.379E-02 -.225E-02
0.140E+02 -.180E+02 0.779E+02 -.232E+02 0.267E+02 -.954E+02 0.906E+01 -.877E+01 0.175E+02 0.437E-03 0.103E-02 -.657E-02
0.301E+02 0.364E+01 -.718E+02 -.424E+02 -.992E+01 0.883E+02 0.124E+02 0.639E+01 -.167E+02 0.578E-02 -.304E-02 -.252E-02
0.328E+02 -.361E+02 0.534E+02 -.439E+02 0.455E+02 -.670E+02 0.114E+02 -.944E+01 0.136E+02 0.634E-02 -.302E-02 -.671E-02
0.239E+02 0.355E+02 -.535E+02 -.361E+02 -.449E+02 0.658E+02 0.122E+02 0.934E+01 -.126E+02 0.433E-02 0.183E-02 -.467E-02
-.634E+02 -.258E+02 -.710E+02 0.779E+02 0.324E+02 0.875E+02 -.143E+02 -.677E+01 -.167E+02 0.499E-02 -.102E-02 0.314E-02
-.449E+02 0.291E+02 0.727E+02 0.581E+02 -.370E+02 -.874E+02 -.131E+02 0.794E+01 0.148E+02 -.484E-02 -.361E-02 0.562E-02
-.149E+02 -.485E+02 -.869E+02 0.167E+02 0.616E+02 0.104E+03 -.194E+01 -.133E+02 -.175E+02 -.339E-02 -.530E-02 0.570E-02
-.271E+02 0.624E+02 0.622E+02 0.348E+02 -.781E+02 -.794E+02 -.747E+01 0.152E+02 0.175E+02 0.670E-02 -.402E-02 0.578E-02
0.800E+00 -.638E+02 0.668E+02 -.247E+01 0.773E+02 -.853E+02 0.161E+01 -.133E+02 0.188E+02 0.914E-03 -.349E-02 0.374E-02
-.153E+02 -.136E+00 -.517E+02 0.186E+02 -.121E+02 0.659E+02 -.337E+01 0.122E+02 -.143E+02 0.311E-02 -.376E-02 0.286E-02
0.478E+02 -.916E+02 0.565E+02 -.608E+02 0.107E+03 -.717E+02 0.128E+02 -.149E+02 0.157E+02 0.174E-04 -.293E-02 0.351E-02
0.384E+02 0.939E+01 -.668E+02 -.505E+02 -.148E+02 0.799E+02 0.122E+02 0.545E+01 -.133E+02 0.204E-02 -.286E-02 0.417E-02
-.852E+02 0.560E+02 0.481E+02 0.989E+02 -.676E+02 -.589E+02 -.135E+02 0.117E+02 0.108E+02 -.560E-02 0.403E-02 -.511E-02
0.749E+01 -.149E+02 0.223E+02 -.944E+01 0.176E+02 -.219E+02 0.188E+01 -.283E+01 -.129E+00 0.357E-03 -.466E-02 0.243E-04
0.239E+01 -.201E+02 0.158E+02 0.497E+00 0.223E+02 -.151E+02 -.319E+01 -.218E+01 -.574E+00 -.412E-02 -.176E-02 0.176E-02
0.153E+02 0.124E+02 -.206E+02 -.174E+02 -.155E+02 0.202E+02 0.206E+01 0.339E+01 0.285E+00 0.195E-02 0.718E-02 0.462E-02
0.312E+01 0.922E+01 -.210E+02 -.461E+01 -.129E+02 0.208E+02 0.114E+01 0.413E+01 -.617E+00 0.136E-02 -.361E-02 -.266E-03
0.104E+02 0.957E+01 -.265E+02 -.110E+02 -.134E+02 0.268E+02 0.539E+00 0.423E+01 -.779E+00 0.162E-02 -.597E-02 -.195E-02
-.127E+01 -.130E+02 0.216E+02 0.442E+01 0.151E+02 -.210E+02 -.330E+01 -.193E+01 -.239E+00 -.747E-03 -.131E-02 0.191E-02
-.283E+01 -.563E+01 -.184E+02 0.424E+01 0.911E+01 0.184E+02 -.119E+01 -.382E+01 -.736E+00 -.592E-02 0.286E-02 -.297E-02
-.629E+01 -.116E+02 0.193E+02 0.908E+01 0.140E+02 -.183E+02 -.283E+01 -.280E+01 -.102E+01 -.314E-04 -.922E-03 0.885E-03
-.614E+00 0.122E+02 -.254E+02 -.740E+00 -.161E+02 0.261E+02 0.133E+01 0.247E+01 -.112E+00 0.560E-02 0.299E-03 -.276E-02
0.373E+01 0.333E+02 -.305E+01 -.407E+01 -.378E+02 0.484E+01 -.127E+00 0.474E+01 -.212E+01 0.150E-03 -.829E-03 -.100E-03
0.420E+02 -.560E+01 -.438E+01 -.463E+02 0.583E+01 0.578E+01 0.473E+01 0.170E+00 -.184E+01 -.805E-03 -.382E-03 0.317E-03
0.650E+01 -.397E+02 0.413E+01 -.678E+01 0.444E+02 -.560E+01 -.108E-01 -.484E+01 0.183E+01 0.694E-03 0.813E-03 0.111E-02
0.117E+02 -.350E+02 0.894E+01 -.124E+02 0.388E+02 -.106E+02 0.712E+00 -.434E+01 0.224E+01 -.783E-04 -.150E-02 -.263E-03
0.205E+02 -.328E+02 0.129E+02 -.217E+02 0.365E+02 -.149E+02 0.109E+01 -.414E+01 0.260E+01 0.248E-03 -.295E-02 0.781E-03
0.398E+02 -.676E+01 -.449E+01 -.442E+02 0.706E+01 0.624E+01 0.466E+01 0.788E-01 -.216E+01 -.234E-03 -.305E-03 0.413E-03
-.109E+02 0.370E+02 0.117E+02 0.117E+02 -.411E+02 -.135E+02 -.660E+00 0.443E+01 0.233E+01 -.128E-02 0.203E-02 0.190E-03
0.412E+02 -.401E+00 -.633E+00 -.458E+02 0.155E+00 0.188E+01 0.486E+01 0.615E+00 -.155E+01 0.673E-03 -.183E-03 0.137E-03
0.144E+02 -.353E+02 0.126E+02 -.157E+02 0.418E+02 -.160E+02 0.899E+00 -.518E+01 0.297E+01 0.838E-03 -.813E-03 0.336E-03
-.148E+02 0.983E+00 0.345E+02 0.179E+02 -.143E+01 -.388E+02 -.339E+01 0.740E+00 0.409E+01 -.356E-03 -.144E-02 -.281E-03
0.521E+01 0.124E+02 0.327E+02 -.555E+01 -.154E+02 -.370E+02 0.509E+00 0.336E+01 0.414E+01 -.858E-03 -.105E-02 0.245E-03
-.124E+02 -.218E+00 -.355E+02 0.155E+02 0.503E+00 0.398E+02 -.338E+01 -.480E+00 -.416E+01 0.254E-03 0.200E-02 0.137E-02
-.179E+02 -.112E+02 -.335E+02 0.216E+02 0.128E+02 0.379E+02 -.363E+01 -.160E+01 -.394E+01 -.400E-04 -.181E-02 0.692E-03
-.165E+02 -.142E+02 -.315E+02 0.200E+02 0.163E+02 0.352E+02 -.364E+01 -.207E+01 -.348E+01 -.609E-03 -.209E-02 -.963E-03
0.636E+01 0.146E+02 0.351E+02 -.707E+01 -.179E+02 -.397E+02 0.850E+00 0.341E+01 0.421E+01 0.199E-05 -.781E-03 0.479E-03
0.174E+02 0.874E+01 -.321E+02 -.211E+02 -.103E+02 0.365E+02 0.375E+01 0.155E+01 -.392E+01 -.378E-03 0.121E-02 -.580E-03
-.166E+01 0.132E+02 0.383E+02 0.193E+01 -.161E+02 -.427E+02 -.129E+00 0.304E+01 0.435E+01 0.268E-03 0.609E-04 0.512E-03
-.177E+02 -.890E+01 -.339E+02 0.212E+02 0.105E+02 0.381E+02 -.366E+01 -.149E+01 -.388E+01 0.177E-02 -.154E-05 -.825E-03
-----------------------------------------------------------------------------------------------
0.490E+01 0.181E+02 -.120E+02 0.711E-14 0.510E-12 -.504E-12 -.481E+01 -.180E+02 0.121E+02 -.169E-01 -.917E-02 -.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.45670 1.32287 0.17418 0.011313 -0.067947 0.096464
4.08716 1.00809 5.50683 -0.213136 0.359266 0.195867
1.09938 3.93323 1.86352 0.151683 -0.205144 0.101276
3.57045 3.44551 3.62295 0.060206 0.174935 0.235043
1.69512 1.32831 7.48849 0.311073 0.142012 -0.309070
3.93585 0.77469 13.09144 -0.361598 0.227987 0.124782
0.96442 3.91701 9.23216 0.265800 0.001015 -0.435068
3.39125 3.40372 11.08001 0.240138 0.208758 -0.078714
1.65095 6.40413 -0.05157 -0.293466 -0.431034 -0.057477
4.07909 5.97796 5.33167 0.145772 -0.049402 0.008179
0.96779 8.78153 1.82504 -0.128021 0.124624 -0.098111
3.45812 8.37170 3.49488 -0.090640 -0.059148 -0.181602
1.44947 6.39080 7.32301 -0.304182 -0.307652 0.054049
4.05389 5.94549 12.74662 0.133484 -0.068170 0.038085
0.87422 8.74612 9.15255 0.160165 0.281903 -0.453544
3.38680 8.31698 10.90605 0.022054 -0.071459 0.261139
1.41210 11.28173 0.02488 -0.320617 -0.398670 -0.110029
4.05317 10.80820 5.37446 0.030995 0.125824 -0.085935
0.78787 13.64369 1.97884 -0.029537 0.249989 0.180536
3.41115 13.25354 3.62712 0.020604 -0.101109 -0.004806
1.45951 11.24792 7.37844 -0.152046 -0.136121 0.157510
3.99466 10.75348 12.73688 -0.029897 -0.124230 0.133825
1.09241 13.66538 9.32724 0.088964 -0.128122 -0.037375
3.60829 13.15637 11.02375 0.110923 -0.191639 0.365983
6.44722 1.39603 0.18009 -0.217007 -0.315016 -0.132803
8.89928 1.03242 5.56321 -0.174097 0.052520 0.044178
6.01393 4.01868 1.79213 0.168508 -0.475910 -0.125316
8.41676 3.49851 3.69839 0.073552 0.154259 -0.062616
6.49789 1.49061 7.39152 -0.176389 -0.167416 -0.161075
8.81258 0.80223 13.02416 -0.389421 0.147993 -0.096719
5.88550 3.98876 9.19354 0.050789 -0.013569 0.152027
8.26045 3.48727 11.10321 0.132470 0.227611 -0.115885
6.45441 6.46944 14.52632 -0.322551 0.040697 0.140785
8.94552 5.93174 5.50990 0.031819 0.072746 0.076563
5.82758 8.86398 1.64428 -0.148562 -0.215901 -0.000161
8.34981 8.35326 3.69099 0.375030 -0.038011 0.218151
6.41825 6.39175 7.21993 -0.280767 -0.198141 0.232742
9.00868 5.92154 12.88031 -0.336851 0.065066 0.069108
5.88406 8.79253 9.12872 0.099295 -0.097935 -0.221001
8.29628 8.31665 11.01551 0.249982 0.063376 0.335426
6.38071 11.33056 -0.06386 -0.040710 -0.291456 -0.193163
8.83882 10.82606 5.52275 -0.002825 -0.365495 -0.113806
5.78724 13.70933 1.87959 0.038725 0.163459 0.110966
8.22031 13.28181 3.72745 0.068493 0.152502 0.357195
6.43296 11.25972 7.33090 -0.112718 0.033196 -0.063706
8.77963 10.77322 12.82418 0.013303 -0.128696 0.042232
5.93679 13.74483 9.17167 -0.157454 -0.088742 -0.040569
8.43643 13.19273 10.99283 -0.007573 0.167499 0.281824
11.28498 1.38938 0.12027 -0.482599 0.006849 0.184620
13.79261 0.83950 5.56065 -0.420207 0.285242 -0.145670
10.95014 3.88091 1.88757 0.112273 -0.103495 0.473036
13.37424 3.39865 3.75268 0.071131 0.168081 0.140383
11.39325 1.56985 7.39135 0.013845 -0.142369 -0.199428
13.70490 0.86627 13.02630 -0.312829 0.103006 -0.051118
10.76253 4.05467 9.26657 -0.239912 -0.257176 -0.096660
13.15677 3.61057 11.11358 0.366553 0.276703 0.030532
11.42176 6.39142 0.05572 -0.033373 -0.048895 0.054986
13.72413 5.85936 5.59611 0.116183 0.113979 0.011563
10.81768 8.84013 1.87725 -0.053153 0.310457 -0.297741
13.24406 8.31282 3.72004 0.049642 -0.094961 -0.005446
11.26113 6.45100 7.36426 0.056278 0.037029 -0.041091
13.87813 5.99753 12.92512 -0.289317 -0.153094 0.016569
10.74115 8.85583 9.18124 0.008183 0.012022 -0.107826
13.17892 8.35749 11.00905 0.213120 0.171693 0.275112
11.18306 11.30421 -0.00076 -0.063306 0.025169 -0.142445
13.70999 10.74998 5.56120 0.214197 0.161136 -0.011740
10.56054 13.68429 1.86096 0.069085 0.099219 -0.002549
12.99771 13.19306 3.74837 -0.021242 -0.010241 0.282389
11.29320 11.28092 7.35895 -0.130249 -0.210583 -0.094892
13.79248 10.81596 12.76809 -0.356401 0.263530 -0.214560
10.85455 13.74316 9.12746 -0.074283 -0.124793 0.208388
13.34639 13.23718 10.98922 0.065714 0.490863 0.068691
1.08726 0.44978 1.50075 -0.023390 -0.173287 -0.226883
3.79607 1.94668 4.20401 0.167973 -0.145188 0.147398
1.33791 2.87786 0.63427 -0.049458 0.020512 0.027192
3.81805 4.43212 4.89963 -0.020808 -0.026689 -0.172165
4.48420 3.75098 2.29819 0.073207 -0.011984 0.134534
2.02833 3.57840 3.15918 -0.133748 0.087518 -0.355213
3.23407 1.37990 6.86347 -0.184971 -0.007356 -0.110411
1.65523 0.37089 8.82576 0.219718 0.158292 -0.053405
1.27986 2.80719 8.04557 -0.227233 0.217694 0.227199
3.81424 4.38894 12.33016 -0.157149 -0.219683 -0.140132
4.41474 3.57055 9.77735 -0.197888 -0.065929 0.242081
1.89994 3.78096 10.54660 0.156951 0.052977 -0.028446
2.96854 0.90802 -0.28886 0.188960 -0.196527 -0.401136
0.50686 1.09608 13.57527 -0.093704 -0.033163 0.009397
1.48535 5.38821 1.23829 -0.049727 0.203551 -0.408847
3.88469 6.86975 3.95418 0.169359 -0.208851 0.171311
1.19149 7.86698 0.48783 0.016027 0.012314 0.291950
3.66182 9.30688 4.82372 0.182587 0.332697 0.107182
4.24952 8.87892 2.15530 0.159959 -0.014819 -0.093132
1.90044 8.29833 3.05975 0.019372 0.180595 0.171473
0.55249 5.82838 6.08132 0.028628 0.261347 -0.063691
1.30248 5.37846 8.60891 0.049773 -0.005614 -0.344624
3.77310 6.81732 11.40127 0.000663 -0.024453 0.147583
0.81523 7.80808 7.82707 0.034667 0.109555 0.330608
3.51816 9.26221 12.24500 0.085531 0.095350 -0.159599
4.33420 8.77050 9.65179 0.170505 -0.090876 0.013687
1.86282 8.24010 10.34220 0.088395 0.133814 0.054805
3.17385 6.39456 14.06435 -0.196705 -0.148720 0.007644
0.70292 6.02715 13.39501 0.208197 0.135405 0.336969
1.32530 10.29596 1.33899 -0.000530 -0.069148 -0.262168
3.89429 11.74544 4.02186 0.083190 0.045297 0.257242
0.83688 12.70265 0.64564 0.069904 -0.020256 0.094204
3.75244 14.23049 4.92964 -0.161135 -0.248940 -0.374315
4.20157 13.64879 2.26042 0.036528 -0.102019 0.262889
1.81358 13.24326 3.21700 0.095596 0.192043 -0.163375
0.53721 10.79871 6.09174 -0.266548 0.227439 0.012537
1.40123 10.19842 8.62868 -0.053148 -0.140300 -0.046812
4.02221 11.61129 11.33019 -0.007887 0.212043 0.023973
0.97192 12.65857 8.05658 0.041386 0.077150 0.189088
4.00810 13.99161 12.41302 -0.219964 -0.310056 -0.364783
4.38965 13.66965 9.69860 0.261854 -0.010423 0.074347
2.01605 13.19836 10.61093 0.017825 0.119989 -0.041887
0.54375 10.69051 13.45098 0.514445 0.252987 0.515612
6.03689 0.54497 1.50669 0.157156 -0.001976 -0.344787
8.46747 1.98471 4.30471 0.080528 0.033555 -0.100574
6.49528 2.94132 0.64910 -0.252779 0.457725 0.161830
8.74743 4.41212 5.00462 -0.229921 -0.296503 -0.218895
9.41310 3.70242 2.40819 -0.230819 0.048809 0.310303
6.92545 3.89064 3.14215 0.202774 -0.051073 -0.115938
8.03064 1.23835 6.93702 0.153971 0.077451 -0.304779
5.62109 1.19086 6.02507 0.193758 -0.063600 0.274857
6.13270 0.54131 8.66522 0.170879 -0.037400 -0.166094
6.36304 2.99252 7.98305 -0.233521 0.102979 0.130987
8.74312 4.38808 12.39551 -0.147869 -0.102061 -0.194516
9.29291 3.60055 9.81590 0.069050 -0.042432 0.178589
6.83992 4.05139 10.51414 -0.026605 -0.026746 -0.277476
7.90743 0.90109 -0.32446 0.145275 -0.132088 -0.270437
5.41049 1.21784 13.62432 0.325412 -0.049513 0.398883
6.11026 5.47338 1.07557 0.120084 0.325433 -0.318506
8.83307 6.87138 4.20262 -0.116289 0.219314 0.013182
6.07159 7.99489 0.25856 -0.136476 -0.236083 0.206064
8.46172 9.31169 5.02811 -0.002051 0.251033 -0.186504
9.29936 8.87255 2.45981 -0.142445 -0.125598 0.029502
7.98152 6.27642 6.79736 0.317353 -0.094163 -0.075520
5.65037 6.04788 5.81812 0.058739 0.168507 0.086065
5.92568 5.45437 8.48320 0.061863 0.275486 -0.463384
8.76880 6.84717 11.54732 0.006953 0.033204 0.150365
6.09135 7.90281 7.75706 -0.022573 0.079353 0.358644
8.34707 9.27404 12.34868 0.046686 -0.042950 -0.212715
9.22294 8.82259 9.77276 0.172413 -0.066560 -0.008004
6.79503 8.27743 10.38806 -0.287491 0.117184 -0.242022
8.02816 6.36538 14.13451 0.239525 -0.213679 -0.310771
5.62538 6.10958 13.16772 -0.168978 -0.079625 0.321207
6.25054 10.38889 1.26549 0.041052 0.079254 -0.152714
8.58190 11.77194 4.22001 0.000451 0.116481 0.127625
6.01912 12.82543 0.51142 0.057171 -0.024264 0.142369
8.63917 14.24950 4.99688 -0.221764 -0.283244 -0.351938
9.02593 13.66564 2.37664 -0.049430 0.006136 0.185185
6.64939 13.32901 3.23351 -0.030923 0.029591 -0.181313
7.96519 11.28800 6.81890 0.201416 -0.174545 -0.015486
5.57619 10.77925 6.01076 0.092860 0.049531 0.036435
6.22867 10.31774 8.64818 -0.007289 -0.151869 -0.002360
8.64727 11.64649 11.44225 0.097392 0.010673 0.076704
6.09571 12.77634 7.86198 -0.019938 -0.115123 0.137726
8.83584 14.02915 12.35656 -0.163953 -0.326023 -0.237992
9.32849 13.60521 9.69486 0.168986 -0.047319 0.133328
6.89080 13.42686 10.46539 0.196246 -0.064076 -0.008546
7.87411 11.36278 14.04323 0.039253 -0.021267 0.035211
5.48976 10.75018 13.40831 0.179991 0.066256 0.250640
10.89593 0.49313 1.42653 0.043594 -0.063856 -0.198370
13.74686 1.90334 4.28831 0.146322 -0.098628 0.201082
11.24742 2.94003 0.60209 -0.136774 -0.251672 -0.310285
13.40668 4.36105 5.07597 -0.034526 -0.269181 -0.327361
14.31371 3.87587 2.47615 -0.091085 -0.086674 0.224478
11.85224 3.45136 3.18404 -0.173667 0.132001 -0.475515
12.93012 1.39991 6.85392 -0.121164 -0.069236 -0.109460
10.42760 1.31233 6.06968 0.215360 0.034522 0.323370
11.08497 0.54246 8.63651 0.125481 0.149811 -0.190298
11.24403 3.04742 8.06392 -0.121136 0.017759 0.058894
13.58522 4.46544 12.45371 -0.144649 -0.173047 -0.369545
14.17737 3.81475 9.81184 -0.436987 -0.250179 0.379073
11.70253 4.14060 10.58527 0.283193 -0.172421 -0.036302
12.78158 1.01159 -0.34069 0.621949 -0.253414 -0.457865
10.31851 1.17646 13.52867 0.249199 0.061374 0.218931
11.23254 5.39495 1.35425 0.053440 0.210353 -0.349953
13.57021 6.82757 4.28188 -0.022497 -0.167171 0.168300
11.00078 7.87535 0.57425 -0.040650 -0.173734 0.079681
13.35698 9.25867 5.03861 0.132558 0.096887 -0.030186
14.18964 8.75265 2.45883 0.154435 -0.134225 -0.152738
11.74041 8.35197 3.11604 0.002677 0.137350 0.076478
12.82431 6.28184 6.91493 0.172056 -0.082996 -0.175145
10.47127 6.05516 6.01381 0.083901 0.021041 0.163289
10.77768 5.54645 8.62976 0.070010 0.098674 -0.229235
13.64029 6.91535 11.58925 -0.051402 -0.237622 0.258516
10.90790 7.98512 7.80191 0.186288 -0.061182 0.362345
13.26662 9.35336 12.30086 -0.013491 -0.092700 -0.116464
14.10230 8.82798 9.75771 0.021101 0.117932 0.245854
11.67535 8.30642 10.41024 -0.295973 0.179323 -0.259968
12.96946 6.41463 14.23816 -0.015151 -0.185425 -0.284889
10.52205 5.99965 13.47104 -0.002688 0.056818 0.171335
11.15990 10.34477 1.32842 0.099484 -0.288554 -0.088338
13.43830 11.70880 4.26196 -0.029657 0.065826 0.240932
10.62957 12.76182 0.52994 -0.051817 -0.072912 0.062907
13.06593 14.18508 5.03786 0.001825 0.101344 -0.206427
13.99184 13.63484 2.54813 0.373778 -0.025512 -0.092076
11.49639 13.19898 3.11413 -0.010171 -0.030738 -0.207075
12.83135 11.17160 6.86547 0.154636 -0.181720 -0.178987
10.37624 10.86329 6.06773 0.066526 0.097955 0.079994
11.06808 10.38872 8.70982 -0.053575 -0.197136 0.045871
13.76021 11.71995 11.36028 0.174941 -0.501104 0.299414
11.03184 12.81965 7.79705 -0.060131 0.200941 0.339351
13.58586 14.07568 12.39023 -0.050710 -0.030388 -0.155688
14.28064 13.84000 9.80134 -0.148721 0.125261 0.508558
11.82142 13.35540 10.40512 0.029625 0.034587 -0.118322
10.27486 10.73964 13.46868 0.173056 0.117196 0.079023
0.77567 0.45472 6.12949 -0.070827 -0.115122 0.269386
3.12098 1.69579 11.72684 -0.308559 0.013318 0.075690
3.15624 6.73467 6.73491 0.017462 0.256084 -0.203298
3.10430 11.63183 6.70921 -0.351840 0.419113 -0.815987
3.02051 11.66409 14.00980 -0.124938 0.449921 -0.489014
7.94344 1.77612 11.70703 -0.146649 0.175027 0.446208
6.70288 8.01513 3.00481 0.221116 -0.338791 -0.698240
12.93115 1.86358 11.65325 -0.046103 -0.353511 -0.002559
12.81803 11.72462 14.02857 -0.013219 -1.472060 0.599850
0.79452 14.16809 6.59749 -0.468652 0.232390 -0.334081
2.07870 1.67034 12.15212 0.462764 0.395230 -0.442911
3.14790 7.77453 6.32702 -0.292818 -0.194405 0.360928
2.91658 12.61144 6.17764 -0.061435 -0.541346 0.586631
2.74841 12.57446 13.40836 -0.087728 -0.414102 0.580739
6.93437 1.77350 12.19305 0.287733 0.373859 -0.413158
6.86823 7.04064 2.46780 0.103549 0.360524 0.570702
11.87506 1.73441 12.00645 0.314700 0.368929 -0.305962
12.64069 12.62124 13.49320 -0.423983 1.337404 -0.412258
1.47650 0.32692 5.29040 -0.297631 0.295689 -0.143098
3.03690 0.99297 10.88190 0.166394 0.335481 -0.170356
3.85497 6.81522 7.58129 -0.227694 -0.193462 0.118988
3.81314 11.92273 7.47865 0.063778 -0.039562 0.504800
3.76011 12.06372 14.71592 -0.213008 -0.041244 0.220198
7.79387 1.09176 10.86902 0.141428 0.082163 -0.388329
5.97501 7.74399 3.76144 -0.010699 0.012849 0.495668
12.96940 1.22337 10.75234 0.139852 0.193041 0.022182
13.54059 12.00141 0.07199 -0.149542 0.084124 0.305293
-----------------------------------------------------------------------------------
total drift: 0.068370 0.117649 0.096249
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1771.3113978470 eV
energy without entropy= -1771.4621377620 energy(sigma->0) = -1771.36164449
d Force = 0.7989154E+00[ 0.135E+00, 0.146E+01] d Energy = 0.7952247E+00 0.369E-02
d Force =-0.1230986E+03[-0.125E+03,-0.121E+03] d Ewald =-0.1231087E+03 0.100E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.795225 1 .order -0.798915 -1.463038 -0.134793
(g-gl).g = 0.229E+01 g.g = 0.236E+01 gl.gl = 0.342E+01
g(Force) = 0.236E+01 g(Stress)= 0.000E+00 ortho = 0.325E-02
gamma = 0.67089
trial = 0.61980
opt step = 0.68388 (harmonic = 0.68270) maximal distance =0.04009174
next E = -1771.318361 (d E = -0.80219)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1110140E-02 (-0.3673878E+00)
number of electron 1152.0000070 magnetization
augmentation part 78.9671763 magnetization
free energy = -0.177131251761E+04 energy without entropy= -0.177146432762E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.6892095E-02 (-0.8323810E-02)
number of electron 1152.0000069 magnetization
augmentation part 78.9605239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
0.9022
free energy = -0.177131940970E+04 energy without entropy= -0.177147144606E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7947220E-03 (-0.1886409E-03)
number of electron 1152.0000069 magnetization
augmentation part 78.9608422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
1.0331 1.7615
free energy = -0.177131861498E+04 energy without entropy= -0.177147048073E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3289811E-03 (-0.1563930E-03)
number of electron 1152.0000069 magnetization
augmentation part 78.9635080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
2.0173 1.0121 0.6480
free energy = -0.177131828600E+04 energy without entropy= -0.177147009210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.9860232E-06 (-0.7261313E-04)
number of electron 1152.0000069 magnetization
augmentation part 78.9629213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
2.1046 0.9047 0.9047 0.4749
free energy = -0.177131828699E+04 energy without entropy= -0.177146988125E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.7829382E-05 (-0.8488470E-05)
number of electron 1152.0000069 magnetization
augmentation part 78.9629213 magnetization
free energy = -0.177131827916E+04 energy without entropy= -0.177146991822E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.8083 2 -87.8970 3 -87.7517 4 -87.6720 5 -87.3697
6 -87.5332 7 -87.5695 8 -87.3425 9 -87.8553 10 -87.2598
11 -87.7284 12 -87.7225 13 -87.0487 14 -87.7088 15 -87.5486
16 -87.7900 17 -87.4430 18 -87.4557 19 -87.8617 20 -87.9694
21 -87.2381 22 -87.3308 23 -87.7311 24 -87.9370 25 -87.7597
26 -87.7581 27 -87.8757 28 -87.7514 29 -87.7471 30 -87.3766
31 -87.7098 32 -87.2351 33 -87.7733 34 -87.4545 35 -87.2799
36 -87.1706 37 -87.7673 38 -87.7271 39 -87.9284 40 -87.7623
41 -87.8146 42 -87.7065 43 -87.8775 44 -87.8057 45 -87.8576
46 -87.6785 47 -87.9190 48 -87.8898 49 -87.6883 50 -87.2611
51 -87.6406 52 -87.5997 53 -87.8108 54 -87.5273 55 -87.5981
56 -87.2701 57 -87.7641 58 -87.5179 59 -87.5637 60 -87.6101
61 -87.5491 62 -87.6572 63 -87.7691 64 -87.6595 65 -87.1926
66 -87.6741 67 -87.5817 68 -87.6283 69 -87.6759 70 -87.2526
71 -87.8399 72 -87.7862 73 -73.5600 74 -73.6059 75 -73.5719
76 -73.4814 77 -73.6704 78 -73.4690 79 -73.4060 80 -73.5332
81 -73.4665 82 -73.4720 83 -73.4874 84 -73.3350 85 -73.5379
86 -73.7693 87 -73.6064 88 -73.5279 89 -73.6248 90 -73.7776
91 -73.5105 92 -73.5617 93 -73.2088 94 -73.2675 95 -73.5261
96 -73.2244 97 -73.5966 98 -73.7095 99 -73.6131 100 -73.6558
101 -73.4900 102 -73.5473 103 -73.4913 104 -73.6223 105 -73.8801
106 -73.6462 107 -73.7709 108 -73.4963 109 -73.4024 110 -73.4851
111 -73.4724 112 -73.7379 113 -73.7811 114 -73.8105 115 -73.4777
116 -73.5647 117 -73.5312 118 -73.6348 119 -73.4436 120 -73.5138
121 -73.5987 122 -73.4898 123 -73.6390 124 -73.6820 125 -73.5954
126 -73.4093 127 -73.3578 128 -73.2941 129 -73.4788 130 -73.7623
131 -73.7477 132 -73.2915 133 -73.4218 134 -73.4195 135 -73.3788
136 -73.6196 137 -73.4097 138 -73.5447 139 -73.5334 140 -73.6069
141 -73.4815 142 -73.5691 143 -73.6944 144 -73.5484 145 -73.5038
146 -73.5937 147 -73.5808 148 -73.8270 149 -73.5518 150 -73.5135
151 -73.6943 152 -73.5967 153 -73.5837 154 -73.6945 155 -73.6047
156 -73.7742 157 -73.5174 158 -73.6749 159 -73.8119 160 -73.5293
161 -73.4672 162 -73.5129 163 -73.3084 164 -73.5160 165 -73.2360
166 -73.5056 167 -73.3241 168 -73.3504 169 -73.5367 170 -73.6032
171 -73.5258 172 -73.3326 173 -73.3967 174 -73.3495 175 -73.5556
176 -73.6837 177 -73.5469 178 -73.3810 179 -73.4395 180 -73.4873
181 -73.5647 182 -73.4650 183 -73.4343 184 -73.3492 185 -73.4877
186 -73.5617 187 -73.5064 188 -73.5045 189 -73.5628 190 -73.6378
191 -73.5140 192 -73.5429 193 -73.3624 194 -73.5086 195 -73.3763
196 -73.3227 197 -73.5813 198 -73.5803 199 -73.5351 200 -73.5558
201 -73.5629 202 -73.5085 203 -73.6170 204 -73.5846 205 -73.6392
206 -73.7431 207 -73.4061 208 -50.9279 209 -51.0014 210 -50.9125
211 -50.9218 212 -50.9575 213 -50.9205 214 -50.8025 215 -51.0420
216 -50.6353 217 -34.9760 218 -34.9869 219 -35.0026 220 -35.0649
221 -35.1412 222 -34.9771 223 -34.9620 224 -35.0371 225 -35.3619
226 -35.0749 227 -35.1160 228 -35.0874 229 -35.2723 230 -35.1143
231 -35.1503 232 -35.1615 233 -35.0413 234 -34.9818
E-fermi : 0.3566 XC(G=0): -8.4563 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1805 2.00000
2 -19.0463 2.00000
3 -19.0080 2.00000
4 -18.9692 2.00000
5 -18.9505 2.00000
6 -18.9199 2.00000
7 -18.9115 2.00000
8 -18.8600 2.00000
9 -18.8530 2.00000
10 -18.8132 2.00000
11 -18.8016 2.00000
12 -18.7886 2.00000
13 -18.7670 2.00000
14 -18.7483 2.00000
15 -18.7325 2.00000
16 -18.7026 2.00000
17 -18.6723 2.00000
18 -18.6605 2.00000
19 -18.6362 2.00000
20 -18.6232 2.00000
21 -18.5901 2.00000
22 -18.5841 2.00000
23 -18.5610 2.00000
24 -18.5601 2.00000
25 -18.5219 2.00000
26 -18.4861 2.00000
27 -18.4739 2.00000
28 -18.4155 2.00000
29 -18.3851 2.00000
30 -18.3534 2.00000
31 -18.3295 2.00000
32 -18.3158 2.00000
33 -18.3017 2.00000
34 -18.2582 2.00000
35 -18.2463 2.00000
36 -18.1991 2.00000
37 -18.1832 2.00000
38 -18.1659 2.00000
39 -18.1404 2.00000
40 -18.0848 2.00000
41 -18.0595 2.00000
42 -18.0345 2.00000
43 -17.9978 2.00000
44 -17.9575 2.00000
45 -17.9547 2.00000
46 -17.9292 2.00000
47 -17.8929 2.00000
48 -17.8635 2.00000
49 -17.8493 2.00000
50 -17.8367 2.00000
51 -17.8017 2.00000
52 -17.7763 2.00000
53 -17.7553 2.00000
54 -17.7429 2.00000
55 -17.7331 2.00000
56 -17.7166 2.00000
57 -17.7116 2.00000
58 -17.6990 2.00000
59 -17.6918 2.00000
60 -17.6508 2.00000
61 -17.6207 2.00000
62 -17.6120 2.00000
63 -17.5862 2.00000
64 -17.5713 2.00000
65 -17.5574 2.00000
66 -17.5328 2.00000
67 -17.5099 2.00000
68 -17.4465 2.00000
69 -17.4318 2.00000
70 -17.4202 2.00000
71 -17.4069 2.00000
72 -17.3850 2.00000
73 -17.3761 2.00000
74 -17.3622 2.00000
75 -17.3557 2.00000
76 -17.3404 2.00000
77 -17.3355 2.00000
78 -17.3277 2.00000
79 -17.3139 2.00000
80 -17.3001 2.00000
81 -17.2910 2.00000
82 -17.2829 2.00000
83 -17.2790 2.00000
84 -17.2682 2.00000
85 -17.2587 2.00000
86 -17.2557 2.00000
87 -17.2516 2.00000
88 -17.2443 2.00000
89 -17.2394 2.00000
90 -17.2354 2.00000
91 -17.2307 2.00000
92 -17.2235 2.00000
93 -17.2138 2.00000
94 -17.2110 2.00000
95 -17.2091 2.00000
96 -17.2034 2.00000
97 -17.1921 2.00000
98 -17.1877 2.00000
99 -17.1820 2.00000
100 -17.1800 2.00000
101 -17.1729 2.00000
102 -17.1679 2.00000
103 -17.1645 2.00000
104 -17.1605 2.00000
105 -17.1472 2.00000
106 -17.1431 2.00000
107 -17.1384 2.00000
108 -17.1328 2.00000
109 -17.1283 2.00000
110 -17.1272 2.00000
111 -17.1184 2.00000
112 -17.1144 2.00000
113 -17.1106 2.00000
114 -17.1070 2.00000
115 -17.1016 2.00000
116 -17.0991 2.00000
117 -17.0946 2.00000
118 -17.0799 2.00000
119 -17.0771 2.00000
120 -17.0684 2.00000
121 -17.0625 2.00000
122 -17.0540 2.00000
123 -17.0484 2.00000
124 -17.0461 2.00000
125 -17.0342 2.00000
126 -17.0135 2.00000
127 -17.0008 2.00000
128 -16.9863 2.00000
129 -16.9798 2.00000
130 -16.9675 2.00000
131 -16.9608 2.00000
132 -16.9352 2.00000
133 -16.8885 2.00000
134 -16.8736 2.00000
135 -16.8617 2.00000
136 -10.5191 2.00000
137 -10.4757 2.00000
138 -10.4160 2.00000
139 -10.3957 2.00000
140 -10.3579 2.00000
141 -10.3358 2.00000
142 -10.3312 2.00000
143 -10.3115 2.00000
144 -10.2979 2.00000
145 -9.1224 2.00000
146 -8.6949 2.00000
147 -8.6587 2.00000
148 -8.6224 2.00000
149 -8.5924 2.00000
150 -8.4882 2.00000
151 -8.4609 2.00000
152 -8.3534 2.00000
153 -8.3249 2.00000
154 -8.2758 2.00000
155 -8.2565 2.00000
156 -8.2323 2.00000
157 -8.2153 2.00000
158 -8.1530 2.00000
159 -8.1181 2.00000
160 -8.1130 2.00000
161 -8.0610 2.00000
162 -8.0472 2.00000
163 -8.0038 2.00000
164 -7.8881 2.00000
165 -7.8510 2.00000
166 -7.8253 2.00000
167 -7.7906 2.00000
168 -7.7772 2.00000
169 -7.7550 2.00000
170 -7.6839 2.00000
171 -7.6613 2.00000
172 -7.6283 2.00000
173 -7.5581 2.00000
174 -7.4871 2.00000
175 -7.4222 2.00000
176 -7.1941 2.00000
177 -7.1838 2.00000
178 -7.1513 2.00000
179 -7.1435 2.00000
180 -7.0959 2.00000
181 -7.0535 2.00000
182 -7.0468 2.00000
183 -7.0042 2.00000
184 -6.9424 2.00000
185 -6.8705 2.00000
186 -6.5981 2.00000
187 -6.5748 2.00000
188 -6.5637 2.00000
189 -6.5053 2.00000
190 -6.4702 2.00000
191 -6.4322 2.00000
192 -6.4090 2.00000
193 -6.4036 2.00000
194 -6.3698 2.00000
195 -6.3476 2.00000
196 -6.3232 2.00000
197 -6.2555 2.00000
198 -6.2061 2.00000
199 -6.2002 2.00000
200 -6.1769 2.00000
201 -6.1308 2.00000
202 -6.0656 2.00000
203 -6.0442 2.00000
204 -6.0178 2.00000
205 -5.9734 2.00000
206 -5.9498 2.00000
207 -5.9287 2.00000
208 -5.8707 2.00000
209 -5.8646 2.00000
210 -5.8238 2.00000
211 -5.7464 2.00000
212 -5.7398 2.00000
213 -5.6604 2.00000
214 -5.6481 2.00000
215 -5.6041 2.00000
216 -5.5919 2.00000
217 -5.4417 2.00000
218 -5.4195 2.00000
219 -5.3945 2.00000
220 -5.3556 2.00000
221 -5.3500 2.00000
222 -5.3308 2.00000
223 -5.3212 2.00000
224 -5.3020 2.00000
225 -5.2935 2.00000
226 -5.2726 2.00000
227 -5.2550 2.00000
228 -5.2438 2.00000
229 -5.2312 2.00000
230 -5.2215 2.00000
231 -5.2080 2.00000
232 -5.2042 2.00000
233 -5.1844 2.00000
234 -5.1675 2.00000
235 -5.1614 2.00000
236 -5.1420 2.00000
237 -5.1394 2.00000
238 -5.1361 2.00000
239 -5.1205 2.00000
240 -5.1040 2.00000
241 -5.0947 2.00000
242 -5.0865 2.00000
243 -5.0844 2.00000
244 -5.0761 2.00000
245 -5.0657 2.00000
246 -5.0634 2.00000
247 -5.0583 2.00000
248 -5.0521 2.00000
249 -5.0376 2.00000
250 -5.0282 2.00000
251 -5.0218 2.00000
252 -5.0145 2.00000
253 -5.0068 2.00000
254 -4.9974 2.00000
255 -4.9842 2.00000
256 -4.9681 2.00000
257 -4.9649 2.00000
258 -4.9551 2.00000
259 -4.9530 2.00000
260 -4.9376 2.00000
261 -4.9265 2.00000
262 -4.9151 2.00000
263 -4.9002 2.00000
264 -4.8989 2.00000
265 -4.8831 2.00000
266 -4.8772 2.00000
267 -4.8640 2.00000
268 -4.8572 2.00000
269 -4.8424 2.00000
270 -4.8396 2.00000
271 -4.8309 2.00000
272 -4.8135 2.00000
273 -4.7900 2.00000
274 -4.7618 2.00000
275 -4.7535 2.00000
276 -4.7330 2.00000
277 -4.7124 2.00000
278 -4.6685 2.00000
279 -4.6434 2.00000
280 -3.7369 2.00000
281 -3.6701 2.00000
282 -3.6318 2.00000
283 -3.6197 2.00000
284 -3.6142 2.00000
285 -3.5355 2.00000
286 -3.5245 2.00000
287 -3.5109 2.00000
288 -3.4695 2.00000
289 -3.4304 2.00000
290 -3.3695 2.00000
291 -3.3620 2.00000
292 -3.3491 2.00000
293 -3.2948 2.00000
294 -3.2883 2.00000
295 -3.2765 2.00000
296 -3.2260 2.00000
297 -3.1707 2.00000
298 -3.0621 2.00000
299 -3.0259 2.00000
300 -3.0180 2.00000
301 -3.0030 2.00000
302 -2.9954 2.00000
303 -2.9586 2.00000
304 -2.9387 2.00000
305 -2.9346 2.00000
306 -2.9157 2.00000
307 -2.8985 2.00000
308 -2.8830 2.00000
309 -2.8794 2.00000
310 -2.8699 2.00000
311 -2.8652 2.00000
312 -2.8523 2.00000
313 -2.8432 2.00000
314 -2.8319 2.00000
315 -2.8186 2.00000
316 -2.8105 2.00000
317 -2.8005 2.00000
318 -2.7794 2.00000
319 -2.7645 2.00000
320 -2.7444 2.00000
321 -2.7341 2.00000
322 -2.7200 2.00000
323 -2.7076 2.00000
324 -2.7011 2.00000
325 -2.6904 2.00000
326 -2.6705 2.00000
327 -2.6683 2.00000
328 -2.6451 2.00000
329 -2.6326 2.00000
330 -2.6180 2.00000
331 -2.6029 2.00000
332 -2.5863 2.00000
333 -2.5699 2.00000
334 -2.5587 2.00000
335 -2.5471 2.00000
336 -2.5344 2.00000
337 -2.5207 2.00000
338 -2.5118 2.00000
339 -2.5008 2.00000
340 -2.4834 2.00000
341 -2.4768 2.00000
342 -2.4712 2.00000
343 -2.4585 2.00000
344 -2.4434 2.00000
345 -2.4384 2.00000
346 -2.4206 2.00000
347 -2.4176 2.00000
348 -2.4133 2.00000
349 -2.3987 2.00000
350 -2.3963 2.00000
351 -2.3771 2.00000
352 -2.3726 2.00000
353 -2.3552 2.00000
354 -2.3380 2.00000
355 -2.3341 2.00000
356 -2.3312 2.00000
357 -2.3149 2.00000
358 -2.2998 2.00000
359 -2.2820 2.00000
360 -2.2739 2.00000
361 -2.2626 2.00000
362 -2.2453 2.00000
363 -2.2312 2.00000
364 -2.2181 2.00000
365 -2.2115 2.00000
366 -2.2081 2.00000
367 -2.1679 2.00000
368 -2.1616 2.00000
369 -2.1367 2.00000
370 -2.1256 2.00000
371 -2.1189 2.00000
372 -2.1106 2.00000
373 -2.0857 2.00000
374 -2.0788 2.00000
375 -2.0692 2.00000
376 -2.0544 2.00000
377 -2.0394 2.00000
378 -2.0324 2.00000
379 -2.0155 2.00000
380 -2.0038 2.00000
381 -1.9988 2.00000
382 -1.9940 2.00000
383 -1.9744 2.00000
384 -1.9711 2.00000
385 -1.9643 2.00000
386 -1.9590 2.00000
387 -1.9483 2.00000
388 -1.9408 2.00000
389 -1.9355 2.00000
390 -1.9157 2.00000
391 -1.9122 2.00000
392 -1.8982 2.00000
393 -1.8939 2.00000
394 -1.8823 2.00000
395 -1.8694 2.00000
396 -1.8642 2.00000
397 -1.8553 2.00000
398 -1.8435 2.00000
399 -1.8314 2.00000
400 -1.8294 2.00000
401 -1.8221 2.00000
402 -1.8141 2.00000
403 -1.8065 2.00000
404 -1.7887 2.00000
405 -1.7779 2.00000
406 -1.7640 2.00000
407 -1.7586 2.00000
408 -1.7504 2.00000
409 -1.7473 2.00000
410 -1.7316 2.00000
411 -1.7245 2.00000
412 -1.7190 2.00000
413 -1.7088 2.00000
414 -1.6959 2.00000
415 -1.6834 2.00000
416 -1.6742 2.00000
417 -1.6723 2.00000
418 -1.6553 2.00000
419 -1.6498 2.00000
420 -1.6442 2.00000
421 -1.6362 2.00000
422 -1.6139 2.00000
423 -1.6114 2.00000
424 -1.6106 2.00000
425 -1.6008 2.00000
426 -1.5914 2.00000
427 -1.5790 2.00000
428 -1.5708 2.00000
429 -1.5552 2.00000
430 -1.5374 2.00000
431 -1.5287 2.00000
432 -1.5255 2.00000
433 -1.5133 2.00000
434 -1.5097 2.00000
435 -1.5040 2.00000
436 -1.4906 2.00000
437 -1.4797 2.00000
438 -1.4672 2.00000
439 -1.4634 2.00000
440 -1.4390 2.00000
441 -1.4222 2.00000
442 -1.4146 2.00000
443 -1.4000 2.00000
444 -1.3937 2.00000
445 -1.3762 2.00000
446 -1.3665 2.00000
447 -1.3604 2.00000
448 -1.3508 2.00000
449 -1.3398 2.00000
450 -1.3363 2.00000
451 -1.3206 2.00000
452 -1.3161 2.00000
453 -1.2989 2.00000
454 -1.2914 2.00000
455 -1.2818 2.00000
456 -1.2727 2.00000
457 -1.2663 2.00000
458 -1.2623 2.00000
459 -1.2513 2.00000
460 -1.2413 2.00000
461 -1.2280 2.00000
462 -1.2058 2.00000
463 -1.2026 2.00000
464 -1.1907 2.00000
465 -1.1879 2.00000
466 -1.1752 2.00000
467 -1.1626 2.00000
468 -1.1535 2.00000
469 -1.1451 2.00000
470 -1.1284 2.00000
471 -1.1181 2.00000
472 -1.1049 2.00000
473 -1.0831 2.00000
474 -1.0789 2.00000
475 -1.0753 2.00000
476 -1.0642 2.00000
477 -1.0444 2.00000
478 -1.0381 2.00000
479 -1.0207 2.00000
480 -1.0003 2.00000
481 -0.9971 2.00000
482 -0.9813 2.00000
483 -0.9751 2.00000
484 -0.9572 2.00000
485 -0.9418 2.00000
486 -0.9322 2.00000
487 -0.9221 2.00000
488 -0.9056 2.00000
489 -0.9026 2.00000
490 -0.8934 2.00000
491 -0.8773 2.00000
492 -0.8650 2.00000
493 -0.8594 2.00000
494 -0.8477 2.00000
495 -0.8351 2.00000
496 -0.8303 2.00000
497 -0.8283 2.00000
498 -0.8117 2.00000
499 -0.8051 2.00000
500 -0.7994 2.00000
501 -0.7897 2.00000
502 -0.7799 2.00000
503 -0.7623 2.00000
504 -0.7524 2.00000
505 -0.7481 2.00000
506 -0.7330 2.00000
507 -0.7291 2.00000
508 -0.7136 2.00000
509 -0.7126 2.00000
510 -0.7017 2.00000
511 -0.6999 2.00000
512 -0.6842 2.00000
513 -0.6762 2.00000
514 -0.6632 2.00000
515 -0.6537 2.00000
516 -0.6419 2.00000
517 -0.6343 2.00000
518 -0.6263 2.00000
519 -0.6131 2.00000
520 -0.6049 2.00000
521 -0.5969 2.00000
522 -0.5849 2.00000
523 -0.5805 2.00000
524 -0.5695 2.00000
525 -0.5589 2.00000
526 -0.5429 2.00000
527 -0.5419 2.00000
528 -0.5206 2.00000
529 -0.5106 2.00000
530 -0.5077 2.00000
531 -0.4924 2.00000
532 -0.4634 2.00000
533 -0.4470 2.00000
534 -0.4425 2.00000
535 -0.4282 2.00000
536 -0.4159 2.00000
537 -0.4108 2.00000
538 -0.4040 2.00000
539 -0.3868 2.00000
540 -0.3845 2.00000
541 -0.3780 2.00000
542 -0.3619 2.00000
543 -0.3469 2.00001
544 -0.3317 2.00001
545 -0.3286 2.00001
546 -0.3224 2.00002
547 -0.3053 2.00003
548 -0.2970 2.00004
549 -0.2906 2.00005
550 -0.2622 2.00011
551 -0.2557 2.00013
552 -0.2441 2.00018
553 -0.2417 2.00020
554 -0.2385 2.00021
555 -0.2160 2.00039
556 -0.2051 2.00052
557 -0.1922 2.00073
558 -0.1794 2.00100
559 -0.1747 2.00112
560 -0.1393 2.00254
561 -0.1285 2.00321
562 -0.1026 2.00548
563 -0.0919 2.00677
564 -0.0823 2.00812
565 -0.0585 2.01242
566 -0.0343 2.01848
567 0.0222 2.03957
568 0.0843 2.06616
569 0.1083 2.07083
570 0.1353 2.06587
571 0.1373 2.06491
572 0.1818 2.01319
573 0.1845 2.00784
574 0.1960 1.98173
575 0.2211 1.90347
576 0.2594 1.72464
577 5.6020 -0.00000
578 6.5685 0.00000
579 6.6335 0.00000
580 6.6589 0.00000
581 6.6864 0.00000
582 6.7455 0.00000
583 6.8017 0.00000
584 7.2019 0.00000
585 7.2413 0.00000
586 7.3228 0.00000
587 7.3509 0.00000
588 7.3584 0.00000
589 7.3814 0.00000
590 7.4112 0.00000
591 7.4437 0.00000
592 7.4550 0.00000
593 7.4868 0.00000
594 7.5417 0.00000
595 7.5716 0.00000
596 7.8033 0.00000
597 7.8760 0.00000
598 7.8856 0.00000
599 7.9180 0.00000
600 7.9620 0.00000
601 7.9693 0.00000
602 7.9838 0.00000
603 8.0247 0.00000
604 8.0370 0.00000
605 8.1026 0.00000
606 8.1161 0.00000
607 8.1765 0.00000
608 8.1818 0.00000
609 8.2304 0.00000
610 8.2425 0.00000
611 8.2674 0.00000
612 8.2777 0.00000
613 8.3017 0.00000
614 8.3099 0.00000
615 8.3546 0.00000
616 8.3750 0.00000
617 8.4005 0.00000
618 8.4218 0.00000
619 8.4407 0.00000
620 8.4806 0.00000
621 8.4968 0.00000
622 8.5221 0.00000
623 8.5384 0.00000
624 8.5605 0.00000
625 8.5750 0.00000
626 8.5945 0.00000
627 8.6119 0.00000
628 8.6489 0.00000
629 8.6664 0.00000
630 8.6870 0.00000
631 8.6987 0.00000
632 8.7137 0.00000
633 8.7353 0.00000
634 8.7483 0.00000
635 8.7895 0.00000
636 8.8190 0.00000
637 8.8325 0.00000
638 8.8651 0.00000
639 8.8811 0.00000
640 8.9077 0.00000
641 8.9128 0.00000
642 8.9360 0.00000
643 8.9508 0.00000
644 8.9770 0.00000
645 8.9938 0.00000
646 9.0019 0.00000
647 9.0163 0.00000
648 9.0518 0.00000
649 9.0641 0.00000
650 9.0804 0.00000
651 9.1011 0.00000
652 9.1377 0.00000
653 9.1472 0.00000
654 9.1594 0.00000
655 9.1642 0.00000
656 9.1714 0.00000
657 9.1914 0.00000
658 9.2190 0.00000
659 9.2308 0.00000
660 9.2365 0.00000
661 9.2628 0.00000
662 9.2809 0.00000
663 9.2852 0.00000
664 9.2927 0.00000
665 9.3134 0.00000
666 9.3235 0.00000
667 9.3503 0.00000
668 9.3777 0.00000
669 9.3831 0.00000
670 9.3981 0.00000
671 9.4171 0.00000
672 9.4274 0.00000
673 9.4404 0.00000
674 9.4537 0.00000
675 9.4727 0.00000
676 9.4938 0.00000
677 9.4992 0.00000
678 9.5216 0.00000
679 9.5331 0.00000
680 9.5434 0.00000
681 9.5786 0.00000
682 9.5835 0.00000
683 9.5938 0.00000
684 9.6080 0.00000
685 9.6141 0.00000
686 9.6330 0.00000
687 9.6353 0.00000
688 9.6536 0.00000
689 9.6695 0.00000
690 9.6838 0.00000
691 9.6909 0.00000
692 9.6959 0.00000
693 9.7166 0.00000
694 9.7292 0.00000
695 9.7529 0.00000
696 9.7722 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.907 26.383 0.001 -0.003 -0.001 0.002 -0.006 -0.002
26.383 36.819 0.001 -0.004 -0.001 0.002 -0.008 -0.002
0.001 0.001 4.235 -0.000 0.000 7.897 -0.000 0.000
-0.003 -0.004 -0.000 4.236 -0.000 -0.000 7.897 -0.000
-0.001 -0.001 0.000 -0.000 4.235 0.000 -0.000 7.896
0.002 0.002 7.897 -0.000 0.000 14.735 -0.001 0.001
-0.006 -0.008 -0.000 7.897 -0.000 -0.001 14.735 -0.000
-0.002 -0.002 0.000 -0.000 7.896 0.001 -0.000 14.733
total augmentation occupancy for first ion, spin component: 1
12.853 -6.778 0.162 0.157 0.190 -0.061 -0.064 -0.076
-6.778 3.709 -0.109 -0.083 -0.117 0.037 0.034 0.045
0.162 -0.109 5.909 0.057 -0.303 -1.938 -0.020 0.117
0.157 -0.083 0.057 6.232 -0.097 -0.020 -2.072 0.031
0.190 -0.117 -0.303 -0.097 5.645 0.116 0.030 -1.838
-0.061 0.037 -1.938 -0.020 0.116 0.655 0.008 -0.044
-0.064 0.034 -0.020 -2.072 0.030 0.008 0.708 -0.011
-0.076 0.045 0.117 0.031 -1.838 -0.044 -0.011 0.618
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13843.75405-13551.10101-11368.88248 182.68376 363.26702 191.60251
Hartree 9320.76819 9433.62724 9917.46086 78.79942 180.60921 79.90969
E(xc) -5299.61070 -5298.88323 -5295.54881 0.35675 0.30447 0.11437
Local -12292.35943-12663.80790-15131.67071 -250.66920 -519.91078 -254.34197
n-local -1145.58583 -1151.40555 -1074.85756 2.84208 2.90893 2.22715
augment 586.01153 585.16318 566.38203 -0.65958 -1.61758 -1.09950
Kinetic 21200.87331 21164.52464 20812.10620 -18.75530 -36.27851 -23.01511
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -45.0109749 -53.2366278 -146.3644706 -5.4020678 -10.7172452 -4.6028624
in kB -22.5780350 -26.7041193 -73.4181418 -2.7097408 -5.3758964 -2.3088500
external PRESSURE = -40.9000987 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.395E+01 -.196E+02 0.142E+02 -.348E+01 0.194E+02 -.131E+02 -.485E+00 0.104E+00 -.108E+01 -.239E-02 -.370E-02 -.490E-03
0.957E+01 -.659E+01 -.412E+01 -.945E+01 0.838E+01 0.478E+01 -.342E+00 -.138E+01 -.464E+00 -.166E-02 -.311E-02 -.189E-02
0.149E+02 -.917E+01 0.976E+01 -.140E+02 0.829E+01 -.867E+01 -.725E+00 0.620E+00 -.959E+00 -.128E-02 0.249E-02 -.325E-02
0.387E+01 -.332E+00 -.441E+01 -.554E+01 0.562E+00 0.517E+01 0.175E+01 -.437E-01 -.499E+00 -.121E-02 0.224E-02 -.167E-02
0.392E+02 -.214E+02 0.401E+02 -.412E+02 0.188E+02 -.429E+02 0.236E+01 0.281E+01 0.254E+01 -.376E-02 0.642E-03 0.182E-02
0.943E+01 -.443E+02 0.357E+02 -.117E+02 0.480E+02 -.398E+02 0.184E+01 -.347E+01 0.434E+01 0.129E-04 -.483E-02 0.138E-02
0.136E+02 0.187E+02 0.191E+02 -.123E+02 -.172E+02 -.168E+02 -.104E+01 -.159E+01 -.274E+01 -.205E-02 0.316E-02 0.118E-02
-.138E+02 0.567E+02 -.233E+02 0.108E+02 -.597E+02 0.247E+02 0.325E+01 0.326E+01 -.142E+01 -.249E-03 0.429E-02 0.181E-02
-.910E+01 0.135E+02 -.487E+01 0.727E+01 -.129E+02 0.377E+01 0.152E+01 -.110E+01 0.100E+01 0.203E-02 0.591E-02 -.212E-02
0.562E+02 0.427E+01 -.442E+02 -.572E+02 -.322E+01 0.477E+02 0.118E+01 -.112E+01 -.348E+01 0.296E-03 0.482E-02 0.459E-03
0.205E+02 -.226E+00 0.846E+01 -.189E+02 0.508E+00 -.738E+01 -.180E+01 -.178E+00 -.111E+01 0.601E-02 0.388E-02 -.430E-02
0.518E+01 -.538E+01 -.640E+01 -.613E+01 0.420E+01 0.551E+01 0.837E+00 0.110E+01 0.676E+00 0.103E-02 0.483E-02 -.452E-02
-.702E+02 0.181E+02 0.248E+02 0.718E+02 -.166E+02 -.261E+02 -.187E+01 -.182E+01 0.142E+01 0.107E-02 0.206E-02 0.209E-02
0.134E+02 0.190E+02 -.781E+01 -.124E+02 -.194E+02 0.666E+01 -.889E+00 0.239E+00 0.121E+01 -.145E-02 0.794E-02 -.208E-02
-.273E+01 -.553E+00 -.112E+01 0.282E+01 0.256E+00 0.595E-01 0.514E-01 0.596E+00 0.518E+00 0.521E-02 0.396E-03 0.588E-02
0.123E+02 -.623E+01 -.144E+01 -.121E+02 0.476E+01 0.161E+01 -.132E+00 0.134E+01 0.633E-01 0.170E-02 0.480E-02 0.336E-02
-.389E+02 0.102E+02 0.231E+02 0.440E+02 -.906E+01 -.241E+02 -.553E+01 -.153E+01 0.926E+00 0.724E-02 -.758E-03 0.211E-03
0.331E+02 0.854E+01 -.349E+02 -.361E+02 -.511E+01 0.387E+02 0.302E+01 -.330E+01 -.386E+01 0.974E-03 -.434E-02 -.773E-03
-.438E+01 0.775E+01 -.968E+01 0.314E+01 -.647E+01 0.853E+01 0.122E+01 -.990E+00 0.139E+01 0.139E-02 -.581E-02 -.505E-02
0.259E+02 -.789E+01 -.157E+02 -.240E+02 0.583E+01 0.131E+02 -.184E+01 0.197E+01 0.263E+01 -.169E-02 -.586E-02 -.625E-02
-.471E+02 0.106E+02 0.279E+02 0.516E+02 -.931E+01 -.285E+02 -.466E+01 -.141E+01 0.718E+00 0.378E-02 -.421E-02 0.295E-02
0.429E+02 0.109E+02 -.400E+02 -.448E+02 -.749E+01 0.425E+02 0.191E+01 -.355E+01 -.234E+01 0.195E-03 -.418E-02 0.238E-02
-.374E+01 -.423E+01 -.781E+01 0.216E+01 0.554E+01 0.645E+01 0.173E+01 -.146E+01 0.129E+01 0.866E-03 -.302E-02 0.334E-02
0.137E+02 -.166E+02 -.114E+02 -.124E+02 0.141E+02 0.947E+01 -.116E+01 0.231E+01 0.240E+01 0.107E-03 -.989E-02 0.303E-02
0.647E+01 -.231E+02 0.196E+02 -.509E+01 0.227E+02 -.178E+02 -.162E+01 0.114E-01 -.187E+01 0.669E-04 -.285E-02 -.484E-03
-.162E+02 -.328E+01 0.189E+01 0.152E+02 0.358E+01 -.119E+01 0.751E+00 -.231E+00 -.659E+00 0.239E-02 -.167E-05 -.346E-03
0.521E+01 -.550E+01 0.140E+02 -.498E+01 0.463E+01 -.136E+02 -.736E-01 0.341E+00 -.580E+00 0.465E-04 0.338E-02 -.212E-02
-.233E+01 0.694E+01 0.123E+02 0.252E+01 -.616E+01 -.109E+02 -.778E-01 -.643E+00 -.147E+01 0.724E-03 0.338E-02 0.114E-03
0.115E+02 -.145E+02 -.101E+01 -.962E+01 0.143E+02 0.179E+01 -.210E+01 0.170E-01 -.938E+00 0.504E-03 0.885E-03 0.200E-02
0.237E+00 -.476E+02 0.465E+02 -.263E+01 0.500E+02 -.497E+02 0.199E+01 -.219E+01 0.313E+01 0.274E-02 -.285E-02 0.381E-03
0.183E+02 0.970E+01 -.157E+01 -.171E+02 -.932E+01 0.236E+01 -.105E+01 -.412E+00 -.605E+00 -.771E-03 0.537E-02 0.131E-02
-.755E+01 0.643E+02 -.269E+02 0.559E+01 -.675E+02 0.276E+02 0.215E+01 0.345E+01 -.841E+00 0.172E-02 0.135E-02 0.257E-03
-.530E+01 0.119E+02 -.107E+02 0.541E+01 -.111E+02 0.875E+01 -.449E+00 -.755E+00 0.212E+01 -.414E-02 0.565E-02 -.261E-02
0.145E+02 0.386E+01 -.562E+01 -.119E+02 -.415E+01 0.384E+01 -.259E+01 0.351E+00 0.188E+01 0.393E-03 0.450E-02 0.186E-03
-.223E+02 0.831E+01 -.344E+02 0.253E+02 -.102E+02 0.382E+02 -.315E+01 0.168E+01 -.381E+01 -.470E-02 0.496E-02 -.214E-02
0.501E+02 -.132E+02 0.260E+02 -.537E+02 0.109E+02 -.275E+02 0.402E+01 0.220E+01 0.169E+01 -.581E-02 -.240E-02 0.212E-02
0.725E+00 0.140E+02 -.920E+01 -.922E+00 -.136E+02 0.769E+01 -.137E+00 -.555E+00 0.175E+01 0.164E-02 0.604E-02 0.220E-02
-.937E+01 0.112E+02 -.801E+01 0.926E+01 -.121E+02 0.787E+01 -.274E+00 0.959E+00 0.227E+00 -.123E-02 0.260E-02 -.311E-02
0.582E+01 0.335E+01 -.310E+00 -.574E+01 -.303E+01 0.112E+00 0.219E-01 -.409E+00 -.736E-01 -.142E-02 0.187E-02 0.537E-02
0.729E+00 0.846E+01 -.482E+01 -.722E-01 -.822E+01 0.459E+01 -.328E+00 -.216E+00 0.598E+00 -.629E-02 0.345E-02 -.173E-02
0.632E+01 -.413E+01 -.331E+01 -.498E+01 0.258E+01 0.313E+01 -.137E+01 0.126E+01 -.249E-01 -.554E-02 -.316E-02 -.366E-02
-.651E+01 0.721E+01 0.106E+02 0.586E+01 -.721E+01 -.101E+02 0.686E+00 -.375E+00 -.605E+00 -.380E-02 -.311E-02 0.215E-02
-.103E+02 0.145E+02 -.186E+01 0.855E+01 -.119E+02 0.196E+01 0.180E+01 -.250E+01 0.628E-01 -.260E-02 -.744E-02 -.499E-02
0.151E+02 -.414E+01 -.170E+02 -.131E+02 0.347E+01 0.150E+02 -.202E+01 0.840E+00 0.238E+01 -.186E-02 -.346E-02 -.398E-02
0.149E+02 -.667E+00 0.444E+00 -.131E+02 0.350E+00 -.802E+00 -.195E+01 0.430E+00 0.291E+00 -.187E-02 -.694E-02 0.353E-02
-.170E+02 0.709E+01 0.615E+00 0.169E+02 -.741E+01 0.816E-01 0.176E+00 0.158E+00 -.646E+00 -.696E-02 -.999E-04 -.101E-02
-.996E+01 -.150E+01 -.314E+01 0.893E+01 0.301E+01 0.268E+01 0.906E+00 -.159E+01 0.409E+00 -.135E-02 -.724E-02 0.376E-02
0.167E+01 -.144E+02 -.594E+00 -.148E+00 0.134E+02 0.730E+00 -.157E+01 0.117E+01 0.122E+00 -.110E-02 -.576E-02 0.303E-02
0.147E+01 -.169E+02 0.140E+02 0.166E+00 0.168E+02 -.130E+02 -.221E+01 0.118E+00 -.741E+00 0.267E-02 -.163E-02 -.200E-02
-.648E+02 -.106E+02 -.207E+02 0.678E+02 0.890E+01 0.219E+02 -.340E+01 0.200E+01 -.140E+01 0.114E-02 -.362E-03 0.841E-04
-.104E+01 -.136E+02 0.505E+01 0.153E+01 0.123E+02 -.534E+01 -.366E+00 0.116E+01 0.814E+00 0.950E-03 0.767E-04 -.170E-02
-.232E+02 0.746E+01 0.160E+01 0.212E+02 -.731E+01 -.630E+00 0.209E+01 0.132E-01 -.782E+00 0.218E-03 0.110E-03 -.109E-02
-.665E+01 -.111E+02 -.186E+01 0.788E+01 0.109E+02 0.242E+01 -.125E+01 -.689E-02 -.785E+00 0.219E-02 0.207E-02 0.205E-02
-.651E+01 -.568E+02 0.455E+02 0.393E+01 0.587E+02 -.482E+02 0.226E+01 -.180E+01 0.265E+01 0.805E-03 -.709E-03 0.120E-02
0.418E+01 0.216E+02 -.575E+00 -.351E+01 -.207E+02 0.198E+01 -.966E+00 -.117E+01 -.150E+01 0.225E-02 0.270E-02 0.108E-02
-.192E+02 0.643E+02 -.186E+02 0.169E+02 -.677E+02 0.203E+02 0.273E+01 0.371E+01 -.175E+01 -.489E-03 -.302E-04 0.817E-03
-.913E+01 0.107E+02 -.465E+01 0.860E+01 -.954E+01 0.409E+01 0.481E+00 -.121E+01 0.605E+00 0.107E-02 -.129E-02 -.168E-02
-.602E+01 0.369E+01 -.323E+01 0.782E+01 -.543E+01 0.247E+01 -.171E+01 0.186E+01 0.766E+00 0.351E-03 0.179E-02 0.153E-02
0.268E+00 -.340E+01 0.108E+02 -.174E+00 0.320E+01 -.104E+02 -.164E+00 0.551E+00 -.727E+00 -.538E-03 -.217E-03 0.824E-03
-.132E+02 0.481E+01 0.102E+02 0.125E+02 -.526E+01 -.955E+01 0.775E+00 0.345E+00 -.672E+00 0.294E-02 -.169E-03 -.191E-03
-.237E+02 0.404E+01 -.125E+02 0.219E+02 -.466E+01 0.107E+02 0.177E+01 0.666E+00 0.179E+01 -.154E-02 0.294E-03 0.957E-03
0.759E+00 0.318E+01 -.804E+01 0.796E-01 -.499E+01 0.771E+01 -.121E+01 0.164E+01 0.355E+00 0.432E-02 0.114E-02 -.231E-02
-.391E+01 -.287E+01 -.766E+01 0.369E+01 0.281E+01 0.725E+01 0.220E+00 0.112E+00 0.267E+00 -.236E-02 -.124E-02 0.207E-02
0.283E+01 0.479E+01 -.112E+02 -.221E+01 -.453E+01 0.111E+02 -.391E+00 -.877E-01 0.401E+00 0.213E-02 -.534E-03 -.712E-03
-.542E+02 0.175E+02 0.222E+02 0.586E+02 -.155E+02 -.233E+02 -.451E+01 -.202E+01 0.102E+01 0.124E-02 0.333E-02 -.361E-02
-.226E+02 -.711E+00 0.551E+01 0.215E+02 0.187E+00 -.528E+01 0.129E+01 0.692E+00 -.245E+00 0.214E-02 -.102E-02 0.163E-03
-.192E+02 -.160E+01 -.146E+01 0.178E+02 0.151E+01 0.593E+00 0.155E+01 0.222E+00 0.882E+00 0.795E-03 -.836E-03 -.333E-02
0.503E+01 0.121E+01 -.332E+01 -.349E+01 -.313E+00 0.341E+01 -.159E+01 -.937E+00 0.250E+00 0.348E-02 0.641E-04 -.438E-02
0.124E+01 -.273E+00 -.235E+01 -.187E+00 0.994E+00 0.237E+01 -.121E+01 -.926E+00 -.126E+00 -.145E-03 -.203E-02 0.272E-02
0.209E+02 -.148E+01 -.335E+02 -.238E+02 0.315E+01 0.377E+02 0.254E+01 -.140E+01 -.447E+01 0.526E-02 -.489E-04 0.244E-02
-.940E+01 -.120E+02 -.107E+02 0.863E+01 0.125E+02 0.957E+01 0.706E+00 -.620E+00 0.141E+01 0.334E-03 -.175E-02 0.204E-02
0.161E+02 -.772E+01 -.132E+01 -.139E+02 0.693E+01 0.756E+00 -.207E+01 0.129E+01 0.613E+00 0.132E-02 -.100E-02 0.287E-02
0.133E+02 -.681E+02 -.714E+02 -.149E+02 0.819E+02 0.891E+02 0.156E+01 -.139E+02 -.179E+02 0.199E-03 -.986E-02 -.648E-02
0.209E+02 0.251E+02 0.487E+02 -.224E+02 -.375E+02 -.632E+02 0.165E+01 0.122E+02 0.147E+02 -.149E-02 0.145E-02 -.418E-02
-.214E+01 -.527E+02 0.860E+02 0.455E+01 0.641E+02 -.101E+03 -.245E+01 -.114E+02 0.152E+02 -.439E-02 -.282E-02 -.332E-02
0.358E+02 0.346E+02 -.107E+03 -.361E+02 -.465E+02 0.124E+03 0.249E+00 0.119E+02 -.174E+02 -.604E-03 0.793E-02 0.146E-02
0.577E+02 -.174E+01 0.819E+02 -.708E+02 0.255E+01 -.982E+02 0.132E+02 -.815E+00 0.164E+02 0.716E-03 0.382E-02 -.175E-02
0.604E+02 0.130E+02 -.833E+02 -.747E+02 -.173E+02 0.100E+03 0.141E+02 0.444E+01 -.172E+02 0.259E-02 0.330E-02 -.259E-02
-.452E+01 -.657E+02 -.628E+02 0.168E+02 0.742E+02 0.779E+02 -.124E+02 -.851E+01 -.152E+02 -.667E-02 -.127E-02 0.188E-02
-.210E+02 -.801E+02 -.503E+02 0.315E+02 0.917E+02 0.653E+02 -.103E+02 -.114E+02 -.151E+02 -.160E-02 -.532E-02 0.494E-02
0.229E+02 -.294E+02 0.755E+02 -.248E+02 0.383E+02 -.873E+02 0.164E+01 -.867E+01 0.121E+02 -.575E-02 -.427E-03 -.597E-03
-.139E+01 0.960E+02 -.754E+02 0.481E+01 -.109E+03 0.910E+02 -.357E+01 0.128E+02 -.158E+02 -.279E-02 0.112E-01 0.121E-02
0.528E+02 0.393E+02 0.457E+02 -.638E+02 -.446E+02 -.582E+02 0.108E+02 0.526E+01 0.128E+02 -.109E-02 0.741E-02 0.172E-02
0.392E+02 0.251E+01 -.770E+02 -.501E+02 0.236E+01 0.939E+02 0.111E+02 -.482E+01 -.169E+02 0.125E-02 0.858E-02 0.296E-02
-.420E+02 -.106E+02 -.388E+02 0.548E+02 0.523E+01 0.550E+02 -.126E+02 0.516E+01 -.167E+02 -.837E-02 -.964E-02 0.241E-02
-.202E+02 -.349E+02 0.926E+02 0.315E+02 0.348E+02 -.107E+03 -.114E+02 0.101E+00 0.143E+02 -.463E-02 -.363E-02 0.433E-03
-.932E+01 -.226E+02 -.470E+02 0.141E+02 0.329E+02 0.597E+02 -.478E+01 -.101E+02 -.131E+02 -.221E-02 0.156E-02 -.306E-02
0.114E+02 0.668E+02 0.535E+02 -.743E+01 -.810E+02 -.702E+02 -.380E+01 0.140E+02 0.169E+02 0.118E-02 0.112E-01 -.262E-02
0.275E+02 -.415E+02 0.688E+02 -.325E+02 0.537E+02 -.851E+02 0.498E+01 -.122E+02 0.166E+02 0.925E-02 0.662E-02 -.384E-02
0.345E+02 0.174E+02 -.839E+02 -.381E+02 -.275E+02 0.990E+02 0.376E+01 0.105E+02 -.150E+02 0.373E-02 -.449E-03 -.666E-02
0.401E+02 -.423E+02 0.769E+02 -.536E+02 0.526E+02 -.938E+02 0.137E+02 -.103E+02 0.168E+02 -.327E-02 0.650E-02 -.653E-02
0.590E+02 0.468E+02 -.840E+02 -.724E+02 -.586E+02 0.100E+03 0.134E+02 0.120E+02 -.163E+02 0.653E-02 0.870E-02 -.440E-02
-.937E+02 0.645E+02 0.658E+02 0.107E+03 -.767E+02 -.806E+02 -.136E+02 0.125E+02 0.148E+02 -.341E-02 0.491E-02 -.730E-03
-.336E+02 -.149E+02 -.275E+02 0.377E+02 0.258E+02 0.403E+02 -.404E+01 -.108E+02 -.132E+02 -.519E-03 0.286E-02 0.386E-02
0.539E+01 0.631E+02 0.722E+02 -.325E+01 -.763E+02 -.898E+02 -.216E+01 0.132E+02 0.177E+02 0.114E-02 0.103E-01 0.515E-02
0.291E+02 -.207E+02 0.812E+02 -.428E+02 0.295E+02 -.983E+02 0.138E+02 -.870E+01 0.175E+02 0.326E-02 -.486E-03 0.453E-02
0.514E+02 0.231E+02 -.908E+02 -.583E+02 -.341E+02 0.108E+03 0.703E+01 0.111E+02 -.170E+02 0.368E-02 0.249E-02 0.161E-03
0.566E+02 -.296E+02 0.714E+02 -.691E+02 0.385E+02 -.861E+02 0.126E+02 -.904E+01 0.147E+02 0.351E-02 0.304E-02 0.805E-02
0.425E+02 0.479E+02 -.617E+02 -.537E+02 -.604E+02 0.748E+02 0.113E+02 0.126E+02 -.130E+02 0.738E-02 0.584E-02 0.700E-02
-.281E+02 -.139E+02 -.654E+02 0.415E+02 0.225E+02 0.788E+02 -.136E+02 -.883E+01 -.134E+02 -.102E-02 0.782E-02 -.560E-02
-.433E+02 0.448E+02 0.641E+02 0.570E+02 -.520E+02 -.803E+02 -.133E+02 0.732E+01 0.166E+02 -.283E-02 0.579E-02 -.689E-02
-.213E+02 -.437E+02 -.476E+02 0.268E+02 0.558E+02 0.634E+02 -.545E+01 -.122E+02 -.161E+02 0.101E-01 0.157E-02 -.522E-02
-.815E+01 0.657E+02 0.539E+02 0.146E+02 -.786E+02 -.721E+02 -.633E+01 0.130E+02 0.185E+02 -.960E-03 -.513E-02 -.108E-01
0.297E+02 -.148E+02 0.671E+02 -.388E+02 0.230E+02 -.820E+02 0.916E+01 -.826E+01 0.150E+02 0.748E-02 -.235E-02 0.864E-03
0.736E+01 0.261E+02 -.615E+02 -.650E+01 -.372E+02 0.741E+02 -.104E+01 0.108E+02 -.131E+02 -.319E-02 -.136E-02 -.349E-02
0.725E+02 -.260E+02 0.759E+02 -.882E+02 0.332E+02 -.961E+02 0.157E+02 -.732E+01 0.205E+02 0.104E-02 -.129E-01 -.781E-02
0.547E+02 0.355E+02 -.759E+02 -.666E+02 -.437E+02 0.913E+02 0.120E+02 0.836E+01 -.155E+02 0.481E-02 -.492E-02 -.839E-02
-.786E+02 0.322E+02 0.718E+02 0.919E+02 -.402E+02 -.862E+02 -.135E+02 0.821E+01 0.144E+02 0.503E-02 0.158E-02 0.227E-02
-.525E+02 -.358E+02 -.397E+02 0.620E+02 0.445E+02 0.541E+02 -.957E+01 -.893E+01 -.145E+02 0.101E-01 0.183E-03 0.362E-02
-.195E+02 0.610E+02 0.763E+02 0.281E+02 -.760E+02 -.967E+02 -.864E+01 0.152E+02 0.204E+02 0.159E-02 -.117E-01 0.596E-02
0.406E+02 -.161E+02 0.571E+02 -.528E+02 0.223E+02 -.689E+02 0.123E+02 -.610E+01 0.120E+02 0.244E-02 -.438E-02 0.409E-02
-.318E+02 -.340E+01 -.487E+02 0.417E+02 -.920E+01 0.608E+02 -.100E+02 0.122E+02 -.125E+02 -.251E-02 -.105E-01 0.843E-02
0.520E+02 -.492E+02 0.627E+02 -.666E+02 0.584E+02 -.799E+02 0.149E+02 -.921E+01 0.173E+02 0.641E-02 -.131E-01 0.637E-02
0.623E+02 0.298E+02 -.799E+02 -.757E+02 -.384E+02 0.962E+02 0.134E+02 0.875E+01 -.164E+02 0.264E-02 -.672E-02 0.513E-02
-.493E+02 0.607E+02 0.421E+02 0.633E+02 -.741E+02 -.518E+02 -.134E+02 0.136E+02 0.103E+02 0.659E-02 -.521E-03 -.267E-02
0.126E+02 -.789E+02 -.757E+02 -.161E+02 0.939E+02 0.955E+02 0.364E+01 -.150E+02 -.201E+02 -.221E-03 -.130E-01 -.402E-02
0.236E+02 0.336E+02 0.609E+02 -.314E+02 -.458E+02 -.738E+02 0.785E+01 0.123E+02 0.128E+02 0.452E-02 0.236E-02 -.206E-02
-.376E+02 -.539E+02 0.819E+02 0.484E+02 0.656E+02 -.945E+02 -.111E+02 -.112E+02 0.128E+02 -.141E-02 -.144E-02 -.452E-02
-.114E+02 0.572E+02 -.686E+02 0.143E+02 -.711E+02 0.849E+02 -.316E+01 0.136E+02 -.165E+02 -.732E-04 0.939E-02 0.481E-02
0.377E+02 -.905E+01 0.776E+02 -.494E+02 0.943E+01 -.928E+02 0.114E+02 -.334E+00 0.155E+02 0.349E-02 0.290E-02 -.301E-02
0.395E+02 -.190E+02 -.587E+02 -.512E+02 0.242E+02 0.753E+02 0.119E+02 -.517E+01 -.167E+02 0.330E-02 0.463E-02 -.291E-02
-.552E+02 -.798E+01 -.863E+02 0.705E+02 0.682E+01 0.104E+03 -.150E+02 0.124E+01 -.183E+02 -.184E-03 0.172E-02 0.121E-03
-.349E+02 -.692E+01 0.662E+02 0.498E+02 0.515E+01 -.821E+02 -.147E+02 0.171E+01 0.162E+02 -.256E-02 -.243E-02 0.875E-04
0.117E+02 -.624E+02 -.754E+02 -.154E+02 0.758E+02 0.908E+02 0.385E+01 -.133E+02 -.155E+02 0.115E-02 -.114E-01 0.583E-02
-.138E+02 -.461E+02 0.468E+02 0.210E+02 0.584E+02 -.587E+02 -.745E+01 -.121E+02 0.120E+02 -.176E-02 0.331E-02 0.879E-03
-.168E+02 0.978E+02 -.732E+02 0.208E+02 -.112E+03 0.883E+02 -.414E+01 0.142E+02 -.153E+02 -.573E-03 0.558E-02 -.129E-02
0.358E+02 0.598E+02 0.382E+02 -.464E+02 -.667E+02 -.516E+02 0.107E+02 0.691E+01 0.136E+02 0.267E-02 0.246E-02 0.163E-02
0.300E+02 -.203E+02 -.733E+02 -.388E+02 0.327E+02 0.886E+02 0.873E+01 -.124E+02 -.156E+02 0.388E-02 0.750E-02 0.250E-02
-.532E+02 0.601E+00 -.335E+02 0.665E+02 -.874E+01 0.497E+02 -.131E+02 0.802E+01 -.165E+02 -.192E-04 -.650E-02 -.178E-03
-.740E+01 -.587E+02 0.892E+02 0.172E+02 0.643E+02 -.102E+03 -.939E+01 -.564E+01 0.134E+02 -.420E-02 -.781E-02 -.108E-02
0.176E+02 -.178E+02 -.309E+02 -.228E+02 0.287E+02 0.400E+02 0.524E+01 -.105E+02 -.950E+01 -.117E-02 0.135E-02 -.329E-03
-.224E+02 0.271E+02 0.906E+02 0.297E+02 -.363E+02 -.108E+03 -.738E+01 0.938E+01 0.177E+02 -.336E-02 0.109E-02 0.485E-02
0.722E+01 -.458E+02 0.524E+02 -.975E+01 0.600E+02 -.700E+02 0.241E+01 -.145E+02 0.178E+02 -.922E-02 0.127E-01 -.387E-02
0.344E+02 0.490E+02 -.418E+02 -.395E+02 -.614E+02 0.577E+02 0.506E+01 0.127E+02 -.161E+02 -.788E-02 -.505E-02 -.257E-04
0.655E+02 -.369E+02 0.654E+02 -.782E+02 0.479E+02 -.777E+02 0.125E+02 -.111E+02 0.123E+02 -.525E-02 -.130E-02 -.737E-03
-.375E+02 -.370E+01 -.825E+02 0.514E+02 0.823E+01 0.987E+02 -.135E+02 -.462E+01 -.163E+02 0.224E-05 0.516E-02 0.392E-02
-.214E+02 0.373E+02 0.634E+02 0.362E+02 -.434E+02 -.818E+02 -.146E+02 0.635E+01 0.185E+02 -.444E-03 0.909E-02 -.540E-03
0.493E+02 -.152E+02 -.442E+02 -.576E+02 0.274E+02 0.548E+02 0.838E+01 -.119E+02 -.111E+02 0.261E-03 0.656E-02 0.535E-02
-.285E+02 0.520E+02 0.606E+02 0.333E+02 -.637E+02 -.765E+02 -.477E+01 0.118E+02 0.161E+02 -.468E-02 0.640E-02 -.178E-02
0.133E+02 -.405E+02 0.677E+02 -.152E+02 0.540E+02 -.839E+02 0.188E+01 -.134E+02 0.166E+02 0.159E-02 0.584E-02 0.636E-02
0.172E+02 0.450E+02 -.777E+02 -.247E+02 -.569E+02 0.945E+02 0.758E+01 0.118E+02 -.171E+02 -.102E-01 0.420E-02 -.462E-02
0.367E+02 -.331E+02 0.551E+02 -.493E+02 0.429E+02 -.685E+02 0.127E+02 -.986E+01 0.134E+02 -.526E-02 -.753E-03 0.840E-03
0.454E+02 0.508E+02 -.534E+02 -.582E+02 -.621E+02 0.660E+02 0.125E+02 0.114E+02 -.128E+02 -.318E-02 0.693E-02 0.355E-02
-.571E+02 -.774E+01 -.854E+02 0.711E+02 0.143E+02 0.101E+03 -.137E+02 -.674E+01 -.163E+02 -.760E-02 0.194E-02 -.513E-02
-.457E+02 0.420E+02 0.706E+02 0.607E+02 -.459E+02 -.901E+02 -.151E+02 0.375E+01 0.198E+02 -.102E-01 0.102E-01 -.366E-02
-.341E+02 -.168E+02 -.998E+02 0.400E+02 0.289E+02 0.119E+03 -.585E+01 -.119E+02 -.193E+02 -.988E-02 -.297E-02 -.702E-02
-.606E+01 0.527E+02 0.732E+02 0.804E+01 -.647E+02 -.900E+02 -.197E+01 0.122E+02 0.170E+02 -.547E-02 -.325E-02 -.501E-03
0.706E+01 -.339E+02 0.681E+02 -.903E+01 0.465E+02 -.835E+02 0.203E+01 -.127E+02 0.155E+02 -.410E-02 -.106E-01 -.272E-02
-.153E+02 0.342E+02 -.633E+02 0.185E+02 -.464E+02 0.769E+02 -.341E+01 0.119E+02 -.139E+02 0.874E-03 0.187E-02 -.568E-03
0.430E+02 -.295E+02 0.644E+02 -.582E+02 0.370E+02 -.822E+02 0.151E+02 -.754E+01 0.180E+02 0.330E-02 -.385E-02 -.681E-02
0.431E+02 0.286E+02 -.807E+02 -.571E+02 -.351E+02 0.971E+02 0.140E+02 0.651E+01 -.166E+02 -.389E-02 -.714E-02 -.758E-02
-.474E+02 -.381E+02 -.696E+02 0.623E+02 0.483E+02 0.850E+02 -.146E+02 -.104E+02 -.155E+02 -.701E-02 -.963E-02 0.613E-02
-.111E+02 0.450E+02 0.661E+02 0.237E+02 -.550E+02 -.797E+02 -.124E+02 0.101E+02 0.136E+02 0.781E-03 -.659E-02 0.263E-02
-.505E+01 -.403E+02 -.692E+02 0.772E+01 0.522E+02 0.863E+02 -.268E+01 -.121E+02 -.171E+02 -.362E-02 -.610E-02 0.394E-02
-.201E+02 0.422E+02 0.792E+02 0.215E+02 -.574E+02 -.973E+02 -.127E+01 0.152E+02 0.181E+02 -.602E-02 -.508E-02 0.378E-02
0.137E+02 -.458E+02 0.675E+02 -.164E+02 0.569E+02 -.835E+02 0.273E+01 -.113E+02 0.161E+02 -.147E-02 -.108E-01 0.808E-02
-.416E+02 0.335E+01 -.453E+02 0.502E+02 -.166E+02 0.589E+02 -.879E+01 0.129E+02 -.138E+02 -.147E-03 -.481E-02 0.474E-02
0.364E+02 -.417E+02 0.535E+02 -.493E+02 0.474E+02 -.691E+02 0.130E+02 -.573E+01 0.157E+02 0.508E-02 -.558E-02 0.654E-02
0.344E+02 -.618E+01 -.692E+02 -.456E+02 0.415E+01 0.849E+02 0.115E+02 0.196E+01 -.157E+02 -.466E-02 -.103E-01 0.115E-02
-.458E+02 -.391E+02 -.605E+02 0.594E+02 0.519E+02 0.725E+02 -.135E+02 -.128E+02 -.120E+02 -.101E-01 -.249E-02 -.370E-02
-.123E+02 0.499E+02 0.501E+02 0.248E+02 -.615E+02 -.618E+02 -.123E+02 0.116E+02 0.119E+02 -.537E-02 -.489E-02 -.138E-02
-.107E+02 -.641E+02 -.730E+02 0.957E+01 0.775E+02 0.910E+02 0.120E+01 -.134E+02 -.182E+02 0.467E-02 -.542E-02 -.326E-02
-.561E+02 0.330E+02 0.389E+02 0.625E+02 -.438E+02 -.518E+02 -.621E+01 0.107E+02 0.131E+02 0.823E-03 0.411E-03 -.316E-02
-.274E+02 -.557E+02 0.908E+02 0.331E+02 0.684E+02 -.107E+03 -.583E+01 -.130E+02 0.163E+02 -.230E-03 -.323E-02 -.308E-02
0.626E+00 0.595E+02 -.712E+02 -.653E+01 -.722E+02 0.870E+02 0.587E+01 0.124E+02 -.162E+02 -.364E-03 0.518E-02 0.426E-02
0.367E+02 -.356E+02 0.613E+02 -.500E+02 0.435E+02 -.733E+02 0.132E+02 -.803E+01 0.122E+02 0.325E-02 -.308E-03 -.480E-02
0.348E+02 0.314E+02 -.559E+02 -.486E+02 -.389E+02 0.707E+02 0.136E+02 0.767E+01 -.154E+02 0.566E-02 0.955E-03 0.354E-04
-.905E+02 -.402E+02 -.700E+02 0.105E+03 0.475E+02 0.839E+02 -.149E+02 -.737E+01 -.140E+02 -.123E-02 0.182E-03 0.251E-02
-.540E+02 -.153E+02 0.628E+02 0.671E+02 0.161E+02 -.780E+02 -.128E+02 -.777E+00 0.156E+02 -.669E-04 0.856E-03 -.130E-02
-.510E+01 -.596E+02 -.775E+02 0.355E+01 0.719E+02 0.917E+02 0.168E+01 -.121E+02 -.145E+02 0.286E-02 -.292E-02 0.548E-02
-.355E+02 -.258E+02 0.384E+02 0.423E+02 0.366E+02 -.487E+02 -.694E+01 -.107E+02 0.104E+02 0.176E-02 -.883E-03 0.115E-02
-.175E+02 0.103E+03 -.720E+02 0.199E+02 -.118E+03 0.884E+02 -.262E+01 0.150E+02 -.168E+02 0.594E-03 0.108E-04 -.876E-03
0.374E+02 0.265E+02 0.479E+02 -.504E+02 -.244E+02 -.598E+02 0.125E+02 -.238E+01 0.124E+02 0.335E-03 -.693E-04 -.421E-03
0.168E+02 -.116E+02 -.807E+02 -.263E+02 0.241E+02 0.977E+02 0.980E+01 -.127E+02 -.170E+02 0.497E-02 -.390E-03 -.202E-02
-.647E+02 -.867E+01 -.450E+02 0.791E+02 0.376E+01 0.616E+02 -.137E+02 0.465E+01 -.170E+02 -.278E-02 -.319E-02 0.135E-02
-.283E+02 -.451E+02 0.994E+02 0.395E+02 0.482E+02 -.114E+03 -.109E+02 -.305E+01 0.150E+02 -.624E-04 -.371E-02 -.345E-02
-.136E+02 -.357E+02 -.533E+02 0.156E+02 0.476E+02 0.681E+02 -.195E+01 -.117E+02 -.152E+02 0.150E-02 -.483E-02 -.272E-02
-.328E+02 0.511E+02 0.730E+02 0.366E+02 -.634E+02 -.875E+02 -.379E+01 0.121E+02 0.147E+02 0.171E-02 0.368E-02 -.161E-03
0.141E+02 -.388E+02 0.712E+02 -.188E+02 0.502E+02 -.874E+02 0.469E+01 -.116E+02 0.163E+02 -.353E-03 0.259E-03 -.264E-03
0.967E+00 0.433E+02 -.590E+02 -.608E+01 -.557E+02 0.753E+02 0.524E+01 0.125E+02 -.163E+02 0.541E-02 -.247E-02 -.331E-02
0.342E+02 -.284E+02 0.691E+02 -.461E+02 0.369E+02 -.814E+02 0.121E+02 -.861E+01 0.122E+02 0.510E-02 -.861E-03 -.434E-04
0.353E+02 0.359E+02 -.451E+02 -.477E+02 -.456E+02 0.586E+02 0.124E+02 0.981E+01 -.134E+02 0.350E-02 0.518E-03 0.189E-02
-.653E+02 -.311E+00 -.773E+02 0.798E+02 0.505E+01 0.936E+02 -.143E+02 -.482E+01 -.164E+02 -.463E-03 -.161E-02 0.176E-02
-.601E+02 0.337E+02 0.742E+02 0.759E+02 -.395E+02 -.924E+02 -.157E+02 0.587E+01 0.183E+02 -.536E-02 0.813E-03 0.142E-02
0.309E+02 -.186E+02 -.591E+02 -.405E+02 0.315E+02 0.720E+02 0.970E+01 -.127E+02 -.132E+02 0.232E-02 0.749E-03 0.887E-03
-.246E+02 0.498E+02 0.522E+02 0.297E+02 -.619E+02 -.669E+02 -.514E+01 0.118E+02 0.150E+02 0.413E-02 0.218E-02 -.677E-03
0.646E+01 -.422E+02 0.736E+02 -.104E+02 0.560E+02 -.926E+02 0.409E+01 -.139E+02 0.193E+02 -.753E-03 -.102E-02 0.502E-02
0.397E+02 0.207E+02 -.985E+02 -.486E+02 -.309E+02 0.115E+03 0.890E+01 0.101E+02 -.167E+02 0.949E-02 0.111E-02 -.503E-03
0.325E+02 -.412E+02 0.508E+02 -.452E+02 0.522E+02 -.645E+02 0.127E+02 -.109E+02 0.139E+02 0.612E-02 -.241E-02 0.714E-02
0.339E+02 0.454E+02 -.710E+02 -.471E+02 -.576E+02 0.832E+02 0.129E+02 0.124E+02 -.125E+02 0.163E-03 -.174E-04 -.729E-03
-.517E+02 -.249E+02 -.711E+02 0.651E+02 0.336E+02 0.859E+02 -.134E+02 -.880E+01 -.150E+02 0.317E-02 -.387E-02 -.353E-02
-.474E+02 0.366E+02 0.523E+02 0.610E+02 -.429E+02 -.666E+02 -.136E+02 0.642E+01 0.144E+02 -.469E-02 -.547E-03 -.574E-02
-.503E+02 -.343E+02 -.407E+02 0.562E+02 0.459E+02 0.560E+02 -.581E+01 -.119E+02 -.153E+02 0.529E-03 0.165E-02 -.310E-02
-.276E+02 0.399E+02 0.712E+02 0.311E+02 -.512E+02 -.871E+02 -.348E+01 0.114E+02 0.162E+02 0.590E-02 0.111E-02 -.321E-02
0.141E+02 -.176E+02 0.779E+02 -.232E+02 0.262E+02 -.954E+02 0.906E+01 -.874E+01 0.175E+02 -.103E-02 0.226E-02 -.126E-02
0.302E+02 0.393E+01 -.716E+02 -.426E+02 -.102E+02 0.881E+02 0.124E+02 0.639E+01 -.166E+02 0.304E-02 0.237E-02 -.345E-02
0.325E+02 -.359E+02 0.533E+02 -.434E+02 0.452E+02 -.670E+02 0.113E+02 -.940E+01 0.136E+02 0.507E-02 -.520E-02 -.449E-02
0.239E+02 0.357E+02 -.536E+02 -.361E+02 -.451E+02 0.659E+02 0.122E+02 0.931E+01 -.125E+02 0.481E-02 0.263E-02 -.703E-02
-.638E+02 -.256E+02 -.708E+02 0.782E+02 0.322E+02 0.873E+02 -.143E+02 -.676E+01 -.167E+02 -.290E-02 -.223E-02 0.406E-02
-.448E+02 0.291E+02 0.729E+02 0.579E+02 -.369E+02 -.877E+02 -.131E+02 0.786E+01 0.148E+02 -.625E-03 -.113E-02 0.516E-02
-.147E+02 -.482E+02 -.869E+02 0.165E+02 0.613E+02 0.104E+03 -.186E+01 -.133E+02 -.175E+02 -.364E-02 -.266E-02 0.939E-03
-.271E+02 0.627E+02 0.623E+02 0.348E+02 -.785E+02 -.795E+02 -.751E+01 0.153E+02 0.175E+02 0.597E-02 -.127E-02 0.297E-02
0.789E+00 -.638E+02 0.669E+02 -.246E+01 0.773E+02 -.854E+02 0.162E+01 -.133E+02 0.188E+02 0.357E-03 -.472E-02 0.490E-02
-.152E+02 0.693E-01 -.517E+02 0.185E+02 -.124E+02 0.659E+02 -.333E+01 0.123E+02 -.144E+02 0.127E-02 -.182E-02 0.569E-02
0.484E+02 -.915E+02 0.561E+02 -.615E+02 0.106E+03 -.711E+02 0.128E+02 -.149E+02 0.155E+02 0.101E-01 -.425E-03 0.364E-02
0.381E+02 0.940E+01 -.666E+02 -.504E+02 -.148E+02 0.798E+02 0.123E+02 0.538E+01 -.133E+02 -.872E-03 -.759E-04 0.414E-02
-.852E+02 0.562E+02 0.481E+02 0.988E+02 -.677E+02 -.589E+02 -.135E+02 0.117E+02 0.109E+02 -.532E-02 0.456E-02 -.401E-02
0.721E+01 -.147E+02 0.221E+02 -.913E+01 0.174E+02 -.217E+02 0.188E+01 -.292E+01 -.132E+00 -.413E-02 0.276E-02 -.137E-02
0.238E+01 -.199E+02 0.156E+02 0.489E+00 0.221E+02 -.149E+02 -.329E+01 -.218E+01 -.585E+00 0.295E-02 0.175E-02 -.725E-04
0.152E+02 0.122E+02 -.206E+02 -.172E+02 -.154E+02 0.201E+02 0.205E+01 0.346E+01 0.299E+00 -.588E-03 0.115E-02 0.319E-02
0.299E+01 0.911E+01 -.204E+02 -.452E+01 -.128E+02 0.201E+02 0.112E+01 0.423E+01 -.700E+00 0.105E-02 -.895E-02 0.648E-02
0.102E+02 0.966E+01 -.261E+02 -.108E+02 -.134E+02 0.264E+02 0.523E+00 0.428E+01 -.803E+00 0.169E-02 -.774E-02 0.301E-02
-.115E+01 -.127E+02 0.213E+02 0.428E+01 0.148E+02 -.205E+02 -.340E+01 -.194E+01 -.194E+00 0.590E-02 0.140E-02 -.241E-02
-.269E+01 -.560E+01 -.179E+02 0.410E+01 0.907E+01 0.179E+02 -.116E+01 -.389E+01 -.774E+00 -.251E-02 0.702E-02 0.342E-02
-.630E+01 -.111E+02 0.192E+02 0.909E+01 0.135E+02 -.182E+02 -.289E+01 -.285E+01 -.103E+01 0.320E-02 0.391E-02 0.524E-03
-.662E+00 0.123E+02 -.252E+02 -.725E+00 -.163E+02 0.259E+02 0.128E+01 0.244E+01 -.139E+00 0.489E-02 0.272E-02 0.195E-02
0.377E+01 0.333E+02 -.298E+01 -.411E+01 -.377E+02 0.472E+01 -.117E+00 0.471E+01 -.210E+01 -.490E-03 -.877E-03 0.252E-03
0.419E+02 -.564E+01 -.433E+01 -.460E+02 0.587E+01 0.568E+01 0.469E+01 0.160E+00 -.182E+01 -.103E-02 -.631E-04 0.635E-03
0.654E+01 -.397E+02 0.408E+01 -.682E+01 0.443E+02 -.551E+01 -.155E-02 -.482E+01 0.181E+01 0.301E-03 0.115E-02 0.184E-03
0.116E+02 -.347E+02 0.883E+01 -.124E+02 0.383E+02 -.104E+02 0.704E+00 -.427E+01 0.220E+01 -.596E-04 -.937E-03 -.111E-03
0.204E+02 -.326E+02 0.128E+02 -.216E+02 0.362E+02 -.148E+02 0.108E+01 -.410E+01 0.257E+01 0.791E-04 -.205E-02 0.837E-03
0.397E+02 -.678E+01 -.443E+01 -.439E+02 0.708E+01 0.610E+01 0.461E+01 0.707E-01 -.213E+01 -.177E-03 -.421E-04 0.221E-03
-.109E+02 0.368E+02 0.117E+02 0.116E+02 -.408E+02 -.134E+02 -.658E+00 0.438E+01 0.230E+01 -.603E-03 0.190E-02 0.757E-03
0.412E+02 -.428E+00 -.649E+00 -.457E+02 0.189E+00 0.187E+01 0.484E+01 0.606E+00 -.154E+01 0.305E-03 0.430E-03 0.297E-03
0.144E+02 -.353E+02 0.127E+02 -.158E+02 0.419E+02 -.161E+02 0.911E+00 -.519E+01 0.298E+01 0.890E-03 -.539E-03 0.104E-02
-.149E+02 0.103E+01 0.346E+02 0.180E+02 -.147E+01 -.388E+02 -.339E+01 0.743E+00 0.409E+01 -.309E-03 -.420E-03 -.108E-02
0.522E+01 0.124E+02 0.327E+02 -.557E+01 -.154E+02 -.370E+02 0.517E+00 0.335E+01 0.414E+01 0.799E-04 -.722E-03 0.279E-04
-.124E+02 -.251E+00 -.356E+02 0.156E+02 0.538E+00 0.399E+02 -.337E+01 -.481E+00 -.416E+01 0.283E-03 0.113E-02 0.139E-02
-.180E+02 -.113E+02 -.336E+02 0.218E+02 0.129E+02 0.381E+02 -.365E+01 -.163E+01 -.398E+01 0.189E-03 -.211E-02 0.155E-02
-.166E+02 -.143E+02 -.315E+02 0.201E+02 0.163E+02 0.352E+02 -.364E+01 -.209E+01 -.349E+01 -.127E-03 -.189E-02 0.915E-04
0.643E+01 0.147E+02 0.352E+02 -.716E+01 -.181E+02 -.398E+02 0.861E+00 0.343E+01 0.423E+01 0.834E-03 -.236E-03 0.888E-04
0.175E+02 0.879E+01 -.322E+02 -.213E+02 -.104E+02 0.366E+02 0.376E+01 0.156E+01 -.394E+01 0.706E-03 0.183E-02 -.721E-03
-.164E+01 0.132E+02 0.383E+02 0.190E+01 -.161E+02 -.425E+02 -.125E+00 0.303E+01 0.433E+01 0.373E-03 0.618E-03 0.430E-03
-.179E+02 -.885E+01 -.342E+02 0.216E+02 0.105E+02 0.385E+02 -.369E+01 -.149E+01 -.393E+01 0.989E-03 0.246E-03 -.585E-03
-----------------------------------------------------------------------------------------------
0.654E+01 0.178E+02 -.127E+02 0.210E-12 0.531E-12 0.277E-12 -.651E+01 -.177E+02 0.128E+02 0.312E-01 -.432E-01 0.793E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.45604 1.32242 0.17281 -0.014948 -0.084721 0.112848
4.08629 1.00853 5.50705 -0.217784 0.409225 0.202505
1.09967 3.93215 1.86351 0.191664 -0.257848 0.119113
3.57167 3.44636 3.62295 0.081038 0.188883 0.259802
1.69369 1.32791 7.48861 0.329014 0.136306 -0.297798
3.93513 0.77471 13.09057 -0.384861 0.245946 0.163874
0.96475 3.91680 9.23178 0.296849 -0.035078 -0.433058
3.39198 3.40437 11.08015 0.268804 0.230230 -0.085401
1.64933 6.40276 -0.05092 -0.303919 -0.465760 -0.105658
4.07872 5.97900 5.33191 0.136131 -0.069162 -0.013397
0.96917 8.78072 1.82460 -0.186298 0.107813 -0.043001
3.45940 8.37262 3.49581 -0.109723 -0.077200 -0.216262
1.44904 6.39046 7.32223 -0.327262 -0.329646 0.063021
4.05246 5.94569 12.74680 0.125705 -0.093944 0.057767
0.87541 8.74600 9.15439 0.143764 0.298262 -0.541449
3.38753 8.31814 10.90665 0.042164 -0.126431 0.241477
1.41299 11.28133 0.02592 -0.407133 -0.406177 -0.148989
4.05345 10.80885 5.37493 0.026192 0.124088 -0.105123
0.78891 13.64311 1.97796 -0.019674 0.290861 0.237643
3.41206 13.25448 3.62673 0.049125 -0.082414 0.027811
1.45952 11.24743 7.37829 -0.182319 -0.091990 0.172726
3.99458 10.75435 12.73653 -0.029978 -0.132547 0.151292
1.09262 13.66596 9.32754 0.144637 -0.154895 -0.069435
3.60817 13.15718 11.02236 0.135636 -0.167742 0.434820
6.44690 1.39568 0.17938 -0.245855 -0.357295 -0.130467
8.89883 1.03362 5.56319 -0.201901 0.067030 0.035584
6.01506 4.01811 1.79212 0.159096 -0.523620 -0.127754
8.41739 3.49961 3.69818 0.106514 0.144220 -0.057638
6.49686 1.49016 7.39148 -0.192952 -0.215688 -0.156008
8.81189 0.80236 13.02346 -0.408727 0.177854 -0.087319
5.88526 3.98810 9.19284 0.081524 -0.034867 0.190648
8.26027 3.48730 11.10293 0.188430 0.271712 -0.120210
6.45367 6.46760 14.52642 -0.347400 0.061556 0.161235
8.94498 5.93226 5.50982 0.016921 0.060583 0.094084
5.82754 8.86306 1.64407 -0.155680 -0.238747 0.028323
8.34924 8.35368 3.69071 0.434421 -0.037635 0.204264
6.41893 6.39130 7.21937 -0.331259 -0.217316 0.254382
9.00802 5.92190 12.87957 -0.379633 0.063847 0.086985
5.88523 8.79158 9.12968 0.098136 -0.093962 -0.266753
8.29615 8.31818 11.01529 0.322857 0.030130 0.365688
6.38058 11.32954 -0.06334 -0.039639 -0.287241 -0.201255
8.83782 10.82651 5.52263 0.035596 -0.380406 -0.101255
5.78828 13.70824 1.87852 0.066884 0.169700 0.151675
8.22069 13.28277 3.72727 0.073209 0.167461 0.388109
6.43298 11.25757 7.33074 -0.127412 0.105088 -0.064213
8.77890 10.77458 12.82423 0.041422 -0.160889 0.048477
5.93786 13.74328 9.17144 -0.127141 -0.089845 -0.048155
8.43775 13.19329 10.99365 -0.049676 0.188254 0.260633
11.28493 1.38815 0.11904 -0.573658 0.014334 0.225579
13.79201 0.84056 5.56072 -0.448665 0.323546 -0.172842
10.95065 3.88036 1.88630 0.123462 -0.130736 0.520481
13.37440 3.39977 3.75196 0.116251 0.170422 0.184065
11.39251 1.56939 7.39146 -0.016866 -0.206404 -0.215293
13.70412 0.86629 13.02636 -0.324928 0.112480 -0.061735
10.76410 4.05354 9.26630 -0.285997 -0.279568 -0.100880
13.15758 3.60966 11.11355 0.407225 0.320928 0.007127
11.42039 6.38989 0.05564 -0.045698 -0.025630 0.045466
13.72427 5.86010 5.59522 0.085554 0.119607 0.010426
10.81869 8.83854 1.87759 -0.070941 0.345892 -0.323581
13.24452 8.31347 3.71994 0.038747 -0.104938 -0.006696
11.26162 6.44993 7.36388 0.045887 0.041864 -0.041165
13.87748 5.99751 12.92463 -0.367625 -0.163975 0.021353
10.74235 8.85461 9.18199 0.003943 0.046388 -0.135563
13.17919 8.35795 11.00932 0.230176 0.177310 0.306781
11.18263 11.30424 -0.00112 -0.060143 0.008002 -0.107266
13.70877 10.75059 5.56170 0.230704 0.166827 -0.016382
10.56077 13.68342 1.86088 0.109688 0.131177 0.010037
12.99873 13.19434 3.74730 -0.045765 -0.035662 0.343185
11.29264 11.28039 7.35966 -0.157527 -0.207542 -0.111724
13.79170 10.81693 12.76898 -0.381071 0.277007 -0.257658
10.85543 13.74223 9.12758 -0.055167 -0.120955 0.229112
13.34691 13.23787 10.98992 0.079092 0.495955 0.051514
1.08824 0.44885 1.49973 -0.036015 -0.173292 -0.226649
3.79730 1.94855 4.20413 0.172224 -0.181579 0.171458
1.33693 2.87602 0.63431 -0.049730 0.050267 0.036982
3.81817 4.43300 4.90054 -0.022561 -0.029932 -0.186200
4.48601 3.75092 2.29894 0.068841 -0.009348 0.129212
2.03096 3.57896 3.15910 -0.193919 0.096729 -0.394583
3.23226 1.37979 6.86391 -0.167572 -0.010389 -0.131979
1.65683 0.37007 8.82604 0.220629 0.187699 -0.075475
1.27869 2.80592 8.04479 -0.233152 0.253515 0.254011
3.81350 4.38931 12.33095 -0.157171 -0.231930 -0.151779
4.41503 3.57083 9.77664 -0.208830 -0.066969 0.259870
1.90169 3.78195 10.54636 0.121274 0.056932 -0.054209
2.96595 0.90672 -0.28931 0.254895 -0.201564 -0.445125
0.50566 1.09622 13.57393 -0.080208 -0.029875 0.026789
1.48381 5.38524 1.23747 -0.036622 0.264202 -0.434909
3.88583 6.87092 3.95430 0.165687 -0.222779 0.177832
1.19265 7.86537 0.48854 0.007779 0.029658 0.292449
3.66390 9.30694 4.82309 0.186136 0.370993 0.145844
4.24936 8.87799 2.15509 0.172885 -0.008735 -0.103086
1.90135 8.30035 3.06065 0.017380 0.176763 0.168738
0.55152 5.82969 6.07984 0.072815 0.267311 -0.041649
1.30247 5.37684 8.60771 0.053688 0.025511 -0.362166
3.77338 6.81737 11.40255 -0.019789 0.028045 0.106133
0.81534 7.80697 7.82791 0.036846 0.142353 0.365447
3.51960 9.26243 12.24417 0.085363 0.125878 -0.130519
4.33589 8.76936 9.65204 0.148644 -0.091255 0.029934
1.86399 8.24139 10.34243 0.110300 0.122378 0.081477
3.17163 6.39184 14.06445 -0.203251 -0.136482 0.015732
0.69978 6.02726 13.39395 0.310952 0.152253 0.404574
1.32509 10.29482 1.33889 0.001321 -0.047788 -0.272539
3.89456 11.74627 4.02165 0.083842 0.031747 0.285693
0.83727 12.70308 0.64626 0.083206 -0.078137 0.053357
3.75164 14.23312 4.93002 -0.175466 -0.323253 -0.416329
4.20412 13.64823 2.26093 0.001663 -0.104937 0.261620
1.81611 13.24576 3.21711 0.043771 0.184981 -0.191316
0.53639 10.80187 6.09238 -0.288398 0.210029 -0.009055
1.40169 10.19894 8.62775 -0.068828 -0.200998 -0.001014
4.02228 11.61263 11.33097 -0.010868 0.203886 0.018435
0.97226 12.65936 8.05636 0.051238 0.060758 0.188838
4.00639 13.99270 12.41441 -0.228397 -0.372929 -0.421185
4.39298 13.66926 9.70009 0.205372 -0.012602 0.072866
2.01711 13.20085 10.61115 0.009025 0.104686 -0.043633
0.54208 10.69195 13.44950 0.598274 0.266032 0.592278
6.03769 0.54304 1.50628 0.166683 0.040476 -0.372605
8.46880 1.98592 4.30400 0.077573 0.033667 -0.099204
6.49352 2.93992 0.64760 -0.250244 0.498827 0.186504
8.74586 4.41268 5.00582 -0.231390 -0.309146 -0.238090
9.41463 3.70335 2.40791 -0.261782 0.047198 0.336937
6.92716 3.89014 3.14100 0.189943 -0.046045 -0.115385
8.02858 1.23926 6.93593 0.182124 0.078589 -0.307898
5.61971 1.19015 6.02525 0.205431 -0.059140 0.287270
6.13382 0.53840 8.66506 0.178608 0.028307 -0.200100
6.36087 2.99070 7.98267 -0.233853 0.135440 0.150958
8.74176 4.38913 12.39574 -0.150807 -0.132816 -0.216887
9.29344 3.60021 9.81550 0.088041 -0.033569 0.182833
6.84137 4.05197 10.51404 -0.083174 -0.025062 -0.320790
7.90635 0.90026 -0.32515 0.160674 -0.130005 -0.284120
5.40920 1.21623 13.62361 0.359515 -0.034904 0.424760
6.11138 5.47125 1.07657 0.123141 0.386176 -0.354569
8.83285 6.87160 4.20322 -0.124445 0.239251 -0.006366
6.07096 7.99432 0.25914 -0.126948 -0.277889 0.187653
8.46167 9.31186 5.02704 0.002878 0.274035 -0.165197
9.30018 8.87126 2.45883 -0.173449 -0.133990 0.056407
7.98109 6.27524 6.79820 0.345818 -0.090121 -0.090547
5.64931 6.04881 5.81754 0.097831 0.176725 0.115699
5.92617 5.45227 8.48305 0.069609 0.337102 -0.507860
8.76843 6.84819 11.54814 -0.002227 0.060458 0.125151
6.09224 7.90204 7.75743 -0.024353 0.080818 0.372039
8.34814 9.27472 12.34854 0.040605 -0.027160 -0.208808
9.22446 8.82182 9.77274 0.150204 -0.067258 0.003117
6.79694 8.27809 10.38822 -0.335110 0.117326 -0.254439
8.02581 6.36335 14.13411 0.272168 -0.207982 -0.321913
5.62258 6.10908 13.16896 -0.134813 -0.073996 0.332467
6.24963 10.38725 1.26506 0.052041 0.108617 -0.155815
8.58138 11.77313 4.22119 -0.000782 0.123735 0.115043
6.02029 12.82447 0.51171 0.055824 -0.041607 0.122160
8.63842 14.25204 4.99694 -0.232237 -0.340957 -0.386214
9.02803 13.66541 2.37727 -0.101227 0.002184 0.203072
6.65007 13.32966 3.23398 -0.036434 0.026296 -0.201277
7.96440 11.28660 6.81931 0.228010 -0.177174 -0.022295
5.57655 10.77996 6.01024 0.082151 0.042035 0.025801
6.22813 10.31658 8.64668 -0.010794 -0.180424 0.038972
8.64768 11.64771 11.44323 0.095304 -0.000318 0.066958
6.09611 12.77557 7.86202 -0.016220 -0.162031 0.116832
8.83469 14.03009 12.35753 -0.166386 -0.358885 -0.256512
9.33126 13.60488 9.69712 0.134918 -0.050816 0.134816
6.89158 13.42735 10.46480 0.245109 -0.080968 0.023354
7.87371 11.36268 14.04323 0.028738 -0.018553 0.046939
5.48938 10.74969 13.40863 0.174896 0.071948 0.249626
10.89683 0.49214 1.42673 0.044604 -0.049111 -0.221719
13.74753 1.90489 4.28771 0.144780 -0.117997 0.221623
11.24487 2.93857 0.60181 -0.122114 -0.263849 -0.327973
13.40696 4.36206 5.07677 -0.039812 -0.305263 -0.367910
14.31597 3.87494 2.47611 -0.138353 -0.083361 0.246741
11.85422 3.45243 3.18382 -0.233880 0.140763 -0.522438
12.92814 1.39926 6.85363 -0.097260 -0.068578 -0.117378
10.42595 1.31188 6.06917 0.267312 0.046096 0.362893
11.08524 0.54080 8.63723 0.134132 0.192920 -0.223523
11.24278 3.04465 8.06359 -0.123629 0.078288 0.088017
13.58438 4.46526 12.45363 -0.142222 -0.172914 -0.378803
14.17893 3.81289 9.81073 -0.480260 -0.247899 0.415557
11.70477 4.13959 10.58356 0.272234 -0.166795 -0.028759
12.77923 1.01078 -0.34086 0.707704 -0.266380 -0.498343
10.31724 1.17560 13.52736 0.289779 0.071346 0.246413
11.23272 5.39275 1.35275 0.056804 0.242126 -0.347728
13.56933 6.82853 4.28145 -0.017983 -0.191464 0.179779
11.00090 7.87441 0.57469 -0.035267 -0.198334 0.067512
13.35871 9.25911 5.03747 0.132533 0.117707 -0.000318
14.18932 8.75024 2.45895 0.228931 -0.115543 -0.208453
11.74109 8.35310 3.11635 0.001237 0.127310 0.091938
12.82418 6.28048 6.91448 0.175549 -0.074750 -0.175382
10.46983 6.05456 6.01415 0.118268 0.032533 0.178897
10.77886 5.54444 8.62899 0.071960 0.119531 -0.237690
13.63904 6.91596 11.58990 -0.049495 -0.243502 0.250716
10.90985 7.98446 7.80280 0.185745 -0.079489 0.353752
13.26791 9.35385 12.30120 -0.025221 -0.094665 -0.119639
14.10402 8.82736 9.75941 0.016436 0.126466 0.233981
11.67655 8.30714 10.41072 -0.310122 0.174309 -0.259642
12.96680 6.41212 14.23774 0.021037 -0.180269 -0.303598
10.51921 5.99984 13.47122 0.045646 0.061031 0.194611
11.15982 10.34365 1.32800 0.101451 -0.278333 -0.104217
13.43819 11.70955 4.26254 -0.035947 0.081997 0.238612
10.62921 12.76153 0.53097 -0.049307 -0.101119 0.028551
13.06565 14.18713 5.03694 0.001170 0.078254 -0.221081
13.99353 13.63374 2.54920 0.408148 -0.010883 -0.132689
11.49789 13.19956 3.11340 -0.016831 -0.036055 -0.206942
12.82964 11.17101 6.86588 0.192884 -0.188799 -0.191830
10.37602 10.86469 6.06774 0.037600 0.090196 0.068600
11.06714 10.38830 8.70928 -0.056038 -0.227526 0.076309
13.76039 11.72067 11.35968 0.171113 -0.519707 0.325468
11.03193 12.81870 7.79805 -0.059281 0.205008 0.332157
13.58480 14.07598 12.39110 -0.050077 -0.032260 -0.159075
14.28420 13.84042 9.80297 -0.252421 0.127463 0.551303
11.82227 13.35644 10.40605 0.038766 0.031743 -0.126192
10.27477 10.74079 13.46836 0.156160 0.116114 0.066392
0.77338 0.45812 6.12929 -0.044709 -0.212074 0.289244
3.12437 1.69781 11.72611 -0.420548 -0.013220 0.095163
3.15501 6.73230 6.73506 0.023910 0.335084 -0.217852
3.10404 11.62870 6.71180 -0.410338 0.555376 -0.985019
3.01953 11.66228 14.01153 -0.132352 0.532213 -0.583792
7.94662 1.77803 11.70515 -0.269547 0.166710 0.558883
6.70345 8.01705 3.00676 0.247459 -0.421647 -0.816809
12.93373 1.86568 11.65275 -0.101589 -0.440890 -0.001868
12.81800 11.72604 14.02983 -0.099705 -1.532981 0.522122
0.79056 14.16835 6.59625 -0.459907 0.290809 -0.355005
2.07812 1.67409 12.15068 0.545077 0.387369 -0.469576
3.14473 7.77490 6.32848 -0.282900 -0.248626 0.377590
2.91387 12.61457 6.17822 -0.025931 -0.688624 0.658014
2.74575 12.57639 13.40907 -0.058639 -0.498528 0.630479
6.93303 1.77693 12.19186 0.392612 0.364193 -0.457726
6.87068 7.03852 2.46941 0.081474 0.450972 0.611668
11.87572 1.73770 12.00565 0.352568 0.367100 -0.320515
12.63915 12.62162 13.49483 -0.423529 1.364487 -0.425367
1.47332 0.32962 5.28927 -0.296596 0.296071 -0.134205
3.03860 0.99597 10.87993 0.168254 0.337867 -0.156984
3.85264 6.81323 7.58239 -0.223607 -0.192609 0.115272
3.80971 11.92084 7.47964 0.133726 -0.016354 0.570149
3.75729 12.06272 14.71742 -0.182435 -0.030601 0.238877
7.79589 1.09511 10.86848 0.132966 0.042158 -0.432430
5.97825 7.74543 3.76286 -0.063354 -0.002997 0.541468
12.97123 1.22462 10.75056 0.136249 0.215364 0.060410
13.53632 12.00021 0.07270 -0.060739 0.118481 0.386132
-----------------------------------------------------------------------------------
total drift: 0.058032 0.095222 0.099156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1771.3182791567 eV
energy without entropy= -1771.4699182228 energy(sigma->0) = -1771.36882551
d Force = 0.6875702E-02[-0.184E-03, 0.139E-01] d Energy = 0.6881310E-02-0.561E-05
d Force =-0.1294074E+02[-0.130E+02,-0.129E+02] d Ewald =-0.1294075E+02 0.936E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1051483E+00 (-0.3101653E+02)
number of electron 1152.0000094 magnetization
augmentation part 79.1343392 magnetization
free energy = -0.177142343532E+04 energy without entropy= -0.177159089268E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6036118E+00 (-0.7061864E+00)
number of electron 1152.0000094 magnetization
augmentation part 79.1231588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
0.9046
free energy = -0.177202704709E+04 energy without entropy= -0.177219480441E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5912922E-01 (-0.2086213E-01)
number of electron 1152.0000095 magnetization
augmentation part 79.0979610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
1.0570 1.2508
free energy = -0.177196791787E+04 energy without entropy= -0.177214331191E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1623433E-01 (-0.1999054E-01)
number of electron 1152.0000094 magnetization
augmentation part 79.0982578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
2.0243 0.9825 0.4788
free energy = -0.177195168354E+04 energy without entropy= -0.177212502451E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.8966405E-02 (-0.1489037E-01)
number of electron 1152.0000095 magnetization
augmentation part 79.0988650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
2.1272 0.8740 0.7656 0.4145
free energy = -0.177194271713E+04 energy without entropy= -0.177211835350E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.6064268E-03 (-0.2520585E-02)
number of electron 1152.0000095 magnetization
augmentation part 79.0970414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0231
2.1953 1.0147 1.0147 0.4453 0.4453
free energy = -0.177194211070E+04 energy without entropy= -0.177211892239E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3912729E-03 (-0.4906265E-03)
number of electron 1152.0000095 magnetization
augmentation part 79.0961711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
2.3339 1.2274 1.2274 0.6600 0.4667 0.4667
free energy = -0.177194171943E+04 energy without entropy= -0.177211826342E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1449720E-03 (-0.1052625E-03)
number of electron 1152.0000095 magnetization
augmentation part 79.0960064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
2.4585 1.3391 1.3391 0.8110 0.8110 0.4567 0.4567
free energy = -0.177194157446E+04 energy without entropy= -0.177211876762E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1006134E-03 (-0.2824328E-04)
number of electron 1152.0000095 magnetization
augmentation part 79.0963222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
2.5753 1.7127 1.1076 1.0419 1.0419 0.6464 0.4617 0.4617
free energy = -0.177194147384E+04 energy without entropy= -0.177211929798E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4354076E-04 (-0.1661174E-04)
number of electron 1152.0000095 magnetization
augmentation part 79.0967098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
2.6562 1.8837 1.0680 1.0680 0.8592 0.8592 0.4607 0.4607 0.6872
free energy = -0.177194143030E+04 energy without entropy= -0.177211971752E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.1584366E-04 (-0.5520898E-05)
number of electron 1152.0000095 magnetization
augmentation part 79.0967784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.7720 2.0483 1.0831 1.0831 1.0105 1.0105 0.7272 0.4617 0.4617 0.5714
free energy = -0.177194141446E+04 energy without entropy= -0.177212000935E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1441236E-04 (-0.1203866E-05)
number of electron 1152.0000095 magnetization
augmentation part 79.0968343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.9877 2.3335 1.3437 1.3437 1.0711 1.0711 0.4611 0.4611 0.7636 0.7636
0.6298
free energy = -0.177194140005E+04 energy without entropy= -0.177212031760E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1024625E-04 (-0.1630130E-05)
number of electron 1152.0000095 magnetization
augmentation part 79.0968198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
3.2201 2.4962 1.6344 1.2594 1.0488 1.0488 0.8735 0.8735 0.4611 0.4611
0.6660 0.6660
free energy = -0.177194138980E+04 energy without entropy= -0.177212069154E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 14) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1237131E-05 (-0.2631219E-05)
number of electron 1152.0000095 magnetization
augmentation part 79.0968198 magnetization
free energy = -0.177194138856E+04 energy without entropy= -0.177212095226E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.8293 2 -87.9471 3 -87.7903 4 -87.7202 5 -87.3764
6 -87.5725 7 -87.6387 8 -87.2788 9 -87.7700 10 -87.2636
11 -87.7123 12 -87.7407 13 -87.1116 14 -87.6684 15 -87.5830
16 -87.7917 17 -87.3720 18 -87.4166 19 -87.7564 20 -87.8506
21 -87.2725 22 -87.4087 23 -87.7069 24 -87.8742 25 -87.7886
26 -87.7350 27 -87.8345 28 -87.6606 29 -87.7359 30 -87.3701
31 -87.7713 32 -87.1918 33 -87.7333 34 -87.5007 35 -87.2476
36 -87.1491 37 -87.7865 38 -87.5980 39 -87.7815 40 -87.7461
41 -87.7521 42 -87.6732 43 -87.7722 44 -87.7062 45 -87.7838
46 -87.6978 47 -87.7860 48 -87.7761 49 -87.6705 50 -87.2124
51 -87.7014 52 -87.6621 53 -87.7042 54 -87.4755 55 -87.6112
56 -87.1598 57 -87.6447 58 -87.5474 59 -87.4744 60 -87.5673
61 -87.5657 62 -87.6216 63 -87.6248 64 -87.6490 65 -87.1884
66 -87.6057 67 -87.5383 68 -87.6373 69 -87.6312 70 -87.2899
71 -87.6978 72 -87.8290 73 -73.5755 74 -73.6618 75 -73.6322
76 -73.5753 77 -73.6719 78 -73.5697 79 -73.5608 80 -73.4696
81 -73.5532 82 -73.4818 83 -73.5583 84 -73.3248 85 -73.6360
86 -73.7124 87 -73.6523 88 -73.5408 89 -73.5898 90 -73.7498
91 -73.5542 92 -73.5547 93 -73.3477 94 -73.4356 95 -73.5568
96 -73.2651 97 -73.7150 98 -73.6179 99 -73.6257 100 -73.5713
101 -73.4880 102 -73.6216 103 -73.4572 104 -73.5080 105 -73.7844
106 -73.5947 107 -73.7146 108 -73.5173 109 -73.5643 110 -73.5247
111 -73.4961 112 -73.7029 113 -73.7648 114 -73.7997 115 -73.4411
116 -73.5923 117 -73.4594 118 -73.6801 119 -73.4473 120 -73.5431
121 -73.6140 122 -73.5049 123 -73.6947 124 -73.6339 125 -73.6246
126 -73.3574 127 -73.4004 128 -73.3370 129 -73.5064 130 -73.7945
131 -73.6876 132 -73.3995 133 -73.4401 134 -73.5232 135 -73.2955
136 -73.6255 137 -73.4546 138 -73.6121 139 -73.5085 140 -73.5788
141 -73.5704 142 -73.4877 143 -73.6561 144 -73.4798 145 -73.5536
146 -73.5512 147 -73.5089 148 -73.7276 149 -73.5473 150 -73.4704
151 -73.5843 152 -73.5260 153 -73.5884 154 -73.6360 155 -73.5603
156 -73.7126 157 -73.5292 158 -73.6062 159 -73.6842 160 -73.5462
161 -73.5291 162 -73.5575 163 -73.3357 164 -73.5183 165 -73.3140
166 -73.5815 167 -73.4988 168 -73.3727 169 -73.5203 170 -73.4610
171 -73.5138 172 -73.3655 173 -73.3552 174 -73.3462 175 -73.5508
176 -73.6367 177 -73.5547 178 -73.4330 179 -73.3657 180 -73.4422
181 -73.5330 182 -73.3934 183 -73.4824 184 -73.4281 185 -73.4794
186 -73.5661 187 -73.4953 188 -73.5415 189 -73.5412 190 -73.5740
191 -73.4722 192 -73.4311 193 -73.3152 194 -73.4846 195 -73.4195
196 -73.3438 197 -73.5869 198 -73.5765 199 -73.4994 200 -73.5167
201 -73.5070 202 -73.5245 203 -73.5474 204 -73.7167 205 -73.7176
206 -73.7288 207 -73.4416 208 -50.8947 209 -51.0131 210 -50.9244
211 -50.9442 212 -50.9355 213 -50.9211 214 -50.7858 215 -51.0326
216 -50.7701 217 -34.9670 218 -35.0497 219 -35.0503 220 -35.0717
221 -35.1830 222 -34.9851 223 -35.0005 224 -35.0809 225 -34.9140
226 -35.0237 227 -35.1139 228 -35.0883 229 -35.1638 230 -35.0904
231 -35.0985 232 -35.0252 233 -35.0587 234 -35.2146
E-fermi : 0.3018 XC(G=0): -8.4465 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1948 2.00000
2 -19.0625 2.00000
3 -19.0195 2.00000
4 -18.9946 2.00000
5 -18.9710 2.00000
6 -18.9538 2.00000
7 -18.9261 2.00000
8 -18.8742 2.00000
9 -18.8641 2.00000
10 -18.8375 2.00000
11 -18.8268 2.00000
12 -18.8074 2.00000
13 -18.8011 2.00000
14 -18.7666 2.00000
15 -18.7549 2.00000
16 -18.7257 2.00000
17 -18.7075 2.00000
18 -18.6792 2.00000
19 -18.6682 2.00000
20 -18.6419 2.00000
21 -18.6149 2.00000
22 -18.6006 2.00000
23 -18.5955 2.00000
24 -18.5816 2.00000
25 -18.5473 2.00000
26 -18.5261 2.00000
27 -18.4974 2.00000
28 -18.4609 2.00000
29 -18.4099 2.00000
30 -18.3863 2.00000
31 -18.3676 2.00000
32 -18.3274 2.00000
33 -18.3195 2.00000
34 -18.2871 2.00000
35 -18.2791 2.00000
36 -18.2410 2.00000
37 -18.2251 2.00000
38 -18.1939 2.00000
39 -18.1520 2.00000
40 -18.1118 2.00000
41 -18.0852 2.00000
42 -18.0641 2.00000
43 -18.0180 2.00000
44 -17.9998 2.00000
45 -17.9689 2.00000
46 -17.9458 2.00000
47 -17.9272 2.00000
48 -17.8850 2.00000
49 -17.8725 2.00000
50 -17.8617 2.00000
51 -17.8240 2.00000
52 -17.8130 2.00000
53 -17.7672 2.00000
54 -17.7610 2.00000
55 -17.7486 2.00000
56 -17.7440 2.00000
57 -17.7407 2.00000
58 -17.7228 2.00000
59 -17.7036 2.00000
60 -17.6824 2.00000
61 -17.6572 2.00000
62 -17.6228 2.00000
63 -17.6038 2.00000
64 -17.6018 2.00000
65 -17.5829 2.00000
66 -17.5547 2.00000
67 -17.5293 2.00000
68 -17.4541 2.00000
69 -17.4470 2.00000
70 -17.4307 2.00000
71 -17.4191 2.00000
72 -17.3874 2.00000
73 -17.3806 2.00000
74 -17.3585 2.00000
75 -17.3536 2.00000
76 -17.3411 2.00000
77 -17.3375 2.00000
78 -17.3215 2.00000
79 -17.3170 2.00000
80 -17.3075 2.00000
81 -17.2978 2.00000
82 -17.2929 2.00000
83 -17.2888 2.00000
84 -17.2812 2.00000
85 -17.2731 2.00000
86 -17.2637 2.00000
87 -17.2581 2.00000
88 -17.2545 2.00000
89 -17.2500 2.00000
90 -17.2463 2.00000
91 -17.2444 2.00000
92 -17.2400 2.00000
93 -17.2339 2.00000
94 -17.2296 2.00000
95 -17.2234 2.00000
96 -17.2191 2.00000
97 -17.2104 2.00000
98 -17.2051 2.00000
99 -17.1999 2.00000
100 -17.1919 2.00000
101 -17.1841 2.00000
102 -17.1744 2.00000
103 -17.1718 2.00000
104 -17.1704 2.00000
105 -17.1653 2.00000
106 -17.1587 2.00000
107 -17.1509 2.00000
108 -17.1503 2.00000
109 -17.1447 2.00000
110 -17.1434 2.00000
111 -17.1381 2.00000
112 -17.1348 2.00000
113 -17.1280 2.00000
114 -17.1223 2.00000
115 -17.1211 2.00000
116 -17.1158 2.00000
117 -17.1128 2.00000
118 -17.1069 2.00000
119 -17.0999 2.00000
120 -17.0964 2.00000
121 -17.0945 2.00000
122 -17.0916 2.00000
123 -17.0760 2.00000
124 -17.0605 2.00000
125 -17.0496 2.00000
126 -17.0427 2.00000
127 -17.0305 2.00000
128 -17.0283 2.00000
129 -17.0251 2.00000
130 -17.0159 2.00000
131 -17.0073 2.00000
132 -16.9936 2.00000
133 -16.9494 2.00000
134 -16.9296 2.00000
135 -16.8890 2.00000
136 -10.5320 2.00000
137 -10.4799 2.00000
138 -10.4554 2.00000
139 -10.3931 2.00000
140 -10.3870 2.00000
141 -10.3641 2.00000
142 -10.3610 2.00000
143 -10.3331 2.00000
144 -10.2947 2.00000
145 -9.1546 2.00000
146 -8.7191 2.00000
147 -8.6820 2.00000
148 -8.6377 2.00000
149 -8.6180 2.00000
150 -8.5143 2.00000
151 -8.4890 2.00000
152 -8.3656 2.00000
153 -8.3351 2.00000
154 -8.3064 2.00000
155 -8.2795 2.00000
156 -8.2590 2.00000
157 -8.2529 2.00000
158 -8.1714 2.00000
159 -8.1648 2.00000
160 -8.1377 2.00000
161 -8.0834 2.00000
162 -8.0683 2.00000
163 -8.0295 2.00000
164 -7.9008 2.00000
165 -7.8680 2.00000
166 -7.8359 2.00000
167 -7.8246 2.00000
168 -7.8097 2.00000
169 -7.7913 2.00000
170 -7.7205 2.00000
171 -7.7014 2.00000
172 -7.6323 2.00000
173 -7.5683 2.00000
174 -7.5162 2.00000
175 -7.4606 2.00000
176 -7.2175 2.00000
177 -7.2025 2.00000
178 -7.1713 2.00000
179 -7.1525 2.00000
180 -7.1295 2.00000
181 -7.0894 2.00000
182 -7.0727 2.00000
183 -7.0168 2.00000
184 -6.9573 2.00000
185 -6.8958 2.00000
186 -6.6139 2.00000
187 -6.5993 2.00000
188 -6.5762 2.00000
189 -6.5285 2.00000
190 -6.4657 2.00000
191 -6.4520 2.00000
192 -6.4273 2.00000
193 -6.4129 2.00000
194 -6.3934 2.00000
195 -6.3861 2.00000
196 -6.3403 2.00000
197 -6.2590 2.00000
198 -6.2293 2.00000
199 -6.2094 2.00000
200 -6.1816 2.00000
201 -6.1495 2.00000
202 -6.0976 2.00000
203 -6.0630 2.00000
204 -6.0201 2.00000
205 -6.0050 2.00000
206 -5.9777 2.00000
207 -5.9450 2.00000
208 -5.8905 2.00000
209 -5.8840 2.00000
210 -5.8515 2.00000
211 -5.7681 2.00000
212 -5.7522 2.00000
213 -5.6787 2.00000
214 -5.6630 2.00000
215 -5.6407 2.00000
216 -5.5887 2.00000
217 -5.4570 2.00000
218 -5.4295 2.00000
219 -5.4070 2.00000
220 -5.3573 2.00000
221 -5.3539 2.00000
222 -5.3409 2.00000
223 -5.3296 2.00000
224 -5.3211 2.00000
225 -5.2980 2.00000
226 -5.2845 2.00000
227 -5.2702 2.00000
228 -5.2617 2.00000
229 -5.2514 2.00000
230 -5.2356 2.00000
231 -5.2257 2.00000
232 -5.2223 2.00000
233 -5.2083 2.00000
234 -5.1973 2.00000
235 -5.1829 2.00000
236 -5.1805 2.00000
237 -5.1526 2.00000
238 -5.1508 2.00000
239 -5.1281 2.00000
240 -5.1201 2.00000
241 -5.1152 2.00000
242 -5.1020 2.00000
243 -5.1003 2.00000
244 -5.0910 2.00000
245 -5.0827 2.00000
246 -5.0749 2.00000
247 -5.0653 2.00000
248 -5.0563 2.00000
249 -5.0506 2.00000
250 -5.0486 2.00000
251 -5.0407 2.00000
252 -5.0295 2.00000
253 -5.0239 2.00000
254 -5.0176 2.00000
255 -5.0135 2.00000
256 -4.9957 2.00000
257 -4.9878 2.00000
258 -4.9785 2.00000
259 -4.9730 2.00000
260 -4.9700 2.00000
261 -4.9497 2.00000
262 -4.9449 2.00000
263 -4.9285 2.00000
264 -4.9240 2.00000
265 -4.9185 2.00000
266 -4.8939 2.00000
267 -4.8841 2.00000
268 -4.8817 2.00000
269 -4.8716 2.00000
270 -4.8481 2.00000
271 -4.8444 2.00000
272 -4.8350 2.00000
273 -4.8103 2.00000
274 -4.7968 2.00000
275 -4.7809 2.00000
276 -4.7606 2.00000
277 -4.7561 2.00000
278 -4.7341 2.00000
279 -4.6899 2.00000
280 -3.7463 2.00000
281 -3.6760 2.00000
282 -3.6347 2.00000
283 -3.6237 2.00000
284 -3.6176 2.00000
285 -3.5391 2.00000
286 -3.5209 2.00000
287 -3.5088 2.00000
288 -3.4883 2.00000
289 -3.4487 2.00000
290 -3.4149 2.00000
291 -3.3826 2.00000
292 -3.3737 2.00000
293 -3.3288 2.00000
294 -3.3165 2.00000
295 -3.3067 2.00000
296 -3.2581 2.00000
297 -3.2101 2.00000
298 -3.0576 2.00000
299 -3.0293 2.00000
300 -3.0255 2.00000
301 -3.0150 2.00000
302 -3.0068 2.00000
303 -2.9746 2.00000
304 -2.9562 2.00000
305 -2.9406 2.00000
306 -2.9286 2.00000
307 -2.9002 2.00000
308 -2.8882 2.00000
309 -2.8870 2.00000
310 -2.8789 2.00000
311 -2.8685 2.00000
312 -2.8590 2.00000
313 -2.8539 2.00000
314 -2.8399 2.00000
315 -2.8351 2.00000
316 -2.8228 2.00000
317 -2.8124 2.00000
318 -2.7972 2.00000
319 -2.7830 2.00000
320 -2.7606 2.00000
321 -2.7503 2.00000
322 -2.7368 2.00000
323 -2.7262 2.00000
324 -2.7201 2.00000
325 -2.6944 2.00000
326 -2.6832 2.00000
327 -2.6752 2.00000
328 -2.6526 2.00000
329 -2.6447 2.00000
330 -2.6337 2.00000
331 -2.6152 2.00000
332 -2.5976 2.00000
333 -2.5790 2.00000
334 -2.5688 2.00000
335 -2.5537 2.00000
336 -2.5415 2.00000
337 -2.5353 2.00000
338 -2.5198 2.00000
339 -2.5123 2.00000
340 -2.5019 2.00000
341 -2.4896 2.00000
342 -2.4783 2.00000
343 -2.4678 2.00000
344 -2.4634 2.00000
345 -2.4513 2.00000
346 -2.4431 2.00000
347 -2.4277 2.00000
348 -2.4227 2.00000
349 -2.4180 2.00000
350 -2.3999 2.00000
351 -2.3932 2.00000
352 -2.3776 2.00000
353 -2.3611 2.00000
354 -2.3566 2.00000
355 -2.3495 2.00000
356 -2.3414 2.00000
357 -2.3282 2.00000
358 -2.3201 2.00000
359 -2.3003 2.00000
360 -2.2960 2.00000
361 -2.2736 2.00000
362 -2.2555 2.00000
363 -2.2416 2.00000
364 -2.2345 2.00000
365 -2.2264 2.00000
366 -2.2178 2.00000
367 -2.1939 2.00000
368 -2.1727 2.00000
369 -2.1637 2.00000
370 -2.1443 2.00000
371 -2.1327 2.00000
372 -2.1143 2.00000
373 -2.1024 2.00000
374 -2.0929 2.00000
375 -2.0796 2.00000
376 -2.0752 2.00000
377 -2.0664 2.00000
378 -2.0569 2.00000
379 -2.0353 2.00000
380 -2.0272 2.00000
381 -2.0194 2.00000
382 -2.0112 2.00000
383 -2.0006 2.00000
384 -1.9976 2.00000
385 -1.9844 2.00000
386 -1.9719 2.00000
387 -1.9669 2.00000
388 -1.9623 2.00000
389 -1.9547 2.00000
390 -1.9411 2.00000
391 -1.9346 2.00000
392 -1.9234 2.00000
393 -1.9155 2.00000
394 -1.9026 2.00000
395 -1.8843 2.00000
396 -1.8779 2.00000
397 -1.8676 2.00000
398 -1.8560 2.00000
399 -1.8511 2.00000
400 -1.8442 2.00000
401 -1.8389 2.00000
402 -1.8303 2.00000
403 -1.8238 2.00000
404 -1.7971 2.00000
405 -1.7909 2.00000
406 -1.7804 2.00000
407 -1.7788 2.00000
408 -1.7680 2.00000
409 -1.7525 2.00000
410 -1.7482 2.00000
411 -1.7451 2.00000
412 -1.7389 2.00000
413 -1.7214 2.00000
414 -1.7192 2.00000
415 -1.7051 2.00000
416 -1.6922 2.00000
417 -1.6812 2.00000
418 -1.6738 2.00000
419 -1.6677 2.00000
420 -1.6614 2.00000
421 -1.6462 2.00000
422 -1.6424 2.00000
423 -1.6360 2.00000
424 -1.6268 2.00000
425 -1.6187 2.00000
426 -1.6000 2.00000
427 -1.5888 2.00000
428 -1.5813 2.00000
429 -1.5701 2.00000
430 -1.5548 2.00000
431 -1.5440 2.00000
432 -1.5405 2.00000
433 -1.5397 2.00000
434 -1.5283 2.00000
435 -1.5259 2.00000
436 -1.5130 2.00000
437 -1.4930 2.00000
438 -1.4911 2.00000
439 -1.4742 2.00000
440 -1.4641 2.00000
441 -1.4424 2.00000
442 -1.4375 2.00000
443 -1.4195 2.00000
444 -1.4111 2.00000
445 -1.3878 2.00000
446 -1.3774 2.00000
447 -1.3665 2.00000
448 -1.3556 2.00000
449 -1.3476 2.00000
450 -1.3450 2.00000
451 -1.3351 2.00000
452 -1.3311 2.00000
453 -1.3145 2.00000
454 -1.3121 2.00000
455 -1.2971 2.00000
456 -1.2905 2.00000
457 -1.2872 2.00000
458 -1.2824 2.00000
459 -1.2615 2.00000
460 -1.2579 2.00000
461 -1.2430 2.00000
462 -1.2136 2.00000
463 -1.2054 2.00000
464 -1.1997 2.00000
465 -1.1935 2.00000
466 -1.1855 2.00000
467 -1.1824 2.00000
468 -1.1644 2.00000
469 -1.1565 2.00000
470 -1.1455 2.00000
471 -1.1290 2.00000
472 -1.1077 2.00000
473 -1.1006 2.00000
474 -1.0898 2.00000
475 -1.0839 2.00000
476 -1.0708 2.00000
477 -1.0532 2.00000
478 -1.0385 2.00000
479 -1.0266 2.00000
480 -1.0007 2.00000
481 -0.9911 2.00000
482 -0.9889 2.00000
483 -0.9798 2.00000
484 -0.9529 2.00000
485 -0.9462 2.00000
486 -0.9281 2.00000
487 -0.9264 2.00000
488 -0.9180 2.00000
489 -0.9033 2.00000
490 -0.8975 2.00000
491 -0.8794 2.00000
492 -0.8713 2.00000
493 -0.8614 2.00000
494 -0.8529 2.00000
495 -0.8475 2.00000
496 -0.8293 2.00000
497 -0.8238 2.00000
498 -0.8206 2.00000
499 -0.8032 2.00000
500 -0.7934 2.00000
501 -0.7892 2.00000
502 -0.7825 2.00000
503 -0.7771 2.00000
504 -0.7630 2.00000
505 -0.7446 2.00000
506 -0.7391 2.00000
507 -0.7272 2.00000
508 -0.7176 2.00000
509 -0.7058 2.00000
510 -0.7003 2.00000
511 -0.6973 2.00000
512 -0.6950 2.00000
513 -0.6703 2.00000
514 -0.6670 2.00000
515 -0.6645 2.00000
516 -0.6529 2.00000
517 -0.6425 2.00000
518 -0.6318 2.00000
519 -0.6149 2.00000
520 -0.6053 2.00000
521 -0.5970 2.00000
522 -0.5878 2.00000
523 -0.5815 2.00000
524 -0.5708 2.00000
525 -0.5610 2.00000
526 -0.5515 2.00000
527 -0.5390 2.00000
528 -0.5286 2.00000
529 -0.5128 2.00000
530 -0.5081 2.00000
531 -0.4855 2.00000
532 -0.4733 2.00000
533 -0.4577 2.00000
534 -0.4457 2.00000
535 -0.4313 2.00000
536 -0.4241 2.00000
537 -0.4154 2.00000
538 -0.4023 2.00001
539 -0.3975 2.00001
540 -0.3847 2.00001
541 -0.3764 2.00002
542 -0.3658 2.00002
543 -0.3538 2.00004
544 -0.3495 2.00004
545 -0.3298 2.00008
546 -0.3276 2.00008
547 -0.3117 2.00013
548 -0.2941 2.00021
549 -0.2787 2.00032
550 -0.2647 2.00046
551 -0.2588 2.00054
552 -0.2512 2.00065
553 -0.2352 2.00097
554 -0.2281 2.00116
555 -0.2240 2.00128
556 -0.2107 2.00174
557 -0.1926 2.00262
558 -0.1779 2.00360
559 -0.1624 2.00496
560 -0.1541 2.00586
561 -0.1359 2.00830
562 -0.1083 2.01352
563 -0.1012 2.01521
564 -0.0843 2.01987
565 -0.0556 2.02985
566 -0.0494 2.03233
567 -0.0036 2.05287
568 0.0360 2.06801
569 0.0645 2.07044
570 0.0864 2.06277
571 0.0953 2.05642
572 0.1180 2.02920
573 0.1369 1.99229
574 0.1502 1.95720
575 0.1669 1.90160
576 0.2147 1.66530
577 5.6412 0.00000
578 6.6286 0.00000
579 6.6751 0.00000
580 6.6894 0.00000
581 6.7096 0.00000
582 6.7869 0.00000
583 6.8233 0.00000
584 7.2610 0.00000
585 7.3058 0.00000
586 7.3510 0.00000
587 7.3930 0.00000
588 7.4020 0.00000
589 7.4340 0.00000
590 7.4435 0.00000
591 7.4816 0.00000
592 7.4865 0.00000
593 7.5278 0.00000
594 7.5709 0.00000
595 7.5935 0.00000
596 7.8405 0.00000
597 7.9041 0.00000
598 7.9131 0.00000
599 7.9543 0.00000
600 7.9820 0.00000
601 8.0076 0.00000
602 8.0240 0.00000
603 8.0635 0.00000
604 8.0825 0.00000
605 8.1343 0.00000
606 8.1484 0.00000
607 8.1881 0.00000
608 8.2047 0.00000
609 8.2574 0.00000
610 8.2671 0.00000
611 8.2840 0.00000
612 8.3029 0.00000
613 8.3346 0.00000
614 8.3375 0.00000
615 8.3679 0.00000
616 8.4131 0.00000
617 8.4351 0.00000
618 8.4662 0.00000
619 8.4933 0.00000
620 8.5092 0.00000
621 8.5484 0.00000
622 8.5581 0.00000
623 8.5812 0.00000
624 8.5896 0.00000
625 8.6016 0.00000
626 8.6396 0.00000
627 8.6638 0.00000
628 8.6952 0.00000
629 8.7043 0.00000
630 8.7195 0.00000
631 8.7283 0.00000
632 8.7602 0.00000
633 8.7624 0.00000
634 8.7980 0.00000
635 8.8314 0.00000
636 8.8662 0.00000
637 8.8816 0.00000
638 8.8967 0.00000
639 8.9144 0.00000
640 8.9474 0.00000
641 8.9666 0.00000
642 8.9881 0.00000
643 8.9968 0.00000
644 9.0138 0.00000
645 9.0338 0.00000
646 9.0431 0.00000
647 9.0459 0.00000
648 9.0911 0.00000
649 9.0974 0.00000
650 9.1088 0.00000
651 9.1408 0.00000
652 9.1681 0.00000
653 9.1822 0.00000
654 9.1946 0.00000
655 9.2021 0.00000
656 9.2089 0.00000
657 9.2274 0.00000
658 9.2440 0.00000
659 9.2706 0.00000
660 9.2846 0.00000
661 9.2939 0.00000
662 9.3053 0.00000
663 9.3142 0.00000
664 9.3318 0.00000
665 9.3393 0.00000
666 9.3553 0.00000
667 9.3791 0.00000
668 9.3964 0.00000
669 9.4116 0.00000
670 9.4236 0.00000
671 9.4402 0.00000
672 9.4484 0.00000
673 9.4649 0.00000
674 9.4800 0.00000
675 9.5057 0.00000
676 9.5128 0.00000
677 9.5356 0.00000
678 9.5483 0.00000
679 9.5612 0.00000
680 9.5723 0.00000
681 9.5898 0.00000
682 9.6014 0.00000
683 9.6125 0.00000
684 9.6212 0.00000
685 9.6390 0.00000
686 9.6564 0.00000
687 9.6648 0.00000
688 9.6727 0.00000
689 9.6889 0.00000
690 9.7021 0.00000
691 9.7126 0.00000
692 9.7221 0.00000
693 9.7309 0.00000
694 9.7540 0.00000
695 9.7739 0.00000
696 9.7864 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.911 26.387 0.001 -0.003 0.000 0.003 -0.005 0.000
26.387 36.825 0.002 -0.004 0.000 0.004 -0.007 0.000
0.001 0.002 4.236 -0.000 0.000 7.899 -0.000 0.000
-0.003 -0.004 -0.000 4.236 -0.000 -0.000 7.898 -0.000
0.000 0.000 0.000 -0.000 4.236 0.000 -0.000 7.898
0.003 0.004 7.899 -0.000 0.000 14.738 -0.001 0.001
-0.005 -0.007 -0.000 7.898 -0.000 -0.001 14.737 -0.001
0.000 0.000 0.000 -0.000 7.898 0.001 -0.001 14.736
total augmentation occupancy for first ion, spin component: 1
12.932 -6.824 0.155 0.258 0.227 -0.058 -0.103 -0.090
-6.824 3.734 -0.105 -0.144 -0.143 0.036 0.057 0.054
0.155 -0.105 5.988 0.045 -0.338 -1.968 -0.015 0.131
0.258 -0.144 0.045 6.258 -0.134 -0.015 -2.081 0.046
0.227 -0.143 -0.338 -0.134 5.633 0.131 0.045 -1.834
-0.058 0.036 -1.968 -0.015 0.131 0.667 0.006 -0.050
-0.103 0.057 -0.015 -2.081 0.045 0.006 0.712 -0.017
-0.090 0.054 0.131 0.046 -1.834 -0.050 -0.017 0.617
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13863.64902-13559.19552-11187.02785 193.09790 362.32236 170.33211
Hartree 9349.37685 9464.97808 9995.32363 84.13553 171.35701 69.00248
E(xc) -5303.40530 -5302.61102 -5299.93671 0.27758 0.25644 0.13330
Local -12307.82647-12691.90995-15382.66453 -266.65308 -507.41178 -222.55698
n-local -1146.87865 -1152.34561 -1060.90400 3.47923 3.59782 1.57340
augment 586.83078 585.89443 566.08834 -0.68332 -1.65579 -1.04936
Kinetic 21224.16179 21183.86753 20821.34487 -15.82567 -37.08243 -22.61421
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -32.7440161 -42.6760532 -119.1302457 -2.1718394 -8.6163666 -5.1792699
in kB -16.4247840 -21.4068108 -59.7571339 -1.0894202 -4.3220709 -2.5979827
external PRESSURE = -32.5295762 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.382E+01 -.209E+02 0.153E+02 -.356E+01 0.206E+02 -.139E+02 -.479E+00 0.103E+00 -.149E+01 -.296E-03 -.107E-02 -.227E-03
0.983E+01 -.597E+01 -.534E+01 -.974E+01 0.767E+01 0.559E+01 -.300E-01 -.185E+01 -.267E+00 -.994E-03 0.169E-03 -.582E-03
0.135E+02 -.929E+01 0.978E+01 -.127E+02 0.834E+01 -.856E+01 -.798E+00 0.947E+00 -.143E+01 0.386E-03 -.869E-03 0.791E-03
0.537E+01 -.112E+00 -.401E+01 -.663E+01 0.449E+00 0.479E+01 0.133E+01 -.371E+00 -.767E+00 -.797E-04 0.404E-03 -.138E-04
0.418E+02 -.209E+02 0.378E+02 -.438E+02 0.179E+02 -.410E+02 0.183E+01 0.306E+01 0.335E+01 -.229E-03 0.100E-03 0.488E-03
0.507E+01 -.456E+02 0.370E+02 -.785E+01 0.492E+02 -.410E+02 0.295E+01 -.365E+01 0.407E+01 -.279E-03 -.796E-03 0.556E-05
0.150E+02 0.159E+02 0.135E+02 -.134E+02 -.147E+02 -.120E+02 -.177E+01 -.137E+01 -.108E+01 0.454E-03 -.287E-03 -.233E-03
-.142E+02 0.566E+02 -.229E+02 0.113E+02 -.594E+02 0.243E+02 0.290E+01 0.284E+01 -.141E+01 -.460E-03 -.592E-03 -.453E-03
-.733E+01 0.977E+01 -.427E+01 0.574E+01 -.969E+01 0.324E+01 0.157E+01 0.473E-01 0.769E+00 0.121E-02 0.450E-03 0.561E-03
0.576E+02 0.457E+01 -.446E+02 -.586E+02 -.312E+01 0.480E+02 0.105E+01 -.149E+01 -.341E+01 0.211E-03 0.614E-03 0.407E-04
0.201E+02 -.771E-01 0.592E+01 -.186E+02 0.163E+00 -.530E+01 -.169E+01 -.191E+00 -.284E+00 0.148E-02 0.524E-03 -.122E-03
0.549E+01 -.428E+01 -.785E+01 -.670E+01 0.330E+01 0.679E+01 0.122E+01 0.883E+00 0.105E+01 0.119E-02 -.297E-03 -.712E-04
-.685E+02 0.148E+02 0.245E+02 0.704E+02 -.136E+02 -.259E+02 -.193E+01 -.941E+00 0.136E+01 0.110E-02 -.237E-03 -.155E-03
0.150E+02 0.183E+02 -.660E+01 -.138E+02 -.185E+02 0.564E+01 -.142E+01 -.188E+00 0.123E+01 0.325E-03 0.361E-03 0.505E-04
-.202E+01 -.655E+00 -.168E+01 0.219E+01 0.114E+00 0.508E+00 -.353E+00 0.548E+00 0.109E+01 0.102E-02 -.387E-03 0.641E-04
0.121E+02 -.453E+01 0.704E+00 -.120E+02 0.340E+01 -.431E+00 0.192E+00 0.744E+00 -.634E+00 -.523E-04 0.382E-03 -.257E-03
-.391E+02 0.926E+01 0.200E+02 0.439E+02 -.840E+01 -.216E+02 -.514E+01 -.630E+00 0.147E+01 0.270E-03 0.114E-02 -.583E-03
0.342E+02 0.742E+01 -.370E+02 -.372E+02 -.419E+01 0.403E+02 0.319E+01 -.310E+01 -.345E+01 -.103E-02 -.878E-03 -.765E-03
-.554E+01 0.959E+01 -.113E+02 0.406E+01 -.839E+01 0.991E+01 0.182E+01 -.121E+01 0.157E+01 0.196E-03 0.428E-04 -.111E-02
0.248E+02 -.545E+01 -.169E+02 -.232E+02 0.377E+01 0.142E+02 -.156E+01 0.162E+01 0.288E+01 -.480E-03 0.416E-04 -.479E-03
-.464E+02 0.102E+02 0.268E+02 0.510E+02 -.912E+01 -.278E+02 -.479E+01 -.708E+00 0.912E+00 0.108E-02 0.399E-03 0.339E-03
0.422E+02 0.110E+02 -.402E+02 -.444E+02 -.743E+01 0.427E+02 0.232E+01 -.347E+01 -.235E+01 -.708E-03 0.716E-03 0.437E-03
-.268E+01 -.300E+01 -.467E+01 0.143E+01 0.423E+01 0.342E+01 0.161E+01 -.108E+01 0.121E+01 0.300E-03 0.400E-03 0.961E-03
0.139E+02 -.166E+02 -.688E+01 -.126E+02 0.140E+02 0.563E+01 -.116E+01 0.275E+01 0.150E+01 -.654E-03 0.313E-04 0.687E-03
0.344E+01 -.276E+02 0.174E+02 -.272E+01 0.264E+02 -.161E+02 -.584E+00 0.127E+01 -.132E+01 -.706E-04 -.567E-03 -.494E-03
-.175E+02 -.226E+01 0.300E+01 0.163E+02 0.282E+01 -.207E+01 0.129E+01 -.603E+00 -.128E+01 -.292E-03 0.162E-02 -.201E-03
0.578E+01 -.758E+01 0.123E+02 -.546E+01 0.620E+01 -.121E+02 -.366E+00 0.161E+01 -.210E+00 -.425E-03 0.592E-03 0.620E-03
-.409E+01 0.670E+01 0.115E+02 0.415E+01 -.593E+01 -.101E+02 0.235E-01 -.997E+00 -.132E+01 -.550E-03 0.131E-02 -.173E-03
0.100E+02 -.151E+02 -.438E+01 -.853E+01 0.146E+02 0.476E+01 -.137E+01 0.333E+00 -.179E+00 -.815E-03 0.114E-02 0.506E-03
-.237E+01 -.484E+02 0.478E+02 -.463E+00 0.510E+02 -.507E+02 0.304E+01 -.254E+01 0.293E+01 0.364E-03 0.590E-04 0.675E-03
0.184E+02 0.791E+01 -.302E+01 -.171E+02 -.795E+01 0.372E+01 -.133E+01 0.163E+00 -.584E+00 -.265E-03 0.468E-03 -.507E-03
-.776E+01 0.628E+02 -.251E+02 0.603E+01 -.660E+02 0.263E+02 0.200E+01 0.352E+01 -.118E+01 -.310E-03 -.666E-03 -.531E-04
-.755E+01 0.845E+01 -.839E+01 0.729E+01 -.818E+01 0.695E+01 0.432E+00 -.973E-01 0.153E+01 -.830E-03 0.619E-03 0.116E-02
0.129E+02 0.398E+01 -.221E+01 -.106E+02 -.413E+01 0.109E+01 -.237E+01 -.205E+00 0.110E+01 -.591E-03 0.264E-03 -.861E-03
-.234E+02 0.665E+01 -.352E+02 0.263E+02 -.880E+01 0.388E+02 -.284E+01 0.221E+01 -.363E+01 -.157E-03 -.495E-03 0.947E-03
0.489E+02 -.143E+02 0.260E+02 -.524E+02 0.121E+02 -.278E+02 0.381E+01 0.226E+01 0.152E+01 -.209E-02 -.262E-02 -.121E-02
-.968E+00 0.112E+02 -.623E+01 0.456E+00 -.113E+02 0.527E+01 0.540E+00 0.268E+00 0.941E+00 -.874E-03 -.457E-03 -.784E-03
-.112E+02 0.119E+02 -.485E+01 0.108E+02 -.125E+02 0.513E+01 0.308E+00 0.449E+00 -.165E+00 -.923E-03 -.714E-03 0.342E-03
0.626E+01 0.243E+01 -.951E+00 -.614E+01 -.234E+01 0.760E+00 -.226E+00 0.493E-01 -.325E-01 -.157E-02 -.823E-03 -.418E-03
0.217E+01 0.839E+01 -.190E+01 -.128E+01 -.813E+01 0.202E+01 -.664E+00 -.541E+00 -.419E+00 -.107E-02 -.164E-03 0.255E-03
0.569E+01 -.498E+01 -.441E+01 -.462E+01 0.320E+01 0.426E+01 -.998E+00 0.199E+01 0.288E+00 -.835E-03 0.450E-04 0.610E-03
-.910E+01 0.749E+01 0.101E+02 0.810E+01 -.729E+01 -.964E+01 0.131E+01 -.465E-01 -.330E+00 -.129E-02 -.889E-03 -.144E-02
-.102E+02 0.148E+02 -.134E+01 0.853E+01 -.124E+02 0.157E+01 0.180E+01 -.248E+01 0.390E-01 -.805E-03 -.320E-03 -.127E-02
0.157E+02 -.241E+01 -.144E+02 -.135E+02 0.199E+01 0.129E+02 -.237E+01 0.275E+00 0.144E+01 -.469E-03 0.962E-04 -.220E-02
0.146E+02 -.206E+01 -.540E+00 -.129E+02 0.151E+01 0.103E+00 -.164E+01 0.904E+00 0.516E+00 -.198E-02 -.568E-03 0.565E-03
-.167E+02 0.962E+01 -.763E+00 0.164E+02 -.944E+01 0.120E+01 0.590E+00 -.315E+00 -.382E+00 -.291E-03 0.112E-02 0.114E-02
-.124E+02 0.173E+00 -.186E+01 0.111E+02 0.132E+01 0.154E+01 0.175E+01 -.156E+01 0.404E+00 -.144E-02 0.451E-03 0.130E-02
0.345E+01 -.138E+02 0.363E+01 -.193E+01 0.130E+02 -.301E+01 -.180E+01 0.654E+00 -.932E+00 -.538E-03 0.657E-03 0.135E-02
-.270E+01 -.149E+02 0.141E+02 0.335E+01 0.153E+02 -.130E+02 -.568E+00 -.613E+00 -.119E+01 0.294E-03 -.874E-03 -.720E-03
-.639E+02 -.100E+02 -.211E+02 0.669E+02 0.856E+01 0.224E+02 -.319E+01 0.166E+01 -.131E+01 0.116E-02 0.991E-03 -.327E-03
-.152E+01 -.124E+02 0.832E+01 0.205E+01 0.113E+02 -.801E+01 -.774E+00 0.118E+01 -.679E+00 -.670E-04 -.107E-02 0.505E-03
-.204E+02 0.822E+01 0.222E+01 0.190E+02 -.782E+01 -.100E+01 0.154E+01 -.628E+00 -.110E+01 0.362E-03 -.297E-03 0.131E-03
-.570E+01 -.998E+01 -.249E+01 0.690E+01 0.970E+01 0.298E+01 -.140E+01 -.752E-01 -.364E+00 0.103E-02 0.127E-02 0.297E-03
-.773E+01 -.569E+02 0.474E+02 0.498E+01 0.590E+02 -.494E+02 0.291E+01 -.206E+01 0.176E+01 0.178E-03 -.448E-03 0.222E-03
0.439E+01 0.183E+02 -.267E+01 -.371E+01 -.178E+02 0.376E+01 -.767E+00 -.489E+00 -.113E+01 0.202E-03 0.213E-03 -.102E-03
-.191E+02 0.636E+02 -.190E+02 0.171E+02 -.666E+02 0.206E+02 0.224E+01 0.295E+01 -.175E+01 0.761E-04 -.161E-02 -.699E-03
-.913E+01 0.754E+01 -.325E+01 0.848E+01 -.674E+01 0.291E+01 0.583E+00 -.555E+00 0.955E-02 -.408E-03 -.303E-03 0.506E-03
-.534E+01 0.522E+01 -.194E+01 0.709E+01 -.638E+01 0.136E+01 -.196E+01 0.950E+00 0.495E+00 0.428E-03 -.970E-03 0.525E-03
0.267E+00 -.178E+01 0.856E+01 -.137E+00 0.190E+01 -.852E+01 -.326E+00 -.637E-01 -.667E-01 -.865E-03 0.836E-03 -.966E-04
-.133E+02 0.411E+01 0.939E+01 0.124E+02 -.432E+01 -.891E+01 0.854E+00 0.202E+00 -.530E+00 0.553E-03 -.413E-03 -.122E-03
-.244E+02 0.130E+01 -.109E+02 0.225E+02 -.220E+01 0.944E+01 0.199E+01 0.110E+01 0.157E+01 -.411E-03 -.171E-02 -.684E-03
-.139E+01 0.473E+01 -.791E+01 0.188E+01 -.596E+01 0.763E+01 -.726E+00 0.890E+00 0.443E+00 0.598E-03 -.276E-03 -.358E-03
-.384E+01 -.310E+01 -.583E+01 0.373E+01 0.291E+01 0.577E+01 -.571E-02 0.443E+00 -.809E-01 0.670E-04 -.139E-02 0.227E-03
0.486E+01 0.730E+01 -.951E+01 -.383E+01 -.658E+01 0.956E+01 -.122E+01 -.931E+00 -.497E-01 0.136E-02 0.726E-03 -.906E-04
-.528E+02 0.173E+02 0.186E+02 0.574E+02 -.155E+02 -.201E+02 -.476E+01 -.194E+01 0.199E+01 0.103E-02 0.101E-02 -.118E-03
-.210E+02 0.168E+01 0.591E+01 0.200E+02 -.188E+01 -.559E+01 0.103E+01 0.167E+00 -.459E+00 0.181E-02 0.340E-04 -.808E-03
-.187E+02 -.164E+01 -.169E+01 0.173E+02 0.143E+01 0.103E+01 0.148E+01 0.352E+00 0.784E+00 0.493E-03 0.302E-03 -.155E-02
0.481E+01 0.194E+01 -.235E+01 -.337E+01 -.102E+01 0.272E+01 -.145E+01 -.111E+01 -.233E+00 0.986E-03 0.775E-03 -.186E-02
0.166E+00 -.200E+01 -.333E+01 0.663E+00 0.229E+01 0.313E+01 -.849E+00 -.126E+00 0.267E+00 0.878E-03 0.238E-03 0.390E-03
0.204E+02 -.812E-01 -.368E+02 -.233E+02 0.198E+01 0.404E+02 0.329E+01 -.209E+01 -.363E+01 0.742E-03 0.173E-02 0.972E-03
-.110E+02 -.128E+02 -.897E+01 0.996E+01 0.130E+02 0.771E+01 0.119E+01 0.158E+00 0.142E+01 0.492E-03 0.119E-02 0.189E-02
0.159E+02 -.113E+01 -.401E+00 -.139E+02 0.130E+01 -.271E+00 -.206E+01 -.617E+00 0.707E+00 0.158E-02 0.576E-03 0.103E-02
0.128E+02 -.697E+02 -.709E+02 -.140E+02 0.834E+02 0.881E+02 0.120E+01 -.135E+02 -.174E+02 -.439E-03 -.121E-02 -.598E-03
0.195E+02 0.246E+02 0.498E+02 -.203E+02 -.368E+02 -.651E+02 0.879E+00 0.122E+02 0.154E+02 -.673E-03 0.224E-03 -.470E-03
-.192E+01 -.524E+02 0.846E+02 0.375E+01 0.639E+02 -.997E+02 -.182E+01 -.114E+02 0.151E+02 0.275E-04 -.165E-02 -.110E-03
0.368E+02 0.338E+02 -.107E+03 -.371E+02 -.452E+02 0.125E+03 0.336E+00 0.115E+02 -.177E+02 0.472E-03 0.208E-02 0.531E-03
0.587E+02 -.226E+01 0.801E+02 -.717E+02 0.318E+01 -.963E+02 0.130E+02 -.929E+00 0.163E+02 0.407E-03 0.888E-03 0.160E-03
0.576E+02 0.121E+02 -.826E+02 -.709E+02 -.163E+02 0.995E+02 0.133E+02 0.420E+01 -.170E+02 0.235E-03 -.172E-03 0.851E-03
-.735E+01 -.646E+02 -.608E+02 0.200E+02 0.725E+02 0.759E+02 -.124E+02 -.785E+01 -.153E+02 -.114E-02 0.318E-03 0.414E-03
-.228E+02 -.786E+02 -.481E+02 0.339E+02 0.900E+02 0.630E+02 -.110E+02 -.112E+02 -.151E+02 -.284E-03 -.679E-04 0.101E-02
0.242E+02 -.268E+02 0.763E+02 -.268E+02 0.343E+02 -.885E+02 0.254E+01 -.754E+01 0.122E+02 -.241E-05 -.360E-03 -.379E-03
-.202E+01 0.940E+02 -.765E+02 0.499E+01 -.107E+03 0.930E+02 -.295E+01 0.126E+02 -.165E+02 0.342E-03 -.525E-03 -.371E-03
0.493E+02 0.378E+02 0.476E+02 -.600E+02 -.432E+02 -.608E+02 0.109E+02 0.546E+01 0.133E+02 -.654E-03 0.110E-03 -.142E-03
0.430E+02 -.105E+01 -.736E+02 -.544E+02 0.629E+01 0.899E+02 0.112E+02 -.512E+01 -.168E+02 0.839E-04 -.773E-03 -.209E-03
-.420E+02 -.101E+02 -.403E+02 0.540E+02 0.390E+01 0.569E+02 -.119E+02 0.613E+01 -.169E+02 -.725E-03 -.122E-02 0.207E-03
-.226E+02 -.362E+02 0.916E+02 0.339E+02 0.361E+02 -.106E+03 -.112E+02 0.727E-01 0.145E+02 -.877E-03 -.179E-02 -.422E-03
-.798E+01 -.210E+02 -.498E+02 0.123E+02 0.301E+02 0.629E+02 -.441E+01 -.932E+01 -.130E+02 0.133E-02 0.445E-04 0.716E-03
0.128E+02 0.641E+02 0.552E+02 -.841E+01 -.777E+02 -.723E+02 -.435E+01 0.136E+02 0.170E+02 0.148E-02 0.215E-03 0.596E-03
0.252E+02 -.403E+02 0.688E+02 -.292E+02 0.517E+02 -.853E+02 0.398E+01 -.115E+02 0.166E+02 0.183E-02 0.136E-02 0.227E-03
0.344E+02 0.199E+02 -.830E+02 -.374E+02 -.304E+02 0.978E+02 0.307E+01 0.106E+02 -.148E+02 0.599E-03 -.128E-02 -.491E-03
0.427E+02 -.416E+02 0.762E+02 -.567E+02 0.518E+02 -.931E+02 0.140E+02 -.102E+02 0.169E+02 0.153E-02 -.211E-03 0.259E-03
0.602E+02 0.440E+02 -.854E+02 -.742E+02 -.547E+02 0.102E+03 0.139E+02 0.109E+02 -.164E+02 0.235E-02 0.611E-04 0.392E-03
-.954E+02 0.611E+02 0.668E+02 0.109E+03 -.726E+02 -.822E+02 -.139E+02 0.116E+02 0.153E+02 0.135E-02 -.291E-03 0.654E-03
-.328E+02 -.160E+02 -.286E+02 0.372E+02 0.266E+02 0.415E+02 -.440E+01 -.106E+02 -.131E+02 0.757E-03 0.499E-03 -.135E-02
0.613E+01 0.605E+02 0.737E+02 -.404E+01 -.731E+02 -.917E+02 -.219E+01 0.128E+02 0.178E+02 0.126E-03 0.698E-04 -.524E-03
0.295E+02 -.192E+02 0.801E+02 -.431E+02 0.270E+02 -.970E+02 0.136E+02 -.803E+01 0.170E+02 0.198E-02 -.109E-02 -.279E-03
0.504E+02 0.219E+02 -.916E+02 -.568E+02 -.323E+02 0.109E+03 0.652E+01 0.107E+02 -.168E+02 -.311E-03 0.994E-03 0.602E-03
0.600E+02 -.280E+02 0.698E+02 -.726E+02 0.364E+02 -.841E+02 0.124E+02 -.852E+01 0.145E+02 -.530E-03 -.209E-03 -.941E-03
0.432E+02 0.474E+02 -.606E+02 -.547E+02 -.595E+02 0.735E+02 0.115E+02 0.123E+02 -.128E+02 0.738E-03 0.413E-03 -.519E-03
-.285E+02 -.141E+02 -.645E+02 0.416E+02 0.222E+02 0.778E+02 -.132E+02 -.817E+01 -.134E+02 0.118E-02 0.765E-03 0.868E-03
-.416E+02 0.411E+02 0.662E+02 0.547E+02 -.475E+02 -.829E+02 -.131E+02 0.645E+01 0.169E+02 0.124E-02 0.487E-04 -.445E-04
-.205E+02 -.434E+02 -.487E+02 0.260E+02 0.554E+02 0.648E+02 -.543E+01 -.120E+02 -.161E+02 0.114E-02 0.159E-02 -.119E-02
-.656E+01 0.660E+02 0.530E+02 0.130E+02 -.787E+02 -.711E+02 -.635E+01 0.128E+02 0.184E+02 -.766E-03 -.517E-03 -.105E-02
0.297E+02 -.108E+02 0.668E+02 -.384E+02 0.184E+02 -.821E+02 0.887E+01 -.805E+01 0.153E+02 0.929E-04 0.466E-03 -.118E-02
0.842E+01 0.246E+02 -.634E+02 -.779E+01 -.349E+02 0.760E+02 -.700E+00 0.102E+02 -.127E+02 -.133E-02 -.688E-03 -.803E-03
0.720E+02 -.256E+02 0.763E+02 -.873E+02 0.325E+02 -.963E+02 0.153E+02 -.694E+01 0.199E+02 -.976E-03 -.741E-03 -.875E-03
0.564E+02 0.350E+02 -.758E+02 -.685E+02 -.421E+02 0.907E+02 0.119E+02 0.723E+01 -.152E+02 0.296E-03 0.211E-03 -.107E-02
-.797E+02 0.304E+02 0.711E+02 0.930E+02 -.371E+02 -.856E+02 -.134E+02 0.677E+01 0.146E+02 0.262E-02 0.951E-04 -.371E-04
-.524E+02 -.356E+02 -.388E+02 0.621E+02 0.442E+02 0.533E+02 -.969E+01 -.883E+01 -.144E+02 0.123E-02 0.323E-04 0.291E-03
-.199E+02 0.651E+02 0.753E+02 0.288E+02 -.806E+02 -.951E+02 -.887E+01 0.151E+02 0.199E+02 -.100E-02 0.508E-03 0.600E-03
0.409E+02 -.145E+02 0.580E+02 -.527E+02 0.202E+02 -.707E+02 0.119E+02 -.605E+01 0.128E+02 0.146E-02 0.101E-02 0.125E-02
-.318E+02 -.513E+01 -.510E+02 0.411E+02 -.696E+01 0.639E+02 -.946E+01 0.121E+02 -.131E+02 -.421E-03 -.128E-02 0.570E-03
0.549E+02 -.486E+02 0.602E+02 -.698E+02 0.578E+02 -.759E+02 0.144E+02 -.930E+01 0.160E+02 -.126E-02 0.273E-04 0.795E-03
0.614E+02 0.300E+02 -.781E+02 -.748E+02 -.375E+02 0.948E+02 0.134E+02 0.747E+01 -.167E+02 -.552E-03 0.104E-03 0.112E-02
-.455E+02 0.617E+02 0.458E+02 0.581E+02 -.744E+02 -.572E+02 -.127E+02 0.129E+02 0.115E+02 0.894E-03 0.216E-02 0.345E-03
0.119E+02 -.802E+02 -.761E+02 -.150E+02 0.949E+02 0.959E+02 0.319E+01 -.145E+02 -.200E+02 -.495E-03 -.555E-03 -.961E-03
0.213E+02 0.358E+02 0.611E+02 -.285E+02 -.480E+02 -.743E+02 0.732E+01 0.122E+02 0.132E+02 -.401E-03 0.241E-02 -.110E-02
-.361E+02 -.480E+02 0.855E+02 0.463E+02 0.582E+02 -.997E+02 -.102E+02 -.106E+02 0.140E+02 -.103E-03 0.151E-03 0.229E-03
-.107E+02 0.532E+02 -.716E+02 0.128E+02 -.665E+02 0.890E+02 -.216E+01 0.136E+02 -.173E+02 -.751E-03 0.193E-02 -.365E-03
0.342E+02 -.105E+02 0.784E+02 -.455E+02 0.112E+02 -.940E+02 0.114E+02 -.601E+00 0.157E+02 -.128E-02 0.223E-03 0.609E-03
0.414E+02 -.190E+02 -.572E+02 -.532E+02 0.243E+02 0.735E+02 0.117E+02 -.520E+01 -.164E+02 -.288E-03 0.179E-02 0.336E-03
-.540E+02 -.932E+01 -.876E+02 0.683E+02 0.863E+01 0.106E+03 -.144E+02 0.845E+00 -.183E+02 -.720E-03 0.205E-02 0.416E-03
-.317E+02 -.415E+01 0.679E+02 0.459E+02 0.157E+01 -.848E+02 -.145E+02 0.248E+01 0.169E+02 -.127E-02 0.101E-02 -.906E-04
0.841E+01 -.635E+02 -.737E+02 -.112E+02 0.765E+02 0.889E+02 0.301E+01 -.127E+02 -.155E+02 -.138E-02 0.229E-03 0.160E-02
-.120E+02 -.445E+02 0.459E+02 0.186E+02 0.562E+02 -.581E+02 -.677E+01 -.117E+02 0.123E+02 -.460E-03 0.155E-02 -.324E-03
-.176E+02 0.966E+02 -.721E+02 0.212E+02 -.111E+03 0.877E+02 -.375E+01 0.141E+02 -.158E+02 -.483E-03 -.150E-02 -.351E-04
0.352E+02 0.577E+02 0.375E+02 -.457E+02 -.648E+02 -.509E+02 0.106E+02 0.707E+01 0.134E+02 -.211E-03 0.160E-04 0.182E-03
0.308E+02 -.221E+02 -.712E+02 -.393E+02 0.348E+02 0.863E+02 0.828E+01 -.127E+02 -.155E+02 -.183E-03 -.386E-03 -.279E-03
-.518E+02 -.649E+00 -.359E+02 0.645E+02 -.779E+01 0.528E+02 -.128E+02 0.846E+01 -.169E+02 0.467E-03 -.573E-03 -.344E-03
-.425E+01 -.564E+02 0.918E+02 0.129E+02 0.610E+02 -.106E+03 -.885E+01 -.471E+01 0.139E+02 0.358E-03 -.763E-03 -.781E-04
0.173E+02 -.168E+02 -.348E+02 -.221E+02 0.265E+02 0.452E+02 0.478E+01 -.976E+01 -.103E+02 -.331E-03 0.118E-02 0.164E-02
-.241E+02 0.284E+02 0.879E+02 0.312E+02 -.379E+02 -.105E+03 -.714E+01 0.944E+01 0.177E+02 -.273E-02 -.753E-03 -.499E-03
0.639E+01 -.456E+02 0.543E+02 -.877E+01 0.594E+02 -.720E+02 0.230E+01 -.142E+02 0.177E+02 -.795E-03 0.894E-03 0.251E-02
0.330E+02 0.491E+02 -.412E+02 -.384E+02 -.615E+02 0.568E+02 0.539E+01 0.124E+02 -.156E+02 -.247E-02 -.349E-02 -.272E-02
0.643E+02 -.366E+02 0.660E+02 -.770E+02 0.470E+02 -.788E+02 0.126E+02 -.105E+02 0.128E+02 -.272E-02 -.123E-02 -.307E-03
-.357E+02 -.448E+01 -.845E+02 0.489E+02 0.866E+01 0.102E+03 -.133E+02 -.416E+01 -.170E+02 -.904E-03 -.943E-03 -.139E-02
-.229E+02 0.346E+02 0.626E+02 0.378E+02 -.401E+02 -.810E+02 -.146E+02 0.562E+01 0.186E+02 -.617E-03 0.510E-03 -.969E-03
0.497E+02 -.126E+02 -.463E+02 -.580E+02 0.235E+02 0.575E+02 0.820E+01 -.110E+02 -.113E+02 -.602E-03 0.687E-03 -.143E-02
-.283E+02 0.512E+02 0.623E+02 0.330E+02 -.624E+02 -.785E+02 -.481E+01 0.114E+02 0.160E+02 -.968E-03 -.925E-03 0.244E-03
0.124E+02 -.370E+02 0.704E+02 -.141E+02 0.496E+02 -.871E+02 0.173E+01 -.130E+02 0.166E+02 -.171E-02 -.140E-02 -.875E-03
0.170E+02 0.438E+02 -.793E+02 -.241E+02 -.550E+02 0.967E+02 0.711E+01 0.115E+02 -.172E+02 -.102E-02 0.936E-03 0.125E-02
0.399E+02 -.308E+02 0.544E+02 -.527E+02 0.401E+02 -.675E+02 0.126E+02 -.936E+01 0.134E+02 -.653E-03 -.101E-02 0.206E-03
0.420E+02 0.509E+02 -.563E+02 -.538E+02 -.622E+02 0.694E+02 0.120E+02 0.113E+02 -.129E+02 -.203E-02 -.306E-03 -.713E-03
-.528E+02 -.903E+01 -.862E+02 0.656E+02 0.150E+02 0.103E+03 -.131E+02 -.592E+01 -.165E+02 -.134E-02 -.558E-05 0.136E-02
-.467E+02 0.405E+02 0.706E+02 0.617E+02 -.444E+02 -.896E+02 -.149E+02 0.376E+01 0.192E+02 -.509E-03 0.270E-03 0.736E-03
-.339E+02 -.157E+02 -.101E+03 0.396E+02 0.273E+02 0.121E+03 -.560E+01 -.117E+02 -.194E+02 -.927E-03 -.121E-02 0.242E-03
-.692E+01 0.526E+02 0.721E+02 0.872E+01 -.641E+02 -.886E+02 -.177E+01 0.116E+02 0.166E+02 -.134E-02 -.487E-03 -.290E-02
0.713E+01 -.317E+02 0.682E+02 -.860E+01 0.437E+02 -.837E+02 0.153E+01 -.122E+02 0.155E+02 -.617E-03 -.487E-03 -.721E-03
-.159E+02 0.319E+02 -.662E+02 0.190E+02 -.428E+02 0.804E+02 -.324E+01 0.110E+02 -.141E+02 -.701E-03 0.121E-02 -.194E-02
0.430E+02 -.283E+02 0.631E+02 -.582E+02 0.355E+02 -.804E+02 0.150E+02 -.716E+01 0.175E+02 0.172E-03 0.128E-03 -.283E-02
0.417E+02 0.290E+02 -.812E+02 -.555E+02 -.356E+02 0.977E+02 0.139E+02 0.654E+01 -.167E+02 -.160E-02 -.302E-03 -.222E-02
-.484E+02 -.373E+02 -.712E+02 0.632E+02 0.475E+02 0.870E+02 -.147E+02 -.103E+02 -.158E+02 -.270E-02 -.951E-03 -.953E-04
-.945E+01 0.437E+02 0.669E+02 0.218E+02 -.535E+02 -.812E+02 -.125E+02 0.986E+01 0.142E+02 -.249E-02 -.146E-02 -.646E-03
-.362E+01 -.419E+02 -.688E+02 0.595E+01 0.537E+02 0.858E+02 -.231E+01 -.118E+02 -.169E+02 -.227E-02 -.107E-02 0.363E-03
-.195E+02 0.444E+02 0.806E+02 0.210E+02 -.592E+02 -.990E+02 -.145E+01 0.147E+02 0.184E+02 -.713E-03 0.151E-02 0.201E-02
0.136E+02 -.438E+02 0.684E+02 -.161E+02 0.545E+02 -.847E+02 0.251E+01 -.110E+02 0.162E+02 -.234E-02 0.622E-04 0.128E-02
-.405E+02 0.259E+00 -.489E+02 0.490E+02 -.128E+02 0.639E+02 -.860E+01 0.127E+02 -.148E+02 0.149E-03 0.367E-03 0.143E-02
0.390E+02 -.412E+02 0.532E+02 -.521E+02 0.466E+02 -.679E+02 0.128E+02 -.540E+01 0.149E+02 -.173E-03 0.123E-02 0.274E-02
0.334E+02 -.602E+01 -.671E+02 -.445E+02 0.424E+01 0.823E+02 0.114E+02 0.167E+01 -.152E+02 -.137E-02 0.515E-03 0.183E-02
-.461E+02 -.376E+02 -.613E+02 0.594E+02 0.509E+02 0.736E+02 -.133E+02 -.133E+02 -.123E+02 -.908E-03 0.737E-03 0.114E-02
-.887E+01 0.508E+02 0.529E+02 0.203E+02 -.625E+02 -.651E+02 -.117E+02 0.116E+02 0.121E+02 -.614E-03 0.677E-03 0.133E-02
-.125E+02 -.646E+02 -.739E+02 0.119E+02 0.777E+02 0.921E+02 0.666E+00 -.131E+02 -.183E+02 0.634E-03 -.452E-03 -.174E-02
-.562E+02 0.317E+02 0.405E+02 0.633E+02 -.419E+02 -.540E+02 -.712E+01 0.103E+02 0.134E+02 0.982E-03 -.392E-04 -.267E-03
-.250E+02 -.589E+02 0.875E+02 0.295E+02 0.728E+02 -.104E+03 -.458E+01 -.136E+02 0.163E+02 -.697E-04 -.229E-02 -.794E-03
0.124E+01 0.575E+02 -.728E+02 -.708E+01 -.694E+02 0.896E+02 0.586E+01 0.120E+02 -.170E+02 0.486E-03 -.302E-03 0.854E-03
0.368E+02 -.354E+02 0.606E+02 -.498E+02 0.431E+02 -.726E+02 0.127E+02 -.771E+01 0.123E+02 0.365E-03 -.116E-02 0.461E-03
0.319E+02 0.312E+02 -.564E+02 -.445E+02 -.387E+02 0.719E+02 0.127E+02 0.748E+01 -.155E+02 0.500E-04 -.488E-03 0.535E-03
-.918E+02 -.391E+02 -.695E+02 0.107E+03 0.459E+02 0.837E+02 -.149E+02 -.677E+01 -.143E+02 0.152E-02 0.142E-02 0.313E-03
-.513E+02 -.132E+02 0.645E+02 0.637E+02 0.137E+02 -.799E+02 -.124E+02 -.552E+00 0.156E+02 0.113E-02 0.211E-02 0.236E-03
-.497E+01 -.578E+02 -.764E+02 0.360E+01 0.698E+02 0.907E+02 0.149E+01 -.119E+02 -.145E+02 0.126E-02 0.163E-02 0.156E-02
-.336E+02 -.280E+02 0.381E+02 0.400E+02 0.384E+02 -.484E+02 -.646E+01 -.102E+02 0.103E+02 0.655E-03 0.617E-03 0.592E-04
-.186E+02 0.986E+02 -.746E+02 0.209E+02 -.113E+03 0.919E+02 -.218E+01 0.145E+02 -.173E+02 0.353E-04 -.221E-02 -.156E-02
0.306E+02 0.251E+02 0.509E+02 -.423E+02 -.238E+02 -.640E+02 0.121E+02 -.131E+01 0.130E+02 -.354E-03 -.118E-02 -.121E-03
0.211E+02 -.142E+02 -.772E+02 -.305E+02 0.268E+02 0.932E+02 0.923E+01 -.126E+02 -.162E+02 0.710E-03 -.158E-02 -.482E-03
-.591E+02 -.990E+01 -.507E+02 0.715E+02 0.508E+01 0.686E+02 -.127E+02 0.479E+01 -.178E+02 0.657E-03 -.135E-02 -.751E-03
-.267E+02 -.439E+02 0.101E+03 0.371E+02 0.467E+02 -.117E+03 -.105E+02 -.286E+01 0.156E+02 0.668E-03 -.766E-03 0.437E-04
-.143E+02 -.320E+02 -.558E+02 0.162E+02 0.426E+02 0.708E+02 -.197E+01 -.109E+02 -.148E+02 -.894E-03 -.496E-03 0.609E-03
-.304E+02 0.498E+02 0.739E+02 0.336E+02 -.617E+02 -.888E+02 -.323E+01 0.117E+02 0.149E+02 0.704E-03 -.126E-02 0.883E-03
0.132E+02 -.393E+02 0.699E+02 -.178E+02 0.504E+02 -.860E+02 0.467E+01 -.113E+02 0.161E+02 -.877E-03 0.828E-03 0.813E-03
-.184E+01 0.427E+02 -.588E+02 -.259E+01 -.546E+02 0.749E+02 0.459E+01 0.121E+02 -.160E+02 0.166E-02 -.110E-02 -.788E-03
0.336E+02 -.263E+02 0.696E+02 -.454E+02 0.339E+02 -.823E+02 0.121E+02 -.760E+01 0.124E+02 0.128E-02 0.794E-03 -.404E-03
0.366E+02 0.337E+02 -.462E+02 -.494E+02 -.426E+02 0.597E+02 0.127E+02 0.903E+01 -.135E+02 -.735E-03 -.505E-03 -.405E-03
-.635E+02 -.735E+00 -.785E+02 0.776E+02 0.501E+01 0.951E+02 -.140E+02 -.427E+01 -.166E+02 0.830E-03 -.171E-02 -.359E-03
-.599E+02 0.325E+02 0.749E+02 0.754E+02 -.386E+02 -.927E+02 -.152E+02 0.619E+01 0.178E+02 -.119E-02 -.859E-03 -.922E-03
0.302E+02 -.175E+02 -.609E+02 -.397E+02 0.296E+02 0.740E+02 0.953E+01 -.123E+02 -.131E+02 -.346E-03 -.122E-02 -.814E-03
-.234E+02 0.469E+02 0.551E+02 0.279E+02 -.582E+02 -.703E+02 -.461E+01 0.113E+02 0.151E+02 0.858E-03 -.202E-03 -.470E-03
0.366E+01 -.399E+02 0.760E+02 -.686E+01 0.531E+02 -.947E+02 0.342E+01 -.136E+02 0.187E+02 -.355E-03 -.278E-02 -.278E-04
0.374E+02 0.206E+02 -.101E+03 -.455E+02 -.302E+02 0.118E+03 0.802E+01 0.983E+01 -.170E+02 0.144E-02 0.257E-02 0.755E-03
0.301E+02 -.400E+02 0.515E+02 -.418E+02 0.507E+02 -.651E+02 0.121E+02 -.105E+02 0.136E+02 0.198E-02 0.193E-03 0.218E-03
0.287E+02 0.459E+02 -.735E+02 -.408E+02 -.580E+02 0.865E+02 0.124E+02 0.122E+02 -.127E+02 0.514E-03 -.171E-03 -.130E-03
-.523E+02 -.248E+02 -.712E+02 0.652E+02 0.329E+02 0.859E+02 -.128E+02 -.818E+01 -.149E+02 0.704E-04 -.717E-04 0.330E-04
-.472E+02 0.355E+02 0.536E+02 0.603E+02 -.415E+02 -.676E+02 -.131E+02 0.610E+01 0.141E+02 -.990E-03 -.846E-03 0.465E-03
-.503E+02 -.364E+02 -.396E+02 0.566E+02 0.488E+02 0.539E+02 -.623E+01 -.121E+02 -.146E+02 0.289E-04 0.161E-02 -.135E-02
-.263E+02 0.391E+02 0.715E+02 0.295E+02 -.501E+02 -.875E+02 -.329E+01 0.113E+02 0.161E+02 0.177E-02 0.643E-03 -.194E-02
0.149E+02 -.152E+02 0.768E+02 -.243E+02 0.234E+02 -.941E+02 0.940E+01 -.847E+01 0.171E+02 0.643E-03 0.677E-03 -.108E-02
0.312E+02 0.551E+01 -.704E+02 -.436E+02 -.115E+02 0.866E+02 0.124E+02 0.607E+01 -.164E+02 0.193E-02 0.191E-02 -.121E-02
0.352E+02 -.328E+02 0.495E+02 -.465E+02 0.413E+02 -.624E+02 0.112E+02 -.850E+01 0.130E+02 0.142E-02 0.674E-03 -.255E-02
0.215E+02 0.374E+02 -.544E+02 -.332E+02 -.469E+02 0.666E+02 0.119E+02 0.941E+01 -.123E+02 0.664E-03 0.808E-03 -.325E-02
-.621E+02 -.242E+02 -.721E+02 0.759E+02 0.306E+02 0.888E+02 -.138E+02 -.643E+01 -.167E+02 0.249E-02 0.180E-03 -.107E-03
-.438E+02 0.278E+02 0.749E+02 0.562E+02 -.346E+02 -.904E+02 -.127E+02 0.679E+01 0.153E+02 -.311E-03 -.792E-03 -.969E-03
-.148E+02 -.499E+02 -.847E+02 0.161E+02 0.629E+02 0.102E+03 -.132E+01 -.131E+02 -.176E+02 0.465E-03 -.928E-03 0.165E-02
-.268E+02 0.589E+02 0.663E+02 0.345E+02 -.732E+02 -.852E+02 -.773E+01 0.146E+02 0.189E+02 0.188E-02 0.102E-02 0.163E-02
-.587E+00 -.595E+02 0.698E+02 -.884E+00 0.719E+02 -.889E+02 0.154E+01 -.128E+02 0.190E+02 0.798E-03 0.174E-02 0.195E-02
-.146E+02 0.331E+01 -.538E+02 0.179E+02 -.150E+02 0.689E+02 -.333E+01 0.117E+02 -.151E+02 0.103E-02 0.826E-03 0.974E-03
0.468E+02 -.901E+02 0.572E+02 -.589E+02 0.105E+03 -.716E+02 0.119E+02 -.151E+02 0.147E+02 0.166E-02 0.979E-03 0.168E-02
0.351E+02 0.110E+02 -.655E+02 -.472E+02 -.162E+02 0.787E+02 0.125E+02 0.510E+01 -.132E+02 0.125E-02 0.156E-02 0.245E-02
-.835E+02 0.572E+02 0.498E+02 0.965E+02 -.687E+02 -.615E+02 -.131E+02 0.115E+02 0.115E+02 0.670E-03 0.200E-02 0.131E-02
0.577E+01 -.135E+02 0.207E+02 -.775E+01 0.163E+02 -.203E+02 0.186E+01 -.309E+01 -.500E+00 0.538E-03 0.336E-03 -.952E-05
0.703E+00 -.174E+02 0.147E+02 0.230E+01 0.196E+02 -.141E+02 -.341E+01 -.213E+01 -.714E+00 -.411E-03 -.563E-03 -.262E-03
0.143E+02 0.111E+02 -.201E+02 -.163E+02 -.144E+02 0.195E+02 0.182E+01 0.350E+01 0.683E+00 0.432E-03 -.205E-03 -.498E-03
0.138E+01 0.935E+01 -.193E+02 -.264E+01 -.130E+02 0.189E+02 0.123E+01 0.438E+01 0.252E-01 -.351E-03 -.107E-03 -.109E-03
0.788E+01 0.110E+02 -.247E+02 -.850E+01 -.148E+02 0.249E+02 0.649E+00 0.398E+01 -.447E+00 -.586E-03 0.390E-03 0.837E-04
-.766E+00 -.104E+02 0.207E+02 0.399E+01 0.124E+02 -.200E+02 -.384E+01 -.211E+01 -.536E+00 0.191E-04 -.240E-03 0.539E-03
-.997E+00 -.648E+01 -.171E+02 0.222E+01 0.101E+02 0.170E+02 -.128E+01 -.403E+01 -.351E-02 -.724E-03 -.473E-03 -.500E-03
-.639E+01 -.960E+01 0.190E+02 0.940E+01 0.121E+02 -.180E+02 -.318E+01 -.284E+01 -.109E+01 0.394E-03 -.873E-03 0.284E-03
-.246E+01 0.105E+02 -.217E+02 0.757E+00 -.137E+02 0.215E+02 0.849E+00 0.392E+01 -.944E+00 0.690E-03 0.474E-03 0.538E-03
0.438E+01 0.343E+02 -.313E+01 -.473E+01 -.388E+02 0.483E+01 0.681E-02 0.479E+01 -.199E+01 0.250E-03 -.532E-04 0.170E-03
0.428E+02 -.597E+01 -.484E+01 -.472E+02 0.621E+01 0.622E+01 0.480E+01 0.383E-01 -.175E+01 -.161E-03 -.260E-03 -.307E-04
0.694E+01 -.408E+02 0.425E+01 -.723E+01 0.456E+02 -.569E+01 0.115E+00 -.492E+01 0.172E+01 0.148E-03 -.222E-03 -.593E-04
0.113E+02 -.355E+02 0.860E+01 -.120E+02 0.392E+02 -.102E+02 0.749E+00 -.436E+01 0.209E+01 -.942E-04 0.113E-03 -.618E-04
0.203E+02 -.332E+02 0.131E+02 -.215E+02 0.373E+02 -.152E+02 0.118E+01 -.429E+01 0.257E+01 -.150E-03 0.248E-04 0.225E-04
0.405E+02 -.684E+01 -.435E+01 -.446E+02 0.714E+01 0.588E+01 0.460E+01 -.128E-01 -.198E+01 -.144E-03 -.107E-03 0.129E-03
-.107E+02 0.379E+02 0.116E+02 0.115E+02 -.423E+02 -.135E+02 -.736E+00 0.459E+01 0.222E+01 -.178E-03 0.385E-03 0.343E-03
0.423E+02 -.109E+01 -.127E+01 -.470E+02 0.874E+00 0.251E+01 0.494E+01 0.449E+00 -.152E+01 0.790E-04 -.210E-03 0.161E-03
0.140E+02 -.317E+02 0.103E+02 -.147E+02 0.352E+02 -.119E+02 0.752E+00 -.422E+01 0.229E+01 0.176E-03 0.489E-04 0.209E-03
-.150E+02 0.771E+00 0.350E+02 0.179E+02 -.120E+01 -.391E+02 -.325E+01 0.681E+00 0.412E+01 0.160E-03 0.812E-05 -.231E-03
0.448E+01 0.125E+02 0.333E+02 -.482E+01 -.155E+02 -.375E+02 0.490E+00 0.325E+01 0.421E+01 -.182E-03 -.141E-03 -.103E-04
-.124E+02 0.712E-01 -.361E+02 0.155E+02 0.184E+00 0.403E+02 -.326E+01 -.410E+00 -.421E+01 -.116E-04 -.512E-04 -.221E-03
-.175E+02 -.105E+02 -.336E+02 0.208E+02 0.119E+02 0.377E+02 -.339E+01 -.150E+01 -.391E+01 -.244E-03 0.113E-04 0.102E-03
-.169E+02 -.137E+02 -.322E+02 0.204E+02 0.157E+02 0.360E+02 -.355E+01 -.203E+01 -.361E+01 -.118E-03 0.336E-05 -.579E-04
0.620E+01 0.147E+02 0.355E+02 -.688E+01 -.179E+02 -.399E+02 0.815E+00 0.327E+01 0.418E+01 -.942E-04 0.102E-04 0.192E-03
0.169E+02 0.782E+01 -.324E+02 -.202E+02 -.914E+01 0.364E+02 0.349E+01 0.144E+01 -.391E+01 0.760E-04 -.103E-03 -.363E-03
-.172E+01 0.134E+02 0.387E+02 0.195E+01 -.162E+02 -.430E+02 -.140E+00 0.296E+01 0.439E+01 0.231E-03 -.303E-04 0.239E-03
-.189E+02 -.101E+02 -.350E+02 0.231E+02 0.121E+02 0.401E+02 -.379E+01 -.176E+01 -.418E+01 0.989E-04 0.115E-03 -.187E-03
-----------------------------------------------------------------------------------------------
-.201E+01 0.127E+02 -.887E+01 -.938E-12 0.259E-12 -.118E-11 0.202E+01 -.126E+02 0.888E+01 -.388E-02 0.203E-02 -.492E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.45045 1.31650 0.16550 -0.214031 -0.193729 -0.105707
4.07327 1.02378 5.51465 0.050195 -0.149173 -0.017027
1.10743 3.91631 1.86690 0.078228 -0.007535 -0.204386
3.58351 3.45837 3.63045 0.063430 -0.033775 0.005230
1.69209 1.32876 7.48087 -0.115474 -0.005365 0.183298
3.91835 0.78192 13.08855 0.167082 -0.085183 0.017194
0.97589 3.91411 9.21625 -0.171541 -0.207720 0.445695
3.40542 3.41602 11.07875 0.057862 0.051179 -0.012755
1.62795 6.37857 -0.04894 -0.013987 0.127999 -0.268177
4.07977 5.98510 5.33339 0.066911 -0.047111 -0.012503
0.97443 8.77756 1.81995 -0.228529 -0.105620 0.334746
3.46615 8.37754 3.49682 0.015534 -0.098772 -0.005495
1.43621 6.37827 7.31800 -0.029546 0.214617 -0.015447
4.04505 5.94446 12.74990 -0.282982 -0.309647 0.273895
0.88879 8.75366 9.15299 -0.187743 0.006113 -0.081186
3.39438 8.32353 10.91833 0.266540 -0.384720 -0.361237
1.40814 11.26649 0.02968 -0.379615 0.227962 -0.159681
4.05638 10.81750 5.37555 0.115317 0.127716 -0.128867
0.79643 13.64708 1.97810 0.332949 -0.009221 0.189617
3.42055 13.25941 3.62447 0.106756 -0.056513 0.233930
1.45431 11.24101 7.38217 -0.245304 0.392801 -0.061707
3.99310 10.75725 12.73823 0.107895 0.088887 0.192578
1.09838 13.66598 9.32781 0.359237 0.155829 -0.042565
3.61121 13.15862 11.02413 0.131127 0.207005 0.247938
6.43727 1.38261 0.17011 0.135580 0.062880 0.035122
8.88942 1.04489 5.56409 0.042221 -0.034667 -0.347543
6.02839 3.99847 1.78829 -0.042306 0.226765 -0.001500
8.42536 3.51233 3.69490 0.085141 -0.231411 0.060288
6.48327 1.48048 7.38668 0.132576 -0.162731 0.204580
8.79469 0.80851 13.01550 0.208094 0.025524 -0.057597
5.88575 3.98201 9.19295 0.007239 0.119153 0.120018
8.26432 3.49544 11.09732 0.266983 0.291415 -0.015323
6.43784 6.45504 14.53188 0.170129 0.169146 0.093052
8.94136 5.93802 5.51187 -0.043720 -0.356756 -0.022936
5.82276 8.84906 1.64326 0.063559 0.065115 0.018064
8.35733 8.35583 3.69450 0.304647 0.128272 -0.300316
6.41462 6.38144 7.22237 0.026669 0.232853 -0.020344
8.99190 5.92649 12.87631 -0.092430 -0.164636 0.111504
5.89714 8.78148 9.12938 -0.110589 0.137979 -0.223817
8.30449 8.33092 11.02421 0.222129 -0.284322 -0.298014
6.37844 11.31323 -0.06508 0.079276 0.212941 0.135252
8.83110 10.81902 5.51870 0.309025 0.146372 0.118620
5.79825 13.70467 1.87455 0.122028 -0.081495 0.261114
8.22575 13.29513 3.73708 -0.203988 -0.138806 -0.025004
6.42943 11.24394 7.32765 0.090329 0.352095 0.080434
8.77447 10.78052 12.82598 0.279685 -0.135478 0.053979
5.94250 13.72859 9.16828 0.418737 -0.064174 0.079393
8.44652 13.20308 11.00758 -0.279095 -0.084746 -0.313220
11.26797 1.37901 0.11602 0.083566 -0.219523 -0.100726
13.77437 0.85817 5.55628 -0.153285 0.178104 -0.042952
10.95822 3.87235 1.89150 -0.243374 0.026237 -0.367117
13.37901 3.41337 3.75167 0.158045 -0.229937 0.115175
11.38628 1.55989 7.38603 -0.196094 -0.353190 0.129107
13.68867 0.86975 13.02506 0.165381 0.103722 -0.206994
10.76798 4.03668 9.26127 -0.087113 0.016197 -0.042107
13.17566 3.61192 11.11356 0.263852 -0.046013 -0.187726
11.40845 6.37729 0.05631 -0.065352 0.243269 -0.321552
13.72780 5.86938 5.58856 -0.217243 -0.208623 -0.081910
10.82448 8.83619 1.87082 -0.196491 0.059280 -0.024277
13.24921 8.31551 3.71897 -0.017930 -0.007103 -0.047469
11.26675 6.44286 7.35978 0.137178 0.190724 0.119325
13.86176 5.99253 12.92144 -0.236381 -0.340615 0.153712
10.75175 8.84650 9.18384 -0.115822 0.246973 -0.138174
13.18792 8.36671 11.02035 -0.186359 -0.205087 -0.004874
11.17750 11.30469 -0.00701 -0.176944 -0.217081 0.450475
13.70598 10.76013 5.56512 0.076660 -0.029187 -0.147909
10.56568 13.68050 1.86055 0.032711 0.142697 0.123731
13.00531 13.20320 3.74887 -0.003222 -0.193788 0.134741
11.28378 11.27025 7.36196 -0.018625 0.170782 0.069196
13.77461 10.83245 12.76847 0.312158 -0.187709 -0.015903
10.86066 13.73156 9.13511 0.110788 0.367020 0.166830
13.35321 13.25764 10.99688 -0.050734 -0.444667 0.035442
1.09480 0.43668 1.48531 -0.030349 0.142539 -0.210801
3.81182 1.95783 4.21005 0.071201 0.015838 0.088798
1.32793 2.86319 0.63567 0.015306 0.089225 0.026305
3.81848 4.43889 4.90214 -0.009852 0.070779 -0.010415
4.50208 3.75017 2.30851 -0.009723 -0.012073 0.165808
2.04577 3.58607 3.14705 0.024956 0.009877 -0.105135
3.21335 1.37864 6.86348 0.236933 0.131199 -0.229908
1.67565 0.36917 8.82603 0.118148 0.243844 -0.229555
1.26290 2.80343 8.04611 -0.070744 0.002070 -0.022996
3.80317 4.38545 12.33267 0.014369 0.046989 0.034416
4.41126 3.57102 9.77871 0.171518 0.056840 -0.005835
1.91878 3.79126 10.54289 -0.277755 0.128025 -0.424145
2.95323 0.89080 -0.30571 0.173784 -0.080228 -0.214775
0.49410 1.09644 13.56433 0.092244 0.005910 0.141031
1.47082 5.36988 1.21845 -0.131209 -0.174210 0.083509
3.89942 6.87362 3.96041 0.020645 0.003162 -0.021948
1.20186 7.85367 0.50253 0.040836 -0.192021 0.072292
3.68542 9.31815 4.82244 0.092589 0.092094 -0.002015
4.25308 8.87049 2.15047 0.002736 -0.012475 -0.014474
1.90893 8.32112 3.07250 -0.149287 0.167896 0.037279
0.54611 5.84762 6.06712 0.223103 0.151976 -0.058782
1.30403 5.36502 8.58785 -0.005308 0.001945 -0.174545
3.77502 6.81849 11.41557 -0.101372 0.212694 -0.101176
0.81728 7.80254 7.84499 0.092846 -0.133184 0.105676
3.53322 9.26780 12.23403 0.090080 0.330261 0.240275
4.35329 8.75783 9.65485 -0.212618 -0.142378 0.273341
1.87633 8.25499 10.34659 0.050947 0.131695 0.025937
3.14847 6.36684 14.06571 -0.071424 -0.095650 -0.064274
0.68443 6.03253 13.39748 0.036312 0.034259 0.165869
1.32354 10.28455 1.33026 0.013695 -0.047892 -0.064407
3.89902 11.75368 4.02826 0.070619 0.041697 0.223442
0.84267 12.70419 0.65264 0.163217 -0.405034 -0.091062
3.74034 14.24414 4.92092 -0.069985 -0.026047 -0.124854
4.22390 13.64083 2.27247 -0.055357 -0.006636 -0.003078
1.83696 13.27051 3.21235 -0.245633 0.085060 -0.252397
0.52167 10.83248 6.09712 -0.054194 0.085281 0.049326
1.40330 10.19709 8.62049 -0.029257 -0.143743 0.131758
4.02245 11.62886 11.33751 0.082886 -0.332431 0.154813
0.97638 12.66724 8.06013 0.070846 -0.275041 0.045962
3.98647 13.99035 12.41298 -0.146993 0.007961 -0.183839
4.42477 13.66587 9.71375 -0.518891 -0.078630 0.277864
2.02554 13.22320 10.61157 0.041121 -0.055289 -0.032359
0.54642 10.71084 13.45516 -0.103254 0.119901 0.148202
6.04877 0.52921 1.49227 0.128654 0.256723 -0.246003
8.48141 1.99622 4.29554 0.091818 -0.073475 -0.026456
6.47264 2.94356 0.64142 -0.026729 -0.365382 -0.304699
8.72699 4.40807 5.00817 -0.044063 0.289789 0.061431
9.41894 3.71188 2.41550 0.072397 0.114276 0.089720
6.94593 3.88499 3.12871 -0.066091 0.012649 -0.142711
8.01784 1.24857 6.91860 -0.044590 0.163127 0.026457
5.61499 1.18298 6.03501 -0.255987 -0.102117 -0.048839
6.14776 0.51665 8.65797 0.187599 0.316230 -0.313470
6.33726 2.98046 7.98417 -0.167170 0.014774 0.079178
8.72680 4.39349 12.39128 -0.068573 -0.048175 -0.197924
9.30006 3.59662 9.81769 0.128760 0.003919 0.116043
6.85016 4.05568 10.50393 -0.240613 -0.004228 -0.380407
7.90264 0.89000 -0.33874 -0.131444 0.023496 0.016259
5.40962 1.20275 13.63043 -0.201776 -0.102225 0.007228
6.12367 5.46592 1.07403 0.008236 -0.038962 0.034849
8.82757 6.88021 4.20770 -0.005171 -0.053980 0.147922
6.06241 7.98186 0.26906 -0.080872 -0.378754 -0.058110
8.46136 9.32105 5.01396 -0.005306 0.056532 -0.040414
9.30148 8.85734 2.45291 -0.035452 -0.091622 0.059900
7.98779 6.26346 6.80215 -0.078526 0.021786 0.067389
5.64397 6.06116 5.81640 0.299583 0.135572 0.202116
5.93201 5.44578 8.46710 -0.102392 -0.076065 -0.070595
8.76545 6.85785 11.55815 -0.056658 0.173993 -0.103530
6.09846 7.89843 7.77104 0.087241 -0.387814 -0.101716
8.35757 9.27919 12.34133 0.026920 0.262263 0.170930
9.24059 8.81390 9.77265 -0.246377 -0.116407 0.224873
6.80201 8.28657 10.38214 0.161668 0.012150 0.189738
8.01552 6.34160 14.12165 -0.312653 0.029636 0.055682
5.59689 6.10307 13.18822 0.142864 -0.069279 0.202544
6.24411 10.37768 1.25715 0.021677 -0.163774 0.054125
8.57732 11.78596 4.23373 0.024408 0.014121 0.098209
6.03096 12.81581 0.51756 0.060301 -0.215269 -0.042634
8.62592 14.26188 4.98620 -0.064578 0.093944 0.083208
9.04144 13.66368 2.38803 -0.192995 0.037115 0.181195
6.65428 13.33538 3.23184 0.149532 0.018214 -0.111425
7.96482 11.27062 6.82182 0.162675 -0.199940 0.010682
5.58177 10.78669 6.00694 -0.128636 -0.007668 -0.125373
6.22367 10.30237 8.63615 0.013467 -0.056254 0.095229
8.65355 11.65717 11.45270 0.077465 -0.117650 0.035874
6.09873 12.76486 7.86574 0.002355 -0.381823 -0.077192
8.82095 14.02697 12.35758 -0.038440 0.154132 0.245164
9.35667 13.60088 9.71857 -0.282959 -0.052124 0.246111
6.90472 13.42885 10.46093 0.307706 -0.106122 0.033934
7.87141 11.36140 14.04458 0.086812 -0.070338 0.044241
5.49144 10.74803 13.41831 -0.252339 -0.077183 -0.185112
10.90515 0.48300 1.42187 0.022881 -0.030759 -0.135615
13.75691 1.91347 4.28944 -0.014696 0.199047 -0.025322
11.22154 2.91962 0.59019 -0.104778 0.296766 0.164647
13.40797 4.36110 5.07236 0.018881 0.065262 -0.133552
14.32948 3.86535 2.48295 -0.206312 -0.021473 0.204020
11.86278 3.46478 3.16696 0.105570 -0.030662 -0.074287
12.91003 1.39220 6.84803 0.104869 0.028819 -0.119855
10.42089 1.30971 6.07575 0.003118 -0.024578 0.093174
11.09117 0.53351 8.63633 0.108466 0.086285 -0.183686
11.22950 3.02539 8.06361 -0.086936 0.244139 0.063467
13.57371 4.45891 12.44205 0.089325 0.199642 0.088759
14.17717 3.79129 9.81410 0.393027 -0.051579 -0.083115
11.73000 4.12686 10.56943 -0.189304 -0.100005 -0.207693
12.78149 0.99676 -0.35661 -0.186698 -0.032087 0.140495
10.31579 1.17102 13.52435 -0.117847 -0.069493 -0.010935
11.23576 5.38275 1.33104 -0.034428 -0.300470 0.211593
13.56202 6.83045 4.28337 -0.020686 -0.170614 0.051761
11.00077 7.86143 0.58010 -0.006058 -0.184020 0.024574
13.37591 9.26592 5.02859 0.164484 0.151762 0.090554
14.19350 8.72817 2.45387 0.336119 -0.038818 -0.284532
11.74636 8.36550 3.12139 -0.117787 0.115314 0.003700
12.82825 6.26776 6.90592 0.054369 0.006670 -0.064592
10.46212 6.05085 6.02199 0.169309 0.049014 -0.011930
10.79016 5.53231 8.61620 0.014900 -0.164096 0.010109
13.62785 6.91365 11.60227 -0.115731 0.026055 -0.062670
10.93038 7.97703 7.81996 0.217544 -0.376166 -0.079783
13.27718 9.35488 12.30040 -0.028820 0.213601 0.252460
14.11782 8.82621 9.77938 0.279615 0.195062 -0.021562
11.67682 8.31778 10.40685 0.361166 0.034802 0.253638
12.94681 6.38744 14.22571 0.086858 -0.095762 -0.180637
10.49848 6.00302 13.47820 0.059057 0.015688 0.085900
11.16212 10.32686 1.32178 0.122200 0.236837 -0.381236
13.43630 11.71773 4.27393 -0.100126 0.284163 0.051865
10.62501 12.75633 0.53980 -0.004735 -0.251805 -0.194509
13.06348 14.20523 5.02338 -0.054087 0.037525 -0.152244
14.01842 13.62488 2.55362 -0.137203 -0.003600 0.154278
11.50902 13.20307 3.10179 0.177966 -0.090076 -0.047753
12.82196 11.16098 6.86352 0.031099 -0.129141 0.018665
10.37537 10.87823 6.06984 -0.284958 -0.066364 -0.199376
11.05818 10.37838 8.70731 0.008858 -0.075903 0.036080
13.76676 11.71113 11.36445 -0.063173 0.352396 -0.003421
11.03085 12.81728 7.81550 0.070612 -0.351679 -0.088524
13.57516 14.07738 12.39320 -0.036467 0.021323 0.062364
14.30447 13.84736 9.83157 -0.252442 0.244671 0.284761
11.82994 13.36547 10.40959 0.305171 -0.048552 0.053393
10.27859 10.75308 13.46784 -0.152087 -0.001978 -0.186666
0.75431 0.47841 6.13611 -0.112081 -0.286267 -0.037215
3.13851 1.71304 11.72321 -0.408634 0.023373 -0.135102
3.14620 6.72359 6.72993 -0.153599 0.257129 0.069727
3.09007 11.62046 6.70338 -0.031653 0.757072 -0.355535
3.00809 11.66362 14.00804 0.036166 0.229538 -0.312986
7.96349 1.79768 11.70675 -0.618923 -0.086947 0.190840
6.71511 8.01977 2.99823 -0.061858 -0.415842 -0.051842
12.95082 1.86920 11.64876 -0.161290 -0.367992 -0.131797
12.81484 11.69270 14.05473 -0.853831 0.714679 -1.134682
0.74648 14.17879 6.57637 -0.341984 0.279313 -0.288036
2.08944 1.71446 12.12590 0.413997 0.274873 -0.372726
3.11196 7.77063 6.35076 -0.176119 -0.150166 0.279962
2.89211 12.61897 6.20180 0.026407 -0.681397 0.535368
2.72338 12.57692 13.43289 -0.078838 -0.279003 0.401391
6.93404 1.81415 12.16937 0.512377 0.279793 -0.448774
6.89208 7.03513 2.49966 0.049260 0.237729 0.385982
11.89104 1.77388 11.99012 0.214449 0.227470 -0.276258
12.61496 12.66411 13.49517 0.042172 -0.717148 0.692870
1.44008 0.35907 5.27662 -0.321611 0.249826 0.017208
3.05664 1.02896 10.86011 0.149164 0.278348 -0.055692
3.82813 6.79226 7.59421 -0.212191 -0.155422 0.024191
3.78705 11.90573 7.50387 -0.116778 -0.142119 0.164408
3.73011 12.05412 0.00895 -0.102186 -0.026951 0.186152
7.81542 1.12231 10.85173 0.142106 0.147116 -0.189717
6.00155 7.75653 3.78963 0.180279 0.110166 0.140690
12.98933 1.24057 10.73849 0.087463 0.174175 0.079476
13.50143 11.99438 0.08941 0.460560 0.229831 0.841347
-----------------------------------------------------------------------------------
total drift: 0.005345 0.140464 0.007596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1771.9413885647 eV
energy without entropy= -1772.1209522649 energy(sigma->0) = -1772.00124313
d Force = 0.6284944E+00[ 0.679E-01, 0.119E+01] d Energy = 0.6231094E+00 0.538E-02
d Force =-0.1538417E+03[-0.155E+03,-0.153E+03] d Ewald =-0.1538654E+03 0.237E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.623109 1 .order -0.628494 -1.189045 -0.067944
(g-gl).g = 0.195E+01 g.g = 0.198E+01 gl.gl = 0.236E+01
g(Force) = 0.198E+01 g(Stress)= 0.000E+00 ortho =-0.287E-02
gamma = 0.82775
trial = 0.60054
opt step = 0.63808 (harmonic = 0.63693) maximal distance =0.04513866
next E = -1771.943511 (d E = -0.62523)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1750393E-03 (-0.1212540E+00)
number of electron 1152.0000092 magnetization
augmentation part 79.1073729 magnetization
free energy = -0.177194156484E+04 energy without entropy= -0.177212246855E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2349071E-02 (-0.2765730E-02)
number of electron 1152.0000092 magnetization
augmentation part 79.1034978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
0.9018
free energy = -0.177194391391E+04 energy without entropy= -0.177212492808E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2222861E-03 (-0.8598163E-04)
number of electron 1152.0000092 magnetization
augmentation part 79.1039824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1144
1.0371 1.1916
free energy = -0.177194369163E+04 energy without entropy= -0.177212530718E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.5954631E-04 (-0.8429177E-04)
number of electron 1152.0000092 magnetization
augmentation part 79.1048744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.0818 0.9656 0.4543
free energy = -0.177194363208E+04 energy without entropy= -0.177212499473E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.4635144E-04 (-0.5130251E-04)
number of electron 1152.0000092 magnetization
augmentation part 79.1054445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
2.1692 0.8488 0.8488 0.4261
free energy = -0.177194358573E+04 energy without entropy= -0.177212538108E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2080720E-05 (-0.8781613E-05)
number of electron 1152.0000092 magnetization
augmentation part 79.1054445 magnetization
free energy = -0.177194358781E+04 energy without entropy= -0.177212547061E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.8307 2 -87.9504 3 -87.7922 4 -87.7227 5 -87.3768
6 -87.5748 7 -87.6427 8 -87.2739 9 -87.7642 10 -87.2638
11 -87.7115 12 -87.7423 13 -87.1155 14 -87.6655 15 -87.5849
16 -87.7915 17 -87.3686 18 -87.4146 19 -87.7505 20 -87.8437
21 -87.2746 22 -87.4146 23 -87.7054 24 -87.8703 25 -87.7905
26 -87.7334 27 -87.8317 28 -87.6544 29 -87.7350 30 -87.3702
31 -87.7749 32 -87.1891 33 -87.7308 34 -87.5034 35 -87.2460
36 -87.1484 37 -87.7876 38 -87.5898 39 -87.7718 40 -87.7449
41 -87.7486 42 -87.6710 43 -87.7660 44 -87.6999 45 -87.7793
46 -87.6994 47 -87.7776 48 -87.7692 49 -87.6694 50 -87.2093
51 -87.7051 52 -87.6653 53 -87.6971 54 -87.4724 55 -87.6121
56 -87.1527 57 -87.6374 58 -87.5486 59 -87.4697 60 -87.5645
61 -87.5663 62 -87.6193 63 -87.6148 64 -87.6483 65 -87.1889
66 -87.6010 67 -87.5357 68 -87.6384 69 -87.6278 70 -87.2928
71 -87.6886 72 -87.8320 73 -73.5766 74 -73.6655 75 -73.6355
76 -73.5804 77 -73.6721 78 -73.5759 79 -73.5705 80 -73.4654
81 -73.5576 82 -73.4812 83 -73.5617 84 -73.3246 85 -73.6423
86 -73.7086 87 -73.6546 88 -73.5419 89 -73.5881 90 -73.7487
91 -73.5577 92 -73.5550 93 -73.3555 94 -73.4460 95 -73.5586
96 -73.2679 97 -73.7226 98 -73.6124 99 -73.6266 100 -73.5661
101 -73.4877 102 -73.6268 103 -73.4556 104 -73.5025 105 -73.7793
106 -73.5923 107 -73.7118 108 -73.5186 109 -73.5738 110 -73.5280
111 -73.4975 112 -73.7012 113 -73.7644 114 -73.7989 115 -73.4387
116 -73.5945 117 -73.4543 118 -73.6826 119 -73.4467 120 -73.5444
121 -73.6146 122 -73.5063 123 -73.6983 124 -73.6311 125 -73.6266
126 -73.3538 127 -73.4027 128 -73.3401 129 -73.5085 130 -73.7969
131 -73.6835 132 -73.4073 133 -73.4417 134 -73.5298 135 -73.2919
136 -73.6255 137 -73.4572 138 -73.6163 139 -73.5067 140 -73.5770
141 -73.5759 142 -73.4822 143 -73.6535 144 -73.4757 145 -73.5570
146 -73.5494 147 -73.5049 148 -73.7222 149 -73.5467 150 -73.4678
151 -73.5776 152 -73.5217 153 -73.5885 154 -73.6324 155 -73.5578
156 -73.7090 157 -73.5300 158 -73.6025 159 -73.6765 160 -73.5476
161 -73.5339 162 -73.5600 163 -73.3365 164 -73.5187 165 -73.3183
166 -73.5856 167 -73.5095 168 -73.3735 169 -73.5187 170 -73.4515
171 -73.5123 172 -73.3666 173 -73.3520 174 -73.3464 175 -73.5506
176 -73.6341 177 -73.5553 178 -73.4356 179 -73.3623 180 -73.4396
181 -73.5313 182 -73.3895 183 -73.4847 184 -73.4331 185 -73.4795
186 -73.5662 187 -73.4943 188 -73.5437 189 -73.5403 190 -73.5697
191 -73.4702 192 -73.4242 193 -73.3147 194 -73.4836 195 -73.4211
196 -73.3456 197 -73.5881 198 -73.5768 199 -73.4967 200 -73.5141
201 -73.5026 202 -73.5255 203 -73.5429 204 -73.7241 205 -73.7228
206 -73.7275 207 -73.4441 208 -50.8927 209 -51.0132 210 -50.9252
211 -50.9461 212 -50.9356 213 -50.9216 214 -50.7861 215 -51.0317
216 -50.7797 217 -34.9668 218 -35.0534 219 -35.0534 220 -35.0723
221 -35.1866 222 -34.9862 223 -35.0034 224 -35.0843 225 -34.8962
226 -35.0211 227 -35.1136 228 -35.0885 229 -35.1577 230 -35.0903
231 -35.0960 232 -35.0178 233 -35.0602 234 -35.2301
E-fermi : 0.2987 XC(G=0): -8.4459 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1962 2.00000
2 -19.0642 2.00000
3 -19.0206 2.00000
4 -18.9968 2.00000
5 -18.9724 2.00000
6 -18.9562 2.00000
7 -18.9273 2.00000
8 -18.8756 2.00000
9 -18.8652 2.00000
10 -18.8393 2.00000
11 -18.8287 2.00000
12 -18.8091 2.00000
13 -18.8029 2.00000
14 -18.7679 2.00000
15 -18.7576 2.00000
16 -18.7266 2.00000
17 -18.7094 2.00000
18 -18.6812 2.00000
19 -18.6701 2.00000
20 -18.6432 2.00000
21 -18.6166 2.00000
22 -18.6020 2.00000
23 -18.5976 2.00000
24 -18.5833 2.00000
25 -18.5491 2.00000
26 -18.5287 2.00000
27 -18.4986 2.00000
28 -18.4642 2.00000
29 -18.4122 2.00000
30 -18.3890 2.00000
31 -18.3695 2.00000
32 -18.3284 2.00000
33 -18.3209 2.00000
34 -18.2893 2.00000
35 -18.2810 2.00000
36 -18.2435 2.00000
37 -18.2279 2.00000
38 -18.1957 2.00000
39 -18.1531 2.00000
40 -18.1138 2.00000
41 -18.0870 2.00000
42 -18.0663 2.00000
43 -18.0196 2.00000
44 -18.0022 2.00000
45 -17.9701 2.00000
46 -17.9471 2.00000
47 -17.9303 2.00000
48 -17.8871 2.00000
49 -17.8740 2.00000
50 -17.8634 2.00000
51 -17.8270 2.00000
52 -17.8141 2.00000
53 -17.7688 2.00000
54 -17.7630 2.00000
55 -17.7492 2.00000
56 -17.7461 2.00000
57 -17.7423 2.00000
58 -17.7251 2.00000
59 -17.7043 2.00000
60 -17.6840 2.00000
61 -17.6598 2.00000
62 -17.6241 2.00000
63 -17.6049 2.00000
64 -17.6033 2.00000
65 -17.5846 2.00000
66 -17.5561 2.00000
67 -17.5305 2.00000
68 -17.4550 2.00000
69 -17.4489 2.00000
70 -17.4318 2.00000
71 -17.4207 2.00000
72 -17.3891 2.00000
73 -17.3818 2.00000
74 -17.3587 2.00000
75 -17.3537 2.00000
76 -17.3425 2.00000
77 -17.3375 2.00000
78 -17.3217 2.00000
79 -17.3191 2.00000
80 -17.3087 2.00000
81 -17.2986 2.00000
82 -17.2939 2.00000
83 -17.2900 2.00000
84 -17.2815 2.00000
85 -17.2748 2.00000
86 -17.2643 2.00000
87 -17.2589 2.00000
88 -17.2557 2.00000
89 -17.2514 2.00000
90 -17.2475 2.00000
91 -17.2450 2.00000
92 -17.2417 2.00000
93 -17.2340 2.00000
94 -17.2302 2.00000
95 -17.2252 2.00000
96 -17.2184 2.00000
97 -17.2116 2.00000
98 -17.2050 2.00000
99 -17.2018 2.00000
100 -17.1941 2.00000
101 -17.1853 2.00000
102 -17.1751 2.00000
103 -17.1719 2.00000
104 -17.1707 2.00000
105 -17.1674 2.00000
106 -17.1590 2.00000
107 -17.1519 2.00000
108 -17.1501 2.00000
109 -17.1458 2.00000
110 -17.1443 2.00000
111 -17.1399 2.00000
112 -17.1345 2.00000
113 -17.1299 2.00000
114 -17.1226 2.00000
115 -17.1205 2.00000
116 -17.1141 2.00000
117 -17.1134 2.00000
118 -17.1088 2.00000
119 -17.1031 2.00000
120 -17.0977 2.00000
121 -17.0970 2.00000
122 -17.0913 2.00000
123 -17.0760 2.00000
124 -17.0634 2.00000
125 -17.0509 2.00000
126 -17.0412 2.00000
127 -17.0314 2.00000
128 -17.0296 2.00000
129 -17.0243 2.00000
130 -17.0163 2.00000
131 -17.0073 2.00000
132 -16.9974 2.00000
133 -16.9492 2.00000
134 -16.9323 2.00000
135 -16.8889 2.00000
136 -10.5340 2.00000
137 -10.4805 2.00000
138 -10.4580 2.00000
139 -10.3950 2.00000
140 -10.3880 2.00000
141 -10.3666 2.00000
142 -10.3627 2.00000
143 -10.3351 2.00000
144 -10.2946 2.00000
145 -9.1567 2.00000
146 -8.7208 2.00000
147 -8.6835 2.00000
148 -8.6387 2.00000
149 -8.6198 2.00000
150 -8.5166 2.00000
151 -8.4903 2.00000
152 -8.3668 2.00000
153 -8.3362 2.00000
154 -8.3081 2.00000
155 -8.2809 2.00000
156 -8.2611 2.00000
157 -8.2549 2.00000
158 -8.1725 2.00000
159 -8.1680 2.00000
160 -8.1388 2.00000
161 -8.0847 2.00000
162 -8.0696 2.00000
163 -8.0311 2.00000
164 -7.9021 2.00000
165 -7.8689 2.00000
166 -7.8366 2.00000
167 -7.8268 2.00000
168 -7.8116 2.00000
169 -7.7931 2.00000
170 -7.7226 2.00000
171 -7.7039 2.00000
172 -7.6327 2.00000
173 -7.5692 2.00000
174 -7.5181 2.00000
175 -7.4630 2.00000
176 -7.2193 2.00000
177 -7.2036 2.00000
178 -7.1726 2.00000
179 -7.1532 2.00000
180 -7.1316 2.00000
181 -7.0914 2.00000
182 -7.0741 2.00000
183 -7.0175 2.00000
184 -6.9583 2.00000
185 -6.8973 2.00000
186 -6.6152 2.00000
187 -6.6006 2.00000
188 -6.5770 2.00000
189 -6.5302 2.00000
190 -6.4660 2.00000
191 -6.4533 2.00000
192 -6.4286 2.00000
193 -6.4135 2.00000
194 -6.3958 2.00000
195 -6.3875 2.00000
196 -6.3414 2.00000
197 -6.2593 2.00000
198 -6.2309 2.00000
199 -6.2100 2.00000
200 -6.1821 2.00000
201 -6.1505 2.00000
202 -6.0996 2.00000
203 -6.0643 2.00000
204 -6.0206 2.00000
205 -6.0068 2.00000
206 -5.9792 2.00000
207 -5.9460 2.00000
208 -5.8917 2.00000
209 -5.8852 2.00000
210 -5.8530 2.00000
211 -5.7700 2.00000
212 -5.7527 2.00000
213 -5.6801 2.00000
214 -5.6639 2.00000
215 -5.6429 2.00000
216 -5.5888 2.00000
217 -5.4582 2.00000
218 -5.4303 2.00000
219 -5.4083 2.00000
220 -5.3580 2.00000
221 -5.3546 2.00000
222 -5.3421 2.00000
223 -5.3308 2.00000
224 -5.3219 2.00000
225 -5.2985 2.00000
226 -5.2856 2.00000
227 -5.2714 2.00000
228 -5.2629 2.00000
229 -5.2533 2.00000
230 -5.2375 2.00000
231 -5.2271 2.00000
232 -5.2239 2.00000
233 -5.2092 2.00000
234 -5.1987 2.00000
235 -5.1849 2.00000
236 -5.1814 2.00000
237 -5.1543 2.00000
238 -5.1516 2.00000
239 -5.1291 2.00000
240 -5.1209 2.00000
241 -5.1171 2.00000
242 -5.1025 2.00000
243 -5.1015 2.00000
244 -5.0924 2.00000
245 -5.0830 2.00000
246 -5.0755 2.00000
247 -5.0661 2.00000
248 -5.0567 2.00000
249 -5.0526 2.00000
250 -5.0497 2.00000
251 -5.0410 2.00000
252 -5.0311 2.00000
253 -5.0248 2.00000
254 -5.0188 2.00000
255 -5.0144 2.00000
256 -4.9971 2.00000
257 -4.9891 2.00000
258 -4.9791 2.00000
259 -4.9741 2.00000
260 -4.9711 2.00000
261 -4.9515 2.00000
262 -4.9465 2.00000
263 -4.9296 2.00000
264 -4.9251 2.00000
265 -4.9198 2.00000
266 -4.8947 2.00000
267 -4.8843 2.00000
268 -4.8826 2.00000
269 -4.8731 2.00000
270 -4.8484 2.00000
271 -4.8450 2.00000
272 -4.8355 2.00000
273 -4.8121 2.00000
274 -4.7977 2.00000
275 -4.7834 2.00000
276 -4.7618 2.00000
277 -4.7578 2.00000
278 -4.7361 2.00000
279 -4.6918 2.00000
280 -3.7483 2.00000
281 -3.6774 2.00000
282 -3.6360 2.00000
283 -3.6246 2.00000
284 -3.6178 2.00000
285 -3.5395 2.00000
286 -3.5216 2.00000
287 -3.5092 2.00000
288 -3.4891 2.00000
289 -3.4504 2.00000
290 -3.4182 2.00000
291 -3.3842 2.00000
292 -3.3748 2.00000
293 -3.3315 2.00000
294 -3.3188 2.00000
295 -3.3086 2.00000
296 -3.2607 2.00000
297 -3.2128 2.00000
298 -3.0579 2.00000
299 -3.0301 2.00000
300 -3.0269 2.00000
301 -3.0156 2.00000
302 -3.0077 2.00000
303 -2.9757 2.00000
304 -2.9579 2.00000
305 -2.9415 2.00000
306 -2.9298 2.00000
307 -2.9015 2.00000
308 -2.8887 2.00000
309 -2.8880 2.00000
310 -2.8788 2.00000
311 -2.8687 2.00000
312 -2.8595 2.00000
313 -2.8544 2.00000
314 -2.8409 2.00000
315 -2.8363 2.00000
316 -2.8242 2.00000
317 -2.8128 2.00000
318 -2.7983 2.00000
319 -2.7843 2.00000
320 -2.7619 2.00000
321 -2.7513 2.00000
322 -2.7382 2.00000
323 -2.7277 2.00000
324 -2.7210 2.00000
325 -2.6950 2.00000
326 -2.6843 2.00000
327 -2.6758 2.00000
328 -2.6537 2.00000
329 -2.6451 2.00000
330 -2.6348 2.00000
331 -2.6161 2.00000
332 -2.5983 2.00000
333 -2.5799 2.00000
334 -2.5700 2.00000
335 -2.5543 2.00000
336 -2.5422 2.00000
337 -2.5360 2.00000
338 -2.5203 2.00000
339 -2.5133 2.00000
340 -2.5032 2.00000
341 -2.4907 2.00000
342 -2.4787 2.00000
343 -2.4695 2.00000
344 -2.4647 2.00000
345 -2.4522 2.00000
346 -2.4443 2.00000
347 -2.4283 2.00000
348 -2.4239 2.00000
349 -2.4184 2.00000
350 -2.4003 2.00000
351 -2.3940 2.00000
352 -2.3792 2.00000
353 -2.3612 2.00000
354 -2.3572 2.00000
355 -2.3509 2.00000
356 -2.3424 2.00000
357 -2.3284 2.00000
358 -2.3212 2.00000
359 -2.3017 2.00000
360 -2.2970 2.00000
361 -2.2744 2.00000
362 -2.2563 2.00000
363 -2.2427 2.00000
364 -2.2355 2.00000
365 -2.2275 2.00000
366 -2.2184 2.00000
367 -2.1955 2.00000
368 -2.1748 2.00000
369 -2.1648 2.00000
370 -2.1456 2.00000
371 -2.1337 2.00000
372 -2.1146 2.00000
373 -2.1035 2.00000
374 -2.0940 2.00000
375 -2.0816 2.00000
376 -2.0764 2.00000
377 -2.0674 2.00000
378 -2.0585 2.00000
379 -2.0369 2.00000
380 -2.0290 2.00000
381 -2.0205 2.00000
382 -2.0125 2.00000
383 -2.0022 2.00000
384 -1.9990 2.00000
385 -1.9858 2.00000
386 -1.9731 2.00000
387 -1.9681 2.00000
388 -1.9635 2.00000
389 -1.9562 2.00000
390 -1.9426 2.00000
391 -1.9360 2.00000
392 -1.9251 2.00000
393 -1.9173 2.00000
394 -1.9034 2.00000
395 -1.8853 2.00000
396 -1.8785 2.00000
397 -1.8689 2.00000
398 -1.8571 2.00000
399 -1.8523 2.00000
400 -1.8462 2.00000
401 -1.8400 2.00000
402 -1.8302 2.00000
403 -1.8244 2.00000
404 -1.7984 2.00000
405 -1.7920 2.00000
406 -1.7818 2.00000
407 -1.7794 2.00000
408 -1.7695 2.00000
409 -1.7531 2.00000
410 -1.7491 2.00000
411 -1.7463 2.00000
412 -1.7400 2.00000
413 -1.7234 2.00000
414 -1.7205 2.00000
415 -1.7054 2.00000
416 -1.6935 2.00000
417 -1.6818 2.00000
418 -1.6751 2.00000
419 -1.6687 2.00000
420 -1.6624 2.00000
421 -1.6467 2.00000
422 -1.6442 2.00000
423 -1.6376 2.00000
424 -1.6277 2.00000
425 -1.6198 2.00000
426 -1.6006 2.00000
427 -1.5896 2.00000
428 -1.5819 2.00000
429 -1.5709 2.00000
430 -1.5561 2.00000
431 -1.5456 2.00000
432 -1.5418 2.00000
433 -1.5405 2.00000
434 -1.5293 2.00000
435 -1.5272 2.00000
436 -1.5141 2.00000
437 -1.4942 2.00000
438 -1.4920 2.00000
439 -1.4748 2.00000
440 -1.4658 2.00000
441 -1.4442 2.00000
442 -1.4384 2.00000
443 -1.4209 2.00000
444 -1.4123 2.00000
445 -1.3885 2.00000
446 -1.3784 2.00000
447 -1.3677 2.00000
448 -1.3562 2.00000
449 -1.3486 2.00000
450 -1.3447 2.00000
451 -1.3362 2.00000
452 -1.3320 2.00000
453 -1.3161 2.00000
454 -1.3130 2.00000
455 -1.2984 2.00000
456 -1.2917 2.00000
457 -1.2884 2.00000
458 -1.2833 2.00000
459 -1.2621 2.00000
460 -1.2589 2.00000
461 -1.2440 2.00000
462 -1.2144 2.00000
463 -1.2059 2.00000
464 -1.2004 2.00000
465 -1.1943 2.00000
466 -1.1862 2.00000
467 -1.1830 2.00000
468 -1.1653 2.00000
469 -1.1569 2.00000
470 -1.1463 2.00000
471 -1.1298 2.00000
472 -1.1078 2.00000
473 -1.1019 2.00000
474 -1.0903 2.00000
475 -1.0846 2.00000
476 -1.0713 2.00000
477 -1.0537 2.00000
478 -1.0388 2.00000
479 -1.0270 2.00000
480 -1.0011 2.00000
481 -0.9916 2.00000
482 -0.9888 2.00000
483 -0.9801 2.00000
484 -0.9527 2.00000
485 -0.9469 2.00000
486 -0.9283 2.00000
487 -0.9270 2.00000
488 -0.9183 2.00000
489 -0.9035 2.00000
490 -0.8981 2.00000
491 -0.8795 2.00000
492 -0.8719 2.00000
493 -0.8616 2.00000
494 -0.8531 2.00000
495 -0.8483 2.00000
496 -0.8294 2.00000
497 -0.8238 2.00000
498 -0.8209 2.00000
499 -0.8035 2.00000
500 -0.7931 2.00000
501 -0.7895 2.00000
502 -0.7832 2.00000
503 -0.7767 2.00000
504 -0.7634 2.00000
505 -0.7450 2.00000
506 -0.7390 2.00000
507 -0.7270 2.00000
508 -0.7176 2.00000
509 -0.7056 2.00000
510 -0.7006 2.00000
511 -0.6977 2.00000
512 -0.6944 2.00000
513 -0.6707 2.00000
514 -0.6670 2.00000
515 -0.6644 2.00000
516 -0.6535 2.00000
517 -0.6430 2.00000
518 -0.6314 2.00000
519 -0.6152 2.00000
520 -0.6054 2.00000
521 -0.5974 2.00000
522 -0.5876 2.00000
523 -0.5818 2.00000
524 -0.5704 2.00000
525 -0.5612 2.00000
526 -0.5508 2.00000
527 -0.5390 2.00000
528 -0.5291 2.00000
529 -0.5128 2.00000
530 -0.5077 2.00000
531 -0.4852 2.00000
532 -0.4738 2.00000
533 -0.4581 2.00000
534 -0.4457 2.00000
535 -0.4312 2.00000
536 -0.4241 2.00000
537 -0.4156 2.00001
538 -0.4019 2.00001
539 -0.3980 2.00001
540 -0.3848 2.00001
541 -0.3758 2.00002
542 -0.3659 2.00003
543 -0.3551 2.00004
544 -0.3502 2.00004
545 -0.3303 2.00008
546 -0.3276 2.00009
547 -0.3119 2.00014
548 -0.2935 2.00023
549 -0.2779 2.00035
550 -0.2649 2.00050
551 -0.2577 2.00060
552 -0.2513 2.00071
553 -0.2344 2.00107
554 -0.2272 2.00127
555 -0.2236 2.00139
556 -0.2107 2.00187
557 -0.1922 2.00283
558 -0.1776 2.00387
559 -0.1615 2.00538
560 -0.1543 2.00620
561 -0.1360 2.00878
562 -0.1092 2.01405
563 -0.1010 2.01607
564 -0.0830 2.02125
565 -0.0563 2.03083
566 -0.0491 2.03375
567 -0.0058 2.05330
568 0.0336 2.06821
569 0.0618 2.07039
570 0.0836 2.06257
571 0.0929 2.05579
572 0.1142 2.03013
573 0.1343 1.99091
574 0.1477 1.95525
575 0.1638 1.90138
576 0.2124 1.66058
577 5.6433 0.00000
578 6.6318 0.00000
579 6.6773 0.00000
580 6.6908 0.00000
581 6.7107 0.00000
582 6.7889 0.00000
583 6.8245 0.00000
584 7.2640 0.00000
585 7.3089 0.00000
586 7.3525 0.00000
587 7.3948 0.00000
588 7.4045 0.00000
589 7.4365 0.00000
590 7.4454 0.00000
591 7.4835 0.00000
592 7.4883 0.00000
593 7.5300 0.00000
594 7.5723 0.00000
595 7.5947 0.00000
596 7.8422 0.00000
597 7.9053 0.00000
598 7.9138 0.00000
599 7.9562 0.00000
600 7.9822 0.00000
601 8.0093 0.00000
602 8.0265 0.00000
603 8.0652 0.00000
604 8.0849 0.00000
605 8.1355 0.00000
606 8.1499 0.00000
607 8.1874 0.00000
608 8.2052 0.00000
609 8.2583 0.00000
610 8.2679 0.00000
611 8.2846 0.00000
612 8.3044 0.00000
613 8.3351 0.00000
614 8.3383 0.00000
615 8.3698 0.00000
616 8.4150 0.00000
617 8.4362 0.00000
618 8.4694 0.00000
619 8.4958 0.00000
620 8.5107 0.00000
621 8.5493 0.00000
622 8.5602 0.00000
623 8.5833 0.00000
624 8.5917 0.00000
625 8.6036 0.00000
626 8.6416 0.00000
627 8.6662 0.00000
628 8.6972 0.00000
629 8.7061 0.00000
630 8.7210 0.00000
631 8.7293 0.00000
632 8.7626 0.00000
633 8.7655 0.00000
634 8.8012 0.00000
635 8.8338 0.00000
636 8.8688 0.00000
637 8.8833 0.00000
638 8.8992 0.00000
639 8.9161 0.00000
640 8.9496 0.00000
641 8.9699 0.00000
642 8.9909 0.00000
643 8.9994 0.00000
644 9.0155 0.00000
645 9.0360 0.00000
646 9.0448 0.00000
647 9.0486 0.00000
648 9.0924 0.00000
649 9.0994 0.00000
650 9.1106 0.00000
651 9.1430 0.00000
652 9.1698 0.00000
653 9.1838 0.00000
654 9.1961 0.00000
655 9.2040 0.00000
656 9.2113 0.00000
657 9.2297 0.00000
658 9.2454 0.00000
659 9.2724 0.00000
660 9.2875 0.00000
661 9.2953 0.00000
662 9.3070 0.00000
663 9.3161 0.00000
664 9.3339 0.00000
665 9.3409 0.00000
666 9.3574 0.00000
667 9.3807 0.00000
668 9.3972 0.00000
669 9.4131 0.00000
670 9.4247 0.00000
671 9.4418 0.00000
672 9.4496 0.00000
673 9.4662 0.00000
674 9.4813 0.00000
675 9.5073 0.00000
676 9.5132 0.00000
677 9.5376 0.00000
678 9.5496 0.00000
679 9.5629 0.00000
680 9.5736 0.00000
681 9.5904 0.00000
682 9.6023 0.00000
683 9.6127 0.00000
684 9.6228 0.00000
685 9.6401 0.00000
686 9.6572 0.00000
687 9.6655 0.00000
688 9.6745 0.00000
689 9.6899 0.00000
690 9.7031 0.00000
691 9.7135 0.00000
692 9.7237 0.00000
693 9.7309 0.00000
694 9.7549 0.00000
695 9.7728 0.00000
696 9.7832 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.911 26.388 0.001 -0.003 0.000 0.003 -0.005 0.000
26.388 36.825 0.002 -0.004 0.000 0.004 -0.007 0.000
0.001 0.002 4.236 -0.000 0.000 7.899 -0.000 0.000
-0.003 -0.004 -0.000 4.236 -0.000 -0.000 7.898 -0.000
0.000 0.000 0.000 -0.000 4.236 0.000 -0.000 7.898
0.003 0.004 7.899 -0.000 0.000 14.738 -0.001 0.001
-0.005 -0.007 -0.000 7.898 -0.000 -0.001 14.737 -0.001
0.000 0.000 0.000 -0.000 7.898 0.001 -0.001 14.736
total augmentation occupancy for first ion, spin component: 1
12.936 -6.827 0.154 0.264 0.230 -0.058 -0.106 -0.091
-6.827 3.736 -0.104 -0.147 -0.144 0.036 0.059 0.054
0.154 -0.104 5.992 0.044 -0.340 -1.970 -0.015 0.132
0.264 -0.147 0.044 6.260 -0.137 -0.015 -2.082 0.047
0.230 -0.144 -0.340 -0.137 5.632 0.131 0.046 -1.834
-0.058 0.036 -1.970 -0.015 0.131 0.668 0.006 -0.050
-0.106 0.059 -0.015 -2.082 0.046 0.006 0.712 -0.017
-0.091 0.054 0.132 0.047 -1.834 -0.050 -0.017 0.616
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13864.86838-13559.65609-11175.68171 193.72285 362.23065 168.98757
Hartree 9351.21827 9466.96545 10000.23359 84.46261 170.75469 68.32499
E(xc) -5303.63857 -5302.84032 -5300.20754 0.27251 0.25348 0.13430
Local -12308.85920-12693.69497-15398.34888 -267.61693 -506.56777 -220.57516
n-local -1146.94066 -1152.37475 -1060.02282 3.51130 3.65517 1.52295
augment 586.88155 585.93891 566.07026 -0.68512 -1.65763 -1.04553
Kinetic 21225.64371 21185.11044 20821.97738 -15.64270 -37.12800 -22.57031
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -31.9172785 -41.9053260 -117.3337184 -1.9754817 -8.4594237 -5.2211798
in kB -16.0100827 -21.0202049 -58.8559747 -0.9909249 -4.2433465 -2.6190053
external PRESSURE = -31.9620874 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.382E+01 -.210E+02 0.153E+02 -.356E+01 0.207E+02 -.139E+02 -.479E+00 0.104E+00 -.152E+01 -.384E-03 -.696E-03 -.951E-03
0.984E+01 -.594E+01 -.542E+01 -.976E+01 0.763E+01 0.564E+01 -.932E-02 -.188E+01 -.257E+00 -.248E-02 0.360E-02 0.144E-02
0.134E+02 -.930E+01 0.978E+01 -.126E+02 0.834E+01 -.855E+01 -.803E+00 0.966E+00 -.146E+01 -.580E-03 -.205E-02 0.884E-03
0.546E+01 -.970E-01 -.399E+01 -.670E+01 0.442E+00 0.476E+01 0.130E+01 -.390E+00 -.786E+00 -.237E-02 -.203E-03 0.200E-02
0.420E+02 -.209E+02 0.377E+02 -.440E+02 0.178E+02 -.409E+02 0.180E+01 0.307E+01 0.340E+01 0.429E-03 0.302E-02 0.769E-03
0.480E+01 -.457E+02 0.371E+02 -.761E+01 0.493E+02 -.411E+02 0.301E+01 -.366E+01 0.405E+01 -.277E-02 0.886E-03 -.210E-02
0.151E+02 0.157E+02 0.131E+02 -.135E+02 -.146E+02 -.117E+02 -.181E+01 -.136E+01 -.980E+00 0.285E-02 -.788E-03 -.148E-02
-.142E+02 0.566E+02 -.229E+02 0.113E+02 -.594E+02 0.243E+02 0.288E+01 0.281E+01 -.141E+01 -.119E-02 -.247E-02 -.467E-03
-.721E+01 0.953E+01 -.423E+01 0.565E+01 -.948E+01 0.320E+01 0.157E+01 0.122E+00 0.754E+00 -.667E-03 -.174E-02 -.353E-03
0.577E+02 0.459E+01 -.446E+02 -.587E+02 -.312E+01 0.480E+02 0.104E+01 -.151E+01 -.340E+01 -.323E-02 -.382E-02 0.187E-02
0.201E+02 -.728E-01 0.576E+01 -.186E+02 0.143E+00 -.517E+01 -.168E+01 -.191E+00 -.231E+00 -.101E-02 0.227E-02 -.210E-02
0.552E+01 -.422E+01 -.794E+01 -.673E+01 0.325E+01 0.687E+01 0.124E+01 0.871E+00 0.108E+01 -.353E-02 -.122E-02 0.151E-02
-.684E+02 0.146E+02 0.245E+02 0.703E+02 -.134E+02 -.259E+02 -.194E+01 -.885E+00 0.135E+01 -.409E-04 -.347E-02 0.166E-04
0.151E+02 0.183E+02 -.652E+01 -.139E+02 -.184E+02 0.558E+01 -.146E+01 -.213E+00 0.124E+01 -.178E-02 -.241E-02 -.285E-02
-.198E+01 -.662E+00 -.171E+01 0.215E+01 0.104E+00 0.537E+00 -.375E+00 0.542E+00 0.113E+01 0.204E-02 0.113E-02 0.166E-03
0.121E+02 -.442E+01 0.836E+00 -.120E+02 0.331E+01 -.560E+00 0.213E+00 0.706E+00 -.677E+00 -.219E-02 0.832E-03 0.116E-02
-.391E+02 0.921E+01 0.198E+02 0.439E+02 -.837E+01 -.215E+02 -.511E+01 -.573E+00 0.150E+01 -.232E-02 0.556E-03 -.503E-02
0.342E+02 0.734E+01 -.371E+02 -.373E+02 -.413E+01 0.404E+02 0.320E+01 -.308E+01 -.342E+01 -.281E-02 0.487E-03 0.125E-02
-.561E+01 0.971E+01 -.114E+02 0.411E+01 -.850E+01 0.100E+02 0.185E+01 -.123E+01 0.159E+01 -.150E-02 0.112E-02 -.295E-02
0.248E+02 -.530E+01 -.169E+02 -.231E+02 0.364E+01 0.143E+02 -.154E+01 0.160E+01 0.289E+01 -.232E-02 0.127E-02 -.127E-02
-.464E+02 0.102E+02 0.268E+02 0.509E+02 -.911E+01 -.278E+02 -.480E+01 -.663E+00 0.922E+00 0.168E-03 -.314E-03 0.283E-02
0.422E+02 0.110E+02 -.402E+02 -.444E+02 -.742E+01 0.427E+02 0.234E+01 -.347E+01 -.235E+01 -.327E-02 0.177E-02 -.364E-04
-.261E+01 -.292E+01 -.448E+01 0.138E+01 0.415E+01 0.323E+01 0.160E+01 -.106E+01 0.121E+01 0.582E-03 0.159E-03 0.215E-02
0.139E+02 -.166E+02 -.660E+01 -.126E+02 0.140E+02 0.538E+01 -.116E+01 0.278E+01 0.145E+01 -.264E-02 0.642E-03 0.286E-02
0.325E+01 -.279E+02 0.173E+02 -.257E+01 0.266E+02 -.160E+02 -.525E+00 0.134E+01 -.128E+01 -.115E-02 -.449E-03 -.162E-02
-.176E+02 -.219E+01 0.307E+01 0.164E+02 0.278E+01 -.213E+01 0.132E+01 -.627E+00 -.132E+01 0.140E-03 0.153E-02 -.130E-02
0.582E+01 -.770E+01 0.122E+02 -.549E+01 0.629E+01 -.120E+02 -.386E+00 0.169E+01 -.182E+00 -.118E-02 -.327E-02 -.782E-03
-.420E+01 0.668E+01 0.114E+02 0.426E+01 -.591E+01 -.100E+02 0.301E-01 -.102E+01 -.131E+01 0.500E-03 -.139E-02 -.910E-03
0.993E+01 -.151E+02 -.459E+01 -.846E+01 0.146E+02 0.495E+01 -.132E+01 0.354E+00 -.129E+00 -.352E-02 0.217E-02 0.374E-03
-.253E+01 -.484E+02 0.478E+02 -.332E+00 0.510E+02 -.508E+02 0.311E+01 -.256E+01 0.292E+01 0.329E-03 -.510E-03 0.120E-02
0.184E+02 0.780E+01 -.311E+01 -.171E+02 -.787E+01 0.381E+01 -.134E+01 0.199E+00 -.583E+00 -.362E-02 -.117E-02 0.796E-03
-.777E+01 0.627E+02 -.250E+02 0.606E+01 -.659E+02 0.262E+02 0.199E+01 0.352E+01 -.120E+01 -.154E-02 -.227E-02 0.249E-03
-.768E+01 0.823E+01 -.824E+01 0.740E+01 -.800E+01 0.684E+01 0.486E+00 -.544E-01 0.149E+01 -.200E-02 -.210E-02 -.181E-02
0.128E+02 0.399E+01 -.200E+01 -.105E+02 -.413E+01 0.914E+00 -.236E+01 -.237E+00 0.105E+01 -.536E-03 -.382E-02 0.294E-02
-.235E+02 0.654E+01 -.352E+02 0.264E+02 -.871E+01 0.389E+02 -.282E+01 0.225E+01 -.363E+01 -.228E-02 0.259E-02 -.466E-02
0.488E+02 -.143E+02 0.260E+02 -.523E+02 0.122E+02 -.279E+02 0.380E+01 0.227E+01 0.150E+01 0.225E-02 0.270E-02 0.762E-03
-.107E+01 0.111E+02 -.605E+01 0.541E+00 -.111E+02 0.512E+01 0.582E+00 0.322E+00 0.889E+00 -.265E-02 -.297E-02 0.157E-02
-.113E+02 0.119E+02 -.465E+01 0.109E+02 -.125E+02 0.496E+01 0.346E+00 0.415E+00 -.192E+00 -.879E-03 -.150E-02 -.803E-03
0.628E+01 0.237E+01 -.993E+00 -.616E+01 -.229E+01 0.801E+00 -.244E+00 0.798E-01 -.289E-01 -.251E-02 -.139E-02 0.122E-02
0.226E+01 0.839E+01 -.171E+01 -.136E+01 -.813E+01 0.185E+01 -.686E+00 -.564E+00 -.485E+00 -.113E-02 0.753E-03 0.201E-02
0.565E+01 -.503E+01 -.448E+01 -.459E+01 0.324E+01 0.433E+01 -.972E+00 0.204E+01 0.309E+00 -.365E-03 0.139E-02 -.347E-02
-.927E+01 0.750E+01 0.101E+02 0.824E+01 -.729E+01 -.961E+01 0.135E+01 -.251E-01 -.315E+00 -.346E-04 -.769E-03 -.894E-03
-.102E+02 0.148E+02 -.131E+01 0.853E+01 -.124E+02 0.154E+01 0.180E+01 -.248E+01 0.371E-01 -.750E-03 0.179E-02 -.249E-02
0.157E+02 -.229E+01 -.142E+02 -.135E+02 0.190E+01 0.128E+02 -.239E+01 0.236E+00 0.138E+01 0.167E-02 0.266E-02 -.317E-02
0.146E+02 -.214E+01 -.602E+00 -.129E+02 0.158E+01 0.161E+00 -.163E+01 0.927E+00 0.533E+00 -.303E-02 -.247E-03 0.718E-03
-.167E+02 0.978E+01 -.850E+00 0.164E+02 -.957E+01 0.127E+01 0.616E+00 -.345E+00 -.366E+00 0.148E-02 0.223E-02 0.242E-02
-.125E+02 0.278E+00 -.178E+01 0.112E+02 0.122E+01 0.146E+01 0.181E+01 -.156E+01 0.401E+00 -.336E-02 0.174E-02 0.220E-02
0.356E+01 -.137E+02 0.390E+01 -.204E+01 0.130E+02 -.325E+01 -.181E+01 0.620E+00 -.100E+01 0.144E-03 0.114E-02 0.482E-02
-.295E+01 -.148E+02 0.141E+02 0.354E+01 0.152E+02 -.130E+02 -.472E+00 -.657E+00 -.122E+01 0.107E-02 -.293E-02 0.646E-03
-.638E+02 -.100E+02 -.211E+02 0.669E+02 0.854E+01 0.224E+02 -.318E+01 0.163E+01 -.131E+01 0.253E-02 0.252E-02 -.122E-02
-.154E+01 -.124E+02 0.854E+01 0.208E+01 0.112E+02 -.819E+01 -.803E+00 0.118E+01 -.776E+00 0.214E-02 -.305E-02 0.138E-02
-.202E+02 0.826E+01 0.226E+01 0.189E+02 -.785E+01 -.103E+01 0.150E+01 -.670E+00 -.112E+01 0.212E-02 -.631E-03 0.434E-03
-.564E+01 -.991E+01 -.253E+01 0.683E+01 0.963E+01 0.302E+01 -.140E+01 -.840E-01 -.338E+00 0.284E-02 0.179E-02 -.105E-02
-.780E+01 -.569E+02 0.475E+02 0.504E+01 0.590E+02 -.494E+02 0.295E+01 -.207E+01 0.170E+01 0.883E-03 -.242E-02 -.194E-03
0.440E+01 0.181E+02 -.281E+01 -.372E+01 -.176E+02 0.388E+01 -.753E+00 -.448E+00 -.111E+01 0.628E-03 -.220E-02 0.549E-03
-.191E+02 0.636E+02 -.191E+02 0.171E+02 -.666E+02 0.206E+02 0.221E+01 0.290E+01 -.176E+01 0.337E-02 -.269E-02 0.924E-03
-.913E+01 0.733E+01 -.316E+01 0.847E+01 -.656E+01 0.284E+01 0.590E+00 -.511E+00 -.304E-01 0.157E-02 -.874E-03 0.786E-03
-.530E+01 0.532E+01 -.186E+01 0.704E+01 -.644E+01 0.129E+01 -.198E+01 0.893E+00 0.480E+00 0.368E-02 -.238E-02 0.107E-03
0.264E+00 -.168E+01 0.842E+01 -.135E+00 0.182E+01 -.840E+01 -.335E+00 -.103E+00 -.263E-01 0.262E-02 0.259E-02 -.242E-02
-.133E+02 0.407E+01 0.934E+01 0.124E+02 -.426E+01 -.887E+01 0.859E+00 0.194E+00 -.522E+00 0.235E-02 -.173E-02 -.162E-03
-.244E+02 0.112E+01 -.108E+02 0.226E+02 -.205E+01 0.936E+01 0.201E+01 0.112E+01 0.156E+01 0.358E-02 -.142E-02 -.272E-03
-.153E+01 0.483E+01 -.791E+01 0.199E+01 -.602E+01 0.762E+01 -.693E+00 0.844E+00 0.451E+00 0.213E-02 -.139E-02 -.153E-02
-.384E+01 -.312E+01 -.571E+01 0.374E+01 0.292E+01 0.568E+01 -.180E-01 0.463E+00 -.104E+00 0.220E-02 -.342E-03 0.164E-02
0.498E+01 0.746E+01 -.941E+01 -.393E+01 -.671E+01 0.946E+01 -.127E+01 -.985E+00 -.804E-01 0.311E-02 0.268E-02 0.229E-02
-.527E+02 0.172E+02 0.184E+02 0.573E+02 -.155E+02 -.199E+02 -.477E+01 -.194E+01 0.205E+01 0.403E-02 0.564E-02 -.203E-02
-.209E+02 0.183E+01 0.593E+01 0.199E+02 -.201E+01 -.561E+01 0.101E+01 0.133E+00 -.472E+00 0.294E-02 0.786E-03 -.369E-04
-.187E+02 -.164E+01 -.170E+01 0.172E+02 0.142E+01 0.106E+01 0.148E+01 0.361E+00 0.783E+00 0.218E-02 -.534E-03 -.626E-02
0.480E+01 0.198E+01 -.229E+01 -.336E+01 -.106E+01 0.268E+01 -.144E+01 -.113E+01 -.263E+00 0.128E-02 0.205E-02 -.320E-02
0.975E-01 -.210E+01 -.339E+01 0.716E+00 0.237E+01 0.318E+01 -.829E+00 -.743E-01 0.291E+00 0.285E-02 -.431E-03 0.593E-03
0.203E+02 -.148E-02 -.370E+02 -.233E+02 0.191E+01 0.405E+02 0.333E+01 -.213E+01 -.357E+01 0.168E-02 0.256E-02 0.359E-02
-.111E+02 -.129E+02 -.886E+01 0.100E+02 0.131E+02 0.760E+01 0.122E+01 0.207E+00 0.142E+01 0.285E-02 0.847E-03 0.367E-02
0.159E+02 -.727E+00 -.338E+00 -.139E+02 0.958E+00 -.344E+00 -.206E+01 -.734E+00 0.708E+00 0.320E-02 0.485E-03 0.481E-02
0.128E+02 -.698E+02 -.709E+02 -.140E+02 0.835E+02 0.881E+02 0.117E+01 -.135E+02 -.174E+02 -.878E-03 -.280E-02 -.403E-02
0.194E+02 0.245E+02 0.499E+02 -.202E+02 -.367E+02 -.652E+02 0.830E+00 0.122E+02 0.154E+02 -.145E-02 0.371E-02 0.189E-02
-.190E+01 -.524E+02 0.845E+02 0.370E+01 0.639E+02 -.996E+02 -.178E+01 -.114E+02 0.151E+02 -.167E-02 -.389E-02 0.349E-03
0.369E+02 0.338E+02 -.107E+03 -.372E+02 -.452E+02 0.125E+03 0.343E+00 0.115E+02 -.177E+02 -.428E-02 -.230E-02 0.295E-02
0.588E+02 -.229E+01 0.800E+02 -.717E+02 0.322E+01 -.961E+02 0.129E+02 -.936E+00 0.163E+02 -.123E-02 -.385E-02 0.179E-02
0.574E+02 0.121E+02 -.826E+02 -.706E+02 -.162E+02 0.995E+02 0.133E+02 0.418E+01 -.170E+02 -.155E-02 -.256E-03 -.229E-03
-.752E+01 -.645E+02 -.607E+02 0.202E+02 0.724E+02 0.758E+02 -.124E+02 -.781E+01 -.153E+02 -.607E-02 0.482E-02 0.315E-02
-.229E+02 -.785E+02 -.480E+02 0.341E+02 0.899E+02 0.629E+02 -.111E+02 -.112E+02 -.151E+02 0.308E-02 0.133E-02 0.254E-02
0.243E+02 -.266E+02 0.763E+02 -.270E+02 0.341E+02 -.886E+02 0.260E+01 -.747E+01 0.122E+02 0.280E-03 0.281E-02 0.320E-03
-.205E+01 0.938E+02 -.766E+02 0.500E+01 -.106E+03 0.931E+02 -.291E+01 0.126E+02 -.165E+02 -.491E-02 -.697E-02 -.508E-02
0.491E+02 0.377E+02 0.477E+02 -.598E+02 -.431E+02 -.610E+02 0.109E+02 0.547E+01 0.133E+02 -.804E-02 -.258E-02 0.300E-02
0.432E+02 -.126E+01 -.734E+02 -.547E+02 0.654E+01 0.897E+02 0.112E+02 -.514E+01 -.168E+02 0.819E-02 -.248E-02 -.605E-03
-.420E+02 -.101E+02 -.403E+02 0.540E+02 0.381E+01 0.570E+02 -.118E+02 0.619E+01 -.169E+02 -.269E-02 -.285E-02 -.594E-02
-.227E+02 -.363E+02 0.915E+02 0.341E+02 0.362E+02 -.106E+03 -.112E+02 0.700E-01 0.145E+02 -.285E-02 -.208E-02 -.255E-02
-.789E+01 -.209E+02 -.500E+02 0.121E+02 0.300E+02 0.631E+02 -.439E+01 -.927E+01 -.130E+02 -.226E-02 -.370E-02 -.369E-02
0.129E+02 0.640E+02 0.554E+02 -.847E+01 -.775E+02 -.724E+02 -.438E+01 0.135E+02 0.170E+02 -.311E-02 -.633E-02 0.522E-02
0.251E+02 -.402E+02 0.688E+02 -.289E+02 0.515E+02 -.853E+02 0.391E+01 -.115E+02 0.166E+02 0.214E-03 0.108E-02 0.541E-03
0.344E+02 0.200E+02 -.830E+02 -.374E+02 -.306E+02 0.977E+02 0.303E+01 0.106E+02 -.147E+02 -.152E-02 0.244E-02 0.334E-02
0.429E+02 -.416E+02 0.761E+02 -.569E+02 0.517E+02 -.930E+02 0.140E+02 -.102E+02 0.169E+02 -.541E-02 0.106E-02 -.376E-02
0.603E+02 0.438E+02 -.855E+02 -.743E+02 -.545E+02 0.102E+03 0.139E+02 0.109E+02 -.164E+02 -.185E-02 0.165E-02 0.213E-02
-.955E+02 0.609E+02 0.669E+02 0.110E+03 -.723E+02 -.823E+02 -.139E+02 0.116E+02 0.153E+02 0.523E-03 -.194E-02 -.112E-02
-.327E+02 -.160E+02 -.286E+02 0.371E+02 0.267E+02 0.416E+02 -.442E+01 -.106E+02 -.131E+02 0.332E-02 -.439E-02 -.417E-02
0.618E+01 0.603E+02 0.738E+02 -.409E+01 -.728E+02 -.918E+02 -.219E+01 0.128E+02 0.178E+02 -.225E-02 -.204E-02 0.707E-03
0.295E+02 -.191E+02 0.800E+02 -.431E+02 0.269E+02 -.969E+02 0.136E+02 -.799E+01 0.170E+02 0.209E-02 -.194E-02 0.346E-02
0.503E+02 0.218E+02 -.917E+02 -.567E+02 -.322E+02 0.109E+03 0.648E+01 0.107E+02 -.168E+02 -.220E-02 0.200E-02 -.325E-02
0.602E+02 -.279E+02 0.697E+02 -.729E+02 0.362E+02 -.839E+02 0.124E+02 -.848E+01 0.145E+02 -.434E-04 -.190E-02 0.173E-02
0.432E+02 0.473E+02 -.606E+02 -.547E+02 -.594E+02 0.734E+02 0.116E+02 0.122E+02 -.128E+02 0.144E-02 0.314E-02 0.104E-02
-.285E+02 -.141E+02 -.644E+02 0.416E+02 0.222E+02 0.777E+02 -.132E+02 -.812E+01 -.134E+02 -.541E-02 -.542E-02 -.265E-02
-.415E+02 0.409E+02 0.663E+02 0.546E+02 -.473E+02 -.830E+02 -.131E+02 0.639E+01 0.169E+02 0.135E-02 -.588E-03 0.391E-03
-.205E+02 -.434E+02 -.488E+02 0.259E+02 0.554E+02 0.649E+02 -.543E+01 -.120E+02 -.161E+02 -.280E-02 0.311E-02 -.859E-02
-.646E+01 0.660E+02 0.529E+02 0.129E+02 -.787E+02 -.711E+02 -.635E+01 0.128E+02 0.184E+02 -.359E-02 0.296E-02 0.544E-03
0.297E+02 -.105E+02 0.667E+02 -.383E+02 0.182E+02 -.821E+02 0.886E+01 -.804E+01 0.153E+02 -.141E-02 0.747E-03 -.339E-02
0.849E+01 0.245E+02 -.635E+02 -.787E+01 -.347E+02 0.761E+02 -.678E+00 0.102E+02 -.127E+02 -.546E-02 0.314E-02 -.300E-02
0.720E+02 -.256E+02 0.764E+02 -.873E+02 0.325E+02 -.963E+02 0.152E+02 -.692E+01 0.199E+02 -.407E-03 0.128E-02 -.428E-03
0.565E+02 0.350E+02 -.757E+02 -.687E+02 -.420E+02 0.907E+02 0.119E+02 0.715E+01 -.152E+02 0.814E-03 0.592E-02 -.365E-02
-.797E+02 0.303E+02 0.710E+02 0.930E+02 -.369E+02 -.856E+02 -.133E+02 0.668E+01 0.146E+02 -.563E-03 0.481E-02 0.256E-02
-.524E+02 -.355E+02 -.388E+02 0.621E+02 0.442E+02 0.533E+02 -.970E+01 -.882E+01 -.144E+02 0.100E-02 0.710E-03 0.196E-02
-.199E+02 0.654E+02 0.753E+02 0.289E+02 -.809E+02 -.950E+02 -.888E+01 0.151E+02 0.199E+02 -.528E-02 0.667E-02 0.274E-02
0.409E+02 -.144E+02 0.580E+02 -.527E+02 0.201E+02 -.708E+02 0.119E+02 -.605E+01 0.128E+02 0.168E-02 0.238E-02 0.490E-02
-.318E+02 -.524E+01 -.512E+02 0.411E+02 -.682E+01 0.641E+02 -.942E+01 0.121E+02 -.131E+02 -.764E-02 -.149E-02 -.194E-02
0.551E+02 -.485E+02 0.600E+02 -.700E+02 0.578E+02 -.756E+02 0.144E+02 -.931E+01 0.159E+02 0.235E-02 0.138E-02 0.591E-02
0.614E+02 0.300E+02 -.780E+02 -.747E+02 -.375E+02 0.947E+02 0.134E+02 0.739E+01 -.167E+02 -.164E-03 0.352E-02 0.320E-02
-.453E+02 0.617E+02 0.461E+02 0.578E+02 -.744E+02 -.575E+02 -.126E+02 0.128E+02 0.115E+02 0.215E-02 0.803E-02 0.229E-02
0.119E+02 -.803E+02 -.762E+02 -.149E+02 0.950E+02 0.960E+02 0.316E+01 -.145E+02 -.200E+02 -.366E-05 -.221E-02 -.586E-02
0.211E+02 0.359E+02 0.611E+02 -.283E+02 -.482E+02 -.743E+02 0.728E+01 0.122E+02 0.132E+02 0.178E-02 0.368E-02 -.369E-02
-.360E+02 -.477E+02 0.857E+02 0.461E+02 0.578E+02 -.100E+03 -.101E+02 -.105E+02 0.140E+02 -.548E-02 0.772E-03 -.615E-03
-.106E+02 0.530E+02 -.718E+02 0.127E+02 -.663E+02 0.892E+02 -.210E+01 0.136E+02 -.174E+02 -.317E-02 -.688E-02 -.870E-03
0.340E+02 -.106E+02 0.784E+02 -.453E+02 0.113E+02 -.940E+02 0.114E+02 -.617E+00 0.157E+02 0.746E-03 -.350E-02 0.239E-02
0.415E+02 -.190E+02 -.571E+02 -.533E+02 0.243E+02 0.734E+02 0.117E+02 -.520E+01 -.164E+02 0.181E-02 -.483E-02 -.154E-02
-.539E+02 -.940E+01 -.876E+02 0.681E+02 0.875E+01 0.106E+03 -.143E+02 0.819E+00 -.183E+02 -.375E-02 0.432E-02 -.295E-02
-.315E+02 -.398E+01 0.680E+02 0.457E+02 0.135E+01 -.850E+02 -.145E+02 0.252E+01 0.169E+02 -.278E-02 0.383E-02 0.413E-02
0.820E+01 -.635E+02 -.736E+02 -.110E+02 0.765E+02 0.888E+02 0.296E+01 -.126E+02 -.155E+02 -.352E-02 -.930E-03 0.179E-02
-.119E+02 -.444E+02 0.459E+02 0.185E+02 0.561E+02 -.581E+02 -.672E+01 -.117E+02 0.123E+02 -.837E-02 0.267E-03 0.171E-02
-.176E+02 0.965E+02 -.720E+02 0.213E+02 -.111E+03 0.877E+02 -.373E+01 0.141E+02 -.158E+02 -.484E-02 -.394E-02 -.189E-02
0.352E+02 0.576E+02 0.375E+02 -.457E+02 -.646E+02 -.508E+02 0.106E+02 0.708E+01 0.134E+02 -.267E-02 -.292E-02 0.217E-02
0.308E+02 -.222E+02 -.710E+02 -.393E+02 0.349E+02 0.862E+02 0.825E+01 -.127E+02 -.155E+02 -.186E-02 -.262E-02 -.912E-03
-.518E+02 -.723E+00 -.361E+02 0.644E+02 -.773E+01 0.530E+02 -.128E+02 0.849E+01 -.169E+02 0.135E-02 -.322E-02 -.372E-02
-.404E+01 -.563E+02 0.920E+02 0.126E+02 0.608E+02 -.106E+03 -.881E+01 -.465E+01 0.139E+02 -.176E-02 -.192E-02 0.474E-03
0.173E+02 -.167E+02 -.351E+02 -.220E+02 0.264E+02 0.455E+02 0.475E+01 -.971E+01 -.104E+02 -.877E-03 -.494E-02 -.388E-02
-.242E+02 0.285E+02 0.877E+02 0.313E+02 -.380E+02 -.105E+03 -.712E+01 0.945E+01 0.177E+02 0.238E-02 -.110E-02 0.855E-03
0.635E+01 -.456E+02 0.544E+02 -.871E+01 0.594E+02 -.722E+02 0.229E+01 -.141E+02 0.177E+02 -.420E-02 0.114E-03 -.404E-02
0.329E+02 0.491E+02 -.412E+02 -.384E+02 -.615E+02 0.567E+02 0.541E+01 0.124E+02 -.155E+02 0.550E-03 0.221E-02 0.309E-03
0.643E+02 -.366E+02 0.661E+02 -.769E+02 0.469E+02 -.789E+02 0.126E+02 -.105E+02 0.128E+02 0.437E-02 0.213E-02 -.460E-02
-.356E+02 -.452E+01 -.846E+02 0.488E+02 0.869E+01 0.102E+03 -.133E+02 -.413E+01 -.171E+02 -.623E-03 -.542E-02 0.330E-02
-.230E+02 0.344E+02 0.626E+02 0.379E+02 -.399E+02 -.810E+02 -.146E+02 0.557E+01 0.186E+02 -.647E-02 -.381E-02 0.232E-02
0.498E+02 -.124E+02 -.464E+02 -.581E+02 0.233E+02 0.577E+02 0.819E+01 -.110E+02 -.113E+02 -.268E-02 -.255E-02 -.267E-02
-.283E+02 0.511E+02 0.624E+02 0.330E+02 -.623E+02 -.786E+02 -.481E+01 0.114E+02 0.160E+02 -.191E-02 -.592E-03 0.296E-02
0.124E+02 -.367E+02 0.706E+02 -.140E+02 0.493E+02 -.873E+02 0.172E+01 -.130E+02 0.166E+02 -.341E-02 -.154E-02 0.691E-02
0.170E+02 0.437E+02 -.794E+02 -.241E+02 -.549E+02 0.968E+02 0.708E+01 0.115E+02 -.172E+02 0.829E-03 0.237E-02 0.262E-03
0.401E+02 -.307E+02 0.543E+02 -.529E+02 0.399E+02 -.674E+02 0.126E+02 -.933E+01 0.134E+02 0.469E-02 -.117E-02 0.157E-02
0.418E+02 0.509E+02 -.565E+02 -.536E+02 -.622E+02 0.696E+02 0.119E+02 0.113E+02 -.129E+02 -.648E-02 0.112E-02 -.160E-02
-.525E+02 -.910E+01 -.862E+02 0.652E+02 0.150E+02 0.103E+03 -.131E+02 -.586E+01 -.166E+02 0.180E-03 -.558E-02 -.572E-02
-.467E+02 0.404E+02 0.706E+02 0.618E+02 -.443E+02 -.896E+02 -.149E+02 0.376E+01 0.191E+02 -.769E-02 -.342E-02 -.454E-03
-.339E+02 -.157E+02 -.101E+03 0.395E+02 0.272E+02 0.121E+03 -.558E+01 -.117E+02 -.194E+02 -.174E-02 0.522E-02 -.891E-02
-.698E+01 0.526E+02 0.720E+02 0.876E+01 -.641E+02 -.885E+02 -.176E+01 0.115E+02 0.166E+02 0.106E-02 0.496E-02 -.223E-02
0.714E+01 -.316E+02 0.682E+02 -.857E+01 0.435E+02 -.837E+02 0.150E+01 -.121E+02 0.155E+02 0.827E-03 0.176E-02 -.241E-02
-.159E+02 0.317E+02 -.663E+02 0.191E+02 -.426E+02 0.806E+02 -.323E+01 0.110E+02 -.141E+02 -.191E-02 0.168E-02 -.664E-02
0.430E+02 -.283E+02 0.630E+02 -.582E+02 0.355E+02 -.803E+02 0.150E+02 -.713E+01 0.175E+02 0.751E-02 0.886E-03 -.469E-02
0.417E+02 0.291E+02 -.812E+02 -.554E+02 -.356E+02 0.978E+02 0.139E+02 0.654E+01 -.167E+02 -.278E-03 0.417E-02 -.479E-02
-.484E+02 -.373E+02 -.713E+02 0.633E+02 0.474E+02 0.871E+02 -.147E+02 -.103E+02 -.158E+02 -.225E-02 -.251E-02 0.429E-03
-.934E+01 0.436E+02 0.669E+02 0.217E+02 -.534E+02 -.813E+02 -.125E+02 0.985E+01 0.143E+02 -.263E-02 0.475E-03 0.139E-02
-.352E+01 -.420E+02 -.688E+02 0.583E+01 0.538E+02 0.858E+02 -.229E+01 -.118E+02 -.169E+02 -.537E-02 -.390E-02 0.143E-02
-.195E+02 0.445E+02 0.807E+02 0.210E+02 -.593E+02 -.991E+02 -.147E+01 0.146E+02 0.184E+02 0.171E-02 0.440E-02 0.757E-02
0.136E+02 -.437E+02 0.685E+02 -.161E+02 0.543E+02 -.848E+02 0.250E+01 -.110E+02 0.162E+02 -.449E-02 0.255E-02 0.474E-02
-.404E+02 0.664E-01 -.491E+02 0.490E+02 -.126E+02 0.642E+02 -.859E+01 0.127E+02 -.148E+02 -.887E-03 -.276E-02 0.247E-02
0.391E+02 -.412E+02 0.531E+02 -.522E+02 0.465E+02 -.678E+02 0.128E+02 -.538E+01 0.149E+02 0.601E-02 0.917E-03 0.876E-02
0.334E+02 -.601E+01 -.669E+02 -.444E+02 0.424E+01 0.821E+02 0.114E+02 0.165E+01 -.152E+02 -.301E-02 0.242E-02 0.344E-02
-.461E+02 -.375E+02 -.613E+02 0.594E+02 0.508E+02 0.737E+02 -.132E+02 -.134E+02 -.123E+02 0.107E-02 0.315E-02 -.493E-03
-.865E+01 0.509E+02 0.530E+02 0.201E+02 -.626E+02 -.653E+02 -.117E+02 0.116E+02 0.121E+02 0.251E-04 0.253E-02 0.106E-02
-.126E+02 -.647E+02 -.740E+02 0.120E+02 0.778E+02 0.921E+02 0.632E+00 -.131E+02 -.183E+02 0.342E-02 -.418E-02 -.382E-02
-.562E+02 0.316E+02 0.406E+02 0.634E+02 -.417E+02 -.541E+02 -.718E+01 0.103E+02 0.134E+02 0.424E-02 0.148E-02 -.427E-04
-.249E+02 -.591E+02 0.873E+02 0.293E+02 0.731E+02 -.103E+03 -.450E+01 -.137E+02 0.164E+02 -.821E-03 -.983E-02 -.225E-02
0.127E+01 0.573E+02 -.729E+02 -.711E+01 -.693E+02 0.898E+02 0.586E+01 0.120E+02 -.170E+02 0.455E-02 -.267E-02 -.165E-02
0.369E+02 -.354E+02 0.605E+02 -.498E+02 0.430E+02 -.726E+02 0.127E+02 -.769E+01 0.123E+02 0.277E-02 -.437E-02 0.333E-02
0.317E+02 0.312E+02 -.564E+02 -.442E+02 -.387E+02 0.719E+02 0.126E+02 0.746E+01 -.155E+02 0.390E-02 -.237E-03 -.258E-02
-.919E+02 -.391E+02 -.695E+02 0.107E+03 0.458E+02 0.837E+02 -.149E+02 -.673E+01 -.143E+02 0.252E-02 0.127E-02 -.278E-02
-.511E+02 -.130E+02 0.646E+02 0.635E+02 0.135E+02 -.800E+02 -.124E+02 -.539E+00 0.156E+02 0.445E-02 0.302E-02 -.140E-03
-.497E+01 -.577E+02 -.763E+02 0.360E+01 0.696E+02 0.906E+02 0.147E+01 -.119E+02 -.145E+02 0.447E-02 0.112E-02 0.160E-02
-.335E+02 -.281E+02 0.381E+02 0.398E+02 0.385E+02 -.484E+02 -.643E+01 -.101E+02 0.103E+02 0.142E-02 -.291E-02 -.660E-03
-.187E+02 0.984E+02 -.747E+02 0.209E+02 -.113E+03 0.921E+02 -.215E+01 0.144E+02 -.173E+02 0.109E-02 -.711E-02 -.499E-02
0.302E+02 0.250E+02 0.511E+02 -.418E+02 -.238E+02 -.643E+02 0.120E+02 -.124E+01 0.130E+02 0.689E-03 -.557E-02 0.332E-02
0.214E+02 -.144E+02 -.770E+02 -.308E+02 0.269E+02 0.930E+02 0.919E+01 -.126E+02 -.162E+02 0.963E-02 -.585E-02 -.143E-03
-.587E+02 -.998E+01 -.510E+02 0.711E+02 0.516E+01 0.690E+02 -.126E+02 0.480E+01 -.178E+02 0.481E-02 -.620E-02 -.481E-02
-.266E+02 -.438E+02 0.101E+03 0.369E+02 0.466E+02 -.117E+03 -.105E+02 -.285E+01 0.156E+02 0.260E-02 -.273E-02 0.357E-02
-.143E+02 -.318E+02 -.560E+02 0.163E+02 0.422E+02 0.710E+02 -.197E+01 -.108E+02 -.148E+02 0.442E-02 -.253E-02 -.346E-02
-.302E+02 0.498E+02 0.740E+02 0.334E+02 -.616E+02 -.889E+02 -.319E+01 0.117E+02 0.149E+02 0.303E-02 -.462E-02 0.213E-02
0.131E+02 -.393E+02 0.699E+02 -.178E+02 0.504E+02 -.859E+02 0.467E+01 -.113E+02 0.161E+02 0.276E-02 0.157E-02 -.363E-03
-.202E+01 0.427E+02 -.588E+02 -.237E+01 -.546E+02 0.748E+02 0.455E+01 0.120E+02 -.159E+02 0.631E-02 -.439E-03 -.189E-02
0.336E+02 -.262E+02 0.696E+02 -.453E+02 0.337E+02 -.824E+02 0.121E+02 -.753E+01 0.125E+02 0.122E-02 -.156E-02 -.208E-02
0.366E+02 0.336E+02 -.462E+02 -.495E+02 -.424E+02 0.597E+02 0.127E+02 0.899E+01 -.135E+02 0.523E-02 0.219E-02 -.597E-03
-.634E+02 -.757E+00 -.786E+02 0.774E+02 0.501E+01 0.952E+02 -.140E+02 -.423E+01 -.166E+02 0.783E-02 -.527E-02 -.247E-02
-.599E+02 0.324E+02 0.750E+02 0.753E+02 -.386E+02 -.928E+02 -.152E+02 0.621E+01 0.177E+02 0.319E-02 -.502E-02 0.269E-02
0.302E+02 -.174E+02 -.610E+02 -.397E+02 0.295E+02 0.742E+02 0.952E+01 -.122E+02 -.131E+02 0.393E-02 -.261E-02 -.314E-02
-.234E+02 0.468E+02 0.553E+02 0.278E+02 -.580E+02 -.705E+02 -.458E+01 0.113E+02 0.151E+02 0.318E-02 -.474E-03 0.218E-02
0.348E+01 -.397E+02 0.761E+02 -.664E+01 0.529E+02 -.949E+02 0.337E+01 -.136E+02 0.187E+02 0.546E-02 -.121E-02 0.538E-02
0.373E+02 0.206E+02 -.101E+03 -.453E+02 -.302E+02 0.118E+03 0.796E+01 0.981E+01 -.170E+02 0.500E-02 0.769E-02 0.193E-02
0.299E+02 -.399E+02 0.515E+02 -.416E+02 0.506E+02 -.651E+02 0.120E+02 -.105E+02 0.136E+02 0.605E-02 0.186E-02 0.577E-02
0.284E+02 0.459E+02 -.737E+02 -.404E+02 -.580E+02 0.868E+02 0.124E+02 0.122E+02 -.128E+02 0.108E-02 0.426E-02 -.142E-02
-.523E+02 -.248E+02 -.712E+02 0.651E+02 0.329E+02 0.859E+02 -.128E+02 -.814E+01 -.149E+02 0.171E-03 -.411E-02 -.186E-02
-.472E+02 0.354E+02 0.537E+02 0.603E+02 -.415E+02 -.676E+02 -.131E+02 0.608E+01 0.141E+02 -.132E-02 -.113E-02 0.204E-02
-.503E+02 -.366E+02 -.395E+02 0.566E+02 0.489E+02 0.537E+02 -.625E+01 -.121E+02 -.146E+02 0.482E-02 0.344E-02 -.711E-02
-.262E+02 0.390E+02 0.716E+02 0.294E+02 -.500E+02 -.876E+02 -.328E+01 0.113E+02 0.160E+02 0.296E-02 0.216E-02 -.255E-03
0.149E+02 -.151E+02 0.767E+02 -.244E+02 0.232E+02 -.940E+02 0.942E+01 -.845E+01 0.171E+02 0.441E-02 0.162E-02 -.136E-02
0.312E+02 0.560E+01 -.703E+02 -.437E+02 -.116E+02 0.865E+02 0.124E+02 0.605E+01 -.164E+02 0.329E-02 0.626E-02 -.449E-02
0.354E+02 -.326E+02 0.493E+02 -.467E+02 0.410E+02 -.621E+02 0.112E+02 -.844E+01 0.130E+02 0.541E-02 0.734E-03 -.575E-02
0.214E+02 0.375E+02 -.544E+02 -.331E+02 -.470E+02 0.667E+02 0.119E+02 0.941E+01 -.123E+02 0.209E-02 0.371E-02 -.105E-01
-.620E+02 -.242E+02 -.722E+02 0.758E+02 0.304E+02 0.889E+02 -.138E+02 -.641E+01 -.167E+02 0.621E-02 -.979E-03 -.985E-03
-.437E+02 0.277E+02 0.750E+02 0.561E+02 -.345E+02 -.905E+02 -.127E+02 0.672E+01 0.153E+02 0.363E-02 0.147E-02 -.530E-03
-.148E+02 -.500E+02 -.846E+02 0.161E+02 0.631E+02 0.102E+03 -.129E+01 -.131E+02 -.176E+02 0.269E-02 -.323E-02 0.385E-02
-.268E+02 0.587E+02 0.665E+02 0.345E+02 -.729E+02 -.855E+02 -.774E+01 0.146E+02 0.190E+02 0.576E-02 -.390E-02 0.824E-02
-.673E+00 -.592E+02 0.700E+02 -.787E+00 0.716E+02 -.891E+02 0.154E+01 -.128E+02 0.190E+02 0.332E-02 0.362E-02 0.654E-02
-.146E+02 0.352E+01 -.539E+02 0.179E+02 -.152E+02 0.691E+02 -.332E+01 0.117E+02 -.151E+02 0.145E-02 -.101E-02 0.316E-02
0.467E+02 -.900E+02 0.572E+02 -.588E+02 0.105E+03 -.716E+02 0.118E+02 -.151E+02 0.147E+02 0.752E-02 0.947E-03 0.880E-02
0.349E+02 0.111E+02 -.654E+02 -.470E+02 -.162E+02 0.787E+02 0.125E+02 0.508E+01 -.132E+02 0.395E-02 0.204E-02 0.593E-02
-.834E+02 0.573E+02 0.499E+02 0.963E+02 -.687E+02 -.616E+02 -.131E+02 0.115E+02 0.115E+02 0.802E-02 0.831E-02 0.376E-02
0.568E+01 -.135E+02 0.206E+02 -.766E+01 0.163E+02 -.202E+02 0.186E+01 -.310E+01 -.524E+00 -.129E-02 0.414E-02 0.721E-03
0.598E+00 -.173E+02 0.146E+02 0.242E+01 0.194E+02 -.140E+02 -.342E+01 -.213E+01 -.722E+00 0.914E-03 0.261E-02 -.445E-03
0.143E+02 0.111E+02 -.201E+02 -.162E+02 -.143E+02 0.195E+02 0.181E+01 0.350E+01 0.707E+00 -.331E-02 -.372E-02 0.105E-02
0.128E+01 0.937E+01 -.193E+02 -.252E+01 -.130E+02 0.189E+02 0.124E+01 0.439E+01 0.704E-01 -.426E-02 -.540E-03 0.124E-02
0.774E+01 0.111E+02 -.246E+02 -.835E+01 -.149E+02 0.248E+02 0.655E+00 0.396E+01 -.425E+00 -.573E-02 0.149E-02 -.214E-02
-.743E+00 -.103E+02 0.207E+02 0.397E+01 0.123E+02 -.199E+02 -.387E+01 -.212E+01 -.558E+00 0.539E-03 0.212E-02 0.116E-02
-.894E+00 -.653E+01 -.170E+02 0.210E+01 0.102E+02 0.170E+02 -.129E+01 -.404E+01 0.440E-01 0.501E-03 -.146E-02 0.601E-04
-.639E+01 -.951E+01 0.190E+02 0.942E+01 0.120E+02 -.180E+02 -.320E+01 -.284E+01 -.109E+01 0.433E-02 -.212E-03 0.114E-02
-.258E+01 0.105E+02 -.215E+02 0.862E+00 -.136E+02 0.213E+02 0.826E+00 0.399E+01 -.986E+00 0.153E-02 -.453E-02 0.301E-02
0.441E+01 0.344E+02 -.314E+01 -.476E+01 -.389E+02 0.483E+01 0.147E-01 0.479E+01 -.198E+01 -.342E-05 0.296E-03 0.478E-03
0.429E+02 -.599E+01 -.487E+01 -.472E+02 0.623E+01 0.625E+01 0.480E+01 0.304E-01 -.175E+01 0.798E-03 0.214E-03 -.368E-03
0.696E+01 -.409E+02 0.426E+01 -.726E+01 0.457E+02 -.569E+01 0.123E+00 -.493E+01 0.171E+01 -.712E-03 -.599E-03 0.378E-03
0.113E+02 -.355E+02 0.859E+01 -.120E+02 0.392E+02 -.101E+02 0.751E+00 -.437E+01 0.208E+01 -.717E-03 0.954E-04 0.313E-03
0.202E+02 -.333E+02 0.131E+02 -.215E+02 0.373E+02 -.153E+02 0.119E+01 -.430E+01 0.257E+01 -.563E-03 -.372E-03 -.933E-04
0.406E+02 -.684E+01 -.434E+01 -.446E+02 0.714E+01 0.587E+01 0.460E+01 -.181E-01 -.197E+01 -.479E-03 0.180E-03 0.212E-03
-.107E+02 0.380E+02 0.116E+02 0.115E+02 -.424E+02 -.135E+02 -.741E+00 0.460E+01 0.222E+01 0.184E-04 -.177E-02 -.865E-03
0.423E+02 -.114E+01 -.131E+01 -.471E+02 0.916E+00 0.255E+01 0.494E+01 0.439E+00 -.152E+01 0.117E-02 -.275E-03 0.348E-03
0.140E+02 -.315E+02 0.101E+02 -.147E+02 0.349E+02 -.116E+02 0.743E+00 -.416E+01 0.225E+01 0.372E-03 -.616E-03 0.784E-03
-.150E+02 0.755E+00 0.350E+02 0.179E+02 -.118E+01 -.391E+02 -.324E+01 0.677E+00 0.412E+01 -.183E-03 0.877E-03 -.866E-04
0.443E+01 0.125E+02 0.333E+02 -.477E+01 -.155E+02 -.376E+02 0.489E+00 0.324E+01 0.421E+01 -.185E-04 0.839E-03 0.698E-03
-.124E+02 0.918E-01 -.361E+02 0.154E+02 0.162E+00 0.404E+02 -.325E+01 -.406E+00 -.421E+01 -.707E-03 -.809E-03 0.331E-03
-.174E+02 -.105E+02 -.336E+02 0.207E+02 0.118E+02 0.377E+02 -.338E+01 -.149E+01 -.391E+01 -.868E-03 0.152E-03 0.692E-03
-.169E+02 -.137E+02 -.323E+02 0.204E+02 0.157E+02 0.361E+02 -.354E+01 -.203E+01 -.361E+01 -.119E-02 0.208E-03 -.108E-02
0.619E+01 0.147E+02 0.355E+02 -.686E+01 -.178E+02 -.398E+02 0.812E+00 0.326E+01 0.418E+01 -.222E-03 0.477E-03 0.410E-03
0.168E+02 0.776E+01 -.324E+02 -.201E+02 -.907E+01 0.364E+02 0.347E+01 0.143E+01 -.391E+01 -.157E-02 -.949E-03 0.164E-02
-.173E+01 0.134E+02 0.388E+02 0.196E+01 -.162E+02 -.431E+02 -.142E+00 0.296E+01 0.439E+01 0.993E-03 0.334E-03 0.116E-02
-.189E+02 -.102E+02 -.351E+02 0.232E+02 0.122E+02 0.402E+02 -.379E+01 -.178E+01 -.420E+01 -.706E-03 -.903E-03 -.114E-02
-----------------------------------------------------------------------------------------------
-.258E+01 0.124E+02 -.863E+01 0.206E-12 -.185E-11 -.959E-12 0.255E+01 -.123E+02 0.862E+01 0.475E-01 -.448E-01 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.45010 1.31613 0.16505 -0.225953 -0.198356 -0.120712
4.07245 1.02473 5.51513 0.068502 -0.184132 -0.031955
1.10791 3.91532 1.86711 0.070705 0.007343 -0.225651
3.58425 3.45912 3.63091 0.061432 -0.045148 -0.012411
1.69199 1.32881 7.48039 -0.145060 -0.013257 0.215430
3.91730 0.78237 13.08842 0.198140 -0.103661 0.006097
0.97659 3.91394 9.21528 -0.200932 -0.217066 0.500040
3.40626 3.41674 11.07867 0.044709 0.039349 -0.008293
1.62662 6.37705 -0.04882 0.003507 0.166574 -0.277950
4.07983 5.98548 5.33348 0.062080 -0.046699 -0.012235
0.97475 8.77737 1.81965 -0.232360 -0.119809 0.359733
3.46657 8.37784 3.49689 0.023920 -0.098714 0.005607
1.43540 6.37751 7.31773 -0.013033 0.249542 -0.022216
4.04459 5.94438 12.75009 -0.309693 -0.323227 0.290648
0.88963 8.75414 9.15291 -0.205532 -0.014831 -0.047404
3.39481 8.32386 10.91906 0.281180 -0.401907 -0.398683
1.40784 11.26556 0.02991 -0.377701 0.267168 -0.158807
4.05656 10.81804 5.37558 0.120939 0.126930 -0.129875
0.79690 13.64732 1.97811 0.355832 -0.028545 0.187677
3.42108 13.25972 3.62433 0.112690 -0.054794 0.246528
1.45399 11.24061 7.38242 -0.249287 0.423405 -0.077263
3.99301 10.75743 12.73833 0.116573 0.101128 0.192995
1.09875 13.66598 9.32782 0.376072 0.176309 -0.042876
3.61140 13.15871 11.02424 0.130522 0.231517 0.234596
6.43667 1.38179 0.16953 0.153605 0.086337 0.044820
8.88883 1.04559 5.56414 0.059420 -0.041737 -0.372587
6.02923 3.99725 1.78805 -0.057437 0.276119 0.010569
8.42586 3.51313 3.69470 0.083922 -0.256696 0.067862
6.48242 1.47987 7.38638 0.155562 -0.157821 0.229383
8.79361 0.80890 13.01500 0.247840 0.014313 -0.055414
5.88578 3.98162 9.19296 0.002141 0.129017 0.115468
8.26458 3.49595 11.09697 0.270205 0.294486 -0.008249
6.43685 6.45425 14.53222 0.201830 0.177452 0.088307
8.94113 5.93838 5.51200 -0.048207 -0.380435 -0.030920
5.82246 8.84818 1.64321 0.078795 0.082596 0.018348
8.35784 8.35597 3.69473 0.296775 0.135570 -0.331345
6.41435 6.38083 7.22255 0.049739 0.262982 -0.038634
8.99089 5.92678 12.87611 -0.072892 -0.181397 0.110512
5.89789 8.78085 9.12937 -0.126262 0.154116 -0.219855
8.30501 8.33172 11.02477 0.215430 -0.306652 -0.342314
6.37831 11.31222 -0.06519 0.088792 0.244890 0.158183
8.83068 10.81856 5.51846 0.325768 0.179774 0.131027
5.79888 13.70445 1.87430 0.126218 -0.097205 0.268236
8.22607 13.29590 3.73769 -0.221626 -0.160623 -0.052486
6.42921 11.24309 7.32746 0.100862 0.361556 0.092377
8.77420 10.78089 12.82609 0.294240 -0.135144 0.053341
5.94279 13.72767 9.16808 0.455942 -0.063569 0.084419
8.44707 13.20369 11.00845 -0.292416 -0.103885 -0.353773
11.26691 1.37844 0.11583 0.120685 -0.233090 -0.119896
13.77327 0.85927 5.55600 -0.133523 0.168068 -0.034015
10.95869 3.87184 1.89182 -0.269047 0.035549 -0.424660
13.37930 3.41422 3.75165 0.160392 -0.257204 0.110581
11.38590 1.55930 7.38570 -0.205658 -0.366761 0.150220
13.68770 0.86996 13.02498 0.195461 0.103603 -0.217484
10.76822 4.03563 9.26096 -0.074300 0.033476 -0.037999
13.17679 3.61206 11.11357 0.258767 -0.068615 -0.205345
11.40771 6.37650 0.05636 -0.066114 0.261567 -0.347543
13.72802 5.86995 5.58815 -0.236670 -0.229368 -0.085647
10.82484 8.83605 1.87039 -0.202429 0.038254 -0.004933
13.24950 8.31563 3.71891 -0.021283 -0.001035 -0.049313
11.26707 6.44242 7.35953 0.146531 0.201524 0.128866
13.86078 5.99222 12.92124 -0.225521 -0.351585 0.163362
10.75234 8.84600 9.18395 -0.121720 0.260189 -0.140397
13.18847 8.36726 11.02104 -0.210901 -0.230264 -0.027479
11.17718 11.30472 -0.00738 -0.185446 -0.230303 0.484619
13.70581 10.76072 5.56533 0.067979 -0.042340 -0.154627
10.56599 13.68032 1.86053 0.029866 0.145159 0.136124
13.00572 13.20375 3.74897 -0.001616 -0.204299 0.123197
11.28322 11.26962 7.36211 -0.012607 0.195846 0.080848
13.77354 10.83342 12.76844 0.353362 -0.218584 -0.004678
10.86099 13.73089 9.13558 0.121320 0.399048 0.161999
13.35360 13.25888 10.99732 -0.061927 -0.503393 0.030717
1.09521 0.43592 1.48441 -0.029667 0.162302 -0.209792
3.81273 1.95841 4.21042 0.065325 0.027449 0.083754
1.32736 2.86239 0.63576 0.018983 0.092068 0.025623
3.81850 4.43926 4.90224 -0.008870 0.077822 0.001038
4.50308 3.75013 2.30910 -0.013907 -0.012026 0.168341
2.04670 3.58652 3.14630 0.039739 0.004536 -0.087798
3.21217 1.37857 6.86345 0.264095 0.139789 -0.236791
1.67682 0.36911 8.82602 0.111814 0.246976 -0.239153
1.26192 2.80328 8.04619 -0.061211 -0.015094 -0.041135
3.80252 4.38521 12.33278 0.024773 0.064781 0.047586
4.41102 3.57104 9.77884 0.196143 0.064606 -0.023484
1.91985 3.79184 10.54267 -0.301946 0.132655 -0.447101
2.95243 0.88980 -0.30674 0.167634 -0.072455 -0.199747
0.49337 1.09645 13.56373 0.102692 0.008199 0.147918
1.47000 5.36892 1.21727 -0.137762 -0.203501 0.117778
3.90027 6.87378 3.96079 0.011826 0.017906 -0.034660
1.20244 7.85294 0.50340 0.042844 -0.206192 0.058687
3.68677 9.31885 4.82240 0.087024 0.075007 -0.012096
4.25331 8.87002 2.15019 -0.008797 -0.012474 -0.009084
1.90941 8.32242 3.07324 -0.159607 0.168305 0.029288
0.54577 5.84874 6.06633 0.233465 0.145888 -0.059923
1.30413 5.36428 8.58661 -0.009273 -0.000187 -0.162811
3.77512 6.81856 11.41638 -0.106390 0.225151 -0.113810
0.81741 7.80226 7.84606 0.096108 -0.150299 0.089586
3.53407 9.26814 12.23339 0.090864 0.345245 0.265000
4.35437 8.75711 9.65502 -0.235120 -0.145479 0.288912
1.87710 8.25585 10.34685 0.047293 0.132776 0.022567
3.14702 6.36528 14.06579 -0.063566 -0.093491 -0.069794
0.68347 6.03286 13.39770 0.018895 0.027714 0.150861
1.32344 10.28391 1.32972 0.014985 -0.047468 -0.051065
3.89930 11.75415 4.02867 0.069829 0.042754 0.219380
0.84300 12.70426 0.65304 0.168394 -0.425660 -0.100274
3.73964 14.24483 4.92036 -0.063554 -0.007853 -0.107065
4.22513 13.64037 2.27319 -0.058125 -0.000859 -0.019083
1.83827 13.27206 3.21206 -0.264760 0.078754 -0.257025
0.52075 10.83440 6.09741 -0.039741 0.078459 0.053308
1.40340 10.19697 8.62004 -0.026514 -0.140032 0.140521
4.02246 11.62988 11.33792 0.088738 -0.367023 0.164343
0.97664 12.66773 8.06036 0.071952 -0.295697 0.036896
3.98522 13.99020 12.41289 -0.141713 0.032214 -0.168405
4.42676 13.66566 9.71460 -0.565572 -0.082894 0.292912
2.02606 13.22459 10.61160 0.043771 -0.064664 -0.031385
0.54669 10.71202 13.45551 -0.145122 0.110117 0.120485
6.04947 0.52834 1.49139 0.127145 0.269714 -0.238233
8.48220 1.99687 4.29501 0.092474 -0.080672 -0.021754
6.47134 2.94378 0.64103 -0.012550 -0.419395 -0.337217
8.72581 4.40778 5.00832 -0.032536 0.326513 0.080743
9.41921 3.71242 2.41597 0.094230 0.119106 0.072796
6.94711 3.88467 3.12794 -0.082507 0.016563 -0.145379
8.01717 1.24915 6.91752 -0.060161 0.168380 0.048076
5.61469 1.18253 6.03563 -0.285939 -0.105769 -0.071227
6.14863 0.51529 8.65753 0.189015 0.333858 -0.321587
6.33579 2.97982 7.98427 -0.162994 0.006497 0.074767
8.72587 4.39376 12.39100 -0.063289 -0.042897 -0.196504
9.30048 3.59639 9.81782 0.131226 0.006469 0.111873
6.85071 4.05591 10.50330 -0.249976 -0.002931 -0.384439
7.90240 0.88936 -0.33959 -0.150101 0.032770 0.035324
5.40965 1.20191 13.63086 -0.237678 -0.106356 -0.019578
6.12443 5.46558 1.07387 0.001331 -0.065430 0.059865
8.82724 6.88074 4.20798 0.002113 -0.071827 0.158312
6.06188 7.98108 0.26968 -0.078148 -0.385072 -0.073826
8.46134 9.32163 5.01314 -0.006273 0.042363 -0.033377
9.30156 8.85647 2.45254 -0.026786 -0.088655 0.059444
7.98820 6.26273 6.80239 -0.104165 0.029041 0.077776
5.64364 6.06193 5.81633 0.312878 0.133505 0.207610
5.93237 5.44537 8.46610 -0.113632 -0.102831 -0.041838
8.76527 6.85845 11.55877 -0.059871 0.182115 -0.117856
6.09885 7.89820 7.77189 0.094156 -0.417832 -0.132584
8.35816 9.27947 12.34088 0.026478 0.282092 0.196369
9.24160 8.81341 9.77265 -0.271990 -0.119424 0.239833
6.80233 8.28710 10.38176 0.193190 0.005849 0.217897
8.01487 6.34024 14.12087 -0.350137 0.045182 0.080928
5.59529 6.10269 13.18942 0.160618 -0.068786 0.195726
6.24377 10.37709 1.25666 0.019521 -0.180704 0.067424
8.57707 11.78676 4.23451 0.025636 0.007868 0.098062
6.03163 12.81527 0.51793 0.060625 -0.226544 -0.052386
8.62514 14.26250 4.98553 -0.054243 0.122398 0.114361
9.04227 13.66357 2.38870 -0.198827 0.039204 0.179853
6.65455 13.33574 3.23171 0.160734 0.017518 -0.105809
7.96485 11.26962 6.82198 0.158766 -0.201371 0.013105
5.58210 10.78711 6.00673 -0.141694 -0.010669 -0.136194
6.22339 10.30148 8.63550 0.015274 -0.048132 0.098907
8.65391 11.65776 11.45329 0.076696 -0.124991 0.033852
6.09889 12.76419 7.86597 0.004009 -0.395678 -0.089939
8.82009 14.02677 12.35758 -0.029793 0.188069 0.278941
9.35826 13.60063 9.71991 -0.310194 -0.052568 0.254663
6.90554 13.42894 10.46069 0.312184 -0.107973 0.034482
7.87127 11.36132 14.04466 0.090129 -0.073264 0.044533
5.49157 10.74793 13.41892 -0.280340 -0.086143 -0.213898
10.90567 0.48243 1.42157 0.021372 -0.029430 -0.129859
13.75750 1.91401 4.28954 -0.024340 0.218651 -0.040785
11.22008 2.91844 0.58947 -0.104126 0.332105 0.194814
13.40803 4.36104 5.07208 0.022157 0.088604 -0.118275
14.33033 3.86475 2.48338 -0.210374 -0.017429 0.201376
11.86332 3.46555 3.16590 0.128569 -0.041274 -0.044867
12.90890 1.39176 6.84768 0.117867 0.034363 -0.120073
10.42057 1.30957 6.07616 -0.014005 -0.029282 0.076178
11.09154 0.53305 8.63627 0.106431 0.079837 -0.181299
11.22867 3.02418 8.06361 -0.084992 0.254605 0.062287
13.57305 4.45851 12.44132 0.103563 0.224333 0.120565
14.17705 3.78994 9.81431 0.446451 -0.039817 -0.114937
11.73158 4.12607 10.56855 -0.218918 -0.095513 -0.218117
12.78163 0.99588 -0.35760 -0.241813 -0.017782 0.181913
10.31570 1.17074 13.52416 -0.142689 -0.077829 -0.027297
11.23595 5.38212 1.32968 -0.040679 -0.335610 0.248031
13.56156 6.83057 4.28349 -0.021301 -0.168730 0.042824
11.00076 7.86062 0.58044 -0.004093 -0.182042 0.022012
13.37699 9.26635 5.02803 0.166322 0.154962 0.095993
14.19376 8.72679 2.45355 0.343013 -0.033021 -0.289601
11.74669 8.36627 3.12170 -0.125593 0.115074 -0.002559
12.82850 6.26697 6.90538 0.046360 0.012002 -0.057429
10.46164 6.05062 6.02248 0.172904 0.050938 -0.023742
10.79086 5.53155 8.61540 0.011310 -0.181825 0.025913
13.62715 6.91350 11.60304 -0.120409 0.044012 -0.082997
10.93166 7.97657 7.82104 0.219948 -0.395529 -0.107435
13.27776 9.35495 12.30035 -0.029434 0.234035 0.277854
14.11868 8.82614 9.78063 0.296442 0.199098 -0.036759
11.67684 8.31845 10.40661 0.403362 0.025695 0.287625
12.94556 6.38590 14.22496 0.089910 -0.089897 -0.172813
10.49718 6.00321 13.47864 0.060003 0.013517 0.079361
11.16226 10.32581 1.32139 0.123700 0.269899 -0.399212
13.43618 11.71824 4.27464 -0.104803 0.297871 0.039884
10.62474 12.75600 0.54035 -0.002569 -0.262098 -0.209888
13.06334 14.20636 5.02253 -0.057440 0.034951 -0.148003
14.01998 13.62433 2.55389 -0.172504 -0.003441 0.173397
11.50972 13.20329 3.10106 0.190772 -0.093828 -0.037350
12.82148 11.16035 6.86338 0.020803 -0.125655 0.031572
10.37533 10.87907 6.06997 -0.305643 -0.075722 -0.216598
11.05762 10.37776 8.70719 0.012031 -0.066142 0.033578
13.76716 11.71053 11.36474 -0.077017 0.403910 -0.023832
11.03078 12.81720 7.81659 0.078265 -0.386554 -0.115907
13.57456 14.07747 12.39333 -0.035919 0.024504 0.078419
14.30574 13.84779 9.83336 -0.252209 0.251942 0.268187
11.83042 13.36603 10.40981 0.322000 -0.053453 0.065213
10.27883 10.75385 13.46781 -0.171165 -0.009549 -0.202650
0.75311 0.47967 6.13654 -0.114698 -0.293957 -0.058320
3.13940 1.71399 11.72302 -0.409533 0.024957 -0.150384
3.14565 6.72305 6.72961 -0.163515 0.253718 0.088054
3.08920 11.61995 6.70285 -0.009161 0.769937 -0.316319
3.00737 11.66371 14.00782 0.046699 0.210838 -0.296612
7.96454 1.79891 11.70685 -0.641948 -0.102037 0.167497
6.71583 8.01994 2.99770 -0.080743 -0.411511 -0.006968
12.95189 1.86942 11.64852 -0.166710 -0.364411 -0.139474
12.81464 11.69061 14.05628 -0.893499 0.821359 -1.216279
0.74373 14.17944 6.57512 -0.334566 0.279513 -0.284203
2.09015 1.71698 12.12435 0.406016 0.267883 -0.366744
3.10991 7.77037 6.35216 -0.169622 -0.144530 0.274369
2.89075 12.61924 6.20327 0.029709 -0.681456 0.528129
2.72198 12.57695 13.43438 -0.080295 -0.264491 0.386964
6.93410 1.81647 12.16796 0.520459 0.274302 -0.448148
6.89341 7.03492 2.50155 0.047329 0.225155 0.373003
11.89200 1.77614 11.98915 0.205938 0.218986 -0.273642
12.61345 12.66676 13.49519 0.066052 -0.817209 0.742808
1.43800 0.36091 5.27583 -0.323357 0.247033 0.027157
3.05777 1.03103 10.85887 0.147811 0.274724 -0.049119
3.82660 6.79095 7.59494 -0.211778 -0.152947 0.018035
3.78563 11.90479 7.50539 -0.131395 -0.149429 0.139013
3.72841 12.05358 0.01011 -0.097641 -0.026786 0.182841
7.81664 1.12401 10.85069 0.142530 0.153321 -0.174511
6.00300 7.75723 3.79130 0.195225 0.117041 0.115003
12.99046 1.24157 10.73774 0.084215 0.171622 0.080421
13.49925 11.99401 0.09045 0.493283 0.239030 0.870713
-----------------------------------------------------------------------------------
total drift: 0.018550 0.122121 -0.008072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1771.9435878088 eV
energy without entropy= -1772.1254706067 energy(sigma->0) = -1772.00421541
d Force = 0.2143138E-02[ 0.385E-04, 0.425E-02] d Energy = 0.2199244E-02-0.561E-04
d Force =-0.9666238E+01[-0.967E+01,-0.966E+01] d Ewald =-0.9666241E+01 0.385E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1563709E-01 (-0.2289713E+02)
number of electron 1152.0000087 magnetization
augmentation part 79.2778215 magnetization
free energy = -0.177192794864E+04 energy without entropy= -0.177211279989E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4396437E+00 (-0.5279912E+00)
number of electron 1152.0000088 magnetization
augmentation part 79.2587409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9107
0.9107
free energy = -0.177236759239E+04 energy without entropy= -0.177254425939E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4958183E-01 (-0.1866567E-01)
number of electron 1152.0000089 magnetization
augmentation part 79.2405370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
1.0168 1.2911
free energy = -0.177231801056E+04 energy without entropy= -0.177249207820E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1564487E-01 (-0.1567721E-01)
number of electron 1152.0000088 magnetization
augmentation part 79.2404191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1612
2.0461 0.9729 0.4646
free energy = -0.177230236568E+04 energy without entropy= -0.177246997991E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.8278596E-02 (-0.1273895E-01)
number of electron 1152.0000088 magnetization
augmentation part 79.2415211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0917
2.1165 0.9160 0.9160 0.4182
free energy = -0.177229408709E+04 energy without entropy= -0.177245884211E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4144997E-03 (-0.1487548E-02)
number of electron 1152.0000088 magnetization
augmentation part 79.2398041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.2013 1.0346 1.0346 0.4330 0.5424
free energy = -0.177229367259E+04 energy without entropy= -0.177245657380E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.5756046E-03 (-0.4048635E-03)
number of electron 1152.0000088 magnetization
augmentation part 79.2386039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
2.3420 1.1912 1.1912 0.4378 0.6742 0.6742
free energy = -0.177229309698E+04 energy without entropy= -0.177245490989E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3782279E-03 (-0.4223849E-04)
number of electron 1152.0000088 magnetization
augmentation part 79.2389218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.5160 1.6595 1.1483 0.9369 0.9369 0.4390 0.5779
free energy = -0.177229271876E+04 energy without entropy= -0.177245348784E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3493639E-03 (-0.3527639E-04)
number of electron 1152.0000088 magnetization
augmentation part 79.2390888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
2.6916 1.9518 1.0010 1.0010 0.9851 0.9136 0.4388 0.6060
free energy = -0.177229236939E+04 energy without entropy= -0.177245174347E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1012421E-03 (-0.4557058E-04)
number of electron 1152.0000088 magnetization
augmentation part 79.2398423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.7864 1.9638 1.1261 1.1261 0.9148 0.9148 0.4391 0.5765 0.6848
free energy = -0.177229226815E+04 energy without entropy= -0.177245046612E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1881152E-04 (-0.2425790E-04)
number of electron 1152.0000088 magnetization
augmentation part 79.2399319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
2.8151 2.0387 1.1266 1.1266 0.8768 0.8768 0.6280 0.4552 0.4552 0.4060
free energy = -0.177229224934E+04 energy without entropy= -0.177245010356E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.1063549E-04 (-0.2863934E-05)
number of electron 1152.0000088 magnetization
augmentation part 79.2398900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0923
2.8740 2.0495 1.1426 1.1426 0.7053 0.7053 0.8750 0.8750 0.6444 0.4391
0.5629
free energy = -0.177229223870E+04 energy without entropy= -0.177244992806E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 13) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1524536E-04 (-0.5043606E-06)
number of electron 1152.0000088 magnetization
augmentation part 79.2398384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
3.9155 2.5065 1.8506 1.0496 1.0496 1.1200 0.9704 0.9704 0.7554 0.4390
0.6005 0.5477
free energy = -0.177229222346E+04 energy without entropy= -0.177244970783E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 14) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2073318E-04 (-0.5517041E-05)
number of electron 1152.0000088 magnetization
augmentation part 79.2395547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
4.2648 2.5385 1.7691 1.1843 0.9327 0.9327 1.0015 1.0015 0.7056 0.7056
0.4390 0.5747 0.5747
free energy = -0.177229220272E+04 energy without entropy= -0.177244901916E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 15) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.7461349E-06 (-0.3523735E-05)
number of electron 1152.0000088 magnetization
augmentation part 79.2395547 magnetization
free energy = -0.177229220347E+04 energy without entropy= -0.177244892524E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.8084 2 -87.8766 3 -87.7122 4 -87.6873 5 -87.3151
6 -87.4991 7 -87.5631 8 -87.2597 9 -87.6733 10 -87.2367
11 -87.6533 12 -87.7337 13 -86.9928 14 -87.6491 15 -87.4637
16 -87.6363 17 -87.2494 18 -87.3344 19 -87.7384 20 -87.8375
21 -87.2594 22 -87.2061 23 -87.7257 24 -87.7319 25 -87.6658
26 -87.8045 27 -87.8038 28 -87.6934 29 -87.6917 30 -87.2940
31 -87.6704 32 -87.2077 33 -87.6310 34 -87.4678 35 -87.1982
36 -87.1550 37 -87.6702 38 -87.6961 39 -87.7538 40 -87.7019
41 -87.7030 42 -87.6764 43 -87.7939 44 -87.7263 45 -87.8230
46 -87.5716 47 -87.9611 48 -87.7312 49 -87.6708 50 -87.1725
51 -87.6282 52 -87.5884 53 -87.7418 54 -87.4021 55 -87.5538
56 -87.1859 57 -87.7163 58 -87.5450 59 -87.6829 60 -87.7512
61 -87.5545 62 -87.6356 63 -87.7370 64 -87.6407 65 -87.1319
66 -87.6545 67 -87.5826 68 -87.6161 69 -87.7496 70 -87.2471
71 -87.8474 72 -87.7139 73 -73.6110 74 -73.6240 75 -73.6102
76 -73.5936 77 -73.6434 78 -73.5416 79 -73.5391 80 -73.4736
81 -73.5055 82 -73.5468 83 -73.5611 84 -73.2955 85 -73.6065
86 -73.6927 87 -73.5957 88 -73.5295 89 -73.5059 90 -73.6792
91 -73.5236 92 -73.5406 93 -73.3103 94 -73.3305 95 -73.5100
96 -73.2210 97 -73.5055 98 -73.5688 99 -73.4487 100 -73.5597
101 -73.4986 102 -73.5559 103 -73.5002 104 -73.4692 105 -73.7476
106 -73.5930 107 -73.7532 108 -73.5820 109 -73.5441 110 -73.3676
111 -73.5335 112 -73.6473 113 -73.7557 114 -73.7296 115 -73.4400
116 -73.5692 117 -73.5797 118 -73.6395 119 -73.5124 120 -73.5808
121 -73.6283 122 -73.5277 123 -73.6544 124 -73.7387 125 -73.5278
126 -73.4956 127 -73.4825 128 -73.3319 129 -73.4288 130 -73.7160
131 -73.6350 132 -73.3785 133 -73.4260 134 -73.5770 135 -73.4951
136 -73.5378 137 -73.4164 138 -73.5224 139 -73.5711 140 -73.5924
141 -73.5060 142 -73.5818 143 -73.5671 144 -73.5389 145 -73.4903
146 -73.5514 147 -73.5601 148 -73.7028 149 -73.6408 150 -73.4927
151 -73.6809 152 -73.5591 153 -73.5833 154 -73.6752 155 -73.4676
156 -73.8793 157 -73.4543 158 -73.7050 159 -73.8253 160 -73.4936
161 -73.4726 162 -73.6333 163 -73.4019 164 -73.4892 165 -73.3696
166 -73.5083 167 -73.4275 168 -73.4331 169 -73.6060 170 -73.6524
171 -73.4992 172 -73.5038 173 -73.4352 174 -73.2945 175 -73.5056
176 -73.6274 177 -73.5456 178 -73.5430 179 -73.5617 180 -73.5893
181 -73.6582 182 -73.5620 183 -73.5144 184 -73.3863 185 -73.4324
186 -73.5650 187 -73.6233 188 -73.5273 189 -73.4745 190 -73.6117
191 -73.5874 192 -73.5527 193 -73.5295 194 -73.5995 195 -73.4006
196 -73.3451 197 -73.5451 198 -73.6114 199 -73.5539 200 -73.6310
201 -73.6710 202 -73.4943 203 -73.6676 204 -73.5876 205 -73.6254
206 -73.7756 207 -73.3941 208 -50.7974 209 -50.9321 210 -50.8287
211 -50.8569 212 -50.8054 213 -50.8668 214 -50.6999 215 -50.9771
216 -50.7307 217 -35.0384 218 -35.2006 219 -35.0873 220 -35.3551
221 -35.2741 222 -35.1863 223 -35.1295 224 -35.1853 225 -34.8902
226 -34.9837 227 -35.1084 228 -35.0199 229 -35.0190 230 -34.9489
231 -35.0342 232 -34.9115 233 -35.1553 234 -34.7833
E-fermi : 0.3377 XC(G=0): -8.4368 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2310 2.00000
2 -19.0903 2.00000
3 -19.0651 2.00000
4 -19.0175 2.00000
5 -18.9929 2.00000
6 -18.9621 2.00000
7 -18.9546 2.00000
8 -18.9191 2.00000
9 -18.8791 2.00000
10 -18.8599 2.00000
11 -18.8549 2.00000
12 -18.8395 2.00000
13 -18.8135 2.00000
14 -18.8045 2.00000
15 -18.7868 2.00000
16 -18.7565 2.00000
17 -18.7182 2.00000
18 -18.7123 2.00000
19 -18.6925 2.00000
20 -18.6834 2.00000
21 -18.6508 2.00000
22 -18.6415 2.00000
23 -18.6219 2.00000
24 -18.5895 2.00000
25 -18.5784 2.00000
26 -18.5455 2.00000
27 -18.5285 2.00000
28 -18.4872 2.00000
29 -18.4330 2.00000
30 -18.4281 2.00000
31 -18.4093 2.00000
32 -18.3644 2.00000
33 -18.3455 2.00000
34 -18.3185 2.00000
35 -18.3086 2.00000
36 -18.2632 2.00000
37 -18.2463 2.00000
38 -18.2182 2.00000
39 -18.1874 2.00000
40 -18.1310 2.00000
41 -18.1166 2.00000
42 -18.1002 2.00000
43 -18.0485 2.00000
44 -18.0408 2.00000
45 -17.9907 2.00000
46 -17.9722 2.00000
47 -17.9486 2.00000
48 -17.9124 2.00000
49 -17.8894 2.00000
50 -17.8810 2.00000
51 -17.8484 2.00000
52 -17.8433 2.00000
53 -17.8023 2.00000
54 -17.7952 2.00000
55 -17.7844 2.00000
56 -17.7633 2.00000
57 -17.7505 2.00000
58 -17.7365 2.00000
59 -17.7190 2.00000
60 -17.6947 2.00000
61 -17.6816 2.00000
62 -17.6591 2.00000
63 -17.6439 2.00000
64 -17.6175 2.00000
65 -17.6080 2.00000
66 -17.5890 2.00000
67 -17.5627 2.00000
68 -17.5021 2.00000
69 -17.4677 2.00000
70 -17.4566 2.00000
71 -17.4208 2.00000
72 -17.4159 2.00000
73 -17.3981 2.00000
74 -17.3864 2.00000
75 -17.3652 2.00000
76 -17.3545 2.00000
77 -17.3454 2.00000
78 -17.3435 2.00000
79 -17.3385 2.00000
80 -17.3280 2.00000
81 -17.3198 2.00000
82 -17.3107 2.00000
83 -17.3040 2.00000
84 -17.2978 2.00000
85 -17.2958 2.00000
86 -17.2924 2.00000
87 -17.2834 2.00000
88 -17.2808 2.00000
89 -17.2789 2.00000
90 -17.2674 2.00000
91 -17.2646 2.00000
92 -17.2621 2.00000
93 -17.2554 2.00000
94 -17.2473 2.00000
95 -17.2438 2.00000
96 -17.2422 2.00000
97 -17.2402 2.00000
98 -17.2303 2.00000
99 -17.2243 2.00000
100 -17.2153 2.00000
101 -17.2084 2.00000
102 -17.1970 2.00000
103 -17.1950 2.00000
104 -17.1898 2.00000
105 -17.1841 2.00000
106 -17.1824 2.00000
107 -17.1800 2.00000
108 -17.1668 2.00000
109 -17.1649 2.00000
110 -17.1617 2.00000
111 -17.1602 2.00000
112 -17.1558 2.00000
113 -17.1469 2.00000
114 -17.1398 2.00000
115 -17.1332 2.00000
116 -17.1234 2.00000
117 -17.1201 2.00000
118 -17.1146 2.00000
119 -17.1128 2.00000
120 -17.1086 2.00000
121 -17.1006 2.00000
122 -17.0956 2.00000
123 -17.0930 2.00000
124 -17.0896 2.00000
125 -17.0848 2.00000
126 -17.0806 2.00000
127 -17.0719 2.00000
128 -17.0708 2.00000
129 -17.0687 2.00000
130 -17.0673 2.00000
131 -17.0497 2.00000
132 -17.0367 2.00000
133 -17.0015 2.00000
134 -16.9573 2.00000
135 -16.9119 2.00000
136 -10.4943 2.00000
137 -10.4874 2.00000
138 -10.4585 2.00000
139 -10.4152 2.00000
140 -10.3920 2.00000
141 -10.3640 2.00000
142 -10.3189 2.00000
143 -10.2712 2.00000
144 -10.2405 2.00000
145 -9.1962 2.00000
146 -8.7758 2.00000
147 -8.7360 2.00000
148 -8.6731 2.00000
149 -8.6469 2.00000
150 -8.5454 2.00000
151 -8.5130 2.00000
152 -8.4328 2.00000
153 -8.3735 2.00000
154 -8.3264 2.00000
155 -8.3144 2.00000
156 -8.2958 2.00000
157 -8.2763 2.00000
158 -8.2108 2.00000
159 -8.1684 2.00000
160 -8.1590 2.00000
161 -8.1055 2.00000
162 -8.0943 2.00000
163 -8.0452 2.00000
164 -7.9417 2.00000
165 -7.9083 2.00000
166 -7.8866 2.00000
167 -7.8467 2.00000
168 -7.8228 2.00000
169 -7.7986 2.00000
170 -7.7314 2.00000
171 -7.7062 2.00000
172 -7.6616 2.00000
173 -7.5982 2.00000
174 -7.5555 2.00000
175 -7.4771 2.00000
176 -7.2646 2.00000
177 -7.2161 2.00000
178 -7.1971 2.00000
179 -7.1850 2.00000
180 -7.1374 2.00000
181 -7.1046 2.00000
182 -7.0976 2.00000
183 -7.0526 2.00000
184 -6.9647 2.00000
185 -6.9268 2.00000
186 -6.6501 2.00000
187 -6.6325 2.00000
188 -6.5976 2.00000
189 -6.5509 2.00000
190 -6.5031 2.00000
191 -6.4765 2.00000
192 -6.4490 2.00000
193 -6.4333 2.00000
194 -6.4085 2.00000
195 -6.3942 2.00000
196 -6.3603 2.00000
197 -6.2733 2.00000
198 -6.2498 2.00000
199 -6.2310 2.00000
200 -6.1960 2.00000
201 -6.1668 2.00000
202 -6.1054 2.00000
203 -6.0843 2.00000
204 -6.0513 2.00000
205 -6.0380 2.00000
206 -6.0184 2.00000
207 -5.9605 2.00000
208 -5.9257 2.00000
209 -5.9066 2.00000
210 -5.8851 2.00000
211 -5.7884 2.00000
212 -5.7778 2.00000
213 -5.6963 2.00000
214 -5.6900 2.00000
215 -5.6541 2.00000
216 -5.6243 2.00000
217 -5.4850 2.00000
218 -5.4525 2.00000
219 -5.4407 2.00000
220 -5.3934 2.00000
221 -5.3746 2.00000
222 -5.3655 2.00000
223 -5.3569 2.00000
224 -5.3505 2.00000
225 -5.3310 2.00000
226 -5.3100 2.00000
227 -5.2948 2.00000
228 -5.2874 2.00000
229 -5.2746 2.00000
230 -5.2623 2.00000
231 -5.2477 2.00000
232 -5.2415 2.00000
233 -5.2269 2.00000
234 -5.2169 2.00000
235 -5.2083 2.00000
236 -5.1951 2.00000
237 -5.1911 2.00000
238 -5.1817 2.00000
239 -5.1637 2.00000
240 -5.1556 2.00000
241 -5.1500 2.00000
242 -5.1440 2.00000
243 -5.1291 2.00000
244 -5.1215 2.00000
245 -5.1170 2.00000
246 -5.1124 2.00000
247 -5.1030 2.00000
248 -5.0858 2.00000
249 -5.0818 2.00000
250 -5.0709 2.00000
251 -5.0622 2.00000
252 -5.0585 2.00000
253 -5.0550 2.00000
254 -5.0422 2.00000
255 -5.0385 2.00000
256 -5.0292 2.00000
257 -5.0252 2.00000
258 -5.0127 2.00000
259 -4.9952 2.00000
260 -4.9896 2.00000
261 -4.9861 2.00000
262 -4.9674 2.00000
263 -4.9522 2.00000
264 -4.9447 2.00000
265 -4.9355 2.00000
266 -4.9297 2.00000
267 -4.9029 2.00000
268 -4.8971 2.00000
269 -4.8921 2.00000
270 -4.8879 2.00000
271 -4.8631 2.00000
272 -4.8437 2.00000
273 -4.8365 2.00000
274 -4.8071 2.00000
275 -4.8020 2.00000
276 -4.7936 2.00000
277 -4.7735 2.00000
278 -4.7562 2.00000
279 -4.7212 2.00000
280 -3.7195 2.00000
281 -3.6609 2.00000
282 -3.6225 2.00000
283 -3.6087 2.00000
284 -3.5942 2.00000
285 -3.5506 2.00000
286 -3.4983 2.00000
287 -3.4905 2.00000
288 -3.4689 2.00000
289 -3.4417 2.00000
290 -3.4020 2.00000
291 -3.3797 2.00000
292 -3.3658 2.00000
293 -3.3194 2.00000
294 -3.3135 2.00000
295 -3.2968 2.00000
296 -3.2568 2.00000
297 -3.1864 2.00000
298 -3.0738 2.00000
299 -3.0459 2.00000
300 -3.0289 2.00000
301 -3.0185 2.00000
302 -3.0001 2.00000
303 -2.9872 2.00000
304 -2.9733 2.00000
305 -2.9504 2.00000
306 -2.9472 2.00000
307 -2.9257 2.00000
308 -2.9229 2.00000
309 -2.9123 2.00000
310 -2.9033 2.00000
311 -2.8914 2.00000
312 -2.8792 2.00000
313 -2.8708 2.00000
314 -2.8631 2.00000
315 -2.8502 2.00000
316 -2.8345 2.00000
317 -2.8225 2.00000
318 -2.8064 2.00000
319 -2.7915 2.00000
320 -2.7796 2.00000
321 -2.7727 2.00000
322 -2.7491 2.00000
323 -2.7454 2.00000
324 -2.7314 2.00000
325 -2.7200 2.00000
326 -2.7013 2.00000
327 -2.6820 2.00000
328 -2.6712 2.00000
329 -2.6569 2.00000
330 -2.6433 2.00000
331 -2.6250 2.00000
332 -2.6135 2.00000
333 -2.5947 2.00000
334 -2.5829 2.00000
335 -2.5749 2.00000
336 -2.5593 2.00000
337 -2.5587 2.00000
338 -2.5398 2.00000
339 -2.5249 2.00000
340 -2.5210 2.00000
341 -2.5072 2.00000
342 -2.4896 2.00000
343 -2.4880 2.00000
344 -2.4797 2.00000
345 -2.4765 2.00000
346 -2.4582 2.00000
347 -2.4457 2.00000
348 -2.4430 2.00000
349 -2.4328 2.00000
350 -2.4104 2.00000
351 -2.4091 2.00000
352 -2.3931 2.00000
353 -2.3872 2.00000
354 -2.3767 2.00000
355 -2.3627 2.00000
356 -2.3487 2.00000
357 -2.3396 2.00000
358 -2.3385 2.00000
359 -2.3195 2.00000
360 -2.3095 2.00000
361 -2.2962 2.00000
362 -2.2681 2.00000
363 -2.2619 2.00000
364 -2.2534 2.00000
365 -2.2351 2.00000
366 -2.2327 2.00000
367 -2.1994 2.00000
368 -2.1864 2.00000
369 -2.1754 2.00000
370 -2.1699 2.00000
371 -2.1553 2.00000
372 -2.1426 2.00000
373 -2.1377 2.00000
374 -2.1171 2.00000
375 -2.1115 2.00000
376 -2.0943 2.00000
377 -2.0840 2.00000
378 -2.0741 2.00000
379 -2.0623 2.00000
380 -2.0554 2.00000
381 -2.0406 2.00000
382 -2.0330 2.00000
383 -2.0263 2.00000
384 -2.0116 2.00000
385 -2.0078 2.00000
386 -1.9971 2.00000
387 -1.9840 2.00000
388 -1.9770 2.00000
389 -1.9730 2.00000
390 -1.9697 2.00000
391 -1.9597 2.00000
392 -1.9480 2.00000
393 -1.9434 2.00000
394 -1.9251 2.00000
395 -1.9048 2.00000
396 -1.8973 2.00000
397 -1.8905 2.00000
398 -1.8790 2.00000
399 -1.8765 2.00000
400 -1.8627 2.00000
401 -1.8549 2.00000
402 -1.8428 2.00000
403 -1.8386 2.00000
404 -1.8243 2.00000
405 -1.8175 2.00000
406 -1.8102 2.00000
407 -1.7990 2.00000
408 -1.7899 2.00000
409 -1.7859 2.00000
410 -1.7752 2.00000
411 -1.7603 2.00000
412 -1.7567 2.00000
413 -1.7415 2.00000
414 -1.7333 2.00000
415 -1.7233 2.00000
416 -1.7099 2.00000
417 -1.7024 2.00000
418 -1.6956 2.00000
419 -1.6924 2.00000
420 -1.6850 2.00000
421 -1.6693 2.00000
422 -1.6622 2.00000
423 -1.6552 2.00000
424 -1.6474 2.00000
425 -1.6437 2.00000
426 -1.6305 2.00000
427 -1.6081 2.00000
428 -1.6058 2.00000
429 -1.5928 2.00000
430 -1.5799 2.00000
431 -1.5688 2.00000
432 -1.5633 2.00000
433 -1.5578 2.00000
434 -1.5507 2.00000
435 -1.5434 2.00000
436 -1.5296 2.00000
437 -1.5243 2.00000
438 -1.5000 2.00000
439 -1.4879 2.00000
440 -1.4703 2.00000
441 -1.4534 2.00000
442 -1.4503 2.00000
443 -1.4321 2.00000
444 -1.4250 2.00000
445 -1.4063 2.00000
446 -1.3943 2.00000
447 -1.3880 2.00000
448 -1.3782 2.00000
449 -1.3625 2.00000
450 -1.3575 2.00000
451 -1.3523 2.00000
452 -1.3457 2.00000
453 -1.3343 2.00000
454 -1.3231 2.00000
455 -1.3051 2.00000
456 -1.3021 2.00000
457 -1.2971 2.00000
458 -1.2923 2.00000
459 -1.2760 2.00000
460 -1.2658 2.00000
461 -1.2501 2.00000
462 -1.2339 2.00000
463 -1.2210 2.00000
464 -1.2151 2.00000
465 -1.2132 2.00000
466 -1.1984 2.00000
467 -1.1929 2.00000
468 -1.1797 2.00000
469 -1.1658 2.00000
470 -1.1550 2.00000
471 -1.1341 2.00000
472 -1.1184 2.00000
473 -1.1082 2.00000
474 -1.1048 2.00000
475 -1.0837 2.00000
476 -1.0676 2.00000
477 -1.0551 2.00000
478 -1.0464 2.00000
479 -1.0344 2.00000
480 -1.0093 2.00000
481 -0.9981 2.00000
482 -0.9932 2.00000
483 -0.9826 2.00000
484 -0.9562 2.00000
485 -0.9453 2.00000
486 -0.9377 2.00000
487 -0.9338 2.00000
488 -0.9107 2.00000
489 -0.9035 2.00000
490 -0.8982 2.00000
491 -0.8864 2.00000
492 -0.8794 2.00000
493 -0.8731 2.00000
494 -0.8529 2.00000
495 -0.8479 2.00000
496 -0.8417 2.00000
497 -0.8287 2.00000
498 -0.8160 2.00000
499 -0.8112 2.00000
500 -0.8059 2.00000
501 -0.7927 2.00000
502 -0.7868 2.00000
503 -0.7803 2.00000
504 -0.7653 2.00000
505 -0.7592 2.00000
506 -0.7439 2.00000
507 -0.7315 2.00000
508 -0.7271 2.00000
509 -0.7226 2.00000
510 -0.7101 2.00000
511 -0.7079 2.00000
512 -0.6921 2.00000
513 -0.6824 2.00000
514 -0.6793 2.00000
515 -0.6620 2.00000
516 -0.6551 2.00000
517 -0.6455 2.00000
518 -0.6363 2.00000
519 -0.6232 2.00000
520 -0.6149 2.00000
521 -0.6092 2.00000
522 -0.6000 2.00000
523 -0.5859 2.00000
524 -0.5806 2.00000
525 -0.5653 2.00000
526 -0.5551 2.00000
527 -0.5458 2.00000
528 -0.5409 2.00000
529 -0.5215 2.00000
530 -0.5150 2.00000
531 -0.5078 2.00000
532 -0.4799 2.00000
533 -0.4611 2.00000
534 -0.4485 2.00000
535 -0.4404 2.00000
536 -0.4361 2.00000
537 -0.4222 2.00000
538 -0.4168 2.00000
539 -0.4047 2.00000
540 -0.3927 2.00000
541 -0.3739 2.00001
542 -0.3649 2.00001
543 -0.3609 2.00001
544 -0.3565 2.00001
545 -0.3384 2.00002
546 -0.3247 2.00003
547 -0.3149 2.00004
548 -0.3079 2.00005
549 -0.3001 2.00006
550 -0.2893 2.00009
551 -0.2681 2.00016
552 -0.2636 2.00018
553 -0.2497 2.00026
554 -0.2354 2.00039
555 -0.2269 2.00049
556 -0.2119 2.00071
557 -0.1996 2.00097
558 -0.1796 2.00156
559 -0.1631 2.00227
560 -0.1395 2.00379
561 -0.1308 2.00455
562 -0.1199 2.00566
563 -0.1031 2.00783
564 -0.0974 2.00870
565 -0.0855 2.01079
566 -0.0411 2.02216
567 0.0125 2.04375
568 0.0282 2.05100
569 0.0675 2.06681
570 0.1184 2.06492
571 0.1197 2.06425
572 0.1407 2.04701
573 0.1490 2.03643
574 0.1894 1.94724
575 0.1948 1.92970
576 0.2485 1.67809
577 5.6682 0.00000
578 6.6380 0.00000
579 6.6869 0.00000
580 6.7234 0.00000
581 6.7408 0.00000
582 6.8136 0.00000
583 6.8590 0.00000
584 7.2713 0.00000
585 7.3530 0.00000
586 7.3894 0.00000
587 7.4256 0.00000
588 7.4384 0.00000
589 7.4628 0.00000
590 7.4795 0.00000
591 7.4981 0.00000
592 7.5155 0.00000
593 7.5615 0.00000
594 7.5903 0.00000
595 7.6320 0.00000
596 7.8958 0.00000
597 7.9526 0.00000
598 7.9582 0.00000
599 7.9983 0.00000
600 8.0279 0.00000
601 8.0534 0.00000
602 8.0666 0.00000
603 8.1141 0.00000
604 8.1437 0.00000
605 8.1813 0.00000
606 8.2105 0.00000
607 8.2273 0.00000
608 8.2485 0.00000
609 8.2981 0.00000
610 8.3106 0.00000
611 8.3424 0.00000
612 8.3615 0.00000
613 8.3722 0.00000
614 8.3933 0.00000
615 8.4129 0.00000
616 8.4608 0.00000
617 8.4921 0.00000
618 8.5188 0.00000
619 8.5456 0.00000
620 8.5696 0.00000
621 8.5964 0.00000
622 8.6025 0.00000
623 8.6316 0.00000
624 8.6376 0.00000
625 8.6471 0.00000
626 8.6841 0.00000
627 8.6921 0.00000
628 8.7386 0.00000
629 8.7520 0.00000
630 8.7640 0.00000
631 8.7763 0.00000
632 8.7906 0.00000
633 8.8100 0.00000
634 8.8448 0.00000
635 8.8905 0.00000
636 8.9129 0.00000
637 8.9203 0.00000
638 8.9430 0.00000
639 8.9633 0.00000
640 8.9909 0.00000
641 8.9997 0.00000
642 9.0136 0.00000
643 9.0227 0.00000
644 9.0479 0.00000
645 9.0592 0.00000
646 9.0732 0.00000
647 9.0967 0.00000
648 9.1055 0.00000
649 9.1219 0.00000
650 9.1233 0.00000
651 9.1653 0.00000
652 9.1898 0.00000
653 9.2119 0.00000
654 9.2172 0.00000
655 9.2250 0.00000
656 9.2470 0.00000
657 9.2582 0.00000
658 9.2677 0.00000
659 9.2885 0.00000
660 9.3035 0.00000
661 9.3212 0.00000
662 9.3330 0.00000
663 9.3475 0.00000
664 9.3489 0.00000
665 9.3606 0.00000
666 9.3890 0.00000
667 9.4081 0.00000
668 9.4269 0.00000
669 9.4314 0.00000
670 9.4391 0.00000
671 9.4548 0.00000
672 9.4814 0.00000
673 9.4955 0.00000
674 9.5022 0.00000
675 9.5189 0.00000
676 9.5279 0.00000
677 9.5480 0.00000
678 9.5734 0.00000
679 9.5796 0.00000
680 9.5879 0.00000
681 9.6018 0.00000
682 9.6124 0.00000
683 9.6242 0.00000
684 9.6459 0.00000
685 9.6530 0.00000
686 9.6682 0.00000
687 9.6797 0.00000
688 9.6937 0.00000
689 9.6992 0.00000
690 9.7191 0.00000
691 9.7270 0.00000
692 9.7305 0.00000
693 9.7509 0.00000
694 9.7694 0.00000
695 9.7871 0.00000
696 9.7978 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.909 26.385 0.001 -0.003 0.000 0.003 -0.005 0.000
26.385 36.822 0.002 -0.004 0.000 0.004 -0.007 0.001
0.001 0.002 4.236 -0.001 0.000 7.899 -0.001 0.001
-0.003 -0.004 -0.001 4.237 -0.000 -0.001 7.899 -0.000
0.000 0.000 0.000 -0.000 4.236 0.001 -0.000 7.897
0.003 0.004 7.899 -0.001 0.001 14.737 -0.002 0.001
-0.005 -0.007 -0.001 7.899 -0.000 -0.002 14.738 -0.001
0.000 0.001 0.001 -0.000 7.897 0.001 -0.001 14.735
total augmentation occupancy for first ion, spin component: 1
13.017 -6.874 0.022 0.329 0.067 -0.006 -0.131 -0.026
-6.874 3.762 -0.028 -0.186 -0.050 0.006 0.074 0.017
0.022 -0.028 5.963 -0.041 -0.293 -1.959 0.017 0.114
0.329 -0.186 -0.041 6.447 -0.071 0.017 -2.153 0.023
0.067 -0.050 -0.293 -0.071 5.570 0.114 0.023 -1.810
-0.006 0.006 -1.959 0.017 0.114 0.663 -0.006 -0.043
-0.131 0.074 0.017 -2.153 0.023 -0.006 0.738 -0.008
-0.026 0.017 0.114 0.023 -1.810 -0.043 -0.008 0.607
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13874.96214-13504.69466-11086.25143 189.43743 348.90569 156.86767
Hartree 9379.39950 9499.15848 10057.62133 85.28636 168.99005 65.31442
E(xc) -5307.23516 -5306.69551 -5304.08593 0.21655 0.30221 0.16752
Local -12332.21426-12776.60407-15543.14442 -266.24284 -493.23073 -207.76500
n-local -1149.64278 -1149.54843 -1055.99175 3.62974 3.18390 1.20304
augment 587.59827 586.14141 566.37350 -0.64576 -1.64437 -0.99578
Kinetic 21246.95967 21201.00080 20837.21293 -12.86431 -38.00582 -22.09945
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4508936 -22.5959745 -99.6197654 -1.1828268 -11.4990678 -7.3075799
in kB -10.7600208 -11.3344069 -49.9704473 -0.5933198 -5.7680678 -3.6655681
external PRESSURE = -24.0216250 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.148E+01 -.232E+02 0.159E+02 -.167E+01 0.226E+02 -.144E+02 0.362E+00 0.735E+00 -.176E+01 -.112E-02 0.119E-02 0.132E-02
0.110E+02 -.400E+01 -.435E+01 -.109E+02 0.602E+01 0.485E+01 -.764E-01 -.237E+01 -.730E+00 -.629E-03 0.119E-04 -.530E-03
0.146E+02 -.797E+01 0.768E+01 -.134E+02 0.721E+01 -.678E+01 -.155E+01 0.848E+00 -.930E+00 -.292E-02 0.968E-03 0.934E-03
0.725E+01 0.199E+00 -.460E+01 -.820E+01 0.155E+00 0.523E+01 0.824E+00 -.574E+00 -.711E+00 -.240E-02 0.258E-03 -.147E-02
0.417E+02 -.205E+02 0.397E+02 -.438E+02 0.173E+02 -.427E+02 0.201E+01 0.334E+01 0.286E+01 -.131E-02 -.275E-03 -.170E-02
0.254E+01 -.468E+02 0.402E+02 -.557E+01 0.503E+02 -.436E+02 0.334E+01 -.372E+01 0.303E+01 -.155E-03 -.289E-03 0.923E-03
0.147E+02 0.124E+02 0.145E+02 -.129E+02 -.116E+02 -.128E+02 -.186E+01 -.660E+00 -.174E+01 -.413E-03 0.119E-02 -.409E-03
-.126E+02 0.552E+02 -.223E+02 0.102E+02 -.583E+02 0.238E+02 0.203E+01 0.299E+01 -.169E+01 -.365E-03 0.534E-03 0.831E-03
-.692E+01 0.796E+01 -.611E+01 0.525E+01 -.792E+01 0.488E+01 0.185E+01 0.250E+00 0.144E+01 -.150E-02 -.170E-03 0.110E-02
0.571E+02 0.401E+01 -.456E+02 -.583E+02 -.241E+01 0.488E+02 0.132E+01 -.148E+01 -.303E+01 -.209E-02 0.995E-04 -.119E-03
0.170E+02 -.322E+00 0.731E+01 -.159E+02 0.364E+00 -.658E+01 -.695E+00 -.108E+00 -.885E+00 -.174E-02 -.168E-02 -.304E-03
0.687E+01 -.355E+01 -.887E+01 -.796E+01 0.270E+01 0.771E+01 0.114E+01 0.899E+00 0.127E+01 -.295E-02 -.375E-03 0.221E-03
-.670E+02 0.131E+02 0.245E+02 0.690E+02 -.123E+02 -.258E+02 -.186E+01 -.581E+00 0.131E+01 -.176E-02 0.515E-03 -.119E-02
0.142E+02 0.157E+02 -.345E+01 -.132E+02 -.160E+02 0.302E+01 -.106E+01 0.436E+00 0.454E+00 -.909E-03 0.105E-02 0.863E-03
-.250E+01 0.436E+00 -.137E+01 0.262E+01 -.867E+00 0.295E+00 -.645E-01 0.133E+00 0.144E+01 0.235E-04 -.123E-03 0.547E-04
0.131E+02 -.562E+01 -.222E+01 -.130E+02 0.427E+01 0.204E+01 -.187E+00 0.157E+01 0.333E+00 -.594E-03 0.453E-03 0.362E-03
-.408E+02 0.116E+02 0.175E+02 0.450E+02 -.106E+02 -.194E+02 -.401E+01 -.728E+00 0.184E+01 -.307E-03 -.795E-03 -.393E-04
0.360E+02 0.819E+01 -.398E+02 -.390E+02 -.494E+01 0.428E+02 0.300E+01 -.326E+01 -.280E+01 -.109E-02 0.142E-03 0.109E-02
-.319E+01 0.998E+01 -.859E+01 0.205E+01 -.887E+01 0.785E+01 0.105E+01 -.128E+01 0.448E+00 -.145E-02 0.759E-03 0.360E-03
0.265E+02 -.286E+01 -.157E+02 -.244E+02 0.164E+01 0.134E+02 -.221E+01 0.124E+01 0.235E+01 -.999E-03 0.252E-03 0.116E-03
-.471E+02 0.137E+02 0.255E+02 0.517E+02 -.123E+02 -.267E+02 -.435E+01 -.135E+01 0.122E+01 -.496E-03 -.507E-03 -.816E-03
0.435E+02 0.101E+02 -.415E+02 -.457E+02 -.679E+01 0.436E+02 0.207E+01 -.320E+01 -.211E+01 -.966E-03 -.612E-03 -.868E-03
0.110E+01 -.287E+01 -.974E+00 -.175E+01 0.394E+01 0.266E+00 0.482E+00 -.774E+00 0.839E+00 -.143E-03 -.124E-02 -.118E-03
0.143E+02 -.127E+02 -.443E+01 -.127E+02 0.106E+02 0.360E+01 -.170E+01 0.177E+01 0.109E+01 0.144E-04 -.951E-03 0.434E-03
0.243E+01 -.292E+02 0.188E+02 -.186E+01 0.277E+02 -.172E+02 -.359E+00 0.163E+01 -.186E+01 0.423E-03 0.909E-04 -.145E-03
-.187E+02 -.238E+01 0.148E+01 0.172E+02 0.288E+01 -.692E+00 0.168E+01 -.545E+00 -.795E+00 0.133E-02 0.289E-03 -.772E-03
0.593E+01 -.601E+01 0.135E+02 -.557E+01 0.484E+01 -.131E+02 -.549E+00 0.139E+01 -.619E+00 -.537E-04 -.694E-03 -.317E-03
-.440E+01 0.610E+01 0.960E+01 0.448E+01 -.540E+01 -.861E+01 -.160E+00 -.744E+00 -.931E+00 0.244E-02 -.450E-03 -.156E-02
0.918E+01 -.165E+02 -.292E+01 -.784E+01 0.158E+02 0.352E+01 -.125E+01 0.121E+01 -.836E+00 0.441E-03 -.118E-03 -.201E-04
-.321E+01 -.510E+02 0.488E+02 0.566E-01 0.533E+02 -.516E+02 0.331E+01 -.230E+01 0.297E+01 0.260E-03 -.889E-04 0.770E-03
0.189E+02 0.676E+01 -.203E+01 -.173E+02 -.696E+01 0.291E+01 -.181E+01 0.391E+00 -.130E+01 0.306E-03 0.145E-03 0.320E-03
-.545E+01 0.620E+02 -.226E+02 0.413E+01 -.653E+02 0.242E+02 0.101E+01 0.317E+01 -.178E+01 0.149E-03 -.236E-03 0.988E-03
-.841E+01 0.763E+01 -.753E+01 0.773E+01 -.731E+01 0.626E+01 0.724E+00 -.368E+00 0.131E+01 -.363E-03 -.919E-03 -.122E-02
0.102E+02 0.213E+01 -.210E+01 -.826E+01 -.237E+01 0.116E+01 -.190E+01 0.311E+00 0.116E+01 0.217E-02 -.118E-02 -.134E-03
-.243E+02 0.629E+01 -.350E+02 0.271E+02 -.854E+01 0.388E+02 -.268E+01 0.214E+01 -.378E+01 -.118E-02 -.119E-04 -.160E-02
0.482E+02 -.144E+02 0.243E+02 -.519E+02 0.122E+02 -.262E+02 0.332E+01 0.196E+01 0.194E+01 0.206E-02 0.403E-03 0.576E-03
-.244E+01 0.111E+02 -.557E+01 0.166E+01 -.112E+02 0.474E+01 0.111E+01 0.589E-01 0.772E+00 -.171E-03 0.160E-03 0.783E-03
-.127E+02 0.118E+02 -.283E+01 0.120E+02 -.123E+02 0.334E+01 0.736E+00 0.473E+00 -.535E+00 0.989E-03 -.713E-04 0.722E-03
0.757E+01 0.321E+01 -.147E+01 -.728E+01 -.296E+01 0.123E+01 -.503E+00 -.395E+00 0.462E+00 -.420E-03 0.544E-03 0.129E-02
0.326E+01 0.655E+01 -.382E+01 -.242E+01 -.659E+01 0.363E+01 -.114E+01 0.120E+00 0.290E+00 -.314E-03 0.418E-03 0.106E-04
0.604E+01 -.269E+01 -.332E+01 -.494E+01 0.125E+01 0.329E+01 -.104E+01 0.148E+01 -.830E-01 -.163E-03 0.798E-03 -.133E-02
-.851E+01 0.815E+01 0.113E+02 0.765E+01 -.791E+01 -.106E+02 0.810E+00 -.603E-01 -.676E+00 0.952E-03 0.509E-03 0.589E-03
-.922E+01 0.134E+02 0.805E+00 0.751E+01 -.113E+02 -.298E+00 0.169E+01 -.200E+01 -.734E+00 0.676E-04 0.793E-03 -.610E-03
0.153E+02 -.102E+01 -.150E+02 -.130E+02 0.705E+00 0.135E+02 -.239E+01 0.880E-01 0.144E+01 0.122E-02 0.538E-03 0.219E-04
0.141E+02 0.117E+00 0.457E+00 -.125E+02 -.384E+00 -.809E+00 -.139E+01 0.765E-02 0.157E+00 -.130E-03 -.762E-04 0.376E-03
-.144E+02 0.934E+01 -.163E+01 0.144E+02 -.938E+01 0.189E+01 0.121E+00 0.129E+00 -.245E+00 0.205E-03 0.333E-03 -.873E-03
-.103E+02 -.325E+00 -.641E+00 0.903E+01 0.171E+01 0.585E+00 0.112E+01 -.117E+01 0.207E+00 -.259E-03 -.746E-03 0.211E-03
0.307E+01 -.130E+02 0.162E+01 -.159E+01 0.123E+02 -.115E+01 -.139E+01 0.312E+00 -.222E-01 0.218E-03 -.335E-03 0.841E-03
-.389E+01 -.172E+02 0.138E+02 0.442E+01 0.173E+02 -.128E+02 -.192E+00 0.637E-01 -.113E+01 0.774E-03 0.137E-02 0.158E-02
-.630E+02 -.931E+01 -.201E+02 0.662E+02 0.788E+01 0.217E+02 -.296E+01 0.128E+01 -.168E+01 -.513E-03 0.140E-02 -.213E-02
-.147E+01 -.978E+01 0.706E+01 0.223E+01 0.890E+01 -.696E+01 -.869E+00 0.814E+00 -.266E+00 0.306E-02 0.128E-03 0.116E-02
-.172E+02 0.790E+01 0.186E+01 0.164E+02 -.750E+01 -.950E+00 0.716E+00 -.552E+00 -.115E+01 -.438E-03 0.151E-02 -.124E-02
-.633E+01 -.112E+02 -.273E+01 0.730E+01 0.108E+02 0.305E+01 -.919E+00 0.817E+00 -.253E+00 0.107E-02 0.665E-03 -.189E-02
-.833E+01 -.589E+02 0.462E+02 0.536E+01 0.608E+02 -.484E+02 0.321E+01 -.205E+01 0.207E+01 -.887E-03 0.299E-03 0.904E-03
0.533E+01 0.160E+02 -.425E+01 -.431E+01 -.157E+02 0.506E+01 -.898E+00 -.356E-01 -.810E+00 0.127E-02 0.519E-03 -.290E-03
-.181E+02 0.614E+02 -.204E+02 0.162E+02 -.647E+02 0.216E+02 0.161E+01 0.290E+01 -.148E+01 -.930E-03 -.286E-04 0.103E-02
-.103E+02 0.661E+01 -.525E+01 0.937E+01 -.598E+01 0.472E+01 0.109E+01 -.877E+00 0.619E+00 0.165E-02 -.157E-02 0.153E-02
-.663E+01 0.600E+01 -.256E+01 0.824E+01 -.693E+01 0.206E+01 -.149E+01 0.563E+00 0.669E+00 -.305E-03 -.941E-03 -.285E-02
-.726E+00 -.254E+01 0.832E+01 0.792E+00 0.256E+01 -.818E+01 -.143E+00 -.200E-01 -.108E+00 0.261E-02 -.158E-02 0.190E-03
-.135E+02 0.282E+01 0.966E+01 0.125E+02 -.313E+01 -.912E+01 0.118E+01 0.268E+00 -.616E+00 0.803E-03 -.216E-02 0.502E-03
-.250E+02 0.153E+01 -.995E+01 0.229E+02 -.240E+01 0.864E+01 0.217E+01 0.462E+00 0.130E+01 0.199E-02 -.473E-03 -.106E-02
-.480E+01 0.373E+01 -.610E+01 0.479E+01 -.495E+01 0.595E+01 0.392E+00 0.134E+01 0.389E-01 0.232E-03 0.518E-03 0.219E-02
-.314E+01 -.668E+00 -.547E+01 0.317E+01 0.863E+00 0.542E+01 -.956E-01 -.407E+00 0.268E+00 0.704E-03 0.121E-03 0.804E-04
0.252E+01 0.671E+01 -.914E+01 -.176E+01 -.615E+01 0.913E+01 -.514E+00 -.527E+00 -.289E-01 0.724E-03 -.294E-03 0.123E-03
-.517E+02 0.184E+02 0.187E+02 0.564E+02 -.164E+02 -.204E+02 -.492E+01 -.196E+01 0.140E+01 0.106E-02 0.483E-03 -.406E-03
-.193E+02 0.247E+01 0.681E+01 0.187E+02 -.262E+01 -.628E+01 0.668E+00 0.279E+00 -.535E+00 0.165E-03 -.958E-03 -.177E-03
-.167E+02 -.680E+00 -.144E+01 0.156E+02 0.561E+00 0.966E+00 0.106E+01 -.731E-01 0.374E+00 0.121E-02 0.135E-02 0.179E-03
0.515E+01 0.168E+01 -.159E+01 -.360E+01 -.706E+00 0.209E+01 -.153E+01 -.817E+00 -.682E+00 0.342E-03 0.816E-03 0.201E-03
0.737E-01 -.425E-01 -.189E+01 0.938E+00 0.727E+00 0.185E+01 -.878E+00 -.709E+00 -.135E+00 0.112E-02 0.854E-04 -.636E-03
0.185E+02 0.142E+00 -.380E+02 -.220E+02 0.169E+01 0.413E+02 0.382E+01 -.186E+01 -.322E+01 -.280E-03 -.833E-04 0.456E-03
-.100E+02 -.125E+02 -.676E+01 0.910E+01 0.126E+02 0.593E+01 0.999E+00 -.382E-01 0.100E+01 0.170E-03 -.591E-03 -.459E-03
0.154E+02 0.182E+01 0.286E+00 -.131E+02 -.130E+01 -.961E+00 -.208E+01 -.911E+00 0.989E+00 0.140E-04 0.429E-05 0.113E-02
0.134E+02 -.683E+02 -.716E+02 -.147E+02 0.815E+02 0.889E+02 0.116E+01 -.132E+02 -.173E+02 -.222E-02 0.222E-02 0.140E-04
0.186E+02 0.239E+02 0.511E+02 -.189E+02 -.359E+02 -.665E+02 0.269E+00 0.121E+02 0.154E+02 -.186E-02 0.746E-03 -.651E-03
-.230E+01 -.499E+02 0.845E+02 0.399E+01 0.607E+02 -.998E+02 -.162E+01 -.111E+02 0.151E+02 -.268E-02 0.222E-02 0.280E-02
0.376E+02 0.331E+02 -.107E+03 -.383E+02 -.444E+02 0.125E+03 0.682E+00 0.114E+02 -.178E+02 -.291E-02 0.347E-03 -.162E-02
0.582E+02 -.236E+01 0.795E+02 -.707E+02 0.328E+01 -.956E+02 0.126E+02 -.878E+00 0.161E+02 -.225E-02 -.180E-03 -.699E-03
0.553E+02 0.116E+02 -.820E+02 -.678E+02 -.156E+02 0.988E+02 0.128E+02 0.386E+01 -.167E+02 -.483E-02 0.130E-02 -.138E-02
-.565E+01 -.641E+02 -.610E+02 0.177E+02 0.722E+02 0.765E+02 -.120E+02 -.789E+01 -.155E+02 -.137E-02 -.242E-03 -.149E-02
-.237E+02 -.740E+02 -.476E+02 0.354E+02 0.849E+02 0.629E+02 -.116E+02 -.110E+02 -.154E+02 -.417E-03 -.502E-03 -.146E-02
0.249E+02 -.256E+02 0.783E+02 -.281E+02 0.330E+02 -.908E+02 0.315E+01 -.754E+01 0.124E+02 -.185E-02 0.358E-03 -.194E-02
-.213E+01 0.936E+02 -.757E+02 0.489E+01 -.106E+03 0.925E+02 -.271E+01 0.129E+02 -.167E+02 -.424E-03 0.175E-02 0.189E-02
0.494E+02 0.373E+02 0.472E+02 -.601E+02 -.429E+02 -.609E+02 0.108E+02 0.570E+01 0.137E+02 0.123E-02 0.108E-02 0.105E-03
0.392E+02 -.395E+01 -.749E+02 -.492E+02 0.933E+01 0.917E+02 0.101E+02 -.535E+01 -.168E+02 -.125E-02 0.164E-02 0.403E-03
-.394E+02 -.105E+02 -.430E+02 0.503E+02 0.398E+01 0.602E+02 -.111E+02 0.656E+01 -.170E+02 -.789E-03 0.317E-03 0.994E-03
-.225E+02 -.373E+02 0.917E+02 0.335E+02 0.372E+02 -.106E+03 -.110E+02 0.202E+00 0.148E+02 -.243E-02 -.557E-04 0.190E-02
-.715E+01 -.229E+02 -.501E+02 0.111E+02 0.322E+02 0.627E+02 -.408E+01 -.937E+01 -.126E+02 -.310E-02 -.675E-03 0.891E-03
0.139E+02 0.622E+02 0.559E+02 -.917E+01 -.755E+02 -.730E+02 -.482E+01 0.134E+02 0.169E+02 -.357E-02 -.138E-02 0.239E-03
0.229E+02 -.409E+02 0.671E+02 -.260E+02 0.522E+02 -.830E+02 0.315E+01 -.114E+02 0.159E+02 -.104E-02 -.146E-02 0.928E-04
0.348E+02 0.224E+02 -.822E+02 -.372E+02 -.333E+02 0.966E+02 0.247E+01 0.107E+02 -.146E+02 -.208E-02 0.744E-03 0.158E-02
0.450E+02 -.412E+02 0.757E+02 -.594E+02 0.513E+02 -.926E+02 0.142E+02 -.101E+02 0.170E+02 -.377E-02 -.531E-03 -.145E-02
0.586E+02 0.412E+02 -.880E+02 -.724E+02 -.509E+02 0.105E+03 0.138E+02 0.980E+01 -.166E+02 -.396E-02 -.152E-02 -.682E-03
-.947E+02 0.581E+02 0.692E+02 0.109E+03 -.689E+02 -.853E+02 -.141E+02 0.108E+02 0.158E+02 -.256E-02 -.289E-04 -.245E-02
-.320E+02 -.150E+02 -.286E+02 0.366E+02 0.245E+02 0.414E+02 -.474E+01 -.979E+01 -.127E+02 -.115E-02 0.237E-02 -.239E-02
0.550E+01 0.619E+02 0.703E+02 -.304E+01 -.751E+02 -.871E+02 -.241E+01 0.128E+02 0.171E+02 -.113E-02 0.271E-02 0.145E-03
0.305E+02 -.192E+02 0.787E+02 -.438E+02 0.265E+02 -.950E+02 0.133E+02 -.745E+01 0.163E+02 -.621E-04 -.352E-03 -.315E-03
0.515E+02 0.260E+02 -.892E+02 -.580E+02 -.369E+02 0.105E+03 0.644E+01 0.108E+02 -.157E+02 -.569E-03 0.451E-03 -.529E-03
0.576E+02 -.281E+02 0.718E+02 -.694E+02 0.365E+02 -.863E+02 0.120E+02 -.841E+01 0.143E+02 -.177E-02 0.304E-05 0.224E-02
0.443E+02 0.458E+02 -.609E+02 -.561E+02 -.570E+02 0.737E+02 0.117E+02 0.113E+02 -.129E+02 0.340E-03 0.105E-02 0.219E-03
-.290E+02 -.147E+02 -.643E+02 0.419E+02 0.226E+02 0.780E+02 -.128E+02 -.790E+01 -.137E+02 -.287E-02 0.769E-04 0.569E-03
-.386E+02 0.378E+02 0.693E+02 0.505E+02 -.436E+02 -.868E+02 -.125E+02 0.566E+01 0.172E+02 0.449E-03 0.952E-03 0.284E-02
-.211E+02 -.421E+02 -.485E+02 0.269E+02 0.536E+02 0.642E+02 -.590E+01 -.117E+02 -.157E+02 -.154E-02 -.146E-02 -.114E-02
-.474E+01 0.652E+02 0.542E+02 0.111E+02 -.777E+02 -.725E+02 -.635E+01 0.127E+02 0.182E+02 -.148E-02 -.248E-03 0.211E-02
0.309E+02 -.124E+02 0.622E+02 -.396E+02 0.208E+02 -.767E+02 0.877E+01 -.838E+01 0.147E+02 -.230E-03 -.730E-03 -.108E-02
0.103E+02 0.230E+02 -.646E+02 -.996E+01 -.322E+02 0.775E+02 -.294E+00 0.930E+01 -.127E+02 -.167E-02 -.622E-04 0.154E-03
0.712E+02 -.253E+02 0.769E+02 -.864E+02 0.321E+02 -.968E+02 0.152E+02 -.679E+01 0.198E+02 -.136E-02 0.763E-03 -.661E-03
0.532E+02 0.349E+02 -.776E+02 -.641E+02 -.414E+02 0.932E+02 0.110E+02 0.637E+01 -.155E+02 -.213E-02 0.105E-02 -.290E-03
-.806E+02 0.296E+02 0.706E+02 0.941E+02 -.355E+02 -.851E+02 -.134E+02 0.586E+01 0.144E+02 -.677E-04 -.239E-03 0.152E-03
-.538E+02 -.375E+02 -.353E+02 0.640E+02 0.467E+02 0.493E+02 -.101E+02 -.891E+01 -.142E+02 -.280E-03 -.163E-02 0.945E-03
-.198E+02 0.647E+02 0.779E+02 0.285E+02 -.798E+02 -.977E+02 -.867E+01 0.151E+02 0.198E+02 -.759E-03 -.234E-02 0.101E-02
0.424E+02 -.166E+02 0.549E+02 -.542E+02 0.229E+02 -.672E+02 0.117E+02 -.621E+01 0.125E+02 0.585E-03 -.191E-02 -.143E-02
-.321E+02 -.706E+01 -.537E+02 0.407E+02 -.420E+01 0.678E+02 -.864E+01 0.117E+02 -.138E+02 -.335E-03 -.221E-02 0.634E-03
0.487E+02 -.491E+02 0.637E+02 -.624E+02 0.585E+02 -.797E+02 0.140E+02 -.927E+01 0.157E+02 -.242E-02 -.169E-02 0.157E-02
0.615E+02 0.310E+02 -.760E+02 -.746E+02 -.381E+02 0.931E+02 0.132E+02 0.702E+01 -.171E+02 0.356E-03 -.154E-02 0.100E-02
-.428E+02 0.634E+02 0.485E+02 0.547E+02 -.758E+02 -.608E+02 -.124E+02 0.124E+02 0.120E+02 0.111E-02 -.248E-03 0.423E-03
0.132E+02 -.764E+02 -.788E+02 -.163E+02 0.901E+02 0.989E+02 0.303E+01 -.140E+02 -.198E+02 0.869E-03 0.192E-02 -.241E-02
0.197E+02 0.362E+02 0.615E+02 -.266E+02 -.484E+02 -.751E+02 0.704E+01 0.121E+02 0.135E+02 0.272E-02 0.932E-03 -.204E-02
-.334E+02 -.500E+02 0.848E+02 0.425E+02 0.606E+02 -.993E+02 -.914E+01 -.106E+02 0.143E+02 0.171E-03 -.150E-02 -.567E-03
-.880E+01 0.548E+02 -.711E+02 0.988E+01 -.685E+02 0.883E+02 -.113E+01 0.137E+02 -.173E+02 0.278E-02 -.394E-03 -.933E-03
0.332E+02 -.116E+02 0.769E+02 -.442E+02 0.129E+02 -.923E+02 0.111E+02 -.119E+01 0.155E+02 0.464E-02 -.559E-03 -.548E-03
0.406E+02 -.179E+02 -.566E+02 -.519E+02 0.232E+02 0.728E+02 0.114E+02 -.527E+01 -.161E+02 0.129E-02 -.111E-02 -.145E-02
-.546E+02 -.109E+02 -.862E+02 0.689E+02 0.108E+02 0.104E+03 -.142E+02 0.229E+00 -.179E+02 0.682E-03 0.635E-03 -.165E-03
-.330E+02 -.203E+01 0.672E+02 0.472E+02 -.602E+00 -.838E+02 -.144E+02 0.251E+01 0.167E+02 -.900E-03 -.180E-04 -.378E-03
0.813E+01 -.566E+02 -.762E+02 -.110E+02 0.682E+02 0.922E+02 0.285E+01 -.121E+02 -.157E+02 0.413E-03 0.135E-02 -.398E-03
-.103E+02 -.423E+02 0.467E+02 0.160E+02 0.536E+02 -.592E+02 -.579E+01 -.115E+02 0.125E+02 -.216E-03 0.574E-03 0.677E-03
-.183E+02 0.940E+02 -.725E+02 0.217E+02 -.108E+03 0.889E+02 -.325E+01 0.141E+02 -.162E+02 0.233E-03 -.161E-02 0.656E-03
0.359E+02 0.573E+02 0.365E+02 -.461E+02 -.647E+02 -.498E+02 0.103E+02 0.739E+01 0.134E+02 0.167E-02 0.594E-03 0.515E-03
0.268E+02 -.227E+02 -.729E+02 -.340E+02 0.349E+02 0.886E+02 0.754E+01 -.123E+02 -.156E+02 -.486E-03 0.265E-04 -.556E-04
-.527E+02 -.802E+00 -.360E+02 0.653E+02 -.810E+01 0.527E+02 -.126E+02 0.898E+01 -.167E+02 0.616E-03 0.297E-03 -.161E-03
-.370E+01 -.547E+02 0.932E+02 0.122E+02 0.588E+02 -.107E+03 -.879E+01 -.421E+01 0.135E+02 0.137E-02 -.709E-04 0.178E-02
0.170E+02 -.156E+02 -.373E+02 -.215E+02 0.251E+02 0.479E+02 0.449E+01 -.967E+01 -.104E+02 -.543E-03 -.124E-02 -.182E-02
-.252E+02 0.273E+02 0.854E+02 0.318E+02 -.366E+02 -.102E+03 -.651E+01 0.923E+01 0.171E+02 0.358E-02 -.269E-02 0.144E-03
0.769E+01 -.494E+02 0.535E+02 -.107E+02 0.636E+02 -.707E+02 0.293E+01 -.141E+02 0.173E+02 -.167E-02 -.174E-02 -.315E-02
0.329E+02 0.493E+02 -.403E+02 -.390E+02 -.616E+02 0.556E+02 0.616E+01 0.123E+02 -.153E+02 0.994E-03 0.858E-03 0.202E-02
0.619E+02 -.370E+02 0.680E+02 -.744E+02 0.470E+02 -.815E+02 0.129E+02 -.979E+01 0.132E+02 0.183E-02 -.774E-03 0.185E-03
-.374E+02 -.513E+01 -.855E+02 0.504E+02 0.904E+01 0.103E+03 -.132E+02 -.386E+01 -.173E+02 0.228E-03 -.856E-03 0.577E-03
-.204E+02 0.331E+02 0.650E+02 0.349E+02 -.381E+02 -.838E+02 -.145E+02 0.511E+01 0.187E+02 -.615E-03 0.158E-03 0.183E-02
0.505E+02 -.116E+02 -.465E+02 -.588E+02 0.218E+02 0.575E+02 0.810E+01 -.103E+02 -.108E+02 0.524E-04 0.915E-03 0.396E-04
-.292E+02 0.535E+02 0.600E+02 0.341E+02 -.651E+02 -.754E+02 -.472E+01 0.113E+02 0.155E+02 -.407E-03 0.127E-02 -.850E-03
0.129E+02 -.397E+02 0.684E+02 -.145E+02 0.524E+02 -.847E+02 0.162E+01 -.127E+02 0.162E+02 -.693E-03 -.609E-03 0.135E-02
0.184E+02 0.470E+02 -.777E+02 -.258E+02 -.588E+02 0.943E+02 0.738E+01 0.116E+02 -.166E+02 -.377E-03 0.153E-02 -.774E-03
0.369E+02 -.299E+02 0.573E+02 -.491E+02 0.390E+02 -.709E+02 0.124E+02 -.913E+01 0.133E+02 -.133E-02 0.382E-04 0.148E-02
0.433E+02 0.495E+02 -.563E+02 -.553E+02 -.603E+02 0.694E+02 0.121E+02 0.108E+02 -.131E+02 -.962E-03 0.792E-03 0.107E-02
-.541E+02 -.907E+01 -.840E+02 0.665E+02 0.145E+02 0.100E+03 -.125E+02 -.536E+01 -.164E+02 -.783E-03 -.123E-02 0.189E-03
-.441E+02 0.401E+02 0.728E+02 0.585E+02 -.439E+02 -.916E+02 -.144E+02 0.370E+01 0.187E+02 -.783E-03 0.589E-03 0.488E-03
-.338E+02 -.156E+02 -.101E+03 0.392E+02 0.271E+02 0.120E+03 -.536E+01 -.116E+02 -.191E+02 -.117E-02 0.145E-02 -.252E-02
-.726E+01 0.521E+02 0.713E+02 0.895E+01 -.634E+02 -.874E+02 -.167E+01 0.113E+02 0.162E+02 0.110E-02 0.932E-03 0.591E-03
0.842E+01 -.326E+02 0.659E+02 -.993E+01 0.451E+02 -.811E+02 0.148E+01 -.124E+02 0.153E+02 0.232E-03 0.828E-03 -.215E-02
-.155E+02 0.321E+02 -.679E+02 0.185E+02 -.427E+02 0.821E+02 -.293E+01 0.108E+02 -.140E+02 0.121E-02 0.530E-03 -.101E-02
0.397E+02 -.279E+02 0.631E+02 -.545E+02 0.350E+02 -.804E+02 0.147E+02 -.699E+01 0.173E+02 0.943E-03 0.208E-02 -.897E-03
0.423E+02 0.291E+02 -.813E+02 -.559E+02 -.356E+02 0.980E+02 0.137E+02 0.641E+01 -.166E+02 0.807E-03 0.107E-02 -.401E-03
-.470E+02 -.355E+02 -.735E+02 0.615E+02 0.449E+02 0.896E+02 -.146E+02 -.946E+01 -.160E+02 0.543E-03 -.215E-03 0.846E-03
-.106E+02 0.432E+02 0.646E+02 0.233E+02 -.531E+02 -.787E+02 -.126E+02 0.997E+01 0.143E+02 -.162E-02 0.199E-03 0.676E-03
-.205E+01 -.430E+02 -.669E+02 0.432E+01 0.552E+02 0.835E+02 -.220E+01 -.119E+02 -.166E+02 -.107E-02 -.256E-03 0.164E-02
-.190E+02 0.441E+02 0.821E+02 0.207E+02 -.584E+02 -.100E+03 -.173E+01 0.144E+02 0.181E+02 -.170E-03 -.341E-03 0.147E-02
0.157E+02 -.471E+02 0.654E+02 -.190E+02 0.585E+02 -.811E+02 0.319E+01 -.112E+02 0.160E+02 -.655E-03 -.221E-02 -.569E-03
-.385E+02 0.106E+01 -.483E+02 0.466E+02 -.142E+02 0.636E+02 -.820E+01 0.132E+02 -.153E+02 0.182E-03 -.457E-04 0.155E-02
0.348E+02 -.417E+02 0.561E+02 -.468E+02 0.468E+02 -.706E+02 0.121E+02 -.495E+01 0.143E+02 -.149E-02 -.825E-03 0.260E-02
0.379E+02 -.686E+01 -.632E+02 -.497E+02 0.537E+01 0.782E+02 0.116E+02 0.146E+01 -.152E+02 0.163E-02 -.115E-02 0.259E-02
-.444E+02 -.361E+02 -.619E+02 0.576E+02 0.494E+02 0.741E+02 -.132E+02 -.134E+02 -.121E+02 0.775E-03 0.110E-02 -.253E-02
-.113E+02 0.511E+02 0.506E+02 0.232E+02 -.628E+02 -.626E+02 -.117E+02 0.118E+02 0.121E+02 -.187E-02 -.162E-03 -.261E-02
-.131E+02 -.645E+02 -.749E+02 0.130E+02 0.776E+02 0.931E+02 0.122E+00 -.131E+02 -.182E+02 0.216E-02 0.266E-02 -.200E-03
-.572E+02 0.338E+02 0.404E+02 0.651E+02 -.442E+02 -.540E+02 -.795E+01 0.104E+02 0.136E+02 -.914E-03 0.384E-02 -.201E-02
-.235E+02 -.557E+02 0.887E+02 0.274E+02 0.688E+02 -.105E+03 -.398E+01 -.132E+02 0.166E+02 0.181E-02 0.110E-02 0.316E-02
0.173E+01 0.562E+02 -.743E+02 -.763E+01 -.678E+02 0.913E+02 0.591E+01 0.119E+02 -.169E+02 0.300E-03 -.103E-03 -.410E-02
0.336E+02 -.358E+02 0.618E+02 -.456E+02 0.436E+02 -.744E+02 0.121E+02 -.774E+01 0.125E+02 -.271E-02 0.693E-03 0.156E-02
0.311E+02 0.310E+02 -.557E+02 -.429E+02 -.380E+02 0.708E+02 0.119E+02 0.687E+01 -.150E+02 0.342E-02 0.989E-03 -.356E-03
-.905E+02 -.391E+02 -.705E+02 0.105E+03 0.460E+02 0.853E+02 -.148E+02 -.670E+01 -.146E+02 0.143E-02 0.136E-02 -.405E-02
-.486E+02 -.116E+02 0.653E+02 0.604E+02 0.122E+02 -.811E+02 -.120E+02 -.690E+00 0.156E+02 0.296E-02 0.139E-02 -.239E-02
-.428E+01 -.537E+02 -.767E+02 0.321E+01 0.652E+02 0.915E+02 0.105E+01 -.117E+02 -.146E+02 0.150E-02 0.145E-02 -.103E-02
-.330E+02 -.259E+02 0.407E+02 0.394E+02 0.355E+02 -.518E+02 -.636E+01 -.981E+01 0.108E+02 0.133E-02 0.187E-02 -.110E-02
-.178E+02 0.993E+02 -.732E+02 0.196E+02 -.114E+03 0.903E+02 -.166E+01 0.147E+02 -.171E+02 -.503E-03 0.576E-03 0.226E-02
0.319E+02 0.238E+02 0.509E+02 -.436E+02 -.233E+02 -.644E+02 0.120E+02 -.486E+00 0.135E+02 -.102E-02 0.124E-03 -.601E-04
0.200E+02 -.154E+02 -.776E+02 -.287E+02 0.275E+02 0.933E+02 0.868E+01 -.122E+02 -.158E+02 0.303E-03 -.363E-03 -.404E-03
-.581E+02 -.111E+02 -.525E+02 0.704E+02 0.578E+01 0.705E+02 -.126E+02 0.539E+01 -.178E+02 0.171E-04 0.808E-03 0.122E-02
-.272E+02 -.447E+02 0.102E+03 0.374E+02 0.473E+02 -.117E+03 -.104E+02 -.266E+01 0.157E+02 0.614E-03 -.226E-03 0.176E-02
-.163E+02 -.356E+02 -.543E+02 0.189E+02 0.465E+02 0.685E+02 -.254E+01 -.106E+02 -.143E+02 0.352E-02 -.397E-02 0.311E-02
-.279E+02 0.455E+02 0.759E+02 0.308E+02 -.569E+02 -.912E+02 -.308E+01 0.116E+02 0.149E+02 0.854E-03 -.547E-02 -.288E-03
0.120E+02 -.405E+02 0.665E+02 -.167E+02 0.517E+02 -.817E+02 0.464E+01 -.110E+02 0.154E+02 0.249E-02 -.236E-02 -.996E-03
-.399E+01 0.445E+02 -.561E+02 0.161E+00 -.568E+02 0.718E+02 0.392E+01 0.121E+02 -.159E+02 0.182E-02 -.217E-02 0.157E-02
0.399E+02 -.238E+02 0.668E+02 -.528E+02 0.304E+02 -.791E+02 0.124E+02 -.669E+01 0.125E+02 0.253E-02 -.271E-02 -.153E-02
0.354E+02 0.309E+02 -.470E+02 -.484E+02 -.393E+02 0.606E+02 0.129E+02 0.858E+01 -.137E+02 0.237E-02 -.343E-02 0.166E-02
-.628E+02 -.118E+01 -.796E+02 0.766E+02 0.510E+01 0.965E+02 -.138E+02 -.383E+01 -.167E+02 0.170E-02 -.139E-02 -.317E-02
-.588E+02 0.310E+02 0.756E+02 0.737E+02 -.372E+02 -.932E+02 -.148E+02 0.618E+01 0.174E+02 0.391E-02 -.232E-02 -.724E-03
0.296E+02 -.189E+02 -.610E+02 -.388E+02 0.306E+02 0.737E+02 0.924E+01 -.117E+02 -.126E+02 0.208E-02 -.509E-03 -.959E-03
-.237E+02 0.457E+02 0.559E+02 0.282E+02 -.570E+02 -.707E+02 -.458E+01 0.112E+02 0.148E+02 0.919E-03 0.529E-04 0.943E-03
0.196E+01 -.427E+02 0.736E+02 -.471E+01 0.563E+02 -.914E+02 0.283E+01 -.134E+02 0.179E+02 0.237E-02 -.208E-02 -.120E-02
0.358E+02 0.237E+02 -.100E+03 -.437E+02 -.337E+02 0.117E+03 0.785E+01 0.991E+01 -.168E+02 0.119E-02 0.792E-03 0.713E-03
0.314E+02 -.394E+02 0.488E+02 -.431E+02 0.501E+02 -.611E+02 0.116E+02 -.105E+02 0.126E+02 0.237E-02 0.154E-03 -.436E-03
0.301E+02 0.446E+02 -.708E+02 -.427E+02 -.562E+02 0.832E+02 0.126E+02 0.118E+02 -.124E+02 0.151E-02 -.220E-03 0.107E-02
-.507E+02 -.254E+02 -.735E+02 0.629E+02 0.331E+02 0.888E+02 -.124E+02 -.765E+01 -.151E+02 0.233E-02 -.185E-02 0.213E-02
-.445E+02 0.352E+02 0.557E+02 0.568E+02 -.413E+02 -.700E+02 -.125E+02 0.605E+01 0.141E+02 0.255E-02 -.122E-02 0.149E-02
-.515E+02 -.318E+02 -.427E+02 0.584E+02 0.431E+02 0.574E+02 -.687E+01 -.116E+02 -.145E+02 0.235E-02 0.210E-02 -.184E-02
-.256E+02 0.418E+02 0.699E+02 0.288E+02 -.530E+02 -.853E+02 -.326E+01 0.111E+02 0.156E+02 0.757E-03 0.112E-02 -.364E-03
0.169E+02 -.174E+02 0.723E+02 -.266E+02 0.263E+02 -.891E+02 0.951E+01 -.881E+01 0.171E+02 0.166E-02 0.830E-03 -.206E-02
0.322E+02 0.506E+01 -.700E+02 -.444E+02 -.105E+02 0.860E+02 0.120E+02 0.552E+01 -.160E+02 0.850E-03 0.213E-02 -.175E-02
0.339E+02 -.313E+02 0.495E+02 -.449E+02 0.394E+02 -.622E+02 0.110E+02 -.808E+01 0.128E+02 -.110E-02 0.198E-02 0.619E-03
0.219E+02 0.387E+02 -.532E+02 -.331E+02 -.483E+02 0.650E+02 0.113E+02 0.946E+01 -.118E+02 0.240E-02 0.204E-02 0.976E-04
-.600E+02 -.220E+02 -.728E+02 0.736E+02 0.278E+02 0.895E+02 -.138E+02 -.592E+01 -.167E+02 0.272E-02 -.412E-03 -.111E-04
-.484E+02 0.270E+02 0.734E+02 0.617E+02 -.332E+02 -.885E+02 -.130E+02 0.613E+01 0.151E+02 0.566E-03 0.328E-03 -.104E-02
-.147E+02 -.507E+02 -.821E+02 0.161E+02 0.643E+02 0.995E+02 -.137E+01 -.134E+02 -.175E+02 0.102E-02 0.150E-03 0.103E-02
-.282E+02 0.610E+02 0.681E+02 0.361E+02 -.753E+02 -.870E+02 -.791E+01 0.145E+02 0.189E+02 0.113E-03 0.487E-03 0.161E-02
-.244E+00 -.606E+02 0.678E+02 -.131E+01 0.736E+02 -.859E+02 0.153E+01 -.129E+02 0.183E+02 0.112E-02 -.454E-03 -.192E-02
-.140E+02 0.469E+01 -.558E+02 0.170E+02 -.163E+02 0.712E+02 -.302E+01 0.116E+02 -.153E+02 -.669E-03 0.965E-04 0.677E-03
0.404E+02 -.903E+02 0.607E+02 -.508E+02 0.106E+03 -.746E+02 0.109E+02 -.156E+02 0.136E+02 -.102E-02 -.575E-03 0.262E-02
0.375E+02 0.113E+02 -.609E+02 -.498E+02 -.163E+02 0.740E+02 0.122E+02 0.493E+01 -.132E+02 0.244E-02 -.202E-03 0.327E-02
-.853E+02 0.578E+02 0.493E+02 0.992E+02 -.684E+02 -.612E+02 -.139E+02 0.105E+02 0.119E+02 0.893E-03 0.199E-02 -.960E-03
0.393E+01 -.130E+02 0.191E+02 -.590E+01 0.162E+02 -.185E+02 0.172E+01 -.289E+01 -.806E+00 -.188E-02 0.617E-03 -.139E-02
-.135E+01 -.155E+02 0.134E+02 0.481E+01 0.174E+02 -.127E+02 -.303E+01 -.183E+01 -.916E+00 -.349E-03 -.196E-03 0.763E-03
0.120E+02 0.105E+02 -.183E+02 -.140E+02 -.140E+02 0.176E+02 0.187E+01 0.332E+01 0.891E+00 -.227E-02 0.443E-03 0.135E-03
-.146E+00 0.118E+02 -.198E+02 -.794E+00 -.160E+02 0.196E+02 0.128E+01 0.376E+01 0.989E+00 -.106E-02 -.212E-04 -.110E-03
0.642E+01 0.127E+02 -.253E+02 -.687E+01 -.169E+02 0.254E+02 0.588E+00 0.374E+01 0.362E+00 -.113E-02 -.456E-03 -.111E-02
-.125E+01 -.917E+01 0.213E+02 0.489E+01 0.111E+02 -.207E+02 -.336E+01 -.195E+01 -.121E+01 0.234E-03 -.282E-03 0.144E-02
0.285E+00 -.796E+01 -.167E+02 0.742E+00 0.119E+02 0.167E+02 -.109E+01 -.357E+01 0.581E+00 0.878E-04 -.113E-02 0.181E-03
-.623E+01 -.104E+02 0.183E+02 0.949E+01 0.129E+02 -.173E+02 -.305E+01 -.214E+01 -.108E+01 0.591E-04 -.390E-03 0.127E-02
-.691E+01 0.106E+02 -.221E+02 0.574E+01 -.137E+02 0.222E+02 0.165E+01 0.411E+01 0.174E+00 -.511E-03 0.224E-03 -.831E-03
0.490E+01 0.360E+02 -.406E+01 -.529E+01 -.413E+02 0.598E+01 0.142E+00 0.505E+01 -.200E+01 -.231E-03 0.609E-04 -.335E-03
0.447E+02 -.634E+01 -.614E+01 -.502E+02 0.662E+01 0.788E+01 0.518E+01 -.987E-01 -.183E+01 0.349E-04 -.105E-03 0.242E-03
0.699E+01 -.425E+02 0.487E+01 -.729E+01 0.479E+02 -.647E+01 0.226E+00 -.515E+01 0.169E+01 -.501E-03 0.698E-04 0.825E-04
0.114E+02 -.384E+02 0.959E+01 -.124E+02 0.440E+02 -.120E+02 0.946E+00 -.502E+01 0.225E+01 -.214E-03 -.326E-03 0.103E-03
0.203E+02 -.349E+02 0.136E+02 -.220E+02 0.400E+02 -.164E+02 0.140E+01 -.469E+01 0.266E+01 -.149E-03 -.170E-03 -.995E-04
0.430E+02 -.703E+01 -.532E+01 -.484E+02 0.738E+01 0.735E+01 0.507E+01 -.153E+00 -.207E+01 0.223E-03 -.101E-03 0.256E-03
-.107E+02 0.397E+02 0.121E+02 0.117E+02 -.452E+02 -.143E+02 -.880E+00 0.500E+01 0.226E+01 0.721E-04 -.654E-03 -.328E-03
0.438E+02 -.205E+01 -.231E+01 -.491E+02 0.188E+01 0.372E+01 0.516E+01 0.259E+00 -.155E+01 0.268E-03 -.412E-04 0.301E-03
0.131E+02 -.327E+02 0.968E+01 -.138E+02 0.366E+02 -.114E+02 0.730E+00 -.444E+01 0.222E+01 -.621E-04 0.106E-04 -.271E-04
-.156E+02 0.565E-01 0.357E+02 0.186E+02 -.449E+00 -.399E+02 -.319E+01 0.555E+00 0.422E+01 -.540E-03 0.152E-03 -.146E-03
0.327E+01 0.129E+02 0.341E+02 -.358E+01 -.160E+02 -.386E+02 0.388E+00 0.322E+01 0.435E+01 -.643E-04 -.501E-04 0.324E-03
-.127E+02 0.690E+00 -.365E+02 0.158E+02 -.503E+00 0.408E+02 -.319E+01 -.288E+00 -.427E+01 -.331E-03 0.216E-03 0.153E-03
-.171E+02 -.880E+01 -.342E+02 0.200E+02 0.988E+01 0.379E+02 -.316E+01 -.126E+01 -.389E+01 -.270E-03 -.127E-03 -.108E-03
-.169E+02 -.129E+02 -.332E+02 0.202E+02 0.147E+02 0.369E+02 -.339E+01 -.191E+01 -.368E+01 -.217E-03 0.214E-04 -.273E-03
0.516E+01 0.146E+02 0.360E+02 -.571E+01 -.175E+02 -.401E+02 0.656E+00 0.310E+01 0.418E+01 0.194E-04 -.299E-04 0.398E-03
0.167E+02 0.655E+01 -.330E+02 -.197E+02 -.769E+01 0.369E+02 0.332E+01 0.129E+01 -.397E+01 -.364E-03 -.200E-03 0.349E-03
-.199E+01 0.137E+02 0.398E+02 0.227E+01 -.168E+02 -.446E+02 -.209E+00 0.299E+01 0.462E+01 -.119E-04 0.151E-04 0.498E-03
-.172E+02 -.883E+01 -.339E+02 0.199E+02 0.101E+02 0.372E+02 -.321E+01 -.150E+01 -.372E+01 -.983E-05 0.636E-04 -.611E-04
-----------------------------------------------------------------------------------------------
-.252E+01 0.108E+02 -.328E+01 0.177E-11 0.171E-12 -.164E-11 0.252E+01 -.108E+02 0.326E+01 0.225E-02 -.211E-03 -.782E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43948 1.30609 0.15629 0.170321 0.109308 -0.283613
4.06516 1.03022 5.51962 0.096285 -0.344976 -0.235663
1.11552 3.90423 1.86291 -0.316636 0.093895 -0.029715
3.59450 3.46638 3.63590 -0.120760 -0.219754 -0.086408
1.68660 1.32903 7.48119 -0.145574 0.093909 -0.075107
3.91113 0.78447 13.08715 0.317639 -0.185924 -0.351612
0.97865 3.90565 9.21886 -0.037467 0.176699 -0.070999
3.41717 3.42622 11.07743 -0.373354 -0.103324 -0.181855
1.61147 6.36467 -0.05556 0.184406 0.285211 0.207440
4.08240 5.98846 5.33417 0.105046 0.118591 0.207397
0.97169 8.77160 1.82688 0.428634 -0.068501 -0.152150
3.47209 8.37845 3.49777 0.043436 0.038919 0.113082
1.42586 6.37613 7.31406 0.218347 0.245457 0.015923
4.03022 5.93403 12.76083 -0.023000 0.122863 0.018867
0.89315 8.75918 9.15052 0.057769 -0.297667 0.363100
3.40796 8.31591 10.91570 -0.113316 0.215328 0.154152
1.39330 11.26280 0.02794 0.240355 0.204883 -0.023954
4.06221 10.82793 5.37221 -0.040768 -0.012986 0.173471
0.81271 13.64931 1.98371 -0.094669 -0.165054 -0.300010
3.43045 13.26163 3.62995 -0.112854 0.018357 0.083919
1.44296 11.24845 7.38292 0.175285 0.097604 0.017026
3.99537 10.76246 12.74521 -0.083289 0.109007 0.006190
1.11389 13.67116 9.32676 -0.164915 0.294340 0.131431
3.61739 13.16652 11.03239 -0.136365 -0.328656 0.258325
6.43431 1.37499 0.16422 0.209624 0.169736 -0.300811
8.88386 1.05240 5.55385 0.123654 -0.045812 -0.005883
6.03706 3.99133 1.78563 -0.190257 0.223782 -0.234788
8.43401 3.51467 3.69435 -0.084050 -0.041573 0.056504
6.47728 1.46833 7.38967 0.090818 0.499167 -0.234126
8.78861 0.81371 13.00769 0.158375 -0.051413 0.097527
5.88619 3.98106 9.19643 -0.157255 0.191075 -0.421819
8.27540 3.51040 11.09273 -0.310649 -0.184829 -0.234745
6.43147 6.45050 14.53870 0.045026 -0.053190 0.038888
8.93712 5.93134 5.51256 0.097557 0.068410 0.219212
5.82135 8.84061 1.64318 0.117359 -0.108913 0.025443
8.37232 8.36148 3.68772 -0.374382 -0.210626 0.008676
6.41273 6.38151 7.22356 0.329720 -0.024478 -0.052346
8.97724 5.92474 12.87702 -0.001055 -0.016940 -0.019730
5.90269 8.77817 9.12271 -0.211024 -0.143302 0.222355
8.31729 8.33182 11.02109 -0.303025 0.077666 0.102649
6.37938 11.30776 -0.06180 0.057334 0.050549 -0.115137
8.83544 10.81848 5.51950 -0.049581 0.183791 -0.010151
5.80970 13.69905 1.87933 -0.014112 0.155554 -0.228240
8.22318 13.30001 3.74315 -0.100187 -0.226061 -0.107928
6.42964 11.24396 7.32797 0.185690 -0.259427 -0.193839
8.77966 10.78117 12.82891 0.090842 0.087791 0.016415
5.95948 13.71532 9.16830 -0.109090 0.212618 0.151756
8.44475 13.20763 11.00802 0.087208 -0.395734 0.448653
11.25834 1.36508 0.11016 0.333393 0.196090 -0.204189
13.75676 0.87677 5.55183 0.289635 -0.156624 -0.078400
10.95621 3.86716 1.88308 -0.107395 -0.072371 -0.168292
13.38729 3.41638 3.75468 -0.161028 -0.144374 -0.242800
11.37542 1.54176 7.38623 0.057672 0.365603 0.066098
13.68240 0.87547 13.01768 0.240748 -0.202898 -0.111967
10.76881 4.02457 9.25625 0.115830 0.266791 -0.003173
13.19729 3.61166 11.10755 -0.277060 -0.347797 -0.233907
11.39725 6.37517 0.04665 0.170484 -0.248307 0.087947
13.72360 5.86984 5.58088 0.120870 -0.365045 0.161842
10.82304 8.83549 1.86542 -0.074057 -0.009994 0.037919
13.25222 8.31706 3.71677 0.176807 -0.051369 -0.068818
11.27503 6.44329 7.36038 0.119302 -0.412795 -0.006822
13.84294 5.97836 12.92376 0.379907 0.114855 -0.103056
10.75548 8.84785 9.18115 -0.061121 -0.212056 0.217795
13.18851 8.36676 11.02811 0.246742 0.026582 -0.036730
11.16808 11.29828 0.00263 -0.175399 0.045111 -0.340090
13.70582 10.76629 5.56323 -0.009975 0.121218 -0.007660
10.57037 13.68249 1.86428 -0.131774 -0.190809 -0.100271
13.01038 13.20408 3.75371 0.025217 0.161167 -0.182851
11.27652 11.26812 7.36613 0.133821 -0.024700 -0.179504
13.77170 10.83809 12.76793 0.379735 -0.031303 0.122045
10.86828 13.73498 9.14571 0.081627 0.074101 0.162696
13.35628 13.25822 11.00319 0.168944 -0.383075 0.316073
1.09902 0.43199 1.46796 -0.128804 -0.032737 0.076102
3.82501 1.96584 4.21710 -0.001375 0.129605 -0.020747
1.32149 2.85594 0.63749 0.076432 -0.241724 -0.215981
3.81846 4.44576 4.90341 0.016998 0.084548 0.088157
4.51414 3.74924 2.32087 0.100839 0.036651 0.014683
2.05844 3.59173 3.13512 0.219083 -0.070859 0.122377
3.20642 1.38185 6.85620 0.043931 0.204576 -0.012660
1.69353 0.37571 8.81900 0.006245 -0.066739 -0.010132
1.24885 2.80106 8.04593 -0.008582 -0.135243 -0.120531
3.79587 4.38436 12.33540 0.040320 0.022609 0.078939
4.41408 3.57307 9.77963 0.140762 0.093654 -0.001860
1.92319 3.80238 10.52708 0.195049 0.025981 0.041693
2.94826 0.87631 -0.32431 -0.285807 0.066895 0.188832
0.48813 1.09685 13.56122 -0.010973 0.024404 0.003314
1.45668 5.35199 1.20715 -0.098985 -0.031923 0.068529
3.91033 6.87623 3.96413 -0.067502 0.105438 -0.142096
1.21027 7.83855 0.51511 -0.006297 -0.122899 0.120206
3.70468 9.32906 4.82158 -0.006376 -0.157304 -0.179634
4.25571 8.86430 2.14662 -0.123336 -0.010862 0.053367
1.91014 8.34218 3.08256 -0.027255 0.076637 0.166438
0.54875 5.86581 6.05549 -0.132599 0.053243 -0.307743
1.30496 5.35584 8.56767 -0.137677 -0.323532 0.121948
3.77317 6.82597 11.42234 0.045303 -0.402238 0.297602
0.82161 7.79468 7.86088 -0.012653 -0.109398 -0.074523
3.54646 9.28210 12.23392 -0.028564 -0.181678 -0.058756
4.35989 8.74461 9.66550 0.204917 -0.026589 -0.167362
1.88729 8.26945 10.35047 -0.043597 0.114546 -0.095707
3.12862 6.34469 14.06464 -0.002137 -0.038386 -0.003205
0.67306 6.03743 13.40465 -0.514632 -0.129258 -0.313371
1.32277 10.27519 1.32205 -0.044238 -0.136924 0.041850
3.90454 11.76069 4.03983 0.030390 0.208011 -0.127945
0.85180 12.69257 0.65465 0.013747 0.055853 0.261078
3.72971 14.25247 4.91072 0.004872 0.134026 0.116454
4.23755 13.63506 2.28086 -0.005405 0.026836 -0.105568
1.84539 13.29204 3.20113 0.181385 -0.117069 0.133205
0.50908 10.85855 6.10236 -0.006589 -0.013017 -0.063858
1.40378 10.19154 8.61898 0.052063 0.326588 -0.213389
4.02518 11.63070 11.34741 0.051037 -0.054683 -0.037322
0.98169 12.66468 8.06413 -0.075328 0.075124 0.273328
3.96685 13.98946 12.40693 0.029831 0.397116 0.231420
4.43287 13.66081 9.73295 0.232792 0.110810 -0.332060
2.03336 13.23865 10.61098 0.095707 -0.138695 -0.013749
0.54553 10.72874 13.46309 -0.566024 -0.082399 -0.298773
6.06111 0.52638 1.47441 -0.064528 -0.303370 0.327812
8.49391 2.00186 4.28834 0.080465 -0.105942 -0.074305
6.45607 2.93408 0.62673 0.001618 -0.097070 -0.135158
8.71139 4.41407 5.01237 -0.042438 -0.082197 -0.118998
9.42505 3.72200 2.42352 0.060520 0.098365 0.032787
6.95809 3.88147 3.11490 0.061366 -0.047836 0.043355
8.00774 1.26073 6.90656 0.130395 0.142470 -0.060591
5.60294 1.17431 6.04051 -0.073219 -0.126893 0.003378
6.16412 0.50955 8.64304 0.011202 -0.483343 0.319523
6.31415 2.97270 7.98753 -0.070105 -0.219222 -0.037822
8.71333 4.39561 12.38206 0.124744 0.309444 0.135829
9.30906 3.59402 9.82267 0.040568 0.013068 0.060812
6.84965 4.05847 10.48481 0.345412 -0.058144 0.162409
7.89535 0.88300 -0.34825 -0.031535 0.072453 0.023283
5.40298 1.18916 13.63516 -0.279212 -0.096023 -0.177974
6.13324 5.45986 1.07382 -0.030555 -0.218177 0.227521
8.82354 6.88478 4.21582 0.078908 -0.064873 0.133850
6.05348 7.96088 0.27459 -0.110127 0.054326 0.052876
8.46094 9.32944 5.00282 0.068108 0.017543 -0.034065
9.30170 8.84394 2.45005 0.387497 0.131593 -0.351411
7.98993 6.25517 6.80749 -0.116942 0.057863 0.069413
5.64900 6.07466 5.82161 0.013702 0.035481 -0.091872
5.93320 5.43772 8.45349 -0.190811 -0.185705 0.128194
8.76139 6.87069 11.56246 0.105030 -0.314286 0.144820
6.10606 7.88337 7.77772 0.021181 -0.011458 -0.044776
8.36567 9.29094 12.34149 -0.036039 -0.197177 -0.089365
9.24515 8.80425 9.77962 0.184058 0.021164 -0.208857
6.81161 8.29333 10.38380 0.105760 0.040003 0.057195
7.99725 6.32605 14.11435 -0.075622 0.088422 0.074768
5.58166 6.09639 13.20891 -0.057863 -0.152825 -0.056787
6.24040 10.36495 1.25300 0.083403 -0.117017 0.079182
8.57493 11.79615 4.24634 0.023791 -0.012641 0.055260
6.04102 12.80244 0.52056 -0.027827 0.079616 0.200221
8.61462 14.27311 4.98122 -0.026836 0.116835 0.221429
9.04601 13.66348 2.40166 0.019787 0.085998 0.018335
6.66227 13.34035 3.22708 0.141383 -0.047764 0.097699
7.96981 11.25231 6.82415 -0.040850 -0.122563 0.180531
5.58167 10.79159 6.00038 0.118810 0.065405 0.106219
6.22065 10.28992 8.63088 0.070906 0.272370 -0.082524
8.66035 11.66085 11.46105 0.016680 0.067918 -0.127187
6.10088 12.74494 7.86598 -0.059202 0.182193 0.208673
8.80942 14.03006 12.36580 -0.050384 0.065048 0.044669
9.36730 13.59624 9.74270 0.115364 0.143989 -0.255741
6.92407 13.42684 10.45894 -0.207722 -0.037512 -0.228251
7.87227 11.35825 14.04693 0.042063 -0.101854 0.078476
5.48482 10.74422 13.41956 0.133743 0.017156 0.126882
10.91224 0.47504 1.41429 -0.058603 -0.055311 0.036994
13.76348 1.92655 4.28958 -0.035855 0.010760 0.002166
11.20036 2.91465 0.58688 -0.050999 -0.110129 -0.063028
13.40940 4.36296 5.06546 0.016241 0.166423 0.090773
14.33380 3.85739 2.49416 0.187682 0.059154 -0.082954
11.87320 3.47316 3.15255 0.157579 -0.110432 0.061929
12.89943 1.38773 6.84016 -0.177929 0.174431 0.159605
10.41654 1.30716 6.08309 -0.290379 -0.130347 -0.184482
11.09889 0.53019 8.63031 -0.018469 -0.259119 0.152461
11.21670 3.01791 8.06544 0.019303 -0.247716 -0.280568
13.56847 4.46055 12.43659 0.101723 -0.094457 0.068720
14.18889 3.77335 9.81335 0.306669 0.039270 -0.114017
11.74317 4.11418 10.55206 0.002626 -0.127860 -0.015542
12.77615 0.98535 -0.36351 -0.332833 0.105877 0.230875
10.31047 1.16518 13.52120 -0.151312 -0.056903 -0.092021
11.23692 5.36514 1.32146 0.013698 0.225211 -0.089928
13.55572 6.82698 4.28611 -0.133844 0.253918 -0.297572
11.00055 7.84601 0.58494 -0.059795 0.182838 0.170357
13.39415 9.27576 5.02451 0.090095 -0.170342 -0.176061
14.20680 8.71007 2.44143 -0.518899 -0.094592 0.236678
11.74677 8.37850 3.12523 -0.116374 0.161702 -0.094134
12.83277 6.25825 6.89758 -0.049217 0.090770 0.077187
10.46121 6.04947 6.02738 0.087075 0.061269 -0.099193
10.79926 5.51755 8.60702 -0.002057 -0.066431 0.022722
13.61563 6.91314 11.60944 -0.088963 -0.086603 0.012091
10.95277 7.95966 7.83014 0.076429 0.177533 0.093715
13.28351 9.36255 12.30794 -0.095835 -0.088635 0.102441
14.13723 8.83116 9.79380 -0.147778 0.134784 0.195643
11.68886 8.32680 10.41229 -0.052234 0.112916 -0.037801
12.93392 6.36564 14.21130 -0.213185 0.074002 0.224962
10.48414 6.00588 13.48595 -0.214587 -0.071883 -0.243929
11.16753 10.32175 1.30523 0.027871 -0.266686 0.163662
13.43175 11.73282 4.28394 -0.040753 -0.080961 0.128001
10.62167 12.74460 0.54050 -0.150859 0.141428 0.205715
13.06010 14.22030 5.00850 -0.112899 0.116226 -0.008976
14.03269 13.61790 2.56213 -0.062084 0.018572 0.096330
11.52326 13.20304 3.09168 0.094453 -0.130137 -0.005680
12.81660 11.14951 6.86262 -0.178544 -0.110348 0.101247
10.36590 10.88651 6.06512 0.225165 -0.056314 0.077525
11.05157 10.36874 8.70676 0.036108 0.196818 -0.117726
13.76944 11.71557 11.36745 -0.039793 0.245537 -0.037916
11.03230 12.80484 7.82565 -0.023690 0.051299 0.162046
13.56662 14.07919 12.39713 -0.019847 0.030594 0.151465
14.31281 13.86013 9.86165 0.428557 0.294975 -0.295168
11.84534 13.37091 10.41426 -0.111182 -0.016305 -0.194988
10.27654 10.76235 13.46150 0.060139 -0.082452 0.046233
0.73613 0.48553 6.13969 -0.254927 0.274124 -0.220962
3.13748 1.72560 11.71654 0.427600 0.129555 -0.216935
3.13456 6.72428 6.72853 -0.091772 -0.199499 0.171282
3.07896 11.63666 6.68756 0.339481 -0.515862 0.749108
3.00057 11.67086 13.99663 0.137351 -0.431738 0.544770
7.95775 1.80995 11.71291 0.275177 0.028530 -0.610716
6.72178 8.00981 2.99141 -0.068510 0.378136 0.602259
12.95920 1.86124 11.64158 0.209818 0.358681 -0.060717
12.78618 11.69090 14.03838 0.478997 1.004802 0.290510
0.70245 14.19509 6.55259 -0.252069 -0.189646 -0.085982
2.11014 1.75365 12.09590 -0.330953 0.180695 -0.084722
3.08154 7.76308 6.37611 -0.080178 0.271713 0.093168
2.87608 12.60239 6.23559 -0.133823 0.563929 -0.120052
2.70366 12.56957 13.46274 -0.218522 0.427902 -0.112746
6.95009 1.85109 12.13876 -0.345227 0.197232 -0.036165
6.91008 7.03910 2.53409 0.104847 -0.482149 -0.029097
11.90897 1.80840 11.97004 -0.204113 0.088855 -0.149363
12.59812 12.67312 13.51722 -0.009591 -0.552667 0.492043
1.40478 0.38919 5.26760 -0.200757 0.162627 0.000372
3.07498 1.06264 10.84327 0.080243 0.092611 -0.143741
3.80289 6.77150 7.60391 -0.151641 -0.101078 0.014424
3.76559 11.88962 7.52676 -0.323771 -0.181511 -0.205224
3.70615 12.04665 0.02870 -0.153213 -0.052235 0.039455
7.83476 1.14793 10.83362 0.102072 0.231441 0.046660
6.02536 7.76859 3.81378 0.255285 0.141807 -0.063613
13.00585 1.25799 10.73148 0.066861 -0.129507 -0.211813
13.48882 11.99686 0.12792 -0.488918 -0.206291 -0.345984
-----------------------------------------------------------------------------------
total drift: 0.003736 0.027269 -0.028309
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.2922034704 eV
energy without entropy= -1772.4489252351 energy(sigma->0) = -1772.34444406
d Force = 0.3461883E+00[-0.179E+00, 0.871E+00] d Energy = 0.3486157E+00-0.243E-02
d Force =-0.1342907E+03[-0.135E+03,-0.133E+03] d Ewald =-0.1342984E+03 0.761E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.348616 1 .order -0.346188 -0.870935 0.178558
(g-gl).g = 0.140E+01 g.g = 0.143E+01 gl.gl = 0.198E+01
g(Force) = 0.143E+01 g(Stress)= 0.000E+00 ortho = 0.103E-02
gamma = 0.70504
trial = 0.60805
opt step = 0.50577 (harmonic = 0.50459) maximal distance =0.03116441
next E = -1772.307208 (d E = -0.36362)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4670428E-02 (-0.6477384E+00)
number of electron 1152.0000088 magnetization
augmentation part 79.2105138 magnetization
free energy = -0.177229687315E+04 energy without entropy= -0.177245311899E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1240058E-01 (-0.1520501E-01)
number of electron 1152.0000088 magnetization
augmentation part 79.2217982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
0.9028
free energy = -0.177230927373E+04 energy without entropy= -0.177246647585E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1418783E-02 (-0.5321952E-03)
number of electron 1152.0000088 magnetization
augmentation part 79.2195821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
1.0121 1.2297
free energy = -0.177230785494E+04 energy without entropy= -0.177246515594E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.4143066E-03 (-0.5169795E-03)
number of electron 1152.0000088 magnetization
augmentation part 79.2171980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
2.0771 0.9603 0.4696
free energy = -0.177230744064E+04 energy without entropy= -0.177246580566E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2780968E-03 (-0.2577347E-03)
number of electron 1152.0000088 magnetization
augmentation part 79.2158532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
2.1409 0.9282 0.9282 0.4565
free energy = -0.177230716254E+04 energy without entropy= -0.177246551256E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3248409E-05 (-0.3840658E-04)
number of electron 1152.0000088 magnetization
augmentation part 79.2168250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
2.2483 1.0427 1.0427 0.4750 0.5493
free energy = -0.177230716579E+04 energy without entropy= -0.177246565442E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1082281E-04 (-0.8990614E-05)
number of electron 1152.0000088 magnetization
augmentation part 79.2173094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
2.3573 1.1634 1.1634 0.4664 0.7123 0.7123
free energy = -0.177230715497E+04 energy without entropy= -0.177246577860E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.7491981E-05 (-0.9239077E-06)
number of electron 1152.0000088 magnetization
augmentation part 79.2173094 magnetization
free energy = -0.177230714747E+04 energy without entropy= -0.177246582490E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.8110 2 -87.8869 3 -87.7267 4 -87.6920 5 -87.3220
6 -87.5100 7 -87.5749 8 -87.2605 9 -87.6900 10 -87.2386
11 -87.6644 12 -87.7329 13 -87.0124 14 -87.6510 15 -87.4834
16 -87.6604 17 -87.2655 18 -87.3458 19 -87.7387 20 -87.8364
21 -87.2606 22 -87.2368 23 -87.7189 24 -87.7528 25 -87.6855
26 -87.7947 27 -87.8077 28 -87.6881 29 -87.6987 30 -87.3046
31 -87.6862 32 -87.2034 33 -87.6476 34 -87.4734 35 -87.2029
36 -87.1540 37 -87.6881 38 -87.6805 39 -87.7555 40 -87.7102
41 -87.7077 42 -87.6790 43 -87.7875 44 -87.7235 45 -87.8159
46 -87.5926 47 -87.9292 48 -87.7374 49 -87.6700 50 -87.1790
51 -87.6447 52 -87.6046 53 -87.7364 54 -87.4114 55 -87.5638
56 -87.1792 57 -87.7091 58 -87.5490 59 -87.6527 60 -87.7259
61 -87.5581 62 -87.6359 63 -87.7192 64 -87.6429 65 -87.1413
66 -87.6501 67 -87.5745 68 -87.6211 69 -87.7338 70 -87.2529
71 -87.8225 72 -87.7320 73 -73.6040 74 -73.6292 75 -73.6145
76 -73.5892 77 -73.6474 78 -73.5475 79 -73.5406 80 -73.4682
81 -73.5116 82 -73.5345 83 -73.5590 84 -73.2986 85 -73.6110
86 -73.6930 87 -73.6071 88 -73.5293 89 -73.5214 90 -73.6888
91 -73.5257 92 -73.5428 93 -73.3182 94 -73.3485 95 -73.5167
96 -73.2281 97 -73.5391 98 -73.5740 99 -73.4773 100 -73.5607
101 -73.4990 102 -73.5666 103 -73.4903 104 -73.4706 105 -73.7506
106 -73.5910 107 -73.7445 108 -73.5733 109 -73.5478 110 -73.3913
111 -73.5236 112 -73.6543 113 -73.7559 114 -73.7383 115 -73.4367
116 -73.5722 117 -73.5607 118 -73.6458 119 -73.5017 120 -73.5773
121 -73.6263 122 -73.5259 123 -73.6607 124 -73.7205 125 -73.5435
126 -73.4728 127 -73.4684 128 -73.3306 129 -73.4404 130 -73.7276
131 -73.6424 132 -73.3821 133 -73.4267 134 -73.5721 135 -73.4647
136 -73.5511 137 -73.4206 138 -73.5360 139 -73.5623 140 -73.5879
141 -73.5181 142 -73.5674 143 -73.5814 144 -73.5301 145 -73.5013
146 -73.5485 147 -73.5545 148 -73.7036 149 -73.6278 150 -73.4891
151 -73.6635 152 -73.5551 153 -73.5826 154 -73.6677 155 -73.4824
156 -73.8508 157 -73.4649 158 -73.6895 159 -73.7996 160 -73.5003
161 -73.4781 162 -73.6204 163 -73.3929 164 -73.4959 165 -73.3643
166 -73.5239 167 -73.4451 168 -73.4251 169 -73.5942 170 -73.6216
171 -73.5034 172 -73.4826 173 -73.4202 174 -73.3018 175 -73.5114
176 -73.6267 177 -73.5535 178 -73.5309 179 -73.5374 180 -73.5720
181 -73.6415 182 -73.5418 183 -73.5120 184 -73.3944 185 -73.4408
186 -73.5675 187 -73.6052 188 -73.5299 189 -73.4861 190 -73.6070
191 -73.5735 192 -73.5362 193 -73.4968 194 -73.5838 195 -73.4033
196 -73.3452 197 -73.5523 198 -73.6063 199 -73.5499 200 -73.6164
201 -73.6476 202 -73.4978 203 -73.6517 204 -73.6075 205 -73.6397
206 -73.7675 207 -73.4017 208 -50.8107 209 -50.9441 210 -50.8425
211 -50.8689 212 -50.8211 213 -50.8735 214 -50.7111 215 -50.9834
216 -50.7361 217 -35.0229 218 -35.1725 219 -35.0785 220 -35.2997
221 -35.2526 222 -35.1482 223 -35.1042 224 -35.1656 225 -34.8886
226 -34.9875 227 -35.1077 228 -35.0289 229 -35.0405 230 -34.9673
231 -35.0430 232 -34.9269 233 -35.1370 234 -34.8481
E-fermi : 0.3324 XC(G=0): -8.4383 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2231 2.00000
2 -19.0834 2.00000
3 -19.0563 2.00000
4 -19.0117 2.00000
5 -18.9897 2.00000
6 -18.9572 2.00000
7 -18.9505 2.00000
8 -18.9103 2.00000
9 -18.8753 2.00000
10 -18.8564 2.00000
11 -18.8499 2.00000
12 -18.8344 2.00000
13 -18.8098 2.00000
14 -18.7997 2.00000
15 -18.7819 2.00000
16 -18.7516 2.00000
17 -18.7146 2.00000
18 -18.7092 2.00000
19 -18.6890 2.00000
20 -18.6772 2.00000
21 -18.6455 2.00000
22 -18.6348 2.00000
23 -18.6182 2.00000
24 -18.5884 2.00000
25 -18.5749 2.00000
26 -18.5420 2.00000
27 -18.5232 2.00000
28 -18.4824 2.00000
29 -18.4288 2.00000
30 -18.4205 2.00000
31 -18.4034 2.00000
32 -18.3593 2.00000
33 -18.3426 2.00000
34 -18.3132 2.00000
35 -18.3036 2.00000
36 -18.2601 2.00000
37 -18.2396 2.00000
38 -18.2162 2.00000
39 -18.1814 2.00000
40 -18.1263 2.00000
41 -18.1114 2.00000
42 -18.0944 2.00000
43 -18.0438 2.00000
44 -18.0344 2.00000
45 -17.9870 2.00000
46 -17.9670 2.00000
47 -17.9427 2.00000
48 -17.9067 2.00000
49 -17.8850 2.00000
50 -17.8767 2.00000
51 -17.8439 2.00000
52 -17.8388 2.00000
53 -17.7951 2.00000
54 -17.7895 2.00000
55 -17.7790 2.00000
56 -17.7584 2.00000
57 -17.7478 2.00000
58 -17.7335 2.00000
59 -17.7169 2.00000
60 -17.6915 2.00000
61 -17.6788 2.00000
62 -17.6533 2.00000
63 -17.6379 2.00000
64 -17.6136 2.00000
65 -17.6061 2.00000
66 -17.5830 2.00000
67 -17.5570 2.00000
68 -17.4925 2.00000
69 -17.4613 2.00000
70 -17.4504 2.00000
71 -17.4187 2.00000
72 -17.4072 2.00000
73 -17.3896 2.00000
74 -17.3770 2.00000
75 -17.3611 2.00000
76 -17.3501 2.00000
77 -17.3412 2.00000
78 -17.3397 2.00000
79 -17.3318 2.00000
80 -17.3257 2.00000
81 -17.3132 2.00000
82 -17.3054 2.00000
83 -17.3026 2.00000
84 -17.2933 2.00000
85 -17.2913 2.00000
86 -17.2870 2.00000
87 -17.2806 2.00000
88 -17.2772 2.00000
89 -17.2734 2.00000
90 -17.2631 2.00000
91 -17.2606 2.00000
92 -17.2574 2.00000
93 -17.2501 2.00000
94 -17.2456 2.00000
95 -17.2419 2.00000
96 -17.2377 2.00000
97 -17.2345 2.00000
98 -17.2294 2.00000
99 -17.2195 2.00000
100 -17.2101 2.00000
101 -17.2026 2.00000
102 -17.1975 2.00000
103 -17.1942 2.00000
104 -17.1843 2.00000
105 -17.1785 2.00000
106 -17.1769 2.00000
107 -17.1755 2.00000
108 -17.1630 2.00000
109 -17.1595 2.00000
110 -17.1580 2.00000
111 -17.1574 2.00000
112 -17.1453 2.00000
113 -17.1447 2.00000
114 -17.1403 2.00000
115 -17.1308 2.00000
116 -17.1219 2.00000
117 -17.1199 2.00000
118 -17.1161 2.00000
119 -17.1150 2.00000
120 -17.1073 2.00000
121 -17.1046 2.00000
122 -17.0980 2.00000
123 -17.0966 2.00000
124 -17.0897 2.00000
125 -17.0883 2.00000
126 -17.0808 2.00000
127 -17.0759 2.00000
128 -17.0735 2.00000
129 -17.0706 2.00000
130 -17.0671 2.00000
131 -17.0496 2.00000
132 -17.0390 2.00000
133 -16.9955 2.00000
134 -16.9634 2.00000
135 -16.9092 2.00000
136 -10.4900 2.00000
137 -10.4845 2.00000
138 -10.4566 2.00000
139 -10.4128 2.00000
140 -10.3855 2.00000
141 -10.3655 2.00000
142 -10.3237 2.00000
143 -10.2730 2.00000
144 -10.2549 2.00000
145 -9.1891 2.00000
146 -8.7658 2.00000
147 -8.7274 2.00000
148 -8.6663 2.00000
149 -8.6423 2.00000
150 -8.5374 2.00000
151 -8.5109 2.00000
152 -8.4206 2.00000
153 -8.3667 2.00000
154 -8.3228 2.00000
155 -8.3108 2.00000
156 -8.2906 2.00000
157 -8.2732 2.00000
158 -8.2049 2.00000
159 -8.1636 2.00000
160 -8.1591 2.00000
161 -8.1024 2.00000
162 -8.0900 2.00000
163 -8.0419 2.00000
164 -7.9352 2.00000
165 -7.9016 2.00000
166 -7.8802 2.00000
167 -7.8432 2.00000
168 -7.8210 2.00000
169 -7.7980 2.00000
170 -7.7302 2.00000
171 -7.7050 2.00000
172 -7.6574 2.00000
173 -7.5936 2.00000
174 -7.5498 2.00000
175 -7.4740 2.00000
176 -7.2580 2.00000
177 -7.2139 2.00000
178 -7.1926 2.00000
179 -7.1798 2.00000
180 -7.1356 2.00000
181 -7.1013 2.00000
182 -7.0957 2.00000
183 -7.0470 2.00000
184 -6.9627 2.00000
185 -6.9219 2.00000
186 -6.6443 2.00000
187 -6.6278 2.00000
188 -6.5943 2.00000
189 -6.5466 2.00000
190 -6.4969 2.00000
191 -6.4713 2.00000
192 -6.4453 2.00000
193 -6.4286 2.00000
194 -6.4050 2.00000
195 -6.3947 2.00000
196 -6.3577 2.00000
197 -6.2704 2.00000
198 -6.2469 2.00000
199 -6.2268 2.00000
200 -6.1936 2.00000
201 -6.1639 2.00000
202 -6.1032 2.00000
203 -6.0801 2.00000
204 -6.0459 2.00000
205 -6.0322 2.00000
206 -6.0143 2.00000
207 -5.9586 2.00000
208 -5.9190 2.00000
209 -5.9043 2.00000
210 -5.8807 2.00000
211 -5.7824 2.00000
212 -5.7757 2.00000
213 -5.6929 2.00000
214 -5.6861 2.00000
215 -5.6515 2.00000
216 -5.6185 2.00000
217 -5.4789 2.00000
218 -5.4481 2.00000
219 -5.4337 2.00000
220 -5.3855 2.00000
221 -5.3668 2.00000
222 -5.3625 2.00000
223 -5.3517 2.00000
224 -5.3422 2.00000
225 -5.3273 2.00000
226 -5.3062 2.00000
227 -5.2906 2.00000
228 -5.2785 2.00000
229 -5.2683 2.00000
230 -5.2611 2.00000
231 -5.2437 2.00000
232 -5.2390 2.00000
233 -5.2229 2.00000
234 -5.2149 2.00000
235 -5.2035 2.00000
236 -5.1916 2.00000
237 -5.1851 2.00000
238 -5.1768 2.00000
239 -5.1575 2.00000
240 -5.1481 2.00000
241 -5.1409 2.00000
242 -5.1404 2.00000
243 -5.1221 2.00000
244 -5.1167 2.00000
245 -5.1150 2.00000
246 -5.1063 2.00000
247 -5.0971 2.00000
248 -5.0838 2.00000
249 -5.0771 2.00000
250 -5.0670 2.00000
251 -5.0593 2.00000
252 -5.0539 2.00000
253 -5.0507 2.00000
254 -5.0399 2.00000
255 -5.0343 2.00000
256 -5.0272 2.00000
257 -5.0205 2.00000
258 -5.0108 2.00000
259 -4.9931 2.00000
260 -4.9869 2.00000
261 -4.9782 2.00000
262 -4.9669 2.00000
263 -4.9505 2.00000
264 -4.9420 2.00000
265 -4.9357 2.00000
266 -4.9252 2.00000
267 -4.9024 2.00000
268 -4.8944 2.00000
269 -4.8889 2.00000
270 -4.8854 2.00000
271 -4.8612 2.00000
272 -4.8443 2.00000
273 -4.8369 2.00000
274 -4.8074 2.00000
275 -4.7999 2.00000
276 -4.7911 2.00000
277 -4.7717 2.00000
278 -4.7550 2.00000
279 -4.7190 2.00000
280 -3.7199 2.00000
281 -3.6582 2.00000
282 -3.6219 2.00000
283 -3.6095 2.00000
284 -3.5964 2.00000
285 -3.5474 2.00000
286 -3.4977 2.00000
287 -3.4936 2.00000
288 -3.4703 2.00000
289 -3.4403 2.00000
290 -3.4016 2.00000
291 -3.3792 2.00000
292 -3.3642 2.00000
293 -3.3195 2.00000
294 -3.3127 2.00000
295 -3.2970 2.00000
296 -3.2553 2.00000
297 -3.1892 2.00000
298 -3.0691 2.00000
299 -3.0417 2.00000
300 -3.0273 2.00000
301 -3.0154 2.00000
302 -3.0013 2.00000
303 -2.9840 2.00000
304 -2.9679 2.00000
305 -2.9462 2.00000
306 -2.9445 2.00000
307 -2.9202 2.00000
308 -2.9184 2.00000
309 -2.9077 2.00000
310 -2.8994 2.00000
311 -2.8873 2.00000
312 -2.8750 2.00000
313 -2.8685 2.00000
314 -2.8591 2.00000
315 -2.8483 2.00000
316 -2.8318 2.00000
317 -2.8215 2.00000
318 -2.8028 2.00000
319 -2.7923 2.00000
320 -2.7760 2.00000
321 -2.7695 2.00000
322 -2.7469 2.00000
323 -2.7428 2.00000
324 -2.7296 2.00000
325 -2.7153 2.00000
326 -2.6969 2.00000
327 -2.6795 2.00000
328 -2.6680 2.00000
329 -2.6542 2.00000
330 -2.6430 2.00000
331 -2.6232 2.00000
332 -2.6114 2.00000
333 -2.5913 2.00000
334 -2.5785 2.00000
335 -2.5730 2.00000
336 -2.5549 2.00000
337 -2.5535 2.00000
338 -2.5379 2.00000
339 -2.5211 2.00000
340 -2.5181 2.00000
341 -2.5039 2.00000
342 -2.4907 2.00000
343 -2.4832 2.00000
344 -2.4775 2.00000
345 -2.4739 2.00000
346 -2.4551 2.00000
347 -2.4429 2.00000
348 -2.4395 2.00000
349 -2.4317 2.00000
350 -2.4096 2.00000
351 -2.4069 2.00000
352 -2.3886 2.00000
353 -2.3834 2.00000
354 -2.3730 2.00000
355 -2.3603 2.00000
356 -2.3481 2.00000
357 -2.3384 2.00000
358 -2.3369 2.00000
359 -2.3173 2.00000
360 -2.3074 2.00000
361 -2.2924 2.00000
362 -2.2648 2.00000
363 -2.2582 2.00000
364 -2.2516 2.00000
365 -2.2336 2.00000
366 -2.2311 2.00000
367 -2.1982 2.00000
368 -2.1820 2.00000
369 -2.1726 2.00000
370 -2.1652 2.00000
371 -2.1526 2.00000
372 -2.1377 2.00000
373 -2.1330 2.00000
374 -2.1138 2.00000
375 -2.1054 2.00000
376 -2.0903 2.00000
377 -2.0801 2.00000
378 -2.0722 2.00000
379 -2.0567 2.00000
380 -2.0514 2.00000
381 -2.0343 2.00000
382 -2.0304 2.00000
383 -2.0214 2.00000
384 -2.0088 2.00000
385 -2.0043 2.00000
386 -1.9939 2.00000
387 -1.9802 2.00000
388 -1.9753 2.00000
389 -1.9688 2.00000
390 -1.9678 2.00000
391 -1.9560 2.00000
392 -1.9457 2.00000
393 -1.9389 2.00000
394 -1.9213 2.00000
395 -1.9012 2.00000
396 -1.8939 2.00000
397 -1.8862 2.00000
398 -1.8760 2.00000
399 -1.8712 2.00000
400 -1.8609 2.00000
401 -1.8529 2.00000
402 -1.8409 2.00000
403 -1.8367 2.00000
404 -1.8198 2.00000
405 -1.8141 2.00000
406 -1.8047 2.00000
407 -1.7967 2.00000
408 -1.7864 2.00000
409 -1.7799 2.00000
410 -1.7715 2.00000
411 -1.7584 2.00000
412 -1.7535 2.00000
413 -1.7387 2.00000
414 -1.7293 2.00000
415 -1.7212 2.00000
416 -1.7063 2.00000
417 -1.7000 2.00000
418 -1.6920 2.00000
419 -1.6878 2.00000
420 -1.6829 2.00000
421 -1.6665 2.00000
422 -1.6578 2.00000
423 -1.6510 2.00000
424 -1.6455 2.00000
425 -1.6407 2.00000
426 -1.6273 2.00000
427 -1.6049 2.00000
428 -1.6027 2.00000
429 -1.5896 2.00000
430 -1.5771 2.00000
431 -1.5651 2.00000
432 -1.5593 2.00000
433 -1.5535 2.00000
434 -1.5489 2.00000
435 -1.5422 2.00000
436 -1.5255 2.00000
437 -1.5225 2.00000
438 -1.4993 2.00000
439 -1.4860 2.00000
440 -1.4693 2.00000
441 -1.4514 2.00000
442 -1.4479 2.00000
443 -1.4284 2.00000
444 -1.4244 2.00000
445 -1.4032 2.00000
446 -1.3913 2.00000
447 -1.3851 2.00000
448 -1.3743 2.00000
449 -1.3608 2.00000
450 -1.3543 2.00000
451 -1.3493 2.00000
452 -1.3424 2.00000
453 -1.3320 2.00000
454 -1.3216 2.00000
455 -1.3035 2.00000
456 -1.2997 2.00000
457 -1.2955 2.00000
458 -1.2899 2.00000
459 -1.2747 2.00000
460 -1.2629 2.00000
461 -1.2497 2.00000
462 -1.2309 2.00000
463 -1.2184 2.00000
464 -1.2110 2.00000
465 -1.2102 2.00000
466 -1.1973 2.00000
467 -1.1908 2.00000
468 -1.1769 2.00000
469 -1.1635 2.00000
470 -1.1572 2.00000
471 -1.1344 2.00000
472 -1.1168 2.00000
473 -1.1052 2.00000
474 -1.1036 2.00000
475 -1.0833 2.00000
476 -1.0676 2.00000
477 -1.0542 2.00000
478 -1.0437 2.00000
479 -1.0348 2.00000
480 -1.0077 2.00000
481 -0.9962 2.00000
482 -0.9901 2.00000
483 -0.9827 2.00000
484 -0.9553 2.00000
485 -0.9433 2.00000
486 -0.9362 2.00000
487 -0.9316 2.00000
488 -0.9140 2.00000
489 -0.9036 2.00000
490 -0.8956 2.00000
491 -0.8865 2.00000
492 -0.8763 2.00000
493 -0.8715 2.00000
494 -0.8515 2.00000
495 -0.8470 2.00000
496 -0.8407 2.00000
497 -0.8282 2.00000
498 -0.8147 2.00000
499 -0.8119 2.00000
500 -0.8051 2.00000
501 -0.7930 2.00000
502 -0.7847 2.00000
503 -0.7815 2.00000
504 -0.7660 2.00000
505 -0.7580 2.00000
506 -0.7430 2.00000
507 -0.7321 2.00000
508 -0.7256 2.00000
509 -0.7184 2.00000
510 -0.7112 2.00000
511 -0.7067 2.00000
512 -0.6924 2.00000
513 -0.6807 2.00000
514 -0.6781 2.00000
515 -0.6624 2.00000
516 -0.6510 2.00000
517 -0.6485 2.00000
518 -0.6366 2.00000
519 -0.6219 2.00000
520 -0.6139 2.00000
521 -0.6095 2.00000
522 -0.5989 2.00000
523 -0.5870 2.00000
524 -0.5795 2.00000
525 -0.5625 2.00000
526 -0.5560 2.00000
527 -0.5456 2.00000
528 -0.5376 2.00000
529 -0.5202 2.00000
530 -0.5170 2.00000
531 -0.5072 2.00000
532 -0.4777 2.00000
533 -0.4603 2.00000
534 -0.4486 2.00000
535 -0.4390 2.00000
536 -0.4357 2.00000
537 -0.4196 2.00000
538 -0.4181 2.00000
539 -0.4049 2.00000
540 -0.3915 2.00000
541 -0.3745 2.00001
542 -0.3649 2.00001
543 -0.3613 2.00001
544 -0.3563 2.00001
545 -0.3363 2.00002
546 -0.3248 2.00003
547 -0.3162 2.00005
548 -0.3081 2.00006
549 -0.2995 2.00007
550 -0.2861 2.00011
551 -0.2672 2.00019
552 -0.2623 2.00022
553 -0.2474 2.00033
554 -0.2351 2.00045
555 -0.2272 2.00055
556 -0.2142 2.00077
557 -0.2005 2.00108
558 -0.1810 2.00171
559 -0.1662 2.00239
560 -0.1437 2.00389
561 -0.1325 2.00490
562 -0.1219 2.00605
563 -0.1030 2.00866
564 -0.0988 2.00935
565 -0.0847 2.01202
566 -0.0442 2.02293
567 0.0115 2.04572
568 0.0253 2.05211
569 0.0671 2.06816
570 0.1139 2.06448
571 0.1153 2.06374
572 0.1368 2.04529
573 0.1470 2.03149
574 0.1834 1.94918
575 0.1901 1.92740
576 0.2434 1.67656
577 5.6649 0.00000
578 6.6372 0.00000
579 6.6857 0.00000
580 6.7198 0.00000
581 6.7368 0.00000
582 6.8112 0.00000
583 6.8534 0.00000
584 7.2716 0.00000
585 7.3473 0.00000
586 7.3848 0.00000
587 7.4220 0.00000
588 7.4329 0.00000
589 7.4586 0.00000
590 7.4746 0.00000
591 7.4968 0.00000
592 7.5113 0.00000
593 7.5565 0.00000
594 7.5877 0.00000
595 7.6269 0.00000
596 7.8889 0.00000
597 7.9474 0.00000
598 7.9520 0.00000
599 7.9942 0.00000
600 8.0214 0.00000
601 8.0466 0.00000
602 8.0606 0.00000
603 8.1070 0.00000
604 8.1350 0.00000
605 8.1752 0.00000
606 8.2024 0.00000
607 8.2221 0.00000
608 8.2427 0.00000
609 8.2947 0.00000
610 8.3042 0.00000
611 8.3343 0.00000
612 8.3550 0.00000
613 8.3673 0.00000
614 8.3859 0.00000
615 8.4072 0.00000
616 8.4562 0.00000
617 8.4850 0.00000
618 8.5121 0.00000
619 8.5405 0.00000
620 8.5608 0.00000
621 8.5918 0.00000
622 8.5970 0.00000
623 8.6256 0.00000
624 8.6312 0.00000
625 8.6406 0.00000
626 8.6810 0.00000
627 8.6866 0.00000
628 8.7338 0.00000
629 8.7467 0.00000
630 8.7554 0.00000
631 8.7685 0.00000
632 8.7860 0.00000
633 8.8032 0.00000
634 8.8387 0.00000
635 8.8822 0.00000
636 8.9075 0.00000
637 8.9153 0.00000
638 8.9370 0.00000
639 8.9567 0.00000
640 8.9853 0.00000
641 8.9964 0.00000
642 9.0092 0.00000
643 9.0189 0.00000
644 9.0445 0.00000
645 9.0565 0.00000
646 9.0683 0.00000
647 9.0908 0.00000
648 9.1010 0.00000
649 9.1186 0.00000
650 9.1209 0.00000
651 9.1618 0.00000
652 9.1896 0.00000
653 9.2091 0.00000
654 9.2142 0.00000
655 9.2203 0.00000
656 9.2429 0.00000
657 9.2559 0.00000
658 9.2630 0.00000
659 9.2874 0.00000
660 9.2979 0.00000
661 9.3183 0.00000
662 9.3302 0.00000
663 9.3415 0.00000
664 9.3475 0.00000
665 9.3560 0.00000
666 9.3848 0.00000
667 9.4042 0.00000
668 9.4231 0.00000
669 9.4297 0.00000
670 9.4378 0.00000
671 9.4511 0.00000
672 9.4769 0.00000
673 9.4914 0.00000
674 9.4982 0.00000
675 9.5184 0.00000
676 9.5266 0.00000
677 9.5460 0.00000
678 9.5721 0.00000
679 9.5762 0.00000
680 9.5839 0.00000
681 9.6014 0.00000
682 9.6120 0.00000
683 9.6228 0.00000
684 9.6425 0.00000
685 9.6504 0.00000
686 9.6664 0.00000
687 9.6769 0.00000
688 9.6903 0.00000
689 9.6971 0.00000
690 9.7177 0.00000
691 9.7253 0.00000
692 9.7268 0.00000
693 9.7474 0.00000
694 9.7653 0.00000
695 9.7819 0.00000
696 9.7918 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.909 26.385 0.001 -0.003 0.000 0.003 -0.005 0.000
26.385 36.822 0.002 -0.004 0.000 0.004 -0.007 0.001
0.001 0.002 4.236 -0.001 0.000 7.899 -0.001 0.001
-0.003 -0.004 -0.001 4.237 -0.000 -0.001 7.899 -0.000
0.000 0.000 0.000 -0.000 4.236 0.001 -0.000 7.897
0.003 0.004 7.899 -0.001 0.001 14.737 -0.002 0.001
-0.005 -0.007 -0.001 7.899 -0.000 -0.002 14.738 -0.001
0.000 0.001 0.001 -0.000 7.897 0.001 -0.001 14.735
total augmentation occupancy for first ion, spin component: 1
13.003 -6.866 0.045 0.318 0.094 -0.014 -0.127 -0.037
-6.866 3.758 -0.041 -0.180 -0.066 0.011 0.071 0.023
0.045 -0.041 5.968 -0.026 -0.301 -1.961 0.011 0.117
0.318 -0.180 -0.026 6.415 -0.082 0.011 -2.141 0.027
0.094 -0.066 -0.301 -0.082 5.580 0.117 0.027 -1.814
-0.014 0.011 -1.961 0.011 0.117 0.664 -0.004 -0.044
-0.127 0.071 0.011 -2.141 0.027 -0.004 0.734 -0.010
-0.037 0.023 0.117 0.027 -1.814 -0.044 -0.010 0.609
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13873.36904-13514.03521-11101.22216 190.18744 351.12080 158.87201
Hartree 9374.65762 9493.64427 10047.96678 85.14805 169.27900 65.79786
E(xc) -5306.62975 -5306.04598 -5303.43184 0.22593 0.29383 0.16260
Local -12328.26998-12762.44272-15518.85298 -266.49028 -495.44816 -209.84572
n-local -1149.21489 -1150.05977 -1056.71632 3.60322 3.28129 1.26123
augment 587.48798 586.11044 566.32862 -0.65111 -1.64771 -1.00472
Kinetic 21243.42592 21198.24900 20834.60402 -13.34099 -37.86807 -22.19113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.2661231 -25.9339726 -102.6778817 -1.3177443 -10.9890278 -6.9478774
in kB -11.6705613 -13.0087860 -51.5044344 -0.6609960 -5.5122257 -3.4851371
external PRESSURE = -25.3945939 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.187E+01 -.229E+02 0.158E+02 -.198E+01 0.223E+02 -.143E+02 0.222E+00 0.628E+00 -.172E+01 -.956E-04 -.417E-04 -.125E-02
0.108E+02 -.433E+01 -.454E+01 -.107E+02 0.629E+01 0.499E+01 -.681E-01 -.229E+01 -.650E+00 -.296E-02 0.317E-02 0.187E-03
0.145E+02 -.819E+01 0.803E+01 -.133E+02 0.740E+01 -.708E+01 -.143E+01 0.870E+00 -.102E+01 0.162E-02 -.105E-02 0.964E-03
0.695E+01 0.149E+00 -.450E+01 -.794E+01 0.202E+00 0.515E+01 0.898E+00 -.540E+00 -.727E+00 0.132E-03 0.186E-02 0.142E-02
0.417E+02 -.206E+02 0.394E+02 -.439E+02 0.174E+02 -.424E+02 0.198E+01 0.330E+01 0.295E+01 0.490E-03 0.132E-02 0.169E-04
0.293E+01 -.466E+02 0.397E+02 -.591E+01 0.501E+02 -.432E+02 0.329E+01 -.371E+01 0.320E+01 -.444E-03 -.104E-02 -.156E-03
0.148E+02 0.130E+02 0.142E+02 -.130E+02 -.121E+02 -.126E+02 -.185E+01 -.775E+00 -.161E+01 0.150E-02 0.852E-03 -.186E-02
-.129E+02 0.554E+02 -.224E+02 0.104E+02 -.585E+02 0.239E+02 0.217E+01 0.296E+01 -.164E+01 -.383E-03 0.160E-02 -.911E-03
-.697E+01 0.823E+01 -.579E+01 0.532E+01 -.819E+01 0.459E+01 0.181E+01 0.229E+00 0.133E+01 0.482E-02 0.207E-03 -.206E-03
0.572E+02 0.411E+01 -.454E+02 -.584E+02 -.253E+01 0.487E+02 0.127E+01 -.149E+01 -.309E+01 0.128E-02 0.222E-04 0.133E-02
0.175E+02 -.271E+00 0.706E+01 -.163E+02 0.324E+00 -.635E+01 -.874E+00 -.127E+00 -.774E+00 0.751E-02 -.104E-02 -.162E-02
0.664E+01 -.366E+01 -.871E+01 -.775E+01 0.279E+01 0.757E+01 0.115E+01 0.894E+00 0.123E+01 0.367E-02 -.253E-02 -.846E-03
-.672E+02 0.133E+02 0.245E+02 0.692E+02 -.125E+02 -.258E+02 -.187E+01 -.635E+00 0.131E+01 0.327E-02 -.113E-02 0.133E-02
0.144E+02 0.161E+02 -.397E+01 -.133E+02 -.164E+02 0.344E+01 -.113E+01 0.327E+00 0.581E+00 -.166E-03 0.301E-02 -.161E-02
-.242E+01 0.253E+00 -.144E+01 0.254E+01 -.703E+00 0.341E+00 -.118E+00 0.201E+00 0.139E+01 0.523E-02 -.140E-02 0.241E-02
0.129E+02 -.541E+01 -.171E+01 -.129E+02 0.411E+01 0.161E+01 -.116E+00 0.142E+01 0.165E+00 0.209E-03 0.105E-02 0.295E-03
-.405E+02 0.112E+02 0.179E+02 0.448E+02 -.103E+02 -.197E+02 -.420E+01 -.706E+00 0.179E+01 0.371E-02 0.511E-03 -.149E-02
0.357E+02 0.805E+01 -.393E+02 -.387E+02 -.480E+01 0.424E+02 0.303E+01 -.323E+01 -.291E+01 -.607E-03 -.365E-02 0.516E-03
-.360E+01 0.993E+01 -.907E+01 0.240E+01 -.881E+01 0.821E+01 0.119E+01 -.127E+01 0.644E+00 0.166E-02 0.274E-02 -.298E-02
0.262E+02 -.327E+01 -.159E+02 -.242E+02 0.198E+01 0.136E+02 -.210E+01 0.130E+01 0.244E+01 -.459E-03 0.818E-03 -.924E-03
-.470E+02 0.131E+02 0.257E+02 0.515E+02 -.117E+02 -.269E+02 -.443E+01 -.124E+01 0.117E+01 0.374E-02 -.109E-02 0.513E-02
0.433E+02 0.103E+02 -.412E+02 -.454E+02 -.690E+01 0.434E+02 0.212E+01 -.324E+01 -.216E+01 0.360E-03 -.274E-02 -.153E-02
0.483E+00 -.288E+01 -.156E+01 -.123E+01 0.398E+01 0.759E+00 0.668E+00 -.821E+00 0.901E+00 0.119E-02 0.708E-03 0.196E-02
0.142E+02 -.134E+02 -.480E+01 -.127E+02 0.112E+02 0.391E+01 -.161E+01 0.195E+01 0.115E+01 -.259E-02 -.267E-02 0.238E-02
0.257E+01 -.289E+02 0.185E+02 -.198E+01 0.275E+02 -.170E+02 -.388E+00 0.158E+01 -.176E+01 -.242E-03 0.209E-03 -.107E-02
-.185E+02 -.235E+01 0.175E+01 0.170E+02 0.286E+01 -.935E+00 0.162E+01 -.558E+00 -.887E+00 -.824E-03 0.555E-02 -.163E-02
0.591E+01 -.631E+01 0.133E+02 -.555E+01 0.509E+01 -.129E+02 -.520E+00 0.144E+01 -.546E+00 -.152E-02 0.125E-02 0.363E-03
-.437E+01 0.620E+01 0.991E+01 0.444E+01 -.549E+01 -.885E+01 -.124E+00 -.792E+00 -.996E+00 -.159E-02 0.316E-02 0.896E-03
0.931E+01 -.163E+02 -.321E+01 -.794E+01 0.156E+02 0.377E+01 -.126E+01 0.107E+01 -.714E+00 -.358E-02 0.532E-02 -.745E-03
-.309E+01 -.506E+02 0.486E+02 -.843E-02 0.529E+02 -.515E+02 0.327E+01 -.235E+01 0.297E+01 0.385E-03 -.713E-03 0.129E-02
0.189E+02 0.693E+01 -.221E+01 -.172E+02 -.711E+01 0.307E+01 -.173E+01 0.359E+00 -.118E+01 -.184E-02 0.386E-02 -.178E-02
-.584E+01 0.621E+02 -.230E+02 0.445E+01 -.654E+02 0.245E+02 0.118E+01 0.323E+01 -.168E+01 -.100E-02 -.236E-03 -.137E-02
-.829E+01 0.773E+01 -.765E+01 0.767E+01 -.742E+01 0.636E+01 0.683E+00 -.315E+00 0.134E+01 -.467E-02 0.147E-02 0.160E-02
0.107E+02 0.244E+01 -.209E+01 -.864E+01 -.267E+01 0.112E+01 -.197E+01 0.215E+00 0.114E+01 -.259E-02 -.106E-02 0.107E-02
-.242E+02 0.633E+01 -.350E+02 0.270E+02 -.857E+01 0.388E+02 -.270E+01 0.216E+01 -.376E+01 -.332E-02 -.229E-02 0.404E-03
0.483E+02 -.144E+02 0.246E+02 -.519E+02 0.122E+02 -.265E+02 0.341E+01 0.202E+01 0.186E+01 -.808E-02 -.693E-02 0.135E-02
-.221E+01 0.111E+02 -.565E+01 0.148E+01 -.112E+02 0.481E+01 0.102E+01 0.107E+00 0.792E+00 -.208E-02 -.796E-03 -.843E-03
-.125E+02 0.119E+02 -.313E+01 0.118E+02 -.124E+02 0.361E+01 0.674E+00 0.463E+00 -.476E+00 -.371E-02 -.115E-02 -.207E-02
0.736E+01 0.307E+01 -.139E+01 -.709E+01 -.284E+01 0.116E+01 -.457E+00 -.313E+00 0.379E+00 -.477E-02 -.360E-02 0.111E-02
0.309E+01 0.686E+01 -.346E+01 -.224E+01 -.685E+01 0.333E+01 -.105E+01 0.353E-02 0.157E+00 -.503E-02 0.183E-03 -.217E-03
0.598E+01 -.308E+01 -.352E+01 -.488E+01 0.159E+01 0.347E+01 -.103E+01 0.158E+01 -.155E-01 -.321E-02 -.975E-03 -.260E-02
-.865E+01 0.804E+01 0.111E+02 0.776E+01 -.780E+01 -.104E+02 0.906E+00 -.531E-01 -.613E+00 -.462E-02 -.365E-02 0.145E-04
-.939E+01 0.137E+02 0.441E+00 0.769E+01 -.115E+02 0.173E-01 0.171E+01 -.208E+01 -.598E+00 -.163E-02 0.586E-03 -.385E-02
0.154E+02 -.123E+01 -.149E+02 -.131E+02 0.906E+00 0.134E+02 -.239E+01 0.112E+00 0.143E+01 -.336E-02 0.223E-02 -.361E-02
0.142E+02 -.268E+00 0.273E+00 -.126E+02 -.466E-01 -.641E+00 -.143E+01 0.168E+00 0.220E+00 -.528E-02 -.471E-02 0.151E-02
-.148E+02 0.942E+01 -.149E+01 0.147E+02 -.941E+01 0.179E+01 0.205E+00 0.479E-01 -.267E+00 -.390E-02 0.183E-02 -.140E-03
-.106E+02 -.224E+00 -.834E+00 0.939E+01 0.163E+01 0.733E+00 0.124E+01 -.124E+01 0.242E+00 -.367E-02 -.245E-03 0.331E-02
0.315E+01 -.131E+02 0.201E+01 -.167E+01 0.124E+02 -.151E+01 -.146E+01 0.364E+00 -.192E+00 -.116E-02 0.259E-03 0.646E-02
-.374E+01 -.168E+02 0.138E+02 0.428E+01 0.170E+02 -.129E+02 -.241E+00 -.509E-01 -.114E+01 0.113E-02 -.529E-03 -.249E-02
-.631E+02 -.943E+01 -.202E+02 0.664E+02 0.798E+01 0.218E+02 -.300E+01 0.134E+01 -.162E+01 0.407E-02 0.335E-02 -.284E-03
-.148E+01 -.102E+02 0.731E+01 0.221E+01 0.929E+01 -.717E+01 -.852E+00 0.882E+00 -.355E+00 -.706E-03 -.360E-02 0.128E-02
-.178E+02 0.797E+01 0.192E+01 0.168E+02 -.756E+01 -.962E+00 0.850E+00 -.573E+00 -.115E+01 0.180E-02 -.107E-02 0.279E-03
-.621E+01 -.110E+02 -.271E+01 0.723E+01 0.106E+02 0.305E+01 -.100E+01 0.666E+00 -.261E+00 0.259E-02 0.497E-02 0.816E-03
-.825E+01 -.586E+02 0.465E+02 0.531E+01 0.605E+02 -.486E+02 0.317E+01 -.205E+01 0.201E+01 -.216E-03 -.134E-02 -.168E-02
0.517E+01 0.164E+02 -.400E+01 -.421E+01 -.160E+02 0.485E+01 -.870E+00 -.100E+00 -.865E+00 0.102E-02 0.237E-02 0.241E-03
-.183E+02 0.618E+02 -.201E+02 0.164E+02 -.650E+02 0.214E+02 0.172E+01 0.290E+01 -.153E+01 -.939E-03 -.322E-02 -.134E-02
-.101E+02 0.673E+01 -.491E+01 0.921E+01 -.608E+01 0.441E+01 0.100E+01 -.813E+00 0.511E+00 0.192E-03 -.423E-02 -.388E-03
-.640E+01 0.589E+01 -.244E+01 0.804E+01 -.685E+01 0.193E+01 -.157E+01 0.621E+00 0.637E+00 0.263E-02 -.423E-02 0.342E-02
-.560E+00 -.239E+01 0.834E+01 0.635E+00 0.243E+01 -.821E+01 -.172E+00 -.385E-01 -.950E-01 -.344E-02 -.386E-03 -.731E-03
-.135E+02 0.303E+01 0.961E+01 0.125E+02 -.332E+01 -.907E+01 0.112E+01 0.257E+00 -.597E+00 0.418E-02 -.446E-02 0.620E-03
-.249E+02 0.145E+01 -.101E+02 0.228E+02 -.234E+01 0.877E+01 0.215E+01 0.580E+00 0.134E+01 -.213E-02 -.575E-02 0.349E-03
-.424E+01 0.392E+01 -.641E+01 0.431E+01 -.514E+01 0.623E+01 0.207E+00 0.126E+01 0.114E+00 0.422E-02 -.119E-02 -.327E-02
-.326E+01 -.109E+01 -.552E+01 0.327E+01 0.121E+01 0.547E+01 -.818E-01 -.253E+00 0.207E+00 -.737E-03 -.385E-02 0.202E-02
0.294E+01 0.684E+01 -.918E+01 -.213E+01 -.625E+01 0.919E+01 -.643E+00 -.606E+00 -.407E-01 0.451E-02 0.607E-03 -.125E-02
-.518E+02 0.182E+02 0.186E+02 0.566E+02 -.163E+02 -.204E+02 -.490E+01 -.196E+01 0.152E+01 -.156E-02 0.274E-02 -.450E-02
-.196E+02 0.236E+01 0.666E+01 0.189E+02 -.252E+01 -.617E+01 0.722E+00 0.253E+00 -.525E+00 0.506E-02 0.884E-03 0.218E-02
-.171E+02 -.845E+00 -.148E+01 0.158E+02 0.706E+00 0.976E+00 0.113E+01 0.373E-03 0.442E+00 0.438E-03 0.517E-02 -.365E-02
0.509E+01 0.174E+01 -.171E+01 -.356E+01 -.769E+00 0.219E+01 -.151E+01 -.875E+00 -.609E+00 0.238E-02 0.545E-02 -.227E-02
0.769E-01 -.387E+00 -.215E+01 0.901E+00 0.100E+01 0.208E+01 -.867E+00 -.599E+00 -.637E-01 0.107E-02 -.138E-02 0.320E-02
0.188E+02 0.125E+00 -.378E+02 -.222E+02 0.172E+01 0.412E+02 0.374E+01 -.191E+01 -.328E+01 0.366E-02 0.168E-02 -.469E-02
-.102E+02 -.126E+02 -.711E+01 0.926E+01 0.127E+02 0.620E+01 0.103E+01 0.331E-02 0.107E+01 0.287E-02 0.254E-02 0.602E-02
0.155E+02 0.139E+01 0.177E+00 -.132E+02 -.916E+00 -.853E+00 -.208E+01 -.882E+00 0.941E+00 0.340E-02 0.246E-02 0.402E-02
0.133E+02 -.686E+02 -.715E+02 -.146E+02 0.818E+02 0.888E+02 0.116E+01 -.132E+02 -.173E+02 -.749E-03 0.243E-02 0.700E-03
0.187E+02 0.240E+02 0.509E+02 -.191E+02 -.360E+02 -.663E+02 0.365E+00 0.121E+02 0.154E+02 -.415E-02 0.361E-02 -.925E-03
-.224E+01 -.504E+02 0.845E+02 0.395E+01 0.613E+02 -.998E+02 -.165E+01 -.111E+02 0.151E+02 0.210E-02 -.228E-02 -.192E-03
0.375E+02 0.332E+02 -.107E+03 -.381E+02 -.445E+02 0.125E+03 0.624E+00 0.114E+02 -.178E+02 0.866E-03 0.187E-02 0.212E-02
0.583E+02 -.236E+01 0.796E+02 -.709E+02 0.327E+01 -.957E+02 0.127E+02 -.888E+00 0.161E+02 -.140E-02 0.249E-02 -.684E-03
0.556E+02 0.117E+02 -.821E+02 -.683E+02 -.157E+02 0.989E+02 0.128E+02 0.391E+01 -.167E+02 0.107E-02 -.217E-03 0.447E-02
-.597E+01 -.642E+02 -.610E+02 0.181E+02 0.723E+02 0.764E+02 -.121E+02 -.788E+01 -.154E+02 -.346E-02 0.349E-02 0.156E-02
-.236E+02 -.747E+02 -.476E+02 0.351E+02 0.857E+02 0.629E+02 -.115E+02 -.110E+02 -.153E+02 -.452E-02 -.170E-02 0.242E-02
0.248E+02 -.258E+02 0.780E+02 -.279E+02 0.332E+02 -.904E+02 0.306E+01 -.753E+01 0.124E+02 0.430E-02 0.146E-02 -.245E-02
-.212E+01 0.936E+02 -.759E+02 0.491E+01 -.106E+03 0.926E+02 -.275E+01 0.129E+02 -.167E+02 0.186E-02 0.270E-02 -.200E-02
0.494E+02 0.374E+02 0.472E+02 -.600E+02 -.430E+02 -.609E+02 0.108E+02 0.566E+01 0.137E+02 -.289E-02 0.431E-02 -.275E-02
0.399E+02 -.349E+01 -.746E+02 -.501E+02 0.885E+01 0.914E+02 0.103E+02 -.531E+01 -.168E+02 0.316E-02 -.108E-02 0.196E-02
-.398E+02 -.104E+02 -.426E+02 0.509E+02 0.396E+01 0.597E+02 -.113E+02 0.650E+01 -.170E+02 -.133E-02 0.246E-02 0.314E-02
-.225E+02 -.371E+02 0.917E+02 0.336E+02 0.370E+02 -.106E+03 -.110E+02 0.184E+00 0.147E+02 -.162E-02 -.291E-02 -.220E-02
-.729E+01 -.226E+02 -.501E+02 0.113E+02 0.318E+02 0.628E+02 -.414E+01 -.935E+01 -.126E+02 0.729E-02 0.140E-02 0.414E-02
0.137E+02 0.625E+02 0.558E+02 -.905E+01 -.758E+02 -.729E+02 -.475E+01 0.134E+02 0.169E+02 0.159E-02 -.107E-02 0.860E-03
0.233E+02 -.408E+02 0.674E+02 -.265E+02 0.521E+02 -.834E+02 0.327E+01 -.114E+02 0.161E+02 0.894E-02 0.255E-02 -.434E-02
0.347E+02 0.220E+02 -.824E+02 -.373E+02 -.329E+02 0.968E+02 0.256E+01 0.107E+02 -.146E+02 -.294E-03 -.905E-02 -.186E-03
0.447E+02 -.413E+02 0.757E+02 -.590E+02 0.513E+02 -.927E+02 0.142E+02 -.101E+02 0.170E+02 0.157E-02 -.215E-02 -.575E-03
0.588E+02 0.417E+02 -.876E+02 -.727E+02 -.515E+02 0.104E+03 0.138E+02 0.998E+01 -.166E+02 0.112E-01 -.710E-02 -.132E-02
-.948E+02 0.586E+02 0.688E+02 0.109E+03 -.695E+02 -.848E+02 -.141E+02 0.110E+02 0.157E+02 0.462E-02 -.693E-02 0.438E-02
-.321E+02 -.152E+02 -.286E+02 0.367E+02 0.248E+02 0.415E+02 -.469E+01 -.993E+01 -.128E+02 0.281E-02 0.177E-02 0.307E-02
0.561E+01 0.616E+02 0.709E+02 -.321E+01 -.747E+02 -.879E+02 -.237E+01 0.128E+02 0.172E+02 0.872E-03 0.166E-02 -.118E-02
0.304E+02 -.192E+02 0.789E+02 -.437E+02 0.266E+02 -.954E+02 0.133E+02 -.754E+01 0.164E+02 0.592E-02 -.233E-02 0.169E-02
0.513E+02 0.253E+02 -.896E+02 -.578E+02 -.361E+02 0.106E+03 0.645E+01 0.107E+02 -.159E+02 -.198E-02 -.535E-02 -.270E-02
0.580E+02 -.281E+02 0.715E+02 -.700E+02 0.364E+02 -.859E+02 0.121E+02 -.842E+01 0.143E+02 -.236E-02 0.125E-03 -.125E-02
0.441E+02 0.461E+02 -.609E+02 -.559E+02 -.574E+02 0.736E+02 0.117E+02 0.115E+02 -.129E+02 0.304E-02 -.131E-02 0.284E-03
-.289E+02 -.146E+02 -.643E+02 0.418E+02 0.225E+02 0.780E+02 -.129E+02 -.794E+01 -.137E+02 0.674E-02 0.763E-02 -.374E-03
-.391E+02 0.383E+02 0.688E+02 0.512E+02 -.442E+02 -.862E+02 -.126E+02 0.579E+01 0.172E+02 0.642E-02 0.337E-03 -.576E-02
-.210E+02 -.423E+02 -.486E+02 0.268E+02 0.539E+02 0.643E+02 -.583E+01 -.117E+02 -.157E+02 0.894E-02 0.173E-04 -.157E-02
-.503E+01 0.654E+02 0.540E+02 0.114E+02 -.779E+02 -.723E+02 -.635E+01 0.127E+02 0.183E+02 -.185E-02 -.286E-02 -.521E-02
0.307E+02 -.121E+02 0.630E+02 -.394E+02 0.204E+02 -.776E+02 0.878E+01 -.832E+01 0.148E+02 -.664E-03 0.801E-02 -.301E-02
0.996E+01 0.233E+02 -.645E+02 -.961E+01 -.326E+02 0.773E+02 -.357E+00 0.945E+01 -.127E+02 -.188E-02 0.343E-02 0.233E-02
0.713E+02 -.253E+02 0.768E+02 -.866E+02 0.322E+02 -.968E+02 0.152E+02 -.681E+01 0.198E+02 -.205E-02 0.154E-02 -.529E-02
0.538E+02 0.349E+02 -.773E+02 -.649E+02 -.415E+02 0.928E+02 0.112E+02 0.650E+01 -.154E+02 0.347E-02 -.254E-03 0.123E-02
-.805E+02 0.297E+02 0.707E+02 0.939E+02 -.357E+02 -.852E+02 -.134E+02 0.599E+01 0.144E+02 0.107E-01 -.448E-02 0.478E-02
-.536E+02 -.371E+02 -.359E+02 0.637E+02 0.463E+02 0.500E+02 -.101E+02 -.890E+01 -.142E+02 0.638E-02 -.141E-03 0.551E-02
-.198E+02 0.648E+02 0.775E+02 0.286E+02 -.800E+02 -.973E+02 -.871E+01 0.151E+02 0.198E+02 -.333E-02 -.451E-02 -.161E-02
0.421E+02 -.162E+02 0.555E+02 -.539E+02 0.224E+02 -.678E+02 0.118E+02 -.619E+01 0.126E+02 0.288E-02 0.435E-02 0.681E-02
-.320E+02 -.676E+01 -.533E+02 0.408E+02 -.465E+01 0.671E+02 -.877E+01 0.117E+02 -.137E+02 0.245E-02 -.381E-03 0.475E-02
0.497E+02 -.490E+02 0.630E+02 -.637E+02 0.584E+02 -.790E+02 0.140E+02 -.928E+01 0.157E+02 -.283E-02 -.109E-02 -.125E-02
0.614E+02 0.308E+02 -.763E+02 -.746E+02 -.380E+02 0.934E+02 0.133E+02 0.708E+01 -.170E+02 -.316E-02 -.464E-02 0.220E-02
-.433E+02 0.631E+02 0.481E+02 0.552E+02 -.756E+02 -.603E+02 -.125E+02 0.125E+02 0.120E+02 0.467E-02 -.293E-02 -.874E-02
0.130E+02 -.771E+02 -.784E+02 -.160E+02 0.909E+02 0.984E+02 0.306E+01 -.141E+02 -.198E+02 -.394E-02 0.312E-04 0.787E-03
0.199E+02 0.362E+02 0.614E+02 -.269E+02 -.484E+02 -.750E+02 0.708E+01 0.121E+02 0.135E+02 -.384E-02 0.701E-02 -.892E-03
-.338E+02 -.496E+02 0.850E+02 0.431E+02 0.601E+02 -.994E+02 -.931E+01 -.106E+02 0.143E+02 0.894E-03 0.263E-02 0.342E-02
-.911E+01 0.545E+02 -.712E+02 0.104E+02 -.681E+02 0.884E+02 -.129E+01 0.136E+02 -.173E+02 -.147E-03 0.269E-02 0.538E-03
0.333E+02 -.115E+02 0.771E+02 -.444E+02 0.126E+02 -.926E+02 0.112E+02 -.109E+01 0.155E+02 -.390E-02 -.219E-02 0.901E-03
0.408E+02 -.181E+02 -.567E+02 -.522E+02 0.233E+02 0.729E+02 0.114E+02 -.526E+01 -.162E+02 -.391E-02 0.411E-02 0.368E-02
-.545E+02 -.106E+02 -.864E+02 0.688E+02 0.104E+02 0.104E+03 -.142E+02 0.326E+00 -.180E+02 -.144E-02 0.732E-02 0.205E-03
-.327E+02 -.237E+01 0.673E+02 0.470E+02 -.269E+00 -.840E+02 -.144E+02 0.251E+01 0.167E+02 -.343E-02 0.819E-02 -.178E-02
0.815E+01 -.577E+02 -.757E+02 -.110E+02 0.696E+02 0.916E+02 0.288E+01 -.122E+02 -.157E+02 -.828E-02 0.154E-02 0.660E-02
-.106E+02 -.427E+02 0.466E+02 0.164E+02 0.540E+02 -.590E+02 -.594E+01 -.115E+02 0.124E+02 0.718E-03 0.836E-02 -.343E-02
-.182E+02 0.944E+02 -.724E+02 0.217E+02 -.108E+03 0.887E+02 -.333E+01 0.141E+02 -.162E+02 -.325E-03 -.217E-02 -.483E-04
0.358E+02 0.573E+02 0.366E+02 -.461E+02 -.647E+02 -.500E+02 0.104E+02 0.734E+01 0.134E+02 -.153E-02 0.367E-02 -.232E-02
0.275E+02 -.226E+02 -.726E+02 -.349E+02 0.349E+02 0.882E+02 0.766E+01 -.123E+02 -.156E+02 -.185E-03 0.190E-02 0.159E-02
-.526E+02 -.788E+00 -.360E+02 0.651E+02 -.804E+01 0.528E+02 -.126E+02 0.890E+01 -.167E+02 0.150E-02 0.416E-03 0.306E-03
-.377E+01 -.550E+02 0.930E+02 0.123E+02 0.592E+02 -.107E+03 -.879E+01 -.429E+01 0.136E+02 0.667E-03 0.762E-03 -.120E-02
0.171E+02 -.158E+02 -.369E+02 -.216E+02 0.253E+02 0.475E+02 0.453E+01 -.968E+01 -.104E+02 -.563E-02 0.160E-02 0.433E-02
-.250E+02 0.275E+02 0.858E+02 0.317E+02 -.368E+02 -.103E+03 -.661E+01 0.927E+01 0.172E+02 -.827E-02 -.729E-02 0.370E-02
0.746E+01 -.488E+02 0.537E+02 -.104E+02 0.629E+02 -.710E+02 0.282E+01 -.141E+02 0.173E+02 -.542E-02 0.614E-02 0.115E-03
0.329E+02 0.493E+02 -.404E+02 -.389E+02 -.616E+02 0.558E+02 0.604E+01 0.123E+02 -.154E+02 -.101E-01 -.126E-01 0.148E-02
0.623E+02 -.370E+02 0.677E+02 -.748E+02 0.470E+02 -.810E+02 0.128E+02 -.991E+01 0.131E+02 -.986E-02 -.258E-02 0.586E-03
-.371E+02 -.503E+01 -.854E+02 0.502E+02 0.898E+01 0.103E+03 -.132E+02 -.390E+01 -.172E+02 -.341E-02 -.148E-02 -.144E-02
-.208E+02 0.333E+02 0.646E+02 0.354E+02 -.384E+02 -.833E+02 -.145E+02 0.518E+01 0.187E+02 -.314E-02 -.204E-02 -.150E-02
0.504E+02 -.118E+02 -.465E+02 -.587E+02 0.220E+02 0.575E+02 0.812E+01 -.104E+02 -.109E+02 -.304E-02 0.403E-02 -.217E-03
-.291E+02 0.531E+02 0.604E+02 0.339E+02 -.646E+02 -.759E+02 -.473E+01 0.113E+02 0.156E+02 -.481E-02 -.337E-02 -.287E-02
0.128E+02 -.392E+02 0.688E+02 -.144E+02 0.519E+02 -.851E+02 0.164E+01 -.127E+02 0.163E+02 -.671E-02 -.200E-02 -.313E-03
0.182E+02 0.464E+02 -.780E+02 -.255E+02 -.581E+02 0.947E+02 0.733E+01 0.116E+02 -.167E+02 -.100E-01 -.118E-02 -.173E-02
0.375E+02 -.300E+02 0.568E+02 -.498E+02 0.392E+02 -.703E+02 0.124E+02 -.916E+01 0.133E+02 -.364E-02 -.216E-02 -.121E-02
0.430E+02 0.498E+02 -.563E+02 -.550E+02 -.606E+02 0.695E+02 0.121E+02 0.109E+02 -.131E+02 -.101E-01 -.192E-02 -.300E-03
-.539E+02 -.908E+01 -.844E+02 0.663E+02 0.146E+02 0.101E+03 -.126E+02 -.544E+01 -.164E+02 -.542E-02 0.208E-02 0.105E-02
-.446E+02 0.401E+02 0.725E+02 0.590E+02 -.440E+02 -.913E+02 -.145E+02 0.371E+01 0.188E+02 -.376E-02 0.508E-02 -.509E-02
-.338E+02 -.156E+02 -.101E+03 0.393E+02 0.271E+02 0.120E+03 -.539E+01 -.116E+02 -.192E+02 -.572E-02 -.231E-02 -.317E-02
-.721E+01 0.522E+02 0.715E+02 0.892E+01 -.635E+02 -.876E+02 -.168E+01 0.113E+02 0.163E+02 -.592E-02 -.176E-02 -.555E-02
0.820E+01 -.324E+02 0.663E+02 -.970E+01 0.448E+02 -.815E+02 0.149E+01 -.124E+02 0.153E+02 -.427E-02 0.225E-02 -.446E-02
-.156E+02 0.320E+02 -.676E+02 0.186E+02 -.427E+02 0.819E+02 -.298E+01 0.108E+02 -.141E+02 -.331E-03 0.480E-02 -.253E-02
0.403E+02 -.280E+02 0.631E+02 -.551E+02 0.351E+02 -.804E+02 0.148E+02 -.701E+01 0.173E+02 -.190E-02 0.528E-02 -.963E-02
0.422E+02 0.291E+02 -.813E+02 -.558E+02 -.356E+02 0.980E+02 0.138E+02 0.643E+01 -.166E+02 -.639E-02 0.898E-03 -.499E-02
-.473E+02 -.358E+02 -.731E+02 0.618E+02 0.453E+02 0.892E+02 -.146E+02 -.960E+01 -.159E+02 -.916E-02 -.305E-02 0.198E-02
-.104E+02 0.432E+02 0.650E+02 0.231E+02 -.531E+02 -.792E+02 -.126E+02 0.995E+01 0.143E+02 -.483E-02 -.835E-02 0.253E-02
-.229E+01 -.429E+02 -.673E+02 0.458E+01 0.549E+02 0.838E+02 -.221E+01 -.118E+02 -.166E+02 -.728E-02 -.537E-02 0.413E-02
-.191E+02 0.441E+02 0.819E+02 0.208E+02 -.585E+02 -.100E+03 -.168E+01 0.144E+02 0.181E+02 -.465E-02 0.591E-03 0.361E-02
0.154E+02 -.465E+02 0.659E+02 -.185E+02 0.578E+02 -.817E+02 0.308E+01 -.112E+02 0.160E+02 -.814E-02 0.258E-02 0.545E-02
-.388E+02 0.893E+00 -.484E+02 0.470E+02 -.140E+02 0.637E+02 -.827E+01 0.131E+02 -.152E+02 0.169E-02 -.890E-04 0.346E-02
0.356E+02 -.416E+02 0.556E+02 -.477E+02 0.468E+02 -.702E+02 0.122E+02 -.502E+01 0.144E+02 0.166E-02 0.287E-02 0.464E-02
0.371E+02 -.672E+01 -.639E+02 -.488E+02 0.518E+01 0.789E+02 0.116E+02 0.149E+01 -.152E+02 -.872E-02 -.202E-03 0.642E-02
-.447E+02 -.364E+02 -.618E+02 0.579E+02 0.497E+02 0.740E+02 -.132E+02 -.134E+02 -.121E+02 -.724E-02 0.275E-02 -.305E-02
-.109E+02 0.510E+02 0.510E+02 0.227E+02 -.628E+02 -.630E+02 -.117E+02 0.118E+02 0.121E+02 0.272E-04 -.197E-02 -.358E-03
-.131E+02 -.645E+02 -.747E+02 0.128E+02 0.776E+02 0.929E+02 0.209E+00 -.131E+02 -.182E+02 0.247E-03 0.524E-02 -.384E-02
-.570E+02 0.335E+02 0.405E+02 0.648E+02 -.438E+02 -.540E+02 -.782E+01 0.103E+02 0.135E+02 0.276E-02 -.249E-03 -.935E-03
-.237E+02 -.563E+02 0.885E+02 0.277E+02 0.695E+02 -.105E+03 -.407E+01 -.133E+02 0.166E+02 0.448E-02 -.758E-02 -.115E-02
0.166E+01 0.564E+02 -.741E+02 -.754E+01 -.681E+02 0.911E+02 0.590E+01 0.119E+02 -.169E+02 0.124E-02 -.232E-02 0.475E-02
0.342E+02 -.357E+02 0.616E+02 -.463E+02 0.435E+02 -.741E+02 0.122E+02 -.773E+01 0.124E+02 0.396E-02 -.147E-02 -.261E-02
0.312E+02 0.310E+02 -.559E+02 -.431E+02 -.381E+02 0.710E+02 0.120E+02 0.698E+01 -.151E+02 -.947E-03 -.337E-02 0.333E-02
-.908E+02 -.391E+02 -.704E+02 0.105E+03 0.460E+02 0.850E+02 -.148E+02 -.671E+01 -.145E+02 0.612E-02 0.674E-02 0.283E-02
-.491E+02 -.119E+02 0.652E+02 0.609E+02 0.124E+02 -.809E+02 -.121E+02 -.665E+00 0.156E+02 0.120E-02 0.847E-02 -.321E-02
-.439E+01 -.544E+02 -.767E+02 0.327E+01 0.659E+02 0.913E+02 0.112E+01 -.118E+02 -.146E+02 0.310E-02 0.427E-02 0.738E-02
-.331E+02 -.263E+02 0.403E+02 0.395E+02 0.360E+02 -.512E+02 -.637E+01 -.987E+01 0.107E+02 0.420E-02 0.599E-02 -.948E-03
-.180E+02 0.992E+02 -.735E+02 0.198E+02 -.114E+03 0.906E+02 -.174E+01 0.146E+02 -.171E+02 0.169E-02 -.783E-02 -.475E-02
0.316E+02 0.240E+02 0.509E+02 -.433E+02 -.234E+02 -.644E+02 0.120E+02 -.613E+00 0.134E+02 -.267E-02 0.251E-02 -.140E-02
0.203E+02 -.153E+02 -.775E+02 -.291E+02 0.274E+02 0.932E+02 0.877E+01 -.123E+02 -.158E+02 0.141E-02 -.129E-02 0.398E-03
-.582E+02 -.109E+02 -.522E+02 0.705E+02 0.567E+01 0.702E+02 -.126E+02 0.530E+01 -.178E+02 0.176E-02 0.141E-02 -.311E-02
-.271E+02 -.446E+02 0.101E+03 0.373E+02 0.472E+02 -.117E+03 -.104E+02 -.269E+01 0.157E+02 0.262E-02 -.741E-03 -.478E-03
-.160E+02 -.350E+02 -.546E+02 0.185E+02 0.457E+02 0.689E+02 -.245E+01 -.107E+02 -.144E+02 -.473E-03 -.406E-02 0.368E-02
-.283E+02 0.462E+02 0.756E+02 0.313E+02 -.577E+02 -.908E+02 -.310E+01 0.116E+02 0.149E+02 0.547E-02 -.633E-02 0.202E-02
0.122E+02 -.403E+02 0.671E+02 -.169E+02 0.514E+02 -.824E+02 0.465E+01 -.110E+02 0.155E+02 -.242E-02 0.124E-02 -.131E-02
-.366E+01 0.442E+02 -.566E+02 -.265E+00 -.564E+02 0.723E+02 0.402E+01 0.121E+02 -.159E+02 0.343E-02 -.693E-02 0.249E-02
0.389E+02 -.242E+02 0.673E+02 -.515E+02 0.310E+02 -.796E+02 0.123E+02 -.684E+01 0.125E+02 0.494E-02 -.337E-03 0.208E-02
0.356E+02 0.313E+02 -.468E+02 -.486E+02 -.398E+02 0.605E+02 0.129E+02 0.865E+01 -.137E+02 -.853E-03 -.771E-02 0.471E-03
-.629E+02 -.111E+01 -.795E+02 0.768E+02 0.508E+01 0.963E+02 -.139E+02 -.389E+01 -.167E+02 -.240E-03 -.540E-02 0.546E-02
-.590E+02 0.313E+02 0.755E+02 0.740E+02 -.374E+02 -.931E+02 -.149E+02 0.619E+01 0.175E+02 -.529E-02 -.473E-02 0.952E-03
0.297E+02 -.187E+02 -.610E+02 -.390E+02 0.304E+02 0.738E+02 0.928E+01 -.118E+02 -.127E+02 -.212E-02 -.198E-03 -.451E-03
-.237E+02 0.459E+02 0.558E+02 0.281E+02 -.572E+02 -.707E+02 -.459E+01 0.112E+02 0.149E+02 0.849E-02 0.495E-03 -.621E-02
0.222E+01 -.422E+02 0.740E+02 -.504E+01 0.557E+02 -.920E+02 0.293E+01 -.134E+02 0.180E+02 -.640E-02 -.637E-02 0.219E-02
0.360E+02 0.232E+02 -.100E+03 -.440E+02 -.331E+02 0.117E+03 0.787E+01 0.989E+01 -.169E+02 0.528E-02 -.619E-03 -.711E-02
0.312E+02 -.395E+02 0.492E+02 -.429E+02 0.502E+02 -.618E+02 0.116E+02 -.105E+02 0.127E+02 0.401E-02 -.238E-02 0.120E-02
0.298E+02 0.448E+02 -.713E+02 -.423E+02 -.565E+02 0.838E+02 0.125E+02 0.118E+02 -.125E+02 -.462E-03 -.274E-02 -.315E-02
-.510E+02 -.253E+02 -.731E+02 0.633E+02 0.331E+02 0.883E+02 -.125E+02 -.773E+01 -.151E+02 0.607E-02 -.507E-03 0.123E-02
-.450E+02 0.352E+02 0.553E+02 0.574E+02 -.413E+02 -.696E+02 -.126E+02 0.606E+01 0.141E+02 -.220E-02 -.523E-02 -.557E-02
-.512E+02 -.326E+02 -.422E+02 0.581E+02 0.441E+02 0.568E+02 -.677E+01 -.117E+02 -.145E+02 -.279E-02 0.189E-02 -.684E-03
-.257E+02 0.413E+02 0.702E+02 0.289E+02 -.525E+02 -.857E+02 -.327E+01 0.111E+02 0.157E+02 0.636E-02 0.289E-02 -.241E-02
0.166E+02 -.170E+02 0.730E+02 -.262E+02 0.258E+02 -.900E+02 0.949E+01 -.876E+01 0.171E+02 -.271E-02 0.113E-01 -.530E-02
0.321E+02 0.515E+01 -.701E+02 -.442E+02 -.107E+02 0.861E+02 0.121E+02 0.560E+01 -.161E+02 0.614E-02 0.611E-02 0.867E-03
0.341E+02 -.315E+02 0.494E+02 -.452E+02 0.397E+02 -.622E+02 0.110E+02 -.814E+01 0.129E+02 0.168E-02 0.786E-02 -.709E-02
0.219E+02 0.385E+02 -.534E+02 -.331E+02 -.481E+02 0.653E+02 0.114E+02 0.944E+01 -.119E+02 -.286E-03 0.825E-02 -.358E-02
-.603E+02 -.223E+02 -.727E+02 0.740E+02 0.282E+02 0.894E+02 -.138E+02 -.601E+01 -.167E+02 0.572E-02 0.208E-02 0.581E-02
-.476E+02 0.271E+02 0.737E+02 0.607E+02 -.334E+02 -.888E+02 -.130E+02 0.623E+01 0.152E+02 0.673E-03 -.395E-02 0.400E-02
-.147E+02 -.506E+02 -.825E+02 0.161E+02 0.641E+02 0.999E+02 -.136E+01 -.134E+02 -.175E+02 0.202E-02 -.218E-02 0.576E-02
-.280E+02 0.606E+02 0.678E+02 0.358E+02 -.749E+02 -.868E+02 -.789E+01 0.145E+02 0.189E+02 0.593E-02 0.243E-02 -.132E-02
-.315E+00 -.604E+02 0.681E+02 -.123E+01 0.733E+02 -.865E+02 0.153E+01 -.129E+02 0.184E+02 0.270E-02 0.553E-02 0.617E-02
-.141E+02 0.449E+01 -.555E+02 0.172E+02 -.161E+02 0.708E+02 -.307E+01 0.116E+02 -.152E+02 0.377E-02 0.331E-02 0.706E-03
0.415E+02 -.902E+02 0.601E+02 -.522E+02 0.106E+03 -.741E+02 0.110E+02 -.155E+02 0.138E+02 0.669E-02 -.587E-03 -.932E-03
0.370E+02 0.113E+02 -.617E+02 -.493E+02 -.163E+02 0.748E+02 0.122E+02 0.495E+01 -.132E+02 0.133E-02 0.256E-02 0.673E-02
-.850E+02 0.577E+02 0.494E+02 0.987E+02 -.685E+02 -.613E+02 -.137E+02 0.107E+02 0.118E+02 -.252E-02 0.269E-02 -.426E-02
0.423E+01 -.131E+02 0.193E+02 -.621E+01 0.162E+02 -.188E+02 0.174E+01 -.292E+01 -.760E+00 0.431E-02 0.249E-02 0.135E-02
-.102E+01 -.158E+02 0.136E+02 0.440E+01 0.178E+02 -.129E+02 -.310E+01 -.188E+01 -.881E+00 0.698E-04 -.217E-02 0.105E-02
0.124E+02 0.106E+02 -.186E+02 -.144E+02 -.141E+02 0.179E+02 0.186E+01 0.335E+01 0.859E+00 0.377E-02 -.127E-02 0.796E-03
0.105E+00 0.113E+02 -.197E+02 -.111E+01 -.155E+02 0.195E+02 0.127E+01 0.388E+01 0.830E+00 0.126E-02 -.390E-02 0.394E-02
0.664E+01 0.124E+02 -.252E+02 -.713E+01 -.165E+02 0.253E+02 0.597E+00 0.378E+01 0.227E+00 0.442E-02 -.180E-02 -.141E-02
-.116E+01 -.937E+01 0.212E+02 0.471E+01 0.114E+02 -.206E+02 -.345E+01 -.198E+01 -.110E+01 0.118E-02 -.153E-02 0.136E-02
0.815E-01 -.772E+01 -.168E+02 0.984E+00 0.116E+02 0.168E+02 -.112E+01 -.365E+01 0.489E+00 -.583E-02 -.100E-02 0.924E-03
-.626E+01 -.102E+02 0.184E+02 0.949E+01 0.127E+02 -.174E+02 -.308E+01 -.225E+01 -.108E+01 0.640E-03 -.720E-03 0.231E-02
-.621E+01 0.105E+02 -.220E+02 0.496E+01 -.136E+02 0.221E+02 0.151E+01 0.409E+01 -.125E-01 0.556E-02 0.536E-02 -.298E-03
0.482E+01 0.357E+02 -.391E+01 -.520E+01 -.409E+02 0.579E+01 0.119E+00 0.501E+01 -.200E+01 0.945E-03 0.912E-03 0.500E-03
0.444E+02 -.628E+01 -.593E+01 -.497E+02 0.655E+01 0.761E+01 0.511E+01 -.750E-01 -.182E+01 -.704E-04 -.637E-03 0.683E-04
0.698E+01 -.422E+02 0.477E+01 -.729E+01 0.475E+02 -.635E+01 0.208E+00 -.512E+01 0.170E+01 0.860E-03 -.646E-03 0.373E-03
0.113E+02 -.379E+02 0.944E+01 -.123E+02 0.432E+02 -.117E+02 0.910E+00 -.491E+01 0.222E+01 -.701E-04 0.642E-03 0.272E-03
0.203E+02 -.346E+02 0.135E+02 -.219E+02 0.395E+02 -.162E+02 0.136E+01 -.462E+01 0.265E+01 0.229E-03 0.653E-03 -.913E-03
0.426E+02 -.699E+01 -.516E+01 -.478E+02 0.733E+01 0.711E+01 0.499E+01 -.128E+00 -.205E+01 -.315E-03 -.270E-03 0.534E-03
-.107E+02 0.394E+02 0.120E+02 0.117E+02 -.447E+02 -.142E+02 -.855E+00 0.493E+01 0.225E+01 -.124E-02 -.369E-04 0.645E-03
0.435E+02 -.190E+01 -.215E+01 -.488E+02 0.171E+01 0.352E+01 0.513E+01 0.291E+00 -.155E+01 0.111E-02 -.200E-03 0.228E-03
0.133E+02 -.325E+02 0.977E+01 -.140E+02 0.363E+02 -.115E+02 0.733E+00 -.439E+01 0.223E+01 0.891E-03 0.263E-02 -.122E-02
-.155E+02 0.174E+00 0.356E+02 0.185E+02 -.574E+00 -.398E+02 -.320E+01 0.576E+00 0.420E+01 0.405E-03 0.716E-03 0.497E-03
0.347E+01 0.128E+02 0.340E+02 -.378E+01 -.159E+02 -.385E+02 0.406E+00 0.322E+01 0.433E+01 -.434E-03 -.151E-03 0.417E-03
-.127E+02 0.589E+00 -.365E+02 0.157E+02 -.390E+00 0.407E+02 -.320E+01 -.308E+00 -.426E+01 0.303E-03 -.107E-03 -.730E-06
-.172E+02 -.908E+01 -.341E+02 0.201E+02 0.102E+02 0.378E+02 -.320E+01 -.130E+01 -.389E+01 -.597E-03 -.860E-03 0.727E-03
-.170E+02 -.130E+02 -.330E+02 0.202E+02 0.149E+02 0.367E+02 -.342E+01 -.193E+01 -.367E+01 0.806E-03 -.242E-03 -.136E-03
0.533E+01 0.146E+02 0.359E+02 -.590E+01 -.176E+02 -.401E+02 0.682E+00 0.313E+01 0.418E+01 0.561E-04 0.383E-03 0.105E-02
0.167E+02 0.675E+01 -.329E+02 -.198E+02 -.792E+01 0.368E+02 0.334E+01 0.131E+01 -.396E+01 -.410E-03 -.393E-03 -.200E-03
-.195E+01 0.137E+02 0.396E+02 0.221E+01 -.167E+02 -.444E+02 -.197E+00 0.298E+01 0.458E+01 0.521E-03 0.307E-03 0.136E-02
-.175E+02 -.906E+01 -.341E+02 0.204E+02 0.105E+02 0.377E+02 -.330E+01 -.154E+01 -.380E+01 0.119E-02 0.144E-02 -.335E-03
-----------------------------------------------------------------------------------------------
-.248E+01 0.110E+02 -.425E+01 -.817E-13 0.988E-12 0.426E-12 0.254E+01 -.110E+02 0.420E+01 -.188E-01 0.222E-01 0.188E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44127 1.30778 0.15776 0.102941 0.052795 -0.253945
4.06639 1.02930 5.51886 0.084393 -0.318084 -0.199724
1.11424 3.90609 1.86362 -0.247449 0.079144 -0.064012
3.59278 3.46516 3.63506 -0.093419 -0.188133 -0.074099
1.68751 1.32899 7.48105 -0.143480 0.074069 -0.029589
3.91217 0.78412 13.08737 0.298733 -0.173696 -0.289482
0.97830 3.90704 9.21825 -0.061259 0.109421 0.025769
3.41533 3.42462 11.07764 -0.303589 -0.077753 -0.153682
1.61401 6.36676 -0.05442 0.157193 0.266355 0.128238
4.08197 5.98796 5.33406 0.098483 0.090545 0.170930
0.97221 8.77257 1.82567 0.316430 -0.075967 -0.067078
3.47116 8.37835 3.49762 0.041952 0.016658 0.092214
1.42746 6.37636 7.31468 0.183169 0.244317 0.011462
4.03263 5.93577 12.75902 -0.068420 0.047984 0.056494
0.89256 8.75833 9.15092 0.015428 -0.250385 0.295061
3.40575 8.31725 10.91627 -0.042040 0.109604 0.063555
1.39574 11.26326 0.02827 0.139711 0.218056 -0.051240
4.06126 10.82627 5.37278 -0.015799 0.011339 0.122461
0.81005 13.64898 1.98276 -0.011194 -0.145949 -0.220184
3.42888 13.26130 3.62900 -0.074148 0.006589 0.112271
1.44482 11.24713 7.38284 0.107616 0.157271 0.006043
3.99498 10.76162 12.74405 -0.048587 0.112565 0.041375
1.11135 13.67029 9.32694 -0.073646 0.275470 0.100587
3.61638 13.16521 11.03102 -0.092584 -0.232946 0.259002
6.43470 1.37613 0.16511 0.198448 0.151080 -0.242619
8.88470 1.05126 5.55558 0.111168 -0.043404 -0.071019
6.03575 3.99233 1.78604 -0.168748 0.230266 -0.195792
8.43264 3.51441 3.69441 -0.056911 -0.075951 0.058694
6.47814 1.47027 7.38912 0.102393 0.395143 -0.152340
8.78945 0.81290 13.00892 0.173175 -0.040142 0.072887
5.88612 3.98115 9.19585 -0.127291 0.182407 -0.327622
8.27358 3.50797 11.09344 -0.213942 -0.102119 -0.198097
6.43238 6.45113 14.53761 0.064790 -0.011844 0.050400
8.93780 5.93252 5.51247 0.070290 -0.008679 0.177124
5.82154 8.84188 1.64318 0.107799 -0.077106 0.026208
8.36989 8.36055 3.68890 -0.265775 -0.156974 -0.054459
6.41301 6.38139 7.22339 0.282061 0.025610 -0.050106
8.97954 5.92508 12.87687 -0.017220 -0.047640 -0.000028
5.90188 8.77862 9.12383 -0.197540 -0.094098 0.146027
8.31522 8.33180 11.02171 -0.214732 0.013696 0.026899
6.37920 11.30851 -0.06237 0.059468 0.083794 -0.070430
8.83464 10.81849 5.51932 0.012792 0.182930 0.015464
5.80788 13.69996 1.87849 0.007924 0.113913 -0.143448
8.22367 13.29932 3.74223 -0.123654 -0.211994 -0.102151
6.42957 11.24381 7.32788 0.163701 -0.151604 -0.146683
8.77874 10.78112 12.82843 0.124165 0.051076 0.025687
5.95668 13.71739 9.16827 -0.017696 0.163026 0.144378
8.44514 13.20697 11.00809 0.020080 -0.344721 0.314464
11.25978 1.36732 0.11111 0.296632 0.123001 -0.189754
13.75954 0.87382 5.55253 0.224670 -0.103442 -0.066906
10.95662 3.86795 1.88455 -0.132403 -0.057284 -0.213741
13.38594 3.41602 3.75417 -0.103721 -0.166220 -0.182746
11.37718 1.54471 7.38614 0.013288 0.243713 0.086214
13.68329 0.87454 13.01890 0.233703 -0.153035 -0.133168
10.76871 4.02643 9.25705 0.087073 0.233107 -0.007126
13.19384 3.61173 11.10856 -0.186983 -0.306607 -0.232869
11.39901 6.37539 0.04828 0.128341 -0.165587 0.011122
13.72435 5.86986 5.58211 0.064150 -0.342597 0.128285
10.82334 8.83558 1.86625 -0.100519 0.003998 0.030404
13.25177 8.31682 3.71713 0.146203 -0.043486 -0.064147
11.27369 6.44314 7.36024 0.124648 -0.309737 0.016906
13.84594 5.98069 12.92333 0.280366 0.035154 -0.059865
10.75495 8.84754 9.18162 -0.071855 -0.130197 0.162744
13.18851 8.36685 11.02692 0.170753 -0.013696 -0.036877
11.16961 11.29936 0.00095 -0.174082 0.005867 -0.204016
13.70581 10.76535 5.56358 0.007832 0.098813 -0.030222
10.56963 13.68213 1.86365 -0.104358 -0.134163 -0.064327
13.00960 13.20403 3.75292 0.021602 0.102017 -0.133114
11.27765 11.26837 7.36545 0.111439 0.015850 -0.134971
13.77201 10.83730 12.76801 0.377215 -0.059528 0.103528
10.86705 13.73429 9.14400 0.086653 0.129976 0.166255
13.35583 13.25833 11.00220 0.132592 -0.402135 0.268927
1.09838 0.43265 1.47073 -0.112276 0.003398 0.025775
3.82295 1.96459 4.21598 0.009261 0.113415 -0.003688
1.32248 2.85702 0.63720 0.066392 -0.183488 -0.173715
3.81846 4.44466 4.90321 0.012398 0.082498 0.072535
4.51228 3.74939 2.31889 0.081426 0.028734 0.041074
2.05647 3.59085 3.13700 0.186750 -0.058507 0.085855
3.20738 1.38130 6.85742 0.083261 0.193487 -0.051541
1.69072 0.37460 8.82018 0.023217 -0.013073 -0.049189
1.25105 2.80143 8.04597 -0.018609 -0.112894 -0.106130
3.79699 4.38450 12.33496 0.037442 0.030159 0.074502
4.41356 3.57273 9.77950 0.149728 0.088218 -0.004830
1.92263 3.80061 10.52970 0.110079 0.043205 -0.041578
2.94897 0.87858 -0.32135 -0.208588 0.044759 0.122534
0.48901 1.09678 13.56164 0.009281 0.022179 0.029034
1.45892 5.35483 1.20885 -0.105908 -0.060983 0.076828
3.90864 6.87582 3.96357 -0.054955 0.090005 -0.124447
1.20895 7.84097 0.51314 0.000508 -0.137594 0.110655
3.70167 9.32734 4.82172 0.009488 -0.116987 -0.151292
4.25531 8.86526 2.14722 -0.105174 -0.011723 0.042542
1.91002 8.33885 3.08099 -0.054505 0.091493 0.143597
0.54825 5.86294 6.05732 -0.075059 0.068265 -0.268274
1.30482 5.35726 8.57085 -0.116582 -0.268443 0.073345
3.77350 6.82472 11.42134 0.020424 -0.296346 0.228460
0.82091 7.79596 7.85839 0.003556 -0.115941 -0.047011
3.54438 9.27975 12.23383 -0.008028 -0.094343 -0.007125
4.35897 8.74671 9.66374 0.129246 -0.047674 -0.088188
1.88557 8.26716 10.34986 -0.030274 0.117567 -0.076466
3.13171 6.34815 14.06483 -0.013854 -0.048401 -0.014251
0.67481 6.03666 13.40348 -0.424623 -0.102576 -0.231930
1.32288 10.27666 1.32334 -0.036870 -0.125331 0.029426
3.90366 11.75959 4.03795 0.036885 0.178372 -0.068569
0.85032 12.69453 0.65438 0.038358 -0.025440 0.203305
3.73138 14.25119 4.91234 -0.005936 0.109140 0.077902
4.23546 13.63595 2.27957 -0.013687 0.022368 -0.089984
1.84419 13.28868 3.20296 0.101665 -0.083545 0.064562
0.51104 10.85448 6.10153 -0.018112 0.001949 -0.047390
1.40371 10.19246 8.61916 0.037497 0.245563 -0.153776
4.02473 11.63056 11.34581 0.057752 -0.106685 -0.004768
0.98084 12.66519 8.06350 -0.051499 0.009298 0.231688
3.96994 13.98959 12.40793 0.000745 0.334527 0.158592
4.43184 13.66163 9.72986 0.101344 0.078603 -0.226739
2.03214 13.23629 10.61108 0.087477 -0.126190 -0.016274
0.54573 10.72592 13.46181 -0.493986 -0.050120 -0.224470
6.05915 0.52671 1.47726 -0.031411 -0.204548 0.229304
8.49194 2.00102 4.28946 0.083189 -0.102328 -0.065399
6.45864 2.93571 0.62913 -0.000412 -0.152144 -0.169510
8.71382 4.41301 5.01169 -0.039886 -0.012802 -0.085231
9.42407 3.72039 2.42225 0.067073 0.101590 0.038419
6.95625 3.88201 3.11709 0.037891 -0.036949 0.012116
8.00932 1.25878 6.90840 0.100281 0.145673 -0.043730
5.60491 1.17569 6.03968 -0.106945 -0.123112 -0.009154
6.16152 0.51052 8.64548 0.041896 -0.343239 0.207096
6.31779 2.97390 7.98698 -0.085261 -0.183114 -0.019722
8.71544 4.39530 12.38356 0.094447 0.250740 0.079114
9.30761 3.59442 9.82185 0.056854 0.011675 0.069292
6.84983 4.05804 10.48792 0.243849 -0.049957 0.067154
7.89653 0.88407 -0.34680 -0.052210 0.066141 0.025769
5.40410 1.19131 13.63443 -0.271996 -0.097444 -0.150600
6.13176 5.46082 1.07382 -0.024855 -0.192430 0.198372
8.82416 6.88410 4.21450 0.067869 -0.065326 0.138478
6.05489 7.96428 0.27376 -0.103126 -0.023958 0.028939
8.46100 9.32813 5.00456 0.058060 0.024751 -0.033157
9.30168 8.84605 2.45047 0.320391 0.094071 -0.281695
7.98964 6.25644 6.80663 -0.113008 0.052773 0.070353
5.64810 6.07252 5.82072 0.064684 0.051432 -0.039721
5.93306 5.43901 8.45562 -0.177446 -0.171214 0.099111
8.76204 6.86863 11.56184 0.078605 -0.228999 0.099971
6.10484 7.88586 7.77674 0.034203 -0.081794 -0.060589
8.36440 9.28901 12.34139 -0.024360 -0.117339 -0.042692
9.24455 8.80579 9.77845 0.107194 -0.003094 -0.132234
6.81005 8.29228 10.38346 0.122799 0.033860 0.084703
8.00021 6.32844 14.11544 -0.119667 0.080699 0.074924
5.58395 6.09745 13.20563 -0.019949 -0.139168 -0.012869
6.24096 10.36699 1.25361 0.072721 -0.128079 0.078008
8.57529 11.79457 4.24435 0.025091 -0.010889 0.064259
6.03944 12.80460 0.52012 -0.011999 0.027772 0.159264
8.61639 14.27133 4.98194 -0.031362 0.116904 0.204664
9.04538 13.66349 2.39948 -0.017921 0.077507 0.048872
6.66097 13.33957 3.22786 0.146507 -0.037139 0.064939
7.96897 11.25522 6.82379 -0.004160 -0.135848 0.151099
5.58174 10.79084 6.00145 0.077119 0.053608 0.065936
6.22111 10.29187 8.63166 0.062671 0.217965 -0.052133
8.65927 11.66033 11.45975 0.027416 0.034814 -0.101024
6.10055 12.74817 7.86598 -0.046865 0.080886 0.155843
8.81121 14.02951 12.36442 -0.047344 0.085110 0.082850
9.36578 13.59697 9.73887 0.043213 0.110400 -0.170434
6.92095 13.42719 10.45923 -0.115098 -0.050097 -0.182999
7.87211 11.35877 14.04655 0.052211 -0.097677 0.072621
5.48595 10.74484 13.41945 0.064169 -0.000927 0.068865
10.91114 0.47628 1.41552 -0.045628 -0.050342 0.009056
13.76247 1.92444 4.28958 -0.035654 0.048959 -0.006419
11.20368 2.91529 0.58732 -0.060918 -0.033059 -0.017568
13.40917 4.36263 5.06658 0.016530 0.152909 0.053642
14.33322 3.85863 2.49235 0.118279 0.046256 -0.033118
11.87154 3.47188 3.15480 0.152882 -0.097670 0.044383
12.90102 1.38841 6.84142 -0.128887 0.150969 0.111380
10.41722 1.30757 6.08193 -0.242915 -0.114155 -0.138822
11.09765 0.53067 8.63131 0.002498 -0.199815 0.091748
11.21871 3.01896 8.06513 0.001345 -0.164589 -0.222886
13.56924 4.46021 12.43738 0.102783 -0.035288 0.081698
14.18690 3.77614 9.81352 0.330487 0.026333 -0.113184
11.74122 4.11618 10.55484 -0.034542 -0.122157 -0.050223
12.77708 0.98712 -0.36251 -0.318752 0.085929 0.224292
10.31135 1.16612 13.52170 -0.148938 -0.059945 -0.079857
11.23676 5.36800 1.32284 0.004752 0.132937 -0.034051
13.55670 6.82759 4.28567 -0.116272 0.184365 -0.240538
11.00059 7.84847 0.58418 -0.049896 0.119475 0.145163
13.39126 9.27417 5.02510 0.101178 -0.116180 -0.131055
14.20460 8.71288 2.44346 -0.372420 -0.085637 0.148506
11.74676 8.37644 3.12464 -0.117624 0.152936 -0.078288
12.83205 6.25971 6.89890 -0.032460 0.077825 0.052005
10.46129 6.04966 6.02656 0.103188 0.060235 -0.085617
10.79784 5.51990 8.60843 0.000329 -0.084784 0.022318
13.61757 6.91320 11.60836 -0.095497 -0.066025 -0.001676
10.94922 7.96250 7.82861 0.102358 0.077887 0.058586
13.28254 9.36127 12.30666 -0.086326 -0.037062 0.130176
14.13411 8.83032 9.79159 -0.074860 0.144815 0.156879
11.68684 8.32540 10.41133 0.023106 0.098137 0.015543
12.93588 6.36905 14.21360 -0.162510 0.045715 0.156827
10.48634 6.00543 13.48472 -0.164718 -0.055953 -0.185764
11.16665 10.32243 1.30795 0.043845 -0.177276 0.067314
13.43250 11.73037 4.28238 -0.052474 -0.018693 0.113492
10.62218 12.74652 0.54047 -0.126320 0.071276 0.138673
13.06065 14.21796 5.01086 -0.104847 0.100527 -0.033645
14.03055 13.61898 2.56075 -0.082669 0.014208 0.111974
11.52098 13.20309 3.09325 0.110955 -0.124783 -0.009322
12.81742 11.15133 6.86274 -0.146739 -0.113797 0.089302
10.36748 10.88526 6.06593 0.134257 -0.059688 0.027267
11.05259 10.37026 8.70684 0.032056 0.151632 -0.093451
13.76906 11.71472 11.36699 -0.047285 0.271711 -0.035955
11.03205 12.80692 7.82412 -0.006615 -0.026004 0.114063
13.56796 14.07890 12.39649 -0.023517 0.029288 0.138305
14.31162 13.85805 9.85689 0.315980 0.286720 -0.200356
11.84283 13.37009 10.41351 -0.039495 -0.022884 -0.152951
10.27692 10.76092 13.46256 0.019276 -0.071990 0.003927
0.73899 0.48454 6.13916 -0.236265 0.176619 -0.192217
3.13780 1.72364 11.71763 0.277716 0.113987 -0.202539
3.13643 6.72407 6.72871 -0.107441 -0.121726 0.156673
3.08068 11.63385 6.69013 0.273458 -0.270542 0.557082
3.00172 11.66965 13.99851 0.112057 -0.318488 0.399139
7.95889 1.80809 11.71189 0.108924 0.011155 -0.473987
6.72078 8.01151 2.99247 -0.063219 0.237867 0.497516
12.95797 1.86261 11.64275 0.147802 0.239038 -0.075691
12.79097 11.69085 14.04139 0.267135 0.985120 0.058255
0.70939 14.19246 6.55638 -0.265279 -0.108002 -0.119796
2.10678 1.74749 12.10069 -0.198878 0.193307 -0.134180
3.08631 7.76430 6.37208 -0.094716 0.199549 0.123353
2.87855 12.60522 6.23015 -0.099971 0.327144 -0.002516
2.70674 12.57081 13.45797 -0.191413 0.302536 -0.026383
6.94740 1.84526 12.14367 -0.187204 0.207990 -0.108512
6.90727 7.03840 2.52861 0.093134 -0.355658 0.039726
11.90612 1.80297 11.97325 -0.135022 0.108978 -0.169988
12.60070 12.67205 13.51351 0.002248 -0.599418 0.534009
1.41037 0.38443 5.26898 -0.220677 0.176674 0.003998
3.07209 1.05732 10.84590 0.091124 0.122517 -0.128191
3.80688 6.77477 7.60240 -0.160970 -0.109950 0.015958
3.76896 11.89217 7.52317 -0.291937 -0.177547 -0.145207
3.70989 12.04782 0.02557 -0.142888 -0.047695 0.064588
7.83171 1.14390 10.83649 0.109311 0.217705 0.008127
6.02160 7.76668 3.81000 0.243542 0.137561 -0.031501
13.00326 1.25523 10.73253 0.069635 -0.078685 -0.160508
13.49057 11.99638 0.12162 -0.346704 -0.142693 -0.163411
-----------------------------------------------------------------------------------
total drift: 0.034290 0.070489 -0.031512
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.3071474746 eV
energy without entropy= -1772.4658248957 energy(sigma->0) = -1772.36003995
d Force = 0.1503022E-01[ 0.276E-04, 0.300E-01] d Energy = 0.1494400E-01 0.862E-04
d Force = 0.2271825E+02[ 0.227E+02, 0.227E+02] d Ewald = 0.2271829E+02-0.360E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3768362E-01 (-0.9720201E+01)
number of electron 1152.0000071 magnetization
augmentation part 79.3189107 magnetization
free energy = -0.177234483858E+04 energy without entropy= -0.177251290806E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1900101E+00 (-0.2325370E+00)
number of electron 1152.0000071 magnetization
augmentation part 79.2987313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9213
0.9213
free energy = -0.177253484866E+04 energy without entropy= -0.177270682654E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2439285E-01 (-0.6706766E-02)
number of electron 1152.0000071 magnetization
augmentation part 79.2908561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
1.0067 1.5380
free energy = -0.177251045581E+04 energy without entropy= -0.177268449173E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.7617132E-02 (-0.7483457E-02)
number of electron 1152.0000071 magnetization
augmentation part 79.2908403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
2.0045 0.9833 0.5017
free energy = -0.177250283867E+04 energy without entropy= -0.177267877761E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2737045E-02 (-0.4491246E-02)
number of electron 1152.0000071 magnetization
augmentation part 79.2916278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
2.0676 0.8478 0.8478 0.4287
free energy = -0.177250010163E+04 energy without entropy= -0.177267806606E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2751408E-03 (-0.5855088E-03)
number of electron 1152.0000071 magnetization
augmentation part 79.2903017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0132
2.1354 0.9502 0.9502 0.5467 0.4837
free energy = -0.177249982649E+04 energy without entropy= -0.177267860985E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2753427E-03 (-0.1648845E-03)
number of electron 1152.0000071 magnetization
augmentation part 79.2900772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
2.3208 1.1582 1.1582 0.6595 0.6595 0.4721
free energy = -0.177249955115E+04 energy without entropy= -0.177267932572E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1989136E-03 (-0.2194429E-04)
number of electron 1152.0000071 magnetization
augmentation part 79.2901694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
2.5003 1.5462 1.1583 0.9510 0.9510 0.5131 0.5131
free energy = -0.177249935223E+04 energy without entropy= -0.177268046156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1788108E-03 (-0.2846198E-04)
number of electron 1152.0000071 magnetization
augmentation part 79.2901520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
2.5859 1.7423 1.0850 0.9806 0.9806 0.5322 0.5322 0.4749
free energy = -0.177249917342E+04 energy without entropy= -0.177268201811E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2899927E-04 (-0.3749526E-04)
number of electron 1152.0000071 magnetization
augmentation part 79.2902352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0568
2.6553 1.8199 1.0188 1.0188 0.9969 0.5768 0.5768 0.4632 0.3851
free energy = -0.177249914442E+04 energy without entropy= -0.177268282537E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.3824843E-04 (-0.2875032E-05)
number of electron 1152.0000071 magnetization
augmentation part 79.2903048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.7702 2.0422 1.2833 1.2833 0.9726 0.8844 0.8844 0.5132 0.5132 0.4523
free energy = -0.177249910617E+04 energy without entropy= -0.177268335941E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.4551416E-04 (-0.5363329E-05)
number of electron 1152.0000071 magnetization
augmentation part 79.2904086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
3.9376 2.4791 1.5659 1.2086 1.0457 1.0457 0.7962 0.7962 0.5114 0.5114
0.4678
free energy = -0.177249906066E+04 energy without entropy= -0.177268446341E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 13) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1795581E-04 (-0.6535142E-05)
number of electron 1152.0000071 magnetization
augmentation part 79.2904976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
4.3536 2.4732 1.5897 1.1555 1.0542 1.0542 0.9107 0.9107 0.6887 0.5352
0.4966 0.4611
free energy = -0.177249904270E+04 energy without entropy= -0.177268556417E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 14) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.4275149E-05 (-0.8131131E-05)
number of electron 1152.0000071 magnetization
augmentation part 79.2904976 magnetization
free energy = -0.177249904698E+04 energy without entropy= -0.177268581443E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7447 2 -87.8343 3 -87.6875 4 -87.6197 5 -87.3408
6 -87.4939 7 -87.5490 8 -87.2685 9 -87.7396 10 -87.2559
11 -87.6641 12 -87.7175 13 -87.0312 14 -87.6358 15 -87.5353
16 -87.7547 17 -87.3585 18 -87.3963 19 -87.7572 20 -87.8488
21 -87.2381 22 -87.2761 23 -87.7203 24 -87.7854 25 -87.6820
26 -87.6927 27 -87.7856 28 -87.6496 29 -87.6683 30 -87.3241
31 -87.6841 32 -87.1905 33 -87.6394 34 -87.4994 35 -87.2533
36 -87.1818 37 -87.7090 38 -87.6214 39 -87.8343 40 -87.7125
41 -87.7610 42 -87.6369 43 -87.7752 44 -87.7026 45 -87.7725
46 -87.6449 47 -87.8365 48 -87.7508 49 -87.6576 50 -87.1823
51 -87.5830 52 -87.5475 53 -87.6972 54 -87.4620 55 -87.5740
56 -87.2276 57 -87.6280 58 -87.4855 59 -87.5175 60 -87.5736
61 -87.5564 62 -87.5693 63 -87.6842 64 -87.6445 65 -87.1817
66 -87.5806 67 -87.5782 68 -87.5677 69 -87.6212 70 -87.2987
71 -87.7501 72 -87.7427 73 -73.5612 74 -73.5866 75 -73.5567
76 -73.5190 77 -73.6025 78 -73.4776 79 -73.5011 80 -73.5289
81 -73.5036 82 -73.5198 83 -73.5659 84 -73.3720 85 -73.5530
86 -73.7496 87 -73.5897 88 -73.5193 89 -73.5984 90 -73.7021
91 -73.5418 92 -73.5451 93 -73.2930 94 -73.3501 95 -73.5586
96 -73.2966 97 -73.5668 98 -73.7046 99 -73.5746 100 -73.6411
101 -73.5161 102 -73.5689 103 -73.5572 104 -73.5755 105 -73.8116
106 -73.5621 107 -73.7663 108 -73.5521 109 -73.4938 110 -73.4645
111 -73.5426 112 -73.7485 113 -73.6702 114 -73.7530 115 -73.5870
116 -73.5376 117 -73.5413 118 -73.6401 119 -73.5145 120 -73.5347
121 -73.5550 122 -73.4554 123 -73.6164 124 -73.6404 125 -73.5736
126 -73.4563 127 -73.4851 128 -73.3573 129 -73.4884 130 -73.7471
131 -73.6874 132 -73.3931 133 -73.4953 134 -73.5076 135 -73.4553
136 -73.6172 137 -73.4572 138 -73.5967 139 -73.5381 140 -73.6512
141 -73.5276 142 -73.5879 143 -73.6262 144 -73.5373 145 -73.4727
146 -73.5725 147 -73.5759 148 -73.7533 149 -73.5537 150 -73.5040
151 -73.6911 152 -73.5519 153 -73.6162 154 -73.6543 155 -73.5755
156 -73.7579 157 -73.5151 158 -73.6145 159 -73.8036 160 -73.5630
161 -73.5272 162 -73.5800 163 -73.4132 164 -73.4925 165 -73.3468
166 -73.4916 167 -73.3515 168 -73.3882 169 -73.5335 170 -73.6198
171 -73.5009 172 -73.4473 173 -73.4946 174 -73.3440 175 -73.5291
176 -73.6634 177 -73.4641 178 -73.3826 179 -73.4142 180 -73.4466
181 -73.5559 182 -73.3640 183 -73.5147 184 -73.4072 185 -73.5090
186 -73.5543 187 -73.5587 188 -73.5297 189 -73.5388 190 -73.5829
191 -73.5215 192 -73.4839 193 -73.4892 194 -73.5585 195 -73.4629
196 -73.3502 197 -73.5294 198 -73.5885 199 -73.4753 200 -73.5655
201 -73.5477 202 -73.6020 203 -73.5236 204 -73.6080 205 -73.5982
206 -73.7522 207 -73.5071 208 -50.8657 209 -50.9446 210 -50.8729
211 -50.8857 212 -50.9016 213 -50.8817 214 -50.7768 215 -51.0112
216 -50.7214 217 -35.0854 218 -35.1954 219 -35.1140 220 -35.3455
221 -35.2888 222 -35.1984 223 -35.1124 224 -35.2140 225 -35.2183
226 -35.0833 227 -35.1504 228 -35.1096 229 -35.1766 230 -35.0902
231 -35.1200 232 -35.0793 233 -35.1745 234 -34.8306
E-fermi : 0.2839 XC(G=0): -8.4337 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2205 2.00000
2 -19.0723 2.00000
3 -19.0507 2.00000
4 -19.0139 2.00000
5 -18.9984 2.00000
6 -18.9686 2.00000
7 -18.9543 2.00000
8 -18.8979 2.00000
9 -18.8889 2.00000
10 -18.8597 2.00000
11 -18.8480 2.00000
12 -18.8335 2.00000
13 -18.8159 2.00000
14 -18.8004 2.00000
15 -18.7845 2.00000
16 -18.7616 2.00000
17 -18.7221 2.00000
18 -18.7071 2.00000
19 -18.7054 2.00000
20 -18.6853 2.00000
21 -18.6509 2.00000
22 -18.6324 2.00000
23 -18.6175 2.00000
24 -18.6108 2.00000
25 -18.5832 2.00000
26 -18.5695 2.00000
27 -18.5327 2.00000
28 -18.4967 2.00000
29 -18.4521 2.00000
30 -18.4293 2.00000
31 -18.4052 2.00000
32 -18.3669 2.00000
33 -18.3541 2.00000
34 -18.3238 2.00000
35 -18.3153 2.00000
36 -18.2573 2.00000
37 -18.2519 2.00000
38 -18.2215 2.00000
39 -18.2047 2.00000
40 -18.1382 2.00000
41 -18.1214 2.00000
42 -18.1100 2.00000
43 -18.0507 2.00000
44 -18.0304 2.00000
45 -18.0092 2.00000
46 -17.9754 2.00000
47 -17.9420 2.00000
48 -17.9176 2.00000
49 -17.9045 2.00000
50 -17.8945 2.00000
51 -17.8450 2.00000
52 -17.8368 2.00000
53 -17.7996 2.00000
54 -17.7875 2.00000
55 -17.7823 2.00000
56 -17.7644 2.00000
57 -17.7575 2.00000
58 -17.7393 2.00000
59 -17.7362 2.00000
60 -17.6995 2.00000
61 -17.6886 2.00000
62 -17.6695 2.00000
63 -17.6442 2.00000
64 -17.6292 2.00000
65 -17.6133 2.00000
66 -17.5957 2.00000
67 -17.5612 2.00000
68 -17.4989 2.00000
69 -17.4669 2.00000
70 -17.4603 2.00000
71 -17.4145 2.00000
72 -17.4111 2.00000
73 -17.3910 2.00000
74 -17.3833 2.00000
75 -17.3731 2.00000
76 -17.3587 2.00000
77 -17.3541 2.00000
78 -17.3451 2.00000
79 -17.3232 2.00000
80 -17.3139 2.00000
81 -17.3094 2.00000
82 -17.3036 2.00000
83 -17.2995 2.00000
84 -17.2944 2.00000
85 -17.2924 2.00000
86 -17.2866 2.00000
87 -17.2746 2.00000
88 -17.2733 2.00000
89 -17.2695 2.00000
90 -17.2643 2.00000
91 -17.2599 2.00000
92 -17.2570 2.00000
93 -17.2523 2.00000
94 -17.2487 2.00000
95 -17.2418 2.00000
96 -17.2374 2.00000
97 -17.2337 2.00000
98 -17.2244 2.00000
99 -17.2170 2.00000
100 -17.2062 2.00000
101 -17.2047 2.00000
102 -17.1972 2.00000
103 -17.1949 2.00000
104 -17.1932 2.00000
105 -17.1871 2.00000
106 -17.1818 2.00000
107 -17.1799 2.00000
108 -17.1748 2.00000
109 -17.1710 2.00000
110 -17.1645 2.00000
111 -17.1635 2.00000
112 -17.1597 2.00000
113 -17.1553 2.00000
114 -17.1525 2.00000
115 -17.1514 2.00000
116 -17.1452 2.00000
117 -17.1400 2.00000
118 -17.1392 2.00000
119 -17.1265 2.00000
120 -17.1252 2.00000
121 -17.1180 2.00000
122 -17.1161 2.00000
123 -17.1117 2.00000
124 -17.1076 2.00000
125 -17.0991 2.00000
126 -17.0828 2.00000
127 -17.0699 2.00000
128 -17.0628 2.00000
129 -17.0514 2.00000
130 -17.0342 2.00000
131 -17.0328 2.00000
132 -17.0232 2.00000
133 -16.9951 2.00000
134 -16.9805 2.00000
135 -16.9599 2.00000
136 -10.5524 2.00000
137 -10.5468 2.00000
138 -10.5150 2.00000
139 -10.4677 2.00000
140 -10.4416 2.00000
141 -10.4162 2.00000
142 -10.3839 2.00000
143 -10.3505 2.00000
144 -10.3284 2.00000
145 -9.1942 2.00000
146 -8.7540 2.00000
147 -8.7162 2.00000
148 -8.6844 2.00000
149 -8.6519 2.00000
150 -8.5512 2.00000
151 -8.5209 2.00000
152 -8.4025 2.00000
153 -8.3724 2.00000
154 -8.3318 2.00000
155 -8.3147 2.00000
156 -8.2968 2.00000
157 -8.2791 2.00000
158 -8.2136 2.00000
159 -8.1821 2.00000
160 -8.1684 2.00000
161 -8.1201 2.00000
162 -8.1028 2.00000
163 -8.0588 2.00000
164 -7.9368 2.00000
165 -7.9094 2.00000
166 -7.8762 2.00000
167 -7.8504 2.00000
168 -7.8432 2.00000
169 -7.8216 2.00000
170 -7.7447 2.00000
171 -7.7189 2.00000
172 -7.6743 2.00000
173 -7.6178 2.00000
174 -7.5594 2.00000
175 -7.4901 2.00000
176 -7.2554 2.00000
177 -7.2204 2.00000
178 -7.2035 2.00000
179 -7.2003 2.00000
180 -7.1494 2.00000
181 -7.1151 2.00000
182 -7.1006 2.00000
183 -7.0498 2.00000
184 -6.9907 2.00000
185 -6.9353 2.00000
186 -6.6505 2.00000
187 -6.6285 2.00000
188 -6.6028 2.00000
189 -6.5620 2.00000
190 -6.5041 2.00000
191 -6.4750 2.00000
192 -6.4590 2.00000
193 -6.4499 2.00000
194 -6.4252 2.00000
195 -6.3995 2.00000
196 -6.3690 2.00000
197 -6.2877 2.00000
198 -6.2562 2.00000
199 -6.2461 2.00000
200 -6.2119 2.00000
201 -6.1720 2.00000
202 -6.1064 2.00000
203 -6.0853 2.00000
204 -6.0580 2.00000
205 -6.0273 2.00000
206 -6.0167 2.00000
207 -5.9736 2.00000
208 -5.9284 2.00000
209 -5.9125 2.00000
210 -5.8823 2.00000
211 -5.7973 2.00000
212 -5.7832 2.00000
213 -5.7055 2.00000
214 -5.6890 2.00000
215 -5.6613 2.00000
216 -5.6276 2.00000
217 -5.4776 2.00000
218 -5.4604 2.00000
219 -5.4334 2.00000
220 -5.3887 2.00000
221 -5.3789 2.00000
222 -5.3693 2.00000
223 -5.3615 2.00000
224 -5.3441 2.00000
225 -5.3331 2.00000
226 -5.3107 2.00000
227 -5.2975 2.00000
228 -5.2837 2.00000
229 -5.2804 2.00000
230 -5.2650 2.00000
231 -5.2567 2.00000
232 -5.2480 2.00000
233 -5.2298 2.00000
234 -5.2160 2.00000
235 -5.2104 2.00000
236 -5.1998 2.00000
237 -5.1874 2.00000
238 -5.1842 2.00000
239 -5.1590 2.00000
240 -5.1546 2.00000
241 -5.1477 2.00000
242 -5.1390 2.00000
243 -5.1296 2.00000
244 -5.1228 2.00000
245 -5.1166 2.00000
246 -5.1128 2.00000
247 -5.1028 2.00000
248 -5.1000 2.00000
249 -5.0865 2.00000
250 -5.0796 2.00000
251 -5.0733 2.00000
252 -5.0624 2.00000
253 -5.0582 2.00000
254 -5.0462 2.00000
255 -5.0355 2.00000
256 -5.0344 2.00000
257 -5.0260 2.00000
258 -5.0216 2.00000
259 -5.0041 2.00000
260 -4.9945 2.00000
261 -4.9754 2.00000
262 -4.9713 2.00000
263 -4.9661 2.00000
264 -4.9526 2.00000
265 -4.9467 2.00000
266 -4.9365 2.00000
267 -4.9260 2.00000
268 -4.9143 2.00000
269 -4.8963 2.00000
270 -4.8888 2.00000
271 -4.8780 2.00000
272 -4.8666 2.00000
273 -4.8467 2.00000
274 -4.8229 2.00000
275 -4.8212 2.00000
276 -4.8069 2.00000
277 -4.7898 2.00000
278 -4.7705 2.00000
279 -4.7303 2.00000
280 -3.7479 2.00000
281 -3.6962 2.00000
282 -3.6678 2.00000
283 -3.6508 2.00000
284 -3.6420 2.00000
285 -3.5863 2.00000
286 -3.5420 2.00000
287 -3.5342 2.00000
288 -3.5145 2.00000
289 -3.4766 2.00000
290 -3.4353 2.00000
291 -3.4178 2.00000
292 -3.4040 2.00000
293 -3.3620 2.00000
294 -3.3480 2.00000
295 -3.3282 2.00000
296 -3.3034 2.00000
297 -3.2275 2.00000
298 -3.0636 2.00000
299 -3.0481 2.00000
300 -3.0221 2.00000
301 -3.0149 2.00000
302 -3.0064 2.00000
303 -2.9796 2.00000
304 -2.9619 2.00000
305 -2.9458 2.00000
306 -2.9361 2.00000
307 -2.9137 2.00000
308 -2.9101 2.00000
309 -2.9066 2.00000
310 -2.8932 2.00000
311 -2.8823 2.00000
312 -2.8750 2.00000
313 -2.8704 2.00000
314 -2.8643 2.00000
315 -2.8471 2.00000
316 -2.8321 2.00000
317 -2.8300 2.00000
318 -2.8053 2.00000
319 -2.7980 2.00000
320 -2.7764 2.00000
321 -2.7637 2.00000
322 -2.7428 2.00000
323 -2.7393 2.00000
324 -2.7279 2.00000
325 -2.7162 2.00000
326 -2.6984 2.00000
327 -2.6918 2.00000
328 -2.6584 2.00000
329 -2.6549 2.00000
330 -2.6438 2.00000
331 -2.6288 2.00000
332 -2.6127 2.00000
333 -2.5936 2.00000
334 -2.5848 2.00000
335 -2.5754 2.00000
336 -2.5601 2.00000
337 -2.5447 2.00000
338 -2.5408 2.00000
339 -2.5106 2.00000
340 -2.5092 2.00000
341 -2.5042 2.00000
342 -2.4986 2.00000
343 -2.4832 2.00000
344 -2.4753 2.00000
345 -2.4693 2.00000
346 -2.4538 2.00000
347 -2.4422 2.00000
348 -2.4393 2.00000
349 -2.4314 2.00000
350 -2.4232 2.00000
351 -2.4009 2.00000
352 -2.3973 2.00000
353 -2.3922 2.00000
354 -2.3687 2.00000
355 -2.3685 2.00000
356 -2.3560 2.00000
357 -2.3480 2.00000
358 -2.3397 2.00000
359 -2.3181 2.00000
360 -2.3061 2.00000
361 -2.2951 2.00000
362 -2.2766 2.00000
363 -2.2663 2.00000
364 -2.2537 2.00000
365 -2.2437 2.00000
366 -2.2341 2.00000
367 -2.2085 2.00000
368 -2.1978 2.00000
369 -2.1792 2.00000
370 -2.1647 2.00000
371 -2.1526 2.00000
372 -2.1409 2.00000
373 -2.1208 2.00000
374 -2.1155 2.00000
375 -2.1095 2.00000
376 -2.0965 2.00000
377 -2.0865 2.00000
378 -2.0760 2.00000
379 -2.0607 2.00000
380 -2.0510 2.00000
381 -2.0420 2.00000
382 -2.0382 2.00000
383 -2.0279 2.00000
384 -2.0222 2.00000
385 -2.0093 2.00000
386 -1.9971 2.00000
387 -1.9937 2.00000
388 -1.9854 2.00000
389 -1.9670 2.00000
390 -1.9626 2.00000
391 -1.9552 2.00000
392 -1.9496 2.00000
393 -1.9369 2.00000
394 -1.9301 2.00000
395 -1.9051 2.00000
396 -1.8997 2.00000
397 -1.8898 2.00000
398 -1.8807 2.00000
399 -1.8707 2.00000
400 -1.8703 2.00000
401 -1.8645 2.00000
402 -1.8497 2.00000
403 -1.8472 2.00000
404 -1.8323 2.00000
405 -1.8189 2.00000
406 -1.8083 2.00000
407 -1.8012 2.00000
408 -1.7981 2.00000
409 -1.7837 2.00000
410 -1.7730 2.00000
411 -1.7667 2.00000
412 -1.7598 2.00000
413 -1.7472 2.00000
414 -1.7379 2.00000
415 -1.7309 2.00000
416 -1.7176 2.00000
417 -1.7063 2.00000
418 -1.6992 2.00000
419 -1.6946 2.00000
420 -1.6859 2.00000
421 -1.6742 2.00000
422 -1.6599 2.00000
423 -1.6531 2.00000
424 -1.6498 2.00000
425 -1.6392 2.00000
426 -1.6340 2.00000
427 -1.6142 2.00000
428 -1.6066 2.00000
429 -1.5984 2.00000
430 -1.5776 2.00000
431 -1.5707 2.00000
432 -1.5663 2.00000
433 -1.5595 2.00000
434 -1.5560 2.00000
435 -1.5472 2.00000
436 -1.5290 2.00000
437 -1.5233 2.00000
438 -1.5096 2.00000
439 -1.4936 2.00000
440 -1.4772 2.00000
441 -1.4667 2.00000
442 -1.4619 2.00000
443 -1.4404 2.00000
444 -1.4331 2.00000
445 -1.4141 2.00000
446 -1.4009 2.00000
447 -1.3909 2.00000
448 -1.3845 2.00000
449 -1.3749 2.00000
450 -1.3691 2.00000
451 -1.3600 2.00000
452 -1.3498 2.00000
453 -1.3324 2.00000
454 -1.3259 2.00000
455 -1.3245 2.00000
456 -1.3042 2.00000
457 -1.3024 2.00000
458 -1.3017 2.00000
459 -1.2824 2.00000
460 -1.2710 2.00000
461 -1.2651 2.00000
462 -1.2460 2.00000
463 -1.2332 2.00000
464 -1.2172 2.00000
465 -1.2078 2.00000
466 -1.2060 2.00000
467 -1.1919 2.00000
468 -1.1806 2.00000
469 -1.1721 2.00000
470 -1.1658 2.00000
471 -1.1353 2.00000
472 -1.1237 2.00000
473 -1.1104 2.00000
474 -1.1013 2.00000
475 -1.0855 2.00000
476 -1.0755 2.00000
477 -1.0696 2.00000
478 -1.0533 2.00000
479 -1.0351 2.00000
480 -1.0107 2.00000
481 -1.0075 2.00000
482 -0.9960 2.00000
483 -0.9906 2.00000
484 -0.9651 2.00000
485 -0.9613 2.00000
486 -0.9426 2.00000
487 -0.9325 2.00000
488 -0.9239 2.00000
489 -0.9079 2.00000
490 -0.8978 2.00000
491 -0.8931 2.00000
492 -0.8812 2.00000
493 -0.8709 2.00000
494 -0.8555 2.00000
495 -0.8473 2.00000
496 -0.8414 2.00000
497 -0.8356 2.00000
498 -0.8211 2.00000
499 -0.8127 2.00000
500 -0.8075 2.00000
501 -0.7939 2.00000
502 -0.7832 2.00000
503 -0.7769 2.00000
504 -0.7654 2.00000
505 -0.7483 2.00000
506 -0.7419 2.00000
507 -0.7312 2.00000
508 -0.7192 2.00000
509 -0.7154 2.00000
510 -0.7115 2.00000
511 -0.7071 2.00000
512 -0.6952 2.00000
513 -0.6866 2.00000
514 -0.6780 2.00000
515 -0.6608 2.00000
516 -0.6525 2.00000
517 -0.6462 2.00000
518 -0.6372 2.00000
519 -0.6186 2.00000
520 -0.6098 2.00000
521 -0.6047 2.00000
522 -0.5898 2.00000
523 -0.5852 2.00000
524 -0.5798 2.00000
525 -0.5660 2.00000
526 -0.5607 2.00000
527 -0.5463 2.00000
528 -0.5353 2.00000
529 -0.5183 2.00000
530 -0.5092 2.00000
531 -0.5043 2.00000
532 -0.4801 2.00000
533 -0.4651 2.00000
534 -0.4472 2.00000
535 -0.4438 2.00000
536 -0.4276 2.00001
537 -0.4258 2.00001
538 -0.4131 2.00001
539 -0.4107 2.00001
540 -0.3827 2.00003
541 -0.3679 2.00004
542 -0.3639 2.00005
543 -0.3489 2.00007
544 -0.3439 2.00008
545 -0.3308 2.00012
546 -0.3206 2.00016
547 -0.3136 2.00020
548 -0.3109 2.00022
549 -0.2959 2.00032
550 -0.2747 2.00057
551 -0.2675 2.00068
552 -0.2586 2.00085
553 -0.2410 2.00130
554 -0.2319 2.00161
555 -0.2221 2.00202
556 -0.2067 2.00285
557 -0.1959 2.00359
558 -0.1817 2.00482
559 -0.1656 2.00663
560 -0.1410 2.01047
561 -0.1250 2.01381
562 -0.1096 2.01772
563 -0.1044 2.01923
564 -0.0954 2.02200
565 -0.0686 2.03181
566 -0.0585 2.03604
567 -0.0272 2.05022
568 0.0319 2.07055
569 0.0496 2.06999
570 0.0711 2.06114
571 0.0904 2.04290
572 0.1089 2.01364
573 0.1125 2.00661
574 0.1404 1.93192
575 0.1502 1.89699
576 0.1946 1.67870
577 5.6797 0.00000
578 6.6703 0.00000
579 6.7064 0.00000
580 6.7193 0.00000
581 6.7496 0.00000
582 6.8220 0.00000
583 6.8553 0.00000
584 7.2953 0.00000
585 7.3645 0.00000
586 7.4071 0.00000
587 7.4374 0.00000
588 7.4497 0.00000
589 7.4747 0.00000
590 7.4873 0.00000
591 7.5097 0.00000
592 7.5143 0.00000
593 7.5623 0.00000
594 7.5996 0.00000
595 7.6336 0.00000
596 7.8990 0.00000
597 7.9431 0.00000
598 7.9661 0.00000
599 8.0067 0.00000
600 8.0247 0.00000
601 8.0488 0.00000
602 8.0576 0.00000
603 8.1144 0.00000
604 8.1489 0.00000
605 8.1812 0.00000
606 8.2047 0.00000
607 8.2320 0.00000
608 8.2648 0.00000
609 8.3034 0.00000
610 8.3156 0.00000
611 8.3489 0.00000
612 8.3600 0.00000
613 8.3754 0.00000
614 8.4000 0.00000
615 8.4231 0.00000
616 8.4551 0.00000
617 8.4883 0.00000
618 8.5051 0.00000
619 8.5470 0.00000
620 8.5674 0.00000
621 8.5759 0.00000
622 8.6013 0.00000
623 8.6184 0.00000
624 8.6402 0.00000
625 8.6483 0.00000
626 8.6866 0.00000
627 8.6992 0.00000
628 8.7356 0.00000
629 8.7480 0.00000
630 8.7529 0.00000
631 8.7764 0.00000
632 8.7926 0.00000
633 8.8069 0.00000
634 8.8348 0.00000
635 8.8830 0.00000
636 8.9170 0.00000
637 8.9257 0.00000
638 8.9381 0.00000
639 8.9717 0.00000
640 8.9886 0.00000
641 9.0081 0.00000
642 9.0221 0.00000
643 9.0329 0.00000
644 9.0512 0.00000
645 9.0695 0.00000
646 9.0782 0.00000
647 9.1029 0.00000
648 9.1190 0.00000
649 9.1250 0.00000
650 9.1376 0.00000
651 9.1771 0.00000
652 9.2029 0.00000
653 9.2087 0.00000
654 9.2229 0.00000
655 9.2336 0.00000
656 9.2469 0.00000
657 9.2608 0.00000
658 9.2790 0.00000
659 9.2985 0.00000
660 9.3119 0.00000
661 9.3247 0.00000
662 9.3382 0.00000
663 9.3535 0.00000
664 9.3609 0.00000
665 9.3719 0.00000
666 9.3915 0.00000
667 9.4194 0.00000
668 9.4299 0.00000
669 9.4413 0.00000
670 9.4483 0.00000
671 9.4654 0.00000
672 9.4922 0.00000
673 9.4975 0.00000
674 9.5099 0.00000
675 9.5316 0.00000
676 9.5426 0.00000
677 9.5540 0.00000
678 9.5826 0.00000
679 9.5891 0.00000
680 9.5998 0.00000
681 9.6196 0.00000
682 9.6295 0.00000
683 9.6406 0.00000
684 9.6456 0.00000
685 9.6701 0.00000
686 9.6792 0.00000
687 9.6906 0.00000
688 9.6999 0.00000
689 9.7159 0.00000
690 9.7274 0.00000
691 9.7409 0.00000
692 9.7494 0.00000
693 9.7544 0.00000
694 9.7767 0.00000
695 9.8022 0.00000
696 9.8057 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.904 26.378 0.001 -0.003 -0.001 0.002 -0.006 -0.001
26.378 36.812 0.002 -0.005 -0.001 0.003 -0.009 -0.001
0.001 0.002 4.236 -0.000 0.000 7.898 -0.001 0.001
-0.003 -0.005 -0.000 4.237 0.000 -0.001 7.899 0.000
-0.001 -0.001 0.000 0.000 4.236 0.001 0.000 7.898
0.002 0.003 7.898 -0.001 0.001 14.737 -0.001 0.001
-0.006 -0.009 -0.001 7.899 0.000 -0.001 14.738 0.000
-0.001 -0.001 0.001 0.000 7.898 0.001 0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.219 -6.997 0.048 0.221 0.087 -0.016 -0.090 -0.035
-6.997 3.834 -0.042 -0.122 -0.059 0.011 0.049 0.022
0.048 -0.042 6.004 0.019 -0.322 -1.975 -0.005 0.125
0.221 -0.122 0.019 6.505 -0.034 -0.005 -2.175 0.008
0.087 -0.059 -0.322 -0.034 5.711 0.124 0.008 -1.863
-0.016 0.011 -1.975 -0.005 0.124 0.669 0.002 -0.047
-0.090 0.049 -0.005 -2.175 0.008 0.002 0.747 -0.003
-0.035 0.022 0.125 0.008 -1.863 -0.047 -0.003 0.627
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13819.53711-13468.62740-11136.19099 175.73843 350.49529 170.68678
Hartree 9397.76037 9513.92475 10061.59537 83.64816 168.63183 67.44273
E(xc) -5308.70388 -5308.11590 -5305.06596 0.24090 0.31097 0.13838
Local -12401.72225-12825.99012-15502.30422 -252.82739 -494.02690 -221.63924
n-local -1145.61295 -1146.80465 -1062.45394 2.39011 3.23751 2.06837
augment 587.51259 586.18914 567.00357 -0.54813 -1.69299 -1.10885
Kinetic 21250.09234 21206.27636 20846.48933 -10.38227 -39.01148 -23.48560
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5648888 -14.5018240 -102.2808473 -1.7401967 -12.0557592 -5.8974284
in kB -5.8010844 -7.2742857 -51.3052773 -0.8729031 -6.0473108 -2.9582195
external PRESSURE = -21.4602158 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.195E+01 -.228E+02 0.147E+02 -.185E+01 0.223E+02 -.134E+02 0.855E-01 0.576E+00 -.130E+01 0.411E-03 -.226E-02 -.112E-02
0.119E+02 -.407E+01 -.434E+01 -.116E+02 0.605E+01 0.490E+01 -.294E+00 -.194E+01 -.677E+00 -.130E-02 0.493E-04 0.162E-02
0.131E+02 -.569E+01 0.718E+01 -.121E+02 0.528E+01 -.637E+01 -.103E+01 0.217E+00 -.704E+00 0.805E-03 -.150E-02 0.199E-02
0.652E+01 -.104E+01 -.531E+01 -.771E+01 0.118E+01 0.576E+01 0.122E+01 -.107E+00 -.385E+00 -.499E-03 -.257E-03 0.245E-02
0.408E+02 -.183E+02 0.418E+02 -.429E+02 0.155E+02 -.443E+02 0.219E+01 0.289E+01 0.230E+01 -.492E-03 0.651E-03 0.760E-03
0.541E+01 -.492E+02 0.389E+02 -.791E+01 0.524E+02 -.423E+02 0.226E+01 -.307E+01 0.331E+01 0.136E-03 -.841E-03 -.125E-02
0.126E+02 0.132E+02 0.154E+02 -.112E+02 -.120E+02 -.137E+02 -.123E+01 -.114E+01 -.214E+01 0.122E-03 -.876E-03 -.149E-02
-.136E+02 0.536E+02 -.227E+02 0.112E+02 -.570E+02 0.243E+02 0.242E+01 0.347E+01 -.158E+01 -.722E-04 -.138E-02 -.238E-02
-.569E+01 0.878E+01 -.402E+01 0.427E+01 -.853E+01 0.318E+01 0.128E+01 -.439E+00 0.867E+00 0.157E-02 0.504E-03 0.202E-03
0.572E+02 0.270E+01 -.453E+02 -.584E+02 -.146E+01 0.483E+02 0.123E+01 -.117E+01 -.309E+01 -.141E-02 0.432E-03 0.166E-02
0.183E+02 -.987E-01 0.697E+01 -.170E+02 0.312E+00 -.615E+01 -.136E+01 -.245E+00 -.704E+00 0.620E-03 0.183E-02 0.268E-02
0.794E+01 -.339E+01 -.820E+01 -.885E+01 0.249E+01 0.722E+01 0.829E+00 0.939E+00 0.987E+00 0.557E-03 0.530E-03 0.168E-02
-.654E+02 0.149E+02 0.244E+02 0.677E+02 -.137E+02 -.258E+02 -.239E+01 -.141E+01 0.128E+01 -.825E-04 -.112E-02 -.531E-03
0.138E+02 0.148E+02 -.394E+01 -.128E+02 -.152E+02 0.337E+01 -.814E+00 0.466E+00 0.585E+00 0.133E-02 -.101E-02 -.185E-02
-.224E+01 -.450E+00 0.108E+01 0.237E+01 0.884E-02 -.184E+01 -.828E-01 0.638E+00 0.674E+00 0.243E-03 -.186E-03 -.214E-02
0.130E+02 -.415E+01 -.247E+01 -.129E+02 0.299E+01 0.241E+01 -.172E+00 0.119E+01 0.387E+00 0.191E-03 0.477E-03 -.146E-02
-.398E+02 0.140E+02 0.189E+02 0.444E+02 -.129E+02 -.204E+02 -.448E+01 -.130E+01 0.156E+01 0.715E-03 0.189E-02 0.462E-03
0.376E+02 0.854E+01 -.395E+02 -.404E+02 -.531E+01 0.425E+02 0.277E+01 -.334E+01 -.294E+01 -.105E-02 -.264E-03 0.347E-03
-.238E+01 0.979E+01 -.955E+01 0.138E+01 -.851E+01 0.871E+01 0.725E+00 -.118E+01 0.819E+00 -.734E-04 -.182E-03 0.183E-03
0.263E+02 -.323E+01 -.154E+02 -.243E+02 0.188E+01 0.131E+02 -.209E+01 0.154E+01 0.207E+01 -.550E-03 -.204E-03 0.425E-03
-.466E+02 0.138E+02 0.274E+02 0.511E+02 -.125E+02 -.283E+02 -.438E+01 -.132E+01 0.860E+00 0.245E-03 0.345E-03 -.208E-03
0.444E+02 0.101E+02 -.420E+02 -.464E+02 -.685E+01 0.440E+02 0.197E+01 -.338E+01 -.204E+01 0.409E-03 0.142E-02 -.300E-04
0.896E-01 -.261E+01 -.144E+00 -.109E+01 0.371E+01 -.416E+00 0.923E+00 -.102E+01 0.654E+00 0.128E-03 0.100E-02 -.216E-04
0.127E+02 -.120E+02 -.410E+01 -.113E+02 0.994E+01 0.306E+01 -.129E+01 0.195E+01 0.784E+00 -.395E-03 0.121E-02 -.403E-03
0.437E+01 -.273E+02 0.185E+02 -.341E+01 0.263E+02 -.169E+02 -.118E+01 0.845E+00 -.162E+01 -.599E-03 -.154E-02 -.183E-02
-.175E+02 -.304E+01 0.117E+01 0.162E+02 0.331E+01 -.451E+00 0.129E+01 -.286E+00 -.573E+00 0.202E-03 -.381E-03 0.179E-02
0.494E+01 -.242E+01 0.139E+02 -.480E+01 0.184E+01 -.133E+02 -.133E+00 0.265E+00 -.549E+00 -.119E-02 -.132E-03 -.440E-05
-.457E+01 0.629E+01 0.951E+01 0.451E+01 -.565E+01 -.863E+01 -.180E-01 -.656E+00 -.964E+00 -.979E-03 0.199E-03 0.192E-02
0.945E+01 -.144E+02 -.336E+01 -.791E+01 0.139E+02 0.383E+01 -.152E+01 0.312E+00 -.585E+00 -.143E-02 0.222E-03 0.177E-02
-.100E+01 -.526E+02 0.495E+02 -.172E+01 0.546E+02 -.522E+02 0.259E+01 -.191E+01 0.272E+01 -.386E-03 -.527E-03 -.194E-02
0.172E+02 0.752E+01 -.354E+01 -.159E+02 -.746E+01 0.415E+01 -.127E+01 -.199E+00 -.676E+00 -.704E-03 -.876E-03 0.338E-03
-.646E+01 0.611E+02 -.247E+02 0.501E+01 -.646E+02 0.259E+02 0.140E+01 0.339E+01 -.113E+01 -.635E-03 -.162E-02 -.143E-02
-.716E+01 0.777E+01 -.848E+01 0.675E+01 -.734E+01 0.688E+01 0.289E+00 -.685E+00 0.158E+01 -.602E-03 0.994E-03 -.291E-03
0.954E+01 0.221E+01 -.343E+01 -.748E+01 -.250E+01 0.222E+01 -.192E+01 0.378E+00 0.135E+01 0.414E-03 0.111E-02 0.148E-02
-.244E+02 0.723E+01 -.355E+02 0.270E+02 -.917E+01 0.391E+02 -.270E+01 0.183E+01 -.348E+01 -.619E-04 0.726E-03 0.139E-02
0.463E+02 -.146E+02 0.258E+02 -.502E+02 0.126E+02 -.274E+02 0.400E+01 0.205E+01 0.164E+01 -.152E-02 0.143E-03 0.508E-03
-.132E+01 0.125E+02 -.732E+01 0.764E+00 -.122E+02 0.618E+01 0.596E+00 -.511E+00 0.123E+01 -.109E-02 -.643E-03 0.167E-03
-.115E+02 0.104E+02 -.445E+01 0.111E+02 -.112E+02 0.466E+01 0.407E+00 0.874E+00 -.112E+00 -.148E-02 -.934E-03 -.240E-02
0.648E+01 0.287E+01 -.622E+00 -.636E+01 -.252E+01 0.437E+00 0.103E+00 -.293E+00 0.224E+00 -.769E-03 -.222E-03 -.697E-03
0.177E+01 0.699E+01 -.396E+01 -.117E+01 -.701E+01 0.374E+01 -.564E+00 -.254E-01 0.408E+00 -.503E-03 0.459E-04 -.461E-03
0.657E+01 -.226E+01 -.365E+01 -.546E+01 0.909E+00 0.354E+01 -.112E+01 0.124E+01 0.180E+00 -.574E-03 0.448E-03 0.515E-04
-.836E+01 0.836E+01 0.111E+02 0.768E+01 -.814E+01 -.104E+02 0.669E+00 -.295E+00 -.622E+00 -.328E-04 -.473E-03 0.858E-05
-.875E+01 0.144E+02 -.286E+00 0.696E+01 -.119E+02 0.583E+00 0.171E+01 -.247E+01 -.298E+00 -.711E-03 -.644E-03 -.761E-03
0.135E+02 -.116E+01 -.168E+02 -.115E+02 0.783E+00 0.151E+02 -.182E+01 0.478E+00 0.202E+01 -.383E-03 -.609E-03 -.481E-03
0.146E+02 -.564E+00 0.863E+00 -.129E+02 0.343E+00 -.106E+01 -.159E+01 0.235E+00 0.213E+00 -.116E-02 0.543E-03 0.144E-03
-.132E+02 0.932E+01 -.730E+00 0.133E+02 -.954E+01 0.111E+01 -.246E+00 0.160E+00 -.481E+00 -.378E-03 0.151E-02 0.106E-03
-.936E+01 0.102E+01 -.457E+00 0.820E+01 0.639E+00 0.327E+00 0.926E+00 -.167E+01 0.434E-01 -.102E-02 0.105E-02 0.477E-03
0.321E+01 -.144E+02 0.204E+01 -.172E+01 0.134E+02 -.169E+01 -.134E+01 0.105E+01 -.393E+00 -.103E-03 0.139E-02 0.374E-03
-.125E+01 -.182E+02 0.134E+02 0.240E+01 0.182E+02 -.125E+02 -.134E+01 0.211E+00 -.777E+00 0.636E-03 -.306E-02 -.217E-02
-.616E+02 -.949E+01 -.210E+02 0.649E+02 0.802E+01 0.225E+02 -.346E+01 0.149E+01 -.150E+01 0.153E-02 0.219E-04 0.171E-02
-.252E+01 -.917E+01 0.564E+01 0.303E+01 0.844E+01 -.579E+01 -.376E+00 0.792E+00 0.357E+00 0.320E-03 -.127E-02 0.100E-02
-.175E+02 0.655E+01 0.735E+00 0.163E+02 -.642E+01 -.189E+00 0.100E+01 0.371E-01 -.647E+00 0.152E-02 -.212E-03 0.376E-02
-.486E+01 -.902E+01 -.183E+01 0.608E+01 0.891E+01 0.223E+01 -.131E+01 0.164E+00 -.562E+00 0.151E-02 0.491E-03 0.161E-02
-.651E+01 -.605E+02 0.438E+02 0.386E+01 0.621E+02 -.465E+02 0.257E+01 -.163E+01 0.285E+01 -.281E-03 -.144E-02 -.276E-02
0.551E+01 0.169E+02 -.348E+01 -.448E+01 -.164E+02 0.442E+01 -.101E+01 -.654E+00 -.104E+01 0.118E-02 -.456E-03 0.313E-03
-.187E+02 0.590E+02 -.208E+02 0.167E+02 -.626E+02 0.222E+02 0.192E+01 0.363E+01 -.137E+01 -.564E-03 -.291E-02 -.320E-02
-.831E+01 0.543E+01 -.440E+01 0.776E+01 -.491E+01 0.400E+01 0.432E+00 -.507E+00 0.559E+00 -.768E-03 0.109E-02 -.470E-03
-.606E+01 0.379E+01 -.230E+01 0.782E+01 -.510E+01 0.170E+01 -.174E+01 0.159E+01 0.385E+00 0.950E-03 0.461E-03 0.191E-02
-.213E+01 -.276E+01 0.883E+01 0.212E+01 0.248E+01 -.847E+01 0.361E+00 0.970E-01 -.340E+00 -.121E-03 0.208E-02 0.200E-02
-.115E+02 0.190E+01 0.892E+01 0.108E+02 -.242E+01 -.840E+01 0.427E+00 0.536E+00 -.558E+00 0.609E-03 0.270E-03 0.299E-02
-.238E+02 0.111E+01 -.106E+02 0.220E+02 -.183E+01 0.916E+01 0.182E+01 0.645E+00 0.140E+01 0.138E-02 -.107E-02 -.777E-04
-.199E+01 0.270E+01 -.585E+01 0.246E+01 -.413E+01 0.574E+01 -.649E+00 0.161E+01 0.492E-01 0.132E-03 -.112E-02 -.328E-02
-.371E+01 -.908E+00 -.483E+01 0.369E+01 0.111E+01 0.476E+01 0.215E+00 -.184E+00 0.693E-01 0.712E-03 -.496E-03 -.105E-02
0.172E+01 0.663E+01 -.972E+01 -.112E+01 -.621E+01 0.962E+01 -.541E+00 -.354E+00 0.273E+00 0.255E-03 0.764E-03 -.226E-02
-.523E+02 0.187E+02 0.182E+02 0.569E+02 -.167E+02 -.198E+02 -.446E+01 -.191E+01 0.144E+01 0.204E-03 0.133E-02 -.276E-03
-.187E+02 0.329E+01 0.592E+01 0.181E+02 -.344E+01 -.558E+01 0.400E+00 -.564E-02 -.260E+00 0.912E-03 -.442E-03 0.147E-03
-.164E+02 -.558E+00 -.283E+01 0.152E+02 0.594E+00 0.224E+01 0.110E+01 -.703E-01 0.702E+00 0.933E-03 -.395E-03 -.346E-03
0.471E+01 0.200E+01 -.294E+01 -.318E+01 -.106E+01 0.318E+01 -.154E+01 -.896E+00 -.275E+00 0.994E-03 -.301E-03 0.201E-03
0.856E+00 -.309E+00 -.139E+01 0.336E+00 0.103E+01 0.150E+01 -.121E+01 -.723E+00 -.134E+00 0.133E-02 0.274E-03 -.188E-04
0.218E+02 0.231E+00 -.355E+02 -.247E+02 0.136E+01 0.392E+02 0.257E+01 -.148E+01 -.370E+01 -.290E-03 0.278E-02 -.110E-02
-.962E+01 -.116E+02 -.605E+01 0.870E+01 0.118E+02 0.529E+01 0.853E+00 -.501E+00 0.603E+00 0.940E-03 0.114E-02 0.100E-02
0.151E+02 -.106E+01 0.346E+01 -.129E+02 0.989E+00 -.371E+01 -.207E+01 0.540E+00 0.160E-01 0.532E-03 0.173E-02 0.374E-03
0.140E+02 -.680E+02 -.719E+02 -.153E+02 0.815E+02 0.891E+02 0.119E+01 -.136E+02 -.172E+02 0.259E-03 -.188E-02 -.661E-03
0.178E+02 0.245E+02 0.505E+02 -.178E+02 -.364E+02 -.655E+02 0.156E-01 0.118E+02 0.150E+02 -.123E-02 -.797E-03 0.316E-02
-.264E+01 -.517E+02 0.824E+02 0.442E+01 0.628E+02 -.973E+02 -.175E+01 -.111E+02 0.148E+02 0.121E-02 -.515E-02 -.140E-02
0.379E+02 0.328E+02 -.106E+03 -.388E+02 -.443E+02 0.124E+03 0.885E+00 0.116E+02 -.174E+02 -.194E-02 0.514E-03 0.395E-02
0.582E+02 -.209E+01 0.787E+02 -.707E+02 0.297E+01 -.943E+02 0.125E+02 -.840E+00 0.156E+02 -.842E-03 -.610E-03 0.196E-02
0.567E+02 0.110E+02 -.795E+02 -.698E+02 -.146E+02 0.956E+02 0.129E+02 0.358E+01 -.162E+02 0.136E-02 -.824E-03 0.494E-02
-.425E+01 -.642E+02 -.610E+02 0.162E+02 0.727E+02 0.764E+02 -.122E+02 -.837E+01 -.154E+02 -.136E-02 0.109E-02 0.206E-02
-.255E+02 -.726E+02 -.464E+02 0.375E+02 0.835E+02 0.616E+02 -.120E+02 -.110E+02 -.152E+02 -.569E-03 0.124E-02 -.643E-04
0.252E+02 -.265E+02 0.783E+02 -.286E+02 0.345E+02 -.905E+02 0.341E+01 -.799E+01 0.122E+02 -.378E-03 0.438E-04 -.301E-03
-.210E+01 0.948E+02 -.747E+02 0.499E+01 -.108E+03 0.912E+02 -.294E+01 0.132E+02 -.165E+02 0.170E-02 -.210E-02 -.314E-02
0.498E+02 0.372E+02 0.453E+02 -.604E+02 -.430E+02 -.585E+02 0.106E+02 0.585E+01 0.133E+02 0.582E-04 -.128E-02 -.199E-02
0.383E+02 -.538E+01 -.750E+02 -.482E+02 0.111E+02 0.916E+02 0.101E+02 -.565E+01 -.165E+02 -.884E-03 -.187E-02 -.424E-02
-.416E+02 -.994E+01 -.419E+02 0.532E+02 0.325E+01 0.585E+02 -.116E+02 0.668E+01 -.168E+02 0.248E-03 -.200E-02 -.820E-03
-.212E+02 -.374E+02 0.921E+02 0.321E+02 0.374E+02 -.107E+03 -.110E+02 0.335E-01 0.146E+02 -.594E-03 -.273E-02 -.291E-02
-.729E+01 -.241E+02 -.485E+02 0.112E+02 0.338E+02 0.607E+02 -.390E+01 -.943E+01 -.123E+02 0.170E-02 -.816E-03 0.356E-02
0.141E+02 0.635E+02 0.551E+02 -.923E+01 -.774E+02 -.720E+02 -.483E+01 0.139E+02 0.169E+02 -.293E-04 0.189E-02 0.232E-02
0.228E+02 -.417E+02 0.667E+02 -.262E+02 0.531E+02 -.821E+02 0.344E+01 -.115E+02 0.154E+02 0.196E-02 0.352E-02 0.291E-02
0.342E+02 0.206E+02 -.834E+02 -.364E+02 -.311E+02 0.979E+02 0.219E+01 0.106E+02 -.145E+02 -.543E-03 -.130E-02 0.368E-04
0.448E+02 -.414E+02 0.767E+02 -.590E+02 0.515E+02 -.938E+02 0.142E+02 -.101E+02 0.171E+02 0.141E-02 0.135E-02 0.245E-02
0.585E+02 0.397E+02 -.892E+02 -.723E+02 -.490E+02 0.107E+03 0.138E+02 0.931E+01 -.172E+02 0.160E-02 0.144E-02 0.440E-02
-.965E+02 0.557E+02 0.684E+02 0.111E+03 -.659E+02 -.844E+02 -.145E+02 0.103E+02 0.161E+02 0.288E-03 -.259E-03 0.181E-02
-.318E+02 -.180E+02 -.256E+02 0.364E+02 0.277E+02 0.374E+02 -.468E+01 -.967E+01 -.119E+02 -.378E-03 -.193E-02 -.238E-02
0.632E+01 0.584E+02 0.718E+02 -.391E+01 -.712E+02 -.888E+02 -.248E+01 0.128E+02 0.170E+02 0.116E-02 -.212E-02 -.218E-02
0.315E+02 -.210E+02 0.766E+02 -.451E+02 0.289E+02 -.927E+02 0.135E+02 -.777E+01 0.161E+02 0.634E-03 -.221E-02 -.248E-02
0.516E+02 0.266E+02 -.889E+02 -.578E+02 -.374E+02 0.105E+03 0.619E+01 0.106E+02 -.157E+02 0.152E-02 0.290E-02 -.209E-03
0.585E+02 -.272E+02 0.711E+02 -.707E+02 0.355E+02 -.854E+02 0.121E+02 -.832E+01 0.142E+02 -.130E-02 0.658E-04 -.171E-02
0.427E+02 0.452E+02 -.616E+02 -.539E+02 -.561E+02 0.747E+02 0.114E+02 0.109E+02 -.130E+02 -.379E-03 0.227E-03 -.407E-02
-.281E+02 -.148E+02 -.646E+02 0.409E+02 0.223E+02 0.784E+02 -.129E+02 -.744E+01 -.137E+02 0.413E-02 0.207E-03 -.208E-02
-.432E+02 0.357E+02 0.661E+02 0.563E+02 -.414E+02 -.826E+02 -.128E+02 0.574E+01 0.166E+02 0.206E-04 -.133E-02 -.468E-02
-.204E+02 -.425E+02 -.465E+02 0.261E+02 0.543E+02 0.618E+02 -.579E+01 -.118E+02 -.155E+02 0.152E-02 0.245E-02 0.253E-02
-.467E+01 0.667E+02 0.528E+02 0.113E+02 -.795E+02 -.711E+02 -.660E+01 0.128E+02 0.183E+02 -.731E-03 -.494E-03 -.196E-03
0.310E+02 -.112E+02 0.615E+02 -.399E+02 0.196E+02 -.757E+02 0.883E+01 -.834E+01 0.144E+02 -.194E-03 0.174E-02 0.329E-03
0.119E+02 0.245E+02 -.642E+02 -.119E+02 -.339E+02 0.768E+02 -.588E-01 0.932E+01 -.125E+02 -.133E-02 0.333E-03 0.173E-02
0.715E+02 -.248E+02 0.764E+02 -.868E+02 0.315E+02 -.960E+02 0.153E+02 -.670E+01 0.197E+02 -.697E-03 -.737E-03 -.703E-03
0.536E+02 0.346E+02 -.775E+02 -.645E+02 -.408E+02 0.929E+02 0.110E+02 0.603E+01 -.153E+02 -.175E-03 -.248E-03 0.808E-03
-.817E+02 0.289E+02 0.697E+02 0.952E+02 -.348E+02 -.839E+02 -.133E+02 0.589E+01 0.142E+02 0.867E-03 -.387E-03 0.757E-03
-.529E+02 -.340E+02 -.353E+02 0.628E+02 0.425E+02 0.494E+02 -.995E+01 -.862E+01 -.141E+02 0.368E-03 0.150E-02 -.219E-02
-.201E+02 0.641E+02 0.784E+02 0.290E+02 -.794E+02 -.987E+02 -.889E+01 0.153E+02 0.203E+02 -.137E-03 0.938E-03 -.364E-03
0.429E+02 -.166E+02 0.547E+02 -.549E+02 0.228E+02 -.663E+02 0.119E+02 -.599E+01 0.119E+02 0.694E-03 0.814E-03 0.604E-03
-.312E+02 -.351E+01 -.520E+02 0.396E+02 -.813E+01 0.657E+02 -.828E+01 0.116E+02 -.136E+02 0.202E-03 0.909E-03 -.339E-03
0.503E+02 -.480E+02 0.618E+02 -.645E+02 0.573E+02 -.775E+02 0.141E+02 -.924E+01 0.157E+02 -.608E-03 0.193E-02 -.119E-02
0.609E+02 0.318E+02 -.752E+02 -.741E+02 -.390E+02 0.917E+02 0.133E+02 0.701E+01 -.166E+02 -.154E-02 0.167E-02 -.153E-02
-.472E+02 0.636E+02 0.449E+02 0.602E+02 -.760E+02 -.561E+02 -.129E+02 0.123E+02 0.113E+02 0.251E-03 0.343E-02 -.158E-02
0.128E+02 -.788E+02 -.771E+02 -.156E+02 0.934E+02 0.965E+02 0.291E+01 -.145E+02 -.194E+02 -.111E-02 -.223E-02 -.127E-02
0.193E+02 0.357E+02 0.628E+02 -.261E+02 -.480E+02 -.766E+02 0.683E+01 0.123E+02 0.137E+02 -.419E-03 -.174E-02 0.304E-02
-.318E+02 -.520E+02 0.830E+02 0.405E+02 0.632E+02 -.967E+02 -.874E+01 -.110E+02 0.138E+02 -.137E-02 -.265E-02 -.307E-02
-.813E+01 0.543E+02 -.711E+02 0.891E+01 -.680E+02 0.880E+02 -.802E+00 0.136E+02 -.169E+02 -.540E-04 0.274E-02 0.373E-02
0.332E+02 -.124E+02 0.755E+02 -.444E+02 0.141E+02 -.905E+02 0.112E+02 -.160E+01 0.150E+02 -.132E-02 -.761E-03 0.175E-02
0.409E+02 -.170E+02 -.552E+02 -.524E+02 0.222E+02 0.709E+02 0.115E+02 -.521E+01 -.158E+02 -.236E-02 0.112E-02 0.181E-02
-.535E+02 -.118E+02 -.864E+02 0.680E+02 0.117E+02 0.104E+03 -.144E+02 0.285E+00 -.176E+02 -.148E-03 0.341E-03 0.248E-02
-.344E+02 -.882E+00 0.656E+02 0.488E+02 -.195E+01 -.817E+02 -.143E+02 0.273E+01 0.162E+02 -.348E-02 -.883E-05 0.207E-02
0.646E+01 -.589E+02 -.729E+02 -.886E+01 0.712E+02 0.878E+02 0.254E+01 -.122E+02 -.150E+02 -.187E-02 0.223E-03 0.249E-02
-.925E+01 -.425E+02 0.456E+02 0.145E+02 0.539E+02 -.575E+02 -.528E+01 -.113E+02 0.119E+02 -.208E-02 0.642E-03 0.255E-02
-.177E+02 0.965E+02 -.710E+02 0.209E+02 -.111E+03 0.867E+02 -.328E+01 0.143E+02 -.158E+02 -.156E-02 -.273E-02 -.462E-02
0.350E+02 0.571E+02 0.363E+02 -.448E+02 -.646E+02 -.496E+02 0.994E+01 0.757E+01 0.132E+02 0.780E-03 -.692E-03 0.467E-03
0.282E+02 -.234E+02 -.712E+02 -.361E+02 0.356E+02 0.863E+02 0.789E+01 -.122E+02 -.152E+02 -.425E-03 -.228E-02 -.117E-02
-.531E+02 -.613E+00 -.352E+02 0.661E+02 -.858E+01 0.517E+02 -.128E+02 0.921E+01 -.165E+02 -.386E-03 -.197E-02 -.278E-02
-.639E+01 -.547E+02 0.905E+02 0.154E+02 0.590E+02 -.103E+03 -.886E+01 -.424E+01 0.128E+02 -.301E-03 -.130E-02 -.266E-02
0.164E+02 -.184E+02 -.361E+02 -.206E+02 0.287E+02 0.463E+02 0.421E+01 -.101E+02 -.102E+02 -.933E-03 0.160E-02 0.429E-03
-.256E+02 0.257E+02 0.851E+02 0.323E+02 -.348E+02 -.102E+03 -.673E+01 0.912E+01 0.169E+02 -.959E-03 0.171E-02 0.300E-02
0.889E+01 -.503E+02 0.531E+02 -.123E+02 0.646E+02 -.704E+02 0.330E+01 -.141E+02 0.174E+02 -.514E-03 0.250E-02 0.108E-02
0.322E+02 0.493E+02 -.392E+02 -.381E+02 -.614E+02 0.544E+02 0.595E+01 0.121E+02 -.152E+02 -.110E-02 -.142E-02 -.166E-03
0.665E+02 -.361E+02 0.650E+02 -.797E+02 0.457E+02 -.777E+02 0.129E+02 -.964E+01 0.128E+02 -.360E-03 0.144E-02 0.114E-02
-.400E+02 -.494E+01 -.855E+02 0.536E+02 0.885E+01 0.103E+03 -.134E+02 -.390E+01 -.170E+02 -.593E-03 -.965E-04 0.462E-03
-.192E+02 0.324E+02 0.657E+02 0.337E+02 -.373E+02 -.846E+02 -.145E+02 0.500E+01 0.188E+02 -.133E-02 0.845E-03 0.148E-02
0.507E+02 -.145E+02 -.446E+02 -.592E+02 0.255E+02 0.547E+02 0.832E+01 -.108E+02 -.102E+02 -.132E-02 -.200E-02 0.803E-04
-.291E+02 0.512E+02 0.612E+02 0.341E+02 -.624E+02 -.767E+02 -.495E+01 0.111E+02 0.154E+02 -.122E-02 -.165E-02 -.224E-02
0.134E+02 -.417E+02 0.662E+02 -.151E+02 0.548E+02 -.820E+02 0.160E+01 -.129E+02 0.161E+02 -.130E-02 -.230E-02 -.202E-02
0.186E+02 0.467E+02 -.776E+02 -.259E+02 -.584E+02 0.941E+02 0.735E+01 0.116E+02 -.166E+02 -.132E-02 0.180E-02 0.768E-04
0.378E+02 -.290E+02 0.569E+02 -.503E+02 0.380E+02 -.702E+02 0.125E+02 -.904E+01 0.133E+02 -.220E-04 -.559E-03 -.866E-03
0.452E+02 0.486E+02 -.548E+02 -.576E+02 -.591E+02 0.675E+02 0.122E+02 0.105E+02 -.129E+02 -.394E-03 -.594E-03 0.206E-03
-.552E+02 -.948E+01 -.832E+02 0.681E+02 0.148E+02 0.992E+02 -.127E+02 -.520E+01 -.160E+02 -.297E-02 0.840E-03 -.174E-02
-.437E+02 0.399E+02 0.726E+02 0.580E+02 -.439E+02 -.913E+02 -.144E+02 0.395E+01 0.187E+02 0.220E-03 -.474E-03 -.219E-02
-.338E+02 -.164E+02 -.992E+02 0.392E+02 0.282E+02 0.118E+03 -.533E+01 -.118E+02 -.189E+02 -.102E-02 -.173E-03 0.875E-03
-.757E+01 0.517E+02 0.709E+02 0.936E+01 -.629E+02 -.870E+02 -.178E+01 0.113E+02 0.160E+02 -.442E-03 -.818E-03 -.607E-03
0.871E+01 -.312E+02 0.661E+02 -.102E+02 0.436E+02 -.811E+02 0.152E+01 -.123E+02 0.150E+02 -.751E-03 0.160E-03 -.445E-03
-.143E+02 0.351E+02 -.667E+02 0.168E+02 -.464E+02 0.805E+02 -.263E+01 0.110E+02 -.139E+02 0.105E-03 0.138E-03 0.127E-02
0.384E+02 -.284E+02 0.625E+02 -.529E+02 0.359E+02 -.796E+02 0.146E+02 -.742E+01 0.170E+02 -.288E-03 -.831E-03 -.139E-02
0.446E+02 0.292E+02 -.805E+02 -.588E+02 -.354E+02 0.967E+02 0.141E+02 0.612E+01 -.162E+02 -.151E-02 -.854E-03 -.140E-02
-.479E+02 -.344E+02 -.738E+02 0.628E+02 0.433E+02 0.902E+02 -.148E+02 -.896E+01 -.163E+02 -.143E-02 -.306E-03 0.439E-03
-.963E+01 0.430E+02 0.650E+02 0.222E+02 -.528E+02 -.793E+02 -.126E+02 0.984E+01 0.143E+02 -.166E-02 -.441E-03 0.934E-04
-.918E+00 -.404E+02 -.680E+02 0.314E+01 0.523E+02 0.848E+02 -.225E+01 -.120E+02 -.167E+02 -.136E-02 0.172E-02 -.904E-03
-.190E+02 0.457E+02 0.817E+02 0.209E+02 -.608E+02 -.998E+02 -.189E+01 0.148E+02 0.182E+02 -.126E-03 0.223E-02 0.770E-03
0.163E+02 -.462E+02 0.657E+02 -.198E+02 0.574E+02 -.811E+02 0.345E+01 -.111E+02 0.156E+02 -.207E-02 0.138E-02 0.127E-02
-.368E+02 0.218E+01 -.470E+02 0.447E+02 -.153E+02 0.620E+02 -.797E+01 0.130E+02 -.151E+02 0.288E-03 0.138E-02 -.152E-03
0.360E+02 -.417E+02 0.548E+02 -.483E+02 0.467E+02 -.692E+02 0.123E+02 -.494E+01 0.144E+02 0.604E-03 0.190E-02 0.123E-02
0.364E+02 -.610E+01 -.644E+02 -.476E+02 0.463E+01 0.792E+02 0.112E+02 0.134E+01 -.147E+02 -.135E-02 0.203E-02 -.178E-03
-.437E+02 -.353E+02 -.617E+02 0.570E+02 0.483E+02 0.739E+02 -.132E+02 -.131E+02 -.122E+02 -.660E-03 0.109E-02 0.568E-04
-.113E+02 0.512E+02 0.504E+02 0.232E+02 -.632E+02 -.623E+02 -.117E+02 0.121E+02 0.120E+02 -.604E-03 0.991E-03 0.147E-03
-.129E+02 -.650E+02 -.746E+02 0.128E+02 0.783E+02 0.925E+02 -.578E-02 -.133E+02 -.180E+02 0.152E-02 -.317E-02 -.154E-02
-.576E+02 0.347E+02 0.396E+02 0.656E+02 -.452E+02 -.529E+02 -.797E+01 0.104E+02 0.134E+02 0.184E-02 -.153E-02 0.412E-02
-.222E+02 -.549E+02 0.890E+02 0.259E+02 0.676E+02 -.106E+03 -.370E+01 -.129E+02 0.166E+02 0.286E-03 -.540E-02 -.274E-02
0.224E+01 0.578E+02 -.726E+02 -.834E+01 -.702E+02 0.886E+02 0.605E+01 0.122E+02 -.162E+02 0.235E-02 0.158E-02 0.571E-02
0.332E+02 -.358E+02 0.611E+02 -.452E+02 0.438E+02 -.733E+02 0.122E+02 -.790E+01 0.121E+02 0.102E-02 -.135E-02 0.506E-02
0.330E+02 0.302E+02 -.536E+02 -.454E+02 -.367E+02 0.679E+02 0.122E+02 0.648E+01 -.145E+02 0.299E-02 -.124E-02 0.488E-02
-.911E+02 -.382E+02 -.689E+02 0.106E+03 0.449E+02 0.832E+02 -.148E+02 -.667E+01 -.143E+02 0.303E-02 0.968E-03 0.237E-02
-.512E+02 -.110E+02 0.635E+02 0.635E+02 0.115E+02 -.786E+02 -.122E+02 -.548E+00 0.151E+02 0.142E-02 -.688E-04 0.247E-02
-.471E+01 -.546E+02 -.750E+02 0.383E+01 0.663E+02 0.891E+02 0.910E+00 -.117E+02 -.141E+02 0.185E-02 0.117E-02 0.235E-02
-.315E+02 -.280E+02 0.395E+02 0.375E+02 0.382E+02 -.502E+02 -.607E+01 -.101E+02 0.106E+02 0.208E-02 0.129E-02 0.237E-02
-.165E+02 0.101E+03 -.711E+02 0.180E+02 -.116E+03 0.877E+02 -.151E+01 0.148E+02 -.169E+02 -.427E-03 -.437E-02 -.619E-02
0.358E+02 0.232E+02 0.483E+02 -.480E+02 -.229E+02 -.613E+02 0.121E+02 -.355E+00 0.131E+02 0.486E-03 -.245E-02 -.338E-02
0.187E+02 -.158E+02 -.781E+02 -.273E+02 0.277E+02 0.941E+02 0.873E+01 -.120E+02 -.159E+02 -.107E-03 -.356E-02 -.421E-02
-.622E+02 -.107E+02 -.495E+02 0.759E+02 0.496E+01 0.665E+02 -.133E+02 0.579E+01 -.174E+02 0.368E-03 -.396E-02 -.301E-02
-.287E+02 -.454E+02 0.101E+03 0.395E+02 0.480E+02 -.116E+03 -.106E+02 -.261E+01 0.153E+02 -.601E-04 -.279E-02 -.392E-02
-.166E+02 -.353E+02 -.549E+02 0.193E+02 0.462E+02 0.694E+02 -.270E+01 -.108E+02 -.146E+02 -.128E-03 0.774E-03 0.212E-02
-.269E+02 0.476E+02 0.736E+02 0.297E+02 -.597E+02 -.880E+02 -.288E+01 0.119E+02 0.145E+02 0.117E-02 0.103E-02 0.494E-02
0.114E+02 -.383E+02 0.679E+02 -.158E+02 0.488E+02 -.831E+02 0.447E+01 -.106E+02 0.151E+02 -.164E-02 0.503E-02 0.302E-02
-.540E+01 0.435E+02 -.570E+02 0.187E+01 -.556E+02 0.727E+02 0.366E+01 0.122E+02 -.158E+02 0.165E-02 -.167E-02 0.915E-03
0.368E+02 -.241E+02 0.699E+02 -.490E+02 0.307E+02 -.831E+02 0.122E+02 -.653E+01 0.129E+02 -.292E-03 0.181E-02 0.544E-02
0.341E+02 0.299E+02 -.492E+02 -.466E+02 -.381E+02 0.632E+02 0.126E+02 0.827E+01 -.140E+02 0.569E-03 0.174E-02 0.359E-02
-.639E+02 -.229E+01 -.795E+02 0.780E+02 0.667E+01 0.959E+02 -.140E+02 -.435E+01 -.163E+02 0.164E-02 -.126E-02 0.537E-04
-.581E+02 0.299E+02 0.758E+02 0.731E+02 -.356E+02 -.935E+02 -.149E+02 0.573E+01 0.177E+02 0.216E-02 0.101E-02 0.222E-02
0.298E+02 -.207E+02 -.604E+02 -.391E+02 0.327E+02 0.729E+02 0.929E+01 -.120E+02 -.124E+02 0.216E-02 -.234E-02 -.344E-03
-.226E+02 0.451E+02 0.567E+02 0.266E+02 -.566E+02 -.713E+02 -.404E+01 0.114E+02 0.145E+02 0.478E-04 -.973E-03 -.507E-02
0.904E+00 -.422E+02 0.732E+02 -.318E+01 0.557E+02 -.910E+02 0.234E+01 -.135E+02 0.179E+02 0.160E-02 -.273E-02 -.156E-02
0.364E+02 0.243E+02 -.997E+02 -.448E+02 -.345E+02 0.117E+03 0.831E+01 0.101E+02 -.168E+02 -.408E-04 0.288E-02 -.267E-02
0.303E+02 -.403E+02 0.492E+02 -.420E+02 0.516E+02 -.616E+02 0.116E+02 -.111E+02 0.125E+02 0.971E-03 0.241E-03 -.296E-02
0.301E+02 0.437E+02 -.704E+02 -.426E+02 -.550E+02 0.828E+02 0.125E+02 0.114E+02 -.124E+02 0.573E-03 -.261E-03 -.248E-02
-.518E+02 -.255E+02 -.720E+02 0.645E+02 0.330E+02 0.868E+02 -.126E+02 -.748E+01 -.148E+02 0.517E-03 0.322E-03 -.249E-02
-.461E+02 0.341E+02 0.544E+02 0.586E+02 -.400E+02 -.684E+02 -.126E+02 0.587E+01 0.140E+02 -.277E-02 -.979E-03 -.474E-02
-.531E+02 -.334E+02 -.411E+02 0.605E+02 0.446E+02 0.557E+02 -.735E+01 -.112E+02 -.146E+02 -.588E-03 0.153E-02 0.205E-02
-.254E+02 0.415E+02 0.692E+02 0.283E+02 -.524E+02 -.847E+02 -.296E+01 0.110E+02 0.155E+02 0.901E-03 0.756E-03 0.284E-03
0.177E+02 -.162E+02 0.718E+02 -.272E+02 0.250E+02 -.887E+02 0.934E+01 -.875E+01 0.169E+02 0.606E-04 0.960E-03 -.150E-02
0.331E+02 0.506E+01 -.701E+02 -.456E+02 -.104E+02 0.860E+02 0.124E+02 0.544E+01 -.158E+02 0.210E-02 -.408E-03 0.403E-03
0.311E+02 -.311E+02 0.501E+02 -.414E+02 0.393E+02 -.630E+02 0.106E+02 -.817E+01 0.128E+02 -.657E-03 -.641E-03 0.101E-02
0.233E+02 0.393E+02 -.520E+02 -.346E+02 -.490E+02 0.634E+02 0.111E+02 0.959E+01 -.115E+02 0.274E-02 -.363E-03 0.249E-03
-.619E+02 -.203E+02 -.720E+02 0.759E+02 0.256E+02 0.886E+02 -.139E+02 -.537E+01 -.166E+02 0.166E-02 -.182E-04 0.102E-03
-.485E+02 0.273E+02 0.737E+02 0.619E+02 -.336E+02 -.887E+02 -.132E+02 0.628E+01 0.150E+02 0.158E-02 -.503E-03 0.248E-03
-.142E+02 -.488E+02 -.825E+02 0.155E+02 0.622E+02 0.998E+02 -.133E+01 -.134E+02 -.173E+02 0.146E-02 0.920E-03 -.894E-03
-.286E+02 0.649E+02 0.678E+02 0.366E+02 -.806E+02 -.861E+02 -.781E+01 0.152E+02 0.184E+02 0.453E-03 0.409E-02 -.137E-02
-.743E-01 -.610E+02 0.670E+02 -.170E+01 0.741E+02 -.845E+02 0.173E+01 -.129E+02 0.177E+02 0.170E-02 0.953E-03 0.114E-02
-.128E+02 0.489E+01 -.551E+02 0.153E+02 -.168E+02 0.704E+02 -.250E+01 0.118E+02 -.152E+02 -.202E-03 0.775E-03 -.146E-02
0.430E+02 -.904E+02 0.583E+02 -.545E+02 0.106E+03 -.712E+02 0.115E+02 -.159E+02 0.130E+02 0.113E-02 0.207E-02 0.343E-03
0.353E+02 0.115E+02 -.611E+02 -.469E+02 -.165E+02 0.742E+02 0.118E+02 0.488E+01 -.130E+02 0.148E-02 0.233E-02 0.101E-02
-.864E+02 0.582E+02 0.498E+02 0.101E+03 -.690E+02 -.618E+02 -.141E+02 0.107E+02 0.120E+02 -.989E-03 0.274E-02 -.663E-03
0.178E+01 -.121E+02 0.173E+02 -.363E+01 0.153E+02 -.165E+02 0.177E+01 -.301E+01 -.782E+00 0.757E-04 0.787E-03 0.151E-02
-.159E+01 -.141E+02 0.119E+02 0.510E+01 0.159E+02 -.110E+02 -.323E+01 -.176E+01 -.980E+00 0.158E-03 -.713E-03 -.202E-02
0.106E+02 0.992E+01 -.169E+02 -.124E+02 -.134E+02 0.159E+02 0.191E+01 0.348E+01 0.957E+00 -.150E-02 -.729E-03 0.392E-03
-.977E-01 0.121E+02 -.178E+02 -.970E+00 -.164E+02 0.173E+02 0.987E+00 0.384E+01 0.645E+00 -.860E-03 0.214E-03 0.805E-03
0.605E+01 0.131E+02 -.240E+02 -.650E+01 -.172E+02 0.240E+02 0.282E+00 0.402E+01 0.185E+00 0.115E-02 0.998E-03 -.509E-05
-.140E+01 -.767E+01 0.193E+02 0.509E+01 0.960E+01 -.184E+02 -.334E+01 -.182E+01 -.975E+00 -.147E-03 -.323E-03 -.138E-02
0.850E+00 -.800E+01 -.147E+02 0.157E+00 0.118E+02 0.144E+02 -.878E+00 -.376E+01 0.296E+00 -.127E-02 0.114E-02 0.105E-02
-.612E+01 -.888E+01 0.169E+02 0.937E+01 0.112E+02 -.158E+02 -.312E+01 -.214E+01 -.115E+01 0.513E-03 -.128E-02 -.203E-02
-.710E+01 0.128E+02 -.224E+02 0.605E+01 -.165E+02 0.226E+02 0.156E+01 0.318E+01 0.559E+00 0.280E-04 0.321E-02 -.436E-03
0.490E+01 0.364E+02 -.431E+01 -.528E+01 -.416E+02 0.617E+01 0.190E+00 0.504E+01 -.195E+01 0.853E-04 0.194E-03 0.262E-03
0.447E+02 -.635E+01 -.640E+01 -.500E+02 0.661E+01 0.808E+01 0.513E+01 -.153E+00 -.178E+01 -.517E-04 -.308E-03 -.544E-03
0.682E+01 -.426E+02 0.492E+01 -.710E+01 0.479E+02 -.645E+01 0.252E+00 -.511E+01 0.164E+01 -.294E-03 -.119E-03 0.433E-04
0.115E+02 -.382E+02 0.971E+01 -.125E+02 0.435E+02 -.119E+02 0.987E+00 -.492E+01 0.219E+01 -.161E-03 0.579E-04 0.286E-03
0.201E+02 -.343E+02 0.134E+02 -.216E+02 0.390E+02 -.159E+02 0.139E+01 -.453E+01 0.252E+01 0.989E-04 0.419E-03 -.218E-03
0.431E+02 -.711E+01 -.586E+01 -.485E+02 0.747E+01 0.788E+01 0.506E+01 -.228E+00 -.206E+01 0.851E-04 -.123E-03 -.500E-03
-.107E+02 0.392E+02 0.120E+02 0.115E+02 -.442E+02 -.140E+02 -.884E+00 0.485E+01 0.216E+01 -.359E-03 0.659E-03 0.470E-03
0.439E+02 -.206E+01 -.258E+01 -.492E+02 0.190E+01 0.395E+01 0.515E+01 0.209E+00 -.151E+01 0.389E-03 -.276E-03 -.659E-03
0.134E+02 -.350E+02 0.111E+02 -.145E+02 0.408E+02 -.138E+02 0.912E+00 -.507E+01 0.254E+01 0.184E-03 0.669E-03 -.294E-03
-.162E+02 -.757E-01 0.360E+02 0.194E+02 -.322E+00 -.404E+02 -.323E+01 0.516E+00 0.429E+01 -.666E-04 0.270E-04 0.452E-03
0.307E+01 0.133E+02 0.344E+02 -.338E+01 -.165E+02 -.391E+02 0.377E+00 0.323E+01 0.441E+01 -.811E-04 -.191E-04 -.378E-03
-.132E+02 0.833E+00 -.368E+02 0.163E+02 -.656E+00 0.413E+02 -.322E+01 -.250E+00 -.433E+01 -.365E-03 -.276E-03 -.124E-03
-.179E+02 -.876E+01 -.351E+02 0.213E+02 0.100E+02 0.394E+02 -.330E+01 -.130E+01 -.414E+01 -.335E-03 0.165E-03 0.370E-04
-.173E+02 -.130E+02 -.334E+02 0.207E+02 0.150E+02 0.374E+02 -.341E+01 -.197E+01 -.378E+01 0.245E-03 0.154E-03 0.113E-03
0.486E+01 0.154E+02 0.365E+02 -.546E+01 -.186E+02 -.410E+02 0.630E+00 0.319E+01 0.434E+01 -.552E-04 0.237E-03 0.139E-03
0.173E+02 0.654E+01 -.336E+02 -.208E+02 -.782E+01 0.379E+02 0.342E+01 0.133E+01 -.415E+01 -.130E-03 0.249E-03 0.179E-04
-.197E+01 0.139E+02 0.396E+02 0.223E+01 -.170E+02 -.444E+02 -.213E+00 0.297E+01 0.459E+01 0.194E-03 0.698E-04 0.111E-03
-.176E+02 -.775E+01 -.348E+02 0.204E+02 0.902E+01 0.384E+02 -.322E+01 -.137E+01 -.386E+01 0.152E-04 0.641E-03 0.332E-04
-----------------------------------------------------------------------------------------------
0.791E+01 0.137E+02 -.477E+01 -.145E-11 -.213E-13 0.256E-12 -.785E+01 -.136E+02 0.476E+01 0.245E-02 -.991E-03 0.576E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43875 1.30413 0.14608 0.187065 0.080191 0.082322
4.06505 1.02309 5.51550 0.035424 0.034850 -0.115533
1.11113 3.90266 1.85965 -0.035446 -0.198590 0.102007
3.59538 3.46354 3.63552 0.035914 0.037721 0.064815
1.68068 1.33120 7.48062 0.105276 0.074839 -0.236799
3.91748 0.78028 13.07851 -0.235029 0.176123 -0.053275
0.97762 3.90590 9.22082 0.188917 -0.018335 -0.410568
3.41231 3.42727 11.07264 -0.005110 0.098310 -0.037450
1.61071 6.36796 -0.05424 -0.138983 -0.184201 0.022578
4.08607 5.99205 5.33926 -0.019823 0.069401 -0.006911
0.97961 8.76746 1.82747 -0.098374 -0.030114 0.116429
3.47518 8.37914 3.50069 -0.088004 0.032344 0.005303
1.42777 6.38258 7.31312 -0.080316 -0.280563 -0.085778
4.02333 5.93183 12.76612 0.220145 -0.011460 0.009065
0.89480 8.75381 9.15806 0.044511 0.195831 -0.095975
3.41128 8.31629 10.91635 -0.088244 0.033443 0.330239
1.39226 11.26803 0.02580 0.150419 -0.181715 0.089893
4.06370 10.83166 5.37452 -0.052001 -0.098608 0.109478
0.81783 13.64586 1.97939 -0.273918 0.096880 -0.020878
3.43157 13.26247 3.63506 -0.052074 0.190386 -0.207933
1.44222 11.25560 7.38327 0.079088 -0.073446 -0.043439
3.99481 10.76739 12.74874 -0.016694 -0.086306 0.019121
1.11702 13.68076 9.32925 -0.080646 0.084738 0.093921
3.61683 13.16261 11.04253 0.084407 -0.088777 -0.259247
6.43912 1.37693 0.15552 -0.222130 -0.162395 -0.010367
8.88531 1.05352 5.54830 -0.015546 -0.023316 0.146288
6.03498 3.99582 1.77925 0.002242 -0.310695 0.010130
8.43520 3.51305 3.69589 -0.082226 -0.021164 -0.086969
6.47842 1.47556 7.38649 0.014769 -0.133660 -0.108614
8.79179 0.81422 13.00724 -0.132216 0.111824 -0.017610
5.88272 3.98603 9.18834 0.007289 -0.136474 -0.062786
8.27306 3.51247 11.08565 -0.049783 -0.053767 0.075692
6.43146 6.44887 14.54236 -0.126061 -0.253723 -0.016088
8.93774 5.92867 5.51778 0.137032 0.093672 0.146137
5.82403 8.83582 1.64391 -0.027766 -0.109525 0.105046
8.36977 8.35893 3.68376 0.106268 0.023251 0.052983
6.42017 6.38247 7.22249 0.034752 -0.211113 0.079366
8.97206 5.92268 12.87734 0.002379 0.135268 0.090887
5.89874 8.77458 9.12455 0.223213 0.049500 0.038056
8.31542 8.33224 11.02059 0.038530 -0.052532 0.189154
6.38144 11.30861 -0.06263 -0.005961 -0.115369 0.072509
8.83744 10.82364 5.52030 -0.010350 -0.074499 0.034058
5.81365 13.70042 1.87700 -0.082945 0.053046 -0.001732
8.21868 13.29542 3.74213 0.164984 0.097915 0.254577
6.43443 11.23996 7.32399 0.071381 0.013970 0.019373
8.78506 10.78271 12.83060 -0.154669 -0.061588 -0.095555
5.96472 13.71569 9.17247 -0.235334 -0.014434 -0.085356
8.44452 13.19922 11.01679 0.152241 0.124582 -0.041286
11.26380 1.36397 0.10283 -0.185735 0.181213 0.104362
13.75745 0.87985 5.54850 -0.137544 0.011711 0.028880
10.95160 3.86393 1.87401 0.142347 0.060126 0.211127
13.38710 3.41242 3.75054 -0.129794 0.166034 -0.097908
11.37219 1.54264 7.38886 -0.082892 0.052698 -0.157345
13.68720 0.87302 13.01139 -0.090263 -0.058870 0.221318
10.77148 4.02738 9.25444 0.014455 -0.127291 -0.097670
13.19903 3.60284 11.09888 -0.084212 0.054650 0.033284
11.39729 6.37002 0.04362 -0.119936 0.007686 0.159712
13.72390 5.86010 5.58202 0.018311 0.275452 -0.211610
10.81957 8.83541 1.86457 0.351213 -0.174428 0.020152
13.25730 8.31631 3.71422 -0.250837 0.014726 -0.028278
11.28130 6.43480 7.36115 0.012872 -0.077975 -0.020676
13.84475 5.97458 12.92292 -0.182172 0.176499 -0.057394
10.75452 8.84479 9.18480 0.199436 0.014828 -0.000947
13.19337 8.36620 11.02950 0.057947 0.062746 0.166554
11.16001 11.29623 0.00029 0.158084 0.043983 -0.154433
13.70604 10.77101 5.56165 -0.200527 -0.155198 0.086817
10.56892 13.67944 1.86375 -0.036327 -0.034776 0.105404
13.01259 13.20709 3.75157 -0.011002 0.045165 -0.031996
11.27738 11.26806 7.36368 -0.012964 -0.001904 -0.024745
13.78176 10.83801 12.77069 -0.352979 0.111672 -0.032977
10.87324 13.74007 9.15390 -0.063296 -0.298152 -0.157316
13.36096 13.24660 11.01283 0.092980 0.466835 -0.228464
1.09715 0.43074 1.46304 -0.144856 -0.093845 0.025877
3.82950 1.97161 4.21929 0.024790 -0.096518 0.054867
1.32135 2.84851 0.63316 0.028293 -0.017212 -0.079149
3.81879 4.45033 4.90587 0.018753 0.044478 0.009830
4.52025 3.74975 2.32608 0.064117 0.035499 -0.046245
2.06777 3.59186 3.13371 -0.154631 -0.023038 -0.145228
3.20680 1.38847 6.85224 -0.203733 0.129016 -0.003064
1.69993 0.37761 8.81519 0.024007 -0.041705 -0.012893
1.24383 2.79710 8.04283 -0.049752 0.043430 0.018605
3.79465 4.38492 12.33842 -0.049315 -0.159541 -0.083222
4.41938 3.57627 9.77976 -0.015362 0.082468 0.074518
1.92746 3.80723 10.52054 0.150033 0.036063 0.110182
2.94092 0.87294 -0.32687 0.069335 -0.001878 -0.155475
0.48659 1.09762 13.56118 -0.148719 -0.013882 -0.185859
1.44910 5.34443 1.20585 -0.029229 0.252954 -0.154962
3.91223 6.87962 3.96175 -0.017745 -0.046796 0.041727
1.21298 7.82970 0.52227 -0.009603 0.026178 0.075468
3.71111 9.32925 4.81701 0.035342 0.073615 0.011898
4.25355 8.86200 2.14660 0.028795 -0.015570 -0.015608
1.90885 8.35157 3.08983 0.093716 0.029791 0.204353
0.54765 5.87362 6.04416 0.172229 0.119415 0.009653
1.30195 5.34533 8.56323 -0.072874 0.047001 -0.135332
3.77308 6.82012 11.43087 -0.077894 -0.009033 0.024465
0.82316 7.78879 7.86464 -0.088608 0.131819 0.128311
3.55050 9.28423 12.23390 -0.046330 -0.184950 -0.077977
4.36546 8.73896 9.66661 -0.007100 -0.050493 -0.092492
1.88993 8.27746 10.34955 0.158348 -0.001067 0.098383
3.12190 6.33624 14.06384 -0.055420 0.050764 0.107367
0.65745 6.03609 13.40046 0.270925 0.033314 0.175888
1.32149 10.26864 1.32025 -0.020811 0.078112 -0.197777
3.90739 11.76799 4.04172 0.061551 -0.010987 0.025142
0.85591 12.68782 0.66096 -0.027224 0.025485 0.107907
3.72613 14.25819 4.90962 -0.044071 -0.089780 0.062828
4.24143 13.63387 2.28095 -0.053433 -0.012098 0.019358
1.85072 13.29654 3.19920 0.120511 -0.142006 0.129070
0.50455 10.86691 6.10272 0.188644 0.046925 0.028784
1.40497 10.19664 8.61425 -0.068997 -0.136896 0.004044
4.02776 11.62796 11.35053 0.036112 0.007087 -0.035814
0.98197 12.66389 8.07200 -0.074857 0.240619 0.288447
3.96055 13.99869 12.40937 0.056115 -0.026243 0.073498
4.43784 13.66137 9.73283 -0.048243 -0.022603 0.065493
2.03836 13.23991 10.61030 0.070749 -0.139401 0.028724
0.53113 10.73306 13.45933 0.132915 -0.032456 0.101116
6.06422 0.51991 1.47506 0.062980 0.085789 -0.033418
8.50030 2.00067 4.28419 0.047439 -0.030805 -0.151115
6.45081 2.92643 0.61700 -0.048645 0.301902 0.076790
8.70530 4.41587 5.01134 -0.024534 -0.068436 -0.013849
9.42896 3.72818 2.42721 -0.032519 0.064537 0.071029
6.96294 3.87933 3.11076 -0.050715 -0.047082 -0.102286
8.00734 1.26884 6.90155 0.079866 0.192687 -0.061662
5.59586 1.16799 6.04192 0.126745 -0.098709 0.097937
6.17064 0.49785 8.64393 0.134632 0.095777 -0.064329
6.30430 2.96506 7.98809 -0.075188 0.070724 0.049348
8.71170 4.40335 12.38122 -0.010160 -0.111894 -0.108253
9.31362 3.59353 9.82630 0.134624 0.051956 -0.058988
6.85620 4.05794 10.48035 0.014216 0.022955 -0.106246
7.89144 0.88269 -0.35050 0.185066 0.016656 -0.131935
5.39297 1.18202 13.63236 0.165945 -0.003641 0.018218
6.13557 5.45243 1.07942 0.004892 0.206904 -0.042476
8.82419 6.88432 4.22244 0.022124 0.021246 0.068747
6.04767 7.95326 0.27710 -0.115414 0.164301 0.135007
8.46244 9.33283 4.99833 0.061255 0.015544 -0.098723
9.31084 8.84230 2.44121 -0.349223 0.029162 0.069019
7.98731 6.25407 6.81123 0.166968 0.008426 0.017151
5.65268 6.08050 5.82230 -0.009278 0.035698 -0.083565
5.92846 5.43024 8.45197 -0.099502 0.235086 -0.172283
8.76228 6.86841 11.56656 0.008153 -0.063453 -0.031204
6.10950 7.87595 7.77801 -0.043516 0.225612 0.160961
8.36756 9.29156 12.34049 -0.010699 -0.082555 -0.052066
9.24940 8.80101 9.77827 -0.054332 -0.025113 -0.053927
6.81829 8.29643 10.38691 -0.236579 0.058827 -0.154462
7.98780 6.32345 14.11423 0.113952 0.086604 0.034589
5.57641 6.09027 13.21525 -0.080977 -0.124314 -0.002815
6.24130 10.35715 1.25395 0.135929 0.058506 -0.077715
8.57490 11.79907 4.25223 0.002004 0.012613 -0.028800
6.04391 12.79882 0.52598 -0.008288 0.010020 0.079528
8.61011 14.28008 4.98554 -0.131497 -0.295059 -0.094428
9.04679 13.66564 2.40751 0.085610 0.063519 -0.053218
6.66908 13.34088 3.22733 -0.165040 -0.060684 -0.042257
7.97140 11.24250 6.82918 0.084123 -0.099326 0.099422
5.58371 10.79466 6.00006 0.042438 0.027922 0.003205
6.22148 10.29213 8.62782 -0.026697 -0.114214 0.085301
8.66335 11.66290 11.46086 0.055376 -0.241601 0.064401
6.10024 12.74061 7.87040 -0.022245 0.075475 0.136505
8.80440 14.03360 12.37098 -0.076851 -0.129043 -0.056513
9.37164 13.59785 9.74570 -0.089255 0.081966 0.040032
6.92718 13.42470 10.45315 0.028549 -0.130851 0.089368
7.87410 11.35443 14.04977 0.108568 -0.081722 0.015293
5.48431 10.74291 13.42173 0.143291 0.053777 0.133483
10.91320 0.47107 1.41205 -0.056522 0.015833 -0.086445
13.76453 1.93225 4.28941 0.028961 -0.176142 0.075670
11.19186 2.91241 0.58550 -0.023096 -0.256914 -0.242771
13.41034 4.36795 5.06471 -0.053680 -0.287482 -0.135492
14.33835 3.85617 2.49693 0.130245 0.046166 -0.086536
11.88094 3.47301 3.14922 -0.164738 -0.071449 -0.208117
12.89251 1.39062 6.84073 0.036416 0.095966 -0.036835
10.40827 1.30310 6.08154 0.060828 -0.058539 0.033053
11.10149 0.52354 8.63086 0.028428 0.061784 0.043579
11.21262 3.01108 8.05976 -0.068169 0.132407 -0.011755
13.56982 4.46026 12.43728 -0.012320 -0.409410 -0.286170
14.20233 3.76839 9.80982 -0.187539 -0.003115 0.131525
11.74618 4.10663 10.54497 0.115670 -0.111892 0.042363
12.76523 0.98416 -0.35918 0.389504 -0.003298 -0.319139
10.30445 1.16158 13.51792 0.110290 0.020809 0.019732
11.23739 5.36307 1.31767 -0.017381 0.121539 -0.050367
13.55041 6.83098 4.28019 -0.056675 -0.212144 0.097162
10.99906 7.84438 0.59061 -0.007490 -0.073493 -0.060312
13.40292 9.27570 5.01958 0.131615 0.025028 -0.059166
14.20073 8.70189 2.44147 0.067480 0.006829 -0.172690
11.74346 8.38704 3.12422 0.084041 0.141868 0.038551
12.83331 6.25745 6.89638 0.064977 0.020209 0.095246
10.46399 6.05078 6.02664 0.017760 0.013828 -0.065216
10.80215 5.51033 8.60478 -0.017932 0.087674 -0.025627
13.60896 6.91114 11.61159 -0.053519 -0.043095 -0.050133
10.96293 7.95605 7.83493 0.066473 0.010977 0.078091
13.28304 9.36411 12.31423 -0.052190 -0.074749 0.019947
14.14148 8.83699 9.80278 -0.049788 0.130066 0.102104
11.69366 8.33245 10.41468 -0.056242 0.097390 -0.020255
12.92531 6.35997 14.21105 0.086771 0.049463 0.012307
10.47499 6.00521 13.48320 -0.033559 -0.036729 -0.083795
11.17059 10.31532 1.30159 0.040453 0.032095 -0.041707
13.42875 11.73730 4.29036 -0.053531 0.036307 0.014648
10.61703 12.74270 0.54448 -0.181946 0.007927 0.049190
13.05602 14.22795 5.00273 -0.076591 0.133706 0.036700
14.03471 13.61610 2.56814 0.269651 0.060322 -0.149042
11.53106 13.19942 3.08818 -0.127148 -0.097775 -0.136381
12.81077 11.14255 6.86489 0.116385 -0.127188 -0.070701
10.36646 10.88738 6.06422 0.197286 -0.043086 0.027420
11.05040 10.36994 8.70397 -0.026777 -0.041657 0.001139
13.76889 11.72500 11.36736 0.133339 -0.399401 0.190884
11.03264 12.79986 7.83199 -0.034255 0.227105 0.262425
13.56323 14.08062 12.40236 0.005793 -0.099089 0.059991
14.32420 13.87250 9.86570 -0.014663 0.136129 0.104817
11.84935 13.37194 10.41145 0.206583 -0.077847 0.077345
10.27630 10.76323 13.45944 0.125590 -0.101232 0.008140
0.72359 0.49255 6.13533 -0.078379 0.141723 0.012439
3.14469 1.73282 11.70857 0.280564 0.061797 -0.021002
3.12770 6.72125 6.73260 0.053343 -0.042450 -0.031288
3.08319 11.63473 6.69809 -0.081662 -0.414120 0.155472
3.00141 11.66429 14.00410 -0.168431 -0.084843 0.184339
7.95850 1.81406 11.70156 0.353245 0.107938 -0.152828
6.72204 8.01307 3.00335 0.127240 0.068487 -0.018244
12.96590 1.86520 11.63705 0.134886 0.153806 -0.045561
12.78396 11.71892 14.03387 0.512307 -0.536170 0.790951
0.68073 14.19741 6.54144 -0.194780 -0.132010 -0.090858
2.11138 1.77175 12.08231 -0.201511 0.114102 -0.095330
3.06910 7.76623 6.38785 -0.030873 0.165942 0.111842
2.86820 12.60587 6.24664 -0.031069 0.379803 -0.047334
2.69193 12.57561 13.47174 -0.070537 0.102408 0.054519
6.95028 1.86888 12.12564 -0.331252 0.127265 -0.039333
6.91845 7.03046 2.54640 -0.006775 -0.164641 0.102560
11.91098 1.82258 11.95865 -0.134442 0.051791 -0.146367
12.59291 12.65831 13.53993 -0.210063 0.710369 -0.154396
1.38710 0.40392 5.26488 -0.082838 0.118806 -0.113462
3.08348 1.07698 10.83428 0.061156 -0.008817 -0.224357
3.79017 6.76169 7.60745 -0.050820 -0.072835 0.118945
3.75042 11.87937 7.52999 0.069350 -0.040508 0.204117
3.69444 12.04292 0.03692 -0.001600 0.000505 0.164935
7.84409 1.16232 10.82798 0.033643 -0.005364 -0.211927
6.03995 7.77640 3.82062 -0.038469 0.049835 0.239742
13.01312 1.26141 10.72478 0.051869 -0.126751 -0.148253
13.47540 11.99380 0.13617 -0.386718 -0.102634 -0.271337
-----------------------------------------------------------------------------------
total drift: 0.062119 0.059831 -0.001909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.4990469788 eV
energy without entropy= -1772.6858144292 energy(sigma->0) = -1772.56130280
d Force = 0.1891913E+00[-0.697E-01, 0.448E+00] d Energy = 0.1918995E+00-0.271E-02
d Force =-0.6427418E+02[-0.649E+02,-0.636E+02] d Ewald =-0.6427083E+02-0.334E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.191900 1 .order -0.189191 -0.448094 0.069711
(g-gl).g = 0.759E+00 g.g = 0.763E+00 gl.gl = 0.143E+01
g(Force) = 0.763E+00 g(Stress)= 0.000E+00 ortho =-0.270E-03
gamma = 0.52993
trial = 0.58759
opt step = 0.51058 (harmonic = 0.50848) maximal distance =0.02439376
next E = -1772.503609 (d E = -0.19646)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1898774E-02 (-0.1670264E+00)
number of electron 1152.0000079 magnetization
augmentation part 79.2771702 magnetization
free energy = -0.177250094148E+04 energy without entropy= -0.177268656248E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3256310E-02 (-0.4054314E-02)
number of electron 1152.0000079 magnetization
augmentation part 79.2823440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
0.9157
free energy = -0.177250419779E+04 energy without entropy= -0.177268925523E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4204960E-03 (-0.1310464E-03)
number of electron 1152.0000079 magnetization
augmentation part 79.2815417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
1.0070 1.4207
free energy = -0.177250377729E+04 energy without entropy= -0.177268857408E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1284868E-03 (-0.1358471E-03)
number of electron 1152.0000079 magnetization
augmentation part 79.2808731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
2.0180 0.9780 0.4949
free energy = -0.177250364881E+04 energy without entropy= -0.177268835318E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6131917E-04 (-0.7347409E-04)
number of electron 1152.0000079 magnetization
augmentation part 79.2804546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
2.0895 0.8781 0.8781 0.4486
free energy = -0.177250358749E+04 energy without entropy= -0.177268790796E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1658074E-05 (-0.1081313E-04)
number of electron 1152.0000079 magnetization
augmentation part 79.2807715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0372
2.1614 0.9979 0.9979 0.4724 0.5564
free energy = -0.177250358583E+04 energy without entropy= -0.177268780183E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.4483052E-05 (-0.2557096E-05)
number of electron 1152.0000079 magnetization
augmentation part 79.2807715 magnetization
free energy = -0.177250358134E+04 energy without entropy= -0.177268765933E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7536 2 -87.8418 3 -87.6897 4 -87.6284 5 -87.3410
6 -87.4978 7 -87.5550 8 -87.2696 9 -87.7309 10 -87.2553
11 -87.6623 12 -87.7207 13 -87.0300 14 -87.6386 15 -87.5300
16 -87.7441 17 -87.3469 18 -87.3905 19 -87.7550 20 -87.8480
21 -87.2418 22 -87.2728 23 -87.7223 24 -87.7825 25 -87.6828
26 -87.7047 27 -87.7873 28 -87.6524 29 -87.6719 30 -87.3229
31 -87.6863 32 -87.1936 33 -87.6406 34 -87.4969 35 -87.2493
36 -87.1785 37 -87.7085 38 -87.6280 39 -87.8251 40 -87.7123
41 -87.7558 42 -87.6409 43 -87.7776 44 -87.7046 45 -87.7782
46 -87.6387 47 -87.8491 48 -87.7495 49 -87.6588 50 -87.1819
51 -87.5862 52 -87.5503 53 -87.7021 54 -87.4573 55 -87.5744
56 -87.2232 57 -87.6339 58 -87.4899 59 -87.5316 60 -87.5882
61 -87.5569 62 -87.5765 63 -87.6879 64 -87.6445 65 -87.1757
66 -87.5864 67 -87.5776 68 -87.5739 69 -87.6339 70 -87.2940
71 -87.7592 72 -87.7430 73 -73.5671 74 -73.5920 75 -73.5629
76 -73.5286 77 -73.6076 78 -73.4853 79 -73.5081 80 -73.5231
81 -73.5064 82 -73.5230 83 -73.5671 84 -73.3658 85 -73.5621
86 -73.7429 87 -73.5896 88 -73.5217 89 -73.5865 90 -73.7015
91 -73.5416 92 -73.5441 93 -73.2932 94 -73.3515 95 -73.5543
96 -73.2888 97 -73.5649 98 -73.6888 99 -73.5633 100 -73.6299
101 -73.5123 102 -73.5684 103 -73.5492 104 -73.5618 105 -73.8040
106 -73.5667 107 -73.7640 108 -73.5536 109 -73.5018 110 -73.4564
111 -73.5414 112 -73.7385 113 -73.6827 114 -73.7529 115 -73.5686
116 -73.5426 117 -73.5421 118 -73.6403 119 -73.5123 120 -73.5374
121 -73.5635 122 -73.4640 123 -73.6222 124 -73.6512 125 -73.5704
126 -73.4586 127 -73.4843 128 -73.3557 129 -73.4828 130 -73.7456
131 -73.6808 132 -73.3930 133 -73.4878 134 -73.5159 135 -73.4545
136 -73.6096 137 -73.4545 138 -73.5907 139 -73.5409 140 -73.6444
141 -73.5268 142 -73.5849 143 -73.6210 144 -73.5355 145 -73.4772
146 -73.5710 147 -73.5722 148 -73.7480 149 -73.5623 150 -73.5019
151 -73.6874 152 -73.5512 153 -73.6120 154 -73.6566 155 -73.5638
156 -73.7703 157 -73.5097 158 -73.6246 159 -73.8034 160 -73.5557
161 -73.5222 162 -73.5852 163 -73.4066 164 -73.4898 165 -73.3416
166 -73.4921 167 -73.3581 168 -73.3931 169 -73.5406 170 -73.6199
171 -73.5019 172 -73.4520 173 -73.4868 174 -73.3407 175 -73.5274
176 -73.6588 177 -73.4712 178 -73.3947 179 -73.4264 180 -73.4578
181 -73.5636 182 -73.3825 183 -73.5126 184 -73.4060 185 -73.5013
186 -73.5557 187 -73.5647 188 -73.5305 189 -73.5328 190 -73.5860
191 -73.5253 192 -73.4882 193 -73.4875 194 -73.5590 195 -73.4554
196 -73.3486 197 -73.5323 198 -73.5901 199 -73.4832 200 -73.5702
201 -73.5599 202 -73.5897 203 -73.5398 204 -73.6097 205 -73.6054
206 -73.7547 207 -73.4930 208 -50.8608 209 -50.9471 210 -50.8713
211 -50.8845 212 -50.8922 213 -50.8823 214 -50.7709 215 -51.0098
216 -50.7244 217 -35.0793 218 -35.1943 219 -35.1116 220 -35.3406
221 -35.2856 222 -35.1933 223 -35.1134 224 -35.2100 225 -35.1718
226 -35.0730 227 -35.1471 228 -35.1015 229 -35.1597 230 -35.0764
231 -35.1114 232 -35.0619 233 -35.1721 234 -34.8345
E-fermi : 0.2879 XC(G=0): -8.4343 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2201 2.00000
2 -19.0727 2.00000
3 -19.0495 2.00000
4 -19.0139 2.00000
5 -18.9972 2.00000
6 -18.9664 2.00000
7 -18.9527 2.00000
8 -18.8974 2.00000
9 -18.8870 2.00000
10 -18.8575 2.00000
11 -18.8480 2.00000
12 -18.8336 2.00000
13 -18.8155 2.00000
14 -18.7995 2.00000
15 -18.7835 2.00000
16 -18.7598 2.00000
17 -18.7204 2.00000
18 -18.7055 2.00000
19 -18.7035 2.00000
20 -18.6847 2.00000
21 -18.6494 2.00000
22 -18.6327 2.00000
23 -18.6146 2.00000
24 -18.6099 2.00000
25 -18.5816 2.00000
26 -18.5664 2.00000
27 -18.5315 2.00000
28 -18.4945 2.00000
29 -18.4489 2.00000
30 -18.4267 2.00000
31 -18.4046 2.00000
32 -18.3648 2.00000
33 -18.3530 2.00000
34 -18.3223 2.00000
35 -18.3138 2.00000
36 -18.2571 2.00000
37 -18.2497 2.00000
38 -18.2213 2.00000
39 -18.2015 2.00000
40 -18.1356 2.00000
41 -18.1204 2.00000
42 -18.1080 2.00000
43 -18.0494 2.00000
44 -18.0300 2.00000
45 -18.0057 2.00000
46 -17.9739 2.00000
47 -17.9414 2.00000
48 -17.9160 2.00000
49 -17.9023 2.00000
50 -17.8923 2.00000
51 -17.8440 2.00000
52 -17.8371 2.00000
53 -17.7977 2.00000
54 -17.7872 2.00000
55 -17.7823 2.00000
56 -17.7628 2.00000
57 -17.7563 2.00000
58 -17.7373 2.00000
59 -17.7354 2.00000
60 -17.6978 2.00000
61 -17.6877 2.00000
62 -17.6663 2.00000
63 -17.6435 2.00000
64 -17.6274 2.00000
65 -17.6124 2.00000
66 -17.5934 2.00000
67 -17.5603 2.00000
68 -17.4968 2.00000
69 -17.4646 2.00000
70 -17.4588 2.00000
71 -17.4143 2.00000
72 -17.4089 2.00000
73 -17.3885 2.00000
74 -17.3818 2.00000
75 -17.3727 2.00000
76 -17.3580 2.00000
77 -17.3508 2.00000
78 -17.3451 2.00000
79 -17.3213 2.00000
80 -17.3140 2.00000
81 -17.3087 2.00000
82 -17.3034 2.00000
83 -17.2948 2.00000
84 -17.2920 2.00000
85 -17.2902 2.00000
86 -17.2848 2.00000
87 -17.2726 2.00000
88 -17.2716 2.00000
89 -17.2704 2.00000
90 -17.2637 2.00000
91 -17.2618 2.00000
92 -17.2555 2.00000
93 -17.2514 2.00000
94 -17.2509 2.00000
95 -17.2438 2.00000
96 -17.2387 2.00000
97 -17.2330 2.00000
98 -17.2250 2.00000
99 -17.2181 2.00000
100 -17.2078 2.00000
101 -17.2041 2.00000
102 -17.1986 2.00000
103 -17.1959 2.00000
104 -17.1934 2.00000
105 -17.1841 2.00000
106 -17.1813 2.00000
107 -17.1773 2.00000
108 -17.1730 2.00000
109 -17.1689 2.00000
110 -17.1627 2.00000
111 -17.1600 2.00000
112 -17.1591 2.00000
113 -17.1531 2.00000
114 -17.1514 2.00000
115 -17.1490 2.00000
116 -17.1461 2.00000
117 -17.1410 2.00000
118 -17.1377 2.00000
119 -17.1247 2.00000
120 -17.1232 2.00000
121 -17.1172 2.00000
122 -17.1144 2.00000
123 -17.1133 2.00000
124 -17.1055 2.00000
125 -17.1001 2.00000
126 -17.0826 2.00000
127 -17.0755 2.00000
128 -17.0651 2.00000
129 -17.0550 2.00000
130 -17.0391 2.00000
131 -17.0351 2.00000
132 -17.0265 2.00000
133 -16.9932 2.00000
134 -16.9812 2.00000
135 -16.9567 2.00000
136 -10.5440 2.00000
137 -10.5400 2.00000
138 -10.5103 2.00000
139 -10.4635 2.00000
140 -10.4340 2.00000
141 -10.4138 2.00000
142 -10.3783 2.00000
143 -10.3424 2.00000
144 -10.3199 2.00000
145 -9.1931 2.00000
146 -8.7541 2.00000
147 -8.7163 2.00000
148 -8.6823 2.00000
149 -8.6501 2.00000
150 -8.5494 2.00000
151 -8.5193 2.00000
152 -8.4033 2.00000
153 -8.3707 2.00000
154 -8.3301 2.00000
155 -8.3147 2.00000
156 -8.2955 2.00000
157 -8.2784 2.00000
158 -8.2121 2.00000
159 -8.1792 2.00000
160 -8.1677 2.00000
161 -8.1175 2.00000
162 -8.1012 2.00000
163 -8.0565 2.00000
164 -7.9367 2.00000
165 -7.9083 2.00000
166 -7.8758 2.00000
167 -7.8492 2.00000
168 -7.8411 2.00000
169 -7.8188 2.00000
170 -7.7422 2.00000
171 -7.7175 2.00000
172 -7.6726 2.00000
173 -7.6148 2.00000
174 -7.5578 2.00000
175 -7.4887 2.00000
176 -7.2550 2.00000
177 -7.2188 2.00000
178 -7.2021 2.00000
179 -7.1980 2.00000
180 -7.1476 2.00000
181 -7.1135 2.00000
182 -7.0999 2.00000
183 -7.0493 2.00000
184 -6.9876 2.00000
185 -6.9338 2.00000
186 -6.6494 2.00000
187 -6.6278 2.00000
188 -6.6014 2.00000
189 -6.5594 2.00000
190 -6.5029 2.00000
191 -6.4744 2.00000
192 -6.4569 2.00000
193 -6.4471 2.00000
194 -6.4229 2.00000
195 -6.3993 2.00000
196 -6.3672 2.00000
197 -6.2856 2.00000
198 -6.2545 2.00000
199 -6.2441 2.00000
200 -6.2095 2.00000
201 -6.1714 2.00000
202 -6.1056 2.00000
203 -6.0845 2.00000
204 -6.0561 2.00000
205 -6.0276 2.00000
206 -6.0156 2.00000
207 -5.9717 2.00000
208 -5.9265 2.00000
209 -5.9117 2.00000
210 -5.8819 2.00000
211 -5.7952 2.00000
212 -5.7823 2.00000
213 -5.7034 2.00000
214 -5.6885 2.00000
215 -5.6601 2.00000
216 -5.6262 2.00000
217 -5.4775 2.00000
218 -5.4580 2.00000
219 -5.4325 2.00000
220 -5.3865 2.00000
221 -5.3770 2.00000
222 -5.3687 2.00000
223 -5.3600 2.00000
224 -5.3430 2.00000
225 -5.3327 2.00000
226 -5.3098 2.00000
227 -5.2963 2.00000
228 -5.2804 2.00000
229 -5.2788 2.00000
230 -5.2636 2.00000
231 -5.2531 2.00000
232 -5.2463 2.00000
233 -5.2288 2.00000
234 -5.2155 2.00000
235 -5.2095 2.00000
236 -5.1988 2.00000
237 -5.1857 2.00000
238 -5.1833 2.00000
239 -5.1584 2.00000
240 -5.1515 2.00000
241 -5.1456 2.00000
242 -5.1381 2.00000
243 -5.1278 2.00000
244 -5.1216 2.00000
245 -5.1163 2.00000
246 -5.1118 2.00000
247 -5.1008 2.00000
248 -5.0986 2.00000
249 -5.0852 2.00000
250 -5.0763 2.00000
251 -5.0723 2.00000
252 -5.0610 2.00000
253 -5.0584 2.00000
254 -5.0450 2.00000
255 -5.0352 2.00000
256 -5.0328 2.00000
257 -5.0251 2.00000
258 -5.0219 2.00000
259 -5.0030 2.00000
260 -4.9942 2.00000
261 -4.9755 2.00000
262 -4.9697 2.00000
263 -4.9659 2.00000
264 -4.9512 2.00000
265 -4.9474 2.00000
266 -4.9352 2.00000
267 -4.9235 2.00000
268 -4.9123 2.00000
269 -4.8963 2.00000
270 -4.8890 2.00000
271 -4.8760 2.00000
272 -4.8653 2.00000
273 -4.8469 2.00000
274 -4.8219 2.00000
275 -4.8202 2.00000
276 -4.8048 2.00000
277 -4.7884 2.00000
278 -4.7703 2.00000
279 -4.7291 2.00000
280 -3.7448 2.00000
281 -3.6921 2.00000
282 -3.6628 2.00000
283 -3.6458 2.00000
284 -3.6384 2.00000
285 -3.5823 2.00000
286 -3.5373 2.00000
287 -3.5304 2.00000
288 -3.5105 2.00000
289 -3.4733 2.00000
290 -3.4318 2.00000
291 -3.4138 2.00000
292 -3.4000 2.00000
293 -3.3575 2.00000
294 -3.3446 2.00000
295 -3.3250 2.00000
296 -3.2983 2.00000
297 -3.2235 2.00000
298 -3.0640 2.00000
299 -3.0465 2.00000
300 -3.0217 2.00000
301 -3.0152 2.00000
302 -3.0058 2.00000
303 -2.9795 2.00000
304 -2.9621 2.00000
305 -2.9450 2.00000
306 -2.9364 2.00000
307 -2.9143 2.00000
308 -2.9100 2.00000
309 -2.9067 2.00000
310 -2.8934 2.00000
311 -2.8830 2.00000
312 -2.8742 2.00000
313 -2.8700 2.00000
314 -2.8636 2.00000
315 -2.8464 2.00000
316 -2.8315 2.00000
317 -2.8287 2.00000
318 -2.8040 2.00000
319 -2.7984 2.00000
320 -2.7753 2.00000
321 -2.7643 2.00000
322 -2.7432 2.00000
323 -2.7396 2.00000
324 -2.7281 2.00000
325 -2.7155 2.00000
326 -2.6978 2.00000
327 -2.6903 2.00000
328 -2.6575 2.00000
329 -2.6553 2.00000
330 -2.6442 2.00000
331 -2.6281 2.00000
332 -2.6122 2.00000
333 -2.5927 2.00000
334 -2.5832 2.00000
335 -2.5757 2.00000
336 -2.5590 2.00000
337 -2.5444 2.00000
338 -2.5406 2.00000
339 -2.5108 2.00000
340 -2.5096 2.00000
341 -2.5052 2.00000
342 -2.4975 2.00000
343 -2.4809 2.00000
344 -2.4757 2.00000
345 -2.4700 2.00000
346 -2.4528 2.00000
347 -2.4433 2.00000
348 -2.4387 2.00000
349 -2.4319 2.00000
350 -2.4216 2.00000
351 -2.4010 2.00000
352 -2.3953 2.00000
353 -2.3911 2.00000
354 -2.3685 2.00000
355 -2.3672 2.00000
356 -2.3552 2.00000
357 -2.3470 2.00000
358 -2.3390 2.00000
359 -2.3178 2.00000
360 -2.3061 2.00000
361 -2.2948 2.00000
362 -2.2747 2.00000
363 -2.2652 2.00000
364 -2.2525 2.00000
365 -2.2431 2.00000
366 -2.2336 2.00000
367 -2.2072 2.00000
368 -2.1956 2.00000
369 -2.1784 2.00000
370 -2.1642 2.00000
371 -2.1526 2.00000
372 -2.1400 2.00000
373 -2.1216 2.00000
374 -2.1147 2.00000
375 -2.1081 2.00000
376 -2.0956 2.00000
377 -2.0857 2.00000
378 -2.0753 2.00000
379 -2.0593 2.00000
380 -2.0507 2.00000
381 -2.0402 2.00000
382 -2.0367 2.00000
383 -2.0276 2.00000
384 -2.0205 2.00000
385 -2.0089 2.00000
386 -1.9962 2.00000
387 -1.9923 2.00000
388 -1.9843 2.00000
389 -1.9670 2.00000
390 -1.9625 2.00000
391 -1.9543 2.00000
392 -1.9496 2.00000
393 -1.9365 2.00000
394 -1.9283 2.00000
395 -1.9039 2.00000
396 -1.8989 2.00000
397 -1.8888 2.00000
398 -1.8786 2.00000
399 -1.8709 2.00000
400 -1.8698 2.00000
401 -1.8630 2.00000
402 -1.8480 2.00000
403 -1.8462 2.00000
404 -1.8307 2.00000
405 -1.8183 2.00000
406 -1.8074 2.00000
407 -1.8003 2.00000
408 -1.7970 2.00000
409 -1.7831 2.00000
410 -1.7720 2.00000
411 -1.7659 2.00000
412 -1.7595 2.00000
413 -1.7459 2.00000
414 -1.7364 2.00000
415 -1.7297 2.00000
416 -1.7158 2.00000
417 -1.7045 2.00000
418 -1.6973 2.00000
419 -1.6937 2.00000
420 -1.6865 2.00000
421 -1.6730 2.00000
422 -1.6591 2.00000
423 -1.6528 2.00000
424 -1.6494 2.00000
425 -1.6395 2.00000
426 -1.6326 2.00000
427 -1.6131 2.00000
428 -1.6056 2.00000
429 -1.5974 2.00000
430 -1.5757 2.00000
431 -1.5699 2.00000
432 -1.5653 2.00000
433 -1.5584 2.00000
434 -1.5549 2.00000
435 -1.5471 2.00000
436 -1.5289 2.00000
437 -1.5231 2.00000
438 -1.5082 2.00000
439 -1.4930 2.00000
440 -1.4764 2.00000
441 -1.4652 2.00000
442 -1.4604 2.00000
443 -1.4386 2.00000
444 -1.4321 2.00000
445 -1.4123 2.00000
446 -1.3989 2.00000
447 -1.3900 2.00000
448 -1.3832 2.00000
449 -1.3734 2.00000
450 -1.3672 2.00000
451 -1.3589 2.00000
452 -1.3492 2.00000
453 -1.3323 2.00000
454 -1.3256 2.00000
455 -1.3225 2.00000
456 -1.3026 2.00000
457 -1.3017 2.00000
458 -1.3012 2.00000
459 -1.2815 2.00000
460 -1.2697 2.00000
461 -1.2635 2.00000
462 -1.2441 2.00000
463 -1.2311 2.00000
464 -1.2155 2.00000
465 -1.2083 2.00000
466 -1.2057 2.00000
467 -1.1912 2.00000
468 -1.1798 2.00000
469 -1.1714 2.00000
470 -1.1653 2.00000
471 -1.1353 2.00000
472 -1.1231 2.00000
473 -1.1095 2.00000
474 -1.1010 2.00000
475 -1.0851 2.00000
476 -1.0755 2.00000
477 -1.0682 2.00000
478 -1.0517 2.00000
479 -1.0362 2.00000
480 -1.0091 2.00000
481 -1.0074 2.00000
482 -0.9946 2.00000
483 -0.9908 2.00000
484 -0.9621 2.00000
485 -0.9603 2.00000
486 -0.9422 2.00000
487 -0.9325 2.00000
488 -0.9227 2.00000
489 -0.9080 2.00000
490 -0.8975 2.00000
491 -0.8917 2.00000
492 -0.8805 2.00000
493 -0.8714 2.00000
494 -0.8550 2.00000
495 -0.8467 2.00000
496 -0.8416 2.00000
497 -0.8347 2.00000
498 -0.8204 2.00000
499 -0.8124 2.00000
500 -0.8077 2.00000
501 -0.7933 2.00000
502 -0.7837 2.00000
503 -0.7777 2.00000
504 -0.7666 2.00000
505 -0.7492 2.00000
506 -0.7412 2.00000
507 -0.7317 2.00000
508 -0.7189 2.00000
509 -0.7154 2.00000
510 -0.7111 2.00000
511 -0.7070 2.00000
512 -0.6959 2.00000
513 -0.6857 2.00000
514 -0.6778 2.00000
515 -0.6601 2.00000
516 -0.6538 2.00000
517 -0.6467 2.00000
518 -0.6368 2.00000
519 -0.6191 2.00000
520 -0.6103 2.00000
521 -0.6052 2.00000
522 -0.5906 2.00000
523 -0.5857 2.00000
524 -0.5803 2.00000
525 -0.5656 2.00000
526 -0.5608 2.00000
527 -0.5467 2.00000
528 -0.5342 2.00000
529 -0.5191 2.00000
530 -0.5106 2.00000
531 -0.5046 2.00000
532 -0.4797 2.00000
533 -0.4643 2.00000
534 -0.4473 2.00000
535 -0.4435 2.00000
536 -0.4280 2.00001
537 -0.4259 2.00001
538 -0.4141 2.00001
539 -0.4102 2.00001
540 -0.3835 2.00002
541 -0.3679 2.00004
542 -0.3655 2.00004
543 -0.3501 2.00006
544 -0.3455 2.00007
545 -0.3309 2.00011
546 -0.3209 2.00015
547 -0.3141 2.00018
548 -0.3111 2.00019
549 -0.2967 2.00029
550 -0.2762 2.00049
551 -0.2670 2.00062
552 -0.2593 2.00076
553 -0.2399 2.00122
554 -0.2331 2.00143
555 -0.2237 2.00178
556 -0.2059 2.00266
557 -0.1983 2.00314
558 -0.1827 2.00435
559 -0.1661 2.00609
560 -0.1410 2.00975
561 -0.1263 2.01263
562 -0.1119 2.01606
563 -0.1043 2.01811
564 -0.0959 2.02059
565 -0.0702 2.02961
566 -0.0579 2.03463
567 -0.0224 2.05066
568 0.0329 2.07019
569 0.0495 2.07057
570 0.0752 2.06101
571 0.0918 2.04592
572 0.1110 2.01712
573 0.1152 2.00904
574 0.1436 1.93412
575 0.1534 1.89968
576 0.1989 1.67659
577 5.6780 0.00000
578 6.6672 0.00000
579 6.7046 0.00000
580 6.7191 0.00000
581 6.7477 0.00000
582 6.8207 0.00000
583 6.8547 0.00000
584 7.2925 0.00000
585 7.3626 0.00000
586 7.4045 0.00000
587 7.4359 0.00000
588 7.4481 0.00000
589 7.4732 0.00000
590 7.4858 0.00000
591 7.5092 0.00000
592 7.5122 0.00000
593 7.5615 0.00000
594 7.5981 0.00000
595 7.6323 0.00000
596 7.8975 0.00000
597 7.9435 0.00000
598 7.9641 0.00000
599 8.0049 0.00000
600 8.0241 0.00000
601 8.0495 0.00000
602 8.0562 0.00000
603 8.1138 0.00000
604 8.1467 0.00000
605 8.1804 0.00000
606 8.2038 0.00000
607 8.2303 0.00000
608 8.2616 0.00000
609 8.3021 0.00000
610 8.3132 0.00000
611 8.3469 0.00000
612 8.3589 0.00000
613 8.3737 0.00000
614 8.3979 0.00000
615 8.4204 0.00000
616 8.4546 0.00000
617 8.4876 0.00000
618 8.5054 0.00000
619 8.5462 0.00000
620 8.5677 0.00000
621 8.5768 0.00000
622 8.5998 0.00000
623 8.6185 0.00000
624 8.6396 0.00000
625 8.6454 0.00000
626 8.6865 0.00000
627 8.6971 0.00000
628 8.7354 0.00000
629 8.7472 0.00000
630 8.7528 0.00000
631 8.7746 0.00000
632 8.7918 0.00000
633 8.8062 0.00000
634 8.8355 0.00000
635 8.8823 0.00000
636 8.9159 0.00000
637 8.9242 0.00000
638 8.9382 0.00000
639 8.9697 0.00000
640 8.9880 0.00000
641 9.0072 0.00000
642 9.0217 0.00000
643 9.0302 0.00000
644 9.0507 0.00000
645 9.0679 0.00000
646 9.0770 0.00000
647 9.1012 0.00000
648 9.1177 0.00000
649 9.1237 0.00000
650 9.1352 0.00000
651 9.1753 0.00000
652 9.2018 0.00000
653 9.2088 0.00000
654 9.2223 0.00000
655 9.2316 0.00000
656 9.2466 0.00000
657 9.2605 0.00000
658 9.2767 0.00000
659 9.2976 0.00000
660 9.3102 0.00000
661 9.3240 0.00000
662 9.3379 0.00000
663 9.3516 0.00000
664 9.3593 0.00000
665 9.3697 0.00000
666 9.3904 0.00000
667 9.4178 0.00000
668 9.4297 0.00000
669 9.4405 0.00000
670 9.4480 0.00000
671 9.4620 0.00000
672 9.4907 0.00000
673 9.4965 0.00000
674 9.5084 0.00000
675 9.5309 0.00000
676 9.5399 0.00000
677 9.5532 0.00000
678 9.5819 0.00000
679 9.5882 0.00000
680 9.5985 0.00000
681 9.6175 0.00000
682 9.6273 0.00000
683 9.6385 0.00000
684 9.6454 0.00000
685 9.6678 0.00000
686 9.6777 0.00000
687 9.6892 0.00000
688 9.6985 0.00000
689 9.7137 0.00000
690 9.7265 0.00000
691 9.7387 0.00000
692 9.7488 0.00000
693 9.7519 0.00000
694 9.7754 0.00000
695 9.7993 0.00000
696 9.8026 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.905 26.379 0.001 -0.003 -0.000 0.002 -0.006 -0.001
26.379 36.813 0.002 -0.004 -0.001 0.003 -0.008 -0.001
0.001 0.002 4.236 -0.000 0.000 7.898 -0.001 0.001
-0.003 -0.004 -0.000 4.237 -0.000 -0.001 7.899 -0.000
-0.000 -0.001 0.000 -0.000 4.236 0.001 -0.000 7.897
0.002 0.003 7.898 -0.001 0.001 14.737 -0.001 0.001
-0.006 -0.008 -0.001 7.899 -0.000 -0.001 14.738 -0.000
-0.001 -0.001 0.001 -0.000 7.897 0.001 -0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.190 -6.980 0.047 0.234 0.088 -0.016 -0.095 -0.035
-6.980 3.824 -0.041 -0.129 -0.060 0.011 0.052 0.022
0.047 -0.041 6.000 0.013 -0.319 -1.973 -0.003 0.124
0.234 -0.129 0.013 6.493 -0.041 -0.003 -2.171 0.011
0.088 -0.060 -0.319 -0.041 5.694 0.123 0.011 -1.856
-0.016 0.011 -1.973 -0.003 0.123 0.669 0.001 -0.047
-0.095 0.052 -0.003 -2.171 0.011 0.001 0.745 -0.004
-0.035 0.022 0.124 0.011 -1.856 -0.047 -0.004 0.625
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13826.59639-13474.59884-11131.65878 177.63642 350.57859 169.15249
Hartree 9394.69265 9511.28283 10059.76496 83.84049 168.72510 67.24207
E(xc) -5308.42911 -5307.84203 -5304.84895 0.23866 0.30885 0.14152
Local -12392.02499-12817.71460-15504.37267 -254.61764 -494.21629 -220.13732
n-local -1146.11648 -1147.24996 -1061.73597 2.54837 3.24039 1.95037
augment 587.51234 586.18680 566.91984 -0.56208 -1.68671 -1.09399
Kinetic 21249.15761 21205.23493 20844.90682 -10.76008 -38.85622 -23.31196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.1583763 -16.0548728 -102.3787537 -1.6758680 -11.9062881 -6.0568145
in kB -6.6003965 -8.0533132 -51.3543883 -0.8406351 -5.9723343 -3.0381695
external PRESSURE = -22.0026993 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.194E+01 -.228E+02 0.149E+02 -.187E+01 0.223E+02 -.135E+02 0.103E+00 0.580E+00 -.136E+01 0.514E-03 0.256E-02 0.249E-02
0.118E+02 -.410E+01 -.437E+01 -.114E+02 0.608E+01 0.491E+01 -.263E+00 -.199E+01 -.674E+00 0.313E-02 0.133E-02 -.999E-03
0.133E+02 -.602E+01 0.729E+01 -.123E+02 0.555E+01 -.646E+01 -.108E+01 0.302E+00 -.746E+00 0.281E-03 0.645E-03 0.104E-02
0.657E+01 -.882E+00 -.521E+01 -.774E+01 0.105E+01 0.568E+01 0.118E+01 -.165E+00 -.428E+00 0.107E-02 0.720E-04 -.129E-02
0.409E+02 -.186E+02 0.415E+02 -.430E+02 0.157E+02 -.441E+02 0.216E+01 0.294E+01 0.239E+01 0.279E-02 -.113E-02 -.139E-02
0.509E+01 -.488E+02 0.390E+02 -.765E+01 0.521E+02 -.424E+02 0.240E+01 -.316E+01 0.330E+01 0.878E-03 0.165E-02 0.240E-02
0.129E+02 0.132E+02 0.152E+02 -.114E+02 -.121E+02 -.135E+02 -.132E+01 -.110E+01 -.207E+01 -.493E-03 -.146E-02 -.175E-02
-.135E+02 0.538E+02 -.227E+02 0.111E+02 -.572E+02 0.242E+02 0.238E+01 0.340E+01 -.159E+01 0.331E-02 -.612E-03 0.142E-02
-.586E+01 0.871E+01 -.425E+01 0.441E+01 -.849E+01 0.336E+01 0.135E+01 -.351E+00 0.924E+00 -.260E-02 -.185E-02 0.389E-02
0.572E+02 0.289E+01 -.453E+02 -.584E+02 -.160E+01 0.484E+02 0.123E+01 -.121E+01 -.309E+01 0.176E-03 -.235E-02 -.391E-02
0.182E+02 -.123E+00 0.698E+01 -.169E+02 0.316E+00 -.617E+01 -.129E+01 -.229E+00 -.712E+00 -.518E-02 -.195E-02 0.303E-02
0.776E+01 -.342E+01 -.826E+01 -.871E+01 0.252E+01 0.726E+01 0.875E+00 0.933E+00 0.102E+01 -.139E-02 -.179E-02 -.431E-03
-.657E+02 0.147E+02 0.244E+02 0.679E+02 -.136E+02 -.258E+02 -.231E+01 -.131E+01 0.129E+01 -.144E-02 0.553E-03 -.448E-02
0.139E+02 0.149E+02 -.395E+01 -.128E+02 -.154E+02 0.338E+01 -.856E+00 0.446E+00 0.585E+00 0.168E-02 -.203E-02 0.330E-02
-.227E+01 -.366E+00 0.746E+00 0.240E+01 -.804E-01 -.156E+01 -.865E-01 0.582E+00 0.768E+00 -.377E-02 0.271E-02 -.232E-02
0.130E+02 -.431E+01 -.237E+01 -.129E+02 0.313E+01 0.231E+01 -.164E+00 0.122E+01 0.357E+00 0.670E-03 0.104E-03 0.474E-03
-.398E+02 0.137E+02 0.188E+02 0.444E+02 -.126E+02 -.203E+02 -.444E+01 -.122E+01 0.159E+01 -.270E-02 -.934E-03 0.214E-02
0.373E+02 0.848E+01 -.395E+02 -.402E+02 -.524E+01 0.425E+02 0.280E+01 -.332E+01 -.293E+01 0.681E-03 0.477E-03 -.367E-03
-.254E+01 0.981E+01 -.949E+01 0.152E+01 -.855E+01 0.865E+01 0.784E+00 -.119E+01 0.797E+00 -.115E-02 0.562E-03 0.101E-02
0.263E+02 -.324E+01 -.155E+02 -.243E+02 0.189E+01 0.132E+02 -.209E+01 0.151E+01 0.212E+01 0.898E-03 0.188E-02 0.788E-03
-.467E+02 0.137E+02 0.271E+02 0.511E+02 -.124E+02 -.281E+02 -.439E+01 -.132E+01 0.900E+00 -.347E-02 -.306E-03 -.250E-02
0.442E+02 0.102E+02 -.419E+02 -.462E+02 -.686E+01 0.439E+02 0.199E+01 -.337E+01 -.205E+01 0.639E-03 0.128E-02 0.460E-03
0.140E+00 -.265E+01 -.329E+00 -.111E+01 0.375E+01 -.262E+00 0.888E+00 -.997E+00 0.688E+00 -.428E-03 -.780E-03 -.962E-03
0.129E+02 -.122E+02 -.419E+01 -.115E+02 0.101E+02 0.316E+01 -.133E+01 0.195E+01 0.832E+00 0.155E-02 0.140E-02 -.272E-02
0.414E+01 -.275E+02 0.185E+02 -.322E+01 0.265E+02 -.169E+02 -.108E+01 0.941E+00 -.164E+01 -.475E-03 0.225E-02 0.224E-02
-.176E+02 -.295E+01 0.124E+01 0.163E+02 0.325E+01 -.513E+00 0.133E+01 -.322E+00 -.614E+00 -.114E-02 -.132E-02 0.520E-03
0.506E+01 -.293E+01 0.138E+02 -.490E+01 0.227E+01 -.133E+02 -.181E+00 0.423E+00 -.553E+00 0.357E-03 -.901E-03 0.177E-02
-.455E+01 0.628E+01 0.956E+01 0.450E+01 -.563E+01 -.866E+01 -.322E-01 -.674E+00 -.966E+00 -.623E-05 -.332E-03 -.111E-02
0.943E+01 -.146E+02 -.334E+01 -.792E+01 0.141E+02 0.383E+01 -.149E+01 0.412E+00 -.599E+00 0.164E-02 -.288E-02 -.157E-02
-.128E+01 -.523E+02 0.494E+02 -.149E+01 0.544E+02 -.521E+02 0.268E+01 -.196E+01 0.275E+01 -.569E-03 0.862E-03 0.537E-04
0.174E+02 0.744E+01 -.336E+01 -.161E+02 -.741E+01 0.401E+01 -.133E+01 -.122E+00 -.742E+00 0.155E-02 -.337E-02 -.135E-02
-.638E+01 0.613E+02 -.245E+02 0.493E+01 -.647E+02 0.257E+02 0.137E+01 0.337E+01 -.120E+01 0.555E-03 0.189E-03 0.104E-02
-.731E+01 0.776E+01 -.837E+01 0.687E+01 -.735E+01 0.681E+01 0.340E+00 -.635E+00 0.155E+01 0.263E-02 -.193E-02 0.271E-02
0.969E+01 0.224E+01 -.325E+01 -.764E+01 -.252E+01 0.208E+01 -.193E+01 0.358E+00 0.132E+01 0.238E-02 0.110E-02 -.370E-02
-.244E+02 0.712E+01 -.355E+02 0.270E+02 -.909E+01 0.391E+02 -.270E+01 0.187E+01 -.351E+01 0.231E-02 -.259E-02 0.196E-02
0.466E+02 -.146E+02 0.257E+02 -.504E+02 0.125E+02 -.273E+02 0.392E+01 0.205E+01 0.167E+01 0.522E-02 0.381E-04 -.666E-03
-.144E+01 0.123E+02 -.710E+01 0.860E+00 -.120E+02 0.600E+01 0.652E+00 -.430E+00 0.117E+01 0.165E-02 -.843E-03 -.248E-02
-.117E+02 0.106E+02 -.428E+01 0.112E+02 -.113E+02 0.452E+01 0.441E+00 0.820E+00 -.159E+00 0.251E-02 0.971E-03 0.329E-02
0.660E+01 0.289E+01 -.722E+00 -.646E+01 -.257E+01 0.532E+00 0.275E-01 -.297E+00 0.245E+00 0.369E-02 0.214E-02 -.137E-02
0.194E+01 0.697E+01 -.389E+01 -.131E+01 -.699E+01 0.369E+01 -.630E+00 -.213E-01 0.375E+00 0.374E-02 0.159E-03 0.102E-03
0.649E+01 -.237E+01 -.364E+01 -.539E+01 0.998E+00 0.353E+01 -.111E+01 0.128E+01 0.156E+00 0.164E-02 -.320E-03 0.152E-02
-.840E+01 0.832E+01 0.111E+02 0.769E+01 -.810E+01 -.104E+02 0.700E+00 -.264E+00 -.621E+00 0.413E-02 0.301E-03 0.880E-03
-.884E+01 0.143E+02 -.193E+00 0.706E+01 -.119E+02 0.509E+00 0.171E+01 -.242E+01 -.339E+00 0.893E-03 0.250E-02 0.243E-02
0.137E+02 -.117E+01 -.166E+02 -.117E+02 0.801E+00 0.149E+02 -.189E+01 0.432E+00 0.194E+01 0.183E-02 0.483E-03 0.379E-02
0.145E+02 -.527E+00 0.785E+00 -.129E+02 0.291E+00 -.100E+01 -.157E+01 0.226E+00 0.214E+00 0.416E-02 0.327E-02 -.776E-03
-.134E+02 0.933E+01 -.829E+00 0.134E+02 -.952E+01 0.120E+01 -.185E+00 0.146E+00 -.452E+00 0.248E-02 -.145E-02 -.691E-03
-.953E+01 0.854E+00 -.503E+00 0.836E+01 0.768E+00 0.380E+00 0.968E+00 -.161E+01 0.704E-01 0.253E-02 0.120E-02 -.294E-02
0.320E+01 -.142E+02 0.204E+01 -.171E+01 0.133E+02 -.167E+01 -.136E+01 0.958E+00 -.367E+00 0.850E-03 0.564E-03 -.443E-02
-.158E+01 -.180E+02 0.134E+02 0.265E+01 0.180E+02 -.126E+02 -.119E+01 0.175E+00 -.827E+00 -.101E-02 0.227E-02 0.198E-02
-.618E+02 -.948E+01 -.209E+02 0.651E+02 0.801E+01 0.224E+02 -.340E+01 0.147E+01 -.151E+01 -.341E-02 -.722E-03 -.643E-03
-.238E+01 -.931E+01 0.586E+01 0.293E+01 0.855E+01 -.597E+01 -.441E+00 0.803E+00 0.265E+00 -.533E-03 0.416E-02 0.525E-03
-.175E+02 0.674E+01 0.897E+00 0.164E+02 -.657E+01 -.289E+00 0.984E+00 -.459E-01 -.713E+00 -.111E-02 0.305E-02 -.307E-02
-.503E+01 -.929E+01 -.194E+01 0.623E+01 0.914E+01 0.234E+01 -.127E+01 0.231E+00 -.521E+00 -.374E-02 -.342E-02 -.128E-02
-.673E+01 -.602E+02 0.442E+02 0.404E+01 0.619E+02 -.467E+02 0.264E+01 -.168E+01 0.274E+01 -.710E-03 0.418E-03 0.171E-02
0.546E+01 0.168E+02 -.354E+01 -.445E+01 -.163E+02 0.447E+01 -.991E+00 -.581E+00 -.102E+01 -.147E-02 -.431E-03 -.964E-03
-.187E+02 0.593E+02 -.207E+02 0.167E+02 -.629E+02 0.221E+02 0.189E+01 0.354E+01 -.139E+01 -.231E-02 0.136E-02 0.237E-02
-.854E+01 0.560E+01 -.446E+01 0.795E+01 -.507E+01 0.405E+01 0.508E+00 -.548E+00 0.549E+00 -.573E-03 0.203E-02 0.376E-02
-.610E+01 0.406E+01 -.232E+01 0.785E+01 -.533E+01 0.172E+01 -.172E+01 0.146E+01 0.418E+00 -.274E-02 0.416E-02 -.514E-02
-.192E+01 -.271E+01 0.877E+01 0.192E+01 0.248E+01 -.844E+01 0.286E+00 0.806E-01 -.309E+00 0.287E-02 -.307E-02 0.219E-02
-.118E+02 0.204E+01 0.902E+01 0.111E+02 -.254E+01 -.849E+01 0.508E+00 0.506E+00 -.563E+00 -.396E-02 0.813E-03 -.766E-03
-.239E+02 0.116E+01 -.105E+02 0.221E+02 -.190E+01 0.911E+01 0.187E+01 0.634E+00 0.140E+01 -.772E-03 0.385E-02 -.302E-02
-.229E+01 0.286E+01 -.592E+01 0.270E+01 -.426E+01 0.581E+01 -.534E+00 0.156E+01 0.569E-01 -.413E-02 0.130E-02 0.458E-02
-.365E+01 -.936E+00 -.492E+01 0.364E+01 0.112E+01 0.485E+01 0.175E+00 -.193E+00 0.865E-01 0.659E-03 0.349E-02 -.253E-02
0.188E+01 0.665E+01 -.965E+01 -.125E+01 -.621E+01 0.956E+01 -.554E+00 -.386E+00 0.233E+00 -.428E-02 0.920E-03 0.881E-03
-.522E+02 0.186E+02 0.183E+02 0.568E+02 -.167E+02 -.199E+02 -.451E+01 -.191E+01 0.145E+01 0.847E-03 -.423E-02 0.312E-02
-.188E+02 0.316E+01 0.602E+01 0.182E+02 -.331E+01 -.566E+01 0.446E+00 0.310E-01 -.293E+00 -.499E-02 -.293E-02 -.631E-03
-.165E+02 -.593E+00 -.266E+01 0.153E+02 0.609E+00 0.207E+01 0.110E+01 -.620E-01 0.668E+00 -.290E-03 -.108E-02 0.279E-02
0.476E+01 0.197E+01 -.277E+01 -.323E+01 -.102E+01 0.305E+01 -.154E+01 -.892E+00 -.321E+00 -.233E-02 -.398E-02 0.120E-02
0.757E+00 -.317E+00 -.149E+01 0.410E+00 0.102E+01 0.158E+01 -.116E+01 -.706E+00 -.125E+00 -.100E-02 -.480E-03 -.161E-02
0.214E+02 0.220E+00 -.358E+02 -.244E+02 0.141E+01 0.395E+02 0.273E+01 -.154E+01 -.364E+01 -.372E-02 -.165E-02 0.995E-03
-.970E+01 -.117E+02 -.618E+01 0.878E+01 0.119E+02 0.541E+01 0.878E+00 -.441E+00 0.664E+00 -.183E-02 -.273E-02 -.389E-02
0.151E+02 -.717E+00 0.304E+01 -.130E+02 0.721E+00 -.334E+01 -.207E+01 0.342E+00 0.139E+00 -.289E-02 -.104E-02 -.250E-02
0.139E+02 -.681E+02 -.718E+02 -.152E+02 0.815E+02 0.891E+02 0.119E+01 -.135E+02 -.172E+02 0.785E-03 0.325E-02 0.333E-02
0.179E+02 0.244E+02 0.506E+02 -.180E+02 -.364E+02 -.656E+02 0.610E-01 0.119E+02 0.150E+02 0.210E-02 0.949E-03 -.252E-02
-.259E+01 -.515E+02 0.827E+02 0.436E+01 0.626E+02 -.976E+02 -.174E+01 -.111E+02 0.148E+02 0.143E-02 0.461E-02 0.534E-02
0.379E+02 0.329E+02 -.106E+03 -.387E+02 -.443E+02 0.124E+03 0.853E+00 0.115E+02 -.174E+02 0.113E-02 -.372E-02 -.530E-02
0.582E+02 -.213E+01 0.788E+02 -.707E+02 0.301E+01 -.945E+02 0.126E+02 -.846E+00 0.156E+02 -.565E-03 -.130E-02 -.246E-03
0.566E+02 0.111E+02 -.799E+02 -.696E+02 -.147E+02 0.961E+02 0.129E+02 0.362E+01 -.163E+02 -.120E-02 0.132E-02 -.233E-02
-.448E+01 -.642E+02 -.610E+02 0.165E+02 0.726E+02 0.764E+02 -.122E+02 -.831E+01 -.154E+02 0.496E-02 -.154E-02 -.112E-02
-.252E+02 -.729E+02 -.466E+02 0.372E+02 0.838E+02 0.617E+02 -.120E+02 -.110E+02 -.152E+02 0.155E-02 -.316E-02 -.635E-03
0.251E+02 -.264E+02 0.783E+02 -.285E+02 0.343E+02 -.905E+02 0.336E+01 -.793E+01 0.122E+02 0.376E-02 -.746E-03 -.300E-02
-.210E+01 0.946E+02 -.749E+02 0.498E+01 -.108E+03 0.914E+02 -.292E+01 0.132E+02 -.166E+02 0.337E-02 -.298E-02 0.405E-02
0.497E+02 0.372E+02 0.455E+02 -.604E+02 -.430E+02 -.588E+02 0.107E+02 0.583E+01 0.133E+02 0.284E-02 -.457E-02 -.137E-02
0.385E+02 -.513E+01 -.750E+02 -.485E+02 0.108E+02 0.916E+02 0.101E+02 -.560E+01 -.165E+02 0.127E-02 -.272E-02 0.474E-02
-.413E+02 -.100E+02 -.420E+02 0.529E+02 0.335E+01 0.587E+02 -.115E+02 0.666E+01 -.168E+02 0.344E-02 0.455E-02 0.431E-02
-.214E+02 -.374E+02 0.920E+02 0.323E+02 0.373E+02 -.107E+03 -.110E+02 0.515E-01 0.146E+02 -.484E-03 0.164E-02 0.262E-02
-.729E+01 -.239E+02 -.487E+02 0.112E+02 0.335E+02 0.610E+02 -.393E+01 -.942E+01 -.124E+02 -.477E-03 0.113E-02 0.308E-02
0.140E+02 0.634E+02 0.552E+02 -.921E+01 -.772E+02 -.721E+02 -.482E+01 0.138E+02 0.169E+02 -.136E-02 -.482E-02 -.183E-02
0.228E+02 -.416E+02 0.668E+02 -.262E+02 0.530E+02 -.823E+02 0.342E+01 -.114E+02 0.155E+02 -.673E-02 -.125E-02 0.448E-02
0.343E+02 0.208E+02 -.833E+02 -.365E+02 -.313E+02 0.978E+02 0.224E+01 0.106E+02 -.145E+02 -.253E-02 0.648E-04 0.127E-03
0.448E+02 -.414E+02 0.766E+02 -.590E+02 0.515E+02 -.937E+02 0.142E+02 -.101E+02 0.171E+02 0.102E-02 -.261E-02 0.153E-02
0.586E+02 0.400E+02 -.890E+02 -.723E+02 -.493E+02 0.106E+03 0.138E+02 0.940E+01 -.171E+02 -.562E-02 -.445E-02 -.422E-03
-.963E+02 0.561E+02 0.685E+02 0.111E+03 -.663E+02 -.845E+02 -.144E+02 0.104E+02 0.160E+02 -.141E-02 0.106E-02 -.538E-02
-.318E+02 -.176E+02 -.260E+02 0.364E+02 0.273E+02 0.380E+02 -.468E+01 -.971E+01 -.120E+02 0.348E-05 0.347E-02 -.434E-02
0.622E+01 0.588E+02 0.716E+02 -.382E+01 -.717E+02 -.886E+02 -.247E+01 0.128E+02 0.171E+02 0.218E-02 0.615E-03 0.708E-03
0.314E+02 -.208E+02 0.769E+02 -.449E+02 0.286E+02 -.930E+02 0.135E+02 -.774E+01 0.162E+02 -.596E-02 0.620E-02 -.540E-02
0.516E+02 0.264E+02 -.890E+02 -.578E+02 -.372E+02 0.105E+03 0.622E+01 0.106E+02 -.158E+02 -.139E-03 -.103E-02 0.709E-03
0.584E+02 -.273E+02 0.712E+02 -.706E+02 0.356E+02 -.854E+02 0.121E+02 -.834E+01 0.142E+02 0.212E-02 0.310E-02 -.159E-02
0.429E+02 0.453E+02 -.615E+02 -.542E+02 -.563E+02 0.746E+02 0.115E+02 0.110E+02 -.130E+02 -.209E-02 0.187E-03 0.431E-04
-.282E+02 -.148E+02 -.646E+02 0.410E+02 0.224E+02 0.784E+02 -.129E+02 -.750E+01 -.137E+02 -.248E-03 -.138E-02 0.647E-02
-.427E+02 0.360E+02 0.665E+02 0.556E+02 -.418E+02 -.831E+02 -.128E+02 0.575E+01 0.167E+02 0.567E-03 -.397E-04 0.956E-02
-.204E+02 -.425E+02 -.468E+02 0.262E+02 0.543E+02 0.621E+02 -.579E+01 -.118E+02 -.155E+02 -.592E-02 -.146E-02 0.298E-02
-.472E+01 0.665E+02 0.530E+02 0.113E+02 -.793E+02 -.712E+02 -.656E+01 0.127E+02 0.183E+02 -.487E-05 -.995E-03 0.125E-02
0.310E+02 -.113E+02 0.617E+02 -.398E+02 0.197E+02 -.760E+02 0.883E+01 -.834E+01 0.144E+02 -.383E-02 0.894E-04 0.150E-02
0.116E+02 0.243E+02 -.642E+02 -.116E+02 -.337E+02 0.768E+02 -.100E+00 0.934E+01 -.125E+02 0.413E-02 0.121E-02 0.622E-03
0.714E+02 -.249E+02 0.764E+02 -.868E+02 0.316E+02 -.961E+02 0.153E+02 -.671E+01 0.197E+02 0.159E-03 0.453E-02 0.222E-02
0.536E+02 0.347E+02 -.775E+02 -.646E+02 -.409E+02 0.929E+02 0.111E+02 0.609E+01 -.153E+02 -.154E-02 -.478E-03 0.122E-02
-.815E+02 0.290E+02 0.698E+02 0.950E+02 -.349E+02 -.841E+02 -.133E+02 0.590E+01 0.143E+02 -.603E-02 -.457E-02 -.263E-02
-.530E+02 -.344E+02 -.354E+02 0.629E+02 0.430E+02 0.495E+02 -.996E+01 -.866E+01 -.141E+02 -.570E-02 0.241E-03 -.239E-02
-.201E+02 0.642E+02 0.783E+02 0.290E+02 -.795E+02 -.985E+02 -.886E+01 0.153E+02 0.202E+02 0.116E-02 0.508E-02 -.351E-02
0.428E+02 -.165E+02 0.548E+02 -.548E+02 0.228E+02 -.665E+02 0.119E+02 -.601E+01 0.120E+02 -.383E-02 -.271E-03 -.284E-02
-.313E+02 -.394E+01 -.522E+02 0.397E+02 -.767E+01 0.659E+02 -.835E+01 0.116E+02 -.136E+02 0.292E-02 -.156E-02 -.232E-02
0.502E+02 -.482E+02 0.620E+02 -.644E+02 0.574E+02 -.777E+02 0.141E+02 -.924E+01 0.157E+02 0.238E-02 0.155E-02 -.340E-02
0.610E+02 0.317E+02 -.753E+02 -.742E+02 -.389E+02 0.920E+02 0.133E+02 0.702E+01 -.166E+02 0.146E-03 0.309E-03 -.216E-02
-.467E+02 0.635E+02 0.453E+02 0.595E+02 -.759E+02 -.566E+02 -.128E+02 0.123E+02 0.113E+02 -.349E-03 -.154E-02 0.579E-02
0.128E+02 -.786E+02 -.772E+02 -.157E+02 0.930E+02 0.967E+02 0.293E+01 -.144E+02 -.195E+02 -.900E-03 0.675E-02 0.300E-02
0.194E+02 0.357E+02 0.626E+02 -.262E+02 -.480E+02 -.764E+02 0.686E+01 0.122E+02 0.136E+02 -.299E-02 0.205E-03 0.288E-03
-.321E+02 -.517E+02 0.832E+02 0.408E+02 0.628E+02 -.971E+02 -.882E+01 -.109E+02 0.139E+02 0.379E-03 0.435E-02 0.702E-02
-.826E+01 0.543E+02 -.711E+02 0.910E+01 -.680E+02 0.881E+02 -.868E+00 0.136E+02 -.170E+02 0.211E-02 -.176E-02 -.438E-02
0.332E+02 -.123E+02 0.757E+02 -.444E+02 0.139E+02 -.908E+02 0.112E+02 -.153E+01 0.151E+02 -.720E-03 0.212E-02 -.247E-03
0.409E+02 -.172E+02 -.554E+02 -.524E+02 0.223E+02 0.712E+02 0.115E+02 -.521E+01 -.158E+02 -.101E-02 -.125E-02 0.546E-04
-.536E+02 -.116E+02 -.864E+02 0.681E+02 0.115E+02 0.104E+03 -.144E+02 0.292E+00 -.177E+02 -.499E-03 -.571E-02 0.287E-03
-.342E+02 -.108E+01 0.658E+02 0.486E+02 -.173E+01 -.820E+02 -.143E+02 0.270E+01 0.163E+02 0.625E-02 0.648E-03 -.356E-03
0.668E+01 -.588E+02 -.733E+02 -.914E+01 0.710E+02 0.883E+02 0.258E+01 -.122E+02 -.151E+02 0.164E-02 0.175E-02 -.468E-02
-.943E+01 -.425E+02 0.457E+02 0.147E+02 0.539E+02 -.577E+02 -.537E+01 -.113E+02 0.120E+02 0.374E-02 -.464E-02 -.322E-02
-.178E+02 0.962E+02 -.712E+02 0.210E+02 -.111E+03 0.870E+02 -.329E+01 0.143E+02 -.158E+02 0.162E-02 -.745E-03 0.382E-02
0.351E+02 0.572E+02 0.364E+02 -.450E+02 -.646E+02 -.496E+02 0.999E+01 0.754E+01 0.132E+02 -.778E-03 -.147E-02 -.227E-02
0.281E+02 -.233E+02 -.714E+02 -.359E+02 0.355E+02 0.866E+02 0.786E+01 -.122E+02 -.153E+02 -.458E-03 -.186E-02 0.173E-02
-.530E+02 -.639E+00 -.354E+02 0.660E+02 -.851E+01 0.518E+02 -.128E+02 0.917E+01 -.166E+02 0.480E-03 0.294E-02 0.210E-02
-.605E+01 -.548E+02 0.909E+02 0.150E+02 0.590E+02 -.104E+03 -.885E+01 -.425E+01 0.129E+02 0.483E-02 0.477E-02 0.452E-02
0.165E+02 -.181E+02 -.362E+02 -.208E+02 0.283E+02 0.465E+02 0.425E+01 -.101E+02 -.102E+02 0.164E-02 -.145E-03 0.160E-02
-.255E+02 0.260E+02 0.852E+02 0.322E+02 -.351E+02 -.102E+03 -.672E+01 0.914E+01 0.169E+02 0.557E-02 0.247E-02 -.556E-02
0.870E+01 -.501E+02 0.532E+02 -.121E+02 0.643E+02 -.704E+02 0.324E+01 -.141E+02 0.174E+02 0.490E-02 -.134E-02 0.372E-02
0.323E+02 0.493E+02 -.394E+02 -.382E+02 -.614E+02 0.546E+02 0.596E+01 0.121E+02 -.153E+02 0.773E-02 0.522E-03 -.528E-03
0.659E+02 -.362E+02 0.654E+02 -.791E+02 0.459E+02 -.782E+02 0.129E+02 -.967E+01 0.128E+02 0.243E-02 -.298E-02 0.575E-02
-.396E+02 -.496E+01 -.855E+02 0.532E+02 0.887E+01 0.103E+03 -.134E+02 -.390E+01 -.171E+02 0.537E-02 0.912E-03 -.555E-02
-.194E+02 0.325E+02 0.655E+02 0.339E+02 -.375E+02 -.844E+02 -.145E+02 0.503E+01 0.188E+02 -.517E-03 -.438E-02 -.562E-02
0.507E+02 -.141E+02 -.449E+02 -.591E+02 0.250E+02 0.551E+02 0.829E+01 -.107E+02 -.103E+02 0.306E-02 -.515E-03 -.291E-02
-.291E+02 0.514E+02 0.611E+02 0.341E+02 -.627E+02 -.766E+02 -.492E+01 0.112E+02 0.155E+02 0.389E-02 0.181E-02 0.195E-02
0.134E+02 -.414E+02 0.665E+02 -.150E+02 0.544E+02 -.824E+02 0.160E+01 -.128E+02 0.161E+02 0.277E-02 0.497E-02 -.129E-02
0.185E+02 0.466E+02 -.776E+02 -.259E+02 -.583E+02 0.942E+02 0.735E+01 0.116E+02 -.166E+02 0.465E-02 -.223E-02 0.306E-03
0.377E+02 -.291E+02 0.569E+02 -.502E+02 0.381E+02 -.702E+02 0.125E+02 -.906E+01 0.133E+02 0.387E-02 0.406E-02 -.213E-02
0.449E+02 0.488E+02 -.550E+02 -.573E+02 -.593E+02 0.678E+02 0.122E+02 0.106E+02 -.129E+02 0.336E-02 0.104E-02 -.206E-02
-.551E+02 -.943E+01 -.834E+02 0.679E+02 0.147E+02 0.994E+02 -.127E+02 -.523E+01 -.160E+02 0.752E-02 0.142E-03 0.409E-02
-.438E+02 0.399E+02 0.726E+02 0.582E+02 -.439E+02 -.913E+02 -.144E+02 0.392E+01 0.187E+02 0.468E-02 -.170E-02 0.253E-02
-.338E+02 -.163E+02 -.994E+02 0.392E+02 0.281E+02 0.118E+03 -.534E+01 -.118E+02 -.189E+02 0.303E-02 -.435E-03 0.230E-02
-.753E+01 0.517E+02 0.710E+02 0.930E+01 -.630E+02 -.871E+02 -.177E+01 0.113E+02 0.160E+02 0.461E-02 -.131E-02 0.305E-02
0.864E+01 -.314E+02 0.662E+02 -.102E+02 0.437E+02 -.811E+02 0.152E+01 -.123E+02 0.150E+02 0.364E-03 0.253E-02 0.140E-02
-.145E+02 0.347E+02 -.668E+02 0.170E+02 -.459E+02 0.807E+02 -.268E+01 0.110E+02 -.139E+02 0.104E-02 -.367E-02 0.243E-02
0.386E+02 -.284E+02 0.626E+02 -.532E+02 0.358E+02 -.797E+02 0.146E+02 -.737E+01 0.170E+02 0.164E-02 -.184E-03 0.348E-02
0.443E+02 0.292E+02 -.806E+02 -.584E+02 -.354E+02 0.969E+02 0.140E+02 0.616E+01 -.163E+02 0.626E-03 0.239E-02 0.405E-02
-.478E+02 -.346E+02 -.737E+02 0.627E+02 0.435E+02 0.901E+02 -.148E+02 -.905E+01 -.162E+02 0.668E-02 0.538E-02 -.125E-02
-.973E+01 0.430E+02 0.650E+02 0.223E+02 -.529E+02 -.793E+02 -.126E+02 0.985E+01 0.143E+02 0.416E-02 0.218E-02 -.186E-03
-.110E+01 -.407E+02 -.679E+02 0.333E+01 0.527E+02 0.846E+02 -.225E+01 -.120E+02 -.167E+02 0.526E-02 0.315E-02 -.112E-02
-.190E+02 0.455E+02 0.817E+02 0.209E+02 -.605E+02 -.999E+02 -.187E+01 0.148E+02 0.182E+02 0.212E-02 -.762E-03 -.454E-02
0.162E+02 -.463E+02 0.657E+02 -.196E+02 0.575E+02 -.812E+02 0.339E+01 -.111E+02 0.156E+02 0.500E-02 0.510E-02 -.291E-02
-.371E+02 0.201E+01 -.472E+02 0.450E+02 -.151E+02 0.622E+02 -.801E+01 0.130E+02 -.151E+02 0.655E-03 -.784E-03 -.573E-02
0.359E+02 -.417E+02 0.549E+02 -.483E+02 0.467E+02 -.693E+02 0.123E+02 -.495E+01 0.144E+02 -.154E-02 -.209E-02 -.731E-02
0.365E+02 -.618E+01 -.643E+02 -.477E+02 0.470E+01 0.791E+02 0.113E+02 0.136E+01 -.148E+02 0.257E-02 0.195E-02 -.363E-02
-.438E+02 -.354E+02 -.618E+02 0.571E+02 0.485E+02 0.739E+02 -.132E+02 -.131E+02 -.122E+02 0.295E-02 -.105E-02 -.153E-03
-.113E+02 0.512E+02 0.504E+02 0.231E+02 -.632E+02 -.624E+02 -.117E+02 0.120E+02 0.120E+02 0.320E-02 0.686E-03 0.113E-02
-.129E+02 -.649E+02 -.746E+02 0.128E+02 0.783E+02 0.925E+02 0.225E-01 -.133E+02 -.180E+02 -.211E-02 0.260E-02 0.355E-02
-.575E+02 0.345E+02 0.397E+02 0.655E+02 -.450E+02 -.531E+02 -.795E+01 0.103E+02 0.134E+02 -.214E-02 0.522E-03 -.293E-02
-.224E+02 -.551E+02 0.890E+02 0.261E+02 0.678E+02 -.106E+03 -.375E+01 -.130E+02 0.166E+02 0.914E-03 0.554E-02 0.302E-02
0.217E+01 0.576E+02 -.728E+02 -.823E+01 -.700E+02 0.890E+02 0.602E+01 0.122E+02 -.163E+02 -.327E-02 0.233E-02 -.679E-02
0.333E+02 -.358E+02 0.612E+02 -.454E+02 0.437E+02 -.734E+02 0.122E+02 -.788E+01 0.122E+02 -.778E-03 0.487E-02 -.276E-02
0.327E+02 0.303E+02 -.539E+02 -.451E+02 -.369E+02 0.683E+02 0.122E+02 0.654E+01 -.146E+02 -.522E-02 0.526E-02 -.277E-02
-.911E+02 -.383E+02 -.691E+02 0.106E+03 0.451E+02 0.834E+02 -.148E+02 -.667E+01 -.144E+02 -.425E-02 -.375E-02 -.126E-02
-.509E+02 -.111E+02 0.638E+02 0.631E+02 0.116E+02 -.789E+02 -.122E+02 -.563E+00 0.152E+02 -.178E-02 -.285E-02 0.662E-03
-.466E+01 -.545E+02 -.752E+02 0.375E+01 0.662E+02 0.894E+02 0.939E+00 -.117E+02 -.142E+02 -.520E-02 -.393E-02 -.391E-02
-.317E+02 -.278E+02 0.396E+02 0.378E+02 0.379E+02 -.503E+02 -.611E+01 -.100E+02 0.106E+02 -.343E-02 -.109E-02 -.108E-02
-.167E+02 0.100E+03 -.714E+02 0.182E+02 -.116E+03 0.881E+02 -.154E+01 0.148E+02 -.169E+02 -.451E-02 0.101E-02 0.426E-02
0.352E+02 0.233E+02 0.487E+02 -.474E+02 -.229E+02 -.617E+02 0.121E+02 -.391E+00 0.131E+02 -.847E-02 0.989E-03 0.305E-02
0.189E+02 -.157E+02 -.780E+02 -.276E+02 0.277E+02 0.940E+02 0.874E+01 -.121E+02 -.159E+02 -.242E-02 0.349E-02 0.441E-02
-.617E+02 -.108E+02 -.499E+02 0.752E+02 0.505E+01 0.670E+02 -.132E+02 0.572E+01 -.174E+02 0.379E-02 0.250E-02 -.283E-03
-.285E+02 -.453E+02 0.101E+03 0.392E+02 0.479E+02 -.116E+03 -.106E+02 -.262E+01 0.153E+02 0.117E-02 0.306E-02 0.273E-02
-.165E+02 -.352E+02 -.549E+02 0.192E+02 0.461E+02 0.694E+02 -.267E+01 -.108E+02 -.145E+02 -.169E-03 0.647E-02 0.320E-02
-.271E+02 0.474E+02 0.738E+02 0.299E+02 -.595E+02 -.883E+02 -.291E+01 0.119E+02 0.146E+02 -.391E-02 0.328E-02 -.382E-02
0.115E+02 -.385E+02 0.678E+02 -.160E+02 0.491E+02 -.830E+02 0.449E+01 -.106E+02 0.152E+02 0.306E-02 -.279E-02 0.212E-02
-.516E+01 0.436E+02 -.569E+02 0.159E+01 -.557E+02 0.726E+02 0.370E+01 0.122E+02 -.158E+02 -.830E-02 0.542E-03 -.834E-03
0.371E+02 -.242E+02 0.696E+02 -.493E+02 0.307E+02 -.826E+02 0.122E+02 -.656E+01 0.129E+02 -.557E-02 -.732E-04 0.118E-02
0.343E+02 0.301E+02 -.489E+02 -.468E+02 -.383E+02 0.629E+02 0.126E+02 0.832E+01 -.139E+02 0.136E-02 -.243E-02 0.164E-02
-.637E+02 -.214E+01 -.795E+02 0.778E+02 0.646E+01 0.960E+02 -.140E+02 -.429E+01 -.164E+02 -.384E-02 0.705E-02 -.561E-02
-.582E+02 0.301E+02 0.757E+02 0.732E+02 -.359E+02 -.935E+02 -.149E+02 0.579E+01 0.177E+02 0.361E-03 0.480E-02 -.580E-02
0.298E+02 -.204E+02 -.605E+02 -.391E+02 0.324E+02 0.730E+02 0.929E+01 -.120E+02 -.125E+02 -.189E-02 0.528E-02 -.165E-02
-.228E+02 0.452E+02 0.566E+02 0.268E+02 -.567E+02 -.712E+02 -.411E+01 0.114E+02 0.146E+02 -.523E-02 0.261E-02 0.380E-02
0.108E+01 -.422E+02 0.733E+02 -.343E+01 0.557E+02 -.912E+02 0.242E+01 -.135E+02 0.179E+02 -.139E-02 0.783E-02 -.507E-02
0.364E+02 0.241E+02 -.998E+02 -.447E+02 -.343E+02 0.117E+03 0.825E+01 0.101E+02 -.168E+02 -.610E-02 -.162E-02 0.952E-03
0.305E+02 -.402E+02 0.492E+02 -.421E+02 0.514E+02 -.616E+02 0.116E+02 -.110E+02 0.125E+02 -.824E-02 0.226E-02 -.437E-02
0.301E+02 0.438E+02 -.705E+02 -.426E+02 -.552E+02 0.829E+02 0.125E+02 0.115E+02 -.124E+02 -.375E-02 0.204E-02 -.134E-02
-.517E+02 -.254E+02 -.721E+02 0.643E+02 0.330E+02 0.870E+02 -.126E+02 -.751E+01 -.149E+02 -.338E-02 0.405E-02 0.699E-02
-.460E+02 0.343E+02 0.545E+02 0.585E+02 -.402E+02 -.686E+02 -.126E+02 0.589E+01 0.140E+02 0.357E-02 0.344E-02 0.683E-02
-.529E+02 -.333E+02 -.412E+02 0.602E+02 0.445E+02 0.558E+02 -.727E+01 -.113E+02 -.146E+02 0.251E-02 -.453E-02 0.469E-02
-.254E+02 0.415E+02 0.693E+02 0.284E+02 -.524E+02 -.848E+02 -.300E+01 0.110E+02 0.155E+02 -.463E-02 -.849E-02 0.312E-03
0.175E+02 -.163E+02 0.720E+02 -.271E+02 0.251E+02 -.889E+02 0.936E+01 -.875E+01 0.169E+02 0.202E-02 -.286E-02 0.350E-02
0.330E+02 0.508E+01 -.701E+02 -.455E+02 -.104E+02 0.860E+02 0.124E+02 0.546E+01 -.158E+02 -.478E-02 -.578E-02 0.313E-02
0.315E+02 -.311E+02 0.500E+02 -.419E+02 0.394E+02 -.629E+02 0.106E+02 -.816E+01 0.128E+02 -.108E-02 -.187E-02 -.136E-02
0.232E+02 0.392E+02 -.522E+02 -.344E+02 -.488E+02 0.637E+02 0.112E+02 0.957E+01 -.116E+02 -.469E-02 -.406E-02 0.372E-02
-.617E+02 -.206E+02 -.721E+02 0.757E+02 0.259E+02 0.887E+02 -.139E+02 -.545E+01 -.166E+02 -.400E-02 -.162E-02 -.306E-02
-.484E+02 0.272E+02 0.737E+02 0.618E+02 -.336E+02 -.888E+02 -.132E+02 0.627E+01 0.151E+02 0.309E-02 -.118E-02 0.101E-03
-.142E+02 -.491E+02 -.825E+02 0.155E+02 0.625E+02 0.999E+02 -.133E+01 -.134E+02 -.174E+02 -.339E-03 0.173E-02 -.370E-02
-.285E+02 0.644E+02 0.678E+02 0.365E+02 -.798E+02 -.861E+02 -.782E+01 0.151E+02 0.185E+02 -.454E-02 -.505E-02 -.173E-02
-.102E+00 -.609E+02 0.672E+02 -.164E+01 0.740E+02 -.848E+02 0.171E+01 -.129E+02 0.178E+02 -.297E-02 -.138E-02 -.353E-02
-.130E+02 0.484E+01 -.551E+02 0.156E+02 -.167E+02 0.704E+02 -.257E+01 0.118E+02 -.152E+02 -.139E-02 -.834E-03 -.204E-02
0.428E+02 -.903E+02 0.585E+02 -.542E+02 0.106E+03 -.716E+02 0.114E+02 -.159E+02 0.131E+02 -.732E-02 -.572E-02 -.270E-02
0.355E+02 0.115E+02 -.612E+02 -.472E+02 -.165E+02 0.742E+02 0.118E+02 0.489E+01 -.130E+02 -.314E-02 -.346E-02 -.466E-02
-.862E+02 0.582E+02 0.498E+02 0.100E+03 -.690E+02 -.617E+02 -.141E+02 0.107E+02 0.120E+02 0.318E-02 -.496E-02 0.237E-02
0.210E+01 -.122E+02 0.176E+02 -.397E+01 0.154E+02 -.168E+02 0.177E+01 -.300E+01 -.777E+00 0.204E-02 -.195E-02 -.183E-03
-.152E+01 -.143E+02 0.121E+02 0.501E+01 0.162E+02 -.112E+02 -.322E+01 -.178E+01 -.967E+00 0.452E-03 -.203E-02 0.240E-02
0.108E+02 0.100E+02 -.171E+02 -.127E+02 -.135E+02 0.162E+02 0.190E+01 0.346E+01 0.945E+00 0.152E-02 -.131E-03 -.494E-02
-.706E-01 0.120E+02 -.181E+02 -.989E+00 -.163E+02 0.176E+02 0.103E+01 0.385E+01 0.670E+00 0.577E-04 0.845E-03 -.235E-02
0.613E+01 0.130E+02 -.242E+02 -.658E+01 -.171E+02 0.242E+02 0.325E+00 0.399E+01 0.190E+00 -.118E-02 0.134E-02 0.301E-03
-.137E+01 -.789E+01 0.195E+02 0.505E+01 0.984E+01 -.187E+02 -.335E+01 -.185E+01 -.990E+00 -.414E-03 -.117E-02 0.840E-03
0.746E+00 -.796E+01 -.150E+02 0.266E+00 0.118E+02 0.147E+02 -.913E+00 -.375E+01 0.322E+00 0.339E-02 -.150E-02 -.225E-02
-.614E+01 -.905E+01 0.171E+02 0.939E+01 0.114E+02 -.161E+02 -.311E+01 -.216E+01 -.114E+01 -.253E-02 -.107E-02 0.200E-02
-.697E+01 0.125E+02 -.223E+02 0.589E+01 -.161E+02 0.225E+02 0.155E+01 0.331E+01 0.477E+00 -.332E-03 -.752E-02 0.311E-02
0.489E+01 0.363E+02 -.426E+01 -.527E+01 -.415E+02 0.612E+01 0.181E+00 0.503E+01 -.196E+01 -.463E-04 -.585E-03 -.161E-04
0.446E+02 -.634E+01 -.634E+01 -.500E+02 0.661E+01 0.802E+01 0.513E+01 -.143E+00 -.179E+01 -.103E-03 -.325E-03 0.871E-03
0.684E+01 -.426E+02 0.490E+01 -.713E+01 0.479E+02 -.643E+01 0.246E+00 -.511E+01 0.164E+01 -.105E-04 0.176E-03 -.102E-02
0.115E+02 -.382E+02 0.967E+01 -.125E+02 0.435E+02 -.119E+02 0.977E+00 -.492E+01 0.220E+01 0.169E-03 0.296E-03 -.257E-03
0.202E+02 -.344E+02 0.134E+02 -.216E+02 0.390E+02 -.159E+02 0.138E+01 -.454E+01 0.254E+01 -.622E-04 0.150E-03 0.215E-03
0.430E+02 -.710E+01 -.577E+01 -.484E+02 0.745E+01 0.778E+01 0.505E+01 -.215E+00 -.206E+01 -.626E-04 -.749E-04 0.233E-03
-.107E+02 0.392E+02 0.120E+02 0.116E+02 -.443E+02 -.141E+02 -.881E+00 0.486E+01 0.217E+01 0.696E-03 -.200E-03 -.609E-04
0.438E+02 -.204E+01 -.253E+01 -.491E+02 0.188E+01 0.389E+01 0.515E+01 0.219E+00 -.151E+01 -.233E-03 -.979E-04 0.204E-03
0.133E+02 -.347E+02 0.110E+02 -.144E+02 0.402E+02 -.135E+02 0.886E+00 -.497E+01 0.250E+01 -.365E-03 -.738E-04 -.122E-03
-.161E+02 -.423E-01 0.359E+02 0.193E+02 -.355E+00 -.403E+02 -.322E+01 0.524E+00 0.428E+01 0.672E-03 0.412E-06 -.352E-03
0.312E+01 0.132E+02 0.344E+02 -.344E+01 -.164E+02 -.390E+02 0.380E+00 0.323E+01 0.440E+01 0.460E-03 -.770E-03 -.519E-03
-.131E+02 0.801E+00 -.368E+02 0.163E+02 -.621E+00 0.412E+02 -.322E+01 -.258E+00 -.432E+01 0.395E-03 -.158E-03 -.848E-03
-.178E+02 -.880E+01 -.350E+02 0.211E+02 0.100E+02 0.392E+02 -.329E+01 -.130E+01 -.411E+01 0.837E-03 0.672E-03 0.481E-04
-.172E+02 -.130E+02 -.334E+02 0.206E+02 0.150E+02 0.373E+02 -.341E+01 -.196E+01 -.377E+01 0.129E-04 0.310E-03 0.320E-03
0.493E+01 0.153E+02 0.364E+02 -.552E+01 -.184E+02 -.409E+02 0.637E+00 0.318E+01 0.432E+01 -.768E-04 -.737E-03 -.828E-03
0.172E+02 0.657E+01 -.335E+02 -.206E+02 -.783E+01 0.378E+02 0.341E+01 0.132E+01 -.413E+01 0.487E-03 -.338E-03 -.437E-03
-.196E+01 0.138E+02 0.396E+02 0.223E+01 -.169E+02 -.444E+02 -.211E+00 0.297E+01 0.459E+01 -.652E-03 -.660E-03 -.160E-03
-.176E+02 -.792E+01 -.347E+02 0.204E+02 0.921E+01 0.383E+02 -.323E+01 -.139E+01 -.385E+01 -.259E-03 -.114E-02 0.989E-03
-----------------------------------------------------------------------------------------------
0.654E+01 0.133E+02 -.469E+01 0.170E-11 -.909E-12 -.142E-13 -.648E+01 -.133E+02 0.469E+01 -.322E-02 0.185E-01 -.414E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43908 1.30461 0.14761 0.174856 0.078587 0.037848
4.06523 1.02390 5.51594 0.046134 -0.011697 -0.130000
1.11154 3.90311 1.86017 -0.066750 -0.160814 0.081313
3.59504 3.46375 3.63546 0.017952 0.007455 0.044531
1.68157 1.33091 7.48068 0.074779 0.075008 -0.207103
3.91678 0.78078 13.07967 -0.164773 0.131166 -0.081007
0.97771 3.90605 9.22048 0.153170 -0.001203 -0.353137
3.41271 3.42692 11.07330 -0.043660 0.076061 -0.050917
1.61114 6.36781 -0.05426 -0.104051 -0.125149 0.037205
4.08553 5.99151 5.33858 -0.005209 0.069040 0.013102
0.97864 8.76813 1.82723 -0.047235 -0.037823 0.094555
3.47465 8.37903 3.50029 -0.073303 0.029551 0.018360
1.42773 6.38176 7.31333 -0.050682 -0.213488 -0.077587
4.02455 5.93234 12.76519 0.180010 -0.003789 0.020239
0.89450 8.75440 9.15712 0.040003 0.138361 -0.045516
3.41056 8.31641 10.91634 -0.081287 0.043771 0.294675
1.39271 11.26741 0.02613 0.147076 -0.128494 0.074502
4.06338 10.83095 5.37430 -0.046020 -0.082261 0.112515
0.81681 13.64627 1.97983 -0.242503 0.066262 -0.046356
3.43122 13.26232 3.63427 -0.054688 0.164138 -0.169955
1.44256 11.25449 7.38321 0.081680 -0.052115 -0.042104
3.99483 10.76663 12.74813 -0.018930 -0.060938 0.022545
1.11627 13.67938 9.32894 -0.082372 0.103015 0.096035
3.61677 13.16295 11.04102 0.064371 -0.106189 -0.192984
6.43854 1.37683 0.15678 -0.165147 -0.119237 -0.039843
8.88523 1.05322 5.54926 0.000959 -0.025690 0.115809
6.03508 3.99537 1.78014 -0.018788 -0.236748 -0.019436
8.43486 3.51323 3.69570 -0.076447 -0.029897 -0.070568
6.47838 1.47486 7.38683 0.026619 -0.065857 -0.114392
8.79148 0.81405 13.00746 -0.090430 0.092639 -0.005510
5.88316 3.98539 9.18932 -0.010093 -0.093783 -0.099136
8.27312 3.51188 11.08667 -0.070235 -0.059729 0.042896
6.43158 6.44916 14.54174 -0.098350 -0.224542 -0.007227
8.93775 5.92918 5.51708 0.128175 0.077081 0.150719
5.82370 8.83661 1.64381 -0.013601 -0.105852 0.094040
8.36979 8.35914 3.68443 0.062730 0.003802 0.036856
6.41923 6.38233 7.22261 0.068455 -0.179226 0.063041
8.97304 5.92300 12.87728 0.003573 0.112366 0.082834
5.89915 8.77511 9.12446 0.168291 0.031860 0.053171
8.31540 8.33218 11.02074 0.006405 -0.044581 0.167457
6.38115 11.30859 -0.06260 0.003487 -0.088730 0.053826
8.83708 10.82297 5.52017 -0.005112 -0.039400 0.032640
5.81289 13.70036 1.87719 -0.070287 0.062215 -0.019614
8.21934 13.29593 3.74215 0.127089 0.058304 0.211050
6.43379 11.24047 7.32450 0.088642 -0.006876 -0.004191
8.78423 10.78250 12.83032 -0.114819 -0.047607 -0.079388
5.96367 13.71591 9.17192 -0.204860 0.009714 -0.055811
8.44460 13.20023 11.01565 0.135957 0.059358 0.003308
11.26327 1.36441 0.10392 -0.120661 0.179659 0.067447
13.75772 0.87906 5.54903 -0.092812 0.000505 0.011646
10.95225 3.86446 1.87539 0.107276 0.047782 0.160040
13.38695 3.41289 3.75102 -0.128066 0.125335 -0.107900
11.37284 1.54291 7.38850 -0.072234 0.076550 -0.126709
13.68669 0.87322 13.01237 -0.047602 -0.070155 0.180562
10.77112 4.02726 9.25478 0.023920 -0.079999 -0.088906
13.19835 3.60400 11.10015 -0.098468 0.007759 0.002303
11.39751 6.37072 0.04423 -0.086780 -0.015841 0.142322
13.72396 5.86138 5.58203 0.021788 0.190629 -0.178694
10.82006 8.83544 1.86479 0.292984 -0.153724 0.021745
13.25658 8.31638 3.71460 -0.208275 0.009585 -0.028197
11.28030 6.43590 7.36103 0.032543 -0.107487 -0.017453
13.84491 5.97538 12.92298 -0.120716 0.159003 -0.051855
10.75457 8.84515 9.18439 0.163347 -0.002765 0.018344
13.19273 8.36629 11.02916 0.072002 0.051266 0.141052
11.16127 11.29664 0.00037 0.115271 0.034898 -0.157865
13.70601 10.77026 5.56191 -0.173858 -0.125892 0.068888
10.56901 13.67979 1.86374 -0.044934 -0.046849 0.085199
13.01220 13.20669 3.75175 -0.006154 0.049872 -0.043990
11.27741 11.26810 7.36391 0.003959 0.000187 -0.041563
13.78048 10.83791 12.77034 -0.249980 0.086174 -0.011103
10.87243 13.73931 9.15260 -0.043710 -0.248476 -0.116677
13.36028 13.24814 11.01144 0.099823 0.344484 -0.162170
1.09731 0.43099 1.46404 -0.140485 -0.081772 0.025539
3.82864 1.97069 4.21886 0.022558 -0.069854 0.047934
1.32150 2.84963 0.63368 0.033737 -0.041327 -0.093438
3.81875 4.44959 4.90552 0.018337 0.050705 0.019334
4.51920 3.74971 2.32514 0.066101 0.034877 -0.034879
2.06629 3.59173 3.13414 -0.108133 -0.028063 -0.114272
3.20688 1.38753 6.85292 -0.168464 0.137210 -0.008389
1.69873 0.37722 8.81584 0.023606 -0.037283 -0.018003
1.24477 2.79767 8.04324 -0.046262 0.022301 0.002749
3.79496 4.38487 12.33796 -0.038137 -0.135317 -0.063911
4.41861 3.57581 9.77973 0.005766 0.083793 0.064248
1.92683 3.80636 10.52174 0.144845 0.036788 0.089509
2.94197 0.87368 -0.32615 0.033657 0.003587 -0.121161
0.48690 1.09751 13.56124 -0.128169 -0.009376 -0.158443
1.45039 5.34580 1.20624 -0.038709 0.211997 -0.125216
3.91176 6.87912 3.96199 -0.021917 -0.028328 0.020713
1.21245 7.83117 0.52107 -0.006675 0.004292 0.079247
3.70988 9.32900 4.81763 0.032189 0.048303 -0.009821
4.25378 8.86243 2.14668 0.013545 -0.014835 -0.008035
1.90900 8.34990 3.08868 0.077930 0.038166 0.196748
0.54773 5.87222 6.04589 0.144984 0.114262 -0.021997
1.30232 5.34689 8.56423 -0.077817 0.004583 -0.105714
3.77313 6.82072 11.42962 -0.065311 -0.046336 0.050769
0.82287 7.78973 7.86382 -0.074739 0.099451 0.105192
3.54970 9.28364 12.23389 -0.041573 -0.173028 -0.068850
4.36461 8.73998 9.66623 0.010369 -0.050067 -0.092013
1.88936 8.27611 10.34960 0.133475 0.014403 0.075164
3.12318 6.33780 14.06397 -0.047253 0.038349 0.089150
0.65972 6.03617 13.40086 0.178331 0.015219 0.120469
1.32167 10.26969 1.32066 -0.021718 0.053307 -0.169686
3.90690 11.76689 4.04123 0.058330 0.014290 0.012799
0.85517 12.68870 0.66010 -0.018279 0.018295 0.119500
3.72682 14.25727 4.90997 -0.039373 -0.062920 0.065066
4.24065 13.63414 2.28077 -0.048543 -0.007815 0.004820
1.84987 13.29551 3.19969 0.118478 -0.134361 0.120725
0.50540 10.86528 6.10256 0.164405 0.042006 0.020911
1.40480 10.19609 8.61490 -0.054786 -0.087879 -0.015260
4.02736 11.62830 11.34991 0.038939 -0.008500 -0.031112
0.98182 12.66406 8.07089 -0.071562 0.211429 0.281291
3.96178 13.99750 12.40918 0.048912 0.023443 0.085659
4.43705 13.66141 9.73244 -0.030359 -0.009628 0.028686
2.03754 13.23943 10.61040 0.072604 -0.137532 0.022687
0.53305 10.73213 13.45966 0.046461 -0.034093 0.055309
6.06355 0.52080 1.47535 0.050663 0.046625 0.000043
8.49920 2.00072 4.28488 0.052147 -0.040215 -0.138770
6.45183 2.92764 0.61859 -0.042096 0.241331 0.044017
8.70641 4.41550 5.01139 -0.026654 -0.058673 -0.021451
9.42832 3.72716 2.42656 -0.021501 0.069317 0.067523
6.96207 3.87968 3.11159 -0.040050 -0.045381 -0.087724
8.00760 1.26753 6.90244 0.082038 0.187095 -0.058515
5.59705 1.16900 6.04163 0.094355 -0.102178 0.083794
6.16944 0.49951 8.64413 0.122619 0.037948 -0.028799
6.30606 2.96622 7.98795 -0.076744 0.038225 0.040484
8.71219 4.40230 12.38153 0.002688 -0.064666 -0.085499
9.31283 3.59365 9.82571 0.124279 0.046894 -0.042289
6.85537 4.05795 10.48135 0.044120 0.013438 -0.083897
7.89211 0.88287 -0.35002 0.153422 0.023099 -0.111828
5.39443 1.18324 13.63263 0.106394 -0.017021 -0.005954
6.13507 5.45353 1.07869 0.000641 0.153737 -0.010214
8.82419 6.88429 4.22140 0.026469 0.010070 0.077795
6.04862 7.95470 0.27666 -0.114053 0.140569 0.122539
8.46226 9.33221 4.99915 0.059631 0.015199 -0.090703
9.30964 8.84279 2.44242 -0.262755 0.037032 0.024190
7.98762 6.25438 6.81063 0.127992 0.014442 0.025020
5.65208 6.07945 5.82209 0.000481 0.038325 -0.076973
5.92906 5.43139 8.45245 -0.110411 0.180587 -0.135731
8.76225 6.86844 11.56594 0.016404 -0.084629 -0.014673
6.10889 7.87725 7.77784 -0.033504 0.183901 0.131107
8.36714 9.29123 12.34061 -0.013156 -0.086400 -0.050540
9.24877 8.80164 9.77829 -0.033806 -0.022208 -0.064055
6.81721 8.29589 10.38646 -0.189931 0.055907 -0.123295
7.98943 6.32411 14.11439 0.080615 0.086310 0.040168
5.57740 6.09121 13.21399 -0.073496 -0.125459 -0.005250
6.24126 10.35844 1.25390 0.127423 0.033622 -0.057099
8.57495 11.79848 4.25120 0.004585 0.009779 -0.017140
6.04333 12.79957 0.52522 -0.008926 0.011646 0.089148
8.61093 14.27893 4.98507 -0.118707 -0.241085 -0.056790
9.04660 13.66536 2.40645 0.072270 0.065258 -0.041381
6.66801 13.34071 3.22740 -0.124131 -0.057761 -0.028890
7.97108 11.24417 6.82848 0.070484 -0.104258 0.107140
5.58345 10.79416 6.00024 0.046033 0.031134 0.010728
6.22143 10.29209 8.62832 -0.015678 -0.071848 0.067972
8.66281 11.66256 11.46071 0.051310 -0.203730 0.043149
6.10028 12.74160 7.86982 -0.026157 0.076296 0.139483
8.80529 14.03307 12.37012 -0.073018 -0.100258 -0.037610
9.37087 13.59774 9.74481 -0.072512 0.085845 0.014020
6.92637 13.42503 10.45394 0.008933 -0.120028 0.053912
7.87384 11.35500 14.04935 0.100256 -0.083171 0.022977
5.48453 10.74316 13.42143 0.132866 0.046611 0.124818
10.91293 0.47175 1.41250 -0.055039 0.006537 -0.074654
13.76426 1.93123 4.28944 0.021568 -0.149475 0.066876
11.19341 2.91279 0.58574 -0.028358 -0.230553 -0.215303
13.41018 4.36725 5.06495 -0.043211 -0.227838 -0.108538
14.33768 3.85649 2.49633 0.130523 0.045409 -0.080327
11.87970 3.47286 3.14995 -0.123624 -0.075487 -0.177061
12.89363 1.39033 6.84082 0.015790 0.103067 -0.016800
10.40944 1.30369 6.08159 0.021110 -0.065709 0.011466
11.10099 0.52447 8.63092 0.025093 0.027806 0.051003
11.21342 3.01211 8.06046 -0.058924 0.094001 -0.038635
13.56974 4.46025 12.43729 0.002213 -0.362668 -0.241320
14.20030 3.76941 9.81030 -0.116242 0.000617 0.097750
11.74553 4.10788 10.54626 0.095292 -0.112614 0.030725
12.76678 0.98455 -0.35962 0.296347 0.008199 -0.251262
10.30536 1.16217 13.51842 0.074714 0.009283 0.004682
11.23731 5.36371 1.31835 -0.014897 0.122734 -0.049053
13.55124 6.83053 4.28091 -0.064341 -0.160199 0.054985
10.99926 7.84491 0.58977 -0.013811 -0.046871 -0.033610
13.40139 9.27550 5.02030 0.128706 0.008584 -0.067412
14.20123 8.70333 2.44173 0.012746 -0.004299 -0.131794
11.74390 8.38565 3.12428 0.056225 0.144735 0.021845
12.83315 6.25775 6.89671 0.050171 0.027828 0.092711
10.46364 6.05064 6.02663 0.026975 0.019675 -0.067822
10.80159 5.51159 8.60525 -0.016158 0.063641 -0.017509
13.61009 6.91141 11.61116 -0.058632 -0.045176 -0.045358
10.96113 7.95690 7.83410 0.070353 0.019133 0.075366
13.28298 9.36374 12.31324 -0.055939 -0.068566 0.034398
14.14051 8.83612 9.80132 -0.051795 0.132020 0.108652
11.69276 8.33153 10.41424 -0.044656 0.097391 -0.014789
12.92670 6.36116 14.21138 0.055370 0.048642 0.029093
10.47648 6.00524 13.48340 -0.053532 -0.039687 -0.099548
11.17007 10.31626 1.30242 0.040043 0.007589 -0.029223
13.42924 11.73639 4.28931 -0.053227 0.031676 0.026822
10.61770 12.74320 0.54395 -0.174424 0.017199 0.059748
13.05662 14.22664 5.00379 -0.078891 0.130786 0.028607
14.03417 13.61648 2.56717 0.224337 0.054683 -0.115671
11.52974 13.19990 3.08885 -0.095947 -0.100774 -0.120620
12.81164 11.14370 6.86460 0.081506 -0.124240 -0.048452
10.36659 10.88710 6.06444 0.187907 -0.045239 0.027411
11.05069 10.36998 8.70435 -0.019160 -0.016796 -0.010556
13.76891 11.72365 11.36731 0.108335 -0.305579 0.160911
11.03256 12.80079 7.83096 -0.030980 0.195552 0.244599
13.56385 14.08039 12.40159 0.002248 -0.081527 0.070056
14.32255 13.87061 9.86454 0.028293 0.155959 0.066102
11.84850 13.37170 10.41172 0.175419 -0.070028 0.047978
10.27638 10.76293 13.45985 0.110022 -0.096224 0.006711
0.72561 0.49150 6.13583 -0.099293 0.147059 -0.015060
3.14378 1.73162 11.70976 0.278869 0.069279 -0.044941
3.12885 6.72162 6.73209 0.034542 -0.053417 -0.006281
3.08286 11.63462 6.69705 -0.033846 -0.394891 0.211275
3.00145 11.66499 14.00336 -0.129624 -0.115765 0.210972
7.95855 1.81328 11.70291 0.322184 0.094231 -0.196096
6.72187 8.01287 3.00192 0.101296 0.088665 0.052410
12.96486 1.86486 11.63780 0.136732 0.165712 -0.050881
12.78488 11.71524 14.03485 0.471466 -0.309171 0.683457
0.68449 14.19676 6.54340 -0.203805 -0.129031 -0.094395
2.11077 1.76857 12.08472 -0.201399 0.124636 -0.100106
3.07135 7.76598 6.38578 -0.039198 0.170687 0.113244
2.86956 12.60578 6.24448 -0.040169 0.373087 -0.041631
2.69387 12.57498 13.46994 -0.086796 0.128697 0.044462
6.94990 1.86579 12.12800 -0.312272 0.137738 -0.048229
6.91698 7.03150 2.54407 0.005981 -0.189428 0.094275
11.91035 1.82001 11.96056 -0.134983 0.059320 -0.149255
12.59393 12.66011 13.53647 -0.175361 0.513466 -0.053343
1.39015 0.40137 5.26542 -0.101081 0.126518 -0.097909
3.08199 1.07441 10.83580 0.065158 0.008642 -0.211504
3.79236 6.76340 7.60679 -0.065265 -0.077289 0.105416
3.75285 11.88105 7.52910 0.021077 -0.058486 0.155493
3.69647 12.04356 0.03544 -0.020153 -0.005839 0.151885
7.84247 1.15991 10.82909 0.043454 0.024438 -0.182136
6.03754 7.77512 3.81922 -0.000901 0.061539 0.202435
13.01183 1.26060 10.72580 0.053993 -0.120251 -0.149751
13.47739 11.99413 0.13426 -0.380699 -0.107895 -0.255719
-----------------------------------------------------------------------------------
total drift: 0.056546 0.034506 -0.000459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.5035813449 eV
energy without entropy= -1772.6876593282 energy(sigma->0) = -1772.56494067
d Force = 0.4578420E-02[ 0.208E-04, 0.914E-02] d Energy = 0.4534366E-02 0.441E-04
d Force = 0.8498672E+01[ 0.849E+01, 0.851E+01] d Ewald = 0.8498662E+01 0.103E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.5830044E-01 (-0.4706603E+01)
number of electron 1151.9999981 magnetization
augmentation part 79.3127199 magnetization
free energy = -0.177256188627E+04 energy without entropy= -0.177275162020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8539368E-01 (-0.1080968E+00)
number of electron 1151.9999983 magnetization
augmentation part 79.3063268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
0.8886
free energy = -0.177264727996E+04 energy without entropy= -0.177283754854E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1064559E-01 (-0.5049489E-02)
number of electron 1151.9999983 magnetization
augmentation part 79.3052840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
0.9864 0.9864
free energy = -0.177263663437E+04 energy without entropy= -0.177282761170E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3206895E-02 (-0.4700606E-02)
number of electron 1151.9999983 magnetization
augmentation part 79.3027306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
1.9927 0.9845 0.4318
free energy = -0.177263342747E+04 energy without entropy= -0.177282226329E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2747629E-02 (-0.2186142E-02)
number of electron 1151.9999983 magnetization
augmentation part 79.3053637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0826
2.0718 0.9157 0.9157 0.4272
free energy = -0.177263067984E+04 energy without entropy= -0.177281825604E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1208556E-03 (-0.4013717E-03)
number of electron 1151.9999983 magnetization
augmentation part 79.3050016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
2.1357 1.0501 1.0501 0.4431 0.5238
free energy = -0.177263080070E+04 energy without entropy= -0.177281756103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.8712245E-04 (-0.8136014E-04)
number of electron 1151.9999983 magnetization
augmentation part 79.3042899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
2.2528 1.2066 1.2066 0.4348 0.6600 0.6600
free energy = -0.177263071358E+04 energy without entropy= -0.177281697252E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6161474E-04 (-0.1082594E-04)
number of electron 1151.9999983 magnetization
augmentation part 79.3042999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.4549 1.5912 1.1562 0.8829 0.8829 0.4387 0.5859
free energy = -0.177263065196E+04 energy without entropy= -0.177281624312E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.5549156E-04 (-0.6996467E-05)
number of electron 1151.9999983 magnetization
augmentation part 79.3042811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.6000 1.7345 1.1725 0.9590 0.9590 0.4372 0.6399 0.6399
free energy = -0.177263059647E+04 energy without entropy= -0.177281534864E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1911714E-04 (-0.8516846E-05)
number of electron 1151.9999983 magnetization
augmentation part 79.3044685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
2.6747 1.7702 1.1788 0.7930 0.7930 0.9003 0.9003 0.4376 0.5368
free energy = -0.177263057735E+04 energy without entropy= -0.177281467068E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 11) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.1146742E-04 (-0.2040942E-05)
number of electron 1151.9999983 magnetization
augmentation part 79.3044396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1245
2.7014 1.9344 0.9223 0.9223 1.0583 1.0583 0.9808 0.4374 0.6149 0.6149
free energy = -0.177263056589E+04 energy without entropy= -0.177281422915E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 12) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.6977498E-05 (-0.1098292E-05)
number of electron 1151.9999983 magnetization
augmentation part 79.3044396 magnetization
free energy = -0.177263055891E+04 energy without entropy= -0.177281390189E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7496 2 -87.8561 3 -87.7255 4 -87.6686 5 -87.3185
6 -87.4758 7 -87.5285 8 -87.1964 9 -87.6847 10 -87.2477
11 -87.6808 12 -87.6923 13 -87.0296 14 -87.5995 15 -87.5157
16 -87.7124 17 -87.3394 18 -87.3852 19 -87.7256 20 -87.8059
21 -87.2206 22 -87.3261 23 -87.6708 24 -87.7817 25 -87.7233
26 -87.7380 27 -87.7834 28 -87.6598 29 -87.6963 30 -87.3184
31 -87.6774 32 -87.1489 33 -87.6476 34 -87.5123 35 -87.2193
36 -87.1546 37 -87.7034 38 -87.5963 39 -87.7342 40 -87.7041
41 -87.7370 42 -87.6733 43 -87.7561 44 -87.7046 45 -87.7604
46 -87.6463 47 -87.7942 48 -87.7301 49 -87.6526 50 -87.1399
51 -87.6831 52 -87.6140 53 -87.6966 54 -87.4116 55 -87.5591
56 -87.1349 57 -87.6741 58 -87.5400 59 -87.5505 60 -87.6444
61 -87.5687 62 -87.5953 63 -87.6420 64 -87.6402 65 -87.1882
66 -87.6113 67 -87.5589 68 -87.6077 69 -87.6576 70 -87.2878
71 -87.7292 72 -87.7583 73 -73.5484 74 -73.6415 75 -73.5876
76 -73.5210 77 -73.6279 78 -73.5210 79 -73.4801 80 -73.4842
81 -73.5112 82 -73.4579 83 -73.5308 84 -73.3395 85 -73.5727
86 -73.7196 87 -73.5688 88 -73.4987 89 -73.5849 90 -73.6865
91 -73.5097 92 -73.5626 93 -73.3070 94 -73.3645 95 -73.5217
96 -73.2711 97 -73.5912 98 -73.6037 99 -73.5447 100 -73.5964
101 -73.5028 102 -73.5588 103 -73.4914 104 -73.5567 105 -73.8347
106 -73.5583 107 -73.7234 108 -73.5371 109 -73.4623 110 -73.4929
111 -73.4890 112 -73.7275 113 -73.6742 114 -73.7239 115 -73.5622
116 -73.5648 117 -73.5703 118 -73.6668 119 -73.5091 120 -73.5836
121 -73.5666 122 -73.5084 123 -73.6520 124 -73.6190 125 -73.6051
126 -73.4139 127 -73.4437 128 -73.3348 129 -73.5108 130 -73.7632
131 -73.6953 132 -73.3769 133 -73.4635 134 -73.5032 135 -73.4329
136 -73.6544 137 -73.4465 138 -73.6122 139 -73.5332 140 -73.5762
141 -73.5433 142 -73.5321 143 -73.5923 144 -73.5543 145 -73.5019
146 -73.5214 147 -73.6105 148 -73.7364 149 -73.6050 150 -73.5033
151 -73.6568 152 -73.5918 153 -73.6029 154 -73.5889 155 -73.5819
156 -73.7238 157 -73.5010 158 -73.5991 159 -73.7396 160 -73.5491
161 -73.5327 162 -73.5602 163 -73.4045 164 -73.5602 165 -73.3897
166 -73.5787 167 -73.4797 168 -73.3632 169 -73.5830 170 -73.5752
171 -73.5177 172 -73.3892 173 -73.4167 174 -73.3325 175 -73.5149
176 -73.6453 177 -73.5666 178 -73.4506 179 -73.4806 180 -73.5082
181 -73.5838 182 -73.4791 183 -73.5430 184 -73.4509 185 -73.5325
186 -73.5920 187 -73.5251 188 -73.5310 189 -73.5267 190 -73.5577
191 -73.5566 192 -73.4988 193 -73.4723 194 -73.5796 195 -73.4553
196 -73.3515 197 -73.5652 198 -73.6134 199 -73.5301 200 -73.6116
201 -73.5281 202 -73.6014 203 -73.5633 204 -73.6113 205 -73.6208
206 -73.7474 207 -73.5242 208 -50.8431 209 -50.9255 210 -50.8662
211 -50.9011 212 -50.9337 213 -50.8835 214 -50.7654 215 -50.9749
216 -50.7234 217 -35.0247 218 -35.0976 219 -35.0690 220 -35.1996
221 -35.2342 222 -35.0891 223 -35.0385 224 -35.1292 225 -35.1377
226 -35.0775 227 -35.1058 228 -35.0997 229 -35.2155 230 -35.1152
231 -35.1315 232 -35.0651 233 -35.0882 234 -35.0642
E-fermi : 0.2858 XC(G=0): -8.4329 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2225 2.00000
2 -19.0712 2.00000
3 -19.0498 2.00000
4 -19.0169 2.00000
5 -19.0060 2.00000
6 -18.9760 2.00000
7 -18.9633 2.00000
8 -18.9051 2.00000
9 -18.8812 2.00000
10 -18.8655 2.00000
11 -18.8602 2.00000
12 -18.8454 2.00000
13 -18.8168 2.00000
14 -18.8116 2.00000
15 -18.7953 2.00000
16 -18.7651 2.00000
17 -18.7356 2.00000
18 -18.7159 2.00000
19 -18.7113 2.00000
20 -18.6891 2.00000
21 -18.6567 2.00000
22 -18.6388 2.00000
23 -18.6295 2.00000
24 -18.6054 2.00000
25 -18.5931 2.00000
26 -18.5696 2.00000
27 -18.5294 2.00000
28 -18.4922 2.00000
29 -18.4489 2.00000
30 -18.4261 2.00000
31 -18.4094 2.00000
32 -18.3674 2.00000
33 -18.3583 2.00000
34 -18.3261 2.00000
35 -18.3159 2.00000
36 -18.2659 2.00000
37 -18.2514 2.00000
38 -18.2217 2.00000
39 -18.2089 2.00000
40 -18.1362 2.00000
41 -18.1230 2.00000
42 -18.1031 2.00000
43 -18.0542 2.00000
44 -18.0299 2.00000
45 -18.0033 2.00000
46 -17.9742 2.00000
47 -17.9416 2.00000
48 -17.9157 2.00000
49 -17.9001 2.00000
50 -17.8921 2.00000
51 -17.8499 2.00000
52 -17.8406 2.00000
53 -17.8001 2.00000
54 -17.7928 2.00000
55 -17.7839 2.00000
56 -17.7655 2.00000
57 -17.7602 2.00000
58 -17.7376 2.00000
59 -17.7326 2.00000
60 -17.7030 2.00000
61 -17.6967 2.00000
62 -17.6632 2.00000
63 -17.6442 2.00000
64 -17.6246 2.00000
65 -17.6169 2.00000
66 -17.5981 2.00000
67 -17.5592 2.00000
68 -17.4966 2.00000
69 -17.4651 2.00000
70 -17.4591 2.00000
71 -17.4233 2.00000
72 -17.4033 2.00000
73 -17.3874 2.00000
74 -17.3862 2.00000
75 -17.3590 2.00000
76 -17.3546 2.00000
77 -17.3525 2.00000
78 -17.3380 2.00000
79 -17.3284 2.00000
80 -17.3238 2.00000
81 -17.3140 2.00000
82 -17.3087 2.00000
83 -17.3041 2.00000
84 -17.2983 2.00000
85 -17.2883 2.00000
86 -17.2834 2.00000
87 -17.2801 2.00000
88 -17.2739 2.00000
89 -17.2738 2.00000
90 -17.2628 2.00000
91 -17.2609 2.00000
92 -17.2524 2.00000
93 -17.2507 2.00000
94 -17.2478 2.00000
95 -17.2445 2.00000
96 -17.2394 2.00000
97 -17.2364 2.00000
98 -17.2328 2.00000
99 -17.2307 2.00000
100 -17.2201 2.00000
101 -17.2186 2.00000
102 -17.2079 2.00000
103 -17.2001 2.00000
104 -17.1914 2.00000
105 -17.1892 2.00000
106 -17.1850 2.00000
107 -17.1803 2.00000
108 -17.1782 2.00000
109 -17.1744 2.00000
110 -17.1729 2.00000
111 -17.1687 2.00000
112 -17.1642 2.00000
113 -17.1565 2.00000
114 -17.1539 2.00000
115 -17.1462 2.00000
116 -17.1422 2.00000
117 -17.1397 2.00000
118 -17.1323 2.00000
119 -17.1284 2.00000
120 -17.1246 2.00000
121 -17.1207 2.00000
122 -17.1182 2.00000
123 -17.1145 2.00000
124 -17.1072 2.00000
125 -17.1032 2.00000
126 -17.1028 2.00000
127 -17.0855 2.00000
128 -17.0773 2.00000
129 -17.0714 2.00000
130 -17.0646 2.00000
131 -17.0574 2.00000
132 -17.0427 2.00000
133 -17.0123 2.00000
134 -16.9854 2.00000
135 -16.9365 2.00000
136 -10.5626 2.00000
137 -10.5262 2.00000
138 -10.4740 2.00000
139 -10.4218 2.00000
140 -10.4159 2.00000
141 -10.3905 2.00000
142 -10.3711 2.00000
143 -10.3475 2.00000
144 -10.3310 2.00000
145 -9.2023 2.00000
146 -8.7640 2.00000
147 -8.7289 2.00000
148 -8.6802 2.00000
149 -8.6624 2.00000
150 -8.5537 2.00000
151 -8.5331 2.00000
152 -8.4129 2.00000
153 -8.3710 2.00000
154 -8.3324 2.00000
155 -8.3207 2.00000
156 -8.3090 2.00000
157 -8.2925 2.00000
158 -8.2242 2.00000
159 -8.1910 2.00000
160 -8.1679 2.00000
161 -8.1271 2.00000
162 -8.1073 2.00000
163 -8.0589 2.00000
164 -7.9426 2.00000
165 -7.9048 2.00000
166 -7.8868 2.00000
167 -7.8528 2.00000
168 -7.8475 2.00000
169 -7.8168 2.00000
170 -7.7562 2.00000
171 -7.7224 2.00000
172 -7.6669 2.00000
173 -7.6136 2.00000
174 -7.5595 2.00000
175 -7.4840 2.00000
176 -7.2656 2.00000
177 -7.2306 2.00000
178 -7.2071 2.00000
179 -7.1968 2.00000
180 -7.1502 2.00000
181 -7.1240 2.00000
182 -7.1021 2.00000
183 -7.0488 2.00000
184 -6.9778 2.00000
185 -6.9285 2.00000
186 -6.6502 2.00000
187 -6.6359 2.00000
188 -6.6053 2.00000
189 -6.5594 2.00000
190 -6.5011 2.00000
191 -6.4744 2.00000
192 -6.4579 2.00000
193 -6.4493 2.00000
194 -6.4205 2.00000
195 -6.4058 2.00000
196 -6.3748 2.00000
197 -6.2885 2.00000
198 -6.2666 2.00000
199 -6.2391 2.00000
200 -6.2101 2.00000
201 -6.1698 2.00000
202 -6.1180 2.00000
203 -6.0874 2.00000
204 -6.0642 2.00000
205 -6.0296 2.00000
206 -6.0217 2.00000
207 -5.9772 2.00000
208 -5.9332 2.00000
209 -5.9172 2.00000
210 -5.8864 2.00000
211 -5.7952 2.00000
212 -5.7822 2.00000
213 -5.7073 2.00000
214 -5.6992 2.00000
215 -5.6626 2.00000
216 -5.6235 2.00000
217 -5.4773 2.00000
218 -5.4650 2.00000
219 -5.4388 2.00000
220 -5.3849 2.00000
221 -5.3756 2.00000
222 -5.3692 2.00000
223 -5.3628 2.00000
224 -5.3464 2.00000
225 -5.3357 2.00000
226 -5.3173 2.00000
227 -5.3015 2.00000
228 -5.2926 2.00000
229 -5.2828 2.00000
230 -5.2764 2.00000
231 -5.2619 2.00000
232 -5.2553 2.00000
233 -5.2347 2.00000
234 -5.2191 2.00000
235 -5.2143 2.00000
236 -5.2034 2.00000
237 -5.1940 2.00000
238 -5.1887 2.00000
239 -5.1636 2.00000
240 -5.1556 2.00000
241 -5.1533 2.00000
242 -5.1440 2.00000
243 -5.1370 2.00000
244 -5.1287 2.00000
245 -5.1261 2.00000
246 -5.1232 2.00000
247 -5.1081 2.00000
248 -5.1021 2.00000
249 -5.0884 2.00000
250 -5.0821 2.00000
251 -5.0795 2.00000
252 -5.0734 2.00000
253 -5.0673 2.00000
254 -5.0539 2.00000
255 -5.0469 2.00000
256 -5.0394 2.00000
257 -5.0342 2.00000
258 -5.0240 2.00000
259 -5.0135 2.00000
260 -4.9969 2.00000
261 -4.9762 2.00000
262 -4.9700 2.00000
263 -4.9655 2.00000
264 -4.9628 2.00000
265 -4.9565 2.00000
266 -4.9368 2.00000
267 -4.9239 2.00000
268 -4.9130 2.00000
269 -4.9080 2.00000
270 -4.9003 2.00000
271 -4.8735 2.00000
272 -4.8655 2.00000
273 -4.8452 2.00000
274 -4.8265 2.00000
275 -4.8152 2.00000
276 -4.8076 2.00000
277 -4.7856 2.00000
278 -4.7699 2.00000
279 -4.7374 2.00000
280 -3.7441 2.00000
281 -3.6848 2.00000
282 -3.6446 2.00000
283 -3.6276 2.00000
284 -3.6257 2.00000
285 -3.5610 2.00000
286 -3.5238 2.00000
287 -3.5177 2.00000
288 -3.5049 2.00000
289 -3.4673 2.00000
290 -3.4255 2.00000
291 -3.4066 2.00000
292 -3.3936 2.00000
293 -3.3548 2.00000
294 -3.3432 2.00000
295 -3.3208 2.00000
296 -3.2944 2.00000
297 -3.2274 2.00000
298 -3.0623 2.00000
299 -3.0456 2.00000
300 -3.0307 2.00000
301 -3.0110 2.00000
302 -3.0050 2.00000
303 -2.9832 2.00000
304 -2.9671 2.00000
305 -2.9428 2.00000
306 -2.9388 2.00000
307 -2.9137 2.00000
308 -2.9130 2.00000
309 -2.9070 2.00000
310 -2.8910 2.00000
311 -2.8834 2.00000
312 -2.8747 2.00000
313 -2.8717 2.00000
314 -2.8627 2.00000
315 -2.8515 2.00000
316 -2.8435 2.00000
317 -2.8249 2.00000
318 -2.8073 2.00000
319 -2.8009 2.00000
320 -2.7834 2.00000
321 -2.7683 2.00000
322 -2.7480 2.00000
323 -2.7402 2.00000
324 -2.7307 2.00000
325 -2.7104 2.00000
326 -2.6943 2.00000
327 -2.6930 2.00000
328 -2.6637 2.00000
329 -2.6566 2.00000
330 -2.6465 2.00000
331 -2.6264 2.00000
332 -2.6198 2.00000
333 -2.5911 2.00000
334 -2.5828 2.00000
335 -2.5795 2.00000
336 -2.5569 2.00000
337 -2.5569 2.00000
338 -2.5446 2.00000
339 -2.5170 2.00000
340 -2.5133 2.00000
341 -2.5044 2.00000
342 -2.4992 2.00000
343 -2.4866 2.00000
344 -2.4778 2.00000
345 -2.4729 2.00000
346 -2.4513 2.00000
347 -2.4502 2.00000
348 -2.4463 2.00000
349 -2.4438 2.00000
350 -2.4164 2.00000
351 -2.4070 2.00000
352 -2.3951 2.00000
353 -2.3894 2.00000
354 -2.3807 2.00000
355 -2.3712 2.00000
356 -2.3568 2.00000
357 -2.3474 2.00000
358 -2.3435 2.00000
359 -2.3199 2.00000
360 -2.3122 2.00000
361 -2.2964 2.00000
362 -2.2744 2.00000
363 -2.2658 2.00000
364 -2.2568 2.00000
365 -2.2505 2.00000
366 -2.2358 2.00000
367 -2.2124 2.00000
368 -2.1947 2.00000
369 -2.1825 2.00000
370 -2.1706 2.00000
371 -2.1557 2.00000
372 -2.1383 2.00000
373 -2.1253 2.00000
374 -2.1165 2.00000
375 -2.1084 2.00000
376 -2.0977 2.00000
377 -2.0844 2.00000
378 -2.0822 2.00000
379 -2.0660 2.00000
380 -2.0512 2.00000
381 -2.0436 2.00000
382 -2.0412 2.00000
383 -2.0304 2.00000
384 -2.0226 2.00000
385 -2.0104 2.00000
386 -2.0010 2.00000
387 -1.9942 2.00000
388 -1.9852 2.00000
389 -1.9749 2.00000
390 -1.9726 2.00000
391 -1.9597 2.00000
392 -1.9570 2.00000
393 -1.9398 2.00000
394 -1.9326 2.00000
395 -1.9130 2.00000
396 -1.9013 2.00000
397 -1.8919 2.00000
398 -1.8821 2.00000
399 -1.8785 2.00000
400 -1.8734 2.00000
401 -1.8606 2.00000
402 -1.8514 2.00000
403 -1.8458 2.00000
404 -1.8290 2.00000
405 -1.8246 2.00000
406 -1.8144 2.00000
407 -1.8059 2.00000
408 -1.7976 2.00000
409 -1.7845 2.00000
410 -1.7803 2.00000
411 -1.7736 2.00000
412 -1.7641 2.00000
413 -1.7501 2.00000
414 -1.7389 2.00000
415 -1.7330 2.00000
416 -1.7216 2.00000
417 -1.7092 2.00000
418 -1.7001 2.00000
419 -1.6932 2.00000
420 -1.6877 2.00000
421 -1.6741 2.00000
422 -1.6599 2.00000
423 -1.6572 2.00000
424 -1.6550 2.00000
425 -1.6446 2.00000
426 -1.6358 2.00000
427 -1.6128 2.00000
428 -1.6087 2.00000
429 -1.5984 2.00000
430 -1.5817 2.00000
431 -1.5789 2.00000
432 -1.5692 2.00000
433 -1.5644 2.00000
434 -1.5633 2.00000
435 -1.5556 2.00000
436 -1.5388 2.00000
437 -1.5252 2.00000
438 -1.5050 2.00000
439 -1.4995 2.00000
440 -1.4837 2.00000
441 -1.4705 2.00000
442 -1.4632 2.00000
443 -1.4387 2.00000
444 -1.4341 2.00000
445 -1.4149 2.00000
446 -1.4023 2.00000
447 -1.3919 2.00000
448 -1.3816 2.00000
449 -1.3721 2.00000
450 -1.3674 2.00000
451 -1.3597 2.00000
452 -1.3487 2.00000
453 -1.3328 2.00000
454 -1.3295 2.00000
455 -1.3218 2.00000
456 -1.3078 2.00000
457 -1.3029 2.00000
458 -1.3000 2.00000
459 -1.2834 2.00000
460 -1.2739 2.00000
461 -1.2617 2.00000
462 -1.2433 2.00000
463 -1.2321 2.00000
464 -1.2147 2.00000
465 -1.2108 2.00000
466 -1.2078 2.00000
467 -1.1958 2.00000
468 -1.1820 2.00000
469 -1.1749 2.00000
470 -1.1651 2.00000
471 -1.1413 2.00000
472 -1.1256 2.00000
473 -1.1131 2.00000
474 -1.0995 2.00000
475 -1.0876 2.00000
476 -1.0792 2.00000
477 -1.0669 2.00000
478 -1.0444 2.00000
479 -1.0349 2.00000
480 -1.0059 2.00000
481 -1.0012 2.00000
482 -0.9959 2.00000
483 -0.9815 2.00000
484 -0.9658 2.00000
485 -0.9543 2.00000
486 -0.9407 2.00000
487 -0.9317 2.00000
488 -0.9252 2.00000
489 -0.9090 2.00000
490 -0.8996 2.00000
491 -0.8930 2.00000
492 -0.8832 2.00000
493 -0.8728 2.00000
494 -0.8550 2.00000
495 -0.8457 2.00000
496 -0.8363 2.00000
497 -0.8281 2.00000
498 -0.8175 2.00000
499 -0.8105 2.00000
500 -0.8089 2.00000
501 -0.7909 2.00000
502 -0.7823 2.00000
503 -0.7746 2.00000
504 -0.7635 2.00000
505 -0.7463 2.00000
506 -0.7369 2.00000
507 -0.7297 2.00000
508 -0.7235 2.00000
509 -0.7133 2.00000
510 -0.7106 2.00000
511 -0.7042 2.00000
512 -0.6957 2.00000
513 -0.6826 2.00000
514 -0.6763 2.00000
515 -0.6677 2.00000
516 -0.6590 2.00000
517 -0.6477 2.00000
518 -0.6351 2.00000
519 -0.6192 2.00000
520 -0.6103 2.00000
521 -0.6043 2.00000
522 -0.5935 2.00000
523 -0.5858 2.00000
524 -0.5754 2.00000
525 -0.5683 2.00000
526 -0.5582 2.00000
527 -0.5439 2.00000
528 -0.5333 2.00000
529 -0.5264 2.00000
530 -0.5111 2.00000
531 -0.5056 2.00000
532 -0.4824 2.00000
533 -0.4665 2.00000
534 -0.4500 2.00000
535 -0.4359 2.00000
536 -0.4305 2.00001
537 -0.4263 2.00001
538 -0.4183 2.00001
539 -0.4080 2.00001
540 -0.3871 2.00002
541 -0.3735 2.00003
542 -0.3681 2.00004
543 -0.3610 2.00005
544 -0.3513 2.00006
545 -0.3322 2.00011
546 -0.3237 2.00014
547 -0.3132 2.00019
548 -0.3104 2.00021
549 -0.2915 2.00035
550 -0.2784 2.00049
551 -0.2693 2.00062
552 -0.2595 2.00079
553 -0.2383 2.00133
554 -0.2309 2.00158
555 -0.2250 2.00181
556 -0.2151 2.00227
557 -0.2000 2.00316
558 -0.1789 2.00491
559 -0.1673 2.00618
560 -0.1462 2.00921
561 -0.1303 2.01222
562 -0.1145 2.01590
563 -0.1064 2.01810
564 -0.1012 2.01959
565 -0.0763 2.02806
566 -0.0512 2.03839
567 -0.0337 2.04636
568 0.0183 2.06757
569 0.0382 2.07086
570 0.0743 2.06022
571 0.0903 2.04526
572 0.1092 2.01673
573 0.1140 2.00739
574 0.1374 1.94731
575 0.1508 1.90177
576 0.1978 1.67067
577 5.6848 0.00000
578 6.6694 0.00000
579 6.7111 0.00000
580 6.7327 0.00000
581 6.7534 0.00000
582 6.8265 0.00000
583 6.8602 0.00000
584 7.3090 0.00000
585 7.3715 0.00000
586 7.4114 0.00000
587 7.4510 0.00000
588 7.4566 0.00000
589 7.4752 0.00000
590 7.4898 0.00000
591 7.5122 0.00000
592 7.5297 0.00000
593 7.5684 0.00000
594 7.6079 0.00000
595 7.6405 0.00000
596 7.9102 0.00000
597 7.9565 0.00000
598 7.9702 0.00000
599 8.0149 0.00000
600 8.0316 0.00000
601 8.0603 0.00000
602 8.0624 0.00000
603 8.1223 0.00000
604 8.1598 0.00000
605 8.1825 0.00000
606 8.2222 0.00000
607 8.2411 0.00000
608 8.2753 0.00000
609 8.3197 0.00000
610 8.3311 0.00000
611 8.3593 0.00000
612 8.3708 0.00000
613 8.4011 0.00000
614 8.4084 0.00000
615 8.4430 0.00000
616 8.4736 0.00000
617 8.4854 0.00000
618 8.5337 0.00000
619 8.5648 0.00000
620 8.5774 0.00000
621 8.5903 0.00000
622 8.6174 0.00000
623 8.6364 0.00000
624 8.6502 0.00000
625 8.6696 0.00000
626 8.6968 0.00000
627 8.7182 0.00000
628 8.7394 0.00000
629 8.7563 0.00000
630 8.7617 0.00000
631 8.7905 0.00000
632 8.8030 0.00000
633 8.8152 0.00000
634 8.8531 0.00000
635 8.8973 0.00000
636 8.9279 0.00000
637 8.9288 0.00000
638 8.9456 0.00000
639 8.9832 0.00000
640 8.9940 0.00000
641 9.0189 0.00000
642 9.0263 0.00000
643 9.0405 0.00000
644 9.0621 0.00000
645 9.0700 0.00000
646 9.0892 0.00000
647 9.1043 0.00000
648 9.1234 0.00000
649 9.1277 0.00000
650 9.1497 0.00000
651 9.1812 0.00000
652 9.2055 0.00000
653 9.2102 0.00000
654 9.2239 0.00000
655 9.2411 0.00000
656 9.2530 0.00000
657 9.2682 0.00000
658 9.2787 0.00000
659 9.3076 0.00000
660 9.3172 0.00000
661 9.3237 0.00000
662 9.3429 0.00000
663 9.3568 0.00000
664 9.3685 0.00000
665 9.3757 0.00000
666 9.3969 0.00000
667 9.4208 0.00000
668 9.4318 0.00000
669 9.4450 0.00000
670 9.4540 0.00000
671 9.4662 0.00000
672 9.4967 0.00000
673 9.5008 0.00000
674 9.5187 0.00000
675 9.5375 0.00000
676 9.5391 0.00000
677 9.5621 0.00000
678 9.5819 0.00000
679 9.5878 0.00000
680 9.6057 0.00000
681 9.6096 0.00000
682 9.6316 0.00000
683 9.6384 0.00000
684 9.6445 0.00000
685 9.6680 0.00000
686 9.6815 0.00000
687 9.6991 0.00000
688 9.7079 0.00000
689 9.7144 0.00000
690 9.7259 0.00000
691 9.7428 0.00000
692 9.7484 0.00000
693 9.7538 0.00000
694 9.7705 0.00000
695 9.7998 0.00000
696 9.8083 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.904 26.379 0.001 -0.003 -0.000 0.002 -0.006 -0.000
26.379 36.812 0.002 -0.004 -0.000 0.003 -0.008 -0.001
0.001 0.002 4.236 -0.000 0.000 7.899 -0.001 0.000
-0.003 -0.004 -0.000 4.236 -0.000 -0.001 7.899 -0.000
-0.000 -0.000 0.000 -0.000 4.236 0.000 -0.000 7.898
0.002 0.003 7.899 -0.001 0.000 14.737 -0.001 0.001
-0.006 -0.008 -0.001 7.899 -0.000 -0.001 14.737 -0.000
-0.000 -0.001 0.000 -0.000 7.898 0.001 -0.000 14.736
total augmentation occupancy for first ion, spin component: 1
13.206 -6.989 0.124 0.230 0.152 -0.046 -0.093 -0.061
-6.989 3.830 -0.086 -0.128 -0.097 0.029 0.052 0.036
0.124 -0.086 6.047 0.064 -0.353 -1.991 -0.022 0.137
0.230 -0.128 0.064 6.421 -0.083 -0.022 -2.144 0.026
0.152 -0.097 -0.353 -0.083 5.739 0.136 0.026 -1.873
-0.046 0.029 -1.991 -0.022 0.136 0.676 0.008 -0.052
-0.093 0.052 -0.022 -2.144 0.026 0.008 0.735 -0.009
-0.061 0.036 0.137 0.026 -1.873 -0.052 -0.009 0.631
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13806.07490-13485.10567-11119.62421 177.23798 357.84196 174.19755
Hartree 9402.37835 9515.19406 10067.78215 84.17441 169.54628 68.10394
E(xc) -5309.10829 -5308.38517 -5305.48700 0.21898 0.29722 0.13217
Local -12418.93868-12813.70127-15524.00943 -254.85558 -500.79617 -225.06401
n-local -1144.05173 -1147.64128 -1060.72029 2.41651 3.50565 2.05617
augment 587.51116 586.38831 567.04573 -0.53095 -1.74332 -1.11285
Kinetic 21250.89331 21208.20983 20847.76163 -8.98536 -39.89952 -23.39750
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7447814 -16.3951870 -98.6054155 -0.3240292 -11.2479086 -5.0845220
in kB -4.3864853 -8.2240188 -49.4616374 -0.1625369 -5.6420834 -2.5504561
external PRESSURE = -20.6907138 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.199E+01 -.218E+02 0.145E+02 -.178E+01 0.214E+02 -.132E+02 -.258E+00 0.203E+00 -.131E+01 -.463E-03 0.379E-02 0.294E-02
0.116E+02 -.394E+01 -.577E+01 -.114E+02 0.580E+01 0.611E+01 -.295E+00 -.178E+01 -.131E+00 0.233E-02 0.131E-02 -.348E-02
0.115E+02 -.577E+01 0.880E+01 -.107E+02 0.535E+01 -.776E+01 -.605E+00 0.441E+00 -.126E+01 -.428E-02 0.117E-02 0.718E-03
0.703E+01 -.125E+01 -.535E+01 -.813E+01 0.142E+01 0.582E+01 0.114E+01 -.121E-01 -.403E+00 -.131E-02 -.793E-03 -.387E-02
0.413E+02 -.169E+02 0.415E+02 -.432E+02 0.142E+02 -.441E+02 0.197E+01 0.271E+01 0.253E+01 -.554E-03 0.163E-04 -.210E-02
0.532E+01 -.505E+02 0.386E+02 -.782E+01 0.535E+02 -.422E+02 0.230E+01 -.280E+01 0.356E+01 -.179E-03 0.768E-03 0.185E-02
0.122E+02 0.132E+02 0.134E+02 -.109E+02 -.120E+02 -.120E+02 -.127E+01 -.129E+01 -.139E+01 -.882E-03 0.104E-03 0.898E-03
-.142E+02 0.535E+02 -.224E+02 0.117E+02 -.568E+02 0.240E+02 0.271E+01 0.343E+01 -.154E+01 -.154E-03 -.817E-03 0.323E-02
-.555E+01 0.788E+01 -.303E+01 0.419E+01 -.781E+01 0.233E+01 0.131E+01 -.180E+00 0.651E+00 -.435E-02 -.232E-02 0.297E-02
0.571E+02 0.238E+01 -.453E+02 -.584E+02 -.111E+01 0.483E+02 0.122E+01 -.117E+01 -.311E+01 -.117E-02 -.381E-02 -.320E-02
0.172E+02 -.637E+00 0.577E+01 -.161E+02 0.738E+00 -.514E+01 -.119E+01 -.355E-01 -.556E+00 -.575E-02 -.382E-02 -.465E-03
0.751E+01 -.312E+01 -.800E+01 -.845E+01 0.227E+01 0.705E+01 0.102E+01 0.890E+00 0.951E+00 -.528E-02 -.240E-02 -.755E-03
-.647E+02 0.136E+02 0.234E+02 0.671E+02 -.126E+02 -.249E+02 -.252E+01 -.110E+01 0.152E+01 -.355E-02 -.286E-03 -.324E-02
0.144E+02 0.149E+02 -.425E+01 -.133E+02 -.153E+02 0.358E+01 -.112E+01 0.268E+00 0.656E+00 -.149E-02 -.106E-02 0.322E-02
-.181E+01 0.166E+00 0.380E+00 0.204E+01 -.549E+00 -.132E+01 -.197E+00 0.559E+00 0.939E+00 -.225E-02 0.106E-02 0.811E-03
0.118E+02 -.325E+01 -.134E+01 -.119E+02 0.226E+01 0.138E+01 0.171E+00 0.860E+00 -.110E+00 -.678E-03 0.203E-03 0.202E-02
-.394E+02 0.136E+02 0.200E+02 0.441E+02 -.126E+02 -.214E+02 -.484E+01 -.112E+01 0.138E+01 -.164E-02 -.116E-02 0.637E-03
0.383E+02 0.775E+01 -.396E+02 -.411E+02 -.459E+01 0.426E+02 0.272E+01 -.317E+01 -.298E+01 -.792E-03 0.191E-02 0.432E-03
-.463E+01 0.983E+01 -.110E+02 0.332E+01 -.854E+01 0.993E+01 0.143E+01 -.127E+01 0.125E+01 -.103E-02 0.240E-02 0.318E-03
0.252E+02 -.324E+01 -.161E+02 -.235E+02 0.179E+01 0.137E+02 -.171E+01 0.141E+01 0.232E+01 -.240E-03 0.312E-02 -.954E-03
-.456E+02 0.117E+02 0.266E+02 0.502E+02 -.107E+02 -.277E+02 -.467E+01 -.866E+00 0.126E+01 -.268E-02 -.797E-04 -.876E-03
0.443E+02 0.102E+02 -.423E+02 -.463E+02 -.681E+01 0.444E+02 0.202E+01 -.351E+01 -.197E+01 -.991E-03 0.752E-03 -.419E-03
-.455E+00 -.331E+01 -.119E+01 -.560E+00 0.431E+01 0.309E+00 0.115E+01 -.955E+00 0.999E+00 -.141E-03 -.125E-02 0.514E-03
0.117E+02 -.119E+02 -.541E+01 -.106E+02 0.984E+01 0.416E+01 -.109E+01 0.213E+01 0.112E+01 0.937E-03 0.667E-03 0.140E-02
0.377E+01 -.278E+02 0.181E+02 -.297E+01 0.267E+02 -.166E+02 -.919E+00 0.109E+01 -.141E+01 0.433E-03 0.275E-02 0.282E-02
-.168E+02 -.199E+01 0.247E+01 0.156E+02 0.243E+01 -.152E+01 0.113E+01 -.513E+00 -.991E+00 0.122E-02 0.201E-02 -.319E-02
0.473E+01 -.266E+01 0.140E+02 -.466E+01 0.194E+01 -.135E+02 -.225E-02 0.615E+00 -.513E+00 0.210E-02 -.264E-02 0.106E-02
-.413E+01 0.634E+01 0.897E+01 0.405E+01 -.568E+01 -.809E+01 -.203E-01 -.603E+00 -.887E+00 0.406E-02 -.222E-02 -.330E-02
0.909E+01 -.142E+02 -.387E+01 -.768E+01 0.137E+02 0.428E+01 -.144E+01 0.307E+00 -.301E+00 0.305E-02 -.736E-03 -.281E-02
-.724E+00 -.526E+02 0.509E+02 -.194E+01 0.547E+02 -.535E+02 0.261E+01 -.196E+01 0.234E+01 0.167E-03 0.191E-02 0.303E-02
0.163E+02 0.645E+01 -.391E+01 -.152E+02 -.657E+01 0.452E+01 -.108E+01 0.822E-01 -.449E+00 0.117E-02 -.171E-02 -.790E-03
-.662E+01 0.605E+02 -.244E+02 0.514E+01 -.640E+02 0.257E+02 0.164E+01 0.363E+01 -.126E+01 0.121E-02 0.508E-03 0.222E-02
-.707E+01 0.624E+01 -.767E+01 0.667E+01 -.603E+01 0.624E+01 0.266E+00 -.142E+00 0.144E+01 0.245E-02 -.451E-02 0.288E-03
0.953E+01 0.327E+01 -.328E+01 -.747E+01 -.338E+01 0.207E+01 -.207E+01 0.962E-01 0.113E+01 0.357E-02 -.548E-02 -.211E-02
-.247E+02 0.644E+01 -.365E+02 0.273E+02 -.851E+01 0.399E+02 -.264E+01 0.213E+01 -.326E+01 0.561E-03 -.504E-03 -.316E-02
0.454E+02 -.138E+02 0.256E+02 -.494E+02 0.119E+02 -.273E+02 0.414E+01 0.191E+01 0.175E+01 0.758E-02 0.795E-03 -.906E-03
-.172E+01 0.116E+02 -.683E+01 0.106E+01 -.114E+02 0.581E+01 0.523E+00 -.977E-01 0.104E+01 0.234E-02 -.165E-02 -.510E-03
-.103E+02 0.108E+02 -.483E+01 0.100E+02 -.115E+02 0.495E+01 0.143E+00 0.677E+00 -.153E+00 0.353E-02 -.425E-03 0.464E-02
0.686E+01 0.225E+01 -.440E+00 -.675E+01 -.203E+01 0.286E+00 -.426E-01 -.126E+00 0.106E+00 0.134E-02 0.106E-02 0.126E-02
0.217E+01 0.768E+01 -.298E+01 -.149E+01 -.762E+01 0.287E+01 -.671E+00 -.145E+00 0.727E-02 0.206E-02 -.672E-03 0.110E-02
0.616E+01 -.344E+01 -.352E+01 -.518E+01 0.186E+01 0.348E+01 -.883E+00 0.153E+01 0.211E+00 0.400E-03 0.195E-02 -.857E-03
-.890E+01 0.789E+01 0.106E+02 0.811E+01 -.777E+01 -.101E+02 0.824E+00 -.287E+00 -.536E+00 0.384E-02 0.186E-02 0.184E-03
-.831E+01 0.138E+02 -.473E+00 0.662E+01 -.114E+02 0.741E+00 0.164E+01 -.247E+01 -.171E+00 0.798E-03 0.399E-02 0.646E-03
0.139E+02 -.881E+00 -.151E+02 -.119E+02 0.553E+00 0.136E+02 -.196E+01 0.415E+00 0.140E+01 0.194E-02 0.359E-02 0.177E-02
0.147E+02 -.172E+01 0.824E+00 -.131E+02 0.131E+01 -.990E+00 -.173E+01 0.457E+00 0.413E+00 0.248E-02 0.234E-02 0.572E-03
-.133E+02 0.964E+01 -.145E+01 0.132E+02 -.970E+01 0.170E+01 -.305E-01 -.635E-01 -.231E+00 0.124E-02 -.128E-02 -.348E-03
-.903E+01 0.302E+00 -.133E+01 0.796E+01 0.124E+01 0.106E+01 0.103E+01 -.159E+01 0.302E+00 0.121E-02 0.663E-03 -.407E-03
0.301E+01 -.135E+02 0.205E+01 -.159E+01 0.128E+02 -.172E+01 -.141E+01 0.777E+00 -.467E+00 -.155E-03 0.982E-04 -.143E-02
-.280E+01 -.163E+02 0.137E+02 0.367E+01 0.165E+02 -.128E+02 -.904E+00 -.483E+00 -.102E+01 -.708E-04 0.612E-02 0.514E-02
-.608E+02 -.902E+01 -.218E+02 0.643E+02 0.760E+01 0.233E+02 -.364E+01 0.149E+01 -.133E+01 -.403E-02 0.386E-02 -.465E-02
-.267E+01 -.887E+01 0.792E+01 0.310E+01 0.817E+01 -.768E+01 -.425E+00 0.701E+00 -.335E+00 0.202E-02 0.193E-02 0.189E-02
-.172E+02 0.723E+01 0.179E+01 0.161E+02 -.703E+01 -.959E+00 0.113E+01 -.282E+00 -.831E+00 -.306E-02 0.271E-02 -.417E-02
-.428E+01 -.816E+01 -.209E+01 0.568E+01 0.809E+01 0.252E+01 -.138E+01 -.273E-01 -.441E+00 -.183E-02 0.397E-04 -.485E-02
-.562E+01 -.602E+02 0.455E+02 0.311E+01 0.618E+02 -.477E+02 0.236E+01 -.153E+01 0.225E+01 0.187E-04 0.219E-02 0.387E-02
0.477E+01 0.161E+02 -.372E+01 -.396E+01 -.157E+02 0.470E+01 -.775E+00 -.549E+00 -.932E+00 -.219E-03 -.550E-03 -.198E-02
-.188E+02 0.582E+02 -.199E+02 0.169E+02 -.618E+02 0.215E+02 0.201E+01 0.364E+01 -.158E+01 -.603E-03 0.193E-02 0.369E-02
-.785E+01 0.542E+01 -.249E+01 0.739E+01 -.494E+01 0.227E+01 0.330E+00 -.405E+00 0.315E-01 0.170E-02 -.252E-02 0.500E-02
-.620E+01 0.511E+01 -.327E+01 0.799E+01 -.618E+01 0.256E+01 -.171E+01 0.117E+01 0.695E+00 -.356E-02 -.151E-02 -.741E-02
-.913E+00 -.278E+01 0.850E+01 0.966E+00 0.261E+01 -.824E+01 -.125E+00 0.255E+00 -.301E+00 0.477E-02 -.545E-02 0.301E-04
-.118E+02 0.262E+01 0.833E+01 0.112E+02 -.298E+01 -.788E+01 0.614E+00 0.345E+00 -.451E+00 -.185E-02 -.342E-02 -.199E-02
-.232E+02 0.711E+00 -.102E+02 0.216E+02 -.145E+01 0.891E+01 0.161E+01 0.904E+00 0.132E+01 0.224E-02 0.600E-03 -.345E-02
-.185E+01 0.457E+01 -.551E+01 0.238E+01 -.577E+01 0.540E+01 -.620E+00 0.939E+00 0.114E-01 -.194E-02 0.518E-03 0.667E-02
-.324E+01 -.117E+01 -.461E+01 0.328E+01 0.125E+01 0.460E+01 0.349E-01 -.331E-01 -.267E-01 0.116E-02 0.927E-03 -.967E-03
0.157E+01 0.745E+01 -.950E+01 -.926E+00 -.688E+01 0.936E+01 -.756E+00 -.469E+00 0.193E+00 -.127E-02 -.110E-02 0.227E-02
-.521E+02 0.175E+02 0.181E+02 0.567E+02 -.157E+02 -.197E+02 -.440E+01 -.169E+01 0.159E+01 0.109E-02 -.269E-02 0.193E-02
-.196E+02 0.322E+01 0.586E+01 0.189E+02 -.330E+01 -.549E+01 0.818E+00 0.212E-01 -.319E+00 -.310E-02 -.223E-02 -.178E-02
-.169E+02 -.136E+01 -.290E+01 0.157E+02 0.129E+01 0.231E+01 0.126E+01 0.156E+00 0.553E+00 0.322E-03 0.330E-02 0.240E-02
0.429E+01 0.135E+01 -.284E+01 -.285E+01 -.514E+00 0.320E+01 -.144E+01 -.743E+00 -.360E+00 -.124E-02 0.340E-03 0.466E-03
0.582E+00 -.259E+01 -.176E+01 0.528E+00 0.290E+01 0.183E+01 -.112E+01 -.226E+00 0.128E+00 0.425E-03 -.147E-03 -.182E-02
0.234E+02 0.587E+00 -.360E+02 -.259E+02 0.113E+01 0.395E+02 0.219E+01 -.168E+01 -.343E+01 -.586E-03 -.229E-02 0.146E-02
-.937E+01 -.121E+02 -.811E+01 0.845E+01 0.123E+02 0.702E+01 0.861E+00 -.138E+00 0.121E+01 -.861E-03 -.543E-03 -.309E-02
0.137E+02 0.787E+00 0.358E+01 -.118E+02 -.557E+00 -.386E+01 -.175E+01 0.483E-02 0.168E+00 -.685E-03 -.101E-02 -.262E-03
0.134E+02 -.692E+02 -.711E+02 -.148E+02 0.829E+02 0.879E+02 0.140E+01 -.136E+02 -.169E+02 -.702E-03 0.736E-02 0.161E-02
0.175E+02 0.236E+02 0.511E+02 -.174E+02 -.353E+02 -.660E+02 -.248E-01 0.116E+02 0.149E+02 0.638E-03 0.260E-02 -.601E-02
-.296E+01 -.531E+02 0.812E+02 0.468E+01 0.646E+02 -.959E+02 -.171E+01 -.113E+02 0.148E+02 -.312E-02 0.549E-02 0.594E-02
0.382E+02 0.334E+02 -.105E+03 -.391E+02 -.448E+02 0.123E+03 0.895E+00 0.114E+02 -.173E+02 -.137E-02 -.525E-02 -.740E-02
0.596E+02 -.197E+01 0.774E+02 -.722E+02 0.299E+01 -.926E+02 0.125E+02 -.103E+01 0.153E+02 -.163E-02 -.297E-02 -.140E-02
0.551E+02 0.109E+02 -.791E+02 -.678E+02 -.144E+02 0.952E+02 0.127E+02 0.342E+01 -.161E+02 -.589E-02 0.813E-03 -.414E-02
-.556E+01 -.641E+02 -.595E+02 0.180E+02 0.728E+02 0.746E+02 -.124E+02 -.857E+01 -.152E+02 0.333E-02 -.810E-03 -.433E-02
-.268E+02 -.723E+02 -.451E+02 0.391E+02 0.834E+02 0.598E+02 -.123E+02 -.110E+02 -.148E+02 0.689E-03 -.172E-02 0.594E-03
0.255E+02 -.257E+02 0.783E+02 -.292E+02 0.333E+02 -.906E+02 0.368E+01 -.763E+01 0.122E+02 -.138E-02 0.294E-03 -.301E-02
-.234E+01 0.939E+02 -.755E+02 0.521E+01 -.107E+03 0.920E+02 -.288E+01 0.133E+02 -.165E+02 -.116E-02 -.499E-03 0.584E-02
0.492E+02 0.369E+02 0.449E+02 -.598E+02 -.427E+02 -.578E+02 0.105E+02 0.581E+01 0.129E+02 0.734E-03 -.248E-02 0.186E-02
0.402E+02 -.661E+01 -.734E+02 -.509E+02 0.126E+02 0.896E+02 0.106E+02 -.591E+01 -.163E+02 -.946E-03 -.837E-03 0.480E-02
-.418E+02 -.942E+01 -.423E+02 0.536E+02 0.244E+01 0.587E+02 -.117E+02 0.698E+01 -.166E+02 0.485E-03 0.370E-02 0.320E-02
-.235E+02 -.378E+02 0.910E+02 0.347E+02 0.379E+02 -.105E+03 -.110E+02 -.130E+00 0.144E+02 0.149E-02 0.368E-02 0.633E-02
-.684E+01 -.216E+02 -.503E+02 0.105E+02 0.307E+02 0.629E+02 -.374E+01 -.922E+01 -.125E+02 -.705E-02 -.344E-02 0.298E-02
0.142E+02 0.638E+02 0.552E+02 -.928E+01 -.778E+02 -.722E+02 -.490E+01 0.139E+02 0.170E+02 -.544E-02 -.694E-02 -.321E-02
0.222E+02 -.420E+02 0.662E+02 -.255E+02 0.534E+02 -.815E+02 0.331E+01 -.113E+02 0.154E+02 -.751E-02 -.519E-02 0.834E-03
0.336E+02 0.202E+02 -.834E+02 -.355E+02 -.306E+02 0.978E+02 0.196E+01 0.105E+02 -.143E+02 -.471E-02 0.597E-03 0.166E-03
0.451E+02 -.416E+02 0.768E+02 -.593E+02 0.516E+02 -.939E+02 0.142E+02 -.101E+02 0.172E+02 -.595E-02 -.193E-02 -.243E-02
0.600E+02 0.383E+02 -.892E+02 -.740E+02 -.472E+02 0.107E+03 0.139E+02 0.898E+01 -.174E+02 -.108E-01 -.496E-02 -.385E-02
-.954E+02 0.547E+02 0.695E+02 0.110E+03 -.645E+02 -.859E+02 -.145E+02 0.987E+01 0.163E+02 -.841E-02 -.276E-02 -.934E-02
-.312E+02 -.193E+02 -.253E+02 0.356E+02 0.293E+02 0.370E+02 -.452E+01 -.982E+01 -.119E+02 -.221E-02 0.134E-02 -.469E-03
0.667E+01 0.574E+02 0.724E+02 -.447E+01 -.701E+02 -.896E+02 -.229E+01 0.128E+02 0.172E+02 -.108E-02 0.527E-03 0.362E-02
0.318E+02 -.200E+02 0.760E+02 -.453E+02 0.276E+02 -.921E+02 0.134E+02 -.757E+01 0.161E+02 -.522E-02 0.137E-02 -.312E-02
0.507E+02 0.246E+02 -.902E+02 -.567E+02 -.349E+02 0.106E+03 0.604E+01 0.103E+02 -.158E+02 -.186E-02 0.368E-03 0.154E-02
0.598E+02 -.263E+02 0.703E+02 -.723E+02 0.342E+02 -.845E+02 0.123E+02 -.798E+01 0.142E+02 -.218E-03 0.186E-02 0.304E-02
0.436E+02 0.449E+02 -.605E+02 -.549E+02 -.556E+02 0.733E+02 0.113E+02 0.107E+02 -.127E+02 -.248E-02 0.566E-03 0.319E-02
-.288E+02 -.148E+02 -.640E+02 0.415E+02 0.222E+02 0.777E+02 -.127E+02 -.732E+01 -.136E+02 -.485E-02 -.292E-02 0.315E-02
-.418E+02 0.354E+02 0.672E+02 0.547E+02 -.411E+02 -.838E+02 -.129E+02 0.580E+01 0.166E+02 -.426E-02 -.362E-03 0.807E-02
-.201E+02 -.407E+02 -.471E+02 0.256E+02 0.521E+02 0.625E+02 -.560E+01 -.115E+02 -.153E+02 -.603E-02 -.371E-02 0.591E-03
-.475E+01 0.667E+02 0.516E+02 0.115E+02 -.794E+02 -.697E+02 -.673E+01 0.126E+02 0.182E+02 -.161E-02 0.368E-02 0.412E-04
0.305E+02 -.101E+02 0.616E+02 -.392E+02 0.181E+02 -.759E+02 0.875E+01 -.801E+01 0.143E+02 -.679E-03 0.737E-03 0.220E-03
0.126E+02 0.251E+02 -.649E+02 -.129E+02 -.349E+02 0.775E+02 0.223E+00 0.970E+01 -.125E+02 0.228E-02 0.328E-02 -.246E-02
0.710E+02 -.250E+02 0.768E+02 -.862E+02 0.315E+02 -.966E+02 0.152E+02 -.636E+01 0.197E+02 0.236E-03 0.585E-02 -.104E-02
0.554E+02 0.346E+02 -.767E+02 -.670E+02 -.408E+02 0.917E+02 0.114E+02 0.614E+01 -.150E+02 -.312E-02 0.285E-02 -.192E-02
-.805E+02 0.278E+02 0.702E+02 0.936E+02 -.335E+02 -.848E+02 -.131E+02 0.572E+01 0.145E+02 -.691E-02 -.204E-02 -.267E-02
-.525E+02 -.341E+02 -.345E+02 0.623E+02 0.426E+02 0.484E+02 -.993E+01 -.863E+01 -.139E+02 -.298E-02 0.119E-02 0.518E-03
-.205E+02 0.642E+02 0.774E+02 0.295E+02 -.797E+02 -.977E+02 -.899E+01 0.155E+02 0.204E+02 -.207E-03 0.172E-02 0.751E-03
0.431E+02 -.141E+02 0.563E+02 -.551E+02 0.196E+02 -.680E+02 0.119E+02 -.559E+01 0.117E+02 -.219E-02 -.278E-02 -.230E-02
-.308E+02 -.125E+01 -.510E+02 0.390E+02 -.108E+02 0.643E+02 -.810E+01 0.117E+02 -.135E+02 0.742E-03 0.432E-03 0.913E-03
0.503E+02 -.485E+02 0.615E+02 -.646E+02 0.578E+02 -.771E+02 0.142E+02 -.930E+01 0.157E+02 0.189E-02 0.267E-03 0.126E-02
0.611E+02 0.323E+02 -.747E+02 -.745E+02 -.396E+02 0.910E+02 0.133E+02 0.716E+01 -.163E+02 0.109E-02 -.576E-03 0.192E-02
-.483E+02 0.636E+02 0.446E+02 0.613E+02 -.758E+02 -.555E+02 -.127E+02 0.122E+02 0.111E+02 -.353E-03 -.308E-02 0.220E-02
0.122E+02 -.795E+02 -.767E+02 -.148E+02 0.943E+02 0.960E+02 0.264E+01 -.145E+02 -.194E+02 0.963E-03 0.618E-02 0.221E-02
0.186E+02 0.365E+02 0.629E+02 -.252E+02 -.490E+02 -.768E+02 0.656E+01 0.124E+02 0.138E+02 0.323E-02 0.250E-02 -.329E-02
-.317E+02 -.500E+02 0.842E+02 0.404E+02 0.608E+02 -.984E+02 -.869E+01 -.108E+02 0.141E+02 0.309E-02 0.449E-03 0.499E-02
-.742E+01 0.537E+02 -.711E+02 0.797E+01 -.670E+02 0.880E+02 -.556E+00 0.133E+02 -.168E+02 0.557E-02 -.819E-02 -.677E-02
0.323E+02 -.133E+02 0.756E+02 -.435E+02 0.153E+02 -.904E+02 0.113E+02 -.187E+01 0.148E+02 0.631E-02 -.541E-03 -.122E-02
0.406E+02 -.167E+02 -.552E+02 -.521E+02 0.220E+02 0.708E+02 0.115E+02 -.535E+01 -.156E+02 0.514E-02 -.532E-02 -.179E-02
-.526E+02 -.130E+02 -.865E+02 0.671E+02 0.133E+02 0.104E+03 -.144E+02 -.120E+00 -.177E+02 0.260E-02 -.103E-02 -.476E-02
-.337E+02 0.247E+00 0.653E+02 0.478E+02 -.336E+01 -.813E+02 -.140E+02 0.301E+01 0.160E+02 0.542E-02 0.141E-02 -.448E-02
0.529E+01 -.590E+02 -.722E+02 -.727E+01 0.714E+02 0.869E+02 0.213E+01 -.121E+02 -.149E+02 0.225E-02 -.167E-03 -.226E-02
-.857E+01 -.414E+02 0.459E+02 0.135E+02 0.523E+02 -.578E+02 -.497E+01 -.109E+02 0.118E+02 0.433E-02 -.335E-02 -.435E-02
-.174E+02 0.962E+02 -.711E+02 0.209E+02 -.110E+03 0.866E+02 -.343E+01 0.142E+02 -.156E+02 0.333E-02 0.152E-02 0.767E-02
0.359E+02 0.567E+02 0.354E+02 -.458E+02 -.643E+02 -.482E+02 0.992E+01 0.759E+01 0.127E+02 0.369E-04 -.760E-03 -.113E-02
0.285E+02 -.241E+02 -.700E+02 -.366E+02 0.364E+02 0.848E+02 0.798E+01 -.123E+02 -.150E+02 0.968E-03 -.737E-03 0.224E-02
-.515E+02 -.127E+01 -.361E+02 0.643E+02 -.789E+01 0.528E+02 -.128E+02 0.924E+01 -.167E+02 0.105E-03 0.487E-02 0.551E-02
-.696E+01 -.541E+02 0.901E+02 0.157E+02 0.580E+02 -.103E+03 -.863E+01 -.396E+01 0.129E+02 -.616E-03 0.198E-02 0.355E-02
0.161E+02 -.184E+02 -.374E+02 -.203E+02 0.285E+02 0.482E+02 0.413E+01 -.101E+02 -.107E+02 0.256E-02 -.837E-02 0.185E-03
-.257E+02 0.254E+02 0.849E+02 0.323E+02 -.344E+02 -.102E+03 -.657E+01 0.909E+01 0.167E+02 0.109E-01 -.680E-02 -.503E-02
0.904E+01 -.489E+02 0.545E+02 -.125E+02 0.626E+02 -.720E+02 0.341E+01 -.139E+02 0.175E+02 0.260E-02 -.545E-02 -.467E-02
0.317E+02 0.486E+02 -.392E+02 -.376E+02 -.605E+02 0.542E+02 0.599E+01 0.120E+02 -.150E+02 0.825E-02 0.317E-02 0.201E-02
0.654E+02 -.361E+02 0.659E+02 -.783E+02 0.459E+02 -.791E+02 0.129E+02 -.984E+01 0.131E+02 0.119E-01 -.306E-02 -.211E-02
-.401E+02 -.514E+01 -.858E+02 0.536E+02 0.921E+01 0.103E+03 -.134E+02 -.407E+01 -.170E+02 0.393E-02 -.334E-02 -.166E-02
-.194E+02 0.315E+02 0.658E+02 0.340E+02 -.362E+02 -.847E+02 -.145E+02 0.472E+01 0.189E+02 0.163E-02 -.631E-02 -.209E-02
0.515E+02 -.137E+02 -.451E+02 -.604E+02 0.246E+02 0.555E+02 0.880E+01 -.108E+02 -.104E+02 0.264E-02 -.203E-02 -.134E-04
-.287E+02 0.504E+02 0.623E+02 0.338E+02 -.617E+02 -.780E+02 -.509E+01 0.113E+02 0.156E+02 0.354E-02 0.806E-04 0.403E-02
0.133E+02 -.404E+02 0.674E+02 -.150E+02 0.530E+02 -.835E+02 0.176E+01 -.127E+02 0.161E+02 0.257E-02 0.405E-03 0.105E-02
0.188E+02 0.465E+02 -.779E+02 -.261E+02 -.579E+02 0.946E+02 0.730E+01 0.114E+02 -.166E+02 0.302E-02 -.226E-02 0.580E-03
0.381E+02 -.281E+02 0.569E+02 -.508E+02 0.370E+02 -.702E+02 0.126E+02 -.894E+01 0.134E+02 0.303E-02 0.774E-03 0.414E-03
0.436E+02 0.488E+02 -.565E+02 -.557E+02 -.593E+02 0.694E+02 0.121E+02 0.104E+02 -.129E+02 0.276E-02 0.295E-03 0.204E-02
-.548E+02 -.102E+02 -.831E+02 0.675E+02 0.156E+02 0.991E+02 -.127E+02 -.534E+01 -.160E+02 0.737E-02 -.439E-02 0.329E-02
-.448E+02 0.396E+02 0.723E+02 0.593E+02 -.438E+02 -.908E+02 -.144E+02 0.404E+01 0.186E+02 0.129E-02 -.211E-02 0.272E-02
-.337E+02 -.159E+02 -.995E+02 0.392E+02 0.274E+02 0.118E+03 -.539E+01 -.115E+02 -.189E+02 0.156E-02 0.382E-02 -.238E-02
-.772E+01 0.520E+02 0.704E+02 0.945E+01 -.634E+02 -.865E+02 -.170E+01 0.114E+02 0.161E+02 0.449E-02 0.314E-02 0.175E-02
0.861E+01 -.306E+02 0.666E+02 -.101E+02 0.426E+02 -.815E+02 0.145E+01 -.120E+02 0.149E+02 -.286E-03 0.489E-02 -.790E-03
-.139E+02 0.337E+02 -.684E+02 0.163E+02 -.444E+02 0.826E+02 -.245E+01 0.107E+02 -.140E+02 0.276E-02 0.532E-02 0.143E-03
0.394E+02 -.289E+02 0.614E+02 -.543E+02 0.364E+02 -.782E+02 0.148E+02 -.753E+01 0.169E+02 0.934E-03 0.545E-02 0.346E-02
0.442E+02 0.294E+02 -.804E+02 -.582E+02 -.357E+02 0.965E+02 0.140E+02 0.628E+01 -.161E+02 0.304E-02 0.629E-02 0.160E-02
-.485E+02 -.338E+02 -.741E+02 0.636E+02 0.422E+02 0.907E+02 -.149E+02 -.851E+01 -.165E+02 0.467E-02 0.422E-02 -.681E-03
-.939E+01 0.422E+02 0.652E+02 0.219E+02 -.519E+02 -.797E+02 -.124E+02 0.976E+01 0.144E+02 0.226E-02 0.397E-02 0.189E-02
-.385E+00 -.413E+02 -.674E+02 0.244E+01 0.534E+02 0.840E+02 -.205E+01 -.120E+02 -.166E+02 0.210E-02 0.290E-02 0.110E-02
-.191E+02 0.445E+02 0.826E+02 0.210E+02 -.594E+02 -.101E+03 -.187E+01 0.148E+02 0.185E+02 0.282E-03 0.229E-03 -.207E-02
0.163E+02 -.448E+02 0.666E+02 -.197E+02 0.556E+02 -.820E+02 0.350E+01 -.108E+02 0.154E+02 0.309E-02 0.249E-02 -.756E-03
-.359E+02 0.197E+01 -.474E+02 0.436E+02 -.148E+02 0.627E+02 -.773E+01 0.128E+02 -.153E+02 -.376E-03 0.148E-02 0.638E-04
0.357E+02 -.422E+02 0.545E+02 -.481E+02 0.475E+02 -.689E+02 0.124E+02 -.528E+01 0.144E+02 0.272E-04 -.486E-03 -.407E-02
0.364E+02 -.571E+01 -.641E+02 -.475E+02 0.413E+01 0.787E+02 0.111E+02 0.146E+01 -.145E+02 -.297E-03 0.108E-02 -.111E-02
-.432E+02 -.352E+02 -.621E+02 0.564E+02 0.481E+02 0.745E+02 -.132E+02 -.130E+02 -.124E+02 0.105E-02 0.872E-03 -.882E-03
-.975E+01 0.510E+02 0.515E+02 0.213E+02 -.630E+02 -.636E+02 -.116E+02 0.121E+02 0.121E+02 -.139E-02 0.168E-02 -.260E-02
-.133E+02 -.646E+02 -.744E+02 0.132E+02 0.777E+02 0.920E+02 0.590E-01 -.131E+02 -.177E+02 0.175E-03 0.955E-02 0.531E-02
-.576E+02 0.330E+02 0.409E+02 0.657E+02 -.431E+02 -.543E+02 -.821E+01 0.102E+02 0.132E+02 -.564E-02 0.833E-02 -.740E-02
-.212E+02 -.581E+02 0.869E+02 0.245E+02 0.716E+02 -.103E+03 -.330E+01 -.132E+02 0.164E+02 0.147E-02 0.958E-02 0.974E-02
0.203E+01 0.562E+02 -.735E+02 -.795E+01 -.685E+02 0.900E+02 0.589E+01 0.122E+02 -.165E+02 -.449E-02 0.326E-03 -.107E-01
0.344E+02 -.356E+02 0.600E+02 -.467E+02 0.436E+02 -.717E+02 0.121E+02 -.802E+01 0.118E+02 -.730E-02 0.327E-02 -.756E-03
0.321E+02 0.307E+02 -.533E+02 -.444E+02 -.375E+02 0.677E+02 0.122E+02 0.669E+01 -.145E+02 -.340E-03 0.407E-02 -.229E-02
-.909E+02 -.380E+02 -.688E+02 0.106E+03 0.448E+02 0.832E+02 -.149E+02 -.672E+01 -.144E+02 -.482E-02 0.182E-02 -.737E-02
-.515E+02 -.993E+01 0.635E+02 0.639E+02 0.103E+02 -.786E+02 -.123E+02 -.400E+00 0.150E+02 -.576E-03 0.252E-02 -.644E-02
-.503E+01 -.545E+02 -.745E+02 0.436E+01 0.662E+02 0.886E+02 0.696E+00 -.116E+02 -.141E+02 -.266E-02 -.905E-03 -.555E-02
-.310E+02 -.280E+02 0.401E+02 0.369E+02 0.381E+02 -.508E+02 -.600E+01 -.100E+02 0.106E+02 -.101E-02 -.111E-02 -.689E-02
-.176E+02 0.967E+02 -.732E+02 0.195E+02 -.111E+03 0.902E+02 -.184E+01 0.148E+02 -.170E+02 -.165E-02 0.528E-02 0.109E-01
0.344E+02 0.225E+02 0.484E+02 -.462E+02 -.221E+02 -.613E+02 0.118E+02 -.292E+00 0.128E+02 -.235E-02 0.186E-02 0.168E-02
0.199E+02 -.166E+02 -.773E+02 -.288E+02 0.284E+02 0.930E+02 0.886E+01 -.119E+02 -.159E+02 -.116E-02 0.266E-02 0.330E-02
-.597E+02 -.113E+02 -.512E+02 0.728E+02 0.557E+01 0.686E+02 -.130E+02 0.576E+01 -.174E+02 -.122E-02 0.725E-02 0.753E-02
-.290E+02 -.445E+02 0.101E+03 0.398E+02 0.470E+02 -.116E+03 -.107E+02 -.241E+01 0.153E+02 0.589E-03 0.524E-02 0.685E-02
-.165E+02 -.334E+02 -.556E+02 0.191E+02 0.440E+02 0.704E+02 -.265E+01 -.107E+02 -.147E+02 0.367E-02 -.290E-02 0.445E-02
-.258E+02 0.467E+02 0.741E+02 0.285E+02 -.585E+02 -.888E+02 -.281E+01 0.118E+02 0.146E+02 -.413E-02 -.399E-02 -.787E-02
0.117E+02 -.380E+02 0.680E+02 -.164E+02 0.485E+02 -.834E+02 0.465E+01 -.106E+02 0.153E+02 0.546E-02 -.797E-02 0.249E-02
-.718E+01 0.435E+02 -.566E+02 0.422E+01 -.558E+02 0.721E+02 0.305E+01 0.122E+02 -.156E+02 -.407E-02 -.334E-02 -.341E-02
0.366E+02 -.236E+02 0.698E+02 -.489E+02 0.300E+02 -.830E+02 0.123E+02 -.641E+01 0.132E+02 -.576E-02 -.621E-02 0.264E-03
0.344E+02 0.291E+02 -.505E+02 -.469E+02 -.368E+02 0.649E+02 0.127E+02 0.777E+01 -.142E+02 0.477E-02 -.694E-02 -.185E-02
-.651E+02 -.222E+01 -.789E+02 0.795E+02 0.667E+01 0.952E+02 -.143E+02 -.450E+01 -.164E+02 -.119E-02 0.115E-03 -.888E-02
-.588E+02 0.293E+02 0.760E+02 0.740E+02 -.347E+02 -.938E+02 -.150E+02 0.543E+01 0.178E+02 0.622E-02 -.447E-02 -.618E-02
0.299E+02 -.212E+02 -.609E+02 -.394E+02 0.333E+02 0.735E+02 0.945E+01 -.120E+02 -.126E+02 0.909E-03 0.109E-02 -.267E-02
-.223E+02 0.456E+02 0.573E+02 0.260E+02 -.572E+02 -.722E+02 -.377E+01 0.115E+02 0.148E+02 -.165E-02 0.481E-03 0.718E-02
0.137E+00 -.415E+02 0.734E+02 -.218E+01 0.546E+02 -.912E+02 0.212E+01 -.133E+02 0.178E+02 0.221E-02 0.238E-02 -.320E-02
0.365E+02 0.246E+02 -.100E+03 -.449E+02 -.346E+02 0.117E+03 0.828E+01 0.101E+02 -.169E+02 -.998E-03 -.426E-02 0.324E-02
0.291E+02 -.405E+02 0.494E+02 -.405E+02 0.521E+02 -.618E+02 0.115E+02 -.114E+02 0.125E+02 -.325E-02 -.170E-03 0.218E-03
0.295E+02 0.434E+02 -.708E+02 -.417E+02 -.546E+02 0.834E+02 0.123E+02 0.112E+02 -.125E+02 0.169E-05 -.500E-03 0.129E-02
-.517E+02 -.247E+02 -.712E+02 0.644E+02 0.322E+02 0.861E+02 -.126E+02 -.742E+01 -.149E+02 -.190E-02 -.210E-02 0.916E-02
-.481E+02 0.340E+02 0.533E+02 0.611E+02 -.398E+02 -.672E+02 -.128E+02 0.588E+01 0.140E+02 0.515E-02 -.688E-03 0.988E-02
-.528E+02 -.333E+02 -.408E+02 0.601E+02 0.445E+02 0.552E+02 -.732E+01 -.113E+02 -.144E+02 0.308E-02 -.660E-02 0.315E-02
-.254E+02 0.409E+02 0.682E+02 0.283E+02 -.517E+02 -.835E+02 -.296E+01 0.108E+02 0.153E+02 -.261E-02 -.415E-02 -.151E-03
0.184E+02 -.152E+02 0.723E+02 -.281E+02 0.236E+02 -.891E+02 0.958E+01 -.861E+01 0.168E+02 0.201E-02 0.978E-03 0.303E-02
0.342E+02 0.667E+01 -.691E+02 -.469E+02 -.121E+02 0.847E+02 0.126E+02 0.536E+01 -.157E+02 -.369E-02 0.190E-02 -.205E-02
0.330E+02 -.305E+02 0.476E+02 -.437E+02 0.386E+02 -.601E+02 0.106E+02 -.809E+01 0.125E+02 -.284E-02 0.302E-02 0.172E-02
0.220E+02 0.399E+02 -.523E+02 -.330E+02 -.499E+02 0.637E+02 0.110E+02 0.989E+01 -.114E+02 -.234E-03 0.227E-02 0.308E-02
-.620E+02 -.202E+02 -.728E+02 0.759E+02 0.252E+02 0.896E+02 -.138E+02 -.507E+01 -.168E+02 -.253E-02 -.106E-02 -.282E-02
-.477E+02 0.270E+02 0.744E+02 0.609E+02 -.335E+02 -.898E+02 -.131E+02 0.651E+01 0.152E+02 0.315E-02 0.687E-03 -.109E-02
-.138E+02 -.490E+02 -.820E+02 0.149E+02 0.623E+02 0.993E+02 -.114E+01 -.133E+02 -.173E+02 0.959E-03 0.418E-03 -.280E-02
-.283E+02 0.627E+02 0.694E+02 0.362E+02 -.778E+02 -.880E+02 -.780E+01 0.150E+02 0.186E+02 -.120E-02 -.135E-02 -.306E-03
-.691E+00 -.583E+02 0.689E+02 -.998E+00 0.707E+02 -.867E+02 0.174E+01 -.126E+02 0.177E+02 -.589E-03 -.120E-02 -.481E-02
-.120E+02 0.629E+01 -.547E+02 0.143E+02 -.184E+02 0.702E+02 -.229E+01 0.119E+02 -.154E+02 0.394E-03 0.422E-03 0.168E-02
0.435E+02 -.906E+02 0.574E+02 -.551E+02 0.107E+03 -.702E+02 0.114E+02 -.162E+02 0.129E+02 -.243E-02 -.323E-02 -.642E-03
0.361E+02 0.120E+02 -.602E+02 -.478E+02 -.169E+02 0.731E+02 0.118E+02 0.483E+01 -.128E+02 -.219E-02 -.147E-02 -.307E-02
-.862E+02 0.582E+02 0.505E+02 0.100E+03 -.692E+02 -.627E+02 -.138E+02 0.109E+02 0.122E+02 0.165E-02 -.395E-02 0.140E-02
0.346E+00 -.109E+02 0.161E+02 -.215E+01 0.140E+02 -.152E+02 0.181E+01 -.316E+01 -.843E+00 -.210E-02 0.537E-03 -.346E-02
-.155E+01 -.127E+02 0.114E+02 0.498E+01 0.145E+02 -.104E+02 -.357E+01 -.183E+01 -.101E+01 0.199E-03 -.847E-03 0.347E-02
0.990E+01 0.920E+01 -.163E+02 -.117E+02 -.126E+02 0.152E+02 0.186E+01 0.355E+01 0.100E+01 -.132E-02 -.726E-03 -.196E-02
-.400E+00 0.112E+02 -.165E+02 -.693E+00 -.152E+02 0.157E+02 0.878E+00 0.422E+01 0.475E+00 -.829E-03 0.161E-02 -.267E-03
0.453E+01 0.128E+02 -.224E+02 -.493E+01 -.168E+02 0.223E+02 0.323E+00 0.418E+01 0.189E-01 -.951E-03 0.119E-02 -.100E-02
-.866E+00 -.593E+01 0.179E+02 0.443E+01 0.777E+01 -.169E+02 -.367E+01 -.182E+01 -.811E+00 -.658E-03 -.228E-03 0.205E-02
0.159E+01 -.761E+01 -.140E+02 -.604E+00 0.114E+02 0.135E+02 -.895E+00 -.394E+01 0.288E+00 0.290E-02 -.345E-02 -.918E-03
-.601E+01 -.675E+01 0.162E+02 0.930E+01 0.891E+01 -.150E+02 -.337E+01 -.240E+01 -.124E+01 -.943E-03 0.746E-03 0.314E-02
-.631E+01 0.126E+02 -.208E+02 0.508E+01 -.162E+02 0.205E+02 0.934E+00 0.317E+01 0.111E+00 -.273E-03 -.247E-02 0.111E-03
0.491E+01 0.365E+02 -.426E+01 -.527E+01 -.414E+02 0.601E+01 0.228E+00 0.497E+01 -.188E+01 -.512E-03 -.174E-03 -.536E-03
0.443E+02 -.624E+01 -.622E+01 -.492E+02 0.648E+01 0.771E+01 0.498E+01 -.185E+00 -.168E+01 0.480E-03 0.396E-04 0.814E-03
0.675E+01 -.426E+02 0.474E+01 -.702E+01 0.477E+02 -.616E+01 0.273E+00 -.505E+01 0.156E+01 -.576E-03 -.214E-04 -.315E-03
0.113E+02 -.374E+02 0.919E+01 -.121E+02 0.418E+02 -.110E+02 0.933E+00 -.466E+01 0.204E+01 -.847E-04 0.164E-03 -.119E-03
0.198E+02 -.340E+02 0.133E+02 -.211E+02 0.382E+02 -.155E+02 0.135E+01 -.442E+01 0.243E+01 0.768E-04 0.296E-03 0.121E-04
0.425E+02 -.702E+01 -.573E+01 -.473E+02 0.734E+01 0.747E+01 0.486E+01 -.254E+00 -.195E+01 -.136E-03 -.712E-04 0.671E-03
-.104E+02 0.389E+02 0.117E+02 0.112E+02 -.436E+02 -.136E+02 -.860E+00 0.475E+01 0.207E+01 0.933E-03 -.240E-02 -.100E-02
0.438E+02 -.183E+01 -.256E+01 -.488E+02 0.167E+01 0.383E+01 0.507E+01 0.185E+00 -.144E+01 -.135E-03 0.314E-03 0.838E-03
0.138E+02 -.344E+02 0.112E+02 -.149E+02 0.397E+02 -.137E+02 0.967E+00 -.489E+01 0.247E+01 -.687E-04 -.297E-03 0.257E-03
-.166E+02 -.116E+00 0.361E+02 0.197E+02 -.283E+00 -.405E+02 -.321E+01 0.493E+00 0.431E+01 -.338E-03 0.491E-03 -.101E-02
0.304E+01 0.133E+02 0.344E+02 -.336E+01 -.165E+02 -.389E+02 0.393E+00 0.317E+01 0.439E+01 0.331E-03 -.552E-04 0.905E-03
-.133E+02 0.967E+00 -.369E+02 0.164E+02 -.797E+00 0.414E+02 -.320E+01 -.227E+00 -.436E+01 -.487E-05 -.553E-04 0.120E-04
-.181E+02 -.897E+01 -.352E+02 0.216E+02 0.103E+02 0.397E+02 -.333E+01 -.134E+01 -.421E+01 0.120E-03 0.373E-03 0.135E-03
-.174E+02 -.131E+02 -.333E+02 0.209E+02 0.151E+02 0.373E+02 -.340E+01 -.199E+01 -.379E+01 -.249E-03 0.547E-03 -.257E-03
0.494E+01 0.157E+02 0.365E+02 -.557E+01 -.190E+02 -.411E+02 0.646E+00 0.321E+01 0.437E+01 -.135E-03 -.265E-03 -.171E-03
0.174E+02 0.636E+01 -.337E+02 -.209E+02 -.762E+01 0.381E+02 0.340E+01 0.131E+01 -.418E+01 -.280E-03 -.972E-03 0.597E-03
-.185E+01 0.139E+02 0.392E+02 0.209E+01 -.168E+02 -.437E+02 -.202E+00 0.293E+01 0.450E+01 -.341E-03 -.217E-04 0.175E-03
-.188E+02 -.819E+01 -.362E+02 0.224E+02 0.980E+01 0.409E+02 -.346E+01 -.149E+01 -.423E+01 0.140E-04 -.450E-03 0.433E-03
-----------------------------------------------------------------------------------------------
0.601E+01 0.114E+02 -.567E+01 -.166E-11 0.373E-13 -.590E-12 -.594E+01 -.114E+02 0.565E+01 -.641E-03 0.501E-02 -.634E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44256 1.30482 0.14238 -0.049727 -0.138086 0.046320
4.06578 1.02025 5.51054 -0.049135 0.095270 0.208235
1.10802 3.89682 1.86028 0.237361 0.024809 -0.214427
3.59693 3.46309 3.63693 0.045787 0.159843 0.061869
1.67997 1.33417 7.47473 0.015288 -0.064022 -0.106388
3.91508 0.78234 13.07268 -0.204278 0.210440 -0.008308
0.98157 3.90540 9.21211 0.036969 -0.118452 0.019884
3.40988 3.43044 11.06921 0.214856 0.104336 0.034584
1.60650 6.36500 -0.05314 -0.058980 -0.108596 -0.047724
4.08759 5.99562 5.34173 -0.023218 0.087951 -0.062222
0.98131 8.76434 1.83081 -0.039605 0.061817 0.073935
3.47478 8.38027 3.50244 0.071196 0.030565 -0.003827
1.42649 6.37921 7.31035 -0.089963 -0.088296 0.027754
4.02453 5.93012 12.76956 -0.062359 -0.152539 -0.015352
0.89681 8.75580 9.15970 0.026160 0.176896 -0.002763
3.41129 8.31710 10.92451 0.112929 -0.126107 -0.060593
1.39490 11.26642 0.02686 -0.103361 -0.153109 0.048455
4.06342 10.83157 5.37834 -0.014223 -0.003844 -0.029480
0.81429 13.64643 1.97674 0.128524 0.030664 0.140246
3.43115 13.26747 3.63283 0.033979 -0.036438 -0.095505
1.44342 11.25760 7.38228 -0.080282 0.058470 0.205179
3.99422 10.76804 12.75127 0.062659 -0.161829 0.052485
1.11704 13.68785 9.33283 0.130642 0.044031 0.117086
3.61878 13.15862 11.04188 0.076744 0.092205 -0.124780
6.43635 1.37397 0.15053 -0.114087 -0.057968 0.045772
8.88558 1.05373 5.54854 -0.081524 -0.069890 -0.043739
6.03415 3.99071 1.77595 0.077844 -0.102081 0.062939
8.43413 3.51167 3.69455 -0.095157 0.053659 -0.013088
6.47926 1.47588 7.38227 -0.029213 -0.199282 0.107479
8.79025 0.81732 13.00640 -0.058642 0.045370 -0.203321
5.88106 3.98542 9.18255 0.027599 -0.034119 0.158548
8.27090 3.51265 11.08367 0.154571 0.085285 -0.006177
6.42837 6.44175 14.54409 -0.138370 0.061235 0.014913
8.94125 5.92924 5.52409 -0.000568 -0.014797 -0.089597
5.82466 8.83043 1.64680 -0.030771 0.061506 0.132982
8.37146 8.35837 3.68269 0.141818 0.003754 0.083112
6.42497 6.37796 7.22386 -0.137469 0.133659 0.031650
8.96913 5.92481 12.87981 -0.096793 -0.026931 -0.026527
5.90211 8.77381 9.12632 0.062250 0.097391 -0.046235
8.31568 8.33119 11.02476 0.013181 -0.079690 -0.103236
6.38244 11.30619 -0.06125 0.097758 -0.051060 0.164714
8.83844 10.82464 5.52159 0.033922 -0.162481 0.013144
5.81404 13.70233 1.87585 -0.060708 -0.076733 0.097463
8.22017 13.29544 3.74792 0.008117 0.090955 -0.108239
6.43884 11.23821 7.32229 -0.135671 0.052168 0.247819
8.78446 10.78204 12.82929 -0.077789 -0.127758 0.020296
5.96233 13.71527 9.17264 -0.043766 -0.047483 0.027995
8.44802 13.19771 11.02041 0.011916 0.082421 -0.135634
11.26210 1.36756 0.10133 -0.032968 -0.267580 -0.050068
13.75404 0.88231 5.54718 -0.170585 0.078402 0.134759
10.95252 3.86362 1.87415 0.000146 0.001875 -0.094558
13.38403 3.41441 3.74609 0.062389 -0.084583 -0.000094
11.36817 1.54391 7.38646 0.012342 -0.099451 -0.013847
13.68747 0.87047 13.01332 -0.149486 0.070695 -0.022908
10.77327 4.02556 9.25092 0.029679 -0.129382 0.041573
13.19842 3.59944 11.09502 0.120222 0.071692 -0.041889
11.39419 6.36740 0.04566 -0.130629 0.073890 -0.181783
13.72432 5.86139 5.57706 0.064562 0.103945 -0.013290
10.82612 8.83110 1.86448 -0.066533 0.081480 -0.044611
13.25380 8.31637 3.71225 -0.024308 -0.015577 -0.002375
11.28528 6.42845 7.36104 -0.054870 0.168638 0.030487
13.84094 5.97650 12.92133 -0.097204 -0.253097 -0.090263
10.75885 8.84360 9.18660 0.070644 0.049385 -0.033991
13.19733 8.36736 11.03443 -0.113422 0.096561 0.057102
11.15930 11.29593 -0.00434 0.204830 0.092094 0.049718
13.70133 10.76982 5.56277 0.124547 -0.055173 0.049494
10.56739 13.67705 1.86615 0.013721 0.087142 -0.038495
13.01364 13.20971 3.74981 -0.002250 0.096770 -0.003881
11.27738 11.26793 7.36182 -0.013356 0.078442 0.202341
13.77882 10.84067 12.77147 -0.330163 0.037600 0.092919
10.87454 13.73555 9.15470 -0.062735 -0.023522 0.119691
13.36579 13.25134 11.01267 0.135340 0.233962 -0.104855
1.09277 0.42770 1.46062 -0.066996 0.094800 -0.114970
3.83278 1.97253 4.22196 0.014717 -0.025835 -0.059396
1.32183 2.84392 0.62894 0.007299 0.184980 0.056576
3.81943 4.45403 4.90748 -0.008367 -0.054368 -0.066365
4.52531 3.75086 2.32804 -0.111691 -0.015699 0.039255
2.06937 3.59149 3.12922 -0.059164 -0.058645 -0.072949
3.20191 1.39516 6.84991 -0.000745 0.084346 -0.207524
1.70433 0.37781 8.81267 0.041396 0.089413 -0.091382
1.23962 2.79595 8.04163 -0.014941 -0.002266 -0.071817
3.79265 4.38136 12.33805 -0.010369 -0.025310 -0.000227
4.42189 3.58002 9.78164 -0.014063 0.089186 0.017383
1.93342 3.81093 10.51929 -0.152654 0.089003 -0.147884
2.93858 0.87075 -0.33246 0.134722 0.002577 -0.151582
0.48207 1.09769 13.55662 0.131140 0.019094 -0.013188
1.44405 5.34606 1.20117 -0.104293 -0.131348 0.116496
3.91308 6.88038 3.96158 -0.026964 -0.050181 0.070034
1.21443 7.82524 0.52816 -0.016779 0.079191 0.082253
3.71583 9.33136 4.81483 0.028386 0.075646 0.068983
4.25322 8.86027 2.14613 0.012076 -0.025484 0.023820
1.91052 8.35778 3.09885 -0.099263 0.044387 0.093997
0.55141 5.88110 6.03822 -0.023620 0.061930 -0.103204
1.29863 5.34061 8.55722 -0.038306 0.181086 -0.189267
3.77110 6.81697 11.43613 -0.089071 0.088934 -0.024908
0.82201 7.78863 7.87009 -0.052092 -0.035410 0.044501
3.55183 9.28127 12.23203 0.015177 0.093953 0.192468
4.36838 8.73443 9.66523 -0.161904 -0.087616 0.096261
1.89539 8.28204 10.35150 0.013725 -0.001068 0.048021
3.11661 6.33246 14.06590 0.047292 0.044341 0.046157
0.65533 6.03628 13.40257 0.095938 0.027372 0.058771
1.32033 10.26686 1.31431 -0.039391 -0.114692 -0.022511
3.91051 11.77180 4.04360 0.039721 -0.011865 0.119721
0.85767 12.68561 0.66693 -0.009916 -0.080701 -0.027658
3.72291 14.25930 4.91031 -0.030248 -0.098323 0.058876
4.24251 13.63281 2.28164 -0.002377 0.060275 -0.064195
1.85664 13.29602 3.20100 -0.195105 -0.064095 -0.073584
0.50645 10.87311 6.10377 -0.034965 0.020571 -0.087872
1.40396 10.19591 8.61184 -0.066630 -0.083824 -0.006323
4.03006 11.62667 11.35159 0.047568 -0.049879 0.029907
0.98045 12.66920 8.08321 -0.017618 -0.069998 0.035052
3.95809 14.00304 12.41232 0.035574 -0.255221 -0.112417
4.43943 13.66100 9.73482 -0.099470 -0.009319 0.076536
2.04288 13.23758 10.61061 -0.018645 -0.106428 -0.000659
0.52649 10.73502 13.45985 0.255689 -0.014257 0.183214
6.06767 0.51843 1.47417 0.075018 0.215430 -0.095969
8.50513 1.99942 4.27822 0.059457 -0.133412 -0.067281
6.44647 2.92932 0.61330 -0.010020 0.034722 -0.072656
8.70111 4.41541 5.01061 0.004990 0.014543 0.040837
9.43035 3.73326 2.43108 0.074052 0.070371 -0.029496
6.96456 3.87699 3.10577 -0.052007 -0.065715 -0.090373
8.00880 1.27809 6.89715 0.030820 0.199490 -0.015714
5.59479 1.16205 6.04515 0.078607 -0.104495 0.002169
6.17772 0.49376 8.64250 0.150731 0.235017 -0.161908
6.29670 2.96253 7.98966 -0.012922 -0.020133 -0.097498
8.71026 4.40483 12.37792 -0.025677 -0.070949 -0.054233
9.31948 3.59447 9.82693 0.024436 0.040031 -0.019113
6.86001 4.05827 10.47497 -0.117306 0.057375 -0.230365
7.89361 0.88277 -0.35510 -0.014521 0.084268 0.016596
5.39140 1.17778 13.63136 0.156738 0.016359 0.003993
6.13713 5.45327 1.08141 -0.021995 0.053703 0.061578
8.82493 6.88468 4.22781 0.031958 0.036046 0.069800
6.04159 7.95266 0.28184 -0.032281 -0.119064 -0.044571
8.46467 9.33515 4.99330 0.091174 0.084615 -0.015988
9.30730 8.84180 2.43812 -0.062561 0.009071 -0.031438
7.98990 6.25350 6.81379 0.209841 -0.009884 0.058708
5.65455 6.08479 5.82082 0.040106 0.033194 -0.025720
5.92354 5.43166 8.44674 -0.101731 0.078494 -0.061984
8.76283 6.86598 11.56807 -0.035652 0.031604 -0.087816
6.11047 7.87700 7.78214 0.042639 -0.026330 -0.017233
8.36847 9.29021 12.33873 -0.005035 -0.020444 0.064181
9.25044 8.79846 9.77643 -0.090262 -0.062253 0.040160
6.81639 8.29966 10.38490 0.030033 -0.014414 0.092965
7.98499 6.32381 14.11484 0.074830 0.097738 0.065995
5.57132 6.08390 13.21900 0.107177 -0.096221 0.052045
6.24495 10.35409 1.25251 0.103805 -0.047687 0.003104
8.57487 11.80117 4.25496 0.034260 -0.063568 0.021263
6.04548 12.79679 0.53082 0.004977 -0.035118 -0.009706
8.60429 14.27697 4.98543 -0.051598 -0.041711 0.126343
9.04935 13.66832 2.40962 -0.074303 0.035553 0.107037
6.66894 13.33981 3.22631 -0.068920 -0.045238 -0.003451
7.97433 11.23446 6.83433 0.200485 -0.064370 0.034643
5.58577 10.79706 5.99979 0.039489 0.037558 -0.004696
6.22120 10.29025 8.62813 0.006645 -0.002685 0.005596
8.66642 11.65831 11.46250 0.048586 -0.103049 -0.040219
6.09939 12.73964 7.87605 0.022996 -0.097142 -0.036720
8.79962 14.03250 12.37260 -0.052976 -0.041569 0.019197
9.37201 13.60058 9.74887 -0.012830 0.059747 0.041018
6.92996 13.42037 10.45216 0.013891 -0.122540 0.081183
7.87768 11.35038 14.05171 0.055787 -0.064549 0.029309
5.48732 10.74342 13.42610 -0.061161 0.027281 -0.029514
10.91252 0.46914 1.40858 -0.032609 0.003426 -0.079068
13.76596 1.93130 4.29119 -0.043980 0.099667 -0.141690
11.18628 2.90488 0.57882 -0.053236 0.281837 0.095089
13.40962 4.36382 5.06095 -0.032566 -0.074530 -0.042172
14.34404 3.85642 2.49658 -0.151495 0.010320 0.023895
11.88134 3.47138 3.14207 -0.110095 -0.087577 -0.145926
12.88950 1.39437 6.83998 0.004811 0.095855 -0.054356
10.40522 1.29947 6.08170 0.107712 -0.056282 0.000070
11.10374 0.52141 8.63208 0.023451 0.107595 -0.025829
11.20852 3.01048 8.05651 -0.062710 0.138168 -0.061480
13.57011 4.45026 12.43057 0.079608 0.087980 0.009558
14.20538 3.76527 9.81101 -0.027793 0.022624 0.006462
11.75082 4.09965 10.54182 -0.075573 -0.042014 -0.084521
12.76861 0.98319 -0.36477 0.069074 0.070497 -0.071425
10.30372 1.15999 13.51652 0.125178 0.028004 0.012002
11.23724 5.36446 1.31421 -0.042997 -0.110281 0.126384
13.54608 6.82793 4.27949 -0.119029 -0.039033 -0.049877
10.99807 7.84142 0.59229 0.016159 -0.118665 -0.093067
13.41120 9.27656 5.01548 0.086126 -0.060775 -0.085187
14.19950 8.69731 2.43702 0.012086 -0.015795 -0.087639
11.74368 8.39534 3.12466 0.102955 0.053477 0.149385
12.83521 6.25730 6.89791 0.202227 -0.048909 -0.041206
10.46583 6.05178 6.02480 0.142709 0.001940 0.004870
10.80345 5.50820 8.60281 -0.022945 0.061281 0.006509
13.60385 6.90906 11.61164 -0.041498 -0.020978 -0.081970
10.97044 7.95396 7.83957 0.085866 -0.133699 -0.026556
13.28170 9.36337 12.31825 -0.051403 -0.017882 0.098261
14.14304 8.84334 9.81032 0.060219 0.113365 0.043850
11.69519 8.33801 10.41563 0.095121 0.055095 0.109007
12.92255 6.35763 14.21082 0.032228 0.045930 0.023263
10.46891 6.00403 13.47984 0.228519 0.022201 0.153448
11.17330 10.31265 1.29820 0.028282 -0.011805 -0.040063
13.42575 11.74099 4.29433 -0.058423 0.026389 0.013835
10.61012 12.74163 0.54775 -0.129647 -0.139295 -0.069285
13.05196 14.23561 5.00022 -0.134076 -0.045164 -0.083215
14.04260 13.61643 2.56795 -0.094430 0.020735 0.053557
11.53250 13.19515 3.08280 -0.009476 -0.102035 -0.037553
12.81032 11.13556 6.86442 0.044973 -0.069445 0.029388
10.37123 10.88699 6.06428 0.051976 -0.027461 -0.079514
11.04899 10.36935 8.70252 -0.013477 0.001044 -0.037651
13.77181 11.72074 11.37195 0.054179 -0.061171 0.005758
11.03203 12.80239 7.84194 0.045294 -0.162566 -0.107271
13.56137 14.07906 12.40667 0.005171 -0.149944 0.000433
14.33008 13.88267 9.87110 -0.143416 0.139937 0.181524
11.85684 13.37076 10.41194 0.093023 -0.070724 0.005709
10.27908 10.76151 13.45836 0.055135 -0.112972 -0.087791
0.71461 0.49986 6.13336 0.000289 -0.066221 0.108595
3.15518 1.73845 11.70365 -0.136681 -0.020149 -0.015660
3.12512 6.71863 6.73400 0.048606 0.130947 -0.070285
3.08327 11.62419 6.70715 -0.216550 0.205952 -0.255722
2.99771 11.65891 14.01218 -0.079217 0.209821 -0.106975
7.96724 1.81908 11.69195 -0.107842 0.022816 0.195026
6.72534 8.01615 3.00921 0.088819 -0.202106 -0.149141
12.97289 1.87083 11.63334 -0.082317 -0.238188 -0.064452
12.79414 11.72178 14.04968 -0.299430 -0.465260 -0.137488
0.66348 14.19586 6.53277 -0.137252 0.047162 -0.130516
2.10768 1.78503 12.07210 0.128752 0.060172 -0.182919
3.06103 7.77172 6.39737 0.007350 0.000513 0.144452
2.86290 12.61642 6.25217 0.112859 -0.185459 0.184853
2.68352 12.58111 13.47856 0.033658 -0.161136 0.183719
6.94283 1.88227 12.11699 0.101101 0.061886 -0.203600
6.92314 7.02201 2.55622 -0.070411 0.075738 0.192014
11.90923 1.83217 11.94860 0.050579 0.024356 -0.174443
12.58491 12.66691 13.54918 -0.090732 0.392442 0.001109
1.37487 0.41532 5.26051 -0.062257 0.094537 -0.120460
3.08991 1.08520 10.82372 0.070074 0.023763 -0.133891
3.78159 6.75425 7.61240 -0.009298 -0.056774 0.134116
3.74349 11.87256 7.53706 0.186788 -0.020667 0.320481
3.68762 12.04077 0.04572 0.024457 -0.007506 0.168856
7.85031 1.17047 10.81950 0.024149 -0.069298 -0.262830
6.04737 7.78204 3.83051 -0.056058 0.050645 0.236160
13.01861 1.26060 10.71750 0.040528 -0.014079 0.010722
13.45874 11.98977 0.13502 0.227959 0.121485 0.409013
-----------------------------------------------------------------------------------
total drift: 0.062027 0.006847 -0.016887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.6305589086 eV
energy without entropy= -1772.8139018855 energy(sigma->0) = -1772.69167323
d Force = 0.1267794E+00[ 0.116E-01, 0.242E+00] d Energy = 0.1269776E+00-0.198E-03
d Force =-0.2204961E+02[-0.222E+02,-0.219E+02] d Ewald =-0.2204927E+02-0.340E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.126978 1 .order -0.126779 -0.241971 -0.011588
(g-gl).g = 0.420E+00 g.g = 0.423E+00 gl.gl = 0.763E+00
g(Force) = 0.423E+00 g(Stress)= 0.000E+00 ortho =-0.270E-03
gamma = 0.55126
trial = 0.57219
opt step = 0.60097 (harmonic = 0.60097) maximal distance =0.01731103
next E = -1772.630652 (d E = -0.12707)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.9238259E-04 (-0.1189660E-01)
number of electron 1151.9999978 magnetization
augmentation part 79.3059292 magnetization
free energy = -0.177263065827E+04 energy without entropy= -0.177281367520E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2196093E-03 (-0.2795128E-03)
number of electron 1151.9999978 magnetization
augmentation part 79.3052912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8623
0.8623
free energy = -0.177263087788E+04 energy without entropy= -0.177281375055E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2822002E-04 (-0.1511090E-04)
number of electron 1151.9999978 magnetization
augmentation part 79.3054732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9393
0.9393 0.9393
free energy = -0.177263084966E+04 energy without entropy= -0.177281369607E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1075421E-04 (-0.1136435E-04)
number of electron 1151.9999978 magnetization
augmentation part 79.3054322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
1.9936 0.9849 0.4338
free energy = -0.177263083890E+04 energy without entropy= -0.177281354642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.8085204E-05 (-0.6525329E-05)
number of electron 1151.9999978 magnetization
augmentation part 79.3054322 magnetization
free energy = -0.177263083082E+04 energy without entropy= -0.177281339276E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7498 2 -87.8563 3 -87.7294 4 -87.6714 5 -87.3158
6 -87.4740 7 -87.5257 8 -87.1915 9 -87.6837 10 -87.2465
11 -87.6826 12 -87.6902 13 -87.0285 14 -87.5977 15 -87.5142
16 -87.7102 17 -87.3384 18 -87.3842 19 -87.7239 20 -87.8031
21 -87.2189 22 -87.3283 23 -87.6669 24 -87.7810 25 -87.7256
26 -87.7407 27 -87.7842 28 -87.6620 29 -87.6975 30 -87.3176
31 -87.6759 32 -87.1458 33 -87.6483 34 -87.5131 35 -87.2166
36 -87.1528 37 -87.7024 38 -87.5954 39 -87.7291 40 -87.7039
41 -87.7352 42 -87.6752 43 -87.7547 44 -87.7048 45 -87.7593
46 -87.6461 47 -87.7910 48 -87.7287 49 -87.6528 50 -87.1380
51 -87.6911 52 -87.6200 53 -87.6968 54 -87.4084 55 -87.5577
56 -87.1294 57 -87.6785 58 -87.5440 59 -87.5526 60 -87.6490
61 -87.5693 62 -87.5974 63 -87.6399 64 -87.6399 65 -87.1884
66 -87.6134 67 -87.5577 68 -87.6097 69 -87.6594 70 -87.2865
71 -87.7276 72 -87.7582 73 -73.5480 74 -73.6440 75 -73.5899
76 -73.5209 77 -73.6299 78 -73.5245 79 -73.4779 80 -73.4810
81 -73.5097 82 -73.4542 83 -73.5281 84 -73.3374 85 -73.5735
86 -73.7180 87 -73.5696 88 -73.4972 89 -73.5862 90 -73.6853
91 -73.5071 92 -73.5632 93 -73.3077 94 -73.3641 95 -73.5201
96 -73.2694 97 -73.5919 98 -73.5994 99 -73.5435 100 -73.5955
101 -73.5036 102 -73.5589 103 -73.4885 104 -73.5560 105 -73.8354
106 -73.5574 107 -73.7213 108 -73.5366 109 -73.4598 110 -73.4942
111 -73.4860 112 -73.7268 113 -73.6734 114 -73.7217 115 -73.5610
116 -73.5660 117 -73.5727 118 -73.6686 119 -73.5099 120 -73.5881
121 -73.5683 122 -73.5111 123 -73.6533 124 -73.6176 125 -73.6062
126 -73.4120 127 -73.4413 128 -73.3330 129 -73.5121 130 -73.7639
131 -73.6961 132 -73.3757 133 -73.4620 134 -73.5030 135 -73.4321
136 -73.6556 137 -73.4452 138 -73.6122 139 -73.5330 140 -73.5726
141 -73.5438 142 -73.5300 143 -73.5906 144 -73.5557 145 -73.5034
146 -73.5183 147 -73.6127 148 -73.7355 149 -73.6073 150 -73.5031
151 -73.6553 152 -73.5933 153 -73.6019 154 -73.5854 155 -73.5820
156 -73.7215 157 -73.4999 158 -73.5979 159 -73.7364 160 -73.5482
161 -73.5328 162 -73.5595 163 -73.4060 164 -73.5651 165 -73.3947
166 -73.5848 167 -73.4884 168 -73.3622 169 -73.5856 170 -73.5734
171 -73.5181 172 -73.3865 173 -73.4126 174 -73.3317 175 -73.5143
176 -73.6445 177 -73.5735 178 -73.4551 179 -73.4849 180 -73.5123
181 -73.5860 182 -73.4848 183 -73.5450 184 -73.4525 185 -73.5337
186 -73.5941 187 -73.5240 188 -73.5301 189 -73.5261 190 -73.5565
191 -73.5601 192 -73.5006 193 -73.4721 194 -73.5817 195 -73.4541
196 -73.3518 197 -73.5667 198 -73.6143 199 -73.5328 200 -73.6138
201 -73.5270 202 -73.6012 203 -73.5650 204 -73.6102 205 -73.6203
206 -73.7467 207 -73.5247 208 -50.8413 209 -50.9239 210 -50.8648
211 -50.9014 212 -50.9355 213 -50.8829 214 -50.7640 215 -50.9724
216 -50.7216 217 -35.0213 218 -35.0924 219 -35.0657 220 -35.1925
221 -35.2312 222 -35.0836 223 -35.0340 224 -35.1245 225 -35.1349
226 -35.0769 227 -35.1029 228 -35.0982 229 -35.2173 230 -35.1161
231 -35.1316 232 -35.0640 233 -35.0831 234 -35.0747
E-fermi : 0.2867 XC(G=0): -8.4328 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2229 2.00000
2 -19.0714 2.00000
3 -19.0504 2.00000
4 -19.0171 2.00000
5 -19.0066 2.00000
6 -18.9764 2.00000
7 -18.9643 2.00000
8 -18.9060 2.00000
9 -18.8808 2.00000
10 -18.8663 2.00000
11 -18.8611 2.00000
12 -18.8462 2.00000
13 -18.8169 2.00000
14 -18.8125 2.00000
15 -18.7963 2.00000
16 -18.7658 2.00000
17 -18.7365 2.00000
18 -18.7167 2.00000
19 -18.7120 2.00000
20 -18.6895 2.00000
21 -18.6573 2.00000
22 -18.6397 2.00000
23 -18.6302 2.00000
24 -18.6051 2.00000
25 -18.5939 2.00000
26 -18.5694 2.00000
27 -18.5291 2.00000
28 -18.4921 2.00000
29 -18.4487 2.00000
30 -18.4262 2.00000
31 -18.4098 2.00000
32 -18.3679 2.00000
33 -18.3583 2.00000
34 -18.3265 2.00000
35 -18.3160 2.00000
36 -18.2667 2.00000
37 -18.2514 2.00000
38 -18.2217 2.00000
39 -18.2094 2.00000
40 -18.1364 2.00000
41 -18.1232 2.00000
42 -18.1029 2.00000
43 -18.0546 2.00000
44 -18.0302 2.00000
45 -18.0032 2.00000
46 -17.9742 2.00000
47 -17.9415 2.00000
48 -17.9159 2.00000
49 -17.9003 2.00000
50 -17.8915 2.00000
51 -17.8505 2.00000
52 -17.8407 2.00000
53 -17.8004 2.00000
54 -17.7933 2.00000
55 -17.7842 2.00000
56 -17.7658 2.00000
57 -17.7603 2.00000
58 -17.7377 2.00000
59 -17.7323 2.00000
60 -17.7032 2.00000
61 -17.6971 2.00000
62 -17.6631 2.00000
63 -17.6448 2.00000
64 -17.6244 2.00000
65 -17.6170 2.00000
66 -17.5982 2.00000
67 -17.5591 2.00000
68 -17.4968 2.00000
69 -17.4653 2.00000
70 -17.4594 2.00000
71 -17.4237 2.00000
72 -17.4029 2.00000
73 -17.3873 2.00000
74 -17.3864 2.00000
75 -17.3589 2.00000
76 -17.3541 2.00000
77 -17.3528 2.00000
78 -17.3375 2.00000
79 -17.3302 2.00000
80 -17.3248 2.00000
81 -17.3151 2.00000
82 -17.3090 2.00000
83 -17.3047 2.00000
84 -17.2998 2.00000
85 -17.2883 2.00000
86 -17.2837 2.00000
87 -17.2809 2.00000
88 -17.2742 2.00000
89 -17.2735 2.00000
90 -17.2635 2.00000
91 -17.2608 2.00000
92 -17.2524 2.00000
93 -17.2513 2.00000
94 -17.2482 2.00000
95 -17.2463 2.00000
96 -17.2395 2.00000
97 -17.2366 2.00000
98 -17.2324 2.00000
99 -17.2306 2.00000
100 -17.2216 2.00000
101 -17.2194 2.00000
102 -17.2085 2.00000
103 -17.2002 2.00000
104 -17.1918 2.00000
105 -17.1890 2.00000
106 -17.1858 2.00000
107 -17.1815 2.00000
108 -17.1783 2.00000
109 -17.1745 2.00000
110 -17.1729 2.00000
111 -17.1685 2.00000
112 -17.1648 2.00000
113 -17.1566 2.00000
114 -17.1534 2.00000
115 -17.1474 2.00000
116 -17.1417 2.00000
117 -17.1390 2.00000
118 -17.1318 2.00000
119 -17.1280 2.00000
120 -17.1240 2.00000
121 -17.1212 2.00000
122 -17.1166 2.00000
123 -17.1161 2.00000
124 -17.1076 2.00000
125 -17.1070 2.00000
126 -17.1024 2.00000
127 -17.0843 2.00000
128 -17.0781 2.00000
129 -17.0707 2.00000
130 -17.0649 2.00000
131 -17.0575 2.00000
132 -17.0431 2.00000
133 -17.0149 2.00000
134 -16.9839 2.00000
135 -16.9344 2.00000
136 -10.5630 2.00000
137 -10.5248 2.00000
138 -10.4715 2.00000
139 -10.4188 2.00000
140 -10.4139 2.00000
141 -10.3887 2.00000
142 -10.3697 2.00000
143 -10.3472 2.00000
144 -10.3296 2.00000
145 -9.2030 2.00000
146 -8.7652 2.00000
147 -8.7299 2.00000
148 -8.6804 2.00000
149 -8.6633 2.00000
150 -8.5538 2.00000
151 -8.5337 2.00000
152 -8.4139 2.00000
153 -8.3712 2.00000
154 -8.3327 2.00000
155 -8.3211 2.00000
156 -8.3102 2.00000
157 -8.2932 2.00000
158 -8.2250 2.00000
159 -8.1917 2.00000
160 -8.1679 2.00000
161 -8.1275 2.00000
162 -8.1076 2.00000
163 -8.0589 2.00000
164 -7.9430 2.00000
165 -7.9046 2.00000
166 -7.8876 2.00000
167 -7.8530 2.00000
168 -7.8478 2.00000
169 -7.8166 2.00000
170 -7.7570 2.00000
171 -7.7226 2.00000
172 -7.6665 2.00000
173 -7.6134 2.00000
174 -7.5596 2.00000
175 -7.4835 2.00000
176 -7.2664 2.00000
177 -7.2314 2.00000
178 -7.2074 2.00000
179 -7.1966 2.00000
180 -7.1504 2.00000
181 -7.1246 2.00000
182 -7.1021 2.00000
183 -7.0488 2.00000
184 -6.9771 2.00000
185 -6.9282 2.00000
186 -6.6503 2.00000
187 -6.6366 2.00000
188 -6.6056 2.00000
189 -6.5595 2.00000
190 -6.5011 2.00000
191 -6.4744 2.00000
192 -6.4579 2.00000
193 -6.4493 2.00000
194 -6.4204 2.00000
195 -6.4062 2.00000
196 -6.3753 2.00000
197 -6.2887 2.00000
198 -6.2673 2.00000
199 -6.2389 2.00000
200 -6.2099 2.00000
201 -6.1696 2.00000
202 -6.1190 2.00000
203 -6.0874 2.00000
204 -6.0644 2.00000
205 -6.0301 2.00000
206 -6.0222 2.00000
207 -5.9776 2.00000
208 -5.9336 2.00000
209 -5.9174 2.00000
210 -5.8869 2.00000
211 -5.7953 2.00000
212 -5.7821 2.00000
213 -5.7075 2.00000
214 -5.6998 2.00000
215 -5.6626 2.00000
216 -5.6233 2.00000
217 -5.4775 2.00000
218 -5.4655 2.00000
219 -5.4396 2.00000
220 -5.3849 2.00000
221 -5.3757 2.00000
222 -5.3693 2.00000
223 -5.3633 2.00000
224 -5.3464 2.00000
225 -5.3362 2.00000
226 -5.3182 2.00000
227 -5.3018 2.00000
228 -5.2938 2.00000
229 -5.2834 2.00000
230 -5.2774 2.00000
231 -5.2627 2.00000
232 -5.2571 2.00000
233 -5.2350 2.00000
234 -5.2195 2.00000
235 -5.2149 2.00000
236 -5.2038 2.00000
237 -5.1948 2.00000
238 -5.1889 2.00000
239 -5.1640 2.00000
240 -5.1566 2.00000
241 -5.1542 2.00000
242 -5.1446 2.00000
243 -5.1372 2.00000
244 -5.1295 2.00000
245 -5.1269 2.00000
246 -5.1238 2.00000
247 -5.1086 2.00000
248 -5.1024 2.00000
249 -5.0890 2.00000
250 -5.0829 2.00000
251 -5.0801 2.00000
252 -5.0739 2.00000
253 -5.0682 2.00000
254 -5.0537 2.00000
255 -5.0475 2.00000
256 -5.0395 2.00000
257 -5.0343 2.00000
258 -5.0241 2.00000
259 -5.0139 2.00000
260 -4.9970 2.00000
261 -4.9767 2.00000
262 -4.9701 2.00000
263 -4.9651 2.00000
264 -4.9629 2.00000
265 -4.9568 2.00000
266 -4.9368 2.00000
267 -4.9234 2.00000
268 -4.9139 2.00000
269 -4.9078 2.00000
270 -4.9008 2.00000
271 -4.8729 2.00000
272 -4.8654 2.00000
273 -4.8448 2.00000
274 -4.8264 2.00000
275 -4.8146 2.00000
276 -4.8075 2.00000
277 -4.7852 2.00000
278 -4.7695 2.00000
279 -4.7376 2.00000
280 -3.7438 2.00000
281 -3.6839 2.00000
282 -3.6432 2.00000
283 -3.6261 2.00000
284 -3.6240 2.00000
285 -3.5594 2.00000
286 -3.5227 2.00000
287 -3.5164 2.00000
288 -3.5039 2.00000
289 -3.4665 2.00000
290 -3.4245 2.00000
291 -3.4058 2.00000
292 -3.3925 2.00000
293 -3.3541 2.00000
294 -3.3426 2.00000
295 -3.3198 2.00000
296 -3.2934 2.00000
297 -3.2270 2.00000
298 -3.0624 2.00000
299 -3.0455 2.00000
300 -3.0315 2.00000
301 -3.0106 2.00000
302 -3.0052 2.00000
303 -2.9837 2.00000
304 -2.9677 2.00000
305 -2.9435 2.00000
306 -2.9388 2.00000
307 -2.9141 2.00000
308 -2.9134 2.00000
309 -2.9067 2.00000
310 -2.8911 2.00000
311 -2.8834 2.00000
312 -2.8753 2.00000
313 -2.8716 2.00000
314 -2.8632 2.00000
315 -2.8519 2.00000
316 -2.8443 2.00000
317 -2.8249 2.00000
318 -2.8075 2.00000
319 -2.8010 2.00000
320 -2.7840 2.00000
321 -2.7687 2.00000
322 -2.7485 2.00000
323 -2.7404 2.00000
324 -2.7309 2.00000
325 -2.7101 2.00000
326 -2.6942 2.00000
327 -2.6931 2.00000
328 -2.6644 2.00000
329 -2.6566 2.00000
330 -2.6467 2.00000
331 -2.6265 2.00000
332 -2.6204 2.00000
333 -2.5914 2.00000
334 -2.5830 2.00000
335 -2.5797 2.00000
336 -2.5578 2.00000
337 -2.5568 2.00000
338 -2.5448 2.00000
339 -2.5176 2.00000
340 -2.5136 2.00000
341 -2.5044 2.00000
342 -2.4994 2.00000
343 -2.4870 2.00000
344 -2.4784 2.00000
345 -2.4727 2.00000
346 -2.4517 2.00000
347 -2.4507 2.00000
348 -2.4468 2.00000
349 -2.4447 2.00000
350 -2.4165 2.00000
351 -2.4070 2.00000
352 -2.3953 2.00000
353 -2.3892 2.00000
354 -2.3815 2.00000
355 -2.3715 2.00000
356 -2.3568 2.00000
357 -2.3476 2.00000
358 -2.3436 2.00000
359 -2.3199 2.00000
360 -2.3126 2.00000
361 -2.2966 2.00000
362 -2.2745 2.00000
363 -2.2657 2.00000
364 -2.2571 2.00000
365 -2.2507 2.00000
366 -2.2360 2.00000
367 -2.2126 2.00000
368 -2.1946 2.00000
369 -2.1828 2.00000
370 -2.1712 2.00000
371 -2.1559 2.00000
372 -2.1384 2.00000
373 -2.1258 2.00000
374 -2.1169 2.00000
375 -2.1083 2.00000
376 -2.0978 2.00000
377 -2.0842 2.00000
378 -2.0825 2.00000
379 -2.0665 2.00000
380 -2.0516 2.00000
381 -2.0441 2.00000
382 -2.0414 2.00000
383 -2.0307 2.00000
384 -2.0225 2.00000
385 -2.0107 2.00000
386 -2.0014 2.00000
387 -1.9946 2.00000
388 -1.9851 2.00000
389 -1.9755 2.00000
390 -1.9735 2.00000
391 -1.9602 2.00000
392 -1.9571 2.00000
393 -1.9399 2.00000
394 -1.9334 2.00000
395 -1.9134 2.00000
396 -1.9015 2.00000
397 -1.8920 2.00000
398 -1.8826 2.00000
399 -1.8787 2.00000
400 -1.8736 2.00000
401 -1.8605 2.00000
402 -1.8517 2.00000
403 -1.8456 2.00000
404 -1.8294 2.00000
405 -1.8246 2.00000
406 -1.8150 2.00000
407 -1.8060 2.00000
408 -1.7977 2.00000
409 -1.7853 2.00000
410 -1.7802 2.00000
411 -1.7740 2.00000
412 -1.7645 2.00000
413 -1.7505 2.00000
414 -1.7388 2.00000
415 -1.7330 2.00000
416 -1.7220 2.00000
417 -1.7098 2.00000
418 -1.7000 2.00000
419 -1.6934 2.00000
420 -1.6877 2.00000
421 -1.6745 2.00000
422 -1.6600 2.00000
423 -1.6574 2.00000
424 -1.6553 2.00000
425 -1.6450 2.00000
426 -1.6360 2.00000
427 -1.6131 2.00000
428 -1.6089 2.00000
429 -1.5984 2.00000
430 -1.5822 2.00000
431 -1.5798 2.00000
432 -1.5697 2.00000
433 -1.5648 2.00000
434 -1.5638 2.00000
435 -1.5559 2.00000
436 -1.5393 2.00000
437 -1.5251 2.00000
438 -1.5049 2.00000
439 -1.4999 2.00000
440 -1.4840 2.00000
441 -1.4708 2.00000
442 -1.4632 2.00000
443 -1.4385 2.00000
444 -1.4342 2.00000
445 -1.4150 2.00000
446 -1.4025 2.00000
447 -1.3921 2.00000
448 -1.3815 2.00000
449 -1.3720 2.00000
450 -1.3675 2.00000
451 -1.3597 2.00000
452 -1.3486 2.00000
453 -1.3330 2.00000
454 -1.3296 2.00000
455 -1.3216 2.00000
456 -1.3081 2.00000
457 -1.3028 2.00000
458 -1.2999 2.00000
459 -1.2838 2.00000
460 -1.2741 2.00000
461 -1.2615 2.00000
462 -1.2434 2.00000
463 -1.2321 2.00000
464 -1.2149 2.00000
465 -1.2110 2.00000
466 -1.2078 2.00000
467 -1.1961 2.00000
468 -1.1822 2.00000
469 -1.1750 2.00000
470 -1.1650 2.00000
471 -1.1417 2.00000
472 -1.1259 2.00000
473 -1.1131 2.00000
474 -1.0994 2.00000
475 -1.0878 2.00000
476 -1.0792 2.00000
477 -1.0667 2.00000
478 -1.0440 2.00000
479 -1.0347 2.00000
480 -1.0056 2.00000
481 -1.0008 2.00000
482 -0.9956 2.00000
483 -0.9809 2.00000
484 -0.9661 2.00000
485 -0.9539 2.00000
486 -0.9404 2.00000
487 -0.9318 2.00000
488 -0.9252 2.00000
489 -0.9090 2.00000
490 -0.9000 2.00000
491 -0.8931 2.00000
492 -0.8835 2.00000
493 -0.8731 2.00000
494 -0.8548 2.00000
495 -0.8456 2.00000
496 -0.8359 2.00000
497 -0.8277 2.00000
498 -0.8172 2.00000
499 -0.8104 2.00000
500 -0.8087 2.00000
501 -0.7908 2.00000
502 -0.7823 2.00000
503 -0.7743 2.00000
504 -0.7635 2.00000
505 -0.7463 2.00000
506 -0.7369 2.00000
507 -0.7298 2.00000
508 -0.7240 2.00000
509 -0.7135 2.00000
510 -0.7106 2.00000
511 -0.7041 2.00000
512 -0.6957 2.00000
513 -0.6827 2.00000
514 -0.6763 2.00000
515 -0.6679 2.00000
516 -0.6593 2.00000
517 -0.6481 2.00000
518 -0.6348 2.00000
519 -0.6196 2.00000
520 -0.6102 2.00000
521 -0.6041 2.00000
522 -0.5940 2.00000
523 -0.5858 2.00000
524 -0.5752 2.00000
525 -0.5683 2.00000
526 -0.5582 2.00000
527 -0.5436 2.00000
528 -0.5333 2.00000
529 -0.5267 2.00000
530 -0.5110 2.00000
531 -0.5055 2.00000
532 -0.4825 2.00000
533 -0.4667 2.00000
534 -0.4502 2.00000
535 -0.4359 2.00000
536 -0.4304 2.00000
537 -0.4268 2.00001
538 -0.4182 2.00001
539 -0.4076 2.00001
540 -0.3878 2.00002
541 -0.3739 2.00003
542 -0.3682 2.00004
543 -0.3615 2.00005
544 -0.3516 2.00006
545 -0.3326 2.00011
546 -0.3240 2.00014
547 -0.3130 2.00019
548 -0.3103 2.00020
549 -0.2911 2.00034
550 -0.2788 2.00047
551 -0.2694 2.00060
552 -0.2592 2.00078
553 -0.2387 2.00129
554 -0.2305 2.00156
555 -0.2261 2.00173
556 -0.2150 2.00223
557 -0.1997 2.00312
558 -0.1786 2.00486
559 -0.1676 2.00604
560 -0.1474 2.00887
561 -0.1302 2.01207
562 -0.1144 2.01570
563 -0.1068 2.01773
564 -0.1011 2.01937
565 -0.0770 2.02748
566 -0.0504 2.03838
567 -0.0338 2.04593
568 0.0171 2.06698
569 0.0385 2.07084
570 0.0751 2.06031
571 0.0910 2.04555
572 0.1100 2.01686
573 0.1147 2.00770
574 0.1378 1.94878
575 0.1515 1.90247
576 0.1986 1.67108
577 5.6851 0.00000
578 6.6691 0.00000
579 6.7112 0.00000
580 6.7331 0.00000
581 6.7538 0.00000
582 6.8267 0.00000
583 6.8608 0.00000
584 7.3099 0.00000
585 7.3718 0.00000
586 7.4118 0.00000
587 7.4515 0.00000
588 7.4567 0.00000
589 7.4749 0.00000
590 7.4898 0.00000
591 7.5125 0.00000
592 7.5308 0.00000
593 7.5689 0.00000
594 7.6086 0.00000
595 7.6411 0.00000
596 7.9109 0.00000
597 7.9575 0.00000
598 7.9705 0.00000
599 8.0153 0.00000
600 8.0325 0.00000
601 8.0608 0.00000
602 8.0632 0.00000
603 8.1227 0.00000
604 8.1605 0.00000
605 8.1827 0.00000
606 8.2235 0.00000
607 8.2420 0.00000
608 8.2761 0.00000
609 8.3209 0.00000
610 8.3324 0.00000
611 8.3601 0.00000
612 8.3717 0.00000
613 8.4028 0.00000
614 8.4093 0.00000
615 8.4445 0.00000
616 8.4749 0.00000
617 8.4855 0.00000
618 8.5354 0.00000
619 8.5659 0.00000
620 8.5782 0.00000
621 8.5913 0.00000
622 8.6185 0.00000
623 8.6375 0.00000
624 8.6510 0.00000
625 8.6710 0.00000
626 8.6975 0.00000
627 8.7194 0.00000
628 8.7395 0.00000
629 8.7569 0.00000
630 8.7624 0.00000
631 8.7916 0.00000
632 8.8037 0.00000
633 8.8155 0.00000
634 8.8541 0.00000
635 8.8983 0.00000
636 8.9281 0.00000
637 8.9295 0.00000
638 8.9461 0.00000
639 8.9838 0.00000
640 8.9944 0.00000
641 9.0193 0.00000
642 9.0266 0.00000
643 9.0410 0.00000
644 9.0627 0.00000
645 9.0699 0.00000
646 9.0900 0.00000
647 9.1040 0.00000
648 9.1237 0.00000
649 9.1279 0.00000
650 9.1503 0.00000
651 9.1815 0.00000
652 9.2055 0.00000
653 9.2102 0.00000
654 9.2239 0.00000
655 9.2415 0.00000
656 9.2533 0.00000
657 9.2686 0.00000
658 9.2786 0.00000
659 9.3080 0.00000
660 9.3175 0.00000
661 9.3236 0.00000
662 9.3431 0.00000
663 9.3570 0.00000
664 9.3689 0.00000
665 9.3759 0.00000
666 9.3972 0.00000
667 9.4209 0.00000
668 9.4316 0.00000
669 9.4452 0.00000
670 9.4543 0.00000
671 9.4659 0.00000
672 9.4968 0.00000
673 9.5013 0.00000
674 9.5192 0.00000
675 9.5373 0.00000
676 9.5393 0.00000
677 9.5626 0.00000
678 9.5816 0.00000
679 9.5877 0.00000
680 9.6061 0.00000
681 9.6087 0.00000
682 9.6316 0.00000
683 9.6382 0.00000
684 9.6444 0.00000
685 9.6678 0.00000
686 9.6816 0.00000
687 9.6994 0.00000
688 9.7084 0.00000
689 9.7144 0.00000
690 9.7256 0.00000
691 9.7428 0.00000
692 9.7481 0.00000
693 9.7538 0.00000
694 9.7699 0.00000
695 9.7990 0.00000
696 9.8084 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.904 26.379 0.001 -0.003 -0.000 0.003 -0.006 -0.000
26.379 36.813 0.002 -0.004 -0.000 0.003 -0.008 -0.001
0.001 0.002 4.236 -0.000 0.000 7.899 -0.000 0.000
-0.003 -0.004 -0.000 4.236 -0.000 -0.000 7.899 -0.000
-0.000 -0.000 0.000 -0.000 4.236 0.000 -0.000 7.898
0.003 0.003 7.899 -0.000 0.000 14.737 -0.001 0.001
-0.006 -0.008 -0.000 7.899 -0.000 -0.001 14.737 -0.000
-0.000 -0.001 0.000 -0.000 7.898 0.001 -0.000 14.736
total augmentation occupancy for first ion, spin component: 1
13.206 -6.989 0.127 0.230 0.155 -0.047 -0.093 -0.062
-6.989 3.830 -0.088 -0.128 -0.098 0.030 0.052 0.037
0.127 -0.088 6.050 0.067 -0.355 -1.992 -0.023 0.137
0.230 -0.128 0.067 6.417 -0.085 -0.023 -2.142 0.027
0.155 -0.098 -0.355 -0.085 5.741 0.137 0.027 -1.874
-0.047 0.030 -1.992 -0.023 0.137 0.676 0.009 -0.052
-0.093 0.052 -0.023 -2.142 0.027 0.009 0.734 -0.010
-0.062 0.037 0.137 0.027 -1.874 -0.052 -0.010 0.631
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13805.03995-13485.62812-11119.01913 177.21925 358.20517 174.44820
Hartree 9402.76881 9515.39951 10068.19024 84.19073 169.57640 68.15153
E(xc) -5309.14197 -5308.41199 -5305.51840 0.21804 0.29661 0.13169
Local -12420.29728-12813.50226-15525.00061 -254.86547 -501.10442 -225.32034
n-local -1143.93436 -1147.65916 -1060.66781 2.40751 3.51816 2.05454
augment 587.51122 586.39699 567.05213 -0.52907 -1.74661 -1.11343
Kinetic 21250.99688 21208.35710 20847.91699 -8.90004 -39.95959 -23.39081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4906593 -16.4019395 -98.4005876 -0.2590463 -11.2142893 -5.0386225
in kB -4.2590147 -8.2274060 -49.3588933 -0.1299407 -5.6252196 -2.5274323
external PRESSURE = -20.6151047 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.200E+01 -.217E+02 0.145E+02 -.178E+01 0.214E+02 -.132E+02 -.276E+00 0.185E+00 -.131E+01 -.151E-02 0.150E-02 0.193E-02
0.116E+02 -.393E+01 -.584E+01 -.114E+02 0.579E+01 0.617E+01 -.296E+00 -.176E+01 -.104E+00 0.109E-02 0.460E-03 -.265E-02
0.115E+02 -.576E+01 0.888E+01 -.106E+02 0.534E+01 -.782E+01 -.582E+00 0.449E+00 -.129E+01 -.353E-02 0.226E-04 0.109E-02
0.705E+01 -.127E+01 -.535E+01 -.814E+01 0.144E+01 0.582E+01 0.114E+01 -.438E-02 -.403E+00 -.121E-02 -.137E-02 -.142E-02
0.413E+02 -.169E+02 0.415E+02 -.432E+02 0.141E+02 -.441E+02 0.196E+01 0.270E+01 0.254E+01 -.140E-02 0.592E-03 -.176E-02
0.533E+01 -.506E+02 0.386E+02 -.783E+01 0.536E+02 -.422E+02 0.229E+01 -.278E+01 0.356E+01 0.740E-03 -.808E-04 0.199E-02
0.122E+02 0.132E+02 0.133E+02 -.109E+02 -.120E+02 -.119E+02 -.126E+01 -.130E+01 -.136E+01 -.109E-02 0.665E-04 -.155E-02
-.143E+02 0.535E+02 -.224E+02 0.118E+02 -.568E+02 0.240E+02 0.273E+01 0.343E+01 -.154E+01 0.746E-03 -.102E-03 0.115E-02
-.554E+01 0.784E+01 -.297E+01 0.418E+01 -.777E+01 0.228E+01 0.130E+01 -.170E+00 0.640E+00 -.289E-02 -.505E-03 0.144E-02
0.571E+02 0.235E+01 -.453E+02 -.584E+02 -.109E+01 0.483E+02 0.122E+01 -.117E+01 -.311E+01 -.158E-02 -.218E-02 -.511E-03
0.172E+02 -.664E+00 0.571E+01 -.160E+02 0.760E+00 -.509E+01 -.119E+01 -.256E-01 -.549E+00 -.384E-02 -.132E-02 -.315E-03
0.750E+01 -.311E+01 -.799E+01 -.843E+01 0.225E+01 0.703E+01 0.102E+01 0.887E+00 0.947E+00 -.465E-02 -.117E-02 0.574E-03
-.647E+02 0.136E+02 0.234E+02 0.671E+02 -.126E+02 -.249E+02 -.253E+01 -.109E+01 0.153E+01 -.194E-02 -.573E-04 -.234E-02
0.144E+02 0.149E+02 -.427E+01 -.133E+02 -.153E+02 0.359E+01 -.113E+01 0.261E+00 0.660E+00 -.560E-03 0.286E-03 0.153E-02
-.179E+01 0.192E+00 0.361E+00 0.202E+01 -.572E+00 -.131E+01 -.203E+00 0.557E+00 0.948E+00 -.165E-02 0.621E-03 0.469E-03
0.118E+02 -.320E+01 -.128E+01 -.118E+02 0.222E+01 0.134E+01 0.187E+00 0.841E+00 -.134E+00 -.132E-02 0.109E-02 0.207E-02
-.393E+02 0.136E+02 0.201E+02 0.441E+02 -.126E+02 -.214E+02 -.486E+01 -.112E+01 0.137E+01 -.212E-02 -.156E-03 -.551E-03
0.384E+02 0.771E+01 -.397E+02 -.411E+02 -.455E+01 0.426E+02 0.271E+01 -.316E+01 -.299E+01 -.887E-03 0.663E-03 0.135E-02
-.473E+01 0.984E+01 -.111E+02 0.341E+01 -.854E+01 0.999E+01 0.147E+01 -.127E+01 0.127E+01 -.227E-02 0.327E-03 -.702E-03
0.251E+02 -.324E+01 -.161E+02 -.234E+02 0.178E+01 0.137E+02 -.169E+01 0.141E+01 0.233E+01 -.409E-03 0.275E-02 -.709E-03
-.455E+02 0.116E+02 0.266E+02 0.501E+02 -.107E+02 -.277E+02 -.468E+01 -.844E+00 0.127E+01 -.115E-02 -.817E-03 -.274E-03
0.443E+02 0.102E+02 -.424E+02 -.463E+02 -.681E+01 0.444E+02 0.202E+01 -.352E+01 -.197E+01 -.148E-02 -.179E-03 -.695E-04
-.485E+00 -.334E+01 -.124E+01 -.532E+00 0.434E+01 0.337E+00 0.116E+01 -.955E+00 0.102E+01 -.151E-02 -.907E-03 0.695E-03
0.117E+02 -.119E+02 -.547E+01 -.105E+02 0.983E+01 0.421E+01 -.108E+01 0.214E+01 0.113E+01 -.260E-04 -.112E-02 0.761E-04
0.376E+01 -.278E+02 0.180E+02 -.296E+01 0.267E+02 -.166E+02 -.911E+00 0.109E+01 -.140E+01 0.634E-03 0.943E-03 0.162E-02
-.168E+02 -.194E+01 0.254E+01 0.156E+02 0.239E+01 -.157E+01 0.112E+01 -.522E+00 -.101E+01 0.111E-02 0.250E-03 -.156E-02
0.472E+01 -.264E+01 0.140E+02 -.464E+01 0.193E+01 -.135E+02 0.772E-02 0.623E+00 -.510E+00 0.714E-03 -.200E-02 -.212E-03
-.411E+01 0.634E+01 0.894E+01 0.403E+01 -.568E+01 -.806E+01 -.195E-01 -.600E+00 -.884E+00 0.269E-02 -.264E-02 -.164E-02
0.907E+01 -.142E+02 -.389E+01 -.767E+01 0.137E+02 0.430E+01 -.143E+01 0.302E+00 -.287E+00 0.177E-02 0.156E-04 -.198E-02
-.698E+00 -.527E+02 0.510E+02 -.197E+01 0.547E+02 -.535E+02 0.261E+01 -.196E+01 0.232E+01 0.123E-02 0.352E-03 0.171E-02
0.163E+02 0.640E+01 -.394E+01 -.152E+02 -.652E+01 0.454E+01 -.107E+01 0.926E-01 -.434E+00 0.117E-02 -.690E-03 -.118E-02
-.664E+01 0.605E+02 -.244E+02 0.515E+01 -.640E+02 0.257E+02 0.165E+01 0.364E+01 -.127E+01 0.967E-03 -.517E-03 0.785E-03
-.706E+01 0.616E+01 -.764E+01 0.666E+01 -.597E+01 0.621E+01 0.263E+00 -.118E+00 0.144E+01 0.157E-02 -.325E-02 -.881E-03
0.952E+01 0.332E+01 -.329E+01 -.746E+01 -.342E+01 0.206E+01 -.208E+01 0.820E-01 0.112E+01 0.221E-02 -.368E-02 0.175E-02
-.247E+02 0.641E+01 -.366E+02 0.273E+02 -.848E+01 0.400E+02 -.263E+01 0.214E+01 -.325E+01 -.222E-03 0.124E-02 -.298E-02
0.453E+02 -.138E+02 0.256E+02 -.493E+02 0.119E+02 -.273E+02 0.415E+01 0.190E+01 0.176E+01 0.489E-02 0.281E-02 -.307E-03
-.174E+01 0.116E+02 -.681E+01 0.107E+01 -.114E+02 0.581E+01 0.517E+00 -.808E-01 0.104E+01 0.148E-02 -.211E-02 0.296E-03
-.102E+02 0.108E+02 -.486E+01 0.997E+01 -.115E+02 0.497E+01 0.127E+00 0.671E+00 -.151E+00 0.231E-02 0.292E-03 0.205E-02
0.687E+01 0.222E+01 -.426E+00 -.677E+01 -.200E+01 0.274E+00 -.462E-01 -.117E+00 0.992E-01 0.950E-03 0.514E-03 0.133E-02
0.219E+01 0.772E+01 -.293E+01 -.150E+01 -.765E+01 0.282E+01 -.673E+00 -.154E+00 -.105E-01 0.124E-02 0.913E-04 0.154E-02
0.614E+01 -.349E+01 -.352E+01 -.517E+01 0.190E+01 0.348E+01 -.872E+00 0.154E+01 0.213E+00 0.610E-03 0.148E-02 -.137E-02
-.893E+01 0.787E+01 0.106E+02 0.813E+01 -.775E+01 -.100E+02 0.830E+00 -.288E+00 -.532E+00 0.273E-02 0.238E-02 0.568E-03
-.829E+01 0.138E+02 -.487E+00 0.659E+01 -.114E+02 0.753E+00 0.163E+01 -.247E+01 -.162E+00 0.418E-03 0.218E-02 0.139E-03
0.139E+02 -.864E+00 -.151E+02 -.119E+02 0.540E+00 0.136E+02 -.197E+01 0.414E+00 0.138E+01 0.233E-02 0.198E-02 0.106E-02
0.147E+02 -.178E+01 0.826E+00 -.132E+02 0.136E+01 -.989E+00 -.174E+01 0.469E+00 0.423E+00 0.195E-02 0.124E-02 -.241E-03
-.133E+02 0.966E+01 -.148E+01 0.132E+02 -.971E+01 0.172E+01 -.230E-01 -.743E-01 -.220E+00 0.193E-02 -.609E-04 -.680E-04
-.901E+01 0.274E+00 -.137E+01 0.794E+01 0.126E+01 0.109E+01 0.103E+01 -.159E+01 0.314E+00 0.514E-03 0.170E-03 -.410E-03
0.300E+01 -.134E+02 0.206E+01 -.158E+01 0.128E+02 -.173E+01 -.141E+01 0.769E+00 -.466E+00 0.128E-02 -.590E-03 0.285E-03
-.286E+01 -.162E+02 0.137E+02 0.372E+01 0.164E+02 -.128E+02 -.889E+00 -.516E+00 -.103E+01 0.305E-03 0.259E-02 0.236E-02
-.608E+02 -.899E+01 -.219E+02 0.643E+02 0.758E+01 0.233E+02 -.366E+01 0.149E+01 -.132E+01 -.156E-02 0.160E-02 -.290E-02
-.269E+01 -.884E+01 0.802E+01 0.310E+01 0.815E+01 -.777E+01 -.424E+00 0.697E+00 -.364E+00 0.235E-02 0.426E-03 0.908E-03
-.172E+02 0.725E+01 0.184E+01 0.161E+02 -.706E+01 -.992E+00 0.113E+01 -.293E+00 -.837E+00 -.159E-02 0.141E-02 -.221E-02
-.425E+01 -.810E+01 -.209E+01 0.565E+01 0.803E+01 0.253E+01 -.139E+01 -.414E-01 -.435E+00 -.933E-03 0.365E-03 -.282E-02
-.556E+01 -.602E+02 0.455E+02 0.306E+01 0.618E+02 -.478E+02 0.234E+01 -.153E+01 0.222E+01 -.586E-03 -.495E-03 0.190E-02
0.473E+01 0.160E+02 -.373E+01 -.394E+01 -.156E+02 0.471E+01 -.764E+00 -.548E+00 -.928E+00 0.581E-03 -.468E-03 -.117E-02
-.188E+02 0.582E+02 -.199E+02 0.170E+02 -.617E+02 0.214E+02 0.201E+01 0.364E+01 -.159E+01 -.138E-02 -.849E-04 0.201E-02
-.782E+01 0.541E+01 -.239E+01 0.736E+01 -.493E+01 0.218E+01 0.321E+00 -.398E+00 0.582E-02 0.127E-02 -.914E-03 0.287E-02
-.621E+01 0.517E+01 -.331E+01 0.799E+01 -.622E+01 0.261E+01 -.171E+01 0.116E+01 0.707E+00 -.138E-02 -.687E-03 -.390E-02
-.865E+00 -.278E+01 0.849E+01 0.919E+00 0.262E+01 -.823E+01 -.144E+00 0.262E+00 -.301E+00 0.434E-02 -.212E-02 -.383E-03
-.118E+02 0.265E+01 0.830E+01 0.112E+02 -.300E+01 -.785E+01 0.618E+00 0.337E+00 -.445E+00 -.119E-02 -.156E-02 -.110E-02
-.232E+02 0.689E+00 -.102E+02 0.215E+02 -.142E+01 0.890E+01 0.160E+01 0.918E+00 0.132E+01 0.221E-02 -.622E-03 -.138E-02
-.183E+01 0.466E+01 -.549E+01 0.236E+01 -.584E+01 0.538E+01 -.625E+00 0.908E+00 0.106E-01 -.137E-02 0.157E-02 0.294E-02
-.322E+01 -.118E+01 -.459E+01 0.326E+01 0.126E+01 0.459E+01 0.273E-01 -.248E-01 -.327E-01 0.152E-02 0.850E-03 0.226E-03
0.155E+01 0.749E+01 -.949E+01 -.910E+00 -.692E+01 0.935E+01 -.764E+00 -.473E+00 0.192E+00 -.503E-04 0.312E-03 0.205E-02
-.521E+02 0.175E+02 0.181E+02 0.567E+02 -.157E+02 -.197E+02 -.439E+01 -.167E+01 0.160E+01 0.245E-02 0.361E-03 0.642E-04
-.197E+02 0.323E+01 0.585E+01 0.190E+02 -.330E+01 -.548E+01 0.836E+00 0.213E-01 -.319E+00 -.239E-02 -.111E-02 -.845E-03
-.169E+02 -.140E+01 -.291E+01 0.157E+02 0.132E+01 0.232E+01 0.127E+01 0.168E+00 0.548E+00 0.954E-03 0.294E-03 0.327E-03
0.427E+01 0.132E+01 -.285E+01 -.283E+01 -.488E+00 0.321E+01 -.144E+01 -.737E+00 -.363E+00 -.925E-03 0.325E-03 -.655E-03
0.572E+00 -.271E+01 -.177E+01 0.534E+00 0.299E+01 0.185E+01 -.112E+01 -.202E+00 0.140E+00 0.846E-03 0.290E-03 -.161E-02
0.235E+02 0.604E+00 -.360E+02 -.260E+02 0.112E+01 0.395E+02 0.216E+01 -.169E+01 -.342E+01 -.619E-03 -.116E-03 0.234E-02
-.936E+01 -.122E+02 -.821E+01 0.843E+01 0.123E+02 0.710E+01 0.861E+00 -.123E+00 0.124E+01 0.164E-03 -.921E-03 -.148E-02
0.136E+02 0.863E+00 0.361E+01 -.117E+02 -.621E+00 -.388E+01 -.173E+01 -.104E-01 0.169E+00 -.415E-04 -.822E-03 0.129E-02
0.134E+02 -.692E+02 -.710E+02 -.148E+02 0.830E+02 0.878E+02 0.141E+01 -.137E+02 -.169E+02 -.260E-02 0.126E-02 0.936E-03
0.175E+02 0.236E+02 0.511E+02 -.174E+02 -.352E+02 -.660E+02 -.299E-01 0.116E+02 0.149E+02 0.633E-04 0.317E-04 -.216E-02
-.297E+01 -.532E+02 0.811E+02 0.469E+01 0.647E+02 -.958E+02 -.171E+01 -.113E+02 0.148E+02 -.263E-02 0.104E-02 0.283E-02
0.382E+02 0.334E+02 -.105E+03 -.391E+02 -.449E+02 0.123E+03 0.897E+00 0.114E+02 -.173E+02 -.177E-02 -.224E-02 -.196E-02
0.596E+02 -.197E+01 0.773E+02 -.723E+02 0.299E+01 -.925E+02 0.125E+02 -.104E+01 0.153E+02 -.283E-03 -.243E-02 -.817E-03
0.551E+02 0.109E+02 -.791E+02 -.678E+02 -.144E+02 0.952E+02 0.126E+02 0.342E+01 -.161E+02 -.429E-02 -.454E-03 -.133E-02
-.561E+01 -.641E+02 -.595E+02 0.181E+02 0.728E+02 0.745E+02 -.125E+02 -.859E+01 -.152E+02 0.113E-03 0.900E-03 -.281E-02
-.269E+02 -.723E+02 -.450E+02 0.392E+02 0.833E+02 0.597E+02 -.123E+02 -.110E+02 -.148E+02 -.898E-03 -.203E-02 -.213E-03
0.255E+02 -.256E+02 0.783E+02 -.293E+02 0.332E+02 -.906E+02 0.370E+01 -.762E+01 0.122E+02 -.196E-02 0.178E-03 -.363E-02
-.235E+01 0.939E+02 -.755E+02 0.522E+01 -.107E+03 0.920E+02 -.288E+01 0.133E+02 -.165E+02 -.353E-03 -.270E-03 0.211E-02
0.492E+02 0.369E+02 0.449E+02 -.597E+02 -.426E+02 -.577E+02 0.105E+02 0.581E+01 0.128E+02 0.117E-02 -.688E-03 0.362E-03
0.403E+02 -.669E+01 -.733E+02 -.510E+02 0.127E+02 0.895E+02 0.106E+02 -.593E+01 -.163E+02 0.106E-02 0.762E-03 0.180E-02
-.418E+02 -.939E+01 -.423E+02 0.536E+02 0.239E+01 0.587E+02 -.117E+02 0.700E+01 -.165E+02 -.789E-03 0.522E-03 0.264E-02
-.236E+02 -.378E+02 0.910E+02 0.348E+02 0.380E+02 -.105E+03 -.111E+02 -.138E+00 0.144E+02 -.361E-02 -.995E-04 0.270E-02
-.681E+01 -.215E+02 -.504E+02 0.104E+02 0.306E+02 0.630E+02 -.373E+01 -.921E+01 -.125E+02 -.502E-02 -.193E-03 0.545E-03
0.142E+02 0.638E+02 0.552E+02 -.928E+01 -.778E+02 -.722E+02 -.490E+01 0.139E+02 0.170E+02 -.472E-02 -.356E-02 -.167E-03
0.222E+02 -.421E+02 0.662E+02 -.255E+02 0.534E+02 -.815E+02 0.331E+01 -.113E+02 0.153E+02 -.475E-02 -.231E-02 -.105E-03
0.335E+02 0.201E+02 -.835E+02 -.355E+02 -.305E+02 0.978E+02 0.195E+01 0.105E+02 -.143E+02 -.349E-02 0.197E-03 0.716E-03
0.451E+02 -.416E+02 0.768E+02 -.593E+02 0.516E+02 -.940E+02 0.142E+02 -.101E+02 0.172E+02 -.553E-02 0.784E-07 -.151E-02
0.601E+02 0.382E+02 -.892E+02 -.741E+02 -.471E+02 0.107E+03 0.139E+02 0.895E+01 -.174E+02 -.633E-02 -.180E-02 0.224E-03
-.953E+02 0.546E+02 0.696E+02 0.110E+03 -.644E+02 -.860E+02 -.146E+02 0.984E+01 0.163E+02 -.319E-02 -.612E-03 -.501E-02
-.311E+02 -.193E+02 -.253E+02 0.356E+02 0.294E+02 0.370E+02 -.452E+01 -.982E+01 -.119E+02 -.227E-02 0.129E-03 -.263E-02
0.669E+01 0.573E+02 0.724E+02 -.450E+01 -.700E+02 -.897E+02 -.228E+01 0.128E+02 0.172E+02 -.103E-02 0.120E-02 0.278E-02
0.318E+02 -.200E+02 0.760E+02 -.453E+02 0.275E+02 -.920E+02 0.134E+02 -.756E+01 0.161E+02 -.279E-02 0.991E-03 -.110E-02
0.506E+02 0.245E+02 -.902E+02 -.566E+02 -.348E+02 0.106E+03 0.603E+01 0.103E+02 -.158E+02 -.254E-02 -.312E-03 0.947E-04
0.599E+02 -.263E+02 0.703E+02 -.724E+02 0.342E+02 -.844E+02 0.123E+02 -.797E+01 0.142E+02 0.494E-03 0.903E-03 0.175E-02
0.437E+02 0.449E+02 -.605E+02 -.550E+02 -.556E+02 0.732E+02 0.113E+02 0.107E+02 -.127E+02 -.169E-02 0.186E-02 0.250E-02
-.288E+02 -.148E+02 -.640E+02 0.416E+02 0.222E+02 0.776E+02 -.127E+02 -.731E+01 -.136E+02 -.399E-02 -.965E-03 0.139E-02
-.417E+02 0.353E+02 0.672E+02 0.547E+02 -.411E+02 -.838E+02 -.129E+02 0.581E+01 0.166E+02 -.235E-02 0.149E-02 0.470E-02
-.200E+02 -.406E+02 -.472E+02 0.256E+02 0.520E+02 0.625E+02 -.559E+01 -.115E+02 -.153E+02 -.436E-02 0.573E-03 -.277E-02
-.476E+01 0.667E+02 0.515E+02 0.115E+02 -.794E+02 -.696E+02 -.674E+01 0.126E+02 0.182E+02 -.144E-02 0.377E-02 -.461E-03
0.304E+02 -.101E+02 0.616E+02 -.392E+02 0.180E+02 -.759E+02 0.874E+01 -.799E+01 0.143E+02 -.252E-02 -.542E-03 -.865E-04
0.127E+02 0.252E+02 -.649E+02 -.129E+02 -.350E+02 0.775E+02 0.241E+00 0.971E+01 -.125E+02 0.652E-03 0.250E-02 -.208E-02
0.710E+02 -.251E+02 0.769E+02 -.862E+02 0.315E+02 -.966E+02 0.152E+02 -.634E+01 0.197E+02 -.492E-03 0.280E-02 -.348E-03
0.555E+02 0.346E+02 -.767E+02 -.671E+02 -.408E+02 0.916E+02 0.114E+02 0.615E+01 -.150E+02 -.128E-02 0.163E-02 -.145E-02
-.805E+02 0.277E+02 0.703E+02 0.935E+02 -.334E+02 -.848E+02 -.131E+02 0.571E+01 0.145E+02 -.373E-02 -.853E-03 -.683E-03
-.524E+02 -.341E+02 -.345E+02 0.623E+02 0.426E+02 0.484E+02 -.993E+01 -.863E+01 -.139E+02 -.182E-02 0.257E-03 -.124E-03
-.205E+02 0.642E+02 0.773E+02 0.295E+02 -.797E+02 -.977E+02 -.900E+01 0.155E+02 0.204E+02 -.652E-03 -.280E-03 -.322E-03
0.431E+02 -.139E+02 0.564E+02 -.551E+02 0.194E+02 -.681E+02 0.119E+02 -.557E+01 0.117E+02 -.185E-02 -.447E-03 0.186E-02
-.308E+02 -.111E+01 -.509E+02 0.389E+02 -.109E+02 0.642E+02 -.808E+01 0.118E+02 -.135E+02 0.125E-03 0.575E-03 0.184E-02
0.503E+02 -.485E+02 0.615E+02 -.646E+02 0.578E+02 -.771E+02 0.142E+02 -.930E+01 0.157E+02 0.123E-02 -.960E-03 -.123E-03
0.611E+02 0.324E+02 -.747E+02 -.745E+02 -.396E+02 0.909E+02 0.133E+02 0.717E+01 -.162E+02 -.970E-03 -.191E-02 0.414E-03
-.484E+02 0.636E+02 0.445E+02 0.614E+02 -.758E+02 -.554E+02 -.127E+02 0.122E+02 0.111E+02 -.358E-02 -.264E-04 0.994E-03
0.122E+02 -.796E+02 -.767E+02 -.147E+02 0.943E+02 0.960E+02 0.262E+01 -.145E+02 -.194E+02 0.833E-03 0.120E-02 0.164E-02
0.186E+02 0.365E+02 0.629E+02 -.251E+02 -.491E+02 -.768E+02 0.655E+01 0.124E+02 0.138E+02 0.262E-02 -.469E-05 -.215E-02
-.317E+02 -.499E+02 0.843E+02 0.403E+02 0.607E+02 -.985E+02 -.869E+01 -.108E+02 0.141E+02 0.105E-02 0.783E-03 0.221E-02
-.737E+01 0.536E+02 -.711E+02 0.792E+01 -.669E+02 0.880E+02 -.539E+00 0.133E+02 -.168E+02 0.293E-02 -.614E-02 -.218E-02
0.322E+02 -.134E+02 0.756E+02 -.434E+02 0.153E+02 -.904E+02 0.113E+02 -.189E+01 0.148E+02 0.384E-02 -.142E-02 -.118E-03
0.406E+02 -.167E+02 -.552E+02 -.521E+02 0.220E+02 0.707E+02 0.115E+02 -.536E+01 -.156E+02 0.228E-02 -.460E-02 -.164E-02
-.526E+02 -.130E+02 -.865E+02 0.671E+02 0.134E+02 0.104E+03 -.144E+02 -.143E+00 -.177E+02 0.212E-02 -.226E-04 -.276E-02
-.337E+02 0.314E+00 0.653E+02 0.478E+02 -.345E+01 -.813E+02 -.140E+02 0.303E+01 0.160E+02 0.244E-02 0.759E-04 -.231E-02
0.522E+01 -.590E+02 -.721E+02 -.718E+01 0.714E+02 0.868E+02 0.211E+01 -.121E+02 -.148E+02 0.209E-02 -.132E-02 -.137E-02
-.852E+01 -.413E+02 0.460E+02 0.135E+02 0.522E+02 -.578E+02 -.495E+01 -.109E+02 0.117E+02 0.146E-02 -.120E-02 -.189E-02
-.174E+02 0.962E+02 -.711E+02 0.208E+02 -.110E+03 0.866E+02 -.344E+01 0.142E+02 -.156E+02 0.211E-02 0.821E-03 0.246E-02
0.359E+02 0.567E+02 0.354E+02 -.458E+02 -.643E+02 -.481E+02 0.992E+01 0.759E+01 0.127E+02 0.925E-03 -.822E-03 0.883E-04
0.285E+02 -.241E+02 -.700E+02 -.366E+02 0.365E+02 0.847E+02 0.799E+01 -.123E+02 -.149E+02 0.237E-02 -.113E-02 0.378E-03
-.514E+02 -.130E+01 -.361E+02 0.642E+02 -.786E+01 0.529E+02 -.128E+02 0.925E+01 -.167E+02 0.242E-02 0.809E-03 0.224E-02
-.700E+01 -.540E+02 0.900E+02 0.158E+02 0.580E+02 -.103E+03 -.862E+01 -.394E+01 0.129E+02 -.298E-03 -.325E-03 0.192E-02
0.161E+02 -.184E+02 -.375E+02 -.203E+02 0.285E+02 0.483E+02 0.412E+01 -.101E+02 -.107E+02 0.928E-03 -.578E-02 -.111E-02
-.257E+02 0.254E+02 0.848E+02 0.323E+02 -.344E+02 -.101E+03 -.656E+01 0.909E+01 0.167E+02 0.740E-02 -.318E-02 -.487E-03
0.906E+01 -.488E+02 0.545E+02 -.125E+02 0.625E+02 -.721E+02 0.342E+01 -.139E+02 0.175E+02 0.218E-03 -.154E-02 -.418E-02
0.317E+02 0.486E+02 -.392E+02 -.376E+02 -.605E+02 0.542E+02 0.600E+01 0.120E+02 -.150E+02 0.506E-02 0.396E-02 0.143E-02
0.653E+02 -.361E+02 0.659E+02 -.783E+02 0.459E+02 -.791E+02 0.129E+02 -.985E+01 0.132E+02 0.818E-02 0.101E-02 -.242E-02
-.401E+02 -.515E+01 -.858E+02 0.537E+02 0.922E+01 0.103E+03 -.134E+02 -.408E+01 -.170E+02 0.213E-02 -.254E-02 0.189E-02
-.194E+02 0.315E+02 0.658E+02 0.340E+02 -.362E+02 -.847E+02 -.145E+02 0.470E+01 0.189E+02 -.267E-03 -.372E-02 0.245E-03
0.515E+02 -.137E+02 -.451E+02 -.605E+02 0.246E+02 0.555E+02 0.882E+01 -.108E+02 -.104E+02 0.932E-03 -.130E-02 -.678E-03
-.287E+02 0.503E+02 0.623E+02 0.337E+02 -.616E+02 -.780E+02 -.510E+01 0.113E+02 0.156E+02 0.278E-02 -.672E-03 0.288E-02
0.133E+02 -.403E+02 0.674E+02 -.150E+02 0.529E+02 -.836E+02 0.177E+01 -.127E+02 0.161E+02 0.106E-02 0.260E-03 0.277E-02
0.188E+02 0.465E+02 -.780E+02 -.261E+02 -.579E+02 0.947E+02 0.729E+01 0.114E+02 -.166E+02 0.250E-02 0.457E-04 0.479E-03
0.381E+02 -.281E+02 0.569E+02 -.508E+02 0.369E+02 -.702E+02 0.126E+02 -.893E+01 0.134E+02 0.289E-02 0.719E-03 0.731E-03
0.436E+02 0.488E+02 -.565E+02 -.556E+02 -.593E+02 0.695E+02 0.121E+02 0.104E+02 -.128E+02 0.599E-04 0.908E-03 0.537E-03
-.547E+02 -.102E+02 -.831E+02 0.675E+02 0.157E+02 0.991E+02 -.127E+02 -.535E+01 -.160E+02 0.482E-02 -.242E-02 0.403E-05
-.448E+02 0.396E+02 0.722E+02 0.593E+02 -.438E+02 -.908E+02 -.144E+02 0.405E+01 0.186E+02 0.411E-04 -.160E-02 0.414E-03
-.337E+02 -.159E+02 -.995E+02 0.392E+02 0.273E+02 0.118E+03 -.539E+01 -.115E+02 -.189E+02 0.124E-02 0.436E-02 -.380E-02
-.772E+01 0.520E+02 0.704E+02 0.945E+01 -.634E+02 -.864E+02 -.170E+01 0.114E+02 0.161E+02 0.358E-02 0.375E-02 0.704E-03
0.861E+01 -.305E+02 0.666E+02 -.101E+02 0.425E+02 -.815E+02 0.145E+01 -.120E+02 0.148E+02 0.459E-03 0.262E-02 0.335E-03
-.138E+02 0.336E+02 -.685E+02 0.162E+02 -.444E+02 0.827E+02 -.244E+01 0.107E+02 -.141E+02 0.162E-02 0.886E-03 -.308E-03
0.394E+02 -.289E+02 0.614E+02 -.543E+02 0.365E+02 -.781E+02 0.148E+02 -.754E+01 0.169E+02 0.316E-02 0.214E-02 0.747E-03
0.442E+02 0.294E+02 -.804E+02 -.582E+02 -.358E+02 0.965E+02 0.140E+02 0.628E+01 -.161E+02 0.224E-02 0.369E-02 0.216E-03
-.485E+02 -.338E+02 -.741E+02 0.637E+02 0.422E+02 0.907E+02 -.149E+02 -.848E+01 -.165E+02 0.326E-02 0.229E-02 0.661E-03
-.938E+01 0.421E+02 0.652E+02 0.218E+02 -.519E+02 -.797E+02 -.124E+02 0.976E+01 0.145E+02 0.115E-02 0.243E-02 0.149E-02
-.348E+00 -.414E+02 -.674E+02 0.239E+01 0.534E+02 0.840E+02 -.204E+01 -.120E+02 -.166E+02 0.101E-02 0.878E-03 0.111E-02
-.191E+02 0.444E+02 0.827E+02 0.210E+02 -.593E+02 -.101E+03 -.187E+01 0.148E+02 0.185E+02 0.194E-02 -.563E-03 0.367E-03
0.163E+02 -.448E+02 0.666E+02 -.197E+02 0.555E+02 -.820E+02 0.351E+01 -.108E+02 0.154E+02 0.164E-02 0.211E-02 0.953E-03
-.359E+02 0.197E+01 -.474E+02 0.435E+02 -.148E+02 0.628E+02 -.772E+01 0.128E+02 -.153E+02 0.122E-02 -.354E-03 0.105E-02
0.357E+02 -.422E+02 0.545E+02 -.481E+02 0.476E+02 -.689E+02 0.124E+02 -.529E+01 0.144E+02 0.125E-02 -.459E-03 -.127E-02
0.364E+02 -.568E+01 -.641E+02 -.475E+02 0.410E+01 0.787E+02 0.111E+02 0.146E+01 -.145E+02 0.942E-03 -.177E-03 -.115E-02
-.431E+02 -.352E+02 -.621E+02 0.564E+02 0.481E+02 0.746E+02 -.132E+02 -.129E+02 -.124E+02 0.228E-02 0.708E-03 -.888E-03
-.968E+01 0.509E+02 0.515E+02 0.212E+02 -.630E+02 -.637E+02 -.116E+02 0.121E+02 0.121E+02 0.422E-03 0.108E-02 -.612E-03
-.133E+02 -.646E+02 -.743E+02 0.133E+02 0.777E+02 0.920E+02 0.611E-01 -.131E+02 -.177E+02 0.702E-03 0.226E-02 0.150E-02
-.576E+02 0.330E+02 0.410E+02 0.658E+02 -.430E+02 -.544E+02 -.823E+01 0.102E+02 0.132E+02 -.226E-02 0.220E-02 -.220E-02
-.211E+02 -.583E+02 0.869E+02 0.244E+02 0.718E+02 -.103E+03 -.327E+01 -.132E+02 0.164E+02 0.122E-02 0.147E-02 0.249E-02
0.202E+01 0.562E+02 -.736E+02 -.794E+01 -.685E+02 0.901E+02 0.589E+01 0.122E+02 -.166E+02 -.191E-02 -.499E-03 -.566E-02
0.345E+02 -.356E+02 0.599E+02 -.467E+02 0.436E+02 -.716E+02 0.121E+02 -.802E+01 0.118E+02 -.357E-02 0.150E-02 -.131E-03
0.320E+02 0.307E+02 -.533E+02 -.443E+02 -.375E+02 0.677E+02 0.122E+02 0.670E+01 -.145E+02 0.101E-02 0.131E-02 -.681E-03
-.909E+02 -.380E+02 -.688E+02 0.106E+03 0.448E+02 0.832E+02 -.149E+02 -.672E+01 -.144E+02 -.175E-02 0.682E-03 -.477E-02
-.516E+02 -.987E+01 0.635E+02 0.640E+02 0.102E+02 -.785E+02 -.123E+02 -.391E+00 0.150E+02 0.950E-04 0.300E-03 -.335E-02
-.505E+01 -.545E+02 -.744E+02 0.439E+01 0.662E+02 0.885E+02 0.683E+00 -.116E+02 -.141E+02 -.598E-03 -.167E-02 -.242E-02
-.309E+02 -.280E+02 0.402E+02 0.368E+02 0.381E+02 -.508E+02 -.599E+01 -.100E+02 0.106E+02 -.360E-03 -.202E-03 -.342E-02
-.176E+02 0.965E+02 -.733E+02 0.196E+02 -.111E+03 0.903E+02 -.185E+01 0.148E+02 -.170E+02 -.242E-02 -.610E-03 0.256E-02
0.344E+02 0.224E+02 0.484E+02 -.461E+02 -.221E+02 -.612E+02 0.117E+02 -.285E+00 0.128E+02 -.338E-02 -.618E-04 0.151E-02
0.199E+02 -.166E+02 -.772E+02 -.289E+02 0.285E+02 0.930E+02 0.886E+01 -.119E+02 -.159E+02 0.988E-03 -.728E-03 0.146E-02
-.596E+02 -.113E+02 -.513E+02 0.726E+02 0.560E+01 0.686E+02 -.130E+02 0.576E+01 -.174E+02 0.226E-03 0.127E-02 0.245E-02
-.290E+02 -.445E+02 0.101E+03 0.398E+02 0.469E+02 -.116E+03 -.107E+02 -.239E+01 0.153E+02 0.723E-03 0.140E-02 0.375E-02
-.165E+02 -.333E+02 -.557E+02 0.191E+02 0.439E+02 0.705E+02 -.264E+01 -.107E+02 -.147E+02 0.363E-02 -.290E-03 0.161E-02
-.258E+02 0.467E+02 0.741E+02 0.285E+02 -.585E+02 -.888E+02 -.280E+01 0.118E+02 0.146E+02 -.177E-02 -.256E-02 -.375E-02
0.117E+02 -.380E+02 0.680E+02 -.164E+02 0.485E+02 -.834E+02 0.466E+01 -.106E+02 0.153E+02 0.413E-02 -.252E-02 0.924E-03
-.729E+01 0.435E+02 -.566E+02 0.435E+01 -.558E+02 0.721E+02 0.302E+01 0.122E+02 -.156E+02 -.140E-02 -.108E-02 -.196E-02
0.366E+02 -.236E+02 0.698E+02 -.488E+02 0.300E+02 -.830E+02 0.123E+02 -.640E+01 0.132E+02 -.385E-02 -.250E-02 -.672E-03
0.344E+02 0.290E+02 -.506E+02 -.469E+02 -.367E+02 0.650E+02 0.127E+02 0.774E+01 -.142E+02 0.383E-02 -.168E-02 -.143E-02
-.651E+02 -.223E+01 -.788E+02 0.796E+02 0.668E+01 0.952E+02 -.143E+02 -.451E+01 -.164E+02 -.151E-04 -.114E-03 -.329E-02
-.588E+02 0.293E+02 0.760E+02 0.740E+02 -.347E+02 -.938E+02 -.150E+02 0.541E+01 0.178E+02 0.513E-02 -.339E-02 -.185E-02
0.299E+02 -.213E+02 -.609E+02 -.394E+02 0.334E+02 0.735E+02 0.946E+01 -.120E+02 -.126E+02 0.166E-02 -.416E-03 -.915E-03
-.223E+02 0.456E+02 0.573E+02 0.260E+02 -.572E+02 -.722E+02 -.375E+01 0.115E+02 0.148E+02 -.141E-02 0.168E-02 0.302E-02
0.886E-01 -.414E+02 0.734E+02 -.211E+01 0.546E+02 -.912E+02 0.211E+01 -.133E+02 0.178E+02 0.323E-02 0.125E-02 0.328E-03
0.365E+02 0.246E+02 -.100E+03 -.449E+02 -.346E+02 0.117E+03 0.828E+01 0.100E+02 -.169E+02 0.164E-03 0.739E-04 0.275E-02
0.290E+02 -.406E+02 0.494E+02 -.405E+02 0.521E+02 -.618E+02 0.115E+02 -.115E+02 0.125E+02 -.162E-02 0.106E-02 0.182E-02
0.295E+02 0.434E+02 -.708E+02 -.416E+02 -.545E+02 0.834E+02 0.122E+02 0.112E+02 -.125E+02 0.912E-03 0.961E-03 0.912E-03
-.517E+02 -.247E+02 -.712E+02 0.644E+02 0.322E+02 0.861E+02 -.126E+02 -.741E+01 -.149E+02 -.108E-02 -.270E-04 0.475E-02
-.482E+02 0.339E+02 0.533E+02 0.612E+02 -.398E+02 -.672E+02 -.128E+02 0.587E+01 0.140E+02 0.159E-02 -.276E-03 0.321E-02
-.528E+02 -.333E+02 -.408E+02 0.601E+02 0.445E+02 0.552E+02 -.732E+01 -.113E+02 -.144E+02 0.390E-02 -.108E-02 -.530E-03
-.254E+02 0.409E+02 0.681E+02 0.283E+02 -.517E+02 -.834E+02 -.296E+01 0.108E+02 0.153E+02 -.231E-02 -.155E-02 -.330E-03
0.184E+02 -.151E+02 0.723E+02 -.282E+02 0.236E+02 -.891E+02 0.960E+01 -.860E+01 0.168E+02 0.262E-02 0.828E-03 0.169E-02
0.342E+02 0.675E+01 -.691E+02 -.470E+02 -.122E+02 0.846E+02 0.126E+02 0.535E+01 -.156E+02 -.178E-02 0.231E-02 -.107E-02
0.330E+02 -.304E+02 0.475E+02 -.438E+02 0.385E+02 -.599E+02 0.106E+02 -.808E+01 0.125E+02 -.829E-03 0.939E-03 -.169E-02
0.220E+02 0.399E+02 -.523E+02 -.329E+02 -.499E+02 0.637E+02 0.109E+02 0.991E+01 -.114E+02 -.429E-03 0.408E-03 -.764E-03
-.620E+02 -.202E+02 -.728E+02 0.759E+02 0.252E+02 0.897E+02 -.138E+02 -.505E+01 -.168E+02 -.116E-02 -.947E-03 -.187E-02
-.477E+02 0.269E+02 0.745E+02 0.608E+02 -.335E+02 -.898E+02 -.131E+02 0.653E+01 0.153E+02 0.364E-02 0.132E-02 -.847E-03
-.138E+02 -.490E+02 -.820E+02 0.149E+02 0.623E+02 0.993E+02 -.114E+01 -.133E+02 -.173E+02 0.142E-02 0.607E-03 -.876E-03
-.283E+02 0.627E+02 0.695E+02 0.362E+02 -.777E+02 -.881E+02 -.780E+01 0.150E+02 0.186E+02 -.103E-03 -.197E-02 0.307E-02
-.721E+00 -.582E+02 0.690E+02 -.967E+00 0.705E+02 -.868E+02 0.174E+01 -.125E+02 0.177E+02 0.184E-03 0.886E-03 -.560E-03
-.119E+02 0.637E+01 -.547E+02 0.142E+02 -.185E+02 0.702E+02 -.228E+01 0.119E+02 -.154E+02 -.274E-03 -.144E-02 0.349E-02
0.436E+02 -.906E+02 0.574E+02 -.552E+02 0.107E+03 -.701E+02 0.114E+02 -.162E+02 0.129E+02 -.696E-03 -.844E-03 0.310E-03
0.361E+02 0.121E+02 -.602E+02 -.478E+02 -.170E+02 0.730E+02 0.118E+02 0.483E+01 -.128E+02 0.206E-03 -.137E-02 -.641E-03
-.862E+02 0.582E+02 0.505E+02 0.100E+03 -.692E+02 -.628E+02 -.138E+02 0.109E+02 0.122E+02 0.288E-02 -.733E-03 0.725E-03
0.259E+00 -.109E+02 0.161E+02 -.206E+01 0.140E+02 -.151E+02 0.181E+01 -.317E+01 -.848E+00 -.270E-02 0.161E-02 -.253E-02
-.155E+01 -.126E+02 0.114E+02 0.498E+01 0.144E+02 -.104E+02 -.358E+01 -.183E+01 -.101E+01 0.127E-02 0.194E-03 0.644E-03
0.986E+01 0.916E+01 -.162E+02 -.117E+02 -.126E+02 0.152E+02 0.186E+01 0.356E+01 0.100E+01 -.197E-02 -.114E-02 -.543E-03
-.417E+00 0.112E+02 -.164E+02 -.678E+00 -.152E+02 0.156E+02 0.870E+00 0.424E+01 0.463E+00 -.750E-03 -.740E-03 0.141E-02
0.445E+01 0.128E+02 -.223E+02 -.485E+01 -.168E+02 0.222E+02 0.324E+00 0.419E+01 0.974E-02 -.246E-02 -.628E-03 0.109E-02
-.843E+00 -.583E+01 0.178E+02 0.440E+01 0.766E+01 -.168E+02 -.368E+01 -.182E+01 -.802E+00 0.157E-02 0.426E-03 -.298E-03
0.163E+01 -.759E+01 -.139E+02 -.648E+00 0.113E+02 0.135E+02 -.894E+00 -.395E+01 0.285E+00 0.147E-02 -.864E-03 0.873E-03
-.601E+01 -.663E+01 0.161E+02 0.930E+01 0.878E+01 -.150E+02 -.338E+01 -.241E+01 -.125E+01 0.314E-03 0.102E-02 0.151E-02
-.628E+01 0.126E+02 -.207E+02 0.503E+01 -.162E+02 0.204E+02 0.901E+00 0.316E+01 0.893E-01 0.166E-02 -.585E-03 0.160E-02
0.491E+01 0.365E+02 -.426E+01 -.527E+01 -.414E+02 0.601E+01 0.230E+00 0.496E+01 -.188E+01 -.548E-03 0.102E-03 -.372E-03
0.443E+02 -.623E+01 -.621E+01 -.491E+02 0.648E+01 0.769E+01 0.497E+01 -.187E+00 -.167E+01 -.342E-03 -.696E-04 0.590E-03
0.675E+01 -.426E+02 0.473E+01 -.701E+01 0.477E+02 -.615E+01 0.275E+00 -.505E+01 0.156E+01 -.577E-03 -.945E-04 -.909E-04
0.112E+02 -.373E+02 0.917E+01 -.121E+02 0.418E+02 -.110E+02 0.931E+00 -.465E+01 0.203E+01 -.105E-03 0.113E-03 -.374E-05
0.197E+02 -.340E+02 0.133E+02 -.210E+02 0.382E+02 -.155E+02 0.135E+01 -.441E+01 0.242E+01 -.502E-03 -.209E-03 0.288E-03
0.425E+02 -.702E+01 -.573E+01 -.472E+02 0.733E+01 0.746E+01 0.485E+01 -.256E+00 -.194E+01 0.141E-03 0.625E-05 0.240E-03
-.104E+02 0.389E+02 0.117E+02 0.112E+02 -.436E+02 -.136E+02 -.859E+00 0.475E+01 0.206E+01 0.475E-03 -.179E-02 -.879E-03
0.438E+02 -.181E+01 -.257E+01 -.488E+02 0.165E+01 0.383E+01 0.507E+01 0.183E+00 -.144E+01 0.659E-04 0.198E-03 0.470E-03
0.138E+02 -.344E+02 0.112E+02 -.149E+02 0.397E+02 -.137E+02 0.971E+00 -.489E+01 0.247E+01 0.428E-03 -.744E-03 0.770E-03
-.166E+02 -.119E+00 0.361E+02 0.197E+02 -.279E+00 -.405E+02 -.321E+01 0.491E+00 0.431E+01 -.400E-03 0.412E-03 -.584E-03
0.304E+01 0.133E+02 0.344E+02 -.336E+01 -.165E+02 -.389E+02 0.393E+00 0.317E+01 0.439E+01 0.193E-03 -.226E-03 -.187E-04
-.133E+02 0.975E+00 -.370E+02 0.165E+02 -.806E+00 0.415E+02 -.320E+01 -.225E+00 -.436E+01 -.264E-03 -.183E-03 -.569E-04
-.181E+02 -.898E+01 -.352E+02 0.216E+02 0.103E+02 0.398E+02 -.333E+01 -.135E+01 -.422E+01 -.100E-03 -.901E-05 0.178E-03
-.175E+02 -.131E+02 -.333E+02 0.209E+02 0.151E+02 0.373E+02 -.340E+01 -.199E+01 -.379E+01 -.450E-03 0.851E-04 -.134E-04
0.494E+01 0.157E+02 0.365E+02 -.557E+01 -.190E+02 -.411E+02 0.647E+00 0.321E+01 0.438E+01 0.270E-03 0.343E-04 -.109E-03
0.174E+02 0.635E+01 -.337E+02 -.209E+02 -.761E+01 0.381E+02 0.340E+01 0.131E+01 -.418E+01 -.693E-03 -.504E-03 0.104E-02
-.184E+01 0.139E+02 0.392E+02 0.208E+01 -.168E+02 -.437E+02 -.201E+00 0.293E+01 0.450E+01 -.864E-04 0.173E-04 0.263E-03
-.188E+02 -.820E+01 -.363E+02 0.225E+02 0.983E+01 0.410E+02 -.348E+01 -.149E+01 -.425E+01 -.469E-03 -.350E-03 -.550E-03
-----------------------------------------------------------------------------------------------
0.597E+01 0.113E+02 -.572E+01 0.170E-11 0.346E-12 0.995E-13 -.592E+01 -.112E+02 0.570E+01 0.183E-01 -.117E-01 0.419E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44273 1.30483 0.14212 -0.061012 -0.150872 0.045717
4.06581 1.02006 5.51027 -0.054562 0.100784 0.227323
1.10784 3.89651 1.86029 0.254460 0.033689 -0.229721
3.59703 3.46305 3.63700 0.047882 0.167142 0.064400
1.67989 1.33433 7.47443 0.012449 -0.071591 -0.100523
3.91500 0.78241 13.07233 -0.205507 0.215930 -0.012691
0.98177 3.90537 9.21169 0.031594 -0.123849 0.039670
3.40974 3.43062 11.06901 0.226143 0.105750 0.038334
1.60626 6.36486 -0.05308 -0.060105 -0.105430 -0.051111
4.08770 5.99582 5.34189 -0.024287 0.089914 -0.065206
0.98144 8.76415 1.83099 -0.037837 0.068681 0.073271
3.47479 8.38033 3.50255 0.080161 0.031072 -0.005501
1.42643 6.37908 7.31020 -0.090828 -0.082050 0.034944
4.02453 5.93001 12.76978 -0.073117 -0.160216 -0.018897
0.89693 8.75587 9.15983 0.025546 0.178361 -0.001250
3.41133 8.31714 10.92492 0.122120 -0.134596 -0.079639
1.39501 11.26637 0.02690 -0.114570 -0.154537 0.045384
4.06342 10.83160 5.37854 -0.012687 -0.000252 -0.036613
0.81416 13.64643 1.97659 0.147709 0.028104 0.149678
3.43115 13.26773 3.63276 0.039056 -0.047111 -0.091484
1.44347 11.25775 7.38223 -0.087641 0.063808 0.218241
3.99419 10.76812 12.75143 0.066781 -0.166934 0.053501
1.11708 13.68827 9.33303 0.140873 0.040579 0.118001
3.61889 13.15840 11.04192 0.077020 0.102525 -0.121128
6.43624 1.37382 0.15021 -0.111164 -0.055964 0.050403
8.88560 1.05375 5.54851 -0.086056 -0.073218 -0.050550
6.03410 3.99047 1.77574 0.083213 -0.096007 0.066333
8.43409 3.51160 3.69449 -0.097327 0.058355 -0.008441
6.47930 1.47594 7.38204 -0.031785 -0.204849 0.118675
8.79018 0.81748 13.00635 -0.057544 0.042620 -0.214560
5.88095 3.98542 9.18221 0.029091 -0.030307 0.172561
8.27079 3.51269 11.08352 0.165132 0.091824 -0.009178
6.42821 6.44138 14.54421 -0.141089 0.077105 0.015436
8.94143 5.92924 5.52444 -0.007437 -0.017080 -0.101244
5.82471 8.83012 1.64695 -0.031792 0.070261 0.136408
8.37154 8.35834 3.68261 0.143252 0.000058 0.085806
6.42526 6.37774 7.22392 -0.148859 0.149081 0.030247
8.96893 5.92491 12.87994 -0.104085 -0.034112 -0.032423
5.90226 8.77375 9.12641 0.056338 0.100573 -0.051615
8.31569 8.33114 11.02496 0.012365 -0.082730 -0.115879
6.38251 11.30607 -0.06118 0.102413 -0.049412 0.170213
8.83851 10.82473 5.52166 0.034959 -0.168857 0.012402
5.81410 13.70243 1.87579 -0.060881 -0.084654 0.103083
8.22021 13.29542 3.74821 0.001606 0.092138 -0.125544
6.43910 11.23810 7.32218 -0.146629 0.055195 0.259941
8.78447 10.78202 12.82924 -0.076103 -0.131289 0.025595
5.96226 13.71523 9.17267 -0.036142 -0.050461 0.032476
8.44820 13.19758 11.02064 0.009070 0.084710 -0.135991
11.26204 1.36772 0.10120 -0.028117 -0.293708 -0.057677
13.75386 0.88248 5.54709 -0.173033 0.079685 0.141713
10.95253 3.86358 1.87409 -0.006152 -0.000956 -0.108267
13.38388 3.41449 3.74585 0.073631 -0.096250 0.006556
11.36793 1.54396 7.38636 0.015704 -0.108627 -0.005395
13.68751 0.87033 13.01337 -0.154798 0.077237 -0.034987
10.77337 4.02547 9.25073 0.029728 -0.131055 0.049501
13.19843 3.59921 11.09476 0.130909 0.074400 -0.045322
11.39403 6.36724 0.04573 -0.132963 0.079506 -0.200009
13.72434 5.86139 5.57681 0.068367 0.101111 -0.001381
10.82643 8.83088 1.86447 -0.085380 0.095026 -0.048085
13.25366 8.31637 3.71214 -0.015912 -0.015537 -0.001651
11.28553 6.42808 7.36104 -0.056114 0.182379 0.032404
13.84074 5.97655 12.92124 -0.095519 -0.274074 -0.094482
10.75907 8.84352 9.18671 0.065402 0.051780 -0.036226
13.19756 8.36741 11.03470 -0.120429 0.100988 0.053078
11.15920 11.29589 -0.00457 0.209571 0.096077 0.059080
13.70110 10.76980 5.56281 0.140428 -0.049029 0.051276
10.56730 13.67691 1.86627 0.016699 0.092955 -0.045066
13.01371 13.20986 3.74971 -0.002381 0.099122 -0.003514
11.27738 11.26792 7.36171 -0.014487 0.082698 0.214936
13.77873 10.84081 12.77153 -0.334126 0.035604 0.097927
10.87465 13.73536 9.15480 -0.063144 -0.012601 0.133506
13.36607 13.25151 11.01273 0.139601 0.230398 -0.102120
1.09254 0.42754 1.46045 -0.063243 0.104498 -0.122001
3.83299 1.97262 4.22212 0.014030 -0.022961 -0.065958
1.32184 2.84364 0.62870 0.005582 0.197721 0.064938
3.81947 4.45425 4.90758 -0.010126 -0.060875 -0.071811
4.52562 3.75092 2.32818 -0.120792 -0.018288 0.042687
2.06953 3.59148 3.12898 -0.057900 -0.059897 -0.071565
3.20166 1.39554 6.84976 0.008754 0.080916 -0.217812
1.70461 0.37783 8.81251 0.042158 0.095484 -0.094884
1.23936 2.79587 8.04154 -0.013456 -0.003687 -0.075908
3.79253 4.38118 12.33806 -0.008922 -0.019019 0.003824
4.42206 3.58023 9.78174 -0.014948 0.089361 0.015053
1.93376 3.81116 10.51917 -0.168487 0.091764 -0.158915
2.93841 0.87060 -0.33278 0.139600 0.002752 -0.152170
0.48182 1.09770 13.55639 0.144904 0.020945 -0.005022
1.44373 5.34608 1.20092 -0.107750 -0.148944 0.129121
3.91314 6.88045 3.96156 -0.027718 -0.051724 0.072196
1.21453 7.82494 0.52852 -0.017711 0.082361 0.082114
3.71613 9.33148 4.81469 0.027661 0.076876 0.072905
4.25319 8.86016 2.14610 0.011310 -0.026081 0.025410
1.91060 8.35818 3.09937 -0.109650 0.044054 0.087932
0.55159 5.88155 6.03783 -0.034243 0.058298 -0.109112
1.29845 5.34030 8.55686 -0.036398 0.191213 -0.193320
3.77100 6.81678 11.43646 -0.090203 0.095270 -0.028309
0.82197 7.78857 7.87040 -0.051486 -0.041715 0.041078
3.55194 9.28115 12.23193 0.017873 0.107284 0.206026
4.36857 8.73416 9.66518 -0.170512 -0.089191 0.105634
1.89569 8.28234 10.35160 0.007550 -0.002400 0.046767
3.11628 6.33219 14.06600 0.051176 0.044817 0.044868
0.65510 6.03629 13.40265 0.091811 0.027863 0.056181
1.32026 10.26671 1.31399 -0.040744 -0.124253 -0.014316
3.91069 11.77205 4.04372 0.038514 -0.013020 0.124772
0.85780 12.68545 0.66728 -0.009640 -0.085126 -0.034850
3.72271 14.25940 4.91032 -0.029481 -0.100337 0.058269
4.24260 13.63274 2.28169 0.000066 0.063880 -0.067844
1.85698 13.29605 3.20107 -0.211211 -0.060561 -0.083360
0.50651 10.87350 6.10384 -0.046121 0.018780 -0.094220
1.40392 10.19590 8.61169 -0.067437 -0.083532 -0.005832
4.03020 11.62659 11.35168 0.047917 -0.052029 0.032410
0.98038 12.66946 8.08383 -0.014919 -0.084284 0.022196
3.95791 14.00331 12.41248 0.035423 -0.269938 -0.121677
4.43955 13.66098 9.73494 -0.102778 -0.009237 0.078705
2.04315 13.23749 10.61062 -0.023290 -0.104969 -0.001646
0.52616 10.73516 13.45986 0.266403 -0.013524 0.189925
6.06788 0.51832 1.47411 0.076223 0.224519 -0.100659
8.50542 1.99936 4.27788 0.059704 -0.137227 -0.064174
6.44620 2.92941 0.61303 -0.008071 0.024836 -0.077769
8.70084 4.41541 5.01057 0.006893 0.016747 0.042442
9.43046 3.73356 2.43131 0.079908 0.070175 -0.034739
6.96468 3.87685 3.10548 -0.051898 -0.066945 -0.090276
8.00886 1.27862 6.89688 0.028597 0.199284 -0.013858
5.59468 1.16170 6.04532 0.078489 -0.104405 -0.002375
6.17814 0.49347 8.64242 0.152021 0.245049 -0.168795
6.29623 2.96235 7.98975 -0.009056 -0.023847 -0.105197
8.71016 4.40496 12.37773 -0.026557 -0.070369 -0.051683
9.31982 3.59451 9.82699 0.019372 0.039544 -0.017959
6.86024 4.05828 10.47465 -0.125559 0.059711 -0.237073
7.89368 0.88277 -0.35535 -0.023114 0.087417 0.024023
5.39124 1.17751 13.63130 0.159958 0.018641 0.005566
6.13723 5.45326 1.08154 -0.023181 0.047598 0.065717
8.82497 6.88470 4.22814 0.032844 0.036613 0.069741
6.04124 7.95256 0.28210 -0.027456 -0.132937 -0.053928
8.46480 9.33530 4.99301 0.093189 0.088460 -0.011978
9.30718 8.84175 2.43791 -0.050914 0.007594 -0.034755
7.99002 6.25346 6.81395 0.214474 -0.011412 0.059850
5.65468 6.08506 5.82075 0.042172 0.032408 -0.023399
5.92327 5.43168 8.44645 -0.101058 0.073510 -0.058192
8.76286 6.86586 11.56818 -0.037963 0.037130 -0.091276
6.11055 7.87699 7.78236 0.046484 -0.036644 -0.024638
8.36854 9.29016 12.33864 -0.004643 -0.017700 0.069658
9.25052 8.79830 9.77634 -0.092690 -0.064131 0.045188
6.81634 8.29985 10.38483 0.041866 -0.018651 0.104295
7.98476 6.32380 14.11487 0.075314 0.098039 0.067428
5.57102 6.08353 13.21925 0.116992 -0.094637 0.055144
6.24514 10.35387 1.25244 0.102512 -0.051388 0.006174
8.57487 11.80130 4.25514 0.035940 -0.067422 0.023229
6.04559 12.79665 0.53111 0.005524 -0.036900 -0.014579
8.60395 14.27688 4.98545 -0.047628 -0.030540 0.135856
9.04949 13.66847 2.40978 -0.081920 0.033850 0.114725
6.66899 13.33977 3.22626 -0.065834 -0.044435 -0.001870
7.97449 11.23397 6.83462 0.207531 -0.061886 0.030633
5.58589 10.79721 5.99977 0.039503 0.037910 -0.005290
6.22119 10.29015 8.62813 0.007874 0.000925 0.002416
8.66660 11.65810 11.46259 0.048238 -0.097990 -0.044870
6.09935 12.73954 7.87636 0.025720 -0.105624 -0.046089
8.79934 14.03247 12.37273 -0.051739 -0.038600 0.022084
9.37207 13.60072 9.74907 -0.009735 0.058357 0.041752
6.93014 13.42014 10.45208 0.014093 -0.122518 0.082458
7.87787 11.35014 14.05183 0.053491 -0.063544 0.029431
5.48746 10.74343 13.42633 -0.070997 0.026277 -0.037572
10.91250 0.46900 1.40838 -0.031408 0.004458 -0.079310
13.76604 1.93130 4.29128 -0.047971 0.114213 -0.153707
11.18592 2.90448 0.57847 -0.054336 0.310189 0.112553
13.40959 4.36364 5.06075 -0.032601 -0.068027 -0.040242
14.34436 3.85642 2.49659 -0.166865 0.008748 0.029423
11.88142 3.47130 3.14167 -0.109970 -0.088047 -0.144276
12.88929 1.39457 6.83994 0.003646 0.095587 -0.056631
10.40501 1.29926 6.08171 0.112248 -0.055693 -0.001004
11.10388 0.52126 8.63214 0.023195 0.111940 -0.030271
11.20828 3.01040 8.05631 -0.062688 0.139562 -0.063130
13.57013 4.44976 12.43023 0.083699 0.112000 0.023762
14.20563 3.76506 9.81105 -0.023885 0.024033 0.002194
11.75108 4.09923 10.54159 -0.084617 -0.037796 -0.090332
12.76870 0.98312 -0.36503 0.056892 0.074220 -0.061288
10.30364 1.15988 13.51643 0.128220 0.029654 0.013285
11.23724 5.36449 1.31401 -0.044375 -0.122432 0.135902
13.54583 6.82780 4.27942 -0.121927 -0.033179 -0.055828
10.99800 7.84124 0.59241 0.018028 -0.123394 -0.096329
13.41169 9.27661 5.01523 0.083216 -0.065064 -0.086688
14.19942 8.69701 2.43678 0.011487 -0.016598 -0.084941
11.74367 8.39582 3.12468 0.105913 0.048090 0.155980
12.83532 6.25728 6.89797 0.210342 -0.052929 -0.049077
10.46594 6.05184 6.02471 0.148993 0.000805 0.008539
10.80355 5.50803 8.60269 -0.023201 0.061659 0.007322
13.60354 6.90894 11.61167 -0.040392 -0.020167 -0.082998
10.97090 7.95382 7.83985 0.086291 -0.140872 -0.032049
13.28164 9.36336 12.31851 -0.051452 -0.016381 0.100948
14.14317 8.84371 9.81078 0.065101 0.111858 0.040278
11.69531 8.33833 10.41570 0.101875 0.052799 0.115080
12.92235 6.35746 14.21079 0.030384 0.045892 0.024154
10.46853 6.00397 13.47966 0.243892 0.025399 0.167260
11.17346 10.31247 1.29799 0.027459 -0.014298 -0.039584
13.42558 11.74122 4.29459 -0.058568 0.025224 0.013317
10.60974 12.74155 0.54794 -0.127324 -0.146985 -0.074879
13.05173 14.23606 5.00004 -0.136936 -0.054344 -0.089091
14.04302 13.61643 2.56799 -0.111317 0.018908 0.062417
11.53264 13.19491 3.08249 -0.005124 -0.102033 -0.032668
12.81025 11.13515 6.86441 0.042917 -0.066417 0.033204
10.37146 10.88698 6.06427 0.045243 -0.026622 -0.084847
11.04890 10.36932 8.70242 -0.013073 0.001961 -0.039305
13.77196 11.72059 11.37218 0.050989 -0.048805 -0.002372
11.03200 12.80247 7.84249 0.049187 -0.180784 -0.126354
13.56125 14.07899 12.40693 0.005336 -0.153142 -0.003103
14.33046 13.88327 9.87142 -0.152758 0.138594 0.186901
11.85726 13.37071 10.41195 0.088014 -0.070678 0.003063
10.27921 10.76144 13.45828 0.052238 -0.114206 -0.092435
0.71405 0.50028 6.13324 0.005704 -0.076695 0.114894
3.15575 1.73880 11.70334 -0.156725 -0.024459 -0.013474
3.12493 6.71848 6.73410 0.049446 0.140053 -0.074039
3.08329 11.62367 6.70766 -0.225315 0.234873 -0.279582
2.99752 11.65861 14.01263 -0.075665 0.225798 -0.122546
7.96767 1.81937 11.69140 -0.129413 0.019344 0.213705
6.72552 8.01631 3.00958 0.087862 -0.214997 -0.160409
12.97330 1.87113 11.63311 -0.093722 -0.259051 -0.064206
12.79460 11.72211 14.05043 -0.340980 -0.474274 -0.182911
0.66242 14.19581 6.53224 -0.134033 0.055832 -0.132326
2.10753 1.78586 12.07146 0.144747 0.056968 -0.186969
3.06051 7.77201 6.39795 0.009718 -0.007916 0.145830
2.86256 12.61696 6.25256 0.120119 -0.211654 0.195222
2.68300 12.58141 13.47899 0.039526 -0.175096 0.190199
6.94247 1.88310 12.11644 0.120753 0.058046 -0.210953
6.92345 7.02154 2.55683 -0.073995 0.088754 0.196795
11.90918 1.83278 11.94800 0.059769 0.022460 -0.175672
12.58446 12.66725 13.54982 -0.086416 0.386434 0.003824
1.37411 0.41602 5.26027 -0.060199 0.092828 -0.121654
3.09031 1.08574 10.82312 0.070295 0.024476 -0.129918
3.78105 6.75379 7.61269 -0.006505 -0.055877 0.135509
3.74301 11.87213 7.53746 0.194982 -0.018711 0.328872
3.68717 12.04063 0.04624 0.026738 -0.007563 0.169625
7.85071 1.17100 10.81902 0.023133 -0.074064 -0.266893
6.04787 7.78238 3.83108 -0.058736 0.050122 0.237755
13.01895 1.26060 10.71708 0.039922 -0.008844 0.018709
13.45780 11.98955 0.13506 0.260822 0.133914 0.445827
-----------------------------------------------------------------------------------
total drift: 0.069687 0.014454 -0.012970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.6308308186 eV
energy without entropy= -1772.8133927602 energy(sigma->0) = -1772.69168480
d Force = 0.2801009E-03[-0.226E-04, 0.583E-03] d Energy = 0.2719099E-03 0.819E-05
d Force =-0.1117615E+01[-0.112E+01,-0.112E+01] d Ewald =-0.1117614E+01-0.105E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4854815E-01 (-0.4210663E+01)
number of electron 1151.9999948 magnetization
augmentation part 79.3140525 magnetization
free energy = -0.177267938706E+04 energy without entropy= -0.177287061323E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8052065E-01 (-0.9367727E-01)
number of electron 1151.9999949 magnetization
augmentation part 79.3164270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8808
0.8808
free energy = -0.177275990770E+04 energy without entropy= -0.177295543823E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7723379E-02 (-0.2538442E-02)
number of electron 1151.9999949 magnetization
augmentation part 79.3130197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
1.0377 1.4384
free energy = -0.177275218432E+04 energy without entropy= -0.177295191559E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2666261E-02 (-0.2497546E-02)
number of electron 1151.9999949 magnetization
augmentation part 79.3121193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
2.0392 0.9817 0.4857
free energy = -0.177274951806E+04 energy without entropy= -0.177295203031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1241626E-02 (-0.1724001E-02)
number of electron 1151.9999949 magnetization
augmentation part 79.3130072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
2.1284 0.8779 0.8779 0.4274
free energy = -0.177274827644E+04 energy without entropy= -0.177295360273E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4750167E-04 (-0.2257443E-03)
number of electron 1151.9999949 magnetization
augmentation part 79.3122763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0270
2.1912 0.9475 0.9475 0.4538 0.5950
free energy = -0.177274822894E+04 energy without entropy= -0.177295434122E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.8895811E-04 (-0.5995721E-04)
number of electron 1151.9999949 magnetization
augmentation part 79.3123681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0751
2.3374 1.1555 1.1555 0.6785 0.6785 0.4452
free energy = -0.177274813998E+04 energy without entropy= -0.177295499188E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.7640827E-04 (-0.1422499E-04)
number of electron 1151.9999949 magnetization
augmentation part 79.3123417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
2.4635 1.3120 1.3120 0.8528 0.8528 0.4648 0.4980
free energy = -0.177274806357E+04 energy without entropy= -0.177295602866E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.6687778E-04 (-0.1866065E-04)
number of electron 1151.9999949 magnetization
augmentation part 79.3125366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
2.5990 1.7324 1.1022 0.9382 0.9382 0.6058 0.4719 0.4262
free energy = -0.177274799669E+04 energy without entropy= -0.177295742765E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.4373137E-04 (-0.1195353E-04)
number of electron 1151.9999949 magnetization
augmentation part 79.3125237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
2.6609 1.7885 1.0623 0.9715 0.9715 0.5812 0.5812 0.4234 0.4234
free energy = -0.177274795296E+04 energy without entropy= -0.177295849765E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2271817E-04 (-0.6280593E-05)
number of electron 1151.9999949 magnetization
augmentation part 79.3125115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
2.7360 1.9812 1.0403 1.0403 0.9131 0.7351 0.7351 0.4950 0.4950 0.4319
free energy = -0.177274793024E+04 energy without entropy= -0.177295940697E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 12) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.2581996E-04 (-0.6192681E-06)
number of electron 1151.9999949 magnetization
augmentation part 79.3126079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
3.9196 2.5068 1.3713 1.3713 0.9632 0.9632 0.7374 0.7374 0.5349 0.4425
0.4402
free energy = -0.177274790442E+04 energy without entropy= -0.177296038949E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 13) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.4300928E-04 (-0.6908877E-05)
number of electron 1151.9999949 magnetization
augmentation part 79.3126804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
5.0383 2.5199 1.6064 1.1812 0.9725 0.9725 0.7690 0.7690 0.6220 0.5277
0.4418 0.4418
free energy = -0.177274786141E+04 energy without entropy= -0.177296286654E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 14) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1414825E-05 (-0.1306689E-04)
number of electron 1151.9999949 magnetization
augmentation part 79.3125189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
5.5318 2.5450 1.5568 1.2291 0.9720 0.9720 0.7223 0.7223 0.6448 0.6448
0.5100 0.4371 0.4495
free energy = -0.177274786000E+04 energy without entropy= -0.177296399763E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 15) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1684501E-05 (-0.3612113E-05)
number of electron 1151.9999949 magnetization
augmentation part 79.3125189 magnetization
free energy = -0.177274786168E+04 energy without entropy= -0.177296419958E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7696 2 -87.8598 3 -87.6478 4 -87.6414 5 -87.3540
6 -87.4893 7 -87.5588 8 -87.2142 9 -87.6184 10 -87.2649
11 -87.6263 12 -87.7055 13 -87.0421 14 -87.6108 15 -87.5147
16 -87.6856 17 -87.2890 18 -87.3868 19 -87.7300 20 -87.8212
21 -87.2385 22 -87.3185 23 -87.7193 24 -87.7825 25 -87.6943
26 -87.7312 27 -87.7438 28 -87.6342 29 -87.6872 30 -87.3354
31 -87.6772 32 -87.1715 33 -87.6216 34 -87.5119 35 -87.2418
36 -87.1607 37 -87.7078 38 -87.6108 39 -87.7371 40 -87.6959
41 -87.7391 42 -87.6410 43 -87.7701 44 -87.6962 45 -87.7827
46 -87.6214 47 -87.8734 48 -87.7511 49 -87.6573 50 -87.1353
51 -87.5672 52 -87.5324 53 -87.7024 54 -87.4217 55 -87.5485
56 -87.1408 57 -87.6068 58 -87.5290 59 -87.5607 60 -87.6201
61 -87.5594 62 -87.5925 63 -87.6673 64 -87.6363 65 -87.1862
66 -87.5892 67 -87.5747 68 -87.5993 69 -87.6577 70 -87.3049
71 -87.7833 72 -87.7814 73 -73.5756 74 -73.6189 75 -73.5661
76 -73.5159 77 -73.5890 78 -73.4551 79 -73.5301 80 -73.5270
81 -73.5602 82 -73.4971 83 -73.5679 84 -73.3583 85 -73.6183
86 -73.7100 87 -73.5011 88 -73.5127 89 -73.4927 90 -73.6978
91 -73.5475 92 -73.5487 93 -73.3389 94 -73.4123 95 -73.5257
96 -73.2764 97 -73.5849 98 -73.5749 99 -73.5129 100 -73.5546
101 -73.4624 102 -73.5263 103 -73.4753 104 -73.5408 105 -73.8359
106 -73.6078 107 -73.7452 108 -73.5161 109 -73.5062 110 -73.4740
111 -73.5092 112 -73.6972 113 -73.7633 114 -73.7572 115 -73.5294
116 -73.5654 117 -73.5392 118 -73.6375 119 -73.4897 120 -73.4835
121 -73.5585 122 -73.5103 123 -73.6642 124 -73.6706 125 -73.5910
126 -73.4353 127 -73.4585 128 -73.3638 129 -73.4771 130 -73.7538
131 -73.6502 132 -73.4075 133 -73.4398 134 -73.5068 135 -73.4235
136 -73.6529 137 -73.4603 138 -73.6151 139 -73.5449 140 -73.5767
141 -73.5349 142 -73.5153 143 -73.5958 144 -73.5401 145 -73.5214
146 -73.5334 147 -73.5703 148 -73.7366 149 -73.6153 150 -73.5201
151 -73.6517 152 -73.5767 153 -73.5957 154 -73.6276 155 -73.5700
156 -73.7782 157 -73.5155 158 -73.6701 159 -73.7589 160 -73.5503
161 -73.5311 162 -73.5839 163 -73.3620 164 -73.4917 165 -73.3401
166 -73.4718 167 -73.3933 168 -73.3884 169 -73.5821 170 -73.5838
171 -73.5224 172 -73.4074 173 -73.4252 174 -73.3719 175 -73.5477
176 -73.6436 177 -73.4655 178 -73.4465 179 -73.4587 180 -73.4944
181 -73.5313 182 -73.4984 183 -73.5165 184 -73.4642 185 -73.5301
186 -73.5862 187 -73.5347 188 -73.5454 189 -73.5212 190 -73.5712
191 -73.4879 192 -73.4875 193 -73.4537 194 -73.5308 195 -73.4652
196 -73.3556 197 -73.5908 198 -73.6165 199 -73.5211 200 -73.5758
201 -73.5481 202 -73.5921 203 -73.6152 204 -73.6495 205 -73.7036
206 -73.7817 207 -73.4871 208 -50.8656 209 -50.9605 210 -50.8956
211 -50.9318 212 -50.9332 213 -50.9285 214 -50.7954 215 -50.9996
216 -50.7896 217 -35.0482 218 -35.1260 219 -35.0878 220 -35.2050
221 -35.2351 222 -35.1049 223 -35.0612 224 -35.1420 225 -35.0580
226 -35.0821 227 -35.1204 228 -35.0984 229 -35.1625 230 -35.0806
231 -35.1157 232 -35.0313 233 -35.1106 234 -35.1213
E-fermi : 0.2545 XC(G=0): -8.4323 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2316 2.00000
2 -19.0854 2.00000
3 -19.0529 2.00000
4 -19.0315 2.00000
5 -19.0042 2.00000
6 -18.9747 2.00000
7 -18.9538 2.00000
8 -18.9070 2.00000
9 -18.8866 2.00000
10 -18.8643 2.00000
11 -18.8617 2.00000
12 -18.8489 2.00000
13 -18.8272 2.00000
14 -18.8043 2.00000
15 -18.7921 2.00000
16 -18.7601 2.00000
17 -18.7251 2.00000
18 -18.7178 2.00000
19 -18.7015 2.00000
20 -18.6917 2.00000
21 -18.6584 2.00000
22 -18.6404 2.00000
23 -18.6258 2.00000
24 -18.6052 2.00000
25 -18.5853 2.00000
26 -18.5774 2.00000
27 -18.5379 2.00000
28 -18.4943 2.00000
29 -18.4497 2.00000
30 -18.4275 2.00000
31 -18.4147 2.00000
32 -18.3677 2.00000
33 -18.3605 2.00000
34 -18.3253 2.00000
35 -18.3177 2.00000
36 -18.2700 2.00000
37 -18.2484 2.00000
38 -18.2299 2.00000
39 -18.1977 2.00000
40 -18.1376 2.00000
41 -18.1218 2.00000
42 -18.1037 2.00000
43 -18.0533 2.00000
44 -18.0283 2.00000
45 -17.9965 2.00000
46 -17.9773 2.00000
47 -17.9556 2.00000
48 -17.9171 2.00000
49 -17.8973 2.00000
50 -17.8931 2.00000
51 -17.8543 2.00000
52 -17.8520 2.00000
53 -17.7980 2.00000
54 -17.7965 2.00000
55 -17.7862 2.00000
56 -17.7632 2.00000
57 -17.7587 2.00000
58 -17.7388 2.00000
59 -17.7351 2.00000
60 -17.7124 2.00000
61 -17.6958 2.00000
62 -17.6631 2.00000
63 -17.6447 2.00000
64 -17.6260 2.00000
65 -17.6210 2.00000
66 -17.5982 2.00000
67 -17.5613 2.00000
68 -17.4939 2.00000
69 -17.4708 2.00000
70 -17.4556 2.00000
71 -17.4402 2.00000
72 -17.4081 2.00000
73 -17.3949 2.00000
74 -17.3890 2.00000
75 -17.3789 2.00000
76 -17.3756 2.00000
77 -17.3485 2.00000
78 -17.3462 2.00000
79 -17.3255 2.00000
80 -17.3169 2.00000
81 -17.3104 2.00000
82 -17.3035 2.00000
83 -17.3009 2.00000
84 -17.2951 2.00000
85 -17.2916 2.00000
86 -17.2839 2.00000
87 -17.2828 2.00000
88 -17.2762 2.00000
89 -17.2686 2.00000
90 -17.2651 2.00000
91 -17.2591 2.00000
92 -17.2557 2.00000
93 -17.2517 2.00000
94 -17.2417 2.00000
95 -17.2390 2.00000
96 -17.2351 2.00000
97 -17.2294 2.00000
98 -17.2204 2.00000
99 -17.2171 2.00000
100 -17.2131 2.00000
101 -17.2062 2.00000
102 -17.2016 2.00000
103 -17.2005 2.00000
104 -17.1955 2.00000
105 -17.1882 2.00000
106 -17.1865 2.00000
107 -17.1803 2.00000
108 -17.1754 2.00000
109 -17.1679 2.00000
110 -17.1663 2.00000
111 -17.1608 2.00000
112 -17.1586 2.00000
113 -17.1538 2.00000
114 -17.1501 2.00000
115 -17.1442 2.00000
116 -17.1385 2.00000
117 -17.1384 2.00000
118 -17.1339 2.00000
119 -17.1298 2.00000
120 -17.1226 2.00000
121 -17.1190 2.00000
122 -17.1122 2.00000
123 -17.1079 2.00000
124 -17.1057 2.00000
125 -17.0951 2.00000
126 -17.0889 2.00000
127 -17.0801 2.00000
128 -17.0772 2.00000
129 -17.0719 2.00000
130 -17.0596 2.00000
131 -17.0495 2.00000
132 -17.0341 2.00000
133 -17.0088 2.00000
134 -16.9791 2.00000
135 -16.9647 2.00000
136 -10.5621 2.00000
137 -10.5283 2.00000
138 -10.5051 2.00000
139 -10.4446 2.00000
140 -10.4273 2.00000
141 -10.4140 2.00000
142 -10.3856 2.00000
143 -10.3673 2.00000
144 -10.3570 2.00000
145 -9.2037 2.00000
146 -8.7599 2.00000
147 -8.7286 2.00000
148 -8.6862 2.00000
149 -8.6528 2.00000
150 -8.5622 2.00000
151 -8.5327 2.00000
152 -8.4151 2.00000
153 -8.3752 2.00000
154 -8.3356 2.00000
155 -8.3237 2.00000
156 -8.2970 2.00000
157 -8.2899 2.00000
158 -8.2183 2.00000
159 -8.1802 2.00000
160 -8.1775 2.00000
161 -8.1272 2.00000
162 -8.1096 2.00000
163 -8.0613 2.00000
164 -7.9482 2.00000
165 -7.9149 2.00000
166 -7.8808 2.00000
167 -7.8574 2.00000
168 -7.8467 2.00000
169 -7.8158 2.00000
170 -7.7487 2.00000
171 -7.7176 2.00000
172 -7.6747 2.00000
173 -7.6173 2.00000
174 -7.5597 2.00000
175 -7.4931 2.00000
176 -7.2629 2.00000
177 -7.2307 2.00000
178 -7.2066 2.00000
179 -7.1992 2.00000
180 -7.1498 2.00000
181 -7.1228 2.00000
182 -7.1030 2.00000
183 -7.0505 2.00000
184 -6.9815 2.00000
185 -6.9291 2.00000
186 -6.6548 2.00000
187 -6.6272 2.00000
188 -6.6051 2.00000
189 -6.5498 2.00000
190 -6.5010 2.00000
191 -6.4829 2.00000
192 -6.4573 2.00000
193 -6.4459 2.00000
194 -6.4202 2.00000
195 -6.4066 2.00000
196 -6.3718 2.00000
197 -6.2898 2.00000
198 -6.2624 2.00000
199 -6.2403 2.00000
200 -6.2126 2.00000
201 -6.1753 2.00000
202 -6.1118 2.00000
203 -6.0921 2.00000
204 -6.0665 2.00000
205 -6.0334 2.00000
206 -6.0192 2.00000
207 -5.9729 2.00000
208 -5.9299 2.00000
209 -5.9216 2.00000
210 -5.8844 2.00000
211 -5.7935 2.00000
212 -5.7866 2.00000
213 -5.7057 2.00000
214 -5.6981 2.00000
215 -5.6690 2.00000
216 -5.6267 2.00000
217 -5.4936 2.00000
218 -5.4600 2.00000
219 -5.4316 2.00000
220 -5.3884 2.00000
221 -5.3842 2.00000
222 -5.3786 2.00000
223 -5.3659 2.00000
224 -5.3509 2.00000
225 -5.3399 2.00000
226 -5.3103 2.00000
227 -5.3046 2.00000
228 -5.2853 2.00000
229 -5.2723 2.00000
230 -5.2691 2.00000
231 -5.2555 2.00000
232 -5.2331 2.00000
233 -5.2274 2.00000
234 -5.2232 2.00000
235 -5.2088 2.00000
236 -5.2022 2.00000
237 -5.1845 2.00000
238 -5.1827 2.00000
239 -5.1645 2.00000
240 -5.1545 2.00000
241 -5.1450 2.00000
242 -5.1411 2.00000
243 -5.1381 2.00000
244 -5.1259 2.00000
245 -5.1194 2.00000
246 -5.1139 2.00000
247 -5.1026 2.00000
248 -5.0965 2.00000
249 -5.0828 2.00000
250 -5.0797 2.00000
251 -5.0754 2.00000
252 -5.0697 2.00000
253 -5.0586 2.00000
254 -5.0490 2.00000
255 -5.0474 2.00000
256 -5.0348 2.00000
257 -5.0233 2.00000
258 -5.0181 2.00000
259 -5.0059 2.00000
260 -4.9960 2.00000
261 -4.9818 2.00000
262 -4.9782 2.00000
263 -4.9773 2.00000
264 -4.9580 2.00000
265 -4.9480 2.00000
266 -4.9352 2.00000
267 -4.9318 2.00000
268 -4.9193 2.00000
269 -4.9069 2.00000
270 -4.8980 2.00000
271 -4.8775 2.00000
272 -4.8689 2.00000
273 -4.8618 2.00000
274 -4.8370 2.00000
275 -4.8311 2.00000
276 -4.8179 2.00000
277 -4.7906 2.00000
278 -4.7755 2.00000
279 -4.7376 2.00000
280 -3.7608 2.00000
281 -3.6944 2.00000
282 -3.6550 2.00000
283 -3.6361 2.00000
284 -3.6293 2.00000
285 -3.5669 2.00000
286 -3.5293 2.00000
287 -3.5226 2.00000
288 -3.5095 2.00000
289 -3.4862 2.00000
290 -3.4415 2.00000
291 -3.4231 2.00000
292 -3.4063 2.00000
293 -3.3753 2.00000
294 -3.3586 2.00000
295 -3.3354 2.00000
296 -3.3130 2.00000
297 -3.2437 2.00000
298 -3.0644 2.00000
299 -3.0457 2.00000
300 -3.0303 2.00000
301 -3.0241 2.00000
302 -3.0047 2.00000
303 -2.9821 2.00000
304 -2.9658 2.00000
305 -2.9406 2.00000
306 -2.9359 2.00000
307 -2.9191 2.00000
308 -2.9159 2.00000
309 -2.9101 2.00000
310 -2.8965 2.00000
311 -2.8900 2.00000
312 -2.8759 2.00000
313 -2.8729 2.00000
314 -2.8607 2.00000
315 -2.8499 2.00000
316 -2.8382 2.00000
317 -2.8213 2.00000
318 -2.8077 2.00000
319 -2.8009 2.00000
320 -2.7854 2.00000
321 -2.7650 2.00000
322 -2.7464 2.00000
323 -2.7421 2.00000
324 -2.7348 2.00000
325 -2.7118 2.00000
326 -2.6992 2.00000
327 -2.6883 2.00000
328 -2.6616 2.00000
329 -2.6585 2.00000
330 -2.6447 2.00000
331 -2.6247 2.00000
332 -2.6131 2.00000
333 -2.5973 2.00000
334 -2.5794 2.00000
335 -2.5778 2.00000
336 -2.5590 2.00000
337 -2.5522 2.00000
338 -2.5447 2.00000
339 -2.5230 2.00000
340 -2.5161 2.00000
341 -2.5079 2.00000
342 -2.4962 2.00000
343 -2.4906 2.00000
344 -2.4820 2.00000
345 -2.4726 2.00000
346 -2.4515 2.00000
347 -2.4455 2.00000
348 -2.4397 2.00000
349 -2.4336 2.00000
350 -2.4118 2.00000
351 -2.4098 2.00000
352 -2.3921 2.00000
353 -2.3882 2.00000
354 -2.3784 2.00000
355 -2.3716 2.00000
356 -2.3579 2.00000
357 -2.3434 2.00000
358 -2.3397 2.00000
359 -2.3216 2.00000
360 -2.3121 2.00000
361 -2.3003 2.00000
362 -2.2740 2.00000
363 -2.2708 2.00000
364 -2.2592 2.00000
365 -2.2496 2.00000
366 -2.2391 2.00000
367 -2.2138 2.00000
368 -2.2015 2.00000
369 -2.1827 2.00000
370 -2.1687 2.00000
371 -2.1563 2.00000
372 -2.1396 2.00000
373 -2.1279 2.00000
374 -2.1166 2.00000
375 -2.1159 2.00000
376 -2.0978 2.00000
377 -2.0917 2.00000
378 -2.0860 2.00000
379 -2.0697 2.00000
380 -2.0497 2.00000
381 -2.0464 2.00000
382 -2.0361 2.00000
383 -2.0333 2.00000
384 -2.0265 2.00000
385 -2.0112 2.00000
386 -1.9992 2.00000
387 -1.9961 2.00000
388 -1.9903 2.00000
389 -1.9755 2.00000
390 -1.9710 2.00000
391 -1.9599 2.00000
392 -1.9561 2.00000
393 -1.9390 2.00000
394 -1.9269 2.00000
395 -1.9105 2.00000
396 -1.9034 2.00000
397 -1.8948 2.00000
398 -1.8854 2.00000
399 -1.8758 2.00000
400 -1.8735 2.00000
401 -1.8667 2.00000
402 -1.8510 2.00000
403 -1.8478 2.00000
404 -1.8320 2.00000
405 -1.8269 2.00000
406 -1.8119 2.00000
407 -1.8066 2.00000
408 -1.7966 2.00000
409 -1.7851 2.00000
410 -1.7751 2.00000
411 -1.7717 2.00000
412 -1.7631 2.00000
413 -1.7501 2.00000
414 -1.7451 2.00000
415 -1.7341 2.00000
416 -1.7203 2.00000
417 -1.7084 2.00000
418 -1.6997 2.00000
419 -1.6925 2.00000
420 -1.6867 2.00000
421 -1.6746 2.00000
422 -1.6643 2.00000
423 -1.6559 2.00000
424 -1.6551 2.00000
425 -1.6443 2.00000
426 -1.6351 2.00000
427 -1.6099 2.00000
428 -1.6047 2.00000
429 -1.5982 2.00000
430 -1.5767 2.00000
431 -1.5696 2.00000
432 -1.5680 2.00000
433 -1.5629 2.00000
434 -1.5612 2.00000
435 -1.5575 2.00000
436 -1.5384 2.00000
437 -1.5269 2.00000
438 -1.5052 2.00000
439 -1.4968 2.00000
440 -1.4899 2.00000
441 -1.4766 2.00000
442 -1.4659 2.00000
443 -1.4472 2.00000
444 -1.4385 2.00000
445 -1.4153 2.00000
446 -1.4024 2.00000
447 -1.3923 2.00000
448 -1.3821 2.00000
449 -1.3719 2.00000
450 -1.3647 2.00000
451 -1.3607 2.00000
452 -1.3484 2.00000
453 -1.3413 2.00000
454 -1.3311 2.00000
455 -1.3248 2.00000
456 -1.3092 2.00000
457 -1.3046 2.00000
458 -1.3022 2.00000
459 -1.2799 2.00000
460 -1.2724 2.00000
461 -1.2553 2.00000
462 -1.2437 2.00000
463 -1.2329 2.00000
464 -1.2131 2.00000
465 -1.2093 2.00000
466 -1.2061 2.00000
467 -1.1953 2.00000
468 -1.1818 2.00000
469 -1.1763 2.00000
470 -1.1668 2.00000
471 -1.1424 2.00000
472 -1.1255 2.00000
473 -1.1207 2.00000
474 -1.1048 2.00000
475 -1.0866 2.00000
476 -1.0797 2.00000
477 -1.0674 2.00000
478 -1.0478 2.00000
479 -1.0400 2.00000
480 -1.0159 2.00000
481 -1.0036 2.00000
482 -0.9995 2.00000
483 -0.9867 2.00000
484 -0.9622 2.00000
485 -0.9510 2.00000
486 -0.9412 2.00000
487 -0.9282 2.00000
488 -0.9250 2.00000
489 -0.9124 2.00000
490 -0.8973 2.00000
491 -0.8893 2.00000
492 -0.8789 2.00000
493 -0.8730 2.00000
494 -0.8580 2.00000
495 -0.8489 2.00000
496 -0.8426 2.00000
497 -0.8287 2.00000
498 -0.8210 2.00000
499 -0.8132 2.00000
500 -0.8105 2.00000
501 -0.7882 2.00000
502 -0.7853 2.00000
503 -0.7782 2.00000
504 -0.7662 2.00000
505 -0.7453 2.00000
506 -0.7345 2.00000
507 -0.7257 2.00000
508 -0.7164 2.00000
509 -0.7117 2.00000
510 -0.7045 2.00000
511 -0.6987 2.00000
512 -0.6941 2.00000
513 -0.6790 2.00000
514 -0.6751 2.00000
515 -0.6688 2.00000
516 -0.6568 2.00000
517 -0.6400 2.00000
518 -0.6333 2.00000
519 -0.6158 2.00000
520 -0.6065 2.00000
521 -0.6022 2.00000
522 -0.5877 2.00000
523 -0.5811 2.00000
524 -0.5755 2.00000
525 -0.5722 2.00000
526 -0.5564 2.00000
527 -0.5501 2.00000
528 -0.5338 2.00000
529 -0.5250 2.00000
530 -0.5136 2.00000
531 -0.5030 2.00000
532 -0.4799 2.00000
533 -0.4683 2.00000
534 -0.4444 2.00001
535 -0.4387 2.00001
536 -0.4309 2.00001
537 -0.4218 2.00002
538 -0.4192 2.00002
539 -0.4072 2.00003
540 -0.3851 2.00006
541 -0.3741 2.00008
542 -0.3666 2.00010
543 -0.3582 2.00013
544 -0.3479 2.00018
545 -0.3278 2.00030
546 -0.3218 2.00036
547 -0.3173 2.00040
548 -0.3040 2.00057
549 -0.2912 2.00079
550 -0.2819 2.00099
551 -0.2656 2.00146
552 -0.2577 2.00176
553 -0.2349 2.00293
554 -0.2276 2.00343
555 -0.2200 2.00402
556 -0.2075 2.00519
557 -0.1965 2.00645
558 -0.1800 2.00881
559 -0.1565 2.01334
560 -0.1318 2.01984
561 -0.1197 2.02373
562 -0.1068 2.02840
563 -0.0969 2.03228
564 -0.0877 2.03616
565 -0.0589 2.04919
566 -0.0570 2.05007
567 -0.0430 2.05643
568 0.0060 2.07082
569 0.0289 2.06763
570 0.0574 2.04700
571 0.0628 2.04047
572 0.0808 2.01096
573 0.0902 1.99050
574 0.1148 1.91844
575 0.1286 1.86550
576 0.1712 1.64111
577 5.6880 0.00000
578 6.6773 0.00000
579 6.7154 0.00000
580 6.7327 0.00000
581 6.7580 0.00000
582 6.8268 0.00000
583 6.8616 0.00000
584 7.3061 0.00000
585 7.3774 0.00000
586 7.4142 0.00000
587 7.4565 0.00000
588 7.4721 0.00000
589 7.4851 0.00000
590 7.4997 0.00000
591 7.5169 0.00000
592 7.5266 0.00000
593 7.5709 0.00000
594 7.6080 0.00000
595 7.6363 0.00000
596 7.9053 0.00000
597 7.9476 0.00000
598 7.9692 0.00000
599 8.0078 0.00000
600 8.0299 0.00000
601 8.0580 0.00000
602 8.0656 0.00000
603 8.1293 0.00000
604 8.1525 0.00000
605 8.1771 0.00000
606 8.2102 0.00000
607 8.2282 0.00000
608 8.2655 0.00000
609 8.3096 0.00000
610 8.3182 0.00000
611 8.3502 0.00000
612 8.3678 0.00000
613 8.3937 0.00000
614 8.4053 0.00000
615 8.4342 0.00000
616 8.4624 0.00000
617 8.4784 0.00000
618 8.5359 0.00000
619 8.5649 0.00000
620 8.5793 0.00000
621 8.5827 0.00000
622 8.6180 0.00000
623 8.6478 0.00000
624 8.6505 0.00000
625 8.6756 0.00000
626 8.6974 0.00000
627 8.7270 0.00000
628 8.7453 0.00000
629 8.7592 0.00000
630 8.7698 0.00000
631 8.7843 0.00000
632 8.8056 0.00000
633 8.8281 0.00000
634 8.8658 0.00000
635 8.8967 0.00000
636 8.9265 0.00000
637 8.9328 0.00000
638 8.9500 0.00000
639 8.9900 0.00000
640 8.9968 0.00000
641 9.0211 0.00000
642 9.0304 0.00000
643 9.0471 0.00000
644 9.0640 0.00000
645 9.0816 0.00000
646 9.0920 0.00000
647 9.1144 0.00000
648 9.1252 0.00000
649 9.1327 0.00000
650 9.1498 0.00000
651 9.1871 0.00000
652 9.2059 0.00000
653 9.2144 0.00000
654 9.2289 0.00000
655 9.2414 0.00000
656 9.2585 0.00000
657 9.2718 0.00000
658 9.2833 0.00000
659 9.3105 0.00000
660 9.3212 0.00000
661 9.3274 0.00000
662 9.3478 0.00000
663 9.3619 0.00000
664 9.3690 0.00000
665 9.3726 0.00000
666 9.4012 0.00000
667 9.4195 0.00000
668 9.4370 0.00000
669 9.4504 0.00000
670 9.4604 0.00000
671 9.4745 0.00000
672 9.5000 0.00000
673 9.5038 0.00000
674 9.5228 0.00000
675 9.5367 0.00000
676 9.5444 0.00000
677 9.5636 0.00000
678 9.5797 0.00000
679 9.5992 0.00000
680 9.6038 0.00000
681 9.6189 0.00000
682 9.6324 0.00000
683 9.6401 0.00000
684 9.6513 0.00000
685 9.6731 0.00000
686 9.6848 0.00000
687 9.7055 0.00000
688 9.7104 0.00000
689 9.7122 0.00000
690 9.7330 0.00000
691 9.7440 0.00000
692 9.7562 0.00000
693 9.7621 0.00000
694 9.7813 0.00000
695 9.7972 0.00000
696 9.8135 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.906 26.381 0.001 -0.003 0.000 0.002 -0.006 0.001
26.381 36.816 0.001 -0.004 0.000 0.002 -0.008 0.001
0.001 0.001 4.236 -0.000 0.000 7.899 -0.001 0.000
-0.003 -0.004 -0.000 4.237 -0.000 -0.001 7.899 -0.000
0.000 0.000 0.000 -0.000 4.236 0.000 -0.000 7.898
0.002 0.002 7.899 -0.001 0.000 14.737 -0.001 0.001
-0.006 -0.008 -0.001 7.899 -0.000 -0.001 14.738 -0.001
0.001 0.001 0.000 -0.000 7.898 0.001 -0.001 14.736
total augmentation occupancy for first ion, spin component: 1
13.162 -6.962 0.075 0.244 0.138 -0.027 -0.099 -0.054
-6.962 3.813 -0.057 -0.136 -0.089 0.018 0.055 0.033
0.075 -0.057 6.002 0.034 -0.342 -1.974 -0.011 0.132
0.244 -0.136 0.034 6.426 -0.109 -0.011 -2.145 0.037
0.138 -0.089 -0.342 -0.109 5.730 0.132 0.037 -1.870
-0.027 0.018 -1.974 -0.011 0.132 0.669 0.004 -0.050
-0.099 0.055 -0.011 -2.145 0.037 0.004 0.736 -0.013
-0.054 0.033 0.132 0.037 -1.870 -0.050 -0.013 0.630
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13817.67120-13494.12033-11089.04993 179.78149 357.13897 166.38841
Hartree 9403.27016 9516.64795 10074.73985 84.32344 170.10920 66.92255
E(xc) -5309.29824 -5308.59253 -5305.89470 0.18172 0.30971 0.15655
Local -12409.58705-12807.79350-15559.53432 -257.52285 -500.71975 -216.95398
n-local -1144.80872 -1148.04110 -1057.16435 2.80751 3.33260 1.51055
augment 587.61386 586.51198 566.91433 -0.56010 -1.73421 -1.05860
Kinetic 21252.40661 21209.77296 20847.33213 -7.87632 -40.14211 -22.91974
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4285659 -16.9685715 -94.0109871 1.1348893 -11.7055869 -5.9542680
in kB -4.7294797 -8.5116352 -47.1570180 0.5692738 -5.8716602 -2.9867309
external PRESSURE = -20.1327110 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.909E+00 -.218E+02 0.143E+02 -.871E+00 0.215E+02 -.129E+02 -.153E+00 0.397E+00 -.138E+01 -.191E-03 -.356E-02 -.138E-02
0.110E+02 -.316E+01 -.541E+01 -.109E+02 0.510E+01 0.568E+01 -.143E+00 -.184E+01 -.210E+00 -.151E-02 -.936E-03 0.135E-02
0.118E+02 -.482E+01 0.809E+01 -.108E+02 0.454E+01 -.712E+01 -.914E+00 0.380E+00 -.997E+00 -.206E-02 -.787E-03 0.259E-02
0.801E+01 -.956E+00 -.576E+01 -.900E+01 0.119E+01 0.612E+01 0.884E+00 -.179E+00 -.428E+00 -.684E-03 0.412E-03 0.250E-02
0.411E+02 -.158E+02 0.415E+02 -.431E+02 0.130E+02 -.442E+02 0.197E+01 0.271E+01 0.266E+01 -.188E-02 -.634E-05 0.439E-03
0.382E+01 -.507E+02 0.399E+02 -.651E+01 0.536E+02 -.433E+02 0.280E+01 -.293E+01 0.341E+01 0.510E-03 -.297E-02 -.167E-02
0.118E+02 0.124E+02 0.134E+02 -.105E+02 -.114E+02 -.120E+02 -.143E+01 -.975E+00 -.137E+01 -.940E-04 0.606E-03 -.157E-02
-.131E+02 0.535E+02 -.217E+02 0.108E+02 -.568E+02 0.233E+02 0.236E+01 0.336E+01 -.165E+01 -.883E-03 -.155E-02 -.246E-02
-.577E+01 0.701E+01 -.325E+01 0.433E+01 -.703E+01 0.253E+01 0.143E+01 0.778E-01 0.853E+00 0.386E-04 0.288E-02 0.211E-03
0.568E+02 0.293E+01 -.460E+02 -.580E+02 -.155E+01 0.489E+02 0.126E+01 -.145E+01 -.297E+01 -.585E-03 0.226E-02 0.255E-02
0.158E+02 -.729E+00 0.429E+01 -.148E+02 0.702E+00 -.391E+01 -.995E+00 0.312E-01 -.377E+00 -.849E-03 0.317E-02 0.187E-02
0.742E+01 -.281E+01 -.790E+01 -.845E+01 0.202E+01 0.695E+01 0.102E+01 0.795E+00 0.991E+00 0.264E-03 0.176E-02 0.152E-02
-.645E+02 0.121E+02 0.240E+02 0.669E+02 -.113E+02 -.253E+02 -.249E+01 -.603E+00 0.127E+01 -.136E-02 0.853E-03 0.333E-04
0.142E+02 0.144E+02 -.412E+01 -.132E+02 -.148E+02 0.355E+01 -.111E+01 0.388E+00 0.621E+00 0.560E-03 0.115E-02 -.266E-02
-.166E+01 0.139E+01 -.636E-01 0.193E+01 -.165E+01 -.886E+00 -.291E+00 0.194E+00 0.109E+01 0.135E-03 0.372E-03 -.188E-02
0.112E+02 -.358E+01 -.204E+01 -.113E+02 0.255E+01 0.194E+01 0.194E+00 0.101E+01 0.180E-01 -.763E-03 0.225E-02 -.164E-02
-.400E+02 0.127E+02 0.198E+02 0.445E+02 -.119E+02 -.212E+02 -.471E+01 -.876E+00 0.149E+01 0.294E-03 0.787E-03 -.778E-03
0.387E+02 0.723E+01 -.408E+02 -.414E+02 -.412E+01 0.435E+02 0.274E+01 -.302E+01 -.278E+01 -.106E-02 -.105E-02 0.717E-04
-.544E+01 0.899E+01 -.109E+02 0.410E+01 -.785E+01 0.981E+01 0.149E+01 -.116E+01 0.114E+01 -.120E-02 -.210E-02 0.935E-04
0.252E+02 -.335E+01 -.158E+02 -.235E+02 0.189E+01 0.135E+02 -.169E+01 0.131E+01 0.239E+01 -.796E-03 -.208E-02 -.166E-03
-.446E+02 0.106E+02 0.267E+02 0.494E+02 -.980E+01 -.279E+02 -.492E+01 -.769E+00 0.127E+01 -.922E-03 -.100E-02 -.194E-04
0.446E+02 0.907E+01 -.429E+02 -.465E+02 -.584E+01 0.448E+02 0.191E+01 -.323E+01 -.183E+01 -.282E-03 0.170E-02 0.215E-03
0.232E+00 -.449E+01 -.131E+01 -.995E+00 0.531E+01 0.313E+00 0.848E+00 -.844E+00 0.105E+01 0.625E-04 -.101E-02 0.997E-04
0.114E+02 -.110E+02 -.603E+01 -.102E+02 0.905E+01 0.491E+01 -.116E+01 0.187E+01 0.130E+01 -.818E-03 -.803E-03 0.195E-02
0.324E+01 -.282E+02 0.182E+02 -.258E+01 0.269E+02 -.168E+02 -.551E+00 0.144E+01 -.142E+01 0.106E-02 -.325E-02 -.198E-02
-.168E+02 -.140E+01 0.279E+01 0.155E+02 0.194E+01 -.184E+01 0.125E+01 -.552E+00 -.106E+01 0.177E-02 -.180E-04 -.330E-04
0.527E+01 -.255E+01 0.147E+02 -.513E+01 0.175E+01 -.141E+02 -.163E+00 0.871E+00 -.645E+00 0.128E-02 -.168E-03 0.329E-03
-.356E+01 0.670E+01 0.791E+01 0.361E+01 -.600E+01 -.725E+01 0.426E-01 -.683E+00 -.734E+00 0.179E-02 0.110E-02 0.138E-02
0.867E+01 -.144E+02 -.307E+01 -.736E+01 0.138E+02 0.357E+01 -.125E+01 0.615E+00 -.529E+00 -.905E-05 0.116E-02 0.110E-02
-.130E+01 -.530E+02 0.516E+02 -.155E+01 0.549E+02 -.539E+02 0.287E+01 -.196E+01 0.234E+01 -.237E-03 -.187E-02 0.279E-03
0.160E+02 0.587E+01 -.239E+01 -.148E+02 -.613E+01 0.318E+01 -.114E+01 0.325E+00 -.892E+00 -.110E-03 0.664E-03 -.458E-03
-.535E+01 0.600E+02 -.236E+02 0.412E+01 -.636E+02 0.250E+02 0.134E+01 0.371E+01 -.155E+01 -.170E-03 -.151E-02 -.142E-02
-.772E+01 0.584E+01 -.688E+01 0.716E+01 -.571E+01 0.565E+01 0.588E+00 -.181E-01 0.132E+01 0.487E-03 0.270E-02 0.687E-03
0.895E+01 0.419E+01 -.338E+01 -.703E+01 -.424E+01 0.219E+01 -.188E+01 -.817E-01 0.110E+01 0.120E-02 0.173E-02 0.842E-03
-.250E+02 0.600E+01 -.369E+02 0.276E+02 -.816E+01 0.402E+02 -.251E+01 0.220E+01 -.329E+01 0.120E-02 0.220E-02 0.146E-02
0.448E+02 -.131E+02 0.255E+02 -.488E+02 0.114E+02 -.272E+02 0.411E+01 0.182E+01 0.177E+01 0.866E-04 0.772E-03 0.462E-03
-.327E+01 0.115E+02 -.559E+01 0.238E+01 -.113E+02 0.481E+01 0.896E+00 -.160E-01 0.694E+00 0.219E-03 0.593E-03 -.289E-03
-.103E+02 0.112E+02 -.524E+01 0.996E+01 -.118E+02 0.537E+01 0.402E+00 0.548E+00 -.111E+00 -.338E-03 0.222E-03 -.116E-02
0.795E+01 0.193E+01 -.752E+00 -.773E+01 -.178E+01 0.584E+00 -.352E+00 -.166E+00 0.202E+00 -.106E-02 -.156E-03 -.717E-03
0.232E+01 0.774E+01 -.304E+01 -.159E+01 -.769E+01 0.290E+01 -.711E+00 -.534E-01 0.434E-01 -.356E-03 0.165E-02 -.722E-03
0.607E+01 -.407E+01 -.280E+01 -.515E+01 0.242E+01 0.287E+01 -.813E+00 0.165E+01 -.574E-01 0.153E-03 0.744E-03 -.416E-03
-.893E+01 0.691E+01 0.101E+02 0.813E+01 -.684E+01 -.957E+01 0.938E+00 -.765E-01 -.498E+00 0.740E-03 -.165E-02 -.194E-02
-.810E+01 0.121E+02 0.111E+00 0.649E+01 -.994E+01 0.251E+00 0.169E+01 -.204E+01 -.354E+00 0.929E-03 -.229E-02 -.194E-02
0.144E+02 -.266E+00 -.149E+02 -.123E+02 -.308E-01 0.135E+02 -.218E+01 0.224E+00 0.135E+01 0.103E-02 -.209E-02 -.183E-02
0.137E+02 -.217E+01 0.221E+01 -.123E+02 0.170E+01 -.228E+01 -.137E+01 0.443E+00 0.878E-01 -.750E-03 -.154E-02 -.660E-03
-.129E+02 0.901E+01 -.206E+01 0.129E+02 -.910E+01 0.219E+01 0.152E+00 -.162E-01 -.471E-01 -.364E-03 0.176E-02 0.167E-02
-.843E+01 -.176E+01 -.152E+01 0.748E+01 0.300E+01 0.124E+01 0.108E+01 -.115E+01 0.314E+00 -.101E-02 -.713E-03 0.197E-02
0.253E+01 -.125E+02 0.145E+01 -.121E+01 0.119E+02 -.113E+01 -.138E+01 0.403E+00 -.303E+00 -.322E-03 -.202E-03 0.282E-02
-.427E+01 -.167E+02 0.132E+02 0.481E+01 0.169E+02 -.122E+02 -.482E+00 -.210E+00 -.918E+00 -.757E-03 -.256E-02 0.254E-04
-.606E+02 -.809E+01 -.213E+02 0.641E+02 0.682E+01 0.228E+02 -.361E+01 0.138E+01 -.159E+01 -.494E-04 0.126E-03 0.265E-03
-.238E+01 -.827E+01 0.863E+01 0.287E+01 0.767E+01 -.828E+01 -.565E+00 0.646E+00 -.451E+00 0.646E-03 -.946E-03 0.207E-02
-.159E+02 0.704E+01 0.234E+01 0.151E+02 -.683E+01 -.154E+01 0.796E+00 -.241E+00 -.949E+00 -.110E-02 0.110E-03 0.358E-02
-.393E+01 -.779E+01 -.280E+01 0.528E+01 0.767E+01 0.311E+01 -.134E+01 0.103E+00 -.279E+00 0.193E-02 0.153E-02 -.621E-03
-.605E+01 -.598E+02 0.465E+02 0.349E+01 0.614E+02 -.485E+02 0.259E+01 -.160E+01 0.185E+01 -.282E-03 -.212E-02 -.439E-03
0.427E+01 0.150E+02 -.358E+01 -.355E+01 -.148E+02 0.453E+01 -.721E+00 -.221E+00 -.101E+01 0.346E-03 0.249E-03 -.248E-02
-.182E+02 0.576E+02 -.202E+02 0.165E+02 -.611E+02 0.217E+02 0.182E+01 0.359E+01 -.148E+01 0.562E-03 -.125E-02 -.313E-02
-.829E+01 0.618E+01 -.286E+01 0.777E+01 -.567E+01 0.261E+01 0.607E+00 -.619E+00 0.278E+00 -.580E-03 0.192E-02 0.207E-02
-.636E+01 0.676E+01 -.315E+01 0.804E+01 -.759E+01 0.244E+01 -.174E+01 0.673E+00 0.663E+00 -.742E-03 0.651E-03 0.166E-02
-.464E+00 -.192E+01 0.789E+01 0.542E+00 0.188E+01 -.777E+01 -.240E+00 0.980E-01 -.181E+00 -.234E-03 0.254E-02 0.192E-02
-.128E+02 0.319E+01 0.821E+01 0.120E+02 -.340E+01 -.780E+01 0.975E+00 0.164E+00 -.451E+00 -.444E-03 0.103E-02 0.248E-02
-.239E+02 0.130E+01 -.956E+01 0.222E+02 -.194E+01 0.841E+01 0.187E+01 0.730E+00 0.111E+01 0.145E-02 -.626E-04 -.165E-02
-.240E+01 0.498E+01 -.546E+01 0.278E+01 -.607E+01 0.543E+01 -.346E+00 0.948E+00 0.140E+00 -.295E-03 0.966E-03 -.224E-02
-.261E+01 -.893E+00 -.462E+01 0.271E+01 0.998E+00 0.463E+01 -.190E+00 -.105E+00 -.129E-01 0.990E-03 -.499E-03 -.180E-02
0.770E-01 0.800E+01 -.940E+01 0.425E+00 -.741E+01 0.926E+01 -.520E+00 -.527E+00 0.183E+00 0.105E-02 0.201E-02 -.229E-02
-.514E+02 0.166E+02 0.182E+02 0.560E+02 -.150E+02 -.197E+02 -.469E+01 -.173E+01 0.164E+01 -.879E-04 0.837E-03 0.881E-03
-.195E+02 0.334E+01 0.613E+01 0.189E+02 -.332E+01 -.569E+01 0.788E+00 -.190E-01 -.538E+00 0.405E-03 -.874E-03 -.663E-03
-.168E+02 -.181E+01 -.271E+01 0.156E+02 0.171E+01 0.221E+01 0.117E+01 0.141E+00 0.415E+00 0.398E-03 -.172E-02 -.640E-03
0.399E+01 0.107E+01 -.282E+01 -.256E+01 -.319E+00 0.329E+01 -.149E+01 -.817E+00 -.424E+00 -.657E-04 -.127E-02 0.307E-03
0.218E+00 -.353E+01 -.912E+00 0.826E+00 0.370E+01 0.103E+01 -.101E+01 -.232E+00 -.146E+00 0.163E-02 -.127E-02 -.145E-02
0.228E+02 0.474E+00 -.369E+02 -.253E+02 0.131E+01 0.402E+02 0.255E+01 -.185E+01 -.312E+01 0.383E-03 0.152E-02 0.516E-03
-.923E+01 -.126E+02 -.846E+01 0.833E+01 0.127E+02 0.731E+01 0.958E+00 0.108E+00 0.122E+01 0.124E-02 -.768E-04 0.694E-03
0.126E+02 0.334E+01 0.337E+01 -.109E+02 -.274E+01 -.368E+01 -.173E+01 -.827E+00 0.467E+00 0.919E-03 -.100E-02 0.288E-03
0.133E+02 -.687E+02 -.709E+02 -.153E+02 0.825E+02 0.877E+02 0.187E+01 -.137E+02 -.169E+02 -.176E-02 -.509E-02 0.335E-03
0.169E+02 0.238E+02 0.515E+02 -.168E+02 -.353E+02 -.665E+02 -.108E+00 0.115E+02 0.150E+02 -.127E-02 -.208E-02 0.296E-02
-.349E+01 -.514E+02 0.818E+02 0.515E+01 0.626E+02 -.968E+02 -.160E+01 -.112E+02 0.149E+02 -.142E-02 -.496E-02 -.311E-03
0.381E+02 0.329E+02 -.106E+03 -.389E+02 -.440E+02 0.123E+03 0.879E+00 0.112E+02 -.174E+02 -.101E-02 0.362E-02 0.525E-02
0.596E+02 -.191E+01 0.770E+02 -.722E+02 0.304E+01 -.922E+02 0.125E+02 -.114E+01 0.152E+02 0.153E-02 -.150E-03 0.144E-02
0.536E+02 0.116E+02 -.794E+02 -.661E+02 -.152E+02 0.954E+02 0.126E+02 0.346E+01 -.160E+02 -.291E-02 -.203E-03 0.505E-02
-.544E+01 -.645E+02 -.594E+02 0.178E+02 0.736E+02 0.743E+02 -.123E+02 -.900E+01 -.150E+02 -.319E-02 -.490E-04 0.245E-02
-.279E+02 -.709E+02 -.443E+02 0.405E+02 0.820E+02 0.587E+02 -.125E+02 -.110E+02 -.144E+02 -.170E-02 -.596E-03 0.371E-03
0.257E+02 -.252E+02 0.784E+02 -.296E+02 0.325E+02 -.907E+02 0.397E+01 -.736E+01 0.122E+02 -.176E-02 0.898E-03 -.257E-03
-.226E+01 0.935E+02 -.760E+02 0.505E+01 -.107E+03 0.928E+02 -.278E+01 0.134E+02 -.167E+02 0.510E-03 -.299E-02 -.570E-02
0.493E+02 0.369E+02 0.449E+02 -.598E+02 -.426E+02 -.577E+02 0.104E+02 0.569E+01 0.128E+02 -.984E-03 -.134E-03 -.917E-03
0.394E+02 -.753E+01 -.732E+02 -.499E+02 0.137E+02 0.896E+02 0.105E+02 -.612E+01 -.165E+02 -.232E-03 -.187E-02 -.384E-02
-.409E+02 -.899E+01 -.435E+02 0.525E+02 0.185E+01 0.601E+02 -.116E+02 0.718E+01 -.166E+02 0.141E-02 -.526E-02 -.329E-02
-.242E+02 -.379E+02 0.910E+02 0.353E+02 0.382E+02 -.105E+03 -.110E+02 -.271E+00 0.145E+02 -.224E-03 -.478E-02 -.239E-02
-.663E+01 -.224E+02 -.505E+02 0.992E+01 0.318E+02 0.632E+02 -.335E+01 -.942E+01 -.126E+02 -.100E-02 0.187E-02 0.326E-02
0.145E+02 0.632E+02 0.558E+02 -.979E+01 -.772E+02 -.730E+02 -.481E+01 0.140E+02 0.172E+02 0.622E-03 0.423E-02 0.359E-02
0.209E+02 -.408E+02 0.663E+02 -.241E+02 0.519E+02 -.815E+02 0.321E+01 -.112E+02 0.153E+02 -.326E-03 0.737E-02 0.174E-02
0.329E+02 0.204E+02 -.832E+02 -.348E+02 -.309E+02 0.974E+02 0.185E+01 0.105E+02 -.141E+02 -.975E-03 0.989E-05 0.959E-03
0.454E+02 -.418E+02 0.769E+02 -.598E+02 0.518E+02 -.943E+02 0.144E+02 -.998E+01 0.174E+02 0.169E-02 0.349E-02 0.148E-02
0.599E+02 0.369E+02 -.900E+02 -.740E+02 -.455E+02 0.108E+03 0.141E+02 0.866E+01 -.177E+02 -.697E-03 0.319E-02 0.375E-02
-.958E+02 0.535E+02 0.706E+02 0.110E+03 -.629E+02 -.873E+02 -.147E+02 0.942E+01 0.166E+02 -.236E-02 0.129E-02 0.292E-02
-.305E+02 -.180E+02 -.263E+02 0.347E+02 0.275E+02 0.384E+02 -.425E+01 -.959E+01 -.121E+02 -.867E-03 0.167E-02 -.230E-02
0.679E+01 0.574E+02 0.716E+02 -.476E+01 -.702E+02 -.886E+02 -.206E+01 0.128E+02 0.171E+02 -.390E-03 0.289E-02 -.490E-02
0.320E+02 -.196E+02 0.748E+02 -.455E+02 0.269E+02 -.906E+02 0.134E+02 -.732E+01 0.158E+02 -.403E-03 -.250E-03 -.219E-02
0.506E+02 0.250E+02 -.899E+02 -.567E+02 -.354E+02 0.106E+03 0.616E+01 0.104E+02 -.156E+02 -.436E-03 0.495E-02 -.940E-03
0.589E+02 -.260E+02 0.710E+02 -.712E+02 0.336E+02 -.854E+02 0.123E+02 -.767E+01 0.144E+02 -.231E-02 0.124E-02 -.114E-02
0.446E+02 0.444E+02 -.599E+02 -.560E+02 -.549E+02 0.725E+02 0.113E+02 0.105E+02 -.126E+02 -.652E-03 0.253E-02 -.362E-02
-.292E+02 -.151E+02 -.637E+02 0.420E+02 0.226E+02 0.773E+02 -.126E+02 -.747E+01 -.136E+02 0.199E-02 0.400E-02 -.198E-02
-.401E+02 0.344E+02 0.686E+02 0.525E+02 -.400E+02 -.854E+02 -.126E+02 0.557E+01 0.166E+02 0.143E-03 0.233E-02 -.352E-02
-.205E+02 -.402E+02 -.475E+02 0.259E+02 0.513E+02 0.627E+02 -.540E+01 -.112E+02 -.150E+02 -.312E-03 0.382E-02 0.202E-04
-.475E+01 0.659E+02 0.512E+02 0.116E+02 -.782E+02 -.691E+02 -.689E+01 0.124E+02 0.180E+02 -.787E-03 -.237E-02 -.525E-03
0.302E+02 -.104E+02 0.608E+02 -.389E+02 0.181E+02 -.750E+02 0.867E+01 -.775E+01 0.142E+02 -.476E-03 -.246E-02 -.178E-02
0.136E+02 0.252E+02 -.651E+02 -.140E+02 -.352E+02 0.778E+02 0.390E+00 0.986E+01 -.127E+02 -.212E-02 -.288E-02 0.756E-03
0.713E+02 -.256E+02 0.770E+02 -.866E+02 0.319E+02 -.968E+02 0.152E+02 -.626E+01 0.197E+02 0.386E-03 -.382E-02 -.196E-02
0.547E+02 0.347E+02 -.772E+02 -.663E+02 -.411E+02 0.923E+02 0.114E+02 0.639E+01 -.151E+02 -.228E-02 -.277E-02 0.433E-03
-.810E+02 0.262E+02 0.698E+02 0.943E+02 -.316E+02 -.844E+02 -.133E+02 0.545E+01 0.146E+02 -.415E-03 -.160E-02 -.161E-04
-.527E+02 -.345E+02 -.332E+02 0.626E+02 0.431E+02 0.467E+02 -.992E+01 -.855E+01 -.135E+02 -.620E-03 -.636E-03 -.710E-03
-.207E+02 0.638E+02 0.770E+02 0.297E+02 -.792E+02 -.971E+02 -.899E+01 0.155E+02 0.201E+02 -.137E-02 0.541E-03 0.183E-02
0.438E+02 -.135E+02 0.566E+02 -.558E+02 0.189E+02 -.681E+02 0.120E+02 -.545E+01 0.115E+02 -.133E-03 -.141E-02 -.231E-03
-.309E+02 -.144E+01 -.517E+02 0.390E+02 -.104E+02 0.655E+02 -.805E+01 0.118E+02 -.139E+02 0.313E-03 -.290E-02 0.414E-03
0.487E+02 -.497E+02 0.627E+02 -.629E+02 0.591E+02 -.785E+02 0.142E+02 -.932E+01 0.156E+02 -.322E-02 -.163E-02 0.385E-02
0.613E+02 0.331E+02 -.742E+02 -.746E+02 -.408E+02 0.905E+02 0.132E+02 0.764E+01 -.163E+02 0.105E-03 -.158E-02 0.121E-02
-.469E+02 0.636E+02 0.466E+02 0.592E+02 -.758E+02 -.581E+02 -.124E+02 0.122E+02 0.115E+02 0.813E-03 0.283E-02 -.824E-03
0.122E+02 -.777E+02 -.777E+02 -.146E+02 0.920E+02 0.975E+02 0.231E+01 -.144E+02 -.196E+02 0.166E-02 -.441E-02 -.333E-02
0.178E+02 0.362E+02 0.637E+02 -.239E+02 -.487E+02 -.779E+02 0.611E+01 0.124E+02 0.141E+02 0.259E-02 -.839E-03 0.105E-02
-.312E+02 -.492E+02 0.853E+02 0.399E+02 0.598E+02 -.100E+03 -.865E+01 -.107E+02 0.145E+02 0.191E-02 -.454E-02 -.222E-02
-.636E+01 0.538E+02 -.709E+02 0.677E+01 -.671E+02 0.876E+02 -.419E+00 0.133E+02 -.167E+02 0.292E-02 0.471E-02 0.371E-02
0.331E+02 -.139E+02 0.742E+02 -.442E+02 0.162E+02 -.887E+02 0.110E+02 -.222E+01 0.145E+02 0.247E-02 -.606E-03 0.146E-02
0.397E+02 -.160E+02 -.559E+02 -.511E+02 0.213E+02 0.713E+02 0.114E+02 -.538E+01 -.154E+02 0.160E-02 0.178E-02 0.174E-02
-.523E+02 -.149E+02 -.862E+02 0.667E+02 0.161E+02 0.104E+03 -.145E+02 -.943E+00 -.177E+02 0.972E-03 0.153E-02 0.123E-02
-.331E+02 0.182E+01 0.656E+02 0.470E+02 -.518E+01 -.816E+02 -.139E+02 0.324E+01 0.160E+02 -.699E-03 -.811E-05 0.175E-02
0.473E+01 -.556E+02 -.740E+02 -.633E+01 0.673E+02 0.891E+02 0.164E+01 -.119E+02 -.149E+02 -.873E-03 0.150E-02 0.179E-02
-.721E+01 -.415E+02 0.461E+02 0.119E+02 0.522E+02 -.580E+02 -.469E+01 -.107E+02 0.118E+02 0.237E-03 0.250E-02 0.156E-02
-.173E+02 0.953E+02 -.715E+02 0.208E+02 -.109E+03 0.871E+02 -.354E+01 0.141E+02 -.156E+02 -.785E-03 -.368E-02 -.295E-02
0.371E+02 0.566E+02 0.345E+02 -.470E+02 -.641E+02 -.471E+02 0.985E+01 0.752E+01 0.126E+02 0.729E-04 -.106E-03 -.237E-02
0.265E+02 -.243E+02 -.703E+02 -.340E+02 0.366E+02 0.852E+02 0.763E+01 -.123E+02 -.149E+02 -.170E-03 -.140E-02 -.224E-02
-.513E+02 -.162E+01 -.361E+02 0.640E+02 -.740E+01 0.530E+02 -.128E+02 0.914E+01 -.169E+02 0.621E-03 -.417E-02 -.130E-02
-.619E+01 -.525E+02 0.910E+02 0.146E+02 0.560E+02 -.104E+03 -.848E+01 -.352E+01 0.130E+02 0.988E-03 -.455E-02 -.236E-02
0.158E+02 -.182E+02 -.387E+02 -.199E+02 0.282E+02 0.500E+02 0.403E+01 -.101E+02 -.112E+02 0.183E-02 0.336E-02 0.144E-02
-.255E+02 0.248E+02 0.845E+02 0.320E+02 -.338E+02 -.101E+03 -.649E+01 0.906E+01 0.165E+02 0.508E-03 0.317E-02 0.225E-02
0.993E+01 -.494E+02 0.545E+02 -.135E+02 0.633E+02 -.720E+02 0.357E+01 -.139E+02 0.175E+02 0.958E-03 0.626E-02 0.194E-02
0.319E+02 0.489E+02 -.386E+02 -.379E+02 -.608E+02 0.532E+02 0.600E+01 0.118E+02 -.147E+02 0.548E-03 -.183E-02 -.181E-02
0.648E+02 -.359E+02 0.665E+02 -.777E+02 0.458E+02 -.801E+02 0.131E+02 -.993E+01 0.135E+02 -.807E-03 0.236E-02 0.256E-02
-.389E+02 -.517E+01 -.868E+02 0.522E+02 0.926E+01 0.104E+03 -.133E+02 -.408E+01 -.172E+02 0.130E-02 0.993E-03 -.973E-03
-.197E+02 0.311E+02 0.660E+02 0.343E+02 -.356E+02 -.850E+02 -.146E+02 0.462E+01 0.190E+02 0.597E-03 0.272E-02 0.205E-02
0.525E+02 -.125E+02 -.451E+02 -.618E+02 0.230E+02 0.556E+02 0.923E+01 -.106E+02 -.104E+02 0.436E-04 0.757E-03 -.793E-03
-.287E+02 0.508E+02 0.622E+02 0.340E+02 -.622E+02 -.780E+02 -.527E+01 0.114E+02 0.157E+02 -.747E-03 0.180E-02 -.321E-02
0.133E+02 -.405E+02 0.675E+02 -.150E+02 0.530E+02 -.836E+02 0.183E+01 -.126E+02 0.160E+02 -.731E-03 -.938E-03 -.172E-02
0.194E+02 0.470E+02 -.777E+02 -.266E+02 -.586E+02 0.943E+02 0.724E+01 0.114E+02 -.165E+02 -.702E-03 0.478E-02 0.147E-02
0.370E+02 -.275E+02 0.578E+02 -.494E+02 0.363E+02 -.714E+02 0.125E+02 -.885E+01 0.136E+02 -.136E-03 0.303E-03 -.142E-02
0.441E+02 0.486E+02 -.570E+02 -.562E+02 -.589E+02 0.701E+02 0.121E+02 0.103E+02 -.129E+02 -.949E-03 0.148E-02 -.134E-02
-.544E+02 -.108E+02 -.827E+02 0.670E+02 0.165E+02 0.990E+02 -.126E+02 -.560E+01 -.163E+02 -.695E-03 0.290E-02 0.951E-03
-.445E+02 0.401E+02 0.730E+02 0.589E+02 -.444E+02 -.917E+02 -.144E+02 0.422E+01 0.186E+02 0.919E-03 0.232E-02 -.187E-02
-.335E+02 -.153E+02 -.996E+02 0.391E+02 0.264E+02 0.118E+03 -.555E+01 -.112E+02 -.187E+02 0.855E-03 0.131E-02 -.361E-04
-.738E+01 0.510E+02 0.700E+02 0.907E+01 -.623E+02 -.860E+02 -.168E+01 0.114E+02 0.160E+02 0.134E-02 -.283E-02 -.282E-02
0.875E+01 -.305E+02 0.668E+02 -.102E+02 0.424E+02 -.817E+02 0.145E+01 -.119E+02 0.149E+02 0.714E-03 -.172E-02 -.269E-02
-.129E+02 0.339E+02 -.698E+02 0.151E+02 -.446E+02 0.843E+02 -.223E+01 0.108E+02 -.143E+02 0.200E-02 -.214E-02 -.244E-02
0.389E+02 -.296E+02 0.613E+02 -.536E+02 0.373E+02 -.781E+02 0.147E+02 -.764E+01 0.169E+02 0.141E-02 -.302E-02 -.284E-02
0.440E+02 0.297E+02 -.804E+02 -.578E+02 -.362E+02 0.966E+02 0.138E+02 0.649E+01 -.161E+02 0.115E-02 -.325E-02 -.247E-02
-.472E+02 -.333E+02 -.751E+02 0.621E+02 0.414E+02 0.920E+02 -.149E+02 -.809E+01 -.167E+02 0.194E-03 -.254E-02 -.246E-02
-.951E+01 0.413E+02 0.650E+02 0.221E+02 -.508E+02 -.797E+02 -.125E+02 0.962E+01 0.147E+02 -.101E-02 -.224E-02 -.145E-02
0.500E+00 -.414E+02 -.673E+02 0.151E+01 0.534E+02 0.838E+02 -.202E+01 -.120E+02 -.165E+02 -.151E-02 -.122E-02 0.439E-04
-.192E+02 0.427E+02 0.834E+02 0.212E+02 -.573E+02 -.102E+03 -.197E+01 0.147E+02 0.186E+02 -.679E-03 0.782E-03 0.393E-02
0.165E+02 -.454E+02 0.664E+02 -.200E+02 0.562E+02 -.818E+02 0.351E+01 -.107E+02 0.153E+02 -.172E-02 -.230E-02 0.164E-03
-.348E+02 0.213E+01 -.479E+02 0.422E+02 -.150E+02 0.637E+02 -.740E+01 0.129E+02 -.157E+02 -.487E-03 -.138E-02 0.270E-02
0.351E+02 -.431E+02 0.546E+02 -.476E+02 0.487E+02 -.691E+02 0.126E+02 -.557E+01 0.145E+02 0.200E-03 -.294E-03 0.326E-02
0.373E+02 -.557E+01 -.632E+02 -.485E+02 0.374E+01 0.776E+02 0.110E+02 0.176E+01 -.144E+02 -.579E-03 -.655E-03 0.499E-02
-.423E+02 -.355E+02 -.623E+02 0.555E+02 0.483E+02 0.749E+02 -.132E+02 -.129E+02 -.125E+02 0.999E-04 0.162E-02 0.695E-03
-.970E+01 0.500E+02 0.511E+02 0.213E+02 -.618E+02 -.632E+02 -.116E+02 0.119E+02 0.121E+02 -.213E-03 0.246E-02 0.129E-03
-.136E+02 -.640E+02 -.741E+02 0.134E+02 0.771E+02 0.918E+02 0.180E+00 -.131E+02 -.177E+02 -.324E-05 -.363E-02 -.189E-03
-.582E+02 0.343E+02 0.408E+02 0.666E+02 -.445E+02 -.541E+02 -.845E+01 0.102E+02 0.132E+02 -.130E-02 -.989E-03 0.374E-02
-.204E+02 -.564E+02 0.880E+02 0.234E+02 0.696E+02 -.105E+03 -.299E+01 -.132E+02 0.165E+02 -.377E-03 -.436E-02 0.971E-03
0.194E+01 0.545E+02 -.746E+02 -.788E+01 -.665E+02 0.914E+02 0.595E+01 0.121E+02 -.166E+02 -.749E-03 0.176E-02 0.477E-02
0.335E+02 -.356E+02 0.599E+02 -.454E+02 0.439E+02 -.717E+02 0.118E+02 -.828E+01 0.117E+02 -.368E-02 -.799E-03 0.601E-02
0.305E+02 0.317E+02 -.540E+02 -.424E+02 -.386E+02 0.685E+02 0.120E+02 0.681E+01 -.144E+02 0.971E-03 -.265E-03 0.462E-02
-.908E+02 -.380E+02 -.692E+02 0.106E+03 0.451E+02 0.837E+02 -.149E+02 -.704E+01 -.145E+02 0.209E-02 0.160E-02 -.102E-02
-.510E+02 -.860E+01 0.637E+02 0.633E+02 0.882E+01 -.789E+02 -.122E+02 -.306E+00 0.151E+02 0.382E-02 0.143E-02 -.627E-04
-.517E+01 -.530E+02 -.745E+02 0.462E+01 0.644E+02 0.887E+02 0.541E+00 -.115E+02 -.141E+02 0.211E-02 0.173E-02 -.229E-03
-.303E+02 -.273E+02 0.415E+02 0.361E+02 0.373E+02 -.527E+02 -.582E+01 -.100E+02 0.110E+02 0.209E-02 0.244E-02 -.150E-02
-.180E+02 0.956E+02 -.738E+02 0.201E+02 -.110E+03 0.909E+02 -.204E+01 0.149E+02 -.170E+02 -.505E-03 -.252E-02 -.467E-02
0.335E+02 0.218E+02 0.486E+02 -.448E+02 -.214E+02 -.615E+02 0.114E+02 -.307E+00 0.128E+02 0.951E-03 0.551E-04 -.471E-02
0.194E+02 -.169E+02 -.777E+02 -.283E+02 0.285E+02 0.936E+02 0.887E+01 -.117E+02 -.159E+02 -.283E-03 -.634E-03 -.478E-02
-.581E+02 -.121E+02 -.528E+02 0.708E+02 0.675E+01 0.705E+02 -.128E+02 0.549E+01 -.176E+02 -.153E-02 -.399E-02 0.141E-03
-.281E+02 -.438E+02 0.102E+03 0.385E+02 0.461E+02 -.117E+03 -.104E+02 -.236E+01 0.153E+02 -.147E-02 -.371E-02 -.166E-03
-.170E+02 -.345E+02 -.553E+02 0.197E+02 0.453E+02 0.699E+02 -.277E+01 -.108E+02 -.147E+02 -.132E-03 0.955E-03 0.420E-02
-.245E+02 0.466E+02 0.745E+02 0.268E+02 -.583E+02 -.895E+02 -.248E+01 0.118E+02 0.148E+02 -.940E-03 0.142E-02 0.494E-02
0.121E+02 -.388E+02 0.663E+02 -.168E+02 0.495E+02 -.814E+02 0.467E+01 -.106E+02 0.151E+02 -.858E-03 0.577E-02 0.348E-02
-.927E+01 0.426E+02 -.569E+02 0.683E+01 -.547E+02 0.722E+02 0.253E+01 0.121E+02 -.154E+02 0.877E-04 -.723E-03 0.956E-03
0.370E+02 -.230E+02 0.697E+02 -.495E+02 0.291E+02 -.832E+02 0.124E+02 -.615E+01 0.134E+02 -.183E-02 0.354E-02 0.445E-02
0.363E+02 0.276E+02 -.504E+02 -.493E+02 -.347E+02 0.647E+02 0.128E+02 0.722E+01 -.143E+02 0.105E-03 0.208E-02 0.367E-02
-.646E+02 -.200E+01 -.795E+02 0.789E+02 0.644E+01 0.961E+02 -.142E+02 -.449E+01 -.165E+02 0.821E-03 0.160E-03 -.124E-02
-.586E+02 0.291E+02 0.767E+02 0.738E+02 -.345E+02 -.947E+02 -.151E+02 0.535E+01 0.180E+02 0.174E-02 0.136E-02 0.451E-03
0.299E+02 -.214E+02 -.615E+02 -.396E+02 0.333E+02 0.743E+02 0.961E+01 -.119E+02 -.127E+02 0.102E-02 0.461E-05 -.413E-02
-.224E+02 0.459E+02 0.578E+02 0.259E+02 -.574E+02 -.728E+02 -.355E+01 0.115E+02 0.149E+02 0.781E-03 0.349E-02 -.577E-02
-.608E+00 -.425E+02 0.721E+02 -.125E+01 0.558E+02 -.897E+02 0.190E+01 -.133E+02 0.176E+02 0.165E-02 -.212E-02 -.393E-02
0.355E+02 0.251E+02 -.101E+03 -.437E+02 -.353E+02 0.118E+03 0.815E+01 0.102E+02 -.170E+02 0.100E-02 0.517E-02 -.679E-03
0.282E+02 -.407E+02 0.488E+02 -.395E+02 0.524E+02 -.610E+02 0.114E+02 -.116E+02 0.122E+02 0.180E-02 0.848E-03 -.346E-02
0.305E+02 0.427E+02 -.698E+02 -.427E+02 -.537E+02 0.824E+02 0.122E+02 0.111E+02 -.125E+02 0.189E-02 0.136E-02 -.268E-02
-.525E+02 -.243E+02 -.705E+02 0.653E+02 0.318E+02 0.856E+02 -.127E+02 -.752E+01 -.152E+02 -.164E-02 0.314E-02 0.128E-02
-.466E+02 0.347E+02 0.551E+02 0.592E+02 -.407E+02 -.694E+02 -.126E+02 0.596E+01 0.143E+02 -.881E-03 0.115E-02 -.390E-04
-.525E+02 -.331E+02 -.407E+02 0.599E+02 0.443E+02 0.548E+02 -.734E+01 -.112E+02 -.142E+02 -.269E-03 0.402E-02 0.987E-03
-.252E+02 0.404E+02 0.668E+02 0.279E+02 -.512E+02 -.818E+02 -.273E+01 0.108E+02 0.150E+02 -.308E-04 -.135E-02 -.410E-03
0.200E+02 -.154E+02 0.716E+02 -.302E+02 0.237E+02 -.882E+02 0.102E+02 -.842E+01 0.166E+02 0.164E-03 -.187E-02 -.452E-03
0.347E+02 0.672E+01 -.691E+02 -.476E+02 -.119E+02 0.846E+02 0.128E+02 0.522E+01 -.155E+02 0.117E-02 -.106E-02 -.310E-03
0.329E+02 -.304E+02 0.469E+02 -.435E+02 0.384E+02 -.593E+02 0.105E+02 -.796E+01 0.124E+02 -.177E-02 -.250E-02 0.113E-02
0.216E+02 0.407E+02 -.517E+02 -.324E+02 -.512E+02 0.629E+02 0.108E+02 0.104E+02 -.113E+02 0.906E-03 -.215E-02 -.397E-03
-.619E+02 -.197E+02 -.731E+02 0.755E+02 0.243E+02 0.901E+02 -.137E+02 -.468E+01 -.168E+02 0.237E-02 -.157E-02 -.209E-02
-.480E+02 0.264E+02 0.747E+02 0.613E+02 -.330E+02 -.902E+02 -.133E+02 0.655E+01 0.154E+02 0.170E-02 -.208E-02 -.278E-02
-.130E+02 -.482E+02 -.820E+02 0.139E+02 0.614E+02 0.993E+02 -.965E+00 -.132E+02 -.172E+02 0.203E-02 -.918E-03 -.161E-02
-.287E+02 0.609E+02 0.704E+02 0.365E+02 -.754E+02 -.894E+02 -.783E+01 0.147E+02 0.188E+02 0.167E-02 -.141E-03 0.443E-03
-.845E+00 -.589E+02 0.688E+02 -.855E+00 0.714E+02 -.865E+02 0.173E+01 -.126E+02 0.176E+02 0.239E-02 -.127E-02 -.136E-02
-.115E+02 0.703E+01 -.562E+02 0.137E+02 -.191E+02 0.720E+02 -.214E+01 0.121E+02 -.158E+02 0.477E-03 -.246E-02 -.181E-03
0.414E+02 -.916E+02 0.585E+02 -.524E+02 0.108E+03 -.715E+02 0.112E+02 -.166E+02 0.130E+02 0.149E-02 -.166E-02 -.173E-03
0.373E+02 0.128E+02 -.588E+02 -.489E+02 -.179E+02 0.715E+02 0.116E+02 0.506E+01 -.128E+02 0.186E-02 -.699E-03 0.218E-02
-.859E+02 0.578E+02 0.507E+02 0.997E+02 -.689E+02 -.630E+02 -.137E+02 0.110E+02 0.122E+02 -.298E-03 0.322E-02 0.237E-02
-.788E+00 -.975E+01 0.155E+02 -.968E+00 0.128E+02 -.145E+02 0.181E+01 -.321E+01 -.979E+00 -.162E-02 -.309E-03 0.619E-03
-.175E+01 -.113E+02 0.115E+02 0.517E+01 0.131E+02 -.106E+02 -.366E+01 -.180E+01 -.112E+01 0.136E-03 -.198E-02 -.111E-02
0.920E+01 0.861E+01 -.158E+02 -.110E+02 -.120E+02 0.147E+02 0.181E+01 0.353E+01 0.116E+01 -.160E-02 0.923E-03 0.986E-03
-.129E+01 0.109E+02 -.161E+02 0.327E+00 -.149E+02 0.154E+02 0.101E+01 0.432E+01 0.749E+00 -.187E-02 -.122E-02 0.217E-03
0.276E+01 0.126E+02 -.214E+02 -.300E+01 -.166E+02 0.212E+02 0.411E+00 0.414E+01 0.132E+00 0.579E-04 0.285E-03 -.906E-03
-.444E+00 -.440E+01 0.176E+02 0.395E+01 0.613E+01 -.166E+02 -.376E+01 -.182E+01 -.101E+01 -.827E-04 -.149E-02 0.407E-03
0.248E+01 -.750E+01 -.136E+02 -.154E+01 0.112E+02 0.132E+02 -.103E+01 -.388E+01 0.512E+00 0.112E-02 0.216E-02 0.101E-02
-.600E+01 -.595E+01 0.156E+02 0.932E+01 0.807E+01 -.144E+02 -.346E+01 -.238E+01 -.131E+01 -.102E-03 -.171E-02 -.139E-02
-.736E+01 0.112E+02 -.198E+02 0.621E+01 -.145E+02 0.194E+02 0.786E+00 0.356E+01 0.472E-01 -.418E-03 -.190E-03 0.695E-03
0.501E+01 0.370E+02 -.434E+01 -.537E+01 -.419E+02 0.605E+01 0.289E+00 0.498E+01 -.182E+01 -.200E-03 -.291E-03 0.650E-04
0.444E+02 -.619E+01 -.623E+01 -.492E+02 0.644E+01 0.767E+01 0.497E+01 -.235E+00 -.162E+01 0.289E-03 -.574E-03 -.603E-03
0.667E+01 -.429E+02 0.457E+01 -.694E+01 0.480E+02 -.595E+01 0.310E+00 -.507E+01 0.150E+01 -.423E-03 0.728E-04 0.249E-03
0.110E+02 -.375E+02 0.893E+01 -.118E+02 0.420E+02 -.108E+02 0.917E+00 -.467E+01 0.199E+01 -.562E-03 -.284E-03 0.656E-04
0.195E+02 -.343E+02 0.135E+02 -.208E+02 0.386E+02 -.158E+02 0.138E+01 -.446E+01 0.242E+01 0.903E-04 -.202E-03 -.252E-03
0.427E+02 -.694E+01 -.566E+01 -.473E+02 0.725E+01 0.734E+01 0.484E+01 -.300E+00 -.188E+01 0.263E-04 -.501E-03 -.617E-05
-.102E+02 0.392E+02 0.115E+02 0.110E+02 -.440E+02 -.134E+02 -.865E+00 0.482E+01 0.203E+01 0.308E-03 0.104E-02 0.628E-03
0.440E+02 -.186E+01 -.268E+01 -.490E+02 0.171E+01 0.392E+01 0.507E+01 0.124E+00 -.140E+01 -.291E-03 -.494E-03 -.929E-04
0.137E+02 -.338E+02 0.105E+02 -.146E+02 0.383E+02 -.126E+02 0.938E+00 -.468E+01 0.229E+01 -.156E-03 -.236E-03 0.137E-03
-.167E+02 -.337E+00 0.363E+02 0.198E+02 -.349E-01 -.406E+02 -.316E+01 0.437E+00 0.431E+01 -.555E-03 -.291E-03 0.308E-03
0.272E+01 0.133E+02 0.344E+02 -.302E+01 -.164E+02 -.388E+02 0.372E+00 0.311E+01 0.438E+01 -.139E-03 -.221E-03 0.219E-03
-.132E+02 0.131E+01 -.370E+02 0.163E+02 -.118E+01 0.415E+02 -.314E+01 -.172E+00 -.438E+01 -.332E-03 0.146E-03 -.575E-04
-.177E+02 -.851E+01 -.349E+02 0.209E+02 0.969E+01 0.390E+02 -.321E+01 -.127E+01 -.412E+01 -.492E-03 -.326E-03 0.725E-04
-.175E+02 -.128E+02 -.332E+02 0.208E+02 0.147E+02 0.371E+02 -.335E+01 -.195E+01 -.378E+01 0.114E-03 -.101E-03 -.392E-03
0.473E+01 0.156E+02 0.362E+02 -.530E+01 -.187E+02 -.406E+02 0.612E+00 0.311E+01 0.432E+01 0.425E-05 -.748E-04 0.415E-03
0.172E+02 0.571E+01 -.336E+02 -.204E+02 -.687E+01 0.378E+02 0.331E+01 0.123E+01 -.414E+01 0.351E-03 0.461E-03 0.119E-03
-.188E+01 0.139E+02 0.391E+02 0.212E+01 -.168E+02 -.436E+02 -.215E+00 0.292E+01 0.450E+01 0.132E-03 -.252E-03 -.350E-03
-.188E+02 -.850E+01 -.363E+02 0.225E+02 0.101E+02 0.410E+02 -.343E+01 -.153E+01 -.427E+01 -.394E-04 -.143E-03 0.147E-03
-----------------------------------------------------------------------------------------------
0.145E+01 0.899E+01 -.486E+01 -.632E-12 0.382E-12 -.277E-12 -.138E+01 -.902E+01 0.485E+01 0.289E-02 -.155E-02 -.458E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44395 1.30128 0.13915 -0.115828 0.042856 -0.006731
4.06490 1.01969 5.51165 0.019309 0.095194 0.060321
1.11136 3.89242 1.85472 0.015296 0.096436 -0.025217
3.59969 3.46665 3.63974 -0.103172 0.053940 -0.059648
1.67894 1.33512 7.46730 -0.031113 -0.080819 -0.026597
3.90860 0.78896 13.06655 0.109322 -0.014714 -0.043306
0.98557 3.90181 9.20611 -0.106032 0.030774 0.093957
3.41310 3.43598 11.06676 0.076220 0.046436 -0.010825
1.60115 6.36006 -0.05346 -0.019336 0.056541 0.132417
4.08871 6.00125 5.34275 0.001438 -0.066673 -0.088975
0.98260 8.76288 1.83559 -0.057055 0.006916 0.007886
3.47687 8.38207 3.50410 -0.010425 0.001663 0.042305
1.42322 6.37506 7.30873 -0.067386 0.182104 -0.092164
4.02271 5.92432 12.77274 -0.140172 -0.017581 0.044065
0.89937 8.76136 9.16182 -0.022940 -0.063509 0.140493
3.41491 8.31436 10.92937 0.064924 -0.022077 -0.086101
1.39390 11.26179 0.02859 -0.144453 -0.097776 0.087312
4.06314 10.83209 5.38080 0.054245 0.089907 -0.023968
0.81583 13.64725 1.97786 0.146119 -0.022872 0.049342
3.43206 13.27061 3.62938 0.022403 -0.154363 0.081143
1.44198 11.26176 7.38688 -0.212534 0.046891 0.094465
3.99536 10.76511 12.75521 0.018944 -0.004393 0.067249
1.12116 13.69590 9.33898 0.085858 -0.021994 0.059039
3.62236 13.15754 11.03960 0.008636 -0.056038 0.188082
6.43179 1.37020 0.14656 0.111743 0.143945 0.013216
8.88375 1.05234 5.54670 -0.033700 -0.009246 -0.104084
6.03542 3.98446 1.77410 -0.022945 0.071879 -0.005049
8.43111 3.51182 3.69338 0.098474 0.015821 -0.068417
6.47921 1.47169 7.38138 0.063976 0.044117 -0.033649
8.78780 0.82109 13.00024 0.018786 -0.023959 -0.025599
5.88002 3.98470 9.18116 0.016020 0.065285 -0.096533
8.27313 3.51556 11.08095 0.101211 0.120766 -0.128098
6.42222 6.43748 14.54643 0.032406 0.114045 0.095548
8.94399 5.92886 5.52744 0.038570 -0.130205 -0.087371
5.82468 8.82702 1.65265 0.031883 0.048792 -0.050403
8.37638 8.35774 3.68336 0.148852 0.052532 0.054899
6.42608 6.37799 7.22565 0.004259 0.175852 -0.089758
8.96330 5.92549 12.88113 0.056168 -0.049697 0.018174
5.90597 8.77522 9.12660 -0.135615 -0.017008 0.034284
8.31622 8.32832 11.02525 0.017626 0.003230 -0.106649
6.38605 11.30298 -0.05593 0.107256 -0.000511 0.015002
8.84043 10.82188 5.52308 0.134256 -0.009485 -0.000504
5.81351 13.70188 1.87728 0.079263 0.068762 0.005695
8.22090 13.29731 3.74963 -0.098157 -0.074436 -0.073928
6.43944 11.23769 7.32686 0.056359 -0.027281 0.017950
8.78277 10.77842 12.82907 0.097949 -0.110114 0.084329
5.96033 13.71348 9.17404 0.130143 0.087031 0.040262
8.45110 13.19769 11.02102 -0.059476 -0.134908 0.027270
11.26043 1.36296 0.09776 0.055612 0.027938 0.008154
13.74671 0.88699 5.54914 -0.141402 0.121660 -0.078143
10.95258 3.86290 1.87045 -0.074004 0.040982 -0.100071
13.38341 3.41331 3.74215 -0.029861 -0.033225 -0.141215
11.36466 1.54206 7.38463 0.008238 -0.016020 0.033123
13.68431 0.87008 13.01325 0.025836 0.056676 -0.150280
10.77579 4.02091 9.24893 0.000796 0.040203 -0.055859
13.20171 3.59747 11.08962 0.137965 0.042571 -0.003049
11.38815 6.36659 0.04192 0.087831 -0.100993 0.028543
13.72631 5.86390 5.57287 -0.061409 -0.157315 -0.046085
10.82907 8.82983 1.86304 -0.162706 0.060664 -0.066421
13.25110 8.31598 3.71026 0.223936 -0.039512 -0.044922
11.28805 6.42675 7.36185 0.129857 0.090811 -0.035667
13.83528 5.97067 12.91762 0.041332 -0.140090 0.099694
10.76403 8.84359 9.18755 -0.082971 -0.001053 -0.006474
13.19819 8.37074 11.04014 -0.017149 0.065772 0.040574
11.16283 11.29770 -0.00681 -0.094200 -0.079634 0.117841
13.70089 10.76825 5.56476 0.144827 0.005371 -0.103979
10.56644 13.67706 1.86704 -0.016235 0.032570 -0.090393
13.01478 13.21467 3.74811 -0.060752 -0.064429 0.045777
11.27699 11.26983 7.36537 0.037415 -0.072595 -0.028068
13.76919 10.84385 12.77483 0.038476 -0.069426 0.143422
10.87475 13.73211 9.15973 0.059674 0.162532 0.081861
13.37383 13.25970 11.01117 0.036236 -0.227924 0.159017
1.08743 0.42754 1.45476 -0.033470 0.051130 -0.062333
3.83658 1.97350 4.22292 0.016758 -0.009409 -0.049923
1.32224 2.84404 0.62658 0.057088 -0.059202 -0.111590
3.81975 4.45623 4.90734 0.014940 0.087159 0.052029
4.52742 3.75138 2.33151 -0.089002 -0.014356 -0.002121
2.07052 3.58982 3.12336 0.115505 -0.090319 0.048158
3.19799 1.40352 6.84204 -0.026848 0.083388 -0.123230
1.71003 0.38065 8.80768 0.040130 0.074243 -0.057728
1.23499 2.79444 8.03841 0.019793 -0.053814 -0.139573
3.79050 4.37796 12.33822 0.012693 0.024161 0.064871
4.42426 3.58574 9.78361 -0.061848 0.075969 -0.013781
1.93476 3.81701 10.51333 -0.028341 0.054839 -0.095912
2.93920 0.86837 -0.34147 -0.005006 0.042401 0.005933
0.48160 1.09837 13.55264 0.134582 0.009223 -0.013713
1.43611 5.34262 1.20013 -0.059991 -0.085391 0.088493
3.91350 6.88016 3.96303 -0.047169 0.051917 0.006201
1.21564 7.82233 0.53609 0.038739 -0.034453 0.010308
3.72148 9.33522 4.81429 0.015844 -0.014855 0.055420
4.25302 8.85782 2.14630 0.021201 -0.007435 0.043356
1.90909 8.36543 3.10950 -0.049899 0.050435 0.080389
0.55363 5.88995 6.02914 -0.013894 0.026270 -0.115785
1.29466 5.34009 8.54661 -0.070259 -0.076203 0.015179
3.76719 6.81619 11.44087 -0.032182 -0.045240 0.054660
0.82003 7.78668 7.87632 -0.013140 -0.086242 0.015591
3.55405 9.28194 12.23555 0.008641 0.001682 0.171792
4.36732 8.72762 9.66700 0.025585 -0.046398 0.018135
1.90060 8.28692 10.35425 -0.086995 0.013393 -0.017568
3.11239 6.32912 14.06861 0.135822 0.006846 -0.028817
0.65392 6.03707 13.40537 -0.176957 -0.026581 -0.158774
1.31820 10.26143 1.30867 -0.010250 -0.137701 0.117763
3.91447 11.77557 4.04866 0.000667 0.058661 0.061614
0.85951 12.68093 0.67177 -0.031133 -0.024625 -0.010234
3.71893 14.25851 4.91202 -0.027289 -0.060652 0.043888
4.24407 13.63327 2.28070 -0.055247 0.095775 -0.095510
1.85708 13.29495 3.20004 -0.151886 -0.039273 -0.060408
0.50619 10.88010 6.10247 0.022990 0.039971 0.014162
1.40160 10.19370 8.60916 -0.007646 0.072433 -0.041629
4.03350 11.62403 11.35379 0.028138 0.017195 0.018340
0.97894 12.67141 8.09403 -0.021712 -0.092407 0.017995
3.95589 14.00100 12.41194 0.028216 -0.100084 -0.099436
4.43889 13.66044 9.73875 0.056995 0.086757 -0.140558
2.04676 13.23345 10.61074 -0.081731 -0.056477 -0.027225
0.52760 10.73710 13.46469 -0.073907 -0.031417 -0.020601
6.07299 0.52200 1.47071 -0.025610 -0.065901 0.101237
8.51153 1.99496 4.27109 0.034062 -0.075250 -0.055918
6.44179 2.93133 0.60696 0.001666 -0.120998 -0.153751
8.69685 4.41575 5.01101 -0.003985 0.029419 0.051103
9.43402 3.74006 2.43400 -0.080318 0.044447 0.040349
6.96535 3.87309 3.09869 -0.006953 -0.086850 0.035609
8.01050 1.29181 6.89240 -0.026154 0.178570 0.034585
5.59485 1.15368 6.04802 0.011462 -0.127194 -0.048590
6.18837 0.49501 8.63699 0.034818 -0.177026 0.150037
6.28867 2.95887 7.98850 -0.018801 -0.009415 -0.099494
8.70799 4.40522 12.37363 -0.011876 0.023795 0.041969
9.32551 3.59612 9.82751 -0.108104 0.008761 0.026773
6.86078 4.06000 10.46381 0.099293 0.024588 -0.031929
7.89429 0.88484 -0.35873 -0.061168 0.118529 -0.002244
5.39281 1.17369 13.63043 -0.091867 -0.013613 -0.177185
6.13827 5.45423 1.08529 -0.040777 -0.081330 0.137000
8.82636 6.88591 4.23488 0.033766 0.089000 -0.009324
6.03506 7.94769 0.28482 -0.036260 -0.061028 0.011474
8.46899 9.33979 4.98814 0.059011 -0.066346 -0.025790
9.30409 8.84116 2.43368 0.100866 -0.006271 -0.062881
7.99710 6.25249 6.81790 0.021993 0.012450 0.135997
5.65765 6.09004 5.81917 0.017682 0.038771 -0.008625
5.91645 5.43371 8.44055 -0.116728 -0.112724 0.075169
8.76238 6.86485 11.56759 -0.036375 -0.015462 -0.066475
6.11293 7.87589 7.78512 0.060237 0.002542 -0.044585
8.36947 9.28893 12.33889 -0.037635 -0.119491 0.035140
9.24955 8.79423 9.77599 0.080767 -0.051117 -0.032826
6.81673 8.30234 10.38618 0.044629 -0.031053 0.121246
7.98314 6.32599 14.11688 -0.000887 0.089531 0.057073
5.56914 6.07547 13.22454 0.039110 -0.119532 -0.064975
6.25056 10.34919 1.25150 0.067242 -0.148998 0.131924
8.57569 11.80174 4.25866 0.012127 0.004464 -0.004327
6.04741 12.79356 0.53514 0.008615 -0.034559 -0.018583
8.59758 14.27459 4.98908 -0.030050 0.028470 0.196511
9.04962 13.67162 2.41508 -0.005160 0.066316 0.032247
6.66809 13.33797 3.22536 -0.016244 -0.031845 0.036098
7.98215 11.22485 6.83996 -0.041123 -0.022327 0.149328
5.58869 10.80042 5.99929 0.022080 0.057399 0.059243
6.22120 10.28873 8.62804 -0.002956 0.032923 0.053321
8.67061 11.65236 11.46288 0.015361 0.131848 -0.152091
6.09929 12.73541 7.88010 0.003316 0.005517 -0.011440
8.79362 14.03107 12.37521 -0.027339 0.012420 0.004907
9.37272 13.60438 9.75328 0.064575 0.067718 -0.019744
6.93330 13.41348 10.45272 -0.118900 -0.067519 -0.033042
7.88219 11.34495 14.05441 -0.038298 -0.036810 0.078304
5.48789 10.74427 13.42906 -0.014784 0.043160 0.031236
10.91141 0.46707 1.40336 -0.020070 -0.060238 -0.019584
13.76619 1.93417 4.28887 -0.037149 -0.060843 -0.049084
11.17900 2.90594 0.57582 -0.009380 0.010899 -0.054761
13.40834 4.35927 5.05663 0.017143 0.203148 0.126790
14.34522 3.85658 2.49751 -0.032332 -0.002913 -0.071813
11.87998 3.46798 3.13194 0.093541 -0.143042 0.053122
12.88615 1.40009 6.83789 -0.046451 0.109586 0.033541
10.40447 1.29459 6.08177 0.068725 -0.084621 -0.042469
11.10661 0.52162 8.63230 -0.006325 -0.046071 0.048514
11.20290 3.01256 8.05166 -0.022502 -0.010162 -0.154782
13.57248 4.44470 12.42556 0.072067 0.120048 0.047050
14.20902 3.76241 9.81166 0.085281 0.043665 -0.122876
11.75314 4.09185 10.53588 -0.015312 -0.022287 -0.006312
12.77153 0.98388 -0.37057 -0.152115 0.100040 0.129703
10.30551 1.15890 13.51527 -0.028602 -0.022926 -0.144241
11.23609 5.36206 1.31412 -0.023030 0.038178 0.004009
13.53879 6.82495 4.27693 -0.131029 0.043963 -0.118280
10.99751 7.83547 0.59201 -0.026345 0.084017 0.033585
13.42143 9.27583 5.00932 0.085765 -0.024009 -0.007777
14.19835 8.69188 2.43100 -0.071779 -0.029004 0.024134
11.74611 8.40459 3.12882 -0.126038 0.047208 0.034883
12.84212 6.25563 6.89771 0.092214 -0.042754 -0.001910
10.47134 6.05275 6.02349 0.093302 -0.017641 -0.022584
10.80444 5.50691 8.60095 -0.025906 -0.034718 0.082351
13.59766 6.90661 11.61000 -0.025700 -0.008158 -0.085918
10.98032 7.94804 7.84334 0.046425 0.036703 0.049209
13.27937 9.36267 12.32492 -0.053158 0.029997 0.156825
14.14676 8.85213 9.81882 0.085313 0.094362 0.036533
11.69972 8.34471 10.41963 -0.012235 0.064923 0.049098
12.91985 6.35582 14.21094 0.054416 0.004354 -0.076026
10.46861 6.00364 13.48099 -0.042641 -0.034938 -0.073050
11.17666 10.30929 1.29370 0.030996 0.008302 -0.048762
13.42141 11.74544 4.29885 -0.044476 0.016993 0.039096
10.60066 12.73669 0.54907 -0.101205 -0.095162 -0.050732
13.04470 14.24175 4.99504 -0.111383 0.022976 -0.012161
14.04688 13.61687 2.57013 -0.139089 0.046345 0.043278
11.53468 13.18868 3.07695 0.011102 -0.061267 -0.037724
12.81027 11.12714 6.86508 -0.042238 -0.024988 0.137224
10.37621 10.88624 6.06205 0.040335 0.002225 -0.028402
11.04725 10.36887 8.70002 -0.030221 -0.056801 0.057211
13.77549 11.71711 11.37576 -0.021831 0.268406 -0.127569
11.03279 12.79928 7.84797 0.028498 -0.062345 -0.097972
13.55944 14.07418 12.41083 0.016175 -0.037645 0.067667
14.33259 13.89614 9.88116 0.124078 0.219402 -0.027869
11.86596 13.36823 10.41220 -0.058347 -0.041631 -0.081190
10.28262 10.75751 13.45483 0.050108 -0.068820 -0.053325
0.70558 0.50493 6.13413 0.050533 -0.124113 0.002176
3.16081 1.74355 11.69823 -0.245761 -0.019513 -0.175986
3.12323 6.71959 6.73377 0.036936 0.144201 0.053031
3.07806 11.62130 6.70868 0.047767 0.345381 0.014096
2.99273 11.65941 14.01651 0.168108 0.164145 -0.077016
7.97129 1.82440 11.68808 -0.256163 -0.091849 -0.028573
6.73040 8.01358 3.01133 -0.083542 -0.203681 0.108938
12.97728 1.86941 11.62803 -0.142455 -0.264674 -0.073151
12.79344 11.71554 14.05753 -0.363397 0.185567 -0.398105
0.64267 14.19648 6.52066 -0.071791 0.061226 -0.107951
2.10868 1.80015 12.05696 0.171330 0.013227 -0.175310
3.05267 7.77631 6.41062 0.047432 -0.008345 0.120734
2.86031 12.62008 6.26340 0.141294 -0.227472 0.171997
2.67587 12.58190 13.49043 0.044695 -0.104599 0.122769
6.93991 1.89744 12.10262 0.191760 0.001440 -0.200358
6.92646 7.01629 2.57120 -0.091208 0.017316 0.131554
11.90978 1.84286 11.93430 0.079630 -0.023939 -0.156872
12.57526 12.68210 13.55986 0.054006 -0.116748 0.205948
1.36066 0.42924 5.25343 -0.092767 0.065366 -0.052116
3.09824 1.09480 10.81046 0.070025 0.060538 -0.028285
3.77246 6.74524 7.62043 -0.020313 -0.040165 0.073232
3.74048 11.86503 7.55180 0.008703 -0.089609 0.060090
3.68090 12.03826 0.05848 -0.035734 -0.043032 0.079900
7.85742 1.17745 10.80492 0.035676 0.044916 -0.070381
6.05411 7.78904 3.84578 0.062058 0.083000 0.062497
13.02524 1.26038 10.71105 0.029546 -0.010360 0.023973
13.44962 11.98943 0.14664 0.277258 0.102136 0.426114
-----------------------------------------------------------------------------------
total drift: 0.065182 -0.029123 -0.007361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.7478616821 eV
energy without entropy= -1772.9641995777 energy(sigma->0) = -1772.81997431
d Force = 0.1168422E+00[ 0.452E-01, 0.188E+00] d Energy = 0.1170309E+00-0.189E-03
d Force =-0.8845724E+01[-0.877E+01,-0.893E+01] d Ewald =-0.8845873E+01 0.149E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.117031 1 .order -0.116842 -0.188456 -0.045228
(g-gl).g = 0.371E+00 g.g = 0.370E+00 gl.gl = 0.423E+00
g(Force) = 0.370E+00 g(Stress)= 0.000E+00 ortho =-0.787E-03
gamma = 0.87693
trial = 0.51096
opt step = 0.67231 (harmonic = 0.67231) maximal distance =0.01953949
next E = -1772.754814 (d E = -0.12398)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3287775E-03 (-0.4197981E+00)
number of electron 1151.9999943 magnetization
augmentation part 79.3148472 magnetization
free energy = -0.177274818878E+04 energy without entropy= -0.177296730311E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.8030726E-02 (-0.9327380E-02)
number of electron 1151.9999943 magnetization
augmentation part 79.3141143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
0.8815
free energy = -0.177275621950E+04 energy without entropy= -0.177297680863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7746709E-03 (-0.2335356E-03)
number of electron 1151.9999943 magnetization
augmentation part 79.3140808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
1.0223 1.5678
free energy = -0.177275544483E+04 energy without entropy= -0.177297748799E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3036572E-03 (-0.2201206E-03)
number of electron 1151.9999943 magnetization
augmentation part 79.3144600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.0506 0.9812 0.5163
free energy = -0.177275514117E+04 energy without entropy= -0.177297853277E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.9371128E-04 (-0.1331930E-03)
number of electron 1151.9999943 magnetization
augmentation part 79.3147474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.1324 0.8545 0.8545 0.4495
free energy = -0.177275504746E+04 energy without entropy= -0.177297958782E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1198982E-04 (-0.2027715E-04)
number of electron 1151.9999943 magnetization
augmentation part 79.3144478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
2.2029 0.9271 0.9271 0.4903 0.6065
free energy = -0.177275503547E+04 energy without entropy= -0.177297995318E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1458013E-04 (-0.5272487E-05)
number of electron 1151.9999943 magnetization
augmentation part 79.3144163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0931
2.3680 1.1838 1.1838 0.6745 0.6745 0.4742
free energy = -0.177275502089E+04 energy without entropy= -0.177298035817E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1617667E-04 (-0.1400868E-05)
number of electron 1151.9999943 magnetization
augmentation part 79.3144144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.4867 1.3219 1.3219 0.8136 0.8136 0.4909 0.4909
free energy = -0.177275500472E+04 energy without entropy= -0.177298101544E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.1303467E-04 (-0.2846981E-05)
number of electron 1151.9999943 magnetization
augmentation part 79.3144085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
2.6339 1.7082 1.0948 0.9608 0.9608 0.5515 0.5284 0.4420
free energy = -0.177275499168E+04 energy without entropy= -0.177298174818E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1133769E-04 (-0.1755793E-05)
number of electron 1151.9999943 magnetization
augmentation part 79.3143750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
2.7090 1.8096 1.0297 1.0297 1.0329 0.5737 0.5737 0.4730 0.3995
free energy = -0.177275498034E+04 energy without entropy= -0.177298245935E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.8714342E-05 (-0.1796997E-05)
number of electron 1151.9999943 magnetization
augmentation part 79.3143750 magnetization
free energy = -0.177275497163E+04 energy without entropy= -0.177298318371E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7747 2 -87.8588 3 -87.6184 4 -87.6279 5 -87.3654
6 -87.4936 7 -87.5682 8 -87.2195 9 -87.5939 10 -87.2691
11 -87.6090 12 -87.7097 13 -87.0476 14 -87.6122 15 -87.5156
16 -87.6778 17 -87.2763 18 -87.3873 19 -87.7334 20 -87.8266
21 -87.2455 22 -87.3182 23 -87.7358 24 -87.7835 25 -87.6833
26 -87.7270 27 -87.7269 28 -87.6225 29 -87.6822 30 -87.3413
31 -87.6761 32 -87.1787 33 -87.6103 34 -87.5117 35 -87.2487
36 -87.1641 37 -87.7086 38 -87.6138 39 -87.7392 40 -87.6930
41 -87.7414 42 -87.6305 43 -87.7745 44 -87.6928 45 -87.7897
46 -87.6144 47 -87.8984 48 -87.7583 49 -87.6599 50 -87.1383
51 -87.5289 52 -87.5100 53 -87.7053 54 -87.4250 55 -87.5455
56 -87.1429 57 -87.5843 58 -87.5309 59 -87.5667 60 -87.6159
61 -87.5582 62 -87.5890 63 -87.6765 64 -87.6352 65 -87.1867
66 -87.5849 67 -87.5806 68 -87.5990 69 -87.6583 70 -87.3109
71 -87.8010 72 -87.7886 73 -73.5847 74 -73.6076 75 -73.5555
76 -73.5116 77 -73.5707 78 -73.4276 79 -73.5447 80 -73.5407
81 -73.5752 82 -73.5081 83 -73.5788 84 -73.3634 85 -73.6323
86 -73.7067 87 -73.4738 88 -73.5163 89 -73.4598 90 -73.7013
91 -73.5587 92 -73.5438 93 -73.3530 94 -73.4273 95 -73.5260
96 -73.2800 97 -73.5836 98 -73.5671 99 -73.5034 100 -73.5376
101 -73.4461 102 -73.5180 103 -73.4709 104 -73.5393 105 -73.8347
106 -73.6232 107 -73.7534 108 -73.5117 109 -73.5217 110 -73.4692
111 -73.5169 112 -73.6887 113 -73.7916 114 -73.7685 115 -73.5207
116 -73.5641 117 -73.5258 118 -73.6247 119 -73.4821 120 -73.4462
121 -73.5505 122 -73.5083 123 -73.6654 124 -73.6861 125 -73.5843
126 -73.4414 127 -73.4634 128 -73.3725 129 -73.4659 130 -73.7499
131 -73.6313 132 -73.4174 133 -73.4306 134 -73.5087 135 -73.4241
136 -73.6511 137 -73.4634 138 -73.6145 139 -73.5473 140 -73.5775
141 -73.5319 142 -73.5108 143 -73.5969 144 -73.5325 145 -73.5243
146 -73.5380 147 -73.5563 148 -73.7373 149 -73.6163 150 -73.5249
151 -73.6499 152 -73.5710 153 -73.5930 154 -73.6408 155 -73.5664
156 -73.7956 157 -73.5208 158 -73.6931 159 -73.7658 160 -73.5521
161 -73.5336 162 -73.5931 163 -73.3572 164 -73.4709 165 -73.3361
166 -73.4333 167 -73.3680 168 -73.3995 169 -73.5812 170 -73.5878
171 -73.5243 172 -73.4125 173 -73.4287 174 -73.3829 175 -73.5590
176 -73.6446 177 -73.4310 178 -73.4516 179 -73.4541 180 -73.4942
181 -73.5164 182 -73.5072 183 -73.5113 184 -73.4687 185 -73.5292
186 -73.5825 187 -73.5400 188 -73.5505 189 -73.5203 190 -73.5762
191 -73.4641 192 -73.4823 193 -73.4525 194 -73.5189 195 -73.4682
196 -73.3610 197 -73.6008 198 -73.6183 199 -73.5194 200 -73.5640
201 -73.5557 202 -73.5891 203 -73.6321 204 -73.6608 205 -73.7296
206 -73.7928 207 -73.4758 208 -50.8742 209 -50.9709 210 -50.9048
211 -50.9411 212 -50.9373 213 -50.9426 214 -50.8046 215 -51.0067
216 -50.8102 217 -35.0578 218 -35.1352 219 -35.0941 220 -35.2089
221 -35.2400 222 -35.1113 223 -35.0687 224 -35.1464 225 -35.0364
226 -35.0844 227 -35.1248 228 -35.0977 229 -35.1458 230 -35.0728
231 -35.1106 232 -35.0203 233 -35.1184 234 -35.1362
E-fermi : 0.2452 XC(G=0): -8.4322 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2358 2.00000
2 -19.0907 2.00000
3 -19.0552 2.00000
4 -19.0378 2.00000
5 -19.0027 2.00000
6 -18.9740 2.00000
7 -18.9509 2.00000
8 -18.9084 2.00000
9 -18.8885 2.00000
10 -18.8646 2.00000
11 -18.8620 2.00000
12 -18.8515 2.00000
13 -18.8295 2.00000
14 -18.8025 2.00000
15 -18.7899 2.00000
16 -18.7591 2.00000
17 -18.7232 2.00000
18 -18.7172 2.00000
19 -18.6981 2.00000
20 -18.6928 2.00000
21 -18.6594 2.00000
22 -18.6412 2.00000
23 -18.6243 2.00000
24 -18.6059 2.00000
25 -18.5828 2.00000
26 -18.5775 2.00000
27 -18.5400 2.00000
28 -18.4964 2.00000
29 -18.4496 2.00000
30 -18.4287 2.00000
31 -18.4158 2.00000
32 -18.3686 2.00000
33 -18.3614 2.00000
34 -18.3260 2.00000
35 -18.3178 2.00000
36 -18.2717 2.00000
37 -18.2474 2.00000
38 -18.2319 2.00000
39 -18.1935 2.00000
40 -18.1386 2.00000
41 -18.1224 2.00000
42 -18.1032 2.00000
43 -18.0538 2.00000
44 -18.0276 2.00000
45 -17.9959 2.00000
46 -17.9785 2.00000
47 -17.9610 2.00000
48 -17.9184 2.00000
49 -17.8966 2.00000
50 -17.8927 2.00000
51 -17.8588 2.00000
52 -17.8532 2.00000
53 -17.8017 2.00000
54 -17.7964 2.00000
55 -17.7861 2.00000
56 -17.7637 2.00000
57 -17.7572 2.00000
58 -17.7401 2.00000
59 -17.7343 2.00000
60 -17.7145 2.00000
61 -17.6957 2.00000
62 -17.6635 2.00000
63 -17.6454 2.00000
64 -17.6268 2.00000
65 -17.6220 2.00000
66 -17.5987 2.00000
67 -17.5614 2.00000
68 -17.4946 2.00000
69 -17.4740 2.00000
70 -17.4565 2.00000
71 -17.4469 2.00000
72 -17.4105 2.00000
73 -17.3973 2.00000
74 -17.3907 2.00000
75 -17.3856 2.00000
76 -17.3804 2.00000
77 -17.3507 2.00000
78 -17.3470 2.00000
79 -17.3302 2.00000
80 -17.3206 2.00000
81 -17.3142 2.00000
82 -17.3071 2.00000
83 -17.3001 2.00000
84 -17.2933 2.00000
85 -17.2923 2.00000
86 -17.2885 2.00000
87 -17.2800 2.00000
88 -17.2777 2.00000
89 -17.2698 2.00000
90 -17.2613 2.00000
91 -17.2586 2.00000
92 -17.2512 2.00000
93 -17.2482 2.00000
94 -17.2415 2.00000
95 -17.2370 2.00000
96 -17.2297 2.00000
97 -17.2266 2.00000
98 -17.2201 2.00000
99 -17.2156 2.00000
100 -17.2136 2.00000
101 -17.2059 2.00000
102 -17.2005 2.00000
103 -17.1939 2.00000
104 -17.1896 2.00000
105 -17.1881 2.00000
106 -17.1834 2.00000
107 -17.1774 2.00000
108 -17.1741 2.00000
109 -17.1679 2.00000
110 -17.1669 2.00000
111 -17.1594 2.00000
112 -17.1543 2.00000
113 -17.1488 2.00000
114 -17.1474 2.00000
115 -17.1462 2.00000
116 -17.1389 2.00000
117 -17.1358 2.00000
118 -17.1328 2.00000
119 -17.1271 2.00000
120 -17.1243 2.00000
121 -17.1137 2.00000
122 -17.1078 2.00000
123 -17.1067 2.00000
124 -17.1042 2.00000
125 -17.0950 2.00000
126 -17.0852 2.00000
127 -17.0810 2.00000
128 -17.0798 2.00000
129 -17.0608 2.00000
130 -17.0586 2.00000
131 -17.0413 2.00000
132 -17.0152 2.00000
133 -17.0111 2.00000
134 -16.9729 2.00000
135 -16.9719 2.00000
136 -10.5654 2.00000
137 -10.5301 2.00000
138 -10.5143 2.00000
139 -10.4515 2.00000
140 -10.4310 2.00000
141 -10.4214 2.00000
142 -10.3903 2.00000
143 -10.3736 2.00000
144 -10.3664 2.00000
145 -9.2042 2.00000
146 -8.7588 2.00000
147 -8.7286 2.00000
148 -8.6887 2.00000
149 -8.6495 2.00000
150 -8.5653 2.00000
151 -8.5320 2.00000
152 -8.4161 2.00000
153 -8.3766 2.00000
154 -8.3378 2.00000
155 -8.3232 2.00000
156 -8.2930 2.00000
157 -8.2877 2.00000
158 -8.2169 2.00000
159 -8.1819 2.00000
160 -8.1765 2.00000
161 -8.1260 2.00000
162 -8.1103 2.00000
163 -8.0621 2.00000
164 -7.9495 2.00000
165 -7.9182 2.00000
166 -7.8790 2.00000
167 -7.8583 2.00000
168 -7.8455 2.00000
169 -7.8149 2.00000
170 -7.7468 2.00000
171 -7.7164 2.00000
172 -7.6771 2.00000
173 -7.6183 2.00000
174 -7.5599 2.00000
175 -7.4957 2.00000
176 -7.2622 2.00000
177 -7.2309 2.00000
178 -7.2078 2.00000
179 -7.1984 2.00000
180 -7.1501 2.00000
181 -7.1222 2.00000
182 -7.1037 2.00000
183 -7.0500 2.00000
184 -6.9827 2.00000
185 -6.9289 2.00000
186 -6.6564 2.00000
187 -6.6246 2.00000
188 -6.6051 2.00000
189 -6.5471 2.00000
190 -6.5021 2.00000
191 -6.4862 2.00000
192 -6.4576 2.00000
193 -6.4445 2.00000
194 -6.4205 2.00000
195 -6.4056 2.00000
196 -6.3708 2.00000
197 -6.2901 2.00000
198 -6.2622 2.00000
199 -6.2402 2.00000
200 -6.2119 2.00000
201 -6.1762 2.00000
202 -6.1099 2.00000
203 -6.0939 2.00000
204 -6.0667 2.00000
205 -6.0357 2.00000
206 -6.0182 2.00000
207 -5.9714 2.00000
208 -5.9297 2.00000
209 -5.9223 2.00000
210 -5.8836 2.00000
211 -5.7936 2.00000
212 -5.7874 2.00000
213 -5.7057 2.00000
214 -5.6974 2.00000
215 -5.6711 2.00000
216 -5.6277 2.00000
217 -5.5006 2.00000
218 -5.4580 2.00000
219 -5.4294 2.00000
220 -5.3926 2.00000
221 -5.3860 2.00000
222 -5.3822 2.00000
223 -5.3661 2.00000
224 -5.3520 2.00000
225 -5.3406 2.00000
226 -5.3103 2.00000
227 -5.3046 2.00000
228 -5.2864 2.00000
229 -5.2685 2.00000
230 -5.2647 2.00000
231 -5.2522 2.00000
232 -5.2323 2.00000
233 -5.2261 2.00000
234 -5.2207 2.00000
235 -5.2050 2.00000
236 -5.2023 2.00000
237 -5.1823 2.00000
238 -5.1781 2.00000
239 -5.1662 2.00000
240 -5.1564 2.00000
241 -5.1448 2.00000
242 -5.1380 2.00000
243 -5.1364 2.00000
244 -5.1254 2.00000
245 -5.1177 2.00000
246 -5.1093 2.00000
247 -5.1013 2.00000
248 -5.0939 2.00000
249 -5.0839 2.00000
250 -5.0774 2.00000
251 -5.0741 2.00000
252 -5.0680 2.00000
253 -5.0571 2.00000
254 -5.0497 2.00000
255 -5.0426 2.00000
256 -5.0336 2.00000
257 -5.0194 2.00000
258 -5.0151 2.00000
259 -5.0006 2.00000
260 -4.9943 2.00000
261 -4.9845 2.00000
262 -4.9799 2.00000
263 -4.9789 2.00000
264 -4.9583 2.00000
265 -4.9429 2.00000
266 -4.9346 2.00000
267 -4.9313 2.00000
268 -4.9203 2.00000
269 -4.9054 2.00000
270 -4.8975 2.00000
271 -4.8780 2.00000
272 -4.8692 2.00000
273 -4.8657 2.00000
274 -4.8421 2.00000
275 -4.8330 2.00000
276 -4.8206 2.00000
277 -4.7908 2.00000
278 -4.7773 2.00000
279 -4.7360 2.00000
280 -3.7674 2.00000
281 -3.6981 2.00000
282 -3.6598 2.00000
283 -3.6399 2.00000
284 -3.6312 2.00000
285 -3.5688 2.00000
286 -3.5329 2.00000
287 -3.5237 2.00000
288 -3.5098 2.00000
289 -3.4932 2.00000
290 -3.4467 2.00000
291 -3.4289 2.00000
292 -3.4106 2.00000
293 -3.3815 2.00000
294 -3.3640 2.00000
295 -3.3400 2.00000
296 -3.3197 2.00000
297 -3.2489 2.00000
298 -3.0658 2.00000
299 -3.0466 2.00000
300 -3.0335 2.00000
301 -3.0254 2.00000
302 -3.0059 2.00000
303 -2.9815 2.00000
304 -2.9660 2.00000
305 -2.9424 2.00000
306 -2.9360 2.00000
307 -2.9215 2.00000
308 -2.9172 2.00000
309 -2.9102 2.00000
310 -2.8987 2.00000
311 -2.8909 2.00000
312 -2.8774 2.00000
313 -2.8729 2.00000
314 -2.8608 2.00000
315 -2.8497 2.00000
316 -2.8366 2.00000
317 -2.8212 2.00000
318 -2.8083 2.00000
319 -2.7997 2.00000
320 -2.7865 2.00000
321 -2.7638 2.00000
322 -2.7493 2.00000
323 -2.7428 2.00000
324 -2.7320 2.00000
325 -2.7125 2.00000
326 -2.7006 2.00000
327 -2.6869 2.00000
328 -2.6610 2.00000
329 -2.6595 2.00000
330 -2.6453 2.00000
331 -2.6241 2.00000
332 -2.6112 2.00000
333 -2.5997 2.00000
334 -2.5794 2.00000
335 -2.5765 2.00000
336 -2.5595 2.00000
337 -2.5513 2.00000
338 -2.5450 2.00000
339 -2.5275 2.00000
340 -2.5168 2.00000
341 -2.5084 2.00000
342 -2.4964 2.00000
343 -2.4912 2.00000
344 -2.4841 2.00000
345 -2.4702 2.00000
346 -2.4515 2.00000
347 -2.4453 2.00000
348 -2.4360 2.00000
349 -2.4311 2.00000
350 -2.4128 2.00000
351 -2.4079 2.00000
352 -2.3917 2.00000
353 -2.3877 2.00000
354 -2.3768 2.00000
355 -2.3708 2.00000
356 -2.3582 2.00000
357 -2.3435 2.00000
358 -2.3376 2.00000
359 -2.3205 2.00000
360 -2.3114 2.00000
361 -2.3012 2.00000
362 -2.2763 2.00000
363 -2.2707 2.00000
364 -2.2596 2.00000
365 -2.2488 2.00000
366 -2.2404 2.00000
367 -2.2146 2.00000
368 -2.2040 2.00000
369 -2.1825 2.00000
370 -2.1689 2.00000
371 -2.1570 2.00000
372 -2.1394 2.00000
373 -2.1305 2.00000
374 -2.1178 2.00000
375 -2.1158 2.00000
376 -2.0989 2.00000
377 -2.0937 2.00000
378 -2.0867 2.00000
379 -2.0712 2.00000
380 -2.0506 2.00000
381 -2.0470 2.00000
382 -2.0380 2.00000
383 -2.0332 2.00000
384 -2.0252 2.00000
385 -2.0116 2.00000
386 -1.9991 2.00000
387 -1.9981 2.00000
388 -1.9904 2.00000
389 -1.9762 2.00000
390 -1.9706 2.00000
391 -1.9594 2.00000
392 -1.9559 2.00000
393 -1.9387 2.00000
394 -1.9255 2.00000
395 -1.9100 2.00000
396 -1.9048 2.00000
397 -1.8947 2.00000
398 -1.8874 2.00000
399 -1.8757 2.00000
400 -1.8725 2.00000
401 -1.8679 2.00000
402 -1.8512 2.00000
403 -1.8483 2.00000
404 -1.8324 2.00000
405 -1.8284 2.00000
406 -1.8114 2.00000
407 -1.8057 2.00000
408 -1.7964 2.00000
409 -1.7856 2.00000
410 -1.7732 2.00000
411 -1.7703 2.00000
412 -1.7618 2.00000
413 -1.7509 2.00000
414 -1.7462 2.00000
415 -1.7332 2.00000
416 -1.7201 2.00000
417 -1.7095 2.00000
418 -1.6984 2.00000
419 -1.6923 2.00000
420 -1.6853 2.00000
421 -1.6745 2.00000
422 -1.6654 2.00000
423 -1.6553 2.00000
424 -1.6550 2.00000
425 -1.6447 2.00000
426 -1.6344 2.00000
427 -1.6089 2.00000
428 -1.6038 2.00000
429 -1.5969 2.00000
430 -1.5755 2.00000
431 -1.5684 2.00000
432 -1.5667 2.00000
433 -1.5634 2.00000
434 -1.5596 2.00000
435 -1.5568 2.00000
436 -1.5372 2.00000
437 -1.5268 2.00000
438 -1.5052 2.00000
439 -1.4957 2.00000
440 -1.4910 2.00000
441 -1.4787 2.00000
442 -1.4657 2.00000
443 -1.4497 2.00000
444 -1.4400 2.00000
445 -1.4148 2.00000
446 -1.4038 2.00000
447 -1.3922 2.00000
448 -1.3840 2.00000
449 -1.3701 2.00000
450 -1.3646 2.00000
451 -1.3605 2.00000
452 -1.3490 2.00000
453 -1.3435 2.00000
454 -1.3318 2.00000
455 -1.3260 2.00000
456 -1.3101 2.00000
457 -1.3033 2.00000
458 -1.3023 2.00000
459 -1.2787 2.00000
460 -1.2717 2.00000
461 -1.2537 2.00000
462 -1.2433 2.00000
463 -1.2329 2.00000
464 -1.2124 2.00000
465 -1.2085 2.00000
466 -1.2055 2.00000
467 -1.1947 2.00000
468 -1.1832 2.00000
469 -1.1756 2.00000
470 -1.1674 2.00000
471 -1.1426 2.00000
472 -1.1263 2.00000
473 -1.1218 2.00000
474 -1.1072 2.00000
475 -1.0866 2.00000
476 -1.0800 2.00000
477 -1.0670 2.00000
478 -1.0490 2.00000
479 -1.0414 2.00000
480 -1.0193 2.00000
481 -1.0053 2.00000
482 -1.0006 2.00000
483 -0.9878 2.00000
484 -0.9611 2.00000
485 -0.9502 2.00000
486 -0.9413 2.00000
487 -0.9278 2.00000
488 -0.9249 2.00000
489 -0.9131 2.00000
490 -0.8970 2.00000
491 -0.8889 2.00000
492 -0.8780 2.00000
493 -0.8732 2.00000
494 -0.8586 2.00000
495 -0.8498 2.00000
496 -0.8445 2.00000
497 -0.8307 2.00000
498 -0.8209 2.00000
499 -0.8151 2.00000
500 -0.8105 2.00000
501 -0.7871 2.00000
502 -0.7865 2.00000
503 -0.7783 2.00000
504 -0.7670 2.00000
505 -0.7448 2.00000
506 -0.7354 2.00000
507 -0.7251 2.00000
508 -0.7150 2.00000
509 -0.7112 2.00000
510 -0.7022 2.00000
511 -0.6965 2.00000
512 -0.6931 2.00000
513 -0.6789 2.00000
514 -0.6733 2.00000
515 -0.6674 2.00000
516 -0.6555 2.00000
517 -0.6389 2.00000
518 -0.6316 2.00000
519 -0.6150 2.00000
520 -0.6065 2.00000
521 -0.6003 2.00000
522 -0.5855 2.00000
523 -0.5808 2.00000
524 -0.5752 2.00000
525 -0.5732 2.00000
526 -0.5551 2.00000
527 -0.5509 2.00000
528 -0.5351 2.00000
529 -0.5237 2.00000
530 -0.5142 2.00000
531 -0.5017 2.00000
532 -0.4783 2.00000
533 -0.4685 2.00001
534 -0.4418 2.00001
535 -0.4403 2.00001
536 -0.4309 2.00002
537 -0.4202 2.00003
538 -0.4195 2.00003
539 -0.4057 2.00004
540 -0.3851 2.00008
541 -0.3745 2.00011
542 -0.3669 2.00013
543 -0.3565 2.00018
544 -0.3459 2.00024
545 -0.3257 2.00041
546 -0.3228 2.00044
547 -0.3156 2.00054
548 -0.3018 2.00076
549 -0.2899 2.00102
550 -0.2810 2.00127
551 -0.2651 2.00184
552 -0.2543 2.00235
553 -0.2333 2.00369
554 -0.2265 2.00426
555 -0.2189 2.00498
556 -0.2031 2.00680
557 -0.1949 2.00795
558 -0.1804 2.01036
559 -0.1533 2.01640
560 -0.1301 2.02336
561 -0.1173 2.02793
562 -0.1015 2.03426
563 -0.0931 2.03788
564 -0.0798 2.04384
565 -0.0574 2.05414
566 -0.0510 2.05700
567 -0.0464 2.05899
568 -0.0018 2.07089
569 0.0270 2.06431
570 0.0517 2.04276
571 0.0554 2.03791
572 0.0730 2.00795
573 0.0845 1.98166
574 0.1082 1.90878
575 0.1222 1.85322
576 0.1635 1.63120
577 5.6886 0.00000
578 6.6787 0.00000
579 6.7164 0.00000
580 6.7316 0.00000
581 6.7601 0.00000
582 6.8266 0.00000
583 6.8616 0.00000
584 7.3044 0.00000
585 7.3786 0.00000
586 7.4147 0.00000
587 7.4576 0.00000
588 7.4763 0.00000
589 7.4880 0.00000
590 7.5018 0.00000
591 7.5176 0.00000
592 7.5260 0.00000
593 7.5711 0.00000
594 7.6075 0.00000
595 7.6347 0.00000
596 7.9031 0.00000
597 7.9442 0.00000
598 7.9686 0.00000
599 8.0041 0.00000
600 8.0286 0.00000
601 8.0568 0.00000
602 8.0660 0.00000
603 8.1304 0.00000
604 8.1502 0.00000
605 8.1742 0.00000
606 8.2055 0.00000
607 8.2235 0.00000
608 8.2610 0.00000
609 8.3048 0.00000
610 8.3139 0.00000
611 8.3470 0.00000
612 8.3662 0.00000
613 8.3906 0.00000
614 8.4030 0.00000
615 8.4308 0.00000
616 8.4585 0.00000
617 8.4759 0.00000
618 8.5344 0.00000
619 8.5643 0.00000
620 8.5772 0.00000
621 8.5812 0.00000
622 8.6178 0.00000
623 8.6496 0.00000
624 8.6511 0.00000
625 8.6765 0.00000
626 8.6977 0.00000
627 8.7288 0.00000
628 8.7458 0.00000
629 8.7609 0.00000
630 8.7719 0.00000
631 8.7820 0.00000
632 8.8060 0.00000
633 8.8314 0.00000
634 8.8687 0.00000
635 8.8957 0.00000
636 8.9255 0.00000
637 8.9343 0.00000
638 8.9507 0.00000
639 8.9910 0.00000
640 8.9976 0.00000
641 9.0215 0.00000
642 9.0315 0.00000
643 9.0492 0.00000
644 9.0642 0.00000
645 9.0847 0.00000
646 9.0923 0.00000
647 9.1165 0.00000
648 9.1257 0.00000
649 9.1341 0.00000
650 9.1496 0.00000
651 9.1885 0.00000
652 9.2048 0.00000
653 9.2156 0.00000
654 9.2307 0.00000
655 9.2415 0.00000
656 9.2598 0.00000
657 9.2721 0.00000
658 9.2853 0.00000
659 9.3118 0.00000
660 9.3213 0.00000
661 9.3284 0.00000
662 9.3487 0.00000
663 9.3647 0.00000
664 9.3667 0.00000
665 9.3733 0.00000
666 9.4028 0.00000
667 9.4190 0.00000
668 9.4375 0.00000
669 9.4518 0.00000
670 9.4628 0.00000
671 9.4765 0.00000
672 9.5004 0.00000
673 9.5042 0.00000
674 9.5237 0.00000
675 9.5361 0.00000
676 9.5468 0.00000
677 9.5644 0.00000
678 9.5785 0.00000
679 9.5991 0.00000
680 9.6058 0.00000
681 9.6195 0.00000
682 9.6321 0.00000
683 9.6430 0.00000
684 9.6530 0.00000
685 9.6739 0.00000
686 9.6861 0.00000
687 9.7077 0.00000
688 9.7100 0.00000
689 9.7115 0.00000
690 9.7349 0.00000
691 9.7443 0.00000
692 9.7589 0.00000
693 9.7643 0.00000
694 9.7846 0.00000
695 9.7953 0.00000
696 9.8159 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.907 26.382 0.001 -0.003 0.001 0.001 -0.006 0.001
26.382 36.817 0.001 -0.004 0.001 0.002 -0.008 0.001
0.001 0.001 4.236 -0.000 0.000 7.899 -0.001 0.000
-0.003 -0.004 -0.000 4.237 -0.000 -0.001 7.899 -0.000
0.001 0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
0.001 0.002 7.899 -0.001 0.000 14.737 -0.001 0.001
-0.006 -0.008 -0.001 7.899 -0.000 -0.001 14.738 -0.001
0.001 0.001 0.000 -0.000 7.898 0.001 -0.001 14.736
total augmentation occupancy for first ion, spin component: 1
13.148 -6.953 0.059 0.249 0.132 -0.021 -0.101 -0.052
-6.953 3.808 -0.047 -0.139 -0.086 0.014 0.056 0.032
0.059 -0.047 5.987 0.023 -0.338 -1.968 -0.007 0.131
0.249 -0.139 0.023 6.429 -0.117 -0.007 -2.146 0.040
0.132 -0.086 -0.338 -0.117 5.726 0.131 0.040 -1.869
-0.021 0.014 -1.968 -0.007 0.131 0.667 0.002 -0.050
-0.101 0.056 -0.007 -2.146 0.040 0.002 0.736 -0.015
-0.052 0.032 0.131 0.040 -1.869 -0.050 -0.015 0.629
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13821.69204-13496.77728-11079.61218 180.59130 356.81417 163.83100
Hartree 9403.49285 9516.98841 10076.79873 84.36805 170.24594 66.50822
E(xc) -5309.34563 -5308.64705 -5306.01118 0.17031 0.31399 0.16429
Local -12406.28284-12805.86850-15570.41557 -258.36666 -500.53711 -214.23592
n-local -1145.06588 -1148.13320 -1056.04267 2.93406 3.27749 1.33883
augment 587.64641 586.53893 566.86949 -0.56914 -1.73390 -1.04368
Kinetic 21252.90109 21210.16072 20847.17965 -7.55669 -40.23841 -22.79453
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7000428 -17.0919646 -92.5877214 1.5712220 -11.8578259 -6.2317927
in kB -4.8656557 -8.5735307 -46.4430912 0.7881434 -5.9480251 -3.1259406
external PRESSURE = -19.9607592 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.565E+00 -.219E+02 0.143E+02 -.583E+00 0.215E+02 -.129E+02 -.114E+00 0.458E+00 -.140E+01 -.403E-03 -.740E-02 -.484E-02
0.108E+02 -.292E+01 -.529E+01 -.107E+02 0.488E+01 0.553E+01 -.934E-01 -.186E+01 -.243E+00 -.258E-02 -.240E-02 0.475E-02
0.119E+02 -.452E+01 0.784E+01 -.109E+02 0.429E+01 -.690E+01 -.102E+01 0.363E+00 -.901E+00 -.879E-03 -.410E-02 0.206E-02
0.831E+01 -.853E+00 -.589E+01 -.927E+01 0.111E+01 0.622E+01 0.805E+00 -.233E+00 -.437E+00 0.434E-03 -.141E-02 0.636E-02
0.411E+02 -.155E+02 0.415E+02 -.431E+02 0.127E+02 -.442E+02 0.197E+01 0.272E+01 0.270E+01 -.180E-02 -.440E-03 0.293E-02
0.334E+01 -.507E+02 0.403E+02 -.610E+01 0.536E+02 -.437E+02 0.296E+01 -.298E+01 0.336E+01 -.528E-03 -.298E-02 -.492E-02
0.117E+02 0.121E+02 0.134E+02 -.104E+02 -.112E+02 -.120E+02 -.149E+01 -.870E+00 -.137E+01 -.148E-04 -.926E-03 -.191E-02
-.127E+02 0.535E+02 -.215E+02 0.105E+02 -.568E+02 0.231E+02 0.224E+01 0.334E+01 -.168E+01 -.127E-02 -.368E-02 -.500E-02
-.585E+01 0.674E+01 -.334E+01 0.438E+01 -.680E+01 0.261E+01 0.147E+01 0.161E+00 0.923E+00 0.156E-02 0.282E-02 -.309E-02
0.567E+02 0.310E+01 -.462E+02 -.579E+02 -.169E+01 0.491E+02 0.127E+01 -.154E+01 -.292E+01 -.536E-03 0.333E-02 0.607E-02
0.153E+02 -.766E+00 0.383E+01 -.144E+02 0.687E+00 -.353E+01 -.941E+00 0.546E-01 -.320E+00 -.120E-03 0.651E-02 0.425E-02
0.740E+01 -.272E+01 -.787E+01 -.845E+01 0.194E+01 0.692E+01 0.101E+01 0.765E+00 0.101E+01 0.187E-02 0.324E-02 0.394E-02
-.645E+02 0.116E+02 0.242E+02 0.669E+02 -.109E+02 -.255E+02 -.248E+01 -.451E+00 0.117E+01 -.152E-02 -.246E-03 0.164E-02
0.141E+02 0.143E+02 -.407E+01 -.131E+02 -.147E+02 0.354E+01 -.111E+01 0.430E+00 0.610E+00 0.200E-02 -.101E-02 -.648E-02
-.162E+01 0.177E+01 -.197E+00 0.190E+01 -.199E+01 -.750E+00 -.317E+00 0.764E-01 0.114E+01 -.216E-03 -.763E-04 -.334E-02
0.110E+02 -.370E+01 -.228E+01 -.112E+02 0.265E+01 0.213E+01 0.194E+00 0.106E+01 0.659E-01 -.578E-03 0.226E-02 -.389E-02
-.402E+02 0.124E+02 0.197E+02 0.447E+02 -.117E+02 -.211E+02 -.466E+01 -.798E+00 0.153E+01 0.261E-03 0.440E-02 -.149E-02
0.388E+02 0.707E+01 -.411E+02 -.414E+02 -.398E+01 0.438E+02 0.275E+01 -.297E+01 -.271E+01 -.109E-02 0.801E-04 0.158E-02
-.566E+01 0.873E+01 -.108E+02 0.431E+01 -.763E+01 0.975E+01 0.150E+01 -.113E+01 0.110E+01 -.138E-02 -.229E-02 0.629E-04
0.252E+02 -.338E+01 -.158E+02 -.235E+02 0.192E+01 0.135E+02 -.169E+01 0.128E+01 0.240E+01 -.146E-02 -.208E-02 0.102E-02
-.444E+02 0.103E+02 0.268E+02 0.491E+02 -.953E+01 -.280E+02 -.500E+01 -.744E+00 0.127E+01 -.736E-03 0.775E-03 0.861E-03
0.447E+02 0.871E+01 -.431E+02 -.466E+02 -.554E+01 0.450E+02 0.187E+01 -.314E+01 -.178E+01 0.168E-03 0.386E-02 -.982E-03
0.455E+00 -.486E+01 -.133E+01 -.114E+01 0.562E+01 0.307E+00 0.753E+00 -.806E+00 0.107E+01 -.658E-03 0.102E-02 0.196E-03
0.113E+02 -.107E+02 -.621E+01 -.102E+02 0.880E+01 0.513E+01 -.120E+01 0.178E+01 0.136E+01 -.127E-02 0.126E-02 0.210E-03
0.308E+01 -.283E+02 0.182E+02 -.247E+01 0.270E+02 -.168E+02 -.439E+00 0.155E+01 -.143E+01 0.416E-03 -.481E-02 -.499E-02
-.168E+02 -.122E+01 0.286E+01 0.155E+02 0.180E+01 -.192E+01 0.129E+01 -.563E+00 -.107E+01 0.165E-02 -.193E-02 0.390E-02
0.544E+01 -.251E+01 0.149E+02 -.528E+01 0.169E+01 -.142E+02 -.217E+00 0.954E+00 -.689E+00 0.496E-03 -.192E-03 -.148E-02
-.338E+01 0.682E+01 0.758E+01 0.348E+01 -.611E+01 -.699E+01 0.613E-01 -.708E+00 -.683E+00 0.389E-03 0.684E-03 0.488E-02
0.854E+01 -.144E+02 -.281E+01 -.726E+01 0.138E+02 0.333E+01 -.119E+01 0.718E+00 -.609E+00 -.148E-02 0.340E-03 0.407E-02
-.150E+01 -.531E+02 0.518E+02 -.142E+01 0.550E+02 -.541E+02 0.296E+01 -.196E+01 0.235E+01 0.345E-03 -.229E-02 -.372E-02
0.159E+02 0.571E+01 -.189E+01 -.147E+02 -.601E+01 0.275E+01 -.117E+01 0.396E+00 -.104E+01 -.450E-03 -.367E-03 0.576E-03
-.495E+01 0.599E+02 -.234E+02 0.379E+01 -.635E+02 0.248E+02 0.124E+01 0.374E+01 -.165E+01 -.123E-03 -.272E-02 -.355E-02
-.792E+01 0.573E+01 -.664E+01 0.732E+01 -.563E+01 0.548E+01 0.688E+00 0.156E-01 0.128E+01 0.970E-03 0.348E-02 -.114E-02
0.877E+01 0.447E+01 -.341E+01 -.690E+01 -.450E+01 0.223E+01 -.182E+01 -.132E+00 0.109E+01 0.136E-02 0.372E-02 0.412E-02
-.251E+02 0.587E+01 -.370E+02 0.276E+02 -.806E+01 0.402E+02 -.247E+01 0.222E+01 -.331E+01 0.153E-02 0.351E-02 0.212E-02
0.446E+02 -.129E+02 0.254E+02 -.486E+02 0.112E+02 -.272E+02 0.411E+01 0.180E+01 0.178E+01 -.293E-03 0.177E-02 0.146E-02
-.376E+01 0.115E+02 -.522E+01 0.279E+01 -.113E+02 0.450E+01 0.102E+01 0.513E-02 0.586E+00 -.553E-03 0.712E-04 0.128E-02
-.103E+02 0.114E+02 -.535E+01 0.995E+01 -.120E+02 0.549E+01 0.489E+00 0.508E+00 -.997E-01 -.915E-03 -.717E-03 -.489E-02
0.829E+01 0.185E+01 -.855E+00 -.803E+01 -.172E+01 0.682E+00 -.446E+00 -.181E+00 0.233E+00 -.962E-03 -.624E-04 -.140E-02
0.236E+01 0.774E+01 -.308E+01 -.161E+01 -.770E+01 0.292E+01 -.724E+00 -.191E-01 0.614E-01 0.410E-04 0.149E-02 -.185E-02
0.605E+01 -.426E+01 -.256E+01 -.515E+01 0.259E+01 0.268E+01 -.796E+00 0.168E+01 -.145E+00 0.191E-03 0.118E-02 -.952E-03
-.893E+01 0.660E+01 0.990E+01 0.813E+01 -.655E+01 -.942E+01 0.970E+00 -.113E-01 -.486E+00 0.556E-03 -.128E-02 0.458E-04
-.804E+01 0.115E+02 0.302E+00 0.646E+01 -.949E+01 0.908E-01 0.171E+01 -.191E+01 -.413E+00 -.387E-03 -.306E-02 -.182E-02
0.146E+02 -.758E-01 -.149E+02 -.125E+02 -.211E+00 0.135E+02 -.224E+01 0.166E+00 0.135E+01 0.593E-03 -.305E-02 -.993E-03
0.134E+02 -.229E+01 0.265E+01 -.120E+02 0.181E+01 -.269E+01 -.125E+01 0.432E+00 -.177E-01 -.106E-02 -.345E-03 0.947E-04
-.128E+02 0.880E+01 -.225E+01 0.128E+02 -.891E+01 0.234E+01 0.208E+00 0.446E-02 0.764E-02 0.432E-03 0.309E-02 0.174E-03
-.825E+01 -.240E+01 -.156E+01 0.734E+01 0.354E+01 0.129E+01 0.110E+01 -.102E+01 0.317E+00 -.129E-02 0.545E-03 0.214E-02
0.238E+01 -.122E+02 0.126E+01 -.109E+01 0.117E+02 -.936E+00 -.137E+01 0.288E+00 -.252E+00 0.535E-03 0.123E-02 0.128E-02
-.471E+01 -.168E+02 0.130E+02 0.515E+01 0.171E+02 -.121E+02 -.355E+00 -.117E+00 -.878E+00 0.816E-03 -.599E-02 -.459E-02
-.605E+02 -.780E+01 -.211E+02 0.640E+02 0.658E+01 0.227E+02 -.360E+01 0.135E+01 -.169E+01 0.134E-02 -.211E-02 0.329E-02
-.230E+01 -.808E+01 0.882E+01 0.280E+01 0.752E+01 -.844E+01 -.603E+00 0.630E+00 -.476E+00 0.797E-03 -.257E-02 0.219E-03
-.155E+02 0.698E+01 0.247E+01 0.147E+02 -.676E+01 -.171E+01 0.688E+00 -.225E+00 -.972E+00 -.206E-03 -.223E-02 0.912E-02
-.384E+01 -.769E+01 -.302E+01 0.517E+01 0.756E+01 0.329E+01 -.133E+01 0.150E+00 -.226E+00 0.304E-02 0.420E-03 0.346E-02
-.620E+01 -.596E+02 0.469E+02 0.363E+01 0.613E+02 -.488E+02 0.267E+01 -.162E+01 0.173E+01 -.120E-02 -.379E-02 -.542E-02
0.412E+01 0.147E+02 -.353E+01 -.342E+01 -.145E+02 0.448E+01 -.709E+00 -.117E+00 -.103E+01 0.191E-02 0.241E-04 0.348E-03
-.180E+02 0.574E+02 -.203E+02 0.164E+02 -.609E+02 0.217E+02 0.176E+01 0.357E+01 -.145E+01 -.157E-02 -.465E-02 -.595E-02
-.843E+01 0.642E+01 -.301E+01 0.790E+01 -.590E+01 0.274E+01 0.698E+00 -.689E+00 0.370E+00 -.226E-02 0.348E-02 -.149E-02
-.641E+01 0.727E+01 -.309E+01 0.805E+01 -.802E+01 0.239E+01 -.175E+01 0.520E+00 0.644E+00 0.689E-03 0.777E-03 0.611E-02
-.343E+00 -.165E+01 0.769E+01 0.424E+00 0.165E+01 -.763E+01 -.269E+00 0.404E-01 -.142E+00 -.174E-02 0.528E-02 0.238E-02
-.131E+02 0.338E+01 0.817E+01 0.123E+02 -.353E+01 -.778E+01 0.109E+01 0.109E+00 -.447E+00 -.100E-02 0.234E-02 0.532E-02
-.242E+02 0.149E+01 -.935E+01 0.224E+02 -.210E+01 0.826E+01 0.195E+01 0.671E+00 0.104E+01 0.121E-02 -.134E-02 0.110E-02
-.256E+01 0.508E+01 -.545E+01 0.291E+01 -.614E+01 0.544E+01 -.265E+00 0.961E+00 0.179E+00 -.180E-02 -.903E-03 -.789E-02
-.242E+01 -.800E+00 -.462E+01 0.254E+01 0.914E+00 0.463E+01 -.256E+00 -.129E+00 -.923E-02 0.115E-02 -.385E-03 -.161E-02
-.390E+00 0.817E+01 -.937E+01 0.848E+00 -.757E+01 0.923E+01 -.445E+00 -.553E+00 0.171E+00 0.264E-03 0.270E-02 -.441E-02
-.511E+02 0.164E+02 0.182E+02 0.557E+02 -.147E+02 -.197E+02 -.479E+01 -.175E+01 0.165E+01 -.202E-03 0.198E-02 -.599E-03
-.195E+02 0.339E+01 0.622E+01 0.189E+02 -.333E+01 -.576E+01 0.774E+00 -.351E-01 -.609E+00 0.827E-03 0.906E-03 0.131E-02
-.168E+02 -.195E+01 -.265E+01 0.156E+02 0.183E+01 0.217E+01 0.114E+01 0.132E+00 0.372E+00 0.181E-02 -.272E-02 -.123E-02
0.390E+01 0.993E+00 -.281E+01 -.248E+01 -.266E+00 0.331E+01 -.150E+01 -.841E+00 -.437E+00 0.815E-03 -.785E-03 0.108E-02
0.995E-01 -.380E+01 -.639E+00 0.922E+00 0.392E+01 0.771E+00 -.970E+00 -.244E+00 -.234E+00 0.186E-02 0.173E-03 0.106E-03
0.226E+02 0.430E+00 -.372E+02 -.251E+02 0.137E+01 0.404E+02 0.267E+01 -.191E+01 -.304E+01 -.670E-03 0.457E-02 -.209E-02
-.919E+01 -.128E+02 -.854E+01 0.830E+01 0.128E+02 0.738E+01 0.991E+00 0.179E+00 0.122E+01 0.190E-02 0.950E-03 0.211E-02
0.124E+02 0.411E+01 0.329E+01 -.106E+02 -.340E+01 -.361E+01 -.173E+01 -.108E+01 0.562E+00 0.983E-03 0.190E-02 0.550E-03
0.133E+02 -.686E+02 -.708E+02 -.154E+02 0.823E+02 0.876E+02 0.202E+01 -.137E+02 -.168E+02 -.162E-02 -.953E-02 -.161E-02
0.167E+02 0.238E+02 0.516E+02 -.166E+02 -.353E+02 -.667E+02 -.133E+00 0.115E+02 0.150E+02 -.206E-02 -.560E-02 0.741E-02
-.365E+01 -.509E+02 0.820E+02 0.529E+01 0.619E+02 -.971E+02 -.157E+01 -.112E+02 0.150E+02 -.543E-03 -.124E-01 -.611E-02
0.380E+02 0.328E+02 -.106E+03 -.389E+02 -.438E+02 0.123E+03 0.872E+00 0.112E+02 -.174E+02 -.112E-02 0.350E-02 0.117E-01
0.596E+02 -.189E+01 0.769E+02 -.722E+02 0.305E+01 -.921E+02 0.125E+02 -.118E+01 0.152E+02 0.233E-02 -.196E-02 0.207E-02
0.532E+02 0.118E+02 -.795E+02 -.656E+02 -.154E+02 0.955E+02 0.126E+02 0.348E+01 -.160E+02 0.907E-04 -.402E-02 0.981E-02
-.538E+01 -.647E+02 -.594E+02 0.177E+02 0.739E+02 0.743E+02 -.123E+02 -.913E+01 -.150E+02 -.450E-02 -.150E-02 0.708E-02
-.283E+02 -.705E+02 -.441E+02 0.408E+02 0.816E+02 0.584E+02 -.125E+02 -.110E+02 -.143E+02 -.245E-02 0.388E-03 0.179E-02
0.257E+02 -.250E+02 0.784E+02 -.297E+02 0.322E+02 -.908E+02 0.406E+01 -.728E+01 0.122E+02 -.119E-02 0.251E-03 0.288E-02
-.223E+01 0.934E+02 -.761E+02 0.500E+01 -.107E+03 0.930E+02 -.275E+01 0.134E+02 -.167E+02 0.140E-02 -.617E-02 -.108E-01
0.494E+02 0.369E+02 0.449E+02 -.599E+02 -.425E+02 -.576E+02 0.104E+02 0.565E+01 0.128E+02 -.234E-02 -.237E-02 -.212E-02
0.391E+02 -.780E+01 -.732E+02 -.496E+02 0.140E+02 0.896E+02 0.105E+02 -.619E+01 -.165E+02 -.735E-03 -.509E-02 -.751E-02
-.406E+02 -.885E+01 -.438E+02 0.521E+02 0.168E+01 0.605E+02 -.115E+02 0.723E+01 -.166E+02 -.111E-03 -.748E-02 -.686E-02
-.244E+02 -.379E+02 0.910E+02 0.355E+02 0.382E+02 -.105E+03 -.110E+02 -.316E+00 0.145E+02 -.193E-02 -.782E-02 -.844E-02
-.656E+01 -.227E+02 -.506E+02 0.974E+01 0.321E+02 0.633E+02 -.323E+01 -.949E+01 -.126E+02 0.166E-02 0.125E-02 0.153E-02
0.147E+02 0.631E+02 0.560E+02 -.994E+01 -.770E+02 -.732E+02 -.478E+01 0.140E+02 0.173E+02 0.237E-02 0.655E-02 0.805E-02
0.205E+02 -.404E+02 0.663E+02 -.237E+02 0.515E+02 -.815E+02 0.318E+01 -.111E+02 0.152E+02 0.766E-03 0.102E-01 0.498E-03
0.328E+02 0.205E+02 -.831E+02 -.346E+02 -.310E+02 0.972E+02 0.181E+01 0.105E+02 -.141E+02 -.203E-03 0.102E-02 0.364E-02
0.455E+02 -.419E+02 0.770E+02 -.599E+02 0.518E+02 -.944E+02 0.144E+02 -.994E+01 0.175E+02 0.398E-02 0.597E-02 0.372E-02
0.598E+02 0.365E+02 -.903E+02 -.740E+02 -.450E+02 0.108E+03 0.141E+02 0.857E+01 -.177E+02 0.160E-02 0.595E-02 0.802E-02
-.959E+02 0.531E+02 0.709E+02 0.111E+03 -.624E+02 -.877E+02 -.148E+02 0.928E+01 0.167E+02 -.172E-02 0.909E-03 0.952E-02
-.303E+02 -.176E+02 -.266E+02 0.344E+02 0.269E+02 0.388E+02 -.417E+01 -.952E+01 -.122E+02 -.108E-02 -.167E-02 -.138E-02
0.682E+01 0.574E+02 0.713E+02 -.484E+01 -.703E+02 -.882E+02 -.199E+01 0.128E+02 0.170E+02 0.773E-03 -.258E-03 -.860E-02
0.321E+02 -.195E+02 0.744E+02 -.455E+02 0.267E+02 -.902E+02 0.134E+02 -.724E+01 0.158E+02 -.223E-03 -.181E-02 -.151E-02
0.505E+02 0.252E+02 -.898E+02 -.567E+02 -.356E+02 0.106E+03 0.620E+01 0.104E+02 -.156E+02 0.606E-03 0.664E-02 -.387E-02
0.586E+02 -.259E+02 0.713E+02 -.708E+02 0.334E+02 -.857E+02 0.123E+02 -.757E+01 0.145E+02 -.160E-02 0.133E-02 -.357E-02
0.449E+02 0.443E+02 -.597E+02 -.563E+02 -.547E+02 0.723E+02 0.113E+02 0.104E+02 -.126E+02 -.151E-02 0.154E-02 -.750E-02
-.294E+02 -.152E+02 -.636E+02 0.421E+02 0.227E+02 0.772E+02 -.126E+02 -.752E+01 -.137E+02 0.548E-02 0.308E-02 -.664E-02
-.396E+02 0.341E+02 0.691E+02 0.518E+02 -.396E+02 -.859E+02 -.125E+02 0.550E+01 0.167E+02 -.998E-03 -.310E-03 -.116E-01
-.206E+02 -.401E+02 -.476E+02 0.259E+02 0.511E+02 0.627E+02 -.534E+01 -.111E+02 -.150E+02 0.588E-03 0.821E-02 0.193E-02
-.474E+01 0.656E+02 0.511E+02 0.117E+02 -.779E+02 -.690E+02 -.694E+01 0.124E+02 0.179E+02 -.149E-02 -.850E-03 0.115E-02
0.302E+02 -.105E+02 0.605E+02 -.388E+02 0.182E+02 -.747E+02 0.866E+01 -.768E+01 0.141E+02 -.179E-02 0.171E-02 -.196E-02
0.139E+02 0.253E+02 -.652E+02 -.144E+02 -.352E+02 0.779E+02 0.435E+00 0.991E+01 -.127E+02 -.343E-02 -.368E-02 0.364E-02
0.714E+02 -.257E+02 0.771E+02 -.867E+02 0.321E+02 -.969E+02 0.151E+02 -.624E+01 0.198E+02 -.147E-02 -.426E-02 -.137E-02
0.545E+02 0.347E+02 -.774E+02 -.660E+02 -.412E+02 0.925E+02 0.114E+02 0.647E+01 -.152E+02 -.204E-02 -.213E-02 0.192E-02
-.812E+02 0.258E+02 0.697E+02 0.946E+02 -.311E+02 -.843E+02 -.133E+02 0.536E+01 0.146E+02 0.121E-03 0.675E-03 0.279E-02
-.528E+02 -.347E+02 -.328E+02 0.627E+02 0.433E+02 0.462E+02 -.991E+01 -.853E+01 -.134E+02 -.968E-03 0.135E-02 -.176E-02
-.207E+02 0.637E+02 0.768E+02 0.297E+02 -.791E+02 -.969E+02 -.899E+01 0.155E+02 0.201E+02 -.155E-02 0.388E-02 -.175E-03
0.440E+02 -.134E+02 0.566E+02 -.560E+02 0.187E+02 -.681E+02 0.120E+02 -.542E+01 0.115E+02 -.605E-03 0.148E-02 0.784E-03
-.309E+02 -.154E+01 -.520E+02 0.390E+02 -.103E+02 0.659E+02 -.804E+01 0.118E+02 -.140E+02 -.108E-02 0.125E-03 -.246E-02
0.482E+02 -.501E+02 0.631E+02 -.623E+02 0.595E+02 -.789E+02 0.142E+02 -.933E+01 0.156E+02 -.222E-02 0.161E-02 0.126E-02
0.614E+02 0.333E+02 -.741E+02 -.747E+02 -.412E+02 0.904E+02 0.132E+02 0.779E+01 -.164E+02 -.213E-02 0.243E-02 -.612E-03
-.465E+02 0.635E+02 0.473E+02 0.586E+02 -.758E+02 -.589E+02 -.123E+02 0.122E+02 0.116E+02 -.136E-02 0.749E-02 -.417E-02
0.123E+02 -.771E+02 -.781E+02 -.145E+02 0.913E+02 0.979E+02 0.221E+01 -.143E+02 -.197E+02 -.554E-03 -.790E-02 -.392E-02
0.175E+02 0.361E+02 0.640E+02 -.235E+02 -.486E+02 -.783E+02 0.598E+01 0.124E+02 0.142E+02 0.950E-03 -.335E-02 0.547E-02
-.311E+02 -.490E+02 0.857E+02 0.397E+02 0.595E+02 -.100E+03 -.863E+01 -.107E+02 0.146E+02 0.775E-03 -.615E-02 -.710E-02
-.604E+01 0.539E+02 -.708E+02 0.640E+01 -.671E+02 0.875E+02 -.376E+00 0.133E+02 -.167E+02 0.190E-02 0.562E-02 0.892E-02
0.334E+02 -.141E+02 0.738E+02 -.445E+02 0.165E+02 -.881E+02 0.109E+02 -.233E+01 0.144E+02 0.604E-03 -.201E-02 0.240E-02
0.394E+02 -.158E+02 -.561E+02 -.508E+02 0.211E+02 0.715E+02 0.114E+02 -.539E+01 -.154E+02 0.320E-04 0.266E-02 0.450E-02
-.522E+02 -.155E+02 -.862E+02 0.666E+02 0.169E+02 0.104E+03 -.145E+02 -.120E+01 -.177E+02 0.367E-03 -.685E-03 0.686E-02
-.328E+02 0.230E+01 0.656E+02 0.468E+02 -.573E+01 -.817E+02 -.139E+02 0.330E+01 0.160E+02 -.343E-02 -.139E-02 0.596E-02
0.457E+01 -.545E+02 -.746E+02 -.606E+01 0.660E+02 0.898E+02 0.149E+01 -.118E+02 -.150E+02 -.283E-02 -.445E-03 0.557E-02
-.680E+01 -.415E+02 0.461E+02 0.114E+02 0.522E+02 -.581E+02 -.461E+01 -.107E+02 0.118E+02 -.121E-02 0.181E-02 0.547E-02
-.172E+02 0.950E+02 -.716E+02 0.208E+02 -.109E+03 0.873E+02 -.357E+01 0.141E+02 -.156E+02 -.451E-03 -.508E-02 -.846E-02
0.375E+02 0.565E+02 0.343E+02 -.474E+02 -.640E+02 -.467E+02 0.983E+01 0.750E+01 0.125E+02 0.120E-02 -.108E-02 -.696E-03
0.259E+02 -.243E+02 -.704E+02 -.332E+02 0.367E+02 0.853E+02 0.751E+01 -.123E+02 -.149E+02 0.633E-03 -.341E-02 -.282E-02
-.512E+02 -.172E+01 -.360E+02 0.640E+02 -.725E+01 0.530E+02 -.128E+02 0.911E+01 -.170E+02 0.106E-02 -.572E-02 -.688E-02
-.593E+01 -.520E+02 0.913E+02 0.142E+02 0.553E+02 -.105E+03 -.843E+01 -.339E+01 0.131E+02 -.652E-03 -.522E-02 -.781E-02
0.157E+02 -.181E+02 -.391E+02 -.198E+02 0.281E+02 0.505E+02 0.400E+01 -.101E+02 -.113E+02 0.174E-02 0.481E-02 -.331E-03
-.254E+02 0.246E+02 0.844E+02 0.319E+02 -.336E+02 -.101E+03 -.646E+01 0.905E+01 0.165E+02 -.885E-04 0.631E-02 0.518E-02
0.102E+02 -.496E+02 0.546E+02 -.139E+02 0.635E+02 -.720E+02 0.361E+01 -.139E+02 0.174E+02 0.231E-02 0.780E-02 0.151E-02
0.320E+02 0.490E+02 -.384E+02 -.380E+02 -.609E+02 0.529E+02 0.600E+01 0.118E+02 -.146E+02 -.325E-03 -.138E-02 0.450E-04
0.646E+02 -.358E+02 0.667E+02 -.776E+02 0.457E+02 -.804E+02 0.131E+02 -.995E+01 0.136E+02 -.664E-03 0.475E-02 0.274E-02
-.385E+02 -.518E+01 -.870E+02 0.517E+02 0.928E+01 0.104E+03 -.133E+02 -.408E+01 -.173E+02 0.456E-03 0.149E-02 0.273E-02
-.198E+02 0.309E+02 0.661E+02 0.344E+02 -.355E+02 -.851E+02 -.146E+02 0.460E+01 0.190E+02 -.791E-03 0.387E-02 0.573E-02
0.528E+02 -.121E+02 -.451E+02 -.622E+02 0.225E+02 0.557E+02 0.936E+01 -.105E+02 -.104E+02 -.568E-03 -.137E-02 0.887E-03
-.288E+02 0.509E+02 0.622E+02 0.340E+02 -.624E+02 -.780E+02 -.532E+01 0.114E+02 0.157E+02 -.181E-03 -.650E-03 -.570E-02
0.132E+02 -.405E+02 0.676E+02 -.150E+02 0.531E+02 -.836E+02 0.185E+01 -.125E+02 0.160E+02 -.147E-02 -.134E-02 -.114E-02
0.196E+02 0.472E+02 -.777E+02 -.268E+02 -.588E+02 0.942E+02 0.722E+01 0.114E+02 -.165E+02 -.143E-03 0.488E-02 -.561E-03
0.366E+02 -.274E+02 0.582E+02 -.490E+02 0.361E+02 -.718E+02 0.125E+02 -.882E+01 0.136E+02 0.150E-02 0.557E-03 -.234E-02
0.443E+02 0.485E+02 -.572E+02 -.564E+02 -.587E+02 0.703E+02 0.121E+02 0.102E+02 -.130E+02 -.565E-03 0.572E-03 -.270E-02
-.543E+02 -.109E+02 -.826E+02 0.668E+02 0.167E+02 0.990E+02 -.125E+02 -.567E+01 -.164E+02 -.840E-03 0.350E-02 -.351E-02
-.444E+02 0.402E+02 0.733E+02 0.588E+02 -.446E+02 -.919E+02 -.143E+02 0.428E+01 0.186E+02 0.206E-02 0.787E-03 -.687E-02
-.335E+02 -.152E+02 -.996E+02 0.391E+02 0.261E+02 0.118E+03 -.560E+01 -.111E+02 -.187E+02 0.778E-03 0.219E-02 0.357E-03
-.727E+01 0.507E+02 0.699E+02 0.895E+01 -.620E+02 -.859E+02 -.168E+01 0.113E+02 0.159E+02 0.111E-02 -.282E-02 -.152E-02
0.879E+01 -.305E+02 0.668E+02 -.102E+02 0.424E+02 -.817E+02 0.145E+01 -.119E+02 0.149E+02 -.267E-03 -.177E-02 -.331E-02
-.126E+02 0.340E+02 -.702E+02 0.147E+02 -.447E+02 0.848E+02 -.217E+01 0.108E+02 -.143E+02 0.199E-02 -.395E-02 0.147E-02
0.387E+02 -.298E+02 0.613E+02 -.534E+02 0.376E+02 -.781E+02 0.147E+02 -.767E+01 0.168E+02 0.228E-02 -.497E-02 -.335E-02
0.439E+02 0.297E+02 -.804E+02 -.577E+02 -.363E+02 0.966E+02 0.137E+02 0.655E+01 -.162E+02 -.632E-03 -.425E-02 -.150E-02
-.468E+02 -.332E+02 -.754E+02 0.616E+02 0.411E+02 0.924E+02 -.149E+02 -.798E+01 -.168E+02 -.876E-03 -.758E-03 0.295E-03
-.955E+01 0.410E+02 0.650E+02 0.221E+02 -.505E+02 -.796E+02 -.126E+02 0.957E+01 0.148E+02 -.189E-02 -.111E-02 0.538E-03
0.767E+00 -.414E+02 -.672E+02 0.124E+01 0.534E+02 0.838E+02 -.201E+01 -.120E+02 -.165E+02 -.150E-02 0.622E-03 -.397E-03
-.193E+02 0.421E+02 0.836E+02 0.213E+02 -.566E+02 -.102E+03 -.200E+01 0.147E+02 0.186E+02 0.560E-03 0.411E-02 0.104E-02
0.165E+02 -.456E+02 0.664E+02 -.200E+02 0.564E+02 -.817E+02 0.351E+01 -.107E+02 0.153E+02 -.229E-02 0.361E-03 0.227E-02
-.345E+02 0.218E+01 -.481E+02 0.417E+02 -.151E+02 0.639E+02 -.730E+01 0.129E+02 -.159E+02 0.129E-02 0.310E-03 -.134E-02
0.349E+02 -.434E+02 0.546E+02 -.474E+02 0.491E+02 -.692E+02 0.126E+02 -.566E+01 0.145E+02 0.174E-02 0.141E-02 0.292E-02
0.376E+02 -.553E+01 -.629E+02 -.488E+02 0.363E+01 0.773E+02 0.110E+02 0.185E+01 -.144E+02 -.101E-02 0.216E-02 0.195E-02
-.421E+02 -.356E+02 -.624E+02 0.553E+02 0.484E+02 0.751E+02 -.132E+02 -.128E+02 -.126E+02 0.254E-03 0.278E-02 -.457E-03
-.971E+01 0.497E+02 0.510E+02 0.214E+02 -.615E+02 -.630E+02 -.117E+02 0.118E+02 0.121E+02 0.121E-03 0.451E-02 -.538E-03
-.136E+02 -.638E+02 -.741E+02 0.134E+02 0.769E+02 0.918E+02 0.220E+00 -.131E+02 -.177E+02 0.244E-02 -.800E-02 -.344E-02
-.584E+02 0.347E+02 0.407E+02 0.669E+02 -.450E+02 -.540E+02 -.853E+01 0.102E+02 0.132E+02 0.233E-04 -.638E-02 0.951E-02
-.202E+02 -.558E+02 0.884E+02 0.231E+02 0.689E+02 -.105E+03 -.290E+01 -.131E+02 0.165E+02 0.594E-03 -.101E-01 -.676E-02
0.191E+01 0.540E+02 -.750E+02 -.786E+01 -.658E+02 0.918E+02 0.598E+01 0.121E+02 -.167E+02 0.186E-02 0.217E-02 0.126E-01
0.332E+02 -.356E+02 0.598E+02 -.449E+02 0.440E+02 -.717E+02 0.117E+02 -.837E+01 0.117E+02 -.256E-02 -.466E-02 0.893E-02
0.300E+02 0.320E+02 -.542E+02 -.418E+02 -.390E+02 0.687E+02 0.120E+02 0.685E+01 -.144E+02 0.328E-02 -.270E-02 0.832E-02
-.908E+02 -.380E+02 -.693E+02 0.106E+03 0.453E+02 0.839E+02 -.148E+02 -.714E+01 -.145E+02 0.398E-02 -.640E-03 0.451E-02
-.508E+02 -.819E+01 0.638E+02 0.630E+02 0.838E+01 -.790E+02 -.121E+02 -.278E+00 0.151E+02 0.495E-02 -.121E-02 0.583E-02
-.520E+01 -.525E+02 -.745E+02 0.469E+01 0.638E+02 0.888E+02 0.497E+00 -.114E+02 -.142E+02 0.333E-02 0.743E-03 0.412E-02
-.301E+02 -.270E+02 0.419E+02 0.359E+02 0.370E+02 -.532E+02 -.577E+01 -.100E+02 0.111E+02 0.378E-02 0.157E-02 0.456E-02
-.181E+02 0.953E+02 -.739E+02 0.203E+02 -.110E+03 0.910E+02 -.210E+01 0.149E+02 -.170E+02 -.278E-02 -.802E-02 -.129E-01
0.332E+02 0.216E+02 0.486E+02 -.444E+02 -.212E+02 -.615E+02 0.113E+02 -.313E+00 0.128E+02 -.200E-03 -.303E-02 -.479E-02
0.193E+02 -.169E+02 -.779E+02 -.281E+02 0.285E+02 0.938E+02 0.887E+01 -.116E+02 -.159E+02 0.905E-03 -.454E-02 -.599E-02
-.576E+02 -.124E+02 -.532E+02 0.702E+02 0.712E+01 0.711E+02 -.128E+02 0.540E+01 -.177E+02 -.824E-03 -.810E-02 -.673E-02
-.278E+02 -.435E+02 0.102E+03 0.381E+02 0.458E+02 -.118E+03 -.104E+02 -.235E+01 0.153E+02 0.707E-03 -.557E-02 -.672E-02
-.171E+02 -.348E+02 -.551E+02 0.199E+02 0.457E+02 0.698E+02 -.280E+01 -.108E+02 -.147E+02 -.150E-02 0.346E-02 0.156E-02
-.241E+02 0.466E+02 0.746E+02 0.263E+02 -.583E+02 -.897E+02 -.238E+01 0.118E+02 0.149E+02 -.782E-03 0.331E-02 0.114E-01
0.122E+02 -.391E+02 0.658E+02 -.169E+02 0.498E+02 -.808E+02 0.467E+01 -.106E+02 0.151E+02 -.333E-02 0.104E-01 0.243E-02
-.990E+01 0.423E+02 -.570E+02 0.761E+01 -.543E+02 0.723E+02 0.237E+01 0.120E+02 -.153E+02 0.887E-04 0.116E-02 0.466E-02
0.372E+02 -.228E+02 0.697E+02 -.497E+02 0.288E+02 -.832E+02 0.125E+02 -.607E+01 0.135E+02 -.295E-02 0.796E-02 0.746E-02
0.369E+02 0.271E+02 -.503E+02 -.500E+02 -.341E+02 0.646E+02 0.128E+02 0.706E+01 -.143E+02 -.258E-02 0.483E-02 0.496E-02
-.644E+02 -.192E+01 -.797E+02 0.787E+02 0.637E+01 0.963E+02 -.142E+02 -.449E+01 -.166E+02 0.178E-02 -.101E-02 0.306E-02
-.585E+02 0.291E+02 0.769E+02 0.737E+02 -.345E+02 -.950E+02 -.151E+02 0.533E+01 0.180E+02 0.204E-02 0.265E-02 0.566E-02
0.299E+02 -.214E+02 -.617E+02 -.396E+02 0.332E+02 0.745E+02 0.966E+01 -.119E+02 -.127E+02 0.261E-02 -.207E-02 -.399E-03
-.224E+02 0.460E+02 0.580E+02 0.259E+02 -.575E+02 -.730E+02 -.348E+01 0.115E+02 0.149E+02 -.832E-03 0.869E-03 -.106E-01
-.831E+00 -.428E+02 0.718E+02 -.971E+00 0.562E+02 -.892E+02 0.184E+01 -.133E+02 0.175E+02 0.133E-02 -.214E-02 -.979E-03
0.352E+02 0.253E+02 -.101E+03 -.434E+02 -.355E+02 0.118E+03 0.811E+01 0.102E+02 -.171E+02 -.601E-03 0.742E-02 -.464E-02
0.279E+02 -.407E+02 0.486E+02 -.391E+02 0.525E+02 -.607E+02 0.113E+02 -.117E+02 0.122E+02 0.121E-02 0.897E-03 -.546E-02
0.308E+02 0.425E+02 -.695E+02 -.430E+02 -.535E+02 0.821E+02 0.122E+02 0.110E+02 -.125E+02 0.541E-03 0.935E-03 -.515E-02
-.528E+02 -.241E+02 -.703E+02 0.656E+02 0.317E+02 0.855E+02 -.128E+02 -.755E+01 -.153E+02 -.334E-02 0.351E-02 -.587E-02
-.461E+02 0.350E+02 0.556E+02 0.586E+02 -.410E+02 -.701E+02 -.126E+02 0.599E+01 0.143E+02 -.299E-02 0.983E-04 -.764E-02
-.524E+02 -.330E+02 -.406E+02 0.598E+02 0.442E+02 0.547E+02 -.735E+01 -.112E+02 -.141E+02 -.183E-02 0.479E-02 0.138E-02
-.251E+02 0.403E+02 0.663E+02 0.278E+02 -.510E+02 -.813E+02 -.266E+01 0.108E+02 0.150E+02 0.613E-03 0.139E-02 0.140E-02
0.204E+02 -.155E+02 0.714E+02 -.309E+02 0.238E+02 -.879E+02 0.103E+02 -.837E+01 0.165E+02 0.137E-02 -.206E-03 -.203E-02
0.349E+02 0.671E+01 -.691E+02 -.478E+02 -.118E+02 0.845E+02 0.128E+02 0.517E+01 -.154E+02 0.330E-02 -.225E-02 0.244E-02
0.329E+02 -.303E+02 0.468E+02 -.434E+02 0.383E+02 -.591E+02 0.104E+02 -.792E+01 0.124E+02 -.147E-02 -.282E-02 0.852E-03
0.215E+02 0.409E+02 -.514E+02 -.322E+02 -.516E+02 0.627E+02 0.107E+02 0.106E+02 -.113E+02 0.276E-02 -.208E-02 -.271E-03
-.619E+02 -.195E+02 -.733E+02 0.754E+02 0.240E+02 0.902E+02 -.136E+02 -.456E+01 -.168E+02 0.271E-02 0.118E-02 0.377E-03
-.481E+02 0.263E+02 0.748E+02 0.615E+02 -.328E+02 -.903E+02 -.133E+02 0.656E+01 0.155E+02 0.210E-02 -.989E-03 -.545E-04
-.128E+02 -.479E+02 -.820E+02 0.137E+02 0.611E+02 0.993E+02 -.910E+00 -.132E+02 -.172E+02 0.229E-02 0.388E-03 0.346E-04
-.288E+02 0.603E+02 0.708E+02 0.366E+02 -.747E+02 -.898E+02 -.784E+01 0.147E+02 0.189E+02 0.309E-03 0.562E-02 -.166E-02
-.885E+00 -.591E+02 0.687E+02 -.820E+00 0.717E+02 -.864E+02 0.173E+01 -.126E+02 0.176E+02 0.320E-02 0.119E-02 0.180E-02
-.114E+02 0.724E+01 -.566E+02 0.135E+02 -.194E+02 0.726E+02 -.210E+01 0.121E+02 -.159E+02 -.130E-03 0.379E-03 -.275E-02
0.407E+02 -.919E+02 0.588E+02 -.515E+02 0.109E+03 -.719E+02 0.111E+02 -.167E+02 0.130E+02 0.136E-02 0.949E-03 -.876E-05
0.376E+02 0.130E+02 -.584E+02 -.493E+02 -.182E+02 0.710E+02 0.115E+02 0.514E+01 -.127E+02 0.185E-02 0.247E-02 0.182E-02
-.858E+02 0.576E+02 0.508E+02 0.996E+02 -.688E+02 -.630E+02 -.137E+02 0.111E+02 0.122E+02 0.173E-04 0.502E-02 -.979E-04
-.111E+01 -.939E+01 0.153E+02 -.622E+00 0.125E+02 -.143E+02 0.180E+01 -.322E+01 -.102E+01 -.607E-03 -.124E-02 0.335E-02
-.181E+01 -.109E+02 0.116E+02 0.522E+01 0.127E+02 -.106E+02 -.369E+01 -.179E+01 -.115E+01 -.746E-03 -.283E-02 -.337E-02
0.900E+01 0.843E+01 -.157E+02 -.108E+02 -.118E+02 0.146E+02 0.180E+01 0.352E+01 0.121E+01 -.200E-02 0.341E-03 0.286E-02
-.157E+01 0.108E+02 -.160E+02 0.640E+00 -.148E+02 0.153E+02 0.106E+01 0.435E+01 0.839E+00 -.161E-02 0.180E-03 0.123E-02
0.223E+01 0.125E+02 -.212E+02 -.242E+01 -.165E+02 0.209E+02 0.439E+00 0.412E+01 0.171E+00 0.109E-02 0.266E-02 -.187E-02
-.316E+00 -.396E+01 0.175E+02 0.380E+01 0.565E+01 -.165E+02 -.378E+01 -.182E+01 -.107E+01 0.226E-03 -.197E-02 -.194E-02
0.275E+01 -.747E+01 -.135E+02 -.182E+01 0.111E+02 0.131E+02 -.107E+01 -.386E+01 0.584E+00 0.396E-03 0.336E-02 0.230E-02
-.599E+01 -.573E+01 0.154E+02 0.932E+01 0.784E+01 -.142E+02 -.349E+01 -.237E+01 -.132E+01 0.128E-03 -.276E-02 -.294E-02
-.770E+01 0.107E+02 -.195E+02 0.658E+01 -.140E+02 0.190E+02 0.752E+00 0.367E+01 0.374E-01 -.294E-03 0.385E-02 -.146E-02
0.504E+01 0.371E+02 -.436E+01 -.540E+01 -.421E+02 0.606E+01 0.308E+00 0.499E+01 -.180E+01 -.103E-03 0.569E-04 0.518E-03
0.445E+02 -.618E+01 -.623E+01 -.493E+02 0.643E+01 0.766E+01 0.497E+01 -.250E+00 -.160E+01 0.210E-03 -.844E-03 -.141E-02
0.665E+01 -.430E+02 0.452E+01 -.691E+01 0.481E+02 -.589E+01 0.320E+00 -.508E+01 0.148E+01 -.432E-03 -.111E-03 0.726E-03
0.109E+02 -.376E+02 0.886E+01 -.117E+02 0.420E+02 -.107E+02 0.912E+00 -.467E+01 0.198E+01 -.490E-03 -.165E-03 0.561E-03
0.194E+02 -.344E+02 0.135E+02 -.207E+02 0.388E+02 -.158E+02 0.139E+01 -.448E+01 0.242E+01 0.967E-04 0.372E-03 -.560E-03
0.427E+02 -.692E+01 -.564E+01 -.473E+02 0.721E+01 0.730E+01 0.483E+01 -.313E+00 -.186E+01 0.283E-03 -.566E-03 -.945E-03
-.101E+02 0.393E+02 0.115E+02 0.109E+02 -.442E+02 -.134E+02 -.867E+00 0.484E+01 0.202E+01 0.132E-03 0.158E-02 0.937E-03
0.441E+02 -.187E+01 -.272E+01 -.491E+02 0.173E+01 0.395E+01 0.507E+01 0.105E+00 -.138E+01 0.700E-03 -.614E-03 -.107E-02
0.137E+02 -.336E+02 0.103E+02 -.145E+02 0.379E+02 -.123E+02 0.927E+00 -.461E+01 0.224E+01 0.202E-03 0.679E-03 -.553E-03
-.167E+02 -.404E+00 0.363E+02 0.198E+02 0.410E-01 -.406E+02 -.314E+01 0.420E+00 0.431E+01 -.624E-03 -.591E-03 0.121E-02
0.262E+01 0.133E+02 0.344E+02 -.292E+01 -.163E+02 -.387E+02 0.366E+00 0.309E+01 0.437E+01 -.316E-03 -.112E-03 -.162E-03
-.131E+02 0.141E+01 -.370E+02 0.162E+02 -.129E+01 0.414E+02 -.313E+01 -.156E+00 -.438E+01 -.567E-03 -.159E-03 -.877E-05
-.176E+02 -.837E+01 -.348E+02 0.207E+02 0.951E+01 0.388E+02 -.318E+01 -.125E+01 -.409E+01 -.628E-03 0.497E-04 0.103E-03
-.175E+02 -.127E+02 -.332E+02 0.208E+02 0.146E+02 0.370E+02 -.333E+01 -.193E+01 -.378E+01 0.795E-04 0.269E-03 -.479E-03
0.466E+01 0.156E+02 0.362E+02 -.522E+01 -.186E+02 -.405E+02 0.602E+00 0.309E+01 0.430E+01 0.103E-03 0.384E-04 0.258E-03
0.171E+02 0.552E+01 -.336E+02 -.203E+02 -.663E+01 0.377E+02 0.328E+01 0.121E+01 -.413E+01 0.303E-03 0.767E-03 0.533E-03
-.189E+01 0.138E+02 0.391E+02 0.213E+01 -.168E+02 -.436E+02 -.219E+00 0.292E+01 0.451E+01 0.228E-03 -.416E-04 0.204E-03
-.188E+02 -.860E+01 -.363E+02 0.225E+02 0.102E+02 0.410E+02 -.342E+01 -.154E+01 -.427E+01 -.123E-03 0.783E-03 -.187E-03
-----------------------------------------------------------------------------------------------
-.173E-01 0.832E+01 -.461E+01 0.127E-11 -.199E-12 -.412E-12 0.649E-01 -.833E+01 0.461E+01 0.241E-02 0.401E-03 0.528E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44433 1.30015 0.13822 -0.132655 0.106189 -0.021995
4.06461 1.01957 5.51209 0.044204 0.095448 0.005553
1.11247 3.89113 1.85296 -0.054955 0.124890 0.045813
3.60053 3.46779 3.64061 -0.150810 0.019641 -0.105878
1.67864 1.33536 7.46504 -0.040666 -0.081517 0.001055
3.90658 0.79102 13.06472 0.212238 -0.091125 -0.053839
0.98677 3.90069 9.20435 -0.149710 0.080396 0.116282
3.41416 3.43768 11.06604 0.027588 0.027930 -0.025280
1.59953 6.35855 -0.05358 -0.003108 0.107759 0.194642
4.08903 6.00297 5.34302 0.010850 -0.118396 -0.097183
0.98297 8.76248 1.83705 -0.062670 -0.017278 -0.017160
3.47753 8.38261 3.50459 -0.039454 -0.010007 0.057221
1.42221 6.37378 7.30827 -0.053995 0.264966 -0.129167
4.02213 5.92252 12.77367 -0.161925 0.029590 0.071271
0.90013 8.76309 9.16244 -0.036365 -0.141533 0.190349
3.41604 8.31348 10.93077 0.046477 0.011032 -0.088898
1.39355 11.26034 0.02912 -0.160442 -0.083396 0.104317
4.06305 10.83224 5.38152 0.075935 0.118534 -0.020119
0.81636 13.64751 1.97826 0.147389 -0.035039 0.017674
3.43235 13.27152 3.62831 0.018667 -0.185472 0.135886
1.44151 11.26303 7.38835 -0.250005 0.043847 0.056855
3.99572 10.76416 12.75640 0.003168 0.044424 0.066196
1.12245 13.69830 9.34086 0.070270 -0.036401 0.043602
3.62346 13.15727 11.03887 -0.017545 -0.103133 0.286052
6.43038 1.36906 0.14541 0.178970 0.212327 -0.001040
8.88317 1.05189 5.54613 -0.023278 0.010932 -0.122472
6.03584 3.98256 1.77359 -0.058441 0.131399 -0.024253
8.43017 3.51189 3.69303 0.155879 0.002719 -0.090604
6.47918 1.47034 7.38118 0.095767 0.126659 -0.085446
8.78704 0.82223 12.99831 0.042922 -0.042844 0.035006
5.87973 3.98447 9.18083 0.007622 0.091878 -0.189345
8.27386 3.51646 11.08014 0.082278 0.134283 -0.168389
6.42033 6.43624 14.54713 0.085134 0.123779 0.122019
8.94480 5.92875 5.52838 0.046299 -0.166725 -0.085893
5.82467 8.82604 1.65445 0.052196 0.039245 -0.108331
8.37791 8.35755 3.68360 0.149719 0.064926 0.046673
6.42634 6.37807 7.22620 0.049838 0.183494 -0.129216
8.96152 5.92567 12.88150 0.105048 -0.055272 0.035444
5.90714 8.77568 9.12665 -0.192910 -0.054000 0.058717
8.31639 8.32743 11.02535 0.018064 0.029745 -0.101773
6.38717 11.30200 -0.05427 0.108596 0.016077 -0.030420
8.84104 10.82098 5.52353 0.162688 0.041221 -0.003163
5.81332 13.70171 1.87775 0.123676 0.116919 -0.022311
8.22112 13.29791 3.75009 -0.130661 -0.123376 -0.053901
6.43955 11.23756 7.32833 0.118631 -0.054779 -0.058368
8.78223 10.77728 12.82901 0.154355 -0.103359 0.100806
5.95971 13.71293 9.17447 0.182190 0.130584 0.044238
8.45201 13.19773 11.02114 -0.076918 -0.204102 0.077394
11.25992 1.36145 0.09667 0.081870 0.123951 0.031344
13.74445 0.88841 5.54979 -0.125415 0.130158 -0.143451
10.95260 3.86268 1.86930 -0.105385 0.058741 -0.096344
13.38327 3.41294 3.74099 -0.057156 -0.012765 -0.205148
11.36363 1.54146 7.38409 0.002582 0.014761 0.049297
13.68330 0.87000 13.01321 0.084918 0.050738 -0.190162
10.77655 4.01947 9.24836 -0.008723 0.094261 -0.084843
13.20275 3.59693 11.08800 0.141173 0.032193 0.008478
11.38629 6.36639 0.04072 0.161459 -0.165936 0.100248
13.72693 5.86469 5.57163 -0.099831 -0.228301 -0.052320
10.82990 8.82950 1.86259 -0.189424 0.042681 -0.072992
13.25029 8.31586 3.70967 0.299647 -0.040875 -0.061488
11.28885 6.42633 7.36210 0.182327 0.061013 -0.056447
13.83355 5.96881 12.91648 0.083436 -0.097110 0.161319
10.76560 8.84361 9.18782 -0.128956 -0.015651 0.003703
13.19839 8.37179 11.04186 0.013191 0.042840 0.029212
11.16397 11.29827 -0.00751 -0.190782 -0.128177 0.133399
13.70083 10.76776 5.56537 0.150024 0.023691 -0.148276
10.56617 13.67711 1.86728 -0.028366 0.011447 -0.106879
13.01511 13.21619 3.74760 -0.080987 -0.114512 0.062394
11.27687 11.27044 7.36652 0.052794 -0.123623 -0.101730
13.76618 10.84480 12.77587 0.154688 -0.101004 0.151224
10.87478 13.73108 9.16129 0.100961 0.217151 0.067308
13.37627 13.26229 11.01068 -0.002415 -0.371754 0.241590
1.08582 0.42754 1.45296 -0.023709 0.030668 -0.041892
3.83771 1.97377 4.22318 0.017551 -0.007425 -0.043311
1.32236 2.84417 0.62591 0.072920 -0.144223 -0.169280
3.81984 4.45685 4.90727 0.023143 0.135468 0.093417
4.52799 3.75152 2.33255 -0.077803 -0.013440 -0.016605
2.07083 3.58930 3.12158 0.170823 -0.100051 0.087172
3.19683 1.40603 6.83960 -0.039340 0.084359 -0.092661
1.71174 0.38154 8.80616 0.039224 0.066803 -0.045910
1.23362 2.79399 8.03742 0.030194 -0.069966 -0.161182
3.78986 4.37695 12.33828 0.019698 0.037407 0.083275
4.42495 3.58747 9.78420 -0.076362 0.071426 -0.023412
1.93508 3.81885 10.51149 0.015196 0.043427 -0.077108
2.93945 0.86767 -0.34421 -0.051201 0.053495 0.056677
0.48154 1.09858 13.55146 0.130817 0.004525 -0.016740
1.43370 5.34152 1.19988 -0.045868 -0.065659 0.075177
3.91361 6.88007 3.96349 -0.053444 0.085861 -0.014788
1.21599 7.82150 0.53848 0.055933 -0.067751 -0.009910
3.72317 9.33640 4.81417 0.012089 -0.043776 0.050196
4.25297 8.85709 2.14636 0.023572 -0.000456 0.049199
1.90861 8.36772 3.11270 -0.032320 0.053296 0.078329
0.55427 5.89260 6.02639 -0.012449 0.014891 -0.122360
1.29346 5.34003 8.54337 -0.082070 -0.160533 0.080730
3.76598 6.81600 11.44226 -0.014221 -0.087646 0.078623
0.81942 7.78608 7.87819 -0.002682 -0.099877 0.006258
3.55472 9.28218 12.23670 0.005735 -0.029805 0.162103
4.36692 8.72555 9.66757 0.086779 -0.031542 -0.009308
1.90214 8.28837 10.35508 -0.117237 0.019238 -0.038825
3.11117 6.32815 14.06944 0.163155 -0.005391 -0.053949
0.65355 6.03731 13.40623 -0.262997 -0.043473 -0.228323
1.31755 10.25976 1.30699 -0.000762 -0.139644 0.159563
3.91566 11.77668 4.05022 -0.011761 0.080492 0.040860
0.86006 12.67950 0.67319 -0.036838 -0.006443 -0.004303
3.71773 14.25823 4.91256 -0.027000 -0.050274 0.038646
4.24453 13.63344 2.28039 -0.073319 0.104990 -0.104557
1.85711 13.29461 3.19971 -0.134701 -0.033268 -0.053726
0.50610 10.88218 6.10203 0.042246 0.045833 0.046672
1.40087 10.19300 8.60836 0.011083 0.122723 -0.054329
4.03454 11.62322 11.35446 0.021580 0.037990 0.015208
0.97849 12.67202 8.09725 -0.024917 -0.095382 0.015444
3.95525 14.00026 12.41177 0.025742 -0.049602 -0.092827
4.43868 13.66027 9.73995 0.107257 0.116805 -0.209913
2.04790 13.23217 10.61078 -0.100140 -0.041955 -0.034781
0.52805 10.73771 13.46622 -0.175466 -0.037496 -0.086286
6.07460 0.52316 1.46963 -0.057134 -0.157538 0.164871
8.51346 1.99357 4.26894 0.025945 -0.056260 -0.050666
6.44041 2.93194 0.60505 0.004738 -0.169293 -0.179508
8.69559 4.41586 5.01115 -0.005813 0.035490 0.055664
9.43514 3.74212 2.43484 -0.127574 0.034997 0.062197
6.96556 3.87191 3.09655 0.009314 -0.093983 0.076316
8.01102 1.29597 6.89098 -0.043142 0.170961 0.049847
5.59490 1.15115 6.04887 -0.010343 -0.134609 -0.062267
6.19160 0.49549 8.63527 -0.001719 -0.311179 0.253325
6.28629 2.95778 7.98810 -0.021634 -0.005002 -0.097121
8.70731 4.40530 12.37233 -0.006852 0.052945 0.071564
9.32730 3.59663 9.82767 -0.148931 -0.001244 0.040427
6.86095 4.06055 10.46039 0.171583 0.014694 0.035001
7.89448 0.88549 -0.35980 -0.071933 0.126887 -0.011606
5.39330 1.17249 13.63016 -0.171099 -0.024080 -0.235889
6.13860 5.45454 1.08648 -0.045827 -0.120986 0.158392
8.82680 6.88630 4.23700 0.035040 0.106454 -0.034880
6.03311 7.94615 0.28568 -0.039523 -0.036288 0.033154
8.47031 9.34120 4.98660 0.048621 -0.115778 -0.031236
9.30312 8.84097 2.43235 0.150381 -0.009289 -0.072415
7.99933 6.25218 6.81915 -0.036841 0.020613 0.159630
5.65859 6.09162 5.81868 0.010700 0.041510 -0.003450
5.91430 5.43435 8.43869 -0.120792 -0.169984 0.117669
8.76223 6.86453 11.56741 -0.035774 -0.031514 -0.059610
6.11368 7.87555 7.78599 0.064467 0.015548 -0.051097
8.36976 9.28854 12.33896 -0.047851 -0.150970 0.024515
9.24924 8.79295 9.77588 0.135471 -0.046487 -0.057951
6.81686 8.30313 10.38661 0.045690 -0.034514 0.126392
7.98263 6.32668 14.11752 -0.024016 0.087101 0.052932
5.56855 6.07292 13.22621 0.015232 -0.127429 -0.104485
6.25228 10.34771 1.25120 0.055981 -0.179465 0.170863
8.57595 11.80188 4.25977 0.004929 0.026402 -0.012666
6.04799 12.79259 0.53641 0.009421 -0.034998 -0.021512
8.59556 14.27387 4.99023 -0.023838 0.045925 0.215575
9.04967 13.67261 2.41676 0.020521 0.076127 0.005868
6.66780 13.33740 3.22508 -0.000491 -0.028513 0.047776
7.98456 11.22197 6.84165 -0.117173 -0.009577 0.184843
5.58957 10.80144 5.99914 0.016466 0.062611 0.079199
6.22120 10.28828 8.62801 -0.006391 0.042911 0.069473
8.67188 11.65055 11.46297 0.005447 0.203339 -0.185508
6.09927 12.73410 7.88128 -0.003975 0.040614 -0.000288
8.79182 14.03063 12.37600 -0.019128 0.028584 -0.000164
9.37293 13.60554 9.75460 0.088443 0.070751 -0.039917
6.93429 13.41137 10.45292 -0.160863 -0.050999 -0.068263
7.88356 11.34332 14.05522 -0.067525 -0.028302 0.093152
5.48803 10.74454 13.42992 0.001367 0.048744 0.052375
10.91106 0.46645 1.40177 -0.016473 -0.080677 -0.001138
13.76623 1.93507 4.28811 -0.034443 -0.115031 -0.015413
11.17681 2.90640 0.57499 0.006638 -0.083186 -0.106345
13.40795 4.35790 5.05533 0.029951 0.284341 0.180837
14.34550 3.85664 2.49780 0.005266 -0.008455 -0.098953
11.87953 3.46692 3.12887 0.163095 -0.162702 0.122926
12.88516 1.40183 6.83724 -0.060718 0.114709 0.060853
10.40430 1.29311 6.08179 0.057314 -0.093297 -0.054976
11.10747 0.52174 8.63236 -0.014969 -0.094493 0.072586
11.20120 3.01324 8.05019 -0.008865 -0.058392 -0.184953
13.57322 4.44311 12.42408 0.068110 0.121912 0.053263
14.21008 3.76157 9.81185 0.120003 0.049866 -0.163928
11.75379 4.08952 10.53408 0.006088 -0.016558 0.019902
12.77242 0.98413 -0.37232 -0.219725 0.107835 0.193027
10.30610 1.15859 13.51490 -0.077176 -0.039367 -0.193770
11.23572 5.36129 1.31416 -0.015950 0.089029 -0.037769
13.53656 6.82404 4.27614 -0.133808 0.066073 -0.136987
10.99735 7.83364 0.59188 -0.040733 0.154360 0.076469
13.42450 9.27559 5.00745 0.085680 -0.012570 0.016721
14.19801 8.69027 2.42917 -0.100366 -0.032907 0.061861
11.74688 8.40736 3.13013 -0.199604 0.047500 -0.001654
12.84426 6.25510 6.89763 0.057469 -0.040921 0.010229
10.47304 6.05304 6.02310 0.078700 -0.022967 -0.032661
10.80472 5.50655 8.60040 -0.026510 -0.063940 0.105000
13.59580 6.90587 11.60947 -0.020864 -0.002625 -0.088670
10.98329 7.94622 7.84445 0.034687 0.093292 0.073629
13.27865 9.36245 12.32695 -0.053931 0.045150 0.175217
14.14789 8.85478 9.82137 0.091381 0.087990 0.033792
11.70111 8.34672 10.42087 -0.048534 0.068901 0.026575
12.91906 6.35531 14.21099 0.059592 -0.008170 -0.107211
10.46864 6.00354 13.48141 -0.132978 -0.053520 -0.148948
11.17767 10.30829 1.29235 0.032180 0.014158 -0.049673
13.42009 11.74678 4.30020 -0.039660 0.014036 0.047490
10.59780 12.73516 0.54943 -0.092792 -0.079371 -0.041409
13.04248 14.24355 4.99346 -0.103403 0.048146 0.011918
14.04809 13.61700 2.57081 -0.148072 0.054440 0.037829
11.53532 13.18671 3.07520 0.018201 -0.048413 -0.038165
12.81028 11.12461 6.86529 -0.067901 -0.012846 0.168299
10.37771 10.88600 6.06135 0.039364 0.011256 -0.009965
11.04672 10.36872 8.69927 -0.034966 -0.076066 0.087347
13.77660 11.71600 11.37688 -0.043302 0.363934 -0.166218
11.03304 12.79827 7.84970 0.022470 -0.025060 -0.089418
13.55887 14.07265 12.41207 0.019069 -0.002655 0.090435
14.33327 13.90020 9.88424 0.213376 0.246010 -0.098924
11.86871 13.36745 10.41227 -0.105052 -0.032003 -0.108026
10.28369 10.75627 13.45375 0.049722 -0.055013 -0.040463
0.70290 0.50640 6.13441 0.063457 -0.137700 -0.033161
3.16241 1.74505 11.69662 -0.275710 -0.018190 -0.228576
3.12269 6.71994 6.73367 0.032984 0.145997 0.094235
3.07641 11.62055 6.70900 0.129710 0.380322 0.104846
2.99121 11.65967 14.01774 0.245803 0.146716 -0.060899
7.97243 1.82598 11.68704 -0.296804 -0.126094 -0.103873
6.73194 8.01272 3.01188 -0.137413 -0.197565 0.191084
12.97854 1.86887 11.62643 -0.156423 -0.266457 -0.076475
12.79308 11.71346 14.05978 -0.365924 0.379583 -0.457285
0.63643 14.19669 6.51700 -0.052808 0.063678 -0.100901
2.10904 1.80467 12.05239 0.180469 -0.000751 -0.171693
3.05019 7.77767 6.41463 0.059351 -0.009337 0.113007
2.85960 12.62106 6.26682 0.148137 -0.232934 0.164677
2.67362 12.58205 13.49404 0.046203 -0.081875 0.101025
6.93910 1.90197 12.09825 0.214837 -0.016637 -0.196794
6.92740 7.01464 2.57573 -0.096646 -0.005262 0.111552
11.90997 1.84604 11.92998 0.086515 -0.038469 -0.151360
12.57236 12.68679 13.56304 0.095778 -0.265614 0.262052
1.35641 0.43341 5.25127 -0.102795 0.056541 -0.029959
3.10074 1.09766 10.80646 0.069859 0.071541 0.003760
3.76974 6.74254 7.62287 -0.024910 -0.035319 0.052639
3.73968 11.86278 7.55633 -0.047396 -0.110331 -0.022424
3.67892 12.03751 0.06234 -0.055286 -0.054158 0.051939
7.85954 1.17948 10.80047 0.039387 0.081013 -0.009534
6.05609 7.79114 3.85042 0.099688 0.092374 0.007377
13.02723 1.26031 10.70914 0.026397 -0.011126 0.025483
13.44704 11.98939 0.15029 0.282495 0.091774 0.418856
-----------------------------------------------------------------------------------
total drift: 0.050033 -0.014339 0.010502
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.7549716287 eV
energy without entropy= -1772.9831837058 energy(sigma->0) = -1772.83104232
d Force = 0.7141519E-02[ 0.117E-05, 0.143E-01] d Energy = 0.7109947E-02 0.316E-04
d Force =-0.2759821E+01[-0.275E+01,-0.277E+01] d Ewald =-0.2759826E+01 0.565E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4721961E-01 (-0.3364885E+01)
number of electron 1151.9999955 magnetization
augmentation part 79.3186358 magnetization
free energy = -0.177280219996E+04 energy without entropy= -0.177302759025E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6466353E-01 (-0.7360467E-01)
number of electron 1151.9999955 magnetization
augmentation part 79.3221782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8441
0.8441
free energy = -0.177286686349E+04 energy without entropy= -0.177308907415E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.4932831E-02 (-0.2384757E-02)
number of electron 1151.9999955 magnetization
augmentation part 79.3192404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0545
1.0545 1.0545
free energy = -0.177286193066E+04 energy without entropy= -0.177308175333E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1829376E-02 (-0.2150704E-02)
number of electron 1151.9999955 magnetization
augmentation part 79.3176453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.1058 0.9685 0.4604
free energy = -0.177286010128E+04 energy without entropy= -0.177307838415E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1405106E-02 (-0.1139006E-02)
number of electron 1151.9999955 magnetization
augmentation part 79.3169081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
2.1387 0.8595 0.8595 0.4615
free energy = -0.177285869618E+04 energy without entropy= -0.177307295166E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2361194E-04 (-0.2278607E-03)
number of electron 1151.9999955 magnetization
augmentation part 79.3176550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
2.1974 0.8979 0.8979 0.5389 0.4727
free energy = -0.177285871979E+04 energy without entropy= -0.177307167818E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.8839712E-04 (-0.4334388E-04)
number of electron 1151.9999955 magnetization
augmentation part 79.3174131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
2.2575 1.1022 1.1022 0.4690 0.6659 0.6659
free energy = -0.177285863139E+04 energy without entropy= -0.177307059260E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.9585769E-04 (-0.8602707E-05)
number of electron 1151.9999955 magnetization
augmentation part 79.3175208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
2.3875 1.6025 1.1360 0.8321 0.8321 0.4923 0.4923
free energy = -0.177285853553E+04 energy without entropy= -0.177306926932E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1050175E-03 (-0.1348995E-04)
number of electron 1151.9999955 magnetization
augmentation part 79.3174524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0869
2.5706 1.6642 1.1736 0.8622 0.8622 0.6219 0.4703 0.4703
free energy = -0.177285843052E+04 energy without entropy= -0.177306709155E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5092795E-04 (-0.1525830E-04)
number of electron 1151.9999955 magnetization
augmentation part 79.3176122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
2.6583 1.6503 1.1533 0.9338 0.9338 0.6513 0.6513 0.4664 0.4595
free energy = -0.177285837959E+04 energy without entropy= -0.177306579131E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 11) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.4652803E-04 (-0.3113425E-05)
number of electron 1151.9999955 magnetization
augmentation part 79.3174804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
2.9898 2.1476 1.3375 1.3375 0.8823 0.7969 0.7969 0.6084 0.4682 0.4682
free energy = -0.177285833306E+04 energy without entropy= -0.177306445734E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 12) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.4730847E-04 (-0.4924583E-05)
number of electron 1151.9999955 magnetization
augmentation part 79.3174139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
4.5283 2.4386 1.3585 1.3585 0.9673 0.9673 0.7511 0.7511 0.5399 0.4730
0.4730
free energy = -0.177285828575E+04 energy without entropy= -0.177306253832E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 13) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1685412E-04 (-0.1220011E-04)
number of electron 1151.9999955 magnetization
augmentation part 79.3175748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
5.9631 2.4961 1.4400 1.4400 1.0680 1.0680 0.7572 0.7572 0.4665 0.4665
0.5624 0.5456
free energy = -0.177285826890E+04 energy without entropy= -0.177306082115E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 14) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1083745E-04 (-0.1323375E-04)
number of electron 1151.9999955 magnetization
augmentation part 79.3176429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
6.0520 2.5004 1.5651 1.5651 1.0168 1.0168 0.7566 0.7566 0.5558 0.5558
0.4662 0.4662 0.1873
free energy = -0.177285827973E+04 energy without entropy= -0.177306041569E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 15) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.4705507E-06 (-0.4288246E-06)
number of electron 1151.9999955 magnetization
augmentation part 79.3176429 magnetization
free energy = -0.177285827926E+04 energy without entropy= -0.177306037960E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7712 2 -87.8448 3 -87.6887 4 -87.6561 5 -87.3256
6 -87.4732 7 -87.5306 8 -87.2068 9 -87.6881 10 -87.2719
11 -87.6517 12 -87.7208 13 -87.0137 14 -87.6284 15 -87.4993
16 -87.7034 17 -87.2751 18 -87.3856 19 -87.7336 20 -87.8401
21 -87.2097 22 -87.3014 23 -87.7037 24 -87.7475 25 -87.6890
26 -87.7298 27 -87.7682 28 -87.6810 29 -87.6785 30 -87.3244
31 -87.6564 32 -87.1573 33 -87.6316 34 -87.5236 35 -87.2456
36 -87.1540 37 -87.7121 38 -87.6345 39 -87.7593 40 -87.6865
41 -87.7493 42 -87.6387 43 -87.7821 44 -87.7048 45 -87.7656
46 -87.6275 47 -87.8478 48 -87.7330 49 -87.6713 50 -87.1195
51 -87.5974 52 -87.5425 53 -87.6881 54 -87.4202 55 -87.5295
56 -87.1617 57 -87.6395 58 -87.5065 59 -87.5562 60 -87.6020
61 -87.5525 62 -87.6154 63 -87.6617 64 -87.6271 65 -87.1499
66 -87.5739 67 -87.5742 68 -87.5668 69 -87.6195 70 -87.2966
71 -87.7690 72 -87.7502 73 -73.6006 74 -73.6037 75 -73.6062
76 -73.5433 77 -73.6099 78 -73.4952 79 -73.5394 80 -73.5090
81 -73.5296 82 -73.5356 83 -73.5756 84 -73.3369 85 -73.6134
86 -73.6966 87 -73.5958 88 -73.5367 89 -73.5473 90 -73.7027
91 -73.5632 92 -73.5707 93 -73.3236 94 -73.3812 95 -73.5523
96 -73.2424 97 -73.5848 98 -73.6033 99 -73.5052 100 -73.5996
101 -73.5031 102 -73.5720 103 -73.4969 104 -73.5388 105 -73.8071
106 -73.6281 107 -73.7739 108 -73.4966 109 -73.5014 110 -73.4414
111 -73.4827 112 -73.6501 113 -73.7411 114 -73.7441 115 -73.4991
116 -73.5770 117 -73.5629 118 -73.6625 119 -73.5280 120 -73.5345
121 -73.6124 122 -73.5129 123 -73.6719 124 -73.6720 125 -73.5807
126 -73.4523 127 -73.4638 128 -73.3497 129 -73.4578 130 -73.7320
131 -73.6674 132 -73.4072 133 -73.4513 134 -73.5300 135 -73.4295
136 -73.6393 137 -73.4641 138 -73.5972 139 -73.5468 140 -73.5963
141 -73.5365 142 -73.5117 143 -73.6032 144 -73.5552 145 -73.5280
146 -73.5556 147 -73.5630 148 -73.7376 149 -73.6196 150 -73.5256
151 -73.6713 152 -73.5545 153 -73.5799 154 -73.6426 155 -73.5549
156 -73.7491 157 -73.4921 158 -73.6668 159 -73.7281 160 -73.5721
161 -73.5214 162 -73.6089 163 -73.3641 164 -73.5186 165 -73.3259
166 -73.5018 167 -73.4281 168 -73.3941 169 -73.5669 170 -73.5762
171 -73.5197 172 -73.4704 173 -73.4416 174 -73.3691 175 -73.5615
176 -73.6284 177 -73.5235 178 -73.4402 179 -73.4776 180 -73.4857
181 -73.5595 182 -73.4733 183 -73.4948 184 -73.4537 185 -73.5001
186 -73.5685 187 -73.5376 188 -73.5488 189 -73.5040 190 -73.5595
191 -73.5242 192 -73.5299 193 -73.4444 194 -73.5004 195 -73.4267
196 -73.3276 197 -73.5704 198 -73.5911 199 -73.4791 200 -73.5572
201 -73.5309 202 -73.5535 203 -73.5835 204 -73.6200 205 -73.6889
206 -73.7545 207 -73.4533 208 -50.8397 209 -50.9413 210 -50.8805
211 -50.9017 212 -50.9133 213 -50.9114 214 -50.7751 215 -50.9851
216 -50.7817 217 -35.0528 218 -35.1614 219 -35.0901 220 -35.2346
221 -35.2517 222 -35.1309 223 -35.0752 224 -35.1603 225 -35.0160
226 -35.0592 227 -35.1162 228 -35.0705 229 -35.0836 230 -35.0482
231 -35.0687 232 -35.0021 233 -35.1317 234 -34.9811
E-fermi : 0.2665 XC(G=0): -8.4320 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2291 2.00000
2 -19.0855 2.00000
3 -19.0553 2.00000
4 -19.0253 2.00000
5 -19.0077 2.00000
6 -18.9782 2.00000
7 -18.9645 2.00000
8 -18.9085 2.00000
9 -18.8868 2.00000
10 -18.8683 2.00000
11 -18.8675 2.00000
12 -18.8456 2.00000
13 -18.8243 2.00000
14 -18.8055 2.00000
15 -18.7968 2.00000
16 -18.7662 2.00000
17 -18.7276 2.00000
18 -18.7220 2.00000
19 -18.7118 2.00000
20 -18.6968 2.00000
21 -18.6629 2.00000
22 -18.6449 2.00000
23 -18.6263 2.00000
24 -18.6101 2.00000
25 -18.5886 2.00000
26 -18.5757 2.00000
27 -18.5401 2.00000
28 -18.4904 2.00000
29 -18.4590 2.00000
30 -18.4307 2.00000
31 -18.4221 2.00000
32 -18.3666 2.00000
33 -18.3610 2.00000
34 -18.3276 2.00000
35 -18.3180 2.00000
36 -18.2764 2.00000
37 -18.2552 2.00000
38 -18.2324 2.00000
39 -18.2003 2.00000
40 -18.1423 2.00000
41 -18.1227 2.00000
42 -18.1097 2.00000
43 -18.0538 2.00000
44 -18.0412 2.00000
45 -17.9959 2.00000
46 -17.9798 2.00000
47 -17.9524 2.00000
48 -17.9223 2.00000
49 -17.9040 2.00000
50 -17.8948 2.00000
51 -17.8538 2.00000
52 -17.8503 2.00000
53 -17.8034 2.00000
54 -17.7923 2.00000
55 -17.7864 2.00000
56 -17.7702 2.00000
57 -17.7618 2.00000
58 -17.7401 2.00000
59 -17.7384 2.00000
60 -17.7090 2.00000
61 -17.6954 2.00000
62 -17.6653 2.00000
63 -17.6527 2.00000
64 -17.6309 2.00000
65 -17.6226 2.00000
66 -17.5930 2.00000
67 -17.5650 2.00000
68 -17.4901 2.00000
69 -17.4687 2.00000
70 -17.4603 2.00000
71 -17.4339 2.00000
72 -17.4054 2.00000
73 -17.3958 2.00000
74 -17.3765 2.00000
75 -17.3695 2.00000
76 -17.3645 2.00000
77 -17.3571 2.00000
78 -17.3427 2.00000
79 -17.3249 2.00000
80 -17.3205 2.00000
81 -17.3125 2.00000
82 -17.3074 2.00000
83 -17.3031 2.00000
84 -17.3011 2.00000
85 -17.2932 2.00000
86 -17.2871 2.00000
87 -17.2823 2.00000
88 -17.2813 2.00000
89 -17.2759 2.00000
90 -17.2711 2.00000
91 -17.2653 2.00000
92 -17.2635 2.00000
93 -17.2522 2.00000
94 -17.2506 2.00000
95 -17.2423 2.00000
96 -17.2399 2.00000
97 -17.2325 2.00000
98 -17.2279 2.00000
99 -17.2253 2.00000
100 -17.2192 2.00000
101 -17.2155 2.00000
102 -17.2094 2.00000
103 -17.2061 2.00000
104 -17.2046 2.00000
105 -17.1937 2.00000
106 -17.1904 2.00000
107 -17.1836 2.00000
108 -17.1781 2.00000
109 -17.1746 2.00000
110 -17.1687 2.00000
111 -17.1589 2.00000
112 -17.1518 2.00000
113 -17.1505 2.00000
114 -17.1488 2.00000
115 -17.1436 2.00000
116 -17.1419 2.00000
117 -17.1388 2.00000
118 -17.1349 2.00000
119 -17.1279 2.00000
120 -17.1263 2.00000
121 -17.1244 2.00000
122 -17.1218 2.00000
123 -17.1172 2.00000
124 -17.1129 2.00000
125 -17.1100 2.00000
126 -17.1090 2.00000
127 -17.0889 2.00000
128 -17.0819 2.00000
129 -17.0765 2.00000
130 -17.0664 2.00000
131 -17.0595 2.00000
132 -17.0498 2.00000
133 -16.9892 2.00000
134 -16.9702 2.00000
135 -16.9589 2.00000
136 -10.5398 2.00000
137 -10.5085 2.00000
138 -10.4922 2.00000
139 -10.4478 2.00000
140 -10.4038 2.00000
141 -10.3979 2.00000
142 -10.3615 2.00000
143 -10.3445 2.00000
144 -10.3383 2.00000
145 -9.2062 2.00000
146 -8.7694 2.00000
147 -8.7263 2.00000
148 -8.6874 2.00000
149 -8.6659 2.00000
150 -8.5638 2.00000
151 -8.5246 2.00000
152 -8.4176 2.00000
153 -8.3797 2.00000
154 -8.3346 2.00000
155 -8.3316 2.00000
156 -8.3082 2.00000
157 -8.2889 2.00000
158 -8.2154 2.00000
159 -8.1805 2.00000
160 -8.1709 2.00000
161 -8.1299 2.00000
162 -8.1091 2.00000
163 -8.0598 2.00000
164 -7.9494 2.00000
165 -7.9148 2.00000
166 -7.8848 2.00000
167 -7.8602 2.00000
168 -7.8481 2.00000
169 -7.8230 2.00000
170 -7.7402 2.00000
171 -7.7157 2.00000
172 -7.6764 2.00000
173 -7.6207 2.00000
174 -7.5595 2.00000
175 -7.4969 2.00000
176 -7.2629 2.00000
177 -7.2280 2.00000
178 -7.2077 2.00000
179 -7.1994 2.00000
180 -7.1548 2.00000
181 -7.1214 2.00000
182 -7.1025 2.00000
183 -7.0532 2.00000
184 -6.9824 2.00000
185 -6.9351 2.00000
186 -6.6576 2.00000
187 -6.6361 2.00000
188 -6.6028 2.00000
189 -6.5508 2.00000
190 -6.4990 2.00000
191 -6.4793 2.00000
192 -6.4574 2.00000
193 -6.4452 2.00000
194 -6.4204 2.00000
195 -6.4096 2.00000
196 -6.3721 2.00000
197 -6.2925 2.00000
198 -6.2656 2.00000
199 -6.2419 2.00000
200 -6.2151 2.00000
201 -6.1760 2.00000
202 -6.1162 2.00000
203 -6.0878 2.00000
204 -6.0571 2.00000
205 -6.0355 2.00000
206 -6.0235 2.00000
207 -5.9752 2.00000
208 -5.9283 2.00000
209 -5.9209 2.00000
210 -5.8915 2.00000
211 -5.7947 2.00000
212 -5.7869 2.00000
213 -5.7081 2.00000
214 -5.6990 2.00000
215 -5.6663 2.00000
216 -5.6255 2.00000
217 -5.4863 2.00000
218 -5.4646 2.00000
219 -5.4387 2.00000
220 -5.3887 2.00000
221 -5.3783 2.00000
222 -5.3747 2.00000
223 -5.3662 2.00000
224 -5.3496 2.00000
225 -5.3418 2.00000
226 -5.3151 2.00000
227 -5.3074 2.00000
228 -5.2877 2.00000
229 -5.2820 2.00000
230 -5.2698 2.00000
231 -5.2570 2.00000
232 -5.2434 2.00000
233 -5.2338 2.00000
234 -5.2300 2.00000
235 -5.2167 2.00000
236 -5.2042 2.00000
237 -5.1896 2.00000
238 -5.1838 2.00000
239 -5.1642 2.00000
240 -5.1555 2.00000
241 -5.1495 2.00000
242 -5.1448 2.00000
243 -5.1383 2.00000
244 -5.1284 2.00000
245 -5.1224 2.00000
246 -5.1186 2.00000
247 -5.1057 2.00000
248 -5.0973 2.00000
249 -5.0863 2.00000
250 -5.0860 2.00000
251 -5.0780 2.00000
252 -5.0710 2.00000
253 -5.0624 2.00000
254 -5.0551 2.00000
255 -5.0504 2.00000
256 -5.0377 2.00000
257 -5.0280 2.00000
258 -5.0249 2.00000
259 -5.0079 2.00000
260 -5.0003 2.00000
261 -4.9847 2.00000
262 -4.9787 2.00000
263 -4.9773 2.00000
264 -4.9590 2.00000
265 -4.9574 2.00000
266 -4.9392 2.00000
267 -4.9342 2.00000
268 -4.9227 2.00000
269 -4.9073 2.00000
270 -4.8988 2.00000
271 -4.8811 2.00000
272 -4.8680 2.00000
273 -4.8608 2.00000
274 -4.8381 2.00000
275 -4.8265 2.00000
276 -4.8220 2.00000
277 -4.7963 2.00000
278 -4.7745 2.00000
279 -4.7364 2.00000
280 -3.7452 2.00000
281 -3.6777 2.00000
282 -3.6402 2.00000
283 -3.6282 2.00000
284 -3.6197 2.00000
285 -3.5551 2.00000
286 -3.5241 2.00000
287 -3.5133 2.00000
288 -3.4998 2.00000
289 -3.4830 2.00000
290 -3.4352 2.00000
291 -3.4162 2.00000
292 -3.3976 2.00000
293 -3.3672 2.00000
294 -3.3524 2.00000
295 -3.3289 2.00000
296 -3.3071 2.00000
297 -3.2324 2.00000
298 -3.0583 2.00000
299 -3.0436 2.00000
300 -3.0332 2.00000
301 -3.0149 2.00000
302 -3.0055 2.00000
303 -2.9829 2.00000
304 -2.9707 2.00000
305 -2.9377 2.00000
306 -2.9359 2.00000
307 -2.9223 2.00000
308 -2.9148 2.00000
309 -2.9056 2.00000
310 -2.8943 2.00000
311 -2.8878 2.00000
312 -2.8767 2.00000
313 -2.8749 2.00000
314 -2.8661 2.00000
315 -2.8513 2.00000
316 -2.8415 2.00000
317 -2.8255 2.00000
318 -2.8089 2.00000
319 -2.8041 2.00000
320 -2.7857 2.00000
321 -2.7699 2.00000
322 -2.7511 2.00000
323 -2.7436 2.00000
324 -2.7370 2.00000
325 -2.7148 2.00000
326 -2.6983 2.00000
327 -2.6886 2.00000
328 -2.6608 2.00000
329 -2.6525 2.00000
330 -2.6464 2.00000
331 -2.6312 2.00000
332 -2.6186 2.00000
333 -2.6004 2.00000
334 -2.5841 2.00000
335 -2.5765 2.00000
336 -2.5599 2.00000
337 -2.5505 2.00000
338 -2.5457 2.00000
339 -2.5225 2.00000
340 -2.5145 2.00000
341 -2.5111 2.00000
342 -2.4965 2.00000
343 -2.4876 2.00000
344 -2.4852 2.00000
345 -2.4774 2.00000
346 -2.4564 2.00000
347 -2.4496 2.00000
348 -2.4427 2.00000
349 -2.4406 2.00000
350 -2.4136 2.00000
351 -2.4092 2.00000
352 -2.3969 2.00000
353 -2.3917 2.00000
354 -2.3834 2.00000
355 -2.3707 2.00000
356 -2.3607 2.00000
357 -2.3468 2.00000
358 -2.3403 2.00000
359 -2.3238 2.00000
360 -2.3130 2.00000
361 -2.3015 2.00000
362 -2.2752 2.00000
363 -2.2741 2.00000
364 -2.2588 2.00000
365 -2.2499 2.00000
366 -2.2405 2.00000
367 -2.2160 2.00000
368 -2.2012 2.00000
369 -2.1843 2.00000
370 -2.1714 2.00000
371 -2.1621 2.00000
372 -2.1411 2.00000
373 -2.1279 2.00000
374 -2.1201 2.00000
375 -2.1181 2.00000
376 -2.1004 2.00000
377 -2.0914 2.00000
378 -2.0841 2.00000
379 -2.0734 2.00000
380 -2.0562 2.00000
381 -2.0496 2.00000
382 -2.0394 2.00000
383 -2.0357 2.00000
384 -2.0318 2.00000
385 -2.0137 2.00000
386 -2.0022 2.00000
387 -2.0010 2.00000
388 -1.9938 2.00000
389 -1.9785 2.00000
390 -1.9736 2.00000
391 -1.9625 2.00000
392 -1.9543 2.00000
393 -1.9403 2.00000
394 -1.9339 2.00000
395 -1.9119 2.00000
396 -1.9036 2.00000
397 -1.8968 2.00000
398 -1.8859 2.00000
399 -1.8786 2.00000
400 -1.8730 2.00000
401 -1.8674 2.00000
402 -1.8541 2.00000
403 -1.8468 2.00000
404 -1.8362 2.00000
405 -1.8259 2.00000
406 -1.8164 2.00000
407 -1.8116 2.00000
408 -1.7967 2.00000
409 -1.7892 2.00000
410 -1.7810 2.00000
411 -1.7720 2.00000
412 -1.7646 2.00000
413 -1.7553 2.00000
414 -1.7449 2.00000
415 -1.7343 2.00000
416 -1.7210 2.00000
417 -1.7095 2.00000
418 -1.7012 2.00000
419 -1.6946 2.00000
420 -1.6906 2.00000
421 -1.6799 2.00000
422 -1.6668 2.00000
423 -1.6627 2.00000
424 -1.6547 2.00000
425 -1.6459 2.00000
426 -1.6343 2.00000
427 -1.6111 2.00000
428 -1.6061 2.00000
429 -1.6011 2.00000
430 -1.5814 2.00000
431 -1.5777 2.00000
432 -1.5711 2.00000
433 -1.5664 2.00000
434 -1.5604 2.00000
435 -1.5601 2.00000
436 -1.5430 2.00000
437 -1.5317 2.00000
438 -1.5138 2.00000
439 -1.5026 2.00000
440 -1.4883 2.00000
441 -1.4752 2.00000
442 -1.4706 2.00000
443 -1.4479 2.00000
444 -1.4383 2.00000
445 -1.4167 2.00000
446 -1.4005 2.00000
447 -1.3967 2.00000
448 -1.3833 2.00000
449 -1.3708 2.00000
450 -1.3699 2.00000
451 -1.3617 2.00000
452 -1.3499 2.00000
453 -1.3410 2.00000
454 -1.3338 2.00000
455 -1.3266 2.00000
456 -1.3109 2.00000
457 -1.3078 2.00000
458 -1.3012 2.00000
459 -1.2842 2.00000
460 -1.2751 2.00000
461 -1.2547 2.00000
462 -1.2467 2.00000
463 -1.2287 2.00000
464 -1.2152 2.00000
465 -1.2132 2.00000
466 -1.2051 2.00000
467 -1.2025 2.00000
468 -1.1823 2.00000
469 -1.1744 2.00000
470 -1.1682 2.00000
471 -1.1463 2.00000
472 -1.1269 2.00000
473 -1.1207 2.00000
474 -1.1047 2.00000
475 -1.0835 2.00000
476 -1.0797 2.00000
477 -1.0673 2.00000
478 -1.0484 2.00000
479 -1.0334 2.00000
480 -1.0159 2.00000
481 -1.0037 2.00000
482 -0.9977 2.00000
483 -0.9868 2.00000
484 -0.9613 2.00000
485 -0.9571 2.00000
486 -0.9404 2.00000
487 -0.9304 2.00000
488 -0.9209 2.00000
489 -0.9095 2.00000
490 -0.8996 2.00000
491 -0.8909 2.00000
492 -0.8797 2.00000
493 -0.8707 2.00000
494 -0.8615 2.00000
495 -0.8474 2.00000
496 -0.8426 2.00000
497 -0.8299 2.00000
498 -0.8183 2.00000
499 -0.8101 2.00000
500 -0.8072 2.00000
501 -0.7930 2.00000
502 -0.7858 2.00000
503 -0.7783 2.00000
504 -0.7657 2.00000
505 -0.7466 2.00000
506 -0.7334 2.00000
507 -0.7303 2.00000
508 -0.7175 2.00000
509 -0.7123 2.00000
510 -0.7059 2.00000
511 -0.7014 2.00000
512 -0.6963 2.00000
513 -0.6860 2.00000
514 -0.6767 2.00000
515 -0.6615 2.00000
516 -0.6582 2.00000
517 -0.6425 2.00000
518 -0.6312 2.00000
519 -0.6219 2.00000
520 -0.6066 2.00000
521 -0.5971 2.00000
522 -0.5897 2.00000
523 -0.5821 2.00000
524 -0.5762 2.00000
525 -0.5718 2.00000
526 -0.5602 2.00000
527 -0.5485 2.00000
528 -0.5309 2.00000
529 -0.5264 2.00000
530 -0.5117 2.00000
531 -0.4994 2.00000
532 -0.4841 2.00000
533 -0.4705 2.00000
534 -0.4470 2.00001
535 -0.4399 2.00001
536 -0.4308 2.00001
537 -0.4231 2.00001
538 -0.4187 2.00001
539 -0.4041 2.00002
540 -0.3847 2.00004
541 -0.3754 2.00006
542 -0.3723 2.00006
543 -0.3588 2.00009
544 -0.3454 2.00013
545 -0.3343 2.00018
546 -0.3209 2.00026
547 -0.3165 2.00030
548 -0.3112 2.00034
549 -0.2961 2.00051
550 -0.2873 2.00064
551 -0.2728 2.00092
552 -0.2630 2.00117
553 -0.2382 2.00208
554 -0.2318 2.00241
555 -0.2245 2.00283
556 -0.2172 2.00331
557 -0.2005 2.00470
558 -0.1726 2.00810
559 -0.1667 2.00902
560 -0.1324 2.01627
561 -0.1256 2.01813
562 -0.1120 2.02228
563 -0.0986 2.02696
564 -0.0889 2.03067
565 -0.0701 2.03860
566 -0.0488 2.04831
567 -0.0356 2.05438
568 0.0157 2.07067
569 0.0339 2.06962
570 0.0695 2.04695
571 0.0733 2.04243
572 0.0891 2.01809
573 0.1007 1.99418
574 0.1263 1.92043
575 0.1376 1.87778
576 0.1791 1.66701
577 5.6909 0.00000
578 6.6803 0.00000
579 6.7147 0.00000
580 6.7325 0.00000
581 6.7603 0.00000
582 6.8306 0.00000
583 6.8678 0.00000
584 7.3145 0.00000
585 7.3840 0.00000
586 7.4200 0.00000
587 7.4545 0.00000
588 7.4736 0.00000
589 7.4808 0.00000
590 7.5081 0.00000
591 7.5202 0.00000
592 7.5336 0.00000
593 7.5726 0.00000
594 7.6135 0.00000
595 7.6405 0.00000
596 7.9185 0.00000
597 7.9501 0.00000
598 7.9749 0.00000
599 8.0080 0.00000
600 8.0418 0.00000
601 8.0669 0.00000
602 8.0727 0.00000
603 8.1319 0.00000
604 8.1572 0.00000
605 8.1792 0.00000
606 8.2183 0.00000
607 8.2303 0.00000
608 8.2647 0.00000
609 8.3149 0.00000
610 8.3256 0.00000
611 8.3575 0.00000
612 8.3774 0.00000
613 8.4001 0.00000
614 8.4142 0.00000
615 8.4419 0.00000
616 8.4622 0.00000
617 8.4850 0.00000
618 8.5338 0.00000
619 8.5709 0.00000
620 8.5895 0.00000
621 8.5935 0.00000
622 8.6314 0.00000
623 8.6546 0.00000
624 8.6616 0.00000
625 8.6845 0.00000
626 8.7048 0.00000
627 8.7414 0.00000
628 8.7518 0.00000
629 8.7676 0.00000
630 8.7762 0.00000
631 8.7949 0.00000
632 8.8098 0.00000
633 8.8398 0.00000
634 8.8741 0.00000
635 8.9073 0.00000
636 8.9272 0.00000
637 8.9412 0.00000
638 8.9599 0.00000
639 8.9989 0.00000
640 9.0036 0.00000
641 9.0257 0.00000
642 9.0304 0.00000
643 9.0546 0.00000
644 9.0677 0.00000
645 9.0822 0.00000
646 9.0983 0.00000
647 9.1150 0.00000
648 9.1296 0.00000
649 9.1364 0.00000
650 9.1531 0.00000
651 9.1951 0.00000
652 9.2062 0.00000
653 9.2161 0.00000
654 9.2271 0.00000
655 9.2449 0.00000
656 9.2596 0.00000
657 9.2746 0.00000
658 9.2864 0.00000
659 9.3130 0.00000
660 9.3231 0.00000
661 9.3277 0.00000
662 9.3501 0.00000
663 9.3672 0.00000
664 9.3687 0.00000
665 9.3766 0.00000
666 9.4057 0.00000
667 9.4222 0.00000
668 9.4347 0.00000
669 9.4483 0.00000
670 9.4564 0.00000
671 9.4789 0.00000
672 9.4961 0.00000
673 9.5095 0.00000
674 9.5255 0.00000
675 9.5379 0.00000
676 9.5434 0.00000
677 9.5633 0.00000
678 9.5807 0.00000
679 9.5999 0.00000
680 9.6036 0.00000
681 9.6159 0.00000
682 9.6324 0.00000
683 9.6403 0.00000
684 9.6497 0.00000
685 9.6762 0.00000
686 9.6847 0.00000
687 9.7026 0.00000
688 9.7140 0.00000
689 9.7181 0.00000
690 9.7321 0.00000
691 9.7456 0.00000
692 9.7540 0.00000
693 9.7633 0.00000
694 9.7805 0.00000
695 9.7964 0.00000
696 9.8198 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.907 26.382 0.001 -0.003 0.000 0.002 -0.005 0.001
26.382 36.818 0.001 -0.004 0.001 0.003 -0.007 0.001
0.001 0.001 4.237 -0.000 0.000 7.899 -0.001 0.000
-0.003 -0.004 -0.000 4.237 -0.000 -0.001 7.900 -0.000
0.000 0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
0.002 0.003 7.899 -0.001 0.000 14.739 -0.001 0.001
-0.005 -0.007 -0.001 7.900 -0.000 -0.001 14.739 -0.001
0.001 0.001 0.000 -0.000 7.898 0.001 -0.001 14.737
total augmentation occupancy for first ion, spin component: 1
13.209 -6.990 0.083 0.262 0.091 -0.030 -0.106 -0.036
-6.990 3.830 -0.062 -0.148 -0.062 0.020 0.059 0.022
0.083 -0.062 6.026 0.019 -0.322 -1.983 -0.005 0.125
0.262 -0.148 0.019 6.470 -0.113 -0.005 -2.162 0.039
0.091 -0.062 -0.322 -0.113 5.717 0.125 0.039 -1.865
-0.030 0.020 -1.983 -0.005 0.125 0.673 0.002 -0.047
-0.106 0.059 -0.005 -2.162 0.039 0.002 0.742 -0.014
-0.036 0.022 0.125 0.039 -1.865 -0.047 -0.014 0.628
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13826.98787-13480.94985-11089.95705 176.51014 352.79599 157.08552
Hartree 9403.81506 9518.56596 10074.26289 83.17888 169.41033 64.86262
E(xc) -5309.45467 -5308.84791 -5306.09832 0.16542 0.32547 0.17377
Local -12402.24966-12821.30627-15558.26238 -253.78483 -496.24692 -207.12421
n-local -1145.74867 -1146.79579 -1056.86278 2.80808 3.18458 1.14536
augment 587.69942 586.40870 566.87787 -0.54650 -1.71794 -0.98609
Kinetic 21254.81246 21210.04840 20847.49726 -6.78409 -40.33699 -22.13697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4679385 -14.2307619 -93.8965082 1.5471038 -12.5854679 -6.9799820
in kB -4.7492294 -7.1383177 -47.0995940 0.7760455 -6.3130189 -3.5012412
external PRESSURE = -19.6623804 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.177E+00 -.213E+02 0.139E+02 0.850E-01 0.209E+02 -.126E+02 0.640E-01 0.409E+00 -.141E+01 0.640E-03 0.576E-05 0.272E-03
0.105E+02 -.231E+01 -.457E+01 -.104E+02 0.432E+01 0.493E+01 -.265E-01 -.202E+01 -.457E+00 0.109E-02 0.255E-04 0.790E-05
0.115E+02 -.293E+01 0.716E+01 -.106E+02 0.284E+01 -.633E+01 -.105E+01 -.139E-01 -.673E+00 -.220E-04 -.903E-03 0.206E-03
0.817E+01 -.990E+00 -.716E+01 -.911E+01 0.116E+01 0.735E+01 0.915E+00 -.258E+00 -.156E+00 0.102E-02 -.809E-03 0.934E-05
0.409E+02 -.144E+02 0.418E+02 -.430E+02 0.116E+02 -.445E+02 0.205E+01 0.271E+01 0.265E+01 0.826E-03 -.569E-03 -.732E-03
0.366E+01 -.506E+02 0.412E+02 -.637E+01 0.535E+02 -.445E+02 0.287E+01 -.311E+01 0.313E+01 0.400E-03 -.839E-04 0.554E-03
0.108E+02 0.127E+02 0.141E+02 -.947E+01 -.116E+02 -.125E+02 -.135E+01 -.101E+01 -.160E+01 0.216E-03 0.424E-03 -.930E-04
-.120E+02 0.532E+02 -.215E+02 0.991E+01 -.566E+02 0.231E+02 0.196E+01 0.340E+01 -.165E+01 0.111E-03 -.160E-03 0.447E-03
-.605E+01 0.702E+01 -.215E+01 0.458E+01 -.694E+01 0.153E+01 0.152E+01 -.148E-02 0.609E+00 -.328E-03 -.814E-03 -.485E-03
0.562E+02 0.283E+01 -.469E+02 -.575E+02 -.138E+01 0.496E+02 0.135E+01 -.146E+01 -.273E+01 0.372E-03 -.798E-03 -.534E-03
0.146E+02 0.241E-01 0.303E+01 -.137E+02 0.704E-01 -.275E+01 -.877E+00 -.159E+00 -.188E+00 -.101E-02 -.735E-03 0.259E-03
0.759E+01 -.288E+01 -.750E+01 -.857E+01 0.214E+01 0.660E+01 0.950E+00 0.772E+00 0.959E+00 0.513E-03 -.882E-03 0.393E-03
-.644E+02 0.116E+02 0.243E+02 0.669E+02 -.108E+02 -.255E+02 -.247E+01 -.562E+00 0.113E+01 -.676E-03 0.686E-04 -.186E-03
0.137E+02 0.138E+02 -.400E+01 -.128E+02 -.142E+02 0.347E+01 -.934E+00 0.519E+00 0.540E+00 0.774E-03 -.483E-03 0.446E-03
-.193E+01 0.215E+01 0.630E+00 0.217E+01 -.233E+01 -.145E+01 -.284E+00 0.226E-01 0.824E+00 -.101E-02 0.455E-03 -.249E-04
0.109E+02 -.413E+01 -.296E+01 -.110E+02 0.304E+01 0.272E+01 0.108E+00 0.117E+01 0.259E+00 -.912E-04 0.459E-03 0.157E-03
-.407E+02 0.123E+02 0.197E+02 0.451E+02 -.116E+02 -.213E+02 -.444E+01 -.713E+00 0.149E+01 -.477E-03 0.454E-03 -.134E-02
0.391E+02 0.730E+01 -.417E+02 -.418E+02 -.419E+01 0.444E+02 0.275E+01 -.299E+01 -.259E+01 0.791E-03 0.906E-03 0.119E-02
-.548E+01 0.790E+01 -.103E+02 0.420E+01 -.696E+01 0.939E+01 0.120E+01 -.948E+00 0.903E+00 -.447E-03 0.106E-02 0.125E-03
0.257E+02 -.382E+01 -.146E+02 -.239E+02 0.236E+01 0.126E+02 -.187E+01 0.141E+01 0.217E+01 0.535E-03 0.147E-02 0.965E-03
-.441E+02 0.986E+01 0.275E+02 0.489E+02 -.910E+01 -.286E+02 -.487E+01 -.705E+00 0.104E+01 -.466E-03 0.422E-03 0.302E-03
0.450E+02 0.833E+01 -.431E+02 -.469E+02 -.515E+01 0.450E+02 0.184E+01 -.301E+01 -.181E+01 0.355E-03 0.395E-03 -.902E-03
0.254E+00 -.571E+01 -.579E+00 -.952E+00 0.638E+01 -.313E+00 0.719E+00 -.687E+00 0.798E+00 0.397E-04 -.548E-03 -.237E-03
0.114E+02 -.103E+02 -.495E+01 -.102E+02 0.847E+01 0.415E+01 -.127E+01 0.173E+01 0.888E+00 0.820E-03 0.198E-03 -.635E-03
0.413E+01 -.270E+02 0.182E+02 -.335E+01 0.258E+02 -.168E+02 -.692E+00 0.125E+01 -.144E+01 -.145E-03 0.708E-03 0.214E-03
-.167E+02 -.143E+01 0.246E+01 0.154E+02 0.188E+01 -.158E+01 0.136E+01 -.413E+00 -.849E+00 -.266E-03 -.501E-03 0.741E-03
0.554E+01 -.102E+01 0.154E+02 -.538E+01 0.431E+00 -.147E+02 -.270E+00 0.646E+00 -.771E+00 0.153E-04 -.598E-03 -.382E-03
-.299E+01 0.705E+01 0.617E+01 0.310E+01 -.634E+01 -.574E+01 0.955E-02 -.775E+00 -.331E+00 -.308E-03 -.661E-03 0.521E-03
0.919E+01 -.135E+02 -.324E+01 -.782E+01 0.131E+02 0.370E+01 -.135E+01 0.541E+00 -.451E+00 0.300E-03 -.123E-02 -.618E-03
-.140E+01 -.533E+02 0.519E+02 -.154E+01 0.552E+02 -.543E+02 0.296E+01 -.192E+01 0.239E+01 -.293E-03 0.200E-03 -.224E-03
0.155E+02 0.655E+01 -.187E+01 -.143E+02 -.668E+01 0.269E+01 -.117E+01 0.176E+00 -.975E+00 0.958E-03 -.588E-03 -.142E-03
-.438E+01 0.598E+02 -.242E+02 0.329E+01 -.634E+02 0.255E+02 0.106E+01 0.366E+01 -.142E+01 -.227E-04 0.284E-03 0.417E-03
-.787E+01 0.626E+01 -.614E+01 0.723E+01 -.600E+01 0.499E+01 0.730E+00 -.217E+00 0.119E+01 0.895E-03 -.916E-03 -.163E-03
0.860E+01 0.462E+01 -.396E+01 -.674E+01 -.460E+01 0.273E+01 -.178E+01 0.795E-02 0.125E+01 0.420E-03 -.339E-03 -.841E-04
-.250E+02 0.622E+01 -.374E+02 0.276E+02 -.837E+01 0.407E+02 -.249E+01 0.205E+01 -.324E+01 0.763E-03 -.123E-02 -.789E-04
0.444E+02 -.128E+02 0.263E+02 -.484E+02 0.110E+02 -.279E+02 0.406E+01 0.176E+01 0.150E+01 0.963E-03 -.200E-04 -.142E-03
-.418E+01 0.121E+02 -.525E+01 0.319E+01 -.119E+02 0.449E+01 0.106E+01 -.262E+00 0.692E+00 0.542E-03 -.368E-03 -.206E-04
-.953E+01 0.112E+02 -.584E+01 0.919E+01 -.119E+02 0.587E+01 0.378E+00 0.617E+00 -.674E-01 0.168E-03 0.117E-03 0.394E-03
0.847E+01 0.188E+01 -.984E+00 -.820E+01 -.169E+01 0.786E+00 -.376E+00 -.263E+00 0.275E+00 0.108E-02 0.970E-03 0.784E-04
0.198E+01 0.741E+01 -.292E+01 -.132E+01 -.742E+01 0.275E+01 -.600E+00 0.605E-01 0.985E-01 0.110E-02 0.275E-03 -.141E-03
0.650E+01 -.412E+01 -.304E+01 -.558E+01 0.254E+01 0.305E+01 -.934E+00 0.157E+01 -.369E-01 0.323E-03 -.318E-04 -.950E-03
-.818E+01 0.592E+01 0.922E+01 0.751E+01 -.591E+01 -.877E+01 0.762E+00 0.966E-01 -.371E+00 0.454E-03 0.927E-03 0.146E-02
-.766E+01 0.113E+02 0.546E+00 0.610E+01 -.929E+01 -.163E+00 0.164E+01 -.196E+01 -.452E+00 0.741E-04 0.169E-02 0.630E-03
0.144E+02 -.214E+00 -.153E+02 -.123E+02 -.133E+00 0.138E+02 -.220E+01 0.269E+00 0.153E+01 0.291E-03 0.826E-03 0.161E-02
0.132E+02 -.240E+01 0.328E+01 -.118E+02 0.198E+01 -.327E+01 -.123E+01 0.432E+00 -.936E-01 0.100E-02 0.150E-02 0.371E-03
-.119E+02 0.796E+01 -.161E+01 0.120E+02 -.820E+01 0.179E+01 0.591E-01 0.234E+00 -.196E+00 0.754E-03 -.430E-03 -.143E-02
-.780E+01 -.258E+01 -.148E+01 0.692E+01 0.373E+01 0.125E+01 0.104E+01 -.115E+01 0.243E+00 0.706E-03 -.244E-03 -.869E-03
0.240E+01 -.126E+02 0.142E+01 -.112E+01 0.120E+02 -.102E+01 -.139E+01 0.507E+00 -.392E+00 0.126E-03 -.828E-04 -.154E-02
-.417E+01 -.170E+02 0.127E+02 0.472E+01 0.171E+02 -.119E+02 -.565E+00 -.178E-01 -.827E+00 -.112E-04 0.413E-03 0.189E-03
-.603E+02 -.707E+01 -.214E+02 0.638E+02 0.587E+01 0.230E+02 -.354E+01 0.121E+01 -.165E+01 -.795E-03 -.869E-04 -.404E-03
-.226E+01 -.752E+01 0.860E+01 0.278E+01 0.696E+01 -.833E+01 -.589E+00 0.516E+00 -.277E+00 0.325E-03 0.925E-04 -.349E-03
-.156E+02 0.621E+01 0.150E+01 0.149E+02 -.616E+01 -.843E+00 0.778E+00 -.132E-01 -.563E+00 -.213E-03 -.297E-04 0.485E-03
-.308E+01 -.671E+01 -.382E+01 0.448E+01 0.667E+01 0.399E+01 -.143E+01 0.244E-01 -.995E-01 -.114E-02 -.102E-02 -.313E-03
-.637E+01 -.598E+02 0.461E+02 0.372E+01 0.615E+02 -.482E+02 0.276E+01 -.164E+01 0.201E+01 -.581E-03 -.300E-03 0.161E-03
0.392E+01 0.151E+02 -.357E+01 -.319E+01 -.148E+02 0.448E+01 -.774E+00 -.261E+00 -.988E+00 -.216E-03 0.647E-03 0.434E-03
-.178E+02 0.570E+02 -.206E+02 0.162E+02 -.606E+02 0.219E+02 0.167E+01 0.354E+01 -.134E+01 -.153E-02 0.351E-03 0.464E-03
-.849E+01 0.642E+01 -.264E+01 0.793E+01 -.586E+01 0.238E+01 0.718E+00 -.567E+00 0.324E+00 -.518E-03 0.423E-03 -.314E-03
-.677E+01 0.668E+01 -.283E+01 0.840E+01 -.759E+01 0.217E+01 -.170E+01 0.819E+00 0.620E+00 -.300E-03 -.121E-03 -.897E-03
-.763E+00 -.129E+01 0.740E+01 0.799E+00 0.134E+01 -.729E+01 -.109E+00 0.340E-01 -.880E-01 0.373E-03 -.769E-03 -.204E-03
-.127E+02 0.316E+01 0.814E+01 0.119E+02 -.336E+01 -.769E+01 0.863E+00 0.192E+00 -.463E+00 -.129E-02 -.644E-03 0.381E-03
-.242E+02 0.182E+01 -.948E+01 0.224E+02 -.236E+01 0.838E+01 0.194E+01 0.490E+00 0.109E+01 -.426E-03 0.551E-03 0.694E-03
-.186E+01 0.463E+01 -.479E+01 0.232E+01 -.574E+01 0.479E+01 -.423E+00 0.124E+01 -.229E-01 -.146E-02 0.448E-03 0.171E-03
-.242E+01 -.266E+00 -.463E+01 0.257E+01 0.492E+00 0.463E+01 -.236E+00 -.255E+00 0.425E-01 -.407E-04 0.810E-03 0.207E-03
-.158E+01 0.809E+01 -.943E+01 0.190E+01 -.755E+01 0.927E+01 -.266E+00 -.504E+00 0.163E+00 -.127E-02 0.598E-03 0.169E-03
-.506E+02 0.157E+02 0.183E+02 0.553E+02 -.141E+02 -.198E+02 -.496E+01 -.176E+01 0.157E+01 0.375E-03 -.870E-03 -.527E-03
-.191E+02 0.336E+01 0.573E+01 0.186E+02 -.326E+01 -.532E+01 0.548E+00 -.344E-01 -.454E+00 -.121E-02 0.173E-03 0.725E-03
-.167E+02 -.197E+01 -.263E+01 0.156E+02 0.182E+01 0.214E+01 0.110E+01 0.147E-01 0.367E+00 0.235E-04 0.491E-03 0.652E-03
0.357E+01 0.862E+00 -.312E+01 -.215E+01 -.121E+00 0.359E+01 -.153E+01 -.844E+00 -.405E+00 -.591E-03 0.171E-03 0.813E-03
0.456E+00 -.415E+01 -.533E+00 0.700E+00 0.432E+01 0.701E+00 -.111E+01 -.299E+00 -.243E+00 -.738E-03 0.513E-03 0.720E-03
0.223E+02 -.274E+00 -.362E+02 -.249E+02 0.207E+01 0.396E+02 0.281E+01 -.176E+01 -.335E+01 -.914E-03 -.401E-03 -.684E-03
-.907E+01 -.124E+02 -.796E+01 0.821E+01 0.125E+02 0.695E+01 0.989E+00 0.258E-01 0.940E+00 -.102E-02 -.108E-02 -.925E-03
0.120E+02 0.356E+01 0.480E+01 -.102E+02 -.302E+01 -.486E+01 -.179E+01 -.772E+00 0.172E+00 -.775E-03 -.396E-03 -.747E-04
0.136E+02 -.678E+02 -.709E+02 -.160E+02 0.813E+02 0.876E+02 0.238E+01 -.136E+02 -.167E+02 0.102E-02 0.236E-02 0.637E-03
0.160E+02 0.239E+02 0.520E+02 -.158E+02 -.353E+02 -.672E+02 -.230E+00 0.115E+02 0.151E+02 0.738E-03 0.118E-02 -.137E-02
-.407E+01 -.514E+02 0.813E+02 0.574E+01 0.626E+02 -.964E+02 -.162E+01 -.111E+02 0.150E+02 -.105E-03 0.203E-02 0.275E-02
0.380E+02 0.336E+02 -.105E+03 -.389E+02 -.448E+02 0.123E+03 0.870E+00 0.112E+02 -.174E+02 0.322E-03 -.322E-02 -.265E-02
0.591E+02 -.172E+01 0.769E+02 -.715E+02 0.289E+01 -.920E+02 0.124E+02 -.116E+01 0.151E+02 0.700E-03 -.978E-03 -.560E-03
0.538E+02 0.124E+02 -.787E+02 -.664E+02 -.161E+02 0.945E+02 0.126E+02 0.370E+01 -.158E+02 -.455E-03 -.147E-03 -.127E-02
-.530E+01 -.652E+02 -.592E+02 0.173E+02 0.748E+02 0.741E+02 -.120E+02 -.949E+01 -.149E+02 0.297E-02 -.155E-02 -.101E-02
-.293E+02 -.690E+02 -.437E+02 0.419E+02 0.799E+02 0.579E+02 -.126E+02 -.110E+02 -.142E+02 0.519E-03 -.153E-02 -.187E-03
0.259E+02 -.255E+02 0.781E+02 -.301E+02 0.328E+02 -.904E+02 0.419E+01 -.734E+01 0.122E+02 0.795E-03 -.325E-03 -.684E-03
-.202E+01 0.937E+02 -.763E+02 0.483E+01 -.107E+03 0.932E+02 -.281E+01 0.136E+02 -.168E+02 0.113E-02 0.868E-03 0.249E-02
0.488E+02 0.369E+02 0.449E+02 -.591E+02 -.423E+02 -.578E+02 0.103E+02 0.551E+01 0.128E+02 0.144E-02 -.143E-02 -.197E-03
0.380E+02 -.845E+01 -.734E+02 -.481E+02 0.147E+02 0.898E+02 0.103E+02 -.627E+01 -.164E+02 0.473E-03 -.563E-03 0.245E-02
-.405E+02 -.840E+01 -.443E+02 0.519E+02 0.114E+01 0.609E+02 -.115E+02 0.734E+01 -.165E+02 -.646E-04 0.193E-02 0.250E-02
-.238E+02 -.377E+02 0.914E+02 0.348E+02 0.379E+02 -.106E+03 -.110E+02 -.248E+00 0.147E+02 -.181E-03 0.912E-03 0.178E-02
-.654E+01 -.238E+02 -.499E+02 0.954E+01 0.335E+02 0.625E+02 -.299E+01 -.962E+01 -.126E+02 0.681E-03 -.926E-03 -.376E-03
0.150E+02 0.630E+02 0.562E+02 -.103E+02 -.769E+02 -.735E+02 -.478E+01 0.140E+02 0.172E+02 0.345E-03 -.251E-02 -.952E-03
0.195E+02 -.398E+02 0.663E+02 -.225E+02 0.510E+02 -.814E+02 0.307E+01 -.112E+02 0.151E+02 -.171E-02 -.249E-02 -.186E-02
0.322E+02 0.201E+02 -.832E+02 -.338E+02 -.306E+02 0.973E+02 0.169E+01 0.105E+02 -.141E+02 -.125E-03 -.178E-03 0.102E-02
0.459E+02 -.421E+02 0.771E+02 -.602E+02 0.520E+02 -.946E+02 0.143E+02 -.985E+01 0.176E+02 -.178E-03 -.174E-02 -.135E-03
0.598E+02 0.353E+02 -.906E+02 -.740E+02 -.434E+02 0.109E+03 0.142E+02 0.820E+01 -.181E+02 -.118E-02 -.229E-02 -.179E-02
-.967E+02 0.519E+02 0.715E+02 0.112E+03 -.609E+02 -.885E+02 -.149E+02 0.897E+01 0.168E+02 -.105E-02 -.115E-02 -.751E-03
-.302E+02 -.179E+02 -.257E+02 0.341E+02 0.272E+02 0.378E+02 -.406E+01 -.946E+01 -.120E+02 0.271E-03 0.790E-03 0.979E-03
0.720E+01 0.565E+02 0.711E+02 -.534E+01 -.694E+02 -.880E+02 -.187E+01 0.128E+02 0.169E+02 0.106E-02 -.498E-03 0.113E-02
0.323E+02 -.200E+02 0.729E+02 -.459E+02 0.273E+02 -.883E+02 0.135E+02 -.722E+01 0.154E+02 -.118E-02 0.174E-02 0.124E-03
0.507E+02 0.259E+02 -.892E+02 -.570E+02 -.366E+02 0.105E+03 0.630E+01 0.105E+02 -.155E+02 -.284E-03 -.765E-03 -.148E-02
0.586E+02 -.255E+02 0.713E+02 -.709E+02 0.329E+02 -.859E+02 0.124E+02 -.740E+01 0.146E+02 0.999E-03 0.159E-02 -.206E-05
0.442E+02 0.438E+02 -.600E+02 -.553E+02 -.541E+02 0.727E+02 0.112E+02 0.103E+02 -.126E+02 -.465E-03 -.189E-03 0.114E-02
-.280E+02 -.156E+02 -.644E+02 0.405E+02 0.232E+02 0.783E+02 -.125E+02 -.765E+01 -.138E+02 -.844E-03 -.978E-03 0.157E-02
-.413E+02 0.328E+02 0.683E+02 0.538E+02 -.380E+02 -.850E+02 -.126E+02 0.527E+01 0.167E+02 0.420E-04 -.272E-05 0.198E-02
-.211E+02 -.407E+02 -.471E+02 0.266E+02 0.517E+02 0.620E+02 -.542E+01 -.111E+02 -.148E+02 -.781E-03 -.742E-03 -.464E-03
-.484E+01 0.656E+02 0.511E+02 0.119E+02 -.779E+02 -.688E+02 -.709E+01 0.123E+02 0.176E+02 0.482E-03 0.119E-02 0.140E-02
0.299E+02 -.105E+02 0.600E+02 -.386E+02 0.181E+02 -.741E+02 0.865E+01 -.766E+01 0.141E+02 -.220E-03 0.142E-02 -.858E-03
0.148E+02 0.249E+02 -.651E+02 -.154E+02 -.348E+02 0.780E+02 0.571E+00 0.990E+01 -.129E+02 0.203E-02 0.197E-02 0.874E-03
0.719E+02 -.260E+02 0.769E+02 -.872E+02 0.324E+02 -.968E+02 0.152E+02 -.634E+01 0.198E+02 0.506E-03 0.265E-02 0.132E-02
0.530E+02 0.349E+02 -.781E+02 -.642E+02 -.415E+02 0.936E+02 0.113E+02 0.658E+01 -.154E+02 0.102E-02 0.225E-02 0.125E-02
-.815E+02 0.248E+02 0.698E+02 0.951E+02 -.299E+02 -.844E+02 -.135E+02 0.518E+01 0.147E+02 -.127E-02 -.442E-03 0.667E-03
-.532E+02 -.335E+02 -.322E+02 0.631E+02 0.418E+02 0.455E+02 -.990E+01 -.833E+01 -.133E+02 -.695E-03 0.341E-03 0.738E-03
-.208E+02 0.641E+02 0.767E+02 0.299E+02 -.797E+02 -.967E+02 -.908E+01 0.155E+02 0.200E+02 0.649E-03 0.535E-03 -.140E-02
0.446E+02 -.137E+02 0.564E+02 -.567E+02 0.192E+02 -.675E+02 0.120E+02 -.546E+01 0.111E+02 -.176E-03 -.196E-03 -.112E-02
-.308E+02 -.230E+01 -.530E+02 0.388E+02 -.918E+01 0.674E+02 -.803E+01 0.116E+02 -.144E+02 0.110E-02 0.114E-02 0.326E-03
0.490E+02 -.503E+02 0.628E+02 -.633E+02 0.598E+02 -.784E+02 0.144E+02 -.934E+01 0.155E+02 0.172E-02 -.455E-03 -.144E-02
0.604E+02 0.342E+02 -.741E+02 -.735E+02 -.424E+02 0.905E+02 0.130E+02 0.813E+01 -.164E+02 0.750E-03 0.159E-03 -.540E-04
-.468E+02 0.633E+02 0.478E+02 0.588E+02 -.754E+02 -.597E+02 -.123E+02 0.120E+02 0.119E+02 -.816E-03 -.673E-03 -.110E-02
0.121E+02 -.772E+02 -.776E+02 -.142E+02 0.915E+02 0.973E+02 0.208E+01 -.144E+02 -.196E+02 -.563E-03 0.285E-02 0.853E-03
0.170E+02 0.355E+02 0.649E+02 -.227E+02 -.479E+02 -.795E+02 0.575E+01 0.125E+02 0.145E+02 -.133E-02 0.104E-02 0.783E-03
-.302E+02 -.500E+02 0.853E+02 0.386E+02 0.609E+02 -.100E+03 -.849E+01 -.108E+02 0.148E+02 -.532E-04 0.213E-02 0.251E-02
-.490E+01 0.546E+02 -.703E+02 0.499E+01 -.680E+02 0.869E+02 -.121E+00 0.133E+02 -.166E+02 -.515E-04 -.354E-02 -.251E-02
0.328E+02 -.148E+02 0.735E+02 -.436E+02 0.174E+02 -.878E+02 0.108E+02 -.255E+01 0.142E+02 0.772E-03 -.872E-03 -.118E-02
0.392E+02 -.149E+02 -.563E+02 -.506E+02 0.201E+02 0.717E+02 0.114E+02 -.531E+01 -.153E+02 -.245E-04 -.548E-03 0.464E-04
-.525E+02 -.173E+02 -.856E+02 0.672E+02 0.192E+02 0.103E+03 -.147E+02 -.179E+01 -.176E+02 0.253E-03 -.320E-02 -.979E-03
-.327E+02 0.372E+01 0.653E+02 0.466E+02 -.754E+01 -.813E+02 -.139E+02 0.370E+01 0.160E+02 0.132E-02 0.265E-03 -.687E-03
0.352E+01 -.552E+02 -.737E+02 -.468E+01 0.668E+02 0.887E+02 0.119E+01 -.118E+02 -.148E+02 0.203E-03 -.541E-03 -.193E-02
-.537E+01 -.414E+02 0.460E+02 0.968E+01 0.520E+02 -.579E+02 -.435E+01 -.106E+02 0.118E+02 0.159E-02 -.194E-02 -.133E-02
-.168E+02 0.951E+02 -.720E+02 0.203E+02 -.109E+03 0.877E+02 -.348E+01 0.142E+02 -.155E+02 0.724E-03 0.155E-02 0.240E-02
0.368E+02 0.565E+02 0.344E+02 -.465E+02 -.640E+02 -.470E+02 0.965E+01 0.747E+01 0.126E+02 0.145E-03 0.622E-04 0.154E-03
0.257E+02 -.245E+02 -.701E+02 -.330E+02 0.367E+02 0.848E+02 0.741E+01 -.122E+02 -.147E+02 0.522E-03 -.219E-03 0.178E-02
-.514E+02 -.181E+01 -.359E+02 0.642E+02 -.713E+01 0.528E+02 -.129E+02 0.906E+01 -.169E+02 -.378E-03 0.153E-02 0.995E-03
-.678E+01 -.510E+02 0.906E+02 0.153E+02 0.542E+02 -.104E+03 -.859E+01 -.316E+01 0.130E+02 0.901E-03 0.166E-02 0.193E-02
0.153E+02 -.188E+02 -.390E+02 -.193E+02 0.290E+02 0.505E+02 0.392E+01 -.103E+02 -.114E+02 0.532E-03 -.177E-02 -.880E-03
-.254E+02 0.249E+02 0.836E+02 0.317E+02 -.338E+02 -.998E+02 -.630E+01 0.892E+01 0.162E+02 0.889E-03 -.175E-02 -.148E-02
0.113E+02 -.499E+02 0.547E+02 -.151E+02 0.639E+02 -.720E+02 0.384E+01 -.139E+02 0.173E+02 0.189E-02 -.273E-02 -.167E-02
0.323E+02 0.481E+02 -.386E+02 -.383E+02 -.598E+02 0.532E+02 0.609E+01 0.116E+02 -.145E+02 0.714E-03 0.177E-02 0.218E-02
0.657E+02 -.355E+02 0.666E+02 -.790E+02 0.454E+02 -.803E+02 0.133E+02 -.988E+01 0.137E+02 0.210E-02 -.130E-02 -.294E-03
-.385E+02 -.490E+01 -.872E+02 0.519E+02 0.897E+01 0.105E+03 -.134E+02 -.407E+01 -.175E+02 0.203E-04 -.472E-03 -.601E-03
-.199E+02 0.306E+02 0.663E+02 0.344E+02 -.351E+02 -.853E+02 -.145E+02 0.451E+01 0.190E+02 -.233E-03 -.203E-02 -.923E-03
0.534E+02 -.130E+02 -.438E+02 -.631E+02 0.236E+02 0.540E+02 0.966E+01 -.107E+02 -.102E+02 0.208E-02 -.332E-04 -.186E-03
-.286E+02 0.513E+02 0.620E+02 0.339E+02 -.629E+02 -.777E+02 -.533E+01 0.115E+02 0.157E+02 0.150E-02 0.380E-05 0.160E-02
0.132E+02 -.410E+02 0.671E+02 -.149E+02 0.537E+02 -.830E+02 0.179E+01 -.126E+02 0.158E+02 0.734E-03 0.151E-02 0.691E-03
0.201E+02 0.467E+02 -.777E+02 -.274E+02 -.584E+02 0.942E+02 0.729E+01 0.116E+02 -.165E+02 0.153E-02 -.130E-02 -.167E-02
0.369E+02 -.268E+02 0.583E+02 -.493E+02 0.355E+02 -.720E+02 0.125E+02 -.872E+01 0.136E+02 0.586E-03 0.133E-02 0.677E-03
0.454E+02 0.480E+02 -.569E+02 -.576E+02 -.581E+02 0.700E+02 0.122E+02 0.101E+02 -.130E+02 0.179E-02 0.420E-03 -.174E-03
-.542E+02 -.113E+02 -.822E+02 0.666E+02 0.172E+02 0.986E+02 -.125E+02 -.590E+01 -.163E+02 0.157E-02 -.136E-02 -.238E-03
-.448E+02 0.407E+02 0.732E+02 0.592E+02 -.453E+02 -.919E+02 -.144E+02 0.458E+01 0.186E+02 0.134E-02 0.357E-04 0.647E-03
-.335E+02 -.160E+02 -.991E+02 0.394E+02 0.271E+02 0.118E+03 -.579E+01 -.111E+02 -.185E+02 0.262E-03 0.307E-03 -.734E-03
-.699E+01 0.502E+02 0.693E+02 0.869E+01 -.615E+02 -.851E+02 -.171E+01 0.113E+02 0.158E+02 0.548E-03 0.127E-02 0.231E-02
0.913E+01 -.305E+02 0.666E+02 -.107E+02 0.423E+02 -.814E+02 0.160E+01 -.119E+02 0.148E+02 -.250E-03 0.239E-02 -.357E-03
-.116E+02 0.352E+02 -.706E+02 0.135E+02 -.464E+02 0.852E+02 -.199E+01 0.111E+02 -.145E+02 0.281E-03 0.954E-03 0.118E-02
0.384E+02 -.306E+02 0.606E+02 -.529E+02 0.385E+02 -.774E+02 0.145E+02 -.782E+01 0.167E+02 -.227E-03 0.118E-02 0.194E-02
0.443E+02 0.301E+02 -.802E+02 -.581E+02 -.368E+02 0.965E+02 0.138E+02 0.667E+01 -.162E+02 0.674E-03 0.260E-02 0.245E-02
-.472E+02 -.323E+02 -.750E+02 0.622E+02 0.400E+02 0.921E+02 -.151E+02 -.768E+01 -.170E+02 0.688E-03 0.275E-02 0.183E-03
-.937E+01 0.406E+02 0.652E+02 0.219E+02 -.500E+02 -.799E+02 -.125E+02 0.940E+01 0.148E+02 0.123E-02 0.153E-02 0.149E-02
0.160E+01 -.410E+02 -.674E+02 0.392E+00 0.530E+02 0.840E+02 -.203E+01 -.121E+02 -.165E+02 0.168E-02 0.189E-02 -.449E-04
-.195E+02 0.430E+02 0.826E+02 0.216E+02 -.578E+02 -.101E+03 -.217E+01 0.149E+02 0.186E+02 0.235E-03 -.698E-03 -.157E-02
0.168E+02 -.456E+02 0.666E+02 -.204E+02 0.564E+02 -.818E+02 0.368E+01 -.107E+02 0.152E+02 0.153E-02 0.145E-02 -.811E-03
-.334E+02 0.248E+01 -.484E+02 0.405E+02 -.154E+02 0.643E+02 -.709E+01 0.129E+02 -.160E+02 0.478E-03 0.228E-03 -.179E-02
0.353E+02 -.440E+02 0.542E+02 -.479E+02 0.499E+02 -.686E+02 0.127E+02 -.585E+01 0.144E+02 -.976E-03 -.158E-02 -.242E-02
0.372E+02 -.484E+01 -.634E+02 -.482E+02 0.268E+01 0.778E+02 0.109E+02 0.210E+01 -.144E+02 0.586E-03 0.647E-03 -.201E-02
-.421E+02 -.355E+02 -.617E+02 0.555E+02 0.482E+02 0.742E+02 -.134E+02 -.128E+02 -.125E+02 0.719E-03 0.516E-04 -.236E-02
-.969E+01 0.491E+02 0.506E+02 0.214E+02 -.607E+02 -.625E+02 -.116E+02 0.116E+02 0.121E+02 0.695E-03 -.250E-03 -.179E-02
-.136E+02 -.639E+02 -.736E+02 0.134E+02 0.769E+02 0.911E+02 0.243E+00 -.130E+02 -.175E+02 0.749E-04 0.271E-02 0.954E-03
-.590E+02 0.344E+02 0.411E+02 0.677E+02 -.447E+02 -.544E+02 -.871E+01 0.103E+02 0.132E+02 -.493E-03 0.169E-02 -.129E-02
-.193E+02 -.557E+02 0.885E+02 0.220E+02 0.686E+02 -.105E+03 -.275E+01 -.130E+02 0.167E+02 0.149E-03 0.288E-02 0.216E-02
0.201E+01 0.555E+02 -.737E+02 -.800E+01 -.678E+02 0.903E+02 0.598E+01 0.124E+02 -.166E+02 -.552E-03 -.199E-02 -.320E-02
0.325E+02 -.354E+02 0.597E+02 -.439E+02 0.439E+02 -.715E+02 0.115E+02 -.847E+01 0.117E+02 0.968E-03 0.344E-03 -.123E-02
0.306E+02 0.324E+02 -.534E+02 -.426E+02 -.397E+02 0.676E+02 0.121E+02 0.709E+01 -.142E+02 -.114E-02 0.156E-02 -.129E-02
-.914E+02 -.379E+02 -.692E+02 0.106E+03 0.454E+02 0.839E+02 -.150E+02 -.735E+01 -.146E+02 -.166E-02 -.141E-02 -.657E-03
-.501E+02 -.701E+01 0.640E+02 0.622E+02 0.697E+01 -.792E+02 -.122E+02 -.615E-01 0.152E+02 -.220E-02 -.506E-03 -.521E-03
-.545E+01 -.525E+02 -.740E+02 0.506E+01 0.639E+02 0.881E+02 0.394E+00 -.114E+02 -.141E+02 -.192E-02 -.120E-02 -.166E-02
-.291E+02 -.274E+02 0.422E+02 0.348E+02 0.375E+02 -.537E+02 -.565E+01 -.102E+02 0.114E+02 -.858E-03 -.121E-02 -.452E-06
-.179E+02 0.958E+02 -.736E+02 0.201E+02 -.111E+03 0.905E+02 -.218E+01 0.151E+02 -.168E+02 -.174E-02 0.192E-02 0.267E-02
0.343E+02 0.214E+02 0.479E+02 -.456E+02 -.211E+02 -.608E+02 0.113E+02 -.287E+00 0.128E+02 -.251E-02 0.533E-03 0.181E-02
0.187E+02 -.166E+02 -.783E+02 -.275E+02 0.280E+02 0.942E+02 0.891E+01 -.114E+02 -.159E+02 -.100E-02 0.165E-02 0.180E-02
-.585E+02 -.128E+02 -.529E+02 0.713E+02 0.747E+01 0.706E+02 -.129E+02 0.543E+01 -.176E+02 0.453E-05 0.126E-02 0.724E-03
-.279E+02 -.432E+02 0.102E+03 0.383E+02 0.454E+02 -.117E+03 -.105E+02 -.224E+01 0.153E+02 0.101E-03 0.154E-02 0.129E-02
-.173E+02 -.349E+02 -.554E+02 0.201E+02 0.459E+02 0.702E+02 -.282E+01 -.110E+02 -.148E+02 0.254E-03 0.236E-03 -.407E-03
-.228E+02 0.473E+02 0.744E+02 0.247E+02 -.593E+02 -.893E+02 -.195E+01 0.119E+02 0.147E+02 -.400E-03 -.234E-03 -.108E-02
0.119E+02 -.380E+02 0.658E+02 -.166E+02 0.485E+02 -.808E+02 0.465E+01 -.105E+02 0.150E+02 0.790E-03 -.279E-02 -.185E-02
-.113E+02 0.415E+02 -.573E+02 0.920E+01 -.535E+02 0.725E+02 0.216E+01 0.120E+02 -.152E+02 -.262E-02 -.253E-03 0.666E-03
0.369E+02 -.224E+02 0.708E+02 -.496E+02 0.284E+02 -.846E+02 0.126E+02 -.600E+01 0.138E+02 -.117E-02 -.107E-02 -.517E-03
0.370E+02 0.259E+02 -.510E+02 -.501E+02 -.325E+02 0.655E+02 0.129E+02 0.665E+01 -.146E+02 -.646E-04 -.206E-02 -.140E-02
-.640E+02 -.211E+01 -.805E+02 0.784E+02 0.653E+01 0.973E+02 -.144E+02 -.445E+01 -.167E+02 -.186E-02 0.999E-03 -.299E-03
-.579E+02 0.289E+02 0.772E+02 0.730E+02 -.341E+02 -.953E+02 -.151E+02 0.517E+01 0.181E+02 -.966E-03 -.252E-03 -.109E-03
0.299E+02 -.224E+02 -.613E+02 -.396E+02 0.344E+02 0.740E+02 0.976E+01 -.120E+02 -.126E+02 -.340E-03 0.135E-02 0.103E-02
-.223E+02 0.462E+02 0.582E+02 0.256E+02 -.580E+02 -.732E+02 -.330E+01 0.117E+02 0.150E+02 -.107E-02 -.290E-03 0.255E-02
-.163E+01 -.426E+02 0.714E+02 0.118E-01 0.560E+02 -.886E+02 0.165E+01 -.133E+02 0.173E+02 -.131E-02 0.240E-02 0.977E-03
0.346E+02 0.261E+02 -.101E+03 -.429E+02 -.364E+02 0.118E+03 0.821E+01 0.103E+02 -.172E+02 -.141E-02 -.131E-02 -.148E-02
0.278E+02 -.411E+02 0.477E+02 -.391E+02 0.532E+02 -.596E+02 0.113E+02 -.120E+02 0.120E+02 -.310E-02 -.641E-03 0.112E-03
0.309E+02 0.420E+02 -.691E+02 -.432E+02 -.527E+02 0.816E+02 0.122E+02 0.108E+02 -.125E+02 -.139E-02 -.211E-03 0.180E-03
-.523E+02 -.242E+02 -.703E+02 0.651E+02 0.320E+02 0.855E+02 -.128E+02 -.783E+01 -.152E+02 -.167E-02 0.342E-03 0.110E-02
-.465E+02 0.351E+02 0.556E+02 0.589E+02 -.411E+02 -.702E+02 -.126E+02 0.591E+01 0.145E+02 0.904E-03 0.871E-03 0.169E-02
-.530E+02 -.327E+02 -.409E+02 0.606E+02 0.438E+02 0.550E+02 -.755E+01 -.111E+02 -.141E+02 -.186E-03 -.243E-02 0.418E-03
-.250E+02 0.400E+02 0.652E+02 0.274E+02 -.507E+02 -.799E+02 -.241E+01 0.106E+02 0.148E+02 -.110E-02 -.623E-03 0.683E-03
0.219E+02 -.160E+02 0.707E+02 -.326E+02 0.243E+02 -.870E+02 0.106E+02 -.825E+01 0.164E+02 0.164E-02 0.804E-03 0.204E-03
0.352E+02 0.683E+01 -.691E+02 -.482E+02 -.118E+02 0.844E+02 0.129E+02 0.507E+01 -.153E+02 -.648E-03 -.287E-03 0.110E-02
0.319E+02 -.305E+02 0.469E+02 -.422E+02 0.385E+02 -.593E+02 0.103E+02 -.796E+01 0.124E+02 0.585E-04 0.113E-02 -.218E-03
0.216E+02 0.415E+02 -.506E+02 -.322E+02 -.525E+02 0.617E+02 0.106E+02 0.110E+02 -.111E+02 -.115E-02 0.122E-02 0.180E-02
-.630E+02 -.186E+02 -.727E+02 0.767E+02 0.228E+02 0.894E+02 -.137E+02 -.428E+01 -.168E+02 -.178E-02 0.865E-03 0.628E-03
-.480E+02 0.259E+02 0.751E+02 0.616E+02 -.324E+02 -.907E+02 -.136E+02 0.651E+01 0.155E+02 -.970E-03 0.121E-02 0.195E-02
-.123E+02 -.481E+02 -.817E+02 0.131E+02 0.614E+02 0.989E+02 -.856E+00 -.133E+02 -.171E+02 -.628E-03 0.981E-03 0.203E-03
-.296E+02 0.618E+02 0.703E+02 0.376E+02 -.766E+02 -.890E+02 -.793E+01 0.149E+02 0.187E+02 -.167E-02 -.189E-02 -.139E-03
-.798E+00 -.597E+02 0.683E+02 -.944E+00 0.725E+02 -.856E+02 0.174E+01 -.127E+02 0.173E+02 -.178E-02 0.352E-04 -.547E-03
-.110E+02 0.734E+01 -.578E+02 0.130E+02 -.195E+02 0.741E+02 -.195E+01 0.123E+02 -.162E+02 -.426E-03 0.354E-03 -.373E-03
0.408E+02 -.930E+02 0.583E+02 -.518E+02 0.110E+03 -.712E+02 0.112E+02 -.171E+02 0.128E+02 -.217E-02 -.314E-02 -.541E-03
0.371E+02 0.136E+02 -.578E+02 -.484E+02 -.190E+02 0.705E+02 0.112E+02 0.537E+01 -.127E+02 -.199E-02 -.888E-03 -.105E-02
-.853E+02 0.573E+02 0.514E+02 0.994E+02 -.684E+02 -.637E+02 -.140E+02 0.110E+02 0.123E+02 0.559E-03 -.126E-02 -.924E-03
-.152E+01 -.854E+01 0.150E+02 -.225E+00 0.117E+02 -.139E+02 0.171E+01 -.316E+01 -.118E+01 0.516E-03 -.142E-04 -.634E-03
-.214E+01 -.978E+01 0.111E+02 0.562E+01 0.115E+02 -.102E+02 -.354E+01 -.171E+01 -.112E+01 0.539E-03 -.493E-03 0.124E-02
0.829E+01 0.816E+01 -.154E+02 -.100E+02 -.115E+02 0.142E+02 0.176E+01 0.342E+01 0.127E+01 0.551E-03 -.432E-03 -.870E-03
-.191E+01 0.113E+02 -.159E+02 0.972E+00 -.153E+02 0.152E+02 0.113E+01 0.414E+01 0.930E+00 0.100E-02 0.495E-03 0.257E-03
0.197E+01 0.126E+02 -.210E+02 -.214E+01 -.166E+02 0.208E+02 0.332E+00 0.393E+01 0.335E+00 -.338E-03 0.175E-03 -.676E-03
-.335E+00 -.318E+01 0.172E+02 0.389E+01 0.484E+01 -.163E+02 -.362E+01 -.173E+01 -.117E+01 0.136E-03 -.146E-03 0.374E-03
0.311E+01 -.751E+01 -.131E+02 -.217E+01 0.112E+02 0.127E+02 -.105E+01 -.368E+01 0.632E+00 0.441E-03 -.776E-03 -.658E-03
-.594E+01 -.602E+01 0.151E+02 0.928E+01 0.811E+01 -.139E+02 -.337E+01 -.212E+01 -.130E+01 -.526E-03 0.434E-03 0.107E-02
-.921E+01 0.983E+01 -.198E+02 0.831E+01 -.130E+02 0.194E+02 0.962E+00 0.371E+01 0.408E+00 0.133E-03 -.643E-03 -.594E-03
0.520E+01 0.376E+02 -.451E+01 -.558E+01 -.427E+02 0.623E+01 0.369E+00 0.504E+01 -.178E+01 0.925E-04 0.124E-03 -.103E-03
0.449E+02 -.614E+01 -.656E+01 -.499E+02 0.641E+01 0.806E+01 0.506E+01 -.294E+00 -.161E+01 0.144E-03 -.528E-04 0.340E-03
0.655E+01 -.433E+02 0.444E+01 -.681E+01 0.485E+02 -.581E+01 0.348E+00 -.513E+01 0.145E+01 0.856E-04 -.981E-04 -.676E-04
0.109E+02 -.382E+02 0.900E+01 -.117E+02 0.430E+02 -.110E+02 0.941E+00 -.481E+01 0.201E+01 0.279E-03 0.150E-03 0.989E-04
0.195E+02 -.347E+02 0.137E+02 -.209E+02 0.393E+02 -.161E+02 0.145E+01 -.456E+01 0.244E+01 0.675E-04 0.153E-04 -.558E-04
0.432E+02 -.695E+01 -.590E+01 -.481E+02 0.727E+01 0.765E+01 0.493E+01 -.369E+00 -.186E+01 0.165E-03 -.221E-04 0.119E-03
-.999E+01 0.396E+02 0.115E+02 0.108E+02 -.446E+02 -.134E+02 -.882E+00 0.491E+01 0.202E+01 0.944E-04 -.407E-03 -.296E-03
0.444E+02 -.205E+01 -.292E+01 -.496E+02 0.192E+01 0.418E+01 0.514E+01 0.432E-01 -.137E+01 0.582E-04 0.115E-03 0.122E-03
0.134E+02 -.340E+02 0.999E+01 -.142E+02 0.385E+02 -.120E+02 0.924E+00 -.468E+01 0.219E+01 0.156E-03 -.365E-03 -.831E-04
-.169E+02 -.683E+00 0.366E+02 0.199E+02 0.340E+00 -.409E+02 -.311E+01 0.363E+00 0.434E+01 0.128E-03 0.121E-03 0.416E-04
0.217E+01 0.135E+02 0.345E+02 -.244E+01 -.166E+02 -.390E+02 0.321E+00 0.309E+01 0.441E+01 0.213E-03 -.186E-03 0.119E-03
-.131E+02 0.179E+01 -.371E+02 0.162E+02 -.171E+01 0.415E+02 -.309E+01 -.971E-01 -.440E+01 0.941E-04 -.230E-04 -.228E-03
-.175E+02 -.774E+01 -.348E+02 0.205E+02 0.881E+01 0.388E+02 -.314E+01 -.117E+01 -.409E+01 0.340E-03 0.228E-03 -.647E-04
-.175E+02 -.124E+02 -.335E+02 0.208E+02 0.143E+02 0.373E+02 -.330E+01 -.190E+01 -.382E+01 -.141E-03 0.128E-03 -.319E-03
0.427E+01 0.156E+02 0.362E+02 -.480E+01 -.186E+02 -.404E+02 0.552E+00 0.304E+01 0.430E+01 -.112E-04 -.164E-03 -.480E-04
0.172E+02 0.494E+01 -.338E+02 -.204E+02 -.601E+01 0.380E+02 0.326E+01 0.115E+01 -.417E+01 0.461E-04 -.212E-03 -.833E-04
-.203E+01 0.138E+02 0.393E+02 0.231E+01 -.168E+02 -.439E+02 -.251E+00 0.293E+01 0.457E+01 -.214E-03 -.536E-04 0.206E-03
-.182E+02 -.820E+01 -.358E+02 0.214E+02 0.959E+01 0.398E+02 -.323E+01 -.144E+01 -.409E+01 -.394E-03 -.196E-03 -.546E-03
-----------------------------------------------------------------------------------------------
0.118E+01 0.989E+01 -.448E+01 -.146E-12 -.369E-12 0.249E-12 -.117E+01 -.991E+01 0.449E+01 0.234E-02 0.682E-02 0.754E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44289 1.29932 0.13554 -0.026952 0.019893 -0.121521
4.06470 1.02098 5.51325 0.020654 -0.013342 -0.100077
1.11420 3.89021 1.84949 -0.104548 -0.104553 0.154876
3.59988 3.47091 3.64082 -0.023663 -0.087592 0.030138
1.67719 1.33451 7.45957 -0.061699 -0.056661 0.043667
3.90546 0.79442 13.05930 0.168165 -0.210863 -0.139723
0.98702 3.89939 9.20214 -0.049942 0.065163 -0.062825
3.41724 3.44230 11.06386 -0.129101 -0.041244 -0.068300
1.59553 6.35679 -0.05039 0.044926 0.080280 -0.015839
4.09001 6.00503 5.34195 0.015521 -0.011295 0.052964
0.98274 8.76119 1.84028 -0.062374 -0.064686 0.093500
3.47842 8.38377 3.50681 -0.030498 0.029673 0.063116
1.41878 6.37543 7.30482 -0.018433 0.199992 -0.106520
4.01783 5.91868 12.77722 -0.008697 0.057654 0.008896
0.90136 8.76478 9.16738 -0.051063 -0.159021 0.007025
3.41963 8.31155 10.93259 -0.071037 0.077723 0.015838
1.38983 11.25532 0.03229 -0.021353 0.042814 -0.036091
4.06420 10.83473 5.38290 0.068740 0.123253 0.106591
0.82028 13.64751 1.97955 -0.078219 -0.010524 -0.052102
3.43339 13.27041 3.62814 -0.030467 -0.051319 0.117175
1.43589 11.26689 7.39294 -0.108980 0.060785 -0.055292
3.99668 10.76264 12.76049 0.000987 0.174739 0.037844
1.12684 13.70352 9.34622 0.020834 -0.022137 -0.094844
3.62582 13.15476 11.04221 -0.028130 -0.067156 0.085951
6.43016 1.37007 0.14258 0.094312 0.053511 -0.075006
8.88133 1.05101 5.54255 0.067640 0.038379 0.034848
6.03581 3.98029 1.77189 -0.107114 0.060175 -0.073613
8.43068 3.51210 3.69056 0.123624 -0.065644 0.100684
6.48082 1.46934 7.37915 0.018355 0.074250 0.008767
8.78597 0.82424 12.99423 0.010923 -0.064334 0.038719
5.87915 3.98556 9.17664 0.005607 0.041746 -0.145907
8.27713 3.52107 11.07514 -0.036605 0.002788 -0.079227
6.41725 6.43546 14.55102 0.095237 0.038464 0.041860
8.94760 5.92547 5.52915 0.077579 0.021998 0.024307
5.82558 8.82435 1.65689 0.069200 -0.105378 0.000199
8.38431 8.35825 3.68501 0.005935 0.001686 -0.093700
6.42787 6.38155 7.22522 0.065657 0.019956 -0.063395
8.95907 5.92513 12.88305 0.036135 -0.007056 -0.038000
5.90654 8.77584 9.12785 -0.106938 -0.072262 0.077859
8.31711 8.32580 11.02375 0.060020 0.045802 -0.070666
6.39183 11.29991 -0.05078 -0.010168 -0.011196 -0.028976
8.84544 10.81952 5.52457 0.090020 0.113012 0.084271
5.81507 13.70338 1.87850 0.075956 0.062225 -0.068406
8.21931 13.29715 3.75022 -0.081890 -0.077696 0.055360
6.44194 11.23627 7.33089 0.102889 0.012298 -0.083103
8.78368 10.77267 12.83068 0.180162 -0.008864 -0.016770
5.96148 13.71392 9.17631 0.151231 -0.009307 0.017747
8.45287 13.19416 11.02281 -0.113129 -0.069673 0.007698
11.26014 1.36000 0.09458 -0.020750 0.104829 -0.038749
13.73671 0.89421 5.54880 -0.025024 0.011992 -0.106259
10.95075 3.86321 1.86478 -0.060742 -0.038827 -0.004382
13.38188 3.41180 3.73447 0.012252 0.039531 0.098616
11.36116 1.54027 7.38364 -0.025830 -0.010554 0.071900
13.68236 0.87072 13.00972 0.109370 -0.033813 -0.129757
10.77825 4.01765 9.24546 -0.036525 0.087952 -0.080910
13.20780 3.59616 11.08420 0.035311 -0.098555 -0.018814
11.38466 6.36293 0.03958 0.151816 -0.004543 0.059743
13.72666 5.86254 5.56767 -0.059724 -0.085218 -0.033824
10.82855 8.82945 1.86019 -0.073696 0.081459 0.029272
13.25367 8.31483 3.70713 0.088673 -0.010895 -0.013573
11.29405 6.42639 7.36171 0.168109 -0.054106 -0.012870
13.83084 5.96254 12.91658 0.027938 0.132664 -0.025094
10.76711 8.84337 9.18853 -0.084111 -0.028708 0.034926
13.19912 8.37511 11.04656 0.054077 0.034820 -0.001943
11.16334 11.29737 -0.00684 -0.263562 -0.102428 0.056175
13.70336 10.76698 5.56421 0.035499 0.066591 -0.039092
10.56500 13.67743 1.86597 -0.017311 -0.140218 -0.113747
13.01449 13.21784 3.74749 -0.108913 -0.102535 0.067498
11.27752 11.26969 7.36751 0.047137 -0.126472 -0.074449
13.76161 10.84533 12.78111 0.218704 0.029522 0.034643
10.87667 13.73247 9.16629 0.124879 0.090918 -0.073213
13.38220 13.26194 11.01381 -0.067786 -0.232091 0.107493
1.08146 0.42809 1.44784 -0.014297 -0.030183 0.024804
3.84079 1.97431 4.22302 0.012562 0.082653 -0.077819
1.32397 2.84190 0.62125 0.053422 0.014731 -0.065376
3.82048 4.46080 4.90876 -0.005922 0.022947 0.014826
4.52798 3.75163 2.33481 -0.013533 0.003905 -0.081095
2.07465 3.58623 3.11882 0.003003 -0.053583 -0.005741
3.19330 1.41368 6.83199 -0.044036 0.090755 -0.039439
1.71662 0.38490 8.80162 0.039652 -0.035150 0.021898
1.23080 2.79163 8.03213 0.013000 0.004754 -0.098547
3.78865 4.37514 12.33989 0.005170 0.039957 0.114155
4.42528 3.59299 9.78522 -0.014295 0.076926 -0.079565
1.93613 3.82412 10.50562 0.140796 0.018436 0.034448
2.93913 0.86692 -0.34989 -0.119239 0.083562 0.109973
0.48371 1.09917 13.54828 0.003813 0.002701 -0.070264
1.42701 5.33768 1.20062 0.006727 0.086783 -0.007164
3.91292 6.88138 3.96435 -0.060501 0.084969 -0.058737
1.21785 7.81828 0.54413 0.058360 -0.098760 -0.027751
3.72750 9.33849 4.81476 0.012396 -0.042997 0.044024
4.25326 8.85528 2.14739 -0.004587 0.012697 0.045821
1.90687 8.37426 3.12191 -0.068822 0.046449 0.000352
0.55562 5.89932 6.01751 -0.016151 0.015743 -0.123324
1.28908 5.33700 8.53692 -0.076552 -0.131494 0.043747
3.76280 6.81398 11.44705 -0.011334 -0.078745 0.068384
0.81789 7.78284 7.88285 -0.025585 0.016272 0.093943
3.55645 9.28226 12.24238 -0.011287 -0.164109 0.048073
4.36751 8.71995 9.66881 0.111211 -0.015386 -0.028078
1.90382 8.29224 10.35643 -0.004074 -0.009780 0.046158
3.11110 6.32568 14.07049 -0.055153 0.008521 0.103040
0.64793 6.03713 13.40424 -0.040102 -0.010245 -0.041349
1.31595 10.25320 1.30576 0.011889 -0.100091 0.197834
3.91836 11.78083 4.05475 -0.007730 0.026559 -0.022366
0.86072 12.67590 0.67657 -0.042285 -0.000429 0.021902
3.71434 14.25665 4.91456 -0.016600 0.016630 0.018980
4.24434 13.63573 2.27775 -0.096636 0.081074 -0.036944
1.85478 13.29317 3.19796 0.060207 -0.054734 0.053315
0.50661 10.88807 6.10181 0.029186 0.043524 0.042008
1.39928 10.19351 8.60543 0.003460 0.021704 0.030257
4.03746 11.62193 11.35635 0.020973 -0.029160 0.047629
0.97693 12.67181 8.10538 -0.057213 -0.010558 0.045977
3.95416 13.99759 12.40969 0.039724 0.116230 0.023859
4.44008 13.66194 9.73913 0.026171 0.082184 -0.108342
2.04889 13.22831 10.61025 -0.001510 -0.039170 0.038671
0.52602 10.73852 13.46839 -0.214742 -0.063424 -0.103084
6.07750 0.52317 1.46996 -0.037991 -0.091103 0.102972
8.51863 1.98918 4.26280 0.004356 0.091629 -0.124767
6.43710 2.93039 0.59717 -0.029149 0.017661 -0.045725
8.69242 4.41676 5.01249 -0.031927 -0.118911 -0.059175
9.43560 3.74775 2.43802 -0.053026 0.046756 -0.023413
6.96625 3.86733 3.09270 0.031454 -0.107178 0.104324
8.01151 1.30918 6.88842 0.033998 0.145676 -0.021572
5.59484 1.14257 6.04983 0.013682 -0.121813 -0.049315
6.19944 0.49111 8.63562 0.034128 -0.140489 0.146244
6.28009 2.95501 7.98540 -0.036529 0.020489 -0.084306
8.70552 4.40644 12.37045 -0.000479 0.077148 0.118860
9.32901 3.59785 9.82878 -0.042218 0.010588 -0.069443
6.86443 4.06213 10.45267 0.165476 0.022109 0.045179
7.89366 0.88936 -0.36261 -0.037982 0.123283 -0.020932
5.39144 1.16913 13.62528 -0.063247 0.011406 -0.143991
6.13858 5.45312 1.09220 -0.031040 -0.073202 0.093352
8.82850 6.88913 4.24156 0.077618 0.016331 -0.002818
6.02765 7.94175 0.28837 -0.051056 0.020120 0.039492
8.47440 9.34258 4.98229 0.062720 -0.060422 0.054377
9.30344 8.84035 2.42780 0.086304 -0.017915 -0.029930
8.00412 6.25181 6.82505 -0.050204 -0.002860 0.096007
5.66107 6.09619 5.81740 -0.013193 0.033124 -0.031653
5.90690 5.43287 8.43625 -0.062568 -0.021289 -0.023210
8.76122 6.86319 11.56590 -0.022334 -0.080421 0.002114
6.11666 7.87498 7.78720 0.045781 0.106684 0.003027
8.36962 9.28488 12.33959 -0.041891 -0.126802 0.022050
9.25091 8.78899 9.77458 0.105796 -0.048288 -0.047981
6.81797 8.30443 10.38992 -0.057392 -0.019094 0.035405
7.98095 6.32992 14.12002 -0.021523 0.061257 0.035973
5.56738 6.06444 13.22841 -0.002354 -0.106353 -0.049747
6.25745 10.34090 1.25353 0.080650 -0.051239 0.110924
8.57667 11.80269 4.26224 -0.000200 0.016717 0.003876
6.04956 12.78958 0.53913 0.022645 -0.022226 0.011318
8.59023 14.27293 4.99688 -0.069640 -0.058209 0.108405
9.05014 13.67640 2.42095 0.016776 0.088009 0.003659
6.66710 13.33551 3.22525 -0.006053 -0.026576 0.062483
7.98836 11.21477 6.84907 -0.043091 -0.033721 0.066288
5.59201 10.80503 6.00019 -0.011565 0.047005 0.060895
6.22110 10.28796 8.62919 -0.034193 -0.021615 0.120814
8.67506 11.64977 11.45988 0.018842 0.012720 -0.004892
6.09915 12.73165 7.88415 0.013900 0.048335 -0.009952
8.78707 14.03007 12.37791 -0.016624 0.018703 -0.016160
9.37501 13.60963 9.75713 0.028430 0.050702 0.020658
6.93384 13.40533 10.45219 -0.076895 -0.055814 -0.006359
7.88568 11.33882 14.05887 0.015566 -0.039578 0.034112
5.48839 10.74606 13.43296 0.064838 0.043519 0.109583
10.90993 0.46352 1.39788 -0.001672 -0.004066 -0.012530
13.76573 1.93522 4.28598 -0.051338 -0.015527 -0.090700
11.17161 2.90602 0.57105 -0.005203 -0.050907 -0.074626
13.40753 4.35962 5.05539 -0.003498 0.038977 -0.048208
14.34626 3.85661 2.49673 0.092173 0.001809 -0.172159
11.88135 3.46145 3.12359 0.021414 -0.114568 0.005377
12.88165 1.40812 6.83675 -0.040292 0.109166 0.058096
10.40491 1.28785 6.08085 -0.025535 -0.104035 -0.096302
11.10930 0.52033 8.63378 -0.000272 -0.008760 0.027773
11.19690 3.01385 8.04330 -0.027612 -0.049678 -0.148066
13.57625 4.44140 12.42143 0.038320 0.023743 0.040736
14.21484 3.76042 9.80939 -0.015421 0.039912 -0.103268
11.75548 4.08355 10.53004 0.091975 -0.023459 0.067107
12.77067 0.98664 -0.37313 -0.100990 0.104838 0.126126
10.30617 1.15714 13.51054 -0.055330 -0.022267 -0.147790
11.23455 5.36100 1.31357 -0.005173 0.084764 -0.028615
13.52875 6.82303 4.27177 -0.104925 -0.013378 -0.096752
10.99625 7.83196 0.59294 -0.007334 0.028968 -0.002287
13.43352 9.27476 5.00320 0.105112 0.009882 0.036924
14.19539 8.68574 2.42583 -0.003515 -0.016469 -0.026647
11.74519 8.41496 3.13329 -0.159231 0.042850 -0.042103
12.85053 6.25310 6.89761 -0.005653 -0.028932 0.036627
10.47860 6.05333 6.02158 0.020708 -0.040374 -0.036902
10.80493 5.50454 8.60095 0.011905 0.029190 0.010334
13.59090 6.90402 11.60660 0.010483 -0.068589 0.034196
10.99115 7.94345 7.84846 0.022118 0.127652 0.064317
13.27594 9.36272 12.33502 -0.054647 0.003876 0.135412
14.15228 8.86284 9.82816 0.006657 0.060337 0.104839
11.70364 8.35286 10.42436 -0.098891 0.075762 -0.007703
12.91821 6.35390 14.20919 -0.009800 -0.030936 -0.048451
10.46633 6.00233 13.47977 -0.072535 -0.054692 -0.090376
11.18070 10.30610 1.28817 0.022545 -0.035257 0.004654
13.41617 11.75028 4.30433 -0.015776 -0.028912 0.056654
10.58915 12.73000 0.54956 -0.109204 -0.007855 0.020492
13.03522 14.24879 4.98983 -0.093848 0.084742 0.049499
14.04841 13.61831 2.57314 -0.019560 0.067556 -0.030932
11.53722 13.18105 3.07025 -0.029363 -0.014375 -0.072035
12.80908 11.11821 6.86882 0.078982 -0.051891 0.037813
10.38207 10.88563 6.05946 0.008446 0.007709 -0.022493
11.04483 10.36702 8.69898 -0.046134 -0.063603 0.085566
13.77854 11.71984 11.37666 -0.000503 0.132384 -0.027749
11.03405 12.79536 7.85232 -0.002944 0.081414 -0.009134
13.55782 14.06890 12.41669 0.035947 0.078114 0.141131
14.33873 13.91450 9.88996 0.159408 0.191644 -0.026183
11.87353 13.36497 10.41053 -0.037648 -0.027591 -0.052574
10.28720 10.75227 13.45037 0.005203 -0.056880 -0.020896
0.69751 0.50751 6.13451 -0.032463 -0.036037 -0.146159
3.16137 1.74838 11.68859 -0.059108 0.000753 -0.187865
3.12197 6.72341 6.73510 0.035718 0.024087 0.105959
3.07471 11.62553 6.71167 0.193844 0.077899 0.275090
2.99192 11.66292 14.01964 0.163813 -0.075435 0.094169
7.96989 1.82759 11.68263 -0.070210 -0.071209 -0.239037
6.73324 8.00709 3.01665 -0.101472 0.023872 0.190569
12.97880 1.86278 11.62116 -0.026402 -0.026104 -0.047485
12.78564 11.71520 14.05706 0.063426 0.510749 0.046508
0.62028 14.19835 6.50629 -0.008776 -0.026234 -0.057187
2.11315 1.81566 12.03816 0.009316 -0.030035 -0.112142
3.04522 7.78082 6.42640 0.087889 0.064211 0.078032
2.86051 12.61929 6.27811 0.120418 0.026982 0.052959
2.66897 12.58095 13.50465 0.023665 0.065897 0.006512
6.94097 1.91270 12.08409 0.038450 -0.047377 -0.115602
6.92798 7.01051 2.58879 -0.088790 -0.121404 0.062023
11.91198 1.85311 11.91673 -0.014656 -0.078284 -0.108742
12.56700 12.69346 13.57546 0.086852 -0.230118 0.203074
1.34422 0.44459 5.24547 -0.085551 0.019928 -0.016003
3.10810 1.10591 10.79679 0.048274 0.023424 -0.031272
3.76269 6.73534 7.62977 -0.016929 -0.024057 0.025440
3.73689 11.85534 7.56696 -0.088193 -0.104544 -0.103563
3.67310 12.03471 0.07268 -0.032153 -0.040871 0.028459
7.86541 1.18589 10.78946 0.025067 0.092090 0.049689
6.06268 7.79791 3.86186 0.081356 0.077261 0.004145
13.03255 1.25994 10.70495 0.024659 -0.084377 -0.058262
13.44580 11.99094 0.16670 -0.052820 -0.058648 -0.027241
-----------------------------------------------------------------------------------
total drift: 0.015406 -0.013323 0.014201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.8582792636 eV
energy without entropy= -1773.0603796018 energy(sigma->0) = -1772.92564604
d Force = 0.1033210E+00[ 0.610E-01, 0.146E+00] d Energy = 0.1033076E+00 0.134E-04
d Force =-0.1866939E+00[-0.397E-01,-0.334E+00] d Ewald =-0.1868932E+00 0.199E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.103308 1 .order -0.103321 -0.145660 -0.060982
(g-gl).g = 0.392E+00 g.g = 0.393E+00 gl.gl = 0.370E+00
g(Force) = 0.393E+00 g(Stress)= 0.000E+00 ortho = 0.728E-05
gamma = 1.05959
trial = 0.37103
opt step = 0.63823 (harmonic = 0.63823) maximal distance =0.02822331
next E = -1772.880251 (d E = -0.12528)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.6968054E-02 (-0.1745162E+01)
number of electron 1151.9999963 magnetization
augmentation part 79.3201251 magnetization
free energy = -0.177285131168E+04 energy without entropy= -0.177305082457E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3343106E-01 (-0.3802601E-01)
number of electron 1151.9999963 magnetization
augmentation part 79.3215076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
0.8474
free energy = -0.177288474274E+04 energy without entropy= -0.177308259811E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2553290E-02 (-0.1143069E-02)
number of electron 1151.9999963 magnetization
augmentation part 79.3202323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
1.1063 1.1063
free energy = -0.177288218945E+04 energy without entropy= -0.177307900447E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.9651065E-03 (-0.1036955E-02)
number of electron 1151.9999964 magnetization
augmentation part 79.3190733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
2.1126 0.9694 0.4800
free energy = -0.177288122434E+04 energy without entropy= -0.177307747295E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.5774362E-03 (-0.5919541E-03)
number of electron 1151.9999963 magnetization
augmentation part 79.3190771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
2.1428 0.8706 0.8706 0.4689
free energy = -0.177288064691E+04 energy without entropy= -0.177307510356E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.9611409E-05 (-0.9109882E-04)
number of electron 1151.9999963 magnetization
augmentation part 79.3193857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
2.2183 0.8954 0.8954 0.6333 0.4792
free energy = -0.177288065652E+04 energy without entropy= -0.177307461732E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2732649E-04 (-0.1994544E-04)
number of electron 1151.9999963 magnetization
augmentation part 79.3192056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0730
2.2851 1.1243 1.1243 0.4785 0.7130 0.7130
free energy = -0.177288062919E+04 energy without entropy= -0.177307415670E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.2567048E-04 (-0.3649268E-05)
number of electron 1151.9999963 magnetization
augmentation part 79.3192935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
2.4073 1.6586 1.1239 0.8448 0.8448 0.4911 0.5540
free energy = -0.177288060352E+04 energy without entropy= -0.177307374585E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.2284964E-04 (-0.4869529E-05)
number of electron 1151.9999963 magnetization
augmentation part 79.3192248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.5788 1.7021 1.1601 0.8741 0.8741 0.6757 0.4781 0.4890
free energy = -0.177288058067E+04 energy without entropy= -0.177307297931E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.9088544E-05 (-0.4009597E-05)
number of electron 1151.9999963 magnetization
augmentation part 79.3192248 magnetization
free energy = -0.177288057158E+04 energy without entropy= -0.177307262398E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7647 2 -87.8344 3 -87.7213 4 -87.6664 5 -87.3027
6 -87.4624 7 -87.5081 8 -87.1996 9 -87.7365 10 -87.2734
11 -87.6732 12 -87.7267 13 -86.9959 14 -87.6316 15 -87.4922
16 -87.7206 17 -87.2765 18 -87.3862 19 -87.7346 20 -87.8497
21 -87.1899 22 -87.2931 23 -87.6879 24 -87.7271 25 -87.6918
26 -87.7292 27 -87.7878 28 -87.7123 29 -87.6767 30 -87.3164
31 -87.6443 32 -87.1445 33 -87.6401 34 -87.5340 35 -87.2455
36 -87.1519 37 -87.7155 38 -87.6438 39 -87.7734 40 -87.6810
41 -87.7566 42 -87.6469 43 -87.7869 44 -87.7134 45 -87.7505
46 -87.6396 47 -87.8153 48 -87.7196 49 -87.6790 50 -87.1106
51 -87.6345 52 -87.5603 53 -87.6782 54 -87.4205 55 -87.5214
56 -87.1763 57 -87.6684 58 -87.4938 59 -87.5497 60 -87.5927
61 -87.5528 62 -87.6240 63 -87.6536 64 -87.6222 65 -87.1299
66 -87.5707 67 -87.5727 68 -87.5485 69 -87.5959 70 -87.2929
71 -87.7509 72 -87.7292 73 -73.6094 74 -73.5941 75 -73.6259
76 -73.5588 77 -73.6230 78 -73.5233 79 -73.5396 80 -73.4941
81 -73.5028 82 -73.5501 83 -73.5757 84 -73.3235 85 -73.6005
86 -73.6892 87 -73.6540 88 -73.5483 89 -73.5862 90 -73.7034
91 -73.5675 92 -73.5834 93 -73.3116 94 -73.3562 95 -73.5647
96 -73.2248 97 -73.5861 98 -73.6287 99 -73.5078 100 -73.6253
101 -73.5244 102 -73.6039 103 -73.5161 104 -73.5411 105 -73.7873
106 -73.6310 107 -73.7892 108 -73.4915 109 -73.4937 110 -73.4272
111 -73.4677 112 -73.6305 113 -73.7104 114 -73.7338 115 -73.4903
116 -73.5843 117 -73.5793 118 -73.6820 119 -73.5553 120 -73.5765
121 -73.6406 122 -73.5144 123 -73.6764 124 -73.6645 125 -73.5791
126 -73.4569 127 -73.4674 128 -73.3387 129 -73.4537 130 -73.7206
131 -73.6819 132 -73.4076 133 -73.4630 134 -73.5480 135 -73.4377
136 -73.6324 137 -73.4656 138 -73.5871 139 -73.5418 140 -73.6098
141 -73.5399 142 -73.5131 143 -73.6065 144 -73.5624 145 -73.5216
146 -73.5689 147 -73.5677 148 -73.7383 149 -73.6198 150 -73.5285
151 -73.6859 152 -73.5452 153 -73.5730 154 -73.6450 155 -73.5513
156 -73.7187 157 -73.4782 158 -73.6535 159 -73.7058 160 -73.5894
161 -73.5174 162 -73.6220 163 -73.3715 164 -73.5446 165 -73.3247
166 -73.5302 167 -73.4586 168 -73.3942 169 -73.5558 170 -73.5718
171 -73.5189 172 -73.5041 173 -73.4538 174 -73.3631 175 -73.5658
176 -73.6192 177 -73.5708 178 -73.4363 179 -73.4878 180 -73.4836
181 -73.5833 182 -73.4490 183 -73.4879 184 -73.4487 185 -73.4846
186 -73.5520 187 -73.5399 188 -73.5515 189 -73.4963 190 -73.5491
191 -73.5507 192 -73.5529 193 -73.4447 194 -73.4931 195 -73.4043
196 -73.3117 197 -73.5530 198 -73.5761 199 -73.4552 200 -73.5555
201 -73.5169 202 -73.5353 203 -73.5536 204 -73.5991 205 -73.6681
206 -73.7335 207 -73.4425 208 -50.8218 209 -50.9264 210 -50.8675
211 -50.8787 212 -50.9028 213 -50.8948 214 -50.7615 215 -50.9747
216 -50.7721 217 -35.0546 218 -35.1849 219 -35.0904 220 -35.2596
221 -35.2659 222 -35.1501 223 -35.0838 224 -35.1736 225 -35.0099
226 -35.0449 227 -35.1143 228 -35.0532 229 -35.0425 230 -35.0346
231 -35.0426 232 -34.9923 233 -35.1454 234 -34.8842
E-fermi : 0.2768 XC(G=0): -8.4319 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2284 2.00000
2 -19.0831 2.00000
3 -19.0591 2.00000
4 -19.0211 2.00000
5 -19.0096 2.00000
6 -18.9835 2.00000
7 -18.9708 2.00000
8 -18.9083 2.00000
9 -18.8890 2.00000
10 -18.8720 2.00000
11 -18.8681 2.00000
12 -18.8446 2.00000
13 -18.8205 2.00000
14 -18.8071 2.00000
15 -18.7981 2.00000
16 -18.7701 2.00000
17 -18.7323 2.00000
18 -18.7247 2.00000
19 -18.7174 2.00000
20 -18.6982 2.00000
21 -18.6655 2.00000
22 -18.6466 2.00000
23 -18.6285 2.00000
24 -18.6122 2.00000
25 -18.5888 2.00000
26 -18.5740 2.00000
27 -18.5399 2.00000
28 -18.4901 2.00000
29 -18.4648 2.00000
30 -18.4337 2.00000
31 -18.4257 2.00000
32 -18.3660 2.00000
33 -18.3614 2.00000
34 -18.3286 2.00000
35 -18.3187 2.00000
36 -18.2790 2.00000
37 -18.2612 2.00000
38 -18.2319 2.00000
39 -18.2023 2.00000
40 -18.1455 2.00000
41 -18.1235 2.00000
42 -18.1149 2.00000
43 -18.0547 2.00000
44 -18.0485 2.00000
45 -17.9969 2.00000
46 -17.9813 2.00000
47 -17.9491 2.00000
48 -17.9251 2.00000
49 -17.9106 2.00000
50 -17.8952 2.00000
51 -17.8537 2.00000
52 -17.8476 2.00000
53 -17.8087 2.00000
54 -17.7906 2.00000
55 -17.7852 2.00000
56 -17.7755 2.00000
57 -17.7634 2.00000
58 -17.7413 2.00000
59 -17.7405 2.00000
60 -17.7054 2.00000
61 -17.6957 2.00000
62 -17.6676 2.00000
63 -17.6548 2.00000
64 -17.6358 2.00000
65 -17.6235 2.00000
66 -17.5901 2.00000
67 -17.5670 2.00000
68 -17.4906 2.00000
69 -17.4679 2.00000
70 -17.4648 2.00000
71 -17.4278 2.00000
72 -17.4047 2.00000
73 -17.3968 2.00000
74 -17.3709 2.00000
75 -17.3672 2.00000
76 -17.3625 2.00000
77 -17.3506 2.00000
78 -17.3395 2.00000
79 -17.3316 2.00000
80 -17.3267 2.00000
81 -17.3143 2.00000
82 -17.3103 2.00000
83 -17.3064 2.00000
84 -17.3054 2.00000
85 -17.2979 2.00000
86 -17.2937 2.00000
87 -17.2898 2.00000
88 -17.2832 2.00000
89 -17.2790 2.00000
90 -17.2736 2.00000
91 -17.2683 2.00000
92 -17.2651 2.00000
93 -17.2604 2.00000
94 -17.2525 2.00000
95 -17.2500 2.00000
96 -17.2421 2.00000
97 -17.2348 2.00000
98 -17.2324 2.00000
99 -17.2292 2.00000
100 -17.2248 2.00000
101 -17.2153 2.00000
102 -17.2104 2.00000
103 -17.2057 2.00000
104 -17.2031 2.00000
105 -17.1965 2.00000
106 -17.1896 2.00000
107 -17.1880 2.00000
108 -17.1828 2.00000
109 -17.1786 2.00000
110 -17.1701 2.00000
111 -17.1642 2.00000
112 -17.1571 2.00000
113 -17.1569 2.00000
114 -17.1481 2.00000
115 -17.1469 2.00000
116 -17.1420 2.00000
117 -17.1368 2.00000
118 -17.1352 2.00000
119 -17.1328 2.00000
120 -17.1313 2.00000
121 -17.1238 2.00000
122 -17.1218 2.00000
123 -17.1138 2.00000
124 -17.1128 2.00000
125 -17.1120 2.00000
126 -17.1105 2.00000
127 -17.0967 2.00000
128 -17.0876 2.00000
129 -17.0755 2.00000
130 -17.0731 2.00000
131 -17.0628 2.00000
132 -17.0415 2.00000
133 -16.9828 2.00000
134 -16.9687 2.00000
135 -16.9450 2.00000
136 -10.5304 2.00000
137 -10.5035 2.00000
138 -10.4737 2.00000
139 -10.4489 2.00000
140 -10.3891 2.00000
141 -10.3852 2.00000
142 -10.3450 2.00000
143 -10.3323 2.00000
144 -10.3196 2.00000
145 -9.2080 2.00000
146 -8.7754 2.00000
147 -8.7253 2.00000
148 -8.6878 2.00000
149 -8.6758 2.00000
150 -8.5642 2.00000
151 -8.5198 2.00000
152 -8.4182 2.00000
153 -8.3814 2.00000
154 -8.3372 2.00000
155 -8.3324 2.00000
156 -8.3166 2.00000
157 -8.2866 2.00000
158 -8.2142 2.00000
159 -8.1827 2.00000
160 -8.1656 2.00000
161 -8.1333 2.00000
162 -8.1087 2.00000
163 -8.0582 2.00000
164 -7.9484 2.00000
165 -7.9126 2.00000
166 -7.8881 2.00000
167 -7.8630 2.00000
168 -7.8484 2.00000
169 -7.8241 2.00000
170 -7.7364 2.00000
171 -7.7157 2.00000
172 -7.6762 2.00000
173 -7.6227 2.00000
174 -7.5594 2.00000
175 -7.4986 2.00000
176 -7.2632 2.00000
177 -7.2263 2.00000
178 -7.2071 2.00000
179 -7.2002 2.00000
180 -7.1574 2.00000
181 -7.1216 2.00000
182 -7.1018 2.00000
183 -7.0543 2.00000
184 -6.9825 2.00000
185 -6.9392 2.00000
186 -6.6589 2.00000
187 -6.6426 2.00000
188 -6.6014 2.00000
189 -6.5535 2.00000
190 -6.4980 2.00000
191 -6.4768 2.00000
192 -6.4580 2.00000
193 -6.4470 2.00000
194 -6.4214 2.00000
195 -6.4096 2.00000
196 -6.3728 2.00000
197 -6.2936 2.00000
198 -6.2688 2.00000
199 -6.2425 2.00000
200 -6.2154 2.00000
201 -6.1750 2.00000
202 -6.1196 2.00000
203 -6.0860 2.00000
204 -6.0531 2.00000
205 -6.0380 2.00000
206 -6.0228 2.00000
207 -5.9763 2.00000
208 -5.9296 2.00000
209 -5.9188 2.00000
210 -5.8949 2.00000
211 -5.7980 2.00000
212 -5.7840 2.00000
213 -5.7097 2.00000
214 -5.7003 2.00000
215 -5.6641 2.00000
216 -5.6250 2.00000
217 -5.4824 2.00000
218 -5.4687 2.00000
219 -5.4423 2.00000
220 -5.3898 2.00000
221 -5.3816 2.00000
222 -5.3693 2.00000
223 -5.3595 2.00000
224 -5.3536 2.00000
225 -5.3423 2.00000
226 -5.3201 2.00000
227 -5.3108 2.00000
228 -5.2937 2.00000
229 -5.2869 2.00000
230 -5.2674 2.00000
231 -5.2592 2.00000
232 -5.2556 2.00000
233 -5.2392 2.00000
234 -5.2331 2.00000
235 -5.2175 2.00000
236 -5.2048 2.00000
237 -5.1914 2.00000
238 -5.1859 2.00000
239 -5.1653 2.00000
240 -5.1566 2.00000
241 -5.1550 2.00000
242 -5.1462 2.00000
243 -5.1401 2.00000
244 -5.1349 2.00000
245 -5.1264 2.00000
246 -5.1188 2.00000
247 -5.1080 2.00000
248 -5.0973 2.00000
249 -5.0910 2.00000
250 -5.0877 2.00000
251 -5.0801 2.00000
252 -5.0754 2.00000
253 -5.0676 2.00000
254 -5.0562 2.00000
255 -5.0487 2.00000
256 -5.0390 2.00000
257 -5.0328 2.00000
258 -5.0252 2.00000
259 -5.0093 2.00000
260 -5.0042 2.00000
261 -4.9863 2.00000
262 -4.9761 2.00000
263 -4.9748 2.00000
264 -4.9633 2.00000
265 -4.9602 2.00000
266 -4.9400 2.00000
267 -4.9341 2.00000
268 -4.9249 2.00000
269 -4.9050 2.00000
270 -4.8969 2.00000
271 -4.8823 2.00000
272 -4.8672 2.00000
273 -4.8560 2.00000
274 -4.8370 2.00000
275 -4.8249 2.00000
276 -4.8196 2.00000
277 -4.7979 2.00000
278 -4.7734 2.00000
279 -4.7339 2.00000
280 -3.7351 2.00000
281 -3.6684 2.00000
282 -3.6306 2.00000
283 -3.6230 2.00000
284 -3.6150 2.00000
285 -3.5485 2.00000
286 -3.5217 2.00000
287 -3.5093 2.00000
288 -3.4939 2.00000
289 -3.4793 2.00000
290 -3.4306 2.00000
291 -3.4109 2.00000
292 -3.3915 2.00000
293 -3.3609 2.00000
294 -3.3477 2.00000
295 -3.3237 2.00000
296 -3.3012 2.00000
297 -3.2238 2.00000
298 -3.0570 2.00000
299 -3.0431 2.00000
300 -3.0373 2.00000
301 -3.0078 2.00000
302 -3.0070 2.00000
303 -2.9857 2.00000
304 -2.9711 2.00000
305 -2.9400 2.00000
306 -2.9354 2.00000
307 -2.9264 2.00000
308 -2.9135 2.00000
309 -2.9027 2.00000
310 -2.8912 2.00000
311 -2.8856 2.00000
312 -2.8785 2.00000
313 -2.8755 2.00000
314 -2.8680 2.00000
315 -2.8545 2.00000
316 -2.8421 2.00000
317 -2.8290 2.00000
318 -2.8106 2.00000
319 -2.8053 2.00000
320 -2.7844 2.00000
321 -2.7727 2.00000
322 -2.7563 2.00000
323 -2.7443 2.00000
324 -2.7354 2.00000
325 -2.7173 2.00000
326 -2.6975 2.00000
327 -2.6897 2.00000
328 -2.6607 2.00000
329 -2.6494 2.00000
330 -2.6476 2.00000
331 -2.6361 2.00000
332 -2.6246 2.00000
333 -2.6015 2.00000
334 -2.5879 2.00000
335 -2.5750 2.00000
336 -2.5606 2.00000
337 -2.5518 2.00000
338 -2.5450 2.00000
339 -2.5237 2.00000
340 -2.5127 2.00000
341 -2.5123 2.00000
342 -2.4965 2.00000
343 -2.4873 2.00000
344 -2.4832 2.00000
345 -2.4790 2.00000
346 -2.4609 2.00000
347 -2.4546 2.00000
348 -2.4467 2.00000
349 -2.4405 2.00000
350 -2.4150 2.00000
351 -2.4085 2.00000
352 -2.4004 2.00000
353 -2.3929 2.00000
354 -2.3868 2.00000
355 -2.3712 2.00000
356 -2.3615 2.00000
357 -2.3491 2.00000
358 -2.3403 2.00000
359 -2.3258 2.00000
360 -2.3128 2.00000
361 -2.3005 2.00000
362 -2.2778 2.00000
363 -2.2738 2.00000
364 -2.2582 2.00000
365 -2.2498 2.00000
366 -2.2399 2.00000
367 -2.2181 2.00000
368 -2.1998 2.00000
369 -2.1849 2.00000
370 -2.1733 2.00000
371 -2.1649 2.00000
372 -2.1419 2.00000
373 -2.1270 2.00000
374 -2.1219 2.00000
375 -2.1193 2.00000
376 -2.1031 2.00000
377 -2.0921 2.00000
378 -2.0812 2.00000
379 -2.0748 2.00000
380 -2.0637 2.00000
381 -2.0527 2.00000
382 -2.0424 2.00000
383 -2.0360 2.00000
384 -2.0338 2.00000
385 -2.0158 2.00000
386 -2.0055 2.00000
387 -2.0034 2.00000
388 -1.9939 2.00000
389 -1.9804 2.00000
390 -1.9753 2.00000
391 -1.9635 2.00000
392 -1.9534 2.00000
393 -1.9429 2.00000
394 -1.9374 2.00000
395 -1.9138 2.00000
396 -1.9044 2.00000
397 -1.8970 2.00000
398 -1.8853 2.00000
399 -1.8798 2.00000
400 -1.8730 2.00000
401 -1.8679 2.00000
402 -1.8562 2.00000
403 -1.8460 2.00000
404 -1.8386 2.00000
405 -1.8257 2.00000
406 -1.8175 2.00000
407 -1.8138 2.00000
408 -1.7980 2.00000
409 -1.7927 2.00000
410 -1.7863 2.00000
411 -1.7710 2.00000
412 -1.7648 2.00000
413 -1.7564 2.00000
414 -1.7442 2.00000
415 -1.7360 2.00000
416 -1.7201 2.00000
417 -1.7105 2.00000
418 -1.7025 2.00000
419 -1.6960 2.00000
420 -1.6910 2.00000
421 -1.6844 2.00000
422 -1.6667 2.00000
423 -1.6661 2.00000
424 -1.6552 2.00000
425 -1.6476 2.00000
426 -1.6332 2.00000
427 -1.6118 2.00000
428 -1.6079 2.00000
429 -1.6022 2.00000
430 -1.5861 2.00000
431 -1.5826 2.00000
432 -1.5725 2.00000
433 -1.5683 2.00000
434 -1.5623 2.00000
435 -1.5591 2.00000
436 -1.5439 2.00000
437 -1.5340 2.00000
438 -1.5184 2.00000
439 -1.5066 2.00000
440 -1.4869 2.00000
441 -1.4742 2.00000
442 -1.4720 2.00000
443 -1.4477 2.00000
444 -1.4374 2.00000
445 -1.4179 2.00000
446 -1.4011 2.00000
447 -1.4005 2.00000
448 -1.3833 2.00000
449 -1.3739 2.00000
450 -1.3708 2.00000
451 -1.3610 2.00000
452 -1.3503 2.00000
453 -1.3404 2.00000
454 -1.3339 2.00000
455 -1.3271 2.00000
456 -1.3152 2.00000
457 -1.3068 2.00000
458 -1.2997 2.00000
459 -1.2871 2.00000
460 -1.2759 2.00000
461 -1.2572 2.00000
462 -1.2487 2.00000
463 -1.2273 2.00000
464 -1.2180 2.00000
465 -1.2144 2.00000
466 -1.2058 2.00000
467 -1.2044 2.00000
468 -1.1844 2.00000
469 -1.1719 2.00000
470 -1.1695 2.00000
471 -1.1488 2.00000
472 -1.1302 2.00000
473 -1.1172 2.00000
474 -1.1038 2.00000
475 -1.0821 2.00000
476 -1.0790 2.00000
477 -1.0674 2.00000
478 -1.0477 2.00000
479 -1.0297 2.00000
480 -1.0154 2.00000
481 -1.0057 2.00000
482 -0.9948 2.00000
483 -0.9864 2.00000
484 -0.9635 2.00000
485 -0.9606 2.00000
486 -0.9408 2.00000
487 -0.9323 2.00000
488 -0.9198 2.00000
489 -0.9076 2.00000
490 -0.9039 2.00000
491 -0.8902 2.00000
492 -0.8807 2.00000
493 -0.8708 2.00000
494 -0.8613 2.00000
495 -0.8467 2.00000
496 -0.8416 2.00000
497 -0.8305 2.00000
498 -0.8173 2.00000
499 -0.8097 2.00000
500 -0.8038 2.00000
501 -0.7971 2.00000
502 -0.7857 2.00000
503 -0.7767 2.00000
504 -0.7645 2.00000
505 -0.7464 2.00000
506 -0.7380 2.00000
507 -0.7298 2.00000
508 -0.7204 2.00000
509 -0.7119 2.00000
510 -0.7086 2.00000
511 -0.7043 2.00000
512 -0.6980 2.00000
513 -0.6889 2.00000
514 -0.6756 2.00000
515 -0.6607 2.00000
516 -0.6555 2.00000
517 -0.6445 2.00000
518 -0.6319 2.00000
519 -0.6252 2.00000
520 -0.6040 2.00000
521 -0.5962 2.00000
522 -0.5924 2.00000
523 -0.5826 2.00000
524 -0.5756 2.00000
525 -0.5717 2.00000
526 -0.5623 2.00000
527 -0.5461 2.00000
528 -0.5300 2.00000
529 -0.5260 2.00000
530 -0.5098 2.00000
531 -0.4969 2.00000
532 -0.4862 2.00000
533 -0.4713 2.00000
534 -0.4493 2.00000
535 -0.4388 2.00001
536 -0.4287 2.00001
537 -0.4248 2.00001
538 -0.4186 2.00001
539 -0.4022 2.00002
540 -0.3847 2.00003
541 -0.3794 2.00004
542 -0.3718 2.00005
543 -0.3587 2.00007
544 -0.3453 2.00010
545 -0.3377 2.00012
546 -0.3236 2.00018
547 -0.3168 2.00022
548 -0.3095 2.00027
549 -0.2986 2.00037
550 -0.2895 2.00046
551 -0.2790 2.00061
552 -0.2627 2.00092
553 -0.2413 2.00153
554 -0.2358 2.00174
555 -0.2252 2.00222
556 -0.2213 2.00242
557 -0.2027 2.00362
558 -0.1752 2.00633
559 -0.1668 2.00743
560 -0.1362 2.01289
561 -0.1307 2.01414
562 -0.1158 2.01800
563 -0.0983 2.02340
564 -0.0902 2.02626
565 -0.0715 2.03355
566 -0.0422 2.04661
567 -0.0296 2.05243
568 0.0246 2.07053
569 0.0383 2.07058
570 0.0781 2.04889
571 0.0844 2.04148
572 0.0976 2.02131
573 0.1101 1.99620
574 0.1359 1.92292
575 0.1457 1.88652
576 0.1863 1.68552
577 5.6918 0.00000
578 6.6803 0.00000
579 6.7139 0.00000
580 6.7320 0.00000
581 6.7601 0.00000
582 6.8327 0.00000
583 6.8708 0.00000
584 7.3202 0.00000
585 7.3862 0.00000
586 7.4236 0.00000
587 7.4519 0.00000
588 7.4716 0.00000
589 7.4766 0.00000
590 7.5109 0.00000
591 7.5208 0.00000
592 7.5382 0.00000
593 7.5731 0.00000
594 7.6159 0.00000
595 7.6439 0.00000
596 7.9268 0.00000
597 7.9524 0.00000
598 7.9773 0.00000
599 8.0098 0.00000
600 8.0484 0.00000
601 8.0715 0.00000
602 8.0776 0.00000
603 8.1323 0.00000
604 8.1608 0.00000
605 8.1807 0.00000
606 8.2250 0.00000
607 8.2325 0.00000
608 8.2659 0.00000
609 8.3188 0.00000
610 8.3311 0.00000
611 8.3627 0.00000
612 8.3826 0.00000
613 8.4041 0.00000
614 8.4195 0.00000
615 8.4477 0.00000
616 8.4626 0.00000
617 8.4899 0.00000
618 8.5301 0.00000
619 8.5738 0.00000
620 8.5958 0.00000
621 8.5988 0.00000
622 8.6385 0.00000
623 8.6575 0.00000
624 8.6679 0.00000
625 8.6876 0.00000
626 8.7094 0.00000
627 8.7466 0.00000
628 8.7547 0.00000
629 8.7715 0.00000
630 8.7782 0.00000
631 8.8015 0.00000
632 8.8132 0.00000
633 8.8442 0.00000
634 8.8762 0.00000
635 8.9133 0.00000
636 8.9279 0.00000
637 8.9452 0.00000
638 8.9651 0.00000
639 9.0018 0.00000
640 9.0066 0.00000
641 9.0273 0.00000
642 9.0305 0.00000
643 9.0573 0.00000
644 9.0694 0.00000
645 9.0803 0.00000
646 9.1008 0.00000
647 9.1140 0.00000
648 9.1288 0.00000
649 9.1410 0.00000
650 9.1545 0.00000
651 9.1985 0.00000
652 9.2063 0.00000
653 9.2169 0.00000
654 9.2248 0.00000
655 9.2463 0.00000
656 9.2606 0.00000
657 9.2770 0.00000
658 9.2870 0.00000
659 9.3131 0.00000
660 9.3243 0.00000
661 9.3275 0.00000
662 9.3516 0.00000
663 9.3683 0.00000
664 9.3695 0.00000
665 9.3778 0.00000
666 9.4084 0.00000
667 9.4248 0.00000
668 9.4321 0.00000
669 9.4456 0.00000
670 9.4519 0.00000
671 9.4800 0.00000
672 9.4924 0.00000
673 9.5098 0.00000
674 9.5264 0.00000
675 9.5404 0.00000
676 9.5422 0.00000
677 9.5620 0.00000
678 9.5809 0.00000
679 9.5988 0.00000
680 9.6050 0.00000
681 9.6134 0.00000
682 9.6312 0.00000
683 9.6377 0.00000
684 9.6491 0.00000
685 9.6765 0.00000
686 9.6845 0.00000
687 9.6995 0.00000
688 9.7152 0.00000
689 9.7210 0.00000
690 9.7310 0.00000
691 9.7434 0.00000
692 9.7538 0.00000
693 9.7636 0.00000
694 9.7774 0.00000
695 9.7985 0.00000
696 9.8229 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.907 26.382 0.001 -0.002 0.000 0.002 -0.004 0.001
26.382 36.817 0.002 -0.003 0.000 0.003 -0.006 0.001
0.001 0.002 4.237 -0.000 0.000 7.900 -0.001 0.000
-0.002 -0.003 -0.000 4.237 -0.000 -0.001 7.900 -0.000
0.000 0.000 0.000 -0.000 4.236 0.000 -0.000 7.898
0.002 0.003 7.900 -0.001 0.000 14.739 -0.001 0.001
-0.004 -0.006 -0.001 7.900 -0.000 -0.001 14.740 -0.000
0.001 0.001 0.000 -0.000 7.898 0.001 -0.000 14.737
total augmentation occupancy for first ion, spin component: 1
13.253 -7.017 0.099 0.271 0.062 -0.036 -0.109 -0.024
-7.017 3.846 -0.072 -0.153 -0.045 0.023 0.061 0.015
0.099 -0.072 6.054 0.015 -0.310 -1.994 -0.004 0.120
0.271 -0.153 0.015 6.500 -0.110 -0.004 -2.174 0.038
0.062 -0.045 -0.310 -0.110 5.711 0.120 0.038 -1.863
-0.036 0.023 -1.994 -0.004 0.120 0.677 0.001 -0.046
-0.109 0.061 -0.004 -2.174 0.038 0.001 0.746 -0.014
-0.024 0.015 0.120 0.038 -1.863 -0.046 -0.014 0.627
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13830.87704-13469.45857-11097.60734 173.55277 350.00062 152.20182
Hartree 9403.99304 9519.74897 10072.31479 82.32733 168.80482 63.59114
E(xc) -5309.52653 -5308.98559 -5306.15494 0.16123 0.33366 0.18023
Local -12399.20367-12832.54952-15549.20577 -250.49311 -493.22598 -201.79199
n-local -1146.21452 -1145.78305 -1057.41958 2.70916 3.15872 1.03699
augment 587.73107 586.30989 566.87774 -0.53157 -1.70887 -0.95147
Kinetic 21256.11513 21209.92170 20847.71507 -6.19932 -40.40807 -21.75163
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3365250 -12.1501814 -94.8340131 1.5265065 -13.0450995 -7.4849049
in kB -4.6833109 -6.0946740 -47.5698575 0.7657136 -6.5435755 -3.7545164
external PRESSURE = -19.4492808 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.711E+00 -.208E+02 0.137E+02 0.565E+00 0.204E+02 -.125E+02 0.193E+00 0.359E+00 -.142E+01 -.147E-02 0.681E-02 0.482E-02
0.102E+02 -.186E+01 -.408E+01 -.102E+02 0.391E+01 0.450E+01 0.210E-01 -.214E+01 -.600E+00 0.233E-02 0.171E-02 -.535E-02
0.112E+02 -.175E+01 0.667E+01 -.103E+02 0.179E+01 -.593E+01 -.108E+01 -.298E+00 -.510E+00 -.127E-02 0.278E-02 -.193E-02
0.805E+01 -.109E+01 -.810E+01 -.900E+01 0.121E+01 0.817E+01 0.100E+01 -.283E+00 0.649E-01 -.918E-03 0.198E-03 -.548E-02
0.407E+02 -.136E+02 0.421E+02 -.429E+02 0.109E+02 -.447E+02 0.211E+01 0.270E+01 0.260E+01 0.149E-02 -.129E-03 -.392E-02
0.389E+01 -.506E+02 0.419E+02 -.656E+01 0.535E+02 -.450E+02 0.281E+01 -.319E+01 0.295E+01 -.117E-03 0.292E-02 0.586E-02
0.101E+02 0.131E+02 0.145E+02 -.882E+01 -.120E+02 -.130E+02 -.126E+01 -.111E+01 -.178E+01 -.105E-02 0.974E-03 0.229E-02
-.115E+02 0.530E+02 -.216E+02 0.950E+01 -.565E+02 0.231E+02 0.175E+01 0.344E+01 -.161E+01 0.100E-02 0.459E-02 0.460E-02
-.620E+01 0.721E+01 -.129E+01 0.473E+01 -.704E+01 0.753E+00 0.155E+01 -.116E+00 0.379E+00 -.271E-02 -.274E-02 0.168E-02
0.558E+02 0.261E+01 -.473E+02 -.572E+02 -.115E+01 0.501E+02 0.140E+01 -.140E+01 -.259E+01 0.633E-03 -.315E-02 -.486E-02
0.140E+02 0.567E+00 0.241E+01 -.132E+02 -.372E+00 -.217E+01 -.830E+00 -.303E+00 -.743E-01 -.289E-04 -.625E-02 -.457E-02
0.772E+01 -.301E+01 -.723E+01 -.866E+01 0.229E+01 0.637E+01 0.907E+00 0.781E+00 0.933E+00 -.233E-02 -.243E-02 -.303E-02
-.643E+02 0.116E+02 0.244E+02 0.668E+02 -.108E+02 -.255E+02 -.247E+01 -.641E+00 0.109E+01 0.163E-02 0.401E-03 -.118E-02
0.135E+02 0.134E+02 -.392E+01 -.126E+02 -.139E+02 0.341E+01 -.797E+00 0.579E+00 0.474E+00 -.234E-02 0.166E-02 0.570E-02
-.215E+01 0.243E+01 0.124E+01 0.235E+01 -.258E+01 -.195E+01 -.264E+00 -.139E-01 0.591E+00 0.879E-03 -.635E-03 0.357E-02
0.107E+02 -.444E+01 -.346E+01 -.109E+02 0.331E+01 0.315E+01 0.499E-01 0.125E+01 0.395E+00 0.600E-03 -.252E-02 0.338E-02
-.411E+02 0.122E+02 0.198E+02 0.454E+02 -.115E+02 -.214E+02 -.428E+01 -.650E+00 0.145E+01 -.795E-03 -.377E-02 0.218E-02
0.393E+02 0.747E+01 -.421E+02 -.420E+02 -.434E+01 0.448E+02 0.274E+01 -.300E+01 -.250E+01 0.107E-02 0.482E-03 -.138E-02
-.534E+01 0.730E+01 -.998E+01 0.413E+01 -.647E+01 0.912E+01 0.976E+00 -.820E+00 0.764E+00 0.785E-03 0.317E-02 -.919E-04
0.261E+02 -.413E+01 -.138E+02 -.241E+02 0.267E+01 0.119E+02 -.200E+01 0.150E+01 0.200E+01 0.125E-02 0.206E-02 -.830E-03
-.439E+02 0.953E+01 0.280E+02 0.487E+02 -.878E+01 -.290E+02 -.478E+01 -.679E+00 0.873E+00 0.166E-02 -.452E-03 -.130E-02
0.453E+02 0.804E+01 -.431E+02 -.471E+02 -.486E+01 0.450E+02 0.181E+01 -.291E+01 -.183E+01 -.632E-03 -.438E-02 0.901E-03
0.113E+00 -.633E+01 -.342E-01 -.822E+00 0.693E+01 -.758E+00 0.690E+00 -.600E+00 0.610E+00 0.188E-03 -.582E-03 -.760E-03
0.115E+02 -.998E+01 -.404E+01 -.102E+02 0.824E+01 0.343E+01 -.133E+01 0.169E+01 0.553E+00 0.854E-03 -.159E-02 -.388E-03
0.488E+01 -.261E+02 0.182E+02 -.398E+01 0.250E+02 -.168E+02 -.871E+00 0.103E+01 -.145E+01 0.743E-03 0.410E-02 0.522E-02
-.166E+02 -.157E+01 0.216E+01 0.153E+02 0.195E+01 -.133E+01 0.142E+01 -.303E+00 -.685E+00 -.120E-02 0.230E-02 -.426E-02
0.561E+01 0.629E-01 0.158E+02 -.545E+01 -.475E+00 -.151E+02 -.305E+00 0.422E+00 -.841E+00 -.267E-04 -.778E-03 0.140E-02
-.270E+01 0.722E+01 0.512E+01 0.283E+01 -.651E+01 -.483E+01 -.315E-01 -.828E+00 -.686E-01 0.117E-02 -.165E-02 -.477E-02
0.964E+01 -.129E+02 -.354E+01 -.820E+01 0.125E+02 0.396E+01 -.147E+01 0.413E+00 -.336E+00 0.165E-02 0.629E-04 -.451E-02
-.133E+01 -.535E+02 0.521E+02 -.163E+01 0.554E+02 -.544E+02 0.295E+01 -.189E+01 0.240E+01 0.146E-02 0.322E-02 0.449E-02
0.152E+02 0.716E+01 -.185E+01 -.140E+02 -.717E+01 0.266E+01 -.117E+01 0.238E-01 -.924E+00 0.135E-02 0.882E-03 -.607E-03
-.396E+01 0.597E+02 -.248E+02 0.292E+01 -.634E+02 0.260E+02 0.924E+00 0.359E+01 -.125E+01 0.113E-02 0.308E-02 0.337E-02
-.783E+01 0.662E+01 -.577E+01 0.717E+01 -.627E+01 0.463E+01 0.760E+00 -.377E+00 0.112E+01 -.216E-03 -.394E-02 -.187E-03
0.847E+01 0.470E+01 -.434E+01 -.663E+01 -.467E+01 0.309E+01 -.174E+01 0.119E+00 0.136E+01 -.946E-03 -.512E-02 -.286E-02
-.250E+02 0.648E+01 -.378E+02 0.275E+02 -.860E+01 0.410E+02 -.249E+01 0.192E+01 -.317E+01 -.195E-02 -.231E-02 -.242E-02
0.442E+02 -.126E+02 0.269E+02 -.483E+02 0.109E+02 -.284E+02 0.402E+01 0.174E+01 0.130E+01 0.125E-02 -.786E-03 -.160E-02
-.449E+01 0.126E+02 -.527E+01 0.347E+01 -.122E+02 0.449E+01 0.109E+01 -.461E+00 0.770E+00 0.262E-03 -.387E-03 -.508E-03
-.894E+01 0.111E+02 -.618E+01 0.864E+01 -.118E+02 0.615E+01 0.290E+00 0.690E+00 -.537E-01 0.253E-02 -.352E-03 0.501E-02
0.861E+01 0.191E+01 -.107E+01 -.833E+01 -.168E+01 0.861E+00 -.326E+00 -.320E+00 0.300E+00 0.198E-03 -.520E-03 0.124E-02
0.171E+01 0.716E+01 -.281E+01 -.111E+01 -.723E+01 0.264E+01 -.512E+00 0.121E+00 0.122E+00 -.354E-03 -.222E-02 0.166E-02
0.684E+01 -.402E+01 -.337E+01 -.590E+01 0.250E+01 0.331E+01 -.103E+01 0.149E+01 0.433E-01 -.340E-03 -.445E-03 0.149E-02
-.763E+01 0.544E+01 0.873E+01 0.706E+01 -.545E+01 -.830E+01 0.624E+00 0.168E+00 -.291E+00 -.179E-02 0.225E-02 -.576E-03
-.738E+01 0.112E+02 0.722E+00 0.584E+01 -.915E+01 -.346E+00 0.159E+01 -.200E+01 -.479E+00 0.278E-03 0.312E-02 0.234E-02
0.144E+02 -.309E+00 -.155E+02 -.122E+02 -.804E-01 0.140E+02 -.216E+01 0.343E+00 0.166E+01 -.572E-03 0.336E-02 0.695E-03
0.130E+02 -.247E+01 0.375E+01 -.117E+02 0.210E+01 -.370E+01 -.121E+01 0.436E+00 -.146E+00 0.112E-03 0.764E-06 -.107E-02
-.112E+02 0.735E+01 -.117E+01 0.114E+02 -.770E+01 0.141E+01 -.471E-01 0.403E+00 -.336E+00 -.518E-03 -.292E-02 0.316E-04
-.748E+01 -.272E+01 -.143E+01 0.661E+01 0.386E+01 0.124E+01 0.100E+01 -.125E+01 0.190E+00 0.124E-02 -.352E-03 -.312E-02
0.241E+01 -.129E+02 0.153E+01 -.114E+01 0.123E+02 -.108E+01 -.141E+01 0.677E+00 -.493E+00 0.499E-04 -.437E-03 -.437E-03
-.378E+01 -.170E+02 0.126E+02 0.440E+01 0.171E+02 -.118E+02 -.716E+00 0.425E-01 -.793E+00 0.592E-03 0.734E-02 0.445E-02
-.602E+02 -.654E+01 -.216E+02 0.637E+02 0.536E+01 0.232E+02 -.348E+01 0.110E+01 -.161E+01 -.146E-02 0.272E-02 -.494E-02
-.223E+01 -.709E+01 0.845E+01 0.277E+01 0.656E+01 -.825E+01 -.567E+00 0.423E+00 -.134E+00 0.114E-02 0.110E-02 -.107E-02
-.157E+02 0.568E+01 0.766E+00 0.149E+02 -.574E+01 -.226E+00 0.842E+00 0.131E+00 -.246E+00 -.142E-02 0.158E-02 -.916E-02
-.254E+01 -.600E+01 -.440E+01 0.399E+01 0.604E+01 0.449E+01 -.150E+01 -.664E-01 -.265E-02 -.294E-02 0.239E-03 -.364E-02
-.647E+01 -.600E+02 0.455E+02 0.379E+01 0.615E+02 -.478E+02 0.282E+01 -.165E+01 0.220E+01 -.742E-03 0.481E-02 0.533E-02
0.378E+01 0.154E+02 -.360E+01 -.302E+01 -.150E+02 0.448E+01 -.824E+00 -.358E+00 -.958E+00 -.137E-04 0.561E-03 0.239E-02
-.177E+02 0.567E+02 -.209E+02 0.161E+02 -.604E+02 0.221E+02 0.161E+01 0.350E+01 -.126E+01 -.178E-02 0.372E-02 0.714E-02
-.853E+01 0.641E+01 -.237E+01 0.795E+01 -.584E+01 0.211E+01 0.726E+00 -.477E+00 0.285E+00 0.313E-02 -.475E-02 0.134E-02
-.703E+01 0.626E+01 -.264E+01 0.866E+01 -.727E+01 0.202E+01 -.165E+01 0.103E+01 0.602E+00 -.128E-02 -.314E-02 -.691E-02
-.107E+01 -.105E+01 0.718E+01 0.107E+01 0.112E+01 -.704E+01 0.409E-02 0.322E-01 -.492E-01 0.257E-02 -.614E-02 -.351E-02
-.124E+02 0.301E+01 0.810E+01 0.116E+02 -.324E+01 -.762E+01 0.692E+00 0.251E+00 -.460E+00 0.752E-03 -.276E-02 -.614E-02
-.242E+02 0.206E+01 -.957E+01 0.225E+02 -.255E+01 0.847E+01 0.192E+01 0.355E+00 0.112E+01 -.161E-02 -.872E-03 0.120E-03
-.134E+01 0.432E+01 -.431E+01 0.188E+01 -.545E+01 0.433E+01 -.541E+00 0.144E+01 -.174E+00 0.659E-03 -.162E-03 0.811E-02
-.243E+01 0.121E+00 -.464E+01 0.260E+01 0.187E+00 0.462E+01 -.218E+00 -.345E+00 0.763E-01 -.144E-02 -.108E-02 0.227E-02
-.244E+01 0.802E+01 -.947E+01 0.266E+01 -.754E+01 0.929E+01 -.136E+00 -.460E+00 0.154E+00 0.409E-03 -.446E-02 0.484E-02
-.502E+02 0.153E+02 0.184E+02 0.550E+02 -.136E+02 -.199E+02 -.509E+01 -.177E+01 0.151E+01 0.891E-03 -.160E-02 0.130E-02
-.188E+02 0.334E+01 0.539E+01 0.183E+02 -.321E+01 -.500E+01 0.387E+00 -.332E-01 -.345E+00 -.752E-04 -.186E-03 -.226E-02
-.167E+02 -.197E+01 -.261E+01 0.156E+02 0.180E+01 0.213E+01 0.108E+01 -.774E-01 0.359E+00 -.108E-02 0.475E-02 0.118E-02
0.333E+01 0.763E+00 -.335E+01 -.191E+01 -.155E-01 0.380E+01 -.154E+01 -.845E+00 -.374E+00 -.490E-03 0.225E-02 -.182E-02
0.707E+00 -.441E+01 -.452E+00 0.541E+00 0.462E+01 0.647E+00 -.121E+01 -.338E+00 -.248E+00 -.185E-02 0.651E-03 -.540E-03
0.221E+02 -.791E+00 -.356E+02 -.247E+02 0.257E+01 0.391E+02 0.291E+01 -.166E+01 -.356E+01 0.916E-03 -.341E-02 0.274E-02
-.899E+01 -.121E+02 -.756E+01 0.815E+01 0.122E+02 0.664E+01 0.996E+00 -.877E-01 0.754E+00 -.158E-02 0.508E-03 -.176E-02
0.117E+02 0.313E+01 0.588E+01 -.997E+01 -.272E+01 -.576E+01 -.183E+01 -.537E+00 -.108E+00 -.705E-03 0.138E-03 0.184E-02
0.137E+02 -.672E+02 -.710E+02 -.164E+02 0.806E+02 0.877E+02 0.263E+01 -.135E+02 -.166E+02 0.134E-03 0.830E-02 0.321E-02
0.156E+02 0.240E+02 0.523E+02 -.152E+02 -.353E+02 -.676E+02 -.295E+00 0.115E+02 0.152E+02 0.101E-02 0.347E-02 -.688E-02
-.437E+01 -.518E+02 0.809E+02 0.607E+01 0.631E+02 -.959E+02 -.165E+01 -.111E+02 0.151E+02 -.296E-02 0.109E-01 0.590E-02
0.380E+02 0.341E+02 -.105E+03 -.389E+02 -.455E+02 0.122E+03 0.869E+00 0.113E+02 -.174E+02 0.924E-03 -.457E-02 -.990E-02
0.587E+02 -.160E+01 0.769E+02 -.709E+02 0.277E+01 -.920E+02 0.123E+02 -.115E+01 0.150E+02 -.193E-02 0.312E-03 -.270E-02
0.543E+02 0.127E+02 -.782E+02 -.670E+02 -.166E+02 0.938E+02 0.126E+02 0.386E+01 -.156E+02 -.304E-02 0.224E-02 -.788E-02
-.524E+01 -.657E+02 -.590E+02 0.170E+02 0.755E+02 0.739E+02 -.118E+02 -.976E+01 -.149E+02 0.459E-02 -.762E-03 -.656E-02
-.300E+02 -.679E+02 -.435E+02 0.426E+02 0.788E+02 0.576E+02 -.126E+02 -.110E+02 -.141E+02 0.782E-03 -.170E-02 -.177E-02
0.260E+02 -.258E+02 0.779E+02 -.303E+02 0.333E+02 -.901E+02 0.428E+01 -.739E+01 0.122E+02 0.731E-03 0.221E-03 -.218E-02
-.187E+01 0.939E+02 -.765E+02 0.470E+01 -.108E+03 0.934E+02 -.284E+01 0.137E+02 -.168E+02 -.156E-02 0.693E-02 0.975E-02
0.483E+02 0.368E+02 0.449E+02 -.585E+02 -.421E+02 -.578E+02 0.103E+02 0.540E+01 0.128E+02 0.369E-02 0.244E-02 0.522E-03
0.372E+02 -.892E+01 -.735E+02 -.471E+02 0.153E+02 0.900E+02 0.101E+02 -.635E+01 -.164E+02 -.918E-03 0.517E-02 0.947E-02
-.405E+02 -.806E+01 -.446E+02 0.518E+02 0.747E+00 0.612E+02 -.115E+02 0.741E+01 -.165E+02 -.181E-02 0.690E-02 0.858E-02
-.234E+02 -.375E+02 0.917E+02 0.343E+02 0.377E+02 -.107E+03 -.110E+02 -.213E+00 0.148E+02 -.377E-02 0.757E-02 0.774E-02
-.653E+01 -.246E+02 -.495E+02 0.939E+01 0.345E+02 0.620E+02 -.281E+01 -.972E+01 -.126E+02 -.205E-02 0.439E-04 -.347E-02
0.152E+02 0.630E+02 0.564E+02 -.105E+02 -.768E+02 -.737E+02 -.477E+01 0.139E+02 0.172E+02 -.300E-02 -.544E-02 -.685E-02
0.187E+02 -.394E+02 0.663E+02 -.216E+02 0.506E+02 -.813E+02 0.299E+01 -.113E+02 0.150E+02 -.197E-02 -.100E-01 -.339E-02
0.318E+02 0.198E+02 -.833E+02 -.333E+02 -.304E+02 0.974E+02 0.160E+01 0.105E+02 -.141E+02 -.385E-03 0.576E-03 -.233E-02
0.461E+02 -.423E+02 0.772E+02 -.604E+02 0.521E+02 -.947E+02 0.143E+02 -.978E+01 0.176E+02 -.466E-02 -.415E-02 -.284E-02
0.597E+02 0.344E+02 -.908E+02 -.741E+02 -.423E+02 0.109E+03 0.142E+02 0.795E+01 -.183E+02 -.145E-02 -.580E-02 -.918E-02
-.972E+02 0.511E+02 0.720E+02 0.112E+03 -.598E+02 -.891E+02 -.150E+02 0.876E+01 0.170E+02 0.839E-03 -.319E-02 -.796E-02
-.301E+02 -.181E+02 -.251E+02 0.340E+02 0.274E+02 0.370E+02 -.399E+01 -.941E+01 -.119E+02 0.104E-02 0.208E-02 0.239E-02
0.748E+01 0.558E+02 0.710E+02 -.570E+01 -.687E+02 -.878E+02 -.178E+01 0.128E+02 0.168E+02 -.359E-03 0.147E-02 0.607E-02
0.325E+02 -.204E+02 0.718E+02 -.461E+02 0.277E+02 -.869E+02 0.135E+02 -.721E+01 0.152E+02 0.102E-02 0.242E-02 0.177E-02
0.508E+02 0.264E+02 -.887E+02 -.572E+02 -.372E+02 0.104E+03 0.637E+01 0.106E+02 -.155E+02 -.176E-02 -.792E-02 0.137E-02
0.586E+02 -.252E+02 0.713E+02 -.710E+02 0.325E+02 -.860E+02 0.124E+02 -.727E+01 0.147E+02 0.209E-02 -.496E-03 0.277E-02
0.436E+02 0.435E+02 -.602E+02 -.547E+02 -.537E+02 0.730E+02 0.111E+02 0.102E+02 -.127E+02 0.186E-02 -.245E-02 0.767E-02
-.271E+02 -.158E+02 -.650E+02 0.394E+02 0.236E+02 0.790E+02 -.125E+02 -.774E+01 -.138E+02 -.797E-02 -.197E-02 0.627E-02
-.426E+02 0.318E+02 0.677E+02 0.553E+02 -.369E+02 -.844E+02 -.126E+02 0.511E+01 0.167E+02 0.122E-02 -.214E-03 0.108E-01
-.215E+02 -.412E+02 -.467E+02 0.270E+02 0.522E+02 0.615E+02 -.547E+01 -.110E+02 -.146E+02 -.561E-03 -.584E-02 -.828E-03
-.491E+01 0.656E+02 0.511E+02 0.121E+02 -.778E+02 -.687E+02 -.720E+01 0.122E+02 0.174E+02 0.445E-03 0.113E-02 -.163E-02
0.297E+02 -.104E+02 0.597E+02 -.384E+02 0.181E+02 -.738E+02 0.864E+01 -.764E+01 0.141E+02 -.872E-04 0.302E-03 0.186E-02
0.154E+02 0.246E+02 -.650E+02 -.161E+02 -.344E+02 0.781E+02 0.664E+00 0.989E+01 -.130E+02 0.336E-02 0.321E-02 -.468E-02
0.723E+02 -.262E+02 0.768E+02 -.876E+02 0.326E+02 -.968E+02 0.152E+02 -.641E+01 0.199E+02 -.188E-04 0.360E-02 0.319E-02
0.519E+02 0.350E+02 -.786E+02 -.629E+02 -.418E+02 0.944E+02 0.112E+02 0.667E+01 -.156E+02 0.324E-02 0.269E-02 -.818E-03
-.817E+02 0.240E+02 0.698E+02 0.954E+02 -.291E+02 -.845E+02 -.137E+02 0.505E+01 0.147E+02 0.692E-03 -.556E-03 -.321E-02
-.535E+02 -.326E+02 -.318E+02 0.633E+02 0.407E+02 0.450E+02 -.990E+01 -.818E+01 -.131E+02 0.234E-02 -.199E-02 0.207E-02
-.209E+02 0.645E+02 0.766E+02 0.301E+02 -.801E+02 -.965E+02 -.913E+01 0.156E+02 0.199E+02 0.488E-03 -.502E-02 -.632E-03
0.451E+02 -.140E+02 0.563E+02 -.572E+02 0.195E+02 -.671E+02 0.121E+02 -.549E+01 0.109E+02 0.918E-03 -.242E-03 -.285E-02
-.306E+02 -.285E+01 -.538E+02 0.387E+02 -.839E+01 0.685E+02 -.802E+01 0.115E+02 -.146E+02 0.313E-03 0.152E-02 0.393E-02
0.496E+02 -.505E+02 0.626E+02 -.641E+02 0.599E+02 -.781E+02 0.145E+02 -.935E+01 0.155E+02 0.162E-02 -.204E-02 -.251E-02
0.598E+02 0.348E+02 -.741E+02 -.726E+02 -.432E+02 0.906E+02 0.129E+02 0.837E+01 -.164E+02 0.111E-02 -.142E-02 0.575E-03
-.470E+02 0.631E+02 0.482E+02 0.590E+02 -.751E+02 -.603E+02 -.123E+02 0.119E+02 0.120E+02 -.504E-03 -.684E-02 0.343E-02
0.119E+02 -.772E+02 -.772E+02 -.140E+02 0.916E+02 0.968E+02 0.198E+01 -.145E+02 -.195E+02 0.663E-03 0.654E-02 0.474E-02
0.165E+02 0.351E+02 0.655E+02 -.221E+02 -.474E+02 -.803E+02 0.559E+01 0.125E+02 0.146E+02 -.273E-03 0.391E-02 -.504E-02
-.295E+02 -.508E+02 0.851E+02 0.379E+02 0.619E+02 -.999E+02 -.838E+01 -.110E+02 0.149E+02 0.130E-02 0.540E-02 0.807E-02
-.409E+01 0.550E+02 -.699E+02 0.398E+01 -.686E+02 0.864E+02 0.676E-01 0.134E+02 -.166E+02 -.938E-05 -.746E-02 -.837E-02
0.324E+02 -.154E+02 0.733E+02 -.430E+02 0.182E+02 -.875E+02 0.106E+02 -.273E+01 0.141E+02 0.291E-02 -.131E-02 -.391E-02
0.391E+02 -.142E+02 -.564E+02 -.504E+02 0.194E+02 0.718E+02 0.114E+02 -.524E+01 -.152E+02 0.156E-02 -.347E-02 -.242E-02
-.527E+02 -.185E+02 -.852E+02 0.676E+02 0.209E+02 0.103E+03 -.149E+02 -.222E+01 -.175E+02 -.169E-04 -.117E-02 -.646E-02
-.326E+02 0.474E+01 0.651E+02 0.465E+02 -.883E+01 -.810E+02 -.139E+02 0.398E+01 0.159E+02 0.345E-02 0.223E-02 -.632E-02
0.277E+01 -.556E+02 -.731E+02 -.368E+01 0.674E+02 0.879E+02 0.972E+00 -.118E+02 -.147E+02 0.165E-02 0.170E-02 -.661E-02
-.434E+01 -.413E+02 0.459E+02 0.846E+01 0.519E+02 -.578E+02 -.417E+01 -.105E+02 0.118E+02 0.276E-02 -.981E-03 -.481E-02
-.165E+02 0.951E+02 -.723E+02 0.199E+02 -.109E+03 0.879E+02 -.342E+01 0.142E+02 -.155E+02 0.348E-02 0.442E-02 0.866E-02
0.363E+02 0.565E+02 0.345E+02 -.458E+02 -.640E+02 -.472E+02 0.952E+01 0.744E+01 0.126E+02 0.106E-02 0.129E-02 0.117E-02
0.256E+02 -.246E+02 -.698E+02 -.328E+02 0.368E+02 0.844E+02 0.734E+01 -.122E+02 -.146E+02 0.426E-03 0.361E-02 0.372E-02
-.514E+02 -.187E+01 -.358E+02 0.644E+02 -.704E+01 0.526E+02 -.130E+02 0.902E+01 -.168E+02 0.206E-02 0.529E-02 0.722E-02
-.739E+01 -.504E+02 0.900E+02 0.161E+02 0.534E+02 -.103E+03 -.871E+01 -.300E+01 0.130E+02 0.167E-02 0.516E-02 0.884E-02
0.151E+02 -.193E+02 -.389E+02 -.190E+02 0.297E+02 0.505E+02 0.388E+01 -.104E+02 -.115E+02 -.978E-03 -.543E-02 -.180E-02
-.253E+02 0.252E+02 0.829E+02 0.316E+02 -.340E+02 -.990E+02 -.618E+01 0.884E+01 0.161E+02 0.164E-02 -.758E-02 -.470E-02
0.120E+02 -.502E+02 0.549E+02 -.161E+02 0.642E+02 -.721E+02 0.401E+01 -.140E+02 0.173E+02 -.119E-02 -.649E-02 -.248E-02
0.325E+02 0.475E+02 -.387E+02 -.386E+02 -.590E+02 0.533E+02 0.615E+01 0.115E+02 -.144E+02 -.104E-02 0.263E-02 0.100E-02
0.665E+02 -.353E+02 0.665E+02 -.800E+02 0.451E+02 -.803E+02 0.135E+02 -.984E+01 0.138E+02 0.252E-02 -.412E-02 -.293E-02
-.386E+02 -.471E+01 -.873E+02 0.521E+02 0.875E+01 0.105E+03 -.136E+02 -.406E+01 -.176E+02 -.152E-02 -.228E-02 -.227E-02
-.200E+02 0.304E+02 0.664E+02 0.344E+02 -.349E+02 -.855E+02 -.144E+02 0.446E+01 0.190E+02 0.199E-04 -.447E-02 -.301E-02
0.538E+02 -.136E+02 -.428E+02 -.637E+02 0.244E+02 0.527E+02 0.987E+01 -.107E+02 -.100E+02 0.238E-02 0.209E-02 -.632E-03
-.285E+02 0.516E+02 0.618E+02 0.338E+02 -.633E+02 -.775E+02 -.534E+01 0.116E+02 0.157E+02 0.148E-02 -.153E-02 0.638E-02
0.131E+02 -.413E+02 0.668E+02 -.148E+02 0.541E+02 -.825E+02 0.175E+01 -.126E+02 0.157E+02 0.187E-03 0.162E-02 0.201E-02
0.205E+02 0.463E+02 -.777E+02 -.279E+02 -.581E+02 0.942E+02 0.734E+01 0.117E+02 -.164E+02 0.435E-03 -.433E-02 0.731E-03
0.371E+02 -.264E+02 0.585E+02 -.495E+02 0.350E+02 -.722E+02 0.125E+02 -.864E+01 0.137E+02 -.180E-02 -.997E-03 0.254E-02
0.462E+02 0.477E+02 -.568E+02 -.586E+02 -.577E+02 0.698E+02 0.123E+02 0.100E+02 -.131E+02 -.141E-02 -.123E-02 0.739E-03
-.541E+02 -.115E+02 -.819E+02 0.665E+02 0.176E+02 0.982E+02 -.125E+02 -.606E+01 -.163E+02 0.336E-02 -.491E-02 0.181E-02
-.451E+02 0.410E+02 0.732E+02 0.595E+02 -.459E+02 -.918E+02 -.144E+02 0.479E+01 0.187E+02 -.685E-03 0.594E-03 0.436E-02
-.335E+02 -.167E+02 -.987E+02 0.395E+02 0.278E+02 0.117E+03 -.592E+01 -.111E+02 -.184E+02 -.172E-02 0.310E-03 -.192E-03
-.679E+01 0.499E+02 0.688E+02 0.851E+01 -.612E+02 -.845E+02 -.173E+01 0.113E+02 0.157E+02 -.187E-02 0.413E-02 0.723E-03
0.938E+01 -.304E+02 0.664E+02 -.111E+02 0.423E+02 -.811E+02 0.171E+01 -.119E+02 0.148E+02 0.245E-03 0.241E-02 0.371E-02
-.108E+02 0.362E+02 -.709E+02 0.126E+02 -.477E+02 0.855E+02 -.186E+01 0.114E+02 -.146E+02 -.107E-02 0.408E-02 -.336E-02
0.382E+02 -.312E+02 0.602E+02 -.525E+02 0.393E+02 -.768E+02 0.144E+02 -.794E+01 0.167E+02 -.855E-03 0.556E-02 0.207E-02
0.445E+02 0.304E+02 -.801E+02 -.583E+02 -.372E+02 0.964E+02 0.138E+02 0.676E+01 -.162E+02 0.859E-03 0.464E-02 0.228E-02
-.475E+02 -.317E+02 -.747E+02 0.627E+02 0.391E+02 0.918E+02 -.151E+02 -.748E+01 -.171E+02 -.121E-02 0.232E-02 -.281E-02
-.924E+01 0.404E+02 0.653E+02 0.217E+02 -.496E+02 -.801E+02 -.125E+02 0.928E+01 0.148E+02 0.367E-04 0.116E-02 -.728E-03
0.220E+01 -.406E+02 -.675E+02 -.217E+00 0.527E+02 0.841E+02 -.204E+01 -.122E+02 -.165E+02 0.131E-03 -.235E-02 0.162E-03
-.196E+02 0.435E+02 0.818E+02 0.219E+02 -.587E+02 -.100E+03 -.228E+01 0.150E+02 0.185E+02 -.109E-02 -.390E-02 0.942E-03
0.169E+02 -.456E+02 0.668E+02 -.207E+02 0.563E+02 -.818E+02 0.380E+01 -.107E+02 0.151E+02 0.169E-02 -.255E-03 -.437E-02
-.326E+02 0.270E+01 -.486E+02 0.396E+02 -.156E+02 0.646E+02 -.694E+01 0.129E+02 -.161E+02 0.978E-03 0.193E-02 0.220E-02
0.355E+02 -.444E+02 0.539E+02 -.483E+02 0.504E+02 -.682E+02 0.127E+02 -.599E+01 0.144E+02 -.168E-02 -.400E-03 -.282E-02
0.368E+02 -.435E+01 -.637E+02 -.478E+02 0.201E+01 0.781E+02 0.109E+02 0.228E+01 -.144E+02 0.201E-02 -.704E-03 -.192E-02
-.421E+02 -.355E+02 -.611E+02 0.557E+02 0.482E+02 0.736E+02 -.134E+02 -.127E+02 -.125E+02 0.361E-03 -.138E-02 -.128E-03
-.968E+01 0.487E+02 0.503E+02 0.213E+02 -.601E+02 -.622E+02 -.116E+02 0.115E+02 0.121E+02 0.691E-04 -.437E-02 0.764E-03
-.136E+02 -.639E+02 -.732E+02 0.134E+02 0.769E+02 0.906E+02 0.262E+00 -.130E+02 -.174E+02 -.650E-03 0.100E-01 0.343E-02
-.595E+02 0.342E+02 0.413E+02 0.683E+02 -.445E+02 -.546E+02 -.884E+01 0.103E+02 0.132E+02 -.185E-02 0.666E-02 -.100E-01
-.186E+02 -.556E+02 0.885E+02 0.212E+02 0.684E+02 -.105E+03 -.264E+01 -.129E+02 0.168E+02 0.229E-02 0.854E-02 0.547E-02
0.207E+01 0.565E+02 -.728E+02 -.809E+01 -.693E+02 0.892E+02 0.600E+01 0.126E+02 -.165E+02 -.288E-02 -.499E-02 -.141E-01
0.320E+02 -.353E+02 0.595E+02 -.432E+02 0.438E+02 -.714E+02 0.114E+02 -.855E+01 0.116E+02 -.738E-03 0.228E-02 -.845E-02
0.309E+02 0.328E+02 -.528E+02 -.431E+02 -.401E+02 0.669E+02 0.121E+02 0.725E+01 -.141E+02 -.239E-02 0.223E-02 -.778E-02
-.919E+02 -.378E+02 -.692E+02 0.107E+03 0.454E+02 0.839E+02 -.150E+02 -.750E+01 -.147E+02 -.360E-02 0.346E-03 -.587E-02
-.495E+02 -.616E+01 0.641E+02 0.616E+02 0.596E+01 -.794E+02 -.121E+02 0.894E-01 0.152E+02 -.452E-02 0.255E-02 -.674E-02
-.563E+01 -.525E+02 -.736E+02 0.532E+01 0.639E+02 0.876E+02 0.323E+00 -.113E+02 -.140E+02 -.307E-02 0.132E-02 -.379E-02
-.284E+02 -.277E+02 0.424E+02 0.340E+02 0.379E+02 -.541E+02 -.555E+01 -.103E+02 0.116E+02 -.272E-02 -.973E-03 -.147E-02
-.177E+02 0.962E+02 -.733E+02 0.200E+02 -.111E+03 0.900E+02 -.225E+01 0.152E+02 -.167E+02 -.153E-02 0.380E-02 0.118E-01
0.350E+02 0.213E+02 0.474E+02 -.464E+02 -.210E+02 -.603E+02 0.113E+02 -.273E+00 0.128E+02 -.527E-02 0.219E-02 0.801E-02
0.183E+02 -.164E+02 -.786E+02 -.271E+02 0.275E+02 0.945E+02 0.893E+01 -.112E+02 -.159E+02 0.633E-03 0.346E-02 0.948E-02
-.591E+02 -.131E+02 -.527E+02 0.721E+02 0.772E+01 0.702E+02 -.130E+02 0.543E+01 -.175E+02 0.809E-03 0.928E-02 0.552E-02
-.280E+02 -.430E+02 0.102E+03 0.385E+02 0.451E+02 -.117E+03 -.105E+02 -.217E+01 0.153E+02 0.190E-02 0.739E-02 0.784E-02
-.175E+02 -.349E+02 -.556E+02 0.203E+02 0.461E+02 0.705E+02 -.283E+01 -.111E+02 -.149E+02 0.337E-02 -.467E-02 -.276E-02
-.219E+02 0.478E+02 0.742E+02 0.235E+02 -.599E+02 -.889E+02 -.165E+01 0.120E+02 0.146E+02 0.127E-02 -.535E-02 -.114E-01
0.117E+02 -.372E+02 0.658E+02 -.163E+02 0.476E+02 -.808E+02 0.463E+01 -.105E+02 0.150E+02 0.486E-02 -.112E-01 -.305E-02
-.122E+02 0.410E+02 -.575E+02 0.103E+02 -.530E+02 0.727E+02 0.201E+01 0.120E+02 -.152E+02 -.774E-03 0.168E-03 -.416E-02
0.368E+02 -.222E+02 0.715E+02 -.494E+02 0.282E+02 -.856E+02 0.127E+02 -.595E+01 0.140E+02 0.266E-02 -.678E-02 -.780E-02
0.371E+02 0.250E+02 -.514E+02 -.501E+02 -.313E+02 0.661E+02 0.129E+02 0.636E+01 -.148E+02 0.228E-02 -.649E-02 -.806E-02
-.637E+02 -.224E+01 -.811E+02 0.782E+02 0.665E+01 0.979E+02 -.145E+02 -.443E+01 -.167E+02 -.378E-02 -.961E-03 -.232E-02
-.574E+02 0.287E+02 0.774E+02 0.725E+02 -.339E+02 -.956E+02 -.151E+02 0.507E+01 0.182E+02 -.266E-02 -.472E-02 -.404E-02
0.299E+02 -.231E+02 -.611E+02 -.396E+02 0.353E+02 0.736E+02 0.983E+01 -.121E+02 -.126E+02 -.142E-02 0.448E-03 0.189E-02
-.222E+02 0.464E+02 0.584E+02 0.254E+02 -.583E+02 -.734E+02 -.318E+01 0.118E+02 0.151E+02 0.943E-03 -.266E-02 0.114E-01
-.222E+01 -.425E+02 0.711E+02 0.722E+00 0.559E+02 -.882E+02 0.151E+01 -.133E+02 0.171E+02 -.297E-02 0.281E-04 0.156E-02
0.341E+02 0.267E+02 -.100E+03 -.425E+02 -.371E+02 0.118E+03 0.828E+01 0.104E+02 -.172E+02 0.224E-02 -.780E-02 0.398E-02
0.277E+02 -.414E+02 0.470E+02 -.391E+02 0.536E+02 -.587E+02 0.113E+02 -.122E+02 0.119E+02 -.998E-03 -.330E-02 0.559E-02
0.309E+02 0.416E+02 -.687E+02 -.433E+02 -.522E+02 0.812E+02 0.122E+02 0.107E+02 -.125E+02 -.891E-03 -.379E-02 0.510E-02
-.520E+02 -.243E+02 -.703E+02 0.648E+02 0.322E+02 0.855E+02 -.128E+02 -.802E+01 -.152E+02 0.160E-02 -.456E-02 0.630E-02
-.467E+02 0.352E+02 0.556E+02 0.592E+02 -.411E+02 -.703E+02 -.126E+02 0.586E+01 0.146E+02 0.498E-02 -.218E-02 0.734E-02
-.534E+02 -.325E+02 -.411E+02 0.611E+02 0.435E+02 0.552E+02 -.770E+01 -.110E+02 -.141E+02 0.152E-02 -.519E-02 -.676E-03
-.248E+02 0.398E+02 0.644E+02 0.271E+02 -.504E+02 -.790E+02 -.224E+01 0.105E+02 0.146E+02 0.899E-03 -.762E-03 -.260E-02
0.229E+02 -.165E+02 0.702E+02 -.339E+02 0.247E+02 -.864E+02 0.109E+02 -.817E+01 0.163E+02 0.498E-03 0.401E-02 0.357E-02
0.354E+02 0.691E+01 -.691E+02 -.485E+02 -.118E+02 0.844E+02 0.130E+02 0.499E+01 -.152E+02 -.165E-02 0.407E-02 -.315E-02
0.311E+02 -.306E+02 0.470E+02 -.412E+02 0.387E+02 -.595E+02 0.102E+02 -.798E+01 0.124E+02 0.103E-02 0.463E-02 -.254E-02
0.216E+02 0.420E+02 -.500E+02 -.321E+02 -.532E+02 0.609E+02 0.105E+02 0.112E+02 -.110E+02 -.317E-02 0.533E-02 -.855E-03
-.638E+02 -.180E+02 -.722E+02 0.777E+02 0.220E+02 0.889E+02 -.137E+02 -.408E+01 -.167E+02 -.319E-03 0.675E-03 -.276E-02
-.479E+02 0.256E+02 0.754E+02 0.617E+02 -.321E+02 -.910E+02 -.138E+02 0.647E+01 0.156E+02 -.428E-02 0.202E-02 -.822E-03
-.119E+02 -.483E+02 -.814E+02 0.127E+02 0.616E+02 0.986E+02 -.814E+00 -.134E+02 -.171E+02 -.246E-02 -.132E-02 0.113E-02
-.302E+02 0.629E+02 0.699E+02 0.382E+02 -.780E+02 -.884E+02 -.799E+01 0.151E+02 0.185E+02 -.406E-04 -.472E-02 0.378E-02
-.740E+00 -.601E+02 0.679E+02 -.103E+01 0.730E+02 -.850E+02 0.176E+01 -.128E+02 0.171E+02 -.352E-02 0.190E-02 -.233E-02
-.108E+02 0.741E+01 -.586E+02 0.127E+02 -.197E+02 0.751E+02 -.184E+01 0.124E+02 -.163E+02 -.370E-03 0.390E-02 0.512E-02
0.409E+02 -.937E+02 0.580E+02 -.520E+02 0.111E+03 -.707E+02 0.112E+02 -.174E+02 0.127E+02 -.237E-02 -.197E-02 0.201E-03
0.367E+02 0.140E+02 -.574E+02 -.477E+02 -.196E+02 0.700E+02 0.110E+02 0.554E+01 -.126E+02 -.155E-02 0.544E-03 0.326E-03
-.850E+02 0.571E+02 0.518E+02 0.992E+02 -.682E+02 -.642E+02 -.143E+02 0.110E+02 0.124E+02 -.130E-02 -.431E-02 0.113E-02
-.182E+01 -.791E+01 0.147E+02 0.738E-01 0.111E+02 -.137E+02 0.164E+01 -.311E+01 -.129E+01 0.836E-03 0.699E-03 -.435E-02
-.237E+01 -.894E+01 0.108E+02 0.591E+01 0.106E+02 -.991E+01 -.344E+01 -.166E+01 -.111E+01 -.603E-03 0.218E-02 0.433E-02
0.779E+01 0.795E+01 -.151E+02 -.948E+01 -.114E+02 0.139E+02 0.172E+01 0.334E+01 0.133E+01 0.293E-02 -.385E-03 -.252E-02
-.216E+01 0.116E+02 -.158E+02 0.122E+01 -.157E+02 0.152E+02 0.118E+01 0.399E+01 0.100E+01 0.262E-02 -.840E-03 -.211E-02
0.177E+01 0.127E+02 -.209E+02 -.192E+01 -.167E+02 0.207E+02 0.256E+00 0.380E+01 0.451E+00 -.139E-02 -.304E-02 0.220E-02
-.351E+00 -.261E+01 0.170E+02 0.395E+01 0.424E+01 -.161E+02 -.350E+01 -.167E+01 -.124E+01 0.140E-02 0.212E-02 0.269E-02
0.338E+01 -.754E+01 -.128E+02 -.243E+01 0.113E+02 0.123E+02 -.103E+01 -.354E+01 0.672E+00 -.926E-03 -.222E-02 -.231E-02
-.589E+01 -.621E+01 0.149E+02 0.924E+01 0.829E+01 -.136E+02 -.328E+01 -.194E+01 -.128E+01 -.798E-03 0.466E-02 0.560E-02
-.103E+02 0.919E+01 -.199E+02 0.951E+01 -.123E+02 0.196E+02 0.111E+01 0.373E+01 0.666E+00 0.209E-02 -.191E-02 0.177E-02
0.532E+01 0.380E+02 -.461E+01 -.571E+01 -.432E+02 0.634E+01 0.413E+00 0.508E+01 -.176E+01 0.128E-03 0.210E-03 -.835E-03
0.452E+02 -.612E+01 -.679E+01 -.504E+02 0.639E+01 0.834E+01 0.512E+01 -.328E+00 -.162E+01 -.101E-02 0.818E-03 0.170E-02
0.648E+01 -.436E+02 0.438E+01 -.674E+01 0.488E+02 -.575E+01 0.368E+00 -.517E+01 0.143E+01 0.609E-03 0.150E-03 -.539E-03
0.109E+02 -.385E+02 0.910E+01 -.117E+02 0.437E+02 -.112E+02 0.963E+00 -.491E+01 0.204E+01 0.636E-03 0.494E-04 -.740E-03
0.195E+02 -.349E+02 0.137E+02 -.210E+02 0.397E+02 -.163E+02 0.150E+01 -.462E+01 0.245E+01 -.393E-03 -.239E-03 0.697E-03
0.435E+02 -.698E+01 -.608E+01 -.486E+02 0.732E+01 0.789E+01 0.500E+01 -.411E+00 -.186E+01 0.146E-03 0.667E-03 0.883E-03
-.990E+01 0.398E+02 0.115E+02 0.107E+02 -.450E+02 -.135E+02 -.894E+00 0.496E+01 0.201E+01 -.385E-04 -.185E-02 -.110E-02
0.447E+02 -.217E+01 -.306E+01 -.499E+02 0.207E+01 0.433E+01 0.518E+01 -.300E-02 -.135E+01 0.943E-04 0.115E-02 0.126E-02
0.132E+02 -.343E+02 0.975E+01 -.141E+02 0.388E+02 -.117E+02 0.922E+00 -.473E+01 0.216E+01 0.228E-03 0.581E-04 0.722E-03
-.170E+02 -.883E+00 0.367E+02 0.200E+02 0.555E+00 -.411E+02 -.308E+01 0.322E+00 0.435E+01 0.419E-03 0.563E-03 -.126E-02
0.184E+01 0.136E+02 0.346E+02 -.209E+01 -.167E+02 -.391E+02 0.288E+00 0.309E+01 0.444E+01 0.129E-03 -.735E-04 -.107E-03
-.130E+02 0.205E+01 -.371E+02 0.161E+02 -.201E+01 0.416E+02 -.306E+01 -.553E-01 -.441E+01 0.679E-03 0.184E-03 0.302E-04
-.174E+02 -.729E+01 -.348E+02 0.204E+02 0.831E+01 0.387E+02 -.311E+01 -.112E+01 -.409E+01 0.592E-03 -.353E-03 -.437E-03
-.175E+02 -.122E+02 -.336E+02 0.208E+02 0.141E+02 0.375E+02 -.328E+01 -.188E+01 -.385E+01 -.623E-04 -.215E-03 0.896E-03
0.400E+01 0.156E+02 0.362E+02 -.450E+01 -.185E+02 -.404E+02 0.517E+00 0.301E+01 0.431E+01 0.238E-03 0.231E-03 -.156E-03
0.172E+02 0.452E+01 -.340E+02 -.204E+02 -.555E+01 0.382E+02 0.324E+01 0.110E+01 -.420E+01 -.695E-03 -.562E-03 0.263E-04
-.214E+01 0.138E+02 0.394E+02 0.244E+01 -.168E+02 -.441E+02 -.274E+00 0.294E+01 0.461E+01 -.324E-03 0.737E-03 0.749E-03
-.178E+02 -.793E+01 -.353E+02 0.206E+02 0.915E+01 0.390E+02 -.310E+01 -.138E+01 -.396E+01 0.234E-03 -.368E-03 0.161E-03
-----------------------------------------------------------------------------------------------
0.199E+01 0.111E+02 -.441E+01 0.462E-13 0.192E-12 -.959E-12 -.195E+01 -.111E+02 0.441E+01 -.669E-02 0.531E-02 0.582E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44186 1.29872 0.13361 0.045949 -0.023250 -0.183150
4.06476 1.02200 5.51409 0.005676 -0.085208 -0.185358
1.11544 3.88956 1.84699 -0.142079 -0.257508 0.230237
3.59941 3.47316 3.64098 0.058224 -0.166227 0.121414
1.67614 1.33389 7.45563 -0.068188 -0.031357 0.066865
3.90465 0.79687 13.05540 0.136470 -0.289056 -0.191205
0.98720 3.89845 9.20055 0.015550 0.052332 -0.195876
3.41946 3.44563 11.06228 -0.240503 -0.081734 -0.085565
1.59266 6.35552 -0.04809 0.078065 0.055127 -0.153200
4.09071 6.00651 5.34117 0.018591 0.057290 0.151517
0.98257 8.76027 1.84262 -0.056085 -0.114360 0.163023
3.47906 8.38460 3.50841 -0.033546 0.056236 0.073500
1.41631 6.37662 7.30234 0.012397 0.153455 -0.089035
4.01474 5.91591 12.77978 0.104102 0.084447 -0.027441
0.90224 8.76599 9.17093 -0.063084 -0.168811 -0.113979
3.42221 8.31015 10.93391 -0.146377 0.121123 0.093172
1.38714 11.25171 0.03458 0.072132 0.122044 -0.128205
4.06502 10.83652 5.38389 0.061485 0.125876 0.193355
0.82310 13.64751 1.98048 -0.242432 0.013734 -0.101341
3.43414 13.26961 3.62802 -0.066987 0.044068 0.100652
1.43184 11.26968 7.39625 -0.004438 0.066655 -0.139721
3.99737 10.76155 12.76344 -0.002037 0.262468 0.015872
1.13000 13.70728 9.35009 -0.018552 -0.009613 -0.183429
3.62752 13.15295 11.04461 -0.036034 -0.046914 -0.057469
6.43000 1.37080 0.14054 0.033081 -0.056485 -0.126108
8.88001 1.05036 5.53997 0.127395 0.069865 0.134076
6.03579 3.97865 1.77067 -0.142028 0.009703 -0.102439
8.43104 3.51226 3.68877 0.099724 -0.118659 0.217620
6.48200 1.46862 7.37768 -0.030100 0.039293 0.070740
8.78520 0.82569 12.99129 -0.012140 -0.073686 0.039990
5.87874 3.98634 9.17362 0.005231 0.011141 -0.119529
8.27948 3.52439 11.07155 -0.118578 -0.089581 -0.008572
6.41503 6.43489 14.55382 0.102981 -0.030019 -0.016906
8.94962 5.92312 5.52970 0.100778 0.144178 0.104464
5.82623 8.82313 1.65866 0.077126 -0.206135 0.063982
8.38892 8.35875 3.68603 -0.094966 -0.035815 -0.197303
6.42897 6.38405 7.22451 0.077762 -0.099015 -0.015359
8.95730 5.92474 12.88417 -0.013189 0.029743 -0.085547
5.90611 8.77596 9.12870 -0.044782 -0.087440 0.088920
8.31764 8.32462 11.02260 0.088354 0.051008 -0.047243
6.39519 11.29840 -0.04826 -0.095636 -0.033761 -0.017706
8.84860 10.81848 5.52531 0.046991 0.163413 0.139356
5.81634 13.70458 1.87904 0.042315 0.023128 -0.100017
8.21801 13.29661 3.75031 -0.044249 -0.042671 0.136542
6.44366 11.23534 7.33273 0.096393 0.060649 -0.096565
8.78473 10.76934 12.83189 0.192718 0.056050 -0.097816
5.96276 13.71464 9.17763 0.133991 -0.109208 -0.006713
8.45349 13.19159 11.02401 -0.138905 0.033593 -0.043050
11.26031 1.35896 0.09307 -0.095149 0.101629 -0.081029
13.73113 0.89839 5.54808 0.047859 -0.070684 -0.073848
10.94943 3.86359 1.86152 -0.031944 -0.103804 0.068522
13.38089 3.41099 3.72978 0.061743 0.078101 0.285271
11.35938 1.53941 7.38331 -0.049286 -0.028182 0.086946
13.68168 0.87123 13.00720 0.132666 -0.087011 -0.077333
10.77948 4.01633 9.24337 -0.059402 0.084997 -0.078511
13.21144 3.59562 11.08146 -0.034688 -0.183564 -0.031240
11.38349 6.36043 0.03876 0.150219 0.094568 0.027682
13.72647 5.86098 5.56482 -0.030179 0.019077 -0.026386
10.82757 8.82942 1.85846 0.012982 0.090199 0.092133
13.25611 8.31409 3.70529 -0.066660 0.015642 0.013367
11.29780 6.42644 7.36143 0.156414 -0.137883 0.017620
13.82889 5.95803 12.91665 -0.001972 0.303677 -0.140248
10.76820 8.84321 9.18904 -0.053262 -0.038045 0.060470
13.19964 8.37751 11.04995 0.083168 0.018107 -0.021797
11.16289 11.29672 -0.00636 -0.322486 -0.085542 0.000933
13.70518 10.76643 5.56337 -0.047855 0.095818 0.037177
10.56416 13.67766 1.86502 -0.012807 -0.245292 -0.119244
13.01403 13.21903 3.74740 -0.130373 -0.095290 0.070134
11.27798 11.26916 7.36823 0.037743 -0.130790 -0.054004
13.75832 10.84571 12.78489 0.275913 0.115809 -0.055682
10.87803 13.73346 9.16989 0.149446 -0.000034 -0.164384
13.38646 13.26168 11.01606 -0.118823 -0.125573 0.012828
1.07832 0.42849 1.44414 -0.010802 -0.081284 0.073798
3.84300 1.97470 4.22291 0.010614 0.139589 -0.095805
1.32513 2.84026 0.61790 0.040839 0.115816 0.001162
3.82094 4.46364 4.90983 -0.025652 -0.053531 -0.033620
4.52798 3.75171 2.33644 0.033960 0.016254 -0.128845
2.07740 3.58402 3.11683 -0.114262 -0.024351 -0.064760
3.19076 1.41918 6.82652 -0.050901 0.093523 0.004492
1.72013 0.38732 8.79835 0.038562 -0.111319 0.070574
1.22877 2.78994 8.02831 0.000467 0.057210 -0.053318
3.78778 4.37384 12.34106 -0.006716 0.033023 0.129372
4.42551 3.59696 9.78596 0.032171 0.081187 -0.121773
1.93689 3.82792 10.50139 0.229722 -0.000637 0.111976
2.93891 0.86637 -0.35397 -0.164727 0.101126 0.143792
0.48528 1.09959 13.54599 -0.090281 -0.001693 -0.114363
1.42220 5.33492 1.20116 0.044593 0.196715 -0.065762
3.91243 6.88233 3.96497 -0.064226 0.085798 -0.088206
1.21918 7.81595 0.54820 0.060325 -0.111821 -0.037154
3.73062 9.34000 4.81519 0.013064 -0.040870 0.043111
4.25348 8.85398 2.14813 -0.019356 0.023376 0.045390
1.90562 8.37897 3.12853 -0.089490 0.043283 -0.053032
0.55659 5.90417 6.01112 -0.019196 0.016811 -0.124755
1.28592 5.33482 8.53228 -0.074486 -0.111004 0.015434
3.76050 6.81253 11.45051 -0.009835 -0.069071 0.055244
0.81678 7.78051 7.88621 -0.042525 0.098453 0.155264
3.55770 9.28231 12.24648 -0.022945 -0.255333 -0.030718
4.36794 8.71592 9.66969 0.127526 -0.003101 -0.042866
1.90503 8.29502 10.35739 0.074530 -0.029117 0.103960
3.11105 6.32391 14.07124 -0.203308 0.018868 0.209613
0.64389 6.03700 13.40280 0.114526 0.012709 0.083967
1.31480 10.24847 1.30487 0.021046 -0.060650 0.221211
3.92030 11.78382 4.05801 -0.003630 -0.011491 -0.064646
0.86119 12.67331 0.67900 -0.046688 0.003152 0.037517
3.71189 14.25551 4.91599 -0.009590 0.062534 0.006101
4.24420 13.63737 2.27586 -0.113411 0.063166 0.011733
1.85310 13.29214 3.19670 0.199612 -0.071648 0.133194
0.50698 10.89232 6.10166 0.020233 0.042828 0.040327
1.39814 10.19387 8.60333 -0.002319 -0.051471 0.090412
4.03957 11.62100 11.35772 0.020148 -0.074211 0.070218
0.97581 12.67166 8.11123 -0.080039 0.051394 0.068524
3.95338 13.99567 12.40819 0.049196 0.235334 0.107332
4.44109 13.66314 9.73853 -0.031885 0.057549 -0.035203
2.04960 13.22554 10.60987 0.068077 -0.037595 0.089862
0.52455 10.73911 13.46996 -0.246890 -0.079140 -0.118122
6.07960 0.52318 1.47020 -0.023904 -0.044763 0.057985
8.52235 1.98602 4.25838 -0.011013 0.191484 -0.171850
6.43473 2.92928 0.59149 -0.052785 0.147309 0.045914
8.69014 4.41741 5.01345 -0.049864 -0.221752 -0.133836
9.43593 3.75180 2.44032 0.001979 0.056019 -0.085888
6.96674 3.86404 3.08992 0.046900 -0.117806 0.127660
8.01187 1.31869 6.88657 0.089467 0.121679 -0.072110
5.59480 1.13639 6.05052 0.029671 -0.112001 -0.036717
6.20509 0.48795 8.63588 0.058917 -0.019193 0.072049
6.27562 2.95302 7.98346 -0.048572 0.038321 -0.073277
8.70422 4.40726 12.36910 0.001959 0.088673 0.147934
9.33025 3.59873 9.82959 0.037344 0.018727 -0.151722
6.86694 4.06327 10.44712 0.160816 0.026788 0.051056
7.89307 0.89215 -0.36464 -0.011057 0.118890 -0.032012
5.39011 1.16670 13.62176 0.011832 0.035930 -0.081767
6.13857 5.45210 1.09632 -0.019076 -0.034945 0.045137
8.82972 6.89118 4.24485 0.107607 -0.044992 0.016513
6.02372 7.93859 0.29031 -0.060039 0.066896 0.049664
8.47735 9.34357 4.97919 0.071223 -0.020756 0.116447
9.30367 8.83991 2.42452 0.037040 -0.023459 0.002611
8.00756 6.25154 6.82929 -0.059383 -0.016919 0.050163
5.66286 6.09949 5.81648 -0.029112 0.029176 -0.049046
5.90157 5.43180 8.43450 -0.021766 0.085990 -0.122431
8.76050 6.86223 11.56480 -0.013465 -0.112753 0.042787
6.11881 7.87457 7.78807 0.031558 0.172296 0.041732
8.36952 9.28226 12.34005 -0.037135 -0.105626 0.020942
9.25212 8.78613 9.77364 0.086647 -0.048179 -0.041972
6.81878 8.30537 10.39230 -0.131500 -0.007577 -0.029875
7.97975 6.33225 14.12182 -0.019347 0.043444 0.023183
5.56653 6.05833 13.22999 -0.012699 -0.089177 -0.011603
6.26118 10.33600 1.25522 0.097811 0.043258 0.067959
8.57719 11.80328 4.26403 -0.003868 0.008085 0.015987
6.05069 12.78742 0.54109 0.031318 -0.013447 0.031973
8.58639 14.27226 5.00167 -0.102137 -0.133914 0.030541
9.05048 13.67912 2.42396 0.017515 0.096004 -0.000592
6.66660 13.33415 3.22537 -0.009836 -0.025811 0.073038
7.99109 11.20959 6.85441 0.008112 -0.049967 -0.021701
5.59378 10.80762 6.00094 -0.031320 0.036414 0.048779
6.22102 10.28772 8.63004 -0.054412 -0.066131 0.156262
8.67735 11.64921 11.45765 0.029454 -0.120758 0.122019
6.09906 12.72988 7.88622 0.025970 0.054790 -0.015360
8.78366 14.02966 12.37929 -0.014890 0.011741 -0.029379
9.37652 13.61257 9.75894 -0.014430 0.035342 0.064778
6.93352 13.40098 10.45166 -0.016504 -0.059562 0.038485
7.88720 11.33558 14.06150 0.076705 -0.047787 -0.010501
5.48864 10.74716 13.43515 0.108986 0.041114 0.150765
10.90911 0.46140 1.39508 0.009651 0.046053 -0.020624
13.76537 1.93533 4.28444 -0.062105 0.048551 -0.137513
11.16786 2.90576 0.56821 -0.013152 -0.037284 -0.058406
13.40722 4.36087 5.05544 -0.029326 -0.134479 -0.200840
14.34681 3.85659 2.49596 0.148248 0.006219 -0.218910
11.88266 3.45751 3.11978 -0.077356 -0.083684 -0.068466
12.87912 1.41266 6.83640 -0.024169 0.104459 0.055218
10.40535 1.28406 6.08018 -0.081903 -0.111089 -0.122841
11.11062 0.51931 8.63481 0.010430 0.050948 -0.003585
11.19380 3.01430 8.03834 -0.041061 -0.042542 -0.120010
13.57843 4.44016 12.41953 0.013310 -0.055986 0.023035
14.21826 3.75960 9.80761 -0.112227 0.031718 -0.062238
11.75670 4.07925 10.52714 0.150808 -0.029774 0.098385
12.76940 0.98846 -0.37371 -0.014536 0.099701 0.075278
10.30621 1.15609 13.50740 -0.041789 -0.012290 -0.118368
11.23371 5.36080 1.31314 0.001898 0.083822 -0.022489
13.52312 6.82230 4.26863 -0.084195 -0.074983 -0.063012
10.99545 7.83075 0.59371 0.014056 -0.050166 -0.054201
13.44002 9.27417 5.00014 0.118207 0.028339 0.053973
14.19350 8.68247 2.42342 0.060980 -0.002995 -0.083863
11.74397 8.42043 3.13556 -0.130646 0.038938 -0.069060
12.85503 6.25166 6.89759 -0.050470 -0.020527 0.054699
10.48260 6.05354 6.02048 -0.019462 -0.051480 -0.040575
10.80508 5.50309 8.60134 0.039444 0.096044 -0.057110
13.58738 6.90269 11.60453 0.030100 -0.106842 0.112564
10.99681 7.94146 7.85134 0.012859 0.151636 0.057183
13.27399 9.36292 12.34083 -0.054262 -0.019604 0.109288
14.15545 8.86863 9.83306 -0.052696 0.040328 0.152884
11.70546 8.35728 10.42688 -0.136190 0.082298 -0.034675
12.91759 6.35289 14.20789 -0.061007 -0.045831 -0.008110
10.46466 6.00146 13.47859 -0.033011 -0.055625 -0.052015
11.18289 10.30452 1.28515 0.016118 -0.067957 0.042893
13.41335 11.75280 4.30730 0.002356 -0.060286 0.064727
10.58293 12.72629 0.54965 -0.119336 0.038654 0.063667
13.03000 14.25256 4.98721 -0.086730 0.110669 0.076307
14.04864 13.61925 2.57482 0.069592 0.076187 -0.077627
11.53858 13.17697 3.06668 -0.063061 0.007879 -0.095390
12.80822 11.11360 6.87136 0.184424 -0.078653 -0.053975
10.38520 10.88537 6.05811 -0.013436 0.005316 -0.029124
11.04346 10.36579 8.69878 -0.053753 -0.053419 0.083011
13.77994 11.72260 11.37650 0.029311 -0.034140 0.070794
11.03478 12.79326 7.85421 -0.020708 0.157817 0.048145
13.55706 14.06620 12.42002 0.046864 0.136404 0.174592
14.34266 13.92479 9.89408 0.121410 0.150794 0.027046
11.87699 13.36318 10.40927 0.012198 -0.024442 -0.011854
10.28973 10.74939 13.44794 -0.025330 -0.054545 -0.003983
0.69363 0.50832 6.13458 -0.096460 0.034048 -0.228448
3.16062 1.75078 11.68281 0.095352 0.012491 -0.163099
3.12145 6.72591 6.73614 0.039073 -0.062763 0.118166
3.07348 11.62911 6.71358 0.239307 -0.148361 0.405475
2.99243 11.66525 14.02101 0.111527 -0.233167 0.206609
7.96807 1.82875 11.67945 0.094366 -0.038891 -0.338909
6.73417 8.00303 3.02009 -0.076639 0.177439 0.199084
12.97899 1.85839 11.61736 0.063380 0.143605 -0.026789
12.78028 11.71645 14.05510 0.352326 0.595461 0.387366
0.60865 14.19954 6.49857 0.022116 -0.089887 -0.027078
2.11612 1.82357 12.02792 -0.117313 -0.050313 -0.068419
3.04164 7.78308 6.43487 0.108387 0.117241 0.053250
2.86117 12.61802 6.28624 0.099124 0.224419 -0.030409
2.66561 12.58017 13.51230 0.005123 0.175304 -0.062780
6.94232 1.92043 12.07390 -0.092391 -0.068031 -0.056149
6.92840 7.00753 2.59818 -0.084878 -0.207933 0.024904
11.91343 1.85819 11.90719 -0.086763 -0.106146 -0.078520
12.56314 12.69827 13.58440 0.081219 -0.205889 0.160844
1.33544 0.45264 5.24129 -0.075039 -0.005980 -0.004083
3.11340 1.11185 10.78982 0.032618 -0.010231 -0.055738
3.75760 6.73015 7.63473 -0.013375 -0.015520 0.003837
3.73488 11.84998 7.57461 -0.119216 -0.099757 -0.164128
3.66891 12.03270 0.08013 -0.017654 -0.033004 0.010728
7.86964 1.19051 10.78152 0.014006 0.100761 0.093761
6.06742 7.80278 3.87011 0.069717 0.066712 -0.000738
13.03638 1.25968 10.70194 0.023332 -0.137345 -0.120135
13.44492 11.99206 0.17852 -0.270194 -0.155900 -0.323607
-----------------------------------------------------------------------------------
total drift: 0.035470 -0.006242 0.007608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.8805715825 eV
energy without entropy= -1773.0726239813 energy(sigma->0) = -1772.94458905
d Force = 0.2239236E-01[ 0.868E-03, 0.439E-01] d Energy = 0.2229232E-01 0.100E-03
d Force = 0.4817583E-01[ 0.125E+00,-0.286E-01] d Ewald = 0.4811053E-01 0.653E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1796344E-01 (-0.4725557E+01)
number of electron 1151.9999948 magnetization
augmentation part 79.3147246 magnetization
free energy = -0.177289854411E+04 energy without entropy= -0.177309222175E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8974361E-01 (-0.1040557E+00)
number of electron 1151.9999948 magnetization
augmentation part 79.3211804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
0.8535
free energy = -0.177298828772E+04 energy without entropy= -0.177318198212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7904846E-02 (-0.2897830E-02)
number of electron 1151.9999948 magnetization
augmentation part 79.3180746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
1.1242 1.1242
free energy = -0.177298038287E+04 energy without entropy= -0.177317782888E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3017835E-02 (-0.2585145E-02)
number of electron 1151.9999949 magnetization
augmentation part 79.3122807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.0607 0.9734 0.4999
free energy = -0.177297736504E+04 energy without entropy= -0.177317523955E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1495603E-02 (-0.1494562E-02)
number of electron 1151.9999949 magnetization
augmentation part 79.3127456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
2.1021 0.8508 0.8508 0.4743
free energy = -0.177297586943E+04 energy without entropy= -0.177317797086E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.6964532E-05 (-0.2807928E-03)
number of electron 1151.9999949 magnetization
augmentation part 79.3134029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9950
2.1590 0.8981 0.8981 0.5099 0.5099
free energy = -0.177297586247E+04 energy without entropy= -0.177317889352E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1119126E-03 (-0.5938980E-04)
number of electron 1151.9999949 magnetization
augmentation part 79.3136106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.2590 1.1441 1.1441 0.4954 0.6683 0.6683
free energy = -0.177297575056E+04 energy without entropy= -0.177317931322E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1243924E-03 (-0.7694774E-05)
number of electron 1151.9999949 magnetization
augmentation part 79.3139477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
2.4827 1.6658 1.1206 0.8448 0.8448 0.5421 0.5421
free energy = -0.177297562616E+04 energy without entropy= -0.177318061293E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1220183E-03 (-0.1311850E-04)
number of electron 1151.9999949 magnetization
augmentation part 79.3142632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
2.5734 1.6476 1.1709 0.8751 0.8751 0.5590 0.5590 0.5011
free energy = -0.177297550414E+04 energy without entropy= -0.177318255128E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.4237801E-04 (-0.1830501E-04)
number of electron 1151.9999949 magnetization
augmentation part 79.3141217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.6216 1.6681 1.0868 0.9803 0.9803 0.6659 0.6659 0.5188 0.5188
free energy = -0.177297546177E+04 energy without entropy= -0.177318377263E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.4287902E-04 (-0.2372880E-05)
number of electron 1151.9999949 magnetization
augmentation part 79.3141706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
2.7775 2.0013 1.3549 1.3549 0.9561 0.7902 0.7902 0.5654 0.5654 0.5222
free energy = -0.177297541889E+04 energy without entropy= -0.177318493262E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.5714259E-04 (-0.6362967E-05)
number of electron 1151.9999949 magnetization
augmentation part 79.3141693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
3.7181 2.4117 1.3683 1.3683 0.8854 0.8854 0.7323 0.7323 0.5238 0.5238
0.5028
free energy = -0.177297536175E+04 energy without entropy= -0.177318704873E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 13) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3422903E-04 (-0.1254902E-04)
number of electron 1151.9999949 magnetization
augmentation part 79.3139616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
5.3203 2.4652 1.3214 1.3214 1.0666 1.0666 0.7489 0.7489 0.5199 0.5837
0.5837 0.3869
free energy = -0.177297532752E+04 energy without entropy= -0.177318908253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1092958E-04 (-0.1225122E-04)
number of electron 1151.9999949 magnetization
augmentation part 79.3140151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
5.8135 2.4657 1.4490 1.4490 1.0677 1.0677 0.7199 0.7199 0.6761 0.6761
0.5173 0.5173 0.4544
free energy = -0.177297531659E+04 energy without entropy= -0.177319082171E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 15) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3912748E-05 (-0.7551193E-05)
number of electron 1151.9999949 magnetization
augmentation part 79.3140151 magnetization
free energy = -0.177297532050E+04 energy without entropy= -0.177319135017E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7170 2 -87.8366 3 -87.6271 4 -87.6316 5 -87.3167
6 -87.4763 7 -87.5168 8 -87.1784 9 -87.6156 10 -87.2762
11 -87.6205 12 -87.6966 13 -87.0436 14 -87.5655 15 -87.5108
16 -87.7123 17 -87.3200 18 -87.4028 19 -87.7210 20 -87.8272
21 -87.2101 22 -87.3383 23 -87.7039 24 -87.7723 25 -87.7055
26 -87.7311 27 -87.7190 28 -87.6373 29 -87.7055 30 -87.3359
31 -87.6601 32 -87.1460 33 -87.6160 34 -87.5776 35 -87.2464
36 -87.1770 37 -87.7275 38 -87.5912 39 -87.7305 40 -87.6770
41 -87.7551 42 -87.6753 43 -87.7776 44 -87.7109 45 -87.7615
46 -87.6713 47 -87.8157 48 -87.7507 49 -87.6457 50 -87.1274
51 -87.5909 52 -87.5564 53 -87.6938 54 -87.4175 55 -87.5553
56 -87.1699 57 -87.6166 58 -87.5442 59 -87.5447 60 -87.6160
61 -87.6058 62 -87.5734 63 -87.6354 64 -87.6419 65 -87.1849
66 -87.6113 67 -87.5803 68 -87.5961 69 -87.6488 70 -87.3258
71 -87.7763 72 -87.7779 73 -73.5738 74 -73.5885 75 -73.5347
76 -73.5380 77 -73.5497 78 -73.4668 79 -73.5379 80 -73.5299
81 -73.5121 82 -73.4887 83 -73.5677 84 -73.3427 85 -73.5634
86 -73.6794 87 -73.4982 88 -73.5198 89 -73.4880 90 -73.6800
91 -73.5451 92 -73.5578 93 -73.3550 94 -73.3741 95 -73.5218
96 -73.2788 97 -73.5757 98 -73.6243 99 -73.5116 100 -73.5365
101 -73.4371 102 -73.5628 103 -73.5208 104 -73.5533 105 -73.7852
106 -73.5873 107 -73.7652 108 -73.5371 109 -73.4810 110 -73.4918
111 -73.5108 112 -73.6912 113 -73.7070 114 -73.7568 115 -73.5462
116 -73.5830 117 -73.5491 118 -73.6487 119 -73.5456 120 -73.5069
121 -73.5285 122 -73.5284 123 -73.6812 124 -73.6820 125 -73.6142
126 -73.4241 127 -73.4908 128 -73.3610 129 -73.4862 130 -73.7248
131 -73.6344 132 -73.4375 133 -73.4642 134 -73.5342 135 -73.4741
136 -73.6555 137 -73.4715 138 -73.6041 139 -73.5058 140 -73.5879
141 -73.5358 142 -73.5376 143 -73.5817 144 -73.5185 145 -73.4660
146 -73.5480 147 -73.5832 148 -73.7432 149 -73.6080 150 -73.5210
151 -73.6804 152 -73.5852 153 -73.5944 154 -73.6067 155 -73.5868
156 -73.7196 157 -73.5079 158 -73.6576 159 -73.7466 160 -73.5921
161 -73.5400 162 -73.5939 163 -73.3796 164 -73.5089 165 -73.3800
166 -73.4774 167 -73.4130 168 -73.4029 169 -73.5649 170 -73.6213
171 -73.5476 172 -73.4532 173 -73.4667 174 -73.3735 175 -73.5251
176 -73.6100 177 -73.5107 178 -73.4666 179 -73.4438 180 -73.5143
181 -73.5917 182 -73.4412 183 -73.5540 184 -73.4982 185 -73.5358
186 -73.5434 187 -73.5481 188 -73.5572 189 -73.5229 190 -73.5388
191 -73.5083 192 -73.4843 193 -73.5012 194 -73.5582 195 -73.4635
196 -73.3461 197 -73.5540 198 -73.6036 199 -73.5014 200 -73.6155
201 -73.5318 202 -73.5963 203 -73.5772 204 -73.6186 205 -73.6727
206 -73.7734 207 -73.5128 208 -50.8410 209 -50.9322 210 -50.8788
211 -50.8847 212 -50.9494 213 -50.9079 214 -50.7893 215 -50.9885
216 -50.7924 217 -35.0751 218 -35.2022 219 -35.0908 220 -35.2586
221 -35.2781 222 -35.1680 223 -35.0627 224 -35.1874 225 -35.1078
226 -35.0821 227 -35.1457 228 -35.0700 229 -35.1181 230 -35.0903
231 -35.1026 232 -35.0404 233 -35.1507 234 -34.9255
E-fermi : 0.2526 XC(G=0): -8.4322 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2261 2.00000
2 -19.0738 2.00000
3 -19.0508 2.00000
4 -19.0238 2.00000
5 -19.0010 2.00000
6 -18.9778 2.00000
7 -18.9564 2.00000
8 -18.9035 2.00000
9 -18.8868 2.00000
10 -18.8646 2.00000
11 -18.8570 2.00000
12 -18.8481 2.00000
13 -18.8202 2.00000
14 -18.7999 2.00000
15 -18.7912 2.00000
16 -18.7561 2.00000
17 -18.7274 2.00000
18 -18.7200 2.00000
19 -18.7089 2.00000
20 -18.6940 2.00000
21 -18.6621 2.00000
22 -18.6458 2.00000
23 -18.6312 2.00000
24 -18.6035 2.00000
25 -18.5885 2.00000
26 -18.5787 2.00000
27 -18.5360 2.00000
28 -18.4973 2.00000
29 -18.4624 2.00000
30 -18.4383 2.00000
31 -18.4204 2.00000
32 -18.3695 2.00000
33 -18.3606 2.00000
34 -18.3336 2.00000
35 -18.3176 2.00000
36 -18.2690 2.00000
37 -18.2563 2.00000
38 -18.2332 2.00000
39 -18.2048 2.00000
40 -18.1376 2.00000
41 -18.1286 2.00000
42 -18.1115 2.00000
43 -18.0607 2.00000
44 -18.0380 2.00000
45 -18.0023 2.00000
46 -17.9834 2.00000
47 -17.9527 2.00000
48 -17.9168 2.00000
49 -17.9050 2.00000
50 -17.8984 2.00000
51 -17.8540 2.00000
52 -17.8468 2.00000
53 -17.8065 2.00000
54 -17.7916 2.00000
55 -17.7855 2.00000
56 -17.7651 2.00000
57 -17.7612 2.00000
58 -17.7404 2.00000
59 -17.7359 2.00000
60 -17.7111 2.00000
61 -17.6982 2.00000
62 -17.6675 2.00000
63 -17.6457 2.00000
64 -17.6358 2.00000
65 -17.6231 2.00000
66 -17.6034 2.00000
67 -17.5611 2.00000
68 -17.4957 2.00000
69 -17.4708 2.00000
70 -17.4601 2.00000
71 -17.4256 2.00000
72 -17.4110 2.00000
73 -17.3960 2.00000
74 -17.3794 2.00000
75 -17.3663 2.00000
76 -17.3630 2.00000
77 -17.3436 2.00000
78 -17.3378 2.00000
79 -17.3234 2.00000
80 -17.3135 2.00000
81 -17.3105 2.00000
82 -17.3073 2.00000
83 -17.2939 2.00000
84 -17.2931 2.00000
85 -17.2870 2.00000
86 -17.2824 2.00000
87 -17.2789 2.00000
88 -17.2743 2.00000
89 -17.2717 2.00000
90 -17.2676 2.00000
91 -17.2616 2.00000
92 -17.2581 2.00000
93 -17.2486 2.00000
94 -17.2455 2.00000
95 -17.2393 2.00000
96 -17.2364 2.00000
97 -17.2309 2.00000
98 -17.2279 2.00000
99 -17.2233 2.00000
100 -17.2165 2.00000
101 -17.2111 2.00000
102 -17.2073 2.00000
103 -17.2040 2.00000
104 -17.2009 2.00000
105 -17.1907 2.00000
106 -17.1879 2.00000
107 -17.1849 2.00000
108 -17.1817 2.00000
109 -17.1765 2.00000
110 -17.1743 2.00000
111 -17.1690 2.00000
112 -17.1636 2.00000
113 -17.1620 2.00000
114 -17.1598 2.00000
115 -17.1512 2.00000
116 -17.1454 2.00000
117 -17.1445 2.00000
118 -17.1404 2.00000
119 -17.1390 2.00000
120 -17.1347 2.00000
121 -17.1276 2.00000
122 -17.1210 2.00000
123 -17.1153 2.00000
124 -17.1136 2.00000
125 -17.0987 2.00000
126 -17.0932 2.00000
127 -17.0889 2.00000
128 -17.0874 2.00000
129 -17.0771 2.00000
130 -17.0739 2.00000
131 -17.0673 2.00000
132 -17.0434 2.00000
133 -17.0071 2.00000
134 -17.0014 2.00000
135 -16.9684 2.00000
136 -10.5574 2.00000
137 -10.5212 2.00000
138 -10.4899 2.00000
139 -10.4634 2.00000
140 -10.4054 2.00000
141 -10.4025 2.00000
142 -10.3579 2.00000
143 -10.3547 2.00000
144 -10.3465 2.00000
145 -9.1984 2.00000
146 -8.7538 2.00000
147 -8.7227 2.00000
148 -8.6797 2.00000
149 -8.6576 2.00000
150 -8.5633 2.00000
151 -8.5246 2.00000
152 -8.4119 2.00000
153 -8.3755 2.00000
154 -8.3300 2.00000
155 -8.3190 2.00000
156 -8.2917 2.00000
157 -8.2874 2.00000
158 -8.2134 2.00000
159 -8.1838 2.00000
160 -8.1708 2.00000
161 -8.1297 2.00000
162 -8.1086 2.00000
163 -8.0626 2.00000
164 -7.9461 2.00000
165 -7.9136 2.00000
166 -7.8881 2.00000
167 -7.8578 2.00000
168 -7.8436 2.00000
169 -7.8121 2.00000
170 -7.7418 2.00000
171 -7.7183 2.00000
172 -7.6770 2.00000
173 -7.6235 2.00000
174 -7.5631 2.00000
175 -7.4991 2.00000
176 -7.2621 2.00000
177 -7.2275 2.00000
178 -7.2078 2.00000
179 -7.2023 2.00000
180 -7.1476 2.00000
181 -7.1226 2.00000
182 -7.1009 2.00000
183 -7.0566 2.00000
184 -6.9772 2.00000
185 -6.9375 2.00000
186 -6.6573 2.00000
187 -6.6317 2.00000
188 -6.6009 2.00000
189 -6.5543 2.00000
190 -6.4992 2.00000
191 -6.4828 2.00000
192 -6.4581 2.00000
193 -6.4503 2.00000
194 -6.4214 2.00000
195 -6.4039 2.00000
196 -6.3709 2.00000
197 -6.2885 2.00000
198 -6.2668 2.00000
199 -6.2431 2.00000
200 -6.2142 2.00000
201 -6.1739 2.00000
202 -6.1055 2.00000
203 -6.0953 2.00000
204 -6.0627 2.00000
205 -6.0364 2.00000
206 -6.0202 2.00000
207 -5.9725 2.00000
208 -5.9333 2.00000
209 -5.9166 2.00000
210 -5.8858 2.00000
211 -5.7974 2.00000
212 -5.7782 2.00000
213 -5.7087 2.00000
214 -5.6998 2.00000
215 -5.6701 2.00000
216 -5.6233 2.00000
217 -5.4819 2.00000
218 -5.4590 2.00000
219 -5.4348 2.00000
220 -5.3844 2.00000
221 -5.3740 2.00000
222 -5.3703 2.00000
223 -5.3618 2.00000
224 -5.3409 2.00000
225 -5.3369 2.00000
226 -5.3100 2.00000
227 -5.3053 2.00000
228 -5.2820 2.00000
229 -5.2760 2.00000
230 -5.2682 2.00000
231 -5.2530 2.00000
232 -5.2330 2.00000
233 -5.2265 2.00000
234 -5.2178 2.00000
235 -5.2112 2.00000
236 -5.2009 2.00000
237 -5.1847 2.00000
238 -5.1808 2.00000
239 -5.1671 2.00000
240 -5.1638 2.00000
241 -5.1451 2.00000
242 -5.1436 2.00000
243 -5.1348 2.00000
244 -5.1241 2.00000
245 -5.1229 2.00000
246 -5.1189 2.00000
247 -5.1036 2.00000
248 -5.0996 2.00000
249 -5.0830 2.00000
250 -5.0826 2.00000
251 -5.0780 2.00000
252 -5.0724 2.00000
253 -5.0639 2.00000
254 -5.0538 2.00000
255 -5.0484 2.00000
256 -5.0414 2.00000
257 -5.0302 2.00000
258 -5.0221 2.00000
259 -5.0047 2.00000
260 -4.9968 2.00000
261 -4.9859 2.00000
262 -4.9834 2.00000
263 -4.9770 2.00000
264 -4.9611 2.00000
265 -4.9561 2.00000
266 -4.9438 2.00000
267 -4.9360 2.00000
268 -4.9218 2.00000
269 -4.9135 2.00000
270 -4.9002 2.00000
271 -4.8874 2.00000
272 -4.8750 2.00000
273 -4.8586 2.00000
274 -4.8440 2.00000
275 -4.8397 2.00000
276 -4.8301 2.00000
277 -4.7958 2.00000
278 -4.7825 2.00000
279 -4.7518 2.00000
280 -3.7483 2.00000
281 -3.6833 2.00000
282 -3.6448 2.00000
283 -3.6318 2.00000
284 -3.6288 2.00000
285 -3.5653 2.00000
286 -3.5283 2.00000
287 -3.5271 2.00000
288 -3.5100 2.00000
289 -3.4946 2.00000
290 -3.4419 2.00000
291 -3.4277 2.00000
292 -3.4017 2.00000
293 -3.3781 2.00000
294 -3.3617 2.00000
295 -3.3318 2.00000
296 -3.3210 2.00000
297 -3.2446 2.00000
298 -3.0579 2.00000
299 -3.0462 2.00000
300 -3.0269 2.00000
301 -3.0160 2.00000
302 -2.9974 2.00000
303 -2.9783 2.00000
304 -2.9678 2.00000
305 -2.9356 2.00000
306 -2.9315 2.00000
307 -2.9182 2.00000
308 -2.9156 2.00000
309 -2.9092 2.00000
310 -2.8967 2.00000
311 -2.8849 2.00000
312 -2.8783 2.00000
313 -2.8702 2.00000
314 -2.8608 2.00000
315 -2.8510 2.00000
316 -2.8387 2.00000
317 -2.8235 2.00000
318 -2.8101 2.00000
319 -2.8000 2.00000
320 -2.7887 2.00000
321 -2.7660 2.00000
322 -2.7428 2.00000
323 -2.7391 2.00000
324 -2.7298 2.00000
325 -2.7110 2.00000
326 -2.6961 2.00000
327 -2.6906 2.00000
328 -2.6602 2.00000
329 -2.6536 2.00000
330 -2.6462 2.00000
331 -2.6263 2.00000
332 -2.6115 2.00000
333 -2.5980 2.00000
334 -2.5867 2.00000
335 -2.5767 2.00000
336 -2.5602 2.00000
337 -2.5516 2.00000
338 -2.5447 2.00000
339 -2.5205 2.00000
340 -2.5127 2.00000
341 -2.5090 2.00000
342 -2.4963 2.00000
343 -2.4887 2.00000
344 -2.4811 2.00000
345 -2.4717 2.00000
346 -2.4543 2.00000
347 -2.4466 2.00000
348 -2.4447 2.00000
349 -2.4386 2.00000
350 -2.4115 2.00000
351 -2.4020 2.00000
352 -2.3945 2.00000
353 -2.3889 2.00000
354 -2.3834 2.00000
355 -2.3680 2.00000
356 -2.3586 2.00000
357 -2.3422 2.00000
358 -2.3383 2.00000
359 -2.3221 2.00000
360 -2.3133 2.00000
361 -2.2969 2.00000
362 -2.2766 2.00000
363 -2.2733 2.00000
364 -2.2580 2.00000
365 -2.2504 2.00000
366 -2.2357 2.00000
367 -2.2132 2.00000
368 -2.2074 2.00000
369 -2.1822 2.00000
370 -2.1733 2.00000
371 -2.1524 2.00000
372 -2.1420 2.00000
373 -2.1268 2.00000
374 -2.1225 2.00000
375 -2.1183 2.00000
376 -2.1019 2.00000
377 -2.0911 2.00000
378 -2.0825 2.00000
379 -2.0787 2.00000
380 -2.0567 2.00000
381 -2.0483 2.00000
382 -2.0403 2.00000
383 -2.0371 2.00000
384 -2.0361 2.00000
385 -2.0175 2.00000
386 -2.0033 2.00000
387 -2.0020 2.00000
388 -1.9943 2.00000
389 -1.9814 2.00000
390 -1.9743 2.00000
391 -1.9603 2.00000
392 -1.9546 2.00000
393 -1.9424 2.00000
394 -1.9339 2.00000
395 -1.9119 2.00000
396 -1.9038 2.00000
397 -1.8975 2.00000
398 -1.8867 2.00000
399 -1.8803 2.00000
400 -1.8740 2.00000
401 -1.8656 2.00000
402 -1.8531 2.00000
403 -1.8500 2.00000
404 -1.8362 2.00000
405 -1.8303 2.00000
406 -1.8197 2.00000
407 -1.8101 2.00000
408 -1.8002 2.00000
409 -1.7896 2.00000
410 -1.7808 2.00000
411 -1.7715 2.00000
412 -1.7682 2.00000
413 -1.7547 2.00000
414 -1.7445 2.00000
415 -1.7336 2.00000
416 -1.7205 2.00000
417 -1.7094 2.00000
418 -1.7004 2.00000
419 -1.6907 2.00000
420 -1.6836 2.00000
421 -1.6781 2.00000
422 -1.6648 2.00000
423 -1.6583 2.00000
424 -1.6534 2.00000
425 -1.6460 2.00000
426 -1.6366 2.00000
427 -1.6104 2.00000
428 -1.6086 2.00000
429 -1.6015 2.00000
430 -1.5858 2.00000
431 -1.5738 2.00000
432 -1.5725 2.00000
433 -1.5674 2.00000
434 -1.5655 2.00000
435 -1.5626 2.00000
436 -1.5450 2.00000
437 -1.5293 2.00000
438 -1.5116 2.00000
439 -1.5009 2.00000
440 -1.4914 2.00000
441 -1.4791 2.00000
442 -1.4741 2.00000
443 -1.4528 2.00000
444 -1.4384 2.00000
445 -1.4166 2.00000
446 -1.4081 2.00000
447 -1.3990 2.00000
448 -1.3843 2.00000
449 -1.3782 2.00000
450 -1.3720 2.00000
451 -1.3616 2.00000
452 -1.3494 2.00000
453 -1.3473 2.00000
454 -1.3341 2.00000
455 -1.3314 2.00000
456 -1.3102 2.00000
457 -1.3057 2.00000
458 -1.3011 2.00000
459 -1.2815 2.00000
460 -1.2793 2.00000
461 -1.2633 2.00000
462 -1.2542 2.00000
463 -1.2376 2.00000
464 -1.2188 2.00000
465 -1.2137 2.00000
466 -1.2079 2.00000
467 -1.2002 2.00000
468 -1.1860 2.00000
469 -1.1767 2.00000
470 -1.1718 2.00000
471 -1.1470 2.00000
472 -1.1300 2.00000
473 -1.1180 2.00000
474 -1.1034 2.00000
475 -1.0846 2.00000
476 -1.0803 2.00000
477 -1.0698 2.00000
478 -1.0520 2.00000
479 -1.0403 2.00000
480 -1.0226 2.00000
481 -1.0064 2.00000
482 -1.0001 2.00000
483 -0.9872 2.00000
484 -0.9641 2.00000
485 -0.9618 2.00000
486 -0.9441 2.00000
487 -0.9298 2.00000
488 -0.9268 2.00000
489 -0.9092 2.00000
490 -0.9083 2.00000
491 -0.8890 2.00000
492 -0.8829 2.00000
493 -0.8729 2.00000
494 -0.8649 2.00000
495 -0.8530 2.00000
496 -0.8366 2.00000
497 -0.8312 2.00000
498 -0.8204 2.00000
499 -0.8098 2.00000
500 -0.8090 2.00000
501 -0.7904 2.00000
502 -0.7851 2.00000
503 -0.7796 2.00000
504 -0.7627 2.00000
505 -0.7393 2.00000
506 -0.7346 2.00000
507 -0.7283 2.00000
508 -0.7192 2.00000
509 -0.7118 2.00000
510 -0.7004 2.00000
511 -0.6985 2.00000
512 -0.6960 2.00000
513 -0.6817 2.00000
514 -0.6770 2.00000
515 -0.6671 2.00000
516 -0.6578 2.00000
517 -0.6390 2.00000
518 -0.6274 2.00000
519 -0.6229 2.00000
520 -0.6039 2.00000
521 -0.5998 2.00000
522 -0.5940 2.00000
523 -0.5801 2.00000
524 -0.5767 2.00000
525 -0.5689 2.00000
526 -0.5595 2.00000
527 -0.5438 2.00000
528 -0.5345 2.00000
529 -0.5244 2.00000
530 -0.5126 2.00000
531 -0.5005 2.00000
532 -0.4837 2.00000
533 -0.4745 2.00000
534 -0.4422 2.00001
535 -0.4335 2.00001
536 -0.4288 2.00002
537 -0.4272 2.00002
538 -0.4220 2.00002
539 -0.4100 2.00003
540 -0.3865 2.00006
541 -0.3787 2.00008
542 -0.3656 2.00011
543 -0.3600 2.00013
544 -0.3468 2.00019
545 -0.3266 2.00033
546 -0.3242 2.00035
547 -0.3155 2.00044
548 -0.3089 2.00053
549 -0.2960 2.00073
550 -0.2851 2.00096
551 -0.2640 2.00158
552 -0.2614 2.00168
553 -0.2378 2.00287
554 -0.2292 2.00344
555 -0.2204 2.00415
556 -0.2109 2.00503
557 -0.1966 2.00668
558 -0.1770 2.00963
559 -0.1612 2.01272
560 -0.1252 2.02250
561 -0.1146 2.02619
562 -0.1078 2.02871
563 -0.0970 2.03304
564 -0.0876 2.03701
565 -0.0596 2.04977
566 -0.0502 2.05404
567 -0.0457 2.05605
568 0.0033 2.07077
569 0.0203 2.06957
570 0.0586 2.04344
571 0.0648 2.03509
572 0.0813 2.00625
573 0.0952 1.97322
574 0.1165 1.90574
575 0.1288 1.85671
576 0.1630 1.68008
577 5.6926 0.00000
578 6.6836 0.00000
579 6.7198 0.00000
580 6.7382 0.00000
581 6.7583 0.00000
582 6.8301 0.00000
583 6.8657 0.00000
584 7.3213 0.00000
585 7.3870 0.00000
586 7.4273 0.00000
587 7.4644 0.00000
588 7.4807 0.00000
589 7.4842 0.00000
590 7.5058 0.00000
591 7.5110 0.00000
592 7.5333 0.00000
593 7.5687 0.00000
594 7.6127 0.00000
595 7.6400 0.00000
596 7.9239 0.00000
597 7.9498 0.00000
598 7.9774 0.00000
599 8.0098 0.00000
600 8.0467 0.00000
601 8.0647 0.00000
602 8.0713 0.00000
603 8.1340 0.00000
604 8.1600 0.00000
605 8.1772 0.00000
606 8.2245 0.00000
607 8.2280 0.00000
608 8.2683 0.00000
609 8.3098 0.00000
610 8.3307 0.00000
611 8.3556 0.00000
612 8.3849 0.00000
613 8.4034 0.00000
614 8.4168 0.00000
615 8.4473 0.00000
616 8.4593 0.00000
617 8.4819 0.00000
618 8.5231 0.00000
619 8.5692 0.00000
620 8.5836 0.00000
621 8.5978 0.00000
622 8.6360 0.00000
623 8.6554 0.00000
624 8.6666 0.00000
625 8.6798 0.00000
626 8.7123 0.00000
627 8.7404 0.00000
628 8.7548 0.00000
629 8.7639 0.00000
630 8.7769 0.00000
631 8.7938 0.00000
632 8.8071 0.00000
633 8.8403 0.00000
634 8.8702 0.00000
635 8.9154 0.00000
636 8.9285 0.00000
637 8.9424 0.00000
638 8.9616 0.00000
639 8.9953 0.00000
640 9.0099 0.00000
641 9.0232 0.00000
642 9.0326 0.00000
643 9.0572 0.00000
644 9.0621 0.00000
645 9.0856 0.00000
646 9.1039 0.00000
647 9.1208 0.00000
648 9.1326 0.00000
649 9.1384 0.00000
650 9.1535 0.00000
651 9.1977 0.00000
652 9.2053 0.00000
653 9.2201 0.00000
654 9.2306 0.00000
655 9.2447 0.00000
656 9.2545 0.00000
657 9.2770 0.00000
658 9.2924 0.00000
659 9.3113 0.00000
660 9.3194 0.00000
661 9.3309 0.00000
662 9.3548 0.00000
663 9.3611 0.00000
664 9.3726 0.00000
665 9.3778 0.00000
666 9.4131 0.00000
667 9.4243 0.00000
668 9.4298 0.00000
669 9.4512 0.00000
670 9.4628 0.00000
671 9.4801 0.00000
672 9.4912 0.00000
673 9.5112 0.00000
674 9.5270 0.00000
675 9.5387 0.00000
676 9.5499 0.00000
677 9.5601 0.00000
678 9.5742 0.00000
679 9.6019 0.00000
680 9.6061 0.00000
681 9.6122 0.00000
682 9.6279 0.00000
683 9.6407 0.00000
684 9.6535 0.00000
685 9.6746 0.00000
686 9.6795 0.00000
687 9.7033 0.00000
688 9.7166 0.00000
689 9.7209 0.00000
690 9.7339 0.00000
691 9.7446 0.00000
692 9.7562 0.00000
693 9.7616 0.00000
694 9.7764 0.00000
695 9.7902 0.00000
696 9.8266 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.901 26.374 0.001 -0.002 -0.000 0.001 -0.005 0.000
26.374 36.807 0.001 -0.003 -0.000 0.001 -0.006 0.000
0.001 0.001 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.000 -0.000 0.000 -0.000 4.236 0.000 -0.000 7.897
0.001 0.001 7.898 -0.001 0.000 14.736 -0.001 0.001
-0.005 -0.006 -0.001 7.898 -0.000 -0.001 14.737 -0.000
0.000 0.000 0.000 -0.000 7.897 0.001 -0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.268 -7.026 0.083 0.207 0.112 -0.031 -0.084 -0.044
-7.026 3.852 -0.061 -0.116 -0.072 0.020 0.047 0.027
0.083 -0.061 6.025 0.032 -0.317 -1.983 -0.010 0.123
0.207 -0.116 0.032 6.494 -0.110 -0.010 -2.171 0.038
0.112 -0.072 -0.317 -0.110 5.768 0.123 0.037 -1.884
-0.031 0.020 -1.983 -0.010 0.123 0.672 0.004 -0.047
-0.084 0.047 -0.010 -2.171 0.037 0.004 0.746 -0.014
-0.044 0.027 0.123 0.038 -1.884 -0.047 -0.014 0.635
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13824.79248-13464.72886-11117.61834 163.92724 350.47617 157.28407
Hartree 9403.36873 9520.19245 10063.81172 79.90363 168.09381 63.51319
E(xc) -5309.49057 -5308.92470 -5305.98225 0.16718 0.33082 0.16337
Local -12404.02093-12837.47780-15521.10616 -239.65979 -493.05436 -205.89362
n-local -1145.68983 -1145.46322 -1059.12455 2.14672 3.23064 1.50735
augment 587.68304 586.25325 566.86546 -0.48099 -1.70994 -1.00606
Kinetic 21256.12974 21209.71468 20846.84819 -4.88953 -40.33952 -22.40171
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1663069 -11.7881979 -97.6599324 1.1144522 -12.9723776 -6.8334126
in kB -4.0963157 -5.9130988 -48.9873719 0.5590224 -6.5070973 -3.4277202
external PRESSURE = -19.6655955 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.359E-01 -.203E+02 0.129E+02 0.115E+00 0.200E+02 -.117E+02 -.104E+00 0.333E+00 -.115E+01 -.785E-03 -.362E-02 -.214E-02
0.990E+01 -.200E+01 -.408E+01 -.997E+01 0.397E+01 0.449E+01 0.534E-01 -.202E+01 -.596E+00 -.201E-02 -.177E-02 0.211E-02
0.977E+01 -.144E+01 0.734E+01 -.903E+01 0.156E+01 -.653E+01 -.703E+00 -.139E+00 -.864E+00 0.830E-03 -.194E-02 -.674E-03
0.827E+01 -.228E+01 -.835E+01 -.918E+01 0.224E+01 0.832E+01 0.964E+00 0.251E-01 -.491E-01 0.688E-03 0.198E-03 0.273E-02
0.409E+02 -.119E+02 0.423E+02 -.430E+02 0.934E+01 -.448E+02 0.208E+01 0.256E+01 0.254E+01 -.603E-03 -.881E-03 0.119E-02
0.526E+01 -.518E+02 0.409E+02 -.770E+01 0.545E+02 -.441E+02 0.237E+01 -.276E+01 0.319E+01 -.770E-03 -.364E-03 -.554E-03
0.896E+01 0.143E+02 0.133E+02 -.787E+01 -.130E+02 -.120E+02 -.103E+01 -.147E+01 -.140E+01 0.482E-03 -.452E-03 -.705E-03
-.128E+02 0.525E+02 -.222E+02 0.107E+02 -.561E+02 0.236E+02 0.210E+01 0.360E+01 -.138E+01 0.161E-03 -.164E-03 -.178E-02
-.554E+01 0.745E+01 -.199E+00 0.418E+01 -.727E+01 -.907E-01 0.137E+01 -.258E+00 0.196E+00 0.213E-02 0.152E-02 -.174E-02
0.559E+02 0.240E+01 -.473E+02 -.573E+02 -.965E+00 0.500E+02 0.133E+01 -.136E+01 -.262E+01 0.318E-03 0.328E-02 0.311E-02
0.132E+02 0.145E+01 0.275E+01 -.125E+02 -.115E+01 -.255E+01 -.716E+00 -.545E+00 -.276E+00 0.274E-02 0.349E-02 0.104E-02
0.840E+01 -.365E+01 -.683E+01 -.920E+01 0.285E+01 0.607E+01 0.680E+00 0.885E+00 0.761E+00 0.246E-02 0.223E-02 0.207E-02
-.636E+02 0.116E+02 0.242E+02 0.663E+02 -.108E+02 -.254E+02 -.269E+01 -.852E+00 0.123E+01 0.170E-02 0.114E-02 0.155E-02
0.135E+02 0.125E+02 -.475E+01 -.126E+02 -.131E+02 0.416E+01 -.867E+00 0.664E+00 0.728E+00 0.129E-02 -.846E-05 -.261E-02
-.235E+01 0.268E+01 0.944E+00 0.258E+01 -.278E+01 -.169E+01 -.233E+00 0.962E-01 0.755E+00 0.131E-02 -.271E-03 -.204E-02
0.976E+01 -.451E+01 -.300E+01 -.101E+02 0.341E+01 0.283E+01 0.299E+00 0.107E+01 0.255E+00 0.411E-03 -.669E-04 -.232E-02
-.412E+02 0.130E+02 0.201E+02 0.456E+02 -.122E+02 -.215E+02 -.431E+01 -.847E+00 0.142E+01 0.583E-03 0.219E-02 0.611E-03
0.405E+02 0.773E+01 -.420E+02 -.430E+02 -.461E+01 0.446E+02 0.254E+01 -.310E+01 -.259E+01 -.521E-03 -.105E-02 -.589E-04
-.647E+01 0.728E+01 -.107E+02 0.514E+01 -.636E+01 0.971E+01 0.121E+01 -.887E+00 0.930E+00 0.137E-03 -.860E-03 -.710E-03
0.255E+02 -.446E+01 -.131E+02 -.236E+02 0.296E+01 0.112E+02 -.184E+01 0.163E+01 0.185E+01 -.583E-03 -.246E-02 0.447E-03
-.438E+02 0.892E+01 0.280E+02 0.486E+02 -.831E+01 -.290E+02 -.464E+01 -.628E+00 0.930E+00 0.202E-02 0.231E-04 0.624E-03
0.456E+02 0.900E+01 -.430E+02 -.474E+02 -.571E+01 0.449E+02 0.183E+01 -.332E+01 -.187E+01 -.497E-03 0.475E-03 0.402E-03
-.553E+00 -.657E+01 -.227E+00 -.307E+00 0.714E+01 -.605E+00 0.846E+00 -.594E+00 0.751E+00 -.182E-03 0.574E-03 -.348E-03
0.107E+02 -.939E+01 -.386E+01 -.954E+01 0.772E+01 0.318E+01 -.114E+01 0.172E+01 0.483E+00 -.147E-02 0.108E-03 -.534E-03
0.631E+01 -.250E+02 0.175E+02 -.522E+01 0.241E+02 -.163E+02 -.124E+01 0.863E+00 -.123E+01 0.342E-03 -.182E-02 -.198E-02
-.154E+02 -.116E+01 0.356E+01 0.143E+02 0.153E+01 -.258E+01 0.114E+01 -.302E+00 -.105E+01 0.153E-03 -.726E-03 0.461E-03
0.490E+01 0.136E+01 0.153E+02 -.487E+01 -.158E+01 -.145E+02 -.348E-01 0.152E+00 -.629E+00 0.143E-03 0.775E-03 -.741E-03
-.261E+01 0.651E+01 0.553E+01 0.264E+01 -.591E+01 -.527E+01 -.467E-01 -.646E+00 -.319E+00 -.854E-03 0.104E-02 0.119E-02
0.102E+02 -.116E+02 -.393E+01 -.868E+01 0.114E+02 0.425E+01 -.151E+01 0.135E+00 -.273E+00 -.166E-02 0.432E-03 0.152E-02
-.631E+00 -.538E+02 0.524E+02 -.216E+01 0.555E+02 -.547E+02 0.276E+01 -.173E+01 0.226E+01 0.812E-03 -.314E-03 -.741E-03
0.140E+02 0.759E+01 -.268E+01 -.131E+02 -.753E+01 0.336E+01 -.914E+00 -.455E-01 -.634E+00 -.813E-03 0.110E-02 0.986E-03
-.473E+01 0.593E+02 -.261E+02 0.356E+01 -.630E+02 0.272E+02 0.117E+01 0.366E+01 -.892E+00 -.486E-03 -.702E-03 -.365E-03
-.725E+01 0.659E+01 -.549E+01 0.671E+01 -.628E+01 0.431E+01 0.546E+00 -.455E+00 0.110E+01 -.485E-03 0.193E-02 -.419E-03
0.908E+01 0.577E+01 -.479E+01 -.717E+01 -.562E+01 0.347E+01 -.195E+01 -.181E+00 0.139E+01 -.171E-02 0.233E-02 0.117E-02
-.250E+02 0.629E+01 -.385E+02 0.274E+02 -.838E+01 0.415E+02 -.247E+01 0.199E+01 -.298E+01 -.133E-03 0.104E-02 0.235E-02
0.442E+02 -.124E+02 0.270E+02 -.483E+02 0.107E+02 -.284E+02 0.404E+01 0.169E+01 0.127E+01 -.340E-02 0.128E-03 0.480E-03
-.454E+01 0.123E+02 -.509E+01 0.354E+01 -.119E+02 0.430E+01 0.985E+00 -.410E+00 0.825E+00 -.177E-02 0.120E-02 -.191E-03
-.793E+01 0.106E+02 -.725E+01 0.783E+01 -.113E+02 0.708E+01 0.828E-01 0.854E+00 0.205E+00 -.119E-02 -.612E-03 -.200E-02
0.847E+01 0.194E+01 -.871E+00 -.823E+01 -.168E+01 0.701E+00 -.159E+00 -.307E+00 0.208E+00 -.154E-02 -.729E-03 -.147E-02
0.163E+01 0.707E+01 -.220E+01 -.111E+01 -.718E+01 0.215E+01 -.522E+00 0.405E-01 0.639E-01 -.129E-02 -.304E-03 -.688E-03
0.672E+01 -.424E+01 -.411E+01 -.586E+01 0.269E+01 0.396E+01 -.884E+00 0.150E+01 0.254E+00 -.510E-03 -.888E-04 0.122E-02
-.680E+01 0.492E+01 0.857E+01 0.632E+01 -.500E+01 -.821E+01 0.377E+00 0.141E+00 -.351E+00 -.245E-02 -.143E-02 -.115E-02
-.667E+01 0.114E+02 0.509E+00 0.515E+01 -.927E+01 -.200E+00 0.141E+01 -.220E+01 -.288E+00 -.743E-03 -.201E-02 -.531E-03
0.140E+02 -.481E+00 -.148E+02 -.120E+02 0.871E-01 0.134E+02 -.202E+01 0.455E+00 0.152E+01 -.768E-03 -.167E-02 -.156E-02
0.128E+02 -.237E+01 0.342E+01 -.115E+02 0.200E+01 -.337E+01 -.126E+01 0.343E+00 0.610E-01 -.260E-02 -.188E-02 -.952E-03
-.101E+02 0.712E+01 -.718E+00 0.104E+02 -.751E+01 0.976E+00 -.311E+00 0.362E+00 -.367E+00 -.422E-03 0.111E-02 0.749E-03
-.671E+01 -.286E+01 -.165E+01 0.591E+01 0.400E+01 0.139E+01 0.800E+00 -.130E+01 0.220E+00 -.168E-02 -.296E-03 0.145E-03
0.219E+01 -.125E+02 0.137E+01 -.924E+00 0.119E+02 -.963E+00 -.131E+01 0.642E+00 -.468E+00 0.513E-03 0.875E-03 0.194E-02
-.278E+01 -.165E+02 0.129E+02 0.362E+01 0.166E+02 -.121E+02 -.975E+00 -.646E-01 -.852E+00 0.810E-03 -.322E-02 -.250E-02
-.599E+02 -.641E+01 -.223E+02 0.635E+02 0.523E+01 0.238E+02 -.357E+01 0.120E+01 -.149E+01 0.220E-02 -.140E-02 0.162E-02
-.262E+01 -.700E+01 0.914E+01 0.303E+01 0.651E+01 -.881E+01 -.412E+00 0.465E+00 -.285E+00 -.421E-03 -.221E-02 -.821E-03
-.160E+02 0.451E+01 0.182E+01 0.151E+02 -.475E+01 -.128E+01 0.912E+00 0.325E+00 -.605E+00 -.339E-03 -.213E-02 0.292E-02
-.146E+01 -.458E+01 -.441E+01 0.310E+01 0.480E+01 0.451E+01 -.171E+01 -.269E+00 -.161E+00 0.201E-02 0.280E-03 0.158E-02
-.545E+01 -.608E+02 0.445E+02 0.288E+01 0.622E+02 -.469E+02 0.257E+01 -.135E+01 0.252E+01 -.498E-03 -.174E-02 -.115E-02
0.264E+01 0.155E+02 -.406E+01 -.205E+01 -.151E+02 0.493E+01 -.554E+00 -.462E+00 -.852E+00 0.799E-03 -.118E-03 0.159E-02
-.183E+02 0.565E+02 -.214E+02 0.166E+02 -.601E+02 0.226E+02 0.170E+01 0.352E+01 -.111E+01 -.390E-04 -.224E-02 -.163E-02
-.806E+01 0.652E+01 -.147E+01 0.758E+01 -.600E+01 0.135E+01 0.485E+00 -.445E+00 0.562E-01 -.144E-02 0.918E-03 -.170E-02
-.708E+01 0.615E+01 -.287E+01 0.878E+01 -.715E+01 0.218E+01 -.173E+01 0.109E+01 0.620E+00 0.159E-02 0.132E-03 0.352E-02
-.131E+01 -.534E+00 0.767E+01 0.134E+01 0.523E+00 -.744E+01 0.708E-01 -.101E+00 -.246E+00 -.198E-02 0.242E-02 0.357E-03
-.116E+02 0.256E+01 0.788E+01 0.110E+02 -.284E+01 -.745E+01 0.422E+00 0.344E+00 -.491E+00 0.398E-03 0.163E-02 0.155E-02
-.237E+02 0.138E+01 -.942E+01 0.221E+02 -.190E+01 0.837E+01 0.164E+01 0.533E+00 0.109E+01 -.614E-03 -.732E-03 0.942E-03
-.113E+01 0.468E+01 -.420E+01 0.180E+01 -.575E+01 0.426E+01 -.577E+00 0.125E+01 -.785E-01 0.281E-03 -.110E-02 -.372E-02
-.263E+01 0.467E+00 -.427E+01 0.282E+01 -.161E+00 0.431E+01 -.166E+00 -.356E+00 0.104E-01 -.460E-04 -.104E-02 0.385E-03
-.287E+01 0.861E+01 -.983E+01 0.308E+01 -.809E+01 0.959E+01 -.259E+00 -.600E+00 0.312E+00 0.126E-02 0.955E-03 -.185E-02
-.502E+02 0.144E+02 0.188E+02 0.549E+02 -.128E+02 -.202E+02 -.484E+01 -.166E+01 0.132E+01 0.540E-03 0.171E-02 -.506E-03
-.188E+02 0.348E+01 0.533E+01 0.183E+02 -.332E+01 -.496E+01 0.402E+00 -.156E+00 -.291E+00 0.257E-02 0.662E-03 0.469E-03
-.168E+02 -.258E+01 -.262E+01 0.156E+02 0.243E+01 0.215E+01 0.109E+01 0.143E+00 0.451E+00 0.943E-03 0.179E-03 -.135E-02
0.260E+01 0.508E+00 -.363E+01 -.127E+01 0.224E+00 0.400E+01 -.140E+01 -.689E+00 -.403E+00 0.115E-02 0.907E-03 -.125E-02
0.423E+00 -.548E+01 -.800E+00 0.822E+00 0.555E+01 0.999E+00 -.121E+01 -.100E+00 -.121E+00 0.545E-03 0.110E-03 0.445E-03
0.238E+02 -.132E+01 -.344E+02 -.261E+02 0.300E+01 0.380E+02 0.234E+01 -.157E+01 -.377E+01 -.144E-03 0.272E-02 -.579E-03
-.855E+01 -.118E+02 -.802E+01 0.776E+01 0.119E+02 0.703E+01 0.782E+00 -.115E+00 0.879E+00 0.149E-02 0.977E-03 0.235E-02
0.108E+02 0.212E+01 0.717E+01 -.925E+01 -.195E+01 -.689E+01 -.162E+01 0.414E-01 -.371E+00 0.138E-02 0.159E-02 0.129E-02
0.135E+02 -.671E+02 -.704E+02 -.162E+02 0.808E+02 0.869E+02 0.277E+01 -.137E+02 -.165E+02 -.102E-02 -.656E-02 -.154E-02
0.146E+02 0.252E+02 0.518E+02 -.141E+02 -.368E+02 -.670E+02 -.424E+00 0.115E+02 0.152E+02 -.854E-03 -.482E-02 0.520E-02
-.503E+01 -.515E+02 0.809E+02 0.691E+01 0.629E+02 -.961E+02 -.186E+01 -.114E+02 0.151E+02 -.267E-03 -.827E-02 -.528E-02
0.380E+02 0.338E+02 -.105E+03 -.389E+02 -.451E+02 0.122E+03 0.866E+00 0.112E+02 -.173E+02 0.839E-03 0.477E-02 0.785E-02
0.591E+02 -.148E+01 0.760E+02 -.717E+02 0.268E+01 -.910E+02 0.125E+02 -.121E+01 0.149E+02 0.178E-02 0.280E-03 0.671E-03
0.533E+02 0.131E+02 -.782E+02 -.657E+02 -.170E+02 0.937E+02 0.124E+02 0.387E+01 -.154E+02 0.185E-02 -.199E-02 0.535E-02
-.539E+01 -.662E+02 -.583E+02 0.171E+02 0.765E+02 0.730E+02 -.117E+02 -.103E+02 -.147E+02 -.337E-02 -.204E-02 0.526E-02
-.314E+02 -.671E+02 -.425E+02 0.443E+02 0.781E+02 0.566E+02 -.128E+02 -.111E+02 -.140E+02 -.259E-02 -.300E-03 0.504E-03
0.260E+02 -.258E+02 0.776E+02 -.304E+02 0.333E+02 -.899E+02 0.434E+01 -.745E+01 0.123E+02 0.321E-03 -.554E-03 0.292E-02
-.174E+01 0.951E+02 -.760E+02 0.454E+01 -.109E+03 0.929E+02 -.286E+01 0.139E+02 -.169E+02 0.153E-02 -.270E-02 -.624E-02
0.477E+02 0.365E+02 0.442E+02 -.580E+02 -.416E+02 -.569E+02 0.103E+02 0.514E+01 0.126E+02 -.969E-03 -.594E-04 -.876E-03
0.383E+02 -.997E+01 -.720E+02 -.486E+02 0.167E+02 0.882E+02 0.103E+02 -.669E+01 -.162E+02 -.152E-02 -.171E-02 -.395E-02
-.422E+02 -.756E+01 -.437E+02 0.541E+02 0.327E+00 0.600E+02 -.118E+02 0.727E+01 -.164E+02 0.539E-03 -.458E-02 -.277E-02
-.238E+02 -.375E+02 0.916E+02 0.348E+02 0.378E+02 -.106E+03 -.111E+02 -.313E+00 0.147E+02 -.265E-02 -.505E-02 -.382E-02
-.623E+01 -.237E+02 -.502E+02 0.877E+01 0.334E+02 0.629E+02 -.252E+01 -.967E+01 -.126E+02 0.346E-02 0.115E-02 -.304E-03
0.155E+02 0.639E+02 0.559E+02 -.108E+02 -.781E+02 -.732E+02 -.471E+01 0.141E+02 0.173E+02 0.339E-02 0.579E-02 0.505E-02
0.180E+02 -.406E+02 0.656E+02 -.208E+02 0.520E+02 -.802E+02 0.278E+01 -.114E+02 0.147E+02 0.283E-02 0.819E-02 0.566E-03
0.311E+02 0.188E+02 -.837E+02 -.325E+02 -.290E+02 0.979E+02 0.138E+01 0.104E+02 -.140E+02 0.117E-02 0.340E-03 0.150E-02
0.461E+02 -.430E+02 0.774E+02 -.603E+02 0.527E+02 -.951E+02 0.143E+02 -.974E+01 0.177E+02 0.371E-02 0.342E-02 0.291E-02
0.588E+02 0.332E+02 -.920E+02 -.729E+02 -.408E+02 0.110E+03 0.141E+02 0.762E+01 -.185E+02 0.585E-02 0.408E-02 0.441E-02
-.981E+02 0.496E+02 0.721E+02 0.113E+03 -.581E+02 -.894E+02 -.152E+02 0.852E+01 0.172E+02 0.286E-02 0.175E-02 0.902E-02
-.298E+02 -.197E+02 -.234E+02 0.337E+02 0.294E+02 0.348E+02 -.389E+01 -.955E+01 -.115E+02 0.180E-02 0.198E-02 -.131E-02
0.786E+01 0.545E+02 0.716E+02 -.631E+01 -.671E+02 -.885E+02 -.159E+01 0.128E+02 0.168E+02 0.119E-02 0.710E-03 -.620E-02
0.329E+02 -.195E+02 0.712E+02 -.465E+02 0.266E+02 -.861E+02 0.135E+02 -.706E+01 0.149E+02 0.379E-02 -.748E-03 -.116E-02
0.500E+02 0.248E+02 -.895E+02 -.562E+02 -.354E+02 0.105E+03 0.626E+01 0.106E+02 -.158E+02 0.637E-03 0.349E-02 -.189E-02
0.602E+02 -.245E+02 0.705E+02 -.728E+02 0.315E+02 -.851E+02 0.125E+02 -.698E+01 0.146E+02 -.187E-02 0.128E-03 -.348E-02
0.439E+02 0.428E+02 -.596E+02 -.550E+02 -.528E+02 0.723E+02 0.111E+02 0.998E+01 -.127E+02 -.425E-03 0.563E-03 -.622E-02
-.286E+02 -.159E+02 -.643E+02 0.411E+02 0.235E+02 0.782E+02 -.126E+02 -.763E+01 -.139E+02 0.537E-02 0.230E-02 -.475E-02
-.427E+02 0.312E+02 0.680E+02 0.555E+02 -.363E+02 -.845E+02 -.126E+02 0.517E+01 0.166E+02 0.136E-02 -.488E-03 -.754E-02
-.221E+02 -.431E+02 -.448E+02 0.277E+02 0.543E+02 0.593E+02 -.558E+01 -.110E+02 -.145E+02 0.280E-02 0.675E-02 0.688E-03
-.509E+01 0.661E+02 0.509E+02 0.124E+02 -.785E+02 -.683E+02 -.732E+01 0.123E+02 0.174E+02 -.622E-03 -.295E-02 0.294E-03
0.290E+02 -.956E+01 0.594E+02 -.376E+02 0.171E+02 -.733E+02 0.861E+01 -.759E+01 0.139E+02 -.785E-03 0.159E-02 -.141E-02
0.164E+02 0.245E+02 -.651E+02 -.172E+02 -.344E+02 0.783E+02 0.815E+00 0.999E+01 -.131E+02 -.234E-02 -.441E-02 0.177E-02
0.721E+02 -.265E+02 0.771E+02 -.874E+02 0.330E+02 -.970E+02 0.153E+02 -.653E+01 0.200E+02 -.801E-03 -.437E-02 0.433E-04
0.525E+02 0.352E+02 -.781E+02 -.637E+02 -.420E+02 0.936E+02 0.113E+02 0.676E+01 -.154E+02 -.458E-03 -.198E-02 0.450E-03
-.821E+02 0.230E+02 0.701E+02 0.958E+02 -.280E+02 -.850E+02 -.137E+02 0.503E+01 0.148E+02 0.437E-02 0.108E-04 0.209E-02
-.537E+02 -.321E+02 -.310E+02 0.636E+02 0.401E+02 0.440E+02 -.998E+01 -.808E+01 -.130E+02 0.154E-02 -.294E-03 -.165E-02
-.210E+02 0.643E+02 0.766E+02 0.302E+02 -.801E+02 -.966E+02 -.923E+01 0.157E+02 0.201E+02 -.207E-02 0.709E-03 -.985E-03
0.458E+02 -.134E+02 0.565E+02 -.581E+02 0.187E+02 -.671E+02 0.122E+02 -.529E+01 0.106E+02 0.221E-02 0.853E-03 -.431E-03
-.302E+02 -.136E+01 -.536E+02 0.382E+02 -.102E+02 0.682E+02 -.795E+01 0.116E+02 -.146E+02 -.172E-02 -.889E-03 -.649E-03
0.501E+02 -.508E+02 0.622E+02 -.647E+02 0.603E+02 -.777E+02 0.146E+02 -.954E+01 0.156E+02 -.327E-02 -.507E-03 -.253E-03
0.596E+02 0.358E+02 -.738E+02 -.726E+02 -.444E+02 0.901E+02 0.131E+02 0.858E+01 -.162E+02 -.291E-02 0.151E-02 -.195E-02
-.494E+02 0.629E+02 0.468E+02 0.618E+02 -.749E+02 -.586E+02 -.124E+02 0.120E+02 0.118E+02 0.861E-03 0.499E-02 -.126E-02
0.116E+02 -.778E+02 -.760E+02 -.134E+02 0.927E+02 0.954E+02 0.189E+01 -.148E+02 -.195E+02 -.863E-04 -.426E-02 -.269E-02
0.157E+02 0.375E+02 0.653E+02 -.211E+02 -.504E+02 -.802E+02 0.544E+01 0.128E+02 0.149E+02 0.448E-04 -.243E-02 0.266E-02
-.288E+02 -.502E+02 0.854E+02 0.370E+02 0.614E+02 -.100E+03 -.828E+01 -.111E+02 0.150E+02 0.856E-03 -.367E-02 -.439E-02
-.327E+01 0.527E+02 -.711E+02 0.288E+01 -.658E+02 0.877E+02 0.423E+00 0.132E+02 -.165E+02 -.364E-03 0.645E-02 0.526E-02
0.325E+02 -.166E+02 0.732E+02 -.433E+02 0.197E+02 -.872E+02 0.109E+02 -.313E+01 0.139E+02 -.142E-02 -.201E-02 0.995E-03
0.398E+02 -.135E+02 -.557E+02 -.512E+02 0.185E+02 0.707E+02 0.114E+02 -.505E+01 -.150E+02 -.657E-03 0.353E-02 0.213E-02
-.518E+02 -.205E+02 -.850E+02 0.667E+02 0.236E+02 0.102E+03 -.149E+02 -.295E+01 -.174E+02 -.116E-02 -.868E-03 0.342E-02
-.323E+02 0.640E+01 0.642E+02 0.463E+02 -.109E+02 -.801E+02 -.140E+02 0.444E+01 0.158E+02 -.326E-02 -.450E-03 0.308E-02
0.163E+01 -.565E+02 -.721E+02 -.223E+01 0.685E+02 0.867E+02 0.714E+00 -.118E+02 -.146E+02 -.320E-02 0.910E-03 0.193E-02
-.269E+01 -.410E+02 0.458E+02 0.649E+01 0.515E+02 -.578E+02 -.384E+01 -.105E+02 0.119E+02 -.140E-02 0.317E-02 0.424E-02
-.157E+02 0.966E+02 -.718E+02 0.191E+02 -.111E+03 0.872E+02 -.338E+01 0.143E+02 -.155E+02 -.116E-02 -.452E-02 -.531E-02
0.360E+02 0.563E+02 0.339E+02 -.455E+02 -.637E+02 -.465E+02 0.953E+01 0.746E+01 0.124E+02 0.674E-05 -.185E-03 0.170E-02
0.267E+02 -.250E+02 -.684E+02 -.341E+02 0.374E+02 0.826E+02 0.742E+01 -.123E+02 -.144E+02 -.171E-02 -.825E-03 -.445E-03
-.516E+02 -.223E+01 -.357E+02 0.648E+02 -.646E+01 0.524E+02 -.132E+02 0.877E+01 -.168E+02 0.203E-02 -.353E-02 -.327E-02
-.808E+01 -.498E+02 0.888E+02 0.170E+02 0.529E+02 -.102E+03 -.877E+01 -.305E+01 0.128E+02 0.636E-03 -.151E-02 -.208E-02
0.144E+02 -.209E+02 -.388E+02 -.182E+02 0.316E+02 0.504E+02 0.383E+01 -.106E+02 -.117E+02 0.415E-03 0.492E-02 -.806E-03
-.249E+02 0.251E+02 0.822E+02 0.312E+02 -.338E+02 -.980E+02 -.616E+01 0.872E+01 0.159E+02 -.460E-02 0.437E-02 0.191E-02
0.132E+02 -.499E+02 0.556E+02 -.175E+02 0.639E+02 -.729E+02 0.434E+01 -.139E+02 0.174E+02 0.229E-03 0.558E-02 0.297E-02
0.325E+02 0.470E+02 -.385E+02 -.386E+02 -.584E+02 0.530E+02 0.612E+01 0.114E+02 -.144E+02 -.475E-02 -.299E-02 -.162E-02
0.680E+02 -.349E+02 0.662E+02 -.816E+02 0.446E+02 -.801E+02 0.136E+02 -.973E+01 0.139E+02 -.511E-02 0.188E-02 0.317E-02
-.391E+02 -.427E+01 -.870E+02 0.529E+02 0.824E+01 0.105E+03 -.137E+02 -.402E+01 -.177E+02 -.222E-02 0.214E-02 -.870E-03
-.204E+02 0.298E+02 0.666E+02 0.348E+02 -.341E+02 -.858E+02 -.144E+02 0.436E+01 0.191E+02 -.121E-02 0.425E-02 0.284E-02
0.547E+02 -.139E+02 -.422E+02 -.650E+02 0.249E+02 0.519E+02 0.104E+02 -.109E+02 -.988E+01 -.851E-03 0.128E-02 0.556E-03
-.279E+02 0.511E+02 0.625E+02 0.331E+02 -.627E+02 -.782E+02 -.524E+01 0.116E+02 0.157E+02 -.163E-02 -.366E-03 -.326E-02
0.127E+02 -.406E+02 0.675E+02 -.142E+02 0.534E+02 -.832E+02 0.162E+01 -.127E+02 0.157E+02 -.290E-02 -.123E-02 -.235E-02
0.213E+02 0.454E+02 -.780E+02 -.289E+02 -.572E+02 0.947E+02 0.761E+01 0.118E+02 -.167E+02 -.102E-02 0.319E-02 0.423E-03
0.384E+02 -.256E+02 0.583E+02 -.510E+02 0.340E+02 -.721E+02 0.125E+02 -.845E+01 0.137E+02 -.152E-02 -.256E-03 -.106E-02
0.459E+02 0.475E+02 -.576E+02 -.583E+02 -.574E+02 0.709E+02 0.123E+02 0.992E+01 -.133E+02 -.208E-02 -.545E-03 -.256E-02
-.542E+02 -.121E+02 -.815E+02 0.669E+02 0.184E+02 0.977E+02 -.127E+02 -.620E+01 -.162E+02 -.183E-02 0.154E-02 -.217E-02
-.458E+02 0.414E+02 0.726E+02 0.604E+02 -.466E+02 -.911E+02 -.145E+02 0.522E+01 0.186E+02 0.103E-02 0.158E-02 -.398E-02
-.336E+02 -.171E+02 -.984E+02 0.398E+02 0.282E+02 0.117E+03 -.609E+01 -.110E+02 -.184E+02 -.185E-02 -.195E-03 0.196E-02
-.666E+01 0.500E+02 0.685E+02 0.837E+01 -.614E+02 -.841E+02 -.170E+01 0.114E+02 0.157E+02 -.209E-02 -.239E-02 -.218E-02
0.965E+01 -.304E+02 0.661E+02 -.114E+02 0.421E+02 -.808E+02 0.178E+01 -.117E+02 0.147E+02 -.669E-03 -.172E-02 -.362E-03
-.969E+01 0.361E+02 -.718E+02 0.112E+02 -.476E+02 0.867E+02 -.163E+01 0.114E+02 -.149E+02 0.571E-03 -.240E-02 -.197E-02
0.383E+02 -.325E+02 0.590E+02 -.526E+02 0.409E+02 -.753E+02 0.143E+02 -.839E+01 0.164E+02 0.769E-03 -.280E-02 -.321E-02
0.452E+02 0.307E+02 -.794E+02 -.593E+02 -.375E+02 0.956E+02 0.140E+02 0.684E+01 -.161E+02 -.174E-02 -.352E-02 -.167E-02
-.478E+02 -.306E+02 -.749E+02 0.630E+02 0.376E+02 0.920E+02 -.152E+02 -.699E+01 -.172E+02 -.379E-02 -.183E-02 -.203E-02
-.927E+01 0.401E+02 0.656E+02 0.217E+02 -.493E+02 -.804E+02 -.124E+02 0.925E+01 0.149E+02 -.325E-02 -.305E-02 -.150E-02
0.277E+01 -.416E+02 -.669E+02 -.844E+00 0.538E+02 0.833E+02 -.195E+01 -.122E+02 -.164E+02 -.264E-02 -.156E-02 -.234E-02
-.197E+02 0.430E+02 0.817E+02 0.221E+02 -.582E+02 -.100E+03 -.235E+01 0.150E+02 0.186E+02 -.271E-03 0.200E-02 0.216E-02
0.172E+02 -.453E+02 0.671E+02 -.212E+02 0.559E+02 -.821E+02 0.408E+01 -.106E+02 0.150E+02 -.358E-02 -.168E-02 -.529E-03
-.316E+02 0.330E+01 -.488E+02 0.384E+02 -.162E+02 0.648E+02 -.684E+01 0.128E+02 -.161E+02 0.200E-02 0.127E-02 0.108E-02
0.350E+02 -.449E+02 0.534E+02 -.476E+02 0.512E+02 -.676E+02 0.126E+02 -.625E+01 0.143E+02 0.859E-03 0.867E-03 0.311E-02
0.368E+02 -.335E+01 -.643E+02 -.477E+02 0.768E+00 0.788E+02 0.110E+02 0.250E+01 -.144E+02 -.188E-03 0.135E-02 0.150E-02
-.417E+02 -.353E+02 -.605E+02 0.552E+02 0.478E+02 0.730E+02 -.134E+02 -.125E+02 -.125E+02 -.732E-03 0.155E-02 0.697E-03
-.844E+01 0.485E+02 0.509E+02 0.198E+02 -.600E+02 -.630E+02 -.114E+02 0.115E+02 0.121E+02 -.942E-03 0.431E-03 0.794E-03
-.136E+02 -.632E+02 -.727E+02 0.133E+02 0.762E+02 0.902E+02 0.247E+00 -.130E+02 -.175E+02 0.172E-02 -.447E-02 -.273E-02
-.601E+02 0.350E+02 0.414E+02 0.690E+02 -.455E+02 -.549E+02 -.890E+01 0.105E+02 0.134E+02 0.944E-03 -.609E-02 0.577E-02
-.175E+02 -.560E+02 0.884E+02 0.201E+02 0.690E+02 -.105E+03 -.256E+01 -.130E+02 0.168E+02 0.612E-03 -.815E-02 -.534E-02
0.192E+01 0.560E+02 -.730E+02 -.799E+01 -.687E+02 0.894E+02 0.604E+01 0.126E+02 -.165E+02 0.170E-02 0.858E-03 0.841E-02
0.339E+02 -.349E+02 0.583E+02 -.457E+02 0.435E+02 -.699E+02 0.116E+02 -.866E+01 0.117E+02 -.218E-02 -.438E-02 0.441E-02
0.302E+02 0.334E+02 -.521E+02 -.423E+02 -.411E+02 0.659E+02 0.121E+02 0.762E+01 -.138E+02 0.489E-03 -.299E-02 0.378E-02
-.930E+02 -.377E+02 -.686E+02 0.108E+03 0.456E+02 0.832E+02 -.152E+02 -.786E+01 -.146E+02 0.470E-02 -.172E-02 0.270E-02
-.502E+02 -.462E+01 0.637E+02 0.627E+02 0.425E+01 -.789E+02 -.124E+02 0.282E+00 0.152E+02 0.326E-02 0.240E-04 0.295E-02
-.582E+01 -.523E+02 -.736E+02 0.556E+01 0.637E+02 0.876E+02 0.276E+00 -.113E+02 -.140E+02 0.300E-02 0.121E-02 0.320E-02
-.273E+02 -.289E+02 0.422E+02 0.326E+02 0.395E+02 -.541E+02 -.542E+01 -.105E+02 0.119E+02 0.257E-02 0.117E-02 0.510E-02
-.178E+02 0.962E+02 -.730E+02 0.202E+02 -.111E+03 0.897E+02 -.240E+01 0.151E+02 -.168E+02 -.153E-02 -.590E-02 -.743E-02
0.349E+02 0.209E+02 0.469E+02 -.463E+02 -.205E+02 -.598E+02 0.113E+02 -.432E+00 0.128E+02 0.498E-03 -.242E-02 -.169E-02
0.193E+02 -.162E+02 -.778E+02 -.283E+02 0.273E+02 0.937E+02 0.902E+01 -.111E+02 -.159E+02 0.338E-04 -.237E-02 -.199E-02
-.601E+02 -.135E+02 -.519E+02 0.735E+02 0.833E+01 0.692E+02 -.133E+02 0.527E+01 -.174E+02 0.807E-03 -.584E-02 -.414E-02
-.285E+02 -.425E+02 0.102E+03 0.392E+02 0.446E+02 -.117E+03 -.108E+02 -.214E+01 0.153E+02 0.126E-02 -.313E-02 -.248E-02
-.175E+02 -.341E+02 -.562E+02 0.202E+02 0.452E+02 0.713E+02 -.270E+01 -.111E+02 -.151E+02 -.223E-02 0.538E-03 -.996E-04
-.203E+02 0.481E+02 0.739E+02 0.214E+02 -.605E+02 -.887E+02 -.125E+01 0.122E+02 0.148E+02 0.190E-02 0.236E-02 0.749E-02
0.118E+02 -.370E+02 0.653E+02 -.165E+02 0.473E+02 -.802E+02 0.471E+01 -.103E+02 0.149E+02 -.322E-02 0.684E-02 0.108E-02
-.139E+02 0.409E+02 -.574E+02 0.124E+02 -.529E+02 0.725E+02 0.159E+01 0.121E+02 -.151E+02 0.145E-02 0.110E-02 0.256E-02
0.380E+02 -.219E+02 0.719E+02 -.509E+02 0.277E+02 -.862E+02 0.129E+02 -.584E+01 0.143E+02 0.113E-02 0.548E-02 0.356E-02
0.360E+02 0.238E+02 -.531E+02 -.487E+02 -.299E+02 0.681E+02 0.128E+02 0.611E+01 -.150E+02 -.238E-02 0.236E-02 0.228E-02
-.643E+02 -.236E+01 -.813E+02 0.791E+02 0.673E+01 0.981E+02 -.148E+02 -.442E+01 -.168E+02 0.155E-02 -.491E-03 0.236E-02
-.572E+02 0.283E+02 0.771E+02 0.725E+02 -.333E+02 -.953E+02 -.152E+02 0.496E+01 0.182E+02 -.242E-02 0.230E-02 0.324E-02
0.298E+02 -.237E+02 -.614E+02 -.398E+02 0.361E+02 0.740E+02 0.100E+02 -.123E+02 -.126E+02 0.352E-03 -.124E-02 0.558E-03
-.215E+02 0.454E+02 0.601E+02 0.244E+02 -.572E+02 -.754E+02 -.292E+01 0.119E+02 0.153E+02 0.768E-03 0.141E-02 -.677E-02
-.341E+01 -.411E+02 0.718E+02 0.215E+01 0.542E+02 -.889E+02 0.131E+01 -.132E+02 0.170E+02 -.145E-02 -.298E-02 -.697E-03
0.343E+02 0.271E+02 -.100E+03 -.428E+02 -.376E+02 0.118E+03 0.849E+01 0.106E+02 -.175E+02 0.112E-02 0.521E-02 -.345E-02
0.269E+02 -.422E+02 0.464E+02 -.381E+02 0.548E+02 -.580E+02 0.111E+02 -.126E+02 0.117E+02 0.327E-02 -.336E-05 -.422E-02
0.296E+02 0.411E+02 -.693E+02 -.417E+02 -.515E+02 0.820E+02 0.121E+02 0.104E+02 -.127E+02 0.106E-02 -.315E-03 -.191E-02
-.521E+02 -.239E+02 -.699E+02 0.650E+02 0.318E+02 0.850E+02 -.129E+02 -.792E+01 -.152E+02 -.811E-03 0.149E-02 -.446E-02
-.474E+02 0.354E+02 0.552E+02 0.601E+02 -.413E+02 -.696E+02 -.126E+02 0.593E+01 0.145E+02 -.199E-02 -.584E-03 -.473E-02
-.545E+02 -.330E+02 -.406E+02 0.627E+02 0.438E+02 0.547E+02 -.815E+01 -.108E+02 -.141E+02 -.181E-02 0.478E-02 -.646E-04
-.246E+02 0.387E+02 0.639E+02 0.267E+02 -.491E+02 -.784E+02 -.211E+01 0.104E+02 0.146E+02 0.266E-02 0.253E-02 -.960E-03
0.242E+02 -.163E+02 0.704E+02 -.354E+02 0.243E+02 -.868E+02 0.111E+02 -.809E+01 0.163E+02 0.227E-02 0.146E-02 -.179E-02
0.360E+02 0.797E+01 -.683E+02 -.494E+02 -.128E+02 0.833E+02 0.132E+02 0.482E+01 -.150E+02 0.381E-02 -.997E-03 0.232E-03
0.314E+02 -.304E+02 0.454E+02 -.417E+02 0.386E+02 -.577E+02 0.102E+02 -.817E+01 0.123E+02 -.293E-03 -.110E-02 -.128E-02
0.208E+02 0.425E+02 -.496E+02 -.312E+02 -.539E+02 0.603E+02 0.104E+02 0.113E+02 -.107E+02 0.136E-02 0.894E-03 -.176E-02
-.635E+02 -.174E+02 -.729E+02 0.774E+02 0.211E+02 0.897E+02 -.138E+02 -.375E+01 -.168E+02 0.364E-02 0.128E-02 0.412E-03
-.487E+02 0.250E+02 0.754E+02 0.627E+02 -.315E+02 -.911E+02 -.139E+02 0.652E+01 0.157E+02 -.165E-02 -.954E-03 -.664E-03
-.117E+02 -.498E+02 -.805E+02 0.123E+02 0.633E+02 0.975E+02 -.679E+00 -.134E+02 -.171E+02 0.123E-02 -.398E-03 0.112E-02
-.307E+02 0.636E+02 0.700E+02 0.388E+02 -.792E+02 -.882E+02 -.808E+01 0.154E+02 0.183E+02 0.133E-02 0.237E-02 0.138E-03
-.994E+00 -.588E+02 0.683E+02 -.864E+00 0.714E+02 -.855E+02 0.188E+01 -.126E+02 0.171E+02 0.172E-02 0.125E-02 0.119E-02
-.994E+01 0.897E+01 -.582E+02 0.116E+02 -.217E+02 0.746E+02 -.169E+01 0.127E+02 -.165E+02 -.852E-05 0.403E-03 -.106E-02
0.418E+02 -.945E+02 0.563E+02 -.531E+02 0.113E+03 -.683E+02 0.113E+02 -.180E+02 0.122E+02 0.109E-02 -.626E-03 0.444E-03
0.362E+02 0.146E+02 -.569E+02 -.470E+02 -.204E+02 0.694E+02 0.109E+02 0.570E+01 -.125E+02 0.250E-02 0.261E-02 0.361E-02
-.856E+02 0.568E+02 0.524E+02 0.100E+03 -.681E+02 -.649E+02 -.145E+02 0.112E+02 0.126E+02 -.145E-03 0.401E-02 0.708E-03
-.265E+01 -.697E+01 0.138E+02 0.944E+00 0.101E+02 -.126E+02 0.158E+01 -.312E+01 -.128E+01 0.642E-03 -.115E-02 0.250E-02
-.274E+01 -.763E+01 0.990E+01 0.630E+01 0.927E+01 -.884E+01 -.339E+01 -.169E+01 -.107E+01 -.100E-02 -.815E-03 -.132E-02
0.745E+01 0.760E+01 -.147E+02 -.904E+01 -.110E+02 0.133E+02 0.157E+01 0.331E+01 0.138E+01 -.549E-04 0.118E-02 0.123E-02
-.172E+01 0.117E+02 -.150E+02 0.656E+00 -.158E+02 0.143E+02 0.105E+01 0.395E+01 0.828E+00 -.658E-03 -.954E-03 -.396E-03
0.187E+01 0.126E+02 -.205E+02 -.203E+01 -.166E+02 0.202E+02 0.543E-01 0.383E+01 0.388E+00 -.157E-03 0.785E-03 0.122E-03
-.442E+00 -.176E+01 0.159E+02 0.407E+01 0.336E+01 -.148E+02 -.345E+01 -.156E+01 -.115E+01 0.563E-03 -.702E-04 0.325E-03
0.355E+01 -.729E+01 -.123E+02 -.257E+01 0.109E+02 0.117E+02 -.904E+00 -.353E+01 0.610E+00 -.104E-02 0.239E-02 0.122E-02
-.568E+01 -.574E+01 0.144E+02 0.901E+01 0.775E+01 -.131E+02 -.324E+01 -.191E+01 -.137E+01 0.261E-03 -.173E-02 -.633E-03
-.103E+02 0.929E+01 -.196E+02 0.962E+01 -.126E+02 0.193E+02 0.973E+00 0.334E+01 0.746E+00 0.415E-03 0.184E-02 -.659E-03
0.535E+01 0.383E+02 -.478E+01 -.575E+01 -.434E+02 0.647E+01 0.456E+00 0.508E+01 -.172E+01 0.372E-03 0.668E-04 0.367E-03
0.453E+02 -.599E+01 -.706E+01 -.506E+02 0.626E+01 0.864E+01 0.515E+01 -.366E+00 -.162E+01 -.325E-03 -.445E-03 -.408E-03
0.637E+01 -.437E+02 0.421E+01 -.661E+01 0.489E+02 -.554E+01 0.379E+00 -.516E+01 0.138E+01 0.110E-03 0.198E-04 0.302E-03
0.108E+02 -.385E+02 0.911E+01 -.117E+02 0.437E+02 -.112E+02 0.965E+00 -.489E+01 0.204E+01 -.185E-03 -.217E-03 0.773E-04
0.194E+02 -.348E+02 0.137E+02 -.209E+02 0.394E+02 -.161E+02 0.151E+01 -.457E+01 0.240E+01 -.258E-03 0.535E-04 0.452E-04
0.437E+02 -.698E+01 -.635E+01 -.489E+02 0.734E+01 0.817E+01 0.502E+01 -.459E+00 -.186E+01 0.112E-03 -.186E-04 -.195E-03
-.969E+01 0.397E+02 0.112E+02 0.104E+02 -.447E+02 -.131E+02 -.879E+00 0.493E+01 0.196E+01 -.272E-03 0.134E-02 0.711E-03
0.449E+02 -.213E+01 -.312E+01 -.502E+02 0.204E+01 0.439E+01 0.521E+01 -.432E-01 -.132E+01 0.995E-04 -.393E-03 -.956E-04
0.134E+02 -.350E+02 0.101E+02 -.144E+02 0.400E+02 -.123E+02 0.994E+00 -.492E+01 0.223E+01 0.144E-03 0.889E-03 -.346E-03
-.173E+02 -.111E+01 0.370E+02 0.204E+02 0.799E+00 -.415E+02 -.308E+01 0.272E+00 0.441E+01 -.837E-04 -.623E-03 0.684E-03
0.141E+01 0.139E+02 0.348E+02 -.165E+01 -.171E+02 -.394E+02 0.248E+00 0.311E+01 0.450E+01 -.428E-03 -.605E-04 -.334E-03
-.130E+02 0.240E+01 -.373E+02 0.161E+02 -.240E+01 0.418E+02 -.305E+01 -.400E-02 -.445E+01 -.233E-03 0.148E-03 -.185E-03
-.177E+02 -.695E+01 -.353E+02 0.210E+02 0.801E+01 0.396E+02 -.319E+01 -.109E+01 -.422E+01 -.377E-03 -.257E-03 -.163E-03
-.175E+02 -.122E+02 -.339E+02 0.208E+02 0.141E+02 0.379E+02 -.327E+01 -.189E+01 -.392E+01 0.156E-04 -.304E-05 0.205E-03
0.374E+01 0.160E+02 0.364E+02 -.425E+01 -.191E+02 -.409E+02 0.490E+00 0.305E+01 0.441E+01 0.103E-03 0.230E-03 0.427E-03
0.174E+02 0.411E+01 -.344E+02 -.207E+02 -.514E+01 0.388E+02 0.326E+01 0.107E+01 -.429E+01 0.400E-04 0.610E-03 0.187E-04
-.221E+01 0.137E+02 0.393E+02 0.253E+01 -.167E+02 -.440E+02 -.298E+00 0.293E+01 0.460E+01 0.313E-03 -.127E-03 0.145E-03
-.180E+02 -.743E+01 -.358E+02 0.209E+02 0.865E+01 0.396E+02 -.312E+01 -.132E+01 -.405E+01 0.341E-03 0.657E-03 0.685E-04
-----------------------------------------------------------------------------------------------
0.418E+01 0.127E+02 -.541E+01 0.512E-12 0.497E-13 0.249E-12 -.417E+01 -.127E+02 0.536E+01 0.979E-03 0.163E-02 -.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44136 1.29741 0.12718 -0.025633 0.092410 -0.017241
4.06497 1.02168 5.51145 -0.012522 -0.047462 -0.185390
1.11426 3.88337 1.84823 0.037895 -0.019632 -0.057237
3.59995 3.47289 3.64368 0.053118 -0.018541 -0.070779
1.67328 1.33240 7.45151 -0.042047 -0.002267 0.025141
3.90632 0.79437 13.04606 -0.077883 -0.057038 0.036315
0.98776 3.89822 9.19432 0.065560 -0.076282 -0.066598
3.41762 3.44860 11.05834 0.000038 0.048212 0.074577
1.59025 6.35488 -0.04802 0.016232 -0.076150 -0.094640
4.09207 6.00975 5.34320 -0.029273 0.075253 0.049432
0.98119 8.75663 1.84920 0.052779 -0.237956 -0.075292
3.47927 8.38691 3.51213 -0.117556 0.084680 0.006020
1.41312 6.38141 7.29707 0.023745 -0.019480 0.012092
4.01256 5.91378 12.78278 0.043825 0.084505 0.130524
0.90218 8.76423 9.17355 -0.008085 0.004254 0.003281
3.42281 8.31068 10.93765 -0.040445 -0.026772 0.079783
1.38488 11.24918 0.03513 0.068157 -0.010895 0.026756
4.06742 10.84160 5.38924 -0.013066 0.015243 0.108981
0.82207 13.64779 1.97970 -0.119392 0.030330 -0.014956
3.43381 13.26941 3.62991 -0.018417 0.133650 -0.030561
1.42612 11.27492 7.39800 0.169600 -0.017754 -0.045660
3.99828 10.76540 12.76787 0.046923 -0.036184 0.016590
1.13403 13.71231 9.35171 -0.014859 -0.020366 -0.081391
3.62915 13.14947 11.04678 0.019107 0.047815 -0.204025
6.43045 1.37066 0.13512 -0.144482 -0.015869 0.011592
8.88077 1.05090 5.53913 0.013486 0.069886 -0.071867
6.03285 3.97656 1.76687 -0.000598 -0.069980 0.117981
8.43358 3.51005 3.69075 -0.013281 -0.043539 -0.057298
6.48303 1.46842 7.37709 -0.044087 -0.072146 0.045009
8.78388 0.82620 12.98802 -0.028813 0.003871 -0.012225
5.87826 3.98766 9.16696 0.014318 0.021508 0.045659
8.28033 3.52718 11.06636 0.002377 -0.037941 0.189207
6.41404 6.43348 14.55738 0.009302 -0.144332 -0.071179
8.95449 5.92279 5.53261 -0.046792 -0.025324 0.074118
5.82873 8.81722 1.66242 -0.022345 -0.095502 0.074337
8.39340 8.35872 3.68341 -0.102615 0.003226 -0.101830
6.43209 6.38551 7.22321 -0.018523 -0.019022 0.033400
8.95457 5.92480 12.88397 -0.021402 0.098954 0.038018
5.90459 8.77434 9.13172 0.076677 -0.051215 0.037230
8.32018 8.32402 11.02003 -0.004527 -0.070915 0.008293
6.39792 11.29560 -0.04512 -0.027804 -0.054395 0.107183
8.85397 10.82036 5.52921 -0.110493 0.053612 0.009858
5.81897 13.70674 1.87774 -0.109127 -0.082012 0.020038
8.21530 13.29498 3.75324 0.009759 0.059881 0.087657
6.44803 11.23528 7.33331 -0.016651 -0.020504 0.104282
8.79014 10.76586 12.83156 -0.039775 -0.023259 -0.108578
5.96728 13.71339 9.17934 -0.007354 -0.164027 -0.042380
8.45150 13.18870 11.02481 -0.042871 0.060520 -0.055206
11.25858 1.35959 0.08932 -0.135434 0.081584 -0.087102
13.72434 0.90275 5.54558 0.043049 0.012078 -0.016487
10.94692 3.86199 1.85839 -0.001039 -0.034386 0.040133
13.38076 3.41145 3.72909 0.058025 0.083317 -0.059158
11.35589 1.53764 7.38465 -0.076382 -0.044047 -0.066043
13.68345 0.87017 13.00211 0.003061 0.027031 0.169247
10.77997 4.01625 9.23885 0.044754 0.010346 0.018757
13.21579 3.59110 11.07701 0.016389 -0.080199 0.098397
11.38493 6.35890 0.03818 0.007197 0.075867 -0.067950
13.72558 5.85921 5.56031 -0.023066 0.079299 -0.070250
10.82647 8.83122 1.85794 0.098289 -0.109388 -0.014044
13.25815 8.31338 3.70302 -0.229883 0.065743 -0.062842
11.30622 6.42369 7.36140 -0.015292 0.008614 0.045822
13.82613 5.95797 12.91388 0.086155 0.177748 -0.025016
10.76862 8.84220 9.19100 0.029222 -0.050035 0.052488
13.20206 8.38122 11.05423 -0.049978 -0.075876 0.066365
11.15566 11.29406 -0.00567 -0.109498 -0.003999 -0.069637
13.70674 10.76762 5.56297 -0.021817 0.001917 0.077907
10.56273 13.67295 1.86125 -0.064789 -0.006795 -0.020439
13.01073 13.21873 3.74872 -0.059436 0.044405 -0.031978
11.27941 11.26573 7.36812 0.038720 -0.032184 0.078021
13.75938 10.84861 12.78901 0.009734 0.105024 -0.094866
10.88298 13.73485 9.17153 -0.006487 -0.064828 -0.106466
13.38997 13.25876 11.01946 -0.020284 0.217926 -0.087773
1.07373 0.42737 1.44051 0.018643 -0.049936 0.013580
3.84630 1.97810 4.22079 0.050760 -0.033838 0.013801
1.32758 2.84036 0.61325 0.025983 0.035896 0.000167
3.82105 4.46650 4.91064 -0.030039 -0.030906 -0.012731
4.52867 3.75215 2.33606 -0.065053 -0.009105 -0.049762
2.07889 3.58045 3.11274 -0.029492 -0.051074 0.061728
3.18618 1.42876 6.81898 -0.043252 0.052600 -0.010078
1.72581 0.38841 8.79525 0.060903 -0.110215 0.058761
1.22595 2.78875 8.02191 -0.008407 0.070778 -0.008880
3.78643 4.37271 12.34533 -0.059323 -0.114050 -0.008438
4.42649 3.60415 9.78449 0.050687 0.064075 -0.117772
1.94264 3.83319 10.49780 -0.032355 0.034485 -0.069144
2.93522 0.86769 -0.35672 0.086398 0.037163 -0.096910
0.48561 1.10015 13.54046 -0.117170 -0.007597 -0.155064
1.41641 5.33510 1.20055 0.025139 0.022454 0.020911
3.91043 6.88541 3.96403 -0.038102 -0.017388 0.020115
1.22228 7.81043 0.55311 0.007716 0.082503 0.077420
3.73523 9.34127 4.81667 0.035529 0.101678 0.136143
4.25338 8.85265 2.15009 0.036015 0.029056 0.049501
1.90204 8.38641 3.13668 0.010344 0.014159 0.021593
0.55754 5.91126 5.99966 -0.007139 0.041713 -0.058773
1.28000 5.32951 8.52613 -0.037835 0.152229 -0.188575
3.75710 6.80908 11.45645 -0.036912 0.088010 -0.072578
0.81436 7.77927 7.89407 -0.074504 0.013926 0.052786
3.55896 9.27715 12.25155 0.047093 0.016869 0.071556
4.37114 8.71025 9.67005 -0.065593 -0.017887 0.069275
1.90823 8.29831 10.36087 -0.025396 -0.024317 0.028965
3.10682 6.32183 14.07658 -0.028765 -0.000489 0.064372
0.64060 6.03708 13.40252 0.101629 0.038417 0.056905
1.31363 10.24065 1.30815 0.036531 0.188127 0.025815
3.92293 11.78775 4.06123 0.013206 -0.104636 0.005886
0.86090 12.66977 0.68316 -0.040485 -0.062047 -0.040411
3.70829 14.25520 4.91812 -0.007393 0.089572 0.005429
4.24169 13.64096 2.27346 -0.024332 0.036257 0.069293
1.85484 13.28923 3.19766 0.080789 -0.040367 0.057557
0.50791 10.89910 6.10226 -0.028618 0.046248 -0.020180
1.39650 10.19332 8.60225 -0.030286 -0.069112 0.071569
4.04291 11.61819 11.36106 0.015902 -0.019985 0.037285
0.97262 12.67250 8.12078 -0.106863 0.024502 -0.017831
3.95329 13.99780 12.40831 0.044002 0.047760 0.002767
4.44185 13.66600 9.73698 -0.051606 -0.001229 0.084047
2.05198 13.22090 10.61118 0.059460 -0.010682 0.065374
0.51745 10.73830 13.46972 0.020752 -0.046259 0.036362
6.08202 0.52228 1.47172 0.040134 0.123308 -0.127424
8.52731 1.98554 4.24871 0.048593 -0.079421 0.045807
6.43033 2.93074 0.58453 -0.055945 0.065348 0.011994
8.68594 4.41378 5.01204 0.035867 0.066295 0.095793
9.43643 3.75860 2.44175 -0.000793 0.045297 -0.087068
6.96839 3.85704 3.08867 -0.019406 -0.118549 0.033674
8.01419 1.33442 6.88253 0.031460 0.100903 -0.029317
5.59536 1.12549 6.05073 0.038485 -0.089809 0.019984
6.21416 0.48315 8.63771 0.107199 0.143261 -0.029661
6.26841 2.95103 7.97925 -0.046956 0.063523 -0.059073
8.70247 4.41022 12.37025 -0.067576 -0.121346 -0.003387
9.33273 3.60034 9.82760 0.064209 0.020841 -0.182820
6.87373 4.06541 10.44043 -0.034378 0.063805 -0.104171
7.89202 0.89846 -0.36811 0.073411 0.075724 -0.080732
5.38848 1.16406 13.61518 0.110406 0.041761 -0.009382
6.13816 5.44996 1.10298 0.018325 0.142480 -0.091214
8.83363 6.89310 4.24976 0.106552 -0.036654 -0.012537
6.01701 7.93555 0.29402 -0.032237 0.035606 0.026522
8.48292 9.34453 4.97725 0.089624 0.034106 0.119973
9.30474 8.83881 2.42002 -0.080801 -0.012245 0.035775
8.01115 6.25082 6.83624 0.033634 -0.049029 -0.053805
5.66475 6.10467 5.81420 0.010199 0.036743 -0.013972
5.89369 5.43207 8.42955 0.029264 0.125942 -0.161955
8.75921 6.85858 11.56416 -0.041820 0.007269 -0.050152
6.12245 7.87754 7.79014 0.053698 0.047749 -0.031188
8.36861 9.27643 12.34111 0.024228 0.035153 0.047388
9.25557 8.78117 9.77147 -0.044309 -0.042010 -0.002129
6.81720 8.30652 10.39500 -0.031771 -0.019917 0.006955
7.97767 6.33640 14.12481 0.035942 0.022583 -0.036133
5.56510 6.04800 13.23196 0.071196 -0.017332 0.104574
6.26837 10.33005 1.25895 0.093894 0.059723 0.039280
8.57784 11.80426 4.26684 0.015309 -0.055550 0.067202
6.05291 12.78414 0.54447 0.041951 -0.014445 0.009766
8.57895 14.26858 5.00897 -0.095834 -0.052984 0.037546
9.05131 13.68488 2.42815 -0.011661 0.055638 0.055365
6.66570 13.33172 3.22703 -0.044790 -0.016958 0.032583
7.99506 11.20136 6.86140 0.091393 -0.027533 -0.077709
5.59559 10.81197 6.00299 0.008851 0.037464 0.047542
6.21980 10.28604 8.63442 -0.031487 0.058527 0.036052
8.68115 11.64596 11.45704 0.030784 -0.098245 0.137591
6.09948 12.72854 7.88879 0.062605 0.019888 -0.058259
8.77860 14.02934 12.38060 -0.038208 -0.040282 -0.064677
9.37831 13.61739 9.76280 0.031170 0.018519 0.074804
6.93273 13.39370 10.45172 0.025999 -0.075537 0.107444
7.89090 11.33009 14.06494 0.140582 -0.061169 -0.085362
5.49123 10.74953 13.44129 -0.018207 0.011110 0.036790
10.90817 0.45940 1.39076 -0.006995 -0.045329 -0.017756
13.76359 1.93647 4.27949 -0.040777 -0.012758 -0.073860
11.16236 2.90462 0.56307 -0.040565 0.026756 -0.019660
13.40620 4.35985 5.05139 -0.025806 -0.072390 -0.103085
14.35060 3.85669 2.49041 -0.161572 -0.066298 0.037280
11.88289 3.45031 3.11308 0.001193 -0.061511 -0.017216
12.87511 1.42111 6.83704 0.048720 0.049718 -0.025057
10.40429 1.27650 6.07672 0.049839 -0.092439 -0.011899
11.11267 0.51894 8.63617 0.018155 0.091782 0.002946
11.18865 3.01404 8.02897 -0.089555 0.075065 -0.010443
13.58174 4.43730 12.41735 -0.017209 -0.091389 -0.050132
14.22073 3.75909 9.80387 -0.099289 0.010018 -0.070961
11.76149 4.07264 10.52510 -0.000834 -0.013621 -0.059867
12.76735 0.99302 -0.37298 0.166121 0.065142 -0.126191
10.30542 1.15437 13.50061 -0.025342 -0.011858 -0.089001
11.23258 5.36224 1.31209 0.002468 -0.027658 0.031225
13.51357 6.81975 4.26296 -0.077012 -0.129676 0.011015
10.99462 7.82804 0.59366 0.010387 0.050118 0.012558
13.45149 9.27393 4.99698 0.115599 0.034309 0.053920
14.19212 8.67787 2.41835 -0.078195 -0.018866 0.003552
11.73959 8.42885 3.13731 0.050444 0.024104 0.031372
12.86028 6.24922 6.89869 0.018187 -0.043396 0.011713
10.48778 6.05278 6.01812 0.056779 -0.040211 0.054301
10.80610 5.50304 8.60072 0.065694 0.118225 -0.083024
13.58308 6.89865 11.60396 -0.009957 0.102589 -0.031132
11.00496 7.94178 7.85653 0.050594 -0.035994 -0.078521
13.27016 9.36280 12.35117 -0.033116 0.024716 0.059604
14.15878 8.87753 9.84300 -0.018478 0.022960 0.109971
11.70520 8.36512 10.42968 -0.006199 0.057714 0.049287
12.91549 6.35055 14.20592 -0.021659 -0.039668 -0.034204
10.46166 5.99911 13.47588 0.070539 -0.014292 0.059274
11.18627 10.30093 1.28183 0.009405 0.021955 0.033830
13.40946 11.75507 4.31277 -0.004474 -0.021950 0.020916
10.57181 12.72191 0.55108 -0.127241 -0.069827 -0.053604
13.02094 14.26008 4.98513 -0.116225 -0.012006 0.009988
14.05038 13.62213 2.57556 -0.092842 0.012665 0.076661
11.53919 13.17145 3.05977 -0.020805 -0.013017 -0.054983
12.81079 11.10558 6.87380 0.138107 -0.060141 -0.032218
10.38930 10.88510 6.05562 0.066016 0.032674 0.018663
11.04045 10.36298 8.70019 -0.032446 0.083871 -0.014836
13.78248 11.72574 11.37772 0.065745 -0.207198 0.128480
11.03537 12.79358 7.85782 0.019294 -0.003768 -0.054344
13.55697 14.06522 12.42823 0.019803 -0.028882 -0.009301
14.35062 13.94222 9.90037 -0.060160 0.016212 0.211823
11.88207 13.36019 10.40728 0.066121 -0.024420 0.031845
10.29272 10.74425 13.44447 0.047427 -0.048950 0.028919
0.68626 0.51013 6.13000 -0.134085 0.026600 -0.117902
3.16153 1.75437 11.67142 0.169982 -0.051010 -0.018262
3.12153 6.72810 6.74000 -0.020944 -0.049500 0.065875
3.07667 11.63107 6.72456 -0.018294 -0.203103 0.129283
2.99543 11.66374 14.02715 -0.101861 -0.143571 0.105312
7.96746 1.82956 11.66809 0.183896 0.048609 -0.109902
6.73390 8.00101 3.02895 0.067614 0.081996 0.024927
12.98055 1.85523 11.61152 0.087269 0.104224 -0.077957
12.78003 11.73038 14.06031 0.251618 0.081099 0.438729
0.59291 14.19936 6.48727 0.063350 -0.079710 -0.031618
2.11784 1.83356 12.01225 -0.163279 -0.093638 -0.038969
3.03887 7.78863 6.44777 0.146590 0.086045 0.045939
2.86412 12.62084 6.29694 0.134310 0.216267 -0.012253
2.66105 12.58266 13.52165 0.064914 0.082293 -0.017375
6.94231 1.92980 12.05855 -0.130365 -0.104773 -0.035036
6.92725 6.99913 2.61178 -0.128518 -0.110022 0.063560
11.91367 1.86311 11.89229 -0.104442 -0.135085 -0.045008
12.55943 12.70074 13.60015 0.026544 0.154105 -0.002160
1.32168 0.46373 5.23539 -0.002296 -0.040715 -0.070070
3.12144 1.11991 10.77898 0.007885 -0.081544 -0.135490
3.75025 6.72260 7.64173 0.030007 -0.005459 0.039493
3.72963 11.84047 7.58191 0.064362 -0.025694 0.062145
3.66272 12.02922 0.09073 0.054837 -0.006304 0.064926
7.87581 1.19900 10.77240 -0.017117 -0.032255 -0.059638
6.07546 7.81094 3.88157 -0.032690 0.036602 0.103578
13.04218 1.25649 10.69528 0.018490 -0.121992 -0.096429
13.43814 11.99042 0.18835 -0.198401 -0.103656 -0.249765
-----------------------------------------------------------------------------------
total drift: 0.005634 -0.031078 -0.051897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.9753204994 eV
energy without entropy= -1773.1913501745 energy(sigma->0) = -1773.04733039
d Force = 0.9436994E-01[ 0.387E-01, 0.150E+00] d Energy = 0.9474892E-01-0.379E-03
d Force = 0.9196388E+01[ 0.934E+01, 0.905E+01] d Ewald = 0.9196684E+01-0.296E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.094749 1 .order -0.094370 -0.149999 -0.038741
(g-gl).g = 0.344E+00 g.g = 0.351E+00 gl.gl = 0.393E+00
g(Force) = 0.351E+00 g(Stress)= 0.000E+00 ortho = 0.325E-02
gamma = 0.87665
trial = 0.42447
opt step = 0.56834 (harmonic = 0.57228) maximal distance =0.02333557
next E = -1772.981901 (d E = -0.10133)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2079363E-02 (-0.5429298E+00)
number of electron 1151.9999944 magnetization
augmentation part 79.3124759 magnetization
free energy = -0.177297323722E+04 energy without entropy= -0.177319069830E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1024802E-01 (-0.1192312E-01)
number of electron 1151.9999945 magnetization
augmentation part 79.3127143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
0.8503
free energy = -0.177298348524E+04 energy without entropy= -0.177320173831E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9416134E-03 (-0.3570563E-03)
number of electron 1151.9999945 magnetization
augmentation part 79.3129579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
1.0803 1.0803
free energy = -0.177298254363E+04 energy without entropy= -0.177320278107E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3779816E-03 (-0.3052508E-03)
number of electron 1151.9999945 magnetization
augmentation part 79.3115326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.0618 0.9742 0.4729
free energy = -0.177298216565E+04 energy without entropy= -0.177320345798E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2705383E-03 (-0.1826930E-03)
number of electron 1151.9999945 magnetization
augmentation part 79.3119587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
2.0920 0.8666 0.8666 0.4529
free energy = -0.177298189511E+04 energy without entropy= -0.177320600302E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1143092E-04 (-0.4893231E-04)
number of electron 1151.9999945 magnetization
augmentation part 79.3120309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9727
2.1452 0.9016 0.9016 0.4576 0.4576
free energy = -0.177298188368E+04 energy without entropy= -0.177320693500E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3177299E-04 (-0.8188496E-05)
number of electron 1151.9999945 magnetization
augmentation part 79.3120741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0478
2.2105 1.1525 1.1525 0.4677 0.6519 0.6519
free energy = -0.177298185191E+04 energy without entropy= -0.177320748966E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.5718332E-04 (-0.8980065E-06)
number of electron 1151.9999945 magnetization
augmentation part 79.3122278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.3606 1.6540 1.1139 0.7979 0.7979 0.4992 0.4992
free energy = -0.177298179472E+04 energy without entropy= -0.177320887094E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.5621463E-04 (-0.8342316E-05)
number of electron 1151.9999945 magnetization
augmentation part 79.3122300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
2.5572 1.6564 1.1611 0.8226 0.8226 0.5499 0.4852 0.4499
free energy = -0.177298173851E+04 energy without entropy= -0.177321063825E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.3389275E-04 (-0.8099574E-05)
number of electron 1151.9999945 magnetization
augmentation part 79.3121241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
2.6307 1.6652 1.1263 0.8774 0.8774 0.5473 0.5473 0.4634 0.4203
free energy = -0.177298170461E+04 energy without entropy= -0.177321192489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.3830806E-04 (-0.9445217E-06)
number of electron 1151.9999945 magnetization
augmentation part 79.3122759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
3.0989 2.1520 1.4257 1.4257 0.9596 0.7193 0.7193 0.5764 0.4747 0.4197
free energy = -0.177298166631E+04 energy without entropy= -0.177321337593E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.8152699E-04 (-0.7570799E-05)
number of electron 1151.9999945 magnetization
augmentation part 79.3123541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
6.1221 2.3897 1.3441 1.3441 0.9004 0.9004 0.6364 0.6364 0.4961 0.4961
0.3969
free energy = -0.177298158478E+04 energy without entropy= -0.177321707860E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.5356605E-04 (-0.2649814E-04)
number of electron 1151.9999945 magnetization
augmentation part 79.3122341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
7.3361 2.4149 1.3056 1.3056 0.9898 0.9898 0.6538 0.6538 0.5035 0.5035
0.3973 0.3973
free energy = -0.177298153121E+04 energy without entropy= -0.177322137142E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3081947E-04 (-0.4010517E-04)
number of electron 1151.9999945 magnetization
augmentation part 79.3120598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
7.0455 2.3743 1.5282 1.5282 1.0522 1.0522 0.6735 0.6735 0.4511 0.4511
0.4670 0.4670 0.3855
free energy = -0.177298156203E+04 energy without entropy= -0.177322232146E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 15) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1180582E-05 (-0.2093822E-05)
number of electron 1151.9999945 magnetization
augmentation part 79.3120598 magnetization
free energy = -0.177298156085E+04 energy without entropy= -0.177322238383E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.6945 2 -87.8365 3 -87.5602 4 -87.5993 5 -87.3331
6 -87.4891 7 -87.5311 8 -87.1766 9 -87.5369 10 -87.2786
11 -87.5891 12 -87.6860 13 -87.0735 14 -87.5253 15 -87.5256
16 -87.7065 17 -87.3420 18 -87.4147 19 -87.7205 20 -87.8223
21 -87.2282 22 -87.3602 23 -87.7225 24 -87.7971 25 -87.7083
26 -87.7265 27 -87.6735 28 -87.5933 29 -87.7162 30 -87.3524
31 -87.6717 32 -87.1525 33 -87.5919 34 -87.5969 35 -87.2530
36 -87.1954 37 -87.7359 38 -87.5589 39 -87.7154 40 -87.6705
41 -87.7589 42 -87.6873 43 -87.7747 44 -87.7104 45 -87.7685
46 -87.6859 47 -87.8213 48 -87.7689 49 -87.6363 50 -87.1412
51 -87.5566 52 -87.5435 53 -87.7028 54 -87.4259 55 -87.5737
56 -87.1722 57 -87.5778 58 -87.5667 59 -87.5424 60 -87.6222
61 -87.6305 62 -87.5356 63 -87.6294 64 -87.6477 65 -87.2149
66 -87.6301 67 -87.5896 68 -87.6202 69 -87.6696 70 -87.3475
71 -87.7914 72 -87.8068 73 -73.5604 74 -73.5752 75 -73.4754
76 -73.5201 77 -73.4955 78 -73.4111 79 -73.5448 80 -73.5555
81 -73.5268 82 -73.4586 83 -73.5713 84 -73.3616 85 -73.5541
86 -73.6788 87 -73.3902 88 -73.5084 89 -73.4163 90 -73.6751
91 -73.5431 92 -73.5423 93 -73.3832 94 -73.3964 95 -73.4935
96 -73.3143 97 -73.5715 98 -73.6215 99 -73.5139 100 -73.4702
101 -73.3692 102 -73.5453 103 -73.5271 104 -73.5662 105 -73.7858
106 -73.5737 107 -73.7608 108 -73.5608 109 -73.4884 110 -73.5221
111 -73.5403 112 -73.7246 113 -73.7136 114 -73.7760 115 -73.5761
116 -73.5802 117 -73.5239 118 -73.6238 119 -73.5352 120 -73.4545
121 -73.4608 122 -73.5308 123 -73.6827 124 -73.6911 125 -73.6289
126 -73.4053 127 -73.5057 128 -73.3801 129 -73.5026 130 -73.7298
131 -73.5946 132 -73.4622 133 -73.4588 134 -73.5334 135 -73.4920
136 -73.6680 137 -73.4789 138 -73.6169 139 -73.4798 140 -73.5819
141 -73.5313 142 -73.5428 143 -73.5690 144 -73.4831 145 -73.4287
146 -73.5431 147 -73.5879 148 -73.7470 149 -73.6005 150 -73.5227
151 -73.6785 152 -73.6012 153 -73.6075 154 -73.5947 155 -73.6048
156 -73.7235 157 -73.5307 158 -73.6660 159 -73.7668 160 -73.5980
161 -73.5546 162 -73.5886 163 -73.3840 164 -73.4884 165 -73.4030
166 -73.4260 167 -73.3804 168 -73.4125 169 -73.5665 170 -73.6429
171 -73.5618 172 -73.4235 173 -73.4787 174 -73.3863 175 -73.5193
176 -73.6148 177 -73.4634 178 -73.4794 179 -73.4156 180 -73.5266
181 -73.5856 182 -73.4368 183 -73.5828 184 -73.5246 185 -73.5624
186 -73.5274 187 -73.5538 188 -73.5631 189 -73.5374 190 -73.5340
191 -73.4666 192 -73.4388 193 -73.5281 194 -73.5864 195 -73.4962
196 -73.3694 197 -73.5628 198 -73.6208 199 -73.5212 200 -73.6378
201 -73.5376 202 -73.6289 203 -73.5894 204 -73.6412 205 -73.6882
206 -73.7966 207 -73.5442 208 -50.8605 209 -50.9463 210 -50.8933
211 -50.8975 212 -50.9776 213 -50.9250 214 -50.8142 215 -51.0047
216 -50.8161 217 -35.0936 218 -35.2173 219 -35.1001 220 -35.2678
221 -35.2934 222 -35.1839 223 -35.0631 224 -35.2019 225 -35.1586
226 -35.1041 227 -35.1666 228 -35.0841 229 -35.1535 230 -35.1192
231 -35.1331 232 -35.0669 233 -35.1627 234 -34.9531
E-fermi : 0.2334 XC(G=0): -8.4324 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2291 2.00000
2 -19.0727 2.00000
3 -19.0545 2.00000
4 -19.0300 2.00000
5 -18.9931 2.00000
6 -18.9775 2.00000
7 -18.9504 2.00000
8 -18.9008 2.00000
9 -18.8900 2.00000
10 -18.8638 2.00000
11 -18.8532 2.00000
12 -18.8481 2.00000
13 -18.8204 2.00000
14 -18.7954 2.00000
15 -18.7864 2.00000
16 -18.7482 2.00000
17 -18.7261 2.00000
18 -18.7205 2.00000
19 -18.6966 2.00000
20 -18.6906 2.00000
21 -18.6598 2.00000
22 -18.6434 2.00000
23 -18.6286 2.00000
24 -18.6027 2.00000
25 -18.5824 2.00000
26 -18.5809 2.00000
27 -18.5353 2.00000
28 -18.5030 2.00000
29 -18.4617 2.00000
30 -18.4400 2.00000
31 -18.4182 2.00000
32 -18.3741 2.00000
33 -18.3581 2.00000
34 -18.3355 2.00000
35 -18.3166 2.00000
36 -18.2644 2.00000
37 -18.2547 2.00000
38 -18.2356 2.00000
39 -18.2000 2.00000
40 -18.1350 2.00000
41 -18.1299 2.00000
42 -18.1108 2.00000
43 -18.0632 2.00000
44 -18.0312 2.00000
45 -18.0045 2.00000
46 -17.9862 2.00000
47 -17.9587 2.00000
48 -17.9156 2.00000
49 -17.9053 2.00000
50 -17.8978 2.00000
51 -17.8595 2.00000
52 -17.8451 2.00000
53 -17.8089 2.00000
54 -17.7943 2.00000
55 -17.7827 2.00000
56 -17.7627 2.00000
57 -17.7573 2.00000
58 -17.7408 2.00000
59 -17.7348 2.00000
60 -17.7136 2.00000
61 -17.6991 2.00000
62 -17.6675 2.00000
63 -17.6396 2.00000
64 -17.6374 2.00000
65 -17.6233 2.00000
66 -17.6103 2.00000
67 -17.5587 2.00000
68 -17.5006 2.00000
69 -17.4748 2.00000
70 -17.4582 2.00000
71 -17.4274 2.00000
72 -17.4170 2.00000
73 -17.3991 2.00000
74 -17.3899 2.00000
75 -17.3756 2.00000
76 -17.3696 2.00000
77 -17.3456 2.00000
78 -17.3399 2.00000
79 -17.3296 2.00000
80 -17.3161 2.00000
81 -17.3153 2.00000
82 -17.3058 2.00000
83 -17.2950 2.00000
84 -17.2931 2.00000
85 -17.2892 2.00000
86 -17.2838 2.00000
87 -17.2807 2.00000
88 -17.2778 2.00000
89 -17.2704 2.00000
90 -17.2669 2.00000
91 -17.2596 2.00000
92 -17.2547 2.00000
93 -17.2494 2.00000
94 -17.2422 2.00000
95 -17.2375 2.00000
96 -17.2312 2.00000
97 -17.2242 2.00000
98 -17.2197 2.00000
99 -17.2144 2.00000
100 -17.2099 2.00000
101 -17.2088 2.00000
102 -17.2045 2.00000
103 -17.2018 2.00000
104 -17.1963 2.00000
105 -17.1902 2.00000
106 -17.1876 2.00000
107 -17.1815 2.00000
108 -17.1801 2.00000
109 -17.1777 2.00000
110 -17.1730 2.00000
111 -17.1696 2.00000
112 -17.1617 2.00000
113 -17.1517 2.00000
114 -17.1489 2.00000
115 -17.1463 2.00000
116 -17.1447 2.00000
117 -17.1372 2.00000
118 -17.1330 2.00000
119 -17.1319 2.00000
120 -17.1296 2.00000
121 -17.1244 2.00000
122 -17.1208 2.00000
123 -17.1156 2.00000
124 -17.1121 2.00000
125 -17.1051 2.00000
126 -17.0977 2.00000
127 -17.0847 2.00000
128 -17.0831 2.00000
129 -17.0643 2.00000
130 -17.0327 2.00000
131 -17.0272 2.00000
132 -17.0242 2.00000
133 -17.0196 2.00000
134 -16.9889 2.00000
135 -16.9851 2.00000
136 -10.5785 2.00000
137 -10.5367 2.00000
138 -10.5051 2.00000
139 -10.4781 2.00000
140 -10.4221 2.00000
141 -10.4188 2.00000
142 -10.3779 2.00000
143 -10.3730 2.00000
144 -10.3628 2.00000
145 -9.1949 2.00000
146 -8.7424 2.00000
147 -8.7205 2.00000
148 -8.6776 2.00000
149 -8.6489 2.00000
150 -8.5654 2.00000
151 -8.5279 2.00000
152 -8.4077 2.00000
153 -8.3729 2.00000
154 -8.3301 2.00000
155 -8.3116 2.00000
156 -8.2864 2.00000
157 -8.2752 2.00000
158 -8.2115 2.00000
159 -8.1836 2.00000
160 -8.1757 2.00000
161 -8.1291 2.00000
162 -8.1075 2.00000
163 -8.0658 2.00000
164 -7.9454 2.00000
165 -7.9167 2.00000
166 -7.8868 2.00000
167 -7.8558 2.00000
168 -7.8399 2.00000
169 -7.8033 2.00000
170 -7.7440 2.00000
171 -7.7186 2.00000
172 -7.6788 2.00000
173 -7.6252 2.00000
174 -7.5645 2.00000
175 -7.5016 2.00000
176 -7.2604 2.00000
177 -7.2282 2.00000
178 -7.2085 2.00000
179 -7.2021 2.00000
180 -7.1424 2.00000
181 -7.1241 2.00000
182 -7.1014 2.00000
183 -7.0566 2.00000
184 -6.9767 2.00000
185 -6.9362 2.00000
186 -6.6567 2.00000
187 -6.6253 2.00000
188 -6.6016 2.00000
189 -6.5534 2.00000
190 -6.5011 2.00000
191 -6.4886 2.00000
192 -6.4600 2.00000
193 -6.4528 2.00000
194 -6.4219 2.00000
195 -6.4004 2.00000
196 -6.3701 2.00000
197 -6.2862 2.00000
198 -6.2685 2.00000
199 -6.2394 2.00000
200 -6.2118 2.00000
201 -6.1726 2.00000
202 -6.1039 2.00000
203 -6.0973 2.00000
204 -6.0683 2.00000
205 -6.0355 2.00000
206 -6.0165 2.00000
207 -5.9698 2.00000
208 -5.9363 2.00000
209 -5.9163 2.00000
210 -5.8785 2.00000
211 -5.7981 2.00000
212 -5.7763 2.00000
213 -5.7083 2.00000
214 -5.6994 2.00000
215 -5.6741 2.00000
216 -5.6237 2.00000
217 -5.4859 2.00000
218 -5.4557 2.00000
219 -5.4301 2.00000
220 -5.3833 2.00000
221 -5.3812 2.00000
222 -5.3737 2.00000
223 -5.3599 2.00000
224 -5.3403 2.00000
225 -5.3330 2.00000
226 -5.3111 2.00000
227 -5.3048 2.00000
228 -5.2859 2.00000
229 -5.2678 2.00000
230 -5.2631 2.00000
231 -5.2486 2.00000
232 -5.2295 2.00000
233 -5.2236 2.00000
234 -5.2138 2.00000
235 -5.2044 2.00000
236 -5.1918 2.00000
237 -5.1838 2.00000
238 -5.1717 2.00000
239 -5.1697 2.00000
240 -5.1640 2.00000
241 -5.1468 2.00000
242 -5.1412 2.00000
243 -5.1326 2.00000
244 -5.1242 2.00000
245 -5.1176 2.00000
246 -5.1126 2.00000
247 -5.1068 2.00000
248 -5.0949 2.00000
249 -5.0816 2.00000
250 -5.0776 2.00000
251 -5.0699 2.00000
252 -5.0683 2.00000
253 -5.0593 2.00000
254 -5.0488 2.00000
255 -5.0397 2.00000
256 -5.0373 2.00000
257 -5.0245 2.00000
258 -5.0153 2.00000
259 -5.0019 2.00000
260 -4.9932 2.00000
261 -4.9901 2.00000
262 -4.9803 2.00000
263 -4.9786 2.00000
264 -4.9616 2.00000
265 -4.9493 2.00000
266 -4.9406 2.00000
267 -4.9320 2.00000
268 -4.9250 2.00000
269 -4.9086 2.00000
270 -4.8957 2.00000
271 -4.8848 2.00000
272 -4.8801 2.00000
273 -4.8585 2.00000
274 -4.8530 2.00000
275 -4.8436 2.00000
276 -4.8334 2.00000
277 -4.7912 2.00000
278 -4.7823 2.00000
279 -4.7501 2.00000
280 -3.7634 2.00000
281 -3.6976 2.00000
282 -3.6609 2.00000
283 -3.6434 2.00000
284 -3.6372 2.00000
285 -3.5786 2.00000
286 -3.5414 2.00000
287 -3.5361 2.00000
288 -3.5220 2.00000
289 -3.5072 2.00000
290 -3.4558 2.00000
291 -3.4385 2.00000
292 -3.4119 2.00000
293 -3.3916 2.00000
294 -3.3737 2.00000
295 -3.3403 2.00000
296 -3.3362 2.00000
297 -3.2594 2.00000
298 -3.0628 2.00000
299 -3.0509 2.00000
300 -3.0281 2.00000
301 -3.0206 2.00000
302 -2.9995 2.00000
303 -2.9753 2.00000
304 -2.9654 2.00000
305 -2.9393 2.00000
306 -2.9351 2.00000
307 -2.9229 2.00000
308 -2.9162 2.00000
309 -2.9100 2.00000
310 -2.8984 2.00000
311 -2.8818 2.00000
312 -2.8793 2.00000
313 -2.8701 2.00000
314 -2.8558 2.00000
315 -2.8468 2.00000
316 -2.8329 2.00000
317 -2.8235 2.00000
318 -2.8095 2.00000
319 -2.7971 2.00000
320 -2.7858 2.00000
321 -2.7620 2.00000
322 -2.7444 2.00000
323 -2.7360 2.00000
324 -2.7219 2.00000
325 -2.7093 2.00000
326 -2.6976 2.00000
327 -2.6911 2.00000
328 -2.6623 2.00000
329 -2.6554 2.00000
330 -2.6450 2.00000
331 -2.6220 2.00000
332 -2.6100 2.00000
333 -2.5989 2.00000
334 -2.5890 2.00000
335 -2.5722 2.00000
336 -2.5581 2.00000
337 -2.5547 2.00000
338 -2.5433 2.00000
339 -2.5216 2.00000
340 -2.5140 2.00000
341 -2.5080 2.00000
342 -2.4974 2.00000
343 -2.4890 2.00000
344 -2.4806 2.00000
345 -2.4660 2.00000
346 -2.4554 2.00000
347 -2.4443 2.00000
348 -2.4355 2.00000
349 -2.4287 2.00000
350 -2.4087 2.00000
351 -2.3995 2.00000
352 -2.3951 2.00000
353 -2.3846 2.00000
354 -2.3797 2.00000
355 -2.3627 2.00000
356 -2.3571 2.00000
357 -2.3411 2.00000
358 -2.3337 2.00000
359 -2.3198 2.00000
360 -2.3092 2.00000
361 -2.2944 2.00000
362 -2.2784 2.00000
363 -2.2714 2.00000
364 -2.2607 2.00000
365 -2.2466 2.00000
366 -2.2342 2.00000
367 -2.2128 2.00000
368 -2.2102 2.00000
369 -2.1813 2.00000
370 -2.1734 2.00000
371 -2.1477 2.00000
372 -2.1430 2.00000
373 -2.1278 2.00000
374 -2.1238 2.00000
375 -2.1152 2.00000
376 -2.1018 2.00000
377 -2.0933 2.00000
378 -2.0844 2.00000
379 -2.0784 2.00000
380 -2.0613 2.00000
381 -2.0483 2.00000
382 -2.0420 2.00000
383 -2.0383 2.00000
384 -2.0324 2.00000
385 -2.0176 2.00000
386 -2.0033 2.00000
387 -2.0028 2.00000
388 -1.9919 2.00000
389 -1.9810 2.00000
390 -1.9703 2.00000
391 -1.9631 2.00000
392 -1.9543 2.00000
393 -1.9418 2.00000
394 -1.9307 2.00000
395 -1.9098 2.00000
396 -1.9029 2.00000
397 -1.8960 2.00000
398 -1.8891 2.00000
399 -1.8797 2.00000
400 -1.8728 2.00000
401 -1.8653 2.00000
402 -1.8538 2.00000
403 -1.8513 2.00000
404 -1.8349 2.00000
405 -1.8311 2.00000
406 -1.8209 2.00000
407 -1.8059 2.00000
408 -1.7999 2.00000
409 -1.7855 2.00000
410 -1.7794 2.00000
411 -1.7711 2.00000
412 -1.7640 2.00000
413 -1.7553 2.00000
414 -1.7453 2.00000
415 -1.7331 2.00000
416 -1.7202 2.00000
417 -1.7091 2.00000
418 -1.6978 2.00000
419 -1.6865 2.00000
420 -1.6788 2.00000
421 -1.6754 2.00000
422 -1.6617 2.00000
423 -1.6574 2.00000
424 -1.6479 2.00000
425 -1.6445 2.00000
426 -1.6379 2.00000
427 -1.6091 2.00000
428 -1.6072 2.00000
429 -1.6011 2.00000
430 -1.5852 2.00000
431 -1.5723 2.00000
432 -1.5689 2.00000
433 -1.5668 2.00000
434 -1.5623 2.00000
435 -1.5576 2.00000
436 -1.5422 2.00000
437 -1.5247 2.00000
438 -1.5085 2.00000
439 -1.5005 2.00000
440 -1.4920 2.00000
441 -1.4819 2.00000
442 -1.4711 2.00000
443 -1.4549 2.00000
444 -1.4400 2.00000
445 -1.4158 2.00000
446 -1.4133 2.00000
447 -1.3999 2.00000
448 -1.3862 2.00000
449 -1.3800 2.00000
450 -1.3707 2.00000
451 -1.3607 2.00000
452 -1.3533 2.00000
453 -1.3462 2.00000
454 -1.3376 2.00000
455 -1.3305 2.00000
456 -1.3105 2.00000
457 -1.3041 2.00000
458 -1.3018 2.00000
459 -1.2788 2.00000
460 -1.2762 2.00000
461 -1.2661 2.00000
462 -1.2559 2.00000
463 -1.2435 2.00000
464 -1.2178 2.00000
465 -1.2111 2.00000
466 -1.2060 2.00000
467 -1.1972 2.00000
468 -1.1857 2.00000
469 -1.1799 2.00000
470 -1.1705 2.00000
471 -1.1451 2.00000
472 -1.1300 2.00000
473 -1.1199 2.00000
474 -1.1042 2.00000
475 -1.0867 2.00000
476 -1.0822 2.00000
477 -1.0707 2.00000
478 -1.0546 2.00000
479 -1.0434 2.00000
480 -1.0280 2.00000
481 -1.0131 2.00000
482 -1.0005 2.00000
483 -0.9865 2.00000
484 -0.9641 2.00000
485 -0.9635 2.00000
486 -0.9473 2.00000
487 -0.9326 2.00000
488 -0.9292 2.00000
489 -0.9118 2.00000
490 -0.9091 2.00000
491 -0.8888 2.00000
492 -0.8850 2.00000
493 -0.8746 2.00000
494 -0.8641 2.00000
495 -0.8574 2.00000
496 -0.8374 2.00000
497 -0.8327 2.00000
498 -0.8225 2.00000
499 -0.8133 2.00000
500 -0.8091 2.00000
501 -0.7867 2.00000
502 -0.7850 2.00000
503 -0.7812 2.00000
504 -0.7615 2.00000
505 -0.7371 2.00000
506 -0.7350 2.00000
507 -0.7297 2.00000
508 -0.7191 2.00000
509 -0.7084 2.00000
510 -0.6981 2.00000
511 -0.6945 2.00000
512 -0.6895 2.00000
513 -0.6801 2.00000
514 -0.6738 2.00000
515 -0.6676 2.00000
516 -0.6546 2.00000
517 -0.6350 2.00000
518 -0.6251 2.00000
519 -0.6220 2.00000
520 -0.6029 2.00000
521 -0.6014 2.00000
522 -0.5929 2.00000
523 -0.5796 2.00000
524 -0.5763 2.00000
525 -0.5671 2.00000
526 -0.5581 2.00000
527 -0.5458 2.00000
528 -0.5384 2.00000
529 -0.5194 2.00000
530 -0.5148 2.00000
531 -0.5020 2.00000
532 -0.4794 2.00001
533 -0.4760 2.00001
534 -0.4370 2.00002
535 -0.4341 2.00002
536 -0.4321 2.00003
537 -0.4262 2.00003
538 -0.4181 2.00004
539 -0.4113 2.00005
540 -0.3886 2.00010
541 -0.3768 2.00014
542 -0.3623 2.00021
543 -0.3565 2.00025
544 -0.3473 2.00032
545 -0.3282 2.00052
546 -0.3196 2.00065
547 -0.3147 2.00074
548 -0.3069 2.00090
549 -0.2911 2.00132
550 -0.2765 2.00185
551 -0.2562 2.00291
552 -0.2544 2.00302
553 -0.2312 2.00492
554 -0.2265 2.00541
555 -0.2168 2.00654
556 -0.1943 2.00996
557 -0.1928 2.01023
558 -0.1730 2.01440
559 -0.1508 2.02045
560 -0.1233 2.03013
561 -0.1159 2.03312
562 -0.1032 2.03857
563 -0.0848 2.04695
564 -0.0774 2.05040
565 -0.0607 2.05788
566 -0.0422 2.06507
567 -0.0405 2.06565
568 -0.0059 2.07066
569 0.0132 2.06539
570 0.0430 2.03887
571 0.0508 2.02728
572 0.0697 1.98941
573 0.0832 1.95282
574 0.1023 1.88687
575 0.1156 1.83034
576 0.1463 1.66554
577 5.6921 0.00000
578 6.6842 0.00000
579 6.7222 0.00000
580 6.7385 0.00000
581 6.7583 0.00000
582 6.8279 0.00000
583 6.8624 0.00000
584 7.3191 0.00000
585 7.3853 0.00000
586 7.4284 0.00000
587 7.4674 0.00000
588 7.4835 0.00000
589 7.4874 0.00000
590 7.5066 0.00000
591 7.5087 0.00000
592 7.5281 0.00000
593 7.5665 0.00000
594 7.6095 0.00000
595 7.6375 0.00000
596 7.9184 0.00000
597 7.9448 0.00000
598 7.9748 0.00000
599 8.0074 0.00000
600 8.0433 0.00000
601 8.0591 0.00000
602 8.0657 0.00000
603 8.1342 0.00000
604 8.1562 0.00000
605 8.1737 0.00000
606 8.2182 0.00000
607 8.2229 0.00000
608 8.2650 0.00000
609 8.3023 0.00000
610 8.3261 0.00000
611 8.3493 0.00000
612 8.3822 0.00000
613 8.3983 0.00000
614 8.4108 0.00000
615 8.4428 0.00000
616 8.4547 0.00000
617 8.4768 0.00000
618 8.5173 0.00000
619 8.5635 0.00000
620 8.5740 0.00000
621 8.5936 0.00000
622 8.6311 0.00000
623 8.6510 0.00000
624 8.6611 0.00000
625 8.6758 0.00000
626 8.7121 0.00000
627 8.7354 0.00000
628 8.7529 0.00000
629 8.7575 0.00000
630 8.7766 0.00000
631 8.7876 0.00000
632 8.8024 0.00000
633 8.8366 0.00000
634 8.8647 0.00000
635 8.9129 0.00000
636 8.9269 0.00000
637 8.9394 0.00000
638 8.9575 0.00000
639 8.9882 0.00000
640 9.0123 0.00000
641 9.0194 0.00000
642 9.0319 0.00000
643 9.0550 0.00000
644 9.0572 0.00000
645 9.0883 0.00000
646 9.1029 0.00000
647 9.1225 0.00000
648 9.1293 0.00000
649 9.1408 0.00000
650 9.1521 0.00000
651 9.1959 0.00000
652 9.2038 0.00000
653 9.2208 0.00000
654 9.2337 0.00000
655 9.2424 0.00000
656 9.2535 0.00000
657 9.2751 0.00000
658 9.2970 0.00000
659 9.3099 0.00000
660 9.3163 0.00000
661 9.3301 0.00000
662 9.3555 0.00000
663 9.3576 0.00000
664 9.3758 0.00000
665 9.3795 0.00000
666 9.4164 0.00000
667 9.4205 0.00000
668 9.4305 0.00000
669 9.4546 0.00000
670 9.4677 0.00000
671 9.4820 0.00000
672 9.4907 0.00000
673 9.5101 0.00000
674 9.5261 0.00000
675 9.5366 0.00000
676 9.5526 0.00000
677 9.5600 0.00000
678 9.5732 0.00000
679 9.5992 0.00000
680 9.6069 0.00000
681 9.6168 0.00000
682 9.6247 0.00000
683 9.6428 0.00000
684 9.6558 0.00000
685 9.6720 0.00000
686 9.6809 0.00000
687 9.7064 0.00000
688 9.7153 0.00000
689 9.7214 0.00000
690 9.7340 0.00000
691 9.7459 0.00000
692 9.7585 0.00000
693 9.7622 0.00000
694 9.7774 0.00000
695 9.7858 0.00000
696 9.8276 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.899 26.371 0.000 -0.003 -0.000 0.000 -0.005 -0.000
26.371 36.802 0.000 -0.004 -0.000 0.000 -0.007 -0.000
0.000 0.000 4.236 -0.000 0.000 7.897 -0.001 0.000
-0.003 -0.004 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.000 -0.000 0.000 -0.000 4.235 0.000 -0.000 7.897
0.000 0.000 7.897 -0.001 0.000 14.735 -0.001 0.001
-0.005 -0.007 -0.001 7.898 -0.000 -0.001 14.736 -0.000
-0.000 -0.000 0.000 -0.000 7.897 0.001 -0.000 14.734
total augmentation occupancy for first ion, spin component: 1
13.277 -7.032 0.076 0.185 0.129 -0.028 -0.075 -0.051
-7.032 3.855 -0.054 -0.102 -0.082 0.018 0.041 0.031
0.076 -0.054 6.016 0.038 -0.320 -1.979 -0.012 0.124
0.185 -0.102 0.038 6.492 -0.110 -0.012 -2.171 0.038
0.129 -0.082 -0.320 -0.110 5.789 0.124 0.037 -1.892
-0.028 0.018 -1.979 -0.012 0.124 0.671 0.004 -0.047
-0.075 0.041 -0.012 -2.171 0.037 0.004 0.746 -0.014
-0.051 0.031 0.124 0.038 -1.892 -0.047 -0.014 0.638
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13822.80828-13463.06723-11124.44725 160.65046 350.64164 159.01649
Hartree 9403.15127 9520.45493 10060.87763 79.10522 167.79280 63.38678
E(xc) -5309.47393 -5308.89960 -5305.91970 0.16801 0.32955 0.15715
Local -12405.50730-12839.36190-15511.48527 -236.03518 -492.92254 -207.08315
n-local -1145.47012 -1145.33748 -1059.69092 1.97213 3.26391 1.68791
augment 587.66712 586.24092 566.86236 -0.46675 -1.71556 -1.03302
Kinetic 21256.01085 21209.67000 20846.53854 -4.39062 -40.29904 -22.73769
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7843925 -11.6543572 -98.6186092 1.0032655 -12.9092555 -6.6055247
in kB -3.9047429 -5.8459628 -49.4682555 0.5032498 -6.4754345 -3.3134090
external PRESSURE = -19.7396538 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.190E+00 -.200E+02 0.126E+02 -.399E-01 0.199E+02 -.115E+02 -.201E+00 0.296E+00 -.107E+01 -.184E-02 -.252E-02 -.574E-03
0.981E+01 -.204E+01 -.412E+01 -.988E+01 0.400E+01 0.449E+01 0.600E-01 -.198E+01 -.579E+00 -.130E-02 -.146E-02 0.159E-03
0.928E+01 -.127E+01 0.756E+01 -.860E+01 0.147E+01 -.674E+01 -.578E+00 -.105E+00 -.984E+00 -.913E-03 -.221E-02 0.101E-03
0.832E+01 -.268E+01 -.848E+01 -.925E+01 0.259E+01 0.838E+01 0.962E+00 0.128E+00 -.610E-01 -.541E-03 -.163E-03 0.133E-02
0.409E+02 -.113E+02 0.423E+02 -.430E+02 0.882E+01 -.448E+02 0.206E+01 0.252E+01 0.251E+01 -.749E-03 -.359E-03 0.454E-03
0.573E+01 -.522E+02 0.406E+02 -.809E+01 0.549E+02 -.438E+02 0.221E+01 -.261E+01 0.326E+01 -.108E-02 -.671E-03 0.301E-03
0.857E+01 0.147E+02 0.129E+02 -.754E+01 -.133E+02 -.116E+02 -.957E+00 -.158E+01 -.127E+01 -.267E-04 -.157E-02 -.761E-03
-.132E+02 0.524E+02 -.224E+02 0.111E+02 -.559E+02 0.238E+02 0.221E+01 0.363E+01 -.131E+01 0.426E-03 -.131E-02 -.965E-03
-.531E+01 0.750E+01 0.195E+00 0.400E+01 -.734E+01 -.379E+00 0.130E+01 -.295E+00 0.124E+00 0.604E-03 0.193E-02 0.163E-02
0.559E+02 0.230E+01 -.473E+02 -.573E+02 -.902E+00 0.499E+02 0.130E+01 -.133E+01 -.262E+01 -.305E-04 0.176E-02 0.146E-02
0.130E+02 0.170E+01 0.281E+01 -.122E+02 -.142E+01 -.268E+01 -.677E+00 -.606E+00 -.328E+00 0.107E-02 0.300E-02 0.702E-03
0.861E+01 -.388E+01 -.669E+01 -.938E+01 0.304E+01 0.597E+01 0.614E+00 0.924E+00 0.700E+00 -.462E-03 0.212E-02 0.171E-02
-.634E+02 0.116E+02 0.241E+02 0.662E+02 -.108E+02 -.254E+02 -.277E+01 -.922E+00 0.128E+01 0.122E-02 0.156E-03 -.436E-03
0.135E+02 0.123E+02 -.499E+01 -.126E+02 -.129E+02 0.441E+01 -.883E+00 0.682E+00 0.795E+00 0.759E-03 -.467E-03 -.123E-02
-.241E+01 0.277E+01 0.869E+00 0.265E+01 -.284E+01 -.160E+01 -.224E+00 0.132E+00 0.796E+00 0.105E-02 0.332E-03 -.154E-02
0.944E+01 -.456E+01 -.283E+01 -.982E+01 0.344E+01 0.271E+01 0.378E+00 0.102E+01 0.211E+00 0.778E-03 0.111E-03 -.194E-02
-.413E+02 0.132E+02 0.202E+02 0.457E+02 -.124E+02 -.215E+02 -.431E+01 -.906E+00 0.140E+01 -.283E-03 0.166E-02 0.327E-02
0.409E+02 0.781E+01 -.419E+02 -.434E+02 -.470E+01 0.446E+02 0.247E+01 -.313E+01 -.261E+01 -.929E-03 -.894E-03 -.114E-02
-.685E+01 0.730E+01 -.109E+02 0.548E+01 -.633E+01 0.991E+01 0.129E+01 -.922E+00 0.990E+00 0.283E-03 -.263E-03 -.104E-02
0.253E+02 -.457E+01 -.129E+02 -.235E+02 0.307E+01 0.110E+02 -.178E+01 0.168E+01 0.180E+01 -.129E-02 -.149E-02 -.481E-03
-.437E+02 0.870E+01 0.280E+02 0.485E+02 -.815E+01 -.289E+02 -.459E+01 -.607E+00 0.950E+00 0.136E-02 -.355E-05 -.109E-02
0.457E+02 0.929E+01 -.429E+02 -.475E+02 -.599E+01 0.448E+02 0.184E+01 -.345E+01 -.187E+01 -.106E-02 0.141E-02 0.851E-03
-.772E+00 -.664E+01 -.288E+00 -.137E+00 0.721E+01 -.553E+00 0.896E+00 -.590E+00 0.800E+00 0.232E-03 0.948E-03 0.572E-03
0.104E+02 -.921E+01 -.381E+01 -.932E+01 0.755E+01 0.309E+01 -.108E+01 0.173E+01 0.460E+00 -.946E-03 0.957E-03 0.405E-03
0.679E+01 -.246E+02 0.173E+02 -.564E+01 0.238E+02 -.161E+02 -.136E+01 0.795E+00 -.116E+01 0.415E-03 -.135E-02 -.117E-02
-.150E+02 -.100E+01 0.401E+01 0.140E+02 0.139E+01 -.299E+01 0.106E+01 -.312E+00 -.117E+01 0.544E-03 0.427E-03 -.950E-03
0.465E+01 0.181E+01 0.151E+02 -.467E+01 -.196E+01 -.143E+02 0.600E-01 0.576E-01 -.575E+00 0.102E-02 -.389E-03 0.764E-03
-.259E+01 0.628E+01 0.562E+01 0.258E+01 -.571E+01 -.541E+01 -.447E-01 -.584E+00 -.382E+00 0.118E-02 0.136E-03 -.573E-03
0.103E+02 -.111E+02 -.407E+01 -.883E+01 0.110E+02 0.434E+01 -.152E+01 0.363E-01 -.248E+00 -.424E-03 0.298E-03 0.733E-03
-.390E+00 -.539E+02 0.525E+02 -.234E+01 0.556E+02 -.547E+02 0.270E+01 -.167E+01 0.220E+01 0.152E-02 -.196E-04 0.364E-03
0.136E+02 0.773E+01 -.296E+01 -.127E+02 -.765E+01 0.359E+01 -.827E+00 -.681E-01 -.531E+00 -.628E-03 0.824E-05 -.290E-03
-.497E+01 0.592E+02 -.266E+02 0.378E+01 -.629E+02 0.276E+02 0.124E+01 0.366E+01 -.779E+00 0.447E-03 -.184E-02 -.257E-03
-.705E+01 0.655E+01 -.539E+01 0.656E+01 -.629E+01 0.420E+01 0.468E+00 -.466E+00 0.110E+01 -.114E-03 0.324E-03 0.636E-03
0.927E+01 0.609E+01 -.494E+01 -.736E+01 -.594E+01 0.360E+01 -.201E+01 -.258E+00 0.141E+01 -.674E-03 -.104E-03 0.466E-03
-.250E+02 0.624E+01 -.387E+02 0.274E+02 -.831E+01 0.417E+02 -.245E+01 0.201E+01 -.288E+01 -.389E-03 0.182E-02 0.199E-02
0.442E+02 -.122E+02 0.271E+02 -.483E+02 0.106E+02 -.284E+02 0.403E+01 0.167E+01 0.126E+01 -.954E-03 0.741E-03 0.239E-03
-.456E+01 0.122E+02 -.503E+01 0.356E+01 -.118E+02 0.424E+01 0.950E+00 -.399E+00 0.846E+00 -.926E-03 0.574E-03 -.659E-03
-.758E+01 0.104E+02 -.759E+01 0.756E+01 -.112E+02 0.740E+01 0.681E-02 0.900E+00 0.281E+00 0.444E-04 -.125E-02 -.397E-03
0.842E+01 0.194E+01 -.788E+00 -.820E+01 -.168E+01 0.646E+00 -.103E+00 -.303E+00 0.171E+00 -.114E-02 -.369E-03 -.193E-02
0.161E+01 0.702E+01 -.199E+01 -.111E+01 -.716E+01 0.198E+01 -.523E+00 0.221E-01 0.401E-01 -.815E-03 -.926E-04 -.120E-02
0.668E+01 -.430E+01 -.435E+01 -.585E+01 0.275E+01 0.418E+01 -.832E+00 0.150E+01 0.323E+00 -.540E-03 0.115E-02 0.184E-02
-.652E+01 0.474E+01 0.851E+01 0.606E+01 -.485E+01 -.817E+01 0.294E+00 0.130E+00 -.368E+00 -.126E-02 -.691E-03 -.134E-02
-.642E+01 0.115E+02 0.438E+00 0.491E+01 -.932E+01 -.153E+00 0.135E+01 -.227E+01 -.224E+00 -.881E-03 -.117E-02 -.229E-03
0.139E+02 -.542E+00 -.146E+02 -.119E+02 0.146E+00 0.132E+02 -.197E+01 0.494E+00 0.147E+01 -.266E-03 -.552E-03 -.869E-03
0.127E+02 -.234E+01 0.332E+01 -.115E+02 0.197E+01 -.327E+01 -.128E+01 0.315E+00 0.125E+00 -.158E-02 -.102E-02 -.902E-03
-.980E+01 0.703E+01 -.573E+00 0.101E+02 -.745E+01 0.830E+00 -.398E+00 0.357E+00 -.375E+00 -.727E-04 0.180E-02 0.107E-02
-.645E+01 -.290E+01 -.174E+01 0.567E+01 0.405E+01 0.144E+01 0.729E+00 -.133E+01 0.241E+00 -.822E-03 0.215E-03 0.239E-03
0.212E+01 -.123E+02 0.131E+01 -.849E+00 0.118E+02 -.924E+00 -.128E+01 0.634E+00 -.461E+00 0.136E-03 0.157E-02 0.152E-02
-.244E+01 -.162E+02 0.130E+02 0.335E+01 0.164E+02 -.122E+02 -.106E+01 -.116E+00 -.886E+00 0.748E-03 -.980E-03 -.768E-03
-.598E+02 -.635E+01 -.225E+02 0.634E+02 0.518E+01 0.240E+02 -.359E+01 0.122E+01 -.144E+01 0.517E-03 0.249E-03 -.260E-03
-.278E+01 -.694E+01 0.938E+01 0.312E+01 0.649E+01 -.900E+01 -.346E+00 0.466E+00 -.345E+00 0.621E-04 -.223E-02 0.831E-03
-.161E+02 0.413E+01 0.211E+01 0.152E+02 -.442E+01 -.164E+01 0.932E+00 0.386E+00 -.696E+00 -.174E-02 -.123E-02 -.241E-03
-.111E+01 -.410E+01 -.443E+01 0.279E+01 0.438E+01 0.451E+01 -.177E+01 -.336E+00 -.210E+00 0.116E-02 0.435E-03 0.621E-04
-.509E+01 -.611E+02 0.442E+02 0.258E+01 0.625E+02 -.466E+02 0.248E+01 -.125E+01 0.262E+01 -.525E-04 -.991E-03 0.792E-03
0.226E+01 0.156E+02 -.422E+01 -.172E+01 -.151E+02 0.509E+01 -.467E+00 -.495E+00 -.814E+00 0.560E-03 -.117E-02 0.146E-03
-.185E+02 0.564E+02 -.216E+02 0.168E+02 -.600E+02 0.228E+02 0.173E+01 0.351E+01 -.106E+01 -.292E-03 -.321E-02 -.839E-03
-.789E+01 0.653E+01 -.118E+01 0.746E+01 -.606E+01 0.109E+01 0.395E+00 -.422E+00 -.161E-01 -.526E-03 -.363E-03 0.193E-02
-.711E+01 0.611E+01 -.297E+01 0.883E+01 -.711E+01 0.224E+01 -.174E+01 0.110E+01 0.632E+00 -.299E-03 -.586E-03 0.742E-03
-.139E+01 -.393E+00 0.781E+01 0.144E+01 0.322E+00 -.757E+01 0.896E-01 -.133E+00 -.305E+00 -.268E-04 0.932E-03 0.819E-03
-.114E+02 0.242E+01 0.778E+01 0.108E+02 -.271E+01 -.739E+01 0.325E+00 0.375E+00 -.490E+00 0.644E-03 0.138E-02 -.401E-03
-.235E+02 0.117E+01 -.937E+01 0.219E+02 -.169E+01 0.835E+01 0.154E+01 0.590E+00 0.109E+01 0.491E-04 -.120E-02 -.832E-03
-.103E+01 0.481E+01 -.412E+01 0.177E+01 -.585E+01 0.423E+01 -.604E+00 0.118E+01 -.638E-01 -.182E-03 -.117E-02 -.770E-03
-.270E+01 0.587E+00 -.414E+01 0.290E+01 -.280E+00 0.421E+01 -.148E+00 -.363E+00 -.159E-01 -.276E-03 -.511E-03 -.789E-03
-.302E+01 0.877E+01 -.994E+01 0.322E+01 -.827E+01 0.968E+01 -.297E+00 -.633E+00 0.360E+00 0.755E-03 0.576E-03 -.106E-02
-.502E+02 0.141E+02 0.190E+02 0.549E+02 -.125E+02 -.203E+02 -.474E+01 -.162E+01 0.126E+01 0.759E-03 0.117E-02 0.962E-03
-.188E+02 0.352E+01 0.531E+01 0.184E+02 -.336E+01 -.495E+01 0.411E+00 -.195E+00 -.273E+00 0.157E-02 0.598E-04 -.126E-02
-.168E+02 -.277E+01 -.262E+01 0.156E+02 0.264E+01 0.216E+01 0.110E+01 0.212E+00 0.483E+00 0.141E-02 0.154E-02 -.703E-03
0.236E+01 0.410E+00 -.373E+01 -.105E+01 0.308E+00 0.407E+01 -.135E+01 -.635E+00 -.409E+00 0.119E-02 0.734E-03 -.190E-02
0.322E+00 -.584E+01 -.914E+00 0.918E+00 0.586E+01 0.112E+01 -.121E+01 -.182E-01 -.805E-01 0.420E-03 0.136E-03 -.818E-03
0.244E+02 -.153E+01 -.340E+02 -.266E+02 0.315E+01 0.377E+02 0.214E+01 -.153E+01 -.384E+01 0.167E-03 0.287E-02 0.909E-03
-.841E+01 -.117E+02 -.818E+01 0.764E+01 0.118E+02 0.716E+01 0.713E+00 -.127E+00 0.924E+00 0.103E-02 0.167E-02 0.145E-02
0.106E+02 0.176E+01 0.761E+01 -.901E+01 -.167E+01 -.727E+01 -.155E+01 0.245E+00 -.461E+00 0.801E-03 0.217E-02 0.182E-02
0.134E+02 -.670E+02 -.702E+02 -.162E+02 0.808E+02 0.866E+02 0.281E+01 -.138E+02 -.164E+02 -.162E-02 -.458E-02 -.463E-03
0.143E+02 0.257E+02 0.517E+02 -.138E+02 -.373E+02 -.668E+02 -.463E+00 0.115E+02 0.152E+02 -.999E-03 -.560E-02 0.352E-02
-.524E+01 -.514E+02 0.809E+02 0.720E+01 0.629E+02 -.961E+02 -.193E+01 -.115E+02 0.152E+02 -.140E-02 -.971E-02 -.403E-02
0.380E+02 0.337E+02 -.104E+03 -.389E+02 -.449E+02 0.122E+03 0.867E+00 0.112E+02 -.172E+02 0.724E-03 0.381E-02 0.543E-02
0.592E+02 -.142E+01 0.757E+02 -.719E+02 0.265E+01 -.906E+02 0.126E+02 -.125E+01 0.149E+02 -.343E-03 -.933E-03 0.107E-02
0.529E+02 0.132E+02 -.783E+02 -.653E+02 -.172E+02 0.936E+02 0.124E+02 0.385E+01 -.152E+02 0.229E-04 -.207E-02 0.468E-02
-.544E+01 -.664E+02 -.581E+02 0.171E+02 0.768E+02 0.726E+02 -.117E+02 -.104E+02 -.146E+02 -.222E-02 -.196E-02 0.369E-02
-.319E+02 -.669E+02 -.422E+02 0.448E+02 0.779E+02 0.562E+02 -.128E+02 -.111E+02 -.139E+02 -.207E-02 -.365E-03 0.126E-02
0.260E+02 -.258E+02 0.775E+02 -.304E+02 0.333E+02 -.898E+02 0.436E+01 -.747E+01 0.123E+02 -.179E-03 -.431E-03 0.203E-02
-.170E+01 0.955E+02 -.758E+02 0.448E+01 -.110E+03 0.927E+02 -.286E+01 0.139E+02 -.170E+02 0.701E-03 -.563E-02 -.537E-02
0.476E+02 0.364E+02 0.439E+02 -.578E+02 -.414E+02 -.566E+02 0.103E+02 0.505E+01 0.126E+02 -.561E-04 -.174E-02 -.118E-02
0.387E+02 -.103E+02 -.715E+02 -.491E+02 0.172E+02 0.875E+02 0.103E+02 -.682E+01 -.161E+02 -.242E-02 -.314E-02 -.277E-02
-.428E+02 -.737E+01 -.434E+02 0.549E+02 0.182E+00 0.596E+02 -.119E+02 0.720E+01 -.164E+02 0.199E-03 -.404E-02 -.144E-02
-.239E+02 -.375E+02 0.916E+02 0.349E+02 0.379E+02 -.106E+03 -.112E+02 -.376E+00 0.147E+02 -.343E-02 -.436E-02 -.321E-03
-.613E+01 -.234E+02 -.505E+02 0.857E+01 0.330E+02 0.632E+02 -.242E+01 -.967E+01 -.127E+02 0.786E-04 0.125E-03 0.327E-02
0.155E+02 0.642E+02 0.557E+02 -.109E+02 -.785E+02 -.730E+02 -.468E+01 0.142E+02 0.174E+02 0.701E-03 0.374E-02 0.386E-02
0.178E+02 -.410E+02 0.653E+02 -.205E+02 0.525E+02 -.798E+02 0.270E+01 -.113E+02 0.146E+02 0.280E-03 0.111E-01 0.480E-02
0.309E+02 0.184E+02 -.838E+02 -.322E+02 -.286E+02 0.980E+02 0.131E+01 0.104E+02 -.140E+02 -.715E-03 0.795E-03 0.102E-03
0.461E+02 -.432E+02 0.775E+02 -.603E+02 0.530E+02 -.952E+02 0.143E+02 -.971E+01 0.178E+02 -.553E-03 0.392E-02 0.258E-02
0.585E+02 0.328E+02 -.924E+02 -.725E+02 -.403E+02 0.111E+03 0.140E+02 0.753E+01 -.185E+02 0.280E-02 0.323E-02 0.241E-02
-.984E+02 0.491E+02 0.721E+02 0.114E+03 -.575E+02 -.895E+02 -.153E+02 0.844E+01 0.173E+02 0.702E-03 -.262E-03 0.445E-02
-.298E+02 -.203E+02 -.228E+02 0.336E+02 0.301E+02 0.340E+02 -.385E+01 -.959E+01 -.114E+02 0.168E-02 0.903E-03 -.226E-02
0.799E+01 0.540E+02 0.718E+02 -.651E+01 -.666E+02 -.887E+02 -.152E+01 0.127E+02 0.168E+02 0.139E-02 0.202E-02 -.627E-02
0.330E+02 -.192E+02 0.710E+02 -.466E+02 0.262E+02 -.858E+02 0.135E+02 -.702E+01 0.148E+02 0.260E-02 -.960E-03 -.375E-02
0.497E+02 0.242E+02 -.898E+02 -.559E+02 -.347E+02 0.106E+03 0.621E+01 0.107E+02 -.159E+02 0.230E-03 0.473E-02 -.230E-03
0.607E+02 -.243E+02 0.703E+02 -.734E+02 0.311E+02 -.848E+02 0.126E+02 -.687E+01 0.146E+02 -.923E-03 0.889E-03 -.347E-02
0.440E+02 0.426E+02 -.593E+02 -.551E+02 -.526E+02 0.720E+02 0.111E+02 0.993E+01 -.127E+02 -.122E-02 0.844E-03 -.554E-02
-.291E+02 -.159E+02 -.640E+02 0.417E+02 0.235E+02 0.780E+02 -.126E+02 -.759E+01 -.140E+02 0.488E-02 0.178E-02 -.269E-02
-.428E+02 0.310E+02 0.681E+02 0.555E+02 -.361E+02 -.845E+02 -.127E+02 0.519E+01 0.165E+02 -.763E-03 -.813E-03 -.324E-02
-.222E+02 -.438E+02 -.441E+02 0.279E+02 0.550E+02 0.585E+02 -.561E+01 -.109E+02 -.144E+02 0.221E-03 0.703E-02 0.106E-02
-.515E+01 0.663E+02 0.508E+02 0.125E+02 -.787E+02 -.682E+02 -.737E+01 0.123E+02 0.175E+02 -.193E-02 -.220E-02 -.112E-02
0.287E+02 -.926E+01 0.592E+02 -.374E+02 0.167E+02 -.732E+02 0.860E+01 -.757E+01 0.138E+02 -.854E-03 0.218E-02 0.287E-03
0.168E+02 0.244E+02 -.652E+02 -.176E+02 -.343E+02 0.784E+02 0.857E+00 0.100E+02 -.132E+02 -.171E-02 -.329E-02 -.832E-03
0.720E+02 -.266E+02 0.771E+02 -.873E+02 0.332E+02 -.970E+02 0.153E+02 -.659E+01 0.200E+02 -.186E-02 -.301E-02 0.174E-03
0.527E+02 0.353E+02 -.779E+02 -.640E+02 -.421E+02 0.933E+02 0.113E+02 0.679E+01 -.154E+02 -.160E-02 -.117E-02 -.210E-02
-.823E+02 0.227E+02 0.702E+02 0.960E+02 -.277E+02 -.851E+02 -.137E+02 0.503E+01 0.149E+02 0.230E-02 -.803E-03 -.130E-02
-.537E+02 -.319E+02 -.307E+02 0.637E+02 0.399E+02 0.437E+02 -.100E+02 -.803E+01 -.130E+02 0.142E-02 0.506E-03 -.211E-02
-.210E+02 0.643E+02 0.765E+02 0.303E+02 -.800E+02 -.966E+02 -.927E+01 0.157E+02 0.201E+02 -.190E-02 0.297E-02 -.812E-03
0.461E+02 -.132E+02 0.565E+02 -.584E+02 0.184E+02 -.670E+02 0.122E+02 -.522E+01 0.105E+02 0.178E-02 0.110E-02 -.160E-02
-.301E+02 -.847E+00 -.535E+02 0.380E+02 -.108E+02 0.680E+02 -.793E+01 0.116E+02 -.146E+02 -.183E-02 -.417E-03 0.513E-03
0.503E+02 -.509E+02 0.621E+02 -.649E+02 0.605E+02 -.776E+02 0.146E+02 -.961E+01 0.156E+02 -.188E-02 -.225E-03 0.112E-02
0.595E+02 0.361E+02 -.737E+02 -.726E+02 -.447E+02 0.900E+02 0.131E+02 0.866E+01 -.162E+02 -.212E-02 0.260E-02 -.316E-03
-.502E+02 0.628E+02 0.463E+02 0.627E+02 -.749E+02 -.580E+02 -.124E+02 0.121E+02 0.117E+02 0.125E-02 0.454E-02 0.276E-02
0.115E+02 -.781E+02 -.756E+02 -.133E+02 0.931E+02 0.949E+02 0.187E+01 -.149E+02 -.195E+02 -.961E-04 -.291E-02 -.192E-02
0.155E+02 0.384E+02 0.653E+02 -.208E+02 -.514E+02 -.801E+02 0.540E+01 0.129E+02 0.150E+02 0.178E-02 -.180E-02 0.167E-02
-.286E+02 -.499E+02 0.856E+02 0.368E+02 0.612E+02 -.101E+03 -.824E+01 -.112E+02 0.150E+02 0.260E-02 -.552E-02 -.258E-02
-.300E+01 0.519E+02 -.715E+02 0.251E+01 -.649E+02 0.882E+02 0.552E+00 0.131E+02 -.165E+02 0.194E-02 0.443E-02 0.369E-02
0.325E+02 -.170E+02 0.731E+02 -.434E+02 0.203E+02 -.871E+02 0.110E+02 -.328E+01 0.139E+02 0.957E-03 -.251E-02 0.697E-03
0.400E+02 -.133E+02 -.554E+02 -.515E+02 0.182E+02 0.704E+02 0.115E+02 -.497E+01 -.149E+02 0.218E-02 0.103E-02 0.207E-02
-.515E+02 -.212E+02 -.849E+02 0.664E+02 0.245E+02 0.102E+03 -.149E+02 -.321E+01 -.173E+02 -.871E-03 -.125E-02 0.190E-02
-.322E+02 0.696E+01 0.639E+02 0.462E+02 -.116E+02 -.797E+02 -.140E+02 0.458E+01 0.158E+02 -.127E-02 0.783E-03 0.150E-02
0.124E+01 -.568E+02 -.718E+02 -.174E+01 0.688E+02 0.863E+02 0.623E+00 -.118E+02 -.145E+02 -.231E-02 0.897E-03 0.966E-03
-.214E+01 -.408E+02 0.458E+02 0.582E+01 0.514E+02 -.578E+02 -.374E+01 -.105E+02 0.119E+02 0.246E-03 0.231E-02 0.264E-02
-.155E+02 0.971E+02 -.716E+02 0.188E+02 -.112E+03 0.870E+02 -.338E+01 0.143E+02 -.155E+02 0.188E-03 -.722E-02 -.408E-02
0.359E+02 0.562E+02 0.337E+02 -.453E+02 -.637E+02 -.463E+02 0.953E+01 0.746E+01 0.124E+02 0.934E-03 -.151E-02 0.174E-03
0.270E+02 -.251E+02 -.679E+02 -.346E+02 0.376E+02 0.820E+02 0.745E+01 -.124E+02 -.143E+02 -.199E-02 -.196E-02 -.994E-03
-.516E+02 -.234E+01 -.356E+02 0.649E+02 -.627E+01 0.523E+02 -.132E+02 0.867E+01 -.168E+02 0.395E-02 -.280E-02 -.175E-02
-.832E+01 -.496E+02 0.885E+02 0.172E+02 0.528E+02 -.101E+03 -.879E+01 -.308E+01 0.127E+02 -.410E-03 -.178E-02 -.463E-03
0.142E+02 -.214E+02 -.388E+02 -.180E+02 0.323E+02 0.504E+02 0.383E+01 -.106E+02 -.117E+02 0.122E-02 0.195E-02 0.495E-03
-.248E+02 0.251E+02 0.819E+02 0.311E+02 -.338E+02 -.977E+02 -.617E+01 0.869E+01 0.158E+02 -.879E-03 0.137E-02 -.827E-04
0.136E+02 -.498E+02 0.558E+02 -.180E+02 0.637E+02 -.732E+02 0.445E+01 -.139E+02 0.175E+02 -.101E-03 0.633E-02 0.298E-02
0.325E+02 0.468E+02 -.385E+02 -.385E+02 -.581E+02 0.529E+02 0.609E+01 0.114E+02 -.143E+02 -.245E-02 -.144E-02 -.135E-02
0.685E+02 -.348E+02 0.661E+02 -.822E+02 0.445E+02 -.800E+02 0.136E+02 -.969E+01 0.139E+02 -.136E-02 0.149E-02 0.291E-02
-.393E+02 -.413E+01 -.869E+02 0.532E+02 0.807E+01 0.105E+03 -.138E+02 -.400E+01 -.177E+02 -.153E-02 0.349E-03 -.203E-02
-.205E+02 0.296E+02 0.667E+02 0.350E+02 -.339E+02 -.859E+02 -.144E+02 0.434E+01 0.192E+02 -.226E-03 0.173E-02 0.209E-02
0.550E+02 -.140E+02 -.420E+02 -.654E+02 0.250E+02 0.516E+02 0.105E+02 -.109E+02 -.983E+01 0.296E-03 0.173E-03 -.481E-03
-.277E+02 0.509E+02 0.627E+02 0.329E+02 -.625E+02 -.785E+02 -.521E+01 0.116E+02 0.157E+02 -.697E-03 0.129E-03 -.345E-02
0.125E+02 -.404E+02 0.677E+02 -.140E+02 0.532E+02 -.835E+02 0.157E+01 -.127E+02 0.157E+02 -.205E-02 -.163E-02 -.322E-02
0.216E+02 0.451E+02 -.782E+02 -.292E+02 -.569E+02 0.949E+02 0.771E+01 0.119E+02 -.167E+02 -.102E-03 0.469E-02 0.134E-02
0.389E+02 -.253E+02 0.583E+02 -.515E+02 0.337E+02 -.720E+02 0.125E+02 -.838E+01 0.137E+02 -.750E-03 0.720E-03 -.254E-02
0.458E+02 0.474E+02 -.579E+02 -.582E+02 -.573E+02 0.712E+02 0.124E+02 0.989E+01 -.134E+02 -.223E-02 -.242E-03 -.364E-02
-.542E+02 -.124E+02 -.814E+02 0.670E+02 0.186E+02 0.975E+02 -.128E+02 -.624E+01 -.162E+02 0.942E-03 -.725E-03 0.226E-03
-.460E+02 0.415E+02 0.725E+02 0.607E+02 -.469E+02 -.909E+02 -.145E+02 0.537E+01 0.186E+02 0.870E-03 0.830E-03 -.268E-02
-.336E+02 -.172E+02 -.983E+02 0.398E+02 0.283E+02 0.117E+03 -.614E+01 -.110E+02 -.183E+02 -.204E-02 0.277E-02 0.146E-02
-.662E+01 0.500E+02 0.683E+02 0.833E+01 -.615E+02 -.840E+02 -.168E+01 0.114E+02 0.157E+02 -.937E-03 -.151E-02 -.172E-02
0.974E+01 -.304E+02 0.660E+02 -.115E+02 0.421E+02 -.807E+02 0.179E+01 -.116E+02 0.147E+02 -.114E-02 0.107E-03 -.538E-04
-.932E+01 0.361E+02 -.721E+02 0.108E+02 -.475E+02 0.871E+02 -.155E+01 0.115E+02 -.149E+02 0.140E-02 -.405E-03 -.300E-02
0.383E+02 -.329E+02 0.586E+02 -.526E+02 0.415E+02 -.748E+02 0.143E+02 -.855E+01 0.163E+02 0.196E-02 -.410E-03 -.260E-02
0.455E+02 0.308E+02 -.792E+02 -.596E+02 -.377E+02 0.953E+02 0.141E+02 0.686E+01 -.161E+02 -.135E-02 -.144E-02 -.142E-02
-.478E+02 -.303E+02 -.749E+02 0.632E+02 0.371E+02 0.921E+02 -.152E+02 -.683E+01 -.173E+02 -.270E-02 -.284E-03 -.276E-02
-.928E+01 0.400E+02 0.656E+02 0.217E+02 -.492E+02 -.805E+02 -.124E+02 0.924E+01 0.149E+02 -.239E-02 -.232E-02 -.195E-02
0.296E+01 -.419E+02 -.667E+02 -.106E+01 0.542E+02 0.831E+02 -.192E+01 -.122E+02 -.164E+02 -.173E-02 -.399E-04 -.317E-02
-.198E+02 0.429E+02 0.816E+02 0.222E+02 -.580E+02 -.100E+03 -.237E+01 0.150E+02 0.186E+02 -.531E-03 0.400E-02 0.152E-02
0.173E+02 -.451E+02 0.672E+02 -.214E+02 0.558E+02 -.822E+02 0.416E+01 -.106E+02 0.150E+02 -.224E-02 -.190E-03 -.573E-03
-.313E+02 0.351E+01 -.489E+02 0.380E+02 -.164E+02 0.649E+02 -.681E+01 0.128E+02 -.161E+02 0.232E-02 0.232E-02 0.137E-02
0.348E+02 -.451E+02 0.532E+02 -.473E+02 0.514E+02 -.674E+02 0.125E+02 -.633E+01 0.143E+02 0.808E-03 0.124E-02 0.231E-02
0.367E+02 -.301E+01 -.645E+02 -.477E+02 0.348E+00 0.790E+02 0.110E+02 0.258E+01 -.144E+02 0.178E-04 0.252E-02 0.131E-02
-.416E+02 -.353E+02 -.603E+02 0.551E+02 0.477E+02 0.727E+02 -.134E+02 -.125E+02 -.125E+02 -.547E-03 0.289E-02 0.101E-02
-.803E+01 0.485E+02 0.511E+02 0.193E+02 -.600E+02 -.633E+02 -.114E+02 0.115E+02 0.122E+02 -.176E-02 0.168E-02 0.730E-03
-.135E+02 -.629E+02 -.726E+02 0.133E+02 0.759E+02 0.901E+02 0.245E+00 -.130E+02 -.175E+02 0.218E-02 -.533E-03 -.118E-02
-.603E+02 0.353E+02 0.414E+02 0.692E+02 -.458E+02 -.550E+02 -.893E+01 0.105E+02 0.135E+02 -.107E-02 -.428E-02 0.205E-02
-.172E+02 -.562E+02 0.884E+02 0.197E+02 0.693E+02 -.105E+03 -.254E+01 -.130E+02 0.168E+02 0.198E-02 -.732E-02 -.174E-02
0.187E+01 0.558E+02 -.731E+02 -.796E+01 -.685E+02 0.895E+02 0.607E+01 0.126E+02 -.165E+02 -.107E-02 0.141E-02 0.441E-02
0.346E+02 -.348E+02 0.578E+02 -.465E+02 0.434E+02 -.695E+02 0.117E+02 -.872E+01 0.118E+02 -.748E-02 -.415E-02 0.466E-02
0.300E+02 0.336E+02 -.519E+02 -.420E+02 -.414E+02 0.656E+02 0.121E+02 0.774E+01 -.137E+02 0.105E-03 -.208E-02 0.277E-02
-.934E+02 -.376E+02 -.684E+02 0.109E+03 0.456E+02 0.830E+02 -.152E+02 -.799E+01 -.146E+02 0.247E-02 -.660E-03 -.193E-03
-.504E+02 -.409E+01 0.636E+02 0.630E+02 0.366E+01 -.788E+02 -.125E+02 0.339E+00 0.152E+02 0.350E-02 0.210E-02 0.101E-02
-.589E+01 -.522E+02 -.736E+02 0.565E+01 0.636E+02 0.876E+02 0.267E+00 -.113E+02 -.140E+02 0.166E-02 0.133E-02 0.174E-02
-.269E+02 -.293E+02 0.421E+02 0.321E+02 0.400E+02 -.540E+02 -.537E+01 -.106E+02 0.120E+02 0.199E-02 0.758E-03 0.309E-02
-.179E+02 0.962E+02 -.729E+02 0.203E+02 -.111E+03 0.897E+02 -.246E+01 0.150E+02 -.169E+02 -.284E-02 -.808E-02 -.461E-02
0.349E+02 0.208E+02 0.468E+02 -.463E+02 -.203E+02 -.596E+02 0.113E+02 -.496E+00 0.128E+02 -.139E-03 -.317E-02 -.173E-02
0.196E+02 -.162E+02 -.775E+02 -.287E+02 0.272E+02 0.934E+02 0.905E+01 -.111E+02 -.160E+02 -.117E-02 -.301E-02 -.206E-02
-.604E+02 -.137E+02 -.517E+02 0.740E+02 0.853E+01 0.689E+02 -.134E+02 0.519E+01 -.174E+02 0.151E-02 -.334E-02 -.162E-02
-.286E+02 -.423E+02 0.102E+03 0.395E+02 0.445E+02 -.117E+03 -.108E+02 -.214E+01 0.153E+02 0.192E-02 -.162E-02 0.668E-03
-.175E+02 -.338E+02 -.564E+02 0.201E+02 0.449E+02 0.716E+02 -.266E+01 -.111E+02 -.151E+02 -.866E-03 -.272E-02 0.320E-02
-.197E+02 0.482E+02 0.738E+02 0.207E+02 -.607E+02 -.886E+02 -.112E+01 0.123E+02 0.148E+02 0.160E-02 0.309E-03 0.371E-02
0.118E+02 -.369E+02 0.652E+02 -.165E+02 0.472E+02 -.800E+02 0.472E+01 -.102E+02 0.148E+02 -.820E-03 0.596E-02 0.507E-02
-.144E+02 0.408E+02 -.574E+02 0.131E+02 -.529E+02 0.725E+02 0.145E+01 0.121E+02 -.150E+02 0.174E-03 0.149E-02 -.387E-03
0.384E+02 -.218E+02 0.720E+02 -.514E+02 0.275E+02 -.864E+02 0.129E+02 -.578E+01 0.145E+02 0.131E-03 0.415E-02 0.315E-02
0.356E+02 0.235E+02 -.536E+02 -.483E+02 -.295E+02 0.688E+02 0.128E+02 0.604E+01 -.151E+02 0.586E-03 0.559E-03 0.573E-03
-.646E+02 -.239E+01 -.814E+02 0.795E+02 0.676E+01 0.982E+02 -.149E+02 -.442E+01 -.168E+02 -.136E-03 -.152E-02 -.125E-02
-.571E+02 0.282E+02 0.770E+02 0.724E+02 -.332E+02 -.952E+02 -.153E+02 0.495E+01 0.182E+02 -.331E-03 -.484E-03 0.116E-02
0.298E+02 -.238E+02 -.615E+02 -.398E+02 0.364E+02 0.741E+02 0.101E+02 -.124E+02 -.127E+02 0.370E-03 -.204E-02 -.135E-02
-.212E+02 0.451E+02 0.607E+02 0.241E+02 -.568E+02 -.761E+02 -.284E+01 0.119E+02 0.153E+02 -.169E-04 0.273E-02 -.536E-02
-.382E+01 -.406E+02 0.721E+02 0.264E+01 0.537E+02 -.892E+02 0.124E+01 -.131E+02 0.170E+02 -.133E-02 -.338E-02 -.301E-02
0.343E+02 0.272E+02 -.100E+03 -.429E+02 -.378E+02 0.118E+03 0.855E+01 0.106E+02 -.176E+02 0.171E-02 0.502E-02 -.719E-03
0.267E+02 -.424E+02 0.462E+02 -.377E+02 0.552E+02 -.577E+02 0.110E+02 -.128E+02 0.116E+02 0.269E-02 0.109E-03 -.460E-02
0.291E+02 0.410E+02 -.695E+02 -.411E+02 -.512E+02 0.823E+02 0.121E+02 0.103E+02 -.127E+02 0.346E-03 -.820E-03 -.230E-02
-.521E+02 -.238E+02 -.697E+02 0.651E+02 0.316E+02 0.848E+02 -.130E+02 -.787E+01 -.152E+02 -.881E-03 0.302E-03 0.165E-02
-.476E+02 0.354E+02 0.550E+02 0.604E+02 -.414E+02 -.693E+02 -.127E+02 0.594E+01 0.144E+02 -.140E-03 -.189E-02 -.990E-05
-.549E+02 -.332E+02 -.405E+02 0.632E+02 0.439E+02 0.546E+02 -.830E+01 -.107E+02 -.141E+02 0.360E-04 0.330E-02 0.170E-02
-.246E+02 0.383E+02 0.638E+02 0.266E+02 -.487E+02 -.783E+02 -.206E+01 0.104E+02 0.145E+02 0.264E-02 0.951E-03 -.280E-02
0.247E+02 -.162E+02 0.705E+02 -.360E+02 0.242E+02 -.869E+02 0.112E+02 -.807E+01 0.163E+02 0.291E-02 0.298E-02 -.565E-03
0.362E+02 0.833E+01 -.680E+02 -.496E+02 -.131E+02 0.830E+02 0.133E+02 0.475E+01 -.149E+02 0.273E-02 -.161E-03 -.170E-02
0.315E+02 -.303E+02 0.449E+02 -.419E+02 0.386E+02 -.571E+02 0.102E+02 -.823E+01 0.123E+02 0.216E-03 0.672E-05 -.185E-02
0.205E+02 0.427E+02 -.495E+02 -.308E+02 -.541E+02 0.601E+02 0.103E+02 0.113E+02 -.106E+02 0.196E-02 0.217E-02 -.141E-02
-.634E+02 -.172E+02 -.731E+02 0.773E+02 0.207E+02 0.900E+02 -.138E+02 -.363E+01 -.169E+02 0.211E-02 0.130E-02 -.244E-02
-.489E+02 0.248E+02 0.753E+02 0.630E+02 -.313E+02 -.911E+02 -.140E+02 0.653E+01 0.158E+02 -.631E-03 -.434E-03 -.145E-02
-.116E+02 -.504E+02 -.801E+02 0.122E+02 0.639E+02 0.972E+02 -.628E+00 -.133E+02 -.171E+02 0.910E-03 0.862E-03 -.977E-03
-.308E+02 0.639E+02 0.701E+02 0.390E+02 -.796E+02 -.882E+02 -.811E+01 0.155E+02 0.183E+02 0.952E-03 0.358E-02 0.139E-02
-.108E+01 -.584E+02 0.685E+02 -.809E+00 0.708E+02 -.857E+02 0.192E+01 -.125E+02 0.171E+02 0.974E-03 0.160E-02 0.213E-03
-.966E+01 0.950E+01 -.580E+02 0.113E+02 -.224E+02 0.745E+02 -.164E+01 0.128E+02 -.165E+02 0.116E-03 0.160E-02 0.329E-03
0.420E+02 -.948E+02 0.557E+02 -.535E+02 0.113E+03 -.675E+02 0.113E+02 -.182E+02 0.121E+02 -.224E-03 -.110E-02 0.160E-02
0.360E+02 0.148E+02 -.567E+02 -.468E+02 -.206E+02 0.692E+02 0.109E+02 0.576E+01 -.125E+02 0.159E-02 0.358E-02 0.340E-02
-.859E+02 0.567E+02 0.526E+02 0.101E+03 -.680E+02 -.652E+02 -.146E+02 0.113E+02 0.126E+02 0.240E-03 0.381E-02 0.247E-02
-.294E+01 -.665E+01 0.135E+02 0.124E+01 0.980E+01 -.123E+02 0.155E+01 -.313E+01 -.127E+01 0.226E-03 -.847E-03 0.783E-03
-.287E+01 -.718E+01 0.958E+01 0.644E+01 0.881E+01 -.848E+01 -.338E+01 -.170E+01 -.107E+01 -.861E-03 -.190E-02 0.513E-04
0.735E+01 0.747E+01 -.145E+02 -.890E+01 -.108E+02 0.132E+02 0.151E+01 0.331E+01 0.141E+01 0.102E-03 0.885E-03 0.212E-04
-.157E+01 0.117E+02 -.148E+02 0.462E+00 -.159E+02 0.141E+02 0.994E+00 0.393E+01 0.777E+00 -.627E-03 -.485E-03 -.146E-02
0.191E+01 0.126E+02 -.204E+02 -.206E+01 -.166E+02 0.201E+02 -.199E-01 0.385E+01 0.364E+00 -.106E-02 0.186E-02 0.978E-03
-.474E+00 -.146E+01 0.155E+02 0.411E+01 0.307E+01 -.144E+02 -.343E+01 -.153E+01 -.112E+01 0.784E-03 -.115E-02 0.832E-03
0.360E+01 -.721E+01 -.121E+02 -.262E+01 0.108E+02 0.115E+02 -.861E+00 -.352E+01 0.596E+00 -.247E-03 0.172E-02 0.168E-02
-.560E+01 -.558E+01 0.143E+02 0.893E+01 0.757E+01 -.130E+02 -.323E+01 -.190E+01 -.140E+01 -.214E-03 -.227E-02 0.771E-03
-.104E+02 0.934E+01 -.195E+02 0.967E+01 -.126E+02 0.192E+02 0.931E+00 0.321E+01 0.770E+00 0.110E-02 0.176E-02 0.709E-03
0.536E+01 0.384E+02 -.484E+01 -.576E+01 -.435E+02 0.652E+01 0.471E+00 0.508E+01 -.171E+01 0.165E-03 -.236E-03 0.642E-04
0.453E+02 -.594E+01 -.716E+01 -.507E+02 0.621E+01 0.874E+01 0.516E+01 -.379E+00 -.162E+01 -.356E-03 -.674E-03 0.180E-04
0.634E+01 -.437E+02 0.415E+01 -.656E+01 0.489E+02 -.547E+01 0.383E+00 -.516E+01 0.136E+01 0.868E-04 0.299E-03 -.142E-03
0.108E+02 -.385E+02 0.912E+01 -.116E+02 0.436E+02 -.112E+02 0.965E+00 -.489E+01 0.204E+01 -.201E-03 0.817E-04 -.319E-03
0.194E+02 -.347E+02 0.136E+02 -.208E+02 0.393E+02 -.160E+02 0.152E+01 -.455E+01 0.238E+01 -.432E-03 0.614E-03 0.148E-03
0.438E+02 -.699E+01 -.644E+01 -.489E+02 0.734E+01 0.826E+01 0.503E+01 -.476E+00 -.185E+01 -.458E-04 -.305E-03 0.131E-04
-.962E+01 0.397E+02 0.112E+02 0.104E+02 -.447E+02 -.130E+02 -.874E+00 0.493E+01 0.195E+01 0.492E-04 0.596E-03 0.668E-03
0.449E+02 -.211E+01 -.314E+01 -.503E+02 0.203E+01 0.441E+01 0.522E+01 -.574E-01 -.130E+01 -.889E-04 -.521E-03 0.280E-03
0.134E+02 -.352E+02 0.102E+02 -.145E+02 0.404E+02 -.125E+02 0.102E+01 -.498E+01 0.225E+01 0.117E-03 0.145E-02 -.267E-03
-.174E+02 -.119E+01 0.371E+02 0.205E+02 0.883E+00 -.416E+02 -.309E+01 0.254E+00 0.443E+01 0.286E-04 -.512E-03 -.149E-03
0.127E+01 0.140E+02 0.349E+02 -.151E+01 -.172E+02 -.395E+02 0.234E+00 0.311E+01 0.451E+01 -.281E-03 -.244E-03 -.882E-04
-.130E+02 0.252E+01 -.373E+02 0.161E+02 -.253E+01 0.419E+02 -.304E+01 0.135E-01 -.447E+01 0.401E-04 0.538E-04 -.119E-03
-.178E+02 -.683E+01 -.355E+02 0.211E+02 0.791E+01 0.399E+02 -.321E+01 -.109E+01 -.427E+01 -.660E-04 -.432E-04 0.698E-05
-.175E+02 -.122E+02 -.340E+02 0.209E+02 0.141E+02 0.380E+02 -.327E+01 -.190E+01 -.395E+01 -.111E-03 0.374E-03 0.608E-03
0.365E+01 0.161E+02 0.365E+02 -.416E+01 -.192E+02 -.410E+02 0.481E+00 0.306E+01 0.444E+01 0.111E-03 -.109E-03 0.171E-03
0.174E+02 0.396E+01 -.345E+02 -.207E+02 -.499E+01 0.390E+02 0.327E+01 0.105E+01 -.433E+01 -.200E-03 0.383E-03 0.474E-03
-.224E+01 0.137E+02 0.392E+02 0.256E+01 -.167E+02 -.439E+02 -.306E+00 0.293E+01 0.460E+01 0.128E-03 -.237E-03 0.180E-03
-.180E+02 -.726E+01 -.359E+02 0.210E+02 0.848E+01 0.397E+02 -.312E+01 -.130E+01 -.408E+01 0.814E-03 0.702E-03 0.835E-03
-----------------------------------------------------------------------------------------------
0.486E+01 0.134E+02 -.579E+01 0.174E-12 0.639E-13 0.102E-11 -.485E+01 -.134E+02 0.573E+01 -.196E-02 0.983E-02 -.543E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44119 1.29696 0.12500 -0.053631 0.170277 0.062171
4.06504 1.02157 5.51056 -0.014287 -0.024079 -0.203162
1.11386 3.88127 1.84865 0.108933 0.093434 -0.162068
3.60013 3.47279 3.64459 0.033337 0.037368 -0.164801
1.67231 1.33189 7.45012 -0.023633 0.012104 0.007880
3.90689 0.79352 13.04289 -0.146792 0.028799 0.130596
0.98795 3.89814 9.19221 0.073111 -0.123736 -0.013294
3.41700 3.44961 11.05700 0.092411 0.109864 0.144155
1.58943 6.35467 -0.04800 -0.012931 -0.136841 -0.057750
4.09253 6.01084 5.34388 -0.047454 0.062710 -0.006195
0.98072 8.75540 1.85143 0.094257 -0.313909 -0.188184
3.47935 8.38770 3.51340 -0.157531 0.086433 -0.021384
1.41203 6.38304 7.29528 0.033164 -0.078917 0.040478
4.01182 5.91305 12.78379 0.011888 0.097459 0.214001
0.90215 8.76363 9.17444 0.013899 0.062358 0.060849
3.42301 8.31087 10.93891 0.000751 -0.093169 0.090486
1.38412 11.24832 0.03532 0.063150 -0.068958 0.095076
4.06824 10.84332 5.39105 -0.032928 -0.022525 0.072813
0.82172 13.64788 1.97944 -0.071092 0.046916 0.015656
3.43369 13.26933 3.63055 0.001016 0.169486 -0.077796
1.42418 11.27670 7.39859 0.229674 -0.051234 -0.021998
3.99859 10.76670 12.76937 0.064472 -0.153219 0.016222
1.13539 13.71402 9.35226 -0.012538 -0.021177 -0.040355
3.62971 13.14830 11.04752 0.040778 0.073594 -0.256923
6.43060 1.37062 0.13329 -0.210225 0.018719 0.074958
8.88103 1.05109 5.53884 -0.028673 0.076824 -0.159651
6.03185 3.97586 1.76558 0.039411 -0.088012 0.206673
8.43444 3.50930 3.69142 -0.056512 -0.017744 -0.178613
6.48338 1.46835 7.37689 -0.042670 -0.115867 0.027318
8.78344 0.82637 12.98692 -0.032354 0.030819 -0.016276
5.87810 3.98811 9.16471 0.014440 0.019493 0.094167
8.28062 3.52812 11.06460 0.056118 -0.003174 0.270676
6.41371 6.43301 14.55859 -0.019769 -0.203521 -0.090727
8.95614 5.92267 5.53359 -0.095137 -0.099263 0.068643
5.82957 8.81522 1.66370 -0.059454 -0.055190 0.049676
8.39492 8.35871 3.68252 -0.091386 0.030375 -0.067095
6.43315 6.38601 7.22277 -0.051541 0.012557 0.049969
8.95365 5.92482 12.88390 -0.018020 0.132818 0.095545
5.90407 8.77378 9.13274 0.121228 -0.041825 0.026540
8.32104 8.32382 11.01916 -0.030362 -0.126480 0.030565
6.39884 11.29466 -0.04405 -0.002644 -0.061252 0.155621
8.85579 10.82100 5.53052 -0.163176 0.022397 -0.034565
5.81986 13.70746 1.87730 -0.160251 -0.110167 0.061684
8.21437 13.29443 3.75423 0.026715 0.097174 0.080223
6.44951 11.23526 7.33351 -0.053472 -0.048284 0.174206
8.79197 10.76468 12.83145 -0.127220 -0.060554 -0.116405
5.96881 13.71297 9.17992 -0.052532 -0.181024 -0.054642
8.45083 13.18772 11.02508 -0.014525 0.062909 -0.068209
11.25800 1.35980 0.08804 -0.151805 0.093832 -0.083214
13.72204 0.90424 5.54473 0.029508 0.053484 -0.005091
10.94607 3.86145 1.85732 0.000688 0.007332 0.038226
13.38072 3.41160 3.72885 0.064123 0.097411 -0.225515
11.35471 1.53704 7.38510 -0.091044 -0.049477 -0.123896
13.68405 0.86980 13.00039 -0.030552 0.080286 0.265491
10.78013 4.01622 9.23732 0.076460 -0.020092 0.049440
13.21727 3.58956 11.07550 0.045758 -0.023912 0.166229
11.38542 6.35838 0.03799 -0.033338 0.054033 -0.101586
13.72527 5.85861 5.55878 -0.026642 0.100589 -0.096807
10.82610 8.83183 1.85776 0.136897 -0.203494 -0.061504
13.25884 8.31313 3.70224 -0.281300 0.087765 -0.102253
11.30907 6.42275 7.36139 -0.072469 0.068645 0.059274
13.82520 5.95794 12.91294 0.136371 0.141465 0.044779
10.76876 8.84185 9.19166 0.051722 -0.055795 0.058567
13.20289 8.38247 11.05568 -0.098048 -0.131493 0.103670
11.15321 11.29316 -0.00543 -0.052604 0.012110 -0.087632
13.70727 10.76802 5.56283 -0.017418 -0.035381 0.089591
10.56224 13.67136 1.85998 -0.085253 0.085110 0.021997
13.00961 13.21863 3.74917 -0.038150 0.083867 -0.067796
11.27989 11.26457 7.36808 0.035072 -0.003635 0.123200
13.75974 10.84960 12.79041 -0.081161 0.087066 -0.117547
10.88465 13.73532 9.17209 -0.059012 -0.087343 -0.096033
13.39116 13.25777 11.02061 0.001891 0.333668 -0.127553
1.07217 0.42700 1.43928 0.027483 -0.054355 -0.002968
3.84742 1.97925 4.22007 0.067190 -0.107098 0.065310
1.32841 2.84039 0.61167 0.021963 -0.021085 -0.015650
3.82108 4.46747 4.91092 -0.028012 -0.010342 0.010448
4.52890 3.75230 2.33594 -0.096458 -0.018927 -0.023317
2.07939 3.57924 3.11135 0.007720 -0.066924 0.120058
3.18462 1.43201 6.81643 -0.048760 0.036707 -0.007699
1.72773 0.38878 8.79420 0.067711 -0.109819 0.054236
1.22499 2.78834 8.01974 -0.011717 0.075701 0.006670
3.78597 4.37232 12.34678 -0.079480 -0.181520 -0.070348
4.42683 3.60658 9.78399 0.057220 0.056228 -0.118353
1.94459 3.83498 10.49658 -0.123263 0.043175 -0.135769
2.93398 0.86813 -0.35765 0.176044 0.008510 -0.186956
0.48572 1.10034 13.53858 -0.133649 -0.016926 -0.180203
1.41444 5.33516 1.20035 0.017330 -0.040903 0.053331
3.90975 6.88645 3.96371 -0.026548 -0.047111 0.062378
1.22333 7.80856 0.55477 -0.011954 0.171961 0.126627
3.73679 9.34170 4.81717 0.045529 0.153473 0.172969
4.25334 8.85220 2.15075 0.064661 0.031612 0.056403
1.90083 8.38893 3.13944 0.051797 0.009922 0.054864
0.55787 5.91366 5.99577 0.000183 0.050109 -0.031312
1.27799 5.32770 8.52405 -0.025696 0.242876 -0.258207
3.75595 6.80792 11.45846 -0.046381 0.148313 -0.128405
0.81355 7.77885 7.89673 -0.084677 -0.018410 0.011670
3.55939 9.27540 12.25327 0.070222 0.118502 0.107916
4.37223 8.70833 9.67018 -0.132730 -0.020286 0.103955
1.90932 8.29942 10.36204 -0.065797 -0.018509 -0.005283
3.10538 6.32112 14.07839 0.045440 -0.007111 0.000522
0.63949 6.03711 13.40243 0.087143 0.047311 0.034431
1.31324 10.23800 1.30927 0.044484 0.291003 -0.044742
3.92382 11.78908 4.06232 0.018145 -0.138588 0.033389
0.86080 12.66857 0.68457 -0.039493 -0.085275 -0.072917
3.70707 14.25509 4.91884 -0.009340 0.093561 0.007463
4.24084 13.64218 2.27265 0.004040 0.023699 0.089246
1.85543 13.28825 3.19799 0.038056 -0.031636 0.031892
0.50823 10.90140 6.10247 -0.041828 0.049016 -0.037488
1.39595 10.19313 8.60188 -0.039757 -0.073408 0.062347
4.04405 11.61723 11.36219 0.012790 0.003576 0.026510
0.97153 12.67279 8.12402 -0.115773 0.016929 -0.044823
3.95326 13.99853 12.40835 0.040073 -0.018556 -0.036063
4.44211 13.66697 9.73645 -0.061249 -0.021020 0.126749
2.05278 13.21932 10.61163 0.053808 -0.000793 0.055785
0.51505 10.73803 13.46964 0.111773 -0.029666 0.088030
6.08284 0.52198 1.47224 0.061919 0.173974 -0.191726
8.52899 1.98538 4.24543 0.070726 -0.181719 0.131138
6.42885 2.93124 0.58217 -0.053948 0.022411 -0.010497
8.68451 4.41254 5.01157 0.068254 0.177831 0.187678
9.43660 3.76090 2.44223 0.001409 0.041497 -0.087485
6.96894 3.85466 3.08825 -0.037334 -0.120748 0.009718
8.01498 1.33976 6.88116 0.008903 0.090661 -0.009473
5.59554 1.12179 6.05080 0.039517 -0.083218 0.045020
6.21724 0.48153 8.63833 0.121802 0.196446 -0.059917
6.26596 2.95036 7.97782 -0.047979 0.074591 -0.049981
8.70187 4.41123 12.37064 -0.094429 -0.208589 -0.067226
9.33357 3.60089 9.82693 0.073083 0.018803 -0.195065
6.87603 4.06614 10.43816 -0.102404 0.072921 -0.157605
7.89166 0.90060 -0.36929 0.107354 0.056686 -0.106248
5.38793 1.16317 13.61296 0.140499 0.039526 0.007917
6.13802 5.44924 1.10524 0.032287 0.210317 -0.140420
8.83495 6.89375 4.25143 0.102174 -0.026101 -0.028911
6.01474 7.93452 0.29528 -0.022214 0.037745 0.031766
8.48481 9.34486 4.97660 0.094204 0.047240 0.118417
9.30511 8.83843 2.41849 -0.128870 -0.006100 0.052147
8.01236 6.25057 6.83859 0.066081 -0.057555 -0.088920
5.66540 6.10643 5.81342 0.023676 0.042181 0.003390
5.89103 5.43217 8.42787 0.045487 0.136631 -0.173504
8.75877 6.85734 11.56394 -0.053423 0.051835 -0.090093
6.12369 7.87854 7.79084 0.060878 0.003041 -0.059331
8.36831 9.27446 12.34147 0.046588 0.092864 0.059831
9.25674 8.77949 9.77074 -0.086168 -0.038361 0.007706
6.81667 8.30691 10.39592 -0.000706 -0.021661 0.015317
7.97696 6.33780 14.12582 0.054156 0.017186 -0.058809
5.56461 6.04449 13.23263 0.102683 0.009670 0.138921
6.27081 10.32804 1.26021 0.091721 0.064919 0.031488
8.57806 11.80459 4.26779 0.021959 -0.078945 0.083807
6.05366 12.78302 0.54562 0.044899 -0.017359 -0.000848
8.57642 14.26733 5.01144 -0.091276 -0.030194 0.037442
9.05159 13.68684 2.42957 -0.016212 0.039168 0.068838
6.66539 13.33090 3.22760 -0.056570 -0.015350 0.017552
7.99641 11.19856 6.86377 0.117809 -0.020693 -0.098215
5.59620 10.81344 6.00369 0.019250 0.038506 0.046686
6.21939 10.28547 8.63590 -0.024627 0.102867 -0.006322
8.68244 11.64486 11.45684 0.031933 -0.084844 0.142819
6.09962 12.72809 7.88966 0.073958 0.009316 -0.071628
8.77689 14.02923 12.38105 -0.046179 -0.054948 -0.077596
9.37892 13.61902 9.76411 0.046279 0.012947 0.081374
6.93247 13.39124 10.45174 0.041220 -0.080062 0.133279
7.89215 11.32823 14.06611 0.163205 -0.063955 -0.111186
5.49211 10.75033 13.44336 -0.064025 0.003558 -0.002124
10.90785 0.45872 1.38929 -0.012068 -0.084386 -0.018180
13.76299 1.93686 4.27781 -0.031033 -0.048234 -0.036894
11.16050 2.90424 0.56132 -0.046415 0.031082 -0.017236
13.40585 4.35950 5.05002 -0.024945 -0.046210 -0.054767
14.35189 3.85673 2.48853 -0.281982 -0.097960 0.137681
11.88297 3.44786 3.11080 0.034584 -0.060773 0.014011
12.87375 1.42398 6.83726 0.078357 0.029036 -0.051271
10.40393 1.27394 6.07555 0.101387 -0.087108 0.032522
11.11336 0.51881 8.63663 0.022251 0.104291 0.008631
11.18691 3.01396 8.02579 -0.104278 0.116812 0.029597
13.58286 4.43633 12.41661 -0.034709 -0.121433 -0.093392
14.22156 3.75892 9.80260 -0.091516 0.000972 -0.079961
11.76311 4.07041 10.52441 -0.055292 -0.010083 -0.116827
12.76665 0.99457 -0.37273 0.227292 0.047530 -0.199955
10.30515 1.15379 13.49830 -0.021378 -0.015442 -0.084760
11.23219 5.36272 1.31174 0.001358 -0.066205 0.050514
13.51033 6.81888 4.26103 -0.072595 -0.151805 0.045073
10.99434 7.82712 0.59364 0.004617 0.101439 0.043937
13.45538 9.27384 4.99591 0.113909 0.040081 0.059754
14.19165 8.67631 2.41663 -0.133148 -0.020274 0.044095
11.73811 8.43170 3.13791 0.108601 0.020644 0.070313
12.86206 6.24840 6.89906 0.042958 -0.051308 -0.001593
10.48953 6.05253 6.01732 0.081536 -0.034938 0.084822
10.80644 5.50302 8.60051 0.074478 0.124021 -0.091289
13.58162 6.89728 11.60376 -0.027411 0.185678 -0.095089
11.00772 7.94190 7.85829 0.064921 -0.104057 -0.128521
13.26887 9.36276 12.35467 -0.025047 0.053393 0.045468
14.15990 8.88055 9.84637 -0.002815 0.021425 0.087040
11.70511 8.36778 10.43062 0.038495 0.052488 0.075369
12.91478 6.34975 14.20525 -0.012045 -0.035610 -0.046750
10.46065 5.99831 13.47496 0.099826 -0.000407 0.090849
11.18741 10.29972 1.28071 0.008326 0.063899 0.027364
13.40815 11.75584 4.31462 -0.007604 -0.005106 0.005420
10.56804 12.72042 0.55157 -0.126848 -0.109829 -0.099043
13.01787 14.26263 4.98443 -0.122663 -0.054461 -0.010670
14.05097 13.62310 2.57582 -0.150495 -0.010380 0.129698
11.53939 13.16958 3.05742 -0.004163 -0.021312 -0.041526
12.81167 11.10286 6.87462 0.124956 -0.052811 -0.025969
10.39069 10.88501 6.05478 0.094576 0.041743 0.035263
11.03943 10.36203 8.70067 -0.023983 0.133142 -0.050004
13.78334 11.72681 11.37813 0.079049 -0.264022 0.148861
11.03557 12.79368 7.85904 0.033567 -0.055494 -0.086749
13.55694 14.06489 12.43101 0.009320 -0.087824 -0.072800
14.35332 13.94813 9.90251 -0.119897 -0.031216 0.270778
11.88379 13.35918 10.40661 0.088651 -0.024432 0.049905
10.29374 10.74252 13.44330 0.079067 -0.042635 0.043457
0.68375 0.51075 6.12844 -0.144731 0.018921 -0.082511
3.16184 1.75559 11.66756 0.188428 -0.074461 0.025336
3.12156 6.72884 6.74130 -0.043519 -0.039796 0.053830
3.07775 11.63174 6.72828 -0.110634 -0.216217 0.040162
2.99644 11.66322 14.02923 -0.171044 -0.109182 0.066302
7.96725 1.82984 11.66424 0.207112 0.074801 -0.036458
6.73381 8.00032 3.03195 0.115984 0.036510 -0.024424
12.98108 1.85415 11.60954 0.089079 0.084750 -0.101050
12.77995 11.73511 14.06207 0.228091 -0.090301 0.457757
0.58758 14.19930 6.48343 0.077560 -0.075860 -0.033517
2.11842 1.83694 12.00694 -0.179299 -0.109030 -0.027610
3.03793 7.79052 6.45214 0.160333 0.075400 0.043104
2.86512 12.62179 6.30057 0.146866 0.213786 -0.006863
2.65950 12.58350 13.52482 0.084603 0.051956 -0.002946
6.94230 1.93298 12.05335 -0.143221 -0.118312 -0.026713
6.92685 6.99629 2.61639 -0.146945 -0.078713 0.073282
11.91375 1.86477 11.88724 -0.110316 -0.145037 -0.033599
12.55817 12.70158 13.60549 0.005113 0.284256 -0.060947
1.31702 0.46749 5.23339 0.021280 -0.051647 -0.092540
3.12417 1.12264 10.77530 -0.000578 -0.106222 -0.162746
3.74776 6.72004 7.64410 0.043643 -0.001582 0.051749
3.72785 11.83725 7.58439 0.128598 -0.000976 0.142039
3.66062 12.02804 0.09432 0.077740 0.001847 0.085367
7.87790 1.20188 10.76930 -0.027835 -0.078329 -0.113287
6.07819 7.81370 3.88545 -0.067628 0.025890 0.139257
13.04415 1.25542 10.69302 0.015718 -0.116904 -0.088751
13.43585 11.98987 0.19168 -0.175644 -0.087127 -0.224006
-----------------------------------------------------------------------------------
total drift: 0.009435 -0.019634 -0.065801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.9815608524 eV
energy without entropy= -1773.2223838329 energy(sigma->0) = -1773.06183518
d Force = 0.6326019E-02[-0.479E-03, 0.131E-01] d Energy = 0.6240353E-02 0.857E-04
d Force = 0.3182977E+01[ 0.320E+01, 0.317E+01] d Ewald = 0.3182991E+01-0.141E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1071348E-01 (-0.5558497E+01)
number of electron 1151.9999941 magnetization
augmentation part 79.2911446 magnetization
free energy = -0.177297084855E+04 energy without entropy= -0.177320637516E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1049928E+00 (-0.1228349E+00)
number of electron 1151.9999942 magnetization
augmentation part 79.3021042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
0.8219
free energy = -0.177307584131E+04 energy without entropy= -0.177330293768E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9163468E-02 (-0.5151170E-02)
number of electron 1151.9999941 magnetization
augmentation part 79.3020543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8731
0.8731 0.8731
free energy = -0.177306667784E+04 energy without entropy= -0.177329284026E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3985471E-02 (-0.3578347E-02)
number of electron 1151.9999942 magnetization
augmentation part 79.2955589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
2.0452 0.9664 0.4304
free energy = -0.177306269237E+04 energy without entropy= -0.177328268085E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3575855E-02 (-0.2057841E-02)
number of electron 1151.9999942 magnetization
augmentation part 79.2931685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
2.1190 0.9301 0.6198 0.4183
free energy = -0.177305911651E+04 energy without entropy= -0.177327231866E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1823582E-04 (-0.8063372E-03)
number of electron 1151.9999942 magnetization
augmentation part 79.2950327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
2.1201 0.8702 0.8702 0.4071 0.4071
free energy = -0.177305909828E+04 energy without entropy= -0.177326963250E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3899430E-03 (-0.1026344E-03)
number of electron 1151.9999942 magnetization
augmentation part 79.2952120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
2.2027 1.1189 1.1189 0.4328 0.5623 0.5623
free energy = -0.177305870833E+04 energy without entropy= -0.177326723374E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.5630975E-03 (-0.3503714E-04)
number of electron 1151.9999942 magnetization
augmentation part 79.2954326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.4955 1.3758 1.3758 0.7891 0.7891 0.4481 0.4481
free energy = -0.177305814524E+04 energy without entropy= -0.177326248795E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.5241029E-03 (-0.4619167E-04)
number of electron 1151.9999942 magnetization
augmentation part 79.2954823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.7621 1.6348 1.1883 1.0788 1.0788 0.6999 0.4504 0.4504
free energy = -0.177305762113E+04 energy without entropy= -0.177325685803E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3368349E-03 (-0.8304114E-04)
number of electron 1151.9999942 magnetization
augmentation part 79.2954755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
2.9756 1.8554 1.1229 1.1229 1.0544 0.4532 0.4532 0.6907 0.6907
free energy = -0.177305728430E+04 energy without entropy= -0.177325175018E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.5998343E-04 (-0.8104403E-04)
number of electron 1151.9999942 magnetization
augmentation part 79.2956805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
3.0373 2.0120 1.1244 1.1244 0.8752 0.7420 0.7420 0.4572 0.4572 0.5421
free energy = -0.177305722431E+04 energy without entropy= -0.177324938105E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 12) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2351229E-04 (-0.1559114E-04)
number of electron 1151.9999942 magnetization
augmentation part 79.2957929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
3.1272 2.0607 1.1833 1.1833 0.8038 0.8038 0.8581 0.6036 0.6036 0.4487
0.4487
free energy = -0.177305720080E+04 energy without entropy= -0.177324888292E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 13) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.3035547E-04 (-0.6958929E-06)
number of electron 1151.9999942 magnetization
augmentation part 79.2957293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
4.8043 2.4452 1.2600 1.2600 1.3371 1.3371 0.9143 0.9143 0.4511 0.4511
0.6111 0.6111
free energy = -0.177305717045E+04 energy without entropy= -0.177324822580E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 14) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6139731E-04 (-0.1765593E-04)
number of electron 1151.9999942 magnetization
augmentation part 79.2953892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
5.8451 2.4481 1.0260 1.0260 1.2496 1.2496 1.2016 1.2016 0.6586 0.6586
0.4517 0.4517 0.5709
free energy = -0.177305710905E+04 energy without entropy= -0.177324570663E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 15) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3466106E-05 (-0.9638305E-05)
number of electron 1151.9999942 magnetization
augmentation part 79.2953892 magnetization
free energy = -0.177305711252E+04 energy without entropy= -0.177324540419E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7661 2 -87.8378 3 -87.7052 4 -87.6810 5 -87.3049
6 -87.4485 7 -87.4771 8 -87.1389 9 -87.6869 10 -87.2687
11 -87.6378 12 -87.6871 13 -87.0039 14 -87.6333 15 -87.4669
16 -87.7024 17 -87.2929 18 -87.3710 19 -87.7257 20 -87.8172
21 -87.1795 22 -87.3390 23 -87.6854 24 -87.7662 25 -87.7218
26 -87.7504 27 -87.7739 28 -87.6831 29 -87.6994 30 -87.3204
31 -87.6167 32 -87.1238 33 -87.6583 34 -87.5642 35 -87.2270
36 -87.1465 37 -87.7009 38 -87.6498 39 -87.7112 40 -87.7099
41 -87.7462 42 -87.6434 43 -87.8091 44 -87.7173 45 -87.7690
46 -87.6605 47 -87.8549 48 -87.7584 49 -87.6720 50 -87.0877
51 -87.6354 52 -87.5551 53 -87.6777 54 -87.3741 55 -87.5139
56 -87.1296 57 -87.6829 58 -87.5342 59 -87.5730 60 -87.6436
61 -87.5760 62 -87.6587 63 -87.6376 64 -87.6540 65 -87.1884
66 -87.5772 67 -87.5811 68 -87.5876 69 -87.6597 70 -87.2955
71 -87.7980 72 -87.7727 73 -73.5985 74 -73.6417 75 -73.6220
76 -73.5393 77 -73.6199 78 -73.5407 79 -73.4907 80 -73.5327
81 -73.4888 82 -73.4904 83 -73.5134 84 -73.3056 85 -73.5602
86 -73.6977 87 -73.5644 88 -73.5006 89 -73.5676 90 -73.6342
91 -73.5158 92 -73.5880 93 -73.3123 94 -73.3028 95 -73.5473
96 -73.2356 97 -73.5641 98 -73.6069 99 -73.4884 100 -73.6312
101 -73.5449 102 -73.5120 103 -73.4828 104 -73.5235 105 -73.8093
106 -73.5970 107 -73.7412 108 -73.5088 109 -73.4068 110 -73.4918
111 -73.4796 112 -73.6689 113 -73.7233 114 -73.7306 115 -73.5295
116 -73.6112 117 -73.6105 118 -73.6783 119 -73.5510 120 -73.5745
121 -73.5778 122 -73.5165 123 -73.6686 124 -73.6921 125 -73.5862
126 -73.4498 127 -73.4398 128 -73.3164 129 -73.4906 130 -73.7124
131 -73.6788 132 -73.3712 133 -73.4667 134 -73.4620 135 -73.4890
136 -73.6375 137 -73.4442 138 -73.5716 139 -73.5564 140 -73.5636
141 -73.5470 142 -73.5836 143 -73.5986 144 -73.5871 145 -73.5350
146 -73.5213 147 -73.5836 148 -73.7587 149 -73.6153 150 -73.5170
151 -73.6855 152 -73.5969 153 -73.5727 154 -73.5895 155 -73.5896
156 -73.7546 157 -73.4811 158 -73.6555 159 -73.7920 160 -73.5537
161 -73.5314 162 -73.5880 163 -73.3496 164 -73.5624 165 -73.3917
166 -73.5462 167 -73.4355 168 -73.3585 169 -73.5768 170 -73.6445
171 -73.5096 172 -73.4612 173 -73.4135 174 -73.3302 175 -73.5051
176 -73.6187 177 -73.5586 178 -73.4725 179 -73.5139 180 -73.5031
181 -73.6230 182 -73.4920 183 -73.5393 184 -73.4631 185 -73.5173
186 -73.6177 187 -73.5318 188 -73.5235 189 -73.4931 190 -73.5495
191 -73.6099 192 -73.5408 193 -73.5170 194 -73.5459 195 -73.4853
196 -73.3024 197 -73.5400 198 -73.5946 199 -73.4943 200 -73.5975
201 -73.5384 202 -73.5848 203 -73.5920 204 -73.5629 205 -73.6389
206 -73.7809 207 -73.5417 208 -50.8200 209 -50.8929 210 -50.8471
211 -50.8587 212 -50.9431 213 -50.8792 214 -50.7648 215 -50.9619
216 -50.7489 217 -35.0382 218 -35.1357 219 -35.0329 220 -35.1753
221 -35.2083 222 -35.1073 223 -35.0057 224 -35.1352 225 -35.0797
226 -35.0790 227 -35.1091 228 -35.0415 229 -35.1554 230 -35.0762
231 -35.1151 232 -35.0233 233 -35.0967 234 -35.0380
E-fermi : 0.2865 XC(G=0): -8.4334 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2287 2.00000
2 -19.0860 2.00000
3 -19.0599 2.00000
4 -19.0171 2.00000
5 -19.0073 2.00000
6 -18.9798 2.00000
7 -18.9634 2.00000
8 -18.9173 2.00000
9 -18.8821 2.00000
10 -18.8682 2.00000
11 -18.8644 2.00000
12 -18.8531 2.00000
13 -18.8203 2.00000
14 -18.8093 2.00000
15 -18.8001 2.00000
16 -18.7651 2.00000
17 -18.7311 2.00000
18 -18.7196 2.00000
19 -18.7128 2.00000
20 -18.6948 2.00000
21 -18.6643 2.00000
22 -18.6457 2.00000
23 -18.6359 2.00000
24 -18.6062 2.00000
25 -18.5936 2.00000
26 -18.5706 2.00000
27 -18.5274 2.00000
28 -18.4875 2.00000
29 -18.4511 2.00000
30 -18.4348 2.00000
31 -18.4122 2.00000
32 -18.3715 2.00000
33 -18.3594 2.00000
34 -18.3292 2.00000
35 -18.3205 2.00000
36 -18.2659 2.00000
37 -18.2548 2.00000
38 -18.2264 2.00000
39 -18.2096 2.00000
40 -18.1385 2.00000
41 -18.1303 2.00000
42 -18.1098 2.00000
43 -18.0594 2.00000
44 -18.0356 2.00000
45 -18.0043 2.00000
46 -17.9802 2.00000
47 -17.9465 2.00000
48 -17.9174 2.00000
49 -17.9039 2.00000
50 -17.8943 2.00000
51 -17.8475 2.00000
52 -17.8392 2.00000
53 -17.8040 2.00000
54 -17.7937 2.00000
55 -17.7889 2.00000
56 -17.7694 2.00000
57 -17.7610 2.00000
58 -17.7451 2.00000
59 -17.7312 2.00000
60 -17.7074 2.00000
61 -17.6942 2.00000
62 -17.6701 2.00000
63 -17.6462 2.00000
64 -17.6349 2.00000
65 -17.6146 2.00000
66 -17.5984 2.00000
67 -17.5581 2.00000
68 -17.4973 2.00000
69 -17.4718 2.00000
70 -17.4619 2.00000
71 -17.4274 2.00000
72 -17.4130 2.00000
73 -17.3959 2.00000
74 -17.3746 2.00000
75 -17.3677 2.00000
76 -17.3625 2.00000
77 -17.3580 2.00000
78 -17.3424 2.00000
79 -17.3363 2.00000
80 -17.3286 2.00000
81 -17.3261 2.00000
82 -17.3187 2.00000
83 -17.3132 2.00000
84 -17.3014 2.00000
85 -17.2925 2.00000
86 -17.2905 2.00000
87 -17.2869 2.00000
88 -17.2832 2.00000
89 -17.2754 2.00000
90 -17.2725 2.00000
91 -17.2677 2.00000
92 -17.2623 2.00000
93 -17.2544 2.00000
94 -17.2519 2.00000
95 -17.2493 2.00000
96 -17.2436 2.00000
97 -17.2419 2.00000
98 -17.2368 2.00000
99 -17.2353 2.00000
100 -17.2328 2.00000
101 -17.2200 2.00000
102 -17.2125 2.00000
103 -17.2045 2.00000
104 -17.2035 2.00000
105 -17.1912 2.00000
106 -17.1870 2.00000
107 -17.1827 2.00000
108 -17.1789 2.00000
109 -17.1733 2.00000
110 -17.1682 2.00000
111 -17.1637 2.00000
112 -17.1598 2.00000
113 -17.1561 2.00000
114 -17.1521 2.00000
115 -17.1470 2.00000
116 -17.1436 2.00000
117 -17.1407 2.00000
118 -17.1380 2.00000
119 -17.1375 2.00000
120 -17.1337 2.00000
121 -17.1281 2.00000
122 -17.1225 2.00000
123 -17.1210 2.00000
124 -17.1146 2.00000
125 -17.1108 2.00000
126 -17.1024 2.00000
127 -17.0987 2.00000
128 -17.0888 2.00000
129 -17.0786 2.00000
130 -17.0643 2.00000
131 -17.0540 2.00000
132 -17.0305 2.00000
133 -16.9868 2.00000
134 -16.9549 2.00000
135 -16.9218 2.00000
136 -10.5224 2.00000
137 -10.4774 2.00000
138 -10.4607 2.00000
139 -10.4192 2.00000
140 -10.3753 2.00000
141 -10.3714 2.00000
142 -10.3299 2.00000
143 -10.3243 2.00000
144 -10.3102 2.00000
145 -9.2021 2.00000
146 -8.7784 2.00000
147 -8.7331 2.00000
148 -8.6791 2.00000
149 -8.6623 2.00000
150 -8.5562 2.00000
151 -8.5178 2.00000
152 -8.4271 2.00000
153 -8.3769 2.00000
154 -8.3293 2.00000
155 -8.3246 2.00000
156 -8.3096 2.00000
157 -8.2870 2.00000
158 -8.2147 2.00000
159 -8.1790 2.00000
160 -8.1593 2.00000
161 -8.1246 2.00000
162 -8.1037 2.00000
163 -8.0553 2.00000
164 -7.9477 2.00000
165 -7.9086 2.00000
166 -7.8924 2.00000
167 -7.8528 2.00000
168 -7.8442 2.00000
169 -7.8158 2.00000
170 -7.7359 2.00000
171 -7.7118 2.00000
172 -7.6674 2.00000
173 -7.6131 2.00000
174 -7.5559 2.00000
175 -7.4820 2.00000
176 -7.2734 2.00000
177 -7.2239 2.00000
178 -7.2089 2.00000
179 -7.1995 2.00000
180 -7.1451 2.00000
181 -7.1183 2.00000
182 -7.0919 2.00000
183 -7.0531 2.00000
184 -6.9667 2.00000
185 -6.9311 2.00000
186 -6.6617 2.00000
187 -6.6265 2.00000
188 -6.5988 2.00000
189 -6.5620 2.00000
190 -6.4994 2.00000
191 -6.4751 2.00000
192 -6.4558 2.00000
193 -6.4459 2.00000
194 -6.4156 2.00000
195 -6.3971 2.00000
196 -6.3670 2.00000
197 -6.2905 2.00000
198 -6.2675 2.00000
199 -6.2424 2.00000
200 -6.2159 2.00000
201 -6.1689 2.00000
202 -6.1046 2.00000
203 -6.0850 2.00000
204 -6.0581 2.00000
205 -6.0395 2.00000
206 -6.0179 2.00000
207 -5.9747 2.00000
208 -5.9337 2.00000
209 -5.9139 2.00000
210 -5.8879 2.00000
211 -5.8002 2.00000
212 -5.7723 2.00000
213 -5.7060 2.00000
214 -5.7022 2.00000
215 -5.6601 2.00000
216 -5.6275 2.00000
217 -5.4818 2.00000
218 -5.4633 2.00000
219 -5.4483 2.00000
220 -5.3902 2.00000
221 -5.3766 2.00000
222 -5.3651 2.00000
223 -5.3607 2.00000
224 -5.3465 2.00000
225 -5.3351 2.00000
226 -5.3200 2.00000
227 -5.3028 2.00000
228 -5.2880 2.00000
229 -5.2848 2.00000
230 -5.2732 2.00000
231 -5.2573 2.00000
232 -5.2476 2.00000
233 -5.2327 2.00000
234 -5.2231 2.00000
235 -5.2159 2.00000
236 -5.2070 2.00000
237 -5.1922 2.00000
238 -5.1851 2.00000
239 -5.1667 2.00000
240 -5.1560 2.00000
241 -5.1533 2.00000
242 -5.1473 2.00000
243 -5.1366 2.00000
244 -5.1332 2.00000
245 -5.1292 2.00000
246 -5.1203 2.00000
247 -5.1026 2.00000
248 -5.0977 2.00000
249 -5.0901 2.00000
250 -5.0785 2.00000
251 -5.0738 2.00000
252 -5.0699 2.00000
253 -5.0650 2.00000
254 -5.0588 2.00000
255 -5.0402 2.00000
256 -5.0328 2.00000
257 -5.0238 2.00000
258 -5.0227 2.00000
259 -5.0088 2.00000
260 -4.9938 2.00000
261 -4.9909 2.00000
262 -4.9722 2.00000
263 -4.9651 2.00000
264 -4.9633 2.00000
265 -4.9534 2.00000
266 -4.9425 2.00000
267 -4.9389 2.00000
268 -4.9198 2.00000
269 -4.9076 2.00000
270 -4.8976 2.00000
271 -4.8831 2.00000
272 -4.8708 2.00000
273 -4.8489 2.00000
274 -4.8364 2.00000
275 -4.8294 2.00000
276 -4.8106 2.00000
277 -4.7881 2.00000
278 -4.7721 2.00000
279 -4.7432 2.00000
280 -3.7329 2.00000
281 -3.6659 2.00000
282 -3.6265 2.00000
283 -3.6045 2.00000
284 -3.6008 2.00000
285 -3.5463 2.00000
286 -3.5099 2.00000
287 -3.5066 2.00000
288 -3.4889 2.00000
289 -3.4736 2.00000
290 -3.4223 2.00000
291 -3.4083 2.00000
292 -3.3774 2.00000
293 -3.3584 2.00000
294 -3.3438 2.00000
295 -3.3059 2.00000
296 -3.3007 2.00000
297 -3.2348 2.00000
298 -3.0542 2.00000
299 -3.0430 2.00000
300 -3.0382 2.00000
301 -3.0122 2.00000
302 -2.9985 2.00000
303 -2.9835 2.00000
304 -2.9770 2.00000
305 -2.9385 2.00000
306 -2.9333 2.00000
307 -2.9237 2.00000
308 -2.9136 2.00000
309 -2.9079 2.00000
310 -2.8965 2.00000
311 -2.8906 2.00000
312 -2.8777 2.00000
313 -2.8750 2.00000
314 -2.8687 2.00000
315 -2.8556 2.00000
316 -2.8478 2.00000
317 -2.8226 2.00000
318 -2.8119 2.00000
319 -2.8013 2.00000
320 -2.7856 2.00000
321 -2.7712 2.00000
322 -2.7495 2.00000
323 -2.7385 2.00000
324 -2.7309 2.00000
325 -2.7161 2.00000
326 -2.6929 2.00000
327 -2.6863 2.00000
328 -2.6638 2.00000
329 -2.6543 2.00000
330 -2.6414 2.00000
331 -2.6265 2.00000
332 -2.6189 2.00000
333 -2.5944 2.00000
334 -2.5881 2.00000
335 -2.5738 2.00000
336 -2.5630 2.00000
337 -2.5503 2.00000
338 -2.5442 2.00000
339 -2.5218 2.00000
340 -2.5168 2.00000
341 -2.5119 2.00000
342 -2.5003 2.00000
343 -2.4866 2.00000
344 -2.4819 2.00000
345 -2.4746 2.00000
346 -2.4584 2.00000
347 -2.4530 2.00000
348 -2.4489 2.00000
349 -2.4439 2.00000
350 -2.4172 2.00000
351 -2.4046 2.00000
352 -2.3982 2.00000
353 -2.3863 2.00000
354 -2.3823 2.00000
355 -2.3677 2.00000
356 -2.3531 2.00000
357 -2.3456 2.00000
358 -2.3434 2.00000
359 -2.3197 2.00000
360 -2.3149 2.00000
361 -2.2991 2.00000
362 -2.2787 2.00000
363 -2.2745 2.00000
364 -2.2553 2.00000
365 -2.2528 2.00000
366 -2.2328 2.00000
367 -2.2132 2.00000
368 -2.2053 2.00000
369 -2.1809 2.00000
370 -2.1753 2.00000
371 -2.1548 2.00000
372 -2.1494 2.00000
373 -2.1284 2.00000
374 -2.1252 2.00000
375 -2.1139 2.00000
376 -2.1071 2.00000
377 -2.0897 2.00000
378 -2.0807 2.00000
379 -2.0767 2.00000
380 -2.0595 2.00000
381 -2.0499 2.00000
382 -2.0479 2.00000
383 -2.0339 2.00000
384 -2.0313 2.00000
385 -2.0188 2.00000
386 -2.0060 2.00000
387 -1.9996 2.00000
388 -1.9919 2.00000
389 -1.9845 2.00000
390 -1.9806 2.00000
391 -1.9600 2.00000
392 -1.9522 2.00000
393 -1.9451 2.00000
394 -1.9346 2.00000
395 -1.9182 2.00000
396 -1.9037 2.00000
397 -1.8977 2.00000
398 -1.8864 2.00000
399 -1.8836 2.00000
400 -1.8751 2.00000
401 -1.8658 2.00000
402 -1.8551 2.00000
403 -1.8442 2.00000
404 -1.8360 2.00000
405 -1.8298 2.00000
406 -1.8205 2.00000
407 -1.8155 2.00000
408 -1.7978 2.00000
409 -1.7942 2.00000
410 -1.7876 2.00000
411 -1.7732 2.00000
412 -1.7676 2.00000
413 -1.7602 2.00000
414 -1.7432 2.00000
415 -1.7329 2.00000
416 -1.7232 2.00000
417 -1.7087 2.00000
418 -1.7000 2.00000
419 -1.6928 2.00000
420 -1.6882 2.00000
421 -1.6823 2.00000
422 -1.6638 2.00000
423 -1.6600 2.00000
424 -1.6519 2.00000
425 -1.6487 2.00000
426 -1.6323 2.00000
427 -1.6139 2.00000
428 -1.6119 2.00000
429 -1.6032 2.00000
430 -1.5935 2.00000
431 -1.5854 2.00000
432 -1.5760 2.00000
433 -1.5716 2.00000
434 -1.5691 2.00000
435 -1.5667 2.00000
436 -1.5463 2.00000
437 -1.5274 2.00000
438 -1.5097 2.00000
439 -1.5041 2.00000
440 -1.4862 2.00000
441 -1.4756 2.00000
442 -1.4709 2.00000
443 -1.4487 2.00000
444 -1.4324 2.00000
445 -1.4173 2.00000
446 -1.4043 2.00000
447 -1.4008 2.00000
448 -1.3828 2.00000
449 -1.3801 2.00000
450 -1.3747 2.00000
451 -1.3641 2.00000
452 -1.3529 2.00000
453 -1.3440 2.00000
454 -1.3356 2.00000
455 -1.3198 2.00000
456 -1.3113 2.00000
457 -1.3043 2.00000
458 -1.2991 2.00000
459 -1.2903 2.00000
460 -1.2793 2.00000
461 -1.2597 2.00000
462 -1.2524 2.00000
463 -1.2385 2.00000
464 -1.2219 2.00000
465 -1.2171 2.00000
466 -1.2075 2.00000
467 -1.2028 2.00000
468 -1.1891 2.00000
469 -1.1741 2.00000
470 -1.1728 2.00000
471 -1.1460 2.00000
472 -1.1311 2.00000
473 -1.1174 2.00000
474 -1.0982 2.00000
475 -1.0871 2.00000
476 -1.0833 2.00000
477 -1.0690 2.00000
478 -1.0514 2.00000
479 -1.0395 2.00000
480 -1.0173 2.00000
481 -1.0100 2.00000
482 -0.9959 2.00000
483 -0.9813 2.00000
484 -0.9648 2.00000
485 -0.9605 2.00000
486 -0.9397 2.00000
487 -0.9327 2.00000
488 -0.9213 2.00000
489 -0.9151 2.00000
490 -0.9075 2.00000
491 -0.8881 2.00000
492 -0.8797 2.00000
493 -0.8773 2.00000
494 -0.8633 2.00000
495 -0.8533 2.00000
496 -0.8374 2.00000
497 -0.8266 2.00000
498 -0.8140 2.00000
499 -0.8114 2.00000
500 -0.8097 2.00000
501 -0.7930 2.00000
502 -0.7809 2.00000
503 -0.7759 2.00000
504 -0.7638 2.00000
505 -0.7464 2.00000
506 -0.7365 2.00000
507 -0.7336 2.00000
508 -0.7241 2.00000
509 -0.7151 2.00000
510 -0.7113 2.00000
511 -0.7030 2.00000
512 -0.6985 2.00000
513 -0.6894 2.00000
514 -0.6787 2.00000
515 -0.6648 2.00000
516 -0.6594 2.00000
517 -0.6464 2.00000
518 -0.6293 2.00000
519 -0.6274 2.00000
520 -0.6044 2.00000
521 -0.5993 2.00000
522 -0.5945 2.00000
523 -0.5786 2.00000
524 -0.5727 2.00000
525 -0.5688 2.00000
526 -0.5595 2.00000
527 -0.5350 2.00000
528 -0.5300 2.00000
529 -0.5235 2.00000
530 -0.5116 2.00000
531 -0.4954 2.00000
532 -0.4879 2.00000
533 -0.4745 2.00000
534 -0.4467 2.00000
535 -0.4362 2.00000
536 -0.4302 2.00000
537 -0.4224 2.00001
538 -0.4199 2.00001
539 -0.4039 2.00001
540 -0.3875 2.00002
541 -0.3798 2.00003
542 -0.3737 2.00003
543 -0.3622 2.00004
544 -0.3496 2.00007
545 -0.3348 2.00010
546 -0.3276 2.00013
547 -0.3214 2.00015
548 -0.3077 2.00022
549 -0.2952 2.00031
550 -0.2891 2.00036
551 -0.2759 2.00051
552 -0.2591 2.00079
553 -0.2505 2.00098
554 -0.2351 2.00141
555 -0.2312 2.00155
556 -0.2193 2.00203
557 -0.2027 2.00294
558 -0.1762 2.00512
559 -0.1678 2.00604
560 -0.1316 2.01180
561 -0.1119 2.01641
562 -0.1096 2.01702
563 -0.0930 2.02196
564 -0.0818 2.02578
565 -0.0714 2.02969
566 -0.0341 2.04588
567 -0.0228 2.05111
568 0.0214 2.06821
569 0.0359 2.07068
570 0.0847 2.05206
571 0.0902 2.04612
572 0.1010 2.03177
573 0.1224 1.99020
574 0.1416 1.93608
575 0.1628 1.85609
576 0.1925 1.70627
577 5.6893 0.00000
578 6.6729 0.00000
579 6.7093 0.00000
580 6.7405 0.00000
581 6.7569 0.00000
582 6.8294 0.00000
583 6.8714 0.00000
584 7.3234 0.00000
585 7.3849 0.00000
586 7.4231 0.00000
587 7.4576 0.00000
588 7.4701 0.00000
589 7.4756 0.00000
590 7.5034 0.00000
591 7.5140 0.00000
592 7.5450 0.00000
593 7.5725 0.00000
594 7.6170 0.00000
595 7.6382 0.00000
596 7.9295 0.00000
597 7.9578 0.00000
598 7.9821 0.00000
599 8.0155 0.00000
600 8.0511 0.00000
601 8.0640 0.00000
602 8.0821 0.00000
603 8.1316 0.00000
604 8.1599 0.00000
605 8.1833 0.00000
606 8.2380 0.00000
607 8.2430 0.00000
608 8.2790 0.00000
609 8.3237 0.00000
610 8.3433 0.00000
611 8.3587 0.00000
612 8.3981 0.00000
613 8.4224 0.00000
614 8.4388 0.00000
615 8.4588 0.00000
616 8.4651 0.00000
617 8.4914 0.00000
618 8.5373 0.00000
619 8.5755 0.00000
620 8.5962 0.00000
621 8.6139 0.00000
622 8.6477 0.00000
623 8.6589 0.00000
624 8.6728 0.00000
625 8.6894 0.00000
626 8.7180 0.00000
627 8.7442 0.00000
628 8.7551 0.00000
629 8.7690 0.00000
630 8.7794 0.00000
631 8.7957 0.00000
632 8.8150 0.00000
633 8.8488 0.00000
634 8.8864 0.00000
635 8.9194 0.00000
636 8.9293 0.00000
637 8.9437 0.00000
638 8.9645 0.00000
639 8.9989 0.00000
640 9.0072 0.00000
641 9.0235 0.00000
642 9.0277 0.00000
643 9.0592 0.00000
644 9.0686 0.00000
645 9.0767 0.00000
646 9.1051 0.00000
647 9.1128 0.00000
648 9.1296 0.00000
649 9.1359 0.00000
650 9.1528 0.00000
651 9.1965 0.00000
652 9.2019 0.00000
653 9.2201 0.00000
654 9.2219 0.00000
655 9.2408 0.00000
656 9.2523 0.00000
657 9.2725 0.00000
658 9.2900 0.00000
659 9.3081 0.00000
660 9.3219 0.00000
661 9.3298 0.00000
662 9.3546 0.00000
663 9.3570 0.00000
664 9.3708 0.00000
665 9.3747 0.00000
666 9.4103 0.00000
667 9.4184 0.00000
668 9.4309 0.00000
669 9.4429 0.00000
670 9.4560 0.00000
671 9.4744 0.00000
672 9.4878 0.00000
673 9.5151 0.00000
674 9.5228 0.00000
675 9.5381 0.00000
676 9.5429 0.00000
677 9.5562 0.00000
678 9.5694 0.00000
679 9.6000 0.00000
680 9.6035 0.00000
681 9.6082 0.00000
682 9.6224 0.00000
683 9.6300 0.00000
684 9.6510 0.00000
685 9.6638 0.00000
686 9.6767 0.00000
687 9.6934 0.00000
688 9.7129 0.00000
689 9.7161 0.00000
690 9.7261 0.00000
691 9.7369 0.00000
692 9.7461 0.00000
693 9.7566 0.00000
694 9.7624 0.00000
695 9.7877 0.00000
696 9.8228 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.906 26.381 0.001 -0.002 -0.000 0.002 -0.004 -0.001
26.381 36.816 0.001 -0.003 -0.001 0.003 -0.005 -0.001
0.001 0.001 4.237 -0.000 0.000 7.899 -0.000 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.000 7.899 -0.000
-0.000 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
0.002 0.003 7.899 -0.000 0.000 14.738 -0.001 0.001
-0.004 -0.005 -0.000 7.899 -0.000 -0.001 14.738 -0.000
-0.001 -0.001 0.000 -0.000 7.898 0.001 -0.000 14.736
total augmentation occupancy for first ion, spin component: 1
13.170 -6.967 0.156 0.208 0.142 -0.060 -0.084 -0.057
-6.967 3.817 -0.104 -0.117 -0.089 0.037 0.047 0.034
0.156 -0.104 6.029 0.066 -0.314 -1.985 -0.022 0.121
0.208 -0.117 0.066 6.417 -0.117 -0.022 -2.142 0.040
0.142 -0.089 -0.314 -0.117 5.725 0.121 0.040 -1.868
-0.060 0.037 -1.985 -0.022 0.121 0.673 0.008 -0.046
-0.084 0.047 -0.022 -2.142 0.040 0.008 0.735 -0.015
-0.057 0.034 0.121 0.040 -1.868 -0.046 -0.015 0.629
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13827.57514-13482.53325-11116.55870 161.62474 351.20836 166.35383
Hartree 9398.07251 9515.93665 10054.91168 78.46105 168.77268 66.54557
E(xc) -5309.11454 -5308.46291 -5305.61255 0.14534 0.33310 0.15106
Local -12395.90566-12817.32332-15511.47418 -236.15326 -494.40467 -217.34838
n-local -1145.47023 -1146.72740 -1058.23376 2.23836 3.25030 1.84837
augment 587.60359 586.26773 566.63252 -0.46050 -1.71261 -1.02595
Kinetic 21255.08928 21209.04643 20843.13790 -4.15915 -40.60835 -22.56055
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6541838 -15.1500685 -98.5510946 1.6965826 -13.1611863 -6.0360528
in kB -4.3410405 -7.5994527 -49.4343894 0.8510258 -6.6018060 -3.0277552
external PRESSURE = -20.4582942 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.337E+00 -.189E+02 0.125E+02 -.632E-01 0.187E+02 -.114E+02 -.290E+00 0.324E-01 -.108E+01 -.182E-02 0.728E-03 0.554E-04
0.914E+01 -.256E+01 -.557E+01 -.934E+01 0.435E+01 0.588E+01 0.207E+00 -.177E+01 -.104E+00 0.682E-03 -.223E-03 -.710E-03
0.906E+01 -.727E+00 0.708E+01 -.837E+01 0.919E+00 -.628E+01 -.675E+00 -.119E+00 -.861E+00 -.283E-02 -.113E-02 0.222E-02
0.831E+01 -.328E+01 -.913E+01 -.917E+01 0.317E+01 0.911E+01 0.921E+00 0.180E+00 0.749E-01 -.681E-03 -.104E-02 0.101E-02
0.413E+02 -.940E+01 0.420E+02 -.433E+02 0.707E+01 -.445E+02 0.196E+01 0.233E+01 0.255E+01 -.126E-02 -.139E-03 -.193E-02
0.572E+01 -.530E+02 0.402E+02 -.812E+01 0.555E+02 -.435E+02 0.230E+01 -.230E+01 0.338E+01 0.381E-03 -.604E-04 0.609E-04
0.768E+01 0.145E+02 0.121E+02 -.673E+01 -.131E+02 -.109E+02 -.928E+00 -.135E+01 -.116E+01 -.863E-03 -.504E-03 -.128E-02
-.135E+02 0.521E+02 -.214E+02 0.114E+02 -.558E+02 0.229E+02 0.229E+01 0.369E+01 -.157E+01 0.805E-03 -.347E-03 -.480E-03
-.460E+01 0.702E+01 0.198E+00 0.341E+01 -.693E+01 -.447E+00 0.117E+01 -.751E-01 0.318E+00 -.266E-03 -.741E-04 0.108E-02
0.558E+02 0.256E+01 -.473E+02 -.571E+02 -.101E+01 0.500E+02 0.131E+01 -.146E+01 -.263E+01 0.482E-05 0.175E-03 0.135E-02
0.127E+02 0.118E+01 0.197E+01 -.119E+02 -.849E+00 -.189E+01 -.744E+00 -.992E-01 -.957E-01 -.114E-02 0.544E-03 0.279E-02
0.864E+01 -.446E+01 -.714E+01 -.931E+01 0.360E+01 0.639E+01 0.710E+00 0.100E+01 0.831E+00 -.191E-02 0.527E-03 0.241E-02
-.629E+02 0.104E+02 0.253E+02 0.658E+02 -.974E+01 -.263E+02 -.296E+01 -.727E+00 0.100E+01 -.103E-02 0.138E-02 -.160E-02
0.132E+02 0.121E+02 -.429E+01 -.123E+02 -.127E+02 0.361E+01 -.841E+00 0.570E+00 0.586E+00 -.118E-04 -.850E-03 -.156E-03
-.234E+01 0.330E+01 0.665E+00 0.262E+01 -.328E+01 -.158E+01 -.297E+00 0.100E+00 0.955E+00 -.592E-03 0.226E-03 -.254E-02
0.917E+01 -.551E+01 -.311E+01 -.962E+01 0.437E+01 0.292E+01 0.416E+00 0.121E+01 0.184E+00 -.158E-03 0.949E-03 -.185E-02
-.415E+02 0.135E+02 0.210E+02 0.459E+02 -.126E+02 -.222E+02 -.443E+01 -.910E+00 0.122E+01 -.571E-03 0.444E-03 0.153E-02
0.416E+02 0.711E+01 -.421E+02 -.441E+02 -.408E+01 0.448E+02 0.241E+01 -.304E+01 -.258E+01 -.139E-03 0.316E-04 0.138E-02
-.753E+01 0.737E+01 -.115E+02 0.606E+01 -.646E+01 0.104E+02 0.144E+01 -.107E+01 0.117E+01 -.120E-02 0.233E-03 0.158E-02
0.243E+02 -.418E+01 -.130E+02 -.228E+02 0.265E+01 0.111E+02 -.151E+01 0.150E+01 0.192E+01 -.647E-03 0.158E-03 0.194E-02
-.434E+02 0.814E+01 0.275E+02 0.484E+02 -.764E+01 -.286E+02 -.479E+01 -.603E+00 0.116E+01 -.280E-03 -.734E-03 -.158E-02
0.460E+02 0.904E+01 -.428E+02 -.478E+02 -.567E+01 0.447E+02 0.178E+01 -.350E+01 -.187E+01 -.860E-03 0.654E-04 -.866E-03
-.467E+00 -.665E+01 -.769E+00 -.390E+00 0.717E+01 -.294E+00 0.760E+00 -.625E+00 0.119E+01 -.813E-03 -.470E-03 -.128E-02
0.966E+01 -.815E+01 -.461E+01 -.873E+01 0.661E+01 0.379E+01 -.906E+00 0.157E+01 0.820E+00 0.338E-03 0.270E-03 -.413E-03
0.681E+01 -.239E+02 0.172E+02 -.575E+01 0.230E+02 -.161E+02 -.113E+01 0.837E+00 -.120E+01 0.492E-03 0.935E-03 -.346E-03
-.146E+02 -.224E+00 0.423E+01 0.135E+02 0.660E+00 -.306E+01 0.999E+00 -.526E+00 -.113E+01 0.121E-02 -.557E-04 -.841E-04
0.411E+01 0.142E+01 0.150E+02 -.417E+01 -.170E+01 -.143E+02 0.182E+00 0.279E+00 -.635E+00 -.849E-04 -.778E-03 0.111E-02
-.286E+01 0.583E+01 0.484E+01 0.280E+01 -.527E+01 -.463E+01 0.640E-01 -.481E+00 -.173E+00 0.223E-02 -.162E-02 0.101E-02
0.107E+02 -.105E+02 -.400E+01 -.923E+01 0.104E+02 0.433E+01 -.144E+01 0.919E-01 -.371E+00 0.140E-02 0.365E-04 -.112E-02
0.778E-01 -.535E+02 0.531E+02 -.283E+01 0.552E+02 -.553E+02 0.265E+01 -.170E+01 0.198E+01 0.110E-02 0.119E-02 -.111E-02
0.126E+02 0.749E+01 -.276E+01 -.119E+02 -.751E+01 0.354E+01 -.620E+00 0.125E+00 -.755E+00 0.151E-02 -.585E-03 -.130E-02
-.518E+01 0.586E+02 -.256E+02 0.391E+01 -.625E+02 0.267E+02 0.131E+01 0.386E+01 -.122E+01 0.555E-03 -.147E-02 -.116E-02
-.735E+01 0.557E+01 -.503E+01 0.676E+01 -.538E+01 0.395E+01 0.575E+00 -.906E-01 0.111E+01 0.967E-03 -.138E-02 0.830E-03
0.915E+01 0.608E+01 -.481E+01 -.726E+01 -.578E+01 0.346E+01 -.188E+01 -.212E+00 0.135E+01 0.478E-03 -.140E-02 0.193E-02
-.251E+02 0.557E+01 -.389E+02 0.275E+02 -.780E+01 0.420E+02 -.241E+01 0.231E+01 -.288E+01 0.486E-03 0.296E-04 0.255E-02
0.443E+02 -.121E+02 0.261E+02 -.485E+02 0.103E+02 -.275E+02 0.418E+01 0.168E+01 0.164E+01 0.331E-03 0.166E-02 0.156E-02
-.539E+01 0.114E+02 -.405E+01 0.425E+01 -.112E+02 0.342E+01 0.112E+01 -.186E+00 0.591E+00 0.222E-03 -.328E-03 -.783E-03
-.748E+01 0.109E+02 -.754E+01 0.743E+01 -.116E+02 0.731E+01 0.425E-01 0.706E+00 0.195E+00 0.134E-02 -.125E-02 -.712E-03
0.895E+01 0.163E+01 -.530E+00 -.872E+01 -.146E+01 0.397E+00 -.197E+00 -.146E+00 0.524E-01 0.676E-03 0.698E-03 -.179E-02
0.172E+01 0.637E+01 -.189E+01 -.125E+01 -.655E+01 0.188E+01 -.589E+00 0.202E+00 0.851E-01 0.105E-03 -.111E-03 -.231E-02
0.588E+01 -.460E+01 -.414E+01 -.524E+01 0.294E+01 0.402E+01 -.464E+00 0.158E+01 0.148E+00 -.318E-03 0.600E-03 0.257E-03
-.673E+01 0.419E+01 0.815E+01 0.621E+01 -.444E+01 -.791E+01 0.504E+00 0.117E+00 -.310E+00 0.701E-03 0.115E-02 0.166E-02
-.604E+01 0.104E+02 0.830E+00 0.457E+01 -.847E+01 -.524E+00 0.136E+01 -.199E+01 -.238E+00 0.127E-03 0.619E-03 0.202E-02
0.138E+02 -.102E+00 -.136E+02 -.118E+02 -.228E+00 0.123E+02 -.196E+01 0.344E+00 0.126E+01 0.882E-03 0.581E-03 0.353E-02
0.115E+02 -.225E+01 0.341E+01 -.105E+02 0.183E+01 -.340E+01 -.102E+01 0.297E+00 0.659E-01 0.121E-02 -.110E-03 -.119E-02
-.982E+01 0.690E+01 -.674E+00 0.993E+01 -.721E+01 0.866E+00 -.210E+00 0.294E+00 -.157E+00 0.108E-02 0.409E-03 -.141E-02
-.573E+01 -.415E+01 -.195E+01 0.502E+01 0.513E+01 0.159E+01 0.593E+00 -.938E+00 0.352E+00 0.119E-02 -.751E-04 -.177E-02
0.159E+01 -.110E+02 0.151E+01 -.367E+00 0.107E+02 -.106E+01 -.108E+01 0.233E+00 -.379E+00 0.118E-03 0.905E-03 -.893E-03
-.268E+01 -.152E+02 0.131E+02 0.351E+01 0.154E+02 -.124E+02 -.823E+00 -.388E+00 -.890E+00 0.681E-03 0.220E-02 0.134E-03
-.593E+02 -.580E+01 -.228E+02 0.630E+02 0.459E+01 0.243E+02 -.381E+01 0.120E+01 -.147E+01 -.164E-02 0.105E-02 -.207E-02
-.311E+01 -.652E+01 0.980E+01 0.347E+01 0.607E+01 -.934E+01 -.225E+00 0.436E+00 -.453E+00 0.115E-02 -.126E-02 0.188E-02
-.160E+02 0.371E+01 0.201E+01 0.152E+02 -.410E+01 -.133E+01 0.763E+00 0.287E+00 -.669E+00 -.995E-03 -.121E-02 0.758E-03
-.722E+00 -.342E+01 -.490E+01 0.252E+01 0.379E+01 0.497E+01 -.174E+01 -.275E+00 -.192E+00 -.394E-03 0.110E-03 -.204E-02
-.376E+01 -.609E+02 0.450E+02 0.133E+01 0.621E+02 -.473E+02 0.221E+01 -.125E+01 0.222E+01 -.790E-03 0.327E-03 -.814E-03
0.105E+01 0.146E+02 -.456E+01 -.719E+00 -.143E+02 0.550E+01 -.200E+00 -.263E+00 -.938E+00 0.798E-03 -.123E-02 -.967E-03
-.187E+02 0.558E+02 -.214E+02 0.170E+02 -.595E+02 0.225E+02 0.165E+01 0.368E+01 -.126E+01 -.233E-02 -.215E-02 -.299E-03
-.774E+01 0.646E+01 -.143E+01 0.728E+01 -.601E+01 0.130E+01 0.313E+00 -.388E+00 0.132E+00 0.686E-03 -.134E-02 0.167E-02
-.746E+01 0.666E+01 -.349E+01 0.925E+01 -.749E+01 0.276E+01 -.176E+01 0.856E+00 0.809E+00 -.915E-03 -.927E-03 -.117E-02
-.103E+01 -.489E-01 0.735E+01 0.105E+01 0.144E+00 -.713E+01 -.353E-01 -.749E-01 -.181E+00 0.129E-02 -.694E-03 0.226E-02
-.117E+02 0.266E+01 0.622E+01 0.111E+02 -.286E+01 -.597E+01 0.506E+00 0.208E+00 -.535E-01 0.394E-04 -.242E-03 0.124E-02
-.238E+02 0.463E+00 -.871E+01 0.222E+02 -.111E+01 0.780E+01 0.157E+01 0.710E+00 0.853E+00 0.332E-03 -.877E-03 -.949E-03
-.127E+01 0.574E+01 -.329E+01 0.190E+01 -.670E+01 0.332E+01 -.616E+00 0.806E+00 -.181E+00 -.889E-03 -.567E-03 -.203E-03
-.279E+01 0.667E+00 -.332E+01 0.305E+01 -.404E+00 0.345E+01 -.142E+00 -.270E+00 -.241E+00 0.220E-03 0.809E-03 -.166E-02
-.329E+01 0.867E+01 -.102E+02 0.357E+01 -.805E+01 0.982E+01 -.371E+00 -.460E+00 0.421E+00 -.167E-03 0.433E-03 -.134E-02
-.504E+02 0.132E+02 0.193E+02 0.551E+02 -.116E+02 -.205E+02 -.442E+01 -.155E+01 0.117E+01 0.153E-03 -.146E-03 0.721E-03
-.187E+02 0.348E+01 0.593E+01 0.183E+02 -.326E+01 -.547E+01 0.444E+00 -.249E+00 -.437E+00 -.766E-03 0.279E-03 0.725E-03
-.167E+02 -.286E+01 -.201E+01 0.155E+02 0.273E+01 0.163E+01 0.111E+01 0.196E+00 0.415E+00 0.119E-02 0.128E-02 0.233E-02
0.197E+01 0.650E+00 -.443E+01 -.675E+00 0.129E+00 0.476E+01 -.131E+01 -.705E+00 -.296E+00 -.138E-03 0.133E-02 0.232E-02
-.768E+00 -.667E+01 -.837E+00 0.185E+01 0.653E+01 0.101E+01 -.956E+00 0.189E+00 -.175E+00 0.798E-04 -.150E-03 -.194E-02
0.257E+02 -.194E+01 -.344E+02 -.276E+02 0.364E+01 0.380E+02 0.171E+01 -.161E+01 -.352E+01 -.213E-04 -.383E-03 -.109E-02
-.826E+01 -.116E+02 -.847E+01 0.753E+01 0.116E+02 0.738E+01 0.649E+00 -.465E-01 0.111E+01 0.168E-03 0.795E-03 -.221E-02
0.985E+01 0.358E+01 0.777E+01 -.837E+01 -.316E+01 -.745E+01 -.136E+01 -.260E+00 -.263E+00 -.224E-03 0.158E-02 0.502E-03
0.127E+02 -.671E+02 -.690E+02 -.155E+02 0.810E+02 0.850E+02 0.288E+01 -.137E+02 -.162E+02 -.301E-02 -.229E-02 0.164E-02
0.134E+02 0.253E+02 0.520E+02 -.128E+02 -.365E+02 -.673E+02 -.540E+00 0.113E+02 0.151E+02 -.345E-03 -.231E-02 0.346E-02
-.580E+01 -.514E+02 0.807E+02 0.789E+01 0.631E+02 -.958E+02 -.209E+01 -.115E+02 0.152E+02 -.241E-02 -.444E-02 -.185E-02
0.379E+02 0.336E+02 -.104E+03 -.389E+02 -.448E+02 0.121E+03 0.924E+00 0.111E+02 -.174E+02 -.286E-03 0.991E-03 0.521E-02
0.592E+02 -.184E+01 0.757E+02 -.719E+02 0.311E+01 -.906E+02 0.126E+02 -.127E+01 0.149E+02 -.129E-03 -.129E-02 0.170E-02
0.532E+02 0.137E+02 -.778E+02 -.656E+02 -.177E+02 0.932E+02 0.123E+02 0.402E+01 -.153E+02 -.283E-02 -.249E-02 0.719E-02
-.581E+01 -.667E+02 -.572E+02 0.175E+02 0.776E+02 0.714E+02 -.116E+02 -.109E+02 -.143E+02 -.172E-03 -.662E-03 -.409E-03
-.333E+02 -.667E+02 -.406E+02 0.465E+02 0.779E+02 0.544E+02 -.132E+02 -.111E+02 -.138E+02 -.145E-02 -.116E-02 -.178E-02
0.258E+02 -.250E+02 0.775E+02 -.302E+02 0.325E+02 -.901E+02 0.443E+01 -.752E+01 0.126E+02 -.156E-02 -.211E-03 -.182E-02
-.181E+01 0.942E+02 -.762E+02 0.468E+01 -.108E+03 0.933E+02 -.290E+01 0.140E+02 -.170E+02 0.152E-02 -.455E-02 -.353E-02
0.484E+02 0.361E+02 0.427E+02 -.590E+02 -.410E+02 -.551E+02 0.105E+02 0.496E+01 0.125E+02 0.300E-02 -.718E-03 -.250E-02
0.383E+02 -.113E+02 -.709E+02 -.487E+02 0.183E+02 0.867E+02 0.103E+02 -.697E+01 -.159E+02 -.419E-03 -.150E-02 -.307E-02
-.421E+02 -.722E+01 -.441E+02 0.540E+02 0.516E-01 0.602E+02 -.119E+02 0.723E+01 -.163E+02 -.988E-04 -.191E-02 -.128E-02
-.266E+02 -.378E+02 0.903E+02 0.381E+02 0.381E+02 -.105E+03 -.114E+02 -.239E+00 0.149E+02 -.482E-02 -.254E-02 -.309E-02
-.568E+01 -.233E+02 -.511E+02 0.792E+01 0.330E+02 0.639E+02 -.222E+01 -.980E+01 -.128E+02 -.152E-02 0.155E-03 0.494E-02
0.159E+02 0.643E+02 0.558E+02 -.112E+02 -.785E+02 -.732E+02 -.471E+01 0.142E+02 0.174E+02 0.205E-03 0.238E-02 0.405E-02
0.166E+02 -.399E+02 0.662E+02 -.189E+02 0.510E+02 -.810E+02 0.242E+01 -.113E+02 0.147E+02 -.126E-02 0.566E-02 0.291E-02
0.305E+02 0.191E+02 -.831E+02 -.315E+02 -.295E+02 0.971E+02 0.100E+01 0.104E+02 -.140E+02 -.128E-03 0.132E-02 0.216E-02
0.463E+02 -.437E+02 0.772E+02 -.604E+02 0.534E+02 -.949E+02 0.141E+02 -.974E+01 0.177E+02 0.912E-03 0.117E-02 0.467E-02
0.586E+02 0.313E+02 -.930E+02 -.727E+02 -.382E+02 0.112E+03 0.141E+02 0.695E+01 -.189E+02 -.104E-02 0.257E-02 0.594E-02
-.993E+02 0.476E+02 0.727E+02 0.115E+03 -.557E+02 -.901E+02 -.155E+02 0.813E+01 0.174E+02 -.242E-02 0.499E-03 0.127E-02
-.292E+02 -.189E+02 -.233E+02 0.327E+02 0.284E+02 0.345E+02 -.351E+01 -.941E+01 -.114E+02 -.122E-02 0.134E-02 -.418E-02
0.784E+01 0.551E+02 0.707E+02 -.645E+01 -.681E+02 -.876E+02 -.137E+01 0.129E+02 0.170E+02 0.470E-03 0.713E-03 -.596E-02
0.334E+02 -.186E+02 0.703E+02 -.472E+02 0.253E+02 -.850E+02 0.136E+02 -.676E+01 0.146E+02 -.152E-03 0.614E-03 -.212E-02
0.493E+02 0.240E+02 -.899E+02 -.554E+02 -.345E+02 0.106E+03 0.617E+01 0.106E+02 -.160E+02 -.807E-03 0.312E-02 -.216E-02
0.608E+02 -.239E+02 0.702E+02 -.736E+02 0.306E+02 -.848E+02 0.127E+02 -.668E+01 0.147E+02 -.462E-03 0.108E-02 -.381E-02
0.438E+02 0.422E+02 -.592E+02 -.549E+02 -.519E+02 0.718E+02 0.110E+02 0.970E+01 -.125E+02 -.124E-02 0.230E-02 -.532E-02
-.299E+02 -.159E+02 -.636E+02 0.426E+02 0.236E+02 0.777E+02 -.126E+02 -.764E+01 -.141E+02 0.169E-02 0.129E-02 0.784E-03
-.424E+02 0.305E+02 0.686E+02 0.551E+02 -.357E+02 -.852E+02 -.126E+02 0.523E+01 0.166E+02 -.928E-03 -.839E-03 -.485E-02
-.223E+02 -.429E+02 -.449E+02 0.278E+02 0.538E+02 0.596E+02 -.554E+01 -.108E+02 -.147E+02 -.705E-03 0.298E-02 0.297E-02
-.497E+01 0.653E+02 0.510E+02 0.123E+02 -.777E+02 -.685E+02 -.738E+01 0.124E+02 0.175E+02 -.871E-03 -.794E-03 0.325E-02
0.283E+02 -.100E+02 0.582E+02 -.370E+02 0.174E+02 -.719E+02 0.861E+01 -.738E+01 0.138E+02 -.142E-02 0.210E-03 0.104E-02
0.180E+02 0.253E+02 -.654E+02 -.191E+02 -.356E+02 0.787E+02 0.110E+01 0.103E+02 -.134E+02 -.646E-03 -.129E-02 0.243E-02
0.716E+02 -.272E+02 0.778E+02 -.869E+02 0.338E+02 -.978E+02 0.154E+02 -.660E+01 0.200E+02 -.145E-02 -.109E-02 0.214E-02
0.538E+02 0.355E+02 -.769E+02 -.654E+02 -.426E+02 0.920E+02 0.115E+02 0.711E+01 -.152E+02 -.185E-02 -.126E-02 0.265E-02
-.833E+02 0.212E+02 0.701E+02 0.970E+02 -.260E+02 -.850E+02 -.137E+02 0.482E+01 0.149E+02 -.182E-02 0.796E-04 0.135E-03
-.539E+02 -.324E+02 -.295E+02 0.638E+02 0.404E+02 0.422E+02 -.991E+01 -.803E+01 -.127E+02 -.130E-02 -.461E-03 -.315E-02
-.209E+02 0.638E+02 0.761E+02 0.302E+02 -.794E+02 -.961E+02 -.923E+01 0.157E+02 0.200E+02 -.670E-03 0.517E-03 -.153E-02
0.472E+02 -.126E+02 0.567E+02 -.597E+02 0.174E+02 -.671E+02 0.125E+02 -.488E+01 0.103E+02 -.290E-03 -.142E-02 -.181E-02
-.298E+02 0.560E+00 -.535E+02 0.378E+02 -.126E+02 0.678E+02 -.788E+01 0.118E+02 -.144E+02 -.188E-03 0.802E-03 -.848E-03
0.491E+02 -.519E+02 0.630E+02 -.636E+02 0.619E+02 -.788E+02 0.146E+02 -.996E+01 0.157E+02 -.562E-04 -.149E-03 -.110E-02
0.602E+02 0.369E+02 -.732E+02 -.736E+02 -.457E+02 0.893E+02 0.134E+02 0.886E+01 -.162E+02 -.891E-03 0.412E-04 -.175E-02
-.516E+02 0.629E+02 0.457E+02 0.642E+02 -.750E+02 -.572E+02 -.123E+02 0.120E+02 0.117E+02 -.119E-02 0.241E-02 -.625E-03
0.112E+02 -.764E+02 -.757E+02 -.128E+02 0.911E+02 0.952E+02 0.162E+01 -.147E+02 -.196E+02 0.119E-02 -.337E-03 0.946E-05
0.148E+02 0.382E+02 0.665E+02 -.200E+02 -.513E+02 -.817E+02 0.525E+01 0.130E+02 0.151E+02 0.259E-02 -.245E-02 0.309E-02
-.279E+02 -.502E+02 0.857E+02 0.360E+02 0.616E+02 -.101E+03 -.815E+01 -.112E+02 0.153E+02 0.183E-02 -.322E-02 -.274E-02
-.171E+01 0.524E+02 -.701E+02 0.959E+00 -.655E+02 0.866E+02 0.782E+00 0.130E+02 -.165E+02 0.238E-02 0.155E-02 0.469E-02
0.333E+02 -.181E+02 0.726E+02 -.443E+02 0.219E+02 -.864E+02 0.110E+02 -.370E+01 0.137E+02 0.275E-02 -.137E-02 0.219E-02
0.404E+02 -.125E+02 -.552E+02 -.520E+02 0.172E+02 0.701E+02 0.114E+02 -.477E+01 -.149E+02 0.159E-02 -.231E-03 0.485E-02
-.508E+02 -.233E+02 -.845E+02 0.658E+02 0.274E+02 0.102E+03 -.149E+02 -.402E+01 -.173E+02 0.181E-02 0.206E-03 0.873E-03
-.312E+02 0.867E+01 0.631E+02 0.451E+02 -.138E+02 -.787E+02 -.139E+02 0.506E+01 0.156E+02 0.149E-02 -.693E-03 0.167E-02
0.453E+00 -.556E+02 -.726E+02 -.659E+00 0.672E+02 0.875E+02 0.285E+00 -.117E+02 -.148E+02 0.161E-02 0.158E-02 -.191E-02
-.310E+00 -.403E+02 0.461E+02 0.367E+01 0.507E+02 -.582E+02 -.341E+01 -.104E+02 0.121E+02 0.167E-02 0.903E-04 0.528E-03
-.154E+02 0.961E+02 -.723E+02 0.187E+02 -.110E+03 0.880E+02 -.334E+01 0.143E+02 -.156E+02 0.103E-02 -.530E-02 -.437E-02
0.374E+02 0.558E+02 0.321E+02 -.473E+02 -.634E+02 -.445E+02 0.986E+01 0.757E+01 0.124E+02 0.202E-02 -.136E-02 -.211E-02
0.264E+02 -.254E+02 -.675E+02 -.336E+02 0.378E+02 0.814E+02 0.716E+01 -.123E+02 -.140E+02 0.144E-02 -.331E-02 -.393E-02
-.507E+02 -.308E+01 -.363E+02 0.638E+02 -.519E+01 0.532E+02 -.131E+02 0.837E+01 -.168E+02 0.152E-02 0.294E-03 -.224E-02
-.836E+01 -.488E+02 0.884E+02 0.172E+02 0.518E+02 -.101E+03 -.876E+01 -.295E+01 0.131E+02 0.104E-02 -.694E-03 -.207E-02
0.137E+02 -.206E+02 -.406E+02 -.175E+02 0.313E+02 0.527E+02 0.383E+01 -.107E+02 -.121E+02 0.105E-02 0.153E-02 0.274E-02
-.247E+02 0.248E+02 0.814E+02 0.311E+02 -.333E+02 -.969E+02 -.624E+01 0.843E+01 0.155E+02 -.193E-03 0.176E-02 0.479E-02
0.144E+02 -.491E+02 0.567E+02 -.191E+02 0.628E+02 -.743E+02 0.467E+01 -.138E+02 0.175E+02 0.377E-03 0.203E-02 0.338E-02
0.322E+02 0.476E+02 -.378E+02 -.380E+02 -.592E+02 0.520E+02 0.585E+01 0.116E+02 -.142E+02 0.782E-03 0.460E-03 0.143E-02
0.685E+02 -.347E+02 0.665E+02 -.820E+02 0.444E+02 -.806E+02 0.136E+02 -.976E+01 0.140E+02 0.466E-03 0.150E-03 0.566E-02
-.389E+02 -.415E+01 -.870E+02 0.527E+02 0.807E+01 0.105E+03 -.138E+02 -.397E+01 -.179E+02 0.147E-02 -.397E-03 -.154E-02
-.206E+02 0.291E+02 0.675E+02 0.350E+02 -.332E+02 -.867E+02 -.144E+02 0.419E+01 0.192E+02 0.576E-03 0.830E-03 0.236E-02
0.561E+02 -.128E+02 -.424E+02 -.671E+02 0.235E+02 0.522E+02 0.110E+02 -.107E+02 -.978E+01 0.145E-02 -.130E-02 -.199E-02
-.275E+02 0.519E+02 0.626E+02 0.326E+02 -.638E+02 -.784E+02 -.514E+01 0.118E+02 0.158E+02 0.914E-03 -.168E-02 -.530E-02
0.121E+02 -.407E+02 0.680E+02 -.135E+02 0.535E+02 -.838E+02 0.147E+01 -.128E+02 0.158E+02 0.266E-03 -.216E-03 -.222E-02
0.224E+02 0.458E+02 -.777E+02 -.303E+02 -.577E+02 0.945E+02 0.790E+01 0.119E+02 -.168E+02 0.392E-03 0.264E-02 -.161E-02
0.395E+02 -.248E+02 0.586E+02 -.521E+02 0.330E+02 -.725E+02 0.125E+02 -.829E+01 0.139E+02 0.783E-03 0.879E-03 -.473E-02
0.459E+02 0.471E+02 -.587E+02 -.582E+02 -.569E+02 0.724E+02 0.124E+02 0.975E+01 -.136E+02 -.434E-03 0.551E-03 -.413E-02
-.542E+02 -.131E+02 -.813E+02 0.670E+02 0.196E+02 0.975E+02 -.127E+02 -.658E+01 -.163E+02 0.929E-03 -.466E-04 0.152E-02
-.452E+02 0.423E+02 0.735E+02 0.598E+02 -.481E+02 -.922E+02 -.146E+02 0.578E+01 0.187E+02 0.242E-02 -.160E-02 -.282E-02
-.337E+02 -.170E+02 -.984E+02 0.401E+02 0.276E+02 0.117E+03 -.639E+01 -.107E+02 -.185E+02 -.542E-03 -.607E-03 0.319E-02
-.637E+01 0.490E+02 0.691E+02 0.808E+01 -.603E+02 -.849E+02 -.173E+01 0.114E+02 0.158E+02 0.128E-02 -.327E-03 0.429E-02
0.977E+01 -.309E+02 0.658E+02 -.114E+02 0.425E+02 -.805E+02 0.172E+01 -.115E+02 0.147E+02 -.461E-03 0.872E-03 0.158E-03
-.810E+01 0.358E+02 -.735E+02 0.932E+01 -.472E+02 0.890E+02 -.129E+01 0.115E+02 -.155E+02 0.194E-02 -.856E-03 0.266E-02
0.385E+02 -.340E+02 0.576E+02 -.528E+02 0.429E+02 -.735E+02 0.142E+02 -.885E+01 0.160E+02 0.227E-02 0.124E-02 0.377E-02
0.457E+02 0.309E+02 -.782E+02 -.599E+02 -.380E+02 0.942E+02 0.141E+02 0.705E+01 -.161E+02 0.128E-02 -.692E-03 0.410E-02
-.469E+02 -.295E+02 -.761E+02 0.620E+02 0.359E+02 0.935E+02 -.151E+02 -.637E+01 -.175E+02 0.142E-02 -.654E-04 -.170E-02
-.945E+01 0.395E+02 0.658E+02 0.219E+02 -.486E+02 -.808E+02 -.124E+02 0.913E+01 0.150E+02 0.105E-03 0.768E-04 0.484E-03
0.384E+01 -.419E+02 -.670E+02 -.217E+01 0.541E+02 0.834E+02 -.169E+01 -.121E+02 -.164E+02 0.243E-03 0.561E-03 -.319E-02
-.201E+02 0.411E+02 0.826E+02 0.226E+02 -.557E+02 -.101E+03 -.249E+01 0.147E+02 0.186E+02 0.786E-03 0.174E-02 -.150E-02
0.173E+02 -.457E+02 0.673E+02 -.215E+02 0.563E+02 -.827E+02 0.428E+01 -.106E+02 0.152E+02 0.716E-03 -.770E-03 -.271E-02
-.303E+02 0.356E+01 -.496E+02 0.369E+02 -.164E+02 0.657E+02 -.668E+01 0.128E+02 -.162E+02 0.788E-03 0.295E-02 -.197E-02
0.340E+02 -.456E+02 0.529E+02 -.462E+02 0.523E+02 -.669E+02 0.123E+02 -.669E+01 0.140E+02 0.886E-03 0.139E-02 -.132E-02
0.378E+02 -.238E+01 -.641E+02 -.491E+02 -.427E+00 0.786E+02 0.112E+02 0.274E+01 -.145E+02 0.154E-02 0.130E-02 -.112E-02
-.395E+02 -.355E+02 -.608E+02 0.528E+02 0.477E+02 0.734E+02 -.133E+02 -.123E+02 -.126E+02 0.701E-03 0.128E-02 -.163E-02
-.765E+01 0.477E+02 0.509E+02 0.189E+02 -.590E+02 -.631E+02 -.113E+02 0.113E+02 0.122E+02 -.118E-02 0.188E-02 -.876E-03
-.141E+02 -.629E+02 -.711E+02 0.140E+02 0.758E+02 0.884E+02 0.786E-01 -.129E+02 -.174E+02 0.211E-02 0.633E-03 0.182E-02
-.608E+02 0.358E+02 0.418E+02 0.696E+02 -.465E+02 -.554E+02 -.883E+01 0.107E+02 0.135E+02 -.286E-02 -.121E-02 0.267E-02
-.163E+02 -.563E+02 0.883E+02 0.187E+02 0.696E+02 -.105E+03 -.246E+01 -.131E+02 0.168E+02 0.129E-02 -.328E-02 -.969E-03
0.157E+01 0.553E+02 -.737E+02 -.768E+01 -.679E+02 0.905E+02 0.611E+01 0.126E+02 -.168E+02 -.165E-02 -.154E-02 0.185E-02
0.329E+02 -.348E+02 0.592E+02 -.446E+02 0.434E+02 -.711E+02 0.116E+02 -.868E+01 0.118E+02 -.649E-02 -.239E-02 0.601E-02
0.305E+02 0.346E+02 -.510E+02 -.424E+02 -.428E+02 0.646E+02 0.119E+02 0.821E+01 -.137E+02 0.195E-02 -.287E-02 0.582E-02
-.940E+02 -.378E+02 -.686E+02 0.109E+03 0.461E+02 0.832E+02 -.153E+02 -.835E+01 -.147E+02 -.108E-02 0.113E-03 -.307E-02
-.501E+02 -.218E+01 0.637E+02 0.628E+02 0.136E+01 -.790E+02 -.127E+02 0.724E+00 0.152E+02 0.203E-02 -.189E-03 0.125E-03
-.618E+01 -.512E+02 -.741E+02 0.607E+01 0.626E+02 0.884E+02 0.120E+00 -.114E+02 -.143E+02 0.215E-03 0.156E-02 -.208E-02
-.260E+02 -.292E+02 0.429E+02 0.311E+02 0.399E+02 -.551E+02 -.518E+01 -.107E+02 0.122E+02 0.212E-04 0.444E-03 0.549E-04
-.185E+02 0.940E+02 -.737E+02 0.210E+02 -.109E+03 0.907E+02 -.249E+01 0.149E+02 -.169E+02 -.371E-02 -.662E-02 -.475E-02
0.344E+02 0.201E+02 0.465E+02 -.459E+02 -.195E+02 -.595E+02 0.115E+02 -.646E+00 0.129E+02 -.438E-02 -.216E-02 -.117E-02
0.195E+02 -.162E+02 -.778E+02 -.285E+02 0.270E+02 0.935E+02 0.890E+01 -.107E+02 -.159E+02 -.514E-04 -.456E-02 -.393E-02
-.586E+02 -.147E+02 -.530E+02 0.717E+02 0.981E+01 0.705E+02 -.132E+02 0.506E+01 -.176E+02 0.147E-03 -.534E-03 -.243E-02
-.298E+02 -.416E+02 0.102E+03 0.408E+02 0.436E+02 -.117E+03 -.109E+02 -.195E+01 0.155E+02 0.891E-03 0.194E-03 -.192E-02
-.177E+02 -.339E+02 -.562E+02 0.203E+02 0.451E+02 0.714E+02 -.259E+01 -.112E+02 -.152E+02 0.103E-02 -.120E-02 0.517E-02
-.181E+02 0.469E+02 0.747E+02 0.187E+02 -.591E+02 -.897E+02 -.712E+00 0.122E+02 0.149E+02 -.119E-02 -.100E-02 0.400E-02
0.117E+02 -.356E+02 0.654E+02 -.165E+02 0.457E+02 -.803E+02 0.487E+01 -.102E+02 0.148E+02 0.370E-03 0.243E-02 0.315E-02
-.165E+02 0.417E+02 -.565E+02 0.158E+02 -.539E+02 0.714E+02 0.749E+00 0.121E+02 -.149E+02 0.289E-04 0.132E-02 0.187E-02
0.376E+02 -.216E+02 0.727E+02 -.505E+02 0.275E+02 -.874E+02 0.128E+02 -.598E+01 0.146E+02 -.175E-02 0.269E-02 0.468E-02
0.362E+02 0.220E+02 -.546E+02 -.492E+02 -.276E+02 0.700E+02 0.130E+02 0.556E+01 -.154E+02 0.397E-03 0.814E-03 0.470E-02
-.651E+02 -.222E+01 -.817E+02 0.803E+02 0.643E+01 0.986E+02 -.151E+02 -.426E+01 -.169E+02 -.111E-02 -.126E-02 -.195E-02
-.563E+02 0.280E+02 0.777E+02 0.715E+02 -.329E+02 -.959E+02 -.153E+02 0.484E+01 0.183E+02 0.624E-04 -.252E-03 0.177E-02
0.298E+02 -.235E+02 -.631E+02 -.400E+02 0.357E+02 0.759E+02 0.103E+02 -.122E+02 -.127E+02 0.150E-02 -.263E-02 -.303E-02
-.211E+02 0.465E+02 0.610E+02 0.237E+02 -.585E+02 -.766E+02 -.260E+01 0.121E+02 0.157E+02 -.147E-02 0.367E-03 -.585E-02
-.479E+01 -.414E+02 0.716E+02 0.380E+01 0.545E+02 -.886E+02 0.104E+01 -.131E+02 0.169E+02 0.309E-03 -.170E-02 -.284E-02
0.344E+02 0.280E+02 -.100E+03 -.431E+02 -.386E+02 0.118E+03 0.863E+01 0.105E+02 -.177E+02 0.348E-04 0.244E-02 -.191E-02
0.260E+02 -.432E+02 0.455E+02 -.368E+02 0.564E+02 -.568E+02 0.108E+02 -.133E+02 0.114E+02 0.486E-03 0.148E-02 -.406E-02
0.287E+02 0.401E+02 -.695E+02 -.406E+02 -.500E+02 0.824E+02 0.119E+02 0.987E+01 -.128E+02 0.842E-03 0.104E-02 -.371E-02
-.525E+02 -.228E+02 -.693E+02 0.654E+02 0.305E+02 0.843E+02 -.129E+02 -.768E+01 -.151E+02 -.155E-02 -.249E-04 0.167E-02
-.473E+02 0.362E+02 0.555E+02 0.600E+02 -.423E+02 -.699E+02 -.126E+02 0.619E+01 0.146E+02 0.154E-02 -.289E-02 -.247E-02
-.555E+02 -.331E+02 -.407E+02 0.641E+02 0.438E+02 0.549E+02 -.863E+01 -.108E+02 -.141E+02 0.131E-02 0.628E-03 0.321E-02
-.244E+02 0.372E+02 0.633E+02 0.263E+02 -.474E+02 -.777E+02 -.196E+01 0.103E+02 0.143E+02 -.373E-03 0.117E-02 0.317E-02
0.264E+02 -.171E+02 0.700E+02 -.380E+02 0.250E+02 -.862E+02 0.115E+02 -.795E+01 0.162E+02 0.810E-03 0.183E-02 0.147E-02
0.368E+02 0.888E+01 -.678E+02 -.504E+02 -.135E+02 0.827E+02 0.135E+02 0.458E+01 -.149E+02 0.140E-03 0.113E-02 0.303E-03
0.301E+02 -.305E+02 0.445E+02 -.404E+02 0.388E+02 -.566E+02 0.102E+02 -.827E+01 0.122E+02 -.182E-02 0.612E-03 0.404E-02
0.200E+02 0.435E+02 -.486E+02 -.303E+02 -.551E+02 0.590E+02 0.102E+02 0.116E+02 -.104E+02 0.214E-02 0.148E-02 0.383E-02
-.623E+02 -.167E+02 -.745E+02 0.759E+02 0.200E+02 0.916E+02 -.137E+02 -.334E+01 -.170E+02 0.561E-03 0.135E-03 -.237E-02
-.491E+02 0.243E+02 0.757E+02 0.632E+02 -.308E+02 -.917E+02 -.140E+02 0.657E+01 0.161E+02 -.122E-04 0.519E-03 -.312E-03
-.108E+02 -.504E+02 -.801E+02 0.111E+02 0.637E+02 0.973E+02 -.381E+00 -.133E+02 -.171E+02 0.485E-03 0.108E-02 -.332E-02
-.309E+02 0.619E+02 0.714E+02 0.391E+02 -.772E+02 -.899E+02 -.816E+01 0.152E+02 0.185E+02 0.557E-04 0.140E-02 -.823E-03
-.133E+01 -.581E+02 0.685E+02 -.603E+00 0.704E+02 -.858E+02 0.198E+01 -.123E+02 0.172E+02 0.201E-03 -.170E-04 -.278E-02
-.884E+01 0.106E+02 -.585E+02 0.104E+02 -.236E+02 0.751E+02 -.160E+01 0.130E+02 -.168E+02 -.615E-03 0.312E-02 -.439E-03
0.404E+02 -.958E+02 0.555E+02 -.514E+02 0.114E+03 -.670E+02 0.110E+02 -.188E+02 0.117E+02 -.110E-02 0.172E-03 0.614E-03
0.366E+02 0.157E+02 -.555E+02 -.476E+02 -.217E+02 0.678E+02 0.109E+02 0.596E+01 -.123E+02 0.121E-02 0.178E-02 -.944E-03
-.862E+02 0.567E+02 0.537E+02 0.101E+03 -.681E+02 -.666E+02 -.146E+02 0.114E+02 0.129E+02 0.292E-03 0.105E-02 -.134E-02
-.435E+01 -.566E+01 0.122E+02 0.267E+01 0.877E+01 -.109E+02 0.164E+01 -.315E+01 -.125E+01 -.241E-02 0.832E-04 -.147E-02
-.297E+01 -.638E+01 0.932E+01 0.653E+01 0.793E+01 -.816E+01 -.350E+01 -.163E+01 -.103E+01 0.269E-03 -.617E-03 -.661E-03
0.677E+01 0.698E+01 -.139E+02 -.833E+01 -.102E+02 0.125E+02 0.153E+01 0.332E+01 0.136E+01 -.337E-03 0.391E-03 -.377E-03
-.147E+01 0.111E+02 -.141E+02 0.288E+00 -.152E+02 0.132E+02 0.103E+01 0.409E+01 0.649E+00 -.129E-03 -.702E-03 -.594E-03
0.121E+01 0.122E+02 -.197E+02 -.136E+01 -.161E+02 0.193E+02 -.627E-02 0.393E+01 0.345E+00 -.722E-03 0.444E-03 0.382E-03
-.204E+00 -.457E+00 0.148E+02 0.381E+01 0.197E+01 -.136E+02 -.353E+01 -.146E+01 -.100E+01 0.119E-02 0.101E-03 -.993E-03
0.419E+01 -.665E+01 -.117E+02 -.325E+01 0.101E+02 0.110E+02 -.899E+00 -.355E+01 0.563E+00 0.681E-03 0.928E-03 0.231E-02
-.527E+01 -.471E+01 0.138E+02 0.856E+01 0.653E+01 -.125E+02 -.328E+01 -.191E+01 -.137E+01 -.443E-03 0.633E-04 0.102E-03
-.100E+02 0.904E+01 -.184E+02 0.915E+01 -.124E+02 0.178E+02 0.584E+00 0.296E+01 0.478E+00 0.107E-02 0.166E-02 0.757E-03
0.518E+01 0.385E+02 -.498E+01 -.556E+01 -.436E+02 0.660E+01 0.485E+00 0.505E+01 -.167E+01 -.425E-03 0.836E-04 -.475E-03
0.451E+02 -.582E+01 -.709E+01 -.502E+02 0.606E+01 0.857E+01 0.508E+01 -.395E+00 -.155E+01 -.207E-03 -.266E-03 0.258E-04
0.611E+01 -.437E+02 0.391E+01 -.630E+01 0.488E+02 -.516E+01 0.371E+00 -.513E+01 0.130E+01 -.107E-03 -.174E-04 0.217E-04
0.105E+02 -.383E+02 0.883E+01 -.112E+02 0.431E+02 -.107E+02 0.909E+00 -.478E+01 0.198E+01 -.171E-04 -.278E-03 -.918E-04
0.191E+02 -.346E+02 0.135E+02 -.204E+02 0.390E+02 -.157E+02 0.149E+01 -.449E+01 0.232E+01 -.242E-03 0.206E-03 0.376E-05
0.437E+02 -.682E+01 -.637E+01 -.486E+02 0.715E+01 0.809E+01 0.496E+01 -.482E+00 -.180E+01 0.537E-03 -.589E-04 -.334E-03
-.918E+01 0.397E+02 0.108E+02 0.986E+01 -.445E+02 -.125E+02 -.826E+00 0.488E+01 0.188E+01 0.164E-03 0.514E-05 0.454E-03
0.449E+02 -.193E+01 -.309E+01 -.501E+02 0.184E+01 0.430E+01 0.517E+01 -.666E-01 -.125E+01 0.501E-03 0.870E-04 -.223E-03
0.137E+02 -.351E+02 0.104E+02 -.147E+02 0.404E+02 -.127E+02 0.106E+01 -.498E+01 0.227E+01 0.335E-03 0.847E-03 -.248E-03
-.177E+02 -.137E+01 0.371E+02 0.208E+02 0.108E+01 -.417E+02 -.308E+01 0.214E+00 0.444E+01 -.541E-03 0.355E-04 -.207E-04
0.975E+00 0.139E+02 0.349E+02 -.119E+01 -.171E+02 -.395E+02 0.218E+00 0.308E+01 0.452E+01 0.118E-03 0.549E-04 0.271E-05
-.130E+02 0.280E+01 -.374E+02 0.161E+02 -.286E+01 0.419E+02 -.302E+01 0.578E-01 -.449E+01 -.540E-04 0.108E-03 -.444E-03
-.179E+02 -.662E+01 -.357E+02 0.213E+02 0.771E+01 0.403E+02 -.324E+01 -.107E+01 -.432E+01 -.356E-04 -.253E-03 -.504E-03
-.175E+02 -.121E+02 -.339E+02 0.208E+02 0.140E+02 0.379E+02 -.323E+01 -.189E+01 -.395E+01 -.240E-03 0.995E-04 0.201E-03
0.359E+01 0.163E+02 0.365E+02 -.409E+01 -.195E+02 -.412E+02 0.478E+00 0.307E+01 0.448E+01 0.282E-03 0.368E-03 -.194E-04
0.174E+02 0.350E+01 -.346E+02 -.207E+02 -.446E+01 0.391E+02 0.324E+01 0.100E+01 -.434E+01 0.350E-04 0.235E-03 0.584E-03
-.222E+01 0.135E+02 0.389E+02 0.256E+01 -.165E+02 -.435E+02 -.315E+00 0.292E+01 0.455E+01 -.299E-03 0.444E-03 0.541E-03
-.188E+02 -.716E+01 -.369E+02 0.223E+02 0.854E+01 0.414E+02 -.328E+01 -.132E+01 -.434E+01 0.276E-03 0.334E-03 0.478E-03
-----------------------------------------------------------------------------------------------
0.198E+01 0.115E+02 -.638E+01 0.959E-13 0.394E-12 -.142E-13 -.193E+01 -.115E+02 0.631E+01 0.587E-02 -.231E-02 0.464E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43953 1.29942 0.12015 -0.018389 -0.142755 -0.060085
4.06493 1.02073 5.50358 0.008254 0.018988 0.203186
1.11510 3.87735 1.84630 0.009402 0.071310 -0.061233
3.60138 3.47335 3.64359 0.065853 0.072550 0.055624
1.66904 1.33071 7.44632 -0.037393 -0.001566 -0.031190
3.90529 0.79173 13.03674 -0.106568 0.144993 0.032561
0.99010 3.89521 9.18591 0.024011 0.083048 -0.004120
3.41725 3.45487 11.05635 0.116637 -0.028694 -0.102287
1.58683 6.35106 -0.04920 -0.011749 0.015584 0.070845
4.09280 6.01534 5.34570 -0.039282 0.089182 0.060848
0.98145 8.74504 1.85367 0.027949 0.230661 -0.006446
3.47610 8.39181 3.51652 0.040921 0.143327 0.086603
1.40969 6.38593 7.29108 -0.043183 -0.057124 0.006018
4.00998 5.91313 12.79136 0.051222 -0.082911 -0.087414
0.90240 8.76330 9.17829 -0.024549 0.112843 0.039699
3.42361 8.30935 10.94450 -0.032044 0.066406 -0.000970
1.38332 11.24437 0.03793 0.022374 -0.049117 0.018039
4.06984 10.84772 5.39779 -0.058020 -0.012455 0.068861
0.81917 13.64918 1.97903 -0.037665 -0.160978 0.086252
3.43340 13.27284 3.63067 0.044126 -0.032920 0.004583
1.42368 11.28064 7.39980 0.142891 -0.107002 0.126108
4.00088 10.76707 12.77399 0.023065 -0.127417 0.055823
1.13900 13.71840 9.35294 -0.097772 -0.099829 0.130530
3.63217 13.14655 11.04399 0.017962 0.030713 0.003153
6.42644 1.37089 0.12970 -0.064799 -0.009451 -0.068828
8.88115 1.05328 5.53454 -0.045896 -0.089713 0.028122
6.02988 3.97193 1.76644 0.124232 0.001145 0.066224
8.43566 3.50678 3.68941 0.004077 0.076942 0.045236
6.48344 1.46562 7.37692 -0.000441 0.022364 -0.040055
8.78146 0.82753 12.98341 -0.099936 0.007413 -0.224293
5.87796 3.98981 9.16035 0.052077 0.101186 0.027896
8.28266 3.53074 11.06553 0.042845 -0.052938 -0.119770
6.41233 6.42720 14.56003 -0.014170 0.105465 0.025635
8.95876 5.92019 5.53790 0.008844 0.092649 0.002044
5.83067 8.80831 1.66841 -0.023565 0.073467 0.168480
8.39723 8.35935 3.67852 -0.083201 -0.042890 0.232231
6.43503 6.38769 7.22261 -0.009998 0.051084 -0.034092
8.95062 5.92779 12.88580 -0.013810 -0.036912 -0.035303
5.90526 8.77130 9.13623 0.032120 0.033378 -0.081706
8.32282 8.32048 11.01735 -0.114900 0.016434 0.070593
6.40141 11.29063 -0.03762 0.181870 -0.074979 0.031463
8.85740 10.82331 5.53352 -0.018863 -0.134311 -0.060234
5.81888 13.70713 1.87740 -0.116361 -0.050362 0.069544
8.21234 13.29498 3.75881 0.045239 0.014373 -0.005633
6.45255 11.23415 7.33788 -0.002641 -0.126749 0.080370
8.79439 10.75999 12.82859 -0.096085 -0.016476 0.032961
5.97202 13.70782 9.18037 -0.116057 0.036413 -0.010191
8.44860 13.18631 11.02436 0.143323 -0.055476 0.068654
11.25302 1.36245 0.08260 0.009342 -0.153669 -0.123634
13.71614 0.90962 5.54220 -0.054008 -0.008672 0.005788
10.94367 3.86007 1.85514 0.132365 -0.014577 0.015349
13.38200 3.41418 3.72325 -0.052673 -0.103294 0.006793
11.34936 1.53424 7.38367 0.057273 0.104448 -0.120706
13.68509 0.87053 13.00129 -0.217976 0.003356 -0.027997
10.78228 4.01569 9.23404 0.131144 0.044582 0.002334
13.22247 3.58468 11.07484 -0.029491 -0.031693 -0.115282
11.38607 6.35808 0.03521 -0.153621 0.053705 0.001209
13.72383 5.85910 5.55231 0.030020 0.027673 0.072175
10.82804 8.82912 1.85591 -0.012637 0.019310 0.042758
13.25465 8.31437 3.69781 -0.130106 0.012367 0.198403
11.31560 6.42160 7.36266 -0.077489 0.059927 -0.064534
13.82552 5.96097 12.91125 0.017055 -0.157840 -0.156288
10.77030 8.83966 9.19482 0.113881 -0.005383 -0.114863
13.20308 8.38317 11.06207 -0.094058 0.167938 0.055198
11.14509 11.29086 -0.00668 0.246001 0.079599 -0.096655
13.70839 10.76839 5.56440 0.057191 -0.023609 0.023920
10.55899 13.66869 1.85683 -0.059400 0.064307 0.041290
13.00560 13.22018 3.74896 -0.022468 0.074650 0.031265
11.28203 11.26119 7.37067 0.127501 0.044516 -0.000023
13.75900 10.85430 12.79181 -0.210301 0.086258 0.074303
10.88813 13.73475 9.17158 -0.084110 -0.053479 0.025130
13.39458 13.26225 11.02110 0.113742 0.158770 0.053135
1.06835 0.42474 1.43572 0.081194 0.132751 -0.138002
3.85207 1.98019 4.21946 0.065143 0.001430 -0.090301
1.33125 2.84002 0.60685 -0.006145 0.114732 0.054616
3.82058 4.47000 4.91192 -0.037680 -0.064457 -0.095408
4.52745 3.75232 2.33507 -0.088881 -0.008994 -0.048098
2.08099 3.57433 3.11003 -0.085671 -0.038157 0.024063
3.17914 1.44205 6.80900 0.043556 -0.028255 -0.131735
1.73468 0.38743 8.79239 0.091007 -0.006238 -0.023911
1.22202 2.78885 8.01371 0.007685 -0.023300 -0.024628
3.78294 4.36726 12.34936 -0.028602 0.142033 0.120334
4.42903 3.61474 9.77999 -0.084405 0.041224 0.023255
1.94744 3.84100 10.49015 -0.134350 0.051452 -0.131157
2.93427 0.86958 -0.36438 0.036680 0.056141 -0.079681
0.48312 1.10051 13.52931 0.154388 0.069157 0.052760
1.40924 5.33444 1.20093 0.024453 -0.064869 0.039263
3.90724 6.88838 3.96417 -0.052461 -0.026533 0.048125
1.22605 7.80699 0.56227 0.044025 -0.136238 -0.131754
3.74223 9.34627 4.82238 -0.005197 0.044026 0.074884
4.25466 8.85161 2.15388 -0.011116 0.033093 0.067136
1.89851 8.39632 3.14848 -0.036189 -0.033058 -0.001284
0.55879 5.92159 5.98404 -0.000524 0.074431 -0.008353
1.27172 5.32790 8.51248 -0.041543 0.066546 -0.137742
3.75166 6.80784 11.46138 0.018345 -0.052209 0.083537
0.80937 7.77726 7.90456 -0.085206 -0.063541 -0.049708
3.56214 9.27302 12.26052 0.079464 0.105763 0.086386
4.37242 8.70241 9.67279 -0.105211 -0.019564 0.124619
1.91097 8.30218 10.36528 -0.038363 -0.042531 0.046183
3.10229 6.31896 14.08355 0.076011 -0.007950 0.014684
0.63822 6.03822 13.40291 0.082990 0.055157 0.012091
1.31308 10.23682 1.31146 -0.010641 -0.016137 0.074029
3.92675 11.78983 4.06615 -0.020932 0.015349 -0.002312
0.85966 12.66329 0.68698 -0.059676 0.022965 0.012721
3.70339 14.25684 4.92106 -0.020472 0.025768 -0.064479
4.23851 13.64615 2.27229 0.078258 0.048720 0.060503
1.85795 13.28475 3.19962 -0.130287 0.044247 -0.097831
0.50821 10.90902 6.10223 0.020121 0.061595 -0.023412
1.39350 10.19100 8.60221 -0.020229 0.029987 -0.017331
4.04755 11.61460 11.36599 0.005223 0.073601 -0.017194
0.96592 12.67397 8.13225 -0.110858 -0.061484 -0.123795
3.95405 14.00019 12.40767 0.033179 -0.177432 -0.137854
4.44150 13.66926 9.73773 0.137251 -0.000382 -0.026039
2.05626 13.21484 10.61411 -0.044683 0.048744 -0.048597
0.51065 10.73661 13.47134 0.242105 -0.031856 0.175197
6.08653 0.52491 1.46951 0.010543 0.014620 -0.096610
8.53531 1.98094 4.23897 0.061211 -0.081864 0.024759
6.42343 2.93314 0.57523 -0.075511 0.094234 0.069854
8.68195 4.41293 5.01432 0.031931 -0.025038 0.001013
9.43711 3.76835 2.44170 -0.076021 0.012309 -0.057673
6.96971 3.84528 3.08725 -0.107599 -0.103878 -0.048955
8.01741 1.35691 6.87705 -0.004434 0.050580 -0.062260
5.59694 1.10947 6.05198 -0.053127 -0.075411 -0.000274
6.22864 0.48120 8.63878 0.080960 -0.032655 0.068854
6.25796 2.95008 7.97267 -0.043794 0.028060 -0.068660
8.69811 4.40952 12.37027 -0.030065 0.046705 0.127345
9.33756 3.60285 9.82075 -0.117649 0.014795 0.005431
6.88033 4.06979 10.42827 -0.025238 0.076142 -0.086677
7.89299 0.90792 -0.37496 -0.026033 0.095073 0.020717
5.38944 1.16149 13.60679 0.086376 0.036326 0.029102
6.13834 5.45177 1.10859 0.019343 -0.015786 -0.006190
8.84095 6.89504 4.25553 0.091725 -0.026675 -0.013618
6.00779 7.93241 0.29955 0.035769 -0.182654 -0.128573
8.49223 9.34681 4.97732 0.070816 -0.025314 0.009983
9.30333 8.83724 2.41528 0.034610 0.005160 -0.074793
8.01726 6.24862 6.84334 -0.004531 -0.049473 -0.070364
5.66774 6.11235 5.81130 0.008124 0.041581 -0.020363
5.88443 5.43542 8.41931 0.045834 0.008958 -0.059897
8.75636 6.85495 11.56135 -0.020295 -0.027580 -0.012350
6.12852 7.88146 7.79153 0.070812 -0.000595 -0.049284
8.36845 9.27087 12.34380 0.047362 -0.048026 -0.055918
9.25819 8.77387 9.76882 -0.146353 -0.044536 0.037106
6.81514 8.30754 10.39886 0.109031 -0.053439 0.093032
7.97615 6.34217 14.12741 0.064286 0.000147 -0.061277
5.56548 6.03475 13.23756 -0.009787 0.007130 0.063317
6.27974 10.32372 1.26450 0.048170 -0.040925 0.081205
8.57916 11.80381 4.27234 -0.018732 0.063595 -0.013256
6.05678 12.77947 0.54886 0.031451 0.036905 0.036559
8.56726 14.26312 5.01930 -0.066259 0.126387 0.084092
9.05203 13.69325 2.43511 -0.080488 0.019021 0.131634
6.66328 13.32823 3.22958 -0.063369 0.016978 -0.020397
8.00281 11.19017 6.86837 -0.042489 0.046733 0.033167
5.59837 10.81847 6.00668 0.074527 0.046073 0.080756
6.21767 10.28610 8.63999 -0.023619 0.064768 0.027583
8.68679 11.63987 11.45938 0.001380 0.095699 -0.018919
6.10163 12.72700 7.89056 0.091553 0.010668 -0.086229
8.77100 14.02771 12.38062 -0.051693 -0.028856 -0.045643
9.38166 13.62395 9.76960 0.100119 -0.010311 0.025717
6.93261 13.38247 10.45471 -0.079939 -0.062136 0.034912
7.89928 11.32154 14.06700 -0.019362 -0.051309 -0.022108
5.49321 10.75269 13.44923 -0.048142 -0.020153 -0.007593
10.90668 0.45495 1.38473 0.015427 0.010954 -0.129425
13.76060 1.93690 4.27223 -0.027078 0.037898 -0.092679
11.15420 2.90382 0.55599 -0.078331 0.162059 0.055326
13.40432 4.35751 5.04492 -0.003542 0.022247 -0.038915
14.34939 3.85469 2.48619 -0.033440 -0.037390 -0.061910
11.88396 3.43959 3.10465 -0.038101 -0.006774 -0.071140
12.87160 1.43276 6.83675 0.032474 0.002738 -0.066605
10.40512 1.26476 6.07293 0.038357 -0.095644 -0.025460
11.11582 0.52073 8.63813 0.002309 0.018388 0.041945
11.17966 3.01627 8.01741 -0.101233 0.042228 -0.001729
13.58529 4.43092 12.41247 0.053316 0.230955 0.138642
14.22194 3.75846 9.79724 -0.051656 -0.002221 -0.040108
11.76651 4.06382 10.51990 -0.013541 0.005881 -0.085131
12.76964 1.00001 -0.37640 -0.026836 0.122919 -0.024794
10.30392 1.15180 13.48990 0.074125 0.017276 0.001465
11.23113 5.36266 1.31183 0.027840 -0.036138 -0.013118
13.49953 6.81310 4.25656 -0.124898 0.085170 -0.121824
10.99365 7.82672 0.59456 0.059079 -0.061440 -0.072516
13.46892 9.27448 4.99417 0.060115 -0.111135 -0.082783
14.18741 8.67143 2.41271 -0.032440 -0.051264 -0.036708
11.73627 8.44026 3.14114 0.028603 -0.003723 0.026667
12.86805 6.24494 6.90009 0.054353 -0.054193 -0.042863
10.49630 6.05103 6.01690 0.021382 -0.048281 0.094795
10.80905 5.50568 8.59791 0.063228 -0.001218 0.040968
13.57688 6.89745 11.60113 0.025685 0.047083 0.030873
11.01699 7.93994 7.86048 0.042252 -0.004234 -0.057435
13.26463 9.36380 12.36562 -0.037613 -0.034835 -0.033802
14.16305 8.88960 9.85786 -0.028052 -0.036363 0.117321
11.70571 8.37648 10.43497 0.062590 0.005038 0.132373
12.91248 6.34672 14.20233 0.060360 -0.020412 -0.039750
10.45994 5.99604 13.47433 0.071291 0.018897 0.089254
11.19085 10.29766 1.27811 -0.026980 -0.031857 0.080076
13.40424 11.75792 4.32001 -0.031059 0.054829 -0.045987
10.55456 12.71380 0.55078 -0.170816 -0.050441 -0.069062
13.00647 14.26868 4.98219 -0.120248 -0.068966 -0.037383
14.04936 13.62564 2.57937 -0.072584 0.000986 0.089777
11.53989 13.16380 3.04985 -0.038693 -0.016038 -0.059349
12.81688 11.09397 6.87640 -0.078726 -0.009697 0.134292
10.39670 10.88567 6.05315 0.046805 0.065767 0.047458
11.03601 10.36224 8.70094 -0.045241 0.037427 0.031125
13.78752 11.72406 11.38257 0.014690 -0.002009 -0.020191
11.03688 12.79277 7.86062 0.052442 -0.107238 -0.127574
13.55705 14.06204 12.43734 -0.007797 -0.053134 -0.095835
14.35838 13.96424 9.91449 0.009211 -0.067804 0.177084
11.89063 13.35577 10.40578 -0.046173 0.005180 -0.050792
10.29836 10.73664 13.44091 0.001306 -0.079815 -0.051597
0.67348 0.51291 6.12222 -0.040283 -0.029383 0.050585
3.16683 1.75743 11.65714 0.051444 -0.079482 0.129829
3.12069 6.73009 6.74620 -0.025999 0.046174 -0.034321
3.07841 11.62889 6.73973 -0.155296 0.014625 -0.232778
2.99559 11.65937 14.03659 -0.164406 0.046556 -0.027738
7.97119 1.83226 11.65249 0.077797 0.054486 0.213582
6.73609 7.99918 3.03996 0.040895 -0.056794 -0.131903
12.98453 1.85295 11.60170 0.004308 -0.086222 -0.037054
12.78469 11.74656 14.07710 -0.269701 -0.371643 -0.128818
0.57410 14.19746 6.47181 0.103033 -0.010250 -0.054339
2.11617 1.84418 11.99123 -0.016841 -0.150320 -0.072966
3.03877 7.79752 6.46551 0.183180 -0.021554 0.052711
2.87117 12.62918 6.31073 0.192318 -0.013751 0.100390
2.65695 12.58704 13.53377 0.145650 -0.099848 0.062534
6.93916 1.93942 12.03797 0.013095 -0.151910 -0.072046
6.92253 6.98647 2.63110 -0.153251 0.049621 0.124585
11.91157 1.86633 11.87215 0.005533 -0.159295 -0.041831
12.55471 12.71018 13.61934 0.036583 0.291258 -0.044888
1.30422 0.47705 5.22568 0.045813 -0.071874 -0.096088
3.13191 1.12809 10.76130 0.000432 -0.098089 -0.131628
3.74163 6.71273 7.65197 0.061417 -0.006505 0.054336
3.72561 11.82807 7.59453 0.201321 0.019280 0.240893
3.65635 12.02473 0.10640 0.062210 -0.023848 0.041540
7.88324 1.20835 10.75803 -0.022375 -0.126782 -0.180490
6.08445 7.82213 3.89954 -0.060400 0.039892 0.114918
13.05010 1.24979 10.68466 0.023529 -0.047238 -0.009290
13.42548 11.98639 0.19625 0.195529 0.065408 0.241857
-----------------------------------------------------------------------------------
total drift: 0.048750 -0.027031 -0.062949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.0571125159 eV
energy without entropy= -1773.2454041869 energy(sigma->0) = -1773.11987641
d Force = 0.7652576E-01[ 0.162E-01, 0.137E+00] d Energy = 0.7555166E-01 0.974E-03
d Force = 0.1634378E+02[ 0.166E+02, 0.161E+02] d Ewald = 0.1634433E+02-0.550E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.075552 1 .order -0.076526 -0.136844 -0.016208
(g-gl).g = 0.316E+00 g.g = 0.305E+00 gl.gl = 0.351E+00
g(Force) = 0.305E+00 g(Stress)= 0.000E+00 ortho =-0.333E-02
gamma = 0.90258
trial = 0.45325
opt step = 0.51771 (harmonic = 0.51414) maximal distance =0.01958711
next E = -1773.058262 (d E = -0.07670)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.6339533E-03 (-0.1125062E+00)
number of electron 1151.9999940 magnetization
augmentation part 79.2926547 magnetization
free energy = -0.177305647510E+04 energy without entropy= -0.177324449161E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2120505E-02 (-0.2468395E-02)
number of electron 1151.9999940 magnetization
augmentation part 79.2928294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8199
0.8199
free energy = -0.177305859560E+04 energy without entropy= -0.177324582934E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1731560E-03 (-0.1166145E-03)
number of electron 1151.9999940 magnetization
augmentation part 79.2936171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8402
0.8402 0.8402
free energy = -0.177305842245E+04 energy without entropy= -0.177324589723E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.8290727E-04 (-0.7114635E-04)
number of electron 1151.9999940 magnetization
augmentation part 79.2929757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.0661 0.9651 0.4199
free energy = -0.177305833954E+04 energy without entropy= -0.177324519828E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.5863328E-04 (-0.4173779E-04)
number of electron 1151.9999940 magnetization
augmentation part 79.2929971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0258
2.1039 0.9287 0.6586 0.4121
free energy = -0.177305828091E+04 energy without entropy= -0.177324482656E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2077228E-05 (-0.1214237E-04)
number of electron 1151.9999940 magnetization
augmentation part 79.2931750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
2.1181 0.8842 0.8842 0.4245 0.4245
free energy = -0.177305828298E+04 energy without entropy= -0.177324467339E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.4186237E-05 (-0.1547597E-05)
number of electron 1151.9999940 magnetization
augmentation part 79.2931750 magnetization
free energy = -0.177305827880E+04 energy without entropy= -0.177324454628E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7734 2 -87.8374 3 -87.7129 4 -87.6848 5 -87.3053
6 -87.4453 7 -87.4737 8 -87.1355 9 -87.6940 10 -87.2680
11 -87.6398 12 -87.6875 13 -86.9993 14 -87.6414 15 -87.4617
16 -87.7004 17 -87.2886 18 -87.3680 19 -87.7280 20 -87.8174
21 -87.1778 22 -87.3383 23 -87.6852 24 -87.7651 25 -87.7224
26 -87.7525 27 -87.7794 28 -87.6892 29 -87.6977 30 -87.3191
31 -87.6120 32 -87.1223 33 -87.6608 34 -87.5622 35 -87.2257
36 -87.1439 37 -87.6980 38 -87.6561 39 -87.7102 40 -87.7126
41 -87.7456 42 -87.6389 43 -87.8137 44 -87.7187 45 -87.7707
46 -87.6576 47 -87.8613 48 -87.7590 49 -87.6771 50 -87.0840
51 -87.6384 52 -87.5529 53 -87.6763 54 -87.3700 55 -87.5089
56 -87.1253 57 -87.6882 58 -87.5322 59 -87.5764 60 -87.6464
61 -87.5715 62 -87.6674 63 -87.6386 64 -87.6540 65 -87.1888
66 -87.5726 67 -87.5825 68 -87.5869 69 -87.6599 70 -87.2922
71 -87.8014 72 -87.7725 73 -73.6028 74 -73.6472 75 -73.6334
76 -73.5382 77 -73.6278 78 -73.5473 79 -73.4852 80 -73.5344
81 -73.4878 82 -73.4919 83 -73.5075 84 -73.3025 85 -73.5615
86 -73.7011 87 -73.5720 88 -73.4988 89 -73.5768 90 -73.6298
91 -73.5134 92 -73.5927 93 -73.3076 94 -73.2954 95 -73.5500
96 -73.2313 97 -73.5629 98 -73.6041 99 -73.4851 100 -73.6424
101 -73.5573 102 -73.5054 103 -73.4782 104 -73.5201 105 -73.8132
106 -73.6005 107 -73.7395 108 -73.5052 109 -73.3998 110 -73.4905
111 -73.4770 112 -73.6656 113 -73.7271 114 -73.7279 115 -73.5267
116 -73.6142 117 -73.6184 118 -73.6810 119 -73.5511 120 -73.5817
121 -73.5845 122 -73.5139 123 -73.6665 124 -73.6931 125 -73.5813
126 -73.4532 127 -73.4330 128 -73.3118 129 -73.4898 130 -73.7108
131 -73.6825 132 -73.3622 133 -73.4650 134 -73.4532 135 -73.4899
136 -73.6352 137 -73.4415 138 -73.5679 139 -73.5619 140 -73.5614
141 -73.5473 142 -73.5877 143 -73.6009 144 -73.5941 145 -73.5431
146 -73.5187 147 -73.5832 148 -73.7607 149 -73.6167 150 -73.5175
151 -73.6865 152 -73.5978 153 -73.5704 154 -73.5891 155 -73.5889
156 -73.7603 157 -73.4780 158 -73.6557 159 -73.7975 160 -73.5484
161 -73.5303 162 -73.5886 163 -73.3458 164 -73.5689 165 -73.3915
166 -73.5527 167 -73.4367 168 -73.3537 169 -73.5784 170 -73.6466
171 -73.5042 172 -73.4619 173 -73.4068 174 -73.3255 175 -73.5048
176 -73.6212 177 -73.5616 178 -73.4727 179 -73.5215 180 -73.5006
181 -73.6254 182 -73.4990 183 -73.5355 184 -73.4577 185 -73.5142
186 -73.6258 187 -73.5294 188 -73.5194 189 -73.4887 190 -73.5508
191 -73.6196 192 -73.5466 193 -73.5173 194 -73.5428 195 -73.4881
196 -73.2978 197 -73.5400 198 -73.5940 199 -73.4927 200 -73.5931
201 -73.5388 202 -73.5828 203 -73.5938 204 -73.5575 205 -73.6369
206 -73.7817 207 -73.5439 208 -50.8193 209 -50.8895 210 -50.8449
211 -50.8583 212 -50.9427 213 -50.8775 214 -50.7633 215 -50.9601
216 -50.7456 217 -35.0350 218 -35.1277 219 -35.0269 220 -35.1669
221 -35.2004 222 -35.1005 223 -35.0005 224 -35.1294 225 -35.0747
226 -35.0789 227 -35.1043 228 -35.0386 229 -35.1596 230 -35.0737
231 -35.1159 232 -35.0208 233 -35.0909 234 -35.0560
E-fermi : 0.2900 XC(G=0): -8.4336 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2294 2.00000
2 -19.0884 2.00000
3 -19.0613 2.00000
4 -19.0173 2.00000
5 -19.0078 2.00000
6 -18.9799 2.00000
7 -18.9642 2.00000
8 -18.9191 2.00000
9 -18.8819 2.00000
10 -18.8692 2.00000
11 -18.8653 2.00000
12 -18.8537 2.00000
13 -18.8209 2.00000
14 -18.8111 2.00000
15 -18.7996 2.00000
16 -18.7656 2.00000
17 -18.7313 2.00000
18 -18.7200 2.00000
19 -18.7130 2.00000
20 -18.6952 2.00000
21 -18.6644 2.00000
22 -18.6452 2.00000
23 -18.6360 2.00000
24 -18.6068 2.00000
25 -18.5937 2.00000
26 -18.5693 2.00000
27 -18.5265 2.00000
28 -18.4865 2.00000
29 -18.4500 2.00000
30 -18.4338 2.00000
31 -18.4114 2.00000
32 -18.3715 2.00000
33 -18.3592 2.00000
34 -18.3284 2.00000
35 -18.3206 2.00000
36 -18.2657 2.00000
37 -18.2544 2.00000
38 -18.2257 2.00000
39 -18.2097 2.00000
40 -18.1387 2.00000
41 -18.1304 2.00000
42 -18.1095 2.00000
43 -18.0592 2.00000
44 -18.0353 2.00000
45 -18.0043 2.00000
46 -17.9799 2.00000
47 -17.9461 2.00000
48 -17.9176 2.00000
49 -17.9036 2.00000
50 -17.8940 2.00000
51 -17.8477 2.00000
52 -17.8379 2.00000
53 -17.8039 2.00000
54 -17.7942 2.00000
55 -17.7893 2.00000
56 -17.7697 2.00000
57 -17.7610 2.00000
58 -17.7456 2.00000
59 -17.7307 2.00000
60 -17.7069 2.00000
61 -17.6936 2.00000
62 -17.6709 2.00000
63 -17.6461 2.00000
64 -17.6344 2.00000
65 -17.6137 2.00000
66 -17.5977 2.00000
67 -17.5578 2.00000
68 -17.4976 2.00000
69 -17.4725 2.00000
70 -17.4620 2.00000
71 -17.4280 2.00000
72 -17.4135 2.00000
73 -17.3963 2.00000
74 -17.3755 2.00000
75 -17.3682 2.00000
76 -17.3654 2.00000
77 -17.3578 2.00000
78 -17.3432 2.00000
79 -17.3397 2.00000
80 -17.3323 2.00000
81 -17.3285 2.00000
82 -17.3192 2.00000
83 -17.3144 2.00000
84 -17.3048 2.00000
85 -17.2943 2.00000
86 -17.2913 2.00000
87 -17.2884 2.00000
88 -17.2849 2.00000
89 -17.2763 2.00000
90 -17.2731 2.00000
91 -17.2680 2.00000
92 -17.2632 2.00000
93 -17.2557 2.00000
94 -17.2536 2.00000
95 -17.2496 2.00000
96 -17.2451 2.00000
97 -17.2445 2.00000
98 -17.2377 2.00000
99 -17.2353 2.00000
100 -17.2316 2.00000
101 -17.2193 2.00000
102 -17.2133 2.00000
103 -17.2038 2.00000
104 -17.2033 2.00000
105 -17.1911 2.00000
106 -17.1860 2.00000
107 -17.1825 2.00000
108 -17.1779 2.00000
109 -17.1717 2.00000
110 -17.1688 2.00000
111 -17.1660 2.00000
112 -17.1597 2.00000
113 -17.1562 2.00000
114 -17.1512 2.00000
115 -17.1464 2.00000
116 -17.1424 2.00000
117 -17.1396 2.00000
118 -17.1370 2.00000
119 -17.1362 2.00000
120 -17.1328 2.00000
121 -17.1277 2.00000
122 -17.1202 2.00000
123 -17.1196 2.00000
124 -17.1143 2.00000
125 -17.1110 2.00000
126 -17.1022 2.00000
127 -17.0968 2.00000
128 -17.0914 2.00000
129 -17.0763 2.00000
130 -17.0610 2.00000
131 -17.0491 2.00000
132 -17.0248 2.00000
133 -16.9838 2.00000
134 -16.9492 2.00000
135 -16.9167 2.00000
136 -10.5185 2.00000
137 -10.4730 2.00000
138 -10.4585 2.00000
139 -10.4144 2.00000
140 -10.3727 2.00000
141 -10.3687 2.00000
142 -10.3281 2.00000
143 -10.3214 2.00000
144 -10.3066 2.00000
145 -9.2027 2.00000
146 -8.7813 2.00000
147 -8.7341 2.00000
148 -8.6796 2.00000
149 -8.6630 2.00000
150 -8.5557 2.00000
151 -8.5170 2.00000
152 -8.4288 2.00000
153 -8.3772 2.00000
154 -8.3297 2.00000
155 -8.3254 2.00000
156 -8.3115 2.00000
157 -8.2864 2.00000
158 -8.2145 2.00000
159 -8.1783 2.00000
160 -8.1580 2.00000
161 -8.1243 2.00000
162 -8.1029 2.00000
163 -8.0545 2.00000
164 -7.9479 2.00000
165 -7.9083 2.00000
166 -7.8925 2.00000
167 -7.8522 2.00000
168 -7.8442 2.00000
169 -7.8160 2.00000
170 -7.7352 2.00000
171 -7.7108 2.00000
172 -7.6663 2.00000
173 -7.6119 2.00000
174 -7.5547 2.00000
175 -7.4800 2.00000
176 -7.2744 2.00000
177 -7.2234 2.00000
178 -7.2091 2.00000
179 -7.1989 2.00000
180 -7.1448 2.00000
181 -7.1178 2.00000
182 -7.0908 2.00000
183 -7.0525 2.00000
184 -6.9656 2.00000
185 -6.9302 2.00000
186 -6.6623 2.00000
187 -6.6258 2.00000
188 -6.5986 2.00000
189 -6.5627 2.00000
190 -6.4994 2.00000
191 -6.4744 2.00000
192 -6.4557 2.00000
193 -6.4453 2.00000
194 -6.4148 2.00000
195 -6.3961 2.00000
196 -6.3664 2.00000
197 -6.2909 2.00000
198 -6.2675 2.00000
199 -6.2418 2.00000
200 -6.2160 2.00000
201 -6.1682 2.00000
202 -6.1045 2.00000
203 -6.0841 2.00000
204 -6.0572 2.00000
205 -6.0400 2.00000
206 -6.0174 2.00000
207 -5.9749 2.00000
208 -5.9338 2.00000
209 -5.9136 2.00000
210 -5.8880 2.00000
211 -5.8004 2.00000
212 -5.7720 2.00000
213 -5.7056 2.00000
214 -5.7024 2.00000
215 -5.6587 2.00000
216 -5.6281 2.00000
217 -5.4824 2.00000
218 -5.4638 2.00000
219 -5.4498 2.00000
220 -5.3910 2.00000
221 -5.3773 2.00000
222 -5.3656 2.00000
223 -5.3602 2.00000
224 -5.3477 2.00000
225 -5.3352 2.00000
226 -5.3217 2.00000
227 -5.3028 2.00000
228 -5.2893 2.00000
229 -5.2856 2.00000
230 -5.2737 2.00000
231 -5.2585 2.00000
232 -5.2488 2.00000
233 -5.2334 2.00000
234 -5.2234 2.00000
235 -5.2175 2.00000
236 -5.2074 2.00000
237 -5.1926 2.00000
238 -5.1850 2.00000
239 -5.1674 2.00000
240 -5.1563 2.00000
241 -5.1540 2.00000
242 -5.1487 2.00000
243 -5.1366 2.00000
244 -5.1336 2.00000
245 -5.1281 2.00000
246 -5.1205 2.00000
247 -5.1020 2.00000
248 -5.0973 2.00000
249 -5.0896 2.00000
250 -5.0788 2.00000
251 -5.0723 2.00000
252 -5.0692 2.00000
253 -5.0655 2.00000
254 -5.0578 2.00000
255 -5.0391 2.00000
256 -5.0319 2.00000
257 -5.0226 2.00000
258 -5.0217 2.00000
259 -5.0090 2.00000
260 -4.9934 2.00000
261 -4.9901 2.00000
262 -4.9713 2.00000
263 -4.9653 2.00000
264 -4.9618 2.00000
265 -4.9526 2.00000
266 -4.9411 2.00000
267 -4.9384 2.00000
268 -4.9199 2.00000
269 -4.9060 2.00000
270 -4.8966 2.00000
271 -4.8822 2.00000
272 -4.8706 2.00000
273 -4.8480 2.00000
274 -4.8351 2.00000
275 -4.8280 2.00000
276 -4.8080 2.00000
277 -4.7865 2.00000
278 -4.7702 2.00000
279 -4.7413 2.00000
280 -3.7321 2.00000
281 -3.6643 2.00000
282 -3.6249 2.00000
283 -3.6022 2.00000
284 -3.5980 2.00000
285 -3.5446 2.00000
286 -3.5082 2.00000
287 -3.5044 2.00000
288 -3.4868 2.00000
289 -3.4716 2.00000
290 -3.4207 2.00000
291 -3.4061 2.00000
292 -3.3753 2.00000
293 -3.3565 2.00000
294 -3.3421 2.00000
295 -3.3036 2.00000
296 -3.2986 2.00000
297 -3.2339 2.00000
298 -3.0546 2.00000
299 -3.0433 2.00000
300 -3.0393 2.00000
301 -3.0120 2.00000
302 -2.9991 2.00000
303 -2.9843 2.00000
304 -2.9783 2.00000
305 -2.9392 2.00000
306 -2.9341 2.00000
307 -2.9249 2.00000
308 -2.9136 2.00000
309 -2.9076 2.00000
310 -2.8967 2.00000
311 -2.8915 2.00000
312 -2.8784 2.00000
313 -2.8754 2.00000
314 -2.8691 2.00000
315 -2.8570 2.00000
316 -2.8472 2.00000
317 -2.8229 2.00000
318 -2.8121 2.00000
319 -2.8012 2.00000
320 -2.7852 2.00000
321 -2.7716 2.00000
322 -2.7512 2.00000
323 -2.7384 2.00000
324 -2.7306 2.00000
325 -2.7168 2.00000
326 -2.6927 2.00000
327 -2.6858 2.00000
328 -2.6644 2.00000
329 -2.6546 2.00000
330 -2.6408 2.00000
331 -2.6266 2.00000
332 -2.6201 2.00000
333 -2.5943 2.00000
334 -2.5883 2.00000
335 -2.5734 2.00000
336 -2.5633 2.00000
337 -2.5503 2.00000
338 -2.5444 2.00000
339 -2.5221 2.00000
340 -2.5173 2.00000
341 -2.5123 2.00000
342 -2.5006 2.00000
343 -2.4869 2.00000
344 -2.4824 2.00000
345 -2.4741 2.00000
346 -2.4594 2.00000
347 -2.4532 2.00000
348 -2.4492 2.00000
349 -2.4433 2.00000
350 -2.4180 2.00000
351 -2.4054 2.00000
352 -2.3984 2.00000
353 -2.3858 2.00000
354 -2.3819 2.00000
355 -2.3674 2.00000
356 -2.3528 2.00000
357 -2.3460 2.00000
358 -2.3435 2.00000
359 -2.3193 2.00000
360 -2.3149 2.00000
361 -2.2995 2.00000
362 -2.2792 2.00000
363 -2.2743 2.00000
364 -2.2551 2.00000
365 -2.2529 2.00000
366 -2.2327 2.00000
367 -2.2132 2.00000
368 -2.2051 2.00000
369 -2.1810 2.00000
370 -2.1754 2.00000
371 -2.1552 2.00000
372 -2.1501 2.00000
373 -2.1289 2.00000
374 -2.1254 2.00000
375 -2.1132 2.00000
376 -2.1077 2.00000
377 -2.0900 2.00000
378 -2.0812 2.00000
379 -2.0762 2.00000
380 -2.0599 2.00000
381 -2.0504 2.00000
382 -2.0484 2.00000
383 -2.0333 2.00000
384 -2.0307 2.00000
385 -2.0189 2.00000
386 -2.0060 2.00000
387 -1.9993 2.00000
388 -1.9917 2.00000
389 -1.9853 2.00000
390 -1.9809 2.00000
391 -1.9602 2.00000
392 -1.9524 2.00000
393 -1.9452 2.00000
394 -1.9342 2.00000
395 -1.9188 2.00000
396 -1.9036 2.00000
397 -1.8978 2.00000
398 -1.8869 2.00000
399 -1.8837 2.00000
400 -1.8748 2.00000
401 -1.8659 2.00000
402 -1.8552 2.00000
403 -1.8439 2.00000
404 -1.8358 2.00000
405 -1.8296 2.00000
406 -1.8211 2.00000
407 -1.8151 2.00000
408 -1.7978 2.00000
409 -1.7941 2.00000
410 -1.7882 2.00000
411 -1.7732 2.00000
412 -1.7674 2.00000
413 -1.7608 2.00000
414 -1.7429 2.00000
415 -1.7327 2.00000
416 -1.7240 2.00000
417 -1.7086 2.00000
418 -1.6989 2.00000
419 -1.6931 2.00000
420 -1.6886 2.00000
421 -1.6826 2.00000
422 -1.6638 2.00000
423 -1.6603 2.00000
424 -1.6512 2.00000
425 -1.6490 2.00000
426 -1.6316 2.00000
427 -1.6142 2.00000
428 -1.6121 2.00000
429 -1.6034 2.00000
430 -1.5939 2.00000
431 -1.5864 2.00000
432 -1.5768 2.00000
433 -1.5716 2.00000
434 -1.5694 2.00000
435 -1.5667 2.00000
436 -1.5462 2.00000
437 -1.5271 2.00000
438 -1.5097 2.00000
439 -1.5043 2.00000
440 -1.4857 2.00000
441 -1.4752 2.00000
442 -1.4700 2.00000
443 -1.4484 2.00000
444 -1.4321 2.00000
445 -1.4170 2.00000
446 -1.4041 2.00000
447 -1.4009 2.00000
448 -1.3831 2.00000
449 -1.3801 2.00000
450 -1.3747 2.00000
451 -1.3643 2.00000
452 -1.3534 2.00000
453 -1.3436 2.00000
454 -1.3355 2.00000
455 -1.3184 2.00000
456 -1.3116 2.00000
457 -1.3042 2.00000
458 -1.2989 2.00000
459 -1.2910 2.00000
460 -1.2788 2.00000
461 -1.2590 2.00000
462 -1.2522 2.00000
463 -1.2387 2.00000
464 -1.2225 2.00000
465 -1.2169 2.00000
466 -1.2077 2.00000
467 -1.2022 2.00000
468 -1.1891 2.00000
469 -1.1739 2.00000
470 -1.1727 2.00000
471 -1.1457 2.00000
472 -1.1311 2.00000
473 -1.1175 2.00000
474 -1.0978 2.00000
475 -1.0873 2.00000
476 -1.0836 2.00000
477 -1.0687 2.00000
478 -1.0515 2.00000
479 -1.0394 2.00000
480 -1.0169 2.00000
481 -1.0102 2.00000
482 -0.9956 2.00000
483 -0.9809 2.00000
484 -0.9649 2.00000
485 -0.9604 2.00000
486 -0.9397 2.00000
487 -0.9327 2.00000
488 -0.9211 2.00000
489 -0.9152 2.00000
490 -0.9074 2.00000
491 -0.8881 2.00000
492 -0.8793 2.00000
493 -0.8775 2.00000
494 -0.8632 2.00000
495 -0.8533 2.00000
496 -0.8379 2.00000
497 -0.8264 2.00000
498 -0.8140 2.00000
499 -0.8120 2.00000
500 -0.8094 2.00000
501 -0.7932 2.00000
502 -0.7805 2.00000
503 -0.7755 2.00000
504 -0.7637 2.00000
505 -0.7475 2.00000
506 -0.7366 2.00000
507 -0.7345 2.00000
508 -0.7252 2.00000
509 -0.7153 2.00000
510 -0.7118 2.00000
511 -0.7036 2.00000
512 -0.6984 2.00000
513 -0.6901 2.00000
514 -0.6787 2.00000
515 -0.6649 2.00000
516 -0.6592 2.00000
517 -0.6469 2.00000
518 -0.6295 2.00000
519 -0.6278 2.00000
520 -0.6048 2.00000
521 -0.5987 2.00000
522 -0.5942 2.00000
523 -0.5785 2.00000
524 -0.5719 2.00000
525 -0.5691 2.00000
526 -0.5593 2.00000
527 -0.5349 2.00000
528 -0.5303 2.00000
529 -0.5228 2.00000
530 -0.5106 2.00000
531 -0.4949 2.00000
532 -0.4883 2.00000
533 -0.4743 2.00000
534 -0.4467 2.00000
535 -0.4373 2.00000
536 -0.4303 2.00000
537 -0.4217 2.00001
538 -0.4196 2.00001
539 -0.4034 2.00001
540 -0.3873 2.00002
541 -0.3793 2.00002
542 -0.3747 2.00003
543 -0.3624 2.00004
544 -0.3501 2.00006
545 -0.3352 2.00009
546 -0.3278 2.00011
547 -0.3220 2.00013
548 -0.3073 2.00020
549 -0.2948 2.00028
550 -0.2898 2.00033
551 -0.2763 2.00046
552 -0.2585 2.00073
553 -0.2513 2.00088
554 -0.2355 2.00129
555 -0.2325 2.00138
556 -0.2191 2.00189
557 -0.2028 2.00271
558 -0.1755 2.00484
559 -0.1679 2.00563
560 -0.1334 2.01076
561 -0.1113 2.01565
562 -0.1099 2.01601
563 -0.0909 2.02149
564 -0.0822 2.02438
565 -0.0700 2.02886
566 -0.0320 2.04518
567 -0.0202 2.05067
568 0.0235 2.06785
569 0.0373 2.07047
570 0.0873 2.05293
571 0.0929 2.04715
572 0.1028 2.03427
573 0.1253 1.99170
574 0.1443 1.93896
575 0.1667 1.85475
576 0.1958 1.70776
577 5.6887 0.00000
578 6.6715 0.00000
579 6.7078 0.00000
580 6.7403 0.00000
581 6.7567 0.00000
582 6.8291 0.00000
583 6.8721 0.00000
584 7.3231 0.00000
585 7.3843 0.00000
586 7.4222 0.00000
587 7.4560 0.00000
588 7.4690 0.00000
589 7.4743 0.00000
590 7.5036 0.00000
591 7.5145 0.00000
592 7.5460 0.00000
593 7.5730 0.00000
594 7.6170 0.00000
595 7.6381 0.00000
596 7.9294 0.00000
597 7.9582 0.00000
598 7.9823 0.00000
599 8.0158 0.00000
600 8.0513 0.00000
601 8.0635 0.00000
602 8.0831 0.00000
603 8.1310 0.00000
604 8.1596 0.00000
605 8.1837 0.00000
606 8.2390 0.00000
607 8.2440 0.00000
608 8.2798 0.00000
609 8.3250 0.00000
610 8.3440 0.00000
611 8.3586 0.00000
612 8.3991 0.00000
613 8.4238 0.00000
614 8.4409 0.00000
615 8.4601 0.00000
616 8.4653 0.00000
617 8.4923 0.00000
618 8.5389 0.00000
619 8.5759 0.00000
620 8.5975 0.00000
621 8.6150 0.00000
622 8.6486 0.00000
623 8.6589 0.00000
624 8.6733 0.00000
625 8.6901 0.00000
626 8.7183 0.00000
627 8.7436 0.00000
628 8.7557 0.00000
629 8.7693 0.00000
630 8.7797 0.00000
631 8.7956 0.00000
632 8.8158 0.00000
633 8.8497 0.00000
634 8.8883 0.00000
635 8.9191 0.00000
636 8.9293 0.00000
637 8.9437 0.00000
638 8.9645 0.00000
639 8.9989 0.00000
640 9.0068 0.00000
641 9.0232 0.00000
642 9.0270 0.00000
643 9.0591 0.00000
644 9.0693 0.00000
645 9.0755 0.00000
646 9.1050 0.00000
647 9.1116 0.00000
648 9.1289 0.00000
649 9.1357 0.00000
650 9.1525 0.00000
651 9.1963 0.00000
652 9.2014 0.00000
653 9.2197 0.00000
654 9.2209 0.00000
655 9.2403 0.00000
656 9.2519 0.00000
657 9.2717 0.00000
658 9.2898 0.00000
659 9.3079 0.00000
660 9.3220 0.00000
661 9.3295 0.00000
662 9.3537 0.00000
663 9.3567 0.00000
664 9.3702 0.00000
665 9.3749 0.00000
666 9.4096 0.00000
667 9.4178 0.00000
668 9.4309 0.00000
669 9.4417 0.00000
670 9.4548 0.00000
671 9.4740 0.00000
672 9.4874 0.00000
673 9.5146 0.00000
674 9.5221 0.00000
675 9.5379 0.00000
676 9.5424 0.00000
677 9.5558 0.00000
678 9.5688 0.00000
679 9.5989 0.00000
680 9.6032 0.00000
681 9.6085 0.00000
682 9.6211 0.00000
683 9.6294 0.00000
684 9.6505 0.00000
685 9.6623 0.00000
686 9.6766 0.00000
687 9.6922 0.00000
688 9.7116 0.00000
689 9.7155 0.00000
690 9.7250 0.00000
691 9.7357 0.00000
692 9.7452 0.00000
693 9.7560 0.00000
694 9.7609 0.00000
695 9.7875 0.00000
696 9.8207 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.907 26.382 0.001 -0.002 -0.000 0.002 -0.004 -0.001
26.382 36.817 0.001 -0.003 -0.001 0.003 -0.005 -0.001
0.001 0.001 4.237 -0.000 0.000 7.899 -0.000 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.000 7.899 -0.000
-0.000 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
0.002 0.003 7.899 -0.000 0.000 14.738 -0.001 0.001
-0.004 -0.005 -0.000 7.899 -0.000 -0.001 14.738 -0.000
-0.001 -0.001 0.000 -0.000 7.898 0.001 -0.000 14.736
total augmentation occupancy for first ion, spin component: 1
13.154 -6.957 0.166 0.210 0.144 -0.064 -0.084 -0.057
-6.957 3.811 -0.110 -0.119 -0.090 0.039 0.047 0.034
0.166 -0.110 6.030 0.070 -0.313 -1.985 -0.024 0.121
0.210 -0.119 0.070 6.406 -0.118 -0.024 -2.138 0.041
0.144 -0.090 -0.313 -0.118 5.716 0.121 0.041 -1.864
-0.064 0.039 -1.985 -0.024 0.121 0.673 0.009 -0.046
-0.084 0.047 -0.024 -2.138 0.041 0.009 0.733 -0.015
-0.057 0.034 0.121 0.041 -1.864 -0.046 -0.015 0.628
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13828.29314-13485.27374-11115.46209 161.76832 351.29371 167.38616
Hartree 9397.33773 9515.34629 10054.04024 78.37924 168.90442 66.95496
E(xc) -5309.06024 -5308.39795 -5305.56610 0.14165 0.33362 0.15013
Local -12394.45786-12814.28661-15511.41382 -236.19770 -494.61258 -218.71839
n-local -1145.47669 -1146.93711 -1058.02217 2.28452 3.23241 1.87901
augment 587.59725 586.27655 566.60166 -0.46064 -1.71361 -1.02820
Kinetic 21254.92099 21208.97803 20842.65020 -4.10412 -40.64033 -22.57820
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7859638 -15.6485315 -98.5260696 1.8112809 -13.2023573 -5.9545341
in kB -4.4071429 -7.8494877 -49.4218366 0.9085598 -6.6224579 -2.9868644
external PRESSURE = -20.5594890 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.355E+00 -.187E+02 0.125E+02 -.666E-01 0.185E+02 -.114E+02 -.302E+00 -.134E-01 -.109E+01 -.318E-03 0.622E-02 0.324E-02
0.905E+01 -.263E+01 -.579E+01 -.927E+01 0.440E+01 0.608E+01 0.230E+00 -.175E+01 -.364E-01 0.167E-02 0.551E-03 -.454E-02
0.902E+01 -.638E+00 0.701E+01 -.834E+01 0.840E+00 -.622E+01 -.689E+00 -.127E+00 -.843E+00 0.622E-04 0.215E-02 -.226E-02
0.830E+01 -.336E+01 -.923E+01 -.916E+01 0.326E+01 0.921E+01 0.919E+00 0.186E+00 0.102E+00 -.624E-03 -.705E-03 -.528E-02
0.414E+02 -.912E+01 0.419E+02 -.433E+02 0.682E+01 -.445E+02 0.194E+01 0.230E+01 0.256E+01 0.877E-03 0.155E-03 -.203E-02
0.572E+01 -.531E+02 0.401E+02 -.812E+01 0.556E+02 -.435E+02 0.230E+01 -.226E+01 0.339E+01 0.825E-03 0.213E-02 0.327E-02
0.755E+01 0.144E+02 0.119E+02 -.661E+01 -.130E+02 -.108E+02 -.923E+00 -.132E+01 -.114E+01 -.622E-03 -.413E-03 0.162E-02
-.136E+02 0.520E+02 -.213E+02 0.114E+02 -.558E+02 0.227E+02 0.230E+01 0.370E+01 -.162E+01 0.582E-03 0.180E-02 0.471E-02
-.449E+01 0.695E+01 0.204E+00 0.333E+01 -.687E+01 -.456E+00 0.115E+01 -.411E-01 0.344E+00 -.131E-02 -.295E-02 0.144E-02
0.557E+02 0.259E+01 -.473E+02 -.571E+02 -.103E+01 0.500E+02 0.131E+01 -.148E+01 -.262E+01 -.382E-04 -.250E-02 -.443E-02
0.127E+02 0.109E+01 0.184E+01 -.119E+02 -.770E+00 -.177E+01 -.754E+00 -.227E-01 -.539E-01 -.843E-03 -.615E-02 -.224E-02
0.863E+01 -.454E+01 -.720E+01 -.929E+01 0.368E+01 0.645E+01 0.725E+00 0.101E+01 0.850E+00 -.236E-02 -.248E-02 -.293E-02
-.628E+02 0.102E+02 0.255E+02 0.658E+02 -.959E+01 -.264E+02 -.299E+01 -.696E+00 0.965E+00 0.225E-03 0.213E-03 -.176E-02
0.132E+02 0.121E+02 -.418E+01 -.123E+02 -.127E+02 0.350E+01 -.834E+00 0.551E+00 0.549E+00 -.150E-02 0.445E-03 0.536E-02
-.233E+01 0.337E+01 0.642E+00 0.261E+01 -.335E+01 -.157E+01 -.308E+00 0.955E-01 0.972E+00 0.718E-04 -.347E-03 0.247E-02
0.913E+01 -.565E+01 -.315E+01 -.959E+01 0.450E+01 0.295E+01 0.420E+00 0.124E+01 0.180E+00 0.767E-03 -.168E-02 0.300E-02
-.415E+02 0.135E+02 0.211E+02 0.459E+02 -.127E+02 -.223E+02 -.444E+01 -.909E+00 0.119E+01 0.150E-03 -.265E-02 0.190E-02
0.417E+02 0.700E+01 -.422E+02 -.442E+02 -.400E+01 0.448E+02 0.240E+01 -.302E+01 -.258E+01 0.129E-02 0.639E-03 0.620E-04
-.762E+01 0.739E+01 -.116E+02 0.614E+01 -.648E+01 0.105E+02 0.145E+01 -.110E+01 0.120E+01 0.101E-02 0.317E-02 0.547E-03
0.242E+02 -.413E+01 -.130E+02 -.227E+02 0.259E+01 0.111E+02 -.147E+01 0.147E+01 0.194E+01 0.110E-02 0.335E-02 -.519E-03
-.434E+02 0.805E+01 0.275E+02 0.483E+02 -.757E+01 -.285E+02 -.482E+01 -.603E+00 0.119E+01 0.743E-03 -.625E-04 -.796E-03
0.461E+02 0.900E+01 -.428E+02 -.478E+02 -.563E+01 0.447E+02 0.177E+01 -.350E+01 -.187E+01 0.972E-03 -.309E-02 -.502E-03
-.422E+00 -.665E+01 -.836E+00 -.428E+00 0.717E+01 -.257E+00 0.741E+00 -.628E+00 0.125E+01 0.905E-03 0.954E-04 -.305E-03
0.955E+01 -.800E+01 -.472E+01 -.865E+01 0.648E+01 0.389E+01 -.882E+00 0.154E+01 0.872E+00 0.202E-02 -.711E-04 -.157E-02
0.682E+01 -.238E+02 0.172E+02 -.577E+01 0.229E+02 -.161E+02 -.110E+01 0.839E+00 -.121E+01 -.740E-03 0.359E-02 0.330E-02
-.145E+02 -.107E+00 0.425E+01 0.135E+02 0.555E+00 -.307E+01 0.991E+00 -.559E+00 -.112E+01 -.101E-02 0.213E-03 -.252E-02
0.403E+01 0.137E+01 0.150E+02 -.409E+01 -.166E+01 -.143E+02 0.202E+00 0.307E+00 -.648E+00 -.126E-02 -.352E-03 -.368E-03
-.290E+01 0.577E+01 0.472E+01 0.283E+01 -.521E+01 -.452E+01 0.806E-01 -.466E+00 -.136E+00 0.273E-04 -.159E-02 -.386E-02
0.107E+02 -.104E+02 -.399E+01 -.928E+01 0.104E+02 0.433E+01 -.143E+01 0.101E+00 -.387E+00 0.807E-03 -.219E-02 -.238E-02
0.147E+00 -.534E+02 0.532E+02 -.290E+01 0.551E+02 -.554E+02 0.264E+01 -.170E+01 0.195E+01 0.727E-03 0.160E-02 0.202E-02
0.124E+02 0.745E+01 -.273E+01 -.118E+02 -.749E+01 0.354E+01 -.590E+00 0.150E+00 -.788E+00 0.342E-03 -.104E-03 0.233E-03
-.520E+01 0.585E+02 -.255E+02 0.393E+01 -.624E+02 0.266E+02 0.131E+01 0.388E+01 -.128E+01 0.856E-03 0.141E-02 0.350E-02
-.738E+01 0.542E+01 -.498E+01 0.678E+01 -.525E+01 0.391E+01 0.587E+00 -.335E-01 0.111E+01 -.224E-03 -.324E-02 -.233E-03
0.912E+01 0.607E+01 -.479E+01 -.725E+01 -.575E+01 0.344E+01 -.185E+01 -.201E+00 0.135E+01 0.349E-03 -.218E-02 -.230E-02
-.251E+02 0.548E+01 -.390E+02 0.275E+02 -.773E+01 0.420E+02 -.240E+01 0.235E+01 -.287E+01 -.710E-03 -.256E-02 -.219E-02
0.443E+02 -.120E+02 0.260E+02 -.486E+02 0.103E+02 -.274E+02 0.420E+01 0.168E+01 0.169E+01 0.123E-02 -.796E-03 -.205E-02
-.551E+01 0.113E+02 -.391E+01 0.435E+01 -.111E+02 0.331E+01 0.115E+01 -.158E+00 0.555E+00 0.590E-03 0.569E-03 0.922E-04
-.746E+01 0.110E+02 -.752E+01 0.741E+01 -.117E+02 0.729E+01 0.462E-01 0.676E+00 0.181E+00 0.114E-02 0.112E-02 0.336E-02
0.903E+01 0.159E+01 -.490E+00 -.880E+01 -.142E+01 0.362E+00 -.211E+00 -.123E+00 0.329E-01 0.176E-02 0.118E-02 0.183E-02
0.174E+01 0.627E+01 -.187E+01 -.127E+01 -.647E+01 0.186E+01 -.594E+00 0.226E+00 0.883E-01 0.405E-03 -.885E-03 0.144E-02
0.577E+01 -.464E+01 -.411E+01 -.515E+01 0.297E+01 0.400E+01 -.413E+00 0.159E+01 0.121E+00 0.770E-04 -.648E-03 0.143E-03
-.676E+01 0.411E+01 0.810E+01 0.623E+01 -.438E+01 -.787E+01 0.533E+00 0.113E+00 -.302E+00 -.136E-03 0.209E-02 0.159E-02
-.599E+01 0.103E+02 0.886E+00 0.452E+01 -.835E+01 -.578E+00 0.136E+01 -.196E+01 -.240E+00 -.303E-03 0.290E-02 0.171E-02
0.138E+02 -.403E-01 -.134E+02 -.118E+02 -.281E+00 0.122E+02 -.196E+01 0.321E+00 0.123E+01 -.770E-03 0.244E-02 0.185E-02
0.114E+02 -.224E+01 0.343E+01 -.104E+02 0.180E+01 -.341E+01 -.980E+00 0.298E+00 0.545E-01 0.140E-02 0.161E-02 0.133E-02
-.983E+01 0.688E+01 -.692E+00 0.991E+01 -.718E+01 0.871E+00 -.181E+00 0.287E+00 -.126E+00 -.150E-03 -.260E-02 -.177E-02
-.562E+01 -.433E+01 -.199E+01 0.492E+01 0.528E+01 0.161E+01 0.573E+00 -.884E+00 0.370E+00 0.168E-02 -.145E-02 -.133E-02
0.151E+01 -.108E+02 0.153E+01 -.297E+00 0.105E+02 -.108E+01 -.105E+01 0.179E+00 -.368E+00 -.100E-02 -.103E-02 -.203E-02
-.271E+01 -.151E+02 0.131E+02 0.353E+01 0.153E+02 -.124E+02 -.789E+00 -.431E+00 -.894E+00 -.297E-03 0.557E-02 0.217E-02
-.592E+02 -.571E+01 -.228E+02 0.630E+02 0.451E+01 0.243E+02 -.384E+01 0.119E+01 -.148E+01 -.502E-03 0.146E-02 -.312E-02
-.316E+01 -.645E+01 0.987E+01 0.352E+01 0.601E+01 -.938E+01 -.205E+00 0.427E+00 -.470E+00 0.600E-03 0.166E-02 -.143E-02
-.160E+02 0.365E+01 0.197E+01 0.152E+02 -.405E+01 -.129E+01 0.740E+00 0.270E+00 -.653E+00 0.624E-03 0.160E-02 -.597E-02
-.670E+00 -.332E+01 -.497E+01 0.249E+01 0.371E+01 0.504E+01 -.174E+01 -.265E+00 -.187E+00 -.199E-02 -.140E-02 -.188E-02
-.357E+01 -.608E+02 0.452E+02 0.116E+01 0.621E+02 -.474E+02 0.217E+01 -.125E+01 0.216E+01 0.123E-02 0.370E-02 0.355E-02
0.878E+00 0.145E+02 -.461E+01 -.576E+00 -.142E+02 0.555E+01 -.164E+00 -.229E+00 -.954E+00 -.535E-03 0.462E-03 0.930E-03
-.187E+02 0.557E+02 -.213E+02 0.170E+02 -.594E+02 0.225E+02 0.163E+01 0.369E+01 -.129E+01 0.113E-03 0.241E-02 0.511E-02
-.772E+01 0.644E+01 -.147E+01 0.725E+01 -.601E+01 0.133E+01 0.299E+00 -.379E+00 0.155E+00 0.166E-02 -.210E-02 0.512E-03
-.751E+01 0.674E+01 -.357E+01 0.931E+01 -.754E+01 0.283E+01 -.176E+01 0.822E+00 0.835E+00 -.807E-03 -.732E-03 -.548E-02
-.978E+00 -.114E-01 0.727E+01 0.100E+01 0.118E+00 -.706E+01 -.554E-01 -.612E-01 -.158E+00 0.181E-02 -.461E-02 -.185E-02
-.118E+02 0.270E+01 0.600E+01 0.111E+02 -.288E+01 -.577E+01 0.530E+00 0.182E+00 0.785E-02 -.952E-05 -.249E-02 -.420E-02
-.239E+02 0.367E+00 -.862E+01 0.222E+02 -.103E+01 0.772E+01 0.157E+01 0.725E+00 0.819E+00 -.442E-03 0.838E-03 -.225E-03
-.129E+01 0.587E+01 -.316E+01 0.192E+01 -.682E+01 0.319E+01 -.622E+00 0.751E+00 -.203E+00 0.740E-03 0.504E-03 0.584E-02
-.280E+01 0.680E+00 -.320E+01 0.307E+01 -.422E+00 0.334E+01 -.141E+00 -.257E+00 -.276E+00 -.145E-02 0.624E-03 0.186E-02
-.334E+01 0.865E+01 -.102E+02 0.362E+01 -.802E+01 0.984E+01 -.380E+00 -.431E+00 0.429E+00 -.135E-02 -.331E-02 0.320E-02
-.504E+02 0.131E+02 0.193E+02 0.551E+02 -.114E+02 -.206E+02 -.437E+01 -.153E+01 0.115E+01 -.155E-02 -.244E-02 0.110E-02
-.187E+02 0.347E+01 0.602E+01 0.183E+02 -.324E+01 -.555E+01 0.450E+00 -.256E+00 -.461E+00 -.143E-02 -.443E-03 -.408E-03
-.167E+02 -.286E+01 -.192E+01 0.155E+02 0.274E+01 0.156E+01 0.110E+01 0.190E+00 0.400E+00 -.883E-03 0.227E-02 0.132E-02
0.191E+01 0.681E+00 -.453E+01 -.623E+00 0.104E+00 0.485E+01 -.131E+01 -.713E+00 -.279E+00 -.581E-03 0.115E-02 -.565E-04
-.924E+00 -.679E+01 -.825E+00 0.198E+01 0.662E+01 0.999E+00 -.917E+00 0.220E+00 -.190E+00 -.173E-02 0.176E-03 0.348E-03
0.259E+02 -.201E+01 -.344E+02 -.278E+02 0.371E+01 0.380E+02 0.165E+01 -.162E+01 -.347E+01 0.464E-03 -.413E-02 0.147E-03
-.824E+01 -.116E+02 -.851E+01 0.751E+01 0.116E+02 0.742E+01 0.643E+00 -.349E-01 0.114E+01 -.196E-02 -.854E-03 -.158E-02
0.975E+01 0.383E+01 0.779E+01 -.828E+01 -.337E+01 -.748E+01 -.134E+01 -.330E+00 -.235E+00 -.152E-02 0.611E-03 -.101E-02
0.126E+02 -.671E+02 -.688E+02 -.154E+02 0.810E+02 0.848E+02 0.288E+01 -.137E+02 -.162E+02 0.176E-03 0.736E-02 0.204E-02
0.132E+02 0.252E+02 0.521E+02 -.126E+02 -.364E+02 -.673E+02 -.550E+00 0.112E+02 0.151E+02 0.165E-02 0.148E-02 -.605E-02
-.588E+01 -.514E+02 0.806E+02 0.799E+01 0.631E+02 -.958E+02 -.212E+01 -.116E+02 0.152E+02 0.839E-03 0.813E-02 0.180E-02
0.379E+02 0.336E+02 -.104E+03 -.389E+02 -.448E+02 0.121E+03 0.933E+00 0.111E+02 -.174E+02 -.459E-03 -.316E-02 -.865E-02
0.592E+02 -.190E+01 0.757E+02 -.719E+02 0.317E+01 -.906E+02 0.126E+02 -.128E+01 0.149E+02 -.338E-02 -.304E-03 -.311E-02
0.532E+02 0.137E+02 -.778E+02 -.656E+02 -.178E+02 0.931E+02 0.123E+02 0.404E+01 -.154E+02 0.578E-03 -.274E-04 -.705E-02
-.587E+01 -.668E+02 -.571E+02 0.176E+02 0.777E+02 0.712E+02 -.116E+02 -.110E+02 -.143E+02 0.166E-02 0.163E-02 -.688E-02
-.335E+02 -.667E+02 -.404E+02 0.468E+02 0.779E+02 0.541E+02 -.132E+02 -.112E+02 -.138E+02 0.383E-02 -.181E-02 -.229E-03
0.258E+02 -.248E+02 0.775E+02 -.302E+02 0.323E+02 -.901E+02 0.444E+01 -.753E+01 0.126E+02 -.574E-03 -.581E-03 -.365E-02
-.182E+01 0.941E+02 -.763E+02 0.471E+01 -.108E+03 0.934E+02 -.290E+01 0.140E+02 -.170E+02 -.261E-02 0.129E-02 0.895E-02
0.485E+02 0.361E+02 0.425E+02 -.592E+02 -.410E+02 -.549E+02 0.106E+02 0.495E+01 0.125E+02 0.244E-02 0.237E-02 0.113E-02
0.383E+02 -.115E+02 -.708E+02 -.487E+02 0.185E+02 0.866E+02 0.102E+02 -.700E+01 -.159E+02 0.911E-03 0.369E-02 0.611E-02
-.420E+02 -.720E+01 -.442E+02 0.539E+02 0.331E-01 0.603E+02 -.119E+02 0.722E+01 -.162E+02 0.972E-03 0.653E-02 0.390E-02
-.270E+02 -.379E+02 0.901E+02 0.386E+02 0.382E+02 -.105E+03 -.114E+02 -.230E+00 0.149E+02 -.278E-02 0.674E-02 0.217E-02
-.562E+01 -.233E+02 -.511E+02 0.783E+01 0.330E+02 0.640E+02 -.219E+01 -.982E+01 -.128E+02 -.263E-02 -.128E-02 -.226E-02
0.159E+02 0.643E+02 0.558E+02 -.113E+02 -.785E+02 -.732E+02 -.471E+01 0.142E+02 0.175E+02 -.318E-02 -.460E-02 -.636E-02
0.164E+02 -.397E+02 0.663E+02 -.187E+02 0.508E+02 -.812E+02 0.238E+01 -.113E+02 0.147E+02 -.136E-02 -.841E-02 0.225E-02
0.304E+02 0.193E+02 -.830E+02 -.314E+02 -.296E+02 0.970E+02 0.959E+00 0.104E+02 -.140E+02 0.111E-02 0.139E-02 -.105E-03
0.463E+02 -.437E+02 0.771E+02 -.604E+02 0.535E+02 -.948E+02 0.141E+02 -.974E+01 0.177E+02 -.220E-02 -.510E-02 -.234E-02
0.586E+02 0.310E+02 -.931E+02 -.728E+02 -.380E+02 0.112E+03 0.141E+02 0.687E+01 -.190E+02 -.294E-02 -.411E-02 -.336E-02
-.995E+02 0.474E+02 0.728E+02 0.115E+03 -.554E+02 -.901E+02 -.155E+02 0.809E+01 0.174E+02 -.792E-03 0.167E-03 -.106E-01
-.291E+02 -.187E+02 -.233E+02 0.325E+02 0.281E+02 0.346E+02 -.346E+01 -.938E+01 -.113E+02 -.129E-02 0.158E-02 -.195E-02
0.782E+01 0.553E+02 0.706E+02 -.645E+01 -.683E+02 -.874E+02 -.134E+01 0.129E+02 0.170E+02 -.163E-02 0.180E-02 0.624E-02
0.335E+02 -.186E+02 0.702E+02 -.472E+02 0.252E+02 -.849E+02 0.136E+02 -.672E+01 0.146E+02 -.131E-02 0.124E-02 0.313E-02
0.492E+02 0.240E+02 -.899E+02 -.553E+02 -.344E+02 0.106E+03 0.616E+01 0.106E+02 -.160E+02 0.119E-02 -.647E-02 0.347E-02
0.608E+02 -.238E+02 0.702E+02 -.736E+02 0.305E+02 -.848E+02 0.127E+02 -.665E+01 0.147E+02 0.284E-02 -.126E-02 0.360E-02
0.437E+02 0.421E+02 -.592E+02 -.548E+02 -.518E+02 0.718E+02 0.110E+02 0.967E+01 -.125E+02 0.117E-02 -.142E-02 0.599E-02
-.300E+02 -.159E+02 -.636E+02 0.427E+02 0.236E+02 0.777E+02 -.126E+02 -.764E+01 -.141E+02 -.494E-02 -.376E-02 0.602E-02
-.424E+02 0.304E+02 0.686E+02 0.550E+02 -.356E+02 -.852E+02 -.126E+02 0.523E+01 0.166E+02 0.125E-03 -.826E-03 0.809E-02
-.223E+02 -.428E+02 -.450E+02 0.278E+02 0.536E+02 0.598E+02 -.552E+01 -.108E+02 -.147E+02 -.510E-03 -.552E-02 -.336E-03
-.495E+01 0.652E+02 0.510E+02 0.123E+02 -.775E+02 -.685E+02 -.739E+01 0.124E+02 0.175E+02 0.214E-02 0.212E-02 0.856E-03
0.282E+02 -.101E+02 0.580E+02 -.369E+02 0.175E+02 -.717E+02 0.861E+01 -.735E+01 0.137E+02 0.971E-03 -.434E-03 0.247E-02
0.182E+02 0.254E+02 -.654E+02 -.193E+02 -.358E+02 0.787E+02 0.113E+01 0.103E+02 -.134E+02 0.221E-02 0.467E-02 -.226E-02
0.715E+02 -.273E+02 0.779E+02 -.869E+02 0.339E+02 -.979E+02 0.154E+02 -.661E+01 0.200E+02 -.871E-03 0.603E-02 0.172E-02
0.539E+02 0.355E+02 -.768E+02 -.656E+02 -.426E+02 0.919E+02 0.115E+02 0.715E+01 -.152E+02 0.384E-02 0.307E-02 0.540E-03
-.835E+02 0.210E+02 0.701E+02 0.972E+02 -.257E+02 -.850E+02 -.137E+02 0.479E+01 0.149E+02 -.274E-02 0.126E-02 -.201E-02
-.539E+02 -.325E+02 -.294E+02 0.638E+02 0.405E+02 0.420E+02 -.990E+01 -.802E+01 -.127E+02 0.512E-03 -.160E-02 0.124E-02
-.209E+02 0.638E+02 0.760E+02 0.302E+02 -.793E+02 -.961E+02 -.923E+01 0.157E+02 0.200E+02 0.397E-02 -.265E-02 -.141E-02
0.473E+02 -.125E+02 0.567E+02 -.599E+02 0.173E+02 -.671E+02 0.125E+02 -.483E+01 0.103E+02 -.553E-03 0.342E-03 0.941E-03
-.298E+02 0.760E+00 -.535E+02 0.377E+02 -.128E+02 0.677E+02 -.787E+01 0.119E+02 -.144E+02 0.227E-02 0.331E-02 0.822E-03
0.490E+02 -.521E+02 0.632E+02 -.634E+02 0.621E+02 -.789E+02 0.146E+02 -.100E+02 0.157E+02 0.168E-02 -.892E-03 -.100E-02
0.603E+02 0.370E+02 -.731E+02 -.737E+02 -.458E+02 0.892E+02 0.134E+02 0.889E+01 -.162E+02 0.430E-02 -.112E-02 -.413E-04
-.518E+02 0.629E+02 0.456E+02 0.644E+02 -.750E+02 -.571E+02 -.123E+02 0.120E+02 0.117E+02 -.143E-02 -.673E-02 0.204E-02
0.112E+02 -.761E+02 -.757E+02 -.127E+02 0.908E+02 0.952E+02 0.158E+01 -.147E+02 -.196E+02 -.445E-04 0.755E-02 0.227E-02
0.147E+02 0.382E+02 0.667E+02 -.198E+02 -.513E+02 -.819E+02 0.523E+01 0.130E+02 0.152E+02 0.281E-03 -.622E-03 -.496E-02
-.278E+02 -.503E+02 0.857E+02 0.359E+02 0.616E+02 -.101E+03 -.813E+01 -.113E+02 0.154E+02 -.221E-02 0.382E-02 0.219E-02
-.153E+01 0.525E+02 -.699E+02 0.738E+00 -.655E+02 0.864E+02 0.818E+00 0.130E+02 -.165E+02 -.556E-03 -.305E-02 -.461E-02
0.334E+02 -.183E+02 0.725E+02 -.444E+02 0.221E+02 -.863E+02 0.110E+02 -.377E+01 0.137E+02 0.138E-02 0.224E-02 -.418E-02
0.405E+02 -.124E+02 -.552E+02 -.521E+02 0.171E+02 0.701E+02 0.114E+02 -.474E+01 -.149E+02 -.378E-03 -.512E-02 -.381E-02
-.507E+02 -.236E+02 -.844E+02 0.657E+02 0.278E+02 0.102E+03 -.149E+02 -.413E+01 -.173E+02 -.345E-04 0.982E-03 -.460E-02
-.311E+02 0.891E+01 0.630E+02 0.449E+02 -.141E+02 -.786E+02 -.139E+02 0.513E+01 0.156E+02 0.245E-02 -.386E-02 -.422E-02
0.340E+00 -.554E+02 -.727E+02 -.505E+00 0.670E+02 0.876E+02 0.235E+00 -.116E+02 -.148E+02 0.470E-02 -.201E-02 -.334E-02
-.482E-01 -.402E+02 0.462E+02 0.337E+01 0.506E+02 -.583E+02 -.336E+01 -.104E+02 0.121E+02 -.104E-02 -.332E-02 -.402E-02
-.154E+02 0.959E+02 -.724E+02 0.187E+02 -.110E+03 0.882E+02 -.334E+01 0.142E+02 -.156E+02 0.466E-03 0.285E-02 0.629E-02
0.376E+02 0.558E+02 0.319E+02 -.476E+02 -.633E+02 -.443E+02 0.991E+01 0.759E+01 0.124E+02 0.241E-02 0.993E-03 0.243E-04
0.263E+02 -.255E+02 -.674E+02 -.334E+02 0.379E+02 0.813E+02 0.711E+01 -.123E+02 -.140E+02 0.999E-03 0.289E-02 0.169E-02
-.506E+02 -.319E+01 -.364E+02 0.637E+02 -.504E+01 0.533E+02 -.131E+02 0.832E+01 -.169E+02 0.650E-03 0.601E-02 0.245E-02
-.836E+01 -.487E+02 0.884E+02 0.172E+02 0.516E+02 -.102E+03 -.876E+01 -.293E+01 0.131E+02 0.408E-04 0.320E-02 0.386E-02
0.136E+02 -.205E+02 -.408E+02 -.175E+02 0.312E+02 0.530E+02 0.383E+01 -.107E+02 -.122E+02 -.168E-02 -.231E-02 -.228E-02
-.247E+02 0.248E+02 0.813E+02 0.311E+02 -.332E+02 -.968E+02 -.626E+01 0.840E+01 0.155E+02 0.326E-02 -.309E-02 -.349E-02
0.146E+02 -.490E+02 0.568E+02 -.192E+02 0.626E+02 -.745E+02 0.470E+01 -.138E+02 0.175E+02 -.287E-02 -.625E-02 -.106E-02
0.322E+02 0.477E+02 -.377E+02 -.379E+02 -.593E+02 0.519E+02 0.581E+01 0.116E+02 -.142E+02 0.316E-02 0.373E-02 0.153E-02
0.685E+02 -.347E+02 0.666E+02 -.820E+02 0.444E+02 -.807E+02 0.136E+02 -.977E+01 0.141E+02 0.170E-02 -.427E-02 -.323E-02
-.388E+02 -.416E+01 -.870E+02 0.526E+02 0.807E+01 0.105E+03 -.137E+02 -.396E+01 -.180E+02 0.155E-02 -.616E-03 0.308E-03
-.206E+02 0.290E+02 0.677E+02 0.350E+02 -.331E+02 -.869E+02 -.144E+02 0.418E+01 0.192E+02 0.765E-03 -.111E-02 -.392E-02
0.563E+02 -.127E+02 -.425E+02 -.673E+02 0.233E+02 0.522E+02 0.111E+02 -.106E+02 -.977E+01 -.577E-03 0.281E-02 -.167E-02
-.275E+02 0.521E+02 0.625E+02 0.326E+02 -.640E+02 -.784E+02 -.513E+01 0.119E+02 0.159E+02 0.384E-03 0.119E-02 0.336E-02
0.120E+02 -.408E+02 0.680E+02 -.134E+02 0.536E+02 -.839E+02 0.145E+01 -.128E+02 0.158E+02 0.263E-02 0.321E-02 0.275E-02
0.226E+02 0.459E+02 -.777E+02 -.304E+02 -.579E+02 0.944E+02 0.792E+01 0.119E+02 -.168E+02 0.722E-03 -.384E-02 0.365E-03
0.396E+02 -.247E+02 0.587E+02 -.522E+02 0.329E+02 -.726E+02 0.125E+02 -.827E+01 0.139E+02 -.175E-04 -.717E-03 0.170E-02
0.459E+02 0.470E+02 -.588E+02 -.582E+02 -.568E+02 0.725E+02 0.124E+02 0.973E+01 -.136E+02 0.514E-03 0.449E-03 0.279E-02
-.542E+02 -.132E+02 -.812E+02 0.670E+02 0.198E+02 0.975E+02 -.127E+02 -.662E+01 -.163E+02 0.141E-02 -.156E-02 0.168E-02
-.451E+02 0.424E+02 0.736E+02 0.596E+02 -.483E+02 -.923E+02 -.146E+02 0.584E+01 0.188E+02 0.651E-03 -.285E-02 0.652E-02
-.337E+02 -.169E+02 -.984E+02 0.401E+02 0.275E+02 0.117E+03 -.643E+01 -.106E+02 -.185E+02 0.209E-02 -.162E-02 -.796E-04
-.633E+01 0.488E+02 0.692E+02 0.805E+01 -.602E+02 -.850E+02 -.174E+01 0.114E+02 0.158E+02 -.869E-04 0.165E-02 0.468E-02
0.977E+01 -.310E+02 0.658E+02 -.114E+02 0.426E+02 -.805E+02 0.170E+01 -.115E+02 0.148E+02 0.666E-03 0.137E-02 0.260E-02
-.792E+01 0.358E+02 -.737E+02 0.911E+01 -.472E+02 0.893E+02 -.125E+01 0.115E+02 -.155E+02 -.389E-02 0.232E-03 0.188E-02
0.386E+02 -.342E+02 0.574E+02 -.528E+02 0.431E+02 -.733E+02 0.141E+02 -.890E+01 0.160E+02 -.129E-02 0.634E-02 0.387E-02
0.458E+02 0.310E+02 -.780E+02 -.599E+02 -.380E+02 0.941E+02 0.141E+02 0.707E+01 -.161E+02 -.577E-03 0.344E-02 0.308E-02
-.468E+02 -.293E+02 -.762E+02 0.618E+02 0.357E+02 0.938E+02 -.151E+02 -.631E+01 -.175E+02 0.291E-02 0.560E-03 0.248E-02
-.947E+01 0.394E+02 0.658E+02 0.219E+02 -.485E+02 -.808E+02 -.124E+02 0.912E+01 0.150E+02 0.163E-02 0.378E-02 0.249E-02
0.397E+01 -.419E+02 -.670E+02 -.233E+01 0.540E+02 0.835E+02 -.166E+01 -.121E+02 -.164E+02 0.181E-02 0.222E-02 0.237E-02
-.201E+02 0.409E+02 0.827E+02 0.226E+02 -.554E+02 -.101E+03 -.251E+01 0.146E+02 0.187E+02 -.214E-04 -.452E-02 -.169E-02
0.174E+02 -.458E+02 0.674E+02 -.216E+02 0.564E+02 -.827E+02 0.429E+01 -.106E+02 0.153E+02 0.287E-02 -.155E-03 -.208E-03
-.301E+02 0.357E+01 -.497E+02 0.367E+02 -.164E+02 0.659E+02 -.667E+01 0.128E+02 -.162E+02 -.198E-02 -.898E-04 -.171E-02
0.339E+02 -.456E+02 0.528E+02 -.460E+02 0.524E+02 -.668E+02 0.123E+02 -.674E+01 0.140E+02 -.226E-02 -.656E-03 -.120E-02
0.379E+02 -.228E+01 -.640E+02 -.493E+02 -.537E+00 0.785E+02 0.113E+02 0.276E+01 -.145E+02 0.189E-02 -.408E-02 -.166E-02
-.392E+02 -.355E+02 -.609E+02 0.524E+02 0.478E+02 0.735E+02 -.132E+02 -.123E+02 -.126E+02 0.248E-02 -.402E-02 -.217E-02
-.759E+01 0.476E+02 0.509E+02 0.188E+02 -.589E+02 -.631E+02 -.113E+02 0.112E+02 0.122E+02 0.966E-03 -.252E-02 0.134E-03
-.141E+02 -.629E+02 -.709E+02 0.141E+02 0.758E+02 0.881E+02 0.567E-01 -.129E+02 -.174E+02 -.160E-02 0.593E-02 0.193E-02
-.609E+02 0.359E+02 0.418E+02 0.696E+02 -.466E+02 -.554E+02 -.881E+01 0.107E+02 0.135E+02 -.317E-04 0.434E-02 -.762E-02
-.161E+02 -.564E+02 0.883E+02 0.185E+02 0.696E+02 -.105E+03 -.244E+01 -.131E+02 0.168E+02 -.763E-03 0.716E-02 0.142E-02
0.153E+01 0.552E+02 -.738E+02 -.764E+01 -.678E+02 0.906E+02 0.611E+01 0.126E+02 -.168E+02 -.626E-03 -.138E-02 -.117E-01
0.327E+02 -.348E+02 0.594E+02 -.443E+02 0.434E+02 -.713E+02 0.116E+02 -.869E+01 0.118E+02 -.982E-03 0.233E-02 -.532E-02
0.306E+02 0.347E+02 -.508E+02 -.424E+02 -.430E+02 0.645E+02 0.118E+02 0.828E+01 -.137E+02 0.139E-02 0.699E-03 -.688E-02
-.941E+02 -.378E+02 -.686E+02 0.109E+03 0.462E+02 0.833E+02 -.153E+02 -.841E+01 -.147E+02 -.252E-02 0.995E-03 -.383E-02
-.500E+02 -.190E+01 0.638E+02 0.628E+02 0.103E+01 -.790E+02 -.127E+02 0.777E+00 0.152E+02 -.232E-02 -.253E-02 -.382E-02
-.622E+01 -.511E+02 -.741E+02 0.613E+01 0.625E+02 0.885E+02 0.102E+00 -.114E+02 -.143E+02 -.213E-02 -.127E-02 -.187E-02
-.258E+02 -.291E+02 0.430E+02 0.309E+02 0.398E+02 -.553E+02 -.515E+01 -.107E+02 0.123E+02 -.364E-02 -.103E-02 -.336E-02
-.185E+02 0.937E+02 -.738E+02 0.211E+02 -.108E+03 0.908E+02 -.250E+01 0.149E+02 -.169E+02 0.131E-02 0.197E-02 0.769E-02
0.343E+02 0.200E+02 0.464E+02 -.459E+02 -.194E+02 -.594E+02 0.115E+02 -.671E+00 0.130E+02 -.167E-02 0.107E-02 0.426E-02
0.195E+02 -.162E+02 -.778E+02 -.284E+02 0.269E+02 0.936E+02 0.888E+01 -.107E+02 -.159E+02 0.438E-03 0.118E-02 0.466E-02
-.583E+02 -.149E+02 -.532E+02 0.714E+02 0.999E+01 0.708E+02 -.132E+02 0.503E+01 -.176E+02 0.368E-02 0.849E-02 0.221E-02
-.299E+02 -.415E+02 0.102E+03 0.410E+02 0.435E+02 -.117E+03 -.110E+02 -.193E+01 0.155E+02 -.152E-02 0.446E-02 0.114E-02
-.177E+02 -.339E+02 -.562E+02 0.203E+02 0.451E+02 0.714E+02 -.258E+01 -.112E+02 -.152E+02 0.205E-02 -.181E-02 -.236E-02
-.179E+02 0.467E+02 0.748E+02 0.184E+02 -.589E+02 -.899E+02 -.655E+00 0.122E+02 0.150E+02 -.204E-02 -.591E-02 -.885E-02
0.117E+02 -.354E+02 0.654E+02 -.165E+02 0.455E+02 -.803E+02 0.489E+01 -.102E+02 0.148E+02 0.231E-02 -.704E-02 -.134E-02
-.168E+02 0.418E+02 -.564E+02 0.162E+02 -.541E+02 0.712E+02 0.650E+00 0.121E+02 -.149E+02 0.204E-02 0.355E-03 -.279E-02
0.375E+02 -.215E+02 0.728E+02 -.503E+02 0.275E+02 -.875E+02 0.128E+02 -.599E+01 0.147E+02 -.111E-02 -.861E-02 -.525E-02
0.362E+02 0.218E+02 -.548E+02 -.493E+02 -.273E+02 0.702E+02 0.131E+02 0.549E+01 -.154E+02 0.223E-02 -.233E-02 -.355E-02
-.652E+02 -.220E+01 -.818E+02 0.804E+02 0.638E+01 0.986E+02 -.151E+02 -.424E+01 -.169E+02 -.120E-02 0.232E-03 -.257E-02
-.561E+02 0.280E+02 0.778E+02 0.714E+02 -.328E+02 -.960E+02 -.153E+02 0.483E+01 0.184E+02 0.242E-02 -.176E-02 -.329E-02
0.298E+02 -.234E+02 -.633E+02 -.401E+02 0.356E+02 0.761E+02 0.103E+02 -.122E+02 -.127E+02 0.304E-03 0.370E-02 0.577E-03
-.211E+02 0.467E+02 0.610E+02 0.237E+02 -.587E+02 -.767E+02 -.256E+01 0.121E+02 0.157E+02 -.181E-02 -.873E-03 0.688E-02
-.493E+01 -.415E+02 0.716E+02 0.397E+01 0.547E+02 -.885E+02 0.101E+01 -.131E+02 0.169E+02 0.127E-02 0.951E-03 0.224E-02
0.345E+02 0.282E+02 -.100E+03 -.431E+02 -.387E+02 0.118E+03 0.864E+01 0.105E+02 -.178E+02 -.165E-02 -.809E-02 0.482E-02
0.259E+02 -.433E+02 0.454E+02 -.366E+02 0.566E+02 -.567E+02 0.107E+02 -.133E+02 0.114E+02 -.105E-02 -.368E-04 0.577E-02
0.287E+02 0.400E+02 -.695E+02 -.405E+02 -.498E+02 0.824E+02 0.119E+02 0.981E+01 -.128E+02 -.247E-02 0.179E-03 0.429E-02
-.525E+02 -.227E+02 -.692E+02 0.655E+02 0.304E+02 0.842E+02 -.129E+02 -.765E+01 -.151E+02 0.913E-03 -.342E-02 0.360E-02
-.472E+02 0.363E+02 0.555E+02 0.599E+02 -.425E+02 -.700E+02 -.126E+02 0.622E+01 0.146E+02 0.281E-02 -.318E-03 0.467E-02
-.556E+02 -.331E+02 -.408E+02 0.643E+02 0.438E+02 0.549E+02 -.868E+01 -.108E+02 -.141E+02 0.141E-02 -.617E-02 -.309E-03
-.243E+02 0.370E+02 0.633E+02 0.263E+02 -.472E+02 -.777E+02 -.195E+01 0.103E+02 0.143E+02 -.186E-02 -.128E-02 0.195E-02
0.266E+02 -.172E+02 0.699E+02 -.383E+02 0.251E+02 -.861E+02 0.115E+02 -.794E+01 0.162E+02 -.555E-02 -.114E-02 0.720E-03
0.369E+02 0.896E+01 -.678E+02 -.505E+02 -.136E+02 0.826E+02 0.135E+02 0.455E+01 -.149E+02 -.390E-02 0.341E-02 -.145E-02
0.299E+02 -.305E+02 0.444E+02 -.402E+02 0.388E+02 -.565E+02 0.102E+02 -.828E+01 0.121E+02 -.282E-03 0.464E-02 0.119E-02
0.200E+02 0.436E+02 -.485E+02 -.302E+02 -.552E+02 0.588E+02 0.101E+02 0.116E+02 -.104E+02 -.725E-03 0.710E-03 -.937E-05
-.621E+02 -.166E+02 -.747E+02 0.758E+02 0.199E+02 0.919E+02 -.137E+02 -.330E+01 -.170E+02 -.618E-03 -.226E-02 -.865E-03
-.491E+02 0.242E+02 0.758E+02 0.632E+02 -.307E+02 -.918E+02 -.140E+02 0.657E+01 0.161E+02 -.577E-03 0.168E-02 0.125E-02
-.107E+02 -.504E+02 -.801E+02 0.110E+02 0.636E+02 0.973E+02 -.342E+00 -.132E+02 -.172E+02 -.369E-02 0.106E-02 0.321E-03
-.309E+02 0.617E+02 0.716E+02 0.391E+02 -.768E+02 -.901E+02 -.817E+01 0.152E+02 0.185E+02 0.990E-04 -.490E-02 0.771E-03
-.136E+01 -.581E+02 0.685E+02 -.574E+00 0.703E+02 -.859E+02 0.199E+01 -.123E+02 0.172E+02 -.307E-02 -.766E-03 -.170E-03
-.872E+01 0.107E+02 -.585E+02 0.103E+02 -.237E+02 0.752E+02 -.160E+01 0.130E+02 -.168E+02 0.300E-03 0.355E-02 0.317E-02
0.402E+02 -.959E+02 0.554E+02 -.511E+02 0.115E+03 -.669E+02 0.109E+02 -.189E+02 0.116E+02 -.131E-02 0.491E-02 0.206E-02
0.367E+02 0.159E+02 -.553E+02 -.477E+02 -.218E+02 0.675E+02 0.109E+02 0.599E+01 -.123E+02 -.133E-02 -.134E-02 -.243E-02
-.862E+02 0.566E+02 0.539E+02 0.101E+03 -.681E+02 -.668E+02 -.146E+02 0.114E+02 0.129E+02 -.192E-02 -.711E-02 -.170E-02
-.455E+01 -.552E+01 0.120E+02 0.288E+01 0.863E+01 -.107E+02 0.165E+01 -.315E+01 -.125E+01 -.120E-02 0.151E-02 -.425E-02
-.299E+01 -.627E+01 0.929E+01 0.654E+01 0.781E+01 -.812E+01 -.352E+01 -.162E+01 -.103E+01 0.166E-02 0.175E-02 0.111E-02
0.669E+01 0.690E+01 -.138E+02 -.825E+01 -.102E+02 0.124E+02 0.153E+01 0.332E+01 0.136E+01 0.666E-03 -.150E-03 -.869E-03
-.146E+01 0.110E+02 -.140E+02 0.265E+00 -.151E+02 0.131E+02 0.103E+01 0.411E+01 0.632E+00 0.262E-02 -.164E-03 0.173E-02
0.111E+01 0.121E+02 -.196E+02 -.126E+01 -.160E+02 0.192E+02 -.541E-02 0.395E+01 0.342E+00 0.508E-03 -.217E-02 0.246E-02
-.167E+00 -.314E+00 0.147E+02 0.377E+01 0.181E+01 -.135E+02 -.355E+01 -.145E+01 -.988E+00 0.128E-02 0.650E-03 -.433E-03
0.427E+01 -.657E+01 -.117E+02 -.334E+01 0.101E+02 0.110E+02 -.904E+00 -.356E+01 0.562E+00 0.263E-03 -.204E-02 -.739E-03
-.522E+01 -.458E+01 0.138E+02 0.851E+01 0.638E+01 -.124E+02 -.329E+01 -.192E+01 -.137E+01 0.781E-03 0.251E-02 0.160E-02
-.995E+01 0.900E+01 -.182E+02 0.907E+01 -.123E+02 0.176E+02 0.536E+00 0.292E+01 0.436E+00 0.152E-02 0.673E-03 0.457E-02
0.516E+01 0.385E+02 -.501E+01 -.554E+01 -.436E+02 0.662E+01 0.487E+00 0.505E+01 -.167E+01 -.190E-03 -.531E-04 -.479E-03
0.451E+02 -.580E+01 -.708E+01 -.501E+02 0.604E+01 0.855E+01 0.507E+01 -.398E+00 -.155E+01 -.415E-03 0.668E-03 0.109E-02
0.607E+01 -.437E+02 0.388E+01 -.626E+01 0.488E+02 -.512E+01 0.370E+00 -.512E+01 0.130E+01 0.129E-03 0.313E-03 -.376E-03
0.104E+02 -.383E+02 0.879E+01 -.111E+02 0.430E+02 -.107E+02 0.901E+00 -.477E+01 0.197E+01 0.557E-03 0.424E-03 -.184E-03
0.190E+02 -.346E+02 0.135E+02 -.203E+02 0.390E+02 -.157E+02 0.149E+01 -.449E+01 0.231E+01 0.306E-04 0.382E-03 0.249E-03
0.437E+02 -.680E+01 -.636E+01 -.486E+02 0.712E+01 0.807E+01 0.495E+01 -.483E+00 -.179E+01 -.168E-03 0.257E-03 0.545E-03
-.912E+01 0.397E+02 0.107E+02 0.979E+01 -.445E+02 -.125E+02 -.820E+00 0.488E+01 0.187E+01 -.550E-05 -.108E-02 -.834E-03
0.449E+02 -.190E+01 -.309E+01 -.500E+02 0.181E+01 0.428E+01 0.517E+01 -.680E-01 -.124E+01 -.310E-03 0.583E-03 0.707E-03
0.137E+02 -.351E+02 0.104E+02 -.147E+02 0.404E+02 -.127E+02 0.107E+01 -.497E+01 0.227E+01 0.589E-04 0.276E-03 0.606E-03
-.177E+02 -.139E+01 0.371E+02 0.209E+02 0.111E+01 -.417E+02 -.308E+01 0.208E+00 0.445E+01 0.321E-03 0.549E-03 -.118E-02
0.932E+00 0.139E+02 0.349E+02 -.115E+01 -.171E+02 -.395E+02 0.216E+00 0.308E+01 0.452E+01 0.399E-03 -.195E-04 0.965E-04
-.130E+02 0.283E+01 -.374E+02 0.161E+02 -.291E+01 0.420E+02 -.302E+01 0.640E-01 -.449E+01 0.338E-03 0.262E-03 0.207E-03
-.179E+02 -.659E+01 -.357E+02 0.214E+02 0.768E+01 0.403E+02 -.325E+01 -.106E+01 -.433E+01 0.681E-03 0.111E-03 0.100E-03
-.175E+02 -.121E+02 -.339E+02 0.208E+02 0.140E+02 0.379E+02 -.323E+01 -.189E+01 -.395E+01 0.192E-03 0.351E-04 0.610E-03
0.358E+01 0.164E+02 0.366E+02 -.408E+01 -.196E+02 -.412E+02 0.478E+00 0.308E+01 0.449E+01 0.768E-04 -.276E-03 -.146E-03
0.174E+02 0.343E+01 -.346E+02 -.207E+02 -.438E+01 0.391E+02 0.323E+01 0.994E+00 -.435E+01 -.344E-05 -.434E-03 -.515E-03
-.222E+01 0.135E+02 0.389E+02 0.256E+01 -.164E+02 -.435E+02 -.316E+00 0.292E+01 0.454E+01 -.194E-03 0.247E-03 0.208E-03
-.189E+02 -.714E+01 -.370E+02 0.224E+02 0.854E+01 0.417E+02 -.331E+01 -.132E+01 -.437E+01 -.180E-03 -.994E-04 0.208E-03
-----------------------------------------------------------------------------------------------
0.154E+01 0.113E+02 -.647E+01 0.172E-11 0.368E-12 -.355E-12 -.149E+01 -.113E+02 0.640E+01 0.125E-01 -.186E-02 0.211E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43930 1.29977 0.11947 -0.014258 -0.173498 -0.070397
4.06491 1.02061 5.50259 0.016468 0.029242 0.248685
1.11528 3.87679 1.84596 -0.001075 0.078048 -0.048714
3.60156 3.47343 3.64345 0.065340 0.078981 0.076319
1.66857 1.33054 7.44578 -0.034875 -0.001417 -0.036952
3.90506 0.79148 13.03586 -0.100981 0.164189 0.024201
0.99040 3.89480 9.18502 0.014484 0.107931 -0.001019
3.41729 3.45562 11.05626 0.125223 -0.037784 -0.133314
1.58646 6.35055 -0.04937 -0.013767 0.031879 0.093874
4.09284 6.01598 5.34596 -0.041624 0.086665 0.066533
0.98156 8.74356 1.85398 0.019146 0.295894 0.010721
3.47564 8.39240 3.51697 0.062820 0.146766 0.101588
1.40935 6.38634 7.29048 -0.052983 -0.051064 0.000877
4.00972 5.91314 12.79244 0.052957 -0.103330 -0.121180
0.90243 8.76325 9.17884 -0.030158 0.119270 0.043059
3.42369 8.30913 10.94529 -0.034680 0.083366 -0.010321
1.38321 11.24380 0.03830 0.015776 -0.051567 0.012778
4.07006 10.84835 5.39875 -0.061040 -0.013996 0.063288
0.81881 13.64936 1.97897 -0.029417 -0.186025 0.096256
3.43335 13.27334 3.63069 0.051463 -0.059662 0.014867
1.42361 11.28120 7.39997 0.129775 -0.118168 0.144992
4.00121 10.76712 12.77465 0.017692 -0.129554 0.058066
1.13951 13.71903 9.35303 -0.108583 -0.107907 0.154103
3.63252 13.14631 11.04349 0.016560 0.023763 0.039104
6.42585 1.37093 0.12919 -0.046200 -0.006530 -0.083816
8.88116 1.05360 5.53393 -0.051770 -0.109248 0.050152
6.02960 3.97137 1.76657 0.134034 0.015543 0.050502
8.43583 3.50642 3.68913 0.010321 0.090704 0.065316
6.48345 1.46523 7.37693 0.006710 0.041161 -0.052281
8.78117 0.82770 12.98291 -0.110226 0.006214 -0.247694
5.87794 3.99005 9.15974 0.056901 0.108188 0.013563
8.28295 3.53111 11.06566 0.046182 -0.053453 -0.165982
6.41213 6.42638 14.56024 -0.012536 0.140961 0.040009
8.95913 5.91983 5.53851 0.022381 0.111329 -0.007222
5.83083 8.80733 1.66908 -0.021789 0.088530 0.177356
8.39756 8.35944 3.67796 -0.076797 -0.047878 0.273148
6.43530 6.38793 7.22258 -0.003679 0.058598 -0.047476
8.95019 5.92821 12.88607 -0.009402 -0.056587 -0.045902
5.90542 8.77095 9.13673 0.020321 0.043557 -0.093625
8.32308 8.32001 11.01710 -0.120913 0.028010 0.076481
6.40177 11.29006 -0.03671 0.207326 -0.075189 0.013546
8.85763 10.82364 5.53395 0.001089 -0.154831 -0.064679
5.81875 13.70708 1.87741 -0.109819 -0.038945 0.070571
8.21205 13.29506 3.75946 0.043325 0.002898 -0.013605
6.45298 11.23400 7.33851 0.006418 -0.135963 0.068553
8.79474 10.75933 12.82818 -0.094301 -0.015471 0.051739
5.97247 13.70708 9.18043 -0.124538 0.067660 -0.004757
8.44828 13.18611 11.02425 0.166617 -0.073895 0.085690
11.25231 1.36283 0.08183 0.030918 -0.179806 -0.126489
13.71530 0.91038 5.54184 -0.066625 -0.012926 0.005395
10.94333 3.85988 1.85483 0.148102 -0.010872 0.012971
13.38219 3.41454 3.72246 -0.067401 -0.127761 0.023496
11.34859 1.53385 7.38347 0.076248 0.125899 -0.120793
13.68524 0.87064 13.00142 -0.241516 -0.003811 -0.064353
10.78258 4.01562 9.23358 0.137187 0.052819 -0.003199
13.22321 3.58399 11.07475 -0.035944 -0.026915 -0.144830
11.38617 6.35803 0.03482 -0.166946 0.049126 0.016829
13.72363 5.85917 5.55139 0.035763 0.016625 0.090998
10.82831 8.82873 1.85565 -0.031287 0.041072 0.053681
13.25405 8.31454 3.69718 -0.109063 0.000937 0.230889
11.31653 6.42143 7.36284 -0.078465 0.062248 -0.080698
13.82557 5.96141 12.91101 0.005762 -0.196896 -0.173412
10.77052 8.83935 9.19527 0.120741 0.001811 -0.136356
13.20311 8.38327 11.06297 -0.094852 0.201265 0.052428
11.14393 11.29053 -0.00686 0.282089 0.085737 -0.095187
13.70855 10.76844 5.56463 0.065754 -0.024648 0.013673
10.55853 13.66831 1.85638 -0.061560 0.064892 0.040109
13.00503 13.22040 3.74893 -0.021250 0.072763 0.043055
11.28233 11.26071 7.37103 0.141254 0.050856 -0.016135
13.75889 10.85497 12.79201 -0.223977 0.079001 0.101014
10.88863 13.73467 9.17151 -0.086955 -0.048357 0.038430
13.39507 13.26289 11.02117 0.126724 0.133372 0.077495
1.06780 0.42442 1.43521 0.087748 0.153188 -0.155472
3.85273 1.98032 4.21937 0.065650 0.012385 -0.106791
1.33165 2.83997 0.60616 -0.009767 0.123843 0.059842
3.82051 4.47036 4.91206 -0.037839 -0.067400 -0.103667
4.52725 3.75232 2.33494 -0.086684 -0.007878 -0.050641
2.08122 3.57363 3.10984 -0.096360 -0.036214 0.016238
3.17836 1.44348 6.80795 0.053386 -0.037881 -0.145603
1.73567 0.38723 8.79214 0.093215 0.007904 -0.034978
1.22160 2.78893 8.01286 0.010282 -0.036916 -0.028462
3.78250 4.36654 12.34972 -0.022031 0.181194 0.140872
4.42934 3.61591 9.77942 -0.104495 0.038528 0.042056
1.94785 3.84186 10.48923 -0.135864 0.051075 -0.133027
2.93431 0.86979 -0.36534 0.018719 0.059966 -0.068511
0.48275 1.10053 13.52799 0.192419 0.078299 0.081503
1.40850 5.33433 1.20101 0.024874 -0.069700 0.038797
3.90688 6.88866 3.96423 -0.054785 -0.021108 0.048748
1.22644 7.80677 0.56334 0.051881 -0.172256 -0.164932
3.74301 9.34692 4.82312 -0.011482 0.030069 0.063635
4.25485 8.85152 2.15432 -0.018138 0.034192 0.070617
1.89818 8.39737 3.14977 -0.045522 -0.036365 -0.006007
0.55892 5.92272 5.98237 0.000239 0.077474 -0.002168
1.27083 5.32792 8.51083 -0.044042 0.041561 -0.120933
3.75105 6.80783 11.46180 0.026980 -0.077941 0.108181
0.80878 7.77703 7.90568 -0.084769 -0.071346 -0.059834
3.56253 9.27268 12.26155 0.080850 0.108694 0.083778
4.37244 8.70157 9.67317 -0.101894 -0.018152 0.125633
1.91120 8.30257 10.36574 -0.036840 -0.044319 0.049801
3.10186 6.31865 14.08429 0.085182 -0.007475 0.011436
0.63804 6.03838 13.40298 0.079479 0.056442 0.004293
1.31306 10.23665 1.31177 -0.017232 -0.051865 0.088939
3.92717 11.78994 4.06670 -0.026604 0.035567 -0.005714
0.85949 12.66254 0.68733 -0.063380 0.037831 0.022400
3.70287 14.25709 4.92137 -0.023436 0.013523 -0.073821
4.23818 13.64672 2.27223 0.088854 0.050895 0.056909
1.85831 13.28426 3.19986 -0.155192 0.053821 -0.115606
0.50821 10.91010 6.10220 0.030339 0.063973 -0.020029
1.39315 10.19070 8.60225 -0.017548 0.045849 -0.030025
4.04805 11.61422 11.36653 0.003654 0.085290 -0.022664
0.96512 12.67414 8.13342 -0.110619 -0.072385 -0.134804
3.95417 14.00042 12.40757 0.031256 -0.200083 -0.153777
4.44141 13.66959 9.73791 0.163883 0.002527 -0.046922
2.05675 13.21420 10.61446 -0.060165 0.055764 -0.063789
0.51002 10.73640 13.47158 0.259588 -0.029266 0.186849
6.08706 0.52533 1.46912 0.003399 -0.010462 -0.083734
8.53621 1.98031 4.23805 0.060996 -0.070496 0.014346
6.42266 2.93341 0.57425 -0.078193 0.098953 0.077141
8.68159 4.41298 5.01471 0.027958 -0.047911 -0.019422
9.43718 3.76941 2.44162 -0.086485 0.007897 -0.052031
6.96982 3.84394 3.08711 -0.115827 -0.102087 -0.053417
8.01776 1.35935 6.87647 -0.006979 0.045218 -0.067424
5.59714 1.10772 6.05215 -0.066532 -0.074633 -0.003736
6.23027 0.48116 8.63884 0.074739 -0.064694 0.088528
6.25683 2.95004 7.97194 -0.043751 0.023008 -0.069869
8.69758 4.40928 12.37022 -0.022580 0.076167 0.149343
9.33812 3.60313 9.81987 -0.144597 0.013574 0.032082
6.88095 4.07031 10.42686 -0.014897 0.075039 -0.077409
7.89318 0.90896 -0.37577 -0.043523 0.098757 0.035247
5.38966 1.16125 13.60592 0.077498 0.034083 0.028581
6.13838 5.45213 1.10907 0.018270 -0.045263 0.012626
8.84181 6.89522 4.25611 0.088564 -0.024126 -0.014064
6.00680 7.93211 0.30016 0.043776 -0.207788 -0.145765
8.49329 9.34709 4.97742 0.066483 -0.037680 -0.005487
9.30307 8.83707 2.41483 0.054062 0.007867 -0.089782
8.01796 6.24834 6.84401 -0.014443 -0.047561 -0.067840
5.66807 6.11319 5.81099 0.006611 0.043086 -0.021475
5.88350 5.43588 8.41809 0.045667 -0.010235 -0.042623
8.75602 6.85461 11.56098 -0.016494 -0.037464 -0.004564
6.12921 7.88188 7.79163 0.072217 -0.002325 -0.049525
8.36847 9.27036 12.34413 0.047824 -0.064032 -0.070932
9.25839 8.77307 9.76855 -0.153929 -0.044505 0.039002
6.81492 8.30763 10.39927 0.123211 -0.056927 0.102127
7.97603 6.34279 14.12763 0.064831 -0.001208 -0.062140
5.56560 6.03336 13.23826 -0.025151 0.007297 0.050705
6.28102 10.32311 1.26511 0.041723 -0.056152 0.089902
8.57931 11.80369 4.27298 -0.024317 0.082546 -0.027103
6.05722 12.77897 0.54932 0.029271 0.044273 0.040355
8.56595 14.26252 5.02041 -0.061788 0.146897 0.089661
9.05210 13.69416 2.43590 -0.087645 0.015263 0.138774
6.66298 13.32785 3.22987 -0.064017 0.020548 -0.025735
8.00372 11.18898 6.86902 -0.065214 0.055447 0.050777
5.59868 10.81919 6.00711 0.080832 0.047125 0.085235
6.21743 10.28619 8.64057 -0.024006 0.060431 0.031135
8.68741 11.63916 11.45974 -0.002493 0.123551 -0.041554
6.10192 12.72685 7.89069 0.093405 0.010757 -0.088460
8.77016 14.02750 12.38056 -0.052143 -0.024142 -0.041091
9.38205 13.62465 9.77038 0.107253 -0.013065 0.018110
6.93263 13.38123 10.45513 -0.097241 -0.059749 0.021727
7.90030 11.32059 14.06713 -0.044173 -0.048211 -0.009591
5.49337 10.75303 13.45006 -0.047090 -0.022277 -0.008566
10.90651 0.45441 1.38408 0.019272 0.020818 -0.144872
13.76026 1.93691 4.27144 -0.026146 0.044775 -0.094381
11.15330 2.90376 0.55523 -0.082043 0.173207 0.062192
13.40410 4.35723 5.04419 -0.000317 0.034126 -0.030344
14.34903 3.85439 2.48586 -0.002535 -0.031735 -0.084894
11.88410 3.43842 3.10378 -0.045179 -0.001938 -0.076963
12.87130 1.43401 6.83668 0.027608 -0.001702 -0.068724
10.40529 1.26345 6.07256 0.031894 -0.096997 -0.030814
11.11617 0.52100 8.63834 0.000427 0.006615 0.047489
11.17863 3.01660 8.01622 -0.100362 0.032529 -0.005043
13.58564 4.43015 12.41188 0.062886 0.273366 0.163771
14.22199 3.75840 9.79648 -0.045001 -0.003338 -0.036751
11.76700 4.06289 10.51926 -0.009177 0.007187 -0.082577
12.77006 1.00079 -0.37692 -0.062246 0.130606 -0.002914
10.30374 1.15152 13.48870 0.086718 0.019992 0.010884
11.23098 5.36265 1.31184 0.030989 -0.032749 -0.020933
13.49799 6.81228 4.25592 -0.131681 0.117550 -0.139766
10.99355 7.82667 0.59469 0.065019 -0.077392 -0.085261
13.47085 9.27457 4.99393 0.052668 -0.130738 -0.100161
14.18681 8.67073 2.41215 -0.020634 -0.053874 -0.043354
11.73601 8.44148 3.14159 0.016507 -0.005196 0.022831
12.86891 6.24444 6.90023 0.056400 -0.054861 -0.048070
10.49726 6.05082 6.01684 0.012623 -0.049212 0.095309
10.80942 5.50606 8.59754 0.061540 -0.019976 0.060085
13.57621 6.89747 11.60075 0.031739 0.031820 0.042491
11.01831 7.93966 7.86080 0.039644 0.008269 -0.049027
13.26403 9.36395 12.36718 -0.038559 -0.041429 -0.044410
14.16350 8.89088 9.85950 -0.029584 -0.042533 0.118801
11.70579 8.37772 10.43558 0.066753 -0.000204 0.139130
12.91216 6.34628 14.20191 0.069356 -0.017594 -0.040909
10.45984 5.99572 13.47424 0.065001 0.021307 0.086406
11.19134 10.29736 1.27774 -0.031209 -0.040297 0.086252
13.40368 11.75822 4.32077 -0.034411 0.064688 -0.053286
10.55264 12.71286 0.55067 -0.175029 -0.042992 -0.066429
13.00484 14.26954 4.98187 -0.118695 -0.071677 -0.040635
14.04913 13.62600 2.57988 -0.063063 0.001656 0.084878
11.53996 13.16298 3.04877 -0.042268 -0.016208 -0.061530
12.81762 11.09271 6.87665 -0.106286 -0.002805 0.156412
10.39755 10.88577 6.05292 0.040303 0.068997 0.049145
11.03552 10.36227 8.70098 -0.047188 0.025155 0.041619
13.78812 11.72367 11.38320 0.006209 0.036021 -0.043680
11.03706 12.79264 7.86085 0.055602 -0.113663 -0.133306
13.55707 14.06163 12.43823 -0.010710 -0.049593 -0.100024
14.35909 13.96654 9.91620 0.028065 -0.073208 0.163975
11.89160 13.35528 10.40566 -0.063557 0.009062 -0.063526
10.29902 10.73580 13.44057 -0.006988 -0.083161 -0.063379
0.67202 0.51322 6.12134 -0.024473 -0.040595 0.068583
3.16754 1.75769 11.65566 0.029043 -0.081326 0.141541
3.12056 6.73027 6.74690 -0.024813 0.060153 -0.042900
3.07851 11.62849 6.74136 -0.161347 0.048325 -0.270589
2.99547 11.65882 14.03764 -0.161566 0.071242 -0.041280
7.97175 1.83260 11.65082 0.057156 0.051351 0.246062
6.73641 7.99901 3.04109 0.030434 -0.075032 -0.142925
12.98502 1.85278 11.60059 -0.009710 -0.113521 -0.030550
12.78537 11.74819 14.07923 -0.341486 -0.410396 -0.216219
0.57219 14.19720 6.47015 0.106801 -0.000593 -0.057218
2.11584 1.84521 11.98900 0.006409 -0.156593 -0.078610
3.03889 7.79851 6.46741 0.186613 -0.035437 0.054017
2.87203 12.63024 6.31217 0.198764 -0.045276 0.115061
2.65659 12.58754 13.53505 0.154211 -0.120861 0.071524
6.93871 1.94034 12.03579 0.035252 -0.157067 -0.077755
6.92191 6.98508 2.63319 -0.155259 0.067403 0.130655
11.91126 1.86656 11.87001 0.022215 -0.161380 -0.042777
12.55421 12.71140 13.62131 0.041024 0.292754 -0.042798
1.30240 0.47841 5.22459 0.049068 -0.074555 -0.096329
3.13301 1.12887 10.75930 0.000450 -0.096975 -0.126903
3.74076 6.71169 7.65309 0.063610 -0.006875 0.054734
3.72529 11.82676 7.59597 0.211780 0.022283 0.255111
3.65574 12.02426 0.10811 0.059541 -0.027586 0.035831
7.88400 1.20927 10.75643 -0.021823 -0.133850 -0.190077
6.08535 7.82333 3.90155 -0.059592 0.041441 0.111418
13.05094 1.24899 10.68347 0.024188 -0.037285 0.002045
13.42401 11.98589 0.19690 0.251671 0.087659 0.314209
-----------------------------------------------------------------------------------
total drift: 0.054522 -0.035975 -0.076926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.0582787963 eV
energy without entropy= -1773.2445462770 energy(sigma->0) = -1773.12036796
d Force = 0.1157817E-02[ 0.105E-04, 0.231E-02] d Energy = 0.1166280E-02-0.846E-05
d Force = 0.2361830E+01[ 0.237E+01, 0.236E+01] d Ewald = 0.2361832E+01-0.258E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1269736E-01 (-0.5335540E+01)
number of electron 1151.9999938 magnetization
augmentation part 79.2687582 magnetization
free energy = -0.177304558562E+04 energy without entropy= -0.177323627369E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1025832E+00 (-0.1153910E+00)
number of electron 1151.9999938 magnetization
augmentation part 79.2823099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8420
0.8420
free energy = -0.177314816883E+04 energy without entropy= -0.177334109624E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.7743300E-02 (-0.2669161E-02)
number of electron 1151.9999938 magnetization
augmentation part 79.2782770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
1.1716 1.1716
free energy = -0.177314042553E+04 energy without entropy= -0.177333857266E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.2520127E-02 (-0.3297096E-02)
number of electron 1151.9999938 magnetization
augmentation part 79.2708539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
2.0836 0.9744 0.4381
free energy = -0.177313790540E+04 energy without entropy= -0.177333721882E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2144836E-02 (-0.2022449E-02)
number of electron 1151.9999938 magnetization
augmentation part 79.2720692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
2.1195 0.8353 0.7621 0.4295
free energy = -0.177313576056E+04 energy without entropy= -0.177334079669E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1129301E-05 (-0.3172381E-03)
number of electron 1151.9999938 magnetization
augmentation part 79.2729015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
2.1726 0.7574 0.7574 0.6218 0.4364
free energy = -0.177313576169E+04 energy without entropy= -0.177334175511E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1314111E-03 (-0.6515838E-04)
number of electron 1151.9999938 magnetization
augmentation part 79.2729520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0145
2.2615 1.0151 1.0151 0.6773 0.6773 0.4408
free energy = -0.177313563028E+04 energy without entropy= -0.177334203285E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1290993E-03 (-0.2060558E-04)
number of electron 1151.9999938 magnetization
augmentation part 79.2735086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
2.4065 1.2878 1.2878 0.8143 0.8143 0.4529 0.4529
free energy = -0.177313550118E+04 energy without entropy= -0.177334333810E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1382888E-03 (-0.2199277E-04)
number of electron 1151.9999938 magnetization
augmentation part 79.2738994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0715
2.5445 1.4991 1.2391 0.8578 0.8578 0.6718 0.4511 0.4511
free energy = -0.177313536289E+04 energy without entropy= -0.177334531168E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 10) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6975183E-04 (-0.1719935E-04)
number of electron 1151.9999938 magnetization
augmentation part 79.2739657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.5899 1.6453 1.0928 1.0928 1.0577 0.7083 0.7083 0.4424 0.4424
free energy = -0.177313529314E+04 energy without entropy= -0.177334701329E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6390979E-04 (-0.6762592E-05)
number of electron 1151.9999938 magnetization
augmentation part 79.2737706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
2.8331 2.2224 1.3004 1.3004 0.7706 0.7706 0.8908 0.8908 0.4461 0.4461
free energy = -0.177313522923E+04 energy without entropy= -0.177334887083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 12) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.6117753E-04 (-0.4131265E-05)
number of electron 1151.9999938 magnetization
augmentation part 79.2738466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
5.1698 2.4706 1.2839 1.2839 1.1324 1.1324 0.7449 0.7449 0.7860 0.4461
0.4461
free energy = -0.177313516805E+04 energy without entropy= -0.177335114652E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.5717948E-04 (-0.1141688E-04)
number of electron 1151.9999938 magnetization
augmentation part 79.2738005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
6.7212 2.4943 1.6835 1.1467 1.1467 1.1030 0.7718 0.7718 0.4461 0.4461
0.7077 0.7077
free energy = -0.177313511087E+04 energy without entropy= -0.177335480333E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 14) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2441526E-04 (-0.3819690E-04)
number of electron 1151.9999938 magnetization
augmentation part 79.2733880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
6.8199 2.4741 1.4017 1.4017 1.1953 1.1953 0.7619 0.7619 0.7652 0.7652
0.4457 0.4457 0.3886
free energy = -0.177313513529E+04 energy without entropy= -0.177335634608E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 15) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1515029E-05 (-0.4807712E-05)
number of electron 1151.9999938 magnetization
augmentation part 79.2733880 magnetization
free energy = -0.177313513680E+04 energy without entropy= -0.177335638420E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7579 2 -87.8209 3 -87.6232 4 -87.6132 5 -87.3555
6 -87.4651 7 -87.5106 8 -87.1813 9 -87.6150 10 -87.2854
11 -87.6070 12 -87.7060 13 -87.0227 14 -87.6089 15 -87.5023
16 -87.7176 17 -87.2797 18 -87.3984 19 -87.7533 20 -87.8406
21 -87.2137 22 -87.3526 23 -87.7428 24 -87.7764 25 -87.6791
26 -87.7228 27 -87.7163 28 -87.6699 29 -87.7039 30 -87.3392
31 -87.6313 32 -87.1427 33 -87.6032 34 -87.5891 35 -87.2605
36 -87.1760 37 -87.7238 38 -87.6251 39 -87.7686 40 -87.6894
41 -87.7765 42 -87.6422 43 -87.8124 44 -87.7210 45 -87.7739
46 -87.6679 47 -87.8728 48 -87.7705 49 -87.6895 50 -87.1086
51 -87.5544 52 -87.5014 53 -87.6846 54 -87.4074 55 -87.5168
56 -87.1617 57 -87.6055 58 -87.5356 59 -87.5458 60 -87.6038
61 -87.5867 62 -87.6105 63 -87.6687 64 -87.6361 65 -87.1982
66 -87.5846 67 -87.6075 68 -87.5885 69 -87.6369 70 -87.3351
71 -87.8163 72 -87.8088 73 -73.5840 74 -73.5910 75 -73.5579
76 -73.4980 77 -73.5473 78 -73.4386 79 -73.5048 80 -73.5793
81 -73.5293 82 -73.4841 83 -73.5414 84 -73.3439 85 -73.5755
86 -73.7019 87 -73.4844 88 -73.4822 89 -73.5108 90 -73.6565
91 -73.5445 92 -73.5825 93 -73.3390 94 -73.3453 95 -73.5370
96 -73.2637 97 -73.5823 98 -73.6291 99 -73.5049 100 -73.5704
101 -73.4941 102 -73.4857 103 -73.4865 104 -73.5312 105 -73.8221
106 -73.6339 107 -73.7526 108 -73.5067 109 -73.4649 110 -73.4916
111 -73.5090 112 -73.6672 113 -73.7696 114 -73.7658 115 -73.5336
116 -73.5776 117 -73.5864 118 -73.6108 119 -73.5429 120 -73.4990
121 -73.5522 122 -73.4935 123 -73.6669 124 -73.6965 125 -73.5728
126 -73.4293 127 -73.4278 128 -73.3408 129 -73.4523 130 -73.6993
131 -73.6087 132 -73.3941 133 -73.4321 134 -73.4832 135 -73.4611
136 -73.6671 137 -73.4632 138 -73.5970 139 -73.5390 140 -73.6122
141 -73.5529 142 -73.5699 143 -73.6189 144 -73.5468 145 -73.5095
146 -73.5372 147 -73.5822 148 -73.7571 149 -73.6051 150 -73.5374
151 -73.6690 152 -73.5958 153 -73.5830 154 -73.6381 155 -73.6110
156 -73.7633 157 -73.5060 158 -73.6802 159 -73.7878 160 -73.5816
161 -73.5539 162 -73.5996 163 -73.3410 164 -73.5049 165 -73.3855
166 -73.4612 167 -73.3851 168 -73.3766 169 -73.5705 170 -73.6360
171 -73.5058 172 -73.4483 173 -73.4233 174 -73.3663 175 -73.5490
176 -73.6275 177 -73.4505 178 -73.4484 179 -73.4748 180 -73.5013
181 -73.5412 182 -73.4921 183 -73.5436 184 -73.4915 185 -73.5347
186 -73.5985 187 -73.5714 188 -73.5193 189 -73.4981 190 -73.5641
191 -73.5069 192 -73.4945 193 -73.4824 194 -73.5293 195 -73.5067
196 -73.3180 197 -73.5703 198 -73.6010 199 -73.5014 200 -73.5562
201 -73.5381 202 -73.6075 203 -73.5912 204 -73.6120 205 -73.7127
206 -73.7907 207 -73.5413 208 -50.8670 209 -50.9361 210 -50.8844
211 -50.9165 212 -50.9704 213 -50.9166 214 -50.8101 215 -51.0049
216 -50.8148 217 -35.0680 218 -35.1320 219 -35.0596 220 -35.2062
221 -35.2211 222 -35.1127 223 -35.0356 224 -35.1487 225 -35.0524
226 -35.0809 227 -35.0925 228 -35.0498 229 -35.1316 230 -35.0544
231 -35.0814 232 -35.0135 233 -35.1232 234 -35.0909
E-fermi : 0.2524 XC(G=0): -8.4347 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2281 2.00000
2 -19.0787 2.00000
3 -19.0556 2.00000
4 -19.0247 2.00000
5 -19.0008 2.00000
6 -18.9745 2.00000
7 -18.9480 2.00000
8 -18.9087 2.00000
9 -18.8861 2.00000
10 -18.8595 2.00000
11 -18.8550 2.00000
12 -18.8461 2.00000
13 -18.8220 2.00000
14 -18.7974 2.00000
15 -18.7922 2.00000
16 -18.7508 2.00000
17 -18.7167 2.00000
18 -18.7156 2.00000
19 -18.7020 2.00000
20 -18.6911 2.00000
21 -18.6580 2.00000
22 -18.6388 2.00000
23 -18.6237 2.00000
24 -18.6021 2.00000
25 -18.5908 2.00000
26 -18.5745 2.00000
27 -18.5317 2.00000
28 -18.4898 2.00000
29 -18.4430 2.00000
30 -18.4303 2.00000
31 -18.4080 2.00000
32 -18.3680 2.00000
33 -18.3563 2.00000
34 -18.3231 2.00000
35 -18.3163 2.00000
36 -18.2605 2.00000
37 -18.2472 2.00000
38 -18.2306 2.00000
39 -18.1955 2.00000
40 -18.1338 2.00000
41 -18.1226 2.00000
42 -18.1051 2.00000
43 -18.0546 2.00000
44 -18.0251 2.00000
45 -18.0019 2.00000
46 -17.9746 2.00000
47 -17.9466 2.00000
48 -17.9123 2.00000
49 -17.8942 2.00000
50 -17.8922 2.00000
51 -17.8462 2.00000
52 -17.8397 2.00000
53 -17.8011 2.00000
54 -17.7917 2.00000
55 -17.7849 2.00000
56 -17.7597 2.00000
57 -17.7566 2.00000
58 -17.7413 2.00000
59 -17.7263 2.00000
60 -17.7099 2.00000
61 -17.6931 2.00000
62 -17.6657 2.00000
63 -17.6415 2.00000
64 -17.6286 2.00000
65 -17.6143 2.00000
66 -17.5985 2.00000
67 -17.5519 2.00000
68 -17.4936 2.00000
69 -17.4703 2.00000
70 -17.4537 2.00000
71 -17.4327 2.00000
72 -17.4120 2.00000
73 -17.3942 2.00000
74 -17.3767 2.00000
75 -17.3751 2.00000
76 -17.3699 2.00000
77 -17.3545 2.00000
78 -17.3440 2.00000
79 -17.3297 2.00000
80 -17.3220 2.00000
81 -17.3104 2.00000
82 -17.3069 2.00000
83 -17.3014 2.00000
84 -17.2952 2.00000
85 -17.2916 2.00000
86 -17.2863 2.00000
87 -17.2782 2.00000
88 -17.2753 2.00000
89 -17.2693 2.00000
90 -17.2631 2.00000
91 -17.2571 2.00000
92 -17.2511 2.00000
93 -17.2473 2.00000
94 -17.2449 2.00000
95 -17.2389 2.00000
96 -17.2328 2.00000
97 -17.2318 2.00000
98 -17.2204 2.00000
99 -17.2189 2.00000
100 -17.2137 2.00000
101 -17.2119 2.00000
102 -17.2015 2.00000
103 -17.1996 2.00000
104 -17.1962 2.00000
105 -17.1864 2.00000
106 -17.1843 2.00000
107 -17.1821 2.00000
108 -17.1757 2.00000
109 -17.1740 2.00000
110 -17.1698 2.00000
111 -17.1633 2.00000
112 -17.1605 2.00000
113 -17.1499 2.00000
114 -17.1467 2.00000
115 -17.1438 2.00000
116 -17.1397 2.00000
117 -17.1378 2.00000
118 -17.1300 2.00000
119 -17.1271 2.00000
120 -17.1232 2.00000
121 -17.1216 2.00000
122 -17.1179 2.00000
123 -17.1077 2.00000
124 -17.1067 2.00000
125 -17.1034 2.00000
126 -17.0894 2.00000
127 -17.0736 2.00000
128 -17.0723 2.00000
129 -17.0691 2.00000
130 -17.0683 2.00000
131 -17.0456 2.00000
132 -17.0290 2.00000
133 -16.9823 2.00000
134 -16.9767 2.00000
135 -16.9454 2.00000
136 -10.5342 2.00000
137 -10.5027 2.00000
138 -10.4903 2.00000
139 -10.4401 2.00000
140 -10.4036 2.00000
141 -10.3931 2.00000
142 -10.3575 2.00000
143 -10.3483 2.00000
144 -10.3336 2.00000
145 -9.1917 2.00000
146 -8.7541 2.00000
147 -8.7174 2.00000
148 -8.6793 2.00000
149 -8.6502 2.00000
150 -8.5560 2.00000
151 -8.5133 2.00000
152 -8.4122 2.00000
153 -8.3729 2.00000
154 -8.3285 2.00000
155 -8.3162 2.00000
156 -8.2905 2.00000
157 -8.2767 2.00000
158 -8.2035 2.00000
159 -8.1729 2.00000
160 -8.1648 2.00000
161 -8.1194 2.00000
162 -8.0977 2.00000
163 -8.0554 2.00000
164 -7.9449 2.00000
165 -7.9095 2.00000
166 -7.8783 2.00000
167 -7.8505 2.00000
168 -7.8373 2.00000
169 -7.8133 2.00000
170 -7.7291 2.00000
171 -7.7113 2.00000
172 -7.6694 2.00000
173 -7.6077 2.00000
174 -7.5486 2.00000
175 -7.4817 2.00000
176 -7.2626 2.00000
177 -7.2186 2.00000
178 -7.2079 2.00000
179 -7.1891 2.00000
180 -7.1385 2.00000
181 -7.1142 2.00000
182 -7.0921 2.00000
183 -7.0443 2.00000
184 -6.9691 2.00000
185 -6.9232 2.00000
186 -6.6567 2.00000
187 -6.6124 2.00000
188 -6.5979 2.00000
189 -6.5522 2.00000
190 -6.4940 2.00000
191 -6.4746 2.00000
192 -6.4494 2.00000
193 -6.4435 2.00000
194 -6.4124 2.00000
195 -6.3926 2.00000
196 -6.3598 2.00000
197 -6.2846 2.00000
198 -6.2595 2.00000
199 -6.2421 2.00000
200 -6.2078 2.00000
201 -6.1672 2.00000
202 -6.0922 2.00000
203 -6.0835 2.00000
204 -6.0553 2.00000
205 -6.0363 2.00000
206 -6.0136 2.00000
207 -5.9707 2.00000
208 -5.9291 2.00000
209 -5.9144 2.00000
210 -5.8791 2.00000
211 -5.7926 2.00000
212 -5.7715 2.00000
213 -5.7012 2.00000
214 -5.6973 2.00000
215 -5.6635 2.00000
216 -5.6220 2.00000
217 -5.4843 2.00000
218 -5.4517 2.00000
219 -5.4328 2.00000
220 -5.3857 2.00000
221 -5.3721 2.00000
222 -5.3684 2.00000
223 -5.3602 2.00000
224 -5.3388 2.00000
225 -5.3306 2.00000
226 -5.3053 2.00000
227 -5.2971 2.00000
228 -5.2768 2.00000
229 -5.2721 2.00000
230 -5.2583 2.00000
231 -5.2381 2.00000
232 -5.2269 2.00000
233 -5.2224 2.00000
234 -5.2091 2.00000
235 -5.2029 2.00000
236 -5.1994 2.00000
237 -5.1848 2.00000
238 -5.1801 2.00000
239 -5.1589 2.00000
240 -5.1501 2.00000
241 -5.1376 2.00000
242 -5.1330 2.00000
243 -5.1269 2.00000
244 -5.1232 2.00000
245 -5.1128 2.00000
246 -5.1114 2.00000
247 -5.0945 2.00000
248 -5.0911 2.00000
249 -5.0796 2.00000
250 -5.0729 2.00000
251 -5.0651 2.00000
252 -5.0643 2.00000
253 -5.0507 2.00000
254 -5.0440 2.00000
255 -5.0347 2.00000
256 -5.0279 2.00000
257 -5.0179 2.00000
258 -5.0099 2.00000
259 -4.9947 2.00000
260 -4.9871 2.00000
261 -4.9851 2.00000
262 -4.9776 2.00000
263 -4.9712 2.00000
264 -4.9523 2.00000
265 -4.9478 2.00000
266 -4.9434 2.00000
267 -4.9286 2.00000
268 -4.9211 2.00000
269 -4.9095 2.00000
270 -4.8934 2.00000
271 -4.8832 2.00000
272 -4.8656 2.00000
273 -4.8602 2.00000
274 -4.8433 2.00000
275 -4.8356 2.00000
276 -4.8180 2.00000
277 -4.7887 2.00000
278 -4.7736 2.00000
279 -4.7403 2.00000
280 -3.7557 2.00000
281 -3.6771 2.00000
282 -3.6417 2.00000
283 -3.6234 2.00000
284 -3.6075 2.00000
285 -3.5564 2.00000
286 -3.5173 2.00000
287 -3.5048 2.00000
288 -3.4956 2.00000
289 -3.4850 2.00000
290 -3.4332 2.00000
291 -3.4231 2.00000
292 -3.3917 2.00000
293 -3.3719 2.00000
294 -3.3540 2.00000
295 -3.3206 2.00000
296 -3.3167 2.00000
297 -3.2474 2.00000
298 -3.0557 2.00000
299 -3.0434 2.00000
300 -3.0254 2.00000
301 -3.0194 2.00000
302 -2.9967 2.00000
303 -2.9821 2.00000
304 -2.9673 2.00000
305 -2.9372 2.00000
306 -2.9320 2.00000
307 -2.9200 2.00000
308 -2.9114 2.00000
309 -2.9070 2.00000
310 -2.8922 2.00000
311 -2.8901 2.00000
312 -2.8786 2.00000
313 -2.8686 2.00000
314 -2.8637 2.00000
315 -2.8476 2.00000
316 -2.8430 2.00000
317 -2.8156 2.00000
318 -2.8082 2.00000
319 -2.7985 2.00000
320 -2.7889 2.00000
321 -2.7661 2.00000
322 -2.7426 2.00000
323 -2.7371 2.00000
324 -2.7291 2.00000
325 -2.7093 2.00000
326 -2.6978 2.00000
327 -2.6835 2.00000
328 -2.6584 2.00000
329 -2.6524 2.00000
330 -2.6382 2.00000
331 -2.6202 2.00000
332 -2.6099 2.00000
333 -2.5969 2.00000
334 -2.5814 2.00000
335 -2.5714 2.00000
336 -2.5603 2.00000
337 -2.5454 2.00000
338 -2.5400 2.00000
339 -2.5210 2.00000
340 -2.5122 2.00000
341 -2.5106 2.00000
342 -2.4982 2.00000
343 -2.4829 2.00000
344 -2.4784 2.00000
345 -2.4732 2.00000
346 -2.4526 2.00000
347 -2.4447 2.00000
348 -2.4394 2.00000
349 -2.4362 2.00000
350 -2.4122 2.00000
351 -2.4010 2.00000
352 -2.3903 2.00000
353 -2.3836 2.00000
354 -2.3778 2.00000
355 -2.3638 2.00000
356 -2.3541 2.00000
357 -2.3396 2.00000
358 -2.3346 2.00000
359 -2.3198 2.00000
360 -2.3109 2.00000
361 -2.2967 2.00000
362 -2.2787 2.00000
363 -2.2715 2.00000
364 -2.2573 2.00000
365 -2.2477 2.00000
366 -2.2342 2.00000
367 -2.2144 2.00000
368 -2.2122 2.00000
369 -2.1747 2.00000
370 -2.1718 2.00000
371 -2.1485 2.00000
372 -2.1458 2.00000
373 -2.1249 2.00000
374 -2.1209 2.00000
375 -2.1118 2.00000
376 -2.1012 2.00000
377 -2.0897 2.00000
378 -2.0827 2.00000
379 -2.0760 2.00000
380 -2.0560 2.00000
381 -2.0481 2.00000
382 -2.0388 2.00000
383 -2.0353 2.00000
384 -2.0259 2.00000
385 -2.0159 2.00000
386 -1.9998 2.00000
387 -1.9967 2.00000
388 -1.9909 2.00000
389 -1.9788 2.00000
390 -1.9696 2.00000
391 -1.9575 2.00000
392 -1.9487 2.00000
393 -1.9400 2.00000
394 -1.9279 2.00000
395 -1.9131 2.00000
396 -1.9007 2.00000
397 -1.8965 2.00000
398 -1.8849 2.00000
399 -1.8803 2.00000
400 -1.8706 2.00000
401 -1.8652 2.00000
402 -1.8571 2.00000
403 -1.8418 2.00000
404 -1.8319 2.00000
405 -1.8276 2.00000
406 -1.8155 2.00000
407 -1.8109 2.00000
408 -1.7951 2.00000
409 -1.7903 2.00000
410 -1.7764 2.00000
411 -1.7677 2.00000
412 -1.7659 2.00000
413 -1.7581 2.00000
414 -1.7408 2.00000
415 -1.7297 2.00000
416 -1.7177 2.00000
417 -1.7042 2.00000
418 -1.6999 2.00000
419 -1.6884 2.00000
420 -1.6817 2.00000
421 -1.6750 2.00000
422 -1.6655 2.00000
423 -1.6505 2.00000
424 -1.6493 2.00000
425 -1.6401 2.00000
426 -1.6320 2.00000
427 -1.6080 2.00000
428 -1.6062 2.00000
429 -1.6013 2.00000
430 -1.5863 2.00000
431 -1.5751 2.00000
432 -1.5706 2.00000
433 -1.5670 2.00000
434 -1.5638 2.00000
435 -1.5608 2.00000
436 -1.5412 2.00000
437 -1.5221 2.00000
438 -1.5077 2.00000
439 -1.4991 2.00000
440 -1.4884 2.00000
441 -1.4788 2.00000
442 -1.4700 2.00000
443 -1.4524 2.00000
444 -1.4340 2.00000
445 -1.4160 2.00000
446 -1.4071 2.00000
447 -1.3977 2.00000
448 -1.3829 2.00000
449 -1.3782 2.00000
450 -1.3704 2.00000
451 -1.3614 2.00000
452 -1.3547 2.00000
453 -1.3434 2.00000
454 -1.3322 2.00000
455 -1.3254 2.00000
456 -1.3131 2.00000
457 -1.2995 2.00000
458 -1.2975 2.00000
459 -1.2848 2.00000
460 -1.2733 2.00000
461 -1.2573 2.00000
462 -1.2491 2.00000
463 -1.2353 2.00000
464 -1.2189 2.00000
465 -1.2113 2.00000
466 -1.2085 2.00000
467 -1.2012 2.00000
468 -1.1871 2.00000
469 -1.1769 2.00000
470 -1.1719 2.00000
471 -1.1449 2.00000
472 -1.1276 2.00000
473 -1.1217 2.00000
474 -1.1028 2.00000
475 -1.0881 2.00000
476 -1.0838 2.00000
477 -1.0690 2.00000
478 -1.0517 2.00000
479 -1.0436 2.00000
480 -1.0238 2.00000
481 -1.0145 2.00000
482 -0.9969 2.00000
483 -0.9797 2.00000
484 -0.9628 2.00000
485 -0.9575 2.00000
486 -0.9401 2.00000
487 -0.9320 2.00000
488 -0.9229 2.00000
489 -0.9078 2.00000
490 -0.9068 2.00000
491 -0.8862 2.00000
492 -0.8780 2.00000
493 -0.8743 2.00000
494 -0.8675 2.00000
495 -0.8526 2.00000
496 -0.8390 2.00000
497 -0.8354 2.00000
498 -0.8192 2.00000
499 -0.8132 2.00000
500 -0.8070 2.00000
501 -0.7922 2.00000
502 -0.7812 2.00000
503 -0.7757 2.00000
504 -0.7622 2.00000
505 -0.7412 2.00000
506 -0.7382 2.00000
507 -0.7325 2.00000
508 -0.7175 2.00000
509 -0.7123 2.00000
510 -0.7046 2.00000
511 -0.6991 2.00000
512 -0.6951 2.00000
513 -0.6828 2.00000
514 -0.6785 2.00000
515 -0.6655 2.00000
516 -0.6560 2.00000
517 -0.6407 2.00000
518 -0.6248 2.00000
519 -0.6175 2.00000
520 -0.6028 2.00000
521 -0.5964 2.00000
522 -0.5888 2.00000
523 -0.5754 2.00000
524 -0.5718 2.00000
525 -0.5668 2.00000
526 -0.5619 2.00000
527 -0.5383 2.00000
528 -0.5296 2.00000
529 -0.5253 2.00000
530 -0.5106 2.00000
531 -0.5011 2.00000
532 -0.4830 2.00000
533 -0.4766 2.00000
534 -0.4390 2.00001
535 -0.4335 2.00001
536 -0.4313 2.00001
537 -0.4229 2.00002
538 -0.4167 2.00002
539 -0.4014 2.00004
540 -0.3871 2.00006
541 -0.3801 2.00007
542 -0.3675 2.00011
543 -0.3624 2.00012
544 -0.3427 2.00021
545 -0.3263 2.00033
546 -0.3228 2.00037
547 -0.3135 2.00047
548 -0.3064 2.00056
549 -0.2977 2.00070
550 -0.2822 2.00103
551 -0.2680 2.00145
552 -0.2612 2.00170
553 -0.2424 2.00260
554 -0.2373 2.00291
555 -0.2255 2.00374
556 -0.2142 2.00472
557 -0.2014 2.00610
558 -0.1781 2.00947
559 -0.1581 2.01345
560 -0.1191 2.02463
561 -0.1070 2.02910
562 -0.0973 2.03298
563 -0.0912 2.03553
564 -0.0804 2.04028
565 -0.0583 2.05041
566 -0.0485 2.05488
567 -0.0351 2.06063
568 -0.0026 2.07019
569 0.0182 2.06997
570 0.0587 2.04309
571 0.0621 2.03865
572 0.0715 2.02436
573 0.0983 1.96423
574 0.1146 1.91200
575 0.1357 1.82494
576 0.1639 1.67379
577 5.6881 0.00000
578 6.6801 0.00000
579 6.7144 0.00000
580 6.7272 0.00000
581 6.7594 0.00000
582 6.8245 0.00000
583 6.8672 0.00000
584 7.3171 0.00000
585 7.3866 0.00000
586 7.4204 0.00000
587 7.4581 0.00000
588 7.4725 0.00000
589 7.4830 0.00000
590 7.5057 0.00000
591 7.5136 0.00000
592 7.5325 0.00000
593 7.5676 0.00000
594 7.6118 0.00000
595 7.6297 0.00000
596 7.9076 0.00000
597 7.9379 0.00000
598 7.9737 0.00000
599 8.0062 0.00000
600 8.0396 0.00000
601 8.0551 0.00000
602 8.0703 0.00000
603 8.1270 0.00000
604 8.1446 0.00000
605 8.1721 0.00000
606 8.2141 0.00000
607 8.2220 0.00000
608 8.2607 0.00000
609 8.3027 0.00000
610 8.3294 0.00000
611 8.3370 0.00000
612 8.3822 0.00000
613 8.4010 0.00000
614 8.4224 0.00000
615 8.4409 0.00000
616 8.4510 0.00000
617 8.4803 0.00000
618 8.5158 0.00000
619 8.5633 0.00000
620 8.5826 0.00000
621 8.5966 0.00000
622 8.6296 0.00000
623 8.6445 0.00000
624 8.6579 0.00000
625 8.6851 0.00000
626 8.7120 0.00000
627 8.7386 0.00000
628 8.7491 0.00000
629 8.7611 0.00000
630 8.7712 0.00000
631 8.7856 0.00000
632 8.8022 0.00000
633 8.8462 0.00000
634 8.8815 0.00000
635 8.9110 0.00000
636 8.9203 0.00000
637 8.9431 0.00000
638 8.9587 0.00000
639 8.9863 0.00000
640 9.0082 0.00000
641 9.0136 0.00000
642 9.0216 0.00000
643 9.0552 0.00000
644 9.0673 0.00000
645 9.0826 0.00000
646 9.0964 0.00000
647 9.1157 0.00000
648 9.1233 0.00000
649 9.1377 0.00000
650 9.1469 0.00000
651 9.1925 0.00000
652 9.1984 0.00000
653 9.2140 0.00000
654 9.2290 0.00000
655 9.2376 0.00000
656 9.2507 0.00000
657 9.2706 0.00000
658 9.2911 0.00000
659 9.3048 0.00000
660 9.3164 0.00000
661 9.3313 0.00000
662 9.3533 0.00000
663 9.3545 0.00000
664 9.3723 0.00000
665 9.3800 0.00000
666 9.4060 0.00000
667 9.4130 0.00000
668 9.4277 0.00000
669 9.4433 0.00000
670 9.4604 0.00000
671 9.4774 0.00000
672 9.4856 0.00000
673 9.5142 0.00000
674 9.5174 0.00000
675 9.5316 0.00000
676 9.5457 0.00000
677 9.5549 0.00000
678 9.5688 0.00000
679 9.5988 0.00000
680 9.6011 0.00000
681 9.6081 0.00000
682 9.6215 0.00000
683 9.6361 0.00000
684 9.6508 0.00000
685 9.6644 0.00000
686 9.6760 0.00000
687 9.6943 0.00000
688 9.7097 0.00000
689 9.7131 0.00000
690 9.7265 0.00000
691 9.7358 0.00000
692 9.7499 0.00000
693 9.7589 0.00000
694 9.7675 0.00000
695 9.7904 0.00000
696 9.8185 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.905 26.379 0.000 -0.002 -0.000 0.001 -0.005 -0.001
26.379 36.813 0.001 -0.003 -0.000 0.001 -0.006 -0.001
0.000 0.001 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.000 -0.000 0.000 -0.000 4.236 0.000 -0.000 7.897
0.001 0.001 7.898 -0.001 0.000 14.736 -0.001 0.001
-0.005 -0.006 -0.001 7.898 -0.000 -0.001 14.737 -0.000
-0.001 -0.001 0.000 -0.000 7.897 0.001 -0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.131 -6.944 0.108 0.196 0.123 -0.041 -0.079 -0.049
-6.944 3.803 -0.075 -0.109 -0.080 0.025 0.044 0.029
0.108 -0.075 5.975 0.040 -0.290 -1.964 -0.012 0.112
0.196 -0.109 0.040 6.446 -0.106 -0.012 -2.153 0.037
0.123 -0.080 -0.290 -0.106 5.707 0.112 0.037 -1.861
-0.041 0.025 -1.964 -0.012 0.112 0.665 0.005 -0.043
-0.079 0.044 -0.012 -2.153 0.037 0.005 0.739 -0.014
-0.049 0.029 0.112 0.037 -1.861 -0.043 -0.014 0.627
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13840.37361-13498.91380-11105.68154 160.82779 352.18574 165.81777
Hartree 9392.30609 9510.93774 10050.13495 77.47284 168.51317 66.60491
E(xc) -5308.56518 -5307.90399 -5305.18902 0.13227 0.33598 0.15913
Local -12378.22680-12797.42174-15516.20607 -234.34005 -495.09601 -216.78178
n-local -1145.89760 -1147.53675 -1055.82722 2.41001 3.32134 1.79911
augment 587.56463 586.30779 566.34407 -0.48039 -1.72763 -1.02812
Kinetic 21253.09839 21207.73803 20838.59838 -4.09369 -40.90047 -22.83336
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4480646 -18.1467259 -99.1804572 1.9287922 -13.3678695 -6.2623389
in kB -5.7424840 -9.1026114 -49.7500851 0.9675049 -6.7054807 -3.1412629
external PRESSURE = -21.5317268 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.236E-01 -.185E+02 0.123E+02 0.132E+00 0.184E+02 -.112E+02 -.115E+00 0.215E+00 -.107E+01 0.321E-03 -.893E-04 -.793E-03
0.880E+01 -.287E+01 -.573E+01 -.907E+01 0.467E+01 0.599E+01 0.309E+00 -.169E+01 -.178E+00 -.484E-03 0.447E-03 0.137E-03
0.896E+01 0.550E-02 0.586E+01 -.819E+01 0.287E+00 -.521E+01 -.816E+00 -.239E+00 -.538E+00 -.954E-03 0.289E-03 0.108E-02
0.878E+01 -.371E+01 -.958E+01 -.958E+01 0.361E+01 0.945E+01 0.704E+00 0.120E+00 0.796E-01 -.150E-02 -.414E-03 -.111E-04
0.414E+02 -.740E+01 0.417E+02 -.433E+02 0.524E+01 -.442E+02 0.201E+01 0.214E+01 0.249E+01 -.124E-02 0.485E-03 0.166E-03
0.483E+01 -.524E+02 0.405E+02 -.738E+01 0.549E+02 -.438E+02 0.268E+01 -.241E+01 0.328E+01 0.106E-02 -.557E-03 -.798E-03
0.715E+01 0.143E+02 0.120E+02 -.618E+01 -.130E+02 -.107E+02 -.111E+01 -.114E+01 -.134E+01 -.115E-02 -.513E-03 -.505E-03
-.127E+02 0.518E+02 -.215E+02 0.108E+02 -.555E+02 0.230E+02 0.193E+01 0.377E+01 -.147E+01 0.255E-04 -.178E-02 -.772E-04
-.447E+01 0.755E+01 0.391E+00 0.330E+01 -.738E+01 -.598E+00 0.122E+01 -.206E+00 0.347E+00 -.143E-02 0.972E-03 0.765E-03
0.556E+02 0.358E+01 -.477E+02 -.569E+02 -.189E+01 0.502E+02 0.132E+01 -.181E+01 -.257E+01 -.188E-02 -.113E-02 0.368E-03
0.123E+02 0.164E+01 0.175E+01 -.116E+02 -.129E+01 -.172E+01 -.786E+00 -.144E+00 -.405E-01 -.286E-02 0.409E-03 0.297E-03
0.874E+01 -.499E+01 -.759E+01 -.945E+01 0.404E+01 0.679E+01 0.743E+00 0.947E+00 0.930E+00 -.244E-02 -.660E-04 -.471E-04
-.631E+02 0.892E+01 0.265E+02 0.660E+02 -.841E+01 -.273E+02 -.300E+01 -.441E+00 0.646E+00 -.175E-02 -.930E-03 -.647E-03
0.127E+02 0.113E+02 -.376E+01 -.119E+02 -.121E+02 0.317E+01 -.759E+00 0.678E+00 0.580E+00 0.367E-03 -.664E-03 0.312E-03
-.240E+01 0.391E+01 0.113E+01 0.268E+01 -.385E+01 -.195E+01 -.385E+00 -.630E-01 0.893E+00 -.184E-02 -.153E-03 0.687E-05
0.927E+01 -.622E+01 -.420E+01 -.968E+01 0.495E+01 0.383E+01 0.385E+00 0.129E+01 0.486E+00 -.104E-02 0.617E-04 0.662E-03
-.420E+02 0.131E+02 0.204E+02 0.463E+02 -.123E+02 -.217E+02 -.437E+01 -.801E+00 0.144E+01 -.640E-03 -.870E-04 0.101E-02
0.417E+02 0.626E+01 -.425E+02 -.442E+02 -.336E+01 0.450E+02 0.253E+01 -.288E+01 -.258E+01 -.151E-02 0.311E-03 -.267E-03
-.744E+01 0.601E+01 -.112E+02 0.607E+01 -.530E+01 0.102E+02 0.136E+01 -.695E+00 0.108E+01 -.772E-03 -.565E-03 -.654E-04
0.247E+02 -.370E+01 -.125E+02 -.231E+02 0.221E+01 0.107E+02 -.158E+01 0.139E+01 0.184E+01 -.857E-03 0.598E-03 -.395E-03
-.435E+02 0.767E+01 0.275E+02 0.485E+02 -.716E+01 -.286E+02 -.503E+01 -.558E+00 0.114E+01 -.202E-02 0.207E-03 -.671E-03
0.464E+02 0.753E+01 -.427E+02 -.481E+02 -.438E+01 0.446E+02 0.166E+01 -.312E+01 -.187E+01 -.478E-03 0.187E-02 0.370E-03
-.836E-01 -.702E+01 0.375E+00 -.617E+00 0.745E+01 -.141E+01 0.616E+00 -.514E+00 0.111E+01 -.496E-03 0.379E-03 0.584E-03
0.980E+01 -.724E+01 -.380E+01 -.887E+01 0.580E+01 0.322E+01 -.919E+00 0.140E+01 0.665E+00 0.249E-03 0.137E-02 0.143E-02
0.679E+01 -.236E+02 0.169E+02 -.581E+01 0.227E+02 -.158E+02 -.876E+00 0.105E+01 -.110E+01 0.428E-03 -.208E-03 -.199E-02
-.146E+02 -.994E-01 0.384E+01 0.135E+02 0.561E+00 -.277E+01 0.113E+01 -.535E+00 -.959E+00 0.114E-02 -.192E-03 0.992E-03
0.413E+01 0.702E+00 0.146E+02 -.418E+01 -.112E+01 -.139E+02 0.215E-01 0.532E+00 -.718E+00 0.103E-03 -.877E-03 -.130E-02
-.269E+01 0.557E+01 0.389E+01 0.272E+01 -.500E+01 -.392E+01 -.231E-02 -.548E+00 0.353E-01 0.101E-02 -.323E-03 -.751E-03
0.112E+02 -.968E+01 -.454E+01 -.976E+01 0.972E+01 0.483E+01 -.141E+01 0.262E-01 -.362E+00 0.832E-03 0.208E-04 0.125E-02
-.190E+00 -.530E+02 0.528E+02 -.270E+01 0.548E+02 -.550E+02 0.286E+01 -.175E+01 0.211E+01 -.580E-03 0.539E-04 -.543E-03
0.124E+02 0.792E+01 -.261E+01 -.117E+02 -.799E+01 0.348E+01 -.718E+00 0.139E+00 -.101E+01 0.648E-03 -.179E-02 0.593E-03
-.480E+01 0.578E+02 -.258E+02 0.371E+01 -.618E+02 0.270E+02 0.113E+01 0.408E+01 -.127E+01 0.999E-03 -.148E-02 0.673E-04
-.842E+01 0.562E+01 -.461E+01 0.765E+01 -.541E+01 0.368E+01 0.864E+00 -.156E+00 0.983E+00 0.128E-02 -.717E-03 -.301E-03
0.888E+01 0.623E+01 -.448E+01 -.714E+01 -.593E+01 0.312E+01 -.166E+01 -.302E+00 0.129E+01 0.226E-02 -.663E-03 0.675E-03
-.252E+02 0.571E+01 -.381E+02 0.275E+02 -.795E+01 0.411E+02 -.233E+01 0.228E+01 -.319E+01 0.112E-02 0.731E-03 -.106E-02
0.445E+02 -.120E+02 0.263E+02 -.487E+02 0.103E+02 -.277E+02 0.435E+01 0.173E+01 0.157E+01 0.270E-02 0.121E-02 -.148E-02
-.609E+01 0.107E+02 -.324E+01 0.481E+01 -.106E+02 0.272E+01 0.135E+01 -.606E-01 0.399E+00 0.641E-03 -.166E-02 0.283E-03
-.818E+01 0.111E+02 -.723E+01 0.800E+01 -.118E+02 0.707E+01 0.297E+00 0.650E+00 0.149E+00 0.130E-02 -.478E-03 0.221E-03
0.101E+02 0.178E+01 -.867E+00 -.973E+01 -.161E+01 0.722E+00 -.389E+00 -.129E+00 0.192E+00 0.402E-03 -.327E-04 0.107E-02
0.125E+01 0.594E+01 -.189E+01 -.823E+00 -.622E+01 0.183E+01 -.439E+00 0.266E+00 0.170E+00 0.192E-02 -.436E-03 0.955E-03
0.583E+01 -.479E+01 -.438E+01 -.527E+01 0.314E+01 0.432E+01 -.430E+00 0.165E+01 0.550E-01 0.721E-03 0.116E-02 -.509E-03
-.686E+01 0.344E+01 0.765E+01 0.632E+01 -.375E+01 -.746E+01 0.692E+00 0.282E+00 -.150E+00 0.255E-02 0.361E-03 -.998E-03
-.586E+01 0.925E+01 0.173E+01 0.444E+01 -.748E+01 -.136E+01 0.150E+01 -.163E+01 -.379E+00 0.647E-03 0.513E-03 -.158E-02
0.142E+02 0.106E+00 -.133E+02 -.122E+02 -.430E+00 0.121E+02 -.214E+01 0.341E+00 0.130E+01 0.101E-02 -.272E-03 -.362E-04
0.106E+02 -.192E+01 0.321E+01 -.970E+01 0.154E+01 -.327E+01 -.781E+00 0.390E+00 0.248E-01 0.111E-02 0.154E-02 0.302E-03
-.953E+01 0.652E+01 -.407E+00 0.959E+01 -.687E+01 0.584E+00 -.291E-01 0.278E+00 -.120E+00 0.844E-03 0.921E-03 0.667E-03
-.560E+01 -.500E+01 -.159E+01 0.493E+01 0.587E+01 0.124E+01 0.720E+00 -.759E+00 0.335E+00 0.586E-03 0.153E-02 0.187E-02
0.165E+01 -.105E+02 0.284E+01 -.476E+00 0.103E+02 -.222E+01 -.110E+01 0.119E+00 -.637E+00 0.315E-04 0.134E-02 0.103E-02
-.275E+01 -.153E+02 0.127E+02 0.342E+01 0.156E+02 -.120E+02 -.644E+00 -.182E+00 -.700E+00 -.966E-03 0.386E-03 -.103E-02
-.592E+02 -.491E+01 -.224E+02 0.630E+02 0.380E+01 0.240E+02 -.392E+01 0.109E+01 -.169E+01 -.701E-03 0.438E-03 0.537E-03
-.278E+01 -.621E+01 0.942E+01 0.319E+01 0.582E+01 -.903E+01 -.392E+00 0.489E+00 -.413E+00 0.706E-03 0.120E-02 -.496E-04
-.158E+02 0.277E+01 0.157E+01 0.151E+02 -.325E+01 -.109E+01 0.577E+00 0.417E+00 -.591E+00 -.503E-03 0.865E-03 0.626E-03
-.583E+00 -.277E+01 -.598E+01 0.234E+01 0.317E+01 0.592E+01 -.170E+01 -.294E+00 0.460E-01 0.528E-03 0.499E-03 0.479E-03
-.395E+01 -.603E+02 0.451E+02 0.150E+01 0.616E+02 -.472E+02 0.243E+01 -.131E+01 0.201E+01 -.310E-03 -.315E-03 -.139E-02
0.862E+00 0.143E+02 -.529E+01 -.537E+00 -.141E+02 0.619E+01 -.387E+00 -.193E+00 -.955E+00 0.529E-03 -.616E-03 -.151E-03
-.190E+02 0.550E+02 -.229E+02 0.174E+02 -.588E+02 0.239E+02 0.160E+01 0.392E+01 -.976E+00 -.971E-03 -.602E-03 -.127E-02
-.843E+01 0.667E+01 -.181E+01 0.790E+01 -.627E+01 0.162E+01 0.585E+00 -.501E+00 0.297E+00 0.240E-03 0.152E-02 0.128E-02
-.814E+01 0.701E+01 -.289E+01 0.985E+01 -.774E+01 0.218E+01 -.171E+01 0.719E+00 0.641E+00 -.118E-02 0.503E-03 -.306E-04
-.985E+00 0.785E+00 0.723E+01 0.943E+00 -.565E+00 -.706E+01 -.400E-02 -.209E+00 -.175E+00 0.189E-02 -.364E-03 -.337E-04
-.122E+02 0.214E+01 0.581E+01 0.116E+02 -.236E+01 -.564E+01 0.787E+00 0.187E+00 -.123E+00 -.698E-03 0.832E-03 -.434E-03
-.245E+02 -.202E+00 -.853E+01 0.228E+02 -.511E+00 0.767E+01 0.180E+01 0.716E+00 0.795E+00 0.197E-02 -.956E-03 -.374E-04
-.211E+01 0.548E+01 -.279E+01 0.259E+01 -.648E+01 0.291E+01 -.448E+00 0.964E+00 -.651E-01 -.851E-03 0.104E-02 0.185E-03
-.242E+01 0.138E+01 -.335E+01 0.273E+01 -.988E+00 0.347E+01 -.337E+00 -.340E+00 -.125E+00 0.152E-02 0.588E-05 -.137E-04
-.401E+01 0.894E+01 -.104E+02 0.423E+01 -.831E+01 0.998E+01 -.236E+00 -.520E+00 0.505E+00 -.391E-03 -.278E-03 0.108E-03
-.504E+02 0.123E+02 0.188E+02 0.550E+02 -.107E+02 -.200E+02 -.447E+01 -.166E+01 0.132E+01 -.396E-03 -.186E-02 0.940E-03
-.180E+02 0.363E+01 0.637E+01 0.177E+02 -.332E+01 -.585E+01 0.230E+00 -.339E+00 -.576E+00 -.134E-02 -.102E-02 -.104E-02
-.162E+02 -.298E+01 -.864E+00 0.152E+02 0.290E+01 0.644E+00 0.977E+00 0.114E+00 0.202E+00 0.586E-03 -.695E-03 0.246E-03
0.203E+01 0.920E+00 -.482E+01 -.693E+00 -.122E+00 0.516E+01 -.143E+01 -.846E+00 -.299E+00 -.285E-03 -.142E-02 0.853E-03
-.128E+01 -.664E+01 -.105E+01 0.228E+01 0.650E+01 0.116E+01 -.993E+00 0.151E+00 -.171E+00 0.148E-02 0.884E-04 -.653E-03
0.252E+02 -.244E+01 -.353E+02 -.271E+02 0.413E+01 0.386E+02 0.188E+01 -.181E+01 -.317E+01 -.803E-03 -.445E-03 -.296E-03
-.841E+01 -.114E+02 -.735E+01 0.768E+01 0.114E+02 0.635E+01 0.735E+00 -.384E-01 0.930E+00 0.313E-03 0.706E-03 -.146E-03
0.102E+02 0.575E+01 0.827E+01 -.871E+01 -.500E+01 -.791E+01 -.153E+01 -.955E+00 -.240E+00 -.361E-03 0.224E-03 0.128E-03
0.125E+02 -.650E+02 -.689E+02 -.154E+02 0.785E+02 0.851E+02 0.291E+01 -.136E+02 -.162E+02 -.395E-03 -.180E-02 0.105E-02
0.123E+02 0.257E+02 0.520E+02 -.115E+02 -.370E+02 -.673E+02 -.665E+00 0.112E+02 0.153E+02 -.111E-02 -.212E-02 0.175E-02
-.647E+01 -.498E+02 0.812E+02 0.876E+01 0.613E+02 -.965E+02 -.229E+01 -.116E+02 0.153E+02 0.516E-03 -.387E-02 -.221E-02
0.376E+02 0.323E+02 -.104E+03 -.385E+02 -.430E+02 0.121E+03 0.979E+00 0.109E+02 -.173E+02 -.173E-02 0.883E-03 0.308E-02
0.590E+02 -.235E+01 0.760E+02 -.717E+02 0.365E+01 -.913E+02 0.128E+02 -.127E+01 0.152E+02 -.708E-03 -.126E-02 -.146E-02
0.531E+02 0.146E+02 -.781E+02 -.654E+02 -.189E+02 0.935E+02 0.123E+02 0.427E+01 -.153E+02 -.980E-03 0.245E-04 0.284E-02
-.477E+01 -.674E+02 -.574E+02 0.161E+02 0.787E+02 0.715E+02 -.114E+02 -.114E+02 -.141E+02 -.213E-02 0.573E-03 0.296E-02
-.345E+02 -.659E+02 -.391E+02 0.482E+02 0.769E+02 0.527E+02 -.136E+02 -.110E+02 -.137E+02 -.156E-02 0.315E-03 0.816E-03
0.255E+02 -.242E+02 0.771E+02 -.300E+02 0.318E+02 -.898E+02 0.452E+01 -.758E+01 0.127E+02 -.143E-02 0.519E-03 0.869E-03
-.920E+00 0.954E+02 -.749E+02 0.354E+01 -.110E+03 0.922E+02 -.269E+01 0.142E+02 -.173E+02 0.653E-03 -.416E-02 -.240E-02
0.484E+02 0.358E+02 0.421E+02 -.590E+02 -.405E+02 -.547E+02 0.105E+02 0.476E+01 0.126E+02 0.696E-03 -.279E-02 0.455E-03
0.367E+02 -.117E+02 -.713E+02 -.466E+02 0.189E+02 0.874E+02 0.100E+02 -.718E+01 -.160E+02 -.101E-02 -.233E-02 -.893E-03
-.417E+02 -.676E+01 -.447E+02 0.534E+02 -.189E+00 0.612E+02 -.117E+02 0.701E+01 -.165E+02 0.223E-02 -.129E-02 -.187E-02
-.268E+02 -.377E+02 0.906E+02 0.382E+02 0.381E+02 -.106E+03 -.114E+02 -.336E+00 0.152E+02 -.116E-02 -.174E-02 -.210E-02
-.549E+01 -.240E+02 -.515E+02 0.758E+01 0.339E+02 0.644E+02 -.204E+01 -.998E+01 -.129E+02 -.179E-02 0.204E-02 0.133E-02
0.164E+02 0.640E+02 0.562E+02 -.120E+02 -.782E+02 -.739E+02 -.452E+01 0.143E+02 0.178E+02 -.222E-02 -.106E-04 -.958E-04
0.156E+02 -.408E+02 0.651E+02 -.179E+02 0.520E+02 -.798E+02 0.228E+01 -.112E+02 0.146E+02 -.374E-02 0.414E-02 0.199E-02
0.300E+02 0.200E+02 -.825E+02 -.308E+02 -.304E+02 0.965E+02 0.747E+00 0.104E+02 -.139E+02 -.323E-02 -.429E-03 -.122E-02
0.463E+02 -.441E+02 0.772E+02 -.605E+02 0.537E+02 -.950E+02 0.142E+02 -.960E+01 0.179E+02 -.856E-03 0.611E-03 -.140E-02
0.583E+02 0.302E+02 -.935E+02 -.726E+02 -.370E+02 0.113E+03 0.143E+02 0.678E+01 -.191E+02 -.320E-02 -.205E-03 0.935E-03
-.100E+03 0.460E+02 0.738E+02 0.116E+03 -.537E+02 -.914E+02 -.156E+02 0.777E+01 0.176E+02 -.254E-02 -.666E-03 0.604E-03
-.288E+02 -.169E+02 -.241E+02 0.319E+02 0.258E+02 0.354E+02 -.310E+01 -.914E+01 -.113E+02 -.180E-02 -.142E-02 -.109E-03
0.804E+01 0.548E+02 0.708E+02 -.685E+01 -.677E+02 -.876E+02 -.117E+01 0.129E+02 0.169E+02 -.621E-03 0.360E-03 -.140E-02
0.338E+02 -.191E+02 0.687E+02 -.477E+02 0.256E+02 -.829E+02 0.138E+02 -.648E+01 0.142E+02 -.244E-02 -.144E-02 -.175E-02
0.491E+02 0.247E+02 -.890E+02 -.551E+02 -.356E+02 0.105E+03 0.608E+01 0.109E+02 -.160E+02 -.104E-02 0.225E-02 0.324E-03
0.595E+02 -.234E+02 0.709E+02 -.720E+02 0.299E+02 -.857E+02 0.126E+02 -.642E+01 0.148E+02 -.812E-03 0.270E-03 0.791E-03
0.436E+02 0.418E+02 -.588E+02 -.547E+02 -.516E+02 0.713E+02 0.111E+02 0.974E+01 -.125E+02 -.320E-02 0.580E-04 -.896E-03
-.305E+02 -.161E+02 -.634E+02 0.432E+02 0.237E+02 0.776E+02 -.126E+02 -.764E+01 -.142E+02 0.162E-02 0.722E-04 -.149E-02
-.419E+02 0.299E+02 0.695E+02 0.543E+02 -.349E+02 -.861E+02 -.124E+02 0.507E+01 0.165E+02 -.298E-02 0.645E-03 -.136E-02
-.226E+02 -.431E+02 -.452E+02 0.280E+02 0.539E+02 0.601E+02 -.540E+01 -.109E+02 -.149E+02 -.337E-02 0.206E-02 -.491E-03
-.480E+01 0.648E+02 0.511E+02 0.122E+02 -.772E+02 -.685E+02 -.746E+01 0.125E+02 0.175E+02 -.158E-02 0.318E-03 -.605E-03
0.281E+02 -.108E+02 0.576E+02 -.368E+02 0.181E+02 -.714E+02 0.856E+01 -.723E+01 0.138E+02 -.889E-03 -.865E-03 -.841E-03
0.197E+02 0.258E+02 -.654E+02 -.210E+02 -.360E+02 0.787E+02 0.126E+01 0.102E+02 -.134E+02 -.798E-03 0.465E-03 0.368E-04
0.722E+02 -.278E+02 0.784E+02 -.877E+02 0.347E+02 -.983E+02 0.155E+02 -.685E+01 0.200E+02 -.243E-04 0.306E-03 -.187E-02
0.532E+02 0.355E+02 -.766E+02 -.646E+02 -.427E+02 0.917E+02 0.113E+02 0.726E+01 -.152E+02 -.220E-02 -.325E-03 -.421E-04
-.840E+02 0.195E+02 0.699E+02 0.979E+02 -.238E+02 -.848E+02 -.138E+02 0.436E+01 0.149E+02 -.282E-02 -.105E-02 -.526E-03
-.540E+02 -.320E+02 -.288E+02 0.637E+02 0.400E+02 0.414E+02 -.970E+01 -.792E+01 -.125E+02 -.304E-02 0.442E-03 -.420E-03
-.207E+02 0.640E+02 0.754E+02 0.299E+02 -.796E+02 -.951E+02 -.928E+01 0.157E+02 0.197E+02 -.415E-03 0.328E-02 0.189E-02
0.484E+02 -.133E+02 0.564E+02 -.613E+02 0.180E+02 -.668E+02 0.128E+02 -.473E+01 0.104E+02 -.124E-02 0.902E-03 0.330E-04
-.299E+02 0.303E-01 -.550E+02 0.379E+02 -.119E+02 0.696E+02 -.802E+01 0.118E+02 -.146E+02 0.103E-02 0.715E-03 0.342E-03
0.496E+02 -.529E+02 0.635E+02 -.641E+02 0.631E+02 -.791E+02 0.145E+02 -.102E+02 0.155E+02 -.475E-03 0.152E-02 0.341E-02
0.598E+02 0.377E+02 -.726E+02 -.733E+02 -.466E+02 0.889E+02 0.134E+02 0.903E+01 -.163E+02 -.351E-03 0.145E-02 0.101E-02
-.506E+02 0.630E+02 0.469E+02 0.627E+02 -.753E+02 -.588E+02 -.121E+02 0.123E+02 0.119E+02 -.183E-02 0.545E-03 -.102E-02
0.108E+02 -.742E+02 -.756E+02 -.122E+02 0.885E+02 0.953E+02 0.128E+01 -.146E+02 -.197E+02 0.423E-03 -.983E-03 -.225E-02
0.138E+02 0.373E+02 0.682E+02 -.188E+02 -.502E+02 -.838E+02 0.501E+01 0.130E+02 0.156E+02 0.102E-02 -.143E-02 0.167E-02
-.272E+02 -.493E+02 0.865E+02 0.350E+02 0.606E+02 -.102E+03 -.795E+01 -.113E+02 0.156E+02 0.153E-02 -.368E-02 -.410E-02
-.539E+00 0.523E+02 -.692E+02 -.393E+00 -.653E+02 0.857E+02 0.960E+00 0.130E+02 -.165E+02 0.325E-02 0.218E-02 0.370E-02
0.339E+02 -.192E+02 0.720E+02 -.449E+02 0.233E+02 -.860E+02 0.109E+02 -.416E+01 0.139E+02 0.987E-03 0.229E-04 -.120E-02
0.400E+02 -.113E+02 -.562E+02 -.514E+02 0.155E+02 0.712E+02 0.114E+02 -.425E+01 -.149E+02 0.930E-03 -.415E-03 -.794E-03
-.499E+02 -.260E+02 -.846E+02 0.647E+02 0.309E+02 0.102E+03 -.150E+02 -.492E+01 -.172E+02 0.947E-03 -.681E-03 0.328E-02
-.308E+02 0.105E+02 0.617E+02 0.447E+02 -.162E+02 -.772E+02 -.139E+02 0.560E+01 0.155E+02 0.326E-03 0.109E-02 0.155E-02
-.960E+00 -.555E+02 -.729E+02 0.130E+01 0.670E+02 0.879E+02 -.289E+00 -.116E+02 -.149E+02 0.194E-03 0.519E-03 0.249E-02
0.207E+01 -.396E+02 0.460E+02 0.883E+00 0.501E+02 -.583E+02 -.303E+01 -.104E+02 0.123E+02 0.139E-02 -.559E-04 0.332E-02
-.148E+02 0.965E+02 -.719E+02 0.179E+02 -.111E+03 0.877E+02 -.315E+01 0.143E+02 -.158E+02 0.499E-03 -.370E-02 -.217E-02
0.375E+02 0.552E+02 0.313E+02 -.475E+02 -.627E+02 -.439E+02 0.991E+01 0.753E+01 0.127E+02 0.177E-02 -.124E-02 -.121E-03
0.256E+02 -.253E+02 -.675E+02 -.322E+02 0.378E+02 0.814E+02 0.668E+01 -.124E+02 -.139E+02 0.140E-02 -.324E-02 0.114E-02
-.509E+02 -.374E+01 -.366E+02 0.641E+02 -.407E+01 0.536E+02 -.132E+02 0.790E+01 -.170E+02 0.634E-03 -.123E-02 -.247E-02
-.740E+01 -.473E+02 0.894E+02 0.160E+02 0.501E+02 -.103E+03 -.872E+01 -.277E+01 0.134E+02 -.306E-04 -.148E-02 -.219E-02
0.131E+02 -.203E+02 -.423E+02 -.170E+02 0.308E+02 0.547E+02 0.393E+01 -.107E+02 -.123E+02 0.850E-03 -.390E-03 -.236E-02
-.248E+02 0.246E+02 0.813E+02 0.314E+02 -.330E+02 -.969E+02 -.657E+01 0.838E+01 0.156E+02 0.329E-02 0.130E-02 -.122E-02
0.159E+02 -.511E+02 0.557E+02 -.209E+02 0.650E+02 -.731E+02 0.498E+01 -.139E+02 0.174E+02 0.134E-02 0.319E-02 0.169E-03
0.318E+02 0.479E+02 -.372E+02 -.373E+02 -.597E+02 0.513E+02 0.542E+01 0.116E+02 -.142E+02 0.343E-02 -.781E-04 -.275E-02
0.697E+02 -.342E+02 0.660E+02 -.835E+02 0.439E+02 -.801E+02 0.137E+02 -.971E+01 0.142E+02 0.296E-02 0.884E-03 -.180E-03
-.383E+02 -.393E+01 -.873E+02 0.518E+02 0.766E+01 0.105E+03 -.136E+02 -.373E+01 -.181E+02 0.209E-02 -.183E-02 0.576E-03
-.204E+02 0.287E+02 0.685E+02 0.348E+02 -.328E+02 -.879E+02 -.144E+02 0.418E+01 0.194E+02 -.357E-04 -.184E-02 0.156E-02
0.575E+02 -.119E+02 -.427E+02 -.689E+02 0.222E+02 0.523E+02 0.114E+02 -.104E+02 -.961E+01 0.832E-03 -.354E-02 0.153E-02
-.276E+02 0.530E+02 0.628E+02 0.327E+02 -.650E+02 -.788E+02 -.509E+01 0.120E+02 0.160E+02 0.207E-02 -.697E-04 -.411E-03
0.118E+02 -.413E+02 0.676E+02 -.130E+02 0.542E+02 -.835E+02 0.126E+01 -.128E+02 0.159E+02 0.279E-04 -.258E-02 0.413E-03
0.230E+02 0.454E+02 -.778E+02 -.308E+02 -.575E+02 0.946E+02 0.783E+01 0.121E+02 -.169E+02 0.225E-02 0.207E-02 0.179E-02
0.384E+02 -.242E+02 0.599E+02 -.507E+02 0.323E+02 -.741E+02 0.124E+02 -.814E+01 0.141E+02 0.345E-02 0.470E-03 0.856E-03
0.481E+02 0.466E+02 -.581E+02 -.607E+02 -.563E+02 0.718E+02 0.125E+02 0.968E+01 -.137E+02 0.122E-02 -.945E-04 0.676E-03
-.536E+02 -.139E+02 -.814E+02 0.663E+02 0.207E+02 0.978E+02 -.126E+02 -.681E+01 -.164E+02 0.205E-02 -.577E-03 0.974E-04
-.447E+02 0.433E+02 0.746E+02 0.592E+02 -.495E+02 -.932E+02 -.145E+02 0.618E+01 0.186E+02 0.127E-02 -.108E-02 -.976E-03
-.336E+02 -.170E+02 -.980E+02 0.403E+02 0.274E+02 0.117E+03 -.663E+01 -.105E+02 -.185E+02 0.121E-02 0.156E-02 -.237E-02
-.619E+01 0.486E+02 0.691E+02 0.794E+01 -.599E+02 -.848E+02 -.178E+01 0.114E+02 0.157E+02 0.303E-02 -.467E-03 -.141E-02
0.980E+01 -.307E+02 0.660E+02 -.114E+02 0.421E+02 -.809E+02 0.160E+01 -.115E+02 0.148E+02 0.630E-03 0.107E-02 -.354E-02
-.636E+01 0.371E+02 -.742E+02 0.715E+01 -.487E+02 0.900E+02 -.863E+00 0.117E+02 -.158E+02 0.221E-02 -.748E-03 -.179E-03
0.378E+02 -.355E+02 0.574E+02 -.518E+02 0.447E+02 -.731E+02 0.140E+02 -.922E+01 0.158E+02 0.205E-02 -.990E-03 -.241E-02
0.454E+02 0.312E+02 -.775E+02 -.594E+02 -.384E+02 0.936E+02 0.140E+02 0.715E+01 -.161E+02 0.134E-02 0.666E-03 -.143E-02
-.469E+02 -.286E+02 -.764E+02 0.620E+02 0.349E+02 0.939E+02 -.152E+02 -.622E+01 -.175E+02 0.211E-02 0.218E-02 -.364E-03
-.871E+01 0.389E+02 0.668E+02 0.211E+02 -.477E+02 -.820E+02 -.124E+02 0.882E+01 0.153E+02 -.131E-03 0.127E-02 -.911E-03
0.524E+01 -.412E+02 -.680E+02 -.382E+01 0.534E+02 0.847E+02 -.148E+01 -.122E+02 -.166E+02 0.117E-02 0.155E-02 0.112E-02
-.204E+02 0.405E+02 0.828E+02 0.231E+02 -.550E+02 -.101E+03 -.264E+01 0.145E+02 0.186E+02 0.625E-03 0.239E-02 0.162E-02
0.173E+02 -.467E+02 0.674E+02 -.213E+02 0.573E+02 -.830E+02 0.412E+01 -.106E+02 0.155E+02 0.713E-03 0.275E-02 0.158E-02
-.291E+02 0.312E+01 -.510E+02 0.355E+02 -.158E+02 0.675E+02 -.645E+01 0.128E+02 -.164E+02 -.532E-03 0.112E-02 0.353E-03
0.341E+02 -.462E+02 0.524E+02 -.463E+02 0.533E+02 -.661E+02 0.122E+02 -.706E+01 0.137E+02 -.121E-03 0.116E-02 0.103E-02
0.379E+02 -.161E+01 -.638E+02 -.493E+02 -.145E+01 0.784E+02 0.114E+02 0.301E+01 -.146E+02 0.698E-03 0.307E-02 0.245E-02
-.377E+02 -.357E+02 -.612E+02 0.509E+02 0.479E+02 0.738E+02 -.133E+02 -.122E+02 -.126E+02 0.712E-03 0.174E-02 -.513E-03
-.761E+01 0.464E+02 0.498E+02 0.189E+02 -.574E+02 -.618E+02 -.112E+02 0.110E+02 0.121E+02 0.327E-03 0.259E-02 -.694E-03
-.145E+02 -.620E+02 -.698E+02 0.145E+02 0.749E+02 0.870E+02 -.653E-01 -.129E+02 -.174E+02 -.319E-03 -.106E-02 0.236E-03
-.616E+02 0.375E+02 0.414E+02 0.704E+02 -.484E+02 -.551E+02 -.885E+01 0.108E+02 0.137E+02 -.518E-03 -.133E-02 0.319E-02
-.151E+02 -.543E+02 0.894E+02 0.173E+02 0.673E+02 -.106E+03 -.221E+01 -.131E+02 0.169E+02 0.515E-03 -.222E-02 -.260E-02
0.100E+01 0.547E+02 -.740E+02 -.718E+01 -.671E+02 0.908E+02 0.620E+01 0.125E+02 -.167E+02 -.670E-03 0.274E-02 0.372E-02
0.318E+02 -.346E+02 0.599E+02 -.432E+02 0.432E+02 -.721E+02 0.115E+02 -.868E+01 0.121E+02 -.361E-02 0.134E-02 0.339E-02
0.305E+02 0.358E+02 -.508E+02 -.422E+02 -.444E+02 0.645E+02 0.117E+02 0.861E+01 -.136E+02 0.215E-02 0.123E-02 0.303E-02
-.947E+02 -.380E+02 -.692E+02 0.110E+03 0.467E+02 0.841E+02 -.153E+02 -.869E+01 -.149E+02 0.177E-03 0.505E-03 0.216E-03
-.498E+02 -.630E-01 0.635E+02 0.626E+02 -.128E+01 -.789E+02 -.127E+02 0.124E+01 0.153E+02 0.262E-02 0.748E-03 0.264E-02
-.675E+01 -.507E+02 -.740E+02 0.675E+01 0.622E+02 0.884E+02 0.156E-01 -.115E+02 -.144E+02 -.719E-04 0.914E-03 -.306E-05
-.246E+02 -.285E+02 0.436E+02 0.293E+02 0.391E+02 -.562E+02 -.470E+01 -.107E+02 0.125E+02 0.119E-02 0.901E-03 0.192E-02
-.183E+02 0.951E+02 -.722E+02 0.208E+02 -.110E+03 0.890E+02 -.245E+01 0.150E+02 -.169E+02 -.242E-02 -.222E-02 -.346E-02
0.336E+02 0.197E+02 0.462E+02 -.451E+02 -.189E+02 -.594E+02 0.115E+02 -.796E+00 0.131E+02 -.626E-03 -.108E-03 -.177E-02
0.192E+02 -.159E+02 -.788E+02 -.279E+02 0.264E+02 0.947E+02 0.875E+01 -.106E+02 -.159E+02 -.110E-02 -.451E-03 -.179E-02
-.581E+02 -.158E+02 -.541E+02 0.711E+02 0.114E+02 0.721E+02 -.131E+02 0.454E+01 -.179E+02 -.324E-03 -.102E-02 -.161E-02
-.296E+02 -.406E+02 0.102E+03 0.403E+02 0.425E+02 -.118E+03 -.107E+02 -.188E+01 0.157E+02 -.233E-02 -.395E-03 -.129E-02
-.180E+02 -.343E+02 -.562E+02 0.206E+02 0.455E+02 0.713E+02 -.258E+01 -.112E+02 -.152E+02 0.107E-02 0.273E-02 0.751E-03
-.167E+02 0.476E+02 0.747E+02 0.169E+02 -.601E+02 -.900E+02 -.284E+00 0.125E+02 0.153E+02 0.214E-03 0.526E-03 0.127E-02
0.115E+02 -.357E+02 0.646E+02 -.163E+02 0.460E+02 -.794E+02 0.484E+01 -.103E+02 0.148E+02 0.102E-02 0.417E-02 0.280E-02
-.192E+02 0.406E+02 -.569E+02 0.194E+02 -.526E+02 0.717E+02 -.114E+00 0.121E+02 -.148E+02 -.182E-02 0.359E-03 -.933E-03
0.368E+02 -.209E+02 0.735E+02 -.498E+02 0.266E+02 -.883E+02 0.129E+02 -.570E+01 0.148E+02 -.374E-02 0.799E-03 0.214E-02
0.372E+02 0.203E+02 -.552E+02 -.505E+02 -.254E+02 0.706E+02 0.132E+02 0.516E+01 -.154E+02 0.197E-02 0.612E-03 -.797E-03
-.650E+02 -.195E+01 -.825E+02 0.801E+02 0.598E+01 0.996E+02 -.151E+02 -.405E+01 -.171E+02 -.716E-03 -.470E-03 -.335E-03
-.550E+02 0.283E+02 0.784E+02 0.701E+02 -.334E+02 -.969E+02 -.152E+02 0.506E+01 0.185E+02 0.340E-02 -.238E-03 0.689E-03
0.297E+02 -.237E+02 -.645E+02 -.400E+02 0.359E+02 0.774E+02 0.104E+02 -.122E+02 -.128E+02 0.159E-02 -.190E-02 0.370E-05
-.211E+02 0.472E+02 0.618E+02 0.235E+02 -.592E+02 -.776E+02 -.238E+01 0.120E+02 0.158E+02 -.125E-02 0.205E-02 -.230E-02
-.582E+01 -.423E+02 0.708E+02 0.502E+01 0.555E+02 -.877E+02 0.827E+00 -.132E+02 0.169E+02 0.231E-02 -.192E-02 -.991E-03
0.336E+02 0.277E+02 -.101E+03 -.422E+02 -.382E+02 0.119E+03 0.860E+01 0.106E+02 -.180E+02 -.111E-03 0.648E-03 0.405E-03
0.243E+02 -.438E+02 0.454E+02 -.348E+02 0.573E+02 -.564E+02 0.105E+02 -.135E+02 0.110E+02 -.933E-03 -.494E-03 -.188E-02
0.300E+02 0.392E+02 -.683E+02 -.421E+02 -.487E+02 0.812E+02 0.120E+02 0.951E+01 -.129E+02 0.738E-03 -.721E-03 -.613E-03
-.524E+02 -.221E+02 -.691E+02 0.652E+02 0.296E+02 0.842E+02 -.128E+02 -.747E+01 -.151E+02 -.427E-03 0.254E-02 0.158E-02
-.462E+02 0.372E+02 0.569E+02 0.587E+02 -.436E+02 -.716E+02 -.126E+02 0.644E+01 0.146E+02 -.699E-03 0.428E-03 -.700E-03
-.559E+02 -.341E+02 -.404E+02 0.647E+02 0.450E+02 0.543E+02 -.876E+01 -.108E+02 -.140E+02 0.963E-03 0.531E-05 0.107E-02
-.242E+02 0.369E+02 0.622E+02 0.260E+02 -.470E+02 -.764E+02 -.183E+01 0.102E+02 0.142E+02 -.111E-02 -.202E-02 -.747E-03
0.284E+02 -.181E+02 0.689E+02 -.407E+02 0.259E+02 -.848E+02 0.121E+02 -.776E+01 0.160E+02 0.962E-03 -.114E-02 0.210E-03
0.371E+02 0.864E+01 -.682E+02 -.509E+02 -.129E+02 0.831E+02 0.137E+02 0.435E+01 -.149E+02 0.523E-03 -.762E-03 0.124E-02
0.282E+02 -.312E+02 0.449E+02 -.383E+02 0.397E+02 -.569E+02 0.101E+02 -.839E+01 0.120E+02 -.107E-02 -.177E-02 0.120E-02
0.194E+02 0.444E+02 -.473E+02 -.293E+02 -.563E+02 0.574E+02 0.988E+01 0.119E+02 -.101E+02 0.130E-02 -.207E-02 0.146E-02
-.632E+02 -.155E+02 -.746E+02 0.770E+02 0.185E+02 0.917E+02 -.138E+02 -.301E+01 -.170E+02 0.241E-04 0.586E-04 -.229E-02
-.484E+02 0.236E+02 0.764E+02 0.623E+02 -.300E+02 -.927E+02 -.140E+02 0.638E+01 0.162E+02 0.323E-02 0.213E-03 -.130E-02
-.944E+01 -.502E+02 -.804E+02 0.931E+01 0.635E+02 0.976E+02 0.827E-01 -.134E+02 -.172E+02 0.209E-02 0.469E-03 -.376E-03
-.314E+02 0.605E+02 0.722E+02 0.395E+02 -.753E+02 -.911E+02 -.820E+01 0.151E+02 0.188E+02 -.833E-03 0.113E-02 -.103E-02
-.136E+01 -.596E+02 0.677E+02 -.670E+00 0.719E+02 -.850E+02 0.208E+01 -.123E+02 0.173E+02 0.101E-02 0.124E-02 0.111E-03
-.837E+01 0.110E+02 -.605E+02 0.100E+02 -.239E+02 0.776E+02 -.168E+01 0.130E+02 -.171E+02 -.413E-03 0.196E-03 -.140E-02
0.382E+02 -.972E+02 0.561E+02 -.487E+02 0.117E+03 -.674E+02 0.106E+02 -.194E+02 0.113E+02 -.617E-03 -.115E-02 -.103E-02
0.361E+02 0.167E+02 -.544E+02 -.470E+02 -.229E+02 0.666E+02 0.109E+02 0.624E+01 -.122E+02 0.455E-03 0.466E-03 0.784E-03
-.862E+02 0.564E+02 0.542E+02 0.101E+03 -.681E+02 -.673E+02 -.145E+02 0.117E+02 0.130E+02 -.225E-03 -.229E-05 0.150E-02
-.561E+01 -.479E+01 0.111E+02 0.401E+01 0.788E+01 -.980E+01 0.174E+01 -.316E+01 -.129E+01 -.124E-02 0.245E-03 0.635E-03
-.307E+01 -.619E+01 0.981E+01 0.657E+01 0.768E+01 -.870E+01 -.363E+01 -.155E+01 -.120E+01 0.524E-03 -.112E-02 -.237E-03
0.632E+01 0.656E+01 -.138E+02 -.787E+01 -.979E+01 0.124E+02 0.159E+01 0.331E+01 0.144E+01 -.247E-02 -.968E-03 0.496E-03
-.175E+01 0.105E+02 -.142E+02 0.635E+00 -.144E+02 0.134E+02 0.127E+01 0.416E+01 0.846E+00 -.199E-02 0.809E-03 0.250E-03
-.330E-01 0.117E+02 -.191E+02 0.784E-03 -.155E+02 0.187E+02 0.143E+00 0.397E+01 0.422E+00 0.163E-03 0.121E-02 -.116E-02
0.990E-01 0.190E+00 0.149E+02 0.345E+01 0.123E+01 -.138E+02 -.367E+01 -.153E+01 -.118E+01 -.859E-04 -.727E-03 -.125E-03
0.462E+01 -.621E+01 -.116E+02 -.374E+01 0.958E+01 0.109E+02 -.101E+01 -.348E+01 0.805E+00 0.147E-02 0.697E-03 -.775E-03
-.519E+01 -.468E+01 0.135E+02 0.843E+01 0.642E+01 -.121E+02 -.333E+01 -.191E+01 -.137E+01 -.570E-03 -.356E-03 -.104E-02
-.109E+02 0.769E+01 -.177E+02 0.100E+02 -.108E+02 0.170E+02 0.596E+00 0.309E+01 0.346E+00 -.843E-04 -.362E-03 0.417E-04
0.492E+01 0.387E+02 -.508E+01 -.529E+01 -.437E+02 0.666E+01 0.486E+00 0.506E+01 -.163E+01 -.384E-03 -.287E-03 0.154E-03
0.450E+02 -.572E+01 -.672E+01 -.499E+02 0.595E+01 0.811E+01 0.504E+01 -.407E+00 -.148E+01 0.123E-03 -.261E-03 -.238E-03
0.578E+01 -.439E+02 0.354E+01 -.593E+01 0.489E+02 -.475E+01 0.341E+00 -.514E+01 0.125E+01 -.724E-03 -.375E-05 -.446E-04
0.997E+01 -.385E+02 0.839E+01 -.106E+02 0.432E+02 -.102E+02 0.837E+00 -.479E+01 0.193E+01 -.528E-03 0.271E-03 0.744E-04
0.186E+02 -.349E+02 0.134E+02 -.200E+02 0.393E+02 -.157E+02 0.147E+01 -.452E+01 0.231E+01 -.128E-04 0.499E-03 -.450E-03
0.438E+02 -.657E+01 -.600E+01 -.487E+02 0.687E+01 0.766E+01 0.494E+01 -.471E+00 -.172E+01 0.214E-04 -.262E-03 0.184E-04
-.867E+01 0.400E+02 0.103E+02 0.930E+01 -.449E+02 -.121E+02 -.779E+00 0.494E+01 0.183E+01 0.409E-03 0.115E-03 -.227E-03
0.449E+02 -.183E+01 -.297E+01 -.499E+02 0.174E+01 0.412E+01 0.514E+01 -.732E-01 -.120E+01 -.196E-03 -.531E-04 -.293E-03
0.134E+02 -.348E+02 0.984E+01 -.143E+02 0.397E+02 -.119E+02 0.102E+01 -.486E+01 0.217E+01 -.212E-03 0.652E-03 -.527E-03
-.178E+02 -.154E+01 0.370E+02 0.209E+02 0.129E+01 -.414E+02 -.304E+01 0.175E+00 0.442E+01 -.249E-03 0.190E-04 -.209E-04
0.680E+00 0.135E+02 0.347E+02 -.867E+00 -.165E+02 -.391E+02 0.205E+00 0.300E+01 0.448E+01 0.581E-04 -.136E-03 0.133E-03
-.129E+02 0.313E+01 -.374E+02 0.159E+02 -.325E+01 0.418E+02 -.298E+01 0.108E+00 -.448E+01 -.404E-03 -.398E-03 0.248E-03
-.175E+02 -.617E+01 -.354E+02 0.206E+02 0.712E+01 0.396E+02 -.315E+01 -.997E+00 -.422E+01 -.305E-03 0.357E-03 0.230E-03
-.175E+02 -.120E+02 -.338E+02 0.207E+02 0.137E+02 0.376E+02 -.319E+01 -.185E+01 -.391E+01 0.230E-03 0.324E-03 -.173E-03
0.352E+01 0.161E+02 0.362E+02 -.398E+01 -.191E+02 -.406E+02 0.471E+00 0.299E+01 0.441E+01 0.546E-04 -.288E-04 0.124E-03
0.173E+02 0.283E+01 -.346E+02 -.204E+02 -.369E+01 0.388E+02 0.316E+01 0.922E+00 -.431E+01 0.449E-04 0.294E-04 0.103E-04
-.227E+01 0.133E+02 0.388E+02 0.263E+01 -.162E+02 -.433E+02 -.327E+00 0.292E+01 0.453E+01 -.130E-03 0.281E-04 -.150E-03
-.189E+02 -.710E+01 -.369E+02 0.224E+02 0.845E+01 0.415E+02 -.329E+01 -.130E+01 -.436E+01 0.414E-03 -.731E-04 0.838E-03
-----------------------------------------------------------------------------------------------
-.133E+01 0.106E+02 -.733E+01 0.355E-13 0.810E-12 -.199E-12 0.137E+01 -.106E+02 0.728E+01 0.135E-02 0.363E-02 0.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43752 1.29803 0.11364 0.040736 0.053016 0.006836
4.06518 1.02054 5.50207 0.038747 0.107636 0.084659
1.11635 3.87512 1.84281 -0.053720 0.053197 0.110606
3.60412 3.47569 3.64429 -0.095670 0.016331 -0.052149
1.66492 1.32947 7.44162 0.045537 -0.009809 -0.069809
3.90139 0.79360 13.03102 0.130379 0.046911 0.027385
0.99261 3.89466 9.17948 -0.143471 0.173829 -0.081707
3.42032 3.45938 11.05269 0.006229 0.025388 -0.017160
1.58387 6.34811 -0.04831 0.045492 -0.034919 0.141324
4.09214 6.02186 5.34904 -0.046680 -0.122964 -0.064536
0.98263 8.74113 1.85618 -0.124054 0.208429 -0.009268
3.47421 8.39931 3.52199 0.034521 0.001683 0.128146
1.40610 6.38773 7.28682 -0.061200 0.063974 -0.119739
4.00929 5.91089 12.79635 0.031599 -0.043456 -0.002056
0.90196 8.76564 9.18318 -0.104271 -0.001351 0.075678
3.42344 8.30967 10.94995 -0.030598 0.014073 0.123866
1.38286 11.23918 0.04088 -0.051537 -0.036250 0.150311
4.07009 10.85189 5.40608 0.045270 0.017035 -0.037838
0.81592 13.64631 1.98078 -0.010060 0.021536 0.005579
3.43425 13.27507 3.63113 -0.020560 -0.100409 0.033264
1.42610 11.28198 7.40428 -0.084951 -0.055685 0.030769
4.00362 10.76452 12.78001 -0.042626 0.035883 0.024144
1.14023 13.72045 9.35710 -0.085173 -0.083892 0.076040
3.63505 13.14531 11.04128 0.014491 -0.041918 0.091681
6.42117 1.37102 0.12417 0.102157 0.164469 -0.003076
8.88010 1.05307 5.53128 -0.013547 -0.073111 0.105578
6.03089 3.96827 1.76845 -0.025012 0.112553 -0.059412
8.43713 3.50626 3.68884 0.030604 0.021774 0.003752
6.48365 1.46377 7.37578 0.059341 0.065920 -0.069291
8.77696 0.82886 12.97427 -0.026530 -0.005512 -0.028507
5.87910 3.99397 9.15623 0.004161 0.064641 -0.141008
8.28578 3.53220 11.06273 0.038691 0.099510 -0.153201
6.41064 6.42446 14.56240 0.095484 0.050808 0.055058
8.96193 5.92016 5.54212 0.083672 -0.004532 -0.066833
5.83130 8.80327 1.67720 0.008582 0.044507 -0.110552
8.39786 8.35891 3.68060 0.134098 -0.012415 0.135262
6.43686 6.39072 7.22137 0.060615 0.038955 -0.123008
8.94733 5.92954 12.88670 0.110479 -0.078797 -0.007840
5.90692 8.76975 9.13768 -0.046101 0.037766 0.048301
8.32192 8.31771 11.01723 -0.005824 -0.011068 0.108087
6.40868 11.28483 -0.03077 0.129058 -0.000968 -0.009761
8.85907 10.82218 5.53512 0.158622 -0.036144 0.037518
5.81542 13.70591 1.87908 0.077563 0.140856 -0.004016
8.21124 13.29561 3.76317 -0.084088 0.016606 0.063218
6.45579 11.22997 7.34388 0.088786 0.004591 -0.026860
8.79475 10.75488 12.82684 0.040699 -0.067750 0.058028
5.97248 13.70409 9.18072 0.052741 0.114771 -0.017087
8.45007 13.18322 11.02554 0.069321 -0.081066 -0.014295
11.24865 1.36112 0.07422 0.026732 0.076305 0.017222
13.70864 0.91480 5.53975 -0.134158 -0.019186 -0.127688
10.94456 3.85843 1.85320 0.020516 0.107443 -0.021869
13.38180 3.41393 3.71808 -0.102594 -0.060203 -0.103850
11.34562 1.53423 7.37950 0.060241 0.111279 -0.014270
13.68072 0.87119 13.00076 -0.023424 0.002083 -0.112225
10.78755 4.01635 9.23064 -0.061334 0.030865 -0.053247
13.22696 3.57911 11.07092 -0.007590 0.149532 -0.011487
11.38299 6.35887 0.03277 0.054327 -0.098018 0.110435
13.72317 5.85997 5.54777 -0.007763 -0.015689 -0.064052
10.82931 8.82728 1.85523 -0.044708 0.011624 -0.007898
13.24793 8.31564 3.69849 0.120568 -0.027474 0.041494
11.32049 6.42182 7.36214 0.063478 0.001588 -0.066444
13.82598 5.95963 12.90563 0.023345 -0.042641 0.060266
10.77459 8.83746 9.19498 -0.029581 0.054108 -0.004111
13.20115 8.38841 11.06975 -0.016927 0.105596 0.117255
11.14316 11.29045 -0.01010 0.113871 -0.077858 0.081790
13.71101 10.76821 5.56631 0.005371 -0.029309 -0.058966
10.55430 13.66742 1.85453 -0.091950 0.032898 -0.017461
13.00103 13.22339 3.74971 -0.093313 -0.048763 0.043707
11.28738 11.25890 7.37294 0.010821 0.014826 -0.060672
13.75320 10.86086 12.79550 -0.023413 -0.114952 0.165151
10.88972 13.73308 9.17192 0.002635 -0.004626 -0.064181
13.40092 13.26981 11.02334 -0.058707 -0.202813 0.118425
1.06642 0.42588 1.42859 0.034170 -0.103752 -0.023827
3.85828 1.98142 4.21643 0.096626 -0.059778 -0.023263
1.33392 2.84243 0.60328 0.003144 -0.090127 -0.069847
3.81921 4.47106 4.91062 0.018199 0.167608 0.057383
4.52403 3.75215 2.33304 0.019155 0.028130 -0.087139
2.08046 3.56851 3.10905 -0.049436 -0.026199 0.039025
3.17476 1.45142 6.79816 -0.079870 -0.056517 -0.024671
1.74386 0.38623 8.78977 0.038770 -0.031078 -0.058857
1.21923 2.78854 8.00694 0.011019 -0.038858 -0.006755
3.77935 4.36618 12.35515 -0.062293 0.030532 -0.019406
4.42892 3.62392 9.77685 -0.061921 0.051135 0.026164
1.94729 3.84829 10.48061 0.071273 -0.003714 0.011250
2.93500 0.87241 -0.37278 -0.052289 0.053818 -0.005505
0.48480 1.10244 13.52170 0.030374 0.040785 -0.008593
1.40450 5.33213 1.20240 0.046351 0.011253 -0.005611
3.90345 6.88988 3.96573 -0.073010 0.106012 0.045127
1.22999 7.80153 0.56620 0.031896 -0.006227 -0.063917
3.74752 9.35161 4.82912 -0.033976 -0.029502 0.041646
4.25559 8.85177 2.15864 -0.016054 0.060592 0.087589
1.89513 8.40303 3.15756 0.021026 -0.023026 0.002387
0.55974 5.93141 5.97205 0.028668 0.079610 0.017306
1.26435 5.32903 8.49797 -0.062281 -0.179115 0.047553
3.74790 6.80601 11.46679 0.028557 -0.011982 0.075841
0.80321 7.77403 7.91119 -0.074871 0.008714 -0.011554
3.56676 9.27304 12.26979 0.037712 -0.024105 -0.031469
4.37031 8.69598 9.67829 0.101844 0.028572 -0.009631
1.91182 8.30400 10.36969 -0.063202 -0.017983 0.022533
3.10107 6.31659 14.08906 0.130610 -0.021135 -0.039627
0.63872 6.04062 13.40350 -0.010135 0.037636 -0.097797
1.31253 10.23445 1.31569 0.010290 -0.022857 0.070184
3.92914 11.79140 4.06993 -0.043037 0.059699 0.026657
0.85707 12.65877 0.68995 -0.077537 0.039961 0.022509
3.69912 14.25893 4.92165 -0.043686 -0.033967 -0.083880
4.23814 13.65135 2.27320 -0.007346 0.030470 0.070309
1.85702 13.28241 3.19869 -0.084482 0.057765 -0.083759
0.50888 10.91821 6.10154 0.126741 0.064117 0.068080
1.39061 10.18986 8.60186 0.016599 0.047099 -0.013770
4.05120 11.61384 11.36935 -0.010270 0.052438 0.012416
0.95771 12.67355 8.13759 -0.092363 -0.041712 -0.072898
3.95556 13.99737 12.40352 0.022716 -0.034083 -0.051337
4.44456 13.67165 9.73797 0.076593 -0.008752 -0.060488
2.05844 13.21152 10.61520 -0.065696 0.061807 -0.092708
0.51201 10.73450 13.47726 -0.019622 -0.026616 0.020791
6.09037 0.52766 1.46485 -0.064886 -0.225575 0.019413
8.54312 1.97483 4.23272 0.047545 0.065886 -0.045669
6.41616 2.93730 0.56990 -0.064361 -0.038954 0.016740
8.67998 4.41224 5.01668 0.030975 -0.002336 -0.014452
9.43568 3.77612 2.43998 -0.084192 -0.007707 -0.004828
6.96789 3.83342 3.08504 -0.007327 -0.104582 0.089259
8.01974 1.37539 6.87136 -0.078744 0.024976 -0.023343
5.59687 1.09524 6.05311 -0.039972 -0.061865 0.052970
6.24194 0.47942 8.64123 0.053224 -0.092586 0.085631
6.24883 2.95030 7.96586 -0.068264 0.038355 -0.014294
8.69378 4.40950 12.37326 -0.040192 0.010837 0.049473
9.33837 3.60515 9.81518 -0.060354 0.043560 0.041394
6.88438 4.07520 10.41646 0.090030 0.038450 0.043325
7.89338 0.91760 -0.37995 -0.019152 0.082872 -0.038188
5.39272 1.16055 13.60116 -0.154234 -0.018247 -0.128988
6.13906 5.45334 1.11229 0.037516 -0.135548 0.092263
8.84906 6.89580 4.25939 0.054651 0.014225 -0.023249
6.00170 7.92559 0.30062 0.003539 0.046046 0.076437
8.50128 9.34796 4.97793 0.008839 -0.137842 -0.046741
9.30273 8.83620 2.41000 -0.063327 -0.039135 0.055863
8.02193 6.24556 6.84664 -0.085641 -0.005410 -0.030348
5.67027 6.11935 5.80865 -0.018743 0.059873 -0.013288
5.87875 5.43850 8.40963 0.035361 -0.074686 0.044436
8.75354 6.85168 11.55861 -0.003648 -0.053534 0.008531
6.13508 7.88438 7.79113 0.058115 0.043911 -0.020633
8.36968 9.26578 12.34457 0.039936 -0.023234 -0.053159
9.25620 8.76715 9.76774 0.034709 -0.025346 -0.059241
6.81635 8.30691 10.40415 -0.073076 -0.021476 -0.047077
7.97677 6.34659 14.12763 -0.011281 0.009888 -0.028156
5.56579 6.02498 13.24372 -0.078230 0.009945 -0.041340
6.28978 10.31807 1.27089 0.020770 -0.093060 0.093306
8.57973 11.80487 4.27635 -0.031682 0.069581 -0.024453
6.06061 12.77686 0.55306 0.037280 -0.047846 0.008808
8.55653 14.26214 5.02931 -0.078218 0.058916 0.017860
9.05052 13.70012 2.44387 0.001615 0.032029 0.053217
6.65970 13.32597 3.23103 0.008419 0.024056 0.002756
8.00787 11.18287 6.87419 -0.095111 0.040246 0.047717
5.60239 10.82466 6.01165 -0.036184 0.009169 0.020916
6.21539 10.28810 8.64485 -0.053577 -0.056079 0.126205
8.69118 11.63757 11.46103 -0.000448 0.102366 -0.055055
6.10578 12.72613 7.88950 0.079122 0.013707 -0.054752
8.76383 14.02563 12.37926 -0.029040 0.054087 0.036764
9.38687 13.62868 9.77560 0.031345 -0.049190 0.035686
6.93056 13.37221 10.45822 -0.052459 -0.049716 -0.021718
7.90555 11.31364 14.06769 -0.121693 -0.018873 0.048086
5.49327 10.75460 13.45501 0.053090 -0.011283 0.077748
10.90592 0.45157 1.37683 0.018225 -0.022807 -0.152924
13.75758 1.93796 4.26443 0.003585 -0.115902 0.037690
11.14593 2.90730 0.55195 -0.047356 -0.122580 -0.083784
13.40275 4.35625 5.03904 0.023222 0.117631 0.051506
14.34678 3.85189 2.48190 0.070367 -0.025382 -0.117904
11.88395 3.43113 3.09665 0.020063 -0.020492 0.042805
12.87003 1.44167 6.83470 0.008290 0.000046 -0.045668
10.40705 1.25322 6.06957 0.007445 -0.094005 -0.036080
11.11834 0.52284 8.64072 0.013589 -0.015225 -0.005272
11.17003 3.01935 8.00877 -0.068555 -0.027761 -0.041043
13.58918 4.43155 12.41193 -0.011447 -0.016329 -0.094071
14.22131 3.75792 9.79096 0.042663 -0.001701 -0.067508
11.76977 4.05728 10.51345 0.063538 0.003868 0.010907
12.77128 1.00849 -0.38020 -0.138856 0.115691 0.060613
10.30461 1.15023 13.48158 -0.022938 -0.024471 -0.088121
11.23074 5.36185 1.31145 0.043559 0.010758 -0.049603
13.48557 6.80986 4.24885 -0.110297 0.043183 -0.014899
10.99440 7.82458 0.59358 0.042013 0.049105 -0.004941
13.48390 9.27220 4.99015 0.042860 0.001753 0.027672
14.18263 8.66525 2.40774 0.012145 -0.061278 0.012178
11.73477 8.44887 3.14493 -0.112346 0.005021 0.004769
12.87543 6.24017 6.90005 -0.044427 -0.023493 0.011397
10.50348 6.04840 6.01862 -0.110011 -0.055634 0.011790
10.81310 5.50794 8.59662 0.066178 -0.040348 0.103569
13.57277 6.89834 11.59940 0.038224 0.072930 -0.004213
11.02733 7.93813 7.86161 0.030809 0.077949 -0.026603
13.25945 9.36394 12.37578 -0.006721 0.109518 0.027260
14.16559 8.89785 9.87224 0.059656 -0.023827 0.015111
11.70781 8.38534 10.44252 -0.088191 0.007727 0.012393
12.91171 6.34323 14.19843 0.029806 -0.012194 -0.059032
10.46068 5.99420 13.47564 -0.130416 0.003197 -0.079143
11.19365 10.29465 1.27740 -0.020509 0.072868 -0.022908
13.39948 11.76150 4.32430 -0.029158 0.030774 -0.001532
10.53689 12.70609 0.54849 -0.155902 0.033701 0.001846
12.99218 14.27324 4.97900 -0.066267 0.048843 0.047524
14.04630 13.62827 2.58490 0.051419 0.032447 -0.005148
11.53944 13.15754 3.04075 -0.024734 -0.005454 -0.047278
12.81980 11.08485 6.88173 0.007491 -0.029826 0.101818
10.40373 10.88789 6.05260 -0.079264 0.050748 0.007776
11.03147 10.36301 8.70215 -0.040857 -0.041516 0.074031
13.79192 11.72208 11.38610 -0.035700 0.248865 -0.114241
11.03945 12.78929 7.85924 0.042154 0.033830 -0.019801
13.55693 14.05801 12.44152 -0.023644 0.070853 0.030841
14.36415 13.97901 9.93038 0.178146 -0.034174 -0.009172
11.89616 13.35249 10.40351 0.008905 0.014577 -0.041028
10.30291 10.72878 13.43705 -0.044763 -0.056206 -0.078615
0.66247 0.51420 6.11743 0.132305 -0.073653 0.011730
3.17257 1.75747 11.64971 -0.138384 -0.064237 -0.084804
3.11924 6.73271 6.75022 0.035921 0.081234 0.050294
3.07545 11.62709 6.74531 0.148215 0.188663 0.018671
2.99109 11.65705 14.04316 0.110327 0.094837 0.004532
7.97649 1.83588 11.64606 -0.119514 -0.107363 -0.026524
6.73909 7.99632 3.04489 -0.130301 -0.100717 0.106663
12.98783 1.84918 11.59303 -0.096111 -0.172671 -0.016646
12.78185 11.74900 14.08753 -0.244937 -0.041186 -0.352926
0.56278 14.19558 6.45868 0.115106 0.002851 -0.047998
2.11401 1.84804 11.97347 0.114770 -0.182703 -0.085094
3.04382 7.80385 6.48034 0.185858 -0.040893 0.037872
2.88181 12.63569 6.32366 0.181992 -0.079214 0.117133
2.65782 12.58792 13.54450 0.138636 -0.085527 0.038440
6.93675 1.94246 12.02056 0.109731 -0.169397 -0.063010
6.91463 6.97799 2.64901 -0.142206 0.026018 0.090518
11.90985 1.86430 11.85583 0.092073 -0.167074 -0.046424
12.55210 12.72552 13.63248 0.114172 0.005119 0.066222
1.29230 0.48511 5.21567 -0.001998 -0.075169 -0.002299
3.13980 1.13146 10.74418 0.018861 -0.009648 0.031060
3.73681 6.70514 7.66122 0.019351 -0.012548 -0.009667
3.72809 11.81921 7.61060 0.020039 -0.041561 -0.004710
3.65334 12.02074 0.11950 -0.027157 -0.080535 -0.064696
7.88819 1.21193 10.74228 0.016320 0.000742 0.007950
6.08950 7.83164 3.91640 0.030958 0.067719 -0.041698
13.05669 1.24323 10.67619 0.028889 -0.003170 0.029890
13.42058 11.98481 0.20797 0.215641 0.058023 0.274874
-----------------------------------------------------------------------------------
total drift: 0.035598 -0.036293 -0.045556
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.1351368040 eV
energy without entropy= -1773.3563842020 energy(sigma->0) = -1773.20888594
d Force = 0.7647816E-01[ 0.277E-01, 0.125E+00] d Energy = 0.7685801E-01-0.380E-03
d Force = 0.1593971E+02[ 0.162E+02, 0.157E+02] d Ewald = 0.1594015E+02-0.433E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.076858 1 .order -0.076478 -0.125208 -0.027748
(g-gl).g = 0.260E+00 g.g = 0.268E+00 gl.gl = 0.305E+00
g(Force) = 0.268E+00 g(Stress)= 0.000E+00 ortho = 0.162E-03
gamma = 0.85190
trial = 0.46614
opt step = 0.59501 (harmonic = 0.59886) maximal distance =0.02047561
next E = -1773.138981 (d E = -0.08070)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2791581E-02 (-0.4077469E+00)
number of electron 1151.9999926 magnetization
augmentation part 79.2666733 magnetization
free energy = -0.177313234371E+04 energy without entropy= -0.177335504687E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7788285E-02 (-0.8766427E-02)
number of electron 1151.9999926 magnetization
augmentation part 79.2685615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8439
0.8439
free energy = -0.177314013199E+04 energy without entropy= -0.177336341198E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.6012661E-03 (-0.1968886E-03)
number of electron 1151.9999926 magnetization
augmentation part 79.2686506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
1.1133 1.2578
free energy = -0.177313953073E+04 energy without entropy= -0.177336443227E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2041846E-03 (-0.2359024E-03)
number of electron 1151.9999926 magnetization
augmentation part 79.2672729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
2.0821 0.9791 0.4188
free energy = -0.177313932654E+04 energy without entropy= -0.177336501770E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1878260E-03 (-0.1656463E-03)
number of electron 1151.9999926 magnetization
augmentation part 79.2679078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0320
2.1185 0.8457 0.7582 0.4057
free energy = -0.177313913872E+04 energy without entropy= -0.177336691261E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3445894E-05 (-0.2639267E-04)
number of electron 1151.9999926 magnetization
augmentation part 79.2680289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
2.1826 0.7446 0.6945 0.6945 0.4063
free energy = -0.177313913527E+04 energy without entropy= -0.177336735637E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1498809E-04 (-0.4578657E-05)
number of electron 1151.9999926 magnetization
augmentation part 79.2679535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
2.2607 1.0129 1.0129 0.7224 0.7224 0.4126
free energy = -0.177313912028E+04 energy without entropy= -0.177336758971E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.2198049E-04 (-0.1504328E-05)
number of electron 1151.9999926 magnetization
augmentation part 79.2680863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0761
2.3866 1.4959 1.1729 0.7893 0.7893 0.4150 0.4834
free energy = -0.177313909830E+04 energy without entropy= -0.177336830764E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.2449164E-04 (-0.3236128E-05)
number of electron 1151.9999926 magnetization
augmentation part 79.2681131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
2.5230 1.6363 1.1444 0.8231 0.8231 0.6098 0.4261 0.4418
free energy = -0.177313907381E+04 energy without entropy= -0.177336932004E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1108098E-04 (-0.3892473E-05)
number of electron 1151.9999926 magnetization
augmentation part 79.2681096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0175
2.5606 1.6580 1.0872 0.9270 0.9270 0.5720 0.5720 0.4129 0.4408
free energy = -0.177313906273E+04 energy without entropy= -0.177337008425E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1175620E-04 (-0.1151848E-05)
number of electron 1151.9999926 magnetization
augmentation part 79.2680932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
2.7924 2.2449 1.2501 1.2501 0.9084 0.7181 0.7181 0.7155 0.4185 0.4501
free energy = -0.177313905097E+04 energy without entropy= -0.177337084512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.2074645E-04 (-0.8421515E-06)
number of electron 1151.9999926 magnetization
augmentation part 79.2681344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
4.0516 2.3774 1.2618 1.2618 0.8757 0.8757 0.6709 0.6709 0.6630 0.4168
0.4486
free energy = -0.177313903023E+04 energy without entropy= -0.177337244798E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7762806E-05 (-0.7354101E-05)
number of electron 1151.9999926 magnetization
augmentation part 79.2681344 magnetization
free energy = -0.177313902246E+04 energy without entropy= -0.177337389438E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7518 2 -87.8146 3 -87.5895 4 -87.5857 5 -87.3713
6 -87.4716 7 -87.5223 8 -87.1940 9 -87.5852 10 -87.2888
11 -87.5973 12 -87.7104 13 -87.0318 14 -87.5947 15 -87.5151
16 -87.7209 17 -87.2800 18 -87.4079 19 -87.7619 20 -87.8469
21 -87.2266 22 -87.3580 23 -87.7615 24 -87.7814 25 -87.6653
26 -87.7134 27 -87.6908 28 -87.6594 29 -87.7052 30 -87.3465
31 -87.6373 32 -87.1492 33 -87.5807 34 -87.5975 35 -87.2693
36 -87.1875 37 -87.7310 38 -87.6120 39 -87.7837 40 -87.6811
41 -87.7852 42 -87.6441 43 -87.8110 44 -87.7215 45 -87.7752
46 -87.6713 47 -87.8769 48 -87.7753 49 -87.6941 50 -87.1195
51 -87.5280 52 -87.4879 53 -87.6889 54 -87.4192 55 -87.5210
56 -87.1719 57 -87.5785 58 -87.5414 59 -87.5404 60 -87.5958
61 -87.5936 62 -87.5901 63 -87.6777 64 -87.6312 65 -87.2037
66 -87.5921 67 -87.6164 68 -87.5931 69 -87.6327 70 -87.3490
71 -87.8225 72 -87.8215 73 -73.5799 74 -73.5706 75 -73.5308
76 -73.4826 77 -73.5150 78 -73.3981 79 -73.5106 80 -73.5936
81 -73.5417 82 -73.4787 83 -73.5513 84 -73.3570 85 -73.5800
86 -73.7022 87 -73.4494 88 -73.4766 89 -73.4879 90 -73.6639
91 -73.5528 92 -73.5792 93 -73.3514 94 -73.3610 95 -73.5299
96 -73.2754 97 -73.5867 98 -73.6353 99 -73.5097 100 -73.5427
101 -73.4697 102 -73.4827 103 -73.4899 104 -73.5374 105 -73.8237
106 -73.6424 107 -73.7575 108 -73.5105 109 -73.4847 110 -73.4936
111 -73.5213 112 -73.6701 113 -73.7822 114 -73.7779 115 -73.5372
116 -73.5662 117 -73.5739 118 -73.5860 119 -73.5394 120 -73.4701
121 -73.5353 122 -73.4871 123 -73.6657 124 -73.6979 125 -73.5702
126 -73.4203 127 -73.4282 128 -73.3510 129 -73.4428 130 -73.6958
131 -73.5792 132 -73.4060 133 -73.4187 134 -73.4930 135 -73.4571
136 -73.6757 137 -73.4687 138 -73.6050 139 -73.5280 140 -73.6253
141 -73.5523 142 -73.5646 143 -73.6215 144 -73.5266 145 -73.4942
146 -73.5408 147 -73.5824 148 -73.7561 149 -73.6003 150 -73.5433
151 -73.6634 152 -73.5957 153 -73.5875 154 -73.6506 155 -73.6176
156 -73.7644 157 -73.5159 158 -73.6890 159 -73.7861 160 -73.5908
161 -73.5614 162 -73.6051 163 -73.3446 164 -73.4879 165 -73.3916
166 -73.4289 167 -73.3716 168 -73.3859 169 -73.5684 170 -73.6353
171 -73.5073 172 -73.4423 173 -73.4289 174 -73.3792 175 -73.5631
176 -73.6314 177 -73.4150 178 -73.4468 179 -73.4628 180 -73.5064
181 -73.5198 182 -73.4933 183 -73.5487 184 -73.5028 185 -73.5424
186 -73.5883 187 -73.5845 188 -73.5196 189 -73.5017 190 -73.5676
191 -73.4711 192 -73.4750 193 -73.4782 194 -73.5312 195 -73.5128
196 -73.3285 197 -73.5815 198 -73.6056 199 -73.5064 200 -73.5474
201 -73.5391 202 -73.6161 203 -73.5928 204 -73.6289 205 -73.7356
206 -73.7956 207 -73.5412 208 -50.8831 209 -50.9506 210 -50.8965
211 -50.9350 212 -50.9811 213 -50.9293 214 -50.8245 215 -51.0184
216 -50.8354 217 -35.0805 218 -35.1344 219 -35.0697 220 -35.2189
221 -35.2302 222 -35.1179 223 -35.0452 224 -35.1554 225 -35.0503
226 -35.0839 227 -35.0907 228 -35.0537 229 -35.1264 230 -35.0519
231 -35.0740 232 -35.0125 233 -35.1335 234 -35.1030
E-fermi : 0.2405 XC(G=0): -8.4351 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2293 2.00000
2 -19.0781 2.00000
3 -19.0561 2.00000
4 -19.0299 2.00000
5 -18.9957 2.00000
6 -18.9736 2.00000
7 -18.9431 2.00000
8 -18.9066 2.00000
9 -18.8875 2.00000
10 -18.8581 2.00000
11 -18.8550 2.00000
12 -18.8438 2.00000
13 -18.8214 2.00000
14 -18.7935 2.00000
15 -18.7874 2.00000
16 -18.7463 2.00000
17 -18.7157 2.00000
18 -18.7124 2.00000
19 -18.6965 2.00000
20 -18.6895 2.00000
21 -18.6562 2.00000
22 -18.6366 2.00000
23 -18.6195 2.00000
24 -18.6023 2.00000
25 -18.5884 2.00000
26 -18.5745 2.00000
27 -18.5325 2.00000
28 -18.4923 2.00000
29 -18.4420 2.00000
30 -18.4292 2.00000
31 -18.4069 2.00000
32 -18.3673 2.00000
33 -18.3555 2.00000
34 -18.3225 2.00000
35 -18.3153 2.00000
36 -18.2588 2.00000
37 -18.2448 2.00000
38 -18.2312 2.00000
39 -18.1898 2.00000
40 -18.1333 2.00000
41 -18.1208 2.00000
42 -18.1034 2.00000
43 -18.0543 2.00000
44 -18.0223 2.00000
45 -18.0010 2.00000
46 -17.9743 2.00000
47 -17.9480 2.00000
48 -17.9113 2.00000
49 -17.8937 2.00000
50 -17.8888 2.00000
51 -17.8494 2.00000
52 -17.8378 2.00000
53 -17.8022 2.00000
54 -17.7927 2.00000
55 -17.7821 2.00000
56 -17.7583 2.00000
57 -17.7547 2.00000
58 -17.7387 2.00000
59 -17.7258 2.00000
60 -17.7099 2.00000
61 -17.6932 2.00000
62 -17.6643 2.00000
63 -17.6404 2.00000
64 -17.6269 2.00000
65 -17.6153 2.00000
66 -17.5996 2.00000
67 -17.5504 2.00000
68 -17.4937 2.00000
69 -17.4715 2.00000
70 -17.4520 2.00000
71 -17.4346 2.00000
72 -17.4128 2.00000
73 -17.3946 2.00000
74 -17.3819 2.00000
75 -17.3782 2.00000
76 -17.3721 2.00000
77 -17.3576 2.00000
78 -17.3427 2.00000
79 -17.3334 2.00000
80 -17.3180 2.00000
81 -17.3108 2.00000
82 -17.3069 2.00000
83 -17.2998 2.00000
84 -17.2956 2.00000
85 -17.2870 2.00000
86 -17.2845 2.00000
87 -17.2763 2.00000
88 -17.2735 2.00000
89 -17.2700 2.00000
90 -17.2581 2.00000
91 -17.2542 2.00000
92 -17.2490 2.00000
93 -17.2460 2.00000
94 -17.2370 2.00000
95 -17.2320 2.00000
96 -17.2309 2.00000
97 -17.2263 2.00000
98 -17.2196 2.00000
99 -17.2170 2.00000
100 -17.2121 2.00000
101 -17.2040 2.00000
102 -17.2021 2.00000
103 -17.1947 2.00000
104 -17.1882 2.00000
105 -17.1872 2.00000
106 -17.1860 2.00000
107 -17.1773 2.00000
108 -17.1744 2.00000
109 -17.1716 2.00000
110 -17.1649 2.00000
111 -17.1627 2.00000
112 -17.1568 2.00000
113 -17.1512 2.00000
114 -17.1466 2.00000
115 -17.1437 2.00000
116 -17.1419 2.00000
117 -17.1340 2.00000
118 -17.1312 2.00000
119 -17.1253 2.00000
120 -17.1205 2.00000
121 -17.1144 2.00000
122 -17.1096 2.00000
123 -17.1044 2.00000
124 -17.0982 2.00000
125 -17.0955 2.00000
126 -17.0806 2.00000
127 -17.0773 2.00000
128 -17.0749 2.00000
129 -17.0568 2.00000
130 -17.0535 2.00000
131 -17.0516 2.00000
132 -17.0074 2.00000
133 -16.9880 2.00000
134 -16.9820 2.00000
135 -16.9541 2.00000
136 -10.5414 2.00000
137 -10.5140 2.00000
138 -10.4997 2.00000
139 -10.4482 2.00000
140 -10.4138 2.00000
141 -10.4009 2.00000
142 -10.3684 2.00000
143 -10.3578 2.00000
144 -10.3421 2.00000
145 -9.1889 2.00000
146 -8.7458 2.00000
147 -8.7129 2.00000
148 -8.6805 2.00000
149 -8.6456 2.00000
150 -8.5572 2.00000
151 -8.5124 2.00000
152 -8.4081 2.00000
153 -8.3719 2.00000
154 -8.3295 2.00000
155 -8.3117 2.00000
156 -8.2831 2.00000
157 -8.2732 2.00000
158 -8.2001 2.00000
159 -8.1717 2.00000
160 -8.1672 2.00000
161 -8.1180 2.00000
162 -8.0962 2.00000
163 -8.0562 2.00000
164 -7.9438 2.00000
165 -7.9112 2.00000
166 -7.8743 2.00000
167 -7.8491 2.00000
168 -7.8340 2.00000
169 -7.8107 2.00000
170 -7.7283 2.00000
171 -7.7115 2.00000
172 -7.6702 2.00000
173 -7.6067 2.00000
174 -7.5472 2.00000
175 -7.4823 2.00000
176 -7.2591 2.00000
177 -7.2175 2.00000
178 -7.2076 2.00000
179 -7.1863 2.00000
180 -7.1360 2.00000
181 -7.1134 2.00000
182 -7.0932 2.00000
183 -7.0413 2.00000
184 -6.9699 2.00000
185 -6.9213 2.00000
186 -6.6554 2.00000
187 -6.6085 2.00000
188 -6.5982 2.00000
189 -6.5490 2.00000
190 -6.4938 2.00000
191 -6.4753 2.00000
192 -6.4488 2.00000
193 -6.4424 2.00000
194 -6.4124 2.00000
195 -6.3904 2.00000
196 -6.3581 2.00000
197 -6.2828 2.00000
198 -6.2589 2.00000
199 -6.2403 2.00000
200 -6.2042 2.00000
201 -6.1659 2.00000
202 -6.0936 2.00000
203 -6.0794 2.00000
204 -6.0549 2.00000
205 -6.0364 2.00000
206 -6.0117 2.00000
207 -5.9693 2.00000
208 -5.9285 2.00000
209 -5.9147 2.00000
210 -5.8759 2.00000
211 -5.7906 2.00000
212 -5.7714 2.00000
213 -5.7003 2.00000
214 -5.6954 2.00000
215 -5.6654 2.00000
216 -5.6203 2.00000
217 -5.4869 2.00000
218 -5.4480 2.00000
219 -5.4289 2.00000
220 -5.3844 2.00000
221 -5.3716 2.00000
222 -5.3709 2.00000
223 -5.3599 2.00000
224 -5.3367 2.00000
225 -5.3296 2.00000
226 -5.3031 2.00000
227 -5.2955 2.00000
228 -5.2769 2.00000
229 -5.2689 2.00000
230 -5.2524 2.00000
231 -5.2324 2.00000
232 -5.2266 2.00000
233 -5.2192 2.00000
234 -5.2042 2.00000
235 -5.1992 2.00000
236 -5.1925 2.00000
237 -5.1824 2.00000
238 -5.1741 2.00000
239 -5.1582 2.00000
240 -5.1491 2.00000
241 -5.1339 2.00000
242 -5.1320 2.00000
243 -5.1252 2.00000
244 -5.1183 2.00000
245 -5.1104 2.00000
246 -5.1025 2.00000
247 -5.0915 2.00000
248 -5.0898 2.00000
249 -5.0748 2.00000
250 -5.0715 2.00000
251 -5.0643 2.00000
252 -5.0597 2.00000
253 -5.0457 2.00000
254 -5.0449 2.00000
255 -5.0315 2.00000
256 -5.0251 2.00000
257 -5.0130 2.00000
258 -5.0057 2.00000
259 -4.9935 2.00000
260 -4.9865 2.00000
261 -4.9804 2.00000
262 -4.9762 2.00000
263 -4.9713 2.00000
264 -4.9535 2.00000
265 -4.9457 2.00000
266 -4.9388 2.00000
267 -4.9241 2.00000
268 -4.9166 2.00000
269 -4.9107 2.00000
270 -4.8907 2.00000
271 -4.8832 2.00000
272 -4.8639 2.00000
273 -4.8621 2.00000
274 -4.8463 2.00000
275 -4.8376 2.00000
276 -4.8202 2.00000
277 -4.7890 2.00000
278 -4.7722 2.00000
279 -4.7394 2.00000
280 -3.7646 2.00000
281 -3.6824 2.00000
282 -3.6490 2.00000
283 -3.6307 2.00000
284 -3.6109 2.00000
285 -3.5612 2.00000
286 -3.5206 2.00000
287 -3.5065 2.00000
288 -3.4992 2.00000
289 -3.4899 2.00000
290 -3.4378 2.00000
291 -3.4279 2.00000
292 -3.3970 2.00000
293 -3.3775 2.00000
294 -3.3587 2.00000
295 -3.3266 2.00000
296 -3.3229 2.00000
297 -3.2524 2.00000
298 -3.0576 2.00000
299 -3.0443 2.00000
300 -3.0248 2.00000
301 -3.0198 2.00000
302 -2.9984 2.00000
303 -2.9797 2.00000
304 -2.9656 2.00000
305 -2.9389 2.00000
306 -2.9325 2.00000
307 -2.9199 2.00000
308 -2.9120 2.00000
309 -2.9077 2.00000
310 -2.8904 2.00000
311 -2.8888 2.00000
312 -2.8792 2.00000
313 -2.8693 2.00000
314 -2.8613 2.00000
315 -2.8464 2.00000
316 -2.8387 2.00000
317 -2.8146 2.00000
318 -2.8075 2.00000
319 -2.7955 2.00000
320 -2.7901 2.00000
321 -2.7644 2.00000
322 -2.7453 2.00000
323 -2.7356 2.00000
324 -2.7239 2.00000
325 -2.7072 2.00000
326 -2.6996 2.00000
327 -2.6832 2.00000
328 -2.6577 2.00000
329 -2.6524 2.00000
330 -2.6379 2.00000
331 -2.6182 2.00000
332 -2.6085 2.00000
333 -2.5970 2.00000
334 -2.5807 2.00000
335 -2.5700 2.00000
336 -2.5592 2.00000
337 -2.5453 2.00000
338 -2.5390 2.00000
339 -2.5228 2.00000
340 -2.5113 2.00000
341 -2.5092 2.00000
342 -2.4979 2.00000
343 -2.4832 2.00000
344 -2.4779 2.00000
345 -2.4697 2.00000
346 -2.4511 2.00000
347 -2.4433 2.00000
348 -2.4351 2.00000
349 -2.4320 2.00000
350 -2.4106 2.00000
351 -2.3987 2.00000
352 -2.3892 2.00000
353 -2.3833 2.00000
354 -2.3751 2.00000
355 -2.3619 2.00000
356 -2.3546 2.00000
357 -2.3384 2.00000
358 -2.3306 2.00000
359 -2.3191 2.00000
360 -2.3089 2.00000
361 -2.2963 2.00000
362 -2.2784 2.00000
363 -2.2710 2.00000
364 -2.2586 2.00000
365 -2.2452 2.00000
366 -2.2351 2.00000
367 -2.2144 2.00000
368 -2.2141 2.00000
369 -2.1729 2.00000
370 -2.1715 2.00000
371 -2.1475 2.00000
372 -2.1441 2.00000
373 -2.1255 2.00000
374 -2.1199 2.00000
375 -2.1105 2.00000
376 -2.1002 2.00000
377 -2.0895 2.00000
378 -2.0855 2.00000
379 -2.0742 2.00000
380 -2.0570 2.00000
381 -2.0475 2.00000
382 -2.0387 2.00000
383 -2.0352 2.00000
384 -2.0230 2.00000
385 -2.0144 2.00000
386 -2.0002 2.00000
387 -1.9943 2.00000
388 -1.9900 2.00000
389 -1.9779 2.00000
390 -1.9652 2.00000
391 -1.9567 2.00000
392 -1.9489 2.00000
393 -1.9379 2.00000
394 -1.9265 2.00000
395 -1.9132 2.00000
396 -1.8985 2.00000
397 -1.8955 2.00000
398 -1.8850 2.00000
399 -1.8785 2.00000
400 -1.8695 2.00000
401 -1.8647 2.00000
402 -1.8582 2.00000
403 -1.8422 2.00000
404 -1.8331 2.00000
405 -1.8243 2.00000
406 -1.8151 2.00000
407 -1.8078 2.00000
408 -1.7937 2.00000
409 -1.7878 2.00000
410 -1.7737 2.00000
411 -1.7665 2.00000
412 -1.7632 2.00000
413 -1.7567 2.00000
414 -1.7398 2.00000
415 -1.7291 2.00000
416 -1.7166 2.00000
417 -1.7011 2.00000
418 -1.7003 2.00000
419 -1.6865 2.00000
420 -1.6793 2.00000
421 -1.6722 2.00000
422 -1.6659 2.00000
423 -1.6491 2.00000
424 -1.6468 2.00000
425 -1.6385 2.00000
426 -1.6317 2.00000
427 -1.6068 2.00000
428 -1.6034 2.00000
429 -1.6007 2.00000
430 -1.5835 2.00000
431 -1.5734 2.00000
432 -1.5686 2.00000
433 -1.5658 2.00000
434 -1.5620 2.00000
435 -1.5573 2.00000
436 -1.5381 2.00000
437 -1.5196 2.00000
438 -1.5064 2.00000
439 -1.4985 2.00000
440 -1.4892 2.00000
441 -1.4800 2.00000
442 -1.4687 2.00000
443 -1.4533 2.00000
444 -1.4352 2.00000
445 -1.4150 2.00000
446 -1.4089 2.00000
447 -1.3976 2.00000
448 -1.3836 2.00000
449 -1.3772 2.00000
450 -1.3693 2.00000
451 -1.3605 2.00000
452 -1.3544 2.00000
453 -1.3429 2.00000
454 -1.3326 2.00000
455 -1.3264 2.00000
456 -1.3131 2.00000
457 -1.2984 2.00000
458 -1.2964 2.00000
459 -1.2829 2.00000
460 -1.2709 2.00000
461 -1.2577 2.00000
462 -1.2472 2.00000
463 -1.2347 2.00000
464 -1.2175 2.00000
465 -1.2092 2.00000
466 -1.2085 2.00000
467 -1.2008 2.00000
468 -1.1860 2.00000
469 -1.1786 2.00000
470 -1.1713 2.00000
471 -1.1444 2.00000
472 -1.1274 2.00000
473 -1.1224 2.00000
474 -1.1042 2.00000
475 -1.0884 2.00000
476 -1.0852 2.00000
477 -1.0688 2.00000
478 -1.0506 2.00000
479 -1.0453 2.00000
480 -1.0262 2.00000
481 -1.0163 2.00000
482 -0.9974 2.00000
483 -0.9792 2.00000
484 -0.9621 2.00000
485 -0.9567 2.00000
486 -0.9416 2.00000
487 -0.9319 2.00000
488 -0.9241 2.00000
489 -0.9074 2.00000
490 -0.9053 2.00000
491 -0.8862 2.00000
492 -0.8775 2.00000
493 -0.8737 2.00000
494 -0.8688 2.00000
495 -0.8525 2.00000
496 -0.8393 2.00000
497 -0.8380 2.00000
498 -0.8217 2.00000
499 -0.8140 2.00000
500 -0.8068 2.00000
501 -0.7912 2.00000
502 -0.7814 2.00000
503 -0.7752 2.00000
504 -0.7621 2.00000
505 -0.7399 2.00000
506 -0.7382 2.00000
507 -0.7325 2.00000
508 -0.7179 2.00000
509 -0.7107 2.00000
510 -0.7017 2.00000
511 -0.6977 2.00000
512 -0.6906 2.00000
513 -0.6810 2.00000
514 -0.6776 2.00000
515 -0.6657 2.00000
516 -0.6546 2.00000
517 -0.6379 2.00000
518 -0.6228 2.00000
519 -0.6160 2.00000
520 -0.6032 2.00000
521 -0.5939 2.00000
522 -0.5874 2.00000
523 -0.5759 2.00000
524 -0.5715 2.00000
525 -0.5664 2.00000
526 -0.5610 2.00000
527 -0.5397 2.00000
528 -0.5311 2.00000
529 -0.5234 2.00000
530 -0.5109 2.00000
531 -0.5023 2.00000
532 -0.4812 2.00000
533 -0.4771 2.00000
534 -0.4373 2.00002
535 -0.4329 2.00002
536 -0.4318 2.00002
537 -0.4222 2.00003
538 -0.4136 2.00004
539 -0.4018 2.00005
540 -0.3885 2.00008
541 -0.3788 2.00011
542 -0.3649 2.00016
543 -0.3627 2.00017
544 -0.3420 2.00030
545 -0.3263 2.00046
546 -0.3175 2.00058
547 -0.3116 2.00067
548 -0.3041 2.00081
549 -0.2978 2.00094
550 -0.2798 2.00146
551 -0.2636 2.00211
552 -0.2599 2.00230
553 -0.2411 2.00346
554 -0.2336 2.00405
555 -0.2262 2.00472
556 -0.2071 2.00689
557 -0.1992 2.00800
558 -0.1765 2.01204
559 -0.1538 2.01753
560 -0.1177 2.02959
561 -0.1075 2.03371
562 -0.0970 2.03822
563 -0.0855 2.04338
564 -0.0769 2.04734
565 -0.0552 2.05720
566 -0.0488 2.05991
567 -0.0391 2.06372
568 -0.0115 2.07055
569 0.0139 2.06798
570 0.0496 2.03939
571 0.0523 2.03565
572 0.0636 2.01712
573 0.0906 1.95175
574 0.1056 1.90123
575 0.1261 1.81413
576 0.1539 1.66210
577 5.6876 0.00000
578 6.6813 0.00000
579 6.7140 0.00000
580 6.7254 0.00000
581 6.7606 0.00000
582 6.8226 0.00000
583 6.8657 0.00000
584 7.3144 0.00000
585 7.3865 0.00000
586 7.4198 0.00000
587 7.4569 0.00000
588 7.4736 0.00000
589 7.4861 0.00000
590 7.5050 0.00000
591 7.5139 0.00000
592 7.5280 0.00000
593 7.5662 0.00000
594 7.6106 0.00000
595 7.6266 0.00000
596 7.9006 0.00000
597 7.9317 0.00000
598 7.9705 0.00000
599 8.0029 0.00000
600 8.0347 0.00000
601 8.0521 0.00000
602 8.0662 0.00000
603 8.1255 0.00000
604 8.1400 0.00000
605 8.1676 0.00000
606 8.2060 0.00000
607 8.2150 0.00000
608 8.2540 0.00000
609 8.2954 0.00000
610 8.3242 0.00000
611 8.3308 0.00000
612 8.3766 0.00000
613 8.3938 0.00000
614 8.4161 0.00000
615 8.4348 0.00000
616 8.4469 0.00000
617 8.4759 0.00000
618 8.5080 0.00000
619 8.5585 0.00000
620 8.5775 0.00000
621 8.5908 0.00000
622 8.6236 0.00000
623 8.6394 0.00000
624 8.6526 0.00000
625 8.6830 0.00000
626 8.7096 0.00000
627 8.7350 0.00000
628 8.7473 0.00000
629 8.7582 0.00000
630 8.7687 0.00000
631 8.7829 0.00000
632 8.7983 0.00000
633 8.8438 0.00000
634 8.8782 0.00000
635 8.9082 0.00000
636 8.9172 0.00000
637 8.9424 0.00000
638 8.9558 0.00000
639 8.9815 0.00000
640 9.0054 0.00000
641 9.0130 0.00000
642 9.0203 0.00000
643 9.0523 0.00000
644 9.0673 0.00000
645 9.0830 0.00000
646 9.0936 0.00000
647 9.1153 0.00000
648 9.1231 0.00000
649 9.1376 0.00000
650 9.1463 0.00000
651 9.1907 0.00000
652 9.1966 0.00000
653 9.2122 0.00000
654 9.2314 0.00000
655 9.2366 0.00000
656 9.2511 0.00000
657 9.2702 0.00000
658 9.2917 0.00000
659 9.3039 0.00000
660 9.3144 0.00000
661 9.3316 0.00000
662 9.3525 0.00000
663 9.3538 0.00000
664 9.3731 0.00000
665 9.3816 0.00000
666 9.4050 0.00000
667 9.4112 0.00000
668 9.4269 0.00000
669 9.4441 0.00000
670 9.4623 0.00000
671 9.4779 0.00000
672 9.4846 0.00000
673 9.5126 0.00000
674 9.5168 0.00000
675 9.5300 0.00000
676 9.5470 0.00000
677 9.5539 0.00000
678 9.5700 0.00000
679 9.5971 0.00000
680 9.6011 0.00000
681 9.6090 0.00000
682 9.6211 0.00000
683 9.6380 0.00000
684 9.6510 0.00000
685 9.6650 0.00000
686 9.6759 0.00000
687 9.6951 0.00000
688 9.7082 0.00000
689 9.7127 0.00000
690 9.7266 0.00000
691 9.7355 0.00000
692 9.7522 0.00000
693 9.7589 0.00000
694 9.7692 0.00000
695 9.7909 0.00000
696 9.8146 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.904 26.378 0.000 -0.003 -0.000 0.000 -0.005 -0.000
26.378 36.811 0.000 -0.004 -0.000 0.001 -0.007 -0.001
0.000 0.000 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.003 -0.004 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.000 -0.000 0.000 -0.000 4.236 0.000 -0.000 7.897
0.000 0.001 7.898 -0.001 0.000 14.736 -0.001 0.001
-0.005 -0.007 -0.001 7.898 -0.000 -0.001 14.736 -0.000
-0.000 -0.001 0.000 -0.000 7.897 0.001 -0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.127 -6.941 0.092 0.192 0.118 -0.035 -0.078 -0.046
-6.941 3.802 -0.065 -0.107 -0.077 0.022 0.043 0.028
0.092 -0.065 5.960 0.032 -0.283 -1.958 -0.009 0.110
0.192 -0.107 0.032 6.457 -0.103 -0.009 -2.158 0.036
0.118 -0.077 -0.283 -0.103 5.705 0.110 0.035 -1.860
-0.035 0.022 -1.958 -0.009 0.110 0.663 0.003 -0.042
-0.078 0.043 -0.009 -2.158 0.035 0.003 0.740 -0.013
-0.046 0.028 0.110 0.036 -1.860 -0.042 -0.013 0.626
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13843.72290-13502.64653-11103.09345 160.57447 352.42475 165.37912
Hartree 9390.94826 9509.72195 10049.00552 77.22244 168.34225 66.47171
E(xc) -5308.42459 -5307.76365 -5305.08073 0.12948 0.33645 0.16154
Local -12373.75584-12792.75655-15517.36426 -233.83677 -495.11419 -216.16346
n-local -1146.01012 -1147.68516 -1055.20398 2.45818 3.35305 1.77770
augment 587.55892 586.31569 566.27502 -0.48620 -1.73554 -1.03061
Kinetic 21252.59150 21207.36713 20837.49361 -4.08481 -40.99672 -22.93275
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.1687730 -18.8011348 -99.3222659 1.9767817 -13.3899462 -6.3367380
in kB -6.1039998 -9.4308706 -49.8212180 0.9915770 -6.7165547 -3.1785824
external PRESSURE = -21.7853628 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.685E-01 -.185E+02 0.122E+02 0.189E+00 0.183E+02 -.111E+02 -.623E-01 0.272E+00 -.107E+01 -.941E-03 -.272E-02 -.326E-02
0.873E+01 -.293E+01 -.573E+01 -.901E+01 0.474E+01 0.597E+01 0.331E+00 -.168E+01 -.212E+00 -.854E-03 -.122E-02 0.187E-02
0.894E+01 0.194E+00 0.555E+01 -.815E+01 0.132E+00 -.494E+01 -.853E+00 -.274E+00 -.455E+00 -.205E-02 -.125E-02 0.467E-03
0.890E+01 -.380E+01 -.970E+01 -.969E+01 0.370E+01 0.952E+01 0.648E+00 0.102E+00 0.809E-01 0.106E-03 -.732E-03 0.249E-02
0.414E+02 -.692E+01 0.416E+02 -.433E+02 0.481E+01 -.441E+02 0.202E+01 0.210E+01 0.247E+01 -.189E-02 0.515E-03 0.152E-02
0.459E+01 -.522E+02 0.406E+02 -.718E+01 0.547E+02 -.438E+02 0.278E+01 -.245E+01 0.324E+01 0.496E-03 -.125E-02 -.183E-02
0.704E+01 0.142E+02 0.120E+02 -.607E+01 -.130E+02 -.107E+02 -.116E+01 -.109E+01 -.140E+01 -.148E-02 -.839E-03 -.186E-02
-.125E+02 0.517E+02 -.216E+02 0.106E+02 -.555E+02 0.231E+02 0.183E+01 0.379E+01 -.143E+01 0.108E-03 -.195E-02 -.192E-02
-.446E+01 0.771E+01 0.448E+00 0.329E+01 -.753E+01 -.637E+00 0.124E+01 -.249E+00 0.346E+00 -.232E-03 0.156E-02 -.858E-03
0.555E+02 0.384E+01 -.479E+02 -.569E+02 -.213E+01 0.503E+02 0.132E+01 -.189E+01 -.255E+01 -.509E-03 0.167E-02 0.320E-02
0.122E+02 0.178E+01 0.171E+01 -.115E+02 -.144E+01 -.170E+01 -.795E+00 -.174E+00 -.342E-01 -.109E-02 0.318E-02 0.218E-02
0.877E+01 -.512E+01 -.770E+01 -.949E+01 0.415E+01 0.688E+01 0.749E+00 0.931E+00 0.955E+00 -.979E-03 0.167E-02 0.176E-02
-.632E+02 0.855E+01 0.268E+02 0.661E+02 -.808E+01 -.275E+02 -.301E+01 -.369E+00 0.557E+00 -.151E-02 -.402E-03 -.115E-04
0.125E+02 0.112E+02 -.363E+01 -.118E+02 -.119E+02 0.308E+01 -.737E+00 0.707E+00 0.583E+00 0.416E-03 -.753E-03 -.214E-02
-.242E+01 0.406E+01 0.127E+01 0.270E+01 -.398E+01 -.205E+01 -.408E+00 -.108E+00 0.869E+00 -.729E-03 0.222E-04 -.124E-02
0.931E+01 -.638E+01 -.448E+01 -.971E+01 0.507E+01 0.408E+01 0.373E+00 0.130E+01 0.569E+00 -.141E-02 0.168E-02 -.516E-03
-.421E+02 0.129E+02 0.202E+02 0.464E+02 -.122E+02 -.216E+02 -.435E+01 -.769E+00 0.151E+01 -.593E-03 0.119E-02 -.276E-03
0.417E+02 0.605E+01 -.426E+02 -.442E+02 -.319E+01 0.451E+02 0.256E+01 -.284E+01 -.257E+01 -.124E-02 -.508E-03 0.580E-03
-.738E+01 0.564E+01 -.111E+02 0.605E+01 -.497E+01 0.101E+02 0.133E+01 -.589E+00 0.105E+01 -.142E-02 -.210E-02 -.112E-03
0.248E+02 -.357E+01 -.124E+02 -.232E+02 0.210E+01 0.106E+02 -.162E+01 0.136E+01 0.182E+01 -.933E-03 -.329E-03 -.756E-04
-.436E+02 0.756E+01 0.275E+02 0.485E+02 -.705E+01 -.286E+02 -.509E+01 -.546E+00 0.113E+01 -.107E-02 -.320E-04 0.309E-03
0.465E+02 0.712E+01 -.427E+02 -.482E+02 -.404E+01 0.446E+02 0.162E+01 -.301E+01 -.187E+01 -.901E-03 0.162E-02 -.862E-04
0.169E-01 -.712E+01 0.710E+00 -.674E+00 0.752E+01 -.172E+01 0.582E+00 -.484E+00 0.106E+01 -.120E-02 0.553E-03 0.101E-02
0.987E+01 -.703E+01 -.354E+01 -.893E+01 0.561E+01 0.304E+01 -.930E+00 0.136E+01 0.607E+00 -.897E-03 0.865E-03 -.336E-05
0.677E+01 -.235E+02 0.168E+02 -.582E+01 0.226E+02 -.157E+02 -.813E+00 0.110E+01 -.107E+01 0.165E-03 -.168E-02 -.325E-02
-.147E+02 -.909E-01 0.371E+01 0.135E+02 0.561E+00 -.269E+01 0.117E+01 -.532E+00 -.912E+00 0.156E-02 -.104E-02 0.134E-02
0.415E+01 0.524E+00 0.144E+02 -.420E+01 -.972E+00 -.138E+02 -.266E-01 0.592E+00 -.742E+00 0.626E-03 -.427E-03 -.111E-02
-.263E+01 0.552E+01 0.365E+01 0.269E+01 -.494E+01 -.376E+01 -.233E-01 -.571E+00 0.866E-01 0.155E-02 -.117E-03 0.187E-02
0.114E+02 -.948E+01 -.469E+01 -.989E+01 0.955E+01 0.497E+01 -.140E+01 0.413E-02 -.355E+00 -.743E-04 0.426E-03 0.167E-02
-.285E+00 -.529E+02 0.527E+02 -.264E+01 0.547E+02 -.548E+02 0.292E+01 -.176E+01 0.215E+01 0.114E-02 -.688E-03 -.183E-02
0.125E+02 0.805E+01 -.257E+01 -.117E+02 -.813E+01 0.346E+01 -.756E+00 0.138E+00 -.107E+01 0.689E-04 -.250E-03 -.331E-03
-.469E+01 0.577E+02 -.259E+02 0.364E+01 -.617E+02 0.270E+02 0.109E+01 0.413E+01 -.127E+01 0.122E-02 -.196E-02 -.174E-02
-.870E+01 0.566E+01 -.450E+01 0.788E+01 -.546E+01 0.362E+01 0.938E+00 -.188E+00 0.947E+00 0.120E-02 0.872E-03 -.277E-03
0.881E+01 0.626E+01 -.439E+01 -.711E+01 -.598E+01 0.304E+01 -.160E+01 -.324E+00 0.127E+01 0.183E-02 0.161E-02 0.244E-02
-.252E+02 0.578E+01 -.378E+02 0.275E+02 -.801E+01 0.409E+02 -.230E+01 0.226E+01 -.327E+01 0.146E-02 0.203E-02 0.148E-02
0.445E+02 -.120E+02 0.263E+02 -.487E+02 0.103E+02 -.278E+02 0.439E+01 0.174E+01 0.154E+01 0.106E-02 0.893E-03 0.866E-04
-.626E+01 0.105E+02 -.306E+01 0.493E+01 -.105E+02 0.256E+01 0.140E+01 -.363E-01 0.356E+00 0.698E-03 -.660E-03 0.574E-03
-.838E+01 0.112E+02 -.714E+01 0.816E+01 -.119E+02 0.701E+01 0.366E+00 0.640E+00 0.137E+00 0.823E-03 -.355E-03 -.205E-02
0.104E+02 0.183E+01 -.966E+00 -.998E+01 -.166E+01 0.822E+00 -.439E+00 -.132E+00 0.234E+00 0.748E-03 0.148E-03 -.717E-03
0.112E+01 0.584E+01 -.189E+01 -.699E+00 -.615E+01 0.182E+01 -.394E+00 0.279E+00 0.191E+00 0.397E-03 0.364E-03 0.925E-04
0.585E+01 -.483E+01 -.445E+01 -.531E+01 0.318E+01 0.441E+01 -.432E+00 0.166E+01 0.332E-01 0.788E-03 0.336E-03 -.311E-03
-.688E+01 0.325E+01 0.752E+01 0.635E+01 -.358E+01 -.735E+01 0.735E+00 0.329E+00 -.109E+00 0.117E-02 -.857E-03 0.314E-04
-.583E+01 0.898E+01 0.197E+01 0.442E+01 -.725E+01 -.158E+01 0.153E+01 -.154E+01 -.418E+00 -.952E-04 -.142E-02 -.509E-03
0.143E+02 0.148E+00 -.133E+02 -.123E+02 -.471E+00 0.120E+02 -.220E+01 0.345E+00 0.132E+01 0.893E-03 -.447E-03 -.137E-03
0.104E+02 -.184E+01 0.316E+01 -.951E+01 0.146E+01 -.323E+01 -.728E+00 0.417E+00 0.169E-01 0.453E-03 0.654E-04 0.709E-03
-.944E+01 0.642E+01 -.327E+00 0.950E+01 -.679E+01 0.503E+00 0.142E-01 0.282E+00 -.118E+00 0.148E-02 0.134E-02 0.592E-03
-.559E+01 -.518E+01 -.148E+01 0.493E+01 0.603E+01 0.113E+01 0.761E+00 -.724E+00 0.325E+00 -.482E-03 0.301E-03 0.163E-02
0.168E+01 -.104E+02 0.320E+01 -.524E+00 0.103E+02 -.253E+01 -.112E+01 0.105E+00 -.712E+00 0.185E-03 0.705E-03 0.123E-02
-.276E+01 -.154E+02 0.126E+02 0.339E+01 0.156E+02 -.119E+02 -.600E+00 -.118E+00 -.645E+00 0.224E-03 -.172E-02 -.295E-02
-.592E+02 -.468E+01 -.223E+02 0.630E+02 0.361E+01 0.239E+02 -.394E+01 0.106E+01 -.175E+01 -.416E-03 -.770E-03 0.115E-02
-.268E+01 -.613E+01 0.929E+01 0.310E+01 0.577E+01 -.893E+01 -.439E+00 0.501E+00 -.399E+00 0.768E-03 -.820E-03 0.668E-04
-.157E+02 0.253E+01 0.143E+01 0.151E+02 -.302E+01 -.103E+01 0.525E+00 0.455E+00 -.569E+00 -.713E-03 -.929E-03 0.279E-02
-.564E+00 -.262E+01 -.627E+01 0.230E+01 0.303E+01 0.617E+01 -.169E+01 -.301E+00 0.110E+00 0.135E-02 0.126E-02 0.110E-02
-.405E+01 -.602E+02 0.451E+02 0.159E+01 0.615E+02 -.472E+02 0.250E+01 -.133E+01 0.196E+01 -.802E-03 -.209E-02 -.270E-02
0.857E+00 0.142E+02 -.547E+01 -.524E+00 -.140E+02 0.636E+01 -.449E+00 -.184E+00 -.957E+00 0.930E-03 -.129E-03 -.574E-03
-.191E+02 0.548E+02 -.233E+02 0.175E+02 -.586E+02 0.243E+02 0.159E+01 0.398E+01 -.895E+00 -.114E-02 -.250E-02 -.289E-02
-.863E+01 0.672E+01 -.191E+01 0.808E+01 -.634E+01 0.170E+01 0.660E+00 -.530E+00 0.339E+00 -.108E-02 0.212E-02 0.438E-03
-.832E+01 0.708E+01 -.269E+01 0.100E+02 -.780E+01 0.200E+01 -.170E+01 0.689E+00 0.585E+00 -.362E-03 0.163E-02 0.258E-02
-.987E+00 0.996E+00 0.720E+01 0.928E+00 -.754E+00 -.706E+01 0.101E-01 -.245E+00 -.178E+00 0.525E-03 0.153E-02 0.139E-02
-.124E+02 0.199E+01 0.574E+01 0.117E+02 -.221E+01 -.560E+01 0.861E+00 0.185E+00 -.155E+00 -.147E-02 0.488E-03 0.139E-02
-.247E+02 -.358E+00 -.851E+01 0.229E+02 -.367E+00 0.766E+01 0.186E+01 0.713E+00 0.789E+00 0.106E-02 -.138E-02 -.858E-05
-.233E+01 0.537E+01 -.267E+01 0.277E+01 -.639E+01 0.283E+01 -.403E+00 0.102E+01 -.308E-01 -.116E-02 0.179E-03 -.355E-02
-.232E+01 0.158E+01 -.338E+01 0.263E+01 -.114E+01 0.350E+01 -.391E+00 -.363E+00 -.868E-01 0.172E-02 -.420E-03 -.859E-03
-.420E+01 0.901E+01 -.104E+02 0.440E+01 -.840E+01 0.100E+02 -.195E+00 -.541E+00 0.524E+00 -.218E-03 0.133E-02 -.539E-03
-.504E+02 0.121E+02 0.187E+02 0.550E+02 -.105E+02 -.199E+02 -.451E+01 -.170E+01 0.136E+01 -.341E-03 0.575E-03 -.190E-03
-.178E+02 0.367E+01 0.647E+01 0.176E+02 -.334E+01 -.594E+01 0.168E+00 -.363E+00 -.611E+00 -.424E-03 -.290E-03 0.882E-03
-.161E+02 -.301E+01 -.573E+00 0.151E+02 0.294E+01 0.393E+00 0.945E+00 0.944E-01 0.148E+00 0.100E-02 -.236E-02 -.114E-02
0.207E+01 0.985E+00 -.490E+01 -.715E+00 -.185E+00 0.524E+01 -.147E+01 -.883E+00 -.301E+00 -.150E-03 0.156E-03 0.412E-03
-.138E+01 -.660E+01 -.111E+01 0.236E+01 0.647E+01 0.120E+01 -.101E+01 0.132E+00 -.163E+00 0.169E-02 -.266E-03 -.355E-03
0.250E+02 -.256E+01 -.355E+02 -.269E+02 0.425E+01 0.388E+02 0.194E+01 -.186E+01 -.308E+01 -.688E-03 0.750E-03 -.366E-03
-.846E+01 -.113E+02 -.703E+01 0.772E+01 0.114E+02 0.606E+01 0.760E+00 -.397E-01 0.872E+00 0.115E-02 0.638E-03 0.730E-03
0.103E+02 0.627E+01 0.841E+01 -.883E+01 -.545E+01 -.804E+01 -.158E+01 -.113E+01 -.246E+00 0.946E-03 0.165E-02 0.103E-02
0.125E+02 -.644E+02 -.690E+02 -.154E+02 0.778E+02 0.852E+02 0.291E+01 -.136E+02 -.163E+02 -.150E-02 -.507E-02 -.136E-02
0.120E+02 0.259E+02 0.519E+02 -.112E+02 -.371E+02 -.673E+02 -.696E+00 0.112E+02 0.153E+02 -.137E-02 -.277E-02 0.373E-02
-.663E+01 -.493E+02 0.814E+02 0.898E+01 0.608E+02 -.967E+02 -.234E+01 -.116E+02 0.153E+02 -.151E-02 -.546E-02 -.308E-02
0.375E+02 0.320E+02 -.104E+03 -.384E+02 -.426E+02 0.122E+03 0.992E+00 0.108E+02 -.173E+02 -.101E-02 0.208E-02 0.526E-02
0.589E+02 -.247E+01 0.761E+02 -.717E+02 0.378E+01 -.915E+02 0.128E+02 -.127E+01 0.153E+02 0.125E-02 -.100E-02 0.666E-03
0.531E+02 0.148E+02 -.782E+02 -.654E+02 -.192E+02 0.935E+02 0.123E+02 0.433E+01 -.153E+02 -.123E-02 -.858E-03 0.394E-02
-.446E+01 -.675E+02 -.575E+02 0.156E+02 0.790E+02 0.716E+02 -.113E+02 -.116E+02 -.140E+02 -.229E-02 -.882E-03 0.349E-02
-.348E+02 -.657E+02 -.387E+02 0.486E+02 0.766E+02 0.523E+02 -.137E+02 -.110E+02 -.136E+02 -.273E-02 0.192E-03 0.958E-03
0.255E+02 -.241E+02 0.769E+02 -.300E+02 0.316E+02 -.897E+02 0.454E+01 -.759E+01 0.128E+02 -.163E-02 0.592E-03 0.144E-02
-.671E+00 0.958E+02 -.745E+02 0.322E+01 -.110E+03 0.918E+02 -.263E+01 0.142E+02 -.173E+02 0.795E-03 -.375E-02 -.481E-02
0.484E+02 0.357E+02 0.420E+02 -.590E+02 -.403E+02 -.547E+02 0.105E+02 0.470E+01 0.127E+02 -.207E-03 -.187E-02 -.101E-02
0.362E+02 -.118E+02 -.714E+02 -.460E+02 0.190E+02 0.876E+02 0.993E+01 -.724E+01 -.161E+02 -.888E-03 -.303E-02 -.335E-02
-.416E+02 -.664E+01 -.449E+02 0.532E+02 -.250E+00 0.614E+02 -.117E+02 0.694E+01 -.165E+02 -.531E-03 -.347E-02 -.286E-02
-.267E+02 -.377E+02 0.907E+02 0.381E+02 0.381E+02 -.106E+03 -.114E+02 -.374E+00 0.153E+02 -.217E-02 -.369E-02 -.365E-02
-.545E+01 -.241E+02 -.516E+02 0.751E+01 0.342E+02 0.645E+02 -.200E+01 -.100E+02 -.129E+02 -.860E-03 0.173E-02 0.113E-02
0.165E+02 0.639E+02 0.563E+02 -.122E+02 -.781E+02 -.741E+02 -.446E+01 0.143E+02 0.179E+02 -.359E-04 0.348E-02 0.358E-02
0.154E+02 -.412E+02 0.648E+02 -.177E+02 0.524E+02 -.794E+02 0.225E+01 -.112E+02 0.146E+02 -.160E-02 0.561E-02 0.834E-03
0.298E+02 0.201E+02 -.824E+02 -.306E+02 -.306E+02 0.963E+02 0.688E+00 0.105E+02 -.139E+02 -.154E-02 -.482E-03 0.602E-03
0.463E+02 -.442E+02 0.772E+02 -.605E+02 0.538E+02 -.950E+02 0.142E+02 -.955E+01 0.179E+02 0.596E-03 0.225E-02 0.157E-02
0.582E+02 0.299E+02 -.937E+02 -.725E+02 -.367E+02 0.113E+03 0.144E+02 0.676E+01 -.191E+02 -.149E-02 0.191E-02 0.303E-02
-.100E+03 0.457E+02 0.741E+02 0.116E+03 -.533E+02 -.917E+02 -.157E+02 0.767E+01 0.177E+02 -.173E-02 0.236E-03 0.390E-02
-.287E+02 -.163E+02 -.243E+02 0.317E+02 0.252E+02 0.356E+02 -.300E+01 -.907E+01 -.113E+02 -.135E-02 -.121E-02 -.438E-03
0.810E+01 0.546E+02 0.708E+02 -.696E+01 -.675E+02 -.877E+02 -.112E+01 0.129E+02 0.169E+02 -.303E-03 0.440E-03 -.355E-02
0.339E+02 -.192E+02 0.683E+02 -.478E+02 0.257E+02 -.824E+02 0.139E+02 -.641E+01 0.141E+02 -.668E-03 -.104E-02 -.112E-02
0.490E+02 0.249E+02 -.888E+02 -.551E+02 -.360E+02 0.105E+03 0.605E+01 0.109E+02 -.160E+02 -.135E-02 0.310E-02 -.138E-02
0.592E+02 -.233E+02 0.711E+02 -.716E+02 0.297E+02 -.859E+02 0.125E+02 -.635E+01 0.148E+02 -.706E-03 0.518E-03 -.103E-02
0.435E+02 0.417E+02 -.586E+02 -.546E+02 -.515E+02 0.712E+02 0.111E+02 0.976E+01 -.125E+02 -.177E-02 0.766E-03 -.281E-02
-.306E+02 -.162E+02 -.634E+02 0.433E+02 0.238E+02 0.776E+02 -.126E+02 -.764E+01 -.143E+02 0.111E-02 0.215E-02 -.230E-02
-.418E+02 0.297E+02 0.697E+02 0.541E+02 -.347E+02 -.863E+02 -.124E+02 0.502E+01 0.165E+02 -.177E-02 0.364E-03 -.445E-02
-.227E+02 -.432E+02 -.452E+02 0.281E+02 0.540E+02 0.602E+02 -.536E+01 -.109E+02 -.149E+02 -.131E-02 0.340E-02 0.215E-03
-.476E+01 0.647E+02 0.511E+02 0.122E+02 -.771E+02 -.685E+02 -.749E+01 0.125E+02 0.175E+02 -.151E-02 -.170E-03 0.239E-03
0.281E+02 -.110E+02 0.575E+02 -.367E+02 0.182E+02 -.713E+02 0.855E+01 -.719E+01 0.138E+02 -.971E-03 -.267E-03 -.108E-02
0.201E+02 0.259E+02 -.654E+02 -.214E+02 -.361E+02 0.787E+02 0.129E+01 0.102E+02 -.134E+02 -.159E-02 -.142E-02 0.151E-02
0.724E+02 -.279E+02 0.785E+02 -.880E+02 0.349E+02 -.984E+02 0.155E+02 -.692E+01 0.200E+02 -.914E-03 -.213E-02 -.147E-02
0.530E+02 0.355E+02 -.765E+02 -.644E+02 -.427E+02 0.917E+02 0.113E+02 0.728E+01 -.152E+02 -.153E-02 -.112E-02 0.115E-03
-.841E+02 0.191E+02 0.699E+02 0.981E+02 -.233E+02 -.847E+02 -.138E+02 0.425E+01 0.150E+02 -.106E-02 -.605E-03 0.715E-03
-.540E+02 -.319E+02 -.287E+02 0.637E+02 0.398E+02 0.412E+02 -.965E+01 -.789E+01 -.125E+02 -.140E-02 0.556E-03 -.752E-03
-.206E+02 0.640E+02 0.752E+02 0.299E+02 -.796E+02 -.948E+02 -.929E+01 0.157E+02 0.197E+02 -.142E-02 0.240E-02 0.742E-03
0.486E+02 -.135E+02 0.563E+02 -.617E+02 0.182E+02 -.667E+02 0.129E+02 -.470E+01 0.104E+02 -.307E-03 0.822E-03 0.747E-03
-.299E+02 -.170E+00 -.554E+02 0.380E+02 -.116E+02 0.701E+02 -.806E+01 0.118E+02 -.147E+02 -.560E-03 0.302E-03 -.570E-03
0.498E+02 -.531E+02 0.636E+02 -.643E+02 0.633E+02 -.791E+02 0.145E+02 -.103E+02 0.155E+02 -.163E-02 0.869E-03 0.148E-02
0.597E+02 0.379E+02 -.725E+02 -.732E+02 -.469E+02 0.888E+02 0.133E+02 0.907E+01 -.164E+02 -.127E-02 0.118E-02 0.464E-03
-.503E+02 0.630E+02 0.473E+02 0.622E+02 -.753E+02 -.593E+02 -.120E+02 0.123E+02 0.120E+02 -.991E-03 0.279E-02 -.989E-03
0.107E+02 -.736E+02 -.756E+02 -.120E+02 0.879E+02 0.953E+02 0.119E+01 -.145E+02 -.197E+02 0.419E-03 -.390E-02 -.277E-02
0.136E+02 0.370E+02 0.685E+02 -.185E+02 -.499E+02 -.843E+02 0.495E+01 0.130E+02 0.157E+02 0.128E-02 -.126E-02 0.189E-02
-.270E+02 -.491E+02 0.867E+02 0.348E+02 0.603E+02 -.102E+03 -.790E+01 -.113E+02 0.157E+02 0.177E-02 -.386E-02 -.397E-02
-.269E+00 0.523E+02 -.690E+02 -.705E+00 -.653E+02 0.855E+02 0.101E+01 0.130E+02 -.165E+02 0.230E-02 0.275E-02 0.371E-02
0.340E+02 -.194E+02 0.719E+02 -.450E+02 0.237E+02 -.859E+02 0.110E+02 -.427E+01 0.140E+02 0.252E-02 -.860E-03 0.448E-03
0.398E+02 -.110E+02 -.565E+02 -.512E+02 0.151E+02 0.715E+02 0.114E+02 -.412E+01 -.149E+02 0.187E-02 0.166E-02 0.199E-02
-.496E+02 -.266E+02 -.847E+02 0.645E+02 0.318E+02 0.102E+03 -.150E+02 -.514E+01 -.171E+02 0.101E-02 -.481E-03 0.341E-02
-.308E+02 0.110E+02 0.614E+02 0.447E+02 -.168E+02 -.768E+02 -.139E+02 0.573E+01 0.155E+02 -.686E-03 0.212E-03 0.286E-02
-.132E+01 -.556E+02 -.730E+02 0.180E+01 0.670E+02 0.880E+02 -.434E+00 -.116E+02 -.149E+02 -.110E-02 0.693E-03 0.204E-02
0.266E+01 -.394E+02 0.460E+02 0.200E+00 0.499E+02 -.583E+02 -.294E+01 -.104E+02 0.123E+02 0.699E-03 0.782E-03 0.321E-02
-.146E+02 0.967E+02 -.717E+02 0.177E+02 -.111E+03 0.876E+02 -.310E+01 0.143E+02 -.158E+02 0.123E-02 -.362E-02 -.422E-02
0.375E+02 0.551E+02 0.312E+02 -.475E+02 -.625E+02 -.439E+02 0.991E+01 0.751E+01 0.128E+02 0.202E-02 -.588E-03 -.466E-03
0.254E+02 -.253E+02 -.675E+02 -.319E+02 0.378E+02 0.815E+02 0.656E+01 -.125E+02 -.139E+02 0.125E-02 -.312E-02 -.152E-02
-.510E+02 -.390E+01 -.367E+02 0.642E+02 -.380E+01 0.537E+02 -.132E+02 0.778E+01 -.171E+02 0.789E-03 -.238E-02 -.341E-02
-.714E+01 -.470E+02 0.896E+02 0.156E+02 0.497E+02 -.103E+03 -.871E+01 -.273E+01 0.134E+02 0.416E-03 -.243E-02 -.330E-02
0.129E+02 -.203E+02 -.427E+02 -.168E+02 0.307E+02 0.551E+02 0.396E+01 -.106E+02 -.123E+02 0.155E-02 0.208E-02 0.112E-03
-.248E+02 0.246E+02 0.813E+02 0.315E+02 -.329E+02 -.969E+02 -.666E+01 0.838E+01 0.156E+02 0.114E-02 0.239E-02 0.212E-02
0.163E+02 -.516E+02 0.554E+02 -.213E+02 0.656E+02 -.727E+02 0.506E+01 -.139E+02 0.174E+02 0.160E-02 0.378E-02 0.147E-02
0.317E+02 0.480E+02 -.371E+02 -.371E+02 -.598E+02 0.512E+02 0.532E+01 0.116E+02 -.141E+02 0.933E-03 -.106E-02 -.915E-03
0.701E+02 -.341E+02 0.658E+02 -.839E+02 0.437E+02 -.799E+02 0.138E+02 -.969E+01 0.142E+02 0.149E-02 0.161E-02 0.107E-02
-.381E+02 -.388E+01 -.874E+02 0.516E+02 0.755E+01 0.106E+03 -.136E+02 -.367E+01 -.182E+02 0.164E-02 -.207E-03 0.117E-02
-.203E+02 0.286E+02 0.687E+02 0.347E+02 -.327E+02 -.882E+02 -.144E+02 0.418E+01 0.194E+02 0.676E-04 0.988E-03 0.281E-02
0.578E+02 -.116E+02 -.427E+02 -.693E+02 0.219E+02 0.523E+02 0.115E+02 -.103E+02 -.956E+01 0.533E-03 -.154E-02 0.570E-03
-.276E+02 0.533E+02 0.629E+02 0.327E+02 -.654E+02 -.789E+02 -.508E+01 0.120E+02 0.160E+02 0.153E-02 -.781E-03 -.290E-02
0.118E+02 -.415E+02 0.675E+02 -.129E+02 0.544E+02 -.834E+02 0.120E+01 -.129E+02 0.159E+02 -.389E-03 -.182E-02 -.874E-03
0.231E+02 0.453E+02 -.778E+02 -.309E+02 -.574E+02 0.947E+02 0.781E+01 0.121E+02 -.169E+02 0.963E-03 0.250E-02 0.645E-03
0.380E+02 -.240E+02 0.603E+02 -.503E+02 0.321E+02 -.745E+02 0.124E+02 -.810E+01 0.141E+02 0.200E-02 -.758E-04 -.552E-03
0.486E+02 0.465E+02 -.579E+02 -.613E+02 -.561E+02 0.715E+02 0.126E+02 0.967E+01 -.137E+02 0.160E-03 0.830E-04 -.101E-02
-.535E+02 -.141E+02 -.815E+02 0.661E+02 0.209E+02 0.979E+02 -.126E+02 -.686E+01 -.164E+02 0.111E-02 0.132E-02 -.264E-03
-.446E+02 0.436E+02 0.748E+02 0.590E+02 -.499E+02 -.935E+02 -.145E+02 0.627E+01 0.186E+02 0.103E-02 0.902E-04 -.317E-02
-.336E+02 -.170E+02 -.978E+02 0.403E+02 0.274E+02 0.116E+03 -.668E+01 -.104E+02 -.185E+02 0.603E-03 0.161E-02 -.291E-03
-.616E+01 0.485E+02 0.690E+02 0.791E+01 -.598E+02 -.848E+02 -.179E+01 0.114E+02 0.157E+02 0.175E-02 -.116E-02 -.112E-02
0.981E+01 -.306E+02 0.661E+02 -.113E+02 0.420E+02 -.810E+02 0.157E+01 -.115E+02 0.149E+02 0.929E-04 -.623E-03 -.170E-02
-.593E+01 0.374E+02 -.744E+02 0.660E+01 -.491E+02 0.903E+02 -.753E+00 0.117E+02 -.159E+02 0.205E-02 -.151E-02 0.371E-03
0.376E+02 -.358E+02 0.574E+02 -.515E+02 0.451E+02 -.731E+02 0.140E+02 -.931E+01 0.157E+02 0.168E-02 -.222E-02 -.198E-02
0.453E+02 0.313E+02 -.773E+02 -.592E+02 -.385E+02 0.934E+02 0.139E+02 0.717E+01 -.161E+02 0.647E-03 -.136E-02 -.112E-02
-.470E+02 -.284E+02 -.764E+02 0.621E+02 0.346E+02 0.940E+02 -.152E+02 -.619E+01 -.176E+02 0.892E-03 0.326E-03 -.221E-03
-.850E+01 0.388E+02 0.670E+02 0.208E+02 -.475E+02 -.823E+02 -.124E+02 0.874E+01 0.153E+02 -.101E-02 -.443E-03 -.333E-03
0.559E+01 -.411E+02 -.682E+02 -.423E+01 0.532E+02 0.851E+02 -.143E+01 -.122E+02 -.167E+02 0.117E-03 0.100E-02 0.122E-03
-.205E+02 0.404E+02 0.828E+02 0.232E+02 -.549E+02 -.101E+03 -.267E+01 0.145E+02 0.186E+02 0.787E-03 0.216E-02 0.823E-03
0.172E+02 -.469E+02 0.674E+02 -.212E+02 0.576E+02 -.831E+02 0.408E+01 -.107E+02 0.156E+02 -.649E-03 0.584E-03 0.135E-02
-.288E+02 0.299E+01 -.514E+02 0.352E+02 -.157E+02 0.680E+02 -.639E+01 0.127E+02 -.165E+02 0.114E-02 0.101E-02 0.309E-04
0.342E+02 -.464E+02 0.523E+02 -.464E+02 0.535E+02 -.659E+02 0.122E+02 -.715E+01 0.136E+02 0.717E-03 0.850E-03 0.170E-02
0.378E+02 -.143E+01 -.637E+02 -.493E+02 -.170E+01 0.783E+02 0.114E+02 0.309E+01 -.146E+02 0.255E-03 0.202E-02 0.165E-02
-.373E+02 -.358E+02 -.612E+02 0.505E+02 0.480E+02 0.739E+02 -.133E+02 -.122E+02 -.126E+02 0.979E-03 0.203E-02 0.259E-03
-.762E+01 0.461E+02 0.495E+02 0.189E+02 -.570E+02 -.615E+02 -.112E+02 0.109E+02 0.121E+02 -.134E-03 0.278E-02 -.490E-04
-.146E+02 -.618E+02 -.695E+02 0.147E+02 0.747E+02 0.867E+02 -.968E-01 -.129E+02 -.173E+02 0.125E-02 -.268E-02 -.214E-02
-.617E+02 0.379E+02 0.413E+02 0.706E+02 -.489E+02 -.550E+02 -.887E+01 0.108E+02 0.138E+02 -.638E-03 -.252E-02 0.396E-02
-.148E+02 -.538E+02 0.897E+02 0.169E+02 0.667E+02 -.107E+03 -.214E+01 -.131E+02 0.169E+02 0.552E-03 -.383E-02 -.247E-02
0.857E+00 0.546E+02 -.741E+02 -.705E+01 -.669E+02 0.908E+02 0.622E+01 0.125E+02 -.167E+02 0.958E-04 0.181E-02 0.443E-02
0.316E+02 -.345E+02 0.600E+02 -.430E+02 0.432E+02 -.723E+02 0.115E+02 -.869E+01 0.122E+02 -.273E-02 -.672E-03 0.348E-02
0.305E+02 0.361E+02 -.508E+02 -.421E+02 -.448E+02 0.645E+02 0.116E+02 0.871E+01 -.136E+02 0.101E-02 0.228E-03 0.296E-02
-.949E+02 -.380E+02 -.694E+02 0.110E+03 0.468E+02 0.843E+02 -.153E+02 -.877E+01 -.149E+02 0.117E-02 0.145E-03 0.236E-02
-.498E+02 0.447E+00 0.635E+02 0.625E+02 -.191E+01 -.789E+02 -.127E+02 0.137E+01 0.154E+02 0.255E-02 0.569E-03 0.231E-02
-.689E+01 -.506E+02 -.739E+02 0.692E+01 0.621E+02 0.884E+02 -.596E-02 -.115E+02 -.145E+02 0.152E-02 0.110E-02 0.136E-02
-.243E+02 -.283E+02 0.438E+02 0.288E+02 0.389E+02 -.565E+02 -.457E+01 -.107E+02 0.126E+02 0.208E-02 0.159E-02 0.250E-02
-.183E+02 0.955E+02 -.717E+02 0.207E+02 -.111E+03 0.885E+02 -.244E+01 0.150E+02 -.169E+02 -.257E-02 -.381E-02 -.593E-02
0.334E+02 0.197E+02 0.461E+02 -.449E+02 -.188E+02 -.593E+02 0.115E+02 -.832E+00 0.132E+02 -.162E-02 -.129E-02 -.177E-02
0.191E+02 -.158E+02 -.790E+02 -.277E+02 0.263E+02 0.950E+02 0.871E+01 -.105E+02 -.160E+02 0.320E-03 -.242E-02 -.307E-02
-.580E+02 -.161E+02 -.543E+02 0.710E+02 0.118E+02 0.724E+02 -.131E+02 0.440E+01 -.180E+02 -.931E-03 -.336E-02 -.322E-02
-.295E+02 -.404E+02 0.102E+03 0.402E+02 0.422E+02 -.118E+03 -.107E+02 -.187E+01 0.157E+02 0.566E-03 -.171E-02 -.233E-02
-.181E+02 -.343E+02 -.562E+02 0.207E+02 0.456E+02 0.713E+02 -.258E+01 -.112E+02 -.151E+02 0.666E-04 0.180E-02 0.155E-02
-.164E+02 0.479E+02 0.746E+02 0.165E+02 -.604E+02 -.900E+02 -.186E+00 0.125E+02 0.154E+02 -.430E-03 0.183E-02 0.387E-02
0.115E+02 -.358E+02 0.644E+02 -.163E+02 0.461E+02 -.791E+02 0.483E+01 -.103E+02 0.148E+02 -.132E-03 0.449E-02 0.170E-02
-.199E+02 0.402E+02 -.570E+02 0.203E+02 -.522E+02 0.719E+02 -.326E+00 0.120E+02 -.147E+02 -.111E-02 -.249E-03 0.947E-03
0.367E+02 -.208E+02 0.736E+02 -.496E+02 0.263E+02 -.885E+02 0.130E+02 -.561E+01 0.149E+02 -.206E-02 0.335E-02 0.291E-02
0.374E+02 0.198E+02 -.553E+02 -.508E+02 -.249E+02 0.707E+02 0.132E+02 0.507E+01 -.154E+02 -.635E-03 0.803E-03 0.172E-02
-.650E+02 -.188E+01 -.827E+02 0.800E+02 0.587E+01 0.999E+02 -.151E+02 -.400E+01 -.171E+02 -.138E-03 -.260E-03 0.163E-02
-.547E+02 0.283E+02 0.786E+02 0.698E+02 -.335E+02 -.972E+02 -.152E+02 0.513E+01 0.185E+02 0.157E-02 0.104E-02 0.186E-02
0.296E+02 -.238E+02 -.648E+02 -.400E+02 0.359E+02 0.777E+02 0.104E+02 -.122E+02 -.128E+02 0.137E-02 -.203E-02 -.517E-03
-.211E+02 0.474E+02 0.620E+02 0.234E+02 -.593E+02 -.778E+02 -.233E+01 0.120E+02 0.158E+02 -.900E-03 0.300E-03 -.415E-02
-.606E+01 -.425E+02 0.706E+02 0.531E+01 0.558E+02 -.875E+02 0.779E+00 -.132E+02 0.168E+02 0.993E-03 -.234E-02 -.125E-02
0.334E+02 0.275E+02 -.101E+03 -.419E+02 -.380E+02 0.120E+03 0.859E+01 0.106E+02 -.181E+02 -.670E-03 0.213E-02 -.533E-03
0.239E+02 -.439E+02 0.454E+02 -.343E+02 0.575E+02 -.564E+02 0.105E+02 -.135E+02 0.109E+02 -.213E-03 -.369E-03 -.245E-02
0.304E+02 0.390E+02 -.679E+02 -.426E+02 -.484E+02 0.809E+02 0.121E+02 0.943E+01 -.130E+02 0.936E-03 -.455E-03 -.176E-02
-.523E+02 -.220E+02 -.691E+02 0.651E+02 0.294E+02 0.842E+02 -.128E+02 -.741E+01 -.152E+02 -.237E-02 0.225E-02 -.142E-02
-.459E+02 0.374E+02 0.573E+02 0.583E+02 -.439E+02 -.721E+02 -.126E+02 0.649E+01 0.146E+02 0.177E-03 -.243E-03 -.239E-02
-.560E+02 -.344E+02 -.403E+02 0.648E+02 0.453E+02 0.542E+02 -.879E+01 -.108E+02 -.140E+02 -.224E-04 0.113E-02 0.572E-03
-.241E+02 0.368E+02 0.619E+02 0.259E+02 -.470E+02 -.761E+02 -.179E+01 0.102E+02 0.142E+02 -.204E-03 0.583E-04 -.151E-04
0.289E+02 -.183E+02 0.686E+02 -.413E+02 0.261E+02 -.845E+02 0.123E+02 -.771E+01 0.159E+02 0.119E-02 0.361E-05 -.118E-02
0.372E+02 0.855E+01 -.683E+02 -.511E+02 -.128E+02 0.833E+02 0.138E+02 0.429E+01 -.149E+02 0.142E-02 -.118E-02 0.920E-03
0.278E+02 -.314E+02 0.450E+02 -.378E+02 0.399E+02 -.570E+02 0.101E+02 -.842E+01 0.120E+02 -.949E-03 -.187E-02 0.630E-05
0.193E+02 0.446E+02 -.469E+02 -.291E+02 -.566E+02 0.570E+02 0.981E+01 0.120E+02 -.101E+02 0.173E-02 -.109E-02 0.328E-03
-.634E+02 -.152E+02 -.745E+02 0.773E+02 0.181E+02 0.916E+02 -.138E+02 -.293E+01 -.170E+02 0.125E-02 0.593E-03 -.345E-03
-.482E+02 0.235E+02 0.766E+02 0.621E+02 -.298E+02 -.929E+02 -.140E+02 0.632E+01 0.163E+02 0.153E-02 -.755E-03 -.894E-03
-.910E+01 -.501E+02 -.804E+02 0.886E+01 0.634E+02 0.977E+02 0.203E+00 -.134E+02 -.172E+02 0.198E-02 0.573E-03 -.339E-03
-.315E+02 0.601E+02 0.723E+02 0.397E+02 -.749E+02 -.913E+02 -.821E+01 0.150E+02 0.189E+02 -.439E-03 0.283E-02 -.355E-03
-.137E+01 -.600E+02 0.675E+02 -.697E+00 0.724E+02 -.847E+02 0.210E+01 -.123E+02 0.173E+02 0.163E-02 0.785E-03 0.938E-03
-.827E+01 0.110E+02 -.610E+02 0.995E+01 -.240E+02 0.783E+02 -.170E+01 0.130E+02 -.172E+02 -.322E-03 0.617E-03 -.693E-03
0.377E+02 -.976E+02 0.562E+02 -.480E+02 0.117E+03 -.675E+02 0.105E+02 -.195E+02 0.112E+02 -.499E-03 0.375E-03 -.208E-03
0.360E+02 0.169E+02 -.542E+02 -.468E+02 -.232E+02 0.663E+02 0.109E+02 0.632E+01 -.122E+02 0.150E-02 0.162E-02 0.133E-02
-.862E+02 0.563E+02 0.543E+02 0.101E+03 -.681E+02 -.674E+02 -.145E+02 0.118E+02 0.130E+02 0.121E-02 0.170E-02 0.449E-03
-.590E+01 -.459E+01 0.108E+02 0.432E+01 0.767E+01 -.956E+01 0.176E+01 -.316E+01 -.130E+01 -.746E-03 -.377E-03 0.153E-02
-.309E+01 -.617E+01 0.996E+01 0.657E+01 0.765E+01 -.886E+01 -.366E+01 -.153E+01 -.125E+01 -.381E-03 -.150E-02 -.120E-02
0.621E+01 0.646E+01 -.138E+02 -.777E+01 -.969E+01 0.124E+02 0.160E+01 0.331E+01 0.147E+01 -.146E-02 -.128E-03 0.919E-03
-.183E+01 0.103E+02 -.142E+02 0.734E+00 -.143E+02 0.134E+02 0.133E+01 0.418E+01 0.908E+00 -.125E-02 0.187E-03 0.387E-03
-.344E+00 0.115E+02 -.190E+02 0.350E+00 -.154E+02 0.186E+02 0.181E+00 0.398E+01 0.444E+00 -.287E-03 0.116E-02 -.746E-03
0.172E+00 0.328E+00 0.150E+02 0.337E+01 0.107E+01 -.138E+02 -.371E+01 -.155E+01 -.123E+01 0.492E-03 -.957E-03 -.615E-03
0.471E+01 -.611E+01 -.116E+02 -.385E+01 0.945E+01 0.109E+02 -.104E+01 -.345E+01 0.877E+00 0.955E-03 0.145E-02 0.887E-03
-.518E+01 -.470E+01 0.134E+02 0.840E+01 0.642E+01 -.121E+02 -.334E+01 -.191E+01 -.136E+01 -.215E-03 -.995E-03 -.972E-03
-.111E+02 0.733E+01 -.176E+02 0.103E+02 -.104E+02 0.168E+02 0.613E+00 0.314E+01 0.322E+00 -.199E-03 0.116E-02 -.237E-03
0.485E+01 0.387E+02 -.510E+01 -.522E+01 -.438E+02 0.668E+01 0.486E+00 0.507E+01 -.162E+01 -.200E-03 -.841E-04 0.224E-03
0.449E+02 -.570E+01 -.662E+01 -.498E+02 0.592E+01 0.800E+01 0.503E+01 -.410E+00 -.146E+01 -.185E-03 -.483E-03 -.468E-03
0.570E+01 -.439E+02 0.345E+01 -.585E+01 0.490E+02 -.465E+01 0.333E+00 -.514E+01 0.124E+01 -.390E-03 -.758E-04 0.154E-03
0.984E+01 -.386E+02 0.827E+01 -.105E+02 0.433E+02 -.101E+02 0.819E+00 -.479E+01 0.192E+01 -.361E-03 -.155E-04 0.221E-03
0.185E+02 -.350E+02 0.134E+02 -.199E+02 0.394E+02 -.157E+02 0.146E+01 -.454E+01 0.231E+01 -.120E-03 0.124E-03 -.233E-03
0.439E+02 -.651E+01 -.591E+01 -.487E+02 0.681E+01 0.755E+01 0.493E+01 -.468E+00 -.170E+01 0.240E-03 -.351E-03 -.320E-03
-.854E+01 0.400E+02 0.102E+02 0.917E+01 -.450E+02 -.120E+02 -.768E+00 0.496E+01 0.182E+01 0.293E-03 0.783E-03 0.474E-03
0.448E+02 -.181E+01 -.294E+01 -.499E+02 0.172E+01 0.408E+01 0.514E+01 -.747E-01 -.118E+01 0.413E-03 -.218E-03 -.418E-03
0.134E+02 -.348E+02 0.968E+01 -.142E+02 0.395E+02 -.117E+02 0.101E+01 -.483E+01 0.215E+01 0.116E-03 0.387E-03 -.279E-03
-.178E+02 -.158E+01 0.369E+02 0.208E+02 0.134E+01 -.413E+02 -.303E+01 0.165E+00 0.441E+01 -.342E-03 -.260E-03 0.408E-03
0.611E+00 0.134E+02 0.347E+02 -.790E+00 -.163E+02 -.390E+02 0.202E+00 0.298E+01 0.446E+01 -.158E-03 -.195E-03 -.115E-03
-.128E+02 0.321E+01 -.374E+02 0.158E+02 -.334E+01 0.418E+02 -.297E+01 0.120E+00 -.447E+01 -.288E-03 -.229E-03 -.115E-04
-.173E+02 -.605E+01 -.353E+02 0.204E+02 0.698E+01 0.394E+02 -.313E+01 -.979E+00 -.419E+01 -.340E-03 0.113E-03 0.889E-04
-.175E+02 -.119E+02 -.337E+02 0.206E+02 0.136E+02 0.375E+02 -.318E+01 -.184E+01 -.389E+01 -.118E-03 0.113E-03 -.239E-03
0.350E+01 0.160E+02 0.361E+02 -.395E+01 -.190E+02 -.405E+02 0.470E+00 0.297E+01 0.439E+01 0.154E-03 0.839E-04 0.217E-03
0.172E+02 0.267E+01 -.346E+02 -.203E+02 -.350E+01 0.388E+02 0.314E+01 0.903E+00 -.429E+01 0.291E-03 0.290E-03 0.130E-03
-.228E+01 0.132E+02 0.387E+02 0.264E+01 -.161E+02 -.432E+02 -.330E+00 0.292E+01 0.452E+01 0.551E-04 0.128E-03 0.299E-03
-.189E+02 -.708E+01 -.369E+02 0.224E+02 0.843E+01 0.415E+02 -.329E+01 -.130E+01 -.436E+01 -.766E-04 0.163E-03 0.328E-04
-----------------------------------------------------------------------------------------------
-.214E+01 0.104E+02 -.757E+01 -.426E-12 0.842E-12 -.142E-12 0.216E+01 -.104E+02 0.754E+01 0.256E-02 -.343E-02 0.328E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43704 1.29754 0.11203 0.056860 0.127105 0.034777
4.06526 1.02052 5.50193 0.046363 0.133703 0.033981
1.11664 3.87465 1.84194 -0.062140 0.051727 0.157159
3.60483 3.47631 3.64452 -0.142833 0.000868 -0.095887
1.66391 1.32918 7.44047 0.068894 -0.011710 -0.080705
3.90037 0.79419 13.02968 0.193005 0.014153 0.033724
0.99322 3.89462 9.17795 -0.184782 0.194272 -0.102117
3.42116 3.46042 11.05170 -0.025071 0.044549 0.020699
1.58315 6.34743 -0.04802 0.062041 -0.061598 0.155709
4.09195 6.02349 5.34989 -0.048910 -0.176062 -0.101596
0.98292 8.74046 1.85679 -0.159541 0.174940 -0.021312
3.47382 8.40121 3.52338 0.028893 -0.039598 0.137468
1.40520 6.38812 7.28581 -0.058960 0.096097 -0.150972
4.00918 5.91027 12.79743 0.026180 -0.028301 0.036480
0.90184 8.76630 9.18438 -0.124395 -0.035608 0.090389
3.42336 8.30982 10.95124 -0.029217 -0.009877 0.161067
1.38277 11.23791 0.04159 -0.071804 -0.032615 0.188460
4.07010 10.85287 5.40811 0.075529 0.020355 -0.063068
0.81512 13.64547 1.98128 0.001377 0.080502 -0.017651
3.43450 13.27555 3.63125 -0.038152 -0.109470 0.038412
1.42678 11.28220 7.40548 -0.144790 -0.041051 0.001602
4.00428 10.76380 12.78149 -0.060112 0.075682 0.015381
1.14043 13.72084 9.35822 -0.076464 -0.076906 0.052085
3.63575 13.14504 11.04067 0.015028 -0.060280 0.104930
6.41987 1.37105 0.12278 0.143597 0.213168 0.025415
8.87980 1.05292 5.53055 -0.005495 -0.062824 0.114687
6.03125 3.96742 1.76897 -0.073145 0.143409 -0.088349
8.43749 3.50621 3.68876 0.031752 0.002961 -0.023022
6.48371 1.46337 7.37546 0.073562 0.071153 -0.077169
8.77580 0.82918 12.97188 -0.006326 -0.007159 0.038965
5.87942 3.99505 9.15525 -0.014001 0.053175 -0.186591
8.28657 3.53251 11.06192 0.043904 0.147989 -0.139169
6.41023 6.42393 14.56300 0.124881 0.018815 0.060179
8.96270 5.92025 5.54311 0.098188 -0.041103 -0.084626
5.83144 8.80215 1.67944 0.017662 0.033062 -0.200100
8.39795 8.35877 3.68133 0.190101 -0.003193 0.099133
6.43729 6.39149 7.22104 0.076410 0.033205 -0.145165
8.94654 5.92991 12.88687 0.142631 -0.081769 0.007807
5.90733 8.76942 9.13794 -0.063907 0.034648 0.089312
8.32160 8.31707 11.01727 0.028027 -0.026351 0.119000
6.41059 11.28339 -0.02912 0.110559 0.017906 -0.015174
8.85946 10.82178 5.53544 0.200391 0.000083 0.064241
5.81451 13.70559 1.87955 0.129783 0.193964 -0.025342
8.21102 13.29576 3.76419 -0.127037 0.021575 0.090815
6.45657 11.22885 7.34536 0.110143 0.043478 -0.050421
8.79475 10.75365 12.82647 0.075601 -0.080436 0.058708
5.97249 13.70326 9.18080 0.102841 0.129666 -0.022601
8.45057 13.18242 11.02590 0.043092 -0.082983 -0.043042
11.24763 1.36064 0.07212 0.029084 0.148794 0.060556
13.70680 0.91603 5.53917 -0.155470 -0.018188 -0.162829
10.94490 3.85802 1.85276 -0.021666 0.145692 -0.032775
13.38169 3.41376 3.71687 -0.113098 -0.040175 -0.162855
11.34480 1.53434 7.37840 0.051940 0.108565 0.013447
13.67947 0.87134 13.00058 0.038158 0.006716 -0.127391
10.78892 4.01655 9.22982 -0.115785 0.023340 -0.066790
13.22799 3.57776 11.06986 0.000117 0.201833 0.027267
11.38211 6.35911 0.03220 0.116687 -0.146583 0.133136
13.72304 5.86019 5.54677 -0.018944 -0.022089 -0.104915
10.82958 8.82688 1.85512 -0.048351 -0.000753 -0.028934
13.24623 8.31595 3.69886 0.187900 -0.035417 -0.015653
11.32158 6.42193 7.36194 0.099303 -0.013497 -0.060928
13.82609 5.95914 12.90414 0.031714 0.001648 0.130953
10.77571 8.83694 9.19490 -0.074380 0.068365 0.034126
13.20061 8.38983 11.07162 0.005390 0.074065 0.136356
11.14295 11.29042 -0.01099 0.063950 -0.119796 0.125551
13.71169 10.76815 5.56678 -0.012462 -0.030674 -0.077744
10.55313 13.66718 1.85401 -0.101588 0.027086 -0.032643
12.99993 13.22422 3.74993 -0.116603 -0.082278 0.041533
11.28878 11.25839 7.37346 -0.024613 0.002801 -0.068829
13.75162 10.86249 12.79647 0.030308 -0.171076 0.184028
10.89003 13.73264 9.17204 0.026354 0.007654 -0.092637
13.40254 13.27172 11.02394 -0.110700 -0.297113 0.125389
1.06604 0.42629 1.42676 0.018322 -0.178131 0.013462
3.85982 1.98172 4.21562 0.105308 -0.084401 0.006047
1.33455 2.84311 0.60249 0.006307 -0.158385 -0.109594
3.81885 4.47125 4.91021 0.034942 0.237088 0.106850
4.52315 3.75211 2.33252 0.050079 0.037843 -0.095769
2.08025 3.56710 3.10883 -0.035055 -0.023981 0.046822
3.17376 1.45361 6.79546 -0.119906 -0.062956 0.012203
1.74613 0.38595 8.78911 0.023160 -0.042061 -0.064693
1.21857 2.78844 8.00530 0.010308 -0.039554 -0.001335
3.77847 4.36608 12.35665 -0.074170 -0.015662 -0.068603
4.42880 3.62614 9.77615 -0.050180 0.053270 0.020948
1.94714 3.85007 10.47822 0.127016 -0.019512 0.049003
2.93518 0.87313 -0.37484 -0.071226 0.049497 0.009310
0.48536 1.10297 13.51996 -0.015865 0.027448 -0.035885
1.40339 5.33153 1.20278 0.051030 0.033514 -0.020118
3.90250 6.89022 3.96614 -0.078188 0.143921 0.045915
1.23098 7.80008 0.56699 0.025266 0.046682 -0.030673
3.74876 9.35290 4.83077 -0.039791 -0.044405 0.037700
4.25580 8.85184 2.15984 -0.014559 0.068456 0.094225
1.89428 8.40459 3.15972 0.038854 -0.017440 0.005018
0.55996 5.93381 5.96919 0.035418 0.079004 0.020899
1.26256 5.32933 8.49442 -0.067795 -0.239950 0.092966
3.74703 6.80551 11.46817 0.028690 0.009311 0.063364
0.80167 7.77320 7.91271 -0.073227 0.030213 -0.001366
3.56793 9.27314 12.27206 0.025628 -0.057867 -0.061883
4.36973 8.69444 9.67970 0.156901 0.042416 -0.048120
1.91199 8.30439 10.37078 -0.072809 -0.009600 0.012599
3.10085 6.31602 14.09039 0.144885 -0.024587 -0.058812
0.63891 6.04124 13.40364 -0.038545 0.033526 -0.128288
1.31239 10.23385 1.31678 0.017671 -0.009709 0.063958
3.92968 11.79181 4.07082 -0.048080 0.065622 0.036488
0.85639 12.65772 0.69067 -0.081463 0.040079 0.020905
3.69809 14.25944 4.92173 -0.050041 -0.049981 -0.086444
4.23812 13.65263 2.27346 -0.034739 0.023947 0.074370
1.85666 13.28190 3.19836 -0.067142 0.057956 -0.075329
0.50906 10.92045 6.10136 0.152939 0.064672 0.091311
1.38991 10.18963 8.60175 0.025731 0.048356 -0.009884
4.05207 11.61373 11.37013 -0.014181 0.044523 0.021702
0.95567 12.67338 8.13874 -0.087457 -0.033081 -0.056654
3.95595 13.99653 12.40240 0.019891 0.009738 -0.023167
4.44544 13.67222 9.73799 0.051139 -0.011636 -0.063490
2.05891 13.21078 10.61541 -0.068463 0.063069 -0.100457
0.51256 10.73397 13.47884 -0.094194 -0.025569 -0.025855
6.09128 0.52831 1.46367 -0.083586 -0.286968 0.047082
8.54503 1.97332 4.23125 0.045755 0.100083 -0.057401
6.41437 2.93838 0.56870 -0.059382 -0.082741 -0.002032
8.67953 4.41204 5.01723 0.033674 0.015209 -0.008758
9.43527 3.77798 2.43953 -0.079568 -0.012592 0.009522
6.96736 3.83051 3.08447 0.027025 -0.106915 0.130726
8.02029 1.37982 6.86994 -0.098603 0.019326 -0.009922
5.59679 1.09180 6.05337 -0.032367 -0.057649 0.071632
6.24517 0.47894 8.64189 0.046594 -0.101371 0.085736
6.24662 2.95038 7.96418 -0.074860 0.042900 0.002293
8.69273 4.40956 12.37410 -0.045783 -0.011646 0.016186
9.33843 3.60571 9.81388 -0.037020 0.050731 0.042439
6.88533 4.07656 10.41358 0.119132 0.028149 0.076429
7.89343 0.91999 -0.38110 -0.010130 0.077558 -0.061942
5.39357 1.16035 13.59985 -0.219299 -0.034324 -0.175383
6.13925 5.45367 1.11318 0.043774 -0.159122 0.112991
8.85106 6.89596 4.26029 0.046087 0.027538 -0.027191
6.00029 7.92379 0.30075 -0.007158 0.120005 0.141278
8.50350 9.34820 4.97808 -0.006568 -0.167379 -0.059748
9.30263 8.83596 2.40867 -0.094639 -0.049895 0.095386
8.02302 6.24479 6.84737 -0.103745 0.006761 -0.019545
5.67088 6.12105 5.80800 -0.025157 0.065755 -0.009026
5.87744 5.43923 8.40729 0.032790 -0.093623 0.070121
8.75285 6.85087 11.55796 -0.000544 -0.055851 0.009781
6.13670 7.88507 7.79099 0.053779 0.056594 -0.013740
8.37001 9.26452 12.34470 0.038506 -0.008984 -0.047553
9.25559 8.76551 9.76752 0.087591 -0.018979 -0.087851
6.81675 8.30671 10.40549 -0.128627 -0.010937 -0.089819
7.97697 6.34764 14.12763 -0.031647 0.012044 -0.021828
5.56584 6.02267 13.24523 -0.094060 0.011259 -0.068728
6.29221 10.31668 1.27248 0.014488 -0.102196 0.094278
8.57985 11.80519 4.27728 -0.033122 0.064429 -0.023790
6.06155 12.77627 0.55410 0.039648 -0.073857 -0.001291
8.55393 14.26203 5.03177 -0.081950 0.033569 -0.002713
9.05008 13.70177 2.44608 0.027871 0.036025 0.028492
6.65879 13.32545 3.23135 0.028441 0.024164 0.010392
8.00901 11.18119 6.87562 -0.102276 0.035332 0.046995
5.60342 10.82617 6.01291 -0.069721 -0.001642 0.002146
6.21482 10.28863 8.64603 -0.061884 -0.087109 0.152056
8.69222 11.63713 11.46138 0.000745 0.097915 -0.059178
6.10685 12.72594 7.88917 0.075063 0.014581 -0.045164
8.76208 14.02511 12.37890 -0.021984 0.076298 0.058586
9.38820 13.62979 9.77705 0.010759 -0.058712 0.040659
6.92999 13.36971 10.45907 -0.039850 -0.046151 -0.032916
7.90700 11.31172 14.06785 -0.141613 -0.010794 0.063981
5.49324 10.75503 13.45638 0.079870 -0.007894 0.100799
10.90575 0.45079 1.37482 0.018511 -0.036831 -0.154861
13.75683 1.93825 4.26249 0.011491 -0.163930 0.078334
11.14389 2.90827 0.55104 -0.036495 -0.208532 -0.125583
13.40238 4.35598 5.03762 0.028188 0.140687 0.078671
14.34616 3.85120 2.48080 0.084364 -0.027005 -0.120272
11.88390 3.42911 3.09468 0.042014 -0.028177 0.082775
12.86968 1.44379 6.83415 0.005336 0.000320 -0.039612
10.40754 1.25039 6.06875 0.004169 -0.091857 -0.034532
11.11894 0.52334 8.64138 0.018034 -0.021055 -0.019284
11.16765 3.02011 8.00670 -0.058607 -0.043572 -0.049820
13.59016 4.43194 12.41194 -0.033481 -0.100067 -0.169516
14.22112 3.75778 9.78943 0.067141 -0.001302 -0.078095
11.77054 4.05573 10.51184 0.082043 0.002740 0.034977
12.77161 1.01062 -0.38111 -0.160971 0.109961 0.078126
10.30485 1.14987 13.47962 -0.052390 -0.037425 -0.116747
11.23068 5.36163 1.31134 0.047037 0.021794 -0.057734
13.48213 6.80919 4.24690 -0.104202 0.021169 0.021966
10.99464 7.82400 0.59327 0.034659 0.091945 0.022124
13.48751 9.27154 4.98911 0.039693 0.038510 0.062905
14.18147 8.66373 2.40652 0.019076 -0.061868 0.031410
11.73442 8.45091 3.14586 -0.148159 0.008936 0.001014
12.87723 6.23899 6.90000 -0.071151 -0.014405 0.026794
10.50520 6.04773 6.01911 -0.142300 -0.056673 -0.012545
10.81411 5.50846 8.59636 0.067735 -0.045641 0.115203
13.57182 6.89857 11.59903 0.038845 0.088390 -0.021321
11.02982 7.93770 7.86184 0.029278 0.096215 -0.022763
13.25818 9.36394 12.37816 0.002485 0.153377 0.047680
14.16617 8.89978 9.87576 0.084843 -0.016997 -0.016856
11.70837 8.38745 10.44443 -0.131012 0.010724 -0.024002
12.91158 6.34238 14.19747 0.016943 -0.010050 -0.065321
10.46092 5.99379 13.47602 -0.185614 -0.000889 -0.125162
11.19429 10.29390 1.27731 -0.017147 0.106028 -0.051195
13.39832 11.76240 4.32527 -0.027140 0.021237 0.013155
10.53254 12.70422 0.54789 -0.149550 0.053489 0.019656
12.98868 14.27426 4.97820 -0.052857 0.081374 0.072414
14.04552 13.62889 2.58629 0.081763 0.040603 -0.029245
11.53930 13.15604 3.03854 -0.017977 -0.003273 -0.041733
12.82040 11.08268 6.88313 0.040798 -0.038012 0.085728
10.40544 10.88848 6.05251 -0.110053 0.045796 -0.003053
11.03034 10.36322 8.70248 -0.038081 -0.058734 0.082110
13.79297 11.72164 11.38690 -0.046928 0.306917 -0.134837
11.04012 12.78836 7.85879 0.038868 0.074680 0.011402
13.55689 14.05701 12.44243 -0.027782 0.102167 0.068398
14.36555 13.98246 9.93431 0.220402 -0.022674 -0.057999
11.89742 13.35172 10.40291 0.029245 0.016139 -0.033909
10.30398 10.72684 13.43607 -0.052317 -0.048368 -0.081360
0.65983 0.51448 6.11635 0.175583 -0.082156 -0.002936
3.17396 1.75741 11.64806 -0.186582 -0.059831 -0.149942
3.11887 6.73338 6.75114 0.051523 0.087282 0.077099
3.07461 11.62670 6.74640 0.229779 0.229205 0.098728
2.98988 11.65656 14.04469 0.185842 0.102311 0.016595
7.97780 1.83679 11.64474 -0.169511 -0.151059 -0.102014
6.73983 7.99558 3.04594 -0.172057 -0.109607 0.178286
12.98860 1.84818 11.59094 -0.119502 -0.190042 -0.011984
12.78088 11.74922 14.08983 -0.216148 0.057148 -0.389214
0.56018 14.19513 6.45551 0.117161 0.003709 -0.045305
2.11350 1.84882 11.96918 0.144956 -0.189961 -0.086329
3.04518 7.80533 6.48392 0.185953 -0.042469 0.033495
2.88451 12.63720 6.32684 0.177721 -0.089224 0.117702
2.65816 12.58803 13.54711 0.133887 -0.075206 0.029036
6.93621 1.94304 12.01636 0.130516 -0.172785 -0.058498
6.91261 6.97603 2.65339 -0.139642 0.014775 0.078944
11.90946 1.86367 11.85191 0.111157 -0.168425 -0.047241
12.55151 12.72943 13.63557 0.132409 -0.070913 0.093768
1.28950 0.48696 5.21320 -0.015854 -0.075252 0.023398
3.14167 1.13218 10.74000 0.023787 0.013617 0.074187
3.73572 6.70332 7.66347 0.007105 -0.013697 -0.027490
3.72886 11.81713 7.61464 -0.030914 -0.057639 -0.074114
3.65268 12.01976 0.12265 -0.050688 -0.094885 -0.091457
7.88935 1.21267 10.73836 0.026660 0.036220 0.061152
6.09064 7.83394 3.92050 0.055470 0.074091 -0.083567
13.05828 1.24164 10.67418 0.029975 0.006071 0.037606
13.41964 11.98451 0.21104 0.206354 0.050051 0.264574
-----------------------------------------------------------------------------------
total drift: 0.025401 -0.046072 -0.034067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.1390224638 eV
energy without entropy= -1773.3738943813 energy(sigma->0) = -1773.21731310
d Force = 0.3885823E-02[ 0.100E-03, 0.767E-02] d Energy = 0.3885660E-02 0.163E-06
d Force = 0.4493920E+01[ 0.451E+01, 0.448E+01] d Ewald = 0.4493930E+01-0.980E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2170988E-01 (-0.5521199E+01)
number of electron 1151.9999862 magnetization
augmentation part 79.2578709 magnetization
free energy = -0.177311732035E+04 energy without entropy= -0.177334592113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1072505E+00 (-0.1199358E+00)
number of electron 1151.9999861 magnetization
augmentation part 79.2707537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8250
0.8250
free energy = -0.177322457086E+04 energy without entropy= -0.177344916578E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.7322972E-02 (-0.2818575E-02)
number of electron 1151.9999861 magnetization
augmentation part 79.2641196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680 1.1680
free energy = -0.177321724789E+04 energy without entropy= -0.177343897457E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2818228E-02 (-0.3338209E-02)
number of electron 1151.9999861 magnetization
augmentation part 79.2607732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
2.1063 0.9671 0.4579
free energy = -0.177321442966E+04 energy without entropy= -0.177343465457E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1932310E-02 (-0.1745778E-02)
number of electron 1151.9999861 magnetization
augmentation part 79.2586738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
2.1431 0.8384 0.6989 0.4807
free energy = -0.177321249735E+04 energy without entropy= -0.177342765184E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4105364E-04 (-0.2918318E-03)
number of electron 1151.9999861 magnetization
augmentation part 79.2599381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9791
2.2101 0.7807 0.7807 0.6619 0.4621
free energy = -0.177321245630E+04 energy without entropy= -0.177342644414E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1315306E-03 (-0.7312945E-04)
number of electron 1151.9999861 magnetization
augmentation part 79.2599148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
2.3065 1.0814 1.0814 0.4824 0.6331 0.6331
free energy = -0.177321232476E+04 energy without entropy= -0.177342493377E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1356340E-03 (-0.2553205E-04)
number of electron 1151.9999861 magnetization
augmentation part 79.2603818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
2.4040 1.2809 1.2809 0.7880 0.7880 0.4749 0.4749
free energy = -0.177321218913E+04 energy without entropy= -0.177342301103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1197096E-03 (-0.2098557E-04)
number of electron 1151.9999861 magnetization
augmentation part 79.2605191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
2.5717 1.5286 1.1874 0.8833 0.8833 0.6004 0.4625 0.4625
free energy = -0.177321206942E+04 energy without entropy= -0.177342040186E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.8476831E-04 (-0.1693202E-04)
number of electron 1151.9999861 magnetization
augmentation part 79.2606968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
2.6325 1.7262 1.0584 0.9751 0.9751 0.5982 0.5982 0.4597 0.4597
free energy = -0.177321198465E+04 energy without entropy= -0.177341841670E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5621364E-04 (-0.8636228E-05)
number of electron 1151.9999861 magnetization
augmentation part 79.2604876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
2.7894 2.0506 1.1584 1.1584 0.9520 0.7357 0.7357 0.5000 0.4788 0.4631
free energy = -0.177321192844E+04 energy without entropy= -0.177341679159E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.6041386E-04 (-0.2800035E-05)
number of electron 1151.9999861 magnetization
augmentation part 79.2603665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
3.6807 2.4058 1.3326 1.3326 0.9424 0.9424 0.7548 0.7548 0.5198 0.4667
0.4667
free energy = -0.177321186803E+04 energy without entropy= -0.177341478949E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6638461E-04 (-0.1401178E-04)
number of electron 1151.9999861 magnetization
augmentation part 79.2603039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
5.7997 2.4855 1.6141 1.0487 1.0487 1.1148 0.7719 0.7719 0.6857 0.5210
0.4613 0.4613
free energy = -0.177321180164E+04 energy without entropy= -0.177341152303E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1964057E-05 (-0.2502995E-04)
number of electron 1151.9999861 magnetization
augmentation part 79.2604375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
6.5146 2.5442 1.6000 1.0981 1.0981 1.1103 0.7862 0.7862 0.6993 0.6993
0.4662 0.4662 0.4983
free energy = -0.177321180360E+04 energy without entropy= -0.177340975167E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.8110175E-05 (-0.9402046E-05)
number of electron 1151.9999861 magnetization
augmentation part 79.2604375 magnetization
free energy = -0.177321181171E+04 energy without entropy= -0.177340975456E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7344 2 -87.8120 3 -87.6718 4 -87.6613 5 -87.3212
6 -87.4485 7 -87.4716 8 -87.1689 9 -87.6358 10 -87.2900
11 -87.6392 12 -87.6973 13 -87.0117 14 -87.5784 15 -87.4984
16 -87.7222 17 -87.2661 18 -87.3967 19 -87.7312 20 -87.8225
21 -87.1840 22 -87.3494 23 -87.6978 24 -87.7425 25 -87.6968
26 -87.7361 27 -87.7314 28 -87.6984 29 -87.7385 30 -87.3100
31 -87.6215 32 -87.1290 33 -87.6228 34 -87.6087 35 -87.2477
36 -87.1741 37 -87.7193 38 -87.6245 39 -87.7563 40 -87.6791
41 -87.7679 42 -87.7003 43 -87.7927 44 -87.7319 45 -87.7539
46 -87.6773 47 -87.8248 48 -87.7421 49 -87.6718 50 -87.0990
51 -87.6258 52 -87.5566 53 -87.6967 54 -87.3887 55 -87.5188
56 -87.1683 57 -87.6624 58 -87.5585 59 -87.5582 60 -87.6368
61 -87.6030 62 -87.6202 63 -87.6740 64 -87.6319 65 -87.1657
66 -87.6462 67 -87.6014 68 -87.6042 69 -87.6635 70 -87.3400
71 -87.8183 72 -87.7766 73 -73.5565 74 -73.5942 75 -73.5617
76 -73.5366 77 -73.5725 78 -73.4991 79 -73.4994 80 -73.5087
81 -73.4791 82 -73.4700 83 -73.5191 84 -73.3038 85 -73.5669
86 -73.6602 87 -73.5632 88 -73.4718 89 -73.5375 90 -73.6668
91 -73.5194 92 -73.5706 93 -73.3461 94 -73.3341 95 -73.5218
96 -73.2231 97 -73.6006 98 -73.6038 99 -73.4914 100 -73.5582
101 -73.5073 102 -73.5448 103 -73.4881 104 -73.5122 105 -73.7856
106 -73.6226 107 -73.7287 108 -73.5010 109 -73.4663 110 -73.4701
111 -73.4532 112 -73.6279 113 -73.7360 114 -73.7310 115 -73.4938
116 -73.5789 117 -73.5952 118 -73.6333 119 -73.5651 120 -73.5480
121 -73.5876 122 -73.5327 123 -73.6972 124 -73.6850 125 -73.5796
126 -73.4153 127 -73.4225 128 -73.3123 129 -73.4361 130 -73.6960
131 -73.6361 132 -73.3918 133 -73.4389 134 -73.5441 135 -73.4443
136 -73.6809 137 -73.4577 138 -73.5922 139 -73.5409 140 -73.6049
141 -73.5849 142 -73.5395 143 -73.6043 144 -73.5682 145 -73.5069
146 -73.5296 147 -73.6121 148 -73.7179 149 -73.6343 150 -73.5347
151 -73.6554 152 -73.6151 153 -73.5697 154 -73.6326 155 -73.6088
156 -73.7171 157 -73.4746 158 -73.6841 159 -73.7234 160 -73.6020
161 -73.5263 162 -73.5919 163 -73.3637 164 -73.5212 165 -73.3998
166 -73.5376 167 -73.4820 168 -73.3823 169 -73.5887 170 -73.6146
171 -73.5262 172 -73.4790 173 -73.4076 174 -73.3573 175 -73.5424
176 -73.5846 177 -73.5511 178 -73.4796 179 -73.5255 180 -73.5759
181 -73.5665 182 -73.5234 183 -73.5612 184 -73.5133 185 -73.5240
186 -73.5935 187 -73.5947 188 -73.5388 189 -73.4870 190 -73.5618
191 -73.5329 192 -73.5329 193 -73.4655 194 -73.5720 195 -73.4359
196 -73.3326 197 -73.5595 198 -73.5992 199 -73.5470 200 -73.6081
201 -73.5485 202 -73.5741 203 -73.6135 204 -73.5891 205 -73.6906
206 -73.7548 207 -73.5036 208 -50.8298 209 -50.9185 210 -50.8713
211 -50.9001 212 -50.9430 213 -50.8900 214 -50.7816 215 -50.9794
216 -50.8036 217 -35.0357 218 -35.1143 219 -35.0631 220 -35.2124
221 -35.2210 222 -35.1074 223 -35.0332 224 -35.1370 225 -35.0045
226 -35.0292 227 -35.0423 228 -35.0230 229 -35.0709 230 -35.0277
231 -35.0215 232 -34.9946 233 -35.1108 234 -34.9460
E-fermi : 0.2721 XC(G=0): -8.4357 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2227 2.00000
2 -19.0697 2.00000
3 -19.0540 2.00000
4 -19.0170 2.00000
5 -19.0060 2.00000
6 -18.9763 2.00000
7 -18.9558 2.00000
8 -18.9086 2.00000
9 -18.8785 2.00000
10 -18.8634 2.00000
11 -18.8573 2.00000
12 -18.8460 2.00000
13 -18.8174 2.00000
14 -18.8021 2.00000
15 -18.8011 2.00000
16 -18.7532 2.00000
17 -18.7244 2.00000
18 -18.7138 2.00000
19 -18.7073 2.00000
20 -18.6879 2.00000
21 -18.6597 2.00000
22 -18.6417 2.00000
23 -18.6335 2.00000
24 -18.5949 2.00000
25 -18.5883 2.00000
26 -18.5662 2.00000
27 -18.5302 2.00000
28 -18.4848 2.00000
29 -18.4463 2.00000
30 -18.4286 2.00000
31 -18.4111 2.00000
32 -18.3675 2.00000
33 -18.3542 2.00000
34 -18.3226 2.00000
35 -18.3090 2.00000
36 -18.2640 2.00000
37 -18.2506 2.00000
38 -18.2287 2.00000
39 -18.1972 2.00000
40 -18.1324 2.00000
41 -18.1177 2.00000
42 -18.1050 2.00000
43 -18.0538 2.00000
44 -18.0326 2.00000
45 -17.9951 2.00000
46 -17.9703 2.00000
47 -17.9385 2.00000
48 -17.9112 2.00000
49 -17.8944 2.00000
50 -17.8812 2.00000
51 -17.8503 2.00000
52 -17.8361 2.00000
53 -17.8046 2.00000
54 -17.7924 2.00000
55 -17.7822 2.00000
56 -17.7614 2.00000
57 -17.7512 2.00000
58 -17.7301 2.00000
59 -17.7238 2.00000
60 -17.7067 2.00000
61 -17.6925 2.00000
62 -17.6612 2.00000
63 -17.6398 2.00000
64 -17.6257 2.00000
65 -17.6126 2.00000
66 -17.5946 2.00000
67 -17.5488 2.00000
68 -17.4888 2.00000
69 -17.4667 2.00000
70 -17.4511 2.00000
71 -17.4208 2.00000
72 -17.4019 2.00000
73 -17.3944 2.00000
74 -17.3657 2.00000
75 -17.3612 2.00000
76 -17.3541 2.00000
77 -17.3504 2.00000
78 -17.3449 2.00000
79 -17.3297 2.00000
80 -17.3188 2.00000
81 -17.3146 2.00000
82 -17.3103 2.00000
83 -17.2979 2.00000
84 -17.2944 2.00000
85 -17.2895 2.00000
86 -17.2853 2.00000
87 -17.2764 2.00000
88 -17.2714 2.00000
89 -17.2662 2.00000
90 -17.2634 2.00000
91 -17.2604 2.00000
92 -17.2526 2.00000
93 -17.2490 2.00000
94 -17.2453 2.00000
95 -17.2417 2.00000
96 -17.2397 2.00000
97 -17.2314 2.00000
98 -17.2287 2.00000
99 -17.2250 2.00000
100 -17.2202 2.00000
101 -17.2105 2.00000
102 -17.2070 2.00000
103 -17.2048 2.00000
104 -17.1976 2.00000
105 -17.1924 2.00000
106 -17.1882 2.00000
107 -17.1830 2.00000
108 -17.1765 2.00000
109 -17.1742 2.00000
110 -17.1699 2.00000
111 -17.1655 2.00000
112 -17.1627 2.00000
113 -17.1577 2.00000
114 -17.1562 2.00000
115 -17.1485 2.00000
116 -17.1442 2.00000
117 -17.1360 2.00000
118 -17.1330 2.00000
119 -17.1275 2.00000
120 -17.1220 2.00000
121 -17.1176 2.00000
122 -17.1161 2.00000
123 -17.1131 2.00000
124 -17.1057 2.00000
125 -17.1004 2.00000
126 -17.0983 2.00000
127 -17.0890 2.00000
128 -17.0860 2.00000
129 -17.0789 2.00000
130 -17.0780 2.00000
131 -17.0703 2.00000
132 -17.0575 2.00000
133 -17.0072 2.00000
134 -16.9541 2.00000
135 -16.9177 2.00000
136 -10.5051 2.00000
137 -10.4784 2.00000
138 -10.4641 2.00000
139 -10.4130 2.00000
140 -10.3757 2.00000
141 -10.3663 2.00000
142 -10.3202 2.00000
143 -10.3124 2.00000
144 -10.3056 2.00000
145 -9.1907 2.00000
146 -8.7586 2.00000
147 -8.7211 2.00000
148 -8.6743 2.00000
149 -8.6548 2.00000
150 -8.5490 2.00000
151 -8.5138 2.00000
152 -8.4113 2.00000
153 -8.3711 2.00000
154 -8.3237 2.00000
155 -8.3130 2.00000
156 -8.2990 2.00000
157 -8.2800 2.00000
158 -8.2109 2.00000
159 -8.1768 2.00000
160 -8.1549 2.00000
161 -8.1220 2.00000
162 -8.0960 2.00000
163 -8.0472 2.00000
164 -7.9431 2.00000
165 -7.9007 2.00000
166 -7.8831 2.00000
167 -7.8473 2.00000
168 -7.8376 2.00000
169 -7.8075 2.00000
170 -7.7291 2.00000
171 -7.7088 2.00000
172 -7.6628 2.00000
173 -7.6026 2.00000
174 -7.5469 2.00000
175 -7.4742 2.00000
176 -7.2643 2.00000
177 -7.2210 2.00000
178 -7.1986 2.00000
179 -7.1879 2.00000
180 -7.1372 2.00000
181 -7.1149 2.00000
182 -7.0886 2.00000
183 -7.0438 2.00000
184 -6.9592 2.00000
185 -6.9210 2.00000
186 -6.6534 2.00000
187 -6.6219 2.00000
188 -6.5971 2.00000
189 -6.5468 2.00000
190 -6.4898 2.00000
191 -6.4685 2.00000
192 -6.4490 2.00000
193 -6.4370 2.00000
194 -6.4104 2.00000
195 -6.3960 2.00000
196 -6.3594 2.00000
197 -6.2797 2.00000
198 -6.2628 2.00000
199 -6.2346 2.00000
200 -6.2018 2.00000
201 -6.1658 2.00000
202 -6.0892 2.00000
203 -6.0843 2.00000
204 -6.0528 2.00000
205 -6.0452 2.00000
206 -6.0145 2.00000
207 -5.9677 2.00000
208 -5.9285 2.00000
209 -5.9127 2.00000
210 -5.8811 2.00000
211 -5.7899 2.00000
212 -5.7647 2.00000
213 -5.7036 2.00000
214 -5.6986 2.00000
215 -5.6610 2.00000
216 -5.6122 2.00000
217 -5.4703 2.00000
218 -5.4548 2.00000
219 -5.4350 2.00000
220 -5.3848 2.00000
221 -5.3674 2.00000
222 -5.3581 2.00000
223 -5.3473 2.00000
224 -5.3380 2.00000
225 -5.3320 2.00000
226 -5.3090 2.00000
227 -5.3002 2.00000
228 -5.2782 2.00000
229 -5.2742 2.00000
230 -5.2574 2.00000
231 -5.2428 2.00000
232 -5.2338 2.00000
233 -5.2230 2.00000
234 -5.2170 2.00000
235 -5.2039 2.00000
236 -5.1992 2.00000
237 -5.1872 2.00000
238 -5.1823 2.00000
239 -5.1694 2.00000
240 -5.1522 2.00000
241 -5.1407 2.00000
242 -5.1349 2.00000
243 -5.1303 2.00000
244 -5.1259 2.00000
245 -5.1126 2.00000
246 -5.1099 2.00000
247 -5.1012 2.00000
248 -5.0950 2.00000
249 -5.0859 2.00000
250 -5.0781 2.00000
251 -5.0657 2.00000
252 -5.0605 2.00000
253 -5.0557 2.00000
254 -5.0520 2.00000
255 -5.0375 2.00000
256 -5.0323 2.00000
257 -5.0189 2.00000
258 -5.0134 2.00000
259 -4.9960 2.00000
260 -4.9946 2.00000
261 -4.9906 2.00000
262 -4.9661 2.00000
263 -4.9640 2.00000
264 -4.9577 2.00000
265 -4.9476 2.00000
266 -4.9348 2.00000
267 -4.9298 2.00000
268 -4.9123 2.00000
269 -4.9084 2.00000
270 -4.9019 2.00000
271 -4.8733 2.00000
272 -4.8581 2.00000
273 -4.8528 2.00000
274 -4.8385 2.00000
275 -4.8305 2.00000
276 -4.8179 2.00000
277 -4.7886 2.00000
278 -4.7656 2.00000
279 -4.7425 2.00000
280 -3.7249 2.00000
281 -3.6513 2.00000
282 -3.6118 2.00000
283 -3.6028 2.00000
284 -3.5806 2.00000
285 -3.5314 2.00000
286 -3.5099 2.00000
287 -3.4757 2.00000
288 -3.4712 2.00000
289 -3.4595 2.00000
290 -3.4145 2.00000
291 -3.3960 2.00000
292 -3.3691 2.00000
293 -3.3498 2.00000
294 -3.3318 2.00000
295 -3.3027 2.00000
296 -3.2908 2.00000
297 -3.2215 2.00000
298 -3.0576 2.00000
299 -3.0399 2.00000
300 -3.0305 2.00000
301 -3.0049 2.00000
302 -2.9928 2.00000
303 -2.9849 2.00000
304 -2.9737 2.00000
305 -2.9342 2.00000
306 -2.9288 2.00000
307 -2.9243 2.00000
308 -2.9157 2.00000
309 -2.9084 2.00000
310 -2.8958 2.00000
311 -2.8877 2.00000
312 -2.8835 2.00000
313 -2.8708 2.00000
314 -2.8677 2.00000
315 -2.8499 2.00000
316 -2.8470 2.00000
317 -2.8206 2.00000
318 -2.8087 2.00000
319 -2.7946 2.00000
320 -2.7859 2.00000
321 -2.7663 2.00000
322 -2.7439 2.00000
323 -2.7371 2.00000
324 -2.7270 2.00000
325 -2.7066 2.00000
326 -2.6959 2.00000
327 -2.6855 2.00000
328 -2.6602 2.00000
329 -2.6532 2.00000
330 -2.6329 2.00000
331 -2.6232 2.00000
332 -2.6141 2.00000
333 -2.5959 2.00000
334 -2.5873 2.00000
335 -2.5712 2.00000
336 -2.5592 2.00000
337 -2.5489 2.00000
338 -2.5383 2.00000
339 -2.5188 2.00000
340 -2.5131 2.00000
341 -2.5086 2.00000
342 -2.5014 2.00000
343 -2.4818 2.00000
344 -2.4757 2.00000
345 -2.4744 2.00000
346 -2.4525 2.00000
347 -2.4503 2.00000
348 -2.4406 2.00000
349 -2.4382 2.00000
350 -2.4131 2.00000
351 -2.3971 2.00000
352 -2.3915 2.00000
353 -2.3833 2.00000
354 -2.3814 2.00000
355 -2.3612 2.00000
356 -2.3502 2.00000
357 -2.3405 2.00000
358 -2.3405 2.00000
359 -2.3190 2.00000
360 -2.3119 2.00000
361 -2.2937 2.00000
362 -2.2769 2.00000
363 -2.2718 2.00000
364 -2.2566 2.00000
365 -2.2476 2.00000
366 -2.2311 2.00000
367 -2.2140 2.00000
368 -2.2060 2.00000
369 -2.1750 2.00000
370 -2.1719 2.00000
371 -2.1463 2.00000
372 -2.1427 2.00000
373 -2.1234 2.00000
374 -2.1216 2.00000
375 -2.1127 2.00000
376 -2.0980 2.00000
377 -2.0878 2.00000
378 -2.0801 2.00000
379 -2.0768 2.00000
380 -2.0602 2.00000
381 -2.0434 2.00000
382 -2.0391 2.00000
383 -2.0351 2.00000
384 -2.0321 2.00000
385 -2.0173 2.00000
386 -2.0031 2.00000
387 -2.0011 2.00000
388 -1.9911 2.00000
389 -1.9847 2.00000
390 -1.9779 2.00000
391 -1.9558 2.00000
392 -1.9478 2.00000
393 -1.9443 2.00000
394 -1.9319 2.00000
395 -1.9109 2.00000
396 -1.9040 2.00000
397 -1.8937 2.00000
398 -1.8821 2.00000
399 -1.8813 2.00000
400 -1.8684 2.00000
401 -1.8620 2.00000
402 -1.8528 2.00000
403 -1.8372 2.00000
404 -1.8307 2.00000
405 -1.8294 2.00000
406 -1.8137 2.00000
407 -1.8115 2.00000
408 -1.7957 2.00000
409 -1.7926 2.00000
410 -1.7803 2.00000
411 -1.7697 2.00000
412 -1.7663 2.00000
413 -1.7575 2.00000
414 -1.7357 2.00000
415 -1.7305 2.00000
416 -1.7174 2.00000
417 -1.7046 2.00000
418 -1.6974 2.00000
419 -1.6881 2.00000
420 -1.6833 2.00000
421 -1.6785 2.00000
422 -1.6654 2.00000
423 -1.6528 2.00000
424 -1.6487 2.00000
425 -1.6388 2.00000
426 -1.6319 2.00000
427 -1.6117 2.00000
428 -1.6096 2.00000
429 -1.5972 2.00000
430 -1.5884 2.00000
431 -1.5818 2.00000
432 -1.5716 2.00000
433 -1.5668 2.00000
434 -1.5647 2.00000
435 -1.5581 2.00000
436 -1.5422 2.00000
437 -1.5230 2.00000
438 -1.5118 2.00000
439 -1.5005 2.00000
440 -1.4861 2.00000
441 -1.4741 2.00000
442 -1.4709 2.00000
443 -1.4494 2.00000
444 -1.4315 2.00000
445 -1.4164 2.00000
446 -1.4052 2.00000
447 -1.4004 2.00000
448 -1.3778 2.00000
449 -1.3722 2.00000
450 -1.3674 2.00000
451 -1.3578 2.00000
452 -1.3505 2.00000
453 -1.3378 2.00000
454 -1.3322 2.00000
455 -1.3221 2.00000
456 -1.3097 2.00000
457 -1.3024 2.00000
458 -1.2946 2.00000
459 -1.2864 2.00000
460 -1.2753 2.00000
461 -1.2584 2.00000
462 -1.2492 2.00000
463 -1.2280 2.00000
464 -1.2171 2.00000
465 -1.2152 2.00000
466 -1.2079 2.00000
467 -1.2032 2.00000
468 -1.1909 2.00000
469 -1.1752 2.00000
470 -1.1687 2.00000
471 -1.1484 2.00000
472 -1.1282 2.00000
473 -1.1197 2.00000
474 -1.1024 2.00000
475 -1.0853 2.00000
476 -1.0830 2.00000
477 -1.0637 2.00000
478 -1.0532 2.00000
479 -1.0443 2.00000
480 -1.0159 2.00000
481 -1.0070 2.00000
482 -0.9987 2.00000
483 -0.9777 2.00000
484 -0.9617 2.00000
485 -0.9573 2.00000
486 -0.9381 2.00000
487 -0.9322 2.00000
488 -0.9242 2.00000
489 -0.9091 2.00000
490 -0.9003 2.00000
491 -0.8861 2.00000
492 -0.8778 2.00000
493 -0.8733 2.00000
494 -0.8685 2.00000
495 -0.8504 2.00000
496 -0.8364 2.00000
497 -0.8293 2.00000
498 -0.8125 2.00000
499 -0.8102 2.00000
500 -0.8054 2.00000
501 -0.7977 2.00000
502 -0.7819 2.00000
503 -0.7791 2.00000
504 -0.7622 2.00000
505 -0.7419 2.00000
506 -0.7408 2.00000
507 -0.7356 2.00000
508 -0.7257 2.00000
509 -0.7135 2.00000
510 -0.7109 2.00000
511 -0.7012 2.00000
512 -0.6934 2.00000
513 -0.6855 2.00000
514 -0.6782 2.00000
515 -0.6630 2.00000
516 -0.6617 2.00000
517 -0.6457 2.00000
518 -0.6256 2.00000
519 -0.6194 2.00000
520 -0.6056 2.00000
521 -0.5994 2.00000
522 -0.5903 2.00000
523 -0.5750 2.00000
524 -0.5705 2.00000
525 -0.5629 2.00000
526 -0.5619 2.00000
527 -0.5379 2.00000
528 -0.5286 2.00000
529 -0.5206 2.00000
530 -0.5132 2.00000
531 -0.4993 2.00000
532 -0.4868 2.00000
533 -0.4775 2.00000
534 -0.4391 2.00001
535 -0.4364 2.00001
536 -0.4280 2.00001
537 -0.4234 2.00001
538 -0.4205 2.00001
539 -0.4035 2.00002
540 -0.3908 2.00003
541 -0.3864 2.00003
542 -0.3672 2.00006
543 -0.3636 2.00007
544 -0.3478 2.00011
545 -0.3317 2.00017
546 -0.3236 2.00021
547 -0.3211 2.00023
548 -0.3029 2.00037
549 -0.2958 2.00045
550 -0.2900 2.00052
551 -0.2741 2.00078
552 -0.2634 2.00101
553 -0.2550 2.00124
554 -0.2401 2.00176
555 -0.2343 2.00201
556 -0.2194 2.00280
557 -0.2078 2.00359
558 -0.1798 2.00634
559 -0.1667 2.00813
560 -0.1297 2.01554
561 -0.1211 2.01784
562 -0.1037 2.02318
563 -0.0983 2.02502
564 -0.0829 2.03084
565 -0.0688 2.03672
566 -0.0398 2.04989
567 -0.0278 2.05537
568 0.0058 2.06790
569 0.0169 2.07016
570 0.0759 2.04609
571 0.0788 2.04260
572 0.0846 2.03467
573 0.1136 1.97629
574 0.1291 1.92988
575 0.1506 1.84651
576 0.1789 1.70155
577 5.6884 0.00000
578 6.6788 0.00000
579 6.7129 0.00000
580 6.7311 0.00000
581 6.7539 0.00000
582 6.8283 0.00000
583 6.8729 0.00000
584 7.3253 0.00000
585 7.3927 0.00000
586 7.4227 0.00000
587 7.4568 0.00000
588 7.4671 0.00000
589 7.4837 0.00000
590 7.5071 0.00000
591 7.5088 0.00000
592 7.5346 0.00000
593 7.5682 0.00000
594 7.6110 0.00000
595 7.6359 0.00000
596 7.9149 0.00000
597 7.9445 0.00000
598 7.9749 0.00000
599 8.0070 0.00000
600 8.0464 0.00000
601 8.0629 0.00000
602 8.0734 0.00000
603 8.1302 0.00000
604 8.1495 0.00000
605 8.1747 0.00000
606 8.2161 0.00000
607 8.2239 0.00000
608 8.2609 0.00000
609 8.3004 0.00000
610 8.3322 0.00000
611 8.3403 0.00000
612 8.3843 0.00000
613 8.4040 0.00000
614 8.4244 0.00000
615 8.4453 0.00000
616 8.4562 0.00000
617 8.4935 0.00000
618 8.5115 0.00000
619 8.5665 0.00000
620 8.5917 0.00000
621 8.6036 0.00000
622 8.6353 0.00000
623 8.6499 0.00000
624 8.6629 0.00000
625 8.6872 0.00000
626 8.7139 0.00000
627 8.7357 0.00000
628 8.7465 0.00000
629 8.7622 0.00000
630 8.7696 0.00000
631 8.7880 0.00000
632 8.8059 0.00000
633 8.8449 0.00000
634 8.8834 0.00000
635 8.9151 0.00000
636 8.9213 0.00000
637 8.9444 0.00000
638 8.9635 0.00000
639 8.9828 0.00000
640 9.0069 0.00000
641 9.0127 0.00000
642 9.0229 0.00000
643 9.0569 0.00000
644 9.0649 0.00000
645 9.0821 0.00000
646 9.0946 0.00000
647 9.1139 0.00000
648 9.1210 0.00000
649 9.1381 0.00000
650 9.1442 0.00000
651 9.1924 0.00000
652 9.2004 0.00000
653 9.2123 0.00000
654 9.2268 0.00000
655 9.2414 0.00000
656 9.2447 0.00000
657 9.2767 0.00000
658 9.2895 0.00000
659 9.3060 0.00000
660 9.3174 0.00000
661 9.3313 0.00000
662 9.3510 0.00000
663 9.3548 0.00000
664 9.3689 0.00000
665 9.3829 0.00000
666 9.3987 0.00000
667 9.4052 0.00000
668 9.4325 0.00000
669 9.4384 0.00000
670 9.4563 0.00000
671 9.4697 0.00000
672 9.4806 0.00000
673 9.5129 0.00000
674 9.5150 0.00000
675 9.5282 0.00000
676 9.5413 0.00000
677 9.5498 0.00000
678 9.5616 0.00000
679 9.5950 0.00000
680 9.6038 0.00000
681 9.6059 0.00000
682 9.6133 0.00000
683 9.6262 0.00000
684 9.6507 0.00000
685 9.6591 0.00000
686 9.6709 0.00000
687 9.6864 0.00000
688 9.7049 0.00000
689 9.7097 0.00000
690 9.7252 0.00000
691 9.7314 0.00000
692 9.7461 0.00000
693 9.7634 0.00000
694 9.7665 0.00000
695 9.7886 0.00000
696 9.8064 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.902 26.375 0.001 -0.002 -0.000 0.001 -0.004 -0.000
26.375 36.808 0.001 -0.003 -0.000 0.002 -0.006 -0.000
0.001 0.001 4.236 -0.000 0.000 7.897 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.000 -0.000 0.000 -0.000 4.235 0.000 -0.000 7.897
0.001 0.002 7.897 -0.001 0.000 14.735 -0.001 0.001
-0.004 -0.006 -0.001 7.898 -0.000 -0.001 14.735 -0.000
-0.000 -0.000 0.000 -0.000 7.897 0.001 -0.000 14.734
total augmentation occupancy for first ion, spin component: 1
13.150 -6.955 0.134 0.188 0.135 -0.051 -0.076 -0.053
-6.955 3.811 -0.090 -0.105 -0.088 0.032 0.042 0.032
0.134 -0.090 5.992 0.045 -0.281 -1.971 -0.014 0.109
0.188 -0.105 0.045 6.451 -0.107 -0.014 -2.155 0.038
0.135 -0.088 -0.281 -0.107 5.706 0.109 0.037 -1.861
-0.051 0.032 -1.971 -0.014 0.109 0.668 0.005 -0.041
-0.076 0.042 -0.014 -2.155 0.037 0.005 0.740 -0.014
-0.053 0.032 0.109 0.038 -1.861 -0.041 -0.014 0.626
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13845.71749-13493.88827-11121.01867 158.68637 351.39143 157.24477
Hartree 9388.71965 9507.15212 10043.28010 76.38074 167.62651 64.15475
E(xc) -5308.21210 -5307.58966 -5304.79197 0.13804 0.33941 0.17478
Local -12370.25579-12796.66464-15495.02118 -231.23955 -493.64420 -206.83063
n-local -1146.14022 -1146.73345 -1056.52813 2.33882 3.41070 1.52478
augment 587.55858 586.17800 566.28962 -0.47866 -1.72362 -0.97607
Kinetic 21252.72226 21205.21285 20836.57371 -4.47358 -41.05260 -22.33676
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.6791046 -17.6870446 -102.5705218 1.3521755 -13.6523672 -7.0443887
in kB -6.3599882 -8.8720298 -51.4505814 0.6782671 -6.8481881 -3.5335483
external PRESSURE = -22.2275331 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.220E+00 -.175E+02 0.117E+02 -.103E+00 0.174E+02 -.107E+02 -.886E-01 0.123E+00 -.100E+01 -.568E-03 0.927E-03 0.129E-03
0.861E+01 -.310E+01 -.568E+01 -.900E+01 0.489E+01 0.600E+01 0.333E+00 -.184E+01 -.357E+00 -.615E-03 -.144E-02 -.190E-03
0.795E+01 0.839E+00 0.563E+01 -.727E+01 -.506E+00 -.503E+01 -.666E+00 -.463E+00 -.613E+00 -.202E-03 -.477E-03 -.163E-02
0.893E+01 -.433E+01 -.107E+02 -.965E+01 0.411E+01 0.104E+02 0.692E+00 0.157E+00 0.298E+00 -.595E-03 -.775E-03 -.109E-02
0.420E+02 -.572E+01 0.409E+02 -.440E+02 0.366E+01 -.434E+02 0.199E+01 0.200E+01 0.254E+01 -.162E-03 -.788E-03 -.937E-03
0.543E+01 -.513E+02 0.412E+02 -.791E+01 0.538E+02 -.443E+02 0.255E+01 -.266E+01 0.301E+01 -.184E-03 0.691E-03 0.881E-03
0.606E+01 0.154E+02 0.110E+02 -.515E+01 -.139E+02 -.985E+01 -.985E+00 -.152E+01 -.118E+01 -.198E-03 -.170E-03 0.603E-03
-.124E+02 0.520E+02 -.221E+02 0.106E+02 -.557E+02 0.234E+02 0.170E+01 0.372E+01 -.122E+01 -.466E-03 0.812E-03 0.186E-02
-.442E+01 0.834E+01 0.152E+01 0.329E+01 -.799E+01 -.159E+01 0.129E+01 -.350E+00 -.547E-01 0.766E-03 -.122E-02 -.459E-03
0.551E+02 0.373E+01 -.484E+02 -.565E+02 -.197E+01 0.508E+02 0.143E+01 -.172E+01 -.241E+01 -.816E-03 0.769E-03 -.401E-03
0.118E+02 0.282E+01 0.178E+01 -.111E+02 -.229E+01 -.168E+01 -.691E+00 -.551E+00 -.219E-01 0.910E-03 -.881E-03 -.335E-03
0.923E+01 -.597E+01 -.743E+01 -.987E+01 0.492E+01 0.661E+01 0.654E+00 0.101E+01 0.869E+00 -.132E-02 0.522E-05 0.364E-03
-.636E+02 0.792E+01 0.262E+02 0.666E+02 -.738E+01 -.269E+02 -.300E+01 -.420E+00 0.754E+00 -.100E-03 0.405E-03 -.152E-03
0.123E+02 0.110E+02 -.303E+01 -.116E+02 -.117E+02 0.251E+01 -.748E+00 0.734E+00 0.482E+00 -.105E-02 -.490E-03 0.849E-03
-.331E+01 0.433E+01 0.223E+01 0.350E+01 -.428E+01 -.288E+01 -.213E+00 -.138E+00 0.598E+00 0.852E-03 0.123E-03 0.296E-03
0.966E+01 -.680E+01 -.402E+01 -.100E+02 0.546E+01 0.363E+01 0.388E+00 0.130E+01 0.393E+00 0.990E-04 -.262E-03 0.767E-03
-.426E+02 0.126E+02 0.204E+02 0.468E+02 -.118E+02 -.219E+02 -.425E+01 -.686E+00 0.145E+01 -.620E-04 -.124E-03 0.288E-03
0.419E+02 0.577E+01 -.424E+02 -.444E+02 -.292E+01 0.450E+02 0.257E+01 -.279E+01 -.264E+01 -.376E-03 0.915E-03 0.681E-03
-.711E+01 0.499E+01 -.107E+02 0.587E+01 -.444E+01 0.967E+01 0.125E+01 -.421E+00 0.911E+00 0.385E-03 0.137E-02 0.282E-03
0.258E+02 -.296E+01 -.115E+02 -.241E+02 0.159E+01 0.984E+01 -.188E+01 0.133E+01 0.162E+01 -.419E-03 0.530E-03 0.815E-03
-.446E+02 0.720E+01 0.273E+02 0.494E+02 -.664E+01 -.284E+02 -.487E+01 -.441E+00 0.106E+01 0.155E-02 0.685E-03 0.207E-03
0.467E+02 0.652E+01 -.425E+02 -.484E+02 -.343E+01 0.445E+02 0.168E+01 -.290E+01 -.195E+01 -.788E-04 -.898E-03 -.986E-03
-.541E+00 -.742E+01 0.285E+01 -.184E+00 0.779E+01 -.361E+01 0.780E+00 -.356E+00 0.563E+00 0.204E-03 0.342E-04 -.363E-03
0.106E+02 -.656E+01 -.209E+01 -.957E+01 0.520E+01 0.188E+01 -.106E+01 0.137E+01 0.159E+00 0.467E-03 -.196E-05 -.692E-03
0.775E+01 -.223E+02 0.164E+02 -.661E+01 0.216E+02 -.154E+02 -.107E+01 0.792E+00 -.980E+00 -.249E-03 0.634E-03 -.456E-03
-.146E+02 -.573E+00 0.374E+01 0.134E+02 0.945E+00 -.271E+01 0.119E+01 -.338E+00 -.985E+00 -.230E-04 -.821E-03 -.158E-03
0.349E+01 0.996E+00 0.133E+02 -.361E+01 -.132E+01 -.128E+02 0.527E-01 0.349E+00 -.533E+00 -.116E-02 -.654E-03 -.212E-02
-.270E+01 0.492E+01 0.299E+01 0.273E+01 -.443E+01 -.313E+01 -.332E-01 -.540E+00 0.241E+00 0.457E-04 -.162E-02 -.549E-03
0.123E+02 -.887E+01 -.607E+01 -.108E+02 0.905E+01 0.624E+01 -.155E+01 -.166E+00 -.440E-01 -.720E-03 -.163E-02 -.212E-03
-.238E+00 -.529E+02 0.523E+02 -.268E+01 0.546E+02 -.545E+02 0.300E+01 -.173E+01 0.233E+01 0.765E-03 0.170E-03 0.110E-03
0.124E+02 0.918E+01 -.392E+01 -.116E+02 -.909E+01 0.467E+01 -.781E+00 -.108E+00 -.737E+00 -.180E-03 0.265E-03 0.119E-02
-.475E+01 0.576E+02 -.272E+02 0.365E+01 -.616E+02 0.281E+02 0.104E+01 0.410E+01 -.887E+00 0.211E-03 -.358E-03 0.105E-02
-.880E+01 0.587E+01 -.451E+01 0.798E+01 -.552E+01 0.358E+01 0.854E+00 -.339E+00 0.930E+00 -.140E-02 -.124E-02 -.126E-02
0.943E+01 0.638E+01 -.435E+01 -.765E+01 -.602E+01 0.296E+01 -.176E+01 -.376E+00 0.131E+01 -.805E-04 -.111E-02 0.119E-02
-.244E+02 0.642E+01 -.377E+02 0.268E+02 -.856E+01 0.409E+02 -.240E+01 0.211E+01 -.321E+01 -.149E-02 0.143E-03 -.124E-02
0.451E+02 -.118E+02 0.272E+02 -.493E+02 0.998E+01 -.286E+02 0.429E+01 0.167E+01 0.124E+01 -.309E-03 0.861E-03 -.712E-03
-.577E+01 0.102E+02 -.348E+01 0.448E+01 -.101E+02 0.289E+01 0.128E+01 -.423E-01 0.555E+00 -.969E-03 0.760E-03 0.116E-02
-.799E+01 0.111E+02 -.707E+01 0.783E+01 -.120E+02 0.687E+01 0.164E+00 0.732E+00 0.114E+00 -.566E-03 -.527E-03 -.484E-03
0.109E+02 0.259E+01 -.442E+00 -.105E+02 -.231E+01 0.396E+00 -.441E+00 -.306E+00 0.105E+00 -.236E-04 0.125E-02 0.561E-03
0.112E+01 0.560E+01 -.105E+01 -.737E+00 -.594E+01 0.103E+01 -.344E+00 0.299E+00 -.978E-01 -.929E-03 0.338E-03 0.174E-03
0.650E+01 -.456E+01 -.579E+01 -.594E+01 0.304E+01 0.556E+01 -.668E+00 0.156E+01 0.310E+00 0.118E-03 0.139E-03 -.667E-03
-.592E+01 0.321E+01 0.772E+01 0.552E+01 -.351E+01 -.750E+01 0.418E+00 0.346E+00 -.167E+00 -.171E-02 0.130E-02 0.165E-02
-.510E+01 0.962E+01 0.257E+01 0.375E+01 -.781E+01 -.221E+01 0.144E+01 -.184E+01 -.413E+00 -.797E-03 0.102E-02 0.811E-03
0.143E+02 0.135E+00 -.130E+02 -.123E+02 -.493E+00 0.117E+02 -.220E+01 0.425E+00 0.129E+01 -.105E-02 0.172E-02 -.507E-04
0.103E+02 -.687E+00 0.229E+01 -.951E+01 0.510E+00 -.245E+01 -.856E+00 0.258E+00 0.207E+00 -.139E-02 0.647E-03 0.124E-02
-.828E+01 0.563E+01 0.130E+00 0.859E+01 -.605E+01 0.155E+00 -.206E+00 0.472E+00 -.264E+00 0.206E-03 0.314E-03 -.112E-02
-.533E+01 -.513E+01 -.102E+01 0.467E+01 0.601E+01 0.784E+00 0.813E+00 -.912E+00 0.242E+00 -.111E-03 -.117E-02 -.316E-03
0.205E+01 -.110E+02 0.398E+01 -.909E+00 0.107E+02 -.318E+01 -.127E+01 0.348E+00 -.847E+00 -.498E-03 0.149E-04 0.259E-03
-.186E+01 -.151E+02 0.128E+02 0.260E+01 0.153E+02 -.121E+02 -.800E+00 -.148E+00 -.702E+00 0.725E-03 0.308E-03 -.845E-03
-.596E+02 -.406E+01 -.228E+02 0.634E+02 0.299E+01 0.244E+02 -.378E+01 0.947E+00 -.160E+01 0.868E-03 0.437E-03 -.130E-02
-.262E+01 -.559E+01 0.905E+01 0.301E+01 0.520E+01 -.878E+01 -.542E+00 0.326E+00 -.373E+00 0.160E-02 -.209E-02 -.138E-02
-.166E+02 0.169E+01 0.582E+00 0.159E+02 -.233E+01 -.174E+00 0.787E+00 0.596E+00 -.257E+00 0.128E-02 -.171E-02 -.252E-03
-.331E+00 -.195E+01 -.700E+01 0.215E+01 0.243E+01 0.687E+01 -.176E+01 -.521E+00 0.221E+00 0.921E-03 -.848E-04 -.380E-03
-.428E+01 -.603E+02 0.438E+02 0.178E+01 0.615E+02 -.461E+02 0.262E+01 -.128E+01 0.228E+01 -.292E-03 0.370E-03 0.443E-03
0.577E+00 0.148E+02 -.637E+01 -.241E+00 -.144E+02 0.720E+01 -.485E+00 -.400E+00 -.794E+00 0.549E-03 -.252E-03 0.179E-02
-.199E+02 0.550E+02 -.240E+02 0.182E+02 -.588E+02 0.247E+02 0.171E+01 0.380E+01 -.812E+00 -.498E-03 -.789E-03 0.115E-02
-.880E+01 0.664E+01 -.122E+01 0.826E+01 -.622E+01 0.105E+01 0.674E+00 -.441E+00 0.794E-01 0.712E-03 -.945E-03 -.111E-02
-.929E+01 0.660E+01 -.251E+01 0.109E+02 -.745E+01 0.182E+01 -.158E+01 0.881E+00 0.643E+00 0.164E-02 -.996E-03 -.108E-02
-.747E+00 0.118E+01 0.744E+01 0.666E+00 -.828E+00 -.720E+01 -.544E-01 -.193E+00 -.238E+00 0.845E-03 0.439E-03 -.127E-02
-.120E+02 0.880E+00 0.574E+01 0.114E+02 -.127E+01 -.558E+01 0.751E+00 0.368E+00 -.283E+00 0.180E-02 -.148E-02 -.111E-02
-.242E+02 -.100E+01 -.876E+01 0.226E+02 0.223E+00 0.791E+01 0.173E+01 0.721E+00 0.903E+00 0.509E-03 -.909E-03 0.128E-02
-.254E+01 0.569E+01 -.191E+01 0.299E+01 -.668E+01 0.210E+01 -.428E+00 0.106E+01 -.196E+00 0.115E-02 -.951E-03 0.388E-03
-.248E+01 0.263E+01 -.310E+01 0.275E+01 -.207E+01 0.328E+01 -.411E+00 -.563E+00 -.864E-01 -.532E-03 -.154E-04 0.182E-02
-.420E+01 0.878E+01 -.103E+02 0.441E+01 -.822E+01 0.988E+01 -.187E+00 -.511E+00 0.389E+00 0.404E-03 0.286E-03 0.104E-02
-.499E+02 0.108E+02 0.187E+02 0.546E+02 -.916E+01 -.200E+02 -.491E+01 -.162E+01 0.130E+01 -.923E-05 0.759E-03 -.108E-02
-.176E+02 0.343E+01 0.648E+01 0.175E+02 -.307E+01 -.595E+01 0.146E+00 -.295E+00 -.503E+00 0.202E-02 0.826E-03 0.368E-03
-.161E+02 -.340E+01 -.715E-01 0.151E+02 0.323E+01 -.164E+00 0.990E+00 0.137E+00 0.804E-01 0.371E-03 0.128E-02 -.102E-02
0.192E+01 0.885E+00 -.507E+01 -.603E+00 -.551E-01 0.534E+01 -.140E+01 -.822E+00 -.324E+00 0.953E-03 0.282E-02 -.387E-03
-.154E+01 -.634E+01 -.137E+01 0.259E+01 0.627E+01 0.148E+01 -.116E+01 0.509E-01 -.397E-01 -.265E-03 0.881E-03 0.128E-02
0.240E+02 -.402E+01 -.347E+02 -.260E+02 0.568E+01 0.382E+02 0.221E+01 -.164E+01 -.343E+01 -.149E-03 -.543E-03 -.226E-03
-.831E+01 -.112E+02 -.630E+01 0.765E+01 0.113E+02 0.546E+01 0.768E+00 -.400E-01 0.832E+00 -.470E-03 0.260E-03 0.114E-02
0.106E+02 0.540E+01 0.959E+01 -.911E+01 -.482E+01 -.901E+01 -.161E+01 -.715E+00 -.590E+00 0.362E-03 0.139E-02 0.133E-02
0.122E+02 -.638E+02 -.680E+02 -.151E+02 0.770E+02 0.841E+02 0.287E+01 -.133E+02 -.160E+02 -.331E-03 0.228E-02 -.103E-04
0.110E+02 0.248E+02 0.525E+02 -.996E+01 -.360E+02 -.681E+02 -.941E+00 0.113E+02 0.155E+02 -.154E-02 -.140E-02 -.146E-02
-.691E+01 -.501E+02 0.805E+02 0.930E+01 0.618E+02 -.957E+02 -.241E+01 -.116E+02 0.153E+02 -.548E-03 0.112E-02 -.336E-03
0.376E+02 0.335E+02 -.103E+03 -.386E+02 -.444E+02 0.120E+03 0.100E+01 0.109E+02 -.172E+02 -.144E-02 -.783E-03 -.207E-02
0.597E+02 -.260E+01 0.755E+02 -.725E+02 0.381E+01 -.909E+02 0.128E+02 -.116E+01 0.155E+02 -.149E-02 -.492E-03 -.259E-02
0.529E+02 0.156E+02 -.786E+02 -.653E+02 -.203E+02 0.939E+02 0.123E+02 0.471E+01 -.153E+02 -.167E-02 -.738E-03 -.287E-02
-.437E+01 -.682E+02 -.571E+02 0.152E+02 0.799E+02 0.710E+02 -.109E+02 -.118E+02 -.139E+02 -.337E-03 -.244E-02 -.152E-02
-.358E+02 -.648E+02 -.374E+02 0.498E+02 0.755E+02 0.509E+02 -.140E+02 -.108E+02 -.136E+02 0.229E-04 -.947E-03 -.900E-03
0.252E+02 -.234E+02 0.763E+02 -.298E+02 0.310E+02 -.888E+02 0.455E+01 -.758E+01 0.126E+02 -.616E-03 -.156E-02 -.780E-03
0.110E+00 0.968E+02 -.738E+02 0.217E+01 -.111E+03 0.911E+02 -.235E+01 0.143E+02 -.174E+02 -.766E-03 0.199E-02 0.356E-02
0.475E+02 0.353E+02 0.417E+02 -.579E+02 -.397E+02 -.546E+02 0.105E+02 0.447E+01 0.128E+02 -.244E-03 0.338E-04 0.219E-02
0.359E+02 -.120E+02 -.709E+02 -.456E+02 0.192E+02 0.868E+02 0.982E+01 -.727E+01 -.158E+02 -.164E-03 0.246E-03 0.332E-02
-.417E+02 -.605E+01 -.450E+02 0.532E+02 -.782E+00 0.615E+02 -.116E+02 0.688E+01 -.164E+02 -.167E-02 0.238E-02 0.178E-02
-.265E+02 -.376E+02 0.906E+02 0.378E+02 0.380E+02 -.106E+03 -.114E+02 -.360E+00 0.155E+02 -.824E-03 0.169E-02 0.182E-02
-.526E+01 -.241E+02 -.520E+02 0.723E+01 0.341E+02 0.650E+02 -.193E+01 -.100E+02 -.129E+02 0.776E-03 -.763E-03 -.197E-02
0.170E+02 0.646E+02 0.564E+02 -.127E+02 -.787E+02 -.743E+02 -.436E+01 0.143E+02 0.179E+02 -.235E-02 -.371E-03 -.133E-02
0.146E+02 -.420E+02 0.639E+02 -.166E+02 0.534E+02 -.782E+02 0.202E+01 -.113E+02 0.145E+02 0.875E-03 -.280E-02 -.121E-02
0.296E+02 0.201E+02 -.824E+02 -.302E+02 -.306E+02 0.964E+02 0.524E+00 0.105E+02 -.140E+02 -.110E-02 0.125E-02 0.557E-03
0.462E+02 -.446E+02 0.774E+02 -.603E+02 0.542E+02 -.952E+02 0.141E+02 -.952E+01 0.178E+02 -.323E-02 -.119E-02 -.498E-03
0.584E+02 0.292E+02 -.931E+02 -.728E+02 -.359E+02 0.112E+03 0.144E+02 0.669E+01 -.191E+02 0.104E-03 -.129E-02 -.124E-02
-.101E+03 0.445E+02 0.754E+02 0.116E+03 -.518E+02 -.933E+02 -.157E+02 0.739E+01 0.178E+02 -.568E-04 -.972E-03 -.166E-02
-.290E+02 -.173E+02 -.231E+02 0.319E+02 0.265E+02 0.339E+02 -.290E+01 -.919E+01 -.109E+02 0.180E-03 0.597E-03 0.102E-02
0.845E+01 0.539E+02 0.714E+02 -.741E+01 -.668E+02 -.883E+02 -.101E+01 0.129E+02 0.170E+02 -.354E-04 -.709E-03 0.232E-02
0.338E+02 -.193E+02 0.666E+02 -.478E+02 0.256E+02 -.804E+02 0.139E+02 -.627E+01 0.138E+02 0.165E-02 0.802E-03 0.772E-03
0.487E+02 0.247E+02 -.886E+02 -.545E+02 -.357E+02 0.105E+03 0.583E+01 0.110E+02 -.161E+02 -.311E-03 -.229E-02 -.623E-03
0.603E+02 -.224E+02 0.707E+02 -.728E+02 0.285E+02 -.853E+02 0.126E+02 -.613E+01 0.147E+02 0.845E-03 0.805E-03 0.801E-04
0.424E+02 0.416E+02 -.582E+02 -.534E+02 -.514E+02 0.706E+02 0.110E+02 0.978E+01 -.124E+02 0.106E-02 -.506E-03 0.112E-02
-.296E+02 -.165E+02 -.642E+02 0.421E+02 0.242E+02 0.785E+02 -.125E+02 -.776E+01 -.143E+02 -.131E-02 -.125E-02 0.378E-03
-.424E+02 0.289E+02 0.695E+02 0.550E+02 -.336E+02 -.861E+02 -.126E+02 0.468E+01 0.166E+02 0.204E-02 -.103E-02 0.155E-02
-.232E+02 -.437E+02 -.452E+02 0.288E+02 0.547E+02 0.603E+02 -.558E+01 -.110E+02 -.149E+02 0.499E-03 -.146E-02 -.353E-03
-.458E+01 0.650E+02 0.512E+02 0.121E+02 -.775E+02 -.685E+02 -.756E+01 0.125E+02 0.173E+02 -.739E-03 0.134E-02 0.171E-02
0.280E+02 -.109E+02 0.578E+02 -.366E+02 0.181E+02 -.718E+02 0.855E+01 -.721E+01 0.140E+02 0.559E-03 0.188E-02 0.553E-03
0.213E+02 0.250E+02 -.657E+02 -.228E+02 -.349E+02 0.792E+02 0.146E+01 0.996E+01 -.135E+02 -.525E-03 -.743E-03 0.319E-03
0.725E+02 -.283E+02 0.793E+02 -.880E+02 0.354E+02 -.992E+02 0.155E+02 -.712E+01 0.199E+02 -.120E-02 0.143E-02 0.145E-02
0.518E+02 0.356E+02 -.767E+02 -.628E+02 -.428E+02 0.919E+02 0.111E+02 0.724E+01 -.153E+02 0.579E-03 0.183E-02 0.936E-03
-.833E+02 0.180E+02 0.710E+02 0.972E+02 -.218E+02 -.861E+02 -.139E+02 0.378E+01 0.150E+02 0.333E-02 0.128E-02 0.251E-03
-.545E+02 -.306E+02 -.287E+02 0.642E+02 0.382E+02 0.412E+02 -.959E+01 -.770E+01 -.125E+02 0.181E-02 0.567E-03 -.158E-03
-.202E+02 0.647E+02 0.744E+02 0.296E+02 -.805E+02 -.938E+02 -.940E+01 0.157E+02 0.195E+02 0.104E-02 -.556E-03 -.194E-02
0.496E+02 -.145E+02 0.560E+02 -.629E+02 0.193E+02 -.663E+02 0.132E+02 -.478E+01 0.104E+02 0.186E-02 0.449E-03 -.103E-02
-.296E+02 -.888E+00 -.569E+02 0.377E+02 -.105E+02 0.718E+02 -.813E+01 0.116E+02 -.148E+02 0.377E-03 0.105E-02 -.462E-04
0.509E+02 -.534E+02 0.634E+02 -.656E+02 0.637E+02 -.787E+02 0.146E+02 -.104E+02 0.153E+02 0.124E-02 -.111E-02 -.177E-02
0.579E+02 0.387E+02 -.728E+02 -.710E+02 -.478E+02 0.892E+02 0.132E+02 0.904E+01 -.164E+02 0.216E-03 0.318E-03 -.742E-03
-.504E+02 0.627E+02 0.478E+02 0.623E+02 -.750E+02 -.601E+02 -.120E+02 0.123E+02 0.122E+02 0.290E-03 -.902E-03 0.482E-03
0.101E+02 -.742E+02 -.734E+02 -.111E+02 0.887E+02 0.926E+02 0.101E+01 -.145E+02 -.194E+02 -.643E-03 0.965E-03 0.299E-03
0.123E+02 0.371E+02 0.692E+02 -.169E+02 -.501E+02 -.850E+02 0.467E+01 0.131E+02 0.158E+02 0.200E-04 -.131E-02 -.124E-02
-.260E+02 -.485E+02 0.867E+02 0.335E+02 0.599E+02 -.102E+03 -.761E+01 -.114E+02 0.157E+02 -.766E-03 0.697E-03 -.815E-03
0.726E+00 0.524E+02 -.682E+02 -.189E+01 -.654E+02 0.847E+02 0.119E+01 0.129E+02 -.166E+02 -.232E-03 -.321E-02 -.102E-02
0.334E+02 -.204E+02 0.723E+02 -.443E+02 0.249E+02 -.865E+02 0.110E+02 -.440E+01 0.141E+02 0.131E-02 -.311E-02 -.194E-02
0.406E+02 -.965E+01 -.567E+02 -.521E+02 0.131E+02 0.717E+02 0.115E+02 -.355E+01 -.149E+02 -.950E-03 -.139E-02 -.205E-02
-.494E+02 -.290E+02 -.845E+02 0.643E+02 0.349E+02 0.102E+03 -.150E+02 -.584E+01 -.170E+02 -.122E-03 -.218E-02 -.396E-03
-.303E+02 0.126E+02 0.600E+02 0.442E+02 -.190E+02 -.752E+02 -.139E+02 0.641E+01 0.154E+02 -.129E-02 -.254E-02 -.859E-03
-.282E+01 -.574E+02 -.723E+02 0.382E+01 0.692E+02 0.871E+02 -.900E+00 -.116E+02 -.149E+02 -.670E-03 -.300E-02 0.288E-03
0.480E+01 -.381E+02 0.460E+02 -.235E+01 0.484E+02 -.584E+02 -.250E+01 -.103E+02 0.124E+02 -.188E-03 -.161E-02 0.627E-03
-.138E+02 0.977E+02 -.716E+02 0.165E+02 -.112E+03 0.875E+02 -.271E+01 0.145E+02 -.159E+02 0.259E-03 -.174E-03 0.140E-02
0.367E+02 0.548E+02 0.310E+02 -.465E+02 -.622E+02 -.440E+02 0.989E+01 0.748E+01 0.130E+02 0.561E-03 -.390E-03 0.279E-02
0.263E+02 -.252E+02 -.669E+02 -.328E+02 0.377E+02 0.806E+02 0.649E+01 -.125E+02 -.137E+02 -.140E-04 0.682E-05 0.244E-02
-.507E+02 -.464E+01 -.372E+02 0.641E+02 -.280E+01 0.542E+02 -.134E+02 0.753E+01 -.170E+02 0.113E-02 0.976E-03 -.489E-03
-.854E+01 -.463E+02 0.885E+02 0.175E+02 0.489E+02 -.102E+03 -.900E+01 -.255E+01 0.135E+02 -.117E-03 0.125E-02 0.755E-03
0.120E+02 -.217E+02 -.428E+02 -.159E+02 0.325E+02 0.551E+02 0.397E+01 -.109E+02 -.122E+02 -.247E-02 -.192E-02 -.239E-02
-.249E+02 0.251E+02 0.814E+02 0.317E+02 -.334E+02 -.970E+02 -.675E+01 0.831E+01 0.156E+02 -.617E-04 -.118E-02 -.720E-03
0.173E+02 -.515E+02 0.555E+02 -.227E+02 0.654E+02 -.727E+02 0.534E+01 -.139E+02 0.174E+02 -.210E-02 -.234E-02 -.276E-02
0.315E+02 0.462E+02 -.378E+02 -.367E+02 -.577E+02 0.521E+02 0.523E+01 0.115E+02 -.141E+02 -.229E-02 0.236E-02 0.147E-02
0.706E+02 -.338E+02 0.663E+02 -.846E+02 0.434E+02 -.806E+02 0.140E+02 -.962E+01 0.143E+02 0.132E-02 0.807E-03 -.255E-02
-.385E+02 -.340E+01 -.872E+02 0.521E+02 0.686E+01 0.105E+03 -.137E+02 -.346E+01 -.183E+02 -.142E-02 0.200E-03 0.244E-02
-.198E+02 0.282E+02 0.695E+02 0.340E+02 -.322E+02 -.890E+02 -.142E+02 0.396E+01 0.195E+02 -.235E-02 0.291E-03 0.279E-03
0.587E+02 -.123E+02 -.421E+02 -.703E+02 0.228E+02 0.514E+02 0.117E+02 -.104E+02 -.931E+01 -.175E-03 0.157E-02 0.180E-02
-.274E+02 0.538E+02 0.633E+02 0.323E+02 -.660E+02 -.794E+02 -.495E+01 0.122E+02 0.162E+02 -.601E-03 -.151E-03 0.463E-03
0.115E+02 -.416E+02 0.671E+02 -.125E+02 0.546E+02 -.829E+02 0.100E+01 -.130E+02 0.158E+02 -.141E-02 0.247E-02 0.245E-02
0.236E+02 0.447E+02 -.779E+02 -.313E+02 -.567E+02 0.949E+02 0.772E+01 0.120E+02 -.170E+02 -.217E-03 -.232E-03 -.213E-02
0.385E+02 -.229E+02 0.606E+02 -.509E+02 0.308E+02 -.748E+02 0.125E+02 -.787E+01 0.142E+02 -.177E-02 0.689E-03 0.158E-02
0.488E+02 0.465E+02 -.583E+02 -.615E+02 -.562E+02 0.719E+02 0.126E+02 0.964E+01 -.137E+02 -.723E-03 0.843E-03 0.807E-04
-.529E+02 -.147E+02 -.815E+02 0.655E+02 0.218E+02 0.978E+02 -.126E+02 -.708E+01 -.162E+02 -.659E-03 -.146E-02 -.192E-02
-.455E+02 0.441E+02 0.744E+02 0.601E+02 -.505E+02 -.929E+02 -.145E+02 0.648E+01 0.185E+02 -.210E-02 -.591E-03 -.425E-03
-.338E+02 -.182E+02 -.973E+02 0.407E+02 0.287E+02 0.116E+03 -.687E+01 -.105E+02 -.186E+02 -.149E-02 0.133E-02 -.931E-03
-.613E+01 0.492E+02 0.684E+02 0.790E+01 -.607E+02 -.840E+02 -.177E+01 0.114E+02 0.157E+02 -.182E-02 0.274E-02 0.378E-03
0.103E+02 -.305E+02 0.658E+02 -.119E+02 0.419E+02 -.805E+02 0.162E+01 -.114E+02 0.148E+02 -.372E-03 0.185E-02 -.199E-05
-.453E+01 0.383E+02 -.748E+02 0.481E+01 -.501E+02 0.908E+02 -.382E+00 0.118E+02 -.160E+02 -.107E-02 0.860E-03 0.116E-03
0.370E+02 -.371E+02 0.567E+02 -.509E+02 0.467E+02 -.721E+02 0.139E+02 -.948E+01 0.155E+02 -.497E-04 0.209E-02 -.528E-03
0.454E+02 0.318E+02 -.766E+02 -.593E+02 -.391E+02 0.926E+02 0.140E+02 0.734E+01 -.159E+02 -.177E-02 0.153E-02 0.111E-02
-.479E+02 -.272E+02 -.756E+02 0.633E+02 0.333E+02 0.930E+02 -.153E+02 -.612E+01 -.175E+02 -.356E-02 0.169E-02 0.284E-02
-.832E+01 0.386E+02 0.674E+02 0.205E+02 -.471E+02 -.828E+02 -.123E+02 0.847E+01 0.153E+02 -.216E-02 0.199E-02 0.215E-02
0.656E+01 -.419E+02 -.681E+02 -.542E+01 0.544E+02 0.850E+02 -.116E+01 -.124E+02 -.168E+02 -.791E-03 0.124E-02 0.709E-03
-.207E+02 0.411E+02 0.818E+02 0.235E+02 -.558E+02 -.100E+03 -.279E+01 0.145E+02 0.184E+02 -.707E-03 0.524E-03 -.999E-03
0.172E+02 -.476E+02 0.672E+02 -.212E+02 0.584E+02 -.829E+02 0.405E+01 -.108E+02 0.157E+02 -.124E-02 -.707E-03 0.792E-04
-.276E+02 0.333E+01 -.521E+02 0.337E+02 -.161E+02 0.687E+02 -.616E+01 0.128E+02 -.165E+02 0.512E-03 0.927E-03 -.223E-03
0.340E+02 -.471E+02 0.521E+02 -.459E+02 0.545E+02 -.653E+02 0.120E+02 -.746E+01 0.132E+02 -.148E-02 -.228E-03 0.137E-02
0.375E+02 -.462E+00 -.640E+02 -.490E+02 -.300E+01 0.788E+02 0.116E+02 0.342E+01 -.148E+02 -.138E-03 -.575E-03 -.855E-03
-.373E+02 -.357E+02 -.604E+02 0.507E+02 0.479E+02 0.728E+02 -.134E+02 -.122E+02 -.124E+02 0.413E-03 0.119E-02 -.203E-02
-.655E+01 0.454E+02 0.491E+02 0.177E+02 -.561E+02 -.610E+02 -.111E+02 0.106E+02 0.120E+02 -.153E-03 -.228E-03 -.172E-02
-.148E+02 -.605E+02 -.689E+02 0.151E+02 0.731E+02 0.858E+02 -.306E+00 -.126E+02 -.171E+02 0.117E-02 0.222E-02 -.156E-02
-.626E+02 0.371E+02 0.419E+02 0.716E+02 -.479E+02 -.558E+02 -.906E+01 0.109E+02 0.138E+02 0.107E-02 0.202E-03 -.114E-02
-.134E+02 -.546E+02 0.888E+02 0.152E+02 0.676E+02 -.106E+03 -.183E+01 -.130E+02 0.169E+02 0.142E-02 -.147E-02 -.103E-02
0.184E+00 0.557E+02 -.728E+02 -.636E+01 -.684E+02 0.894E+02 0.619E+01 0.127E+02 -.167E+02 0.189E-02 -.284E-02 -.243E-02
0.319E+02 -.341E+02 0.599E+02 -.434E+02 0.427E+02 -.722E+02 0.115E+02 -.854E+01 0.122E+02 0.167E-02 -.153E-02 -.132E-02
0.314E+02 0.368E+02 -.500E+02 -.432E+02 -.459E+02 0.635E+02 0.117E+02 0.915E+01 -.135E+02 0.286E-02 -.189E-02 -.138E-02
-.956E+02 -.385E+02 -.701E+02 0.111E+03 0.474E+02 0.852E+02 -.156E+02 -.888E+01 -.150E+02 0.171E-02 -.603E-03 -.168E-02
-.496E+02 0.222E+01 0.630E+02 0.625E+02 -.422E+01 -.785E+02 -.129E+02 0.193E+01 0.155E+02 0.731E-03 -.437E-03 -.958E-03
-.737E+01 -.506E+02 -.737E+02 0.755E+01 0.623E+02 0.881E+02 -.155E+00 -.116E+02 -.146E+02 0.377E-03 0.515E-04 0.934E-03
-.229E+02 -.281E+02 0.441E+02 0.270E+02 0.389E+02 -.568E+02 -.415E+01 -.108E+02 0.127E+02 0.125E-02 -.136E-02 0.929E-03
-.185E+02 0.954E+02 -.715E+02 0.210E+02 -.110E+03 0.882E+02 -.246E+01 0.150E+02 -.169E+02 0.801E-03 -.511E-03 0.256E-02
0.336E+02 0.201E+02 0.451E+02 -.453E+02 -.194E+02 -.584E+02 0.116E+02 -.669E+00 0.132E+02 -.108E-02 -.944E-03 0.236E-02
0.195E+02 -.152E+02 -.791E+02 -.282E+02 0.255E+02 0.949E+02 0.869E+01 -.103E+02 -.158E+02 0.390E-03 -.112E-02 0.235E-02
-.595E+02 -.168E+02 -.542E+02 0.727E+02 0.128E+02 0.722E+02 -.133E+02 0.412E+01 -.180E+02 0.241E-03 0.168E-02 0.347E-03
-.298E+02 -.397E+02 0.102E+03 0.405E+02 0.414E+02 -.118E+03 -.107E+02 -.166E+01 0.158E+02 0.909E-03 0.642E-03 0.707E-03
-.185E+02 -.340E+02 -.564E+02 0.211E+02 0.452E+02 0.716E+02 -.256E+01 -.112E+02 -.152E+02 0.217E-02 -.216E-02 -.149E-02
-.150E+02 0.487E+02 0.747E+02 0.145E+02 -.615E+02 -.900E+02 0.401E+00 0.128E+02 0.155E+02 0.267E-02 -.190E-02 -.171E-02
0.109E+02 -.351E+02 0.644E+02 -.156E+02 0.454E+02 -.793E+02 0.477E+01 -.104E+02 0.149E+02 0.131E-02 -.103E-02 -.203E-02
-.219E+02 0.395E+02 -.570E+02 0.229E+02 -.515E+02 0.717E+02 -.967E+00 0.121E+02 -.147E+02 0.264E-02 -.846E-03 -.121E-02
0.365E+02 -.199E+02 0.743E+02 -.496E+02 0.251E+02 -.893E+02 0.131E+02 -.526E+01 0.150E+02 0.256E-02 -.175E-02 -.151E-02
0.369E+02 0.183E+02 -.562E+02 -.502E+02 -.230E+02 0.718E+02 0.133E+02 0.478E+01 -.156E+02 0.252E-02 -.104E-02 -.234E-02
-.654E+02 -.151E+01 -.830E+02 0.807E+02 0.524E+01 0.100E+03 -.154E+02 -.373E+01 -.173E+02 0.154E-02 -.145E-02 -.203E-03
-.545E+02 0.286E+02 0.781E+02 0.696E+02 -.339E+02 -.965E+02 -.152E+02 0.524E+01 0.185E+02 0.134E-02 -.194E-02 0.125E-02
0.291E+02 -.250E+02 -.653E+02 -.393E+02 0.375E+02 0.782E+02 0.103E+02 -.124E+02 -.128E+02 0.524E-03 -.433E-03 0.259E-02
-.210E+02 0.483E+02 0.621E+02 0.233E+02 -.603E+02 -.780E+02 -.226E+01 0.121E+02 0.160E+02 0.929E-03 -.104E-02 0.176E-02
-.711E+01 -.425E+02 0.703E+02 0.656E+01 0.558E+02 -.871E+02 0.584E+00 -.132E+02 0.167E+02 -.544E-03 -.215E-03 0.339E-02
0.328E+02 0.280E+02 -.101E+03 -.415E+02 -.385E+02 0.120E+03 0.866E+01 0.106E+02 -.182E+02 0.321E-03 -.101E-02 0.106E-04
0.236E+02 -.443E+02 0.446E+02 -.340E+02 0.579E+02 -.551E+02 0.104E+02 -.136E+02 0.106E+02 0.669E-03 -.560E-03 0.130E-02
0.302E+02 0.387E+02 -.675E+02 -.425E+02 -.479E+02 0.805E+02 0.121E+02 0.923E+01 -.130E+02 -.286E-03 -.400E-03 0.148E-02
-.516E+02 -.214E+02 -.691E+02 0.642E+02 0.288E+02 0.841E+02 -.127E+02 -.745E+01 -.150E+02 0.246E-02 -.121E-02 -.100E-03
-.472E+02 0.376E+02 0.568E+02 0.599E+02 -.440E+02 -.713E+02 -.127E+02 0.646E+01 0.146E+02 0.446E-03 -.126E-02 -.925E-03
-.563E+02 -.343E+02 -.408E+02 0.651E+02 0.451E+02 0.549E+02 -.882E+01 -.108E+02 -.141E+02 0.599E-03 0.266E-03 -.212E-02
-.240E+02 0.369E+02 0.608E+02 0.258E+02 -.470E+02 -.748E+02 -.177E+01 0.100E+02 0.141E+02 0.217E-02 0.265E-02 -.466E-03
0.305E+02 -.183E+02 0.681E+02 -.434E+02 0.257E+02 -.840E+02 0.128E+02 -.744E+01 0.160E+02 0.999E-03 0.199E-02 -.117E-02
0.377E+02 0.950E+01 -.679E+02 -.517E+02 -.137E+02 0.828E+02 0.140E+02 0.419E+01 -.149E+02 0.236E-02 0.295E-02 -.784E-03
0.275E+02 -.318E+02 0.444E+02 -.375E+02 0.404E+02 -.562E+02 0.100E+02 -.852E+01 0.118E+02 0.159E-02 0.332E-02 -.301E-03
0.185E+02 0.453E+02 -.456E+02 -.281E+02 -.576E+02 0.552E+02 0.964E+01 0.123E+02 -.961E+01 0.691E-03 0.311E-02 -.125E-02
-.643E+02 -.138E+02 -.741E+02 0.785E+02 0.164E+02 0.913E+02 -.141E+02 -.264E+01 -.172E+02 0.146E-02 0.168E-02 0.143E-02
-.485E+02 0.228E+02 0.769E+02 0.625E+02 -.289E+02 -.931E+02 -.141E+02 0.609E+01 0.162E+02 -.110E-02 0.190E-02 0.182E-02
-.826E+01 -.510E+02 -.798E+02 0.775E+01 0.646E+02 0.970E+02 0.507E+00 -.136E+02 -.173E+02 -.109E-02 0.576E-03 0.269E-02
-.326E+02 0.619E+02 0.711E+02 0.410E+02 -.772E+02 -.897E+02 -.840E+01 0.153E+02 0.187E+02 -.350E-03 0.759E-03 0.546E-03
-.157E+01 -.605E+02 0.672E+02 -.457E+00 0.729E+02 -.845E+02 0.206E+01 -.123E+02 0.173E+02 -.646E-03 0.112E-02 0.124E-02
-.795E+01 0.115E+02 -.624E+02 0.966E+01 -.246E+02 0.798E+02 -.176E+01 0.131E+02 -.172E+02 -.214E-03 0.206E-02 0.934E-03
0.378E+02 -.989E+02 0.553E+02 -.483E+02 0.119E+03 -.658E+02 0.105E+02 -.199E+02 0.106E+02 0.881E-04 0.760E-03 0.712E-03
0.355E+02 0.171E+02 -.530E+02 -.462E+02 -.234E+02 0.649E+02 0.107E+02 0.639E+01 -.120E+02 -.367E-03 0.103E-02 0.178E-02
-.865E+02 0.558E+02 0.539E+02 0.101E+03 -.676E+02 -.669E+02 -.149E+02 0.117E+02 0.130E+02 0.512E-03 0.100E-02 -.121E-02
-.599E+01 -.417E+01 0.102E+02 0.434E+01 0.727E+01 -.892E+01 0.172E+01 -.311E+01 -.141E+01 0.683E-04 0.400E-04 -.121E-02
-.336E+01 -.609E+01 0.102E+02 0.685E+01 0.752E+01 -.908E+01 -.357E+01 -.144E+01 -.127E+01 -.397E-03 0.402E-03 0.130E-02
0.607E+01 0.631E+01 -.140E+02 -.762E+01 -.952E+01 0.126E+02 0.162E+01 0.317E+01 0.144E+01 -.482E-04 0.843E-03 -.480E-03
-.149E+01 0.101E+02 -.145E+02 0.328E+00 -.141E+02 0.137E+02 0.143E+01 0.402E+01 0.986E+00 0.101E-02 0.574E-03 -.231E-03
-.396E+00 0.114E+02 -.188E+02 0.343E+00 -.153E+02 0.183E+02 0.198E+00 0.383E+01 0.493E+00 -.581E-03 -.636E-04 0.170E-03
0.234E+00 0.970E-01 0.152E+02 0.335E+01 0.133E+01 -.141E+02 -.368E+01 -.151E+01 -.132E+01 0.638E-03 -.467E-03 0.113E-02
0.461E+01 -.589E+01 -.111E+02 -.368E+01 0.927E+01 0.103E+02 -.101E+01 -.333E+01 0.940E+00 -.182E-02 -.321E-03 -.600E-03
-.523E+01 -.569E+01 0.136E+02 0.844E+01 0.744E+01 -.123E+02 -.325E+01 -.174E+01 -.132E+01 0.677E-04 0.393E-04 0.166E-02
-.122E+02 0.592E+01 -.179E+02 0.115E+02 -.882E+01 0.173E+02 0.879E+00 0.316E+01 0.639E+00 -.278E-03 0.658E-03 -.614E-03
0.476E+01 0.389E+02 -.513E+01 -.513E+01 -.441E+02 0.671E+01 0.495E+00 0.510E+01 -.159E+01 0.248E-03 0.307E-03 -.253E-03
0.451E+02 -.559E+01 -.650E+01 -.501E+02 0.580E+01 0.789E+01 0.508E+01 -.415E+00 -.144E+01 0.627E-05 0.126E-03 0.450E-03
0.540E+01 -.441E+02 0.309E+01 -.552E+01 0.493E+02 -.429E+01 0.293E+00 -.519E+01 0.121E+01 0.544E-04 0.704E-05 -.373E-04
0.952E+01 -.390E+02 0.805E+01 -.102E+02 0.439E+02 -.990E+01 0.788E+00 -.488E+01 0.192E+01 0.208E-03 -.292E-04 -.631E-04
0.184E+02 -.353E+02 0.135E+02 -.198E+02 0.399E+02 -.158E+02 0.147E+01 -.460E+01 0.233E+01 -.392E-04 -.349E-04 0.183E-03
0.442E+02 -.640E+01 -.578E+01 -.492E+02 0.670E+01 0.744E+01 0.499E+01 -.467E+00 -.168E+01 0.324E-03 -.588E-04 0.207E-03
-.814E+01 0.403E+02 0.100E+02 0.877E+01 -.454E+02 -.118E+02 -.735E+00 0.502E+01 0.180E+01 -.408E-03 -.566E-03 -.556E-03
0.450E+02 -.184E+01 -.284E+01 -.502E+02 0.176E+01 0.397E+01 0.518E+01 -.823E-01 -.116E+01 0.473E-03 0.350E-04 0.294E-03
0.129E+02 -.350E+02 0.900E+01 -.138E+02 0.397E+02 -.110E+02 0.957E+00 -.486E+01 0.207E+01 0.999E-04 0.907E-04 -.795E-04
-.179E+02 -.176E+01 0.370E+02 0.209E+02 0.154E+01 -.414E+02 -.299E+01 0.138E+00 0.442E+01 -.697E-04 -.143E-04 -.847E-04
0.228E+00 0.132E+02 0.347E+02 -.373E+00 -.161E+02 -.391E+02 0.174E+00 0.296E+01 0.448E+01 -.353E-04 0.607E-04 0.323E-03
-.128E+02 0.357E+01 -.375E+02 0.157E+02 -.376E+01 0.419E+02 -.295E+01 0.170E+00 -.448E+01 -.111E-03 0.334E-03 -.120E-03
-.171E+02 -.553E+01 -.354E+02 0.201E+02 0.637E+01 0.394E+02 -.309E+01 -.913E+00 -.418E+01 0.158E-03 0.564E-04 -.259E-03
-.176E+02 -.118E+02 -.339E+02 0.208E+02 0.135E+02 0.378E+02 -.318E+01 -.182E+01 -.393E+01 -.307E-03 0.666E-04 -.816E-04
0.331E+01 0.159E+02 0.361E+02 -.372E+01 -.188E+02 -.404E+02 0.451E+00 0.293E+01 0.438E+01 0.670E-04 -.817E-04 0.471E-03
0.173E+02 0.209E+01 -.348E+02 -.204E+02 -.286E+01 0.391E+02 0.312E+01 0.837E+00 -.435E+01 -.748E-03 -.386E-04 0.199E-03
-.248E+01 0.130E+02 0.389E+02 0.289E+01 -.160E+02 -.434E+02 -.363E+00 0.293E+01 0.455E+01 -.294E-04 0.275E-03 0.780E-03
-.182E+02 -.671E+01 -.362E+02 0.212E+02 0.784E+01 0.402E+02 -.312E+01 -.121E+01 -.416E+01 -.133E-03 0.144E-03 -.403E-03
-----------------------------------------------------------------------------------------------
-.465E+00 0.123E+02 -.828E+01 -.139E-11 -.481E-12 0.774E-12 0.537E+00 -.123E+02 0.819E+01 0.428E-02 0.460E-03 0.434E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43664 1.29872 0.10738 0.027014 -0.014827 -0.016840
4.06653 1.02340 5.50219 -0.057906 -0.059984 -0.033206
1.11626 3.87423 1.84247 0.008926 -0.130827 -0.011471
3.60406 3.47844 3.64318 -0.031390 -0.064227 0.024074
1.66204 1.32793 7.43482 0.009755 -0.063781 0.026521
3.90122 0.79648 13.02591 0.072550 -0.114373 -0.119502
0.99118 3.89878 9.17055 -0.081529 -0.052269 -0.037648
3.42343 3.46490 11.04884 -0.137335 -0.021982 0.032533
1.58211 6.34380 -0.04359 0.167438 0.006780 -0.128987
4.09022 6.02507 5.35052 0.006696 0.035353 0.009724
0.98040 8.74207 1.85836 -0.047084 -0.020209 0.077033
3.47313 8.40677 3.53109 0.020631 -0.035637 0.044292
1.40088 6.39153 7.27907 -0.006743 0.124438 0.022968
4.00936 5.90754 12.80187 -0.013522 -0.037310 -0.039837
0.89865 8.76774 9.19042 -0.023017 -0.084976 -0.054415
3.42248 8.31011 10.95913 0.001577 -0.046740 0.008572
1.38086 11.23289 0.04815 -0.015541 0.145192 -0.004184
4.07179 10.85661 5.41354 0.077995 0.054007 -0.039841
0.81246 13.64441 1.98257 0.000262 0.130201 -0.080706
3.43449 13.27474 3.63251 -0.152821 -0.030902 -0.014635
1.42589 11.28203 7.40953 -0.064486 0.124763 -0.015578
4.00519 10.76306 12.78681 -0.000572 0.186672 0.023880
1.13941 13.72046 9.36315 0.055652 0.021075 -0.199469
3.63843 13.14279 11.04093 -0.048206 0.009791 -0.059454
6.41869 1.37585 0.11867 0.079752 0.012832 -0.000050
8.87869 1.05104 5.53062 0.045067 0.034178 0.049342
6.03083 3.96770 1.76878 -0.062826 0.023649 -0.031388
8.43940 3.50612 3.68799 -0.001947 -0.048794 0.101455
6.48552 1.46358 7.37269 -0.036194 0.015968 0.125197
8.77174 0.83010 12.96470 0.085605 0.002180 0.070324
5.88018 3.99988 9.14787 -0.061388 -0.016948 0.014816
8.29017 3.53679 11.05613 -0.066735 0.055925 0.011054
6.41160 6.42257 14.56635 0.035174 0.002843 0.001849
8.96747 5.91964 5.54460 0.015053 -0.021545 -0.079037
5.83227 8.79910 1.68257 -0.012226 -0.033441 -0.025236
8.40243 8.35822 3.68598 0.056793 -0.135679 -0.149787
6.44044 6.39482 7.21671 -0.018361 0.038294 -0.031024
8.94703 5.92934 12.88763 -0.002733 -0.098118 -0.087329
5.90731 8.76908 9.14080 -0.071441 -0.022781 0.059399
8.32114 8.31436 11.02003 0.033263 -0.037217 -0.108587
6.41946 11.27893 -0.02393 -0.108667 0.035276 0.073050
8.86522 10.82042 5.53795 0.009301 0.049557 0.048812
5.81428 13.70878 1.88054 0.097005 -0.021062 -0.053242
8.20746 13.29675 3.76964 -0.151927 0.068921 0.002347
6.46162 11.22607 7.34925 -0.060579 0.081657 0.046053
8.79642 10.74773 12.82652 0.105076 0.051242 0.019842
5.97477 13.70334 9.18057 0.155497 -0.030441 0.001542
8.45319 13.17789 11.02615 -0.126594 0.078420 -0.045988
11.24486 1.36233 0.06637 -0.053968 0.037826 -0.046390
13.69716 0.91974 5.53363 0.070211 -0.118715 0.001365
10.94557 3.85989 1.85052 -0.148937 -0.066353 -0.096994
13.37883 3.41229 3.70920 0.045985 -0.046153 0.152016
11.34318 1.53709 7.37501 0.062734 -0.038554 0.093031
13.67611 0.87201 12.99715 0.122486 0.013389 -0.050305
10.79098 4.01774 9.22561 -0.148100 -0.023268 0.031701
13.23148 3.57767 11.06690 -0.004899 0.012271 -0.049237
11.38173 6.35665 0.03323 0.135503 -0.019647 -0.084371
13.72220 5.86045 5.54109 0.038882 0.028209 -0.043549
10.82944 8.82551 1.85410 -0.135377 0.156417 0.003720
13.24469 8.31619 3.69973 0.119950 -0.025954 -0.120440
11.32745 6.42199 7.35994 0.037831 -0.061143 0.061037
13.82718 5.95753 12.90203 0.023094 0.060271 -0.004702
10.77785 8.83670 9.19538 -0.135066 0.004067 0.094476
13.19890 8.39624 11.08094 0.024541 0.047973 0.000272
11.14364 11.28770 -0.01123 -0.137674 0.021220 0.063292
13.71370 10.76726 5.56663 0.091212 0.065668 0.033019
10.54695 13.66696 1.85157 -0.071578 -0.037102 -0.155820
12.99364 13.22519 3.75157 -0.078844 0.010401 -0.051722
11.29293 11.25677 7.37372 -0.104224 -0.015731 0.073315
13.74700 10.86419 12.80379 0.181525 0.014548 0.071018
10.89163 13.73133 9.17038 0.098957 0.068208 -0.006752
13.40553 13.27160 11.02873 -0.115815 -0.135115 -0.006292
1.06517 0.42372 1.42090 0.019967 -0.154325 -0.001451
3.86731 1.98088 4.21302 0.090706 0.093880 -0.058054
1.33680 2.84190 0.59739 -0.022983 0.061100 0.070767
3.81842 4.47714 4.91123 -0.014822 0.008170 -0.050662
4.52126 3.75279 2.32863 -0.000317 0.048924 -0.029076
2.07877 3.56181 3.10913 -0.054967 0.010618 0.034493
3.16776 1.45961 6.78663 -0.034525 -0.043286 0.006544
1.75425 0.38409 8.78548 -0.036580 -0.109602 -0.086268
1.21659 2.78721 7.99976 0.000779 -0.014001 0.031843
3.77390 4.36540 12.36019 -0.072348 -0.060055 -0.092670
4.42730 3.63477 9.77423 0.098311 0.078881 -0.037353
1.94943 3.85562 10.47128 0.104723 -0.024227 0.037281
2.93425 0.87667 -0.38155 -0.056489 0.045739 0.039624
0.48692 1.10535 13.51332 -0.113486 0.025492 -0.027560
1.40080 5.33022 1.20362 0.045924 -0.019020 0.057727
3.89758 6.89453 3.96854 -0.063782 0.078545 0.073330
1.23484 7.79623 0.56897 -0.020484 0.168962 0.087445
3.75208 9.35628 4.83718 -0.050954 -0.042588 0.049839
4.25617 8.85359 2.16594 -0.015773 0.079229 0.081019
1.89230 8.40947 3.16708 -0.032955 0.009877 -0.092385
0.56151 5.94364 5.96005 -0.069472 0.061328 -0.078206
1.25503 5.32506 8.48451 -0.028378 -0.007297 -0.055239
3.74473 6.80402 11.47421 0.025535 0.045056 0.058576
0.79487 7.77107 7.91781 -0.069016 0.085280 0.056392
3.57244 9.27220 12.27836 0.005114 -0.071696 -0.059924
4.37121 8.69017 9.68340 0.067908 0.020622 0.024694
1.91096 8.30550 10.37474 0.000635 -0.002797 0.054466
3.10332 6.31355 14.09353 -0.020813 -0.020532 0.065680
0.63869 6.04407 13.40129 0.053712 0.032200 -0.013059
1.31229 10.23159 1.32184 0.012983 0.003623 0.088847
3.93045 11.79461 4.07463 -0.037073 -0.011111 0.054343
0.85234 12.65510 0.69357 -0.076908 -0.018454 0.019238
3.69349 14.26004 4.92008 -0.017714 0.067865 -0.013944
4.23731 13.65746 2.27600 -0.004559 0.008582 0.047210
1.85399 13.28145 3.19561 0.068795 0.028329 0.005757
0.51306 10.92942 6.10276 -0.035321 -0.003746 -0.045902
1.38811 10.18991 8.60117 0.015366 -0.078177 0.077255
4.05469 11.61435 11.37323 -0.011521 -0.075803 0.077360
0.94685 12.67210 8.14138 -0.073842 0.000188 0.004958
3.95769 13.99391 12.39811 0.020294 0.175728 0.113138
4.44950 13.67389 9.73665 -0.061117 -0.054950 0.006850
2.05897 13.20968 10.61388 0.099693 0.004730 -0.001673
0.51232 10.73164 13.48356 -0.187870 -0.044150 -0.047546
6.09252 0.52414 1.46073 -0.024942 -0.021647 -0.117578
8.55247 1.97044 4.22502 0.062931 0.106724 -0.010603
6.40701 2.94017 0.56461 -0.057439 -0.028420 0.033542
8.67878 4.41168 5.01887 0.029806 -0.024429 -0.074455
9.43212 3.78394 2.43822 0.086444 0.018211 -0.063392
6.96616 3.81837 3.08543 -0.021154 -0.072904 0.077103
8.01995 1.39517 6.86497 -0.055421 0.008653 -0.008763
5.59582 1.07892 6.05584 0.028833 -0.021756 0.109524
6.25706 0.47508 8.64601 0.096370 0.150040 -0.119127
6.23753 2.95158 7.95857 -0.054589 -0.059644 -0.047293
8.68818 4.40950 12.37728 -0.037532 -0.041829 -0.036043
9.33784 3.60871 9.81045 0.122407 0.084020 -0.036780
6.89116 4.08173 10.40558 0.024963 0.031416 0.007147
7.89338 0.92973 -0.38636 -0.052442 0.086790 -0.023660
5.39158 1.15894 13.59155 -0.020363 0.027655 -0.002752
6.14086 5.45128 1.11867 0.090573 -0.027806 0.026935
8.85882 6.89711 4.26274 0.064094 -0.031241 0.009149
5.99538 7.92038 0.30431 0.007267 0.081114 0.101820
8.51079 9.34530 4.97723 0.026148 0.028309 0.098853
9.30022 8.83405 2.40629 -0.037987 -0.061197 0.086052
8.02442 6.24235 6.84939 -0.004450 0.000564 -0.085838
5.67237 6.12823 5.80562 -0.089358 0.041114 -0.072902
5.87374 5.43959 8.40097 0.066600 0.048213 -0.029921
8.75053 6.84690 11.55597 0.019121 -0.079405 0.058133
6.14334 7.88866 7.79021 0.044818 0.046823 0.014038
8.37198 9.26006 12.34406 0.020395 0.020022 0.008286
9.25548 8.75958 9.76483 0.060891 -0.041419 -0.028716
6.81524 8.30579 10.40804 -0.061344 -0.022204 -0.041717
7.97697 6.35144 14.12714 -0.037891 0.006680 0.009631
5.56394 6.01512 13.24880 0.053383 0.048023 0.042345
6.30069 10.30973 1.27994 0.040753 0.017912 -0.011516
8.57950 11.80770 4.27989 0.002206 -0.064672 0.089886
6.06558 12.77268 0.55755 0.036391 -0.071905 0.054533
8.54335 14.26242 5.03998 -0.098809 -0.020199 -0.021268
9.04922 13.70811 2.45413 -0.011100 0.050518 0.072417
6.65636 13.32423 3.23266 0.057070 0.036165 0.040019
8.01061 11.17629 6.88146 0.102525 -0.022298 -0.097089
5.60534 10.83122 6.01718 -0.062072 -0.037259 -0.030420
6.21156 10.28849 8.65337 -0.025682 0.007917 0.062624
8.69573 11.63781 11.46128 0.024793 -0.119617 0.065191
6.11211 12.72560 7.88706 0.076579 0.036185 -0.000706
8.75571 14.02506 12.37899 -0.024985 0.033535 0.047012
9.39292 13.63224 9.78280 0.010227 -0.072325 -0.021989
6.92719 13.36030 10.46122 0.081066 -0.045310 -0.033285
7.90876 11.30502 14.06978 0.012183 -0.029512 -0.014343
5.49491 10.75631 13.46321 0.061311 -0.033820 0.096535
10.90561 0.44733 1.36465 -0.011380 -0.060731 -0.090528
13.75459 1.93560 4.25769 -0.020750 0.025552 -0.059052
11.13623 2.90695 0.54522 -0.060038 0.008945 0.038042
13.40174 4.35817 5.03456 0.021563 -0.045445 -0.119775
14.34593 3.84827 2.47446 0.011645 -0.015422 -0.078821
11.88469 3.42171 3.08989 -0.103070 0.024766 -0.022761
12.86862 1.45092 6.83142 -0.054572 0.026033 -0.020342
10.40927 1.23885 6.06520 -0.026526 -0.070627 -0.015627
11.12135 0.52458 8.64316 0.024527 0.017013 -0.117840
11.15835 3.02172 7.99867 -0.060027 -0.018769 -0.042883
13.59272 4.43104 12.40825 -0.022643 -0.078768 -0.135906
14.22197 3.75731 9.78257 -0.018078 -0.000332 0.011422
11.77493 4.05058 10.50720 0.001770 0.019123 -0.002045
12.76919 1.02021 -0.38243 -0.041317 0.090113 0.002915
10.30451 1.14784 13.47042 -0.062901 -0.021503 -0.074602
11.23150 5.36138 1.30971 0.065136 0.006690 0.007507
13.46827 6.80741 4.24081 -0.080239 -0.019441 0.073300
10.99620 7.82409 0.59272 0.061955 -0.019998 -0.020665
13.50053 9.27018 4.98698 0.014263 0.059010 0.073872
14.17800 8.65726 2.40311 0.011118 -0.054925 0.032065
11.73000 8.45798 3.14899 -0.041014 -0.003761 0.053788
12.88172 6.23470 6.90042 -0.038492 -0.007470 -0.028282
10.50784 6.04423 6.02049 -0.077231 -0.043114 0.011748
10.81902 5.50921 8.59804 0.093269 0.062966 0.024065
13.56948 6.90133 11.59730 0.054615 0.017812 0.082921
11.03885 7.93840 7.86210 0.028077 0.088581 -0.027447
13.25397 9.36731 12.38721 -0.017839 0.109400 0.048308
14.16998 8.90589 9.88724 -0.048411 -0.013741 0.046439
11.70736 8.39477 10.45035 -0.109835 0.009921 -0.032144
12.91154 6.33931 14.19279 -0.100185 -0.005615 0.042507
10.45760 5.99236 13.47456 0.007219 0.031528 0.031453
11.19606 10.29372 1.27586 -0.026930 -0.018204 0.015700
13.39382 11.76592 4.32884 -0.018248 -0.074194 0.085878
10.51458 12.69910 0.54629 -0.093412 0.006479 0.056043
12.97573 14.27949 4.97713 -0.087980 0.010119 0.032465
14.04469 13.63190 2.59032 0.014292 0.026852 0.033732
11.53842 13.15092 3.03015 -0.010416 0.004355 -0.012835
12.82333 11.07454 6.88975 0.129446 -0.077624 -0.035920
10.40875 10.89148 6.05214 -0.056798 0.031582 -0.003818
11.02573 10.36262 8.70538 -0.005318 0.057005 -0.037400
13.79547 11.72694 11.38663 -0.012618 0.026215 0.067330
11.04320 12.78689 7.85754 0.028890 0.074912 0.000050
13.55614 14.05590 12.44700 -0.051198 0.105026 0.108036
14.37512 13.99356 9.94622 0.007618 -0.057411 0.027858
11.90231 13.34949 10.40016 0.024771 0.031663 -0.068658
10.30645 10.71924 13.43100 -0.015366 -0.029656 0.008758
0.65482 0.51358 6.11265 0.070245 -0.014230 -0.090484
3.17452 1.75588 11.63922 -0.088232 -0.006581 -0.186166
3.11878 6.73758 6.75594 0.074397 -0.034532 0.059031
3.07684 11.63046 6.75226 0.267608 0.085804 0.242497
2.98991 11.65717 14.05019 0.143146 -0.068712 0.075436
7.97846 1.83650 11.63806 -0.094415 -0.083536 -0.242778
6.73853 7.99065 3.05341 -0.081863 0.052654 0.149717
12.98857 1.84064 11.58365 -0.033156 0.004611 -0.003666
12.77283 11.75124 14.08896 0.211668 0.261209 0.067173
0.55402 14.19371 6.44384 0.126326 -0.042478 -0.012880
2.11499 1.84725 11.95282 0.063859 -0.196948 -0.050385
3.05388 7.80935 6.49668 0.173237 0.023078 0.008591
2.89752 12.64031 6.34013 0.138337 0.043373 0.067754
2.66226 12.58672 13.55655 0.088289 0.033900 -0.030423
6.93727 1.94119 12.00091 0.041233 -0.159934 -0.016058
6.90275 6.96977 2.66985 -0.107599 -0.059763 0.057170
11.91060 1.85785 11.83767 0.037232 -0.168542 -0.025441
12.55247 12.74099 13.64803 0.124671 -0.139356 0.083541
1.27975 0.49153 5.20542 -0.004386 -0.081814 0.042884
3.14852 1.13489 10.72756 0.028944 0.013023 0.092614
3.73221 6.69692 7.67043 0.003216 -0.023545 -0.035353
3.73078 11.80884 7.62661 -0.070059 -0.067067 -0.139959
3.64933 12.01439 0.13122 0.001331 -0.076112 -0.067321
7.89384 1.21594 10.72655 0.042046 0.055802 0.112428
6.09573 7.84331 3.93247 -0.005471 0.063913 -0.043066
13.06429 1.23641 10.66824 0.042327 -0.017418 -0.006429
13.42101 11.98461 0.22718 -0.121981 -0.082502 -0.180528
-----------------------------------------------------------------------------------
total drift: 0.076365 -0.040945 -0.077382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.2118117149 eV
energy without entropy= -1773.4097545553 energy(sigma->0) = -1773.27779266
d Force = 0.7272674E-01[ 0.272E-01, 0.118E+00] d Energy = 0.7278925E-01-0.625E-04
d Force = 0.1116094E+02[ 0.115E+02, 0.109E+02] d Ewald = 0.1116126E+02-0.325E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.072789 1 .order -0.072727 -0.118217 -0.027236
(g-gl).g = 0.254E+00 g.g = 0.257E+00 gl.gl = 0.268E+00
g(Force) = 0.257E+00 g(Stress)= 0.000E+00 ortho = 0.778E-03
gamma = 0.94727
trial = 0.45779
opt step = 0.59484 (harmonic = 0.59484) maximal distance =0.02139380
next E = -1773.215826 (d E = -0.07680)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4318915E-02 (-0.4948594E+00)
number of electron 1151.9999844 magnetization
augmentation part 79.2572645 magnetization
free energy = -0.177320748469E+04 energy without entropy= -0.177340344507E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.9545574E-02 (-0.1067327E-01)
number of electron 1151.9999844 magnetization
augmentation part 79.2589335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8301
0.8301
free energy = -0.177321703026E+04 energy without entropy= -0.177341209308E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6573785E-03 (-0.2287635E-03)
number of electron 1151.9999844 magnetization
augmentation part 79.2582915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
1.0465 1.4769
free energy = -0.177321637289E+04 energy without entropy= -0.177341071658E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2964267E-03 (-0.2653295E-03)
number of electron 1151.9999844 magnetization
augmentation part 79.2577735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
2.1092 0.9704 0.4833
free energy = -0.177321607646E+04 energy without entropy= -0.177341003442E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1120870E-03 (-0.1687637E-03)
number of electron 1151.9999844 magnetization
augmentation part 79.2577024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
2.1588 0.8238 0.7153 0.4527
free energy = -0.177321596437E+04 energy without entropy= -0.177340868854E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.9850817E-05 (-0.1907425E-04)
number of electron 1151.9999844 magnetization
augmentation part 79.2578446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0086
2.2374 0.7923 0.7923 0.7673 0.4537
free energy = -0.177321595452E+04 energy without entropy= -0.177340838997E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1193992E-04 (-0.6054649E-05)
number of electron 1151.9999844 magnetization
augmentation part 79.2577740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.3661 1.1729 1.1729 0.7064 0.7064 0.4618
free energy = -0.177321594258E+04 energy without entropy= -0.177340804989E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1333786E-04 (-0.1293177E-05)
number of electron 1151.9999844 magnetization
augmentation part 79.2578083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
2.4728 1.4835 1.2322 0.7787 0.7787 0.4666 0.6710
free energy = -0.177321592924E+04 energy without entropy= -0.177340745081E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.6436821E-05 (-0.2799642E-05)
number of electron 1151.9999844 magnetization
augmentation part 79.2578083 magnetization
free energy = -0.177321592281E+04 energy without entropy= -0.177340686791E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7282 2 -87.8106 3 -87.6884 4 -87.6773 5 -87.3098
6 -87.4428 7 -87.4593 8 -87.1625 9 -87.6440 10 -87.2902
11 -87.6493 12 -87.6936 13 -87.0105 14 -87.5708 15 -87.4960
16 -87.7232 17 -87.2642 18 -87.3951 19 -87.7236 20 -87.8162
21 -87.1741 22 -87.3486 23 -87.6823 24 -87.7331 25 -87.7050
26 -87.7397 27 -87.7366 28 -87.7033 29 -87.7474 30 -87.3014
31 -87.6178 32 -87.1241 33 -87.6313 34 -87.6127 35 -87.2424
36 -87.1713 37 -87.7166 38 -87.6243 39 -87.7488 40 -87.6775
41 -87.7636 42 -87.7148 43 -87.7866 44 -87.7331 45 -87.7481
46 -87.6803 47 -87.8105 48 -87.7338 49 -87.6660 50 -87.0981
51 -87.6493 52 -87.5783 53 -87.6998 54 -87.3821 55 -87.5199
56 -87.1683 57 -87.6806 58 -87.5696 59 -87.5631 60 -87.6498
61 -87.6081 62 -87.6245 63 -87.6723 64 -87.6322 65 -87.1580
66 -87.6628 67 -87.5985 68 -87.6102 69 -87.6708 70 -87.3408
71 -87.8174 72 -87.7663 73 -73.5489 74 -73.5962 75 -73.5637
76 -73.5477 77 -73.5795 78 -73.5175 79 -73.4980 80 -73.4871
81 -73.4646 82 -73.4663 83 -73.5112 84 -73.2903 85 -73.5632
86 -73.6490 87 -73.5851 88 -73.4692 89 -73.5433 90 -73.6694
91 -73.5101 92 -73.5667 93 -73.3543 94 -73.3311 95 -73.5173
96 -73.2124 97 -73.6063 98 -73.5947 99 -73.4876 100 -73.5560
101 -73.5101 102 -73.5633 103 -73.4889 104 -73.5073 105 -73.7743
106 -73.6166 107 -73.7217 108 -73.5000 109 -73.4644 110 -73.4657
111 -73.4374 112 -73.6186 113 -73.7244 114 -73.7208 115 -73.4846
116 -73.5804 117 -73.5946 118 -73.6424 119 -73.5690 120 -73.5597
121 -73.5921 122 -73.5435 123 -73.7054 124 -73.6811 125 -73.5822
126 -73.4114 127 -73.4230 128 -73.3031 129 -73.4344 130 -73.6968
131 -73.6458 132 -73.3908 133 -73.4425 134 -73.5574 135 -73.4414
136 -73.6836 137 -73.4552 138 -73.5905 139 -73.5414 140 -73.5997
141 -73.5947 142 -73.5305 143 -73.5991 144 -73.5743 145 -73.5060
146 -73.5271 147 -73.6167 148 -73.7060 149 -73.6414 150 -73.5321
151 -73.6518 152 -73.6201 153 -73.5653 154 -73.6284 155 -73.6081
156 -73.7037 157 -73.4657 158 -73.6834 159 -73.7064 160 -73.6072
161 -73.5174 162 -73.5884 163 -73.3777 164 -73.5285 165 -73.4118
166 -73.5611 167 -73.5119 168 -73.3849 169 -73.5931 170 -73.6085
171 -73.5335 172 -73.4869 173 -73.4041 174 -73.3525 175 -73.5383
176 -73.5732 177 -73.5809 178 -73.4956 179 -73.5387 180 -73.5971
181 -73.5781 182 -73.5319 183 -73.5690 184 -73.5203 185 -73.5214
186 -73.5917 187 -73.5980 188 -73.5477 189 -73.4845 190 -73.5597
191 -73.5415 192 -73.5428 193 -73.4650 194 -73.5855 195 -73.4171
196 -73.3410 197 -73.5558 198 -73.5995 199 -73.5582 200 -73.6236
201 -73.5495 202 -73.5651 203 -73.6185 204 -73.5822 205 -73.6817
206 -73.7445 207 -73.4957 208 -50.8190 209 -50.9115 210 -50.8669
211 -50.8927 212 -50.9352 213 -50.8812 214 -50.7719 215 -50.9706
216 -50.8000 217 -35.0271 218 -35.1098 219 -35.0634 220 -35.2132
221 -35.2209 222 -35.1063 223 -35.0305 224 -35.1338 225 -34.9953
226 -35.0169 227 -35.0297 228 -35.0160 229 -35.0566 230 -35.0228
231 -35.0077 232 -34.9910 233 -35.1064 234 -34.9056
E-fermi : 0.2791 XC(G=0): -8.4360 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2220 2.00000
2 -19.0690 2.00000
3 -19.0540 2.00000
4 -19.0155 2.00000
5 -19.0067 2.00000
6 -18.9765 2.00000
7 -18.9583 2.00000
8 -18.9095 2.00000
9 -18.8766 2.00000
10 -18.8659 2.00000
11 -18.8597 2.00000
12 -18.8456 2.00000
13 -18.8164 2.00000
14 -18.8054 2.00000
15 -18.8021 2.00000
16 -18.7543 2.00000
17 -18.7272 2.00000
18 -18.7132 2.00000
19 -18.7086 2.00000
20 -18.6867 2.00000
21 -18.6606 2.00000
22 -18.6433 2.00000
23 -18.6360 2.00000
24 -18.5931 2.00000
25 -18.5883 2.00000
26 -18.5639 2.00000
27 -18.5288 2.00000
28 -18.4846 2.00000
29 -18.4475 2.00000
30 -18.4293 2.00000
31 -18.4124 2.00000
32 -18.3684 2.00000
33 -18.3537 2.00000
34 -18.3223 2.00000
35 -18.3074 2.00000
36 -18.2653 2.00000
37 -18.2517 2.00000
38 -18.2275 2.00000
39 -18.1981 2.00000
40 -18.1334 2.00000
41 -18.1167 2.00000
42 -18.1054 2.00000
43 -18.0542 2.00000
44 -18.0355 2.00000
45 -17.9939 2.00000
46 -17.9696 2.00000
47 -17.9366 2.00000
48 -17.9112 2.00000
49 -17.8957 2.00000
50 -17.8781 2.00000
51 -17.8520 2.00000
52 -17.8351 2.00000
53 -17.8061 2.00000
54 -17.7935 2.00000
55 -17.7819 2.00000
56 -17.7617 2.00000
57 -17.7502 2.00000
58 -17.7279 2.00000
59 -17.7228 2.00000
60 -17.7056 2.00000
61 -17.6928 2.00000
62 -17.6604 2.00000
63 -17.6401 2.00000
64 -17.6260 2.00000
65 -17.6134 2.00000
66 -17.5925 2.00000
67 -17.5487 2.00000
68 -17.4887 2.00000
69 -17.4667 2.00000
70 -17.4517 2.00000
71 -17.4185 2.00000
72 -17.3991 2.00000
73 -17.3939 2.00000
74 -17.3653 2.00000
75 -17.3594 2.00000
76 -17.3522 2.00000
77 -17.3476 2.00000
78 -17.3425 2.00000
79 -17.3303 2.00000
80 -17.3214 2.00000
81 -17.3149 2.00000
82 -17.3106 2.00000
83 -17.3013 2.00000
84 -17.2917 2.00000
85 -17.2897 2.00000
86 -17.2856 2.00000
87 -17.2770 2.00000
88 -17.2711 2.00000
89 -17.2671 2.00000
90 -17.2662 2.00000
91 -17.2637 2.00000
92 -17.2553 2.00000
93 -17.2492 2.00000
94 -17.2484 2.00000
95 -17.2438 2.00000
96 -17.2396 2.00000
97 -17.2322 2.00000
98 -17.2305 2.00000
99 -17.2253 2.00000
100 -17.2211 2.00000
101 -17.2151 2.00000
102 -17.2059 2.00000
103 -17.2020 2.00000
104 -17.1970 2.00000
105 -17.1933 2.00000
106 -17.1921 2.00000
107 -17.1815 2.00000
108 -17.1780 2.00000
109 -17.1731 2.00000
110 -17.1729 2.00000
111 -17.1677 2.00000
112 -17.1675 2.00000
113 -17.1588 2.00000
114 -17.1530 2.00000
115 -17.1482 2.00000
116 -17.1409 2.00000
117 -17.1378 2.00000
118 -17.1346 2.00000
119 -17.1286 2.00000
120 -17.1219 2.00000
121 -17.1212 2.00000
122 -17.1170 2.00000
123 -17.1130 2.00000
124 -17.1101 2.00000
125 -17.0996 2.00000
126 -17.0967 2.00000
127 -17.0921 2.00000
128 -17.0898 2.00000
129 -17.0776 2.00000
130 -17.0755 2.00000
131 -17.0670 2.00000
132 -17.0592 2.00000
133 -17.0186 2.00000
134 -16.9471 2.00000
135 -16.9086 2.00000
136 -10.4975 2.00000
137 -10.4703 2.00000
138 -10.4559 2.00000
139 -10.4044 2.00000
140 -10.3664 2.00000
141 -10.3581 2.00000
142 -10.3139 2.00000
143 -10.3008 2.00000
144 -10.2952 2.00000
145 -9.1911 2.00000
146 -8.7615 2.00000
147 -8.7230 2.00000
148 -8.6736 2.00000
149 -8.6558 2.00000
150 -8.5471 2.00000
151 -8.5141 2.00000
152 -8.4121 2.00000
153 -8.3709 2.00000
154 -8.3241 2.00000
155 -8.3108 2.00000
156 -8.3022 2.00000
157 -8.2814 2.00000
158 -8.2141 2.00000
159 -8.1783 2.00000
160 -8.1522 2.00000
161 -8.1224 2.00000
162 -8.0957 2.00000
163 -8.0448 2.00000
164 -7.9424 2.00000
165 -7.8984 2.00000
166 -7.8847 2.00000
167 -7.8462 2.00000
168 -7.8381 2.00000
169 -7.8061 2.00000
170 -7.7301 2.00000
171 -7.7085 2.00000
172 -7.6606 2.00000
173 -7.6014 2.00000
174 -7.5471 2.00000
175 -7.4722 2.00000
176 -7.2656 2.00000
177 -7.2223 2.00000
178 -7.1960 2.00000
179 -7.1878 2.00000
180 -7.1375 2.00000
181 -7.1151 2.00000
182 -7.0875 2.00000
183 -7.0441 2.00000
184 -6.9568 2.00000
185 -6.9208 2.00000
186 -6.6529 2.00000
187 -6.6252 2.00000
188 -6.5971 2.00000
189 -6.5461 2.00000
190 -6.4890 2.00000
191 -6.4674 2.00000
192 -6.4491 2.00000
193 -6.4361 2.00000
194 -6.4095 2.00000
195 -6.3971 2.00000
196 -6.3601 2.00000
197 -6.2782 2.00000
198 -6.2648 2.00000
199 -6.2323 2.00000
200 -6.2001 2.00000
201 -6.1653 2.00000
202 -6.0909 2.00000
203 -6.0835 2.00000
204 -6.0533 2.00000
205 -6.0468 2.00000
206 -6.0146 2.00000
207 -5.9674 2.00000
208 -5.9285 2.00000
209 -5.9120 2.00000
210 -5.8821 2.00000
211 -5.7897 2.00000
212 -5.7630 2.00000
213 -5.7046 2.00000
214 -5.6989 2.00000
215 -5.6606 2.00000
216 -5.6099 2.00000
217 -5.4674 2.00000
218 -5.4563 2.00000
219 -5.4357 2.00000
220 -5.3852 2.00000
221 -5.3672 2.00000
222 -5.3559 2.00000
223 -5.3431 2.00000
224 -5.3379 2.00000
225 -5.3337 2.00000
226 -5.3114 2.00000
227 -5.3019 2.00000
228 -5.2785 2.00000
229 -5.2758 2.00000
230 -5.2575 2.00000
231 -5.2468 2.00000
232 -5.2391 2.00000
233 -5.2260 2.00000
234 -5.2155 2.00000
235 -5.2051 2.00000
236 -5.1975 2.00000
237 -5.1893 2.00000
238 -5.1824 2.00000
239 -5.1738 2.00000
240 -5.1525 2.00000
241 -5.1438 2.00000
242 -5.1373 2.00000
243 -5.1289 2.00000
244 -5.1270 2.00000
245 -5.1134 2.00000
246 -5.1093 2.00000
247 -5.1036 2.00000
248 -5.0962 2.00000
249 -5.0873 2.00000
250 -5.0801 2.00000
251 -5.0654 2.00000
252 -5.0620 2.00000
253 -5.0578 2.00000
254 -5.0541 2.00000
255 -5.0358 2.00000
256 -5.0337 2.00000
257 -5.0184 2.00000
258 -5.0147 2.00000
259 -4.9977 2.00000
260 -4.9964 2.00000
261 -4.9910 2.00000
262 -4.9639 2.00000
263 -4.9614 2.00000
264 -4.9587 2.00000
265 -4.9472 2.00000
266 -4.9344 2.00000
267 -4.9276 2.00000
268 -4.9092 2.00000
269 -4.9076 2.00000
270 -4.9036 2.00000
271 -4.8711 2.00000
272 -4.8573 2.00000
273 -4.8498 2.00000
274 -4.8369 2.00000
275 -4.8286 2.00000
276 -4.8170 2.00000
277 -4.7877 2.00000
278 -4.7633 2.00000
279 -4.7430 2.00000
280 -3.7160 2.00000
281 -3.6441 2.00000
282 -3.6046 2.00000
283 -3.5956 2.00000
284 -3.5735 2.00000
285 -3.5243 2.00000
286 -3.5084 2.00000
287 -3.4689 2.00000
288 -3.4638 2.00000
289 -3.4526 2.00000
290 -3.4099 2.00000
291 -3.3878 2.00000
292 -3.3623 2.00000
293 -3.3434 2.00000
294 -3.3257 2.00000
295 -3.2976 2.00000
296 -3.2833 2.00000
297 -3.2146 2.00000
298 -3.0580 2.00000
299 -3.0399 2.00000
300 -3.0328 2.00000
301 -3.0015 2.00000
302 -2.9935 2.00000
303 -2.9842 2.00000
304 -2.9760 2.00000
305 -2.9352 2.00000
306 -2.9280 2.00000
307 -2.9251 2.00000
308 -2.9184 2.00000
309 -2.9084 2.00000
310 -2.8967 2.00000
311 -2.8878 2.00000
312 -2.8840 2.00000
313 -2.8735 2.00000
314 -2.8683 2.00000
315 -2.8519 2.00000
316 -2.8480 2.00000
317 -2.8233 2.00000
318 -2.8090 2.00000
319 -2.7931 2.00000
320 -2.7846 2.00000
321 -2.7666 2.00000
322 -2.7450 2.00000
323 -2.7368 2.00000
324 -2.7254 2.00000
325 -2.7064 2.00000
326 -2.6952 2.00000
327 -2.6864 2.00000
328 -2.6609 2.00000
329 -2.6543 2.00000
330 -2.6326 2.00000
331 -2.6235 2.00000
332 -2.6149 2.00000
333 -2.5972 2.00000
334 -2.5877 2.00000
335 -2.5726 2.00000
336 -2.5592 2.00000
337 -2.5488 2.00000
338 -2.5380 2.00000
339 -2.5196 2.00000
340 -2.5134 2.00000
341 -2.5087 2.00000
342 -2.5013 2.00000
343 -2.4824 2.00000
344 -2.4767 2.00000
345 -2.4737 2.00000
346 -2.4538 2.00000
347 -2.4523 2.00000
348 -2.4402 2.00000
349 -2.4381 2.00000
350 -2.4138 2.00000
351 -2.3960 2.00000
352 -2.3923 2.00000
353 -2.3838 2.00000
354 -2.3820 2.00000
355 -2.3608 2.00000
356 -2.3492 2.00000
357 -2.3417 2.00000
358 -2.3405 2.00000
359 -2.3182 2.00000
360 -2.3127 2.00000
361 -2.2927 2.00000
362 -2.2770 2.00000
363 -2.2716 2.00000
364 -2.2565 2.00000
365 -2.2472 2.00000
366 -2.2302 2.00000
367 -2.2139 2.00000
368 -2.2038 2.00000
369 -2.1752 2.00000
370 -2.1727 2.00000
371 -2.1458 2.00000
372 -2.1420 2.00000
373 -2.1239 2.00000
374 -2.1221 2.00000
375 -2.1135 2.00000
376 -2.0976 2.00000
377 -2.0871 2.00000
378 -2.0802 2.00000
379 -2.0764 2.00000
380 -2.0620 2.00000
381 -2.0436 2.00000
382 -2.0406 2.00000
383 -2.0354 2.00000
384 -2.0317 2.00000
385 -2.0179 2.00000
386 -2.0059 2.00000
387 -2.0017 2.00000
388 -1.9917 2.00000
389 -1.9856 2.00000
390 -1.9809 2.00000
391 -1.9554 2.00000
392 -1.9475 2.00000
393 -1.9461 2.00000
394 -1.9334 2.00000
395 -1.9113 2.00000
396 -1.9048 2.00000
397 -1.8930 2.00000
398 -1.8825 2.00000
399 -1.8811 2.00000
400 -1.8682 2.00000
401 -1.8608 2.00000
402 -1.8511 2.00000
403 -1.8372 2.00000
404 -1.8309 2.00000
405 -1.8298 2.00000
406 -1.8132 2.00000
407 -1.8108 2.00000
408 -1.7959 2.00000
409 -1.7933 2.00000
410 -1.7816 2.00000
411 -1.7712 2.00000
412 -1.7665 2.00000
413 -1.7565 2.00000
414 -1.7341 2.00000
415 -1.7308 2.00000
416 -1.7183 2.00000
417 -1.7048 2.00000
418 -1.6973 2.00000
419 -1.6892 2.00000
420 -1.6836 2.00000
421 -1.6785 2.00000
422 -1.6649 2.00000
423 -1.6535 2.00000
424 -1.6484 2.00000
425 -1.6395 2.00000
426 -1.6316 2.00000
427 -1.6135 2.00000
428 -1.6105 2.00000
429 -1.5974 2.00000
430 -1.5886 2.00000
431 -1.5834 2.00000
432 -1.5721 2.00000
433 -1.5677 2.00000
434 -1.5657 2.00000
435 -1.5567 2.00000
436 -1.5412 2.00000
437 -1.5233 2.00000
438 -1.5133 2.00000
439 -1.5011 2.00000
440 -1.4854 2.00000
441 -1.4733 2.00000
442 -1.4703 2.00000
443 -1.4488 2.00000
444 -1.4306 2.00000
445 -1.4166 2.00000
446 -1.4049 2.00000
447 -1.4010 2.00000
448 -1.3763 2.00000
449 -1.3729 2.00000
450 -1.3646 2.00000
451 -1.3565 2.00000
452 -1.3491 2.00000
453 -1.3361 2.00000
454 -1.3333 2.00000
455 -1.3208 2.00000
456 -1.3093 2.00000
457 -1.3031 2.00000
458 -1.2943 2.00000
459 -1.2873 2.00000
460 -1.2758 2.00000
461 -1.2592 2.00000
462 -1.2490 2.00000
463 -1.2264 2.00000
464 -1.2175 2.00000
465 -1.2157 2.00000
466 -1.2076 2.00000
467 -1.2037 2.00000
468 -1.1918 2.00000
469 -1.1747 2.00000
470 -1.1674 2.00000
471 -1.1489 2.00000
472 -1.1293 2.00000
473 -1.1191 2.00000
474 -1.1021 2.00000
475 -1.0848 2.00000
476 -1.0827 2.00000
477 -1.0622 2.00000
478 -1.0537 2.00000
479 -1.0443 2.00000
480 -1.0137 2.00000
481 -1.0057 2.00000
482 -0.9981 2.00000
483 -0.9776 2.00000
484 -0.9621 2.00000
485 -0.9572 2.00000
486 -0.9378 2.00000
487 -0.9324 2.00000
488 -0.9249 2.00000
489 -0.9101 2.00000
490 -0.8989 2.00000
491 -0.8860 2.00000
492 -0.8785 2.00000
493 -0.8737 2.00000
494 -0.8679 2.00000
495 -0.8502 2.00000
496 -0.8352 2.00000
497 -0.8276 2.00000
498 -0.8125 2.00000
499 -0.8089 2.00000
500 -0.8037 2.00000
501 -0.8002 2.00000
502 -0.7823 2.00000
503 -0.7788 2.00000
504 -0.7623 2.00000
505 -0.7432 2.00000
506 -0.7415 2.00000
507 -0.7360 2.00000
508 -0.7282 2.00000
509 -0.7151 2.00000
510 -0.7119 2.00000
511 -0.7035 2.00000
512 -0.6916 2.00000
513 -0.6859 2.00000
514 -0.6783 2.00000
515 -0.6643 2.00000
516 -0.6599 2.00000
517 -0.6470 2.00000
518 -0.6262 2.00000
519 -0.6205 2.00000
520 -0.6079 2.00000
521 -0.5996 2.00000
522 -0.5903 2.00000
523 -0.5752 2.00000
524 -0.5705 2.00000
525 -0.5630 2.00000
526 -0.5606 2.00000
527 -0.5375 2.00000
528 -0.5286 2.00000
529 -0.5198 2.00000
530 -0.5129 2.00000
531 -0.4986 2.00000
532 -0.4866 2.00000
533 -0.4774 2.00000
534 -0.4404 2.00000
535 -0.4369 2.00001
536 -0.4265 2.00001
537 -0.4229 2.00001
538 -0.4214 2.00001
539 -0.4034 2.00002
540 -0.3920 2.00002
541 -0.3883 2.00003
542 -0.3675 2.00005
543 -0.3637 2.00005
544 -0.3477 2.00009
545 -0.3337 2.00013
546 -0.3237 2.00017
547 -0.3231 2.00018
548 -0.3010 2.00032
549 -0.2958 2.00037
550 -0.2909 2.00042
551 -0.2756 2.00063
552 -0.2639 2.00084
553 -0.2583 2.00096
554 -0.2416 2.00144
555 -0.2353 2.00167
556 -0.2185 2.00244
557 -0.2099 2.00296
558 -0.1796 2.00554
559 -0.1691 2.00681
560 -0.1338 2.01291
561 -0.1249 2.01498
562 -0.1040 2.02081
563 -0.1002 2.02203
564 -0.0822 2.02838
565 -0.0719 2.03248
566 -0.0357 2.04855
567 -0.0275 2.05233
568 0.0078 2.06650
569 0.0200 2.06952
570 0.0815 2.04766
571 0.0837 2.04507
572 0.0912 2.03530
573 0.1192 1.97962
574 0.1349 1.93389
575 0.1559 1.85378
576 0.1842 1.71102
577 5.6884 0.00000
578 6.6776 0.00000
579 6.7120 0.00000
580 6.7327 0.00000
581 6.7523 0.00000
582 6.8296 0.00000
583 6.8743 0.00000
584 7.3278 0.00000
585 7.3939 0.00000
586 7.4236 0.00000
587 7.4559 0.00000
588 7.4652 0.00000
589 7.4837 0.00000
590 7.5057 0.00000
591 7.5084 0.00000
592 7.5360 0.00000
593 7.5685 0.00000
594 7.6108 0.00000
595 7.6381 0.00000
596 7.9178 0.00000
597 7.9473 0.00000
598 7.9757 0.00000
599 8.0073 0.00000
600 8.0483 0.00000
601 8.0653 0.00000
602 8.0744 0.00000
603 8.1311 0.00000
604 8.1516 0.00000
605 8.1755 0.00000
606 8.2148 0.00000
607 8.2275 0.00000
608 8.2623 0.00000
609 8.3003 0.00000
610 8.3331 0.00000
611 8.3423 0.00000
612 8.3841 0.00000
613 8.4061 0.00000
614 8.4262 0.00000
615 8.4473 0.00000
616 8.4584 0.00000
617 8.4975 0.00000
618 8.5118 0.00000
619 8.5677 0.00000
620 8.5940 0.00000
621 8.6060 0.00000
622 8.6381 0.00000
623 8.6524 0.00000
624 8.6645 0.00000
625 8.6883 0.00000
626 8.7138 0.00000
627 8.7346 0.00000
628 8.7457 0.00000
629 8.7624 0.00000
630 8.7696 0.00000
631 8.7898 0.00000
632 8.8072 0.00000
633 8.8442 0.00000
634 8.8837 0.00000
635 8.9166 0.00000
636 8.9217 0.00000
637 8.9447 0.00000
638 8.9644 0.00000
639 8.9822 0.00000
640 9.0067 0.00000
641 9.0122 0.00000
642 9.0240 0.00000
643 9.0574 0.00000
644 9.0644 0.00000
645 9.0812 0.00000
646 9.0947 0.00000
647 9.1132 0.00000
648 9.1201 0.00000
649 9.1382 0.00000
650 9.1436 0.00000
651 9.1923 0.00000
652 9.2006 0.00000
653 9.2122 0.00000
654 9.2259 0.00000
655 9.2411 0.00000
656 9.2440 0.00000
657 9.2782 0.00000
658 9.2889 0.00000
659 9.3066 0.00000
660 9.3178 0.00000
661 9.3313 0.00000
662 9.3503 0.00000
663 9.3548 0.00000
664 9.3675 0.00000
665 9.3832 0.00000
666 9.3959 0.00000
667 9.4039 0.00000
668 9.4330 0.00000
669 9.4385 0.00000
670 9.4543 0.00000
671 9.4675 0.00000
672 9.4797 0.00000
673 9.5118 0.00000
674 9.5148 0.00000
675 9.5269 0.00000
676 9.5401 0.00000
677 9.5490 0.00000
678 9.5592 0.00000
679 9.5934 0.00000
680 9.6028 0.00000
681 9.6051 0.00000
682 9.6137 0.00000
683 9.6231 0.00000
684 9.6505 0.00000
685 9.6567 0.00000
686 9.6696 0.00000
687 9.6841 0.00000
688 9.7028 0.00000
689 9.7082 0.00000
690 9.7253 0.00000
691 9.7302 0.00000
692 9.7449 0.00000
693 9.7641 0.00000
694 9.7667 0.00000
695 9.7873 0.00000
696 9.8040 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.901 26.374 0.001 -0.002 -0.000 0.001 -0.004 -0.000
26.374 36.807 0.001 -0.003 -0.000 0.002 -0.005 -0.000
0.001 0.001 4.236 -0.000 0.000 7.897 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.897 -0.000
-0.000 -0.000 0.000 -0.000 4.235 0.000 -0.000 7.897
0.001 0.002 7.897 -0.001 0.000 14.735 -0.001 0.001
-0.004 -0.005 -0.001 7.897 -0.000 -0.001 14.735 -0.000
-0.000 -0.000 0.000 -0.000 7.897 0.001 -0.000 14.733
total augmentation occupancy for first ion, spin component: 1
13.156 -6.959 0.145 0.185 0.140 -0.056 -0.075 -0.055
-6.959 3.813 -0.097 -0.104 -0.091 0.034 0.042 0.033
0.145 -0.097 6.001 0.048 -0.281 -1.974 -0.016 0.109
0.185 -0.104 0.048 6.449 -0.108 -0.016 -2.154 0.038
0.140 -0.091 -0.281 -0.108 5.706 0.109 0.038 -1.861
-0.056 0.034 -1.974 -0.016 0.109 0.669 0.006 -0.041
-0.075 0.042 -0.016 -2.154 0.038 0.006 0.739 -0.014
-0.055 0.033 0.109 0.038 -1.861 -0.041 -0.014 0.626
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13846.32091-13491.25584-11126.50528 158.14433 351.08756 154.80889
Hartree 9388.08149 9506.31116 10041.49469 76.13780 167.40829 63.39479
E(xc) -5308.14501 -5307.53388 -5304.70199 0.14027 0.34040 0.17865
Local -12369.26487-12797.74399-15488.16172 -230.49914 -493.20477 -203.87824
n-local -1146.14999 -1146.43111 -1056.90908 2.30655 3.41683 1.45278
augment 587.55550 586.12950 566.28943 -0.47752 -1.72267 -0.96660
Kinetic 21252.74473 21204.52077 20836.28882 -4.58489 -41.07993 -22.24425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.8530780 -17.3573974 -103.5591262 1.1674001 -13.7542857 -7.2539589
in kB -6.4472553 -8.7066749 -51.9464770 0.5855816 -6.8993116 -3.6386712
external PRESSURE = -22.3668024 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.306E+00 -.172E+02 0.115E+02 -.191E+00 0.171E+02 -.106E+02 -.946E-01 0.696E-01 -.984E+00 0.767E-03 0.695E-02 0.454E-02
0.857E+01 -.316E+01 -.568E+01 -.899E+01 0.493E+01 0.602E+01 0.332E+00 -.189E+01 -.395E+00 0.109E-02 0.260E-02 -.313E-02
0.765E+01 0.103E+01 0.566E+01 -.701E+01 -.695E+00 -.506E+01 -.612E+00 -.523E+00 -.661E+00 -.213E-02 0.267E-02 0.112E-02
0.893E+01 -.448E+01 -.110E+02 -.964E+01 0.423E+01 0.107E+02 0.709E+00 0.175E+00 0.373E+00 -.258E-02 0.929E-03 -.329E-02
0.422E+02 -.536E+01 0.407E+02 -.441E+02 0.331E+01 -.432E+02 0.197E+01 0.197E+01 0.256E+01 0.613E-04 0.127E-02 -.310E-02
0.568E+01 -.510E+02 0.413E+02 -.813E+01 0.536E+02 -.444E+02 0.249E+01 -.271E+01 0.293E+01 -.773E-03 0.351E-02 0.100E-02
0.576E+01 0.158E+02 0.107E+02 -.488E+01 -.142E+02 -.959E+01 -.932E+00 -.165E+01 -.111E+01 0.110E-02 0.189E-02 0.191E-02
-.124E+02 0.521E+02 -.223E+02 0.106E+02 -.558E+02 0.235E+02 0.166E+01 0.370E+01 -.116E+01 -.191E-02 0.857E-03 0.230E-02
-.440E+01 0.853E+01 0.184E+01 0.329E+01 -.812E+01 -.188E+01 0.131E+01 -.376E+00 -.178E+00 -.311E-02 -.294E-02 0.363E-02
0.550E+02 0.368E+01 -.485E+02 -.564E+02 -.192E+01 0.509E+02 0.146E+01 -.166E+01 -.236E+01 -.188E-02 -.358E-02 -.389E-02
0.117E+02 0.313E+01 0.179E+01 -.110E+02 -.255E+01 -.167E+01 -.659E+00 -.659E+00 -.129E-01 -.303E-02 -.749E-02 0.671E-03
0.937E+01 -.623E+01 -.735E+01 -.998E+01 0.515E+01 0.653E+01 0.625E+00 0.104E+01 0.843E+00 -.404E-02 -.368E-02 -.163E-02
-.637E+02 0.774E+01 0.260E+02 0.668E+02 -.717E+01 -.267E+02 -.300E+01 -.437E+00 0.813E+00 -.205E-02 -.851E-03 -.233E-02
0.123E+02 0.109E+02 -.285E+01 -.115E+02 -.117E+02 0.234E+01 -.754E+00 0.741E+00 0.445E+00 -.157E-02 -.831E-03 0.327E-02
-.357E+01 0.442E+01 0.252E+01 0.374E+01 -.437E+01 -.313E+01 -.156E+00 -.146E+00 0.511E+00 -.987E-03 -.154E-02 -.119E-02
0.977E+01 -.693E+01 -.388E+01 -.101E+02 0.557E+01 0.350E+01 0.386E+00 0.130E+01 0.337E+00 0.687E-03 -.323E-02 0.455E-03
-.427E+02 0.125E+02 0.205E+02 0.470E+02 -.116E+02 -.220E+02 -.422E+01 -.657E+00 0.144E+01 0.601E-03 -.373E-02 0.500E-02
0.420E+02 0.568E+01 -.423E+02 -.445E+02 -.284E+01 0.449E+02 0.258E+01 -.278E+01 -.266E+01 0.651E-04 0.589E-03 0.138E-03
-.703E+01 0.480E+01 -.105E+02 0.581E+01 -.428E+01 0.955E+01 0.122E+01 -.373E+00 0.870E+00 0.140E-03 0.468E-02 0.359E-02
0.261E+02 -.277E+01 -.112E+02 -.243E+02 0.144E+01 0.961E+01 -.196E+01 0.132E+01 0.156E+01 -.593E-04 0.224E-02 0.780E-03
-.449E+02 0.709E+01 0.272E+02 0.497E+02 -.651E+01 -.283E+02 -.480E+01 -.407E+00 0.104E+01 -.191E-02 -.115E-02 -.286E-02
0.468E+02 0.634E+01 -.425E+02 -.485E+02 -.325E+01 0.445E+02 0.171E+01 -.287E+01 -.198E+01 0.136E-02 -.220E-02 -.164E-02
-.700E+00 -.750E+01 0.349E+01 -.434E-01 0.787E+01 -.418E+01 0.839E+00 -.318E+00 0.411E+00 0.648E-03 0.335E-03 -.257E-02
0.108E+02 -.642E+01 -.166E+01 -.976E+01 0.508E+01 0.153E+01 -.110E+01 0.137E+01 0.258E-01 0.229E-02 0.167E-02 -.758E-04
0.804E+01 -.220E+02 0.163E+02 -.684E+01 0.212E+02 -.154E+02 -.114E+01 0.694E+00 -.956E+00 -.366E-03 0.384E-02 0.316E-02
-.145E+02 -.715E+00 0.374E+01 0.134E+02 0.106E+01 -.271E+01 0.119E+01 -.281E+00 -.100E+01 0.974E-03 0.225E-02 -.130E-02
0.329E+01 0.114E+01 0.130E+02 -.343E+01 -.143E+01 -.125E+02 0.784E-01 0.273E+00 -.476E+00 -.408E-03 -.708E-03 0.144E-02
-.273E+01 0.474E+01 0.278E+01 0.275E+01 -.427E+01 -.294E+01 -.374E-01 -.530E+00 0.293E+00 0.224E-02 -.612E-03 -.262E-02
0.125E+02 -.869E+01 -.648E+01 -.110E+02 0.891E+01 0.661E+01 -.160E+01 -.216E+00 0.486E-01 0.183E-02 -.567E-04 -.229E-02
-.223E+00 -.528E+02 0.522E+02 -.269E+01 0.546E+02 -.544E+02 0.302E+01 -.172E+01 0.237E+01 -.133E-02 0.359E-02 0.172E-02
0.123E+02 0.952E+01 -.433E+01 -.116E+02 -.938E+01 0.504E+01 -.790E+00 -.186E+00 -.633E+00 0.474E-03 -.590E-03 0.227E-03
-.476E+01 0.575E+02 -.276E+02 0.364E+01 -.616E+02 0.284E+02 0.102E+01 0.409E+01 -.772E+00 -.280E-03 0.205E-02 0.139E-02
-.883E+01 0.592E+01 -.451E+01 0.801E+01 -.554E+01 0.357E+01 0.825E+00 -.379E+00 0.923E+00 -.160E-05 -.366E-02 -.135E-03
0.960E+01 0.640E+01 -.434E+01 -.781E+01 -.603E+01 0.294E+01 -.181E+01 -.385E+00 0.131E+01 0.230E-02 -.369E-02 -.209E-02
-.242E+02 0.662E+01 -.377E+02 0.266E+02 -.873E+01 0.409E+02 -.243E+01 0.206E+01 -.319E+01 -.172E-02 -.354E-02 -.140E-02
0.452E+02 -.117E+02 0.275E+02 -.495E+02 0.989E+01 -.288E+02 0.425E+01 0.164E+01 0.114E+01 0.407E-02 -.539E-03 0.547E-03
-.563E+01 0.101E+02 -.360E+01 0.435E+01 -.100E+02 0.299E+01 0.124E+01 -.433E-01 0.617E+00 0.593E-03 -.880E-03 -.499E-03
-.787E+01 0.111E+02 -.705E+01 0.773E+01 -.120E+02 0.683E+01 0.101E+00 0.757E+00 0.103E+00 0.198E-02 -.899E-03 0.360E-02
0.111E+02 0.282E+01 -.280E+00 -.107E+02 -.250E+01 0.266E+00 -.444E+00 -.357E+00 0.677E-01 0.285E-03 -.552E-03 0.283E-03
0.112E+01 0.553E+01 -.791E+00 -.749E+00 -.588E+01 0.800E+00 -.334E+00 0.308E+00 -.179E+00 0.106E-02 -.196E-02 -.894E-03
0.670E+01 -.448E+01 -.619E+01 -.614E+01 0.299E+01 0.590E+01 -.743E+00 0.152E+01 0.387E+00 -.896E-03 0.371E-03 0.479E-03
-.564E+01 0.320E+01 0.778E+01 0.527E+01 -.349E+01 -.755E+01 0.323E+00 0.342E+00 -.180E+00 0.250E-02 0.139E-02 0.908E-03
-.488E+01 0.982E+01 0.274E+01 0.355E+01 -.798E+01 -.239E+01 0.141E+01 -.193E+01 -.410E+00 -.228E-03 0.405E-02 0.136E-02
0.143E+02 0.129E+00 -.130E+02 -.123E+02 -.499E+00 0.117E+02 -.220E+01 0.450E+00 0.127E+01 0.693E-03 0.137E-02 0.382E-02
0.103E+02 -.344E+00 0.203E+01 -.951E+01 0.226E+00 -.222E+01 -.897E+00 0.209E+00 0.265E+00 0.192E-02 0.902E-03 -.100E-02
-.794E+01 0.539E+01 0.265E+00 0.832E+01 -.583E+01 0.514E-01 -.273E+00 0.525E+00 -.307E+00 -.182E-02 -.292E-02 -.287E-02
-.525E+01 -.512E+01 -.890E+00 0.460E+01 0.601E+01 0.681E+00 0.828E+00 -.969E+00 0.219E+00 0.148E-02 0.910E-03 -.216E-02
0.216E+01 -.111E+02 0.421E+01 -.102E+01 0.108E+02 -.337E+01 -.131E+01 0.421E+00 -.887E+00 -.299E-03 0.583E-03 -.381E-02
-.159E+01 -.150E+02 0.129E+02 0.237E+01 0.152E+02 -.122E+02 -.859E+00 -.161E+00 -.723E+00 0.484E-03 0.808E-02 0.547E-02
-.597E+02 -.388E+01 -.230E+02 0.635E+02 0.281E+01 0.246E+02 -.374E+01 0.913E+00 -.155E+01 -.264E-02 0.373E-02 -.381E-02
-.262E+01 -.541E+01 0.898E+01 0.299E+01 0.502E+01 -.873E+01 -.565E+00 0.267E+00 -.364E+00 0.289E-02 0.242E-02 0.225E-02
-.169E+02 0.144E+01 0.292E+00 0.161E+02 -.213E+01 0.813E-01 0.864E+00 0.637E+00 -.151E+00 -.816E-03 0.373E-02 -.279E-02
-.268E+00 -.175E+01 -.722E+01 0.211E+01 0.225E+01 0.708E+01 -.178E+01 -.585E+00 0.255E+00 -.104E-02 -.456E-03 -.382E-02
-.434E+01 -.603E+02 0.434E+02 0.183E+01 0.616E+02 -.458E+02 0.265E+01 -.126E+01 0.237E+01 0.763E-03 0.644E-02 0.339E-02
0.492E+00 0.150E+02 -.663E+01 -.154E+00 -.146E+02 0.744E+01 -.496E+00 -.463E+00 -.747E+00 0.481E-03 0.644E-03 -.684E-03
-.202E+02 0.551E+02 -.242E+02 0.184E+02 -.588E+02 0.249E+02 0.175E+01 0.374E+01 -.790E+00 -.276E-03 0.373E-02 0.304E-02
-.885E+01 0.661E+01 -.101E+01 0.831E+01 -.618E+01 0.858E+00 0.673E+00 -.412E+00 0.126E-02 0.287E-02 -.380E-02 0.347E-02
-.958E+01 0.645E+01 -.245E+01 0.112E+02 -.734E+01 0.177E+01 -.155E+01 0.938E+00 0.662E+00 -.196E-02 -.275E-02 -.680E-02
-.679E+00 0.123E+01 0.750E+01 0.589E+00 -.852E+00 -.724E+01 -.738E-01 -.173E+00 -.253E+00 0.379E-02 -.732E-02 0.180E-02
-.119E+02 0.560E+00 0.572E+01 0.113E+02 -.990E+00 -.556E+01 0.719E+00 0.417E+00 -.316E+00 0.810E-03 -.300E-02 -.451E-03
-.241E+02 -.119E+01 -.882E+01 0.225E+02 0.400E+00 0.799E+01 0.169E+01 0.723E+00 0.937E+00 0.163E-02 0.574E-03 -.235E-02
-.260E+01 0.578E+01 -.167E+01 0.306E+01 -.677E+01 0.188E+01 -.438E+00 0.106E+01 -.251E+00 0.217E-03 -.102E-02 0.650E-02
-.253E+01 0.296E+01 -.301E+01 0.279E+01 -.235E+01 0.321E+01 -.416E+00 -.624E+00 -.873E-01 -.420E-03 -.701E-04 -.227E-02
-.421E+01 0.871E+01 -.102E+02 0.442E+01 -.817E+01 0.984E+01 -.183E+00 -.499E+00 0.352E+00 -.784E-03 -.529E-02 -.654E-03
-.497E+02 0.104E+02 0.187E+02 0.545E+02 -.875E+01 -.200E+02 -.504E+01 -.160E+01 0.128E+01 -.207E-02 -.656E-02 0.371E-02
-.175E+02 0.336E+01 0.649E+01 0.175E+02 -.299E+01 -.595E+01 0.141E+00 -.273E+00 -.473E+00 -.250E-02 -.183E-02 -.248E-02
-.161E+02 -.352E+01 0.741E-01 0.150E+02 0.331E+01 -.332E+00 0.101E+01 0.144E+00 0.596E-01 0.557E-03 0.660E-02 0.730E-02
0.188E+01 0.849E+00 -.513E+01 -.573E+00 -.152E-01 0.537E+01 -.138E+01 -.800E+00 -.331E+00 -.246E-05 -.440E-03 0.394E-02
-.159E+01 -.626E+01 -.145E+01 0.266E+01 0.621E+01 0.157E+01 -.120E+01 0.258E-01 0.161E-03 -.233E-03 -.208E-03 -.252E-02
0.237E+02 -.445E+01 -.344E+02 -.257E+02 0.611E+01 0.380E+02 0.229E+01 -.158E+01 -.353E+01 0.123E-02 -.526E-02 -.294E-02
-.827E+01 -.112E+02 -.609E+01 0.762E+01 0.113E+02 0.529E+01 0.771E+00 -.410E-01 0.822E+00 -.163E-02 0.198E-04 -.485E-02
0.107E+02 0.513E+01 0.995E+01 -.919E+01 -.463E+01 -.930E+01 -.161E+01 -.588E+00 -.694E+00 -.184E-02 0.878E-03 -.427E-02
0.121E+02 -.637E+02 -.677E+02 -.149E+02 0.768E+02 0.837E+02 0.286E+01 -.133E+02 -.160E+02 0.473E-03 0.113E-01 0.447E-02
0.107E+02 0.245E+02 0.526E+02 -.958E+01 -.357E+02 -.683E+02 -.101E+01 0.113E+02 0.156E+02 -.674E-03 0.503E-02 -.473E-02
-.699E+01 -.503E+02 0.802E+02 0.940E+01 0.621E+02 -.954E+02 -.243E+01 -.117E+02 0.153E+02 -.121E-02 0.854E-02 0.574E-02
0.377E+02 0.339E+02 -.103E+03 -.387E+02 -.449E+02 0.120E+03 0.101E+01 0.109E+02 -.172E+02 -.251E-02 -.305E-02 -.684E-02
0.599E+02 -.264E+01 0.753E+02 -.727E+02 0.382E+01 -.908E+02 0.128E+02 -.113E+01 0.155E+02 -.409E-02 0.159E-03 -.611E-03
0.529E+02 0.159E+02 -.787E+02 -.652E+02 -.207E+02 0.941E+02 0.123E+02 0.481E+01 -.153E+02 -.442E-02 0.308E-02 -.388E-02
-.433E+01 -.684E+02 -.570E+02 0.151E+02 0.802E+02 0.708E+02 -.108E+02 -.118E+02 -.139E+02 0.179E-02 0.228E-02 -.476E-02
-.361E+02 -.646E+02 -.371E+02 0.502E+02 0.751E+02 0.505E+02 -.141E+02 -.107E+02 -.135E+02 0.192E-02 0.183E-02 -.228E-02
0.252E+02 -.233E+02 0.760E+02 -.297E+02 0.308E+02 -.886E+02 0.455E+01 -.758E+01 0.126E+02 -.644E-03 0.258E-02 -.293E-02
0.347E+00 0.971E+02 -.736E+02 0.185E+01 -.112E+03 0.909E+02 -.227E+01 0.143E+02 -.174E+02 -.299E-02 0.703E-03 0.419E-02
0.472E+02 0.352E+02 0.417E+02 -.576E+02 -.395E+02 -.545E+02 0.105E+02 0.440E+01 0.128E+02 -.107E-02 0.291E-03 0.258E-02
0.358E+02 -.121E+02 -.708E+02 -.455E+02 0.193E+02 0.866E+02 0.979E+01 -.728E+01 -.158E+02 0.903E-03 0.144E-02 0.458E-02
-.417E+02 -.588E+01 -.450E+02 0.532E+02 -.942E+00 0.615E+02 -.116E+02 0.685E+01 -.164E+02 0.616E-03 0.824E-02 0.285E-02
-.264E+02 -.375E+02 0.906E+02 0.378E+02 0.379E+02 -.106E+03 -.115E+02 -.361E+00 0.156E+02 0.280E-02 0.961E-02 0.588E-02
-.519E+01 -.241E+02 -.522E+02 0.715E+01 0.340E+02 0.652E+02 -.190E+01 -.100E+02 -.129E+02 -.455E-02 -.193E-02 0.194E-02
0.171E+02 0.647E+02 0.565E+02 -.128E+02 -.789E+02 -.743E+02 -.433E+01 0.142E+02 0.179E+02 -.571E-02 -.656E-02 -.386E-02
0.144E+02 -.422E+02 0.636E+02 -.163E+02 0.537E+02 -.779E+02 0.195E+01 -.113E+02 0.144E+02 -.333E-02 -.103E-01 0.322E-02
0.296E+02 0.201E+02 -.824E+02 -.301E+02 -.306E+02 0.964E+02 0.475E+00 0.105E+02 -.140E+02 -.309E-02 -.923E-03 -.494E-03
0.462E+02 -.447E+02 0.775E+02 -.602E+02 0.543E+02 -.952E+02 0.140E+02 -.950E+01 0.178E+02 -.536E-02 -.531E-02 -.830E-03
0.584E+02 0.290E+02 -.930E+02 -.728E+02 -.356E+02 0.112E+03 0.144E+02 0.667E+01 -.191E+02 -.703E-02 -.620E-02 -.244E-02
-.101E+03 0.442E+02 0.758E+02 0.116E+03 -.514E+02 -.938E+02 -.157E+02 0.730E+01 0.179E+02 -.454E-02 -.201E-02 -.848E-02
-.291E+02 -.176E+02 -.227E+02 0.319E+02 0.269E+02 0.333E+02 -.286E+01 -.922E+01 -.108E+02 -.706E-03 -.269E-03 -.480E-03
0.856E+01 0.537E+02 0.715E+02 -.755E+01 -.666E+02 -.885E+02 -.982E+00 0.129E+02 0.170E+02 -.987E-03 -.286E-02 0.384E-02
0.338E+02 -.193E+02 0.661E+02 -.479E+02 0.256E+02 -.798E+02 0.140E+02 -.623E+01 0.137E+02 -.293E-02 -.106E-02 -.337E-02
0.486E+02 0.247E+02 -.885E+02 -.544E+02 -.357E+02 0.105E+03 0.576E+01 0.110E+02 -.161E+02 0.629E-03 -.662E-02 -.244E-03
0.606E+02 -.221E+02 0.706E+02 -.732E+02 0.282E+02 -.852E+02 0.126E+02 -.607E+01 0.146E+02 0.726E-03 -.158E-02 0.740E-03
0.421E+02 0.415E+02 -.580E+02 -.530E+02 -.513E+02 0.704E+02 0.110E+02 0.979E+01 -.123E+02 0.371E-03 -.367E-02 0.143E-02
-.294E+02 -.166E+02 -.644E+02 0.418E+02 0.244E+02 0.788E+02 -.125E+02 -.779E+01 -.143E+02 -.515E-02 -.474E-02 0.437E-02
-.426E+02 0.287E+02 0.695E+02 0.553E+02 -.332E+02 -.860E+02 -.126E+02 0.458E+01 0.166E+02 -.858E-03 -.271E-02 0.822E-02
-.233E+02 -.438E+02 -.452E+02 0.290E+02 0.549E+02 0.603E+02 -.564E+01 -.110E+02 -.150E+02 -.284E-02 -.101E-01 0.689E-02
-.453E+01 0.651E+02 0.512E+02 0.121E+02 -.777E+02 -.685E+02 -.758E+01 0.126E+02 0.173E+02 -.838E-03 0.121E-02 0.157E-02
0.280E+02 -.109E+02 0.579E+02 -.366E+02 0.181E+02 -.719E+02 0.855E+01 -.722E+01 0.140E+02 0.125E-02 0.344E-02 0.735E-02
0.217E+02 0.248E+02 -.658E+02 -.232E+02 -.345E+02 0.794E+02 0.151E+01 0.988E+01 -.135E+02 0.119E-02 0.367E-02 -.157E-02
0.725E+02 -.284E+02 0.796E+02 -.881E+02 0.355E+02 -.994E+02 0.155E+02 -.719E+01 0.199E+02 0.930E-04 0.565E-02 0.231E-02
0.515E+02 0.357E+02 -.767E+02 -.624E+02 -.429E+02 0.920E+02 0.110E+02 0.723E+01 -.153E+02 -.109E-02 0.275E-02 0.214E-02
-.831E+02 0.177E+02 0.714E+02 0.969E+02 -.214E+02 -.865E+02 -.139E+02 0.364E+01 0.150E+02 -.537E-02 -.217E-02 -.380E-02
-.547E+02 -.302E+02 -.287E+02 0.643E+02 0.377E+02 0.412E+02 -.958E+01 -.764E+01 -.124E+02 -.120E-02 -.189E-02 -.297E-02
-.201E+02 0.649E+02 0.742E+02 0.295E+02 -.807E+02 -.935E+02 -.943E+01 0.157E+02 0.194E+02 0.211E-02 -.372E-03 -.267E-02
0.499E+02 -.148E+02 0.559E+02 -.632E+02 0.196E+02 -.662E+02 0.133E+02 -.480E+01 0.104E+02 -.174E-02 -.151E-02 -.470E-02
-.295E+02 -.111E+01 -.574E+02 0.376E+02 -.102E+02 0.723E+02 -.815E+01 0.115E+02 -.148E+02 0.147E-02 0.517E-02 -.221E-05
0.513E+02 -.535E+02 0.634E+02 -.660E+02 0.638E+02 -.786E+02 0.147E+02 -.104E+02 0.153E+02 0.269E-02 0.132E-02 -.109E-02
0.574E+02 0.390E+02 -.729E+02 -.704E+02 -.480E+02 0.893E+02 0.131E+02 0.903E+01 -.164E+02 0.375E-02 0.144E-02 -.180E-02
-.505E+02 0.626E+02 0.479E+02 0.623E+02 -.748E+02 -.603E+02 -.121E+02 0.122E+02 0.123E+02 0.274E-02 -.891E-02 0.250E-02
0.993E+01 -.744E+02 -.727E+02 -.109E+02 0.890E+02 0.918E+02 0.958E+00 -.145E+02 -.193E+02 -.887E-03 0.736E-02 0.294E-02
0.119E+02 0.371E+02 0.693E+02 -.164E+02 -.502E+02 -.852E+02 0.459E+01 0.131E+02 0.159E+02 0.221E-02 0.359E-02 -.153E-02
-.257E+02 -.484E+02 0.868E+02 0.331E+02 0.598E+02 -.102E+03 -.752E+01 -.115E+02 0.157E+02 -.732E-03 0.324E-02 0.387E-02
0.102E+01 0.525E+02 -.680E+02 -.224E+01 -.654E+02 0.845E+02 0.125E+01 0.129E+02 -.166E+02 0.300E-02 -.534E-02 -.492E-02
0.333E+02 -.207E+02 0.725E+02 -.442E+02 0.252E+02 -.867E+02 0.110E+02 -.445E+01 0.142E+02 0.484E-02 0.942E-03 -.486E-03
0.408E+02 -.923E+01 -.568E+02 -.524E+02 0.126E+02 0.718E+02 0.115E+02 -.338E+01 -.149E+02 0.114E-02 -.272E-02 -.153E-02
-.493E+02 -.297E+02 -.845E+02 0.642E+02 0.358E+02 0.101E+03 -.150E+02 -.606E+01 -.169E+02 0.148E-02 0.824E-04 -.352E-02
-.302E+02 0.131E+02 0.596E+02 0.441E+02 -.197E+02 -.747E+02 -.139E+02 0.661E+01 0.153E+02 0.288E-02 0.196E-02 -.279E-02
-.328E+01 -.579E+02 -.720E+02 0.442E+01 0.698E+02 0.868E+02 -.104E+01 -.116E+02 -.149E+02 0.242E-02 0.834E-03 -.332E-02
0.543E+01 -.377E+02 0.460E+02 -.311E+01 0.479E+02 -.584E+02 -.237E+01 -.103E+02 0.124E+02 0.129E-02 -.170E-02 -.327E-02
-.135E+02 0.980E+02 -.715E+02 0.161E+02 -.113E+03 0.874E+02 -.260E+01 0.146E+02 -.159E+02 0.116E-02 0.275E-02 0.495E-02
0.365E+02 0.547E+02 0.309E+02 -.462E+02 -.621E+02 -.440E+02 0.989E+01 0.747E+01 0.130E+02 0.267E-03 0.669E-03 -.940E-03
0.266E+02 -.251E+02 -.667E+02 -.331E+02 0.377E+02 0.803E+02 0.646E+01 -.125E+02 -.136E+02 -.207E-03 0.130E-02 0.198E-02
-.506E+02 -.487E+01 -.373E+02 0.640E+02 -.251E+01 0.543E+02 -.135E+02 0.746E+01 -.170E+02 -.164E-02 0.713E-02 0.393E-02
-.896E+01 -.461E+02 0.882E+02 0.181E+02 0.487E+02 -.102E+03 -.909E+01 -.251E+01 0.135E+02 -.238E-02 0.479E-02 0.267E-02
0.117E+02 -.221E+02 -.429E+02 -.156E+02 0.330E+02 0.551E+02 0.397E+01 -.109E+02 -.122E+02 -.938E-03 -.555E-02 -.719E-03
-.249E+02 0.253E+02 0.815E+02 0.318E+02 -.336E+02 -.970E+02 -.679E+01 0.829E+01 0.156E+02 0.614E-02 -.500E-02 -.222E-02
0.177E+02 -.514E+02 0.555E+02 -.231E+02 0.654E+02 -.727E+02 0.543E+01 -.139E+02 0.174E+02 -.111E-02 -.750E-02 -.206E-02
0.314E+02 0.457E+02 -.380E+02 -.365E+02 -.571E+02 0.523E+02 0.520E+01 0.115E+02 -.142E+02 0.502E-02 0.235E-02 0.311E-02
0.707E+02 -.338E+02 0.665E+02 -.848E+02 0.433E+02 -.808E+02 0.141E+02 -.960E+01 0.144E+02 0.589E-02 -.537E-02 0.995E-03
-.386E+02 -.326E+01 -.872E+02 0.523E+02 0.665E+01 0.105E+03 -.137E+02 -.339E+01 -.183E+02 0.197E-02 -.184E-02 -.112E-02
-.197E+02 0.281E+02 0.697E+02 0.337E+02 -.320E+02 -.893E+02 -.142E+02 0.391E+01 0.195E+02 -.805E-03 -.422E-02 -.228E-02
0.590E+02 -.125E+02 -.419E+02 -.707E+02 0.231E+02 0.511E+02 0.118E+02 -.105E+02 -.924E+01 0.234E-03 -.113E-02 -.561E-04
-.273E+02 0.539E+02 0.635E+02 0.322E+02 -.662E+02 -.796E+02 -.491E+01 0.123E+02 0.162E+02 0.119E-02 -.162E-02 0.279E-02
0.114E+02 -.416E+02 0.670E+02 -.123E+02 0.547E+02 -.828E+02 0.940E+00 -.130E+02 0.158E+02 0.144E-02 0.495E-03 0.818E-03
0.238E+02 0.445E+02 -.779E+02 -.315E+02 -.565E+02 0.949E+02 0.769E+01 0.120E+02 -.170E+02 -.866E-04 -.583E-02 -.241E-02
0.386E+02 -.226E+02 0.607E+02 -.511E+02 0.304E+02 -.750E+02 0.125E+02 -.781E+01 0.142E+02 0.818E-03 -.532E-03 -.197E-02
0.489E+02 0.465E+02 -.584E+02 -.616E+02 -.562E+02 0.721E+02 0.126E+02 0.963E+01 -.137E+02 0.121E-02 -.156E-02 0.916E-04
-.527E+02 -.149E+02 -.816E+02 0.653E+02 0.221E+02 0.977E+02 -.127E+02 -.714E+01 -.161E+02 0.247E-02 -.461E-02 0.190E-02
-.457E+02 0.442E+02 0.743E+02 0.604E+02 -.507E+02 -.927E+02 -.145E+02 0.654E+01 0.184E+02 -.937E-03 -.269E-02 0.309E-02
-.338E+02 -.185E+02 -.971E+02 0.408E+02 0.291E+02 0.116E+03 -.692E+01 -.105E+02 -.186E+02 -.533E-03 -.202E-02 0.954E-03
-.612E+01 0.494E+02 0.682E+02 0.790E+01 -.609E+02 -.838E+02 -.177E+01 0.114E+02 0.157E+02 0.228E-02 0.103E-02 0.568E-02
0.105E+02 -.305E+02 0.656E+02 -.120E+02 0.419E+02 -.804E+02 0.163E+01 -.114E+02 0.148E+02 -.969E-03 0.441E-02 0.194E-02
-.411E+01 0.386E+02 -.749E+02 0.428E+01 -.504E+02 0.909E+02 -.272E+00 0.118E+02 -.161E+02 0.140E-02 0.326E-02 0.221E-02
0.368E+02 -.376E+02 0.565E+02 -.507E+02 0.471E+02 -.718E+02 0.139E+02 -.953E+01 0.154E+02 -.826E-03 0.701E-02 0.791E-02
0.454E+02 0.320E+02 -.764E+02 -.594E+02 -.393E+02 0.923E+02 0.140E+02 0.739E+01 -.159E+02 0.480E-03 0.436E-02 0.391E-02
-.482E+02 -.269E+02 -.753E+02 0.637E+02 0.329E+02 0.927E+02 -.153E+02 -.610E+01 -.175E+02 0.373E-02 0.143E-02 -.383E-03
-.827E+01 0.385E+02 0.675E+02 0.204E+02 -.469E+02 -.829E+02 -.122E+02 0.838E+01 0.153E+02 0.219E-02 0.154E-02 0.111E-02
0.684E+01 -.422E+02 -.681E+02 -.577E+01 0.547E+02 0.849E+02 -.109E+01 -.125E+02 -.168E+02 0.207E-02 0.642E-05 -.118E-02
-.207E+02 0.413E+02 0.815E+02 0.236E+02 -.560E+02 -.997E+02 -.283E+01 0.145E+02 0.183E+02 -.152E-02 -.146E-02 -.575E-02
0.172E+02 -.478E+02 0.672E+02 -.212E+02 0.586E+02 -.829E+02 0.404E+01 -.108E+02 0.157E+02 0.316E-02 0.108E-02 -.184E-02
-.272E+02 0.342E+01 -.524E+02 0.332E+02 -.162E+02 0.690E+02 -.609E+01 0.128E+02 -.166E+02 -.271E-02 0.326E-02 -.291E-02
0.339E+02 -.474E+02 0.520E+02 -.458E+02 0.548E+02 -.652E+02 0.119E+02 -.756E+01 0.131E+02 -.601E-03 0.229E-03 -.672E-02
0.373E+02 -.176E+00 -.641E+02 -.489E+02 -.338E+01 0.790E+02 0.117E+02 0.351E+01 -.149E+02 0.630E-03 0.725E-03 -.385E-02
-.373E+02 -.357E+02 -.602E+02 0.508E+02 0.478E+02 0.725E+02 -.135E+02 -.122E+02 -.124E+02 -.294E-02 -.229E-02 -.161E-02
-.623E+01 0.452E+02 0.490E+02 0.173E+02 -.558E+02 -.609E+02 -.110E+02 0.105E+02 0.120E+02 0.299E-03 -.261E-02 -.163E-02
-.149E+02 -.601E+02 -.687E+02 0.152E+02 0.726E+02 0.856E+02 -.365E+00 -.125E+02 -.170E+02 0.941E-03 0.130E-01 0.750E-02
-.628E+02 0.369E+02 0.421E+02 0.719E+02 -.477E+02 -.561E+02 -.912E+01 0.109E+02 0.139E+02 -.303E-02 0.853E-02 -.514E-02
-.130E+02 -.548E+02 0.886E+02 0.146E+02 0.679E+02 -.105E+03 -.173E+01 -.130E+02 0.169E+02 0.211E-02 0.946E-02 0.760E-02
-.267E-01 0.561E+02 -.725E+02 -.615E+01 -.689E+02 0.890E+02 0.619E+01 0.127E+02 -.167E+02 -.119E-02 -.724E-03 -.928E-02
0.320E+02 -.340E+02 0.598E+02 -.435E+02 0.425E+02 -.721E+02 0.115E+02 -.850E+01 0.122E+02 -.182E-02 0.399E-02 -.413E-03
0.316E+02 0.370E+02 -.497E+02 -.435E+02 -.463E+02 0.631E+02 0.118E+02 0.928E+01 -.135E+02 0.259E-02 0.419E-02 -.147E-02
-.959E+02 -.386E+02 -.704E+02 0.111E+03 0.475E+02 0.854E+02 -.157E+02 -.891E+01 -.151E+02 -.366E-02 0.246E-02 -.698E-02
-.495E+02 0.275E+01 0.629E+02 0.625E+02 -.490E+01 -.784E+02 -.130E+02 0.209E+01 0.155E+02 0.206E-03 0.155E-02 -.378E-02
-.752E+01 -.507E+02 -.736E+02 0.774E+01 0.623E+02 0.881E+02 -.196E+00 -.116E+02 -.146E+02 -.243E-02 -.262E-03 -.605E-02
-.225E+02 -.281E+02 0.441E+02 0.265E+02 0.389E+02 -.569E+02 -.403E+01 -.108E+02 0.127E+02 -.672E-03 -.804E-03 -.561E-02
-.186E+02 0.954E+02 -.714E+02 0.210E+02 -.110E+03 0.881E+02 -.246E+01 0.150E+02 -.169E+02 0.982E-03 0.421E-02 0.820E-02
0.337E+02 0.202E+02 0.448E+02 -.454E+02 -.196E+02 -.581E+02 0.117E+02 -.622E+00 0.133E+02 0.737E-03 0.309E-02 0.151E-02
0.196E+02 -.150E+02 -.792E+02 -.283E+02 0.253E+02 0.949E+02 0.869E+01 -.102E+02 -.158E+02 -.864E-04 0.311E-02 0.274E-02
-.599E+02 -.171E+02 -.542E+02 0.732E+02 0.131E+02 0.722E+02 -.133E+02 0.403E+01 -.181E+02 0.120E-02 0.122E-01 0.673E-02
-.299E+02 -.395E+02 0.102E+03 0.406E+02 0.411E+02 -.118E+03 -.107E+02 -.160E+01 0.159E+02 -.991E-03 0.849E-02 0.397E-02
-.186E+02 -.339E+02 -.565E+02 0.212E+02 0.451E+02 0.717E+02 -.255E+01 -.112E+02 -.152E+02 0.481E-02 -.296E-02 0.238E-02
-.146E+02 0.490E+02 0.747E+02 0.139E+02 -.619E+02 -.901E+02 0.570E+00 0.129E+02 0.155E+02 -.336E-03 -.441E-02 -.606E-02
0.108E+02 -.349E+02 0.643E+02 -.155E+02 0.452E+02 -.793E+02 0.475E+01 -.104E+02 0.149E+02 0.451E-02 -.114E-01 0.249E-02
-.225E+02 0.393E+02 -.569E+02 0.237E+02 -.513E+02 0.717E+02 -.115E+01 0.121E+02 -.147E+02 -.127E-02 -.243E-02 -.216E-02
0.365E+02 -.196E+02 0.745E+02 -.496E+02 0.247E+02 -.895E+02 0.131E+02 -.516E+01 0.150E+02 -.631E-03 -.912E-02 0.221E-02
0.367E+02 0.178E+02 -.564E+02 -.500E+02 -.225E+02 0.721E+02 0.133E+02 0.469E+01 -.156E+02 0.591E-02 -.613E-02 0.111E-02
-.655E+02 -.140E+01 -.830E+02 0.809E+02 0.506E+01 0.100E+03 -.154E+02 -.366E+01 -.173E+02 0.363E-04 -.474E-03 -.725E-02
-.544E+02 0.287E+02 0.779E+02 0.695E+02 -.340E+02 -.963E+02 -.152E+02 0.528E+01 0.184E+02 0.488E-02 -.284E-02 -.458E-02
0.289E+02 -.254E+02 -.655E+02 -.391E+02 0.380E+02 0.783E+02 0.103E+02 -.125E+02 -.128E+02 0.899E-03 0.769E-03 -.150E-02
-.210E+02 0.485E+02 0.621E+02 0.233E+02 -.606E+02 -.781E+02 -.225E+01 0.121E+02 0.161E+02 0.414E-04 -.435E-02 0.563E-02
-.743E+01 -.425E+02 0.702E+02 0.693E+01 0.558E+02 -.869E+02 0.527E+00 -.132E+02 0.167E+02 0.170E-02 0.198E-02 -.285E-02
0.327E+02 0.281E+02 -.101E+03 -.414E+02 -.386E+02 0.120E+03 0.868E+01 0.106E+02 -.182E+02 -.235E-03 -.123E-01 -.103E-02
0.236E+02 -.444E+02 0.443E+02 -.340E+02 0.580E+02 -.548E+02 0.103E+02 -.136E+02 0.105E+02 -.159E-02 -.326E-02 -.235E-02
0.302E+02 0.385E+02 -.674E+02 -.424E+02 -.477E+02 0.804E+02 0.121E+02 0.918E+01 -.131E+02 -.145E-02 -.311E-02 -.161E-02
-.514E+02 -.212E+02 -.691E+02 0.639E+02 0.287E+02 0.841E+02 -.127E+02 -.746E+01 -.149E+02 0.158E-02 -.502E-02 0.786E-02
-.476E+02 0.376E+02 0.566E+02 0.604E+02 -.440E+02 -.711E+02 -.127E+02 0.645E+01 0.146E+02 0.344E-02 -.217E-02 0.641E-02
-.564E+02 -.343E+02 -.410E+02 0.652E+02 0.451E+02 0.551E+02 -.882E+01 -.108E+02 -.141E+02 0.182E-02 -.119E-01 0.925E-02
-.240E+02 0.369E+02 0.604E+02 0.257E+02 -.470E+02 -.744E+02 -.176E+01 0.997E+01 0.141E+02 -.135E-02 -.404E-02 0.350E-02
0.309E+02 -.183E+02 0.680E+02 -.440E+02 0.256E+02 -.839E+02 0.129E+02 -.737E+01 0.160E+02 -.421E-02 0.382E-02 0.623E-02
0.378E+02 0.978E+01 -.678E+02 -.519E+02 -.140E+02 0.827E+02 0.140E+02 0.416E+01 -.149E+02 -.229E-02 0.228E-02 -.468E-03
0.274E+02 -.320E+02 0.443E+02 -.374E+02 0.405E+02 -.560E+02 0.100E+02 -.854E+01 0.118E+02 0.188E-04 0.499E-02 0.720E-02
0.182E+02 0.455E+02 -.452E+02 -.278E+02 -.578E+02 0.546E+02 0.959E+01 0.124E+02 -.947E+01 0.178E-02 0.250E-02 0.962E-02
-.645E+02 -.134E+02 -.740E+02 0.789E+02 0.159E+02 0.912E+02 -.142E+02 -.256E+01 -.173E+02 -.248E-02 -.180E-02 -.477E-02
-.486E+02 0.226E+02 0.769E+02 0.626E+02 -.286E+02 -.931E+02 -.141E+02 0.601E+01 0.162E+02 0.249E-02 0.460E-03 0.306E-03
-.801E+01 -.512E+02 -.796E+02 0.741E+01 0.650E+02 0.968E+02 0.600E+00 -.136E+02 -.173E+02 -.951E-03 -.515E-03 -.526E-02
-.329E+02 0.624E+02 0.707E+02 0.414E+02 -.779E+02 -.892E+02 -.846E+01 0.154E+02 0.186E+02 -.334E-03 -.242E-02 -.767E-02
-.164E+01 -.606E+02 0.672E+02 -.385E+00 0.731E+02 -.845E+02 0.205E+01 -.123E+02 0.173E+02 -.140E-02 -.512E-03 -.497E-02
-.786E+01 0.117E+02 -.629E+02 0.957E+01 -.247E+02 0.803E+02 -.177E+01 0.132E+02 -.173E+02 0.819E-03 0.729E-02 -.113E-02
0.379E+02 -.994E+02 0.550E+02 -.484E+02 0.119E+03 -.653E+02 0.105E+02 -.201E+02 0.104E+02 -.118E-02 0.128E-02 -.440E-02
0.353E+02 0.171E+02 -.526E+02 -.460E+02 -.235E+02 0.645E+02 0.107E+02 0.641E+01 -.120E+02 -.385E-02 0.475E-03 -.798E-02
-.866E+02 0.557E+02 0.538E+02 0.102E+03 -.674E+02 -.668E+02 -.150E+02 0.117E+02 0.130E+02 -.524E-02 -.937E-02 -.302E-02
-.601E+01 -.405E+01 0.101E+02 0.434E+01 0.714E+01 -.873E+01 0.170E+01 -.309E+01 -.144E+01 -.203E-02 0.188E-02 -.354E-02
-.345E+01 -.607E+01 0.102E+02 0.693E+01 0.748E+01 -.915E+01 -.354E+01 -.141E+01 -.127E+01 0.975E-03 0.316E-02 0.244E-02
0.603E+01 0.626E+01 -.141E+02 -.757E+01 -.946E+01 0.127E+02 0.162E+01 0.313E+01 0.144E+01 -.114E-02 -.142E-02 -.200E-02
-.138E+01 0.101E+02 -.146E+02 0.204E+00 -.140E+02 0.138E+02 0.145E+01 0.398E+01 0.101E+01 -.129E-04 -.167E-03 -.106E-02
-.414E+00 0.114E+02 -.187E+02 0.341E+00 -.153E+02 0.183E+02 0.201E+00 0.378E+01 0.507E+00 0.240E-02 0.887E-04 0.175E-03
0.252E+00 0.263E-01 0.153E+02 0.334E+01 0.141E+01 -.142E+02 -.367E+01 -.150E+01 -.135E+01 -.801E-03 0.197E-02 0.339E-03
0.457E+01 -.582E+01 -.109E+02 -.363E+01 0.921E+01 0.101E+02 -.100E+01 -.329E+01 0.961E+00 0.366E-03 -.312E-02 -.556E-03
-.524E+01 -.599E+01 0.137E+02 0.845E+01 0.774E+01 -.124E+02 -.322E+01 -.170E+01 -.131E+01 -.192E-03 0.441E-02 0.129E-02
-.125E+02 0.550E+01 -.180E+02 0.119E+02 -.834E+01 0.175E+02 0.955E+00 0.317E+01 0.732E+00 0.151E-02 -.117E-02 0.236E-02
0.473E+01 0.390E+02 -.514E+01 -.510E+01 -.442E+02 0.672E+01 0.498E+00 0.511E+01 -.159E+01 -.585E-03 0.817E-04 -.782E-03
0.452E+02 -.555E+01 -.646E+01 -.502E+02 0.577E+01 0.786E+01 0.509E+01 -.416E+00 -.143E+01 0.881E-03 0.108E-02 0.482E-03
0.531E+01 -.442E+02 0.299E+01 -.542E+01 0.494E+02 -.418E+01 0.281E+00 -.520E+01 0.120E+01 -.374E-03 -.176E-03 -.413E-03
0.943E+01 -.391E+02 0.798E+01 -.101E+02 0.441E+02 -.984E+01 0.778E+00 -.490E+01 0.192E+01 0.539E-04 0.695E-04 -.350E-03
0.183E+02 -.354E+02 0.135E+02 -.197E+02 0.401E+02 -.159E+02 0.147E+01 -.462E+01 0.234E+01 0.531E-03 0.122E-02 -.278E-03
0.444E+02 -.636E+01 -.573E+01 -.493E+02 0.667E+01 0.740E+01 0.500E+01 -.467E+00 -.167E+01 -.352E-03 0.521E-03 0.330E-03
-.802E+01 0.404E+02 0.994E+01 0.865E+01 -.455E+02 -.117E+02 -.726E+00 0.503E+01 0.179E+01 0.120E-03 -.164E-02 -.630E-03
0.451E+02 -.185E+01 -.281E+01 -.503E+02 0.177E+01 0.394E+01 0.519E+01 -.847E-01 -.116E+01 -.227E-03 0.103E-02 0.333E-03
0.128E+02 -.350E+02 0.879E+01 -.136E+02 0.397E+02 -.108E+02 0.942E+00 -.487E+01 0.205E+01 -.102E-03 0.195E-02 -.506E-03
-.179E+02 -.181E+01 0.370E+02 0.209E+02 0.160E+01 -.414E+02 -.298E+01 0.130E+00 0.442E+01 -.341E-03 0.829E-03 -.847E-03
0.113E+00 0.131E+02 0.347E+02 -.248E+00 -.161E+02 -.391E+02 0.165E+00 0.295E+01 0.448E+01 0.451E-03 0.937E-03 0.868E-03
-.127E+02 0.368E+01 -.375E+02 0.157E+02 -.389E+01 0.420E+02 -.294E+01 0.185E+00 -.448E+01 -.617E-04 -.188E-03 -.574E-04
-.170E+02 -.537E+01 -.354E+02 0.200E+02 0.619E+01 0.394E+02 -.308E+01 -.893E+00 -.417E+01 0.322E-03 -.308E-04 -.232E-03
-.177E+02 -.117E+02 -.340E+02 0.208E+02 0.135E+02 0.379E+02 -.318E+01 -.181E+01 -.395E+01 0.579E-03 0.499E-03 0.875E-03
0.325E+01 0.159E+02 0.361E+02 -.365E+01 -.187E+02 -.404E+02 0.445E+00 0.292E+01 0.438E+01 -.128E-03 0.147E-03 -.555E-03
0.173E+02 0.191E+01 -.348E+02 -.204E+02 -.267E+01 0.392E+02 0.312E+01 0.817E+00 -.436E+01 -.364E-03 -.663E-03 0.256E-03
-.254E+01 0.129E+02 0.389E+02 0.296E+01 -.159E+02 -.435E+02 -.372E+00 0.294E+01 0.456E+01 -.329E-03 0.673E-03 -.409E-03
-.180E+02 -.660E+01 -.360E+02 0.209E+02 0.767E+01 0.398E+02 -.307E+01 -.119E+01 -.410E+01 0.122E-02 0.771E-04 0.261E-02
-----------------------------------------------------------------------------------------------
0.292E-01 0.129E+02 -.849E+01 -.155E-11 -.118E-11 -.803E-12 0.420E-01 -.129E+02 0.839E+01 -.540E-02 0.363E-02 0.339E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43653 1.29908 0.10599 0.020230 -0.050887 -0.024795
4.06692 1.02426 5.50227 -0.086044 -0.113289 -0.058104
1.11615 3.87411 1.84263 0.033804 -0.180141 -0.058721
3.60383 3.47907 3.64278 -0.000053 -0.080102 0.054787
1.66148 1.32755 7.43313 -0.007832 -0.077702 0.061051
3.90147 0.79717 13.02478 0.042539 -0.150620 -0.165473
0.99058 3.90003 9.16833 -0.051744 -0.128549 -0.012154
3.42411 3.46624 11.04798 -0.169567 -0.038242 0.039568
1.58180 6.34271 -0.04227 0.196322 0.025352 -0.210249
4.08970 6.02555 5.35071 0.020464 0.094208 0.037227
0.97964 8.74255 1.85883 -0.012865 -0.084677 0.101772
3.47292 8.40843 3.53340 0.013207 -0.034486 0.015642
1.39958 6.39255 7.27705 0.012201 0.133871 0.081715
4.00942 5.90673 12.80320 -0.028242 -0.037396 -0.057870
0.89770 8.76816 9.19222 0.005571 -0.097520 -0.095926
3.42221 8.31019 10.96149 0.007963 -0.059103 -0.038258
1.38029 11.23139 0.05011 0.000955 0.198986 -0.056892
4.07230 10.85773 5.41516 0.080732 0.062359 -0.037031
0.81166 13.64410 1.98296 0.002600 0.148009 -0.100121
3.43449 13.27450 3.63289 -0.185067 -0.005791 -0.031246
1.42563 11.28198 7.41074 -0.040662 0.174328 -0.023549
4.00546 10.76284 12.78840 0.021812 0.220251 0.027812
1.13910 13.72035 9.36462 0.096186 0.050564 -0.274565
3.63924 13.14211 11.04101 -0.067500 0.030198 -0.108535
6.41833 1.37728 0.11744 0.060072 -0.043196 -0.002728
8.87835 1.05048 5.53064 0.057011 0.065553 0.026341
6.03070 3.96779 1.76872 -0.060185 -0.012245 -0.008680
8.43997 3.50609 3.68776 -0.014890 -0.065459 0.129459
6.48607 1.46364 7.37186 -0.066047 0.000477 0.181229
8.77052 0.83037 12.96255 0.107686 0.006192 0.080550
5.88041 4.00132 9.14566 -0.076669 -0.045349 0.074778
8.29125 3.53807 11.05439 -0.097555 0.031975 0.062002
6.41201 6.42216 14.56735 0.008762 -0.005970 -0.014476
8.96890 5.91946 5.54505 -0.012993 -0.021118 -0.082079
5.83252 8.79819 1.68351 -0.021043 -0.050040 0.017881
8.40377 8.35805 3.68737 0.018500 -0.166277 -0.221149
6.44138 6.39582 7.21541 -0.046907 0.041854 0.003027
8.94717 5.92916 12.88786 -0.044841 -0.100774 -0.111145
5.90731 8.76897 9.14165 -0.074184 -0.039341 0.054409
8.32101 8.31354 11.02085 0.032542 -0.043378 -0.170584
6.42212 11.27759 -0.02238 -0.178800 0.035742 0.096387
8.86694 10.82002 5.53870 -0.044327 0.057536 0.044531
5.81422 13.70974 1.88084 0.088667 -0.085858 -0.059325
8.20639 13.29705 3.77127 -0.157885 0.080894 -0.021574
6.46313 11.22523 7.35041 -0.109104 0.091607 0.074216
8.79692 10.74596 12.82653 0.109599 0.082648 0.007450
5.97545 13.70336 9.18050 0.173037 -0.076610 0.007783
8.45397 13.17653 11.02623 -0.176822 0.125291 -0.049494
11.24403 1.36284 0.06466 -0.079880 0.010940 -0.075548
13.69428 0.92085 5.53197 0.136721 -0.149733 0.055757
10.94576 3.86045 1.84985 -0.194119 -0.120388 -0.115505
13.37797 3.41186 3.70691 0.093039 -0.042557 0.220207
11.34269 1.53792 7.37400 0.060303 -0.082898 0.116405
13.67510 0.87221 12.99612 0.152003 0.018359 -0.025165
10.79160 4.01810 9.22435 -0.157724 -0.038184 0.059413
13.23253 3.57765 11.06601 -0.006377 -0.039791 -0.066675
11.38162 6.35592 0.03354 0.141412 0.011004 -0.148027
13.72195 5.86053 5.53938 0.052279 0.051112 -0.019700
10.82940 8.82510 1.85379 -0.160384 0.194896 0.009481
13.24422 8.31626 3.69999 0.099261 -0.016236 -0.156874
11.32921 6.42201 7.35934 0.019683 -0.069467 0.101677
13.82750 5.95705 12.90140 0.020055 0.078885 -0.037581
10.77849 8.83663 9.19552 -0.153838 -0.012938 0.112640
13.19839 8.39816 11.08373 0.029705 0.032887 -0.036743
11.14385 11.28688 -0.01130 -0.202409 0.063148 0.043320
13.71430 10.76699 5.56658 0.120973 0.095781 0.068677
10.54511 13.66689 1.85084 -0.064340 -0.057686 -0.190658
12.99175 13.22547 3.75206 -0.067530 0.034436 -0.085155
11.29417 11.25628 7.37379 -0.124173 -0.023802 0.117173
13.74561 10.86470 12.80598 0.226857 0.066751 0.036310
10.89210 13.73094 9.16988 0.120232 0.084065 0.014806
13.40643 13.27157 11.03016 -0.119418 -0.085872 -0.048064
1.06490 0.42295 1.41915 0.019709 -0.150180 -0.004907
3.86955 1.98063 4.21224 0.087379 0.142172 -0.073344
1.33747 2.84154 0.59586 -0.032087 0.119582 0.119539
3.81829 4.47891 4.91153 -0.028526 -0.056142 -0.092380
4.52070 3.75299 2.32747 -0.015049 0.051794 -0.010276
2.07832 3.56023 3.10921 -0.060341 0.019075 0.034571
3.16597 1.46141 6.78398 -0.012215 -0.038464 0.006758
1.75669 0.38353 8.78439 -0.054975 -0.129636 -0.093584
1.21600 2.78684 7.99811 -0.002143 -0.006753 0.042051
3.77253 4.36519 12.36124 -0.072334 -0.076244 -0.103643
4.42685 3.63736 9.77365 0.142988 0.086725 -0.054894
1.95011 3.85728 10.46920 0.097781 -0.026607 0.031770
2.93396 0.87772 -0.38356 -0.051619 0.043782 0.046810
0.48738 1.10607 13.51133 -0.144772 0.023810 -0.026680
1.40002 5.32983 1.20388 0.044287 -0.034464 0.081222
3.89611 6.89582 3.96926 -0.059208 0.061608 0.082335
1.23600 7.79508 0.56957 -0.033987 0.210637 0.123683
3.75307 9.35729 4.83910 -0.053805 -0.041288 0.053806
4.25628 8.85411 2.16777 -0.014817 0.083085 0.077586
1.89171 8.41093 3.16928 -0.052323 0.018936 -0.118146
0.56197 5.94658 5.95731 -0.103323 0.054625 -0.110470
1.25277 5.32378 8.48154 -0.017107 0.064608 -0.104073
3.74404 6.80358 11.47602 0.024335 0.057446 0.054466
0.79284 7.77044 7.91934 -0.067537 0.099473 0.071523
3.57378 9.27192 12.28024 -0.000835 -0.073934 -0.059086
4.37166 8.68890 9.68451 0.041481 0.014769 0.045531
1.91065 8.30583 10.37592 0.021338 0.000068 0.065206
3.10405 6.31282 14.09447 -0.066383 -0.018980 0.099765
0.63863 6.04492 13.40059 0.080248 0.031764 0.017830
1.31226 10.23091 1.32335 0.012319 0.012519 0.094754
3.93068 11.79546 4.07577 -0.033721 -0.034724 0.060095
0.85112 12.65431 0.69443 -0.075908 -0.036437 0.018296
3.69212 14.26022 4.91959 -0.009060 0.100834 0.008308
4.23707 13.65891 2.27676 0.003875 0.003137 0.039858
1.85318 13.28132 3.19479 0.108488 0.018995 0.030137
0.51426 10.93211 6.10319 -0.089287 -0.023554 -0.086189
1.38758 10.19000 8.60099 0.011986 -0.116164 0.102978
4.05547 11.61453 11.37416 -0.011136 -0.110573 0.094368
0.94421 12.67172 8.14217 -0.070084 0.010578 0.023870
3.95821 13.99312 12.39683 0.019929 0.225012 0.152908
4.45071 13.67439 9.73625 -0.095210 -0.068240 0.028043
2.05898 13.20935 10.61342 0.149349 -0.012582 0.027118
0.51225 10.73094 13.48497 -0.216122 -0.048761 -0.054264
6.09289 0.52290 1.45985 -0.007964 0.056282 -0.166631
8.55470 1.96958 4.22315 0.069921 0.105245 0.005925
6.40480 2.94070 0.56339 -0.056403 -0.015739 0.040805
8.67855 4.41158 5.01937 0.030326 -0.031095 -0.088560
9.43118 3.78572 2.43782 0.136381 0.027689 -0.085731
6.96580 3.81473 3.08572 -0.034920 -0.063756 0.063114
8.01985 1.39977 6.86348 -0.043399 0.004906 -0.006858
5.59553 1.07506 6.05658 0.045840 -0.012233 0.122864
6.26062 0.47393 8.64724 0.111224 0.222585 -0.177572
6.23481 2.95193 7.95689 -0.049322 -0.089449 -0.060440
8.68682 4.40949 12.37823 -0.036144 -0.054477 -0.055035
9.33767 3.60961 9.80942 0.170969 0.093601 -0.061935
6.89290 4.08328 10.40319 -0.003215 0.031144 -0.013139
7.89337 0.93265 -0.38793 -0.062777 0.088543 -0.015124
5.39098 1.15852 13.58906 0.038409 0.045351 0.046719
6.14134 5.45057 1.12031 0.104863 0.014917 -0.000982
8.86114 6.89746 4.26348 0.068747 -0.047458 0.018148
5.99391 7.91936 0.30537 0.011511 0.073408 0.092793
8.51298 9.34444 4.97698 0.035756 0.084228 0.145572
9.29950 8.83347 2.40557 -0.022597 -0.063625 0.084043
8.02484 6.24162 6.84999 0.025432 -0.000592 -0.105604
5.67282 6.13038 5.80490 -0.108075 0.035262 -0.089113
5.87264 5.43970 8.39908 0.076555 0.091230 -0.059447
8.74983 6.84572 11.55537 0.024161 -0.085338 0.070076
6.14533 7.88973 7.78998 0.041661 0.043497 0.021959
8.37257 9.25873 12.34387 0.015886 0.031458 0.025819
9.25545 8.75780 9.76403 0.052825 -0.048064 -0.011490
6.81478 8.30552 10.40881 -0.042297 -0.024478 -0.028739
7.97696 6.35257 14.12699 -0.040008 0.005863 0.017763
5.56338 6.01286 13.24986 0.097049 0.058468 0.073693
6.30322 10.30766 1.28217 0.048858 0.053328 -0.042375
8.57940 11.80845 4.28067 0.012184 -0.102930 0.122295
6.06678 12.77160 0.55859 0.035884 -0.072731 0.069839
8.54019 14.26253 5.04244 -0.103948 -0.036860 -0.026645
9.04897 13.71000 2.45654 -0.020910 0.055226 0.082718
6.65563 13.32387 3.23305 0.064566 0.039938 0.047709
8.01109 11.17482 6.88321 0.161779 -0.039844 -0.138675
5.60591 10.83273 6.01846 -0.060978 -0.047693 -0.039434
6.21058 10.28844 8.65557 -0.015977 0.036054 0.036230
8.69678 11.63801 11.46125 0.032547 -0.183851 0.102872
6.11368 12.72550 7.88643 0.076906 0.042519 0.013398
8.75380 14.02504 12.37901 -0.025383 0.021236 0.042757
9.39433 13.63297 9.78453 0.010199 -0.076183 -0.038317
6.92636 13.35748 10.46186 0.117062 -0.044866 -0.033334
7.90929 11.30302 14.07036 0.059593 -0.034336 -0.039009
5.49541 10.75670 13.46525 0.055556 -0.040893 0.094139
10.90557 0.44630 1.36160 -0.019897 -0.068962 -0.070825
13.75392 1.93481 4.25626 -0.029594 0.078900 -0.097009
11.13393 2.90656 0.54348 -0.065414 0.068358 0.083726
13.40156 4.35883 5.03365 0.018060 -0.101947 -0.173068
14.34586 3.84740 2.47256 -0.015305 -0.013712 -0.062075
11.88493 3.41949 3.08845 -0.141226 0.036913 -0.043834
12.86831 1.45305 6.83061 -0.068619 0.033600 -0.017193
10.40979 1.23539 6.06414 -0.031499 -0.064019 -0.007254
11.12207 0.52495 8.64370 0.026717 0.028631 -0.146286
11.15557 3.02220 7.99626 -0.059092 -0.009790 -0.040020
13.59349 4.43077 12.40714 -0.020895 -0.076774 -0.130069
14.22223 3.75717 9.78052 -0.041988 -0.000289 0.036740
11.77625 4.04903 10.50582 -0.023162 0.023415 -0.015034
12.76846 1.02309 -0.38283 -0.004978 0.082384 -0.020718
10.30440 1.14723 13.46766 -0.065761 -0.017679 -0.063060
11.23174 5.36130 1.30922 0.070930 0.001440 0.028325
13.46412 6.80687 4.23898 -0.073126 -0.038147 0.092708
10.99667 7.82412 0.59255 0.068906 -0.046323 -0.030958
13.50442 9.26977 4.98635 0.007530 0.062354 0.077818
14.17697 8.65532 2.40209 0.007372 -0.052736 0.035661
11.72867 8.46009 3.14993 -0.009065 -0.007381 0.071958
12.88307 6.23342 6.90055 -0.025954 -0.007055 -0.047018
10.50863 6.04318 6.02090 -0.056466 -0.039222 0.018591
10.82049 5.50943 8.59855 0.101065 0.095105 -0.003644
13.56878 6.90215 11.59678 0.059020 0.000361 0.109899
11.04156 7.93861 7.86218 0.029178 0.083795 -0.029918
13.25271 9.36832 12.38992 -0.023310 0.101149 0.048161
14.17113 8.90772 9.89067 -0.086770 -0.010804 0.063841
11.70706 8.39697 10.45213 -0.103107 0.010363 -0.034595
12.91153 6.33839 14.19139 -0.133492 -0.003460 0.073071
10.45661 5.99193 13.47412 0.063512 0.041062 0.075229
11.19659 10.29367 1.27543 -0.029516 -0.051500 0.034730
13.39247 11.76698 4.32990 -0.015916 -0.100438 0.105759
10.50921 12.69757 0.54581 -0.075037 -0.009452 0.067375
12.97185 14.28106 4.97681 -0.098440 -0.008486 0.020304
14.04444 13.63280 2.59152 -0.005767 0.023156 0.053455
11.53816 13.14938 3.02764 -0.007073 0.007111 -0.003397
12.82420 11.07210 6.89173 0.158693 -0.089566 -0.072097
10.40974 10.89237 6.05203 -0.039822 0.027053 -0.003725
11.02434 10.36244 8.70625 0.004715 0.091039 -0.071698
13.79622 11.72852 11.38654 -0.002337 -0.056706 0.127080
11.04412 12.78645 7.85717 0.026488 0.076720 -0.002072
13.55592 14.05557 12.44837 -0.058283 0.105262 0.118427
14.37799 13.99688 9.94979 -0.055016 -0.068576 0.053146
11.90377 13.34882 10.39933 0.025920 0.036345 -0.076968
10.30718 10.71696 13.42948 -0.003296 -0.022372 0.037625
0.65332 0.51331 6.11154 0.039830 0.004175 -0.118457
3.17469 1.75543 11.63657 -0.060236 0.007923 -0.198261
3.11875 6.73884 6.75737 0.080488 -0.069165 0.053293
3.07751 11.63158 6.75401 0.278014 0.042440 0.288795
2.98992 11.65736 14.05184 0.130279 -0.119995 0.091983
7.97866 1.83641 11.63606 -0.073619 -0.065442 -0.290853
6.73814 7.98917 3.05565 -0.053138 0.096404 0.144068
12.98856 1.83838 11.58147 -0.007626 0.058088 -0.004592
12.77042 11.75184 14.08870 0.331281 0.321739 0.195639
0.55218 14.19328 6.44034 0.128639 -0.056176 -0.003141
2.11544 1.84678 11.94793 0.039619 -0.199073 -0.039578
3.05648 7.81056 6.50051 0.169971 0.042237 0.001583
2.90142 12.64124 6.34410 0.127293 0.083425 0.052926
2.66349 12.58633 13.55937 0.074499 0.067070 -0.048344
6.93758 1.94064 11.99628 0.014758 -0.156252 -0.003252
6.89980 6.96789 2.67478 -0.099479 -0.082145 0.050152
11.91094 1.85611 11.83341 0.015458 -0.168336 -0.019158
12.55276 12.74446 13.65176 0.122457 -0.161939 0.081170
1.27683 0.49290 5.20309 -0.001011 -0.083476 0.049128
3.15057 1.13570 10.72384 0.030444 0.013154 0.098392
3.73116 6.69500 7.67251 0.001368 -0.026181 -0.038158
3.73136 11.80635 7.63019 -0.081977 -0.069443 -0.160513
3.64832 12.01278 0.13379 0.016590 -0.070915 -0.060249
7.89518 1.21692 10.72301 0.046671 0.061654 0.128169
6.09725 7.84612 3.93606 -0.022718 0.061160 -0.031713
13.06609 1.23484 10.66646 0.045936 -0.024232 -0.019155
13.42142 11.98464 0.23201 -0.213543 -0.119101 -0.306343
-----------------------------------------------------------------------------------
total drift: 0.065757 -0.055133 -0.098998
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.2159228060 eV
energy without entropy= -1773.4068679135 energy(sigma->0) = -1773.27957118
d Force = 0.4180373E-02[ 0.207E-03, 0.815E-02] d Energy = 0.4111091E-02 0.693E-04
d Force = 0.3457665E+01[ 0.348E+01, 0.343E+01] d Ewald = 0.3457673E+01-0.833E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2916188E-01 (-0.6143020E+01)
number of electron 1151.9999801 magnetization
augmentation part 79.2585308 magnetization
free energy = -0.177318676737E+04 energy without entropy= -0.177337485775E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1184865E+00 (-0.1313009E+00)
number of electron 1151.9999801 magnetization
augmentation part 79.2707334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
0.8273
free energy = -0.177330525388E+04 energy without entropy= -0.177349383057E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7900794E-02 (-0.2316221E-02)
number of electron 1151.9999801 magnetization
augmentation part 79.2635177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
1.0053 1.8691
free energy = -0.177329735309E+04 energy without entropy= -0.177348685067E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4183648E-02 (-0.2425555E-02)
number of electron 1151.9999801 magnetization
augmentation part 79.2573886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
2.0627 0.9703 0.6276
free energy = -0.177329316944E+04 energy without entropy= -0.177348527549E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1073318E-03 (-0.1008415E-02)
number of electron 1151.9999801 magnetization
augmentation part 79.2585279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
2.1371 0.8760 0.5597 0.5597
free energy = -0.177329327677E+04 energy without entropy= -0.177348568417E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1545290E-03 (-0.1382267E-03)
number of electron 1151.9999801 magnetization
augmentation part 79.2587468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
2.2367 0.8751 0.8751 0.8119 0.4695
free energy = -0.177329312224E+04 energy without entropy= -0.177348581565E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.6928733E-04 (-0.5473252E-04)
number of electron 1151.9999801 magnetization
augmentation part 79.2590084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
2.3555 1.1491 1.1491 0.7750 0.7750 0.4480
free energy = -0.177329305296E+04 energy without entropy= -0.177348606314E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2601836E-04 (-0.1801605E-04)
number of electron 1151.9999801 magnetization
augmentation part 79.2597035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
2.4201 1.2589 1.2589 0.9245 0.9245 0.6019 0.4767
free energy = -0.177329302694E+04 energy without entropy= -0.177348678239E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1239026E-04 (-0.9504198E-05)
number of electron 1151.9999801 magnetization
augmentation part 79.2596768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
2.4829 1.6890 0.9931 0.9931 1.0473 0.5686 0.5686 0.4653
free energy = -0.177329301455E+04 energy without entropy= -0.177348735682E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.7819617E-05 (-0.3276087E-05)
number of electron 1151.9999801 magnetization
augmentation part 79.2596768 magnetization
free energy = -0.177329300673E+04 energy without entropy= -0.177348777047E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7468 2 -87.8114 3 -87.6582 4 -87.6796 5 -87.3249
6 -87.4440 7 -87.4717 8 -87.1660 9 -87.6473 10 -87.2850
11 -87.6177 12 -87.6746 13 -87.0349 14 -87.5939 15 -87.4960
16 -87.7215 17 -87.2824 18 -87.3856 19 -87.7248 20 -87.8081
21 -87.1835 22 -87.3637 23 -87.6965 24 -87.7596 25 -87.7155
26 -87.7259 27 -87.7249 28 -87.6836 29 -87.7315 30 -87.3073
31 -87.6222 32 -87.1501 33 -87.6490 34 -87.6101 35 -87.2458
36 -87.1716 37 -87.7129 38 -87.6332 39 -87.7364 40 -87.6989
41 -87.7515 42 -87.6680 43 -87.7965 44 -87.7131 45 -87.7618
46 -87.6630 47 -87.8558 48 -87.7548 49 -87.6610 50 -87.1069
51 -87.6113 52 -87.5583 53 -87.6997 54 -87.3700 55 -87.5294
56 -87.1781 57 -87.6606 58 -87.5716 59 -87.5673 60 -87.6401
61 -87.6077 62 -87.6536 63 -87.6685 64 -87.6463 65 -87.1861
66 -87.6315 67 -87.6008 68 -87.6126 69 -87.6695 70 -87.3381
71 -87.8393 72 -87.7745 73 -73.5729 74 -73.5941 75 -73.5624
76 -73.5425 77 -73.5620 78 -73.5123 79 -73.5107 80 -73.5147
81 -73.4665 82 -73.4921 83 -73.5066 84 -73.2931 85 -73.5640
86 -73.6557 87 -73.5526 88 -73.4623 89 -73.4982 90 -73.6575
91 -73.4983 92 -73.5303 93 -73.3724 94 -73.3425 95 -73.5334
96 -73.2276 97 -73.5907 98 -73.5905 99 -73.4770 100 -73.5777
101 -73.5256 102 -73.5470 103 -73.5009 104 -73.5178 105 -73.7610
106 -73.5974 107 -73.7244 108 -73.4980 109 -73.4501 110 -73.4940
111 -73.4649 112 -73.6389 113 -73.7460 114 -73.7344 115 -73.4939
116 -73.5930 117 -73.5739 118 -73.6479 119 -73.5709 120 -73.5247
121 -73.5625 122 -73.5327 123 -73.6880 124 -73.7040 125 -73.5831
126 -73.4473 127 -73.4589 128 -73.3184 129 -73.4592 130 -73.6936
131 -73.6577 132 -73.4115 133 -73.4644 134 -73.5040 135 -73.4663
136 -73.6775 137 -73.4521 138 -73.5884 139 -73.5577 140 -73.5882
141 -73.5869 142 -73.5548 143 -73.6024 144 -73.5754 145 -73.5210
146 -73.5196 147 -73.5676 148 -73.7175 149 -73.6235 150 -73.5174
151 -73.6608 152 -73.6013 153 -73.5584 154 -73.6268 155 -73.6014
156 -73.7295 157 -73.4735 158 -73.6988 159 -73.7542 160 -73.5909
161 -73.5057 162 -73.5851 163 -73.3762 164 -73.5221 165 -73.4108
166 -73.5250 167 -73.4594 168 -73.3894 169 -73.5752 170 -73.6281
171 -73.5420 172 -73.5091 173 -73.4305 174 -73.3636 175 -73.5182
176 -73.5856 177 -73.5497 178 -73.4920 179 -73.5068 180 -73.5612
181 -73.5902 182 -73.4938 183 -73.5687 184 -73.5236 185 -73.5324
186 -73.6057 187 -73.5742 188 -73.5559 189 -73.4863 190 -73.5559
191 -73.5550 192 -73.5402 193 -73.4968 194 -73.5655 195 -73.4297
196 -73.3419 197 -73.5467 198 -73.5845 199 -73.5245 200 -73.6059
201 -73.5466 202 -73.5713 203 -73.6229 204 -73.5815 205 -73.6717
206 -73.7693 207 -73.5024 208 -50.8265 209 -50.9105 210 -50.8691
211 -50.8776 212 -50.9448 213 -50.8796 214 -50.7756 215 -50.9725
216 -50.7973 217 -35.0293 218 -35.1389 219 -35.0575 220 -35.2083
221 -35.2267 222 -35.1267 223 -35.0131 224 -35.1526 225 -35.0291
226 -35.0401 227 -35.0653 228 -35.0298 229 -35.1220 230 -35.0738
231 -35.0612 232 -35.0242 233 -35.1081 234 -34.9066
E-fermi : 0.2760 XC(G=0): -8.4362 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2205 2.00000
2 -19.0705 2.00000
3 -19.0524 2.00000
4 -19.0130 2.00000
5 -19.0018 2.00000
6 -18.9737 2.00000
7 -18.9503 2.00000
8 -18.9045 2.00000
9 -18.8731 2.00000
10 -18.8651 2.00000
11 -18.8566 2.00000
12 -18.8447 2.00000
13 -18.8138 2.00000
14 -18.8020 2.00000
15 -18.7945 2.00000
16 -18.7555 2.00000
17 -18.7243 2.00000
18 -18.7122 2.00000
19 -18.7009 2.00000
20 -18.6820 2.00000
21 -18.6645 2.00000
22 -18.6445 2.00000
23 -18.6300 2.00000
24 -18.5933 2.00000
25 -18.5838 2.00000
26 -18.5647 2.00000
27 -18.5265 2.00000
28 -18.4849 2.00000
29 -18.4489 2.00000
30 -18.4335 2.00000
31 -18.4088 2.00000
32 -18.3657 2.00000
33 -18.3547 2.00000
34 -18.3285 2.00000
35 -18.3083 2.00000
36 -18.2614 2.00000
37 -18.2522 2.00000
38 -18.2262 2.00000
39 -18.1975 2.00000
40 -18.1343 2.00000
41 -18.1201 2.00000
42 -18.1075 2.00000
43 -18.0552 2.00000
44 -18.0347 2.00000
45 -17.9938 2.00000
46 -17.9714 2.00000
47 -17.9376 2.00000
48 -17.9092 2.00000
49 -17.8978 2.00000
50 -17.8801 2.00000
51 -17.8530 2.00000
52 -17.8360 2.00000
53 -17.8023 2.00000
54 -17.7874 2.00000
55 -17.7804 2.00000
56 -17.7622 2.00000
57 -17.7526 2.00000
58 -17.7302 2.00000
59 -17.7207 2.00000
60 -17.7071 2.00000
61 -17.6933 2.00000
62 -17.6612 2.00000
63 -17.6417 2.00000
64 -17.6302 2.00000
65 -17.6129 2.00000
66 -17.5939 2.00000
67 -17.5490 2.00000
68 -17.4904 2.00000
69 -17.4666 2.00000
70 -17.4517 2.00000
71 -17.4169 2.00000
72 -17.4038 2.00000
73 -17.3868 2.00000
74 -17.3653 2.00000
75 -17.3578 2.00000
76 -17.3502 2.00000
77 -17.3493 2.00000
78 -17.3440 2.00000
79 -17.3289 2.00000
80 -17.3162 2.00000
81 -17.3112 2.00000
82 -17.3034 2.00000
83 -17.3010 2.00000
84 -17.2939 2.00000
85 -17.2891 2.00000
86 -17.2817 2.00000
87 -17.2773 2.00000
88 -17.2734 2.00000
89 -17.2658 2.00000
90 -17.2636 2.00000
91 -17.2561 2.00000
92 -17.2552 2.00000
93 -17.2492 2.00000
94 -17.2422 2.00000
95 -17.2405 2.00000
96 -17.2331 2.00000
97 -17.2306 2.00000
98 -17.2260 2.00000
99 -17.2225 2.00000
100 -17.2176 2.00000
101 -17.2111 2.00000
102 -17.2036 2.00000
103 -17.2012 2.00000
104 -17.1970 2.00000
105 -17.1923 2.00000
106 -17.1864 2.00000
107 -17.1822 2.00000
108 -17.1762 2.00000
109 -17.1727 2.00000
110 -17.1708 2.00000
111 -17.1654 2.00000
112 -17.1604 2.00000
113 -17.1558 2.00000
114 -17.1531 2.00000
115 -17.1513 2.00000
116 -17.1464 2.00000
117 -17.1435 2.00000
118 -17.1381 2.00000
119 -17.1333 2.00000
120 -17.1282 2.00000
121 -17.1248 2.00000
122 -17.1169 2.00000
123 -17.1124 2.00000
124 -17.1038 2.00000
125 -17.1004 2.00000
126 -17.0943 2.00000
127 -17.0878 2.00000
128 -17.0869 2.00000
129 -17.0819 2.00000
130 -17.0776 2.00000
131 -17.0727 2.00000
132 -17.0635 2.00000
133 -17.0171 2.00000
134 -16.9605 2.00000
135 -16.9188 2.00000
136 -10.5124 2.00000
137 -10.4704 2.00000
138 -10.4582 2.00000
139 -10.4120 2.00000
140 -10.3710 2.00000
141 -10.3624 2.00000
142 -10.3151 2.00000
143 -10.3067 2.00000
144 -10.3008 2.00000
145 -9.1881 2.00000
146 -8.7576 2.00000
147 -8.7198 2.00000
148 -8.6736 2.00000
149 -8.6479 2.00000
150 -8.5481 2.00000
151 -8.5128 2.00000
152 -8.4118 2.00000
153 -8.3690 2.00000
154 -8.3225 2.00000
155 -8.3110 2.00000
156 -8.2943 2.00000
157 -8.2818 2.00000
158 -8.2123 2.00000
159 -8.1742 2.00000
160 -8.1509 2.00000
161 -8.1200 2.00000
162 -8.0974 2.00000
163 -8.0484 2.00000
164 -7.9423 2.00000
165 -7.9052 2.00000
166 -7.8788 2.00000
167 -7.8476 2.00000
168 -7.8394 2.00000
169 -7.8100 2.00000
170 -7.7263 2.00000
171 -7.7083 2.00000
172 -7.6590 2.00000
173 -7.6026 2.00000
174 -7.5501 2.00000
175 -7.4724 2.00000
176 -7.2650 2.00000
177 -7.2207 2.00000
178 -7.2016 2.00000
179 -7.1891 2.00000
180 -7.1372 2.00000
181 -7.1123 2.00000
182 -7.0869 2.00000
183 -7.0457 2.00000
184 -6.9549 2.00000
185 -6.9257 2.00000
186 -6.6558 2.00000
187 -6.6180 2.00000
188 -6.5957 2.00000
189 -6.5480 2.00000
190 -6.4913 2.00000
191 -6.4681 2.00000
192 -6.4481 2.00000
193 -6.4407 2.00000
194 -6.4112 2.00000
195 -6.3995 2.00000
196 -6.3603 2.00000
197 -6.2796 2.00000
198 -6.2630 2.00000
199 -6.2339 2.00000
200 -6.2046 2.00000
201 -6.1669 2.00000
202 -6.0890 2.00000
203 -6.0831 2.00000
204 -6.0526 2.00000
205 -6.0412 2.00000
206 -6.0180 2.00000
207 -5.9637 2.00000
208 -5.9278 2.00000
209 -5.9122 2.00000
210 -5.8824 2.00000
211 -5.7926 2.00000
212 -5.7637 2.00000
213 -5.7014 2.00000
214 -5.7001 2.00000
215 -5.6628 2.00000
216 -5.6091 2.00000
217 -5.4721 2.00000
218 -5.4552 2.00000
219 -5.4326 2.00000
220 -5.3844 2.00000
221 -5.3645 2.00000
222 -5.3552 2.00000
223 -5.3503 2.00000
224 -5.3323 2.00000
225 -5.3307 2.00000
226 -5.3033 2.00000
227 -5.2975 2.00000
228 -5.2776 2.00000
229 -5.2750 2.00000
230 -5.2550 2.00000
231 -5.2417 2.00000
232 -5.2293 2.00000
233 -5.2211 2.00000
234 -5.2176 2.00000
235 -5.2027 2.00000
236 -5.1980 2.00000
237 -5.1835 2.00000
238 -5.1808 2.00000
239 -5.1676 2.00000
240 -5.1531 2.00000
241 -5.1381 2.00000
242 -5.1339 2.00000
243 -5.1295 2.00000
244 -5.1270 2.00000
245 -5.1119 2.00000
246 -5.1077 2.00000
247 -5.0966 2.00000
248 -5.0952 2.00000
249 -5.0821 2.00000
250 -5.0778 2.00000
251 -5.0680 2.00000
252 -5.0622 2.00000
253 -5.0549 2.00000
254 -5.0473 2.00000
255 -5.0362 2.00000
256 -5.0298 2.00000
257 -5.0215 2.00000
258 -5.0117 2.00000
259 -4.9951 2.00000
260 -4.9942 2.00000
261 -4.9920 2.00000
262 -4.9687 2.00000
263 -4.9601 2.00000
264 -4.9538 2.00000
265 -4.9509 2.00000
266 -4.9375 2.00000
267 -4.9329 2.00000
268 -4.9138 2.00000
269 -4.9092 2.00000
270 -4.8998 2.00000
271 -4.8738 2.00000
272 -4.8663 2.00000
273 -4.8561 2.00000
274 -4.8459 2.00000
275 -4.8359 2.00000
276 -4.8194 2.00000
277 -4.7940 2.00000
278 -4.7697 2.00000
279 -4.7470 2.00000
280 -3.7220 2.00000
281 -3.6551 2.00000
282 -3.6038 2.00000
283 -3.6034 2.00000
284 -3.5823 2.00000
285 -3.5332 2.00000
286 -3.5121 2.00000
287 -3.4799 2.00000
288 -3.4675 2.00000
289 -3.4533 2.00000
290 -3.4076 2.00000
291 -3.3941 2.00000
292 -3.3604 2.00000
293 -3.3486 2.00000
294 -3.3300 2.00000
295 -3.2952 2.00000
296 -3.2871 2.00000
297 -3.2220 2.00000
298 -3.0525 2.00000
299 -3.0377 2.00000
300 -3.0286 2.00000
301 -3.0050 2.00000
302 -2.9926 2.00000
303 -2.9830 2.00000
304 -2.9738 2.00000
305 -2.9324 2.00000
306 -2.9309 2.00000
307 -2.9232 2.00000
308 -2.9105 2.00000
309 -2.9096 2.00000
310 -2.8968 2.00000
311 -2.8896 2.00000
312 -2.8841 2.00000
313 -2.8740 2.00000
314 -2.8674 2.00000
315 -2.8543 2.00000
316 -2.8471 2.00000
317 -2.8188 2.00000
318 -2.8110 2.00000
319 -2.7952 2.00000
320 -2.7853 2.00000
321 -2.7660 2.00000
322 -2.7399 2.00000
323 -2.7356 2.00000
324 -2.7276 2.00000
325 -2.7059 2.00000
326 -2.6947 2.00000
327 -2.6852 2.00000
328 -2.6584 2.00000
329 -2.6517 2.00000
330 -2.6303 2.00000
331 -2.6232 2.00000
332 -2.6120 2.00000
333 -2.5932 2.00000
334 -2.5875 2.00000
335 -2.5678 2.00000
336 -2.5576 2.00000
337 -2.5469 2.00000
338 -2.5371 2.00000
339 -2.5171 2.00000
340 -2.5128 2.00000
341 -2.5077 2.00000
342 -2.4996 2.00000
343 -2.4841 2.00000
344 -2.4757 2.00000
345 -2.4708 2.00000
346 -2.4518 2.00000
347 -2.4499 2.00000
348 -2.4394 2.00000
349 -2.4360 2.00000
350 -2.4110 2.00000
351 -2.3953 2.00000
352 -2.3917 2.00000
353 -2.3810 2.00000
354 -2.3808 2.00000
355 -2.3595 2.00000
356 -2.3466 2.00000
357 -2.3409 2.00000
358 -2.3391 2.00000
359 -2.3189 2.00000
360 -2.3134 2.00000
361 -2.2928 2.00000
362 -2.2797 2.00000
363 -2.2724 2.00000
364 -2.2566 2.00000
365 -2.2468 2.00000
366 -2.2280 2.00000
367 -2.2121 2.00000
368 -2.2057 2.00000
369 -2.1745 2.00000
370 -2.1689 2.00000
371 -2.1458 2.00000
372 -2.1422 2.00000
373 -2.1243 2.00000
374 -2.1215 2.00000
375 -2.1131 2.00000
376 -2.1002 2.00000
377 -2.0874 2.00000
378 -2.0799 2.00000
379 -2.0732 2.00000
380 -2.0630 2.00000
381 -2.0443 2.00000
382 -2.0405 2.00000
383 -2.0341 2.00000
384 -2.0294 2.00000
385 -2.0197 2.00000
386 -2.0041 2.00000
387 -2.0016 2.00000
388 -1.9934 2.00000
389 -1.9839 2.00000
390 -1.9776 2.00000
391 -1.9537 2.00000
392 -1.9459 2.00000
393 -1.9444 2.00000
394 -1.9331 2.00000
395 -1.9114 2.00000
396 -1.9020 2.00000
397 -1.8929 2.00000
398 -1.8836 2.00000
399 -1.8764 2.00000
400 -1.8681 2.00000
401 -1.8597 2.00000
402 -1.8511 2.00000
403 -1.8375 2.00000
404 -1.8313 2.00000
405 -1.8284 2.00000
406 -1.8156 2.00000
407 -1.8124 2.00000
408 -1.7975 2.00000
409 -1.7929 2.00000
410 -1.7783 2.00000
411 -1.7717 2.00000
412 -1.7635 2.00000
413 -1.7577 2.00000
414 -1.7382 2.00000
415 -1.7311 2.00000
416 -1.7152 2.00000
417 -1.7051 2.00000
418 -1.6965 2.00000
419 -1.6857 2.00000
420 -1.6841 2.00000
421 -1.6781 2.00000
422 -1.6636 2.00000
423 -1.6532 2.00000
424 -1.6439 2.00000
425 -1.6382 2.00000
426 -1.6326 2.00000
427 -1.6124 2.00000
428 -1.6107 2.00000
429 -1.5975 2.00000
430 -1.5896 2.00000
431 -1.5779 2.00000
432 -1.5729 2.00000
433 -1.5700 2.00000
434 -1.5656 2.00000
435 -1.5580 2.00000
436 -1.5405 2.00000
437 -1.5232 2.00000
438 -1.5121 2.00000
439 -1.5005 2.00000
440 -1.4863 2.00000
441 -1.4760 2.00000
442 -1.4695 2.00000
443 -1.4516 2.00000
444 -1.4300 2.00000
445 -1.4165 2.00000
446 -1.4059 2.00000
447 -1.3995 2.00000
448 -1.3770 2.00000
449 -1.3719 2.00000
450 -1.3664 2.00000
451 -1.3585 2.00000
452 -1.3503 2.00000
453 -1.3389 2.00000
454 -1.3332 2.00000
455 -1.3244 2.00000
456 -1.3130 2.00000
457 -1.3018 2.00000
458 -1.2935 2.00000
459 -1.2870 2.00000
460 -1.2765 2.00000
461 -1.2611 2.00000
462 -1.2505 2.00000
463 -1.2287 2.00000
464 -1.2178 2.00000
465 -1.2163 2.00000
466 -1.2097 2.00000
467 -1.2038 2.00000
468 -1.1903 2.00000
469 -1.1771 2.00000
470 -1.1659 2.00000
471 -1.1471 2.00000
472 -1.1311 2.00000
473 -1.1181 2.00000
474 -1.1038 2.00000
475 -1.0868 2.00000
476 -1.0821 2.00000
477 -1.0666 2.00000
478 -1.0558 2.00000
479 -1.0476 2.00000
480 -1.0151 2.00000
481 -1.0099 2.00000
482 -1.0013 2.00000
483 -0.9783 2.00000
484 -0.9656 2.00000
485 -0.9592 2.00000
486 -0.9358 2.00000
487 -0.9332 2.00000
488 -0.9233 2.00000
489 -0.9114 2.00000
490 -0.9029 2.00000
491 -0.8856 2.00000
492 -0.8791 2.00000
493 -0.8756 2.00000
494 -0.8669 2.00000
495 -0.8549 2.00000
496 -0.8375 2.00000
497 -0.8291 2.00000
498 -0.8133 2.00000
499 -0.8109 2.00000
500 -0.8018 2.00000
501 -0.7940 2.00000
502 -0.7850 2.00000
503 -0.7801 2.00000
504 -0.7633 2.00000
505 -0.7430 2.00000
506 -0.7383 2.00000
507 -0.7364 2.00000
508 -0.7276 2.00000
509 -0.7128 2.00000
510 -0.7108 2.00000
511 -0.7018 2.00000
512 -0.6943 2.00000
513 -0.6854 2.00000
514 -0.6798 2.00000
515 -0.6635 2.00000
516 -0.6602 2.00000
517 -0.6480 2.00000
518 -0.6286 2.00000
519 -0.6198 2.00000
520 -0.6063 2.00000
521 -0.5998 2.00000
522 -0.5927 2.00000
523 -0.5735 2.00000
524 -0.5709 2.00000
525 -0.5625 2.00000
526 -0.5607 2.00000
527 -0.5373 2.00000
528 -0.5238 2.00000
529 -0.5203 2.00000
530 -0.5154 2.00000
531 -0.4962 2.00000
532 -0.4872 2.00000
533 -0.4752 2.00000
534 -0.4410 2.00000
535 -0.4364 2.00001
536 -0.4314 2.00001
537 -0.4223 2.00001
538 -0.4179 2.00001
539 -0.4052 2.00002
540 -0.3936 2.00002
541 -0.3864 2.00003
542 -0.3678 2.00005
543 -0.3577 2.00007
544 -0.3470 2.00010
545 -0.3328 2.00015
546 -0.3268 2.00017
547 -0.3224 2.00020
548 -0.3024 2.00034
549 -0.2943 2.00042
550 -0.2894 2.00048
551 -0.2747 2.00069
552 -0.2650 2.00088
553 -0.2532 2.00118
554 -0.2406 2.00159
555 -0.2328 2.00190
556 -0.2199 2.00254
557 -0.2102 2.00314
558 -0.1820 2.00562
559 -0.1661 2.00764
560 -0.1298 2.01456
561 -0.1146 2.01857
562 -0.1010 2.02277
563 -0.0974 2.02399
564 -0.0802 2.03036
565 -0.0691 2.03493
566 -0.0408 2.04763
567 -0.0270 2.05397
568 0.0040 2.06626
569 0.0222 2.07035
570 0.0796 2.04631
571 0.0802 2.04553
572 0.0877 2.03581
573 0.1186 1.97309
574 0.1334 1.92868
575 0.1562 1.83902
576 0.1794 1.72091
577 5.6892 0.00000
578 6.6796 0.00000
579 6.7130 0.00000
580 6.7344 0.00000
581 6.7533 0.00000
582 6.8313 0.00000
583 6.8752 0.00000
584 7.3309 0.00000
585 7.3979 0.00000
586 7.4231 0.00000
587 7.4573 0.00000
588 7.4677 0.00000
589 7.4832 0.00000
590 7.5077 0.00000
591 7.5113 0.00000
592 7.5370 0.00000
593 7.5692 0.00000
594 7.6067 0.00000
595 7.6375 0.00000
596 7.9164 0.00000
597 7.9482 0.00000
598 7.9786 0.00000
599 8.0070 0.00000
600 8.0488 0.00000
601 8.0643 0.00000
602 8.0728 0.00000
603 8.1320 0.00000
604 8.1511 0.00000
605 8.1730 0.00000
606 8.2092 0.00000
607 8.2294 0.00000
608 8.2630 0.00000
609 8.2991 0.00000
610 8.3327 0.00000
611 8.3410 0.00000
612 8.3843 0.00000
613 8.4062 0.00000
614 8.4285 0.00000
615 8.4509 0.00000
616 8.4583 0.00000
617 8.5003 0.00000
618 8.5101 0.00000
619 8.5645 0.00000
620 8.5901 0.00000
621 8.6051 0.00000
622 8.6386 0.00000
623 8.6484 0.00000
624 8.6597 0.00000
625 8.6905 0.00000
626 8.7100 0.00000
627 8.7342 0.00000
628 8.7444 0.00000
629 8.7638 0.00000
630 8.7678 0.00000
631 8.7855 0.00000
632 8.8092 0.00000
633 8.8441 0.00000
634 8.8835 0.00000
635 8.9092 0.00000
636 8.9176 0.00000
637 8.9414 0.00000
638 8.9594 0.00000
639 8.9778 0.00000
640 9.0016 0.00000
641 9.0123 0.00000
642 9.0246 0.00000
643 9.0579 0.00000
644 9.0654 0.00000
645 9.0799 0.00000
646 9.0950 0.00000
647 9.1110 0.00000
648 9.1148 0.00000
649 9.1422 0.00000
650 9.1441 0.00000
651 9.1866 0.00000
652 9.1991 0.00000
653 9.2129 0.00000
654 9.2262 0.00000
655 9.2388 0.00000
656 9.2451 0.00000
657 9.2778 0.00000
658 9.2897 0.00000
659 9.3065 0.00000
660 9.3190 0.00000
661 9.3328 0.00000
662 9.3464 0.00000
663 9.3516 0.00000
664 9.3665 0.00000
665 9.3840 0.00000
666 9.3950 0.00000
667 9.4032 0.00000
668 9.4342 0.00000
669 9.4407 0.00000
670 9.4539 0.00000
671 9.4702 0.00000
672 9.4839 0.00000
673 9.5093 0.00000
674 9.5176 0.00000
675 9.5266 0.00000
676 9.5370 0.00000
677 9.5517 0.00000
678 9.5577 0.00000
679 9.5935 0.00000
680 9.6016 0.00000
681 9.6078 0.00000
682 9.6149 0.00000
683 9.6247 0.00000
684 9.6489 0.00000
685 9.6547 0.00000
686 9.6698 0.00000
687 9.6852 0.00000
688 9.7037 0.00000
689 9.7098 0.00000
690 9.7258 0.00000
691 9.7328 0.00000
692 9.7468 0.00000
693 9.7617 0.00000
694 9.7680 0.00000
695 9.7849 0.00000
696 9.8038 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.903 26.376 0.000 -0.002 -0.000 0.001 -0.003 -0.001
26.376 36.809 0.001 -0.003 -0.001 0.001 -0.005 -0.001
0.000 0.001 4.236 -0.000 0.000 7.897 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.897 -0.000
-0.000 -0.001 0.000 -0.000 4.235 0.000 -0.000 7.897
0.001 0.001 7.897 -0.001 0.000 14.735 -0.001 0.001
-0.003 -0.005 -0.001 7.897 -0.000 -0.001 14.735 -0.001
-0.001 -0.001 0.000 -0.000 7.897 0.001 -0.001 14.734
total augmentation occupancy for first ion, spin component: 1
13.096 -6.923 0.132 0.162 0.197 -0.051 -0.065 -0.078
-6.923 3.791 -0.088 -0.091 -0.123 0.031 0.036 0.046
0.132 -0.088 5.965 0.051 -0.286 -1.960 -0.016 0.111
0.162 -0.091 0.051 6.402 -0.124 -0.016 -2.136 0.044
0.197 -0.123 -0.286 -0.124 5.720 0.110 0.044 -1.866
-0.051 0.031 -1.960 -0.016 0.110 0.664 0.006 -0.042
-0.065 0.036 -0.016 -2.136 0.044 0.006 0.732 -0.016
-0.078 0.046 0.111 0.044 -1.866 -0.042 -0.016 0.628
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13840.79141-13489.74597-11139.05412 159.00206 350.05009 153.20267
Hartree 9386.29896 9506.10218 10038.24073 75.69243 167.80422 63.41935
E(xc) -5308.13614 -5307.48895 -5304.60146 0.13463 0.34526 0.18477
Local -12372.21699-12798.50333-15472.72923 -230.70669 -493.04472 -202.50537
n-local -1146.00938 -1146.84958 -1058.64868 2.47263 3.28683 1.33077
augment 587.54785 586.14581 566.38034 -0.49885 -1.69929 -0.96107
Kinetic 21252.37985 21204.12645 20836.68987 -5.11328 -40.63733 -22.05279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2812634 -17.5673940 -105.0765554 0.9829393 -13.8949469 -7.3816806
in kB -6.1604263 -8.8120117 -52.7076374 0.4930539 -6.9698690 -3.7027379
external PRESSURE = -22.5600251 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.121E+01 -.169E+02 0.110E+02 -.877E+00 0.169E+02 -.102E+02 -.400E+00 0.853E-01 -.809E+00 0.111E-02 -.743E-02 -.515E-02
0.804E+01 -.420E+01 -.559E+01 -.853E+01 0.581E+01 0.595E+01 0.502E+00 -.171E+01 -.475E+00 -.346E-02 -.169E-02 0.522E-02
0.685E+01 0.122E+01 0.532E+01 -.636E+01 -.842E+00 -.475E+01 -.473E+00 -.461E+00 -.618E+00 0.290E-02 -.291E-02 -.144E-02
0.932E+01 -.527E+01 -.112E+02 -.999E+01 0.489E+01 0.109E+02 0.695E+00 0.380E+00 0.327E+00 0.852E-03 -.141E-02 0.438E-02
0.429E+02 -.478E+01 0.400E+02 -.448E+02 0.280E+01 -.426E+02 0.184E+01 0.195E+01 0.260E+01 -.565E-03 -.135E-02 0.467E-02
0.678E+01 -.518E+02 0.408E+02 -.903E+01 0.542E+02 -.440E+02 0.216E+01 -.236E+01 0.305E+01 -.364E-03 -.325E-02 -.354E-02
0.455E+01 0.160E+02 0.941E+01 -.381E+01 -.144E+02 -.853E+01 -.648E+00 -.173E+01 -.795E+00 -.216E-03 -.801E-03 0.447E-03
-.134E+02 0.525E+02 -.219E+02 0.114E+02 -.562E+02 0.230E+02 0.194E+01 0.364E+01 -.124E+01 -.700E-03 -.154E-02 -.375E-02
-.324E+01 0.821E+01 0.146E+01 0.229E+01 -.785E+01 -.147E+01 0.967E+00 -.209E+00 0.133E-01 0.168E-02 0.256E-02 -.628E-02
0.552E+02 0.442E+01 -.489E+02 -.566E+02 -.263E+01 0.512E+02 0.137E+01 -.169E+01 -.230E+01 -.481E-03 0.139E-02 0.491E-02
0.119E+02 0.338E+01 0.189E+01 -.111E+02 -.282E+01 -.182E+01 -.715E+00 -.720E+00 0.112E-01 0.286E-02 0.590E-02 -.311E-02
0.102E+02 -.713E+01 -.694E+01 -.107E+02 0.595E+01 0.617E+01 0.384E+00 0.120E+01 0.698E+00 0.346E-02 0.214E-02 0.423E-03
-.638E+02 0.686E+01 0.262E+02 0.670E+02 -.633E+01 -.268E+02 -.311E+01 -.415E+00 0.708E+00 0.799E-03 -.911E-03 0.618E-02
0.117E+02 0.113E+02 -.286E+01 -.110E+02 -.120E+02 0.232E+01 -.689E+00 0.676E+00 0.542E+00 0.230E-02 0.470E-03 -.534E-02
-.403E+01 0.490E+01 0.227E+01 0.420E+01 -.478E+01 -.295E+01 -.113E+00 -.161E+00 0.683E+00 0.485E-03 -.783E-04 0.172E-02
0.101E+02 -.717E+01 -.305E+01 -.105E+02 0.586E+01 0.282E+01 0.433E+00 0.128E+01 0.104E+00 -.109E-02 0.160E-02 -.100E-02
-.432E+02 0.128E+02 0.215E+02 0.474E+02 -.119E+02 -.228E+02 -.420E+01 -.838E+00 0.125E+01 -.196E-03 0.446E-02 -.659E-02
0.428E+02 0.560E+01 -.420E+02 -.452E+02 -.277E+01 0.447E+02 0.236E+01 -.283E+01 -.267E+01 -.143E-02 0.123E-02 0.165E-02
-.675E+01 0.511E+01 -.109E+02 0.555E+01 -.450E+01 0.987E+01 0.116E+01 -.606E+00 0.103E+01 0.143E-03 -.264E-02 -.375E-02
0.260E+02 -.196E+01 -.110E+02 -.243E+02 0.752E+00 0.935E+01 -.182E+01 0.127E+01 0.160E+01 -.127E-02 -.695E-03 -.110E-02
-.459E+02 0.745E+01 0.271E+02 0.506E+02 -.681E+01 -.281E+02 -.462E+01 -.560E+00 0.101E+01 0.174E-02 0.192E-02 0.554E-02
0.470E+02 0.670E+01 -.424E+02 -.487E+02 -.354E+01 0.445E+02 0.177E+01 -.317E+01 -.201E+01 -.624E-03 0.330E-02 -.860E-04
-.825E+00 -.733E+01 0.379E+01 0.814E-03 0.773E+01 -.447E+01 0.896E+00 -.369E+00 0.522E+00 -.336E-03 0.153E-02 0.275E-02
0.103E+02 -.567E+01 -.225E+01 -.937E+01 0.440E+01 0.200E+01 -.894E+00 0.129E+01 0.242E+00 -.159E-02 0.275E-04 -.509E-03
0.892E+01 -.213E+02 0.163E+02 -.759E+01 0.207E+02 -.153E+02 -.141E+01 0.568E+00 -.971E+00 0.779E-04 -.438E-02 -.552E-02
-.141E+02 -.772E+00 0.416E+01 0.130E+02 0.109E+01 -.304E+01 0.104E+01 -.231E+00 -.120E+01 -.398E-03 -.389E-03 0.578E-02
0.246E+01 0.127E+01 0.119E+02 -.273E+01 -.150E+01 -.115E+02 0.274E+00 0.111E+00 -.265E+00 -.840E-03 0.680E-03 -.321E-02
-.278E+01 0.368E+01 0.362E+01 0.273E+01 -.339E+01 -.368E+01 0.674E-01 -.329E+00 -.488E-02 -.372E-02 0.119E-02 0.240E-02
0.129E+02 -.854E+01 -.662E+01 -.114E+02 0.882E+01 0.674E+01 -.154E+01 -.264E+00 -.904E-01 -.303E-02 -.241E-03 0.628E-02
0.571E+00 -.529E+02 0.521E+02 -.334E+01 0.546E+02 -.545E+02 0.280E+01 -.159E+01 0.235E+01 -.102E-02 -.278E-02 -.480E-02
0.114E+02 0.100E+02 -.461E+01 -.109E+02 -.984E+01 0.531E+01 -.479E+00 -.246E+00 -.650E+00 -.298E-03 -.625E-03 0.364E-02
-.524E+01 0.577E+02 -.278E+02 0.394E+01 -.618E+02 0.286E+02 0.119E+01 0.402E+01 -.713E+00 0.190E-03 -.149E-02 -.176E-02
-.852E+01 0.543E+01 -.492E+01 0.779E+01 -.513E+01 0.389E+01 0.687E+00 -.295E+00 0.107E+01 0.829E-04 0.299E-02 -.395E-02
0.103E+02 0.671E+01 -.437E+01 -.845E+01 -.631E+01 0.299E+01 -.196E+01 -.488E+00 0.135E+01 -.130E-02 0.145E-02 0.572E-02
-.235E+02 0.686E+01 -.380E+02 0.259E+02 -.894E+01 0.411E+02 -.244E+01 0.210E+01 -.298E+01 -.406E-03 0.210E-02 -.275E-02
0.461E+02 -.117E+02 0.269E+02 -.503E+02 0.993E+01 -.283E+02 0.408E+01 0.173E+01 0.133E+01 -.364E-02 0.475E-03 -.170E-02
-.538E+01 0.963E+01 -.316E+01 0.413E+01 -.958E+01 0.261E+01 0.119E+01 0.549E-02 0.539E+00 -.167E-02 -.869E-03 0.335E-02
-.787E+01 0.115E+02 -.785E+01 0.777E+01 -.123E+02 0.753E+01 0.294E-01 0.779E+00 0.368E+00 -.152E-02 -.402E-03 -.505E-02
0.115E+02 0.318E+01 0.635E+00 -.111E+02 -.283E+01 -.499E+00 -.358E+00 -.388E+00 -.187E+00 -.245E-02 -.458E-03 0.241E-02
0.129E+01 0.557E+01 -.569E+00 -.973E+00 -.587E+01 0.634E+00 -.310E+00 0.257E+00 -.209E+00 -.804E-04 0.155E-03 0.179E-02
0.655E+01 -.450E+01 -.662E+01 -.608E+01 0.302E+01 0.626E+01 -.586E+00 0.147E+01 0.422E+00 -.739E-03 0.772E-03 -.416E-02
-.522E+01 0.335E+01 0.832E+01 0.487E+01 -.362E+01 -.810E+01 0.227E+00 0.280E+00 -.292E+00 -.220E-02 -.643E-03 0.394E-03
-.403E+01 0.988E+01 0.291E+01 0.274E+01 -.800E+01 -.261E+01 0.127E+01 -.202E+01 -.290E+00 -.231E-02 -.224E-02 -.535E-02
0.137E+02 0.112E+01 -.128E+02 -.118E+02 -.138E+01 0.116E+02 -.194E+01 0.206E+00 0.132E+01 -.759E-03 -.168E-02 -.492E-02
0.958E+01 0.875E+00 0.172E+01 -.886E+01 -.872E+00 -.194E+01 -.727E+00 -.202E-01 0.205E+00 -.384E-02 0.112E-02 0.389E-02
-.707E+01 0.500E+01 0.400E+00 0.753E+01 -.544E+01 -.900E-01 -.459E+00 0.489E+00 -.306E+00 -.764E-04 0.302E-02 0.318E-03
-.424E+01 -.647E+01 -.102E+01 0.368E+01 0.719E+01 0.795E+00 0.648E+00 -.706E+00 0.196E+00 -.273E-02 0.109E-02 0.435E-02
0.173E+01 -.107E+02 0.402E+01 -.628E+00 0.105E+02 -.319E+01 -.114E+01 0.279E+00 -.759E+00 0.101E-02 0.163E-02 0.225E-02
-.707E+00 -.150E+02 0.133E+02 0.168E+01 0.151E+02 -.126E+02 -.105E+01 -.141E+00 -.764E+00 0.993E-03 -.846E-02 -.735E-02
-.603E+02 -.368E+01 -.233E+02 0.642E+02 0.257E+01 0.249E+02 -.368E+01 0.103E+01 -.150E+01 0.524E-02 -.223E-02 0.745E-02
-.323E+01 -.535E+01 0.910E+01 0.349E+01 0.497E+01 -.878E+01 -.353E+00 0.308E+00 -.349E+00 -.145E-02 -.114E-02 -.383E-02
-.170E+02 0.599E+00 0.983E+00 0.162E+02 -.139E+01 -.548E+00 0.811E+00 0.824E+00 -.446E+00 0.242E-02 -.266E-02 0.589E-02
-.228E-02 -.166E+01 -.729E+01 0.192E+01 0.219E+01 0.717E+01 -.196E+01 -.642E+00 0.951E-01 0.311E-02 0.699E-03 0.823E-02
-.377E+01 -.607E+02 0.424E+02 0.136E+01 0.619E+02 -.449E+02 0.245E+01 -.105E+01 0.260E+01 -.142E-02 -.421E-02 -.640E-02
-.782E+00 0.149E+02 -.661E+01 0.927E+00 -.145E+02 0.747E+01 -.107E+00 -.411E+00 -.882E+00 0.200E-02 -.435E-03 0.522E-02
-.206E+02 0.554E+02 -.245E+02 0.188E+02 -.591E+02 0.252E+02 0.177E+01 0.350E+01 -.777E+00 -.196E-02 -.244E-02 -.375E-02
-.829E+01 0.656E+01 -.114E+01 0.786E+01 -.618E+01 0.104E+01 0.418E+00 -.327E+00 0.606E-01 -.203E-02 0.371E-02 -.786E-02
-.100E+02 0.716E+01 -.261E+01 0.116E+02 -.792E+01 0.186E+01 -.166E+01 0.751E+00 0.731E+00 0.261E-02 -.451E-03 0.959E-02
-.455E+00 0.191E+01 0.776E+01 0.466E+00 -.151E+01 -.745E+01 -.491E-01 -.418E+00 -.279E+00 -.190E-02 0.531E-02 -.480E-02
-.117E+02 -.388E+00 0.500E+01 0.111E+02 -.985E-01 -.495E+01 0.542E+00 0.543E+00 -.714E-01 -.131E-03 0.300E-02 0.129E-02
-.237E+02 -.215E+01 -.857E+01 0.222E+02 0.130E+01 0.782E+01 0.154E+01 0.902E+00 0.803E+00 0.374E-03 -.253E-02 0.668E-02
-.299E+01 0.692E+01 -.183E+01 0.345E+01 -.771E+01 0.200E+01 -.464E+00 0.801E+00 -.163E+00 -.761E-03 -.147E-03 -.914E-02
-.306E+01 0.326E+01 -.205E+01 0.328E+01 -.268E+01 0.238E+01 -.259E+00 -.581E+00 -.375E+00 0.157E-02 -.219E-02 0.434E-02
-.351E+01 0.889E+01 -.107E+02 0.386E+01 -.833E+01 0.102E+02 -.415E+00 -.576E+00 0.428E+00 0.161E-02 0.126E-02 -.117E-02
-.500E+02 0.919E+01 0.191E+02 0.548E+02 -.755E+01 -.202E+02 -.498E+01 -.152E+01 0.113E+01 0.312E-02 0.454E-02 -.513E-02
-.172E+02 0.328E+01 0.700E+01 0.172E+02 -.290E+01 -.643E+01 0.551E-01 -.352E+00 -.521E+00 0.367E-02 0.238E-02 0.257E-02
-.160E+02 -.380E+01 -.980E-01 0.149E+02 0.358E+01 -.211E+00 0.105E+01 0.194E+00 0.310E+00 0.973E-03 -.371E-02 -.753E-02
0.142E+01 0.125E+01 -.556E+01 -.210E+00 -.392E+00 0.569E+01 -.120E+01 -.886E+00 -.159E+00 0.289E-02 -.127E-03 -.400E-02
-.289E+01 -.644E+01 -.924E+00 0.383E+01 0.632E+01 0.111E+01 -.924E+00 0.100E+00 -.200E+00 0.184E-02 0.207E-02 0.626E-02
0.241E+02 -.575E+01 -.334E+02 -.260E+02 0.728E+01 0.372E+02 0.202E+01 -.138E+01 -.383E+01 0.368E-03 0.604E-02 0.217E-03
-.776E+01 -.116E+02 -.592E+01 0.720E+01 0.116E+02 0.510E+01 0.619E+00 0.444E-01 0.817E+00 0.127E-02 0.230E-02 0.680E-02
0.107E+02 0.442E+01 0.101E+02 -.919E+01 -.415E+01 -.940E+01 -.153E+01 -.140E+00 -.695E+00 0.196E-02 0.341E-03 0.188E-02
0.115E+02 -.642E+02 -.660E+02 -.142E+02 0.775E+02 0.816E+02 0.273E+01 -.133E+02 -.157E+02 0.971E-03 -.107E-01 -.482E-02
0.908E+01 0.248E+02 0.522E+02 -.751E+01 -.362E+02 -.679E+02 -.147E+01 0.114E+02 0.157E+02 -.243E-02 -.462E-02 0.594E-02
-.736E+01 -.491E+02 0.807E+02 0.985E+01 0.608E+02 -.960E+02 -.251E+01 -.118E+02 0.154E+02 0.241E-02 -.941E-02 -.852E-02
0.378E+02 0.343E+02 -.102E+03 -.389E+02 -.453E+02 0.119E+03 0.992E+00 0.109E+02 -.171E+02 -.853E-03 0.138E-02 0.909E-02
0.609E+02 -.314E+01 0.748E+02 -.739E+02 0.430E+01 -.903E+02 0.129E+02 -.111E+01 0.156E+02 0.176E-02 -.903E-03 -.685E-03
0.525E+02 0.166E+02 -.794E+02 -.649E+02 -.214E+02 0.949E+02 0.124E+02 0.489E+01 -.154E+02 0.447E-02 -.504E-02 0.593E-02
-.417E+01 -.693E+02 -.565E+02 0.148E+02 0.814E+02 0.702E+02 -.106E+02 -.121E+02 -.136E+02 -.469E-02 -.213E-02 0.815E-02
-.371E+02 -.644E+02 -.360E+02 0.515E+02 0.749E+02 0.493E+02 -.144E+02 -.106E+02 -.134E+02 -.145E-02 -.491E-03 0.319E-02
0.248E+02 -.226E+02 0.755E+02 -.293E+02 0.301E+02 -.881E+02 0.447E+01 -.756E+01 0.126E+02 -.509E-03 -.176E-02 0.591E-02
0.650E+00 0.972E+02 -.735E+02 0.134E+01 -.112E+03 0.909E+02 -.203E+01 0.144E+02 -.175E+02 0.134E-02 -.198E-02 -.830E-02
0.478E+02 0.348E+02 0.404E+02 -.585E+02 -.389E+02 -.530E+02 0.107E+02 0.416E+01 0.127E+02 -.136E-02 -.130E-02 0.141E-03
0.365E+02 -.128E+02 -.691E+02 -.464E+02 0.202E+02 0.844E+02 0.979E+01 -.741E+01 -.154E+02 -.214E-02 -.153E-02 -.501E-02
-.423E+02 -.571E+01 -.445E+02 0.541E+02 -.952E+00 0.606E+02 -.118E+02 0.669E+01 -.162E+02 0.167E-03 -.828E-02 -.670E-02
-.276E+02 -.380E+02 0.898E+02 0.391E+02 0.385E+02 -.105E+03 -.116E+02 -.473E+00 0.156E+02 -.172E-02 -.826E-02 -.950E-02
-.492E+01 -.251E+02 -.519E+02 0.669E+01 0.352E+02 0.650E+02 -.171E+01 -.101E+02 -.131E+02 0.490E-02 0.101E-02 -.555E-02
0.178E+02 0.656E+02 0.567E+02 -.137E+02 -.799E+02 -.746E+02 -.415E+01 0.143E+02 0.179E+02 0.382E-02 0.364E-02 0.488E-02
0.134E+02 -.410E+02 0.642E+02 -.152E+02 0.522E+02 -.785E+02 0.175E+01 -.112E+02 0.144E+02 0.273E-02 0.847E-02 -.756E-02
0.298E+02 0.198E+02 -.827E+02 -.302E+02 -.302E+02 0.969E+02 0.385E+00 0.104E+02 -.141E+02 0.116E-02 0.150E-02 0.244E-02
0.458E+02 -.453E+02 0.778E+02 -.598E+02 0.550E+02 -.955E+02 0.140E+02 -.960E+01 0.177E+02 0.419E-02 0.515E-02 -.270E-02
0.576E+02 0.285E+02 -.931E+02 -.718E+02 -.351E+02 0.112E+03 0.142E+02 0.658E+01 -.191E+02 0.611E-02 0.545E-02 0.208E-02
-.102E+03 0.428E+02 0.760E+02 0.118E+03 -.497E+02 -.940E+02 -.159E+02 0.700E+01 0.180E+02 0.420E-02 0.261E-03 0.138E-01
-.291E+02 -.173E+02 -.220E+02 0.318E+02 0.266E+02 0.322E+02 -.272E+01 -.911E+01 -.104E+02 -.139E-02 -.165E-02 0.335E-02
0.869E+01 0.535E+02 0.716E+02 -.775E+01 -.662E+02 -.885E+02 -.915E+00 0.128E+02 0.169E+02 -.290E-03 0.350E-03 -.413E-02
0.339E+02 -.184E+02 0.653E+02 -.481E+02 0.245E+02 -.788E+02 0.142E+02 -.606E+01 0.135E+02 0.184E-02 -.292E-02 0.672E-02
0.480E+02 0.234E+02 -.890E+02 -.535E+02 -.341E+02 0.105E+03 0.547E+01 0.108E+02 -.162E+02 -.306E-03 0.592E-02 -.146E-02
0.620E+02 -.213E+02 0.701E+02 -.747E+02 0.272E+02 -.845E+02 0.127E+02 -.595E+01 0.144E+02 -.348E-02 0.689E-03 0.205E-02
0.416E+02 0.413E+02 -.575E+02 -.526E+02 -.509E+02 0.698E+02 0.111E+02 0.962E+01 -.123E+02 -.184E-02 0.101E-02 -.135E-02
-.300E+02 -.166E+02 -.645E+02 0.428E+02 0.244E+02 0.789E+02 -.127E+02 -.782E+01 -.144E+02 0.496E-02 0.270E-02 -.847E-02
-.422E+02 0.281E+02 0.693E+02 0.549E+02 -.324E+02 -.858E+02 -.126E+02 0.431E+01 0.165E+02 0.124E-04 0.971E-03 -.136E-01
-.238E+02 -.450E+02 -.445E+02 0.296E+02 0.562E+02 0.595E+02 -.584E+01 -.110E+02 -.150E+02 0.240E-02 0.105E-01 -.850E-02
-.417E+01 0.647E+02 0.515E+02 0.118E+02 -.772E+02 -.687E+02 -.763E+01 0.125E+02 0.172E+02 -.205E-02 0.104E-02 -.110E-02
0.280E+02 -.108E+02 0.579E+02 -.368E+02 0.179E+02 -.718E+02 0.874E+01 -.718E+01 0.139E+02 -.803E-03 -.151E-02 -.804E-02
0.228E+02 0.246E+02 -.654E+02 -.244E+02 -.344E+02 0.788E+02 0.159E+01 0.983E+01 -.134E+02 -.476E-02 -.115E-02 0.379E-02
0.719E+02 -.288E+02 0.802E+02 -.872E+02 0.362E+02 -.999E+02 0.154E+02 -.746E+01 0.197E+02 -.290E-02 -.359E-02 -.522E-02
0.517E+02 0.358E+02 -.761E+02 -.627E+02 -.430E+02 0.912E+02 0.111E+02 0.721E+01 -.151E+02 0.520E-03 -.136E-03 -.236E-02
-.845E+02 0.165E+02 0.715E+02 0.984E+02 -.199E+02 -.867E+02 -.139E+02 0.341E+01 0.151E+02 0.607E-02 0.427E-02 0.744E-02
-.553E+02 -.302E+02 -.279E+02 0.650E+02 0.378E+02 0.402E+02 -.963E+01 -.756E+01 -.123E+02 0.738E-03 0.177E-02 0.578E-02
-.197E+02 0.643E+02 0.737E+02 0.291E+02 -.800E+02 -.931E+02 -.946E+01 0.157E+02 0.194E+02 -.247E-02 0.323E-02 0.182E-02
0.511E+02 -.150E+02 0.554E+02 -.649E+02 0.197E+02 -.657E+02 0.138E+02 -.470E+01 0.103E+02 0.180E-02 0.449E-02 0.773E-02
-.291E+02 0.398E+00 -.572E+02 0.373E+02 -.120E+02 0.719E+02 -.818E+01 0.117E+02 -.147E+02 -.124E-02 -.305E-02 -.345E-02
0.506E+02 -.539E+02 0.637E+02 -.652E+02 0.643E+02 -.790E+02 0.146E+02 -.105E+02 0.153E+02 -.379E-02 0.123E-02 0.311E-02
0.573E+02 0.395E+02 -.726E+02 -.705E+02 -.485E+02 0.890E+02 0.134E+02 0.897E+01 -.164E+02 -.190E-02 0.705E-03 0.513E-03
-.528E+02 0.625E+02 0.470E+02 0.650E+02 -.749E+02 -.590E+02 -.122E+02 0.124E+02 0.121E+02 -.176E-02 0.864E-02 -.487E-02
0.994E+01 -.738E+02 -.713E+02 -.109E+02 0.884E+02 0.902E+02 0.968E+00 -.145E+02 -.190E+02 -.179E-02 -.636E-02 -.754E-02
0.105E+02 0.382E+02 0.697E+02 -.147E+02 -.515E+02 -.856E+02 0.425E+01 0.133E+02 0.160E+02 -.302E-02 -.236E-02 0.385E-02
-.245E+02 -.480E+02 0.869E+02 0.316E+02 0.596E+02 -.103E+03 -.718E+01 -.116E+02 0.157E+02 -.114E-02 -.354E-02 -.948E-02
0.191E+01 0.519E+02 -.677E+02 -.321E+01 -.648E+02 0.843E+02 0.134E+01 0.128E+02 -.167E+02 -.269E-02 0.472E-02 0.899E-02
0.349E+02 -.218E+02 0.719E+02 -.461E+02 0.265E+02 -.858E+02 0.112E+02 -.469E+01 0.140E+02 -.510E-02 0.221E-03 -.282E-02
0.415E+02 -.791E+01 -.567E+02 -.533E+02 0.107E+02 0.716E+02 0.117E+02 -.278E+01 -.149E+02 -.484E-02 0.263E-02 0.543E-05
-.492E+02 -.321E+02 -.839E+02 0.640E+02 0.388E+02 0.101E+03 -.148E+02 -.670E+01 -.167E+02 -.182E-02 0.907E-03 0.117E-01
-.286E+02 0.146E+02 0.589E+02 0.424E+02 -.218E+02 -.740E+02 -.139E+02 0.718E+01 0.151E+02 -.704E-02 -.145E-02 0.801E-02
-.396E+01 -.567E+02 -.736E+02 0.547E+01 0.683E+02 0.886E+02 -.145E+01 -.115E+02 -.150E+02 -.271E-02 -.212E-03 0.840E-02
0.778E+01 -.382E+02 0.455E+02 -.593E+01 0.486E+02 -.581E+02 -.191E+01 -.104E+02 0.126E+02 -.288E-02 0.715E-04 0.865E-02
-.128E+02 0.990E+02 -.718E+02 0.151E+02 -.114E+03 0.878E+02 -.231E+01 0.147E+02 -.161E+02 -.110E-02 -.289E-02 -.870E-02
0.375E+02 0.546E+02 0.296E+02 -.477E+02 -.620E+02 -.425E+02 0.101E+02 0.750E+01 0.130E+02 0.224E-02 -.602E-03 0.379E-02
0.272E+02 -.252E+02 -.658E+02 -.337E+02 0.378E+02 0.791E+02 0.643E+01 -.126E+02 -.134E+02 0.175E-02 -.170E-02 0.593E-03
-.508E+02 -.568E+01 -.372E+02 0.644E+02 -.139E+01 0.540E+02 -.136E+02 0.713E+01 -.169E+02 -.870E-03 -.574E-02 -.913E-02
-.949E+01 -.458E+02 0.875E+02 0.189E+02 0.484E+02 -.101E+03 -.924E+01 -.247E+01 0.134E+02 0.955E-03 -.488E-02 -.720E-02
0.106E+02 -.233E+02 -.431E+02 -.143E+02 0.345E+02 0.553E+02 0.382E+01 -.111E+02 -.122E+02 0.260E-04 0.551E-02 -.528E-02
-.249E+02 0.252E+02 0.817E+02 0.320E+02 -.334E+02 -.972E+02 -.705E+01 0.815E+01 0.154E+02 -.433E-02 0.286E-02 0.289E-02
0.187E+02 -.507E+02 0.558E+02 -.242E+02 0.644E+02 -.733E+02 0.559E+01 -.138E+02 0.175E+02 0.911E-03 0.496E-02 -.309E-02
0.312E+02 0.459E+02 -.374E+02 -.363E+02 -.574E+02 0.515E+02 0.506E+01 0.115E+02 -.141E+02 -.442E-02 -.300E-02 -.113E-02
0.710E+02 -.335E+02 0.673E+02 -.851E+02 0.430E+02 -.817E+02 0.141E+02 -.953E+01 0.144E+02 -.453E-02 0.375E-02 -.616E-02
-.382E+02 -.282E+01 -.872E+02 0.520E+02 0.603E+01 0.105E+03 -.137E+02 -.320E+01 -.183E+02 -.130E-02 -.118E-02 0.659E-02
-.200E+02 0.278E+02 0.697E+02 0.342E+02 -.315E+02 -.894E+02 -.142E+02 0.375E+01 0.196E+02 -.222E-02 0.246E-02 0.472E-02
0.595E+02 -.122E+02 -.417E+02 -.713E+02 0.227E+02 0.508E+02 0.119E+02 -.104E+02 -.910E+01 -.143E-02 -.187E-02 0.445E-02
-.268E+02 0.533E+02 0.640E+02 0.316E+02 -.655E+02 -.803E+02 -.479E+01 0.122E+02 0.162E+02 -.348E-03 -.241E-02 -.238E-02
0.109E+02 -.418E+02 0.668E+02 -.114E+02 0.550E+02 -.825E+02 0.613E+00 -.132E+02 0.157E+02 -.313E-02 -.262E-02 0.316E-02
0.245E+02 0.446E+02 -.774E+02 -.322E+02 -.566E+02 0.944E+02 0.769E+01 0.120E+02 -.170E+02 -.237E-03 0.318E-02 0.103E-02
0.397E+02 -.216E+02 0.609E+02 -.524E+02 0.291E+02 -.751E+02 0.126E+02 -.760E+01 0.142E+02 0.519E-03 -.214E-02 0.563E-02
0.485E+02 0.466E+02 -.592E+02 -.611E+02 -.562E+02 0.730E+02 0.127E+02 0.958E+01 -.138E+02 -.948E-03 -.846E-03 0.316E-02
-.527E+02 -.157E+02 -.812E+02 0.656E+02 0.230E+02 0.971E+02 -.128E+02 -.736E+01 -.159E+02 -.358E-02 0.323E-02 -.671E-02
-.451E+02 0.448E+02 0.745E+02 0.597E+02 -.514E+02 -.928E+02 -.145E+02 0.667E+01 0.184E+02 0.249E-02 0.856E-03 -.568E-02
-.341E+02 -.186E+02 -.970E+02 0.413E+02 0.291E+02 0.116E+03 -.721E+01 -.104E+02 -.186E+02 -.103E-02 0.105E-02 -.638E-02
-.596E+01 0.487E+02 0.689E+02 0.773E+01 -.599E+02 -.845E+02 -.179E+01 0.112E+02 0.157E+02 -.202E-02 -.541E-03 -.556E-02
0.109E+02 -.309E+02 0.653E+02 -.125E+02 0.422E+02 -.800E+02 0.159E+01 -.113E+02 0.148E+02 -.105E-02 -.242E-02 -.637E-02
-.278E+01 0.387E+02 -.755E+02 0.263E+01 -.505E+02 0.918E+02 0.454E-01 0.118E+02 -.163E+02 -.229E-02 -.645E-03 0.170E-02
0.356E+02 -.389E+02 0.557E+02 -.492E+02 0.487E+02 -.705E+02 0.136E+02 -.979E+01 0.149E+02 0.585E-03 -.500E-02 -.116E-01
0.466E+02 0.322E+02 -.752E+02 -.609E+02 -.396E+02 0.909E+02 0.142E+02 0.747E+01 -.158E+02 -.409E-02 -.219E-02 -.701E-02
-.469E+02 -.259E+02 -.761E+02 0.621E+02 0.318E+02 0.935E+02 -.152E+02 -.592E+01 -.174E+02 -.456E-02 0.754E-03 0.699E-02
-.890E+01 0.384E+02 0.673E+02 0.213E+02 -.467E+02 -.825E+02 -.123E+02 0.828E+01 0.152E+02 -.579E-02 0.327E-03 0.268E-02
0.757E+01 -.430E+02 -.679E+02 -.665E+01 0.556E+02 0.848E+02 -.910E+00 -.125E+02 -.169E+02 -.406E-02 0.220E-02 0.578E-02
-.208E+02 0.401E+02 0.816E+02 0.238E+02 -.545E+02 -.999E+02 -.293E+01 0.144E+02 0.183E+02 0.791E-03 0.398E-02 0.377E-02
0.171E+02 -.486E+02 0.669E+02 -.210E+02 0.596E+02 -.828E+02 0.396E+01 -.109E+02 0.160E+02 -.471E-02 0.263E-02 0.844E-02
-.259E+02 0.424E+01 -.526E+02 0.317E+02 -.171E+02 0.693E+02 -.591E+01 0.128E+02 -.166E+02 0.668E-03 -.129E-02 -.174E-02
0.333E+02 -.476E+02 0.513E+02 -.449E+02 0.551E+02 -.643E+02 0.116E+02 -.760E+01 0.129E+02 0.232E-03 0.348E-02 0.762E-02
0.381E+02 0.713E+00 -.641E+02 -.499E+02 -.465E+01 0.791E+02 0.119E+02 0.391E+01 -.150E+02 -.111E-02 0.195E-02 0.378E-02
-.363E+02 -.356E+02 -.597E+02 0.497E+02 0.476E+02 0.719E+02 -.133E+02 -.120E+02 -.122E+02 0.803E-03 0.200E-02 -.243E-02
-.481E+01 0.450E+02 0.494E+02 0.157E+02 -.556E+02 -.613E+02 -.109E+02 0.106E+02 0.120E+02 -.113E-02 0.300E-02 -.123E-02
-.154E+02 -.589E+02 -.678E+02 0.160E+02 0.712E+02 0.846E+02 -.671E+00 -.124E+02 -.168E+02 0.304E-03 -.127E-01 -.107E-01
-.635E+02 0.377E+02 0.419E+02 0.726E+02 -.488E+02 -.559E+02 -.912E+01 0.110E+02 0.139E+02 0.641E-02 -.763E-02 0.917E-02
-.119E+02 -.543E+02 0.889E+02 0.135E+02 0.673E+02 -.106E+03 -.163E+01 -.130E+02 0.168E+02 -.192E-02 -.817E-02 -.137E-01
-.856E+00 0.557E+02 -.726E+02 -.535E+01 -.682E+02 0.891E+02 0.625E+01 0.125E+02 -.167E+02 0.403E-02 -.897E-03 0.148E-01
0.329E+02 -.337E+02 0.598E+02 -.447E+02 0.421E+02 -.721E+02 0.117E+02 -.848E+01 0.124E+02 0.421E-02 -.468E-02 0.168E-02
0.310E+02 0.377E+02 -.493E+02 -.428E+02 -.471E+02 0.626E+02 0.117E+02 0.947E+01 -.133E+02 0.145E-02 -.420E-02 0.310E-02
-.973E+02 -.393E+02 -.703E+02 0.113E+03 0.485E+02 0.851E+02 -.158E+02 -.917E+01 -.149E+02 0.628E-02 -.693E-03 0.121E-01
-.498E+02 0.448E+01 0.623E+02 0.631E+02 -.710E+01 -.776E+02 -.133E+02 0.259E+01 0.155E+02 0.318E-02 -.278E-03 0.113E-01
-.773E+01 -.500E+02 -.742E+02 0.795E+01 0.616E+02 0.887E+02 -.207E+00 -.116E+02 -.146E+02 0.341E-02 0.235E-02 0.106E-01
-.212E+02 -.284E+02 0.444E+02 0.247E+02 0.395E+02 -.573E+02 -.357E+01 -.110E+02 0.129E+02 0.271E-02 0.119E-02 0.117E-01
-.192E+02 0.941E+02 -.718E+02 0.217E+02 -.109E+03 0.887E+02 -.246E+01 0.148E+02 -.170E+02 -.163E-02 -.427E-02 -.138E-01
0.332E+02 0.202E+02 0.443E+02 -.451E+02 -.196E+02 -.576E+02 0.118E+02 -.613E+00 0.133E+02 -.620E-03 -.226E-02 -.298E-03
0.197E+02 -.146E+02 -.792E+02 -.284E+02 0.247E+02 0.948E+02 0.863E+01 -.101E+02 -.156E+02 0.916E-03 -.311E-02 -.173E-02
-.610E+02 -.182E+02 -.540E+02 0.745E+02 0.146E+02 0.719E+02 -.135E+02 0.367E+01 -.181E+02 0.750E-03 -.110E-01 -.116E-01
-.309E+02 -.391E+02 0.102E+03 0.419E+02 0.405E+02 -.118E+03 -.110E+02 -.145E+01 0.159E+02 -.368E-03 -.697E-02 -.101E-01
-.192E+02 -.340E+02 -.566E+02 0.219E+02 0.452E+02 0.720E+02 -.265E+01 -.113E+02 -.153E+02 -.330E-02 0.437E-02 -.844E-02
-.127E+02 0.490E+02 0.749E+02 0.113E+02 -.620E+02 -.904E+02 0.133E+01 0.130E+02 0.156E+02 0.181E-02 0.252E-02 0.932E-02
0.103E+02 -.349E+02 0.635E+02 -.149E+02 0.452E+02 -.783E+02 0.457E+01 -.104E+02 0.148E+02 -.376E-02 0.973E-02 -.819E-02
-.241E+02 0.395E+02 -.561E+02 0.256E+02 -.517E+02 0.707E+02 -.152E+01 0.122E+02 -.146E+02 0.418E-02 0.133E-02 0.433E-02
0.365E+02 -.188E+02 0.755E+02 -.496E+02 0.237E+02 -.908E+02 0.131E+02 -.486E+01 0.153E+02 0.651E-03 0.843E-02 -.367E-02
0.364E+02 0.162E+02 -.569E+02 -.497E+02 -.207E+02 0.727E+02 0.134E+02 0.452E+01 -.158E+02 -.350E-02 0.540E-02 -.279E-02
-.659E+02 -.761E+00 -.831E+02 0.815E+02 0.423E+01 0.100E+03 -.156E+02 -.348E+01 -.173E+02 0.295E-02 -.298E-02 0.119E-01
-.546E+02 0.288E+02 0.767E+02 0.698E+02 -.342E+02 -.949E+02 -.152E+02 0.537E+01 0.182E+02 -.713E-03 -.390E-03 0.106E-01
0.281E+02 -.259E+02 -.665E+02 -.381E+02 0.385E+02 0.796E+02 0.101E+02 -.126E+02 -.130E+02 0.210E-02 -.404E-02 0.759E-02
-.208E+02 0.487E+02 0.625E+02 0.230E+02 -.606E+02 -.787E+02 -.219E+01 0.120E+02 0.163E+02 0.533E-04 -.263E-03 -.734E-02
-.868E+01 -.424E+02 0.701E+02 0.849E+01 0.557E+02 -.868E+02 0.206E+00 -.133E+02 0.167E+02 0.167E-02 -.578E-02 0.778E-02
0.329E+02 0.290E+02 -.101E+03 -.418E+02 -.396E+02 0.119E+03 0.884E+01 0.106E+02 -.183E+02 0.144E-02 0.917E-02 -.230E-02
0.226E+02 -.448E+02 0.438E+02 -.328E+02 0.585E+02 -.541E+02 0.100E+02 -.137E+02 0.103E+02 0.296E-02 0.765E-03 0.364E-02
0.290E+02 0.383E+02 -.676E+02 -.410E+02 -.473E+02 0.808E+02 0.120E+02 0.901E+01 -.131E+02 0.267E-02 -.701E-03 0.301E-02
-.528E+02 -.203E+02 -.680E+02 0.655E+02 0.276E+02 0.828E+02 -.127E+02 -.739E+01 -.148E+02 -.117E-02 0.373E-02 -.140E-01
-.474E+02 0.378E+02 0.566E+02 0.601E+02 -.441E+02 -.710E+02 -.126E+02 0.630E+01 0.144E+02 -.263E-02 0.680E-03 -.123E-01
-.571E+02 -.348E+02 -.409E+02 0.662E+02 0.456E+02 0.550E+02 -.913E+01 -.108E+02 -.141E+02 -.200E-03 0.911E-02 -.115E-01
-.234E+02 0.356E+02 0.604E+02 0.249E+02 -.454E+02 -.744E+02 -.157E+01 0.984E+01 0.140E+02 0.432E-02 0.546E-02 -.319E-02
0.324E+02 -.177E+02 0.680E+02 -.459E+02 0.247E+02 -.839E+02 0.134E+02 -.707E+01 0.160E+02 0.286E-02 -.282E-02 -.855E-02
0.383E+02 0.106E+02 -.672E+02 -.528E+02 -.148E+02 0.820E+02 0.144E+02 0.413E+01 -.148E+02 0.601E-02 -.352E-03 0.314E-02
0.267E+02 -.322E+02 0.435E+02 -.366E+02 0.408E+02 -.550E+02 0.989E+01 -.857E+01 0.115E+02 0.244E-02 -.358E-02 -.671E-02
0.177E+02 0.460E+02 -.436E+02 -.274E+02 -.585E+02 0.526E+02 0.962E+01 0.125E+02 -.909E+01 0.274E-02 -.191E-02 -.105E-01
-.635E+02 -.123E+02 -.748E+02 0.776E+02 0.144E+02 0.922E+02 -.142E+02 -.215E+01 -.174E+02 0.570E-02 0.324E-02 0.867E-02
-.499E+02 0.218E+02 0.770E+02 0.641E+02 -.276E+02 -.933E+02 -.142E+02 0.582E+01 0.163E+02 0.353E-03 0.671E-03 0.432E-02
-.733E+01 -.512E+02 -.798E+02 0.651E+01 0.648E+02 0.971E+02 0.791E+00 -.135E+02 -.173E+02 0.240E-02 0.117E-02 0.960E-02
-.338E+02 0.631E+02 0.702E+02 0.424E+02 -.790E+02 -.884E+02 -.862E+01 0.157E+02 0.184E+02 0.144E-02 0.421E-02 0.422E-02
-.216E+01 -.607E+02 0.671E+02 0.167E+00 0.731E+02 -.846E+02 0.203E+01 -.123E+02 0.174E+02 0.319E-02 0.497E-02 0.112E-01
-.721E+01 0.130E+02 -.630E+02 0.883E+01 -.264E+02 0.802E+02 -.172E+01 0.134E+02 -.173E+02 -.288E-03 -.470E-02 -.328E-02
0.368E+02 -.100E+03 0.537E+02 -.472E+02 0.121E+03 -.634E+02 0.103E+02 -.204E+02 0.968E+01 0.176E-02 0.147E-02 0.376E-02
0.349E+02 0.173E+02 -.519E+02 -.455E+02 -.237E+02 0.636E+02 0.106E+02 0.650E+01 -.117E+02 0.387E-02 0.288E-02 0.648E-02
-.879E+02 0.553E+02 0.533E+02 0.103E+03 -.672E+02 -.663E+02 -.152E+02 0.119E+02 0.131E+02 0.308E-02 0.743E-02 -.519E-03
-.599E+01 -.385E+01 0.932E+01 0.431E+01 0.694E+01 -.794E+01 0.165E+01 -.311E+01 -.141E+01 0.221E-02 -.653E-03 0.582E-02
-.382E+01 -.595E+01 0.998E+01 0.736E+01 0.738E+01 -.882E+01 -.343E+01 -.137E+01 -.118E+01 -.878E-03 -.260E-02 -.376E-02
0.656E+01 0.623E+01 -.145E+02 -.811E+01 -.939E+01 0.130E+02 0.155E+01 0.310E+01 0.143E+01 -.151E-02 -.470E-03 0.455E-02
-.156E+00 0.100E+02 -.145E+02 -.115E+01 -.140E+02 0.136E+02 0.129E+01 0.387E+01 0.925E+00 -.137E-02 0.194E-02 0.360E-02
0.196E+00 0.113E+02 -.183E+02 -.384E+00 -.153E+02 0.179E+02 0.114E+00 0.380E+01 0.443E+00 -.132E-02 0.135E-02 -.254E-02
0.185E+00 -.193E+00 0.150E+02 0.346E+01 0.169E+01 -.139E+02 -.357E+01 -.141E+01 -.125E+01 0.352E-03 -.955E-03 -.219E-02
0.443E+01 -.561E+01 -.104E+02 -.341E+01 0.897E+01 0.943E+01 -.944E+00 -.329E+01 0.904E+00 -.219E-02 0.132E-02 -.159E-02
-.521E+01 -.676E+01 0.138E+02 0.843E+01 0.854E+01 -.125E+02 -.313E+01 -.163E+01 -.134E+01 0.137E-03 -.168E-02 -.369E-02
-.119E+02 0.489E+01 -.181E+02 0.113E+02 -.774E+01 0.176E+02 0.882E+00 0.296E+01 0.889E+00 0.232E-03 0.182E-02 -.373E-02
0.460E+01 0.391E+02 -.514E+01 -.496E+01 -.442E+02 0.670E+01 0.494E+00 0.511E+01 -.156E+01 0.677E-03 0.701E-03 0.129E-02
0.454E+02 -.531E+01 -.650E+01 -.507E+02 0.552E+01 0.794E+01 0.516E+01 -.400E+00 -.144E+01 -.383E-03 -.698E-03 -.122E-02
0.506E+01 -.442E+02 0.252E+01 -.513E+01 0.494E+02 -.370E+01 0.230E+00 -.521E+01 0.117E+01 -.203E-03 -.417E-03 0.119E-02
0.922E+01 -.393E+02 0.783E+01 -.985E+01 0.443E+02 -.970E+01 0.752E+00 -.493E+01 0.192E+01 -.356E-03 0.426E-03 0.988E-03
0.182E+02 -.354E+02 0.134E+02 -.196E+02 0.401E+02 -.158E+02 0.146E+01 -.461E+01 0.232E+01 -.260E-03 -.607E-03 -.405E-03
0.446E+02 -.623E+01 -.577E+01 -.498E+02 0.654E+01 0.747E+01 0.505E+01 -.456E+00 -.168E+01 0.256E-03 -.346E-03 -.797E-03
-.755E+01 0.405E+02 0.964E+01 0.813E+01 -.456E+02 -.113E+02 -.679E+00 0.503E+01 0.175E+01 -.492E-03 0.732E-03 -.334E-03
0.453E+02 -.175E+01 -.266E+01 -.506E+02 0.166E+01 0.380E+01 0.525E+01 -.691E-01 -.113E+01 0.667E-03 -.338E-03 -.134E-02
0.128E+02 -.354E+02 0.851E+01 -.136E+02 0.404E+02 -.106E+02 0.945E+00 -.497E+01 0.205E+01 0.410E-03 -.114E-02 -.325E-03
-.180E+02 -.192E+01 0.372E+02 0.211E+02 0.173E+01 -.417E+02 -.299E+01 0.117E+00 0.447E+01 0.103E-03 -.476E-03 0.153E-02
-.294E+00 0.132E+02 0.350E+02 0.197E+00 -.163E+02 -.396E+02 0.128E+00 0.299E+01 0.455E+01 -.359E-03 -.692E-03 -.767E-03
-.127E+02 0.402E+01 -.378E+02 0.157E+02 -.429E+01 0.423E+02 -.295E+01 0.231E+00 -.452E+01 -.683E-03 -.195E-03 0.547E-03
-.172E+02 -.494E+01 -.361E+02 0.204E+02 0.577E+01 0.404E+02 -.316E+01 -.853E+00 -.431E+01 -.649E-03 0.550E-03 0.106E-02
-.178E+02 -.118E+02 -.343E+02 0.211E+02 0.136E+02 0.384E+02 -.321E+01 -.182E+01 -.402E+01 -.424E-03 -.609E-04 -.119E-02
0.302E+01 0.161E+02 0.364E+02 -.341E+01 -.192E+02 -.410E+02 0.425E+00 0.297E+01 0.448E+01 0.130E-03 -.101E-03 0.233E-03
0.174E+02 0.141E+01 -.351E+02 -.207E+02 -.213E+01 0.397E+02 0.315E+01 0.766E+00 -.445E+01 -.403E-03 0.171E-03 0.391E-04
-.278E+01 0.127E+02 0.389E+02 0.324E+01 -.157E+02 -.435E+02 -.408E+00 0.294E+01 0.456E+01 0.228E-03 -.912E-04 0.242E-03
-.179E+02 -.623E+01 -.362E+02 0.208E+02 0.726E+01 0.400E+02 -.306E+01 -.114E+01 -.412E+01 -.547E-03 0.187E-03 -.231E-02
-----------------------------------------------------------------------------------------------
0.162E+01 0.131E+02 -.939E+01 0.988E-12 0.141E-12 -.973E-12 -.154E+01 -.131E+02 0.926E+01 -.578E-03 0.159E-02 0.554E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43660 1.29908 0.10102 -0.061978 0.001602 0.006587
4.06623 1.02450 5.50124 0.001317 -0.095444 -0.111688
1.11653 3.86972 1.84184 0.017448 -0.088196 -0.051559
3.60310 3.47932 3.64272 0.025845 -0.000617 -0.000147
1.65952 1.32465 7.42911 -0.050771 -0.029703 0.039629
3.90322 0.79602 13.01755 -0.083687 0.005347 -0.102537
0.98750 3.90114 9.16102 0.088779 -0.177400 0.088315
3.42252 3.46965 11.04614 -0.069861 -0.095376 -0.073691
1.58516 6.33982 -0.04271 0.019677 0.150612 -0.004558
4.08851 6.02914 5.35213 -0.006121 0.105424 0.043296
0.97695 8.74220 1.86258 0.070594 -0.148885 0.076982
3.47256 8.41294 3.54107 -0.120404 0.016789 -0.072227
1.39574 6.39876 7.27245 0.011647 0.113028 0.077905
4.00897 5.90331 12.80614 -0.006600 -0.033950 -0.003251
0.89480 8.76737 9.19584 0.051153 -0.042579 0.008937
3.42155 8.30916 10.96814 0.028616 -0.023691 -0.133441
1.37850 11.23102 0.05509 0.011574 0.095026 -0.095957
4.07570 10.86267 5.41950 -0.008699 -0.004817 0.023384
0.80919 13.64637 1.98197 -0.035957 0.007268 -0.007683
3.43039 13.27360 3.63339 -0.083354 0.057000 -0.026666
1.42389 11.28567 7.41407 0.067489 0.082445 -0.048843
4.00681 10.76700 12.79408 0.089807 -0.006237 0.037647
1.14026 13.72110 9.36323 0.071775 0.032096 -0.155910
3.64030 13.14064 11.03886 -0.005089 0.029517 -0.008391
6.41853 1.38089 0.11347 -0.087856 -0.084163 -0.035821
8.87856 1.05014 5.53130 0.002968 0.085272 -0.071165
6.02898 3.96779 1.76834 0.000143 -0.118202 0.127680
8.44146 3.50456 3.68988 0.016475 -0.031210 -0.066273
6.48633 1.46385 7.37323 -0.040745 0.015225 0.038306
8.76904 0.83138 12.95750 0.035855 0.059345 0.013761
5.87945 4.00490 9.14029 -0.004437 -0.050674 0.049503
8.29252 3.54285 11.05026 -0.106816 -0.076672 0.062068
6.41350 6.42073 14.57021 -0.036292 0.010996 0.033190
8.97314 5.91841 5.54465 -0.087236 -0.080341 -0.018768
5.83284 8.79419 1.68689 -0.040422 0.019824 0.154237
8.40844 8.35384 3.68690 -0.077913 -0.047690 -0.034505
6.44333 6.39991 7.21136 -0.059745 0.052833 -0.008941
8.94665 5.92639 12.88612 -0.066361 -0.026182 0.047559
5.90565 8.76777 9.14557 -0.023595 -0.043947 -0.047815
8.32129 8.31000 11.01970 0.008151 -0.042602 -0.141787
6.42660 11.27414 -0.01531 -0.119398 -0.014651 0.060825
8.87144 10.82000 5.54207 -0.117391 0.011324 -0.068830
5.81596 13.71088 1.88048 -0.014113 -0.144161 0.010681
8.19952 13.29977 3.77598 0.013665 -0.061485 0.037181
6.46551 11.22461 7.35575 -0.020524 -0.016373 -0.010637
8.80094 10.74217 12.82674 -0.002817 0.052534 0.004498
5.98144 13.70174 9.18045 0.079059 0.015479 -0.019217
8.45255 13.17500 11.02537 -0.044175 0.024391 0.072785
11.23963 1.36469 0.05753 -0.077598 0.011089 -0.073549
13.68815 0.92107 5.52794 0.154039 -0.094382 0.067588
10.94210 3.85956 1.84518 -0.093628 -0.075952 -0.028637
13.37731 3.40953 3.70449 0.021210 0.033645 -0.005439
11.34249 1.53871 7.37335 -0.036099 -0.110005 -0.018885
13.67526 0.87324 12.99231 0.038513 0.090196 0.089876
10.79007 4.01839 9.22166 0.038993 0.000271 -0.013818
13.23570 3.57669 11.06172 -0.050987 -0.155565 -0.088586
11.38439 6.35383 0.03124 -0.012580 0.062088 -0.045984
13.72230 5.86191 5.53354 -0.050804 -0.012577 -0.010604
10.82571 8.82811 1.85303 -0.040517 -0.012994 0.032039
13.24495 8.31613 3.69735 -0.060028 0.059560 -0.019293
11.33523 6.42053 7.35969 -0.038152 0.045652 0.063156
13.82898 5.95726 12.89855 -0.005568 0.009775 0.004056
10.77712 8.83611 9.19847 -0.029659 0.004527 -0.047922
13.19743 8.40499 11.09177 -0.063090 -0.010561 -0.056674
11.14004 11.28569 -0.01057 -0.174172 0.128210 -0.060958
13.71889 10.76827 5.56796 0.031065 0.034838 0.057403
10.53781 13.66540 1.84429 -0.040181 -0.027453 -0.006068
12.98428 13.22716 3.75175 0.016960 -0.029573 -0.031027
11.29538 11.25420 7.37662 0.014108 -0.017805 -0.011786
13.74623 10.86780 12.81374 0.108719 0.157170 -0.076960
10.89628 13.73155 9.16863 0.060473 0.091815 0.003458
13.40663 13.26955 11.03365 -0.007457 0.121786 -0.030859
1.06451 0.41718 1.41347 0.053767 0.043049 -0.114344
3.87860 1.98297 4.20815 0.099645 0.070517 0.018579
1.33890 2.84303 0.59366 -0.019860 -0.027812 0.050139
3.81725 4.48326 4.91045 -0.042257 -0.097296 -0.123256
4.51857 3.75479 2.32355 -0.091395 0.055317 0.062831
2.07558 3.55562 3.11026 0.001468 0.006245 0.070211
3.15999 1.46626 6.77574 0.013603 -0.031632 0.026974
1.76320 0.37889 8.77887 -0.057432 -0.094522 -0.121634
1.21407 2.78552 7.99377 0.001028 -0.064574 0.045572
3.76658 4.36286 12.36231 -0.040184 -0.033728 -0.053440
4.42859 3.64748 9.77061 0.044390 0.055120 0.063595
1.95445 3.86197 10.46330 -0.108433 0.012119 -0.115950
2.93193 0.88205 -0.38891 0.055660 0.014245 -0.047137
0.48566 1.10886 13.50443 -0.050483 0.045730 0.060470
1.39854 5.32782 1.20648 0.067820 0.015717 0.003556
3.89012 6.90128 3.97337 -0.035153 -0.015444 0.098534
1.23892 7.79608 0.57419 -0.001191 0.044569 0.028401
3.75503 9.35959 4.84638 -0.053033 0.009718 0.078029
4.25631 8.85761 2.17529 0.041158 0.086444 0.047094
1.88867 8.41598 3.17366 0.037416 0.013072 -0.057053
0.56115 5.95713 5.94618 -0.006160 0.083168 -0.042894
1.24524 5.32114 8.46982 -0.010957 0.125218 -0.137703
3.74239 6.80344 11.48297 0.031435 0.023641 0.040204
0.78489 7.77062 7.92577 -0.057001 0.023597 -0.001081
3.57805 9.26939 12.28492 0.025499 0.084607 0.016546
4.37399 8.68517 9.68904 -0.089620 -0.013317 0.100292
1.91014 8.30689 10.38113 0.016392 -0.001017 0.027912
3.10493 6.31005 14.09967 0.042377 -0.041125 0.026411
0.64020 6.04831 13.39875 0.064433 0.016239 0.025993
1.31244 10.22904 1.33026 0.002609 0.142291 -0.005472
3.93067 11.79736 4.08072 -0.051847 -0.009653 0.021430
0.84558 12.65101 0.69759 -0.076638 -0.019829 0.013278
3.68755 14.26303 4.91821 -0.027513 0.068075 0.000415
4.23639 13.66357 2.28006 0.088066 -0.020562 0.006623
1.85304 13.28132 3.19284 0.027815 0.016294 0.000615
0.51609 10.94012 6.10261 0.024641 -0.010753 -0.050063
1.38614 10.18770 8.60272 0.017828 -0.034686 0.030719
4.05771 11.61268 11.37920 -0.027845 -0.005800 0.035559
0.93427 12.67073 8.14520 -0.073330 0.036882 0.037998
3.96031 13.99561 12.39614 -0.004241 0.046148 0.032324
4.45247 13.67446 9.73559 0.028268 -0.063781 -0.028093
2.06234 13.20803 10.61256 0.100492 -0.011835 -0.029171
0.50725 10.72764 13.48825 -0.005694 -0.017231 0.090562
6.09388 0.52018 1.45338 0.016625 0.121894 -0.198060
8.56332 1.96916 4.21736 0.099253 -0.024398 0.114245
6.39656 2.94206 0.56040 -0.039514 -0.005674 0.029122
8.67850 4.41055 5.01897 0.038763 0.018357 -0.049478
9.43120 3.79201 2.43468 -0.034599 0.006805 0.036274
6.96389 3.80177 3.08802 -0.072441 -0.028351 -0.011128
8.01856 1.41447 6.85860 -0.016443 -0.003254 0.002262
5.59562 1.06255 6.06165 -0.049239 0.004303 0.096563
6.27438 0.47518 8.64722 0.063425 0.023970 -0.016063
6.22508 2.95109 7.95022 -0.067387 0.011341 0.027878
8.68170 4.40823 12.38004 -0.026271 -0.116466 -0.085702
9.34088 3.61454 9.80479 0.001420 0.066287 0.057420
6.89837 4.08888 10.39530 -0.077559 0.044322 -0.068910
7.89194 0.94388 -0.39326 0.025373 0.059876 -0.049686
5.38994 1.15817 13.58221 0.141917 0.077040 0.131212
6.14518 5.44862 1.12551 0.135926 0.144850 -0.078093
8.87004 6.89750 4.26621 0.057698 -0.046302 -0.045279
5.98950 7.91774 0.31080 0.038042 -0.033608 0.014965
8.52070 9.34355 4.97940 0.023559 -0.001103 0.039122
9.29671 8.83025 2.40517 0.014820 -0.030094 -0.014567
8.02674 6.23929 6.84958 0.030049 0.007866 -0.137860
5.67184 6.13798 5.80067 -0.055778 0.041517 -0.049774
5.87082 5.44207 8.39175 0.084835 0.084974 -0.051295
8.74816 6.84006 11.55503 0.007359 0.002505 -0.016210
6.15256 7.89410 7.78973 0.020083 0.037869 0.044431
8.37480 9.25518 12.34384 0.012614 -0.009263 -0.025678
9.25651 8.75110 9.76122 -0.082776 -0.064064 0.047757
6.81241 8.30410 10.41059 0.069744 -0.048009 0.040534
7.97607 6.35632 14.12692 0.025309 -0.024753 -0.034067
5.56372 6.00699 13.25488 0.047077 0.049735 0.054910
6.31236 10.30223 1.28832 0.035915 0.052821 -0.044913
8.57934 11.80857 4.28586 -0.029750 0.023632 0.055287
6.07141 12.76657 0.56342 0.015744 -0.016312 0.101143
8.52784 14.26208 5.04967 -0.100848 0.020135 -0.002315
9.04769 13.71725 2.46602 0.005461 0.063741 0.042378
6.65475 13.32360 3.23535 -0.062213 0.058669 -0.020972
8.01618 11.16928 6.88570 -0.000703 -0.024191 -0.011721
5.60638 10.83648 6.02165 0.051990 -0.047650 0.021566
6.20712 10.28910 8.66334 0.005527 0.110827 -0.035475
8.70085 11.63459 11.46342 0.011293 -0.052864 0.033601
6.12038 12.72611 7.88472 0.063014 0.106983 0.072034
8.74718 14.02546 12.38004 -0.046062 -0.045994 -0.005370
9.39904 13.63361 9.78915 0.021576 -0.070205 -0.067809
6.92629 13.34754 10.46317 0.073282 -0.017300 -0.071722
7.91228 11.29589 14.07134 0.054001 -0.018871 -0.014901
5.49823 10.75701 13.47382 -0.049178 -0.053049 0.025477
10.90499 0.44149 1.35037 -0.049283 -0.081513 -0.060338
13.75114 1.93404 4.24956 0.004717 -0.035432 -0.007349
11.12520 2.90682 0.53980 -0.079443 0.024931 0.017248
13.40135 4.35866 5.02692 0.051293 -0.033705 -0.096622
14.34530 3.84431 2.46516 -0.111360 -0.048340 0.046381
11.88255 3.41327 3.08292 -0.081064 0.054274 -0.035433
12.86578 1.46057 6.82764 0.006032 0.020124 -0.053490
10.41074 1.22300 6.06062 0.044232 -0.023825 0.102420
11.12496 0.52676 8.64216 0.020624 -0.029539 -0.087487
11.14542 3.02350 7.98774 -0.060596 0.045626 0.016190
13.59545 4.42821 12.40075 0.022485 0.060794 -0.033019
14.22210 3.75671 9.77481 -0.051386 -0.004837 0.055062
11.77991 4.04465 10.50108 -0.097778 0.029277 -0.056539
12.76605 1.03403 -0.38455 0.097877 0.059545 -0.137653
10.30262 1.14491 13.45752 0.003535 0.011790 -0.006618
11.23409 5.36109 1.30828 0.073671 -0.011988 0.008644
13.44933 6.80433 4.23524 -0.050534 -0.015713 0.083477
10.99967 7.82318 0.59135 0.053936 0.008004 0.040690
13.51697 9.26985 4.98605 -0.009122 -0.014179 -0.020517
14.17383 8.64800 2.39964 0.017717 -0.031319 -0.013464
11.72426 8.46665 3.15449 0.025484 0.021982 0.024089
12.88677 6.22919 6.89991 0.017834 -0.019385 -0.084824
10.50989 6.03898 6.02262 0.043045 -0.021198 0.087564
10.82739 5.51224 8.60007 0.080160 0.038939 0.043651
13.56786 6.90478 11.59757 0.040916 0.043434 0.101126
11.05079 7.94113 7.86176 0.020537 0.036756 0.002801
13.24820 9.37377 12.39959 -0.046055 0.035986 0.002206
14.17284 8.91329 9.90300 -0.074545 0.003062 0.018876
11.70381 8.40416 10.45699 0.019075 -0.006523 0.043965
12.90853 6.33540 14.18855 0.046885 -0.028618 -0.029618
10.45486 5.99148 13.47439 0.055607 0.022765 0.051868
11.19761 10.29235 1.27482 -0.034771 0.023510 0.008244
13.38783 11.76810 4.33563 -0.046987 0.027328 0.029968
10.49048 12.69250 0.54579 -0.041160 -0.115432 -0.017947
12.95736 14.28585 4.97623 -0.095091 -0.061708 -0.021081
14.04353 13.63616 2.59653 0.013730 0.025051 0.058825
11.53716 13.14467 3.01960 -0.085618 0.031125 -0.083587
12.83050 11.06238 6.89642 -0.018885 -0.055745 0.000421
10.41201 10.89581 6.05160 0.084751 0.036560 0.062862
11.02006 10.36388 8.70743 -0.017511 0.030565 -0.011766
13.79855 11.73230 11.38909 0.015731 -0.221335 0.229411
11.04764 12.78675 7.85594 0.030597 0.084867 0.015780
13.55392 14.05684 12.45534 -0.098632 -0.034127 -0.009104
14.38587 14.00592 9.96230 -0.100417 -0.116995 0.063635
11.90899 13.34749 10.39501 0.019725 0.042200 -0.059443
10.30945 10.70924 13.42549 0.129627 0.016215 0.157322
0.64944 0.51254 6.10540 -0.032075 -0.009473 -0.026389
3.17389 1.75415 11.62378 0.105813 0.051582 -0.028977
3.12044 6.74130 6.76311 0.001793 -0.058376 -0.009585
3.08579 11.63609 6.76596 -0.018518 -0.086690 0.058652
2.99283 11.65528 14.05911 -0.075176 -0.122221 -0.000408
7.97767 1.83469 11.62328 0.070660 0.082337 -0.097762
6.73572 7.98662 3.06594 0.071848 0.076308 -0.030902
12.98837 1.83248 11.57444 0.086680 0.148569 -0.048285
12.77010 11.76087 14.09220 0.266470 0.115756 0.314548
0.54917 14.19069 6.42918 0.128525 -0.051615 0.001810
2.11774 1.84089 11.93151 -0.084386 -0.191400 -0.002676
3.06850 7.81532 6.51268 0.161341 0.035093 -0.003763
2.91661 12.64604 6.35791 0.119430 0.132761 0.051537
2.66904 12.58658 13.56727 0.078353 0.054352 -0.035700
6.93891 1.93543 11.98152 -0.077608 -0.141729 0.023345
6.88823 6.96012 2.69155 -0.105374 -0.045355 0.061812
11.91237 1.84685 11.81945 -0.069190 -0.158349 0.008413
12.55638 12.75187 13.66540 0.084406 -0.009100 0.005663
1.26753 0.49540 5.19678 0.066692 -0.078445 -0.018473
3.15774 1.13857 10.71420 0.030984 -0.070941 -0.027804
3.72786 6.68834 7.67828 0.040929 -0.044218 0.021540
3.73137 11.79693 7.63801 0.104112 -0.019917 0.076624
3.64550 12.00611 0.14061 0.123450 -0.023776 0.054120
7.90048 1.22140 10.71462 0.038671 -0.066907 -0.056084
6.10159 7.85638 3.94673 -0.125943 0.047534 0.095506
13.07282 1.22933 10.66039 0.056023 -0.023368 -0.031730
13.41800 11.98211 0.24059 -0.207219 -0.109513 -0.301733
-----------------------------------------------------------------------------------
total drift: 0.076601 -0.053001 -0.125478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.2930067272 eV
energy without entropy= -1773.4877704661 energy(sigma->0) = -1773.35792797
d Force = 0.7724496E-01[ 0.420E-01, 0.113E+00] d Energy = 0.7708392E-01 0.161E-03
d Force = 0.5509284E+01[ 0.589E+01, 0.513E+01] d Ewald = 0.5509634E+01-0.349E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.077084 1 .order -0.077245 -0.112521 -0.041969
(g-gl).g = 0.244E+00 g.g = 0.244E+00 gl.gl = 0.257E+00
g(Force) = 0.244E+00 g(Stress)= 0.000E+00 ortho = 0.151E-02
gamma = 0.94927
trial = 0.45846
opt step = 0.73118 (harmonic = 0.73118) maximal distance =0.02673235
next E = -1773.305651 (d E = -0.08973)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2500272E-01 (-0.2174220E+01)
number of electron 1151.9999798 magnetization
augmentation part 79.2596270 magnetization
free energy = -0.177326801183E+04 energy without entropy= -0.177346161702E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.4170740E-01 (-0.4628633E-01)
number of electron 1151.9999798 magnetization
augmentation part 79.2641821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8291
0.8291
free energy = -0.177330971923E+04 energy without entropy= -0.177350420689E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2818727E-02 (-0.8280100E-03)
number of electron 1151.9999798 magnetization
augmentation part 79.2615818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
1.0088 1.8311
free energy = -0.177330690050E+04 energy without entropy= -0.177350233826E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1452127E-02 (-0.9247463E-03)
number of electron 1151.9999798 magnetization
augmentation part 79.2592249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.0696 0.9756 0.5667
free energy = -0.177330544837E+04 energy without entropy= -0.177350326055E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.4752858E-04 (-0.4681265E-03)
number of electron 1151.9999798 magnetization
augmentation part 79.2596819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
2.1374 0.8797 0.6167 0.4485
free energy = -0.177330540084E+04 energy without entropy= -0.177350378197E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.6106675E-04 (-0.5594893E-04)
number of electron 1151.9999798 magnetization
augmentation part 79.2597471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
2.2157 0.8109 0.8109 0.8237 0.4483
free energy = -0.177330533978E+04 energy without entropy= -0.177350405165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3514929E-04 (-0.1953701E-04)
number of electron 1151.9999798 magnetization
augmentation part 79.2598329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
2.3599 1.1571 1.1571 0.7337 0.7337 0.4371
free energy = -0.177330530463E+04 energy without entropy= -0.177350442158E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.2569673E-04 (-0.7279790E-05)
number of electron 1151.9999798 magnetization
augmentation part 79.2601125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
2.4299 1.2823 1.2823 0.8623 0.8623 0.6186 0.4569
free energy = -0.177330527893E+04 energy without entropy= -0.177350529904E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1140713E-04 (-0.6554879E-05)
number of electron 1151.9999798 magnetization
augmentation part 79.2601212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
2.4980 1.6738 0.9774 0.9774 1.0451 0.5476 0.5476 0.4351
free energy = -0.177330526752E+04 energy without entropy= -0.177350600735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.9765601E-05 (-0.2366325E-05)
number of electron 1151.9999798 magnetization
augmentation part 79.2601212 magnetization
free energy = -0.177330525776E+04 energy without entropy= -0.177350655449E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7565 2 -87.8123 3 -87.6319 4 -87.6767 5 -87.3387
6 -87.4473 7 -87.4841 8 -87.1714 9 -87.6429 10 -87.2828
11 -87.5945 12 -87.6636 13 -87.0540 14 -87.6067 15 -87.4998
16 -87.7223 17 -87.2960 18 -87.3816 19 -87.7262 20 -87.8040
21 -87.1922 22 -87.3767 23 -87.7106 24 -87.7793 25 -87.7216
26 -87.7134 27 -87.7137 28 -87.6649 29 -87.7222 30 -87.3134
31 -87.6276 32 -87.1690 33 -87.6588 34 -87.6089 35 -87.2520
36 -87.1734 37 -87.7121 38 -87.6374 39 -87.7299 40 -87.7121
41 -87.7472 42 -87.6362 43 -87.8023 44 -87.6979 45 -87.7698
46 -87.6552 47 -87.8849 48 -87.7700 49 -87.6563 50 -87.1121
51 -87.5792 52 -87.5387 53 -87.6993 54 -87.3659 55 -87.5383
56 -87.1875 57 -87.6425 58 -87.5710 59 -87.5675 60 -87.6296
61 -87.6086 62 -87.6684 63 -87.6659 64 -87.6563 65 -87.2067
66 -87.6098 67 -87.6026 68 -87.6128 69 -87.6658 70 -87.3414
71 -87.8532 72 -87.7842 73 -73.5857 74 -73.5902 75 -73.5555
76 -73.5372 77 -73.5465 78 -73.5021 79 -73.5211 80 -73.5364
81 -73.4725 82 -73.5081 83 -73.5072 84 -73.2989 85 -73.5652
86 -73.6605 87 -73.5240 88 -73.4578 89 -73.4636 90 -73.6513
91 -73.4947 92 -73.5066 93 -73.3854 94 -73.3548 95 -73.5429
96 -73.2416 97 -73.5840 98 -73.5891 99 -73.4733 100 -73.5863
101 -73.5299 102 -73.5355 103 -73.5090 104 -73.5263 105 -73.7536
106 -73.5863 107 -73.7266 108 -73.4967 109 -73.4454 110 -73.5144
111 -73.4860 112 -73.6543 113 -73.7617 114 -73.7473 115 -73.5043
116 -73.5995 117 -73.5546 118 -73.6485 119 -73.5681 120 -73.4935
121 -73.5380 122 -73.5236 123 -73.6774 124 -73.7181 125 -73.5844
126 -73.4688 127 -73.4836 128 -73.3316 129 -73.4745 130 -73.6930
131 -73.6619 132 -73.4261 133 -73.4787 134 -73.4688 135 -73.4801
136 -73.6747 137 -73.4516 138 -73.5898 139 -73.5672 140 -73.5823
141 -73.5840 142 -73.5687 143 -73.6050 144 -73.5743 145 -73.5287
146 -73.5175 147 -73.5329 148 -73.7253 149 -73.6082 150 -73.5074
151 -73.6641 152 -73.5882 153 -73.5552 154 -73.6264 155 -73.6000
156 -73.7453 157 -73.4816 158 -73.7091 159 -73.7844 160 -73.5843
161 -73.5027 162 -73.5819 163 -73.3714 164 -73.5118 165 -73.4054
166 -73.4938 167 -73.4180 168 -73.3923 169 -73.5614 170 -73.6396
171 -73.5478 172 -73.5219 173 -73.4500 174 -73.3747 175 -73.5070
176 -73.5934 177 -73.5216 178 -73.4856 179 -73.4825 180 -73.5352
181 -73.5920 182 -73.4674 183 -73.5685 184 -73.5274 185 -73.5418
186 -73.6133 187 -73.5599 188 -73.5637 189 -73.4902 190 -73.5543
191 -73.5568 192 -73.5349 193 -73.5159 194 -73.5497 195 -73.4409
196 -73.3412 197 -73.5418 198 -73.5749 199 -73.5014 200 -73.5911
201 -73.5430 202 -73.5797 203 -73.6237 204 -73.5864 205 -73.6711
206 -73.7862 207 -73.5095 208 -50.8347 209 -50.9135 210 -50.8739
211 -50.8721 212 -50.9553 213 -50.8827 214 -50.7833 215 -50.9782
216 -50.8024 217 -35.0337 218 -35.1601 219 -35.0567 220 -35.2082
221 -35.2345 222 -35.1427 223 -35.0059 224 -35.1678 225 -35.0560
226 -35.0570 227 -35.0906 228 -35.0410 229 -35.1648 230 -35.1091
231 -35.0976 232 -35.0482 233 -35.1131 234 -34.9123
E-fermi : 0.2705 XC(G=0): -8.4364 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2204 2.00000
2 -19.0719 2.00000
3 -19.0515 2.00000
4 -19.0128 2.00000
5 -18.9986 2.00000
6 -18.9725 2.00000
7 -18.9439 2.00000
8 -18.9004 2.00000
9 -18.8729 2.00000
10 -18.8631 2.00000
11 -18.8534 2.00000
12 -18.8440 2.00000
13 -18.8127 2.00000
14 -18.8013 2.00000
15 -18.7888 2.00000
16 -18.7563 2.00000
17 -18.7211 2.00000
18 -18.7111 2.00000
19 -18.6949 2.00000
20 -18.6787 2.00000
21 -18.6661 2.00000
22 -18.6451 2.00000
23 -18.6247 2.00000
24 -18.5942 2.00000
25 -18.5811 2.00000
26 -18.5655 2.00000
27 -18.5258 2.00000
28 -18.4862 2.00000
29 -18.4497 2.00000
30 -18.4361 2.00000
31 -18.4059 2.00000
32 -18.3647 2.00000
33 -18.3549 2.00000
34 -18.3328 2.00000
35 -18.3084 2.00000
36 -18.2587 2.00000
37 -18.2526 2.00000
38 -18.2258 2.00000
39 -18.1966 2.00000
40 -18.1347 2.00000
41 -18.1224 2.00000
42 -18.1085 2.00000
43 -18.0565 2.00000
44 -18.0334 2.00000
45 -17.9940 2.00000
46 -17.9726 2.00000
47 -17.9397 2.00000
48 -17.9082 2.00000
49 -17.8989 2.00000
50 -17.8824 2.00000
51 -17.8544 2.00000
52 -17.8362 2.00000
53 -17.8007 2.00000
54 -17.7849 2.00000
55 -17.7793 2.00000
56 -17.7619 2.00000
57 -17.7543 2.00000
58 -17.7319 2.00000
59 -17.7202 2.00000
60 -17.7088 2.00000
61 -17.6933 2.00000
62 -17.6615 2.00000
63 -17.6417 2.00000
64 -17.6330 2.00000
65 -17.6133 2.00000
66 -17.5954 2.00000
67 -17.5491 2.00000
68 -17.4919 2.00000
69 -17.4675 2.00000
70 -17.4532 2.00000
71 -17.4169 2.00000
72 -17.4075 2.00000
73 -17.3824 2.00000
74 -17.3671 2.00000
75 -17.3608 2.00000
76 -17.3542 2.00000
77 -17.3479 2.00000
78 -17.3423 2.00000
79 -17.3267 2.00000
80 -17.3237 2.00000
81 -17.3089 2.00000
82 -17.2986 2.00000
83 -17.2964 2.00000
84 -17.2908 2.00000
85 -17.2884 2.00000
86 -17.2792 2.00000
87 -17.2765 2.00000
88 -17.2722 2.00000
89 -17.2674 2.00000
90 -17.2614 2.00000
91 -17.2556 2.00000
92 -17.2538 2.00000
93 -17.2507 2.00000
94 -17.2410 2.00000
95 -17.2358 2.00000
96 -17.2293 2.00000
97 -17.2243 2.00000
98 -17.2235 2.00000
99 -17.2186 2.00000
100 -17.2138 2.00000
101 -17.2104 2.00000
102 -17.1996 2.00000
103 -17.1969 2.00000
104 -17.1948 2.00000
105 -17.1901 2.00000
106 -17.1834 2.00000
107 -17.1822 2.00000
108 -17.1793 2.00000
109 -17.1686 2.00000
110 -17.1680 2.00000
111 -17.1636 2.00000
112 -17.1588 2.00000
113 -17.1565 2.00000
114 -17.1537 2.00000
115 -17.1506 2.00000
116 -17.1456 2.00000
117 -17.1428 2.00000
118 -17.1411 2.00000
119 -17.1364 2.00000
120 -17.1311 2.00000
121 -17.1196 2.00000
122 -17.1158 2.00000
123 -17.1113 2.00000
124 -17.1068 2.00000
125 -17.1020 2.00000
126 -17.0919 2.00000
127 -17.0871 2.00000
128 -17.0851 2.00000
129 -17.0814 2.00000
130 -17.0754 2.00000
131 -17.0585 2.00000
132 -17.0461 2.00000
133 -17.0118 2.00000
134 -16.9722 2.00000
135 -16.9288 2.00000
136 -10.5261 2.00000
137 -10.4752 2.00000
138 -10.4616 2.00000
139 -10.4202 2.00000
140 -10.3818 2.00000
141 -10.3647 2.00000
142 -10.3202 2.00000
143 -10.3135 2.00000
144 -10.3071 2.00000
145 -9.1858 2.00000
146 -8.7540 2.00000
147 -8.7176 2.00000
148 -8.6734 2.00000
149 -8.6416 2.00000
150 -8.5491 2.00000
151 -8.5120 2.00000
152 -8.4108 2.00000
153 -8.3671 2.00000
154 -8.3230 2.00000
155 -8.3102 2.00000
156 -8.2875 2.00000
157 -8.2814 2.00000
158 -8.2114 2.00000
159 -8.1715 2.00000
160 -8.1501 2.00000
161 -8.1179 2.00000
162 -8.0985 2.00000
163 -8.0506 2.00000
164 -7.9418 2.00000
165 -7.9102 2.00000
166 -7.8742 2.00000
167 -7.8483 2.00000
168 -7.8394 2.00000
169 -7.8119 2.00000
170 -7.7233 2.00000
171 -7.7087 2.00000
172 -7.6584 2.00000
173 -7.6035 2.00000
174 -7.5517 2.00000
175 -7.4728 2.00000
176 -7.2640 2.00000
177 -7.2197 2.00000
178 -7.2056 2.00000
179 -7.1894 2.00000
180 -7.1366 2.00000
181 -7.1104 2.00000
182 -7.0870 2.00000
183 -7.0460 2.00000
184 -6.9544 2.00000
185 -6.9284 2.00000
186 -6.6571 2.00000
187 -6.6130 2.00000
188 -6.5950 2.00000
189 -6.5491 2.00000
190 -6.4932 2.00000
191 -6.4685 2.00000
192 -6.4491 2.00000
193 -6.4420 2.00000
194 -6.4130 2.00000
195 -6.4009 2.00000
196 -6.3596 2.00000
197 -6.2805 2.00000
198 -6.2604 2.00000
199 -6.2358 2.00000
200 -6.2065 2.00000
201 -6.1680 2.00000
202 -6.0868 2.00000
203 -6.0841 2.00000
204 -6.0520 2.00000
205 -6.0364 2.00000
206 -6.0201 2.00000
207 -5.9613 2.00000
208 -5.9269 2.00000
209 -5.9124 2.00000
210 -5.8821 2.00000
211 -5.7939 2.00000
212 -5.7648 2.00000
213 -5.7007 2.00000
214 -5.6986 2.00000
215 -5.6645 2.00000
216 -5.6082 2.00000
217 -5.4764 2.00000
218 -5.4543 2.00000
219 -5.4294 2.00000
220 -5.3834 2.00000
221 -5.3632 2.00000
222 -5.3560 2.00000
223 -5.3556 2.00000
224 -5.3286 2.00000
225 -5.3270 2.00000
226 -5.2983 2.00000
227 -5.2952 2.00000
228 -5.2767 2.00000
229 -5.2746 2.00000
230 -5.2530 2.00000
231 -5.2385 2.00000
232 -5.2243 2.00000
233 -5.2206 2.00000
234 -5.2127 2.00000
235 -5.2007 2.00000
236 -5.1965 2.00000
237 -5.1824 2.00000
238 -5.1781 2.00000
239 -5.1612 2.00000
240 -5.1536 2.00000
241 -5.1378 2.00000
242 -5.1304 2.00000
243 -5.1275 2.00000
244 -5.1262 2.00000
245 -5.1102 2.00000
246 -5.1074 2.00000
247 -5.0946 2.00000
248 -5.0900 2.00000
249 -5.0776 2.00000
250 -5.0767 2.00000
251 -5.0685 2.00000
252 -5.0630 2.00000
253 -5.0502 2.00000
254 -5.0395 2.00000
255 -5.0347 2.00000
256 -5.0263 2.00000
257 -5.0224 2.00000
258 -5.0091 2.00000
259 -4.9934 2.00000
260 -4.9917 2.00000
261 -4.9892 2.00000
262 -4.9730 2.00000
263 -4.9611 2.00000
264 -4.9548 2.00000
265 -4.9466 2.00000
266 -4.9423 2.00000
267 -4.9311 2.00000
268 -4.9178 2.00000
269 -4.9071 2.00000
270 -4.8954 2.00000
271 -4.8775 2.00000
272 -4.8692 2.00000
273 -4.8607 2.00000
274 -4.8519 2.00000
275 -4.8401 2.00000
276 -4.8198 2.00000
277 -4.7981 2.00000
278 -4.7733 2.00000
279 -4.7490 2.00000
280 -3.7294 2.00000
281 -3.6653 2.00000
282 -3.6114 2.00000
283 -3.6067 2.00000
284 -3.5889 2.00000
285 -3.5413 2.00000
286 -3.5164 2.00000
287 -3.4896 2.00000
288 -3.4728 2.00000
289 -3.4559 2.00000
290 -3.4104 2.00000
291 -3.3988 2.00000
292 -3.3619 2.00000
293 -3.3537 2.00000
294 -3.3353 2.00000
295 -3.2960 2.00000
296 -3.2921 2.00000
297 -3.2288 2.00000
298 -3.0501 2.00000
299 -3.0370 2.00000
300 -3.0254 2.00000
301 -3.0085 2.00000
302 -2.9939 2.00000
303 -2.9822 2.00000
304 -2.9720 2.00000
305 -2.9346 2.00000
306 -2.9314 2.00000
307 -2.9214 2.00000
308 -2.9108 2.00000
309 -2.9039 2.00000
310 -2.8979 2.00000
311 -2.8904 2.00000
312 -2.8826 2.00000
313 -2.8750 2.00000
314 -2.8655 2.00000
315 -2.8548 2.00000
316 -2.8450 2.00000
317 -2.8164 2.00000
318 -2.8123 2.00000
319 -2.7966 2.00000
320 -2.7858 2.00000
321 -2.7653 2.00000
322 -2.7367 2.00000
323 -2.7346 2.00000
324 -2.7292 2.00000
325 -2.7051 2.00000
326 -2.6948 2.00000
327 -2.6845 2.00000
328 -2.6578 2.00000
329 -2.6497 2.00000
330 -2.6296 2.00000
331 -2.6221 2.00000
332 -2.6096 2.00000
333 -2.5917 2.00000
334 -2.5863 2.00000
335 -2.5649 2.00000
336 -2.5587 2.00000
337 -2.5419 2.00000
338 -2.5367 2.00000
339 -2.5156 2.00000
340 -2.5124 2.00000
341 -2.5071 2.00000
342 -2.4988 2.00000
343 -2.4844 2.00000
344 -2.4754 2.00000
345 -2.4679 2.00000
346 -2.4492 2.00000
347 -2.4477 2.00000
348 -2.4390 2.00000
349 -2.4344 2.00000
350 -2.4086 2.00000
351 -2.3946 2.00000
352 -2.3906 2.00000
353 -2.3801 2.00000
354 -2.3779 2.00000
355 -2.3584 2.00000
356 -2.3470 2.00000
357 -2.3390 2.00000
358 -2.3376 2.00000
359 -2.3196 2.00000
360 -2.3131 2.00000
361 -2.2932 2.00000
362 -2.2818 2.00000
363 -2.2723 2.00000
364 -2.2563 2.00000
365 -2.2467 2.00000
366 -2.2266 2.00000
367 -2.2133 2.00000
368 -2.2056 2.00000
369 -2.1742 2.00000
370 -2.1667 2.00000
371 -2.1470 2.00000
372 -2.1410 2.00000
373 -2.1246 2.00000
374 -2.1204 2.00000
375 -2.1132 2.00000
376 -2.1015 2.00000
377 -2.0880 2.00000
378 -2.0796 2.00000
379 -2.0710 2.00000
380 -2.0638 2.00000
381 -2.0447 2.00000
382 -2.0419 2.00000
383 -2.0338 2.00000
384 -2.0273 2.00000
385 -2.0195 2.00000
386 -2.0022 2.00000
387 -2.0018 2.00000
388 -1.9940 2.00000
389 -1.9822 2.00000
390 -1.9738 2.00000
391 -1.9529 2.00000
392 -1.9456 2.00000
393 -1.9424 2.00000
394 -1.9325 2.00000
395 -1.9114 2.00000
396 -1.8994 2.00000
397 -1.8929 2.00000
398 -1.8847 2.00000
399 -1.8723 2.00000
400 -1.8685 2.00000
401 -1.8592 2.00000
402 -1.8514 2.00000
403 -1.8384 2.00000
404 -1.8311 2.00000
405 -1.8253 2.00000
406 -1.8181 2.00000
407 -1.8120 2.00000
408 -1.7985 2.00000
409 -1.7921 2.00000
410 -1.7753 2.00000
411 -1.7719 2.00000
412 -1.7614 2.00000
413 -1.7586 2.00000
414 -1.7409 2.00000
415 -1.7312 2.00000
416 -1.7144 2.00000
417 -1.7048 2.00000
418 -1.6969 2.00000
419 -1.6842 2.00000
420 -1.6818 2.00000
421 -1.6773 2.00000
422 -1.6620 2.00000
423 -1.6526 2.00000
424 -1.6404 2.00000
425 -1.6375 2.00000
426 -1.6332 2.00000
427 -1.6113 2.00000
428 -1.6100 2.00000
429 -1.5962 2.00000
430 -1.5898 2.00000
431 -1.5735 2.00000
432 -1.5723 2.00000
433 -1.5699 2.00000
434 -1.5648 2.00000
435 -1.5585 2.00000
436 -1.5400 2.00000
437 -1.5229 2.00000
438 -1.5112 2.00000
439 -1.5001 2.00000
440 -1.4869 2.00000
441 -1.4780 2.00000
442 -1.4687 2.00000
443 -1.4538 2.00000
444 -1.4300 2.00000
445 -1.4163 2.00000
446 -1.4060 2.00000
447 -1.3986 2.00000
448 -1.3780 2.00000
449 -1.3721 2.00000
450 -1.3666 2.00000
451 -1.3599 2.00000
452 -1.3519 2.00000
453 -1.3408 2.00000
454 -1.3328 2.00000
455 -1.3274 2.00000
456 -1.3154 2.00000
457 -1.3008 2.00000
458 -1.2934 2.00000
459 -1.2862 2.00000
460 -1.2763 2.00000
461 -1.2616 2.00000
462 -1.2513 2.00000
463 -1.2302 2.00000
464 -1.2170 2.00000
465 -1.2163 2.00000
466 -1.2115 2.00000
467 -1.2040 2.00000
468 -1.1886 2.00000
469 -1.1787 2.00000
470 -1.1652 2.00000
471 -1.1459 2.00000
472 -1.1322 2.00000
473 -1.1184 2.00000
474 -1.1050 2.00000
475 -1.0880 2.00000
476 -1.0823 2.00000
477 -1.0701 2.00000
478 -1.0572 2.00000
479 -1.0489 2.00000
480 -1.0172 2.00000
481 -1.0125 2.00000
482 -1.0040 2.00000
483 -0.9791 2.00000
484 -0.9689 2.00000
485 -0.9595 2.00000
486 -0.9360 2.00000
487 -0.9324 2.00000
488 -0.9224 2.00000
489 -0.9124 2.00000
490 -0.9059 2.00000
491 -0.8856 2.00000
492 -0.8792 2.00000
493 -0.8764 2.00000
494 -0.8659 2.00000
495 -0.8578 2.00000
496 -0.8393 2.00000
497 -0.8304 2.00000
498 -0.8152 2.00000
499 -0.8107 2.00000
500 -0.8007 2.00000
501 -0.7925 2.00000
502 -0.7854 2.00000
503 -0.7790 2.00000
504 -0.7637 2.00000
505 -0.7434 2.00000
506 -0.7362 2.00000
507 -0.7351 2.00000
508 -0.7267 2.00000
509 -0.7124 2.00000
510 -0.7086 2.00000
511 -0.6992 2.00000
512 -0.6948 2.00000
513 -0.6845 2.00000
514 -0.6800 2.00000
515 -0.6638 2.00000
516 -0.6584 2.00000
517 -0.6472 2.00000
518 -0.6297 2.00000
519 -0.6195 2.00000
520 -0.6067 2.00000
521 -0.5964 2.00000
522 -0.5938 2.00000
523 -0.5728 2.00000
524 -0.5706 2.00000
525 -0.5630 2.00000
526 -0.5596 2.00000
527 -0.5366 2.00000
528 -0.5230 2.00000
529 -0.5203 2.00000
530 -0.5146 2.00000
531 -0.4939 2.00000
532 -0.4871 2.00000
533 -0.4733 2.00000
534 -0.4409 2.00001
535 -0.4372 2.00001
536 -0.4329 2.00001
537 -0.4220 2.00001
538 -0.4149 2.00001
539 -0.4053 2.00002
540 -0.3942 2.00003
541 -0.3837 2.00004
542 -0.3670 2.00006
543 -0.3526 2.00010
544 -0.3462 2.00012
545 -0.3313 2.00018
546 -0.3283 2.00019
547 -0.3205 2.00024
548 -0.3032 2.00038
549 -0.2941 2.00049
550 -0.2860 2.00060
551 -0.2728 2.00084
552 -0.2653 2.00100
553 -0.2490 2.00148
554 -0.2382 2.00190
555 -0.2304 2.00227
556 -0.2201 2.00285
557 -0.2106 2.00350
558 -0.1831 2.00613
559 -0.1639 2.00882
560 -0.1249 2.01723
561 -0.1049 2.02332
562 -0.0988 2.02543
563 -0.0943 2.02706
564 -0.0789 2.03309
565 -0.0640 2.03953
566 -0.0453 2.04810
567 -0.0268 2.05653
568 0.0015 2.06717
569 0.0227 2.07085
570 0.0750 2.04526
571 0.0758 2.04424
572 0.0841 2.03304
573 0.1156 1.96640
574 0.1300 1.92122
575 0.1532 1.82736
576 0.1736 1.72288
577 5.6894 0.00000
578 6.6808 0.00000
579 6.7138 0.00000
580 6.7341 0.00000
581 6.7543 0.00000
582 6.8319 0.00000
583 6.8747 0.00000
584 7.3318 0.00000
585 7.3994 0.00000
586 7.4223 0.00000
587 7.4579 0.00000
588 7.4697 0.00000
589 7.4830 0.00000
590 7.5070 0.00000
591 7.5142 0.00000
592 7.5363 0.00000
593 7.5690 0.00000
594 7.6033 0.00000
595 7.6358 0.00000
596 7.9136 0.00000
597 7.9470 0.00000
598 7.9791 0.00000
599 8.0055 0.00000
600 8.0477 0.00000
601 8.0621 0.00000
602 8.0705 0.00000
603 8.1314 0.00000
604 8.1492 0.00000
605 8.1700 0.00000
606 8.2038 0.00000
607 8.2285 0.00000
608 8.2610 0.00000
609 8.2976 0.00000
610 8.3301 0.00000
611 8.3394 0.00000
612 8.3818 0.00000
613 8.4043 0.00000
614 8.4278 0.00000
615 8.4507 0.00000
616 8.4564 0.00000
617 8.5005 0.00000
618 8.5066 0.00000
619 8.5611 0.00000
620 8.5860 0.00000
621 8.6030 0.00000
622 8.6367 0.00000
623 8.6440 0.00000
624 8.6551 0.00000
625 8.6905 0.00000
626 8.7071 0.00000
627 8.7330 0.00000
628 8.7422 0.00000
629 8.7633 0.00000
630 8.7670 0.00000
631 8.7820 0.00000
632 8.8095 0.00000
633 8.8436 0.00000
634 8.8817 0.00000
635 8.9035 0.00000
636 8.9147 0.00000
637 8.9390 0.00000
638 8.9543 0.00000
639 8.9749 0.00000
640 8.9975 0.00000
641 9.0122 0.00000
642 9.0244 0.00000
643 9.0574 0.00000
644 9.0658 0.00000
645 9.0789 0.00000
646 9.0943 0.00000
647 9.1097 0.00000
648 9.1116 0.00000
649 9.1432 0.00000
650 9.1448 0.00000
651 9.1823 0.00000
652 9.1976 0.00000
653 9.2122 0.00000
654 9.2268 0.00000
655 9.2378 0.00000
656 9.2450 0.00000
657 9.2776 0.00000
658 9.2896 0.00000
659 9.3053 0.00000
660 9.3199 0.00000
661 9.3335 0.00000
662 9.3437 0.00000
663 9.3497 0.00000
664 9.3665 0.00000
665 9.3838 0.00000
666 9.3951 0.00000
667 9.4021 0.00000
668 9.4347 0.00000
669 9.4417 0.00000
670 9.4538 0.00000
671 9.4721 0.00000
672 9.4858 0.00000
673 9.5074 0.00000
674 9.5194 0.00000
675 9.5265 0.00000
676 9.5349 0.00000
677 9.5528 0.00000
678 9.5575 0.00000
679 9.5937 0.00000
680 9.5999 0.00000
681 9.6089 0.00000
682 9.6169 0.00000
683 9.6264 0.00000
684 9.6471 0.00000
685 9.6551 0.00000
686 9.6697 0.00000
687 9.6855 0.00000
688 9.7040 0.00000
689 9.7109 0.00000
690 9.7263 0.00000
691 9.7342 0.00000
692 9.7483 0.00000
693 9.7598 0.00000
694 9.7687 0.00000
695 9.7835 0.00000
696 9.8041 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.903 26.377 0.000 -0.002 -0.001 0.000 -0.003 -0.001
26.377 36.811 0.000 -0.002 -0.001 0.001 -0.004 -0.002
0.000 0.000 4.236 -0.000 0.000 7.897 -0.001 0.000
-0.002 -0.002 -0.000 4.236 -0.000 -0.001 7.897 -0.000
-0.001 -0.001 0.000 -0.000 4.235 0.000 -0.000 7.897
0.000 0.001 7.897 -0.001 0.000 14.735 -0.001 0.000
-0.003 -0.004 -0.001 7.897 -0.000 -0.001 14.735 -0.001
-0.001 -0.002 0.000 -0.000 7.897 0.000 -0.001 14.734
total augmentation occupancy for first ion, spin component: 1
13.062 -6.902 0.124 0.147 0.230 -0.048 -0.059 -0.091
-6.902 3.779 -0.083 -0.083 -0.143 0.029 0.033 0.054
0.124 -0.083 5.944 0.052 -0.290 -1.952 -0.016 0.112
0.147 -0.083 0.052 6.375 -0.133 -0.016 -2.126 0.047
0.230 -0.143 -0.290 -0.133 5.729 0.112 0.047 -1.869
-0.048 0.029 -1.952 -0.016 0.112 0.661 0.006 -0.042
-0.059 0.033 -0.016 -2.126 0.047 0.006 0.728 -0.018
-0.091 0.054 0.112 0.047 -1.869 -0.042 -0.018 0.630
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13837.56605-13488.93953-11146.72546 159.60027 349.37699 152.29046
Hartree 9385.12039 9505.93812 10036.15397 75.46545 168.03620 63.39252
E(xc) -5308.11915 -5307.45068 -5304.53096 0.13074 0.34845 0.18810
Local -12373.72918-12798.89264-15463.18594 -230.95745 -492.91303 -201.65344
n-local -1145.89635 -1147.08168 -1059.67622 2.56921 3.17822 1.28101
augment 587.53430 586.15847 566.42778 -0.51379 -1.68579 -0.95865
Kinetic 21252.03067 21203.92186 20836.86941 -5.41879 -40.35286 -21.97432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9793715 -17.7000700 -106.0214174 0.8756376 -14.0118264 -7.4343268
in kB -6.0089938 -8.8785635 -53.1815913 0.4392301 -7.0284971 -3.7291458
external PRESSURE = -22.6897162 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.175E+01 -.168E+02 0.107E+02 -.129E+01 0.167E+02 -.996E+01 -.580E+00 0.791E-01 -.709E+00 0.107E-02 -.842E-02 -.570E-02
0.771E+01 -.481E+01 -.555E+01 -.825E+01 0.633E+01 0.592E+01 0.604E+00 -.160E+01 -.518E+00 -.392E-02 -.183E-02 0.575E-02
0.637E+01 0.133E+01 0.511E+01 -.598E+01 -.932E+00 -.457E+01 -.389E+00 -.434E+00 -.587E+00 0.259E-02 -.360E-02 -.312E-03
0.955E+01 -.574E+01 -.114E+02 -.102E+02 0.529E+01 0.110E+02 0.690E+00 0.501E+00 0.304E+00 0.104E-02 -.119E-02 0.587E-02
0.433E+02 -.442E+01 0.396E+02 -.452E+02 0.249E+01 -.422E+02 0.177E+01 0.194E+01 0.263E+01 -.829E-03 -.113E-02 0.462E-02
0.744E+01 -.523E+02 0.405E+02 -.956E+01 0.546E+02 -.437E+02 0.196E+01 -.215E+01 0.312E+01 -.740E-03 -.343E-02 -.439E-02
0.382E+01 0.161E+02 0.867E+01 -.317E+01 -.145E+02 -.791E+01 -.478E+00 -.177E+01 -.620E+00 0.578E-03 -.752E-03 -.440E-03
-.140E+02 0.528E+02 -.216E+02 0.119E+02 -.565E+02 0.228E+02 0.211E+01 0.360E+01 -.128E+01 -.105E-02 -.231E-02 -.489E-02
-.255E+01 0.803E+01 0.124E+01 0.170E+01 -.770E+01 -.123E+01 0.760E+00 -.113E+00 0.124E+00 0.235E-02 0.309E-02 -.611E-02
0.554E+02 0.486E+01 -.491E+02 -.567E+02 -.305E+01 0.514E+02 0.131E+01 -.171E+01 -.226E+01 -.412E-03 0.237E-02 0.587E-02
0.120E+02 0.353E+01 0.194E+01 -.111E+02 -.298E+01 -.191E+01 -.746E+00 -.755E+00 0.282E-01 0.323E-02 0.685E-02 -.112E-02
0.107E+02 -.767E+01 -.669E+01 -.111E+02 0.642E+01 0.595E+01 0.246E+00 0.129E+01 0.610E+00 0.425E-02 0.279E-02 0.123E-02
-.639E+02 0.634E+01 0.263E+02 0.671E+02 -.583E+01 -.269E+02 -.317E+01 -.403E+00 0.653E+00 0.769E-03 -.725E-03 0.574E-02
0.113E+02 0.115E+02 -.286E+01 -.106E+02 -.122E+02 0.230E+01 -.648E+00 0.637E+00 0.593E+00 0.261E-02 0.335E-03 -.644E-02
-.430E+01 0.518E+01 0.213E+01 0.447E+01 -.502E+01 -.284E+01 -.887E-01 -.167E+00 0.779E+00 0.734E-03 -.910E-04 0.150E-03
0.103E+02 -.731E+01 -.257E+01 -.107E+02 0.604E+01 0.241E+01 0.454E+00 0.127E+01 -.338E-01 -.101E-02 0.205E-02 -.219E-02
-.435E+02 0.130E+02 0.220E+02 0.477E+02 -.121E+02 -.232E+02 -.419E+01 -.945E+00 0.113E+01 0.318E-03 0.489E-02 -.616E-02
0.433E+02 0.555E+01 -.418E+02 -.456E+02 -.273E+01 0.446E+02 0.222E+01 -.286E+01 -.267E+01 -.175E-02 0.599E-03 0.163E-02
-.657E+01 0.530E+01 -.111E+02 0.539E+01 -.462E+01 0.101E+02 0.113E+01 -.753E+00 0.113E+01 -.692E-04 -.293E-02 -.304E-02
0.260E+02 -.148E+01 -.108E+02 -.243E+02 0.342E+00 0.919E+01 -.174E+01 0.123E+01 0.163E+01 -.133E-02 -.157E-02 -.464E-03
-.465E+02 0.765E+01 0.269E+02 0.511E+02 -.698E+01 -.280E+02 -.450E+01 -.656E+00 0.993E+00 0.182E-02 0.160E-02 0.488E-02
0.472E+02 0.691E+01 -.424E+02 -.488E+02 -.371E+01 0.445E+02 0.181E+01 -.334E+01 -.203E+01 -.424E-03 0.355E-02 -.137E-03
-.878E+00 -.723E+01 0.397E+01 0.809E-02 0.765E+01 -.465E+01 0.925E+00 -.395E+00 0.588E+00 -.247E-03 0.148E-02 0.214E-02
0.995E+01 -.522E+01 -.260E+01 -.914E+01 0.400E+01 0.228E+01 -.772E+00 0.124E+01 0.367E+00 -.211E-02 0.183E-03 -.134E-03
0.943E+01 -.209E+02 0.163E+02 -.803E+01 0.203E+02 -.153E+02 -.157E+01 0.494E+00 -.973E+00 -.482E-04 -.507E-02 -.580E-02
-.138E+02 -.802E+00 0.440E+01 0.128E+02 0.110E+01 -.323E+01 0.950E+00 -.203E+00 -.131E+01 -.297E-04 -.409E-03 0.553E-02
0.196E+01 0.135E+01 0.112E+02 -.231E+01 -.155E+01 -.109E+02 0.387E+00 0.143E-01 -.146E+00 -.637E-03 0.828E-03 -.266E-02
-.280E+01 0.305E+01 0.411E+01 0.271E+01 -.286E+01 -.413E+01 0.124E+00 -.206E+00 -.178E+00 -.335E-02 0.180E-02 0.363E-02
0.132E+02 -.845E+01 -.671E+01 -.117E+02 0.876E+01 0.682E+01 -.151E+01 -.292E+00 -.172E+00 -.354E-02 0.476E-03 0.600E-02
0.105E+01 -.530E+02 0.521E+02 -.372E+01 0.546E+02 -.545E+02 0.267E+01 -.151E+01 0.233E+01 -.100E-02 -.295E-02 -.463E-02
0.108E+02 0.104E+02 -.478E+01 -.104E+02 -.101E+02 0.546E+01 -.294E+00 -.276E+00 -.659E+00 -.916E-03 -.164E-03 0.290E-02
-.552E+01 0.578E+02 -.280E+02 0.412E+01 -.619E+02 0.287E+02 0.130E+01 0.398E+01 -.679E+00 -.506E-03 -.188E-02 -.237E-02
-.833E+01 0.514E+01 -.516E+01 0.767E+01 -.488E+01 0.407E+01 0.600E+00 -.245E+00 0.116E+01 -.227E-04 0.421E-02 -.307E-02
0.107E+02 0.689E+01 -.438E+01 -.883E+01 -.647E+01 0.302E+01 -.205E+01 -.554E+00 0.137E+01 -.115E-02 0.280E-02 0.528E-02
-.231E+02 0.701E+01 -.382E+02 0.255E+02 -.906E+01 0.412E+02 -.245E+01 0.212E+01 -.284E+01 -.114E-03 0.244E-02 -.860E-03
0.467E+02 -.117E+02 0.266E+02 -.508E+02 0.994E+01 -.280E+02 0.397E+01 0.178E+01 0.143E+01 -.441E-02 -.281E-03 -.123E-02
-.523E+01 0.936E+01 -.290E+01 0.400E+01 -.934E+01 0.239E+01 0.116E+01 0.290E-01 0.503E+00 -.189E-02 -.633E-03 0.269E-02
-.786E+01 0.117E+02 -.832E+01 0.781E+01 -.125E+02 0.795E+01 -.143E-01 0.783E+00 0.521E+00 -.205E-02 -.180E-03 -.541E-02
0.117E+02 0.339E+01 0.119E+01 -.114E+02 -.303E+01 -.962E+00 -.308E+00 -.406E+00 -.340E+00 -.273E-02 -.796E-03 0.135E-02
0.140E+01 0.559E+01 -.436E+00 -.111E+01 -.586E+01 0.535E+00 -.299E+00 0.223E+00 -.222E+00 -.462E-03 0.666E-03 0.967E-03
0.646E+01 -.450E+01 -.687E+01 -.605E+01 0.303E+01 0.648E+01 -.495E+00 0.143E+01 0.437E+00 -.802E-03 0.492E-03 -.345E-02
-.496E+01 0.344E+01 0.864E+01 0.464E+01 -.370E+01 -.842E+01 0.175E+00 0.242E+00 -.352E+00 -.229E-02 -.154E-02 0.815E-04
-.352E+01 0.991E+01 0.301E+01 0.226E+01 -.802E+01 -.273E+01 0.119E+01 -.207E+01 -.222E+00 -.228E-02 -.307E-02 -.506E-02
0.133E+02 0.169E+01 -.128E+02 -.114E+02 -.190E+01 0.115E+02 -.179E+01 0.591E-01 0.135E+01 -.789E-03 -.218E-02 -.500E-02
0.916E+01 0.160E+01 0.154E+01 -.849E+01 -.153E+01 -.178E+01 -.632E+00 -.156E+00 0.170E+00 -.429E-02 0.102E-03 0.284E-02
-.655E+01 0.476E+01 0.478E+00 0.705E+01 -.520E+01 -.173E+00 -.571E+00 0.474E+00 -.309E+00 -.246E-03 0.321E-02 0.799E-03
-.365E+01 -.727E+01 -.110E+01 0.314E+01 0.789E+01 0.868E+00 0.543E+00 -.547E+00 0.182E+00 -.335E-02 0.975E-03 0.418E-02
0.146E+01 -.105E+02 0.391E+01 -.390E+00 0.103E+02 -.308E+01 -.104E+01 0.197E+00 -.687E+00 0.815E-03 0.137E-02 0.288E-02
-.190E+00 -.149E+02 0.135E+02 0.127E+01 0.151E+02 -.128E+02 -.116E+01 -.134E+00 -.788E+00 0.967E-03 -.906E-02 -.707E-02
-.607E+02 -.356E+01 -.235E+02 0.645E+02 0.242E+01 0.250E+02 -.365E+01 0.109E+01 -.145E+01 0.534E-02 -.230E-02 0.712E-02
-.359E+01 -.531E+01 0.918E+01 0.379E+01 0.493E+01 -.881E+01 -.220E+00 0.331E+00 -.342E+00 -.109E-02 -.184E-02 -.267E-02
-.171E+02 0.976E-01 0.138E+01 0.162E+02 -.947E+00 -.922E+00 0.782E+00 0.931E+00 -.616E+00 0.207E-02 -.297E-02 0.780E-02
0.152E+00 -.161E+01 -.734E+01 0.181E+01 0.215E+01 0.722E+01 -.206E+01 -.672E+00 0.322E-02 0.384E-02 0.103E-02 0.732E-02
-.343E+01 -.610E+02 0.419E+02 0.107E+01 0.621E+02 -.444E+02 0.233E+01 -.929E+00 0.273E+01 -.102E-02 -.468E-02 -.635E-02
-.155E+01 0.148E+02 -.658E+01 0.158E+01 -.144E+02 0.748E+01 0.124E+00 -.378E+00 -.969E+00 0.189E-02 -.178E-03 0.358E-02
-.209E+02 0.557E+02 -.247E+02 0.190E+02 -.592E+02 0.254E+02 0.179E+01 0.335E+01 -.776E+00 -.848E-03 -.316E-02 -.487E-02
-.796E+01 0.653E+01 -.121E+01 0.759E+01 -.617E+01 0.114E+01 0.264E+00 -.279E+00 0.901E-01 -.250E-02 0.425E-02 -.692E-02
-.103E+02 0.757E+01 -.271E+01 0.119E+02 -.826E+01 0.191E+01 -.173E+01 0.650E+00 0.769E+00 0.270E-02 -.217E-03 0.994E-02
-.317E+00 0.231E+01 0.791E+01 0.391E+00 -.190E+01 -.757E+01 -.407E-01 -.555E+00 -.297E+00 -.271E-02 0.599E-02 -.315E-02
-.115E+02 -.941E+00 0.456E+01 0.109E+02 0.426E+00 -.457E+01 0.436E+00 0.613E+00 0.782E-01 -.250E-03 0.291E-02 0.282E-02
-.235E+02 -.271E+01 -.841E+01 0.220E+02 0.183E+01 0.772E+01 0.145E+01 0.101E+01 0.727E+00 0.454E-03 -.229E-02 0.522E-02
-.322E+01 0.760E+01 -.192E+01 0.368E+01 -.827E+01 0.208E+01 -.478E+00 0.645E+00 -.114E+00 -.607E-03 -.206E-03 -.100E-01
-.338E+01 0.345E+01 -.148E+01 0.358E+01 -.287E+01 0.188E+01 -.161E+00 -.557E+00 -.546E+00 0.164E-02 -.224E-02 0.317E-02
-.311E+01 0.900E+01 -.109E+02 0.354E+01 -.843E+01 0.104E+02 -.553E+00 -.618E+00 0.471E+00 0.181E-02 0.222E-02 -.241E-02
-.502E+02 0.845E+01 0.193E+02 0.549E+02 -.683E+01 -.204E+02 -.496E+01 -.147E+01 0.103E+01 0.231E-02 0.463E-02 -.455E-02
-.171E+02 0.324E+01 0.730E+01 0.170E+02 -.285E+01 -.671E+01 0.881E-02 -.397E+00 -.548E+00 0.402E-02 0.209E-02 0.266E-02
-.160E+02 -.397E+01 -.201E+00 0.149E+02 0.375E+01 -.142E+00 0.108E+01 0.220E+00 0.452E+00 0.119E-02 -.395E-02 -.690E-02
0.116E+01 0.147E+01 -.582E+01 -.298E-03 -.611E+00 0.589E+01 -.110E+01 -.931E+00 -.643E-01 0.283E-02 0.446E-04 -.320E-02
-.367E+01 -.654E+01 -.614E+00 0.452E+01 0.638E+01 0.833E+00 -.761E+00 0.140E+00 -.316E+00 0.234E-02 0.139E-02 0.531E-02
0.243E+02 -.652E+01 -.328E+02 -.262E+02 0.798E+01 0.366E+02 0.186E+01 -.126E+01 -.400E+01 0.333E-03 0.620E-02 -.433E-03
-.745E+01 -.118E+02 -.583E+01 0.694E+01 0.118E+02 0.500E+01 0.529E+00 0.947E-01 0.816E+00 0.194E-02 0.209E-02 0.648E-02
0.107E+02 0.397E+01 0.101E+02 -.919E+01 -.386E+01 -.947E+01 -.149E+01 0.130E+00 -.701E+00 0.244E-02 0.428E-03 0.151E-02
0.111E+02 -.645E+02 -.650E+02 -.137E+02 0.780E+02 0.803E+02 0.265E+01 -.133E+02 -.155E+02 0.449E-03 -.115E-01 -.450E-02
0.813E+01 0.250E+02 0.519E+02 -.628E+01 -.365E+02 -.676E+02 -.173E+01 0.115E+02 0.157E+02 -.270E-02 -.525E-02 0.769E-02
-.757E+01 -.484E+02 0.810E+02 0.101E+02 0.601E+02 -.964E+02 -.256E+01 -.118E+02 0.154E+02 0.216E-02 -.116E-01 -.873E-02
0.379E+02 0.345E+02 -.101E+03 -.389E+02 -.455E+02 0.118E+03 0.984E+00 0.109E+02 -.170E+02 -.664E-03 0.264E-02 0.113E-01
0.614E+02 -.343E+01 0.746E+02 -.746E+02 0.459E+01 -.900E+02 0.130E+02 -.110E+01 0.156E+02 0.230E-02 -.902E-03 0.818E-03
0.523E+02 0.170E+02 -.799E+02 -.647E+02 -.219E+02 0.954E+02 0.124E+02 0.493E+01 -.154E+02 0.432E-02 -.491E-02 0.819E-02
-.407E+01 -.699E+02 -.562E+02 0.145E+02 0.822E+02 0.698E+02 -.104E+02 -.123E+02 -.135E+02 -.543E-02 -.172E-02 0.895E-02
-.377E+02 -.643E+02 -.354E+02 0.523E+02 0.748E+02 0.486E+02 -.146E+02 -.106E+02 -.133E+02 -.219E-02 0.254E-03 0.287E-02
0.246E+02 -.222E+02 0.752E+02 -.290E+02 0.296E+02 -.878E+02 0.443E+01 -.755E+01 0.127E+02 -.360E-04 -.120E-02 0.582E-02
0.834E+00 0.972E+02 -.735E+02 0.104E+01 -.112E+03 0.910E+02 -.190E+01 0.144E+02 -.175E+02 0.171E-02 -.364E-02 -.107E-01
0.481E+02 0.345E+02 0.397E+02 -.590E+02 -.385E+02 -.521E+02 0.109E+02 0.401E+01 0.126E+02 -.243E-02 -.160E-02 -.627E-03
0.369E+02 -.133E+02 -.682E+02 -.469E+02 0.208E+02 0.832E+02 0.978E+01 -.748E+01 -.152E+02 -.177E-02 -.287E-02 -.726E-02
-.426E+02 -.562E+01 -.441E+02 0.546E+02 -.960E+00 0.601E+02 -.119E+02 0.658E+01 -.161E+02 0.619E-03 -.929E-02 -.800E-02
-.283E+02 -.382E+02 0.893E+02 0.399E+02 0.388E+02 -.105E+03 -.116E+02 -.545E+00 0.156E+02 -.115E-02 -.938E-02 -.102E-01
-.476E+01 -.256E+02 -.518E+02 0.642E+01 0.359E+02 0.649E+02 -.159E+01 -.102E+02 -.131E+02 0.525E-02 0.135E-02 -.372E-02
0.181E+02 0.661E+02 0.568E+02 -.141E+02 -.805E+02 -.747E+02 -.403E+01 0.143E+02 0.179E+02 0.471E-02 0.526E-02 0.637E-02
0.129E+02 -.403E+02 0.645E+02 -.145E+02 0.514E+02 -.789E+02 0.163E+01 -.111E+02 0.143E+02 0.351E-02 0.103E-01 -.583E-02
0.299E+02 0.196E+02 -.828E+02 -.303E+02 -.300E+02 0.971E+02 0.333E+00 0.104E+02 -.142E+02 0.124E-02 0.125E-02 0.261E-02
0.456E+02 -.457E+02 0.780E+02 -.595E+02 0.555E+02 -.956E+02 0.140E+02 -.965E+01 0.177E+02 0.549E-02 0.581E-02 -.103E-02
0.571E+02 0.282E+02 -.932E+02 -.711E+02 -.347E+02 0.112E+03 0.141E+02 0.653E+01 -.190E+02 0.715E-02 0.618E-02 0.465E-02
-.103E+03 0.420E+02 0.760E+02 0.119E+03 -.488E+02 -.941E+02 -.160E+02 0.682E+01 0.181E+02 0.420E-02 0.494E-03 0.152E-01
-.292E+02 -.172E+02 -.215E+02 0.318E+02 0.264E+02 0.315E+02 -.263E+01 -.904E+01 -.102E+02 -.265E-03 -.134E-02 0.225E-02
0.878E+01 0.533E+02 0.717E+02 -.786E+01 -.660E+02 -.885E+02 -.875E+00 0.127E+02 0.169E+02 0.211E-04 0.501E-03 -.673E-02
0.339E+02 -.179E+02 0.648E+02 -.483E+02 0.238E+02 -.782E+02 0.143E+02 -.596E+01 0.134E+02 0.266E-02 -.309E-02 0.484E-02
0.477E+02 0.226E+02 -.892E+02 -.529E+02 -.332E+02 0.106E+03 0.530E+01 0.108E+02 -.163E+02 0.508E-04 0.730E-02 -.219E-02
0.628E+02 -.208E+02 0.699E+02 -.757E+02 0.267E+02 -.840E+02 0.127E+02 -.588E+01 0.143E+02 -.403E-02 0.606E-03 0.218E-03
0.413E+02 0.412E+02 -.571E+02 -.524E+02 -.507E+02 0.694E+02 0.111E+02 0.952E+01 -.122E+02 -.150E-02 0.165E-02 -.406E-02
-.304E+02 -.167E+02 -.645E+02 0.434E+02 0.245E+02 0.789E+02 -.129E+02 -.784E+01 -.144E+02 0.637E-02 0.374E-02 -.888E-02
-.419E+02 0.277E+02 0.692E+02 0.546E+02 -.319E+02 -.856E+02 -.127E+02 0.415E+01 0.165E+02 0.474E-03 0.937E-03 -.147E-01
-.240E+02 -.457E+02 -.441E+02 0.300E+02 0.570E+02 0.591E+02 -.596E+01 -.110E+02 -.151E+02 0.339E-02 0.112E-01 -.700E-02
-.395E+01 0.644E+02 0.517E+02 0.116E+02 -.769E+02 -.689E+02 -.766E+01 0.125E+02 0.172E+02 -.205E-02 -.361E-03 -.611E-03
0.280E+02 -.107E+02 0.579E+02 -.369E+02 0.178E+02 -.716E+02 0.885E+01 -.716E+01 0.138E+02 -.564E-03 -.109E-02 -.758E-02
0.234E+02 0.245E+02 -.652E+02 -.251E+02 -.343E+02 0.785E+02 0.163E+01 0.980E+01 -.133E+02 -.511E-02 -.235E-02 0.446E-02
0.716E+02 -.290E+02 0.805E+02 -.868E+02 0.366E+02 -.100E+03 0.153E+02 -.762E+01 0.196E+02 -.261E-02 -.495E-02 -.465E-02
0.518E+02 0.359E+02 -.758E+02 -.630E+02 -.431E+02 0.907E+02 0.112E+02 0.720E+01 -.150E+02 0.195E-03 -.110E-02 -.103E-02
-.853E+02 0.158E+02 0.716E+02 0.993E+02 -.191E+02 -.868E+02 -.139E+02 0.328E+01 0.152E+02 0.671E-02 0.340E-02 0.740E-02
-.557E+02 -.303E+02 -.275E+02 0.654E+02 0.378E+02 0.396E+02 -.965E+01 -.751E+01 -.122E+02 0.842E-03 0.149E-02 0.396E-02
-.195E+02 0.640E+02 0.734E+02 0.289E+02 -.796E+02 -.929E+02 -.948E+01 0.157E+02 0.195E+02 -.302E-02 0.322E-02 0.181E-02
0.518E+02 -.151E+02 0.552E+02 -.659E+02 0.198E+02 -.654E+02 0.140E+02 -.464E+01 0.103E+02 0.236E-02 0.404E-02 0.657E-02
-.289E+02 0.129E+01 -.571E+02 0.371E+02 -.131E+02 0.717E+02 -.820E+01 0.118E+02 -.147E+02 -.205E-02 -.303E-02 -.338E-02
0.502E+02 -.541E+02 0.639E+02 -.647E+02 0.646E+02 -.793E+02 0.146E+02 -.105E+02 0.154E+02 -.491E-02 0.125E-02 0.318E-02
0.572E+02 0.399E+02 -.725E+02 -.706E+02 -.488E+02 0.888E+02 0.135E+02 0.893E+01 -.163E+02 -.243E-02 0.981E-03 0.259E-03
-.541E+02 0.624E+02 0.464E+02 0.666E+02 -.750E+02 -.583E+02 -.123E+02 0.126E+02 0.120E+02 -.844E-03 0.963E-02 -.534E-02
0.994E+01 -.734E+02 -.705E+02 -.109E+02 0.880E+02 0.892E+02 0.973E+00 -.145E+02 -.189E+02 -.183E-02 -.729E-02 -.731E-02
0.967E+01 0.388E+02 0.698E+02 -.136E+02 -.523E+02 -.857E+02 0.405E+01 0.134E+02 0.161E+02 -.250E-02 -.270E-02 0.461E-02
-.238E+02 -.478E+02 0.869E+02 0.308E+02 0.595E+02 -.103E+03 -.698E+01 -.117E+02 0.157E+02 -.845E-03 -.463E-02 -.954E-02
0.244E+01 0.516E+02 -.675E+02 -.379E+01 -.644E+02 0.841E+02 0.140E+01 0.128E+02 -.167E+02 -.225E-02 0.685E-02 0.101E-01
0.358E+02 -.224E+02 0.715E+02 -.473E+02 0.272E+02 -.853E+02 0.113E+02 -.484E+01 0.139E+02 -.453E-02 -.674E-04 -.754E-03
0.419E+02 -.714E+01 -.566E+02 -.538E+02 0.955E+01 0.714E+02 0.117E+02 -.242E+01 -.149E+02 -.451E-02 0.395E-02 0.143E-02
-.492E+02 -.335E+02 -.834E+02 0.639E+02 0.406E+02 0.100E+03 -.147E+02 -.708E+01 -.165E+02 -.196E-02 0.141E-02 0.111E-01
-.277E+02 0.156E+02 0.586E+02 0.415E+02 -.231E+02 -.735E+02 -.139E+02 0.752E+01 0.151E+02 -.761E-02 -.773E-03 0.772E-02
-.437E+01 -.560E+02 -.746E+02 0.610E+01 0.674E+02 0.897E+02 -.170E+01 -.114E+02 -.150E+02 -.426E-02 0.472E-03 0.808E-02
0.918E+01 -.385E+02 0.453E+02 -.761E+01 0.490E+02 -.579E+02 -.164E+01 -.104E+02 0.127E+02 -.343E-02 0.180E-02 0.859E-02
-.124E+02 0.995E+02 -.720E+02 0.145E+02 -.115E+03 0.881E+02 -.214E+01 0.148E+02 -.162E+02 -.175E-02 -.395E-02 -.976E-02
0.382E+02 0.545E+02 0.288E+02 -.485E+02 -.619E+02 -.416E+02 0.103E+02 0.751E+01 0.130E+02 0.113E-02 -.616E-03 0.287E-02
0.276E+02 -.252E+02 -.653E+02 -.341E+02 0.379E+02 0.784E+02 0.640E+01 -.127E+02 -.132E+02 0.340E-03 -.216E-02 -.847E-03
-.509E+02 -.617E+01 -.371E+02 0.646E+02 -.720E+00 0.538E+02 -.136E+02 0.694E+01 -.168E+02 -.622E-03 -.694E-02 -.923E-02
-.980E+01 -.456E+02 0.871E+02 0.193E+02 0.482E+02 -.100E+03 -.932E+01 -.245E+01 0.133E+02 0.360E-03 -.541E-02 -.765E-02
0.992E+01 -.241E+02 -.433E+02 -.135E+02 0.354E+02 0.554E+02 0.373E+01 -.111E+02 -.123E+02 0.270E-03 0.722E-02 -.371E-02
-.249E+02 0.251E+02 0.818E+02 0.322E+02 -.332E+02 -.973E+02 -.722E+01 0.807E+01 0.154E+02 -.535E-02 0.405E-02 0.382E-02
0.193E+02 -.502E+02 0.560E+02 -.249E+02 0.638E+02 -.736E+02 0.569E+01 -.137E+02 0.175E+02 0.114E-02 0.714E-02 -.106E-02
0.312E+02 0.460E+02 -.371E+02 -.361E+02 -.576E+02 0.511E+02 0.496E+01 0.115E+02 -.140E+02 -.539E-02 -.453E-02 -.202E-02
0.711E+02 -.334E+02 0.678E+02 -.852E+02 0.429E+02 -.823E+02 0.141E+02 -.949E+01 0.144E+02 -.593E-02 0.391E-02 -.392E-02
-.380E+02 -.256E+01 -.872E+02 0.518E+02 0.566E+01 0.105E+03 -.137E+02 -.308E+01 -.184E+02 -.151E-02 -.339E-03 0.542E-02
-.203E+02 0.276E+02 0.697E+02 0.344E+02 -.312E+02 -.894E+02 -.142E+02 0.366E+01 0.196E+02 -.204E-02 0.334E-02 0.537E-02
0.598E+02 -.120E+02 -.416E+02 -.717E+02 0.225E+02 0.506E+02 0.120E+02 -.104E+02 -.902E+01 -.196E-02 -.154E-02 0.344E-02
-.265E+02 0.530E+02 0.644E+02 0.313E+02 -.651E+02 -.807E+02 -.472E+01 0.122E+02 0.163E+02 -.110E-02 -.124E-02 -.386E-02
0.105E+02 -.418E+02 0.667E+02 -.109E+02 0.551E+02 -.823E+02 0.417E+00 -.133E+02 0.157E+02 -.376E-02 -.318E-02 0.176E-02
0.249E+02 0.447E+02 -.772E+02 -.326E+02 -.567E+02 0.942E+02 0.769E+01 0.119E+02 -.171E+02 -.864E-03 0.442E-02 0.110E-02
0.404E+02 -.209E+02 0.610E+02 -.532E+02 0.283E+02 -.752E+02 0.126E+02 -.748E+01 0.143E+02 -.910E-05 -.191E-02 0.421E-02
0.483E+02 0.467E+02 -.597E+02 -.609E+02 -.563E+02 0.736E+02 0.127E+02 0.956E+01 -.139E+02 -.129E-02 -.487E-03 0.171E-02
-.527E+02 -.161E+02 -.810E+02 0.658E+02 0.235E+02 0.967E+02 -.130E+02 -.749E+01 -.158E+02 -.398E-02 0.440E-02 -.591E-02
-.448E+02 0.451E+02 0.746E+02 0.593E+02 -.518E+02 -.928E+02 -.145E+02 0.675E+01 0.183E+02 0.236E-02 0.154E-02 -.653E-02
-.342E+02 -.187E+02 -.970E+02 0.416E+02 0.291E+02 0.116E+03 -.738E+01 -.103E+02 -.186E+02 -.137E-02 0.564E-03 -.484E-02
-.587E+01 0.483E+02 0.693E+02 0.762E+01 -.593E+02 -.850E+02 -.180E+01 0.112E+02 0.157E+02 -.207E-02 -.158E-02 -.594E-02
0.112E+02 -.312E+02 0.651E+02 -.127E+02 0.425E+02 -.797E+02 0.157E+01 -.113E+02 0.147E+02 -.126E-02 -.330E-02 -.621E-02
-.199E+01 0.387E+02 -.759E+02 0.166E+01 -.505E+02 0.923E+02 0.231E+00 0.119E+02 -.164E+02 -.154E-02 -.123E-02 0.106E-02
0.348E+02 -.397E+02 0.552E+02 -.482E+02 0.497E+02 -.697E+02 0.135E+02 -.995E+01 0.145E+02 0.109E-02 -.587E-02 -.112E-01
0.473E+02 0.323E+02 -.744E+02 -.618E+02 -.398E+02 0.901E+02 0.143E+02 0.752E+01 -.157E+02 -.446E-02 -.352E-02 -.672E-02
-.461E+02 -.253E+02 -.766E+02 0.611E+02 0.311E+02 0.940E+02 -.151E+02 -.582E+01 -.174E+02 -.520E-02 -.715E-03 0.547E-02
-.928E+01 0.383E+02 0.671E+02 0.217E+02 -.466E+02 -.823E+02 -.123E+02 0.822E+01 0.152E+02 -.617E-02 -.120E-02 0.163E-02
0.800E+01 -.434E+02 -.679E+02 -.717E+01 0.561E+02 0.848E+02 -.808E+00 -.125E+02 -.170E+02 -.447E-02 0.823E-03 0.397E-02
-.209E+02 0.393E+02 0.817E+02 0.239E+02 -.536E+02 -.100E+03 -.299E+01 0.143E+02 0.183E+02 0.463E-03 0.369E-02 0.464E-02
0.170E+02 -.490E+02 0.667E+02 -.209E+02 0.602E+02 -.827E+02 0.390E+01 -.110E+02 0.161E+02 -.593E-02 0.153E-02 0.699E-02
-.251E+02 0.472E+01 -.528E+02 0.308E+02 -.177E+02 0.694E+02 -.580E+01 0.129E+02 -.166E+02 0.848E-03 -.152E-02 -.847E-03
0.330E+02 -.477E+02 0.509E+02 -.444E+02 0.553E+02 -.637E+02 0.115E+02 -.762E+01 0.128E+02 0.643E-03 0.305E-02 0.789E-02
0.386E+02 0.124E+01 -.642E+02 -.506E+02 -.540E+01 0.791E+02 0.120E+02 0.415E+01 -.151E+02 -.169E-02 0.198E-02 0.457E-02
-.357E+02 -.356E+02 -.594E+02 0.490E+02 0.474E+02 0.716E+02 -.132E+02 -.118E+02 -.122E+02 0.329E-03 0.214E-02 -.180E-02
-.396E+01 0.449E+02 0.496E+02 0.147E+02 -.555E+02 -.616E+02 -.109E+02 0.106E+02 0.120E+02 -.111E-02 0.313E-02 -.968E-03
-.157E+02 -.582E+02 -.673E+02 0.165E+02 0.704E+02 0.840E+02 -.852E+00 -.123E+02 -.167E+02 0.987E-03 -.130E-01 -.940E-02
-.639E+02 0.382E+02 0.418E+02 0.731E+02 -.495E+02 -.558E+02 -.911E+01 0.111E+02 0.140E+02 0.579E-02 -.822E-02 0.109E-01
-.113E+02 -.539E+02 0.890E+02 0.128E+02 0.669E+02 -.106E+03 -.157E+01 -.129E+02 0.168E+02 -.127E-02 -.101E-01 -.127E-01
-.135E+01 0.554E+02 -.726E+02 -.487E+01 -.678E+02 0.892E+02 0.629E+01 0.124E+02 -.166E+02 0.413E-02 -.158E-03 0.163E-01
0.334E+02 -.335E+02 0.598E+02 -.454E+02 0.419E+02 -.721E+02 0.119E+02 -.847E+01 0.125E+02 0.271E-02 -.534E-02 0.472E-02
0.306E+02 0.381E+02 -.491E+02 -.423E+02 -.476E+02 0.623E+02 0.117E+02 0.959E+01 -.133E+02 0.214E-02 -.432E-02 0.517E-02
-.981E+02 -.397E+02 -.702E+02 0.114E+03 0.491E+02 0.850E+02 -.159E+02 -.933E+01 -.148E+02 0.758E-02 -.704E-03 0.107E-01
-.499E+02 0.550E+01 0.619E+02 0.634E+02 -.839E+01 -.772E+02 -.135E+02 0.289E+01 0.155E+02 0.446E-02 0.310E-03 0.104E-01
-.786E+01 -.497E+02 -.745E+02 0.808E+01 0.612E+02 0.891E+02 -.210E+00 -.116E+02 -.146E+02 0.440E-02 0.257E-02 0.966E-02
-.205E+02 -.286E+02 0.446E+02 0.237E+02 0.398E+02 -.576E+02 -.330E+01 -.111E+02 0.131E+02 0.374E-02 0.201E-02 0.104E-01
-.196E+02 0.934E+02 -.720E+02 0.221E+02 -.108E+03 0.891E+02 -.246E+01 0.148E+02 -.170E+02 -.115E-02 -.569E-02 -.149E-01
0.329E+02 0.202E+02 0.441E+02 -.448E+02 -.196E+02 -.573E+02 0.119E+02 -.608E+00 0.133E+02 0.123E-02 -.264E-02 -.223E-02
0.197E+02 -.143E+02 -.792E+02 -.285E+02 0.244E+02 0.947E+02 0.860E+01 -.100E+02 -.156E+02 0.108E-02 -.340E-02 -.361E-02
-.616E+02 -.188E+02 -.539E+02 0.753E+02 0.154E+02 0.718E+02 -.136E+02 0.345E+01 -.181E+02 0.755E-03 -.122E-01 -.112E-01
-.315E+02 -.388E+02 0.102E+03 0.427E+02 0.402E+02 -.118E+03 -.111E+02 -.136E+01 0.160E+02 -.999E-04 -.763E-02 -.950E-02
-.196E+02 -.340E+02 -.567E+02 0.224E+02 0.453E+02 0.722E+02 -.270E+01 -.113E+02 -.155E+02 -.356E-02 0.438E-02 -.553E-02
-.115E+02 0.491E+02 0.750E+02 0.971E+01 -.621E+02 -.905E+02 0.179E+01 0.131E+02 0.156E+02 0.170E-02 0.278E-02 0.116E-01
0.101E+02 -.349E+02 0.630E+02 -.145E+02 0.452E+02 -.776E+02 0.446E+01 -.103E+02 0.148E+02 -.493E-02 0.115E-01 -.587E-02
-.250E+02 0.397E+02 -.556E+02 0.267E+02 -.519E+02 0.701E+02 -.173E+01 0.122E+02 -.146E+02 0.384E-02 0.848E-03 0.518E-02
0.366E+02 -.184E+02 0.761E+02 -.497E+02 0.230E+02 -.916E+02 0.131E+02 -.468E+01 0.154E+02 0.461E-03 0.938E-02 -.750E-03
0.362E+02 0.153E+02 -.572E+02 -.495E+02 -.197E+02 0.731E+02 0.134E+02 0.442E+01 -.160E+02 -.401E-02 0.531E-02 -.516E-03
-.661E+02 -.378E+00 -.832E+02 0.818E+02 0.373E+01 0.100E+03 -.157E+02 -.338E+01 -.173E+02 0.345E-02 -.256E-02 0.105E-01
-.547E+02 0.289E+02 0.761E+02 0.700E+02 -.344E+02 -.941E+02 -.152E+02 0.543E+01 0.181E+02 -.721E-03 0.100E-02 0.967E-02
0.276E+02 -.262E+02 -.671E+02 -.375E+02 0.388E+02 0.803E+02 0.100E+02 -.126E+02 -.131E+02 0.185E-02 -.348E-02 0.500E-02
-.207E+02 0.488E+02 0.627E+02 0.229E+02 -.606E+02 -.790E+02 -.215E+01 0.119E+02 0.164E+02 0.363E-03 0.822E-03 -.991E-02
-.942E+01 -.423E+02 0.701E+02 0.942E+01 0.557E+02 -.868E+02 0.145E-01 -.134E+02 0.167E+02 0.151E-02 -.607E-02 0.574E-02
0.330E+02 0.296E+02 -.101E+03 -.420E+02 -.402E+02 0.119E+03 0.893E+01 0.106E+02 -.184E+02 0.133E-02 0.102E-01 -.367E-02
0.221E+02 -.450E+02 0.435E+02 -.320E+02 0.589E+02 -.537E+02 0.988E+01 -.138E+02 0.102E+02 0.359E-02 0.112E-02 0.864E-03
0.283E+02 0.382E+02 -.678E+02 -.402E+02 -.471E+02 0.810E+02 0.120E+02 0.892E+01 -.132E+02 0.310E-02 -.612E-04 0.108E-02
-.536E+02 -.197E+02 -.674E+02 0.665E+02 0.270E+02 0.820E+02 -.127E+02 -.734E+01 -.147E+02 -.133E-02 0.438E-02 -.132E-01
-.473E+02 0.380E+02 0.567E+02 0.600E+02 -.442E+02 -.709E+02 -.126E+02 0.621E+01 0.143E+02 -.358E-02 0.109E-02 -.122E-01
-.576E+02 -.351E+02 -.409E+02 0.668E+02 0.460E+02 0.550E+02 -.932E+01 -.108E+02 -.141E+02 -.106E-02 0.968E-02 -.977E-02
-.230E+02 0.348E+02 0.604E+02 0.244E+02 -.445E+02 -.743E+02 -.144E+01 0.977E+01 0.139E+02 0.445E-02 0.546E-02 -.246E-02
0.333E+02 -.174E+02 0.679E+02 -.470E+02 0.241E+02 -.840E+02 0.137E+02 -.690E+01 0.160E+02 0.307E-02 -.273E-02 -.816E-02
0.385E+02 0.111E+02 -.668E+02 -.533E+02 -.153E+02 0.816E+02 0.147E+02 0.411E+01 -.148E+02 0.688E-02 -.455E-03 0.308E-02
0.263E+02 -.323E+02 0.430E+02 -.361E+02 0.409E+02 -.543E+02 0.981E+01 -.859E+01 0.114E+02 0.195E-02 -.373E-02 -.544E-02
0.174E+02 0.463E+02 -.426E+02 -.272E+02 -.589E+02 0.514E+02 0.963E+01 0.126E+02 -.887E+01 0.290E-02 -.168E-02 -.916E-02
-.628E+02 -.116E+02 -.752E+02 0.768E+02 0.135E+02 0.928E+02 -.141E+02 -.191E+01 -.175E+02 0.624E-02 0.265E-02 0.751E-02
-.506E+02 0.213E+02 0.770E+02 0.650E+02 -.270E+02 -.933E+02 -.142E+02 0.570E+01 0.164E+02 0.974E-03 -.553E-03 0.324E-02
-.692E+01 -.512E+02 -.798E+02 0.598E+01 0.647E+02 0.972E+02 0.906E+00 -.135E+02 -.174E+02 0.307E-02 0.166E-03 0.817E-02
-.343E+02 0.635E+02 0.699E+02 0.430E+02 -.796E+02 -.879E+02 -.872E+01 0.158E+02 0.183E+02 0.201E-02 0.409E-02 0.332E-02
-.248E+01 -.608E+02 0.671E+02 0.496E+00 0.732E+02 -.846E+02 0.201E+01 -.123E+02 0.175E+02 0.406E-02 0.413E-02 0.969E-02
-.682E+01 0.138E+02 -.630E+02 0.839E+01 -.274E+02 0.802E+02 -.169E+01 0.135E+02 -.173E+02 0.257E-03 -.466E-02 -.366E-02
0.362E+02 -.101E+03 0.530E+02 -.465E+02 0.121E+03 -.622E+02 0.101E+02 -.206E+02 0.926E+01 0.255E-02 0.110E-02 0.272E-02
0.346E+02 0.174E+02 -.515E+02 -.452E+02 -.239E+02 0.630E+02 0.106E+02 0.655E+01 -.116E+02 0.462E-02 0.263E-02 0.672E-02
-.886E+02 0.550E+02 0.530E+02 0.104E+03 -.670E+02 -.659E+02 -.154E+02 0.120E+02 0.131E+02 0.246E-02 0.801E-02 -.143E-03
-.598E+01 -.373E+01 0.888E+01 0.429E+01 0.682E+01 -.746E+01 0.161E+01 -.311E+01 -.140E+01 0.184E-02 -.674E-03 0.603E-02
-.404E+01 -.590E+01 0.983E+01 0.761E+01 0.733E+01 -.863E+01 -.336E+01 -.135E+01 -.114E+01 -.934E-03 -.259E-02 -.399E-02
0.688E+01 0.620E+01 -.147E+02 -.843E+01 -.933E+01 0.132E+02 0.151E+01 0.308E+01 0.143E+01 -.180E-02 -.322E-03 0.444E-02
0.581E+00 0.100E+02 -.144E+02 -.197E+01 -.140E+02 0.134E+02 0.119E+01 0.381E+01 0.870E+00 -.210E-02 0.113E-02 0.286E-02
0.557E+00 0.113E+02 -.181E+02 -.814E+00 -.152E+02 0.177E+02 0.619E-01 0.381E+01 0.405E+00 -.820E-03 0.159E-02 -.273E-02
0.147E+00 -.331E+00 0.148E+02 0.353E+01 0.186E+01 -.136E+02 -.352E+01 -.135E+01 -.119E+01 0.130E-03 -.941E-03 -.179E-02
0.434E+01 -.547E+01 -.100E+02 -.328E+01 0.881E+01 0.902E+01 -.914E+00 -.328E+01 0.870E+00 -.191E-02 0.225E-02 -.853E-03
-.520E+01 -.721E+01 0.139E+02 0.841E+01 0.901E+01 -.126E+02 -.307E+01 -.160E+01 -.135E+01 0.699E-03 -.230E-02 -.383E-02
-.116E+02 0.453E+01 -.182E+02 0.109E+02 -.739E+01 0.176E+02 0.838E+00 0.284E+01 0.983E+00 -.338E-05 0.210E-02 -.350E-02
0.452E+01 0.391E+02 -.513E+01 -.488E+01 -.443E+02 0.668E+01 0.491E+00 0.512E+01 -.154E+01 0.679E-03 0.676E-03 0.124E-02
0.456E+02 -.517E+01 -.652E+01 -.509E+02 0.537E+01 0.799E+01 0.519E+01 -.391E+00 -.145E+01 -.155E-03 -.797E-03 -.147E-02
0.491E+01 -.442E+02 0.225E+01 -.496E+01 0.495E+02 -.341E+01 0.199E+00 -.521E+01 0.115E+01 -.254E-03 -.423E-03 0.115E-02
0.910E+01 -.394E+02 0.774E+01 -.972E+01 0.445E+02 -.962E+01 0.737E+00 -.494E+01 0.193E+01 -.504E-03 0.186E-03 0.937E-03
0.181E+02 -.355E+02 0.134E+02 -.194E+02 0.401E+02 -.157E+02 0.145E+01 -.461E+01 0.232E+01 -.173E-03 -.517E-03 -.495E-03
0.448E+02 -.614E+01 -.579E+01 -.500E+02 0.646E+01 0.752E+01 0.507E+01 -.449E+00 -.169E+01 0.205E-03 -.364E-03 -.842E-03
-.728E+01 0.405E+02 0.946E+01 0.782E+01 -.456E+02 -.111E+02 -.652E+00 0.503E+01 0.173E+01 -.437E-03 0.151E-02 0.224E-03
0.455E+02 -.169E+01 -.257E+01 -.509E+02 0.160E+01 0.372E+01 0.528E+01 -.598E-01 -.112E+01 0.570E-03 -.528E-03 -.125E-02
0.127E+02 -.356E+02 0.834E+01 -.136E+02 0.407E+02 -.104E+02 0.947E+00 -.503E+01 0.205E+01 0.339E-03 -.867E-03 -.381E-03
-.181E+02 -.199E+01 0.373E+02 0.212E+02 0.181E+01 -.418E+02 -.299E+01 0.108E+00 0.450E+01 -.503E-04 -.562E-03 0.174E-02
-.538E+00 0.133E+02 0.352E+02 0.467E+00 -.164E+02 -.399E+02 0.105E+00 0.301E+01 0.459E+01 -.463E-03 -.499E-03 -.656E-03
-.126E+02 0.422E+01 -.379E+02 0.156E+02 -.454E+01 0.425E+02 -.295E+01 0.258E+00 -.454E+01 -.753E-03 -.226E-03 0.368E-03
-.172E+02 -.467E+01 -.364E+02 0.207E+02 0.550E+01 0.410E+02 -.320E+01 -.827E+00 -.439E+01 -.865E-03 0.326E-03 0.782E-03
-.179E+02 -.118E+02 -.345E+02 0.213E+02 0.136E+02 0.387E+02 -.323E+01 -.183E+01 -.406E+01 -.279E-03 -.850E-04 -.111E-02
0.289E+01 0.163E+02 0.366E+02 -.326E+01 -.194E+02 -.413E+02 0.413E+00 0.300E+01 0.454E+01 0.636E-04 0.444E-04 0.376E-03
0.174E+02 0.110E+01 -.353E+02 -.208E+02 -.180E+01 0.400E+02 0.316E+01 0.735E+00 -.451E+01 -.138E-03 0.394E-03 -.126E-03
-.292E+01 0.126E+02 0.389E+02 0.341E+01 -.156E+02 -.436E+02 -.429E+00 0.294E+01 0.457E+01 0.461E-03 -.233E-03 0.366E-04
-.178E+02 -.601E+01 -.363E+02 0.207E+02 0.701E+01 0.402E+02 -.305E+01 -.110E+01 -.414E+01 -.470E-03 0.338E-03 -.200E-02
-----------------------------------------------------------------------------------------------
0.257E+01 0.132E+02 -.995E+01 0.746E-12 0.195E-13 0.981E-12 -.252E+01 -.133E+02 0.980E+01 0.217E-02 0.143E-03 0.364E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43664 1.29908 0.09806 -0.110486 0.031415 0.031465
4.06582 1.02463 5.50062 0.058384 -0.083757 -0.148656
1.11676 3.86711 1.84137 0.002885 -0.036305 -0.040903
3.60266 3.47947 3.64269 0.037309 0.047321 -0.038128
1.65836 1.32292 7.42672 -0.068348 0.000698 0.019380
3.90425 0.79533 13.01324 -0.161741 0.101215 -0.062029
0.98567 3.90180 9.15667 0.171433 -0.205587 0.141512
3.42157 3.47168 11.04504 -0.006569 -0.124732 -0.136256
1.58715 6.33810 -0.04298 -0.089821 0.221089 0.126141
4.08780 6.03127 5.35297 -0.020718 0.101514 0.040533
0.97535 8.74200 1.86480 0.118601 -0.194732 0.058974
3.47234 8.41563 3.54564 -0.205363 0.042818 -0.123200
1.39346 6.40245 7.26972 0.010230 0.098144 0.074814
4.00870 5.90128 12.80789 0.005555 -0.028023 0.033066
0.89308 8.76690 9.19799 0.078380 -0.005280 0.069058
3.42115 8.30854 10.97210 0.038427 -0.004282 -0.187960
1.37744 11.23080 0.05805 0.016311 0.027836 -0.110537
4.07772 10.86560 5.42209 -0.060526 -0.045176 0.057304
0.80772 13.64772 1.98138 -0.059591 -0.077929 0.049160
3.42795 13.27307 3.63369 -0.021160 0.094995 -0.020745
1.42285 11.28787 7.41605 0.127776 0.019835 -0.069842
4.00761 10.76948 12.79745 0.132148 -0.144517 0.046046
1.14095 13.72156 9.36241 0.054971 0.022877 -0.085391
3.64093 13.13976 11.03758 0.035237 0.026170 0.046951
6.41865 1.38303 0.11110 -0.176316 -0.101649 -0.041629
8.87868 1.04994 5.53168 -0.030236 0.097285 -0.133723
6.02795 3.96779 1.76812 0.033648 -0.181805 0.212024
8.44234 3.50365 3.69115 0.035960 -0.010336 -0.190243
6.48649 1.46397 7.37404 -0.022877 0.022980 -0.050885
8.76816 0.83199 12.95450 -0.004991 0.090763 -0.016504
5.87887 4.00703 9.13710 0.038876 -0.049454 0.029637
8.29327 3.54569 11.04780 -0.102936 -0.137533 0.063773
6.41439 6.41988 14.57191 -0.065018 0.011733 0.066496
8.97567 5.91779 5.54441 -0.131990 -0.131845 0.014786
5.83304 8.79181 1.68889 -0.055028 0.067305 0.228343
8.41121 8.35134 3.68662 -0.123255 0.032328 0.083591
6.44449 6.40235 7.20895 -0.068078 0.056493 -0.008135
8.94633 5.92474 12.88509 -0.074396 0.012214 0.143777
5.90466 8.76706 9.14790 0.007339 -0.045633 -0.108410
8.32146 8.30789 11.01901 -0.007219 -0.047609 -0.121675
6.42926 11.27209 -0.01111 -0.086106 -0.040665 0.037710
8.87411 10.81999 5.54407 -0.150974 -0.013695 -0.134535
5.81700 13.71155 1.88026 -0.072618 -0.179131 0.055043
8.19543 13.30140 3.77878 0.120370 -0.153029 0.087419
6.46693 11.22423 7.35892 0.033548 -0.080910 -0.062902
8.80333 10.73991 12.82687 -0.070889 0.038171 -0.002731
5.98501 13.70077 9.18042 0.027049 0.074583 -0.041355
8.45171 13.17409 11.02487 0.035261 -0.034467 0.139054
11.23702 1.36579 0.05328 -0.079196 0.020865 -0.061631
13.68450 0.92120 5.52554 0.151042 -0.056179 0.077720
10.93992 3.85903 1.84239 -0.028851 -0.045089 0.028529
13.37691 3.40814 3.70305 -0.024115 0.078993 -0.149556
11.34236 1.53917 7.37296 -0.096046 -0.125397 -0.103741
13.67536 0.87386 12.99004 -0.027859 0.134924 0.165103
10.78916 4.01856 9.22006 0.155173 0.021691 -0.068868
13.23759 3.57612 11.05917 -0.067911 -0.221826 -0.099288
11.38604 6.35259 0.02988 -0.103966 0.083474 0.018705
13.72251 5.86273 5.53007 -0.118103 -0.044607 -0.022169
10.82352 8.82990 1.85257 0.030743 -0.139189 0.041416
13.24538 8.31605 3.69578 -0.153949 0.101903 0.064106
11.33881 6.41965 7.35989 -0.071561 0.117322 0.041813
13.82986 5.95738 12.89686 -0.017774 -0.026789 0.039401
10.77630 8.83581 9.20022 0.047005 0.018250 -0.145324
13.19685 8.40905 11.09655 -0.121711 -0.038136 -0.069020
11.13777 11.28498 -0.01013 -0.169548 0.160662 -0.121475
13.72162 10.76902 5.56878 -0.024106 -0.002781 0.047515
10.53347 13.66452 1.84040 -0.021192 -0.007021 0.102630
12.97983 13.22816 3.75156 0.061846 -0.068536 -0.001069
11.29609 11.25297 7.37830 0.095950 -0.019916 -0.090454
13.74660 10.86964 12.81836 0.035662 0.212669 -0.144422
10.89877 13.73192 9.16788 0.025646 0.094051 -0.010904
13.40676 13.26835 11.03573 0.050345 0.247016 -0.024994
1.06427 0.41375 1.41009 0.074799 0.157051 -0.179308
3.88399 1.98437 4.20571 0.107962 0.026262 0.075718
1.33975 2.84392 0.59235 -0.010858 -0.121035 0.004839
3.81663 4.48585 4.90980 -0.048967 -0.118193 -0.137538
4.51731 3.75585 2.32122 -0.134808 0.057899 0.106255
2.07395 3.55288 3.11088 0.040542 -0.001440 0.093534
3.15644 1.46914 6.77083 0.027430 -0.027421 0.040845
1.76707 0.37613 8.77559 -0.060278 -0.074871 -0.137172
1.21292 2.78473 7.99120 0.003019 -0.097258 0.049330
3.76304 4.36147 12.36295 -0.022879 -0.011598 -0.027231
4.42962 3.65350 9.76880 -0.015637 0.036449 0.132994
1.95703 3.86475 10.45979 -0.231985 0.034164 -0.202825
2.93072 0.88462 -0.39210 0.120772 -0.005914 -0.104478
0.48463 1.11052 13.50032 0.005099 0.057879 0.110208
1.39765 5.32663 1.20802 0.082387 0.045364 -0.043054
3.88656 6.90453 3.97582 -0.019082 -0.061037 0.109479
1.24066 7.79667 0.57694 0.019029 -0.049140 -0.027990
3.75620 9.36095 4.85072 -0.052249 0.041193 0.094010
4.25632 8.85969 2.17976 0.080222 0.088677 0.029435
1.88686 8.41899 3.17627 0.093852 0.011426 -0.020137
0.56066 5.96341 5.93955 0.054211 0.100200 0.001972
1.24076 5.31957 8.46285 -0.007155 0.160557 -0.157102
3.74142 6.80335 11.48710 0.035859 0.004292 0.029754
0.78016 7.77073 7.92959 -0.049523 -0.023321 -0.044843
3.58058 9.26788 12.28770 0.040499 0.179174 0.061667
4.37537 8.68295 9.69173 -0.168516 -0.030152 0.133943
1.90984 8.30752 10.38422 0.012353 -0.001713 0.004185
3.10545 6.30841 14.10276 0.112998 -0.053833 -0.022500
0.64113 6.05032 13.39766 0.053711 0.006111 0.027085
1.31255 10.22793 1.33436 -0.002179 0.225035 -0.067641
3.93066 11.79849 4.08367 -0.063800 0.005360 -0.001556
0.84229 12.64905 0.69947 -0.076029 -0.009830 0.007145
3.68484 14.26470 4.91738 -0.039851 0.048566 -0.004391
4.23598 13.66635 2.28202 0.137275 -0.036005 -0.013490
1.85295 13.28132 3.19168 -0.020378 0.014703 -0.017611
0.51717 10.94488 6.10228 0.097485 -0.002278 -0.023850
1.38528 10.18634 8.60374 0.021352 0.013053 -0.011160
4.05905 11.61158 11.38220 -0.038389 0.056863 0.001499
0.92836 12.67015 8.14700 -0.075020 0.055073 0.049499
3.96155 13.99709 12.39573 -0.018741 -0.062472 -0.040666
4.45351 13.67450 9.73520 0.099323 -0.061484 -0.059120
2.06434 13.20724 10.61206 0.070524 -0.010739 -0.063643
0.50428 10.72567 13.49021 0.120207 0.002549 0.175760
6.09448 0.51857 1.44952 0.031778 0.159879 -0.218074
8.56845 1.96892 4.21391 0.116738 -0.101831 0.182084
6.39166 2.94287 0.55863 -0.029198 -0.003085 0.020479
8.67847 4.40994 5.01873 0.043817 0.053189 -0.021647
9.43121 3.79574 2.43281 -0.137615 -0.005675 0.109674
6.96275 3.79406 3.08940 -0.096074 -0.007129 -0.055008
8.01780 1.42321 6.85569 -0.002807 -0.006939 0.010436
5.59568 1.05510 6.06466 -0.107599 0.013016 0.083363
6.28256 0.47593 8.64721 0.035607 -0.094498 0.081364
6.21929 2.95059 7.94625 -0.078400 0.073054 0.083486
8.67865 4.40748 12.38112 -0.023100 -0.156592 -0.107428
9.34280 3.61747 9.80204 -0.103148 0.049093 0.131997
6.90162 4.09221 10.39060 -0.122510 0.052021 -0.101825
7.89108 0.95056 -0.39643 0.078848 0.043037 -0.073880
5.38932 1.15797 13.57813 0.201914 0.095373 0.178575
6.14747 5.44746 1.12860 0.154286 0.225102 -0.125415
8.87534 6.89753 4.26783 0.047991 -0.044113 -0.088241
5.98688 7.91677 0.31403 0.052831 -0.093594 -0.029423
8.52530 9.34303 4.98083 0.013858 -0.054211 -0.025034
9.29505 8.82833 2.40492 0.034030 -0.009431 -0.072975
8.02786 6.23790 6.84933 0.031287 0.013404 -0.156231
5.67126 6.14251 5.79815 -0.025877 0.047063 -0.025700
5.86974 5.44348 8.38739 0.090024 0.080579 -0.044666
8.74717 6.83670 11.55482 -0.002847 0.056165 -0.069355
6.15687 7.89669 7.78958 0.007127 0.033496 0.058308
8.37612 9.25308 12.34382 0.010893 -0.032015 -0.055380
9.25715 8.74711 9.75955 -0.164642 -0.074532 0.083743
6.81100 8.30326 10.41166 0.135922 -0.062387 0.082071
7.97554 6.35854 14.12688 0.062167 -0.041900 -0.065472
5.56392 6.00349 13.25787 0.018479 0.046785 0.041192
6.31780 10.29901 1.29198 0.027360 0.051127 -0.045900
8.57931 11.80863 4.28895 -0.055529 0.098992 0.014915
6.07416 12.76358 0.56629 0.004111 0.015995 0.118256
8.52049 14.26181 5.05396 -0.097414 0.054611 0.013381
9.04693 13.72156 2.47166 0.025092 0.067405 0.013497
6.65423 13.32343 3.23672 -0.141482 0.070141 -0.065433
8.01922 11.16599 6.88718 -0.100459 -0.013770 0.065658
5.60666 10.83871 6.02355 0.117036 -0.048304 0.057951
6.20507 10.28949 8.66797 0.017208 0.154219 -0.076915
8.70326 11.63256 11.46471 -0.001540 0.025557 -0.007132
6.12436 12.72648 7.88370 0.054256 0.146543 0.108072
8.74324 14.02571 12.38065 -0.058868 -0.086426 -0.034081
9.40184 13.63399 9.79190 0.026698 -0.066676 -0.083347
6.92624 13.34163 10.46394 0.046972 -0.000162 -0.095279
7.91406 11.29165 14.07193 0.051641 -0.009545 -0.002822
5.49991 10.75720 13.47892 -0.112224 -0.059299 -0.015500
10.90465 0.43863 1.34369 -0.066436 -0.091296 -0.051132
13.74948 1.93358 4.24557 0.027902 -0.109905 0.051425
11.12001 2.90697 0.53761 -0.088077 -0.006096 -0.027114
13.40123 4.35856 5.02291 0.072330 0.009666 -0.045317
14.34497 3.84248 2.46076 -0.167084 -0.069317 0.111495
11.88113 3.40957 3.07963 -0.044495 0.063574 -0.029250
12.86428 1.46505 6.82587 0.052480 0.011371 -0.074100
10.41130 1.21563 6.05852 0.090118 0.000769 0.169713
11.12668 0.52784 8.64125 0.017658 -0.064027 -0.050174
11.13938 3.02428 7.98266 -0.062392 0.079692 0.051347
13.59663 4.42669 12.39695 0.048026 0.139758 0.021113
14.22203 3.75644 9.77141 -0.055857 -0.007289 0.064908
11.78209 4.04204 10.49826 -0.143183 0.033951 -0.081011
12.76461 1.04054 -0.38557 0.161219 0.043766 -0.209387
10.30156 1.14353 13.45149 0.042642 0.027310 0.023488
11.23549 5.36096 1.30773 0.074982 -0.017829 -0.005242
13.44053 6.80282 4.23302 -0.035981 -0.003985 0.081938
11.00146 7.82262 0.59063 0.043508 0.044607 0.082831
13.52443 9.26990 4.98588 -0.018565 -0.057558 -0.074679
14.17197 8.64365 2.39818 0.024816 -0.016965 -0.043840
11.72164 8.47055 3.15721 0.044139 0.040517 -0.005449
12.88897 6.22667 6.89953 0.043200 -0.025920 -0.105151
10.51064 6.03649 6.02364 0.101377 -0.009670 0.128441
10.83150 5.51391 8.60097 0.067628 0.003761 0.073777
13.56731 6.90634 11.59804 0.029947 0.071608 0.092904
11.05628 7.94263 7.86151 0.014102 0.006870 0.023921
13.24551 9.37701 12.40534 -0.059258 0.000587 -0.023886
14.17386 8.91660 9.91033 -0.063389 0.012239 -0.009051
11.70188 8.40844 10.45988 0.091301 -0.015766 0.091899
12.90675 6.33362 14.18687 0.158233 -0.043317 -0.095286
10.45382 5.99121 13.47455 0.047892 0.011638 0.034076
11.19823 10.29157 1.27446 -0.036807 0.073384 -0.011132
13.38508 11.76877 4.33904 -0.065102 0.103971 -0.015357
10.47934 12.68948 0.54577 -0.020449 -0.179123 -0.069951
12.94875 14.28870 4.97589 -0.090869 -0.091829 -0.045254
14.04299 13.63816 2.59951 0.025979 0.026036 0.060582
11.53657 13.14186 3.01481 -0.131518 0.046099 -0.131964
12.83424 11.05660 6.89921 -0.121530 -0.034702 0.043725
10.41336 10.89786 6.05135 0.160465 0.043077 0.105106
11.01751 10.36474 8.70812 -0.030761 -0.006201 0.025761
13.79993 11.73455 11.39060 0.028044 -0.318774 0.290066
11.04973 12.78692 7.85521 0.033534 0.092146 0.027981
13.55273 14.05760 12.45948 -0.122733 -0.117362 -0.084745
14.39056 14.01129 9.96974 -0.125335 -0.147239 0.068988
11.91209 13.34671 10.39244 0.018674 0.045541 -0.047717
10.31080 10.70465 13.42312 0.209700 0.041607 0.229019
0.64713 0.51209 6.10175 -0.080158 -0.018482 0.022782
3.17341 1.75339 11.61617 0.203205 0.082919 0.069346
3.12144 6.74277 6.76653 -0.043446 -0.050010 -0.048696
3.09071 11.63878 6.77307 -0.199716 -0.158385 -0.087470
2.99456 11.65405 14.06343 -0.196869 -0.125689 -0.055532
7.97707 1.83367 11.61567 0.154407 0.176894 0.020131
6.73428 7.98511 3.07206 0.144738 0.056505 -0.131909
12.98825 1.82898 11.57025 0.143652 0.195511 -0.075489
12.76991 11.76624 14.09428 0.228321 -0.006804 0.388197
0.54738 14.18914 6.42253 0.128581 -0.048383 0.004253
2.11910 1.83738 11.92174 -0.159408 -0.187233 0.019654
3.07566 7.81815 6.51992 0.156277 0.028951 -0.006479
2.92565 12.64890 6.36612 0.115501 0.162007 0.050904
2.67234 12.58672 13.57197 0.081421 0.046955 -0.027879
6.93971 1.93232 11.97274 -0.133043 -0.133312 0.039657
6.88134 6.95550 2.70152 -0.110636 -0.022023 0.068911
11.91322 1.84134 11.81115 -0.119728 -0.152800 0.024387
12.55853 12.75629 13.67352 0.061846 0.083998 -0.038788
1.26200 0.49688 5.19302 0.106790 -0.074809 -0.059115
3.16202 1.14028 10.70846 0.032295 -0.121386 -0.104132
3.72589 6.68437 7.68171 0.063589 -0.054866 0.056396
3.73138 11.79133 7.64267 0.218636 0.007706 0.223888
3.64382 12.00214 0.14466 0.187469 0.004491 0.124245
7.90363 1.22406 10.70962 0.034600 -0.145309 -0.169694
6.10417 7.86249 3.95309 -0.186259 0.040796 0.171777
13.07683 1.22606 10.65678 0.061740 -0.022166 -0.038630
13.41597 11.98060 0.24569 -0.205075 -0.104411 -0.300934
-----------------------------------------------------------------------------------
total drift: 0.060370 -0.087967 -0.150699
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.3052577591 eV
energy without entropy= -1773.5065544896 energy(sigma->0) = -1773.37235667
d Force = 0.1242954E-01[-0.106E-03, 0.250E-01] d Energy = 0.1225103E-01 0.179E-03
d Force = 0.3639625E+01[ 0.377E+01, 0.350E+01] d Ewald = 0.3639704E+01-0.790E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1160157E-01 (-0.4935634E+01)
number of electron 1151.9999813 magnetization
augmentation part 79.2569330 magnetization
free energy = -0.177329366595E+04 energy without entropy= -0.177349531711E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.9449807E-01 (-0.1044398E+00)
number of electron 1151.9999813 magnetization
augmentation part 79.2666183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
0.8076
free energy = -0.177338816402E+04 energy without entropy= -0.177358940159E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5803558E-02 (-0.2209440E-02)
number of electron 1151.9999813 magnetization
augmentation part 79.2630319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
1.1529 1.1529
free energy = -0.177338236046E+04 energy without entropy= -0.177358533094E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.2420689E-02 (-0.1871263E-02)
number of electron 1151.9999813 magnetization
augmentation part 79.2576493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
2.1167 0.9702 0.4686
free energy = -0.177337993977E+04 energy without entropy= -0.177358099124E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1173732E-02 (-0.1417741E-02)
number of electron 1151.9999813 magnetization
augmentation part 79.2587118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
2.1509 0.8444 0.7545 0.4297
free energy = -0.177337876604E+04 energy without entropy= -0.177358217850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1819381E-04 (-0.2034835E-03)
number of electron 1151.9999813 magnetization
augmentation part 79.2589215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
2.2118 0.7337 0.7337 0.8007 0.4482
free energy = -0.177337878423E+04 energy without entropy= -0.177358229261E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.5280550E-04 (-0.4958944E-04)
number of electron 1151.9999813 magnetization
augmentation part 79.2589963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
2.2709 1.0268 1.0268 0.6962 0.6962 0.4521
free energy = -0.177337873143E+04 energy without entropy= -0.177358204725E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2353619E-04 (-0.2889987E-04)
number of electron 1151.9999813 magnetization
augmentation part 79.2592286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
2.3584 1.2544 1.2544 0.7706 0.7706 0.4450 0.4450
free energy = -0.177337870789E+04 energy without entropy= -0.177358237303E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1789081E-04 (-0.1505850E-04)
number of electron 1151.9999813 magnetization
augmentation part 79.2595141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
2.5286 1.5767 1.1435 0.8806 0.8806 0.7554 0.4509 0.4149
free energy = -0.177337869000E+04 energy without entropy= -0.177358256992E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.5808775E-05 (-0.2937108E-05)
number of electron 1151.9999813 magnetization
augmentation part 79.2595141 magnetization
free energy = -0.177337868419E+04 energy without entropy= -0.177358286726E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7632 2 -87.8109 3 -87.6309 4 -87.6587 5 -87.3533
6 -87.4476 7 -87.4909 8 -87.1769 9 -87.6313 10 -87.2827
11 -87.5955 12 -87.6788 13 -87.0432 14 -87.5921 15 -87.5012
16 -87.7143 17 -87.2816 18 -87.3914 19 -87.7444 20 -87.8209
21 -87.2120 22 -87.3649 23 -87.7322 24 -87.7774 25 -87.6909
26 -87.7199 27 -87.7166 28 -87.6932 29 -87.7222 30 -87.3223
31 -87.6276 32 -87.1615 33 -87.6318 34 -87.6078 35 -87.2610
36 -87.1803 37 -87.7271 38 -87.6334 39 -87.7549 40 -87.6920
41 -87.7572 42 -87.6513 43 -87.8113 44 -87.7151 45 -87.7759
46 -87.6538 47 -87.8811 48 -87.7724 49 -87.6839 50 -87.1106
51 -87.5793 52 -87.5247 53 -87.6994 54 -87.3717 55 -87.5224
56 -87.1865 57 -87.6284 58 -87.5497 59 -87.5621 60 -87.6256
61 -87.6043 62 -87.6454 63 -87.6778 64 -87.6303 65 -87.2061
66 -87.6227 67 -87.6175 68 -87.6255 69 -87.6623 70 -87.3227
71 -87.8495 72 -87.7983 73 -73.6046 74 -73.5844 75 -73.5667
76 -73.5157 77 -73.5422 78 -73.4916 79 -73.5081 80 -73.5768
81 -73.4868 82 -73.4989 83 -73.5094 84 -73.3094 85 -73.5553
86 -73.6791 87 -73.4964 88 -73.4606 89 -73.4628 90 -73.6539
91 -73.5066 92 -73.5369 93 -73.3608 94 -73.3304 95 -73.5282
96 -73.2494 97 -73.5479 98 -73.6073 99 -73.4706 100 -73.5678
101 -73.5040 102 -73.4954 103 -73.5241 104 -73.5257 105 -73.7707
106 -73.5926 107 -73.7516 108 -73.5135 109 -73.4354 110 -73.5047
111 -73.5098 112 -73.6544 113 -73.7526 114 -73.7504 115 -73.5059
116 -73.5883 117 -73.5815 118 -73.6284 119 -73.5893 120 -73.5175
121 -73.5603 122 -73.5194 123 -73.6738 124 -73.7243 125 -73.5920
126 -73.4695 127 -73.4674 128 -73.3301 129 -73.4694 130 -73.6731
131 -73.6414 132 -73.4263 133 -73.4609 134 -73.4763 135 -73.4884
136 -73.6830 137 -73.4651 138 -73.5871 139 -73.5444 140 -73.6115
141 -73.5562 142 -73.5776 143 -73.6015 144 -73.5574 145 -73.5055
146 -73.5252 147 -73.5678 148 -73.7472 149 -73.6134 150 -73.5185
151 -73.6809 152 -73.5922 153 -73.5644 154 -73.6337 155 -73.6006
156 -73.7387 157 -73.4885 158 -73.6935 159 -73.7911 160 -73.5815
161 -73.5095 162 -73.5969 163 -73.3492 164 -73.5365 165 -73.4003
166 -73.4831 167 -73.4042 168 -73.3853 169 -73.5631 170 -73.6570
171 -73.5401 172 -73.5015 173 -73.4526 174 -73.3755 175 -73.5216
176 -73.6229 177 -73.5020 178 -73.4707 179 -73.4680 180 -73.5312
181 -73.5961 182 -73.4559 183 -73.5508 184 -73.5158 185 -73.5413
186 -73.5838 187 -73.5688 188 -73.5217 189 -73.4693 190 -73.5425
191 -73.5389 192 -73.5276 193 -73.4972 194 -73.5585 195 -73.4662
196 -73.3309 197 -73.5568 198 -73.5761 199 -73.5037 200 -73.5878
201 -73.5441 202 -73.5865 203 -73.6061 204 -73.5899 205 -73.6769
206 -73.7986 207 -73.5205 208 -50.8503 209 -50.9202 210 -50.8769
211 -50.8871 212 -50.9580 213 -50.8840 214 -50.7895 215 -50.9929
216 -50.7955 217 -35.0465 218 -35.1610 219 -35.0481 220 -35.2045
221 -35.2226 222 -35.1330 223 -34.9980 224 -35.1665 225 -35.0515
226 -35.0674 227 -35.0997 228 -35.0389 229 -35.1770 230 -35.1002
231 -35.1017 232 -35.0330 233 -35.1188 234 -34.9960
E-fermi : 0.2685 XC(G=0): -8.4367 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2212 2.00000
2 -19.0700 2.00000
3 -19.0506 2.00000
4 -19.0164 2.00000
5 -18.9951 2.00000
6 -18.9724 2.00000
7 -18.9476 2.00000
8 -18.9002 2.00000
9 -18.8738 2.00000
10 -18.8591 2.00000
11 -18.8536 2.00000
12 -18.8436 2.00000
13 -18.8127 2.00000
14 -18.7964 2.00000
15 -18.7846 2.00000
16 -18.7504 2.00000
17 -18.7163 2.00000
18 -18.7124 2.00000
19 -18.6975 2.00000
20 -18.6832 2.00000
21 -18.6642 2.00000
22 -18.6418 2.00000
23 -18.6242 2.00000
24 -18.5915 2.00000
25 -18.5776 2.00000
26 -18.5673 2.00000
27 -18.5246 2.00000
28 -18.4854 2.00000
29 -18.4446 2.00000
30 -18.4326 2.00000
31 -18.4062 2.00000
32 -18.3630 2.00000
33 -18.3528 2.00000
34 -18.3318 2.00000
35 -18.3086 2.00000
36 -18.2565 2.00000
37 -18.2484 2.00000
38 -18.2253 2.00000
39 -18.1977 2.00000
40 -18.1313 2.00000
41 -18.1238 2.00000
42 -18.1070 2.00000
43 -18.0559 2.00000
44 -18.0266 2.00000
45 -17.9951 2.00000
46 -17.9735 2.00000
47 -17.9398 2.00000
48 -17.9073 2.00000
49 -17.8957 2.00000
50 -17.8843 2.00000
51 -17.8493 2.00000
52 -17.8374 2.00000
53 -17.7998 2.00000
54 -17.7817 2.00000
55 -17.7802 2.00000
56 -17.7609 2.00000
57 -17.7543 2.00000
58 -17.7362 2.00000
59 -17.7214 2.00000
60 -17.7061 2.00000
61 -17.6916 2.00000
62 -17.6614 2.00000
63 -17.6410 2.00000
64 -17.6309 2.00000
65 -17.6100 2.00000
66 -17.5953 2.00000
67 -17.5474 2.00000
68 -17.4917 2.00000
69 -17.4686 2.00000
70 -17.4545 2.00000
71 -17.4197 2.00000
72 -17.4079 2.00000
73 -17.3893 2.00000
74 -17.3679 2.00000
75 -17.3618 2.00000
76 -17.3594 2.00000
77 -17.3468 2.00000
78 -17.3456 2.00000
79 -17.3265 2.00000
80 -17.3228 2.00000
81 -17.3064 2.00000
82 -17.3026 2.00000
83 -17.2960 2.00000
84 -17.2920 2.00000
85 -17.2851 2.00000
86 -17.2819 2.00000
87 -17.2759 2.00000
88 -17.2721 2.00000
89 -17.2677 2.00000
90 -17.2597 2.00000
91 -17.2553 2.00000
92 -17.2513 2.00000
93 -17.2473 2.00000
94 -17.2422 2.00000
95 -17.2361 2.00000
96 -17.2297 2.00000
97 -17.2269 2.00000
98 -17.2209 2.00000
99 -17.2183 2.00000
100 -17.2144 2.00000
101 -17.2103 2.00000
102 -17.2017 2.00000
103 -17.1981 2.00000
104 -17.1940 2.00000
105 -17.1902 2.00000
106 -17.1874 2.00000
107 -17.1822 2.00000
108 -17.1748 2.00000
109 -17.1709 2.00000
110 -17.1688 2.00000
111 -17.1651 2.00000
112 -17.1587 2.00000
113 -17.1536 2.00000
114 -17.1489 2.00000
115 -17.1459 2.00000
116 -17.1420 2.00000
117 -17.1372 2.00000
118 -17.1362 2.00000
119 -17.1268 2.00000
120 -17.1227 2.00000
121 -17.1181 2.00000
122 -17.1172 2.00000
123 -17.1077 2.00000
124 -17.1066 2.00000
125 -17.1013 2.00000
126 -17.0895 2.00000
127 -17.0844 2.00000
128 -17.0794 2.00000
129 -17.0774 2.00000
130 -17.0644 2.00000
131 -17.0580 2.00000
132 -17.0443 2.00000
133 -16.9981 2.00000
134 -16.9696 2.00000
135 -16.9279 2.00000
136 -10.5239 2.00000
137 -10.4817 2.00000
138 -10.4673 2.00000
139 -10.4267 2.00000
140 -10.3817 2.00000
141 -10.3615 2.00000
142 -10.3255 2.00000
143 -10.3207 2.00000
144 -10.3070 2.00000
145 -9.1866 2.00000
146 -8.7481 2.00000
147 -8.7144 2.00000
148 -8.6785 2.00000
149 -8.6461 2.00000
150 -8.5549 2.00000
151 -8.5129 2.00000
152 -8.4083 2.00000
153 -8.3692 2.00000
154 -8.3257 2.00000
155 -8.3143 2.00000
156 -8.2842 2.00000
157 -8.2769 2.00000
158 -8.2078 2.00000
159 -8.1681 2.00000
160 -8.1534 2.00000
161 -8.1229 2.00000
162 -8.0956 2.00000
163 -8.0544 2.00000
164 -7.9434 2.00000
165 -7.9138 2.00000
166 -7.8720 2.00000
167 -7.8472 2.00000
168 -7.8385 2.00000
169 -7.8119 2.00000
170 -7.7214 2.00000
171 -7.7070 2.00000
172 -7.6598 2.00000
173 -7.6004 2.00000
174 -7.5470 2.00000
175 -7.4745 2.00000
176 -7.2599 2.00000
177 -7.2184 2.00000
178 -7.2101 2.00000
179 -7.1872 2.00000
180 -7.1334 2.00000
181 -7.1091 2.00000
182 -7.0862 2.00000
183 -7.0452 2.00000
184 -6.9555 2.00000
185 -6.9277 2.00000
186 -6.6599 2.00000
187 -6.6065 2.00000
188 -6.5965 2.00000
189 -6.5489 2.00000
190 -6.4935 2.00000
191 -6.4705 2.00000
192 -6.4516 2.00000
193 -6.4420 2.00000
194 -6.4114 2.00000
195 -6.3970 2.00000
196 -6.3576 2.00000
197 -6.2813 2.00000
198 -6.2584 2.00000
199 -6.2382 2.00000
200 -6.2050 2.00000
201 -6.1669 2.00000
202 -6.0887 2.00000
203 -6.0820 2.00000
204 -6.0538 2.00000
205 -6.0328 2.00000
206 -6.0145 2.00000
207 -5.9629 2.00000
208 -5.9296 2.00000
209 -5.9111 2.00000
210 -5.8810 2.00000
211 -5.7943 2.00000
212 -5.7625 2.00000
213 -5.7034 2.00000
214 -5.6996 2.00000
215 -5.6624 2.00000
216 -5.6121 2.00000
217 -5.4806 2.00000
218 -5.4525 2.00000
219 -5.4295 2.00000
220 -5.3822 2.00000
221 -5.3650 2.00000
222 -5.3583 2.00000
223 -5.3549 2.00000
224 -5.3290 2.00000
225 -5.3264 2.00000
226 -5.3004 2.00000
227 -5.2923 2.00000
228 -5.2755 2.00000
229 -5.2718 2.00000
230 -5.2563 2.00000
231 -5.2360 2.00000
232 -5.2225 2.00000
233 -5.2210 2.00000
234 -5.2083 2.00000
235 -5.1998 2.00000
236 -5.1969 2.00000
237 -5.1823 2.00000
238 -5.1788 2.00000
239 -5.1613 2.00000
240 -5.1513 2.00000
241 -5.1340 2.00000
242 -5.1289 2.00000
243 -5.1246 2.00000
244 -5.1205 2.00000
245 -5.1120 2.00000
246 -5.1071 2.00000
247 -5.0944 2.00000
248 -5.0876 2.00000
249 -5.0767 2.00000
250 -5.0764 2.00000
251 -5.0662 2.00000
252 -5.0578 2.00000
253 -5.0484 2.00000
254 -5.0375 2.00000
255 -5.0324 2.00000
256 -5.0275 2.00000
257 -5.0196 2.00000
258 -5.0049 2.00000
259 -4.9959 2.00000
260 -4.9839 2.00000
261 -4.9818 2.00000
262 -4.9725 2.00000
263 -4.9657 2.00000
264 -4.9491 2.00000
265 -4.9434 2.00000
266 -4.9396 2.00000
267 -4.9267 2.00000
268 -4.9199 2.00000
269 -4.9074 2.00000
270 -4.8907 2.00000
271 -4.8822 2.00000
272 -4.8737 2.00000
273 -4.8624 2.00000
274 -4.8477 2.00000
275 -4.8385 2.00000
276 -4.8181 2.00000
277 -4.7970 2.00000
278 -4.7694 2.00000
279 -4.7453 2.00000
280 -3.7391 2.00000
281 -3.6683 2.00000
282 -3.6204 2.00000
283 -3.6135 2.00000
284 -3.5907 2.00000
285 -3.5443 2.00000
286 -3.5126 2.00000
287 -3.4874 2.00000
288 -3.4728 2.00000
289 -3.4560 2.00000
290 -3.4112 2.00000
291 -3.3996 2.00000
292 -3.3627 2.00000
293 -3.3553 2.00000
294 -3.3338 2.00000
295 -3.2963 2.00000
296 -3.2951 2.00000
297 -3.2311 2.00000
298 -3.0507 2.00000
299 -3.0396 2.00000
300 -3.0253 2.00000
301 -3.0084 2.00000
302 -2.9933 2.00000
303 -2.9821 2.00000
304 -2.9705 2.00000
305 -2.9367 2.00000
306 -2.9318 2.00000
307 -2.9209 2.00000
308 -2.9115 2.00000
309 -2.9046 2.00000
310 -2.8963 2.00000
311 -2.8930 2.00000
312 -2.8832 2.00000
313 -2.8726 2.00000
314 -2.8649 2.00000
315 -2.8497 2.00000
316 -2.8444 2.00000
317 -2.8152 2.00000
318 -2.8111 2.00000
319 -2.7940 2.00000
320 -2.7875 2.00000
321 -2.7645 2.00000
322 -2.7369 2.00000
323 -2.7362 2.00000
324 -2.7296 2.00000
325 -2.7044 2.00000
326 -2.6959 2.00000
327 -2.6821 2.00000
328 -2.6574 2.00000
329 -2.6496 2.00000
330 -2.6279 2.00000
331 -2.6226 2.00000
332 -2.6085 2.00000
333 -2.5947 2.00000
334 -2.5849 2.00000
335 -2.5666 2.00000
336 -2.5605 2.00000
337 -2.5439 2.00000
338 -2.5372 2.00000
339 -2.5164 2.00000
340 -2.5118 2.00000
341 -2.5062 2.00000
342 -2.4981 2.00000
343 -2.4827 2.00000
344 -2.4749 2.00000
345 -2.4667 2.00000
346 -2.4517 2.00000
347 -2.4447 2.00000
348 -2.4386 2.00000
349 -2.4345 2.00000
350 -2.4091 2.00000
351 -2.3939 2.00000
352 -2.3893 2.00000
353 -2.3807 2.00000
354 -2.3780 2.00000
355 -2.3573 2.00000
356 -2.3454 2.00000
357 -2.3359 2.00000
358 -2.3345 2.00000
359 -2.3196 2.00000
360 -2.3116 2.00000
361 -2.2925 2.00000
362 -2.2832 2.00000
363 -2.2720 2.00000
364 -2.2553 2.00000
365 -2.2458 2.00000
366 -2.2293 2.00000
367 -2.2157 2.00000
368 -2.2057 2.00000
369 -2.1742 2.00000
370 -2.1652 2.00000
371 -2.1469 2.00000
372 -2.1386 2.00000
373 -2.1261 2.00000
374 -2.1151 2.00000
375 -2.1123 2.00000
376 -2.1000 2.00000
377 -2.0883 2.00000
378 -2.0796 2.00000
379 -2.0728 2.00000
380 -2.0638 2.00000
381 -2.0465 2.00000
382 -2.0404 2.00000
383 -2.0359 2.00000
384 -2.0262 2.00000
385 -2.0211 2.00000
386 -2.0002 2.00000
387 -1.9995 2.00000
388 -1.9917 2.00000
389 -1.9795 2.00000
390 -1.9731 2.00000
391 -1.9535 2.00000
392 -1.9441 2.00000
393 -1.9408 2.00000
394 -1.9302 2.00000
395 -1.9135 2.00000
396 -1.8973 2.00000
397 -1.8937 2.00000
398 -1.8844 2.00000
399 -1.8708 2.00000
400 -1.8653 2.00000
401 -1.8600 2.00000
402 -1.8529 2.00000
403 -1.8397 2.00000
404 -1.8310 2.00000
405 -1.8254 2.00000
406 -1.8196 2.00000
407 -1.8113 2.00000
408 -1.7978 2.00000
409 -1.7889 2.00000
410 -1.7747 2.00000
411 -1.7698 2.00000
412 -1.7610 2.00000
413 -1.7592 2.00000
414 -1.7394 2.00000
415 -1.7301 2.00000
416 -1.7145 2.00000
417 -1.7023 2.00000
418 -1.6960 2.00000
419 -1.6834 2.00000
420 -1.6808 2.00000
421 -1.6759 2.00000
422 -1.6637 2.00000
423 -1.6493 2.00000
424 -1.6418 2.00000
425 -1.6372 2.00000
426 -1.6317 2.00000
427 -1.6107 2.00000
428 -1.6060 2.00000
429 -1.5981 2.00000
430 -1.5899 2.00000
431 -1.5730 2.00000
432 -1.5700 2.00000
433 -1.5675 2.00000
434 -1.5636 2.00000
435 -1.5575 2.00000
436 -1.5389 2.00000
437 -1.5206 2.00000
438 -1.5098 2.00000
439 -1.4974 2.00000
440 -1.4866 2.00000
441 -1.4726 2.00000
442 -1.4699 2.00000
443 -1.4558 2.00000
444 -1.4306 2.00000
445 -1.4133 2.00000
446 -1.4070 2.00000
447 -1.3982 2.00000
448 -1.3787 2.00000
449 -1.3749 2.00000
450 -1.3685 2.00000
451 -1.3598 2.00000
452 -1.3543 2.00000
453 -1.3424 2.00000
454 -1.3300 2.00000
455 -1.3276 2.00000
456 -1.3137 2.00000
457 -1.2984 2.00000
458 -1.2921 2.00000
459 -1.2852 2.00000
460 -1.2737 2.00000
461 -1.2605 2.00000
462 -1.2510 2.00000
463 -1.2308 2.00000
464 -1.2178 2.00000
465 -1.2152 2.00000
466 -1.2131 2.00000
467 -1.2030 2.00000
468 -1.1878 2.00000
469 -1.1786 2.00000
470 -1.1631 2.00000
471 -1.1434 2.00000
472 -1.1293 2.00000
473 -1.1170 2.00000
474 -1.1074 2.00000
475 -1.0892 2.00000
476 -1.0812 2.00000
477 -1.0703 2.00000
478 -1.0564 2.00000
479 -1.0458 2.00000
480 -1.0181 2.00000
481 -1.0122 2.00000
482 -1.0050 2.00000
483 -0.9785 2.00000
484 -0.9688 2.00000
485 -0.9615 2.00000
486 -0.9367 2.00000
487 -0.9344 2.00000
488 -0.9206 2.00000
489 -0.9110 2.00000
490 -0.9063 2.00000
491 -0.8844 2.00000
492 -0.8771 2.00000
493 -0.8763 2.00000
494 -0.8663 2.00000
495 -0.8584 2.00000
496 -0.8395 2.00000
497 -0.8321 2.00000
498 -0.8170 2.00000
499 -0.8123 2.00000
500 -0.8009 2.00000
501 -0.7927 2.00000
502 -0.7831 2.00000
503 -0.7790 2.00000
504 -0.7633 2.00000
505 -0.7410 2.00000
506 -0.7358 2.00000
507 -0.7333 2.00000
508 -0.7267 2.00000
509 -0.7117 2.00000
510 -0.7065 2.00000
511 -0.6959 2.00000
512 -0.6936 2.00000
513 -0.6818 2.00000
514 -0.6802 2.00000
515 -0.6644 2.00000
516 -0.6585 2.00000
517 -0.6453 2.00000
518 -0.6264 2.00000
519 -0.6179 2.00000
520 -0.6071 2.00000
521 -0.5962 2.00000
522 -0.5916 2.00000
523 -0.5764 2.00000
524 -0.5668 2.00000
525 -0.5643 2.00000
526 -0.5613 2.00000
527 -0.5371 2.00000
528 -0.5225 2.00000
529 -0.5181 2.00000
530 -0.5142 2.00000
531 -0.4959 2.00000
532 -0.4867 2.00000
533 -0.4737 2.00000
534 -0.4411 2.00001
535 -0.4367 2.00001
536 -0.4344 2.00001
537 -0.4230 2.00001
538 -0.4135 2.00002
539 -0.4056 2.00002
540 -0.3950 2.00003
541 -0.3830 2.00004
542 -0.3680 2.00006
543 -0.3532 2.00010
544 -0.3462 2.00012
545 -0.3275 2.00021
546 -0.3228 2.00024
547 -0.3164 2.00028
548 -0.3036 2.00040
549 -0.2952 2.00050
550 -0.2868 2.00062
551 -0.2712 2.00091
552 -0.2636 2.00110
553 -0.2458 2.00167
554 -0.2368 2.00206
555 -0.2301 2.00239
556 -0.2132 2.00345
557 -0.2057 2.00405
558 -0.1802 2.00675
559 -0.1603 2.00977
560 -0.1269 2.01721
561 -0.1081 2.02292
562 -0.0979 2.02647
563 -0.0922 2.02860
564 -0.0790 2.03389
565 -0.0599 2.04230
566 -0.0478 2.04788
567 -0.0274 2.05715
568 0.0015 2.06772
569 0.0178 2.07067
570 0.0712 2.04731
571 0.0722 2.04611
572 0.0810 2.03465
573 0.1161 1.95937
574 0.1271 1.92456
575 0.1546 1.81137
576 0.1708 1.72702
577 5.6892 0.00000
578 6.6851 0.00000
579 6.7154 0.00000
580 6.7290 0.00000
581 6.7542 0.00000
582 6.8289 0.00000
583 6.8763 0.00000
584 7.3317 0.00000
585 7.4017 0.00000
586 7.4222 0.00000
587 7.4569 0.00000
588 7.4681 0.00000
589 7.4844 0.00000
590 7.5134 0.00000
591 7.5151 0.00000
592 7.5349 0.00000
593 7.5662 0.00000
594 7.6035 0.00000
595 7.6362 0.00000
596 7.9050 0.00000
597 7.9411 0.00000
598 7.9793 0.00000
599 8.0054 0.00000
600 8.0432 0.00000
601 8.0633 0.00000
602 8.0696 0.00000
603 8.1314 0.00000
604 8.1458 0.00000
605 8.1687 0.00000
606 8.2031 0.00000
607 8.2249 0.00000
608 8.2607 0.00000
609 8.2945 0.00000
610 8.3281 0.00000
611 8.3355 0.00000
612 8.3859 0.00000
613 8.4007 0.00000
614 8.4318 0.00000
615 8.4463 0.00000
616 8.4608 0.00000
617 8.5002 0.00000
618 8.5097 0.00000
619 8.5565 0.00000
620 8.5819 0.00000
621 8.6016 0.00000
622 8.6317 0.00000
623 8.6365 0.00000
624 8.6533 0.00000
625 8.6897 0.00000
626 8.7058 0.00000
627 8.7350 0.00000
628 8.7402 0.00000
629 8.7613 0.00000
630 8.7671 0.00000
631 8.7787 0.00000
632 8.8092 0.00000
633 8.8433 0.00000
634 8.8841 0.00000
635 8.8951 0.00000
636 8.9121 0.00000
637 8.9402 0.00000
638 8.9506 0.00000
639 8.9725 0.00000
640 8.9913 0.00000
641 9.0123 0.00000
642 9.0219 0.00000
643 9.0574 0.00000
644 9.0633 0.00000
645 9.0788 0.00000
646 9.0909 0.00000
647 9.1049 0.00000
648 9.1109 0.00000
649 9.1422 0.00000
650 9.1473 0.00000
651 9.1803 0.00000
652 9.1948 0.00000
653 9.2090 0.00000
654 9.2283 0.00000
655 9.2381 0.00000
656 9.2462 0.00000
657 9.2752 0.00000
658 9.2897 0.00000
659 9.3040 0.00000
660 9.3190 0.00000
661 9.3341 0.00000
662 9.3392 0.00000
663 9.3479 0.00000
664 9.3694 0.00000
665 9.3840 0.00000
666 9.3946 0.00000
667 9.4031 0.00000
668 9.4348 0.00000
669 9.4425 0.00000
670 9.4549 0.00000
671 9.4697 0.00000
672 9.4864 0.00000
673 9.5043 0.00000
674 9.5199 0.00000
675 9.5259 0.00000
676 9.5375 0.00000
677 9.5531 0.00000
678 9.5585 0.00000
679 9.5926 0.00000
680 9.5993 0.00000
681 9.6042 0.00000
682 9.6168 0.00000
683 9.6284 0.00000
684 9.6446 0.00000
685 9.6557 0.00000
686 9.6710 0.00000
687 9.6867 0.00000
688 9.7047 0.00000
689 9.7121 0.00000
690 9.7278 0.00000
691 9.7373 0.00000
692 9.7491 0.00000
693 9.7601 0.00000
694 9.7714 0.00000
695 9.7854 0.00000
696 9.8011 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.904 26.379 0.000 -0.002 -0.001 0.000 -0.003 -0.002
26.379 36.813 0.000 -0.002 -0.001 0.001 -0.004 -0.002
0.000 0.000 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.002 -0.002 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.235 0.000 -0.000 7.897
0.000 0.001 7.898 -0.001 0.000 14.735 -0.001 0.001
-0.003 -0.004 -0.001 7.898 -0.000 -0.001 14.736 -0.001
-0.002 -0.002 0.000 -0.000 7.897 0.001 -0.001 14.734
total augmentation occupancy for first ion, spin component: 1
13.080 -6.913 0.125 0.171 0.209 -0.048 -0.068 -0.083
-6.913 3.785 -0.083 -0.098 -0.130 0.030 0.038 0.049
0.125 -0.083 5.962 0.037 -0.275 -1.959 -0.010 0.106
0.171 -0.098 0.037 6.394 -0.128 -0.010 -2.134 0.046
0.209 -0.130 -0.275 -0.128 5.713 0.106 0.045 -1.863
-0.048 0.030 -1.959 -0.010 0.106 0.663 0.004 -0.040
-0.068 0.038 -0.010 -2.134 0.045 0.004 0.731 -0.017
-0.083 0.049 0.106 0.046 -1.863 -0.040 -0.017 0.627
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13840.33757-13499.01622-11137.44790 161.09953 350.23740 155.82136
Hartree 9382.41353 9503.85348 10037.93115 75.28322 168.48625 64.51953
E(xc) -5307.99289 -5307.29472 -5304.47793 0.12767 0.34505 0.18290
Local -12368.17125-12787.48531-15473.44407 -231.94930 -494.32722 -206.00023
n-local -1146.29990 -1148.14745 -1059.03323 2.74846 3.24315 1.41717
augment 587.55906 586.25217 566.42642 -0.53905 -1.68758 -0.96990
Kinetic 21251.01895 21203.64148 20836.50337 -6.03527 -40.23920 -21.92064
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.1640705 -19.5505687 -104.8961958 0.7352701 -13.9421546 -6.9498246
in kB -6.6032527 -9.8067955 -52.6171669 0.3688201 -6.9935489 -3.4861138
external PRESSURE = -23.0090717 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.147E+01 -.164E+02 0.110E+02 -.980E+00 0.163E+02 -.102E+02 -.501E+00 0.672E-01 -.804E+00 -.183E-02 -.659E-02 -.217E-02
0.743E+01 -.569E+01 -.579E+01 -.804E+01 0.711E+01 0.612E+01 0.682E+00 -.140E+01 -.395E+00 -.242E-03 -.220E-02 0.270E-02
0.620E+01 0.126E+01 0.464E+01 -.581E+01 -.843E+00 -.417E+01 -.405E+00 -.353E+00 -.448E+00 -.501E-03 -.480E-02 0.853E-03
0.101E+02 -.564E+01 -.115E+02 -.107E+02 0.525E+01 0.112E+02 0.603E+00 0.440E+00 0.307E+00 0.257E-02 -.966E-03 0.552E-02
0.438E+02 -.403E+01 0.394E+02 -.455E+02 0.218E+01 -.420E+02 0.170E+01 0.188E+01 0.257E+01 0.227E-03 -.161E-02 0.230E-02
0.707E+01 -.528E+02 0.404E+02 -.926E+01 0.549E+02 -.436E+02 0.214E+01 -.193E+01 0.323E+01 -.156E-02 -.229E-02 -.136E-02
0.350E+01 0.154E+02 0.904E+01 -.282E+01 -.139E+02 -.818E+01 -.567E+00 -.148E+01 -.842E+00 0.196E-03 -.149E-02 -.141E-02
-.136E+02 0.528E+02 -.215E+02 0.116E+02 -.566E+02 0.227E+02 0.204E+01 0.371E+01 -.129E+01 -.147E-03 -.327E-02 -.493E-02
-.215E+01 0.799E+01 0.140E+01 0.134E+01 -.769E+01 -.139E+01 0.707E+00 -.152E+00 0.991E-01 0.254E-03 -.292E-04 -.743E-03
0.556E+02 0.642E+01 -.496E+02 -.569E+02 -.445E+01 0.519E+02 0.124E+01 -.202E+01 -.222E+01 0.227E-02 0.286E-02 0.448E-02
0.119E+02 0.310E+01 0.228E+01 -.111E+02 -.259E+01 -.227E+01 -.753E+00 -.513E+00 -.786E-01 0.203E-02 0.575E-02 0.366E-02
0.106E+02 -.819E+01 -.671E+01 -.110E+02 0.687E+01 0.597E+01 0.340E+00 0.136E+01 0.681E+00 0.427E-02 0.267E-02 0.517E-02
-.642E+02 0.539E+01 0.269E+02 0.673E+02 -.503E+01 -.274E+02 -.319E+01 -.311E+00 0.389E+00 0.294E-02 0.121E-02 0.235E-02
0.107E+02 0.121E+02 -.251E+01 -.101E+02 -.127E+02 0.199E+01 -.525E+00 0.559E+00 0.575E+00 0.177E-02 -.131E-02 -.584E-02
-.446E+01 0.558E+01 0.204E+01 0.463E+01 -.536E+01 -.275E+01 -.152E+00 -.177E+00 0.838E+00 0.185E-02 0.166E-02 -.529E-02
0.109E+02 -.745E+01 -.318E+01 -.112E+02 0.616E+01 0.297E+01 0.380E+00 0.131E+01 0.206E+00 0.136E-02 0.201E-02 -.585E-02
-.442E+02 0.128E+02 0.223E+02 0.484E+02 -.119E+02 -.235E+02 -.415E+01 -.948E+00 0.114E+01 0.832E-03 0.567E-02 -.470E-04
0.433E+02 0.500E+01 -.417E+02 -.456E+02 -.227E+01 0.444E+02 0.222E+01 -.279E+01 -.265E+01 0.994E-03 0.455E-03 0.517E-03
-.653E+01 0.464E+01 -.112E+02 0.533E+01 -.406E+01 0.100E+02 0.115E+01 -.667E+00 0.115E+01 -.529E-03 0.335E-03 0.613E-04
0.259E+02 -.925E+00 -.105E+02 -.242E+02 -.145E+00 0.884E+01 -.158E+01 0.116E+01 0.162E+01 0.842E-03 -.239E-02 0.271E-03
-.469E+02 0.766E+01 0.263E+02 0.516E+02 -.697E+01 -.274E+02 -.451E+01 -.731E+00 0.113E+01 0.204E-02 -.187E-03 0.477E-03
0.473E+02 0.628E+01 -.422E+02 -.490E+02 -.321E+01 0.443E+02 0.177E+01 -.328E+01 -.206E+01 0.559E-03 0.422E-02 -.803E-03
-.514E+00 -.738E+01 0.343E+01 -.291E+00 0.774E+01 -.421E+01 0.783E+00 -.391E+00 0.883E+00 -.370E-03 0.133E-02 0.109E-02
0.949E+01 -.494E+01 -.271E+01 -.877E+01 0.374E+01 0.239E+01 -.597E+00 0.122E+01 0.386E+00 -.183E-02 0.860E-03 -.240E-02
0.897E+01 -.208E+02 0.162E+02 -.774E+01 0.202E+02 -.153E+02 -.135E+01 0.623E+00 -.992E+00 0.285E-02 -.488E-02 0.494E-03
-.140E+02 -.567E+00 0.393E+01 0.130E+02 0.912E+00 -.280E+01 0.103E+01 -.317E+00 -.114E+01 -.822E-03 -.132E-04 -.204E-03
0.190E+01 0.344E+00 0.111E+02 -.227E+01 -.702E+00 -.108E+02 0.358E+00 0.300E+00 -.276E+00 0.350E-02 -.211E-02 0.299E-02
-.209E+01 0.287E+01 0.397E+01 0.209E+01 -.267E+01 -.405E+01 -.199E-01 -.203E+00 -.837E-01 -.113E-04 -.589E-03 0.301E-02
0.134E+02 -.862E+01 -.715E+01 -.119E+02 0.894E+01 0.722E+01 -.147E+01 -.307E+00 -.136E+00 -.187E-03 0.472E-03 0.306E-03
0.136E+01 -.525E+02 0.526E+02 -.403E+01 0.541E+02 -.549E+02 0.259E+01 -.154E+01 0.219E+01 0.160E-02 -.150E-02 -.832E-04
0.107E+02 0.104E+02 -.452E+01 -.104E+02 -.102E+02 0.530E+01 -.274E+00 -.154E+00 -.789E+00 0.950E-04 0.759E-03 -.181E-02
-.506E+01 0.578E+02 -.277E+02 0.371E+01 -.620E+02 0.285E+02 0.124E+01 0.403E+01 -.790E+00 0.831E-03 -.314E-02 -.349E-02
-.867E+01 0.468E+01 -.467E+01 0.791E+01 -.450E+01 0.368E+01 0.736E+00 -.139E+00 0.994E+00 0.890E-03 0.148E-02 0.153E-02
0.105E+02 0.680E+01 -.422E+01 -.864E+01 -.638E+01 0.290E+01 -.185E+01 -.478E+00 0.134E+01 -.255E-02 0.414E-03 0.253E-02
-.229E+02 0.723E+01 -.377E+02 0.253E+02 -.932E+01 0.408E+02 -.240E+01 0.215E+01 -.297E+01 0.571E-04 0.351E-02 0.407E-02
0.472E+02 -.118E+02 0.263E+02 -.512E+02 0.996E+01 -.277E+02 0.398E+01 0.186E+01 0.150E+01 -.209E-02 0.193E-02 0.487E-02
-.535E+01 0.873E+01 -.221E+01 0.407E+01 -.886E+01 0.182E+01 0.127E+01 0.158E+00 0.359E+00 -.381E-03 0.348E-03 -.100E-02
-.823E+01 0.126E+02 -.821E+01 0.810E+01 -.132E+02 0.788E+01 0.722E-01 0.635E+00 0.430E+00 0.328E-03 -.320E-02 -.261E-02
0.125E+02 0.319E+01 0.117E+01 -.121E+02 -.287E+01 -.912E+00 -.358E+00 -.282E+00 -.282E+00 -.156E-02 -.144E-03 -.508E-02
0.139E+01 0.545E+01 -.979E+00 -.113E+01 -.574E+01 0.102E+01 -.273E+00 0.234E+00 -.163E-02 -.146E-02 0.127E-02 -.360E-02
0.621E+01 -.481E+01 -.646E+01 -.591E+01 0.328E+01 0.612E+01 -.294E+00 0.147E+01 0.291E+00 -.425E-05 0.368E-02 0.150E-02
-.533E+01 0.351E+01 0.868E+01 0.494E+01 -.380E+01 -.846E+01 0.343E+00 0.242E+00 -.262E+00 -.254E-02 -.231E-03 -.160E-02
-.324E+01 0.865E+01 0.360E+01 0.198E+01 -.695E+01 -.328E+01 0.120E+01 -.170E+01 -.302E+00 0.398E-03 -.122E-02 0.567E-03
0.133E+02 0.221E+01 -.121E+02 -.114E+02 -.234E+01 0.109E+02 -.179E+01 0.445E-01 0.121E+01 0.342E-04 -.186E-02 -.138E-02
0.899E+01 0.174E+01 0.117E+01 -.836E+01 -.169E+01 -.144E+01 -.585E+00 -.461E-01 0.232E+00 -.167E-02 -.133E-02 -.257E-02
-.670E+01 0.472E+01 0.573E+00 0.706E+01 -.517E+01 -.335E+00 -.390E+00 0.387E+00 -.245E+00 -.184E-02 0.440E-02 0.289E-03
-.271E+01 -.844E+01 -.171E+01 0.227E+01 0.890E+01 0.141E+01 0.398E+00 -.370E+00 0.294E+00 -.182E-02 -.219E-03 -.479E-03
0.997E+00 -.104E+02 0.422E+01 0.170E-01 0.102E+02 -.333E+01 -.897E+00 0.113E+00 -.825E+00 0.147E-02 0.277E-02 0.302E-03
-.490E+00 -.146E+02 0.133E+02 0.151E+01 0.148E+02 -.126E+02 -.101E+01 -.201E+00 -.742E+00 0.115E-02 -.453E-02 -.630E-03
-.611E+02 -.289E+01 -.235E+02 0.649E+02 0.181E+01 0.251E+02 -.373E+01 0.105E+01 -.151E+01 0.107E-02 -.195E-02 0.245E-02
-.347E+01 -.520E+01 0.943E+01 0.374E+01 0.486E+01 -.902E+01 -.240E+00 0.393E+00 -.348E+00 -.197E-02 -.524E-02 0.358E-03
-.166E+02 0.230E+00 0.117E+01 0.160E+02 -.106E+01 -.747E+00 0.606E+00 0.846E+00 -.584E+00 -.292E-02 -.342E-02 0.291E-02
-.280E+00 -.235E+01 -.813E+01 0.220E+01 0.281E+01 0.791E+01 -.198E+01 -.480E+00 0.121E+00 0.767E-03 -.349E-03 0.229E-02
-.347E+01 -.604E+02 0.424E+02 0.114E+01 0.615E+02 -.449E+02 0.229E+01 -.996E+00 0.249E+01 -.307E-02 -.160E-02 -.279E-02
-.173E+01 0.150E+02 -.649E+01 0.174E+01 -.146E+02 0.744E+01 0.829E-01 -.356E+00 -.102E+01 0.115E-02 -.132E-02 0.218E-02
-.207E+02 0.554E+02 -.256E+02 0.189E+02 -.589E+02 0.262E+02 0.171E+01 0.348E+01 -.586E+00 -.314E-02 -.617E-02 -.176E-02
-.806E+01 0.639E+01 -.128E+01 0.768E+01 -.607E+01 0.120E+01 0.307E+00 -.224E+00 0.133E+00 -.232E-02 -.239E-02 0.171E-03
-.113E+02 0.846E+01 -.283E+01 0.128E+02 -.900E+01 0.201E+01 -.161E+01 0.473E+00 0.833E+00 0.658E-04 -.401E-03 0.484E-02
-.337E+00 0.255E+01 0.801E+01 0.416E+00 -.210E+01 -.767E+01 0.437E-01 -.592E+00 -.316E+00 -.301E-02 0.419E-02 0.290E-02
-.117E+02 -.143E+01 0.434E+01 0.110E+02 0.900E+00 -.440E+01 0.460E+00 0.568E+00 0.169E+00 -.630E-03 0.349E-02 0.453E-02
-.236E+02 -.357E+01 -.848E+01 0.220E+02 0.257E+01 0.779E+01 0.153E+01 0.111E+01 0.695E+00 -.267E-02 -.170E-02 0.258E-03
-.403E+01 0.847E+01 -.173E+01 0.439E+01 -.902E+01 0.188E+01 -.326E+00 0.518E+00 -.127E+00 -.182E-02 -.500E-02 -.549E-02
-.333E+01 0.387E+01 -.152E+01 0.358E+01 -.324E+01 0.190E+01 -.176E+00 -.612E+00 -.462E+00 -.943E-03 0.161E-04 -.343E-02
-.304E+01 0.923E+01 -.114E+02 0.351E+01 -.862E+01 0.108E+02 -.558E+00 -.656E+00 0.630E+00 0.116E-02 0.145E-02 -.469E-02
-.512E+02 0.753E+01 0.191E+02 0.558E+02 -.597E+01 -.202E+02 -.456E+01 -.148E+01 0.105E+01 -.392E-03 0.491E-02 0.136E-02
-.170E+02 0.319E+01 0.772E+01 0.170E+02 -.279E+01 -.708E+01 -.623E-01 -.453E+00 -.635E+00 0.159E-02 0.233E-02 0.205E-03
-.155E+02 -.407E+01 0.635E+00 0.145E+02 0.388E+01 -.842E+00 0.102E+01 0.165E+00 0.308E+00 -.322E-03 0.336E-02 0.246E-03
0.144E+01 0.170E+01 -.547E+01 -.232E+00 -.801E+00 0.561E+01 -.120E+01 -.938E+00 -.141E+00 0.159E-03 -.402E-03 -.160E-02
-.438E+01 -.705E+01 -.113E+01 0.513E+01 0.682E+01 0.127E+01 -.642E+00 0.316E+00 -.173E+00 -.824E-03 0.130E-02 -.118E-02
0.244E+02 -.668E+01 -.332E+02 -.262E+02 0.813E+01 0.369E+02 0.168E+01 -.139E+01 -.377E+01 0.977E-03 0.706E-02 -.189E-02
-.697E+01 -.120E+02 -.608E+01 0.651E+01 0.119E+02 0.521E+01 0.408E+00 0.109E+00 0.862E+00 0.798E-03 0.162E-02 0.228E-02
0.107E+02 0.530E+01 0.998E+01 -.914E+01 -.496E+01 -.935E+01 -.149E+01 -.235E+00 -.596E+00 0.977E-03 0.435E-02 0.721E-03
0.107E+02 -.635E+02 -.645E+02 -.131E+02 0.767E+02 0.797E+02 0.250E+01 -.131E+02 -.153E+02 -.247E-02 -.680E-02 -.197E-02
0.672E+01 0.250E+02 0.517E+02 -.449E+01 -.364E+02 -.674E+02 -.211E+01 0.114E+02 0.157E+02 0.249E-02 -.492E-02 0.448E-02
-.792E+01 -.485E+02 0.809E+02 0.106E+02 0.602E+02 -.964E+02 -.267E+01 -.119E+02 0.155E+02 -.325E-02 -.117E-01 -.386E-02
0.378E+02 0.337E+02 -.102E+03 -.388E+02 -.444E+02 0.119E+03 0.100E+01 0.107E+02 -.169E+02 0.410E-02 0.371E-02 0.826E-02
0.615E+02 -.438E+01 0.752E+02 -.747E+02 0.567E+01 -.909E+02 0.131E+02 -.121E+01 0.158E+02 0.503E-02 -.275E-02 0.530E-02
0.529E+02 0.175E+02 -.801E+02 -.654E+02 -.225E+02 0.956E+02 0.125E+02 0.496E+01 -.155E+02 0.166E-02 -.524E-02 0.545E-02
-.393E+01 -.707E+02 -.557E+02 0.143E+02 0.832E+02 0.691E+02 -.104E+02 -.125E+02 -.133E+02 -.123E-02 -.182E-02 0.397E-02
-.385E+02 -.640E+02 -.348E+02 0.534E+02 0.744E+02 0.478E+02 -.150E+02 -.105E+02 -.131E+02 -.148E-02 -.781E-03 0.154E-02
0.244E+02 -.221E+02 0.747E+02 -.289E+02 0.296E+02 -.874E+02 0.441E+01 -.759E+01 0.127E+02 0.185E-03 -.198E-02 0.377E-02
0.148E+01 0.973E+02 -.730E+02 0.185E+00 -.112E+03 0.905E+02 -.168E+01 0.144E+02 -.175E+02 -.151E-03 -.625E-02 -.929E-02
0.484E+02 0.338E+02 0.390E+02 -.593E+02 -.374E+02 -.512E+02 0.108E+02 0.368E+01 0.124E+02 -.203E-03 -.536E-03 -.510E-02
0.360E+02 -.140E+02 -.681E+02 -.457E+02 0.217E+02 0.832E+02 0.956E+01 -.771E+01 -.152E+02 -.159E-02 -.445E-02 -.730E-02
-.425E+02 -.554E+01 -.440E+02 0.544E+02 -.886E+00 0.600E+02 -.119E+02 0.643E+01 -.161E+02 -.212E-02 -.642E-02 -.309E-02
-.292E+02 -.383E+02 0.893E+02 0.409E+02 0.390E+02 -.105E+03 -.117E+02 -.643E+00 0.157E+02 -.580E-02 -.543E-02 -.544E-02
-.448E+01 -.256E+02 -.518E+02 0.610E+01 0.358E+02 0.650E+02 -.155E+01 -.102E+02 -.132E+02 0.961E-03 -.281E-02 0.243E-02
0.187E+02 0.661E+02 0.574E+02 -.149E+02 -.804E+02 -.754E+02 -.390E+01 0.143E+02 0.180E+02 0.464E-02 0.450E-02 0.979E-02
0.122E+02 -.402E+02 0.647E+02 -.137E+02 0.513E+02 -.791E+02 0.156E+01 -.111E+02 0.144E+02 0.223E-02 0.642E-02 0.300E-02
0.301E+02 0.198E+02 -.826E+02 -.304E+02 -.303E+02 0.969E+02 0.247E+00 0.106E+02 -.143E+02 0.335E-02 0.239E-02 0.529E-02
0.455E+02 -.462E+02 0.779E+02 -.593E+02 0.560E+02 -.955E+02 0.139E+02 -.977E+01 0.176E+02 0.374E-02 0.686E-02 0.756E-02
0.570E+02 0.276E+02 -.931E+02 -.710E+02 -.340E+02 0.112E+03 0.141E+02 0.640E+01 -.190E+02 0.575E-02 0.636E-02 0.867E-02
-.103E+03 0.409E+02 0.765E+02 0.120E+03 -.474E+02 -.946E+02 -.161E+02 0.652E+01 0.182E+02 0.372E-02 0.331E-02 0.799E-02
-.288E+02 -.153E+02 -.216E+02 0.312E+02 0.239E+02 0.315E+02 -.234E+01 -.870E+01 -.995E+01 0.145E-02 -.238E-03 -.206E-02
0.899E+01 0.529E+02 0.715E+02 -.813E+01 -.655E+02 -.883E+02 -.830E+00 0.125E+02 0.168E+02 0.124E-02 -.138E-03 -.997E-02
0.343E+02 -.178E+02 0.637E+02 -.489E+02 0.237E+02 -.769E+02 0.146E+02 -.583E+01 0.132E+02 0.435E-02 0.425E-03 -.141E-02
0.476E+02 0.229E+02 -.887E+02 -.527E+02 -.336E+02 0.105E+03 0.517E+01 0.108E+02 -.163E+02 0.178E-02 0.674E-02 -.438E-02
0.622E+02 -.205E+02 0.703E+02 -.749E+02 0.263E+02 -.845E+02 0.126E+02 -.585E+01 0.142E+02 0.167E-03 0.109E-02 -.821E-02
0.412E+02 0.411E+02 -.569E+02 -.523E+02 -.505E+02 0.692E+02 0.111E+02 0.942E+01 -.123E+02 0.157E-02 0.240E-02 -.957E-02
-.302E+02 -.165E+02 -.649E+02 0.432E+02 0.242E+02 0.794E+02 -.129E+02 -.774E+01 -.145E+02 0.309E-02 0.399E-03 -.287E-02
-.418E+02 0.274E+02 0.691E+02 0.545E+02 -.314E+02 -.856E+02 -.127E+02 0.401E+01 0.165E+02 -.115E-02 -.417E-02 -.756E-02
-.241E+02 -.452E+02 -.445E+02 0.300E+02 0.563E+02 0.597E+02 -.594E+01 -.110E+02 -.152E+02 0.312E-02 0.945E-02 0.389E-02
-.364E+01 0.640E+02 0.517E+02 0.112E+02 -.764E+02 -.689E+02 -.765E+01 0.124E+02 0.172E+02 0.146E-02 -.383E-03 0.166E-02
0.279E+02 -.111E+02 0.577E+02 -.370E+02 0.181E+02 -.713E+02 0.904E+01 -.700E+01 0.137E+02 -.972E-03 0.534E-02 0.337E-03
0.245E+02 0.248E+02 -.647E+02 -.263E+02 -.346E+02 0.779E+02 0.177E+01 0.980E+01 -.132E+02 -.654E-03 -.425E-02 0.685E-03
0.718E+02 -.295E+02 0.808E+02 -.870E+02 0.372E+02 -.100E+03 0.153E+02 -.781E+01 0.194E+02 0.536E-03 -.305E-02 0.134E-02
0.517E+02 0.358E+02 -.751E+02 -.630E+02 -.430E+02 0.899E+02 0.112E+02 0.723E+01 -.148E+02 0.948E-03 -.936E-03 0.102E-02
-.856E+02 0.149E+02 0.719E+02 0.997E+02 -.180E+02 -.872E+02 -.140E+02 0.311E+01 0.152E+02 0.423E-02 0.249E-02 0.205E-02
-.559E+02 -.303E+02 -.268E+02 0.656E+02 0.378E+02 0.388E+02 -.961E+01 -.744E+01 -.121E+02 0.251E-02 0.177E-02 -.332E-02
-.191E+02 0.636E+02 0.729E+02 0.285E+02 -.792E+02 -.923E+02 -.940E+01 0.157E+02 0.194E+02 -.114E-02 0.370E-02 -.267E-02
0.531E+02 -.145E+02 0.550E+02 -.677E+02 0.190E+02 -.652E+02 0.145E+02 -.441E+01 0.103E+02 0.118E-02 0.136E-02 0.128E-02
-.288E+02 0.190E+01 -.574E+02 0.370E+02 -.139E+02 0.720E+02 -.826E+01 0.119E+02 -.147E+02 -.209E-02 0.988E-05 -.199E-02
0.503E+02 -.544E+02 0.637E+02 -.647E+02 0.647E+02 -.791E+02 0.146E+02 -.104E+02 0.154E+02 -.301E-02 0.434E-03 -.159E-02
0.574E+02 0.401E+02 -.721E+02 -.710E+02 -.491E+02 0.882E+02 0.136E+02 0.895E+01 -.162E+02 -.217E-02 0.258E-02 -.180E-02
-.550E+02 0.630E+02 0.464E+02 0.674E+02 -.758E+02 -.581E+02 -.123E+02 0.129E+02 0.119E+02 0.452E-03 0.101E-01 -.170E-02
0.100E+02 -.714E+02 -.704E+02 -.110E+02 0.855E+02 0.891E+02 0.979E+00 -.142E+02 -.188E+02 0.285E-02 -.563E-02 0.851E-03
0.854E+01 0.384E+02 0.708E+02 -.122E+02 -.518E+02 -.869E+02 0.375E+01 0.134E+02 0.162E+02 0.763E-03 -.147E-02 0.277E-03
-.228E+02 -.480E+02 0.869E+02 0.295E+02 0.597E+02 -.103E+03 -.670E+01 -.117E+02 0.158E+02 0.412E-02 -.669E-02 0.919E-03
0.327E+01 0.518E+02 -.667E+02 -.469E+01 -.647E+02 0.833E+02 0.144E+01 0.128E+02 -.166E+02 -.198E-02 0.127E-02 0.366E-02
0.362E+02 -.233E+02 0.716E+02 -.477E+02 0.285E+02 -.854E+02 0.113E+02 -.516E+01 0.139E+02 -.123E-02 -.495E-02 0.305E-02
0.419E+02 -.591E+01 -.572E+02 -.537E+02 0.788E+01 0.722E+02 0.118E+02 -.198E+01 -.150E+02 0.333E-02 -.151E-02 0.571E-02
-.490E+02 -.356E+02 -.828E+02 0.637E+02 0.431E+02 0.992E+02 -.147E+02 -.753E+01 -.164E+02 -.522E-03 0.204E-02 0.164E-03
-.267E+02 0.168E+02 0.577E+02 0.402E+02 -.247E+02 -.724E+02 -.137E+02 0.796E+01 0.148E+02 -.245E-03 -.169E-02 0.184E-02
-.523E+01 -.563E+02 -.754E+02 0.737E+01 0.675E+02 0.905E+02 -.212E+01 -.113E+02 -.150E+02 -.408E-03 0.505E-03 0.585E-03
0.112E+02 -.383E+02 0.454E+02 -.100E+02 0.487E+02 -.582E+02 -.124E+01 -.104E+02 0.128E+02 -.769E-03 0.248E-02 0.217E-03
-.122E+02 0.991E+02 -.727E+02 0.142E+02 -.114E+03 0.890E+02 -.200E+01 0.148E+02 -.163E+02 0.190E-02 -.782E-02 -.545E-02
0.383E+02 0.540E+02 0.283E+02 -.487E+02 -.613E+02 -.410E+02 0.103E+02 0.737E+01 0.129E+02 0.177E-02 -.164E-02 -.142E-02
0.276E+02 -.253E+02 -.650E+02 -.338E+02 0.382E+02 0.780E+02 0.617E+01 -.129E+02 -.131E+02 0.584E-03 -.217E-02 -.656E-02
-.509E+02 -.697E+01 -.373E+02 0.646E+02 0.456E+00 0.540E+02 -.136E+02 0.656E+01 -.168E+02 0.478E-02 -.346E-02 -.621E-03
-.859E+01 -.448E+02 0.879E+02 0.178E+02 0.473E+02 -.101E+03 -.917E+01 -.237E+01 0.133E+02 0.164E-02 -.492E-02 -.227E-02
0.902E+01 -.231E+02 -.448E+02 -.124E+02 0.341E+02 0.571E+02 0.355E+01 -.110E+02 -.124E+02 0.398E-02 0.197E-03 0.621E-02
-.252E+02 0.251E+02 0.819E+02 0.328E+02 -.331E+02 -.973E+02 -.755E+01 0.799E+01 0.153E+02 -.347E-02 0.622E-03 0.625E-02
0.202E+02 -.506E+02 0.557E+02 -.260E+02 0.643E+02 -.732E+02 0.581E+01 -.137E+02 0.175E+02 0.108E-02 0.635E-02 0.506E-02
0.306E+02 0.458E+02 -.369E+02 -.353E+02 -.576E+02 0.508E+02 0.473E+01 0.117E+02 -.140E+02 -.349E-02 0.117E-02 0.283E-02
0.716E+02 -.331E+02 0.680E+02 -.859E+02 0.425E+02 -.826E+02 0.143E+02 -.940E+01 0.145E+02 -.427E-02 0.475E-02 0.641E-02
-.371E+02 -.245E+01 -.875E+02 0.507E+02 0.546E+01 0.106E+03 -.137E+02 -.296E+01 -.185E+02 -.297E-02 0.557E-03 -.606E-03
-.207E+02 0.275E+02 0.697E+02 0.349E+02 -.310E+02 -.894E+02 -.142E+02 0.357E+01 0.197E+02 0.155E-02 0.364E-02 0.388E-02
0.603E+02 -.113E+02 -.416E+02 -.722E+02 0.215E+02 0.506E+02 0.120E+02 -.102E+02 -.903E+01 -.554E-04 0.139E-02 -.444E-02
-.265E+02 0.534E+02 0.642E+02 0.312E+02 -.655E+02 -.805E+02 -.466E+01 0.122E+02 0.162E+02 -.116E-02 -.295E-02 -.635E-02
0.100E+02 -.418E+02 0.665E+02 -.101E+02 0.551E+02 -.821E+02 0.807E-01 -.133E+02 0.156E+02 -.861E-03 -.459E-03 -.480E-02
0.252E+02 0.444E+02 -.770E+02 -.328E+02 -.564E+02 0.940E+02 0.769E+01 0.120E+02 -.170E+02 -.181E-02 0.503E-02 -.161E-02
0.398E+02 -.204E+02 0.620E+02 -.525E+02 0.276E+02 -.763E+02 0.126E+02 -.731E+01 0.143E+02 -.270E-02 -.358E-03 -.642E-02
0.495E+02 0.464E+02 -.596E+02 -.622E+02 -.559E+02 0.735E+02 0.128E+02 0.951E+01 -.140E+02 -.235E-02 0.572E-03 -.826E-02
-.524E+02 -.167E+02 -.808E+02 0.653E+02 0.243E+02 0.965E+02 -.129E+02 -.771E+01 -.157E+02 0.527E-03 -.101E-02 0.205E-03
-.442E+02 0.457E+02 0.750E+02 0.586E+02 -.525E+02 -.932E+02 -.145E+02 0.681E+01 0.182E+02 0.225E-02 -.144E-02 -.434E-02
-.345E+02 -.184E+02 -.970E+02 0.422E+02 0.285E+02 0.116E+03 -.768E+01 -.101E+02 -.187E+02 0.476E-03 0.548E-02 0.491E-02
-.588E+01 0.482E+02 0.694E+02 0.767E+01 -.592E+02 -.851E+02 -.185E+01 0.111E+02 0.156E+02 -.267E-02 -.637E-03 -.545E-03
0.112E+02 -.312E+02 0.653E+02 -.126E+02 0.424E+02 -.800E+02 0.145E+01 -.112E+02 0.147E+02 0.107E-02 0.739E-03 0.306E-02
-.637E+00 0.388E+02 -.763E+02 -.797E-01 -.504E+02 0.930E+02 0.636E+00 0.118E+02 -.167E+02 -.155E-02 -.202E-02 -.253E-02
0.343E+02 -.410E+02 0.544E+02 -.476E+02 0.514E+02 -.685E+02 0.133E+02 -.103E+02 0.141E+02 -.254E-03 0.617E-03 -.633E-03
0.471E+02 0.322E+02 -.741E+02 -.615E+02 -.396E+02 0.898E+02 0.143E+02 0.743E+01 -.157E+02 0.395E-03 -.260E-02 -.928E-04
-.461E+02 -.244E+02 -.767E+02 0.612E+02 0.300E+02 0.942E+02 -.152E+02 -.568E+01 -.174E+02 -.282E-02 -.238E-02 -.344E-02
-.903E+01 0.381E+02 0.675E+02 0.215E+02 -.463E+02 -.827E+02 -.123E+02 0.817E+01 0.152E+02 -.275E-03 -.190E-02 -.112E-02
0.903E+01 -.430E+02 -.686E+02 -.837E+01 0.557E+02 0.858E+02 -.656E+00 -.126E+02 -.172E+02 -.253E-02 -.755E-03 -.505E-02
-.212E+02 0.387E+02 0.816E+02 0.243E+02 -.529E+02 -.100E+03 -.307E+01 0.142E+02 0.184E+02 -.104E-03 0.529E-02 0.243E-04
0.168E+02 -.487E+02 0.673E+02 -.204E+02 0.597E+02 -.836E+02 0.375E+01 -.110E+02 0.163E+02 -.165E-02 -.166E-02 -.138E-02
-.240E+02 0.469E+01 -.536E+02 0.295E+02 -.175E+02 0.704E+02 -.559E+01 0.128E+02 -.168E+02 0.244E-02 0.252E-02 0.123E-02
0.327E+02 -.476E+02 0.500E+02 -.441E+02 0.550E+02 -.626E+02 0.113E+02 -.752E+01 0.126E+02 0.137E-02 0.310E-02 0.196E-02
0.389E+02 0.210E+01 -.645E+02 -.510E+02 -.660E+01 0.794E+02 0.122E+02 0.451E+01 -.150E+02 -.197E-04 0.120E-02 -.377E-03
-.343E+02 -.355E+02 -.591E+02 0.473E+02 0.472E+02 0.713E+02 -.130E+02 -.117E+02 -.122E+02 -.695E-03 0.540E-02 0.283E-02
-.368E+01 0.444E+02 0.494E+02 0.144E+02 -.551E+02 -.613E+02 -.108E+02 0.106E+02 0.119E+02 0.214E-03 0.557E-02 0.186E-02
-.165E+02 -.576E+02 -.660E+02 0.175E+02 0.697E+02 0.824E+02 -.108E+01 -.121E+02 -.165E+02 -.187E-03 -.191E-02 -.306E-02
-.642E+02 0.383E+02 0.420E+02 0.733E+02 -.496E+02 -.560E+02 -.905E+01 0.112E+02 0.141E+02 -.161E-02 -.601E-02 0.193E-02
-.104E+02 -.535E+02 0.890E+02 0.118E+02 0.664E+02 -.106E+03 -.146E+01 -.130E+02 0.167E+02 -.190E-02 -.105E-01 -.351E-02
-.227E+01 0.555E+02 -.726E+02 -.387E+01 -.678E+02 0.892E+02 0.622E+01 0.123E+02 -.166E+02 -.187E-02 -.181E-02 0.572E-02
0.327E+02 -.334E+02 0.607E+02 -.446E+02 0.418E+02 -.733E+02 0.118E+02 -.846E+01 0.126E+02 -.399E-02 -.795E-02 0.188E-02
0.301E+02 0.388E+02 -.490E+02 -.417E+02 -.484E+02 0.622E+02 0.116E+02 0.971E+01 -.133E+02 -.506E-02 -.641E-02 0.552E-03
-.988E+02 -.407E+02 -.703E+02 0.115E+03 0.504E+02 0.850E+02 -.159E+02 -.966E+01 -.147E+02 0.147E-02 -.138E-02 0.449E-02
-.491E+02 0.708E+01 0.619E+02 0.626E+02 -.105E+02 -.773E+02 -.135E+02 0.338E+01 0.155E+02 -.117E-02 -.645E-03 0.808E-03
-.822E+01 -.498E+02 -.750E+02 0.849E+01 0.613E+02 0.896E+02 -.251E+00 -.115E+02 -.146E+02 0.261E-02 0.122E-02 0.406E-02
-.194E+02 -.280E+02 0.453E+02 0.223E+02 0.390E+02 -.586E+02 -.290E+01 -.111E+02 0.133E+02 -.758E-03 0.114E-03 0.387E-02
-.199E+02 0.930E+02 -.714E+02 0.224E+02 -.108E+03 0.883E+02 -.247E+01 0.146E+02 -.169E+02 -.362E-02 -.130E-01 -.857E-02
0.321E+02 0.198E+02 0.441E+02 -.439E+02 -.190E+02 -.575E+02 0.119E+02 -.809E+00 0.134E+02 -.156E-02 -.624E-02 -.311E-03
0.191E+02 -.140E+02 -.801E+02 -.277E+02 0.240E+02 0.957E+02 0.853E+01 -.999E+01 -.156E+02 0.915E-03 -.819E-02 -.207E-02
-.609E+02 -.201E+02 -.548E+02 0.744E+02 0.171E+02 0.729E+02 -.135E+02 0.309E+01 -.182E+02 -.152E-02 -.378E-02 -.475E-02
-.323E+02 -.381E+02 0.102E+03 0.435E+02 0.393E+02 -.118E+03 -.112E+02 -.122E+01 0.161E+02 0.354E-02 -.282E-02 -.120E-02
-.203E+02 -.339E+02 -.567E+02 0.233E+02 0.451E+02 0.722E+02 -.294E+01 -.113E+02 -.156E+02 -.430E-02 -.598E-02 0.191E-02
-.999E+01 0.487E+02 0.755E+02 0.760E+01 -.617E+02 -.912E+02 0.236E+01 0.131E+02 0.157E+02 -.187E-02 0.178E-02 0.775E-02
0.942E+01 -.345E+02 0.626E+02 -.136E+02 0.449E+02 -.772E+02 0.426E+01 -.103E+02 0.147E+02 -.392E-02 0.329E-02 0.344E-02
-.266E+02 0.391E+02 -.552E+02 0.287E+02 -.513E+02 0.697E+02 -.213E+01 0.122E+02 -.145E+02 0.216E-02 0.399E-02 0.457E-02
0.366E+02 -.176E+02 0.767E+02 -.497E+02 0.220E+02 -.924E+02 0.132E+02 -.444E+01 0.157E+02 0.102E-03 0.654E-02 0.600E-02
0.360E+02 0.138E+02 -.575E+02 -.495E+02 -.180E+02 0.735E+02 0.135E+02 0.422E+01 -.161E+02 -.466E-02 0.470E-02 0.549E-02
-.660E+02 0.216E+00 -.837E+02 0.817E+02 0.298E+01 0.101E+03 -.157E+02 -.320E+01 -.174E+02 -.306E-03 -.101E-02 0.326E-02
-.539E+02 0.292E+02 0.755E+02 0.690E+02 -.348E+02 -.935E+02 -.151E+02 0.556E+01 0.181E+02 -.507E-02 -.930E-03 0.318E-02
0.268E+02 -.270E+02 -.678E+02 -.366E+02 0.396E+02 0.812E+02 0.982E+01 -.126E+02 -.133E+02 -.553E-03 -.349E-02 -.901E-03
-.208E+02 0.489E+02 0.630E+02 0.230E+02 -.606E+02 -.794E+02 -.218E+01 0.118E+02 0.165E+02 -.613E-03 -.318E-02 -.804E-02
-.104E+02 -.423E+02 0.700E+02 0.107E+02 0.558E+02 -.867E+02 -.277E+00 -.135E+02 0.168E+02 -.236E-02 -.172E-02 -.267E-02
0.330E+02 0.302E+02 -.101E+03 -.421E+02 -.407E+02 0.119E+03 0.903E+01 0.105E+02 -.184E+02 0.487E-03 0.847E-02 -.381E-02
0.209E+02 -.454E+02 0.435E+02 -.305E+02 0.594E+02 -.535E+02 0.965E+01 -.140E+02 0.998E+01 0.359E-02 0.308E-02 -.566E-02
0.286E+02 0.378E+02 -.672E+02 -.406E+02 -.465E+02 0.805E+02 0.121E+02 0.873E+01 -.132E+02 -.161E-03 0.115E-02 -.551E-02
-.536E+02 -.189E+02 -.674E+02 0.663E+02 0.261E+02 0.820E+02 -.126E+02 -.725E+01 -.147E+02 -.346E-02 -.456E-02 -.337E-02
-.470E+02 0.383E+02 0.570E+02 0.595E+02 -.444E+02 -.713E+02 -.125E+02 0.612E+01 0.143E+02 -.127E-02 -.652E-02 -.338E-02
-.582E+02 -.350E+02 -.411E+02 0.677E+02 0.459E+02 0.551E+02 -.954E+01 -.108E+02 -.140E+02 -.298E-02 0.775E-02 0.315E-02
-.226E+02 0.346E+02 0.598E+02 0.238E+02 -.442E+02 -.735E+02 -.129E+01 0.972E+01 0.137E+02 0.868E-03 0.356E-02 0.513E-03
0.348E+02 -.183E+02 0.670E+02 -.490E+02 0.250E+02 -.828E+02 0.142E+02 -.675E+01 0.158E+02 -.119E-02 0.626E-02 0.105E-02
0.391E+02 0.112E+02 -.664E+02 -.542E+02 -.152E+02 0.811E+02 0.151E+02 0.392E+01 -.148E+02 0.136E-03 -.183E-02 -.936E-03
0.257E+02 -.329E+02 0.424E+02 -.354E+02 0.416E+02 -.535E+02 0.972E+01 -.869E+01 0.111E+02 -.550E-03 0.599E-03 -.149E-02
0.160E+02 0.467E+02 -.419E+02 -.255E+02 -.594E+02 0.505E+02 0.945E+01 0.127E+02 -.868E+01 -.155E-02 0.180E-02 -.222E-02
-.630E+02 -.104E+02 -.755E+02 0.770E+02 0.119E+02 0.931E+02 -.141E+02 -.154E+01 -.176E+02 0.231E-02 0.161E-02 -.863E-04
-.500E+02 0.207E+02 0.778E+02 0.641E+02 -.262E+02 -.943E+02 -.141E+02 0.554E+01 0.165E+02 -.321E-02 0.678E-03 -.185E-02
-.607E+01 -.514E+02 -.801E+02 0.492E+01 0.649E+02 0.975E+02 0.111E+01 -.136E+02 -.174E+02 -.698E-03 0.200E-02 -.278E-02
-.347E+02 0.618E+02 0.709E+02 0.434E+02 -.777E+02 -.892E+02 -.873E+01 0.157E+02 0.185E+02 0.154E-02 0.901E-02 -.105E-02
-.295E+01 -.602E+02 0.673E+02 0.989E+00 0.724E+02 -.849E+02 0.202E+01 -.122E+02 0.176E+02 0.113E-02 0.199E-02 0.711E-03
-.627E+01 0.140E+02 -.636E+02 0.772E+01 -.275E+02 0.810E+02 -.158E+01 0.135E+02 -.174E+02 -.977E-03 0.450E-02 -.102E-02
0.341E+02 -.101E+03 0.523E+02 -.439E+02 0.122E+03 -.612E+02 0.977E+01 -.207E+02 0.885E+01 0.493E-03 0.377E-02 0.290E-02
0.340E+02 0.179E+02 -.511E+02 -.445E+02 -.246E+02 0.624E+02 0.105E+02 0.668E+01 -.114E+02 0.347E-02 0.567E-02 0.266E-02
-.883E+02 0.553E+02 0.541E+02 0.104E+03 -.677E+02 -.673E+02 -.154E+02 0.124E+02 0.133E+02 -.941E-03 0.835E-02 0.103E-02
-.623E+01 -.355E+01 0.840E+01 0.457E+01 0.665E+01 -.695E+01 0.164E+01 -.316E+01 -.141E+01 0.725E-03 -.195E-02 0.244E-02
-.411E+01 -.585E+01 0.986E+01 0.767E+01 0.730E+01 -.863E+01 -.341E+01 -.140E+01 -.114E+01 -.213E-02 -.268E-02 -.310E-02
0.723E+01 0.621E+01 -.151E+02 -.884E+01 -.931E+01 0.137E+02 0.157E+01 0.311E+01 0.145E+01 0.177E-02 0.138E-02 0.160E-02
0.105E+01 0.969E+01 -.145E+02 -.246E+01 -.136E+02 0.134E+02 0.121E+01 0.383E+01 0.878E+00 0.376E-03 -.606E-03 0.348E-04
0.531E+00 0.109E+02 -.179E+02 -.810E+00 -.148E+02 0.174E+02 0.145E+00 0.393E+01 0.432E+00 0.653E-03 0.382E-02 0.236E-03
0.286E+00 0.904E-01 0.147E+02 0.337E+01 0.145E+01 -.135E+02 -.354E+01 -.143E+01 -.113E+01 0.183E-02 -.165E-02 -.738E-03
0.443E+01 -.511E+01 -.985E+01 -.337E+01 0.837E+01 0.881E+01 -.998E+00 -.325E+01 0.969E+00 -.312E-03 0.179E-02 0.540E-02
-.514E+01 -.736E+01 0.138E+02 0.831E+01 0.914E+01 -.125E+02 -.309E+01 -.168E+01 -.135E+01 -.167E-03 -.228E-02 -.256E-03
-.107E+02 0.413E+01 -.178E+02 0.998E+01 -.702E+01 0.171E+02 0.657E+00 0.276E+01 0.864E+00 0.331E-03 0.657E-02 -.557E-03
0.431E+01 0.392E+02 -.506E+01 -.466E+01 -.444E+02 0.658E+01 0.470E+00 0.512E+01 -.152E+01 0.298E-03 -.202E-03 0.427E-03
0.456E+02 -.485E+01 -.632E+01 -.509E+02 0.502E+01 0.775E+01 0.518E+01 -.348E+00 -.142E+01 -.968E-03 -.930E-03 -.768E-03
0.462E+01 -.442E+02 0.177E+01 -.462E+01 0.494E+02 -.288E+01 0.142E+00 -.520E+01 0.111E+01 0.513E-03 -.515E-04 0.498E-03
0.869E+01 -.394E+02 0.741E+01 -.925E+01 0.444E+02 -.923E+01 0.679E+00 -.493E+01 0.190E+01 0.558E-04 -.328E-03 0.138E-03
0.178E+02 -.356E+02 0.132E+02 -.191E+02 0.402E+02 -.155E+02 0.141E+01 -.460E+01 0.230E+01 -.143E-03 0.583E-03 -.103E-03
0.449E+02 -.584E+01 -.563E+01 -.501E+02 0.612E+01 0.733E+01 0.506E+01 -.408E+00 -.167E+01 0.493E-03 -.562E-03 -.549E-03
-.673E+01 0.406E+02 0.905E+01 0.722E+01 -.457E+02 -.107E+02 -.592E+00 0.504E+01 0.169E+01 0.360E-04 0.314E-03 0.153E-02
0.454E+02 -.146E+01 -.235E+01 -.508E+02 0.134E+01 0.346E+01 0.526E+01 -.180E-01 -.109E+01 0.967E-03 -.492E-03 -.291E-03
0.128E+02 -.357E+02 0.815E+01 -.137E+02 0.408E+02 -.102E+02 0.946E+00 -.504E+01 0.205E+01 0.150E-03 0.192E-02 -.444E-03
-.181E+02 -.208E+01 0.373E+02 0.212E+02 0.192E+01 -.418E+02 -.298E+01 0.100E+00 0.450E+01 0.675E-04 -.808E-03 0.493E-03
-.768E+00 0.132E+02 0.352E+02 0.731E+00 -.164E+02 -.399E+02 0.863E-01 0.301E+01 0.459E+01 -.546E-03 -.516E-03 -.833E-03
-.125E+02 0.453E+01 -.380E+02 0.155E+02 -.490E+01 0.426E+02 -.293E+01 0.295E+00 -.454E+01 0.133E-03 0.211E-03 -.623E-03
-.171E+02 -.427E+01 -.365E+02 0.205E+02 0.505E+01 0.412E+02 -.321E+01 -.782E+00 -.441E+01 -.209E-03 -.185E-03 -.253E-03
-.178E+02 -.117E+02 -.344E+02 0.212E+02 0.135E+02 0.385E+02 -.321E+01 -.181E+01 -.404E+01 0.243E-03 0.653E-03 0.373E-03
0.270E+01 0.164E+02 0.366E+02 -.305E+01 -.195E+02 -.413E+02 0.399E+00 0.301E+01 0.455E+01 0.324E-03 -.205E-04 0.466E-04
0.173E+02 0.596E+00 -.352E+02 -.206E+02 -.121E+01 0.398E+02 0.313E+01 0.676E+00 -.449E+01 -.315E-04 0.365E-03 0.145E-02
-.308E+01 0.125E+02 0.389E+02 0.360E+01 -.155E+02 -.434E+02 -.449E+00 0.295E+01 0.455E+01 0.121E-03 0.122E-03 0.880E-03
-.182E+02 -.588E+01 -.370E+02 0.214E+02 0.694E+01 0.413E+02 -.315E+01 -.109E+01 -.430E+01 0.164E-03 0.159E-02 0.237E-03
-----------------------------------------------------------------------------------------------
0.967E+00 0.117E+02 -.996E+01 0.281E-12 0.501E-12 0.327E-12 -.909E+00 -.118E+02 0.981E+01 -.267E-02 0.727E-02 0.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43495 1.29957 0.09436 -0.015853 0.036151 -0.030793
4.06616 1.02350 5.49739 0.064894 0.019495 -0.060468
1.11714 3.86283 1.84006 -0.017645 0.060165 0.024618
3.60263 3.48043 3.64203 0.013107 0.046668 -0.027040
1.65563 1.32047 7.42363 -0.033297 0.030231 -0.065884
3.90316 0.79596 13.00614 -0.057673 0.182420 0.022539
0.98580 3.89948 9.15274 0.107320 -0.014459 0.013958
3.42012 3.47259 11.04132 -0.006084 -0.063007 -0.131537
1.58856 6.33916 -0.04135 -0.103225 0.149789 0.107938
4.08647 6.03592 5.35482 -0.070432 -0.056367 0.023278
0.97497 8.73861 1.86890 0.104988 0.003236 -0.065561
3.46877 8.42012 3.55017 -0.109647 0.042933 -0.061367
1.39037 6.40925 7.26702 -0.013631 0.045932 -0.028310
4.00841 5.89795 12.81090 0.048877 -0.022503 0.050636
0.89187 8.76615 9.20215 0.015467 0.042375 0.119164
3.42120 8.30760 10.97475 0.016648 0.022675 -0.010233
1.37618 11.23093 0.06050 0.005219 -0.038385 -0.047441
4.07963 10.86906 5.42666 -0.071787 -0.056369 0.079636
0.80468 13.64840 1.98133 -0.045521 -0.088891 0.022977
3.42414 13.27382 3.63379 0.088090 0.089724 -0.022597
1.42340 11.29130 7.41775 0.116934 -0.043697 0.012158
4.01085 10.77070 12.80298 0.068156 -0.206911 -0.003590
1.14280 13.72256 9.35988 -0.023462 -0.022205 0.102821
3.64238 13.13893 11.03650 0.121513 0.010482 0.062749
6.41602 1.38446 0.10709 -0.111134 -0.030169 -0.070543
8.87837 1.05120 5.53011 -0.004093 0.028863 -0.016524
6.02702 3.96491 1.77117 -0.010013 -0.058877 0.063495
8.44417 3.50219 3.68993 -0.018659 -0.010114 -0.158362
6.48635 1.46451 7.37440 -0.007781 0.018967 -0.073161
8.76684 0.83428 12.94998 -0.071100 0.076218 -0.081045
5.87867 4.00927 9.13303 0.034823 0.028423 -0.013772
8.29271 3.54755 11.04531 -0.111062 -0.115737 -0.026633
6.41462 6.41885 14.57538 -0.022397 0.039960 0.004920
8.97716 5.91482 5.54430 -0.011226 -0.055300 0.022095
5.83244 8.78949 1.69537 0.002001 0.058310 0.149847
8.41320 8.34830 3.68754 -0.104609 0.047387 0.111559
6.44506 6.40670 7.20540 -0.009611 0.033351 -0.036125
8.94471 5.92260 12.88590 -0.061367 0.011665 0.098307
5.90338 8.76532 9.14949 0.038779 0.037696 -0.027985
8.32159 8.30414 11.01610 -0.006488 -0.055514 0.039598
6.43168 11.26852 -0.00454 0.011343 -0.055884 -0.049281
8.87552 10.81976 5.54478 -0.055030 -0.044929 -0.044986
5.81733 13.70967 1.88082 -0.067592 0.008589 0.023410
8.19153 13.30128 3.78414 0.125965 -0.081745 0.039709
6.46948 11.22242 7.36243 0.046719 0.008841 -0.040759
8.80560 10.73731 12.82700 -0.034429 -0.059345 -0.006045
5.99050 13.70059 9.17973 -0.040814 0.092145 -0.005284
8.45106 13.17225 11.02635 0.117758 -0.069892 0.066753
11.23204 1.36768 0.04628 0.009401 -0.025950 -0.028259
13.68171 0.92049 5.52336 0.047705 -0.029859 0.017620
10.93637 3.85757 1.83889 0.031033 0.053355 0.060359
13.37597 3.40742 3.69863 -0.083711 0.010655 -0.155032
11.34066 1.53785 7.37076 -0.061805 -0.016447 -0.096041
13.67506 0.87688 12.98944 -0.051238 0.089484 0.050847
10.79033 4.01915 9.21670 0.099631 0.027558 -0.075576
13.23920 3.57179 11.05397 -0.107410 -0.093005 -0.016467
11.38673 6.35214 0.02824 -0.074019 0.089846 0.059059
13.72093 5.86318 5.52478 -0.067726 -0.069886 0.014766
10.82090 8.83023 1.85259 0.120265 -0.137214 0.019731
13.24355 8.31756 3.69457 -0.169605 0.041564 0.110640
11.34277 6.42026 7.36085 -0.013476 0.111695 0.006660
13.83082 5.95714 12.89509 0.035208 -0.037669 0.021093
10.77589 8.83566 9.20040 0.073936 0.014386 -0.080353
13.19411 8.41421 11.10225 -0.086620 -0.049344 0.028536
11.13185 11.28652 -0.01144 0.011805 0.085590 -0.056447
13.72512 10.77005 5.57069 -0.080205 -0.053261 0.010793
10.52697 13.66315 1.83650 -0.013099 -0.024024 0.102289
12.97450 13.22849 3.75127 0.008175 -0.036549 0.000440
11.29863 11.25090 7.37926 0.106467 0.082854 -0.032228
13.74769 10.87564 12.82263 -0.061649 0.066537 -0.064158
10.90271 13.73393 9.16665 -0.052865 0.026680 -0.007978
13.40773 13.27057 11.03828 0.078308 0.106160 0.037692
1.06512 0.41137 1.40244 0.045971 0.111660 -0.109961
3.89335 1.98676 4.20345 0.112689 -0.008650 0.097462
1.34079 2.84327 0.59056 -0.010950 -0.139751 -0.014491
3.81497 4.48766 4.90671 -0.017149 0.009994 -0.057090
4.51337 3.75829 2.31959 -0.081869 0.081813 0.072215
2.07227 3.54897 3.11325 0.002658 -0.005404 0.047262
3.15183 1.47281 6.76451 0.045245 -0.047596 0.012508
1.77162 0.37102 8.76874 -0.055310 -0.026696 -0.130079
1.21134 2.78207 7.98832 -0.005302 -0.116249 0.060186
3.75765 4.35931 12.36342 -0.018668 -0.019041 -0.045871
4.43084 3.66264 9.76834 -0.054669 0.018104 0.153356
1.95701 3.86926 10.45159 -0.157240 0.014033 -0.126664
2.93092 0.88818 -0.39828 0.073441 0.001292 -0.103041
0.48325 1.11379 13.49623 0.050519 0.061172 0.122078
1.39771 5.32566 1.20953 0.074797 0.017551 -0.044802
3.88120 6.90818 3.98102 -0.035026 0.000869 0.036290
1.24343 7.79674 0.58040 0.031001 -0.056057 -0.036250
3.75702 9.36355 4.85836 -0.075800 0.010498 0.037972
4.25762 8.86405 2.18658 0.043279 0.087986 0.040366
1.88578 8.42344 3.17965 0.079906 -0.005826 0.028090
0.56083 5.97391 5.93017 0.064480 0.119413 0.035306
1.23427 5.31990 8.45045 -0.032305 -0.043533 -0.029610
3.74059 6.80330 11.49344 0.032871 0.015167 -0.003749
0.77265 7.77051 7.93431 -0.043800 0.005421 -0.042569
3.58482 9.26858 12.29264 0.024015 0.133187 -0.006681
4.37467 8.67933 9.69768 -0.067858 -0.010348 0.011441
1.90960 8.30839 10.38868 0.003086 -0.007246 -0.021340
3.10799 6.30522 14.10680 0.081629 -0.043837 -0.001264
0.64331 6.05329 13.39653 0.041268 0.004745 0.052270
1.31267 10.22992 1.33913 -0.031879 0.094009 -0.033432
3.92964 11.80018 4.08783 -0.079534 0.043032 -0.017688
0.83640 12.64610 0.70225 -0.074698 0.032338 0.008704
3.68035 14.26784 4.91614 -0.064594 -0.034956 -0.042514
4.23758 13.66972 2.28459 0.087121 -0.056978 0.003436
1.85250 13.28156 3.18975 -0.071600 0.021365 -0.032871
0.52026 10.95161 6.10142 0.117306 0.001909 -0.023080
1.38440 10.18460 8.60502 0.032094 0.087897 -0.087222
4.06034 11.61091 11.38648 -0.037585 0.097762 -0.003636
0.91877 12.67019 8.15035 -0.059220 -0.002994 -0.003368
3.96302 13.99819 12.39451 -0.027412 -0.119071 -0.074055
4.45657 13.67359 9.73370 0.134051 -0.058892 -0.058768
2.06830 13.20595 10.61032 -0.012155 0.012268 -0.135272
0.50196 10.72292 13.49578 0.162810 0.013992 0.174212
6.09582 0.51881 1.44059 -0.012779 -0.046917 -0.060940
8.57758 1.96696 4.21191 0.103396 -0.026645 0.108271
6.38423 2.94396 0.55643 -0.018436 0.011731 0.039186
8.67913 4.40992 5.01805 0.015092 -0.040310 -0.082903
9.42905 3.80096 2.43189 -0.157000 -0.009058 0.095670
6.95961 3.78300 3.09048 -0.014127 -0.008826 0.011704
8.01667 1.43552 6.85173 0.026337 -0.009752 -0.013376
5.59405 1.04474 6.07027 -0.145301 0.017117 0.052670
6.29476 0.47549 8.64849 0.023829 -0.096786 0.113731
6.20982 2.95104 7.94194 -0.073558 0.062469 0.089413
8.67396 4.40393 12.38094 0.010474 -0.071924 -0.035724
9.34388 3.62241 9.80022 -0.128330 0.047556 0.159752
6.90430 4.09778 10.38232 -0.096838 0.035878 -0.065815
7.89112 0.96072 -0.40210 0.093916 0.035758 -0.062472
5.39164 1.15920 13.57517 0.025410 0.055677 0.046016
6.15316 5.44939 1.13100 0.135575 0.022260 0.032275
8.88362 6.89686 4.26874 0.034009 -0.051051 -0.096005
5.98399 7.91392 0.31815 0.040508 -0.024090 0.030663
8.53205 9.34142 4.98248 0.002191 -0.064281 -0.066375
9.29323 8.82546 2.40342 0.005514 -0.001441 -0.073390
8.02996 6.23614 6.84649 -0.068584 0.046110 -0.107827
5.67003 6.14968 5.79416 0.031553 0.058583 0.014710
5.86963 5.44676 8.38049 0.078228 0.013603 0.001734
8.74571 6.83281 11.55343 0.007442 0.036416 -0.053985
6.16310 7.90092 7.79030 -0.006594 0.011936 0.024674
8.37818 9.24957 12.34291 0.027676 -0.012881 -0.076574
9.25544 8.74027 9.75850 -0.070788 -0.044997 -0.019857
6.81115 8.30108 10.41447 0.037267 -0.042999 -0.003846
7.97577 6.36104 14.12578 0.031918 -0.044707 -0.037944
5.56450 5.99926 13.26276 -0.033671 0.027027 -0.004296
6.32596 10.29524 1.29645 -0.006285 -0.001994 0.001162
8.57838 11.81030 4.29356 -0.063522 0.088802 -0.016329
6.07813 12.75959 0.57225 0.001208 -0.003526 0.075121
8.50850 14.26230 5.06028 -0.083362 0.077746 0.017833
9.04625 13.72876 2.47988 -0.002875 0.047810 0.017544
6.65124 13.32432 3.23763 -0.081142 0.051336 -0.016597
8.02193 11.16109 6.89032 -0.105750 -0.021344 0.063245
5.60892 10.84111 6.02716 0.102766 -0.055936 0.025757
6.20242 10.29250 8.67332 -0.005053 0.067280 -0.050731
8.70667 11.63007 11.46644 -0.003078 0.080399 -0.034222
6.13088 12.72933 7.88397 0.069350 0.042471 0.035446
8.73671 14.02469 12.38097 -0.053151 -0.028836 0.015183
9.40625 13.63348 9.79449 0.000344 -0.071240 -0.046611
6.92693 13.33322 10.46353 0.049463 0.016851 -0.089153
7.91741 11.28547 14.07271 -0.033301 0.017836 0.057932
5.50051 10.75653 13.48592 -0.073816 -0.046763 0.005135
10.90310 0.43312 1.33338 -0.063219 -0.052952 -0.087292
13.74757 1.93118 4.24072 0.031358 -0.097486 0.073063
11.11123 2.90709 0.53406 -0.101630 -0.045301 -0.065336
13.40221 4.35858 5.01651 0.081097 0.015891 -0.013241
14.34184 3.83877 2.45628 -0.073902 -0.059241 0.054166
11.87842 3.40532 3.07449 -0.013879 0.059669 -0.008379
12.86298 1.47158 6.82219 0.056900 0.002390 -0.057571
10.41353 1.20517 6.05823 -0.007401 -0.000769 0.122771
11.12940 0.52836 8.63916 0.024089 -0.044068 -0.015416
11.12982 3.02665 7.97628 -0.028784 -0.020296 0.001783
13.59905 4.42675 12.39189 0.033459 0.092470 -0.030495
14.22104 3.75593 9.76762 0.012544 -0.014709 0.013809
11.78291 4.03888 10.49297 -0.083591 0.009529 -0.022197
12.76513 1.05048 -0.39034 0.035526 0.065578 -0.123905
10.30073 1.14201 13.44329 0.085372 0.038122 0.029590
11.23867 5.36050 1.30686 0.054044 -0.058631 -0.004988
13.42746 6.80061 4.23116 -0.036733 0.090750 0.016981
11.00469 7.82253 0.59093 0.037954 0.046572 0.100499
13.53473 9.26906 4.98444 -0.018287 -0.008760 -0.072582
14.16971 8.63719 2.39541 0.035747 -0.015055 -0.042163
11.71861 8.47673 3.16098 0.032612 0.059913 -0.037612
12.89278 6.22268 6.89732 -0.017184 -0.007158 -0.060259
10.51332 6.03279 6.02713 0.033309 -0.012881 0.100963
10.83841 5.51635 8.60343 0.056253 0.017008 0.078942
13.56701 6.90970 11.60018 0.014583 0.104376 0.068831
11.06431 7.94487 7.86154 0.002699 -0.003539 0.033068
13.24076 9.38162 12.41313 -0.050536 0.013020 -0.038668
14.17430 8.92150 9.92060 0.009652 0.022095 -0.089682
11.70059 8.41427 10.46545 0.010843 -0.006994 0.012533
12.90673 6.33041 14.18296 0.124612 -0.031522 -0.044087
10.45311 5.99102 13.47531 -0.002784 -0.011712 -0.011010
11.19851 10.29163 1.27378 -0.055297 0.079115 -0.024188
13.38013 11.77137 4.34364 -0.057276 0.081043 -0.006154
10.46319 12.68235 0.54464 -0.049463 -0.076792 -0.026273
12.93506 14.29128 4.97469 -0.054004 -0.082443 -0.048299
14.04263 13.64142 2.60471 0.027134 0.033014 0.055073
11.53365 13.13861 3.00592 -0.049141 0.031744 -0.089645
12.83763 11.04783 6.90387 -0.120229 -0.025789 0.036045
10.41783 10.90145 6.05265 0.034260 0.019790 0.012857
11.01340 10.36586 8.70953 -0.036729 -0.021835 0.035120
13.80234 11.73269 11.39736 -0.008190 -0.097668 0.148361
11.05324 12.78864 7.85461 0.058728 0.013612 -0.001675
13.54910 14.05681 12.46402 -0.130709 -0.058686 -0.068052
14.39524 14.01659 9.98140 0.004916 -0.139309 -0.037563
11.91680 13.34631 10.38804 0.045820 0.039203 -0.003756
10.31605 10.69879 13.42338 0.091335 0.032128 0.125536
0.64258 0.51115 6.09693 -0.023786 -0.065457 0.046356
3.17596 1.75363 11.60646 0.152401 0.047259 0.092563
3.12218 6.74405 6.77060 -0.045428 0.012488 -0.028377
3.09453 11.64008 6.78179 -0.201337 -0.093931 -0.126215
2.99389 11.65030 14.06869 -0.133103 -0.019557 -0.044208
7.97868 1.83502 11.60519 0.114475 0.106640 0.103009
6.73453 7.98385 3.07866 0.065385 0.013733 -0.061519
12.99037 1.82710 11.56311 0.086186 0.099542 -0.055426
12.77326 11.77377 14.10339 -0.080267 -0.128188 0.099554
0.54687 14.18618 6.41316 0.120449 -0.040848 0.011527
2.11852 1.82943 11.90818 -0.121756 -0.174404 0.015592
3.08830 7.82264 6.53011 0.144587 -0.009620 -0.006066
2.94032 12.65552 6.37859 0.111252 0.110254 0.074850
2.67833 12.58767 13.57820 0.088464 0.009324 -0.008388
6.93872 1.92580 11.96089 -0.098910 -0.124441 0.031146
6.86981 6.94858 2.71677 -0.098742 0.013680 0.066836
11.91252 1.83109 11.79974 -0.065597 -0.135029 0.018442
12.56257 12.76389 13.68443 0.063799 0.104700 -0.038498
1.25584 0.49780 5.18675 0.111190 -0.060186 -0.048064
3.16859 1.14077 10.69866 0.048904 -0.124848 -0.109190
3.72411 6.67787 7.68748 0.053621 -0.071299 0.046882
3.73486 11.78349 7.65284 0.221505 0.000346 0.235503
3.64441 11.99657 0.15239 0.144830 -0.018701 0.087968
7.90865 1.22554 10.69983 0.047176 -0.157403 -0.195782
6.10487 7.87181 3.96483 -0.139251 0.059891 0.103885
13.08349 1.22105 10.65104 0.073216 0.004480 -0.017587
13.40983 11.97679 0.24816 0.011663 -0.028105 0.003241
-----------------------------------------------------------------------------------
total drift: 0.056172 -0.055868 -0.142138
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.3786841914 eV
energy without entropy= -1773.5828672596 energy(sigma->0) = -1773.44674521
d Force = 0.7334777E-01[ 0.523E-01, 0.944E-01] d Energy = 0.7342643E-01-0.787E-04
d Force = 0.3570429E+01[ 0.395E+01, 0.319E+01] d Ewald = 0.3570744E+01-0.315E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.073426 1 .order -0.073348 -0.094379 -0.052317
(g-gl).g = 0.287E+00 g.g = 0.287E+00 gl.gl = 0.244E+00
g(Force) = 0.287E+00 g(Stress)= 0.000E+00 ortho =-0.390E-03
gamma = 1.17776
trial = 0.32896
opt step = 0.73812 (harmonic = 0.73812) maximal distance =0.03423687
next E = -1773.411142 (d E = -0.10588)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.9954549E-01 (-0.7634530E+01)
number of electron 1151.9999833 magnetization
augmentation part 79.2530932 magnetization
free energy = -0.177327914451E+04 energy without entropy= -0.177348324671E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1464845E+00 (-0.1619715E+00)
number of electron 1151.9999833 magnetization
augmentation part 79.2687480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
0.8078
free energy = -0.177342562902E+04 energy without entropy= -0.177362896850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9017281E-02 (-0.3263518E-02)
number of electron 1151.9999833 magnetization
augmentation part 79.2628850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682 1.1682
free energy = -0.177341661174E+04 energy without entropy= -0.177362195448E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3806139E-02 (-0.2678128E-02)
number of electron 1151.9999833 magnetization
augmentation part 79.2538004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
2.1147 0.9693 0.4799
free energy = -0.177341280560E+04 energy without entropy= -0.177361498440E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1762909E-02 (-0.1791131E-02)
number of electron 1151.9999833 magnetization
augmentation part 79.2555797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
2.1518 0.8295 0.7643 0.4472
free energy = -0.177341104270E+04 energy without entropy= -0.177361615397E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2493164E-04 (-0.2871179E-03)
number of electron 1151.9999833 magnetization
augmentation part 79.2560165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0034
2.2174 0.7686 0.7686 0.8028 0.4594
free energy = -0.177341106763E+04 energy without entropy= -0.177361601741E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.8357575E-04 (-0.7030230E-04)
number of electron 1151.9999833 magnetization
augmentation part 79.2560748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
2.2915 1.1335 1.1335 0.4644 0.7629 0.7629
free energy = -0.177341098405E+04 energy without entropy= -0.177361567670E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.5204171E-04 (-0.1439186E-04)
number of electron 1151.9999833 magnetization
augmentation part 79.2568779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
2.4941 1.3452 1.3452 0.7916 0.7916 0.7925 0.4670
free energy = -0.177341093201E+04 energy without entropy= -0.177361588676E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1086750E-04 (-0.9947333E-05)
number of electron 1151.9999833 magnetization
augmentation part 79.2569958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
2.5352 1.6099 1.1283 0.8675 0.8675 0.4656 0.6568 0.6568
free energy = -0.177341092114E+04 energy without entropy= -0.177361599768E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.4391957E-05 (-0.5539389E-05)
number of electron 1151.9999833 magnetization
augmentation part 79.2569958 magnetization
free energy = -0.177341091675E+04 energy without entropy= -0.177361612216E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7721 2 -87.8107 3 -87.6333 4 -87.6383 5 -87.3705
6 -87.4460 7 -87.4966 8 -87.1818 9 -87.6178 10 -87.2826
11 -87.5986 12 -87.6985 13 -87.0281 14 -87.5719 15 -87.5006
16 -87.7019 17 -87.2608 18 -87.4104 19 -87.7674 20 -87.8447
21 -87.2425 22 -87.3465 23 -87.7606 24 -87.7731 25 -87.6519
26 -87.7324 27 -87.7215 28 -87.7328 29 -87.7240 30 -87.3309
31 -87.6262 32 -87.1492 33 -87.5958 34 -87.6057 35 -87.2685
36 -87.1877 37 -87.7458 38 -87.6265 39 -87.7866 40 -87.6651
41 -87.7672 42 -87.6749 43 -87.8239 44 -87.7398 45 -87.7881
46 -87.6490 47 -87.8766 48 -87.7733 49 -87.7198 50 -87.1095
51 -87.5846 52 -87.5113 53 -87.7002 54 -87.3773 55 -87.5006
56 -87.1825 57 -87.6123 58 -87.5250 59 -87.5569 60 -87.6246
61 -87.5974 62 -87.6153 63 -87.6919 64 -87.5941 65 -87.2039
66 -87.6438 67 -87.6370 68 -87.6435 69 -87.6612 70 -87.2955
71 -87.8449 72 -87.8142 73 -73.6287 74 -73.5783 75 -73.5828
76 -73.4906 77 -73.5378 78 -73.4815 79 -73.4916 80 -73.6262
81 -73.5022 82 -73.4858 83 -73.5102 84 -73.3180 85 -73.5421
86 -73.7010 87 -73.4652 88 -73.4649 89 -73.4636 90 -73.6602
91 -73.5194 92 -73.5749 93 -73.3299 94 -73.2961 95 -73.5076
96 -73.2554 97 -73.4998 98 -73.6288 99 -73.4643 100 -73.5442
101 -73.4714 102 -73.4460 103 -73.5488 104 -73.5227 105 -73.7941
106 -73.6022 107 -73.7839 108 -73.5393 109 -73.4242 110 -73.4895
111 -73.5452 112 -73.6510 113 -73.7411 114 -73.7542 115 -73.5032
116 -73.5754 117 -73.6184 118 -73.6035 119 -73.6171 120 -73.5515
121 -73.5900 122 -73.5165 123 -73.6700 124 -73.7321 125 -73.6012
126 -73.4680 127 -73.4458 128 -73.3252 129 -73.4616 130 -73.6466
131 -73.6154 132 -73.4241 133 -73.4362 134 -73.4884 135 -73.4992
136 -73.6927 137 -73.4809 138 -73.5826 139 -73.5140 140 -73.6476
141 -73.5195 142 -73.5878 143 -73.5962 144 -73.5342 145 -73.4746
146 -73.5321 147 -73.6152 148 -73.7738 149 -73.6224 150 -73.5323
151 -73.7037 152 -73.6023 153 -73.5844 154 -73.6449 155 -73.5989
156 -73.7332 157 -73.4940 158 -73.6739 159 -73.7982 160 -73.5752
161 -73.5140 162 -73.6169 163 -73.3242 164 -73.5699 165 -73.3971
166 -73.4741 167 -73.3923 168 -73.3769 169 -73.5667 170 -73.6786
171 -73.5291 172 -73.4748 173 -73.4531 174 -73.3748 175 -73.5388
176 -73.6578 177 -73.4818 178 -73.4549 179 -73.4517 180 -73.5310
181 -73.6043 182 -73.4441 183 -73.5283 184 -73.4999 185 -73.5385
186 -73.5443 187 -73.5786 188 -73.4658 189 -73.4391 190 -73.5250
191 -73.5171 192 -73.5183 193 -73.4755 194 -73.5742 195 -73.4932
196 -73.3191 197 -73.5752 198 -73.5784 199 -73.5100 200 -73.5881
201 -73.5468 202 -73.5922 203 -73.5864 204 -73.5921 205 -73.6843
206 -73.8132 207 -73.5307 208 -50.8691 209 -50.9261 210 -50.8796
211 -50.9160 212 -50.9570 213 -50.8820 214 -50.7941 215 -51.0087
216 -50.7837 217 -35.0621 218 -35.1596 219 -35.0348 220 -35.2053
221 -35.2037 222 -35.1166 223 -34.9832 224 -35.1616 225 -35.0426
226 -35.0799 227 -35.1091 228 -35.0341 229 -35.1982 230 -35.0855
231 -35.1035 232 -35.0100 233 -35.1231 234 -35.1048
E-fermi : 0.2700 XC(G=0): -8.4371 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2237 2.00000
2 -19.0717 2.00000
3 -19.0497 2.00000
4 -19.0217 2.00000
5 -18.9921 2.00000
6 -18.9740 2.00000
7 -18.9534 2.00000
8 -18.9022 2.00000
9 -18.8767 2.00000
10 -18.8615 2.00000
11 -18.8523 2.00000
12 -18.8400 2.00000
13 -18.8149 2.00000
14 -18.7912 2.00000
15 -18.7793 2.00000
16 -18.7414 2.00000
17 -18.7170 2.00000
18 -18.7087 2.00000
19 -18.7033 2.00000
20 -18.6867 2.00000
21 -18.6615 2.00000
22 -18.6366 2.00000
23 -18.6247 2.00000
24 -18.5873 2.00000
25 -18.5732 2.00000
26 -18.5689 2.00000
27 -18.5222 2.00000
28 -18.4856 2.00000
29 -18.4388 2.00000
30 -18.4295 2.00000
31 -18.4080 2.00000
32 -18.3621 2.00000
33 -18.3498 2.00000
34 -18.3302 2.00000
35 -18.3084 2.00000
36 -18.2540 2.00000
37 -18.2429 2.00000
38 -18.2242 2.00000
39 -18.1997 2.00000
40 -18.1288 2.00000
41 -18.1244 2.00000
42 -18.1053 2.00000
43 -18.0553 2.00000
44 -18.0200 2.00000
45 -17.9969 2.00000
46 -17.9755 2.00000
47 -17.9411 2.00000
48 -17.9083 2.00000
49 -17.8950 2.00000
50 -17.8828 2.00000
51 -17.8428 2.00000
52 -17.8387 2.00000
53 -17.8009 2.00000
54 -17.7812 2.00000
55 -17.7792 2.00000
56 -17.7600 2.00000
57 -17.7536 2.00000
58 -17.7426 2.00000
59 -17.7227 2.00000
60 -17.7018 2.00000
61 -17.6886 2.00000
62 -17.6626 2.00000
63 -17.6395 2.00000
64 -17.6296 2.00000
65 -17.6066 2.00000
66 -17.5920 2.00000
67 -17.5460 2.00000
68 -17.4931 2.00000
69 -17.4722 2.00000
70 -17.4568 2.00000
71 -17.4274 2.00000
72 -17.4084 2.00000
73 -17.4003 2.00000
74 -17.3737 2.00000
75 -17.3705 2.00000
76 -17.3586 2.00000
77 -17.3539 2.00000
78 -17.3443 2.00000
79 -17.3283 2.00000
80 -17.3234 2.00000
81 -17.3165 2.00000
82 -17.3031 2.00000
83 -17.2990 2.00000
84 -17.2948 2.00000
85 -17.2887 2.00000
86 -17.2853 2.00000
87 -17.2765 2.00000
88 -17.2732 2.00000
89 -17.2682 2.00000
90 -17.2646 2.00000
91 -17.2566 2.00000
92 -17.2497 2.00000
93 -17.2493 2.00000
94 -17.2387 2.00000
95 -17.2349 2.00000
96 -17.2327 2.00000
97 -17.2298 2.00000
98 -17.2238 2.00000
99 -17.2184 2.00000
100 -17.2115 2.00000
101 -17.2082 2.00000
102 -17.2038 2.00000
103 -17.2007 2.00000
104 -17.1998 2.00000
105 -17.1910 2.00000
106 -17.1831 2.00000
107 -17.1804 2.00000
108 -17.1733 2.00000
109 -17.1703 2.00000
110 -17.1665 2.00000
111 -17.1639 2.00000
112 -17.1630 2.00000
113 -17.1456 2.00000
114 -17.1435 2.00000
115 -17.1368 2.00000
116 -17.1311 2.00000
117 -17.1286 2.00000
118 -17.1280 2.00000
119 -17.1191 2.00000
120 -17.1136 2.00000
121 -17.1086 2.00000
122 -17.1044 2.00000
123 -17.1018 2.00000
124 -17.0946 2.00000
125 -17.0857 2.00000
126 -17.0830 2.00000
127 -17.0816 2.00000
128 -17.0721 2.00000
129 -17.0693 2.00000
130 -17.0519 2.00000
131 -17.0401 2.00000
132 -17.0377 2.00000
133 -16.9822 2.00000
134 -16.9625 2.00000
135 -16.9209 2.00000
136 -10.5179 2.00000
137 -10.4900 2.00000
138 -10.4781 2.00000
139 -10.4318 2.00000
140 -10.3778 2.00000
141 -10.3540 2.00000
142 -10.3409 2.00000
143 -10.3199 2.00000
144 -10.3011 2.00000
145 -9.1882 2.00000
146 -8.7424 2.00000
147 -8.7114 2.00000
148 -8.6850 2.00000
149 -8.6532 2.00000
150 -8.5629 2.00000
151 -8.5131 2.00000
152 -8.4070 2.00000
153 -8.3724 2.00000
154 -8.3300 2.00000
155 -8.3185 2.00000
156 -8.2821 2.00000
157 -8.2706 2.00000
158 -8.2030 2.00000
159 -8.1649 2.00000
160 -8.1566 2.00000
161 -8.1295 2.00000
162 -8.0896 2.00000
163 -8.0588 2.00000
164 -7.9452 2.00000
165 -7.9177 2.00000
166 -7.8697 2.00000
167 -7.8452 2.00000
168 -7.8363 2.00000
169 -7.8108 2.00000
170 -7.7189 2.00000
171 -7.7052 2.00000
172 -7.6608 2.00000
173 -7.5963 2.00000
174 -7.5412 2.00000
175 -7.4755 2.00000
176 -7.2547 2.00000
177 -7.2179 2.00000
178 -7.2144 2.00000
179 -7.1832 2.00000
180 -7.1302 2.00000
181 -7.1066 2.00000
182 -7.0850 2.00000
183 -7.0439 2.00000
184 -6.9560 2.00000
185 -6.9265 2.00000
186 -6.6632 2.00000
187 -6.6018 2.00000
188 -6.5963 2.00000
189 -6.5487 2.00000
190 -6.4939 2.00000
191 -6.4737 2.00000
192 -6.4548 2.00000
193 -6.4419 2.00000
194 -6.4086 2.00000
195 -6.3915 2.00000
196 -6.3549 2.00000
197 -6.2823 2.00000
198 -6.2564 2.00000
199 -6.2406 2.00000
200 -6.2025 2.00000
201 -6.1652 2.00000
202 -6.0923 2.00000
203 -6.0787 2.00000
204 -6.0568 2.00000
205 -6.0292 2.00000
206 -6.0071 2.00000
207 -5.9646 2.00000
208 -5.9317 2.00000
209 -5.9094 2.00000
210 -5.8791 2.00000
211 -5.7953 2.00000
212 -5.7594 2.00000
213 -5.7074 2.00000
214 -5.7010 2.00000
215 -5.6598 2.00000
216 -5.6172 2.00000
217 -5.4867 2.00000
218 -5.4516 2.00000
219 -5.4308 2.00000
220 -5.3827 2.00000
221 -5.3710 2.00000
222 -5.3599 2.00000
223 -5.3535 2.00000
224 -5.3332 2.00000
225 -5.3247 2.00000
226 -5.3053 2.00000
227 -5.2906 2.00000
228 -5.2754 2.00000
229 -5.2694 2.00000
230 -5.2600 2.00000
231 -5.2349 2.00000
232 -5.2258 2.00000
233 -5.2187 2.00000
234 -5.2044 2.00000
235 -5.1987 2.00000
236 -5.1973 2.00000
237 -5.1822 2.00000
238 -5.1792 2.00000
239 -5.1638 2.00000
240 -5.1477 2.00000
241 -5.1336 2.00000
242 -5.1277 2.00000
243 -5.1204 2.00000
244 -5.1182 2.00000
245 -5.1113 2.00000
246 -5.1024 2.00000
247 -5.0933 2.00000
248 -5.0880 2.00000
249 -5.0785 2.00000
250 -5.0754 2.00000
251 -5.0620 2.00000
252 -5.0504 2.00000
253 -5.0449 2.00000
254 -5.0346 2.00000
255 -5.0313 2.00000
256 -5.0257 2.00000
257 -5.0165 2.00000
258 -5.0035 2.00000
259 -4.9961 2.00000
260 -4.9774 2.00000
261 -4.9727 2.00000
262 -4.9694 2.00000
263 -4.9600 2.00000
264 -4.9463 2.00000
265 -4.9379 2.00000
266 -4.9311 2.00000
267 -4.9216 2.00000
268 -4.9161 2.00000
269 -4.9057 2.00000
270 -4.8862 2.00000
271 -4.8831 2.00000
272 -4.8750 2.00000
273 -4.8608 2.00000
274 -4.8406 2.00000
275 -4.8328 2.00000
276 -4.8117 2.00000
277 -4.7925 2.00000
278 -4.7642 2.00000
279 -4.7348 2.00000
280 -3.7509 2.00000
281 -3.6718 2.00000
282 -3.6335 2.00000
283 -3.6235 2.00000
284 -3.5914 2.00000
285 -3.5484 2.00000
286 -3.5078 2.00000
287 -3.4840 2.00000
288 -3.4689 2.00000
289 -3.4561 2.00000
290 -3.4112 2.00000
291 -3.3995 2.00000
292 -3.3631 2.00000
293 -3.3556 2.00000
294 -3.3310 2.00000
295 -3.2995 2.00000
296 -3.2922 2.00000
297 -3.2325 2.00000
298 -3.0542 2.00000
299 -3.0437 2.00000
300 -3.0268 2.00000
301 -3.0086 2.00000
302 -2.9926 2.00000
303 -2.9831 2.00000
304 -2.9704 2.00000
305 -2.9401 2.00000
306 -2.9335 2.00000
307 -2.9210 2.00000
308 -2.9143 2.00000
309 -2.9072 2.00000
310 -2.8988 2.00000
311 -2.8950 2.00000
312 -2.8831 2.00000
313 -2.8709 2.00000
314 -2.8607 2.00000
315 -2.8461 2.00000
316 -2.8419 2.00000
317 -2.8164 2.00000
318 -2.8071 2.00000
319 -2.7910 2.00000
320 -2.7891 2.00000
321 -2.7639 2.00000
322 -2.7413 2.00000
323 -2.7359 2.00000
324 -2.7292 2.00000
325 -2.7038 2.00000
326 -2.6975 2.00000
327 -2.6796 2.00000
328 -2.6576 2.00000
329 -2.6493 2.00000
330 -2.6283 2.00000
331 -2.6224 2.00000
332 -2.6075 2.00000
333 -2.5997 2.00000
334 -2.5834 2.00000
335 -2.5691 2.00000
336 -2.5630 2.00000
337 -2.5478 2.00000
338 -2.5393 2.00000
339 -2.5179 2.00000
340 -2.5113 2.00000
341 -2.5042 2.00000
342 -2.4979 2.00000
343 -2.4804 2.00000
344 -2.4755 2.00000
345 -2.4645 2.00000
346 -2.4562 2.00000
347 -2.4433 2.00000
348 -2.4370 2.00000
349 -2.4324 2.00000
350 -2.4095 2.00000
351 -2.3949 2.00000
352 -2.3885 2.00000
353 -2.3834 2.00000
354 -2.3761 2.00000
355 -2.3561 2.00000
356 -2.3426 2.00000
357 -2.3311 2.00000
358 -2.3303 2.00000
359 -2.3192 2.00000
360 -2.3094 2.00000
361 -2.2919 2.00000
362 -2.2854 2.00000
363 -2.2707 2.00000
364 -2.2545 2.00000
365 -2.2437 2.00000
366 -2.2326 2.00000
367 -2.2185 2.00000
368 -2.2058 2.00000
369 -2.1755 2.00000
370 -2.1635 2.00000
371 -2.1480 2.00000
372 -2.1356 2.00000
373 -2.1282 2.00000
374 -2.1123 2.00000
375 -2.1086 2.00000
376 -2.0989 2.00000
377 -2.0885 2.00000
378 -2.0800 2.00000
379 -2.0755 2.00000
380 -2.0639 2.00000
381 -2.0496 2.00000
382 -2.0403 2.00000
383 -2.0360 2.00000
384 -2.0297 2.00000
385 -2.0192 2.00000
386 -1.9985 2.00000
387 -1.9970 2.00000
388 -1.9886 2.00000
389 -1.9780 2.00000
390 -1.9731 2.00000
391 -1.9553 2.00000
392 -1.9436 2.00000
393 -1.9380 2.00000
394 -1.9260 2.00000
395 -1.9174 2.00000
396 -1.8971 2.00000
397 -1.8924 2.00000
398 -1.8848 2.00000
399 -1.8693 2.00000
400 -1.8627 2.00000
401 -1.8590 2.00000
402 -1.8540 2.00000
403 -1.8410 2.00000
404 -1.8306 2.00000
405 -1.8253 2.00000
406 -1.8219 2.00000
407 -1.8108 2.00000
408 -1.7970 2.00000
409 -1.7838 2.00000
410 -1.7746 2.00000
411 -1.7683 2.00000
412 -1.7630 2.00000
413 -1.7563 2.00000
414 -1.7366 2.00000
415 -1.7287 2.00000
416 -1.7148 2.00000
417 -1.6996 2.00000
418 -1.6957 2.00000
419 -1.6830 2.00000
420 -1.6797 2.00000
421 -1.6728 2.00000
422 -1.6658 2.00000
423 -1.6471 2.00000
424 -1.6431 2.00000
425 -1.6371 2.00000
426 -1.6276 2.00000
427 -1.6113 2.00000
428 -1.6003 2.00000
429 -1.5995 2.00000
430 -1.5906 2.00000
431 -1.5727 2.00000
432 -1.5684 2.00000
433 -1.5656 2.00000
434 -1.5616 2.00000
435 -1.5533 2.00000
436 -1.5360 2.00000
437 -1.5176 2.00000
438 -1.5077 2.00000
439 -1.4961 2.00000
440 -1.4853 2.00000
441 -1.4710 2.00000
442 -1.4650 2.00000
443 -1.4579 2.00000
444 -1.4306 2.00000
445 -1.4109 2.00000
446 -1.4067 2.00000
447 -1.3975 2.00000
448 -1.3818 2.00000
449 -1.3775 2.00000
450 -1.3670 2.00000
451 -1.3600 2.00000
452 -1.3569 2.00000
453 -1.3437 2.00000
454 -1.3312 2.00000
455 -1.3232 2.00000
456 -1.3114 2.00000
457 -1.2955 2.00000
458 -1.2896 2.00000
459 -1.2840 2.00000
460 -1.2695 2.00000
461 -1.2603 2.00000
462 -1.2494 2.00000
463 -1.2314 2.00000
464 -1.2198 2.00000
465 -1.2182 2.00000
466 -1.2098 2.00000
467 -1.2005 2.00000
468 -1.1864 2.00000
469 -1.1779 2.00000
470 -1.1586 2.00000
471 -1.1410 2.00000
472 -1.1262 2.00000
473 -1.1148 2.00000
474 -1.1102 2.00000
475 -1.0915 2.00000
476 -1.0792 2.00000
477 -1.0695 2.00000
478 -1.0554 2.00000
479 -1.0427 2.00000
480 -1.0188 2.00000
481 -1.0127 2.00000
482 -1.0060 2.00000
483 -0.9802 2.00000
484 -0.9677 2.00000
485 -0.9627 2.00000
486 -0.9391 2.00000
487 -0.9358 2.00000
488 -0.9191 2.00000
489 -0.9092 2.00000
490 -0.9050 2.00000
491 -0.8830 2.00000
492 -0.8792 2.00000
493 -0.8727 2.00000
494 -0.8651 2.00000
495 -0.8583 2.00000
496 -0.8395 2.00000
497 -0.8348 2.00000
498 -0.8213 2.00000
499 -0.8116 2.00000
500 -0.8007 2.00000
501 -0.7926 2.00000
502 -0.7832 2.00000
503 -0.7763 2.00000
504 -0.7640 2.00000
505 -0.7440 2.00000
506 -0.7329 2.00000
507 -0.7294 2.00000
508 -0.7241 2.00000
509 -0.7108 2.00000
510 -0.7049 2.00000
511 -0.6938 2.00000
512 -0.6905 2.00000
513 -0.6803 2.00000
514 -0.6770 2.00000
515 -0.6647 2.00000
516 -0.6567 2.00000
517 -0.6420 2.00000
518 -0.6220 2.00000
519 -0.6172 2.00000
520 -0.6070 2.00000
521 -0.5954 2.00000
522 -0.5883 2.00000
523 -0.5812 2.00000
524 -0.5700 2.00000
525 -0.5601 2.00000
526 -0.5577 2.00000
527 -0.5375 2.00000
528 -0.5223 2.00000
529 -0.5170 2.00000
530 -0.5114 2.00000
531 -0.4975 2.00000
532 -0.4835 2.00000
533 -0.4742 2.00000
534 -0.4464 2.00001
535 -0.4388 2.00001
536 -0.4305 2.00001
537 -0.4212 2.00001
538 -0.4103 2.00002
539 -0.4067 2.00002
540 -0.3952 2.00003
541 -0.3829 2.00004
542 -0.3698 2.00006
543 -0.3550 2.00009
544 -0.3456 2.00012
545 -0.3227 2.00023
546 -0.3147 2.00028
547 -0.3109 2.00031
548 -0.3028 2.00039
549 -0.2973 2.00045
550 -0.2895 2.00055
551 -0.2692 2.00092
552 -0.2590 2.00118
553 -0.2408 2.00181
554 -0.2348 2.00208
555 -0.2257 2.00255
556 -0.2036 2.00410
557 -0.1973 2.00466
558 -0.1742 2.00734
559 -0.1534 2.01077
560 -0.1298 2.01604
561 -0.1141 2.02050
562 -0.0969 2.02626
563 -0.0883 2.02951
564 -0.0765 2.03429
565 -0.0553 2.04370
566 -0.0476 2.04725
567 -0.0266 2.05680
568 0.0003 2.06694
569 0.0115 2.06963
570 0.0682 2.05213
571 0.0709 2.04935
572 0.0808 2.03714
573 0.1190 1.95541
574 0.1272 1.92944
575 0.1597 1.79415
576 0.1712 1.73343
577 5.6880 0.00000
578 6.6888 0.00000
579 6.7154 0.00000
580 6.7226 0.00000
581 6.7528 0.00000
582 6.8239 0.00000
583 6.8786 0.00000
584 7.3301 0.00000
585 7.4013 0.00000
586 7.4216 0.00000
587 7.4527 0.00000
588 7.4648 0.00000
589 7.4863 0.00000
590 7.5158 0.00000
591 7.5190 0.00000
592 7.5332 0.00000
593 7.5621 0.00000
594 7.6044 0.00000
595 7.6369 0.00000
596 7.8923 0.00000
597 7.9314 0.00000
598 7.9789 0.00000
599 8.0042 0.00000
600 8.0346 0.00000
601 8.0650 0.00000
602 8.0681 0.00000
603 8.1297 0.00000
604 8.1415 0.00000
605 8.1681 0.00000
606 8.2003 0.00000
607 8.2208 0.00000
608 8.2595 0.00000
609 8.2900 0.00000
610 8.3233 0.00000
611 8.3320 0.00000
612 8.3885 0.00000
613 8.3960 0.00000
614 8.4352 0.00000
615 8.4430 0.00000
616 8.4663 0.00000
617 8.4992 0.00000
618 8.5131 0.00000
619 8.5498 0.00000
620 8.5756 0.00000
621 8.5993 0.00000
622 8.6251 0.00000
623 8.6271 0.00000
624 8.6510 0.00000
625 8.6861 0.00000
626 8.7039 0.00000
627 8.7314 0.00000
628 8.7415 0.00000
629 8.7573 0.00000
630 8.7686 0.00000
631 8.7769 0.00000
632 8.8087 0.00000
633 8.8426 0.00000
634 8.8814 0.00000
635 8.8879 0.00000
636 8.9084 0.00000
637 8.9407 0.00000
638 8.9452 0.00000
639 8.9703 0.00000
640 8.9834 0.00000
641 9.0111 0.00000
642 9.0179 0.00000
643 9.0560 0.00000
644 9.0594 0.00000
645 9.0773 0.00000
646 9.0855 0.00000
647 9.0978 0.00000
648 9.1100 0.00000
649 9.1405 0.00000
650 9.1507 0.00000
651 9.1785 0.00000
652 9.1898 0.00000
653 9.2054 0.00000
654 9.2291 0.00000
655 9.2370 0.00000
656 9.2469 0.00000
657 9.2721 0.00000
658 9.2885 0.00000
659 9.3014 0.00000
660 9.3180 0.00000
661 9.3328 0.00000
662 9.3335 0.00000
663 9.3442 0.00000
664 9.3726 0.00000
665 9.3831 0.00000
666 9.3936 0.00000
667 9.4031 0.00000
668 9.4343 0.00000
669 9.4422 0.00000
670 9.4562 0.00000
671 9.4650 0.00000
672 9.4871 0.00000
673 9.5006 0.00000
674 9.5189 0.00000
675 9.5253 0.00000
676 9.5406 0.00000
677 9.5523 0.00000
678 9.5593 0.00000
679 9.5904 0.00000
680 9.5959 0.00000
681 9.5995 0.00000
682 9.6155 0.00000
683 9.6297 0.00000
684 9.6412 0.00000
685 9.6559 0.00000
686 9.6729 0.00000
687 9.6859 0.00000
688 9.7052 0.00000
689 9.7124 0.00000
690 9.7293 0.00000
691 9.7404 0.00000
692 9.7503 0.00000
693 9.7596 0.00000
694 9.7739 0.00000
695 9.7881 0.00000
696 9.7968 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.906 26.380 0.000 -0.001 -0.001 0.000 -0.003 -0.002
26.380 36.815 0.000 -0.002 -0.002 0.000 -0.004 -0.003
0.000 0.000 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.001 -0.002 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.001 -0.002 0.000 -0.000 4.236 0.000 -0.000 7.897
0.000 0.000 7.898 -0.001 0.000 14.736 -0.001 0.001
-0.003 -0.004 -0.001 7.898 -0.000 -0.001 14.737 -0.001
-0.002 -0.003 0.000 -0.000 7.897 0.001 -0.001 14.735
total augmentation occupancy for first ion, spin component: 1
13.101 -6.925 0.125 0.202 0.183 -0.049 -0.080 -0.073
-6.925 3.792 -0.083 -0.117 -0.114 0.030 0.045 0.043
0.125 -0.083 5.984 0.019 -0.256 -1.967 -0.003 0.099
0.202 -0.117 0.019 6.417 -0.123 -0.003 -2.143 0.043
0.183 -0.114 -0.256 -0.123 5.693 0.099 0.043 -1.856
-0.049 0.030 -1.967 -0.003 0.099 0.667 0.001 -0.038
-0.080 0.045 -0.003 -2.143 0.043 0.001 0.735 -0.016
-0.073 0.043 0.099 0.043 -1.856 -0.038 -0.016 0.624
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13843.88297-13511.85888-11126.56160 162.92519 351.24978 160.21032
Hartree 9378.82238 9500.99274 10039.73539 75.05035 168.95912 65.92255
E(xc) -5307.80112 -5307.06778 -5304.37903 0.12455 0.34116 0.17574
Local -12360.87722-12772.72780-15485.15702 -233.13900 -495.90073 -211.45677
n-local -1146.76389 -1149.43421 -1058.17405 2.97243 3.31029 1.57756
augment 587.57814 586.35450 566.41460 -0.56676 -1.69165 -0.98135
Kinetic 21249.60570 21203.14905 20835.96120 -6.81185 -40.13959 -21.78299
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.6729682 -21.9463712 -103.5145182 0.5549219 -13.8716199 -6.3349330
in kB -7.3601336 -11.0085582 -51.9241011 0.2783554 -6.9581679 -3.1776770
external PRESSURE = -23.4309310 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+01 -.159E+02 0.114E+02 -.604E+00 0.159E+02 -.106E+02 -.401E+00 0.500E-01 -.929E+00 -.992E-04 -.733E-02 -.713E-03
0.704E+01 -.678E+01 -.609E+01 -.775E+01 0.810E+01 0.638E+01 0.787E+00 -.116E+01 -.244E+00 0.166E-03 -.438E-02 0.209E-02
0.599E+01 0.117E+01 0.405E+01 -.560E+01 -.732E+00 -.368E+01 -.437E+00 -.236E+00 -.277E+00 -.588E-03 -.512E-02 0.164E-02
0.108E+02 -.550E+01 -.116E+02 -.114E+02 0.519E+01 0.113E+02 0.491E+00 0.357E+00 0.312E+00 0.246E-02 -.170E-02 0.525E-02
0.443E+02 -.353E+01 0.392E+02 -.459E+02 0.180E+01 -.418E+02 0.161E+01 0.180E+01 0.250E+01 0.147E-02 -.353E-02 0.138E-02
0.663E+01 -.534E+02 0.401E+02 -.890E+01 0.554E+02 -.434E+02 0.235E+01 -.167E+01 0.337E+01 -.221E-02 -.354E-02 -.206E-02
0.311E+01 0.145E+02 0.951E+01 -.241E+01 -.131E+02 -.853E+01 -.679E+00 -.113E+01 -.113E+01 0.385E-02 -.159E-02 -.124E-02
-.131E+02 0.529E+02 -.213E+02 0.112E+02 -.567E+02 0.225E+02 0.195E+01 0.385E+01 -.131E+01 -.151E-02 -.508E-02 -.490E-02
-.167E+01 0.795E+01 0.160E+01 0.908E+00 -.768E+01 -.159E+01 0.636E+00 -.202E+00 0.806E-01 0.187E-03 0.432E-03 0.103E-02
0.558E+02 0.835E+01 -.502E+02 -.571E+02 -.618E+01 0.524E+02 0.115E+01 -.241E+01 -.217E+01 0.205E-02 0.366E-02 0.377E-02
0.119E+02 0.259E+01 0.269E+01 -.111E+02 -.213E+01 -.270E+01 -.767E+00 -.227E+00 -.215E+00 0.195E-02 0.717E-02 0.466E-02
0.104E+02 -.884E+01 -.676E+01 -.109E+02 0.743E+01 0.599E+01 0.467E+00 0.144E+01 0.767E+00 0.383E-02 0.485E-02 0.657E-02
-.645E+02 0.419E+01 0.277E+02 0.677E+02 -.402E+01 -.279E+02 -.321E+01 -.188E+00 0.642E-01 0.391E-02 0.159E-02 0.901E-03
0.100E+02 0.128E+02 -.206E+01 -.953E+01 -.133E+02 0.158E+01 -.378E+00 0.459E+00 0.554E+00 0.123E-02 -.164E-02 -.568E-02
-.467E+01 0.607E+01 0.192E+01 0.483E+01 -.579E+01 -.264E+01 -.220E+00 -.186E+00 0.908E+00 0.342E-02 0.434E-02 -.663E-02
0.116E+02 -.762E+01 -.395E+01 -.119E+02 0.631E+01 0.366E+01 0.285E+00 0.136E+01 0.506E+00 0.179E-02 0.352E-02 -.652E-02
-.451E+02 0.124E+02 0.228E+02 0.492E+02 -.116E+02 -.239E+02 -.410E+01 -.949E+00 0.115E+01 0.116E-02 0.605E-02 0.406E-03
0.433E+02 0.431E+01 -.416E+02 -.456E+02 -.170E+01 0.443E+02 0.220E+01 -.270E+01 -.261E+01 0.812E-03 0.210E-02 0.147E-02
-.647E+01 0.381E+01 -.112E+02 0.527E+01 -.335E+01 0.998E+01 0.117E+01 -.554E+00 0.118E+01 0.119E-03 -.868E-03 0.108E-02
0.258E+02 -.233E+00 -.100E+02 -.242E+02 -.749E+00 0.841E+01 -.139E+01 0.107E+01 0.161E+01 0.128E-02 -.401E-02 0.143E-02
-.475E+02 0.763E+01 0.255E+02 0.521E+02 -.695E+01 -.267E+02 -.451E+01 -.825E+00 0.129E+01 0.409E-02 0.888E-03 -.169E-02
0.475E+02 0.548E+01 -.419E+02 -.492E+02 -.257E+01 0.440E+02 0.173E+01 -.319E+01 -.210E+01 -.854E-04 0.616E-02 -.468E-03
-.388E-01 -.755E+01 0.275E+01 -.684E+00 0.786E+01 -.365E+01 0.608E+00 -.386E+00 0.125E+01 0.163E-02 -.779E-03 -.800E-03
0.892E+01 -.460E+01 -.286E+01 -.830E+01 0.340E+01 0.254E+01 -.375E+00 0.118E+01 0.405E+00 -.129E-02 0.928E-03 -.239E-02
0.839E+01 -.207E+02 0.161E+02 -.735E+01 0.200E+02 -.152E+02 -.106E+01 0.794E+00 -.102E+01 0.220E-02 -.600E-02 0.183E-02
-.143E+02 -.248E+00 0.332E+01 0.132E+02 0.655E+00 -.225E+01 0.112E+01 -.465E+00 -.929E+00 -.149E-02 -.187E-02 -.160E-02
0.182E+01 -.893E+00 0.110E+02 -.221E+01 0.340E+00 -.107E+02 0.324E+00 0.642E+00 -.424E+00 0.346E-02 -.318E-02 0.400E-02
-.120E+01 0.266E+01 0.382E+01 0.130E+01 -.246E+01 -.397E+01 -.203E+00 -.202E+00 0.344E-01 0.277E-04 -.195E-02 0.224E-02
0.137E+02 -.882E+01 -.771E+01 -.123E+02 0.916E+01 0.771E+01 -.143E+01 -.325E+00 -.937E-01 -.827E-03 -.164E-02 -.110E-02
0.175E+01 -.518E+02 0.532E+02 -.441E+01 0.535E+02 -.554E+02 0.249E+01 -.160E+01 0.201E+01 0.437E-03 -.308E-02 0.199E-02
0.106E+02 0.105E+02 -.420E+01 -.103E+02 -.103E+02 0.509E+01 -.249E+00 -.666E-02 -.947E+00 -.148E-02 0.115E-03 -.291E-02
-.449E+01 0.578E+02 -.274E+02 0.319E+01 -.620E+02 0.282E+02 0.119E+01 0.410E+01 -.931E+00 -.165E-02 -.380E-02 -.252E-02
-.909E+01 0.410E+01 -.405E+01 0.822E+01 -.402E+01 0.319E+01 0.906E+00 -.843E-03 0.798E+00 0.625E-03 0.148E-02 0.268E-02
0.101E+02 0.669E+01 -.402E+01 -.840E+01 -.625E+01 0.275E+01 -.159E+01 -.383E+00 0.130E+01 -.414E-02 0.537E-03 0.121E-02
-.225E+02 0.748E+01 -.371E+02 0.249E+02 -.963E+01 0.403E+02 -.233E+01 0.218E+01 -.311E+01 -.340E-03 0.498E-02 0.579E-02
0.477E+02 -.119E+02 0.259E+02 -.518E+02 0.998E+01 -.274E+02 0.402E+01 0.195E+01 0.159E+01 -.254E-02 0.470E-02 0.533E-02
-.551E+01 0.794E+01 -.136E+01 0.417E+01 -.826E+01 0.111E+01 0.140E+01 0.316E+00 0.174E+00 -.127E-02 0.194E-02 -.189E-02
-.869E+01 0.137E+02 -.806E+01 0.846E+01 -.142E+02 0.778E+01 0.187E+00 0.455E+00 0.316E+00 -.261E-03 -.257E-02 -.773E-03
0.135E+02 0.295E+01 0.115E+01 -.130E+02 -.269E+01 -.855E+00 -.417E+00 -.135E+00 -.209E+00 -.217E-02 0.233E-02 -.694E-02
0.139E+01 0.527E+01 -.165E+01 -.115E+01 -.558E+01 0.163E+01 -.234E+00 0.247E+00 0.274E+00 -.269E-02 0.315E-02 -.416E-02
0.592E+01 -.519E+01 -.594E+01 -.574E+01 0.358E+01 0.567E+01 -.501E-01 0.152E+01 0.104E+00 -.522E-03 0.483E-02 0.231E-02
-.579E+01 0.360E+01 0.873E+01 0.530E+01 -.393E+01 -.852E+01 0.549E+00 0.244E+00 -.150E+00 -.355E-02 0.111E-02 -.160E-02
-.289E+01 0.710E+01 0.436E+01 0.162E+01 -.562E+01 -.398E+01 0.121E+01 -.123E+01 -.404E+00 0.128E-04 -.171E-02 0.220E-02
0.133E+02 0.285E+01 -.113E+02 -.114E+02 -.287E+01 0.102E+02 -.180E+01 0.188E-01 0.104E+01 -.170E-03 -.244E-02 -.902E-03
0.879E+01 0.192E+01 0.711E+00 -.819E+01 -.189E+01 -.102E+01 -.533E+00 0.843E-01 0.298E+00 -.297E-02 -.857E-03 -.451E-02
-.688E+01 0.468E+01 0.696E+00 0.706E+01 -.515E+01 -.542E+00 -.168E+00 0.279E+00 -.163E+00 -.204E-02 0.540E-02 0.115E-02
-.155E+01 -.989E+01 -.249E+01 0.121E+01 0.102E+02 0.210E+01 0.214E+00 -.148E+00 0.441E+00 -.303E-02 -.183E-02 -.207E-02
0.414E+00 -.103E+02 0.460E+01 0.525E+00 0.101E+02 -.363E+01 -.717E+00 0.273E-02 -.996E+00 0.252E-03 0.180E-02 -.690E-03
-.872E+00 -.143E+02 0.131E+02 0.181E+01 0.145E+02 -.124E+02 -.811E+00 -.285E+00 -.681E+00 -.213E-03 -.524E-02 0.296E-02
-.616E+02 -.204E+01 -.236E+02 0.654E+02 0.104E+01 0.251E+02 -.384E+01 0.998E+00 -.157E+01 0.106E-02 -.366E-02 0.805E-03
-.332E+01 -.507E+01 0.973E+01 0.369E+01 0.478E+01 -.929E+01 -.259E+00 0.470E+00 -.361E+00 -.191E-02 -.574E-02 0.165E-02
-.162E+02 0.394E+00 0.913E+00 0.156E+02 -.121E+01 -.528E+00 0.387E+00 0.734E+00 -.534E+00 -.296E-02 -.390E-02 0.187E-02
-.802E+00 -.328E+01 -.910E+01 0.268E+01 0.365E+01 0.875E+01 -.190E+01 -.239E+00 0.259E+00 0.227E-03 -.297E-02 -.754E-03
-.352E+01 -.598E+02 0.431E+02 0.120E+01 0.609E+02 -.454E+02 0.224E+01 -.109E+01 0.220E+01 -.263E-03 -.246E-02 0.254E-02
-.196E+01 0.153E+02 -.635E+01 0.196E+01 -.149E+02 0.736E+01 0.378E-01 -.332E+00 -.109E+01 -.170E-02 -.319E-02 -.195E-02
-.206E+02 0.550E+02 -.268E+02 0.188E+02 -.586E+02 0.273E+02 0.160E+01 0.365E+01 -.348E+00 0.237E-02 -.413E-02 -.604E-03
-.819E+01 0.621E+01 -.137E+01 0.779E+01 -.595E+01 0.128E+01 0.360E+00 -.155E+00 0.190E+00 -.211E-02 -.209E-02 0.284E-02
-.125E+02 0.953E+01 -.297E+01 0.139E+02 -.989E+01 0.212E+01 -.145E+01 0.258E+00 0.909E+00 0.107E-02 0.405E-03 0.242E-02
-.375E+00 0.284E+01 0.813E+01 0.455E+00 -.234E+01 -.780E+01 0.153E+00 -.636E+00 -.339E+00 -.232E-02 0.523E-02 0.414E-02
-.119E+02 -.204E+01 0.404E+01 0.112E+02 0.149E+01 -.417E+01 0.494E+00 0.512E+00 0.289E+00 0.166E-04 0.513E-02 0.466E-02
-.237E+02 -.463E+01 -.855E+01 0.221E+02 0.349E+01 0.786E+01 0.163E+01 0.124E+01 0.650E+00 -.177E-02 0.142E-02 -.298E-02
-.504E+01 0.954E+01 -.149E+01 0.528E+01 -.995E+01 0.163E+01 -.136E+00 0.358E+00 -.144E+00 -.352E-03 -.397E-02 -.291E-02
-.326E+01 0.439E+01 -.157E+01 0.357E+01 -.370E+01 0.193E+01 -.196E+00 -.682E+00 -.359E+00 -.168E-02 0.311E-02 -.505E-02
-.296E+01 0.951E+01 -.119E+02 0.348E+01 -.887E+01 0.112E+02 -.564E+00 -.717E+00 0.812E+00 0.180E-02 0.354E-02 -.417E-02
-.526E+02 0.633E+01 0.190E+02 0.569E+02 -.486E+01 -.200E+02 -.405E+01 -.149E+01 0.109E+01 0.465E-03 0.718E-02 0.295E-02
-.169E+02 0.313E+01 0.824E+01 0.169E+02 -.272E+01 -.753E+01 -.141E+00 -.522E+00 -.741E+00 0.230E-02 0.324E-02 -.629E-03
-.149E+02 -.419E+01 0.167E+01 0.140E+02 0.404E+01 -.171E+01 0.919E+00 0.102E+00 0.130E+00 -.102E-02 0.172E-02 0.701E-03
0.179E+01 0.199E+01 -.503E+01 -.525E+00 -.103E+01 0.526E+01 -.133E+01 -.956E+00 -.235E+00 0.307E-03 -.158E-02 -.119E-02
-.528E+01 -.767E+01 -.178E+01 0.590E+01 0.735E+01 0.183E+01 -.477E+00 0.530E+00 -.261E-02 -.101E-02 0.199E-02 -.323E-02
0.245E+02 -.689E+01 -.338E+02 -.261E+02 0.832E+01 0.373E+02 0.145E+01 -.156E+01 -.346E+01 0.197E-02 0.786E-02 0.119E-02
-.638E+01 -.122E+02 -.640E+01 0.597E+01 0.121E+02 0.548E+01 0.256E+00 0.133E+00 0.918E+00 -.101E-03 -.548E-03 -.111E-03
0.107E+02 0.694E+01 0.981E+01 -.909E+01 -.632E+01 -.922E+01 -.149E+01 -.669E+00 -.457E+00 0.176E-02 0.521E-03 -.215E-02
0.101E+02 -.621E+02 -.639E+02 -.124E+02 0.750E+02 0.789E+02 0.231E+01 -.128E+02 -.151E+02 -.124E-02 -.835E-02 0.577E-03
0.498E+01 0.251E+02 0.514E+02 -.227E+01 -.363E+02 -.671E+02 -.259E+01 0.112E+02 0.158E+02 0.228E-02 -.759E-02 0.416E-02
-.835E+01 -.485E+02 0.808E+02 0.111E+02 0.603E+02 -.964E+02 -.280E+01 -.119E+02 0.156E+02 -.245E-02 -.126E-01 -.172E-02
0.376E+02 0.328E+02 -.102E+03 -.386E+02 -.431E+02 0.119E+03 0.102E+01 0.104E+02 -.168E+02 0.444E-02 0.341E-02 0.750E-02
0.615E+02 -.556E+01 0.759E+02 -.748E+02 0.702E+01 -.919E+02 0.133E+02 -.134E+01 0.160E+02 0.514E-02 -.428E-02 0.611E-02
0.537E+02 0.182E+02 -.803E+02 -.663E+02 -.232E+02 0.959E+02 0.126E+02 0.498E+01 -.156E+02 0.135E-02 -.582E-02 0.474E-02
-.376E+01 -.717E+02 -.551E+02 0.141E+02 0.844E+02 0.681E+02 -.102E+02 -.128E+02 -.131E+02 0.202E-03 -.512E-02 0.325E-02
-.395E+02 -.637E+02 -.340E+02 0.548E+02 0.740E+02 0.468E+02 -.154E+02 -.103E+02 -.129E+02 0.844E-03 -.382E-02 0.549E-03
0.243E+02 -.220E+02 0.741E+02 -.287E+02 0.295E+02 -.869E+02 0.440E+01 -.765E+01 0.128E+02 0.293E-02 -.301E-02 0.316E-02
0.228E+01 0.973E+02 -.725E+02 -.877E+00 -.112E+03 0.900E+02 -.142E+01 0.145E+02 -.175E+02 -.118E-02 -.874E-02 -.101E-01
0.487E+02 0.329E+02 0.381E+02 -.596E+02 -.362E+02 -.501E+02 0.108E+02 0.327E+01 0.122E+02 -.264E-02 -.290E-02 -.480E-02
0.349E+02 -.149E+02 -.680E+02 -.442E+02 0.229E+02 0.832E+02 0.929E+01 -.799E+01 -.152E+02 0.185E-02 -.677E-02 -.691E-02
-.423E+02 -.543E+01 -.438E+02 0.542E+02 -.792E+00 0.598E+02 -.119E+02 0.624E+01 -.161E+02 -.110E-02 -.817E-02 -.273E-02
-.303E+02 -.384E+02 0.893E+02 0.422E+02 0.393E+02 -.105E+03 -.118E+02 -.765E+00 0.157E+02 0.107E-02 -.620E-02 -.631E-03
-.413E+01 -.256E+02 -.519E+02 0.570E+01 0.357E+02 0.651E+02 -.150E+01 -.102E+02 -.132E+02 0.585E-03 -.270E-02 0.434E-02
0.195E+02 0.660E+02 0.582E+02 -.158E+02 -.802E+02 -.762E+02 -.373E+01 0.142E+02 0.180E+02 0.432E-02 0.659E-02 0.964E-02
0.113E+02 -.401E+02 0.649E+02 -.127E+02 0.512E+02 -.794E+02 0.148E+01 -.112E+02 0.144E+02 0.203E-02 0.823E-02 0.523E-02
0.302E+02 0.200E+02 -.824E+02 -.305E+02 -.308E+02 0.967E+02 0.139E+00 0.107E+02 -.144E+02 0.337E-02 0.667E-02 0.585E-02
0.453E+02 -.467E+02 0.779E+02 -.591E+02 0.567E+02 -.953E+02 0.138E+02 -.991E+01 0.175E+02 0.240E-02 0.927E-02 0.998E-02
0.569E+02 0.269E+02 -.930E+02 -.709E+02 -.332E+02 0.112E+03 0.141E+02 0.623E+01 -.190E+02 0.553E-02 0.885E-02 0.973E-02
-.104E+03 0.396E+02 0.770E+02 0.121E+03 -.456E+02 -.951E+02 -.162E+02 0.616E+01 0.182E+02 0.450E-02 0.418E-02 0.575E-02
-.285E+02 -.130E+02 -.217E+02 0.304E+02 0.209E+02 0.315E+02 -.198E+01 -.827E+01 -.967E+01 0.524E-02 -.616E-03 -.175E-02
0.925E+01 0.525E+02 0.714E+02 -.845E+01 -.648E+02 -.880E+02 -.775E+00 0.124E+02 0.166E+02 0.133E-02 0.460E-03 -.112E-01
0.347E+02 -.177E+02 0.623E+02 -.497E+02 0.234E+02 -.753E+02 0.150E+02 -.567E+01 0.130E+02 0.696E-02 0.378E-02 -.445E-02
0.475E+02 0.231E+02 -.881E+02 -.525E+02 -.340E+02 0.104E+03 0.502E+01 0.109E+02 -.162E+02 0.137E-02 0.947E-02 -.483E-02
0.616E+02 -.201E+02 0.709E+02 -.740E+02 0.259E+02 -.850E+02 0.125E+02 -.580E+01 0.141E+02 0.990E-03 0.470E-02 -.115E-01
0.410E+02 0.410E+02 -.566E+02 -.522E+02 -.503E+02 0.690E+02 0.112E+02 0.928E+01 -.124E+02 0.357E-02 0.498E-02 -.111E-01
-.299E+02 -.164E+02 -.654E+02 0.430E+02 0.240E+02 0.800E+02 -.130E+02 -.762E+01 -.146E+02 0.202E-02 0.933E-03 -.153E-02
-.418E+02 0.270E+02 0.691E+02 0.544E+02 -.309E+02 -.856E+02 -.127E+02 0.384E+01 0.166E+02 0.266E-03 -.386E-02 -.467E-02
-.243E+02 -.446E+02 -.450E+02 0.301E+02 0.555E+02 0.603E+02 -.593E+01 -.110E+02 -.153E+02 0.322E-02 0.112E-01 0.511E-02
-.325E+01 0.635E+02 0.517E+02 0.108E+02 -.758E+02 -.688E+02 -.764E+01 0.124E+02 0.171E+02 0.153E-02 -.449E-03 0.395E-02
0.279E+02 -.116E+02 0.574E+02 -.373E+02 0.185E+02 -.709E+02 0.928E+01 -.680E+01 0.135E+02 0.111E-02 0.383E-02 0.215E-02
0.259E+02 0.251E+02 -.641E+02 -.279E+02 -.351E+02 0.771E+02 0.195E+01 0.979E+01 -.131E+02 0.337E-03 -.873E-02 0.829E-03
0.721E+02 -.300E+02 0.810E+02 -.873E+02 0.380E+02 -.100E+03 0.152E+02 -.805E+01 0.192E+02 0.120E-03 -.487E-02 0.329E-02
0.517E+02 0.357E+02 -.743E+02 -.631E+02 -.429E+02 0.889E+02 0.113E+02 0.727E+01 -.146E+02 0.199E-02 -.303E-02 0.243E-02
-.860E+02 0.137E+02 0.723E+02 0.100E+03 -.166E+02 -.877E+02 -.141E+02 0.289E+01 0.153E+02 0.625E-02 0.372E-02 0.683E-03
-.562E+02 -.304E+02 -.260E+02 0.658E+02 0.379E+02 0.377E+02 -.955E+01 -.735E+01 -.119E+02 0.519E-02 0.591E-02 -.722E-02
-.187E+02 0.631E+02 0.722E+02 0.280E+02 -.788E+02 -.915E+02 -.929E+01 0.158E+02 0.193E+02 -.151E-02 0.561E-02 -.393E-02
0.547E+02 -.139E+02 0.547E+02 -.698E+02 0.180E+02 -.649E+02 0.151E+02 -.414E+01 0.102E+02 0.459E-02 -.760E-03 -.207E-02
-.287E+02 0.266E+01 -.578E+02 0.370E+02 -.149E+02 0.724E+02 -.834E+01 0.120E+02 -.147E+02 -.261E-02 -.480E-03 -.191E-02
0.504E+02 -.546E+02 0.635E+02 -.647E+02 0.649E+02 -.789E+02 0.145E+02 -.104E+02 0.154E+02 -.378E-02 -.142E-02 -.297E-02
0.576E+02 0.404E+02 -.716E+02 -.715E+02 -.494E+02 0.875E+02 0.138E+02 0.898E+01 -.161E+02 0.530E-03 0.145E-02 -.332E-02
-.561E+02 0.636E+02 0.463E+02 0.685E+02 -.769E+02 -.580E+02 -.121E+02 0.133E+02 0.118E+02 0.184E-02 0.118E-01 0.468E-03
0.102E+02 -.688E+02 -.703E+02 -.112E+02 0.824E+02 0.890E+02 0.985E+00 -.139E+02 -.186E+02 0.239E-02 -.774E-02 0.382E-02
0.713E+01 0.379E+02 0.719E+02 -.104E+02 -.511E+02 -.883E+02 0.338E+01 0.133E+02 0.164E+02 -.987E-04 -.350E-02 -.822E-03
-.216E+02 -.483E+02 0.868E+02 0.279E+02 0.600E+02 -.103E+03 -.635E+01 -.117E+02 0.160E+02 0.437E-02 -.850E-02 0.337E-02
0.431E+01 0.521E+02 -.658E+02 -.581E+01 -.651E+02 0.822E+02 0.148E+01 0.128E+02 -.166E+02 -.325E-02 -.985E-03 0.736E-03
0.368E+02 -.245E+02 0.718E+02 -.482E+02 0.300E+02 -.856E+02 0.113E+02 -.556E+01 0.139E+02 -.780E-03 -.691E-02 0.374E-02
0.419E+02 -.439E+01 -.579E+02 -.536E+02 0.581E+01 0.731E+02 0.118E+02 -.144E+01 -.151E+02 0.405E-02 -.262E-02 0.599E-02
-.488E+02 -.381E+02 -.821E+02 0.634E+02 0.462E+02 0.982E+02 -.146E+02 -.809E+01 -.162E+02 -.190E-02 -.188E-02 -.257E-02
-.254E+02 0.183E+02 0.566E+02 0.387E+02 -.267E+02 -.710E+02 -.136E+02 0.852E+01 0.145E+02 -.238E-03 -.431E-02 0.148E-03
-.631E+01 -.566E+02 -.763E+02 0.896E+01 0.677E+02 0.914E+02 -.264E+01 -.112E+02 -.150E+02 -.289E-02 -.273E-02 -.158E-02
0.137E+02 -.379E+02 0.456E+02 -.130E+02 0.483E+02 -.585E+02 -.744E+00 -.103E+02 0.130E+02 -.158E-02 0.353E-03 -.150E-02
-.119E+02 0.986E+02 -.735E+02 0.137E+02 -.113E+03 0.900E+02 -.182E+01 0.148E+02 -.164E+02 0.213E-03 -.748E-02 -.192E-02
0.385E+02 0.534E+02 0.276E+02 -.490E+02 -.605E+02 -.402E+02 0.103E+02 0.719E+01 0.128E+02 -.374E-02 -.418E-02 -.315E-02
0.275E+02 -.255E+02 -.646E+02 -.334E+02 0.386E+02 0.775E+02 0.588E+01 -.131E+02 -.129E+02 -.290E-02 -.289E-02 -.671E-02
-.510E+02 -.798E+01 -.375E+02 0.645E+02 0.193E+01 0.543E+02 -.135E+02 0.609E+01 -.169E+02 0.415E-02 -.569E-02 0.274E-02
-.708E+01 -.439E+02 0.889E+02 0.159E+02 0.462E+02 -.102E+03 -.898E+01 -.228E+01 0.134E+02 -.134E-02 -.706E-02 -.191E-02
0.791E+01 -.218E+02 -.466E+02 -.111E+02 0.324E+02 0.593E+02 0.333E+01 -.108E+02 -.125E+02 0.328E-02 -.126E-02 0.849E-02
-.257E+02 0.250E+02 0.820E+02 0.337E+02 -.330E+02 -.973E+02 -.795E+01 0.790E+01 0.152E+02 -.472E-02 0.237E-02 0.533E-02
0.213E+02 -.511E+02 0.553E+02 -.272E+02 0.648E+02 -.726E+02 0.596E+01 -.136E+02 0.175E+02 0.468E-03 0.818E-02 0.670E-02
0.299E+02 0.456E+02 -.366E+02 -.344E+02 -.575E+02 0.505E+02 0.445E+01 0.118E+02 -.140E+02 -.523E-02 0.550E-02 0.349E-02
0.722E+02 -.328E+02 0.683E+02 -.866E+02 0.420E+02 -.829E+02 0.144E+02 -.927E+01 0.145E+02 -.356E-02 0.730E-02 0.824E-02
-.360E+02 -.233E+01 -.878E+02 0.494E+02 0.523E+01 0.106E+03 -.136E+02 -.281E+01 -.186E+02 -.624E-02 0.304E-02 -.230E-02
-.212E+02 0.273E+02 0.697E+02 0.355E+02 -.307E+02 -.895E+02 -.142E+02 0.345E+01 0.198E+02 0.113E-02 0.478E-02 0.344E-02
0.608E+02 -.104E+02 -.416E+02 -.728E+02 0.203E+02 0.507E+02 0.120E+02 -.997E+01 -.905E+01 -.171E-02 0.224E-02 -.548E-02
-.265E+02 0.538E+02 0.639E+02 0.311E+02 -.660E+02 -.801E+02 -.460E+01 0.122E+02 0.162E+02 -.303E-02 -.335E-03 -.527E-02
0.934E+01 -.417E+02 0.663E+02 -.902E+01 0.551E+02 -.819E+02 -.338E+00 -.134E+02 0.156E+02 -.243E-02 0.362E-02 -.685E-02
0.255E+02 0.439E+02 -.768E+02 -.331E+02 -.560E+02 0.937E+02 0.768E+01 0.121E+02 -.170E+02 -.287E-02 0.759E-02 -.130E-02
0.391E+02 -.197E+02 0.632E+02 -.515E+02 0.268E+02 -.777E+02 0.125E+02 -.710E+01 0.144E+02 -.450E-02 0.399E-02 -.876E-02
0.509E+02 0.460E+02 -.594E+02 -.639E+02 -.555E+02 0.735E+02 0.129E+02 0.946E+01 -.141E+02 -.423E-02 0.373E-02 -.109E-01
-.520E+02 -.174E+02 -.806E+02 0.648E+02 0.254E+02 0.963E+02 -.128E+02 -.799E+01 -.157E+02 0.569E-03 -.954E-03 0.251E-02
-.434E+02 0.464E+02 0.756E+02 0.578E+02 -.533E+02 -.938E+02 -.145E+02 0.687E+01 0.181E+02 0.914E-03 -.127E-02 -.425E-02
-.349E+02 -.179E+02 -.969E+02 0.429E+02 0.276E+02 0.116E+03 -.805E+01 -.982E+01 -.187E+02 -.775E-03 0.820E-02 0.728E-02
-.590E+01 0.482E+02 0.696E+02 0.775E+01 -.591E+02 -.852E+02 -.192E+01 0.110E+02 0.155E+02 -.375E-02 -.152E-03 0.215E-03
0.112E+02 -.312E+02 0.657E+02 -.125E+02 0.423E+02 -.804E+02 0.131E+01 -.112E+02 0.147E+02 -.120E-03 0.134E-02 0.476E-02
0.103E+01 0.388E+02 -.769E+02 -.223E+01 -.503E+02 0.939E+02 0.114E+01 0.116E+02 -.170E+02 -.170E-02 -.443E-02 -.396E-02
0.336E+02 -.426E+02 0.534E+02 -.468E+02 0.534E+02 -.669E+02 0.131E+02 -.108E+02 0.136E+02 -.327E-03 -.135E-02 -.640E-04
0.468E+02 0.320E+02 -.736E+02 -.612E+02 -.393E+02 0.894E+02 0.144E+02 0.732E+01 -.158E+02 0.262E-03 -.392E-02 0.201E-02
-.461E+02 -.232E+02 -.768E+02 0.612E+02 0.287E+02 0.943E+02 -.152E+02 -.551E+01 -.175E+02 -.520E-02 -.105E-02 -.599E-02
-.872E+01 0.378E+02 0.680E+02 0.211E+02 -.460E+02 -.833E+02 -.123E+02 0.810E+01 0.153E+02 -.162E-02 -.206E-03 -.183E-02
0.103E+02 -.426E+02 -.695E+02 -.986E+01 0.552E+02 0.870E+02 -.467E+00 -.127E+02 -.175E+02 -.392E-02 0.133E-02 -.920E-02
-.216E+02 0.380E+02 0.816E+02 0.247E+02 -.520E+02 -.100E+03 -.316E+01 0.141E+02 0.184E+02 -.169E-02 0.589E-02 -.906E-03
0.164E+02 -.482E+02 0.681E+02 -.199E+02 0.591E+02 -.847E+02 0.355E+01 -.109E+02 0.165E+02 -.376E-02 -.425E-02 -.453E-02
-.226E+02 0.465E+01 -.545E+02 0.279E+02 -.173E+02 0.715E+02 -.532E+01 0.127E+02 -.170E+02 0.122E-02 0.743E-03 0.255E-02
0.325E+02 -.475E+02 0.488E+02 -.437E+02 0.548E+02 -.612E+02 0.112E+02 -.740E+01 0.124E+02 -.792E-03 0.567E-03 -.816E-03
0.393E+02 0.316E+01 -.649E+02 -.516E+02 -.808E+01 0.798E+02 0.124E+02 0.496E+01 -.150E+02 -.231E-02 0.283E-03 -.243E-02
-.325E+02 -.353E+02 -.586E+02 0.452E+02 0.468E+02 0.709E+02 -.128E+02 -.115E+02 -.121E+02 -.872E-03 0.738E-02 0.477E-02
-.332E+01 0.438E+02 0.492E+02 0.141E+02 -.545E+02 -.610E+02 -.108E+02 0.107E+02 0.119E+02 -.113E-02 0.793E-02 0.187E-02
-.174E+02 -.568E+02 -.644E+02 0.187E+02 0.687E+02 0.805E+02 -.135E+01 -.119E+02 -.163E+02 -.142E-02 -.343E-02 0.547E-03
-.645E+02 0.384E+02 0.422E+02 0.735E+02 -.497E+02 -.562E+02 -.898E+01 0.112E+02 0.142E+02 -.186E-02 -.730E-02 0.228E-03
-.932E+01 -.528E+02 0.890E+02 0.105E+02 0.658E+02 -.106E+03 -.131E+01 -.130E+02 0.167E+02 -.210E-02 -.110E-01 0.125E-02
-.341E+01 0.556E+02 -.726E+02 -.262E+01 -.678E+02 0.892E+02 0.613E+01 0.122E+02 -.166E+02 -.128E-02 -.218E-02 0.259E-02
0.319E+02 -.333E+02 0.618E+02 -.436E+02 0.417E+02 -.747E+02 0.118E+02 -.845E+01 0.129E+02 -.393E-02 -.826E-02 0.246E-02
0.295E+02 0.397E+02 -.488E+02 -.409E+02 -.495E+02 0.621E+02 0.114E+02 0.986E+01 -.132E+02 -.520E-02 -.716E-02 0.320E-03
-.997E+02 -.420E+02 -.705E+02 0.116E+03 0.521E+02 0.850E+02 -.158E+02 -.101E+02 -.145E+02 0.176E-02 -.490E-02 0.909E-03
-.480E+02 0.903E+01 0.619E+02 0.615E+02 -.130E+02 -.775E+02 -.136E+02 0.398E+01 0.156E+02 -.267E-02 -.299E-02 -.244E-02
-.867E+01 -.500E+02 -.756E+02 0.901E+01 0.614E+02 0.901E+02 -.304E+00 -.115E+02 -.145E+02 0.112E-02 -.341E-02 -.743E-04
-.181E+02 -.272E+02 0.462E+02 0.205E+02 0.381E+02 -.599E+02 -.241E+01 -.111E+02 0.136E+02 -.127E-02 -.452E-02 -.231E-02
-.203E+02 0.926E+02 -.707E+02 0.228E+02 -.107E+03 0.873E+02 -.248E+01 0.145E+02 -.167E+02 0.853E-03 -.995E-02 -.200E-02
0.311E+02 0.192E+02 0.442E+02 -.428E+02 -.182E+02 -.578E+02 0.119E+02 -.106E+01 0.135E+02 0.730E-02 -.532E-02 -.367E-02
0.184E+02 -.135E+02 -.812E+02 -.268E+02 0.235E+02 0.969E+02 0.843E+01 -.998E+01 -.156E+02 0.521E-04 -.579E-02 -.137E-02
-.601E+02 -.217E+02 -.559E+02 0.734E+02 0.191E+02 0.742E+02 -.134E+02 0.265E+01 -.184E+02 -.269E-02 -.498E-02 0.365E-02
-.332E+02 -.372E+02 0.102E+03 0.446E+02 0.383E+02 -.118E+03 -.113E+02 -.103E+01 0.163E+02 0.103E-02 -.476E-02 0.428E-02
-.212E+02 -.336E+02 -.567E+02 0.244E+02 0.448E+02 0.723E+02 -.323E+01 -.113E+02 -.157E+02 -.428E-02 -.650E-02 0.446E-02
-.808E+01 0.483E+02 0.762E+02 0.498E+01 -.611E+02 -.920E+02 0.307E+01 0.130E+02 0.158E+02 -.150E-03 0.393E-02 0.592E-02
0.859E+01 -.341E+02 0.621E+02 -.126E+02 0.445E+02 -.766E+02 0.401E+01 -.104E+02 0.147E+02 -.346E-02 0.423E-02 0.631E-02
-.286E+02 0.384E+02 -.547E+02 0.312E+02 -.506E+02 0.692E+02 -.262E+01 0.123E+02 -.145E+02 0.267E-02 0.728E-02 0.358E-02
0.365E+02 -.166E+02 0.775E+02 -.497E+02 0.208E+02 -.935E+02 0.132E+02 -.415E+01 0.160E+02 0.891E-03 0.881E-02 0.805E-02
0.359E+02 0.121E+02 -.579E+02 -.495E+02 -.160E+02 0.740E+02 0.136E+02 0.398E+01 -.162E+02 -.326E-02 0.648E-02 0.591E-02
-.659E+02 0.960E+00 -.843E+02 0.815E+02 0.203E+01 0.102E+03 -.157E+02 -.297E+01 -.174E+02 0.186E-02 0.162E-02 -.128E-02
-.529E+02 0.295E+02 0.749E+02 0.679E+02 -.353E+02 -.928E+02 -.150E+02 0.572E+01 0.180E+02 -.561E-02 0.661E-03 -.119E-02
0.258E+02 -.279E+02 -.687E+02 -.354E+02 0.405E+02 0.824E+02 0.958E+01 -.126E+02 -.136E+02 -.353E-02 -.741E-03 -.566E-02
-.210E+02 0.490E+02 0.633E+02 0.232E+02 -.605E+02 -.798E+02 -.221E+01 0.116E+02 0.165E+02 0.161E-02 -.437E-03 -.604E-02
-.116E+02 -.422E+02 0.698E+02 0.123E+02 0.558E+02 -.865E+02 -.640E+00 -.136E+02 0.168E+02 -.344E-02 0.423E-02 -.587E-02
0.330E+02 0.308E+02 -.101E+03 -.422E+02 -.413E+02 0.119E+03 0.915E+01 0.104E+02 -.186E+02 0.208E-02 0.117E-01 -.156E-02
0.194E+02 -.458E+02 0.434E+02 -.286E+02 0.600E+02 -.533E+02 0.936E+01 -.141E+02 0.973E+01 0.545E-02 0.645E-02 -.798E-02
0.289E+02 0.373E+02 -.666E+02 -.412E+02 -.458E+02 0.798E+02 0.122E+02 0.850E+01 -.133E+02 -.668E-03 0.488E-02 -.658E-02
-.536E+02 -.179E+02 -.674E+02 0.662E+02 0.250E+02 0.820E+02 -.125E+02 -.714E+01 -.146E+02 -.294E-02 -.340E-02 0.147E-02
-.466E+02 0.387E+02 0.574E+02 0.590E+02 -.447E+02 -.718E+02 -.125E+02 0.602E+01 0.143E+02 -.179E-02 -.564E-02 0.875E-03
-.589E+02 -.349E+02 -.415E+02 0.686E+02 0.458E+02 0.553E+02 -.980E+01 -.107E+02 -.139E+02 -.221E-02 0.109E-01 0.435E-02
-.221E+02 0.343E+02 0.591E+02 0.231E+02 -.439E+02 -.726E+02 -.109E+01 0.964E+01 0.135E+02 0.202E-02 0.278E-02 0.662E-03
0.368E+02 -.195E+02 0.658E+02 -.515E+02 0.261E+02 -.813E+02 0.147E+02 -.657E+01 0.155E+02 0.279E-03 0.607E-02 0.411E-02
0.397E+02 0.113E+02 -.658E+02 -.553E+02 -.151E+02 0.805E+02 0.155E+02 0.367E+01 -.147E+02 0.830E-03 -.479E-02 -.217E-02
0.250E+02 -.336E+02 0.416E+02 -.345E+02 0.425E+02 -.524E+02 0.960E+01 -.880E+01 0.108E+02 -.362E-04 -.150E-02 -.363E-03
0.142E+02 0.473E+02 -.410E+02 -.234E+02 -.601E+02 0.494E+02 0.922E+01 0.128E+02 -.844E+01 -.200E-02 0.957E-03 -.964E-03
-.632E+02 -.886E+01 -.758E+02 0.772E+02 0.992E+01 0.936E+02 -.141E+02 -.108E+01 -.177E+02 0.312E-02 0.360E-02 -.355E-02
-.492E+02 0.200E+02 0.788E+02 0.631E+02 -.253E+02 -.955E+02 -.140E+02 0.534E+01 0.166E+02 -.445E-02 0.204E-02 -.363E-02
-.503E+01 -.516E+02 -.804E+02 0.361E+01 0.653E+02 0.979E+02 0.137E+01 -.137E+02 -.175E+02 -.133E-02 0.443E-02 -.630E-02
-.352E+02 0.598E+02 0.721E+02 0.439E+02 -.752E+02 -.909E+02 -.874E+01 0.156E+02 0.187E+02 0.316E-02 0.755E-02 -.122E-02
-.354E+01 -.594E+02 0.675E+02 0.160E+01 0.714E+02 -.852E+02 0.203E+01 -.121E+02 0.177E+02 0.364E-03 -.832E-04 -.266E-02
-.558E+01 0.143E+02 -.643E+02 0.687E+01 -.277E+02 0.819E+02 -.143E+01 0.135E+02 -.177E+02 0.938E-03 -.719E-03 0.599E-03
0.316E+02 -.102E+03 0.515E+02 -.407E+02 0.123E+03 -.600E+02 0.931E+01 -.209E+02 0.834E+01 0.403E-02 -.776E-03 -.276E-02
0.333E+02 0.186E+02 -.506E+02 -.437E+02 -.254E+02 0.617E+02 0.105E+02 0.684E+01 -.111E+02 0.204E-02 0.202E-02 -.370E-03
-.878E+02 0.556E+02 0.555E+02 0.103E+03 -.685E+02 -.690E+02 -.154E+02 0.129E+02 0.135E+02 -.302E-03 0.114E-01 0.397E-02
-.655E+01 -.332E+01 0.780E+01 0.493E+01 0.643E+01 -.631E+01 0.166E+01 -.322E+01 -.142E+01 0.163E-02 -.428E-02 0.146E-02
-.419E+01 -.580E+01 0.990E+01 0.774E+01 0.727E+01 -.863E+01 -.346E+01 -.147E+01 -.114E+01 -.129E-02 -.365E-02 -.231E-02
0.766E+01 0.620E+01 -.157E+02 -.935E+01 -.926E+01 0.142E+02 0.164E+01 0.315E+01 0.148E+01 0.228E-02 0.298E-02 0.541E-03
0.163E+01 0.928E+01 -.145E+02 -.308E+01 -.131E+02 0.135E+02 0.124E+01 0.386E+01 0.885E+00 0.878E-03 -.758E-03 -.160E-02
0.501E+00 0.104E+02 -.176E+02 -.803E+00 -.144E+02 0.171E+02 0.248E+00 0.408E+01 0.468E+00 -.297E-03 0.453E-02 0.113E-02
0.470E+00 0.614E+00 0.145E+02 0.317E+01 0.934E+00 -.133E+02 -.357E+01 -.152E+01 -.105E+01 -.288E-03 -.365E-02 0.303E-03
0.454E+01 -.464E+01 -.963E+01 -.348E+01 0.782E+01 0.856E+01 -.110E+01 -.322E+01 0.110E+01 -.738E-03 0.351E-02 0.632E-02
-.505E+01 -.753E+01 0.136E+02 0.817E+01 0.928E+01 -.123E+02 -.310E+01 -.177E+01 -.133E+01 0.138E-03 -.452E-02 0.681E-04
-.963E+01 0.362E+01 -.174E+02 0.873E+01 -.655E+01 0.164E+02 0.421E+00 0.265E+01 0.702E+00 -.501E-04 0.475E-02 0.136E-02
0.406E+01 0.393E+02 -.496E+01 -.440E+01 -.445E+02 0.647E+01 0.444E+00 0.512E+01 -.148E+01 0.579E-03 -.100E-02 0.222E-03
0.456E+02 -.445E+01 -.606E+01 -.508E+02 0.459E+01 0.745E+01 0.516E+01 -.295E+00 -.138E+01 0.155E-03 -.105E-02 -.854E-03
0.426E+01 -.441E+02 0.116E+01 -.420E+01 0.492E+02 -.223E+01 0.711E-01 -.518E+01 0.106E+01 0.718E-03 0.774E-03 0.144E-03
0.817E+01 -.394E+02 0.699E+01 -.868E+01 0.444E+02 -.874E+01 0.608E+00 -.491E+01 0.186E+01 0.230E-03 -.944E-03 -.864E-05
0.174E+02 -.357E+02 0.130E+02 -.186E+02 0.402E+02 -.153E+02 0.135E+01 -.459E+01 0.227E+01 0.132E-03 0.280E-03 0.206E-03
0.450E+02 -.546E+01 -.543E+01 -.501E+02 0.570E+01 0.711E+01 0.504E+01 -.357E+00 -.165E+01 -.138E-03 -.986E-03 -.309E-03
-.605E+01 0.408E+02 0.854E+01 0.649E+01 -.457E+02 -.101E+02 -.517E+00 0.505E+01 0.163E+01 -.477E-04 0.418E-03 0.173E-02
0.454E+02 -.116E+01 -.209E+01 -.506E+02 0.102E+01 0.315E+01 0.523E+01 0.337E-01 -.105E+01 -.786E-03 -.127E-02 0.566E-03
0.128E+02 -.358E+02 0.792E+01 -.137E+02 0.410E+02 -.100E+02 0.946E+00 -.505E+01 0.205E+01 -.219E-03 0.234E-03 0.839E-03
-.182E+02 -.218E+01 0.373E+02 0.213E+02 0.205E+01 -.418E+02 -.297E+01 0.907E-01 0.451E+01 0.318E-03 -.137E-02 0.217E-03
-.105E+01 0.132E+02 0.353E+02 0.106E+01 -.163E+02 -.400E+02 0.631E-01 0.301E+01 0.459E+01 -.298E-03 -.591E-03 -.366E-03
-.123E+02 0.491E+01 -.382E+02 0.153E+02 -.535E+01 0.427E+02 -.291E+01 0.342E+00 -.454E+01 0.303E-03 0.567E-03 -.756E-03
-.169E+02 -.377E+01 -.366E+02 0.204E+02 0.449E+01 0.413E+02 -.321E+01 -.727E+00 -.442E+01 -.150E-03 -.244E-03 -.842E-03
-.178E+02 -.117E+02 -.343E+02 0.211E+02 0.134E+02 0.384E+02 -.319E+01 -.178E+01 -.402E+01 -.118E-03 0.721E-03 0.352E-03
0.247E+01 0.165E+02 0.365E+02 -.279E+01 -.197E+02 -.413E+02 0.381E+00 0.302E+01 0.457E+01 -.204E-03 -.708E-03 -.227E-03
0.172E+02 -.321E-01 -.351E+02 -.203E+02 -.493E+00 0.396E+02 0.308E+01 0.605E+00 -.446E+01 -.302E-03 0.925E-03 0.180E-02
-.327E+01 0.124E+02 0.387E+02 0.383E+01 -.153E+02 -.432E+02 -.473E+00 0.296E+01 0.452E+01 0.472E-03 -.133E-02 -.892E-03
-.186E+02 -.568E+01 -.379E+02 0.222E+02 0.683E+01 0.428E+02 -.328E+01 -.108E+01 -.452E+01 -.199E-03 0.113E-02 0.147E-04
-----------------------------------------------------------------------------------------------
-.101E+01 0.985E+01 -.994E+01 -.277E-12 -.703E-12 -.867E-12 0.106E+01 -.991E+01 0.987E+01 -.170E-02 0.671E-02 -.843E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43285 1.30019 0.08976 0.104925 0.033924 -0.119247
4.06659 1.02210 5.49337 0.075933 0.150387 0.050305
1.11760 3.85751 1.83842 -0.050235 0.195261 0.100099
3.60260 3.48162 3.64122 -0.018156 0.042129 -0.011392
1.65222 1.31743 7.41979 0.003822 0.064955 -0.174090
3.90180 0.79675 12.99731 0.072670 0.275635 0.120021
0.98595 3.89659 9.14785 0.028872 0.218018 -0.151430
3.41832 3.47372 11.03669 -0.017452 0.019836 -0.125663
1.59031 6.34048 -0.03933 -0.122936 0.060522 0.088599
4.08481 6.04170 5.35711 -0.132394 -0.238524 0.006786
0.97448 8.73440 1.87401 0.089039 0.242077 -0.228444
3.46434 8.42571 3.55580 0.021708 0.040718 0.002517
1.38654 6.41771 7.26366 -0.047394 -0.011451 -0.148123
4.00805 5.89381 12.81464 0.101870 -0.016270 0.071629
0.89037 8.76521 9.20731 -0.056940 0.096715 0.180005
3.42126 8.30643 10.97803 -0.017327 0.054090 0.216429
1.37462 11.23109 0.06355 -0.007383 -0.117356 0.025474
4.08200 10.87336 5.43236 -0.093184 -0.083826 0.104330
0.80090 13.64924 1.98126 -0.036632 -0.102198 -0.015324
3.41942 13.27475 3.63391 0.223098 0.087367 -0.025769
1.42409 11.29557 7.41987 0.088898 -0.136848 0.112767
4.01488 10.77223 12.80985 -0.004481 -0.274266 -0.061797
1.14510 13.72381 9.35674 -0.113441 -0.067913 0.340771
3.64419 13.13790 11.03517 0.236130 -0.013444 0.081913
6.41275 1.38624 0.10209 -0.030209 0.066246 -0.116439
8.87799 1.05276 5.52816 0.028140 -0.059310 0.134642
6.02587 3.96132 1.77495 -0.063459 0.085955 -0.114370
8.44644 3.50037 3.68841 -0.093467 -0.006643 -0.112761
6.48617 1.46519 7.37483 0.009631 0.014821 -0.098673
8.76518 0.83714 12.94435 -0.164012 0.057502 -0.177505
5.87842 4.01206 9.12797 0.031140 0.125916 -0.057389
8.29201 3.54986 11.04222 -0.112535 -0.088181 -0.142422
6.41491 6.41758 14.57970 0.033374 0.084013 -0.065573
8.97902 5.91112 5.54417 0.144022 0.050065 0.032094
5.83170 8.78661 1.70342 0.080985 0.041762 0.063683
8.41567 8.34452 3.68870 -0.078227 0.047269 0.151102
6.44577 6.41212 7.20099 0.053579 -0.000675 -0.079010
8.94268 5.91992 12.88692 -0.041985 0.014129 0.037507
5.90178 8.76316 9.15147 0.080393 0.130347 0.079067
8.32175 8.29948 11.01249 0.001842 -0.065545 0.245710
6.43469 11.26409 0.00363 0.128324 -0.078663 -0.166150
8.87726 10.81947 5.54567 0.062622 -0.085302 0.063398
5.81773 13.70733 1.88153 -0.063083 0.240150 -0.019780
8.18668 13.30112 3.79081 0.127027 0.001811 -0.022628
6.47264 11.22017 7.36680 0.060363 0.116825 -0.009974
8.80842 10.73407 12.82717 0.008624 -0.180676 -0.007981
5.99734 13.70036 9.17886 -0.130818 0.118335 0.053096
8.45027 13.16995 11.02819 0.222544 -0.120647 -0.018141
11.22586 1.37003 0.03757 0.130120 -0.089952 0.008802
13.67824 0.91961 5.52065 -0.074777 -0.000725 -0.050942
10.93195 3.85574 1.83454 0.113036 0.173909 0.090686
13.37480 3.40653 3.69313 -0.155363 -0.081916 -0.146689
11.33855 1.53620 7.36803 -0.017751 0.122691 -0.087081
13.67468 0.88063 12.98869 -0.083047 0.026429 -0.098216
10.79178 4.01988 9.21251 0.037545 0.035606 -0.078430
13.24119 3.56640 11.04750 -0.156232 0.061995 0.087758
11.38758 6.35160 0.02619 -0.037398 0.099396 0.103410
13.71897 5.86375 5.51821 -0.002825 -0.097396 0.066953
10.81763 8.83065 1.85260 0.230995 -0.131930 -0.009960
13.24127 8.31944 3.69306 -0.187821 -0.034200 0.169152
11.34768 6.42103 7.36204 0.050003 0.100652 -0.037947
13.83202 5.95683 12.89288 0.102336 -0.052537 -0.009756
10.77538 8.83548 9.20063 0.106805 0.003561 0.004178
13.19069 8.42063 11.10934 -0.040970 -0.073487 0.134998
11.12449 11.28844 -0.01307 0.246297 -0.006393 0.031805
13.72947 10.77134 5.57308 -0.141837 -0.115050 -0.033193
10.51888 13.66145 1.83165 -0.019637 -0.045663 0.093631
12.96786 13.22890 3.75091 -0.060382 -0.000087 0.000444
11.30179 11.24833 7.38045 0.134130 0.207896 0.041109
13.74904 10.88309 12.82793 -0.185620 -0.117549 0.045775
10.90761 13.73643 9.16512 -0.151915 -0.048287 0.000638
13.40894 13.27333 11.04145 0.108432 -0.056493 0.132852
1.06618 0.40841 1.39293 0.008661 0.054793 -0.023266
3.90500 1.98974 4.20064 0.118672 -0.052505 0.125884
1.34207 2.84245 0.58834 -0.011244 -0.161310 -0.038082
3.81291 4.48991 4.90285 0.021227 0.164791 0.040039
4.50848 3.76131 2.31757 -0.015421 0.110675 0.030898
2.07019 3.54410 3.11620 -0.044433 -0.012832 -0.010146
3.14609 1.47737 6.75665 0.066951 -0.073231 -0.021852
1.77728 0.36466 8.76023 -0.048411 0.030431 -0.124211
1.20937 2.77877 7.98474 -0.014799 -0.142143 0.072047
3.75094 4.35663 12.36400 -0.012780 -0.028478 -0.069817
4.43236 3.67400 9.76777 -0.103159 -0.006521 0.178733
1.95699 3.87486 10.44139 -0.061589 -0.012185 -0.029765
2.93116 0.89261 -0.40596 0.015929 0.009207 -0.101483
0.48154 1.11787 13.49115 0.108695 0.065404 0.138802
1.39777 5.32445 1.21141 0.064744 -0.018075 -0.044729
3.87453 6.91272 3.98750 -0.056221 0.078724 -0.054583
1.24687 7.79682 0.58470 0.045082 -0.062752 -0.045367
3.75805 9.36677 4.86787 -0.105755 -0.020984 -0.027286
4.25923 8.86947 2.19507 -0.006771 0.088419 0.057354
1.88443 8.42898 3.18386 0.059716 -0.026363 0.089270
0.56103 5.98698 5.91850 0.074586 0.143055 0.074012
1.22621 5.32030 8.43503 -0.061433 -0.293255 0.123848
3.73957 6.80323 11.50133 0.028219 0.029836 -0.046657
0.76331 7.77024 7.94018 -0.037357 0.041381 -0.039278
3.59010 9.26946 12.29877 0.003835 0.077819 -0.088364
4.37379 8.67481 9.70508 0.060328 0.017050 -0.145998
1.90931 8.30947 10.39423 -0.007412 -0.013821 -0.050844
3.11114 6.30126 14.11182 0.040536 -0.030874 0.028374
0.64601 6.05697 13.39513 0.027245 0.003087 0.085462
1.31281 10.23239 1.34505 -0.068613 -0.066034 0.010820
3.92836 11.80229 4.09300 -0.098808 0.087726 -0.036150
0.82908 12.64244 0.70572 -0.074068 0.087311 0.014950
3.67476 14.27175 4.91460 -0.096647 -0.142487 -0.090862
4.23958 13.67391 2.28779 0.024311 -0.084026 0.025970
1.85194 13.28185 3.18735 -0.134040 0.029027 -0.052677
0.52411 10.95999 6.10035 0.139220 0.007026 -0.022799
1.38331 10.18245 8.60661 0.048201 0.185409 -0.184453
4.06194 11.61008 11.39180 -0.036106 0.150163 -0.012799
0.90685 12.67024 8.15451 -0.038417 -0.074944 -0.072393
3.96486 13.99957 12.39298 -0.038451 -0.189034 -0.115720
4.46038 13.67245 9.73185 0.177419 -0.054672 -0.057910
2.07322 13.20435 10.60817 -0.118250 0.041389 -0.227004
0.49907 10.71951 13.50270 0.214479 0.027058 0.172777
6.09750 0.51911 1.42948 -0.067626 -0.304660 0.139339
8.58895 1.96451 4.20942 0.088473 0.067465 0.013176
6.37499 2.94533 0.55370 -0.004459 0.030097 0.066104
8.67994 4.40989 5.01721 -0.021233 -0.160657 -0.162591
9.42636 3.80745 2.43075 -0.179383 -0.014798 0.077749
6.95570 3.76924 3.09182 0.090794 -0.011501 0.093972
8.01527 1.45084 6.84681 0.061401 -0.015639 -0.047326
5.59202 1.03184 6.07724 -0.192988 0.028319 0.014317
6.30993 0.47495 8.65008 0.010041 -0.097827 0.149262
6.19804 2.95160 7.93658 -0.066843 0.045425 0.095061
8.66812 4.39952 12.38073 0.050211 0.030403 0.053616
9.34523 3.62855 9.79796 -0.157986 0.044320 0.191206
6.90763 4.10469 10.37202 -0.069023 0.014873 -0.024744
7.89117 0.97337 -0.40916 0.111625 0.031089 -0.049002
5.39453 1.16072 13.57149 -0.190714 0.006210 -0.119253
6.16025 5.45179 1.13399 0.111680 -0.228591 0.230572
8.89392 6.89604 4.26986 0.013210 -0.058401 -0.101326
5.98040 7.91037 0.32328 0.023916 0.061599 0.105932
8.54045 9.33942 4.98452 -0.012256 -0.070241 -0.115046
9.29097 8.82188 2.40155 -0.030002 0.007993 -0.073800
8.03257 6.23395 6.84297 -0.194577 0.087452 -0.046975
5.66850 6.15860 5.78920 0.103859 0.073681 0.064562
5.86950 5.45084 8.37191 0.063597 -0.067968 0.057943
8.74390 6.82798 11.55171 0.020247 0.012026 -0.036825
6.17084 7.90617 7.79119 -0.022978 -0.012555 -0.017392
8.38073 9.24522 12.34179 0.048447 0.012290 -0.102822
9.25330 8.73175 9.75720 0.049722 -0.005992 -0.152124
6.81134 8.29837 10.41797 -0.085622 -0.017439 -0.112351
7.97605 6.36415 14.12442 -0.004031 -0.048421 -0.002988
5.56522 5.99401 13.26885 -0.098039 0.001905 -0.059512
6.33611 10.29054 1.30201 -0.045706 -0.064826 0.058886
8.57723 11.81237 4.29931 -0.072641 0.075071 -0.052922
6.08308 12.75462 0.57966 0.000278 -0.027442 0.026644
8.49360 14.26290 5.06813 -0.061445 0.110643 0.023702
9.04541 13.73771 2.49012 -0.031138 0.024470 0.024073
6.64752 13.32542 3.23876 -0.002775 0.027845 0.046312
8.02530 11.15500 6.89424 -0.112195 -0.031617 0.058739
5.61173 10.84410 6.03166 0.082196 -0.064889 -0.012837
6.19912 10.29623 8.67998 -0.030983 -0.035920 -0.025968
8.71091 11.62698 11.46858 -0.005906 0.150447 -0.070002
6.13899 12.73287 7.88431 0.087000 -0.089875 -0.059454
8.72859 14.02342 12.38138 -0.042799 0.043863 0.076162
9.41173 13.63283 9.79770 -0.031628 -0.078394 -0.004435
6.92778 13.32277 10.46303 0.051282 0.037398 -0.083096
7.92157 11.27779 14.07368 -0.138183 0.051392 0.134394
5.50126 10.75569 13.49463 -0.024240 -0.031220 0.031909
10.90119 0.42626 1.32056 -0.058824 -0.004764 -0.131712
13.74519 1.92821 4.23469 0.033490 -0.081445 0.098018
11.10031 2.90724 0.52966 -0.119399 -0.092974 -0.108111
13.40342 4.35859 5.00854 0.091215 0.021912 0.023236
14.33796 3.83416 2.45070 0.038736 -0.046976 -0.018490
11.87504 3.40003 3.06810 0.022448 0.055558 0.016134
12.86136 1.47971 6.81760 0.059825 -0.008187 -0.039509
10.41631 1.19216 6.05787 -0.133501 -0.001757 0.063790
11.13278 0.52900 8.63655 0.030771 -0.019544 0.026491
11.11792 3.02959 7.96833 0.012379 -0.145802 -0.058219
13.60207 4.42682 12.38559 0.016793 0.036283 -0.091271
14.21981 3.75531 9.76290 0.097927 -0.023234 -0.050973
11.78394 4.03494 10.48639 -0.010071 -0.019296 0.051381
12.76578 1.06285 -0.39628 -0.123612 0.093343 -0.016640
10.29969 1.14011 13.43310 0.139968 0.052424 0.038529
11.24261 5.35992 1.30578 0.027282 -0.112508 -0.001742
13.41120 6.79786 4.22885 -0.034679 0.209421 -0.062257
11.00871 7.82242 0.59129 0.031289 0.048510 0.124100
13.54755 9.26801 4.98265 -0.019477 0.052366 -0.071779
14.16691 8.62916 2.39197 0.048722 -0.014218 -0.037775
11.71485 8.48442 3.16568 0.019017 0.084628 -0.074771
12.89752 6.21771 6.89457 -0.090531 0.016135 -0.006728
10.51664 6.02819 6.03147 -0.051368 -0.016823 0.068299
10.84700 5.51938 8.60649 0.043053 0.032655 0.086264
13.56663 6.91387 11.60284 -0.005426 0.143251 0.038987
11.07430 7.94765 7.86158 -0.013072 -0.015009 0.045055
13.23485 9.38735 12.42283 -0.040512 0.029109 -0.056593
14.17485 8.92759 9.93337 0.101425 0.034036 -0.191350
11.69899 8.42152 10.47237 -0.092551 0.005954 -0.086660
12.90671 6.32641 14.17810 0.079972 -0.018868 0.023686
10.45222 5.99078 13.47627 -0.063353 -0.041012 -0.065019
11.19887 10.29170 1.27292 -0.078085 0.085886 -0.038341
13.37397 11.77460 4.34936 -0.049176 0.050609 0.008959
10.44310 12.67348 0.54323 -0.087583 0.051276 0.034573
12.91804 14.29450 4.97320 -0.010581 -0.074258 -0.053483
14.04218 13.64548 2.61117 0.027858 0.042586 0.049919
11.53001 13.13456 2.99486 0.051939 0.017429 -0.034752
12.84184 11.03693 6.90967 -0.115896 -0.016219 0.021679
10.42338 10.90592 6.05428 -0.121422 -0.010091 -0.102735
11.00829 10.36725 8.71127 -0.046778 -0.038091 0.042877
13.80534 11.73037 11.40576 -0.051076 0.177524 -0.034975
11.05760 12.79077 7.85387 0.089781 -0.084517 -0.040135
13.54458 14.05584 12.46967 -0.140308 0.012300 -0.048182
14.40105 14.02319 9.99591 0.170001 -0.131179 -0.174970
11.92265 13.34582 10.38256 0.081993 0.032895 0.048215
10.32257 10.69150 13.42371 -0.054832 0.021210 -0.004051
0.63691 0.50998 6.09093 0.046213 -0.120536 0.076273
3.17913 1.75393 11.59438 0.084776 0.002651 0.122226
3.12310 6.74566 6.77567 -0.048509 0.094923 -0.004752
3.09929 11.64169 6.79263 -0.202063 -0.001956 -0.172019
2.99306 11.64564 14.07523 -0.054654 0.116436 -0.030017
7.98068 1.83670 11.59215 0.065047 0.020533 0.211039
6.73485 7.98228 3.08688 -0.036830 -0.037935 0.030201
12.99300 1.82477 11.55423 0.015906 -0.022706 -0.021434
12.77742 11.78313 14.11473 -0.485071 -0.275805 -0.301702
0.54624 14.18249 6.40151 0.110398 -0.029873 0.019813
2.11778 1.81954 11.89131 -0.072420 -0.157456 0.009450
3.10402 7.82822 6.54277 0.128863 -0.063919 -0.004469
2.95856 12.66376 6.39410 0.106125 0.041868 0.105523
2.68577 12.58885 13.58595 0.096454 -0.038947 0.016343
6.93749 1.91769 11.94616 -0.054565 -0.112407 0.019523
6.85546 6.93998 2.73575 -0.082847 0.066377 0.067151
11.91166 1.81835 11.78555 0.005003 -0.110889 0.011105
12.56759 12.77334 13.69800 0.065656 0.130630 -0.035865
1.24818 0.49895 5.17895 0.116529 -0.041743 -0.034354
3.17678 1.14139 10.68646 0.069285 -0.128348 -0.115681
3.72189 6.66978 7.69465 0.039423 -0.090749 0.032313
3.73918 11.77374 7.66548 0.221970 -0.008875 0.246967
3.64515 11.98964 0.16201 0.092502 -0.046953 0.043175
7.91490 1.22737 10.68766 0.063011 -0.172064 -0.228003
6.10575 7.88340 3.97945 -0.078806 0.081651 0.015414
13.09179 1.21483 10.64389 0.086958 0.039254 0.009932
13.40218 11.97206 0.25123 0.301479 0.066142 0.415452
-----------------------------------------------------------------------------------
total drift: 0.052258 -0.051858 -0.084182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.4109167506 eV
energy without entropy= -1773.6161221644 energy(sigma->0) = -1773.47931856
d Force = 0.3217716E-01[-0.718E-03, 0.651E-01] d Energy = 0.3223256E-01-0.554E-04
d Force = 0.5500962E+01[ 0.609E+01, 0.491E+01] d Ewald = 0.5501666E+01-0.704E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2342478E-01 (-0.5579087E+01)
number of electron 1151.9999830 magnetization
augmentation part 79.2536227 magnetization
free energy = -0.177338749637E+04 energy without entropy= -0.177359209578E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1067940E+00 (-0.1173333E+00)
number of electron 1151.9999830 magnetization
augmentation part 79.2656590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8138
0.8138
free energy = -0.177349429040E+04 energy without entropy= -0.177369950294E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6155975E-02 (-0.2104871E-02)
number of electron 1151.9999830 magnetization
augmentation part 79.2594839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
1.0093 1.7400
free energy = -0.177348813442E+04 energy without entropy= -0.177369366286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3375860E-02 (-0.2001349E-02)
number of electron 1151.9999830 magnetization
augmentation part 79.2548605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
2.1203 0.9622 0.5872
free energy = -0.177348475856E+04 energy without entropy= -0.177368941350E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1243361E-03 (-0.9849329E-03)
number of electron 1151.9999830 magnetization
augmentation part 79.2560989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
2.1946 0.8212 0.6705 0.5199
free energy = -0.177348463423E+04 energy without entropy= -0.177368929120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1123222E-03 (-0.1173710E-03)
number of electron 1151.9999830 magnetization
augmentation part 79.2560387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0788
2.2842 0.9173 0.9173 0.7952 0.4799
free energy = -0.177348452190E+04 energy without entropy= -0.177368895747E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.4684531E-04 (-0.5734552E-04)
number of electron 1151.9999830 magnetization
augmentation part 79.2559738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
2.3899 1.1504 1.1504 0.7449 0.7449 0.4864
free energy = -0.177348447506E+04 energy without entropy= -0.177368846650E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1253223E-04 (-0.1050292E-04)
number of electron 1151.9999830 magnetization
augmentation part 79.2565852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.4275 1.2678 1.2678 0.8745 0.8745 0.5461 0.5461
free energy = -0.177348446253E+04 energy without entropy= -0.177368837150E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.7137045E-05 (-0.6007593E-05)
number of electron 1151.9999830 magnetization
augmentation part 79.2565852 magnetization
free energy = -0.177348445539E+04 energy without entropy= -0.177368787978E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7486 2 -87.8057 3 -87.6581 4 -87.6610 5 -87.3547
6 -87.4519 7 -87.4732 8 -87.1718 9 -87.6270 10 -87.2897
11 -87.6057 12 -87.6854 13 -87.0390 14 -87.5655 15 -87.5128
16 -87.7136 17 -87.2465 18 -87.4080 19 -87.7482 20 -87.8232
21 -87.2175 22 -87.3525 23 -87.7330 24 -87.7624 25 -87.6676
26 -87.7250 27 -87.7293 28 -87.7159 29 -87.7526 30 -87.3244
31 -87.6227 32 -87.1373 33 -87.6152 34 -87.6141 35 -87.2675
36 -87.1852 37 -87.7374 38 -87.6314 39 -87.7784 40 -87.6609
41 -87.7602 42 -87.6955 43 -87.7969 44 -87.7323 45 -87.7643
46 -87.6718 47 -87.8455 48 -87.7622 49 -87.7030 50 -87.1022
51 -87.6113 52 -87.5363 53 -87.7051 54 -87.3875 55 -87.5119
56 -87.1785 57 -87.6453 58 -87.5438 59 -87.5587 60 -87.6277
61 -87.6102 62 -87.6243 63 -87.6896 64 -87.6057 65 -87.1810
66 -87.6657 67 -87.6358 68 -87.6444 69 -87.6650 70 -87.3037
71 -87.8489 72 -87.8178 73 -73.6015 74 -73.5924 75 -73.5759
76 -73.5143 77 -73.5561 78 -73.5038 79 -73.4782 80 -73.6035
81 -73.4940 82 -73.4682 83 -73.5053 84 -73.3131 85 -73.5421
86 -73.7038 87 -73.4800 88 -73.4481 89 -73.4981 90 -73.6489
91 -73.5168 92 -73.5771 93 -73.3394 94 -73.2925 95 -73.5030
96 -73.2600 97 -73.5262 98 -73.6191 99 -73.4805 100 -73.5301
101 -73.4802 102 -73.4481 103 -73.5246 104 -73.5128 105 -73.7830
106 -73.5961 107 -73.7571 108 -73.5136 109 -73.4189 110 -73.4828
111 -73.5058 112 -73.6361 113 -73.7325 114 -73.7374 115 -73.5056
116 -73.5776 117 -73.6055 118 -73.6125 119 -73.6074 120 -73.5635
121 -73.5936 122 -73.5289 123 -73.6892 124 -73.7328 125 -73.6142
126 -73.4505 127 -73.4352 128 -73.3234 129 -73.4583 130 -73.6690
131 -73.6151 132 -73.4163 133 -73.4403 134 -73.5086 135 -73.4737
136 -73.6995 137 -73.4777 138 -73.5736 139 -73.5158 140 -73.6356
141 -73.5436 142 -73.5677 143 -73.5876 144 -73.5552 145 -73.4911
146 -73.5184 147 -73.6311 148 -73.7480 149 -73.6117 150 -73.5336
151 -73.6714 152 -73.5982 153 -73.5669 154 -73.6260 155 -73.6048
156 -73.7004 157 -73.4805 158 -73.6782 159 -73.7655 160 -73.5800
161 -73.5300 162 -73.6059 163 -73.3168 164 -73.5634 165 -73.4180
166 -73.5019 167 -73.4355 168 -73.3708 169 -73.5780 170 -73.6823
171 -73.5476 172 -73.4808 173 -73.4236 174 -73.3775 175 -73.5445
176 -73.6331 177 -73.5143 178 -73.4586 179 -73.4915 180 -73.5523
181 -73.5808 182 -73.4665 183 -73.5435 184 -73.5136 185 -73.5424
186 -73.5548 187 -73.5971 188 -73.4712 189 -73.4391 190 -73.5317
191 -73.5236 192 -73.5298 193 -73.4457 194 -73.5758 195 -73.4784
196 -73.3060 197 -73.5704 198 -73.5817 199 -73.5290 200 -73.5850
201 -73.5379 202 -73.6042 203 -73.5909 204 -73.5987 205 -73.6858
206 -73.8023 207 -73.5274 208 -50.8623 209 -50.9361 210 -50.8887
211 -50.9179 212 -50.9535 213 -50.8892 214 -50.7933 215 -51.0120
216 -50.7818 217 -35.0565 218 -35.1430 219 -35.0398 220 -35.1865
221 -35.1972 222 -35.1125 223 -34.9788 224 -35.1487 225 -35.0241
226 -35.0524 227 -35.0824 228 -35.0200 229 -35.1269 230 -35.0506
231 -35.0601 232 -34.9845 233 -35.1253 234 -35.0781
E-fermi : 0.2699 XC(G=0): -8.4374 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2204 2.00000
2 -19.0665 2.00000
3 -19.0483 2.00000
4 -19.0194 2.00000
5 -18.9928 2.00000
6 -18.9748 2.00000
7 -18.9509 2.00000
8 -18.9014 2.00000
9 -18.8745 2.00000
10 -18.8577 2.00000
11 -18.8531 2.00000
12 -18.8397 2.00000
13 -18.8141 2.00000
14 -18.7939 2.00000
15 -18.7786 2.00000
16 -18.7426 2.00000
17 -18.7154 2.00000
18 -18.7110 2.00000
19 -18.7035 2.00000
20 -18.6854 2.00000
21 -18.6605 2.00000
22 -18.6391 2.00000
23 -18.6260 2.00000
24 -18.5836 2.00000
25 -18.5760 2.00000
26 -18.5668 2.00000
27 -18.5199 2.00000
28 -18.4793 2.00000
29 -18.4392 2.00000
30 -18.4243 2.00000
31 -18.4066 2.00000
32 -18.3597 2.00000
33 -18.3502 2.00000
34 -18.3269 2.00000
35 -18.3068 2.00000
36 -18.2579 2.00000
37 -18.2430 2.00000
38 -18.2222 2.00000
39 -18.1986 2.00000
40 -18.1276 2.00000
41 -18.1208 2.00000
42 -18.1046 2.00000
43 -18.0529 2.00000
44 -18.0172 2.00000
45 -17.9927 2.00000
46 -17.9708 2.00000
47 -17.9351 2.00000
48 -17.9060 2.00000
49 -17.8915 2.00000
50 -17.8813 2.00000
51 -17.8424 2.00000
52 -17.8346 2.00000
53 -17.7975 2.00000
54 -17.7804 2.00000
55 -17.7780 2.00000
56 -17.7584 2.00000
57 -17.7536 2.00000
58 -17.7378 2.00000
59 -17.7217 2.00000
60 -17.7017 2.00000
61 -17.6894 2.00000
62 -17.6606 2.00000
63 -17.6356 2.00000
64 -17.6263 2.00000
65 -17.6027 2.00000
66 -17.5935 2.00000
67 -17.5433 2.00000
68 -17.4896 2.00000
69 -17.4699 2.00000
70 -17.4521 2.00000
71 -17.4224 2.00000
72 -17.4078 2.00000
73 -17.3961 2.00000
74 -17.3708 2.00000
75 -17.3588 2.00000
76 -17.3559 2.00000
77 -17.3526 2.00000
78 -17.3398 2.00000
79 -17.3302 2.00000
80 -17.3166 2.00000
81 -17.3135 2.00000
82 -17.3016 2.00000
83 -17.2960 2.00000
84 -17.2946 2.00000
85 -17.2878 2.00000
86 -17.2809 2.00000
87 -17.2745 2.00000
88 -17.2738 2.00000
89 -17.2651 2.00000
90 -17.2605 2.00000
91 -17.2549 2.00000
92 -17.2509 2.00000
93 -17.2493 2.00000
94 -17.2394 2.00000
95 -17.2356 2.00000
96 -17.2330 2.00000
97 -17.2307 2.00000
98 -17.2246 2.00000
99 -17.2186 2.00000
100 -17.2116 2.00000
101 -17.2048 2.00000
102 -17.2036 2.00000
103 -17.2018 2.00000
104 -17.1955 2.00000
105 -17.1921 2.00000
106 -17.1857 2.00000
107 -17.1812 2.00000
108 -17.1741 2.00000
109 -17.1710 2.00000
110 -17.1695 2.00000
111 -17.1663 2.00000
112 -17.1564 2.00000
113 -17.1501 2.00000
114 -17.1432 2.00000
115 -17.1367 2.00000
116 -17.1351 2.00000
117 -17.1302 2.00000
118 -17.1294 2.00000
119 -17.1213 2.00000
120 -17.1173 2.00000
121 -17.1089 2.00000
122 -17.1040 2.00000
123 -17.1024 2.00000
124 -17.0977 2.00000
125 -17.0903 2.00000
126 -17.0852 2.00000
127 -17.0795 2.00000
128 -17.0756 2.00000
129 -17.0726 2.00000
130 -17.0700 2.00000
131 -17.0516 2.00000
132 -17.0432 2.00000
133 -16.9788 2.00000
134 -16.9544 2.00000
135 -16.9150 2.00000
136 -10.5043 2.00000
137 -10.4846 2.00000
138 -10.4573 2.00000
139 -10.4280 2.00000
140 -10.3741 2.00000
141 -10.3455 2.00000
142 -10.3292 2.00000
143 -10.3106 2.00000
144 -10.2973 2.00000
145 -9.1886 2.00000
146 -8.7436 2.00000
147 -8.7136 2.00000
148 -8.6839 2.00000
149 -8.6522 2.00000
150 -8.5621 2.00000
151 -8.5162 2.00000
152 -8.4066 2.00000
153 -8.3725 2.00000
154 -8.3270 2.00000
155 -8.3180 2.00000
156 -8.2841 2.00000
157 -8.2745 2.00000
158 -8.2073 2.00000
159 -8.1696 2.00000
160 -8.1562 2.00000
161 -8.1293 2.00000
162 -8.0899 2.00000
163 -8.0543 2.00000
164 -7.9481 2.00000
165 -7.9111 2.00000
166 -7.8711 2.00000
167 -7.8455 2.00000
168 -7.8374 2.00000
169 -7.8114 2.00000
170 -7.7233 2.00000
171 -7.7023 2.00000
172 -7.6584 2.00000
173 -7.5930 2.00000
174 -7.5389 2.00000
175 -7.4716 2.00000
176 -7.2575 2.00000
177 -7.2221 2.00000
178 -7.2103 2.00000
179 -7.1844 2.00000
180 -7.1301 2.00000
181 -7.1089 2.00000
182 -7.0825 2.00000
183 -7.0403 2.00000
184 -6.9527 2.00000
185 -6.9225 2.00000
186 -6.6639 2.00000
187 -6.6034 2.00000
188 -6.5971 2.00000
189 -6.5450 2.00000
190 -6.4912 2.00000
191 -6.4679 2.00000
192 -6.4525 2.00000
193 -6.4395 2.00000
194 -6.4096 2.00000
195 -6.3921 2.00000
196 -6.3546 2.00000
197 -6.2803 2.00000
198 -6.2572 2.00000
199 -6.2400 2.00000
200 -6.2026 2.00000
201 -6.1639 2.00000
202 -6.0903 2.00000
203 -6.0760 2.00000
204 -6.0542 2.00000
205 -6.0351 2.00000
206 -6.0072 2.00000
207 -5.9663 2.00000
208 -5.9318 2.00000
209 -5.9113 2.00000
210 -5.8786 2.00000
211 -5.7936 2.00000
212 -5.7571 2.00000
213 -5.7054 2.00000
214 -5.7032 2.00000
215 -5.6624 2.00000
216 -5.6117 2.00000
217 -5.4818 2.00000
218 -5.4521 2.00000
219 -5.4315 2.00000
220 -5.3828 2.00000
221 -5.3702 2.00000
222 -5.3545 2.00000
223 -5.3487 2.00000
224 -5.3315 2.00000
225 -5.3247 2.00000
226 -5.3028 2.00000
227 -5.2904 2.00000
228 -5.2794 2.00000
229 -5.2701 2.00000
230 -5.2569 2.00000
231 -5.2382 2.00000
232 -5.2251 2.00000
233 -5.2193 2.00000
234 -5.2110 2.00000
235 -5.1992 2.00000
236 -5.1975 2.00000
237 -5.1834 2.00000
238 -5.1819 2.00000
239 -5.1661 2.00000
240 -5.1481 2.00000
241 -5.1321 2.00000
242 -5.1272 2.00000
243 -5.1224 2.00000
244 -5.1182 2.00000
245 -5.1090 2.00000
246 -5.1011 2.00000
247 -5.0918 2.00000
248 -5.0884 2.00000
249 -5.0809 2.00000
250 -5.0747 2.00000
251 -5.0622 2.00000
252 -5.0494 2.00000
253 -5.0474 2.00000
254 -5.0406 2.00000
255 -5.0336 2.00000
256 -5.0272 2.00000
257 -5.0141 2.00000
258 -5.0011 2.00000
259 -4.9955 2.00000
260 -4.9789 2.00000
261 -4.9775 2.00000
262 -4.9669 2.00000
263 -4.9611 2.00000
264 -4.9437 2.00000
265 -4.9396 2.00000
266 -4.9320 2.00000
267 -4.9211 2.00000
268 -4.9163 2.00000
269 -4.9069 2.00000
270 -4.8874 2.00000
271 -4.8804 2.00000
272 -4.8743 2.00000
273 -4.8581 2.00000
274 -4.8417 2.00000
275 -4.8302 2.00000
276 -4.8113 2.00000
277 -4.7916 2.00000
278 -4.7630 2.00000
279 -4.7376 2.00000
280 -3.7473 2.00000
281 -3.6662 2.00000
282 -3.6172 2.00000
283 -3.6118 2.00000
284 -3.5777 2.00000
285 -3.5337 2.00000
286 -3.5035 2.00000
287 -3.4789 2.00000
288 -3.4558 2.00000
289 -3.4438 2.00000
290 -3.4042 2.00000
291 -3.3890 2.00000
292 -3.3559 2.00000
293 -3.3460 2.00000
294 -3.3228 2.00000
295 -3.2899 2.00000
296 -3.2857 2.00000
297 -3.2214 2.00000
298 -3.0505 2.00000
299 -3.0406 2.00000
300 -3.0274 2.00000
301 -3.0044 2.00000
302 -2.9925 2.00000
303 -2.9820 2.00000
304 -2.9715 2.00000
305 -2.9379 2.00000
306 -2.9334 2.00000
307 -2.9210 2.00000
308 -2.9122 2.00000
309 -2.9070 2.00000
310 -2.8970 2.00000
311 -2.8934 2.00000
312 -2.8841 2.00000
313 -2.8716 2.00000
314 -2.8626 2.00000
315 -2.8459 2.00000
316 -2.8444 2.00000
317 -2.8165 2.00000
318 -2.8071 2.00000
319 -2.7902 2.00000
320 -2.7892 2.00000
321 -2.7630 2.00000
322 -2.7385 2.00000
323 -2.7363 2.00000
324 -2.7307 2.00000
325 -2.7021 2.00000
326 -2.6954 2.00000
327 -2.6813 2.00000
328 -2.6583 2.00000
329 -2.6505 2.00000
330 -2.6264 2.00000
331 -2.6245 2.00000
332 -2.6084 2.00000
333 -2.5958 2.00000
334 -2.5851 2.00000
335 -2.5697 2.00000
336 -2.5607 2.00000
337 -2.5474 2.00000
338 -2.5388 2.00000
339 -2.5174 2.00000
340 -2.5109 2.00000
341 -2.5055 2.00000
342 -2.4960 2.00000
343 -2.4813 2.00000
344 -2.4736 2.00000
345 -2.4655 2.00000
346 -2.4563 2.00000
347 -2.4444 2.00000
348 -2.4372 2.00000
349 -2.4309 2.00000
350 -2.4110 2.00000
351 -2.3933 2.00000
352 -2.3859 2.00000
353 -2.3834 2.00000
354 -2.3765 2.00000
355 -2.3560 2.00000
356 -2.3416 2.00000
357 -2.3325 2.00000
358 -2.3286 2.00000
359 -2.3192 2.00000
360 -2.3088 2.00000
361 -2.2916 2.00000
362 -2.2832 2.00000
363 -2.2700 2.00000
364 -2.2541 2.00000
365 -2.2435 2.00000
366 -2.2306 2.00000
367 -2.2163 2.00000
368 -2.2039 2.00000
369 -2.1740 2.00000
370 -2.1627 2.00000
371 -2.1460 2.00000
372 -2.1368 2.00000
373 -2.1278 2.00000
374 -2.1130 2.00000
375 -2.1073 2.00000
376 -2.0969 2.00000
377 -2.0898 2.00000
378 -2.0800 2.00000
379 -2.0750 2.00000
380 -2.0641 2.00000
381 -2.0467 2.00000
382 -2.0399 2.00000
383 -2.0354 2.00000
384 -2.0285 2.00000
385 -2.0174 2.00000
386 -2.0000 2.00000
387 -1.9973 2.00000
388 -1.9890 2.00000
389 -1.9780 2.00000
390 -1.9755 2.00000
391 -1.9532 2.00000
392 -1.9422 2.00000
393 -1.9371 2.00000
394 -1.9262 2.00000
395 -1.9144 2.00000
396 -1.8970 2.00000
397 -1.8932 2.00000
398 -1.8826 2.00000
399 -1.8675 2.00000
400 -1.8597 2.00000
401 -1.8578 2.00000
402 -1.8539 2.00000
403 -1.8369 2.00000
404 -1.8284 2.00000
405 -1.8252 2.00000
406 -1.8189 2.00000
407 -1.8085 2.00000
408 -1.7965 2.00000
409 -1.7823 2.00000
410 -1.7737 2.00000
411 -1.7674 2.00000
412 -1.7640 2.00000
413 -1.7532 2.00000
414 -1.7355 2.00000
415 -1.7287 2.00000
416 -1.7136 2.00000
417 -1.7009 2.00000
418 -1.6925 2.00000
419 -1.6819 2.00000
420 -1.6795 2.00000
421 -1.6723 2.00000
422 -1.6658 2.00000
423 -1.6472 2.00000
424 -1.6414 2.00000
425 -1.6361 2.00000
426 -1.6263 2.00000
427 -1.6111 2.00000
428 -1.6019 2.00000
429 -1.5998 2.00000
430 -1.5884 2.00000
431 -1.5740 2.00000
432 -1.5691 2.00000
433 -1.5645 2.00000
434 -1.5607 2.00000
435 -1.5530 2.00000
436 -1.5347 2.00000
437 -1.5183 2.00000
438 -1.5100 2.00000
439 -1.4961 2.00000
440 -1.4829 2.00000
441 -1.4688 2.00000
442 -1.4608 2.00000
443 -1.4556 2.00000
444 -1.4294 2.00000
445 -1.4123 2.00000
446 -1.4082 2.00000
447 -1.3976 2.00000
448 -1.3787 2.00000
449 -1.3737 2.00000
450 -1.3662 2.00000
451 -1.3590 2.00000
452 -1.3543 2.00000
453 -1.3424 2.00000
454 -1.3273 2.00000
455 -1.3235 2.00000
456 -1.3131 2.00000
457 -1.2951 2.00000
458 -1.2896 2.00000
459 -1.2849 2.00000
460 -1.2697 2.00000
461 -1.2588 2.00000
462 -1.2486 2.00000
463 -1.2286 2.00000
464 -1.2176 2.00000
465 -1.2144 2.00000
466 -1.2120 2.00000
467 -1.2013 2.00000
468 -1.1846 2.00000
469 -1.1776 2.00000
470 -1.1566 2.00000
471 -1.1402 2.00000
472 -1.1252 2.00000
473 -1.1153 2.00000
474 -1.1088 2.00000
475 -1.0907 2.00000
476 -1.0793 2.00000
477 -1.0666 2.00000
478 -1.0547 2.00000
479 -1.0412 2.00000
480 -1.0147 2.00000
481 -1.0098 2.00000
482 -1.0046 2.00000
483 -0.9756 2.00000
484 -0.9665 2.00000
485 -0.9615 2.00000
486 -0.9375 2.00000
487 -0.9322 2.00000
488 -0.9166 2.00000
489 -0.9086 2.00000
490 -0.9036 2.00000
491 -0.8836 2.00000
492 -0.8795 2.00000
493 -0.8733 2.00000
494 -0.8646 2.00000
495 -0.8559 2.00000
496 -0.8367 2.00000
497 -0.8304 2.00000
498 -0.8190 2.00000
499 -0.8150 2.00000
500 -0.7964 2.00000
501 -0.7932 2.00000
502 -0.7837 2.00000
503 -0.7760 2.00000
504 -0.7615 2.00000
505 -0.7435 2.00000
506 -0.7328 2.00000
507 -0.7306 2.00000
508 -0.7284 2.00000
509 -0.7107 2.00000
510 -0.7071 2.00000
511 -0.6924 2.00000
512 -0.6907 2.00000
513 -0.6797 2.00000
514 -0.6757 2.00000
515 -0.6626 2.00000
516 -0.6599 2.00000
517 -0.6423 2.00000
518 -0.6232 2.00000
519 -0.6132 2.00000
520 -0.6087 2.00000
521 -0.5988 2.00000
522 -0.5896 2.00000
523 -0.5798 2.00000
524 -0.5691 2.00000
525 -0.5576 2.00000
526 -0.5549 2.00000
527 -0.5374 2.00000
528 -0.5220 2.00000
529 -0.5167 2.00000
530 -0.5116 2.00000
531 -0.4953 2.00000
532 -0.4842 2.00000
533 -0.4745 2.00000
534 -0.4485 2.00000
535 -0.4367 2.00001
536 -0.4322 2.00001
537 -0.4188 2.00001
538 -0.4116 2.00002
539 -0.4043 2.00002
540 -0.3966 2.00003
541 -0.3828 2.00004
542 -0.3675 2.00006
543 -0.3506 2.00010
544 -0.3465 2.00012
545 -0.3254 2.00021
546 -0.3147 2.00029
547 -0.3121 2.00031
548 -0.3010 2.00041
549 -0.2986 2.00044
550 -0.2874 2.00059
551 -0.2720 2.00087
552 -0.2631 2.00108
553 -0.2452 2.00164
554 -0.2377 2.00195
555 -0.2288 2.00239
556 -0.2032 2.00413
557 -0.2005 2.00437
558 -0.1784 2.00679
559 -0.1552 2.01044
560 -0.1377 2.01413
561 -0.1174 2.01953
562 -0.0974 2.02613
563 -0.0870 2.03007
564 -0.0799 2.03295
565 -0.0569 2.04301
566 -0.0482 2.04703
567 -0.0256 2.05731
568 0.0026 2.06762
569 0.0115 2.06965
570 0.0674 2.05270
571 0.0734 2.04638
572 0.0789 2.03952
573 0.1196 1.95313
574 0.1267 1.93068
575 0.1596 1.79386
576 0.1699 1.73997
577 5.6895 0.00000
578 6.6896 0.00000
579 6.7154 0.00000
580 6.7257 0.00000
581 6.7533 0.00000
582 6.8266 0.00000
583 6.8802 0.00000
584 7.3330 0.00000
585 7.4080 0.00000
586 7.4186 0.00000
587 7.4557 0.00000
588 7.4665 0.00000
589 7.4890 0.00000
590 7.5144 0.00000
591 7.5199 0.00000
592 7.5342 0.00000
593 7.5626 0.00000
594 7.6027 0.00000
595 7.6409 0.00000
596 7.8917 0.00000
597 7.9294 0.00000
598 7.9781 0.00000
599 8.0003 0.00000
600 8.0374 0.00000
601 8.0667 0.00000
602 8.0714 0.00000
603 8.1271 0.00000
604 8.1412 0.00000
605 8.1674 0.00000
606 8.1987 0.00000
607 8.2199 0.00000
608 8.2573 0.00000
609 8.2846 0.00000
610 8.3247 0.00000
611 8.3333 0.00000
612 8.3816 0.00000
613 8.3916 0.00000
614 8.4312 0.00000
615 8.4417 0.00000
616 8.4668 0.00000
617 8.5017 0.00000
618 8.5102 0.00000
619 8.5489 0.00000
620 8.5763 0.00000
621 8.6000 0.00000
622 8.6250 0.00000
623 8.6272 0.00000
624 8.6526 0.00000
625 8.6845 0.00000
626 8.7055 0.00000
627 8.7312 0.00000
628 8.7404 0.00000
629 8.7556 0.00000
630 8.7702 0.00000
631 8.7796 0.00000
632 8.8123 0.00000
633 8.8434 0.00000
634 8.8790 0.00000
635 8.8910 0.00000
636 8.9064 0.00000
637 8.9362 0.00000
638 8.9461 0.00000
639 8.9733 0.00000
640 8.9826 0.00000
641 9.0084 0.00000
642 9.0193 0.00000
643 9.0556 0.00000
644 9.0593 0.00000
645 9.0765 0.00000
646 9.0855 0.00000
647 9.0966 0.00000
648 9.1098 0.00000
649 9.1406 0.00000
650 9.1518 0.00000
651 9.1790 0.00000
652 9.1876 0.00000
653 9.2055 0.00000
654 9.2296 0.00000
655 9.2361 0.00000
656 9.2491 0.00000
657 9.2717 0.00000
658 9.2864 0.00000
659 9.2987 0.00000
660 9.3173 0.00000
661 9.3304 0.00000
662 9.3376 0.00000
663 9.3418 0.00000
664 9.3712 0.00000
665 9.3817 0.00000
666 9.3916 0.00000
667 9.4042 0.00000
668 9.4327 0.00000
669 9.4387 0.00000
670 9.4587 0.00000
671 9.4637 0.00000
672 9.4858 0.00000
673 9.5019 0.00000
674 9.5161 0.00000
675 9.5253 0.00000
676 9.5401 0.00000
677 9.5522 0.00000
678 9.5569 0.00000
679 9.5882 0.00000
680 9.5972 0.00000
681 9.6006 0.00000
682 9.6167 0.00000
683 9.6281 0.00000
684 9.6416 0.00000
685 9.6582 0.00000
686 9.6700 0.00000
687 9.6880 0.00000
688 9.7051 0.00000
689 9.7098 0.00000
690 9.7306 0.00000
691 9.7414 0.00000
692 9.7489 0.00000
693 9.7632 0.00000
694 9.7760 0.00000
695 9.7867 0.00000
696 9.7986 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.904 26.378 0.000 -0.002 -0.001 0.000 -0.003 -0.002
26.378 36.811 0.000 -0.002 -0.001 0.000 -0.004 -0.003
0.000 0.000 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.002 -0.002 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.897
0.000 0.000 7.898 -0.001 0.000 14.736 -0.001 0.001
-0.003 -0.004 -0.001 7.898 -0.000 -0.001 14.737 -0.000
-0.002 -0.003 0.000 -0.000 7.897 0.001 -0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.190 -6.979 0.153 0.192 0.152 -0.060 -0.076 -0.061
-6.979 3.823 -0.100 -0.110 -0.097 0.036 0.043 0.036
0.153 -0.100 6.026 0.027 -0.249 -1.983 -0.007 0.096
0.192 -0.110 0.027 6.459 -0.105 -0.006 -2.159 0.036
0.152 -0.097 -0.249 -0.105 5.713 0.096 0.036 -1.864
-0.060 0.036 -1.983 -0.006 0.096 0.673 0.002 -0.037
-0.076 0.043 -0.007 -2.159 0.036 0.002 0.741 -0.013
-0.061 0.036 0.096 0.036 -1.864 -0.037 -0.013 0.627
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13844.20222-13511.70394-11129.61516 162.52963 352.12525 161.12138
Hartree 9377.83479 9498.68332 10040.78054 74.70231 168.48693 65.05377
E(xc) -5307.64006 -5306.93304 -5304.25284 0.13990 0.33277 0.16695
Local -12359.60666-12769.86989-15484.18760 -232.19789 -496.27909 -211.38427
n-local -1146.79966 -1149.13326 -1058.23915 2.90783 3.55109 1.81095
augment 587.59419 586.36991 566.51476 -0.57999 -1.70138 -0.98593
Kinetic 21248.10891 21201.73826 20836.32181 -7.54723 -40.21702 -21.74713
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0647111 -22.2026413 -104.0316429 -0.0454334 -13.7014592 -5.9642781
in kB -8.0582482 -11.1371063 -52.1834970 -0.0227899 -6.8728132 -2.9917521
external PRESSURE = -23.7929505 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.404E+00 -.151E+02 0.113E+02 -.256E-01 0.151E+02 -.105E+02 -.225E+00 -.801E-01 -.920E+00 0.248E-02 0.906E-02 0.307E-02
0.724E+01 -.682E+01 -.581E+01 -.799E+01 0.816E+01 0.615E+01 0.720E+00 -.129E+01 -.254E+00 0.191E-02 0.838E-02 -.126E-02
0.565E+01 0.127E+01 0.407E+01 -.529E+01 -.827E+00 -.371E+01 -.386E+00 -.323E+00 -.333E+00 -.230E-03 0.479E-02 0.153E-02
0.116E+02 -.499E+01 -.121E+02 -.120E+02 0.474E+01 0.117E+02 0.401E+00 0.234E+00 0.466E+00 -.551E-03 0.346E-02 -.119E-02
0.446E+02 -.326E+01 0.393E+02 -.461E+02 0.155E+01 -.419E+02 0.160E+01 0.173E+01 0.242E+01 0.185E-02 0.506E-02 -.546E-03
0.662E+01 -.526E+02 0.409E+02 -.895E+01 0.546E+02 -.441E+02 0.240E+01 -.189E+01 0.323E+01 0.916E-04 0.517E-02 -.308E-03
0.284E+01 0.147E+02 0.964E+01 -.213E+01 -.133E+02 -.862E+01 -.786E+00 -.130E+01 -.119E+01 0.203E-02 0.403E-02 0.258E-03
-.120E+02 0.531E+02 -.216E+02 0.102E+02 -.569E+02 0.227E+02 0.173E+01 0.387E+01 -.114E+01 -.319E-04 0.224E-02 0.185E-03
-.165E+01 0.813E+01 0.204E+01 0.896E+00 -.783E+01 -.200E+01 0.742E+00 -.347E+00 -.319E-01 -.106E-02 -.403E-02 0.264E-02
0.555E+02 0.911E+01 -.510E+02 -.568E+02 -.686E+01 0.531E+02 0.126E+01 -.238E+01 -.208E+01 0.425E-03 -.468E-02 -.369E-02
0.118E+02 0.286E+01 0.252E+01 -.110E+02 -.230E+01 -.253E+01 -.761E+00 -.307E+00 -.106E+00 0.447E-04 -.112E-01 -.204E-03
0.101E+02 -.939E+01 -.656E+01 -.106E+02 0.791E+01 0.581E+01 0.625E+00 0.153E+01 0.822E+00 0.337E-02 -.809E-02 -.529E-02
-.649E+02 0.372E+01 0.267E+02 0.681E+02 -.352E+01 -.269E+02 -.320E+01 -.260E+00 0.233E+00 -.122E-02 -.275E-02 0.371E-03
0.995E+01 0.134E+02 -.141E+01 -.952E+01 -.138E+02 0.102E+01 -.415E+00 0.380E+00 0.402E+00 0.144E-03 0.229E-03 0.225E-02
-.561E+01 0.616E+01 0.240E+01 0.564E+01 -.590E+01 -.298E+01 -.258E-01 -.970E-01 0.620E+00 -.984E-03 -.547E-02 -.156E-03
0.122E+02 -.786E+01 -.399E+01 -.124E+02 0.647E+01 0.367E+01 0.215E+00 0.143E+01 0.479E+00 0.516E-03 -.568E-02 0.117E-02
-.461E+02 0.115E+02 0.223E+02 0.501E+02 -.107E+02 -.236E+02 -.398E+01 -.802E+00 0.140E+01 0.550E-02 -.590E-02 0.451E-02
0.429E+02 0.361E+01 -.413E+02 -.453E+02 -.107E+01 0.441E+02 0.229E+01 -.257E+01 -.269E+01 0.223E-02 -.323E-02 -.126E-02
-.632E+01 0.269E+01 -.108E+02 0.519E+01 -.241E+01 0.963E+01 0.113E+01 -.273E+00 0.114E+01 0.201E-02 0.792E-02 0.313E-02
0.265E+02 0.190E+00 -.903E+01 -.248E+02 -.113E+01 0.754E+01 -.158E+01 0.962E+00 0.144E+01 0.232E-02 0.426E-02 -.147E-03
-.479E+02 0.716E+01 0.254E+02 0.525E+02 -.645E+01 -.266E+02 -.452E+01 -.746E+00 0.121E+01 -.241E-02 -.375E-02 0.199E-02
0.475E+02 0.435E+01 -.417E+02 -.492E+02 -.156E+01 0.438E+02 0.172E+01 -.289E+01 -.212E+01 0.312E-02 -.572E-02 -.308E-02
-.234E+00 -.811E+01 0.358E+01 -.457E+00 0.833E+01 -.435E+01 0.624E+00 -.286E+00 0.933E+00 0.956E-03 0.326E-02 0.392E-03
0.953E+01 -.478E+01 -.188E+01 -.883E+01 0.357E+01 0.183E+01 -.568E+00 0.123E+01 0.695E-02 0.186E-02 0.230E-02 0.862E-04
0.812E+01 -.201E+02 0.156E+02 -.714E+01 0.194E+02 -.148E+02 -.912E+00 0.735E+00 -.857E+00 -.131E-02 0.572E-02 0.282E-02
-.144E+02 -.998E-01 0.329E+01 0.132E+02 0.512E+00 -.228E+01 0.116E+01 -.496E+00 -.922E+00 -.605E-04 0.692E-02 0.100E-02
0.194E+01 -.795E+00 0.102E+02 -.231E+01 0.271E+00 -.999E+01 0.327E+00 0.608E+00 -.225E+00 -.404E-03 0.293E-02 0.175E-02
-.495E+00 0.296E+01 0.358E+01 0.684E+00 -.271E+01 -.380E+01 -.310E+00 -.317E+00 0.223E+00 0.103E-02 0.532E-02 0.585E-03
0.139E+02 -.891E+01 -.844E+01 -.125E+02 0.928E+01 0.836E+01 -.140E+01 -.387E+00 0.698E-01 0.103E-02 0.477E-02 -.197E-02
0.132E+01 -.515E+02 0.535E+02 -.403E+01 0.532E+02 -.557E+02 0.270E+01 -.162E+01 0.203E+01 -.393E-02 0.513E-02 -.889E-03
0.112E+02 0.109E+02 -.425E+01 -.109E+02 -.107E+02 0.513E+01 -.468E+00 -.564E-01 -.900E+00 0.363E-03 0.562E-03 -.382E-03
-.354E+01 0.578E+02 -.280E+02 0.237E+01 -.620E+02 0.287E+02 0.105E+01 0.421E+01 -.758E+00 -.132E-02 0.252E-02 -.156E-02
-.885E+01 0.399E+01 -.403E+01 0.797E+01 -.386E+01 0.320E+01 0.898E+00 -.902E-01 0.818E+00 -.118E-02 -.690E-03 0.230E-02
0.101E+02 0.716E+01 -.401E+01 -.841E+01 -.667E+01 0.275E+01 -.159E+01 -.475E+00 0.125E+01 0.356E-02 0.662E-03 -.567E-02
-.220E+02 0.810E+01 -.368E+02 0.245E+02 -.102E+02 0.400E+02 -.236E+01 0.211E+01 -.318E+01 -.267E-03 -.102E-01 0.207E-02
0.481E+02 -.117E+02 0.262E+02 -.521E+02 0.980E+01 -.276E+02 0.406E+01 0.194E+01 0.144E+01 -.831E-03 -.109E-01 0.144E-02
-.505E+01 0.751E+01 -.149E+01 0.372E+01 -.788E+01 0.121E+01 0.136E+01 0.391E+00 0.289E+00 0.200E-02 -.373E-02 -.314E-02
-.883E+01 0.143E+02 -.782E+01 0.857E+01 -.147E+02 0.757E+01 0.244E+00 0.390E+00 0.172E+00 0.774E-03 -.314E-03 0.426E-02
0.142E+02 0.287E+01 0.135E+01 -.136E+02 -.260E+01 -.100E+01 -.474E+00 -.111E+00 -.302E+00 -.928E-03 -.496E-02 0.146E-02
0.163E+01 0.492E+01 -.138E+01 -.137E+01 -.531E+01 0.136E+01 -.263E+00 0.359E+00 0.120E+00 0.268E-03 -.409E-02 0.512E-03
0.635E+01 -.541E+01 -.610E+01 -.613E+01 0.383E+01 0.582E+01 -.126E+00 0.157E+01 0.221E+00 -.221E-02 -.335E-02 0.554E-03
-.552E+01 0.368E+01 0.904E+01 0.511E+01 -.399E+01 -.875E+01 0.449E+00 0.262E+00 -.198E+00 0.282E-02 -.403E-02 -.489E-03
-.261E+01 0.685E+01 0.487E+01 0.138E+01 -.542E+01 -.448E+01 0.122E+01 -.130E+01 -.390E+00 -.170E-03 0.559E-02 -.687E-03
0.133E+02 0.309E+01 -.108E+02 -.114E+02 -.309E+01 0.974E+01 -.189E+01 0.106E+00 0.961E+00 -.584E-03 0.961E-03 0.401E-02
0.901E+01 0.235E+01 0.254E+00 -.842E+01 -.224E+01 -.616E+00 -.611E+00 0.121E-01 0.396E+00 0.292E-02 -.139E-02 -.709E-03
-.641E+01 0.423E+01 0.657E+00 0.663E+01 -.473E+01 -.522E+00 -.182E+00 0.413E+00 -.109E+00 -.577E-02 -.609E-02 -.455E-02
-.910E+00 -.106E+02 -.249E+01 0.607E+00 0.108E+02 0.216E+01 0.245E+00 -.220E+00 0.373E+00 0.956E-03 0.396E-02 0.617E-03
0.120E+00 -.108E+02 0.463E+01 0.748E+00 0.106E+02 -.357E+01 -.731E+00 0.166E+00 -.111E+01 -.229E-03 0.224E-02 -.393E-02
-.117E+01 -.141E+02 0.124E+02 0.202E+01 0.143E+02 -.118E+02 -.757E+00 -.292E+00 -.592E+00 0.871E-04 0.105E-01 0.485E-02
-.620E+02 -.100E+01 -.237E+02 0.657E+02 0.106E+00 0.253E+02 -.385E+01 0.834E+00 -.157E+01 -.232E-02 0.774E-02 -.648E-03
-.280E+01 -.436E+01 0.998E+01 0.326E+01 0.413E+01 -.958E+01 -.472E+00 0.289E+00 -.386E+00 0.214E-02 0.641E-02 0.356E-02
-.160E+02 0.644E+00 0.308E+00 0.155E+02 -.146E+01 -.155E-01 0.386E+00 0.647E+00 -.295E+00 -.155E-02 0.685E-02 -.125E-02
-.155E+01 -.356E+01 -.979E+01 0.336E+01 0.390E+01 0.936E+01 -.175E+01 -.257E+00 0.377E+00 -.178E-02 0.311E-02 -.157E-02
-.439E+01 -.591E+02 0.433E+02 0.200E+01 0.603E+02 -.455E+02 0.237E+01 -.119E+01 0.215E+01 0.181E-02 0.907E-02 0.990E-03
-.165E+01 0.160E+02 -.603E+01 0.174E+01 -.155E+02 0.710E+01 -.176E+00 -.503E+00 -.108E+01 -.619E-03 0.273E-02 -.249E-02
-.208E+02 0.547E+02 -.273E+02 0.190E+02 -.583E+02 0.276E+02 0.168E+01 0.375E+01 -.300E+00 0.225E-03 0.585E-02 0.103E-02
-.824E+01 0.607E+01 -.102E+01 0.784E+01 -.584E+01 0.913E+00 0.416E+00 -.180E+00 0.138E+00 0.892E-03 -.482E-02 0.336E-02
-.136E+02 0.101E+02 -.264E+01 0.149E+02 -.105E+02 0.181E+01 -.125E+01 0.311E+00 0.861E+00 -.404E-02 -.370E-02 -.314E-02
-.131E+00 0.270E+01 0.813E+01 0.187E+00 -.215E+01 -.779E+01 0.762E-01 -.473E+00 -.334E+00 -.182E-02 -.132E-01 0.374E-02
-.122E+02 -.301E+01 0.437E+01 0.115E+02 0.233E+01 -.446E+01 0.644E+00 0.681E+00 0.126E+00 -.164E-02 -.755E-02 0.122E-02
-.235E+02 -.522E+01 -.869E+01 0.219E+02 0.402E+01 0.802E+01 0.159E+01 0.125E+01 0.680E+00 -.164E-02 -.227E-02 -.547E-02
-.582E+01 0.103E+02 -.992E+00 0.596E+01 -.107E+02 0.118E+01 -.174E-01 0.308E+00 -.226E+00 0.169E-03 -.142E-02 0.418E-02
-.333E+01 0.481E+01 -.146E+01 0.360E+01 -.403E+01 0.186E+01 -.240E+00 -.754E+00 -.356E+00 0.380E-03 -.385E-02 -.332E-02
-.305E+01 0.921E+01 -.114E+02 0.357E+01 -.865E+01 0.109E+02 -.521E+00 -.561E+00 0.625E+00 0.503E-03 -.887E-02 -.326E-02
-.531E+02 0.506E+01 0.189E+02 0.574E+02 -.362E+01 -.199E+02 -.402E+01 -.145E+01 0.115E+01 -.830E-02 -.134E-01 0.344E-02
-.172E+02 0.284E+01 0.812E+01 0.172E+02 -.244E+01 -.744E+01 -.810E-01 -.445E+00 -.698E+00 -.438E-02 -.441E-02 -.143E-03
-.145E+02 -.456E+01 0.230E+01 0.136E+02 0.438E+01 -.230E+01 0.843E+00 0.152E+00 -.908E-02 -.758E-03 0.116E-01 0.107E-01
0.202E+01 0.227E+01 -.441E+01 -.702E+00 -.126E+01 0.474E+01 -.138E+01 -.984E+00 -.368E+00 -.102E-02 0.788E-03 0.523E-02
-.537E+01 -.756E+01 -.200E+01 0.599E+01 0.727E+01 0.204E+01 -.623E+00 0.423E+00 0.298E-01 -.145E-02 -.218E-02 -.123E-02
0.232E+02 -.718E+01 -.344E+02 -.250E+02 0.866E+01 0.378E+02 0.167E+01 -.161E+01 -.324E+01 0.330E-02 -.103E-01 -.120E-01
-.600E+01 -.124E+02 -.657E+01 0.564E+01 0.122E+02 0.566E+01 0.254E+00 0.789E-01 0.933E+00 -.153E-02 0.204E-02 -.312E-02
0.103E+02 0.734E+01 0.102E+02 -.880E+01 -.665E+01 -.955E+01 -.146E+01 -.780E+00 -.609E+00 -.134E-02 0.358E-02 -.857E-02
0.969E+01 -.608E+02 -.635E+02 -.119E+02 0.734E+02 0.784E+02 0.219E+01 -.126E+02 -.149E+02 0.373E-02 0.167E-01 -.487E-03
0.368E+01 0.242E+02 0.519E+02 -.568E+00 -.352E+02 -.677E+02 -.302E+01 0.110E+02 0.158E+02 0.549E-02 0.109E-01 -.212E-02
-.858E+01 -.496E+02 0.797E+02 0.114E+02 0.615E+02 -.950E+02 -.280E+01 -.120E+02 0.154E+02 0.103E-02 0.884E-02 0.404E-02
0.377E+02 0.331E+02 -.102E+03 -.387E+02 -.434E+02 0.118E+03 0.102E+01 0.104E+02 -.166E+02 -.232E-03 0.195E-03 -.533E-02
0.617E+02 -.634E+01 0.764E+02 -.749E+02 0.798E+01 -.925E+02 0.133E+02 -.152E+01 0.161E+02 -.294E-02 0.500E-02 0.159E-02
0.540E+02 0.191E+02 -.806E+02 -.667E+02 -.243E+02 0.963E+02 0.126E+02 0.515E+01 -.157E+02 -.166E-02 0.523E-02 -.857E-03
-.333E+01 -.725E+02 -.549E+02 0.135E+02 0.852E+02 0.678E+02 -.101E+02 -.129E+02 -.130E+02 0.209E-02 0.101E-01 -.446E-02
-.402E+02 -.629E+02 -.334E+02 0.557E+02 0.730E+02 0.459E+02 -.156E+02 -.101E+02 -.126E+02 0.380E-02 0.547E-02 -.243E-02
0.243E+02 -.220E+02 0.734E+02 -.288E+02 0.294E+02 -.858E+02 0.447E+01 -.755E+01 0.125E+02 0.132E-02 0.490E-02 -.262E-02
0.313E+01 0.970E+02 -.723E+02 -.197E+01 -.112E+03 0.897E+02 -.115E+01 0.145E+02 -.175E+02 -.190E-02 0.250E-02 0.214E-02
0.480E+02 0.321E+02 0.380E+02 -.585E+02 -.350E+02 -.500E+02 0.105E+02 0.291E+01 0.121E+02 -.164E-02 0.481E-02 0.151E-02
0.340E+02 -.154E+02 -.683E+02 -.432E+02 0.235E+02 0.836E+02 0.918E+01 -.815E+01 -.152E+02 0.164E-02 0.508E-02 -.339E-02
-.421E+02 -.496E+01 -.439E+02 0.539E+02 -.123E+01 0.600E+02 -.118E+02 0.619E+01 -.162E+02 0.311E-02 0.127E-01 -.135E-02
-.299E+02 -.381E+02 0.900E+02 0.416E+02 0.390E+02 -.106E+03 -.117E+02 -.875E+00 0.157E+02 0.627E-02 0.144E-01 0.279E-02
-.397E+01 -.252E+02 -.519E+02 0.564E+01 0.354E+02 0.650E+02 -.162E+01 -.101E+02 -.131E+02 -.141E-02 -.142E-02 0.285E-02
0.198E+02 0.665E+02 0.583E+02 -.163E+02 -.807E+02 -.763E+02 -.360E+01 0.142E+02 0.179E+02 0.731E-06 -.743E-02 -.341E-02
0.105E+02 -.402E+02 0.648E+02 -.119E+02 0.515E+02 -.791E+02 0.142E+01 -.113E+02 0.143E+02 0.277E-02 -.158E-01 0.178E-02
0.303E+02 0.199E+02 -.824E+02 -.305E+02 -.308E+02 0.967E+02 0.118E+00 0.109E+02 -.144E+02 0.229E-02 -.106E-01 -.148E-02
0.449E+02 -.472E+02 0.781E+02 -.587E+02 0.574E+02 -.955E+02 0.137E+02 -.101E+02 0.174E+02 0.508E-02 -.106E-01 -.470E-04
0.577E+02 0.265E+02 -.923E+02 -.720E+02 -.327E+02 0.111E+03 0.142E+02 0.617E+01 -.190E+02 0.139E-02 -.114E-01 -.222E-02
-.104E+03 0.386E+02 0.779E+02 0.120E+03 -.442E+02 -.963E+02 -.162E+02 0.575E+01 0.185E+02 -.193E-02 -.191E-04 -.565E-02
-.283E+02 -.133E+02 -.204E+02 0.300E+02 0.213E+02 0.296E+02 -.174E+01 -.820E+01 -.926E+01 -.269E-02 -.185E-02 -.288E-02
0.956E+01 0.523E+02 0.711E+02 -.876E+01 -.646E+02 -.876E+02 -.762E+00 0.124E+02 0.165E+02 -.854E-03 -.334E-02 0.527E-02
0.348E+02 -.173E+02 0.607E+02 -.500E+02 0.231E+02 -.734E+02 0.152E+02 -.564E+01 0.128E+02 -.518E-02 -.695E-02 0.842E-03
0.475E+02 0.236E+02 -.875E+02 -.525E+02 -.346E+02 0.103E+03 0.493E+01 0.109E+02 -.161E+02 0.425E-02 -.102E-01 0.150E-02
0.621E+02 -.194E+02 0.708E+02 -.745E+02 0.250E+02 -.849E+02 0.125E+02 -.563E+01 0.140E+02 -.115E-02 -.780E-02 0.431E-02
0.405E+02 0.411E+02 -.563E+02 -.515E+02 -.505E+02 0.687E+02 0.111E+02 0.931E+01 -.124E+02 -.555E-03 -.748E-02 0.245E-02
-.295E+02 -.161E+02 -.658E+02 0.425E+02 0.236E+02 0.806E+02 -.130E+02 -.748E+01 -.147E+02 0.680E-03 -.452E-02 0.447E-02
-.416E+02 0.268E+02 0.694E+02 0.543E+02 -.306E+02 -.859E+02 -.127E+02 0.372E+01 0.166E+02 0.981E-03 -.145E-02 0.546E-02
-.244E+02 -.448E+02 -.453E+02 0.302E+02 0.559E+02 0.608E+02 -.589E+01 -.112E+02 -.154E+02 0.322E-02 -.162E-01 0.780E-02
-.295E+01 0.637E+02 0.512E+02 0.104E+02 -.761E+02 -.682E+02 -.755E+01 0.124E+02 0.170E+02 0.269E-02 -.108E-03 -.130E-02
0.279E+02 -.116E+02 0.578E+02 -.374E+02 0.182E+02 -.714E+02 0.941E+01 -.663E+01 0.136E+02 0.277E-02 0.691E-02 0.814E-02
0.270E+02 0.243E+02 -.642E+02 -.293E+02 -.340E+02 0.775E+02 0.220E+01 0.966E+01 -.133E+02 0.123E-02 0.115E-01 -.265E-02
0.727E+02 -.303E+02 0.817E+02 -.878E+02 0.383E+02 -.101E+03 0.151E+02 -.807E+01 0.190E+02 0.451E-02 0.988E-02 0.137E-02
0.507E+02 0.355E+02 -.739E+02 -.620E+02 -.428E+02 0.886E+02 0.112E+02 0.729E+01 -.147E+02 0.566E-03 0.742E-02 0.337E-04
-.853E+02 0.128E+02 0.731E+02 0.995E+02 -.154E+02 -.887E+02 -.142E+02 0.257E+01 0.155E+02 -.419E-02 -.390E-02 0.206E-02
-.564E+02 -.287E+02 -.263E+02 0.659E+02 0.359E+02 0.380E+02 -.944E+01 -.710E+01 -.118E+02 -.189E-02 -.612E-02 0.860E-03
-.182E+02 0.634E+02 0.711E+02 0.274E+02 -.792E+02 -.901E+02 -.917E+01 0.159E+02 0.191E+02 0.242E-02 -.114E-02 -.158E-02
0.559E+02 -.141E+02 0.543E+02 -.715E+02 0.181E+02 -.645E+02 0.155E+02 -.411E+01 0.102E+02 -.554E-02 -.239E-03 0.233E-02
-.283E+02 0.200E+01 -.591E+02 0.366E+02 -.139E+02 0.741E+02 -.831E+01 0.119E+02 -.150E+02 0.300E-02 0.514E-02 -.398E-02
0.516E+02 -.546E+02 0.630E+02 -.661E+02 0.648E+02 -.783E+02 0.146E+02 -.102E+02 0.153E+02 0.413E-02 0.511E-02 0.861E-03
0.560E+02 0.409E+02 -.720E+02 -.694E+02 -.499E+02 0.880E+02 0.135E+02 0.906E+01 -.161E+02 0.255E-02 0.369E-02 -.400E-02
-.555E+02 0.641E+02 0.475E+02 0.675E+02 -.775E+02 -.594E+02 -.119E+02 0.135E+02 0.119E+02 0.113E-01 -.159E-01 0.913E-03
0.975E+01 -.688E+02 -.685E+02 -.106E+02 0.824E+02 0.869E+02 0.843E+00 -.138E+02 -.183E+02 -.284E-02 0.891E-02 0.956E-03
0.566E+01 0.379E+02 0.726E+02 -.853E+01 -.511E+02 -.891E+02 0.296E+01 0.132E+02 0.165E+02 0.349E-02 0.114E-01 0.118E-02
-.205E+02 -.476E+02 0.867E+02 0.266E+02 0.593E+02 -.103E+03 -.617E+01 -.118E+02 0.160E+02 -.517E-02 0.829E-02 0.420E-02
0.479E+01 0.511E+02 -.661E+02 -.634E+01 -.640E+02 0.825E+02 0.154E+01 0.128E+02 -.165E+02 0.354E-02 0.327E-02 -.523E-02
0.358E+02 -.255E+02 0.729E+02 -.469E+02 0.313E+02 -.869E+02 0.112E+02 -.581E+01 0.139E+02 -.447E-03 0.922E-02 0.532E-02
0.432E+02 -.295E+01 -.580E+02 -.551E+02 0.399E+01 0.732E+02 0.119E+02 -.104E+01 -.151E+02 0.290E-03 0.670E-03 0.240E-02
-.477E+02 -.404E+02 -.820E+02 0.622E+02 0.490E+02 0.980E+02 -.145E+02 -.857E+01 -.160E+02 0.163E-02 0.107E-01 -.350E-02
-.252E+02 0.195E+02 0.549E+02 0.384E+02 -.285E+02 -.690E+02 -.134E+02 0.902E+01 0.141E+02 -.543E-04 0.759E-02 -.424E-03
-.760E+01 -.581E+02 -.761E+02 0.108E+02 0.694E+02 0.911E+02 -.317E+01 -.112E+02 -.150E+02 0.582E-02 0.511E-02 0.829E-03
0.156E+02 -.368E+02 0.458E+02 -.154E+02 0.469E+02 -.589E+02 -.289E+00 -.102E+02 0.131E+02 -.296E-02 0.430E-02 -.445E-02
-.115E+02 0.984E+02 -.738E+02 0.133E+02 -.113E+03 0.903E+02 -.176E+01 0.149E+02 -.164E+02 -.245E-02 0.370E-02 0.301E-02
0.373E+02 0.526E+02 0.278E+02 -.473E+02 -.594E+02 -.405E+02 0.101E+02 0.691E+01 0.128E+02 -.341E-02 0.389E-02 -.328E-02
0.273E+02 -.257E+02 -.647E+02 -.330E+02 0.390E+02 0.775E+02 0.567E+01 -.133E+02 -.128E+02 -.501E-03 0.325E-02 -.392E-02
-.502E+02 -.902E+01 -.383E+02 0.638E+02 0.334E+01 0.553E+02 -.136E+02 0.573E+01 -.170E+02 -.348E-02 0.132E-01 -.681E-03
-.714E+01 -.431E+02 0.889E+02 0.159E+02 0.453E+02 -.103E+03 -.895E+01 -.216E+01 0.135E+02 -.237E-02 0.825E-02 -.296E-03
0.659E+01 -.226E+02 -.467E+02 -.943E+01 0.333E+02 0.594E+02 0.296E+01 -.109E+02 -.125E+02 0.183E-02 -.414E-03 0.503E-02
-.263E+02 0.252E+02 0.822E+02 0.345E+02 -.332E+02 -.975E+02 -.822E+01 0.789E+01 0.153E+02 0.306E-02 -.576E-02 -.114E-02
0.222E+02 -.507E+02 0.552E+02 -.283E+02 0.645E+02 -.724E+02 0.611E+01 -.137E+02 0.173E+02 -.188E-02 -.865E-02 0.474E-02
0.292E+02 0.447E+02 -.368E+02 -.334E+02 -.565E+02 0.507E+02 0.419E+01 0.118E+02 -.140E+02 0.497E-02 -.144E-01 -.273E-02
0.726E+02 -.323E+02 0.686E+02 -.871E+02 0.415E+02 -.833E+02 0.145E+02 -.921E+01 0.146E+02 -.481E-02 -.182E-01 0.629E-02
-.363E+02 -.190E+01 -.874E+02 0.496E+02 0.472E+01 0.106E+03 -.135E+02 -.273E+01 -.186E+02 0.417E-02 -.351E-02 -.864E-02
-.207E+02 0.272E+02 0.702E+02 0.347E+02 -.303E+02 -.902E+02 -.140E+02 0.321E+01 0.200E+02 0.354E-02 -.245E-02 -.582E-02
0.612E+02 -.102E+02 -.412E+02 -.731E+02 0.201E+02 0.502E+02 0.120E+02 -.996E+01 -.895E+01 0.589E-03 -.315E-02 -.403E-02
-.266E+02 0.545E+02 0.636E+02 0.312E+02 -.669E+02 -.798E+02 -.464E+01 0.124E+02 0.162E+02 -.683E-03 -.375E-02 0.230E-02
0.901E+01 -.416E+02 0.659E+02 -.846E+01 0.551E+02 -.814E+02 -.596E+00 -.135E+02 0.155E+02 0.395E-02 -.627E-02 -.211E-02
0.258E+02 0.433E+02 -.768E+02 -.334E+02 -.553E+02 0.936E+02 0.762E+01 0.121E+02 -.169E+02 -.302E-02 -.122E-01 -.143E-02
0.394E+02 -.188E+02 0.636E+02 -.519E+02 0.256E+02 -.783E+02 0.126E+02 -.688E+01 0.145E+02 0.195E-02 -.794E-02 -.394E-02
0.511E+02 0.460E+02 -.600E+02 -.640E+02 -.555E+02 0.740E+02 0.129E+02 0.951E+01 -.141E+02 -.150E-02 -.672E-02 0.247E-02
-.514E+02 -.181E+02 -.805E+02 0.641E+02 0.262E+02 0.962E+02 -.127E+02 -.812E+01 -.156E+02 0.433E-04 -.229E-02 0.403E-02
-.434E+02 0.468E+02 0.754E+02 0.579E+02 -.538E+02 -.934E+02 -.145E+02 0.695E+01 0.180E+02 -.185E-02 -.182E-02 0.506E-02
-.352E+02 -.181E+02 -.965E+02 0.434E+02 0.279E+02 0.115E+03 -.829E+01 -.980E+01 -.186E+02 0.453E-03 -.159E-01 0.452E-02
-.592E+01 0.487E+02 0.692E+02 0.776E+01 -.597E+02 -.846E+02 -.187E+01 0.110E+02 0.154E+02 0.493E-03 -.278E-02 0.597E-02
0.114E+02 -.309E+02 0.659E+02 -.126E+02 0.418E+02 -.805E+02 0.117E+01 -.110E+02 0.146E+02 -.673E-03 0.222E-02 0.283E-02
0.268E+01 0.392E+02 -.770E+02 -.443E+01 -.506E+02 0.941E+02 0.172E+01 0.116E+02 -.171E+02 -.345E-02 0.787E-02 0.561E-02
0.329E+02 -.442E+02 0.527E+02 -.459E+02 0.554E+02 -.660E+02 0.130E+02 -.112E+02 0.132E+02 -.499E-02 0.125E-01 0.128E-01
0.465E+02 0.319E+02 -.732E+02 -.609E+02 -.392E+02 0.891E+02 0.144E+02 0.730E+01 -.157E+02 -.149E-02 0.595E-02 0.200E-02
-.470E+02 -.220E+02 -.763E+02 0.622E+02 0.273E+02 0.938E+02 -.152E+02 -.534E+01 -.174E+02 0.507E-02 -.448E-02 0.532E-03
-.803E+01 0.377E+02 0.688E+02 0.203E+02 -.458E+02 -.842E+02 -.123E+02 0.807E+01 0.153E+02 0.664E-02 -.483E-02 0.435E-03
0.114E+02 -.425E+02 -.701E+02 -.111E+02 0.552E+02 0.876E+02 -.258E+00 -.128E+02 -.175E+02 0.855E-03 -.419E-02 0.255E-02
-.218E+02 0.384E+02 0.805E+02 0.251E+02 -.525E+02 -.988E+02 -.321E+01 0.141E+02 0.183E+02 -.204E-02 -.919E-03 -.806E-02
0.162E+02 -.487E+02 0.683E+02 -.195E+02 0.596E+02 -.849E+02 0.334E+01 -.110E+02 0.165E+02 0.672E-02 0.448E-02 0.176E-02
-.213E+02 0.488E+01 -.551E+02 0.263E+02 -.175E+02 0.724E+02 -.502E+01 0.127E+02 -.172E+02 -.741E-02 0.571E-02 -.590E-02
0.320E+02 -.475E+02 0.482E+02 -.432E+02 0.548E+02 -.604E+02 0.112E+02 -.733E+01 0.122E+02 0.102E-02 0.311E-02 -.542E-02
0.392E+02 0.409E+01 -.654E+02 -.514E+02 -.936E+01 0.803E+02 0.124E+02 0.531E+01 -.149E+02 0.337E-03 0.140E-02 -.338E-02
-.322E+02 -.350E+02 -.573E+02 0.451E+02 0.465E+02 0.694E+02 -.129E+02 -.115E+02 -.121E+02 -.102E-01 -.891E-02 -.557E-03
-.273E+01 0.433E+02 0.491E+02 0.134E+02 -.539E+02 -.608E+02 -.107E+02 0.105E+02 0.117E+02 -.484E-04 -.930E-02 0.169E-02
-.180E+02 -.558E+02 -.634E+02 0.193E+02 0.673E+02 0.793E+02 -.143E+01 -.116E+02 -.160E+02 -.113E-02 0.188E-01 0.335E-02
-.648E+02 0.376E+02 0.426E+02 0.739E+02 -.488E+02 -.568E+02 -.906E+01 0.112E+02 0.142E+02 -.313E-02 0.122E-01 -.307E-02
-.799E+01 -.532E+02 0.881E+02 0.880E+01 0.662E+02 -.105E+03 -.934E+00 -.130E+02 0.167E+02 -.187E-02 0.125E-01 0.533E-02
-.465E+01 0.559E+02 -.721E+02 -.122E+01 -.682E+02 0.885E+02 0.595E+01 0.123E+02 -.165E+02 -.360E-02 0.317E-02 -.694E-02
0.314E+02 -.330E+02 0.624E+02 -.431E+02 0.413E+02 -.755E+02 0.118E+02 -.833E+01 0.130E+02 -.190E-02 0.574E-02 -.717E-03
0.293E+02 0.404E+02 -.486E+02 -.407E+02 -.504E+02 0.619E+02 0.114E+02 0.100E+02 -.132E+02 -.465E-03 0.907E-02 0.112E-03
-.100E+03 -.431E+02 -.708E+02 0.116E+03 0.534E+02 0.853E+02 -.159E+02 -.103E+02 -.145E+02 -.438E-02 0.971E-02 -.494E-02
-.478E+02 0.107E+02 0.617E+02 0.612E+02 -.152E+02 -.773E+02 -.136E+02 0.449E+01 0.156E+02 -.143E-02 0.493E-02 0.779E-03
-.926E+01 -.502E+02 -.759E+02 0.977E+01 0.617E+02 0.904E+02 -.481E+00 -.115E+02 -.145E+02 -.222E-02 0.311E-02 -.456E-02
-.167E+02 -.275E+02 0.461E+02 0.188E+02 0.385E+02 -.599E+02 -.199E+01 -.110E+02 0.137E+02 -.555E-02 0.434E-02 -.861E-02
-.207E+02 0.919E+02 -.701E+02 0.232E+02 -.106E+03 0.865E+02 -.253E+01 0.144E+02 -.164E+02 0.252E-02 0.693E-02 0.426E-02
0.310E+02 0.191E+02 0.437E+02 -.427E+02 -.180E+02 -.571E+02 0.118E+02 -.110E+01 0.134E+02 0.206E-02 0.541E-02 -.290E-02
0.181E+02 -.131E+02 -.817E+02 -.266E+02 0.230E+02 0.973E+02 0.846E+01 -.995E+01 -.156E+02 -.201E-03 0.465E-02 -.312E-02
-.606E+02 -.229E+02 -.564E+02 0.739E+02 0.208E+02 0.748E+02 -.133E+02 0.223E+01 -.184E+02 0.121E-02 0.207E-01 0.280E-02
-.330E+02 -.363E+02 0.103E+03 0.442E+02 0.372E+02 -.119E+03 -.112E+02 -.874E+00 0.164E+02 -.212E-02 0.119E-01 -.118E-02
-.220E+02 -.338E+02 -.560E+02 0.255E+02 0.451E+02 0.715E+02 -.349E+01 -.113E+02 -.156E+02 0.279E-02 -.151E-02 0.491E-02
-.682E+01 0.493E+02 0.759E+02 0.331E+01 -.623E+02 -.916E+02 0.352E+01 0.132E+02 0.158E+02 -.919E-02 -.798E-02 -.302E-02
0.787E+01 -.330E+02 0.623E+02 -.117E+02 0.434E+02 -.769E+02 0.389E+01 -.104E+02 0.147E+02 0.357E-03 -.169E-01 0.494E-02
-.304E+02 0.378E+02 -.543E+02 0.335E+02 -.499E+02 0.686E+02 -.320E+01 0.123E+02 -.144E+02 -.267E-02 -.102E-01 0.732E-03
0.364E+02 -.154E+02 0.777E+02 -.497E+02 0.192E+02 -.936E+02 0.133E+02 -.379E+01 0.160E+02 -.125E-02 -.179E-01 0.803E-03
0.357E+02 0.105E+02 -.583E+02 -.494E+02 -.140E+02 0.746E+02 0.137E+02 0.367E+01 -.163E+02 -.254E-02 -.122E-01 0.586E-02
-.661E+02 0.179E+01 -.844E+02 0.818E+02 0.103E+01 0.102E+03 -.158E+02 -.279E+01 -.174E+02 -.380E-02 -.319E-02 -.649E-02
-.521E+02 0.301E+02 0.741E+02 0.670E+02 -.360E+02 -.919E+02 -.149E+02 0.591E+01 0.178E+02 0.613E-03 -.227E-02 -.663E-02
0.249E+02 -.284E+02 -.693E+02 -.342E+02 0.413E+02 0.831E+02 0.934E+01 -.128E+02 -.138E+02 0.308E-02 0.136E-02 -.470E-02
-.213E+02 0.495E+02 0.632E+02 0.235E+02 -.610E+02 -.796E+02 -.224E+01 0.116E+02 0.165E+02 0.101E-02 -.430E-02 0.333E-02
-.126E+02 -.421E+02 0.698E+02 0.134E+02 0.558E+02 -.865E+02 -.822E+00 -.137E+02 0.167E+02 0.311E-02 -.438E-02 -.558E-02
0.327E+02 0.314E+02 -.100E+03 -.421E+02 -.417E+02 0.119E+03 0.930E+01 0.103E+02 -.186E+02 -.193E-02 -.206E-01 -.616E-02
0.193E+02 -.460E+02 0.424E+02 -.287E+02 0.602E+02 -.520E+02 0.941E+01 -.142E+02 0.950E+01 0.179E-02 -.699E-02 -.190E-02
0.283E+02 0.371E+02 -.666E+02 -.406E+02 -.454E+02 0.799E+02 0.122E+02 0.830E+01 -.134E+02 -.150E-02 -.578E-02 -.293E-02
-.530E+02 -.170E+02 -.673E+02 0.654E+02 0.240E+02 0.820E+02 -.124E+02 -.700E+01 -.145E+02 0.183E-02 -.791E-02 0.432E-02
-.470E+02 0.387E+02 0.573E+02 0.594E+02 -.448E+02 -.716E+02 -.125E+02 0.605E+01 0.143E+02 0.115E-02 -.197E-02 0.588E-02
-.591E+02 -.345E+02 -.421E+02 0.687E+02 0.452E+02 0.560E+02 -.973E+01 -.107E+02 -.139E+02 -.551E-02 -.221E-01 0.146E-01
-.218E+02 0.342E+02 0.582E+02 0.228E+02 -.438E+02 -.714E+02 -.102E+01 0.952E+01 0.132E+02 -.640E-02 -.368E-02 0.707E-02
0.384E+02 -.200E+02 0.651E+02 -.538E+02 0.265E+02 -.804E+02 0.152E+02 -.636E+01 0.154E+02 -.181E-01 0.356E-02 0.605E-02
0.402E+02 0.110E+02 -.657E+02 -.561E+02 -.145E+02 0.804E+02 0.159E+02 0.347E+01 -.148E+02 -.813E-02 0.678E-02 0.180E-02
0.245E+02 -.344E+02 0.410E+02 -.339E+02 0.434E+02 -.515E+02 0.943E+01 -.897E+01 0.105E+02 0.111E-02 0.104E-01 0.930E-02
0.128E+02 0.476E+02 -.400E+02 -.217E+02 -.605E+02 0.482E+02 0.897E+01 0.129E+02 -.817E+01 -.114E-02 0.319E-02 0.111E-01
-.640E+02 -.727E+01 -.756E+02 0.782E+02 0.791E+01 0.934E+02 -.142E+02 -.656E+00 -.178E+02 -.584E-02 -.812E-02 0.149E-02
-.491E+02 0.193E+02 0.789E+02 0.630E+02 -.244E+02 -.956E+02 -.140E+02 0.515E+01 0.166E+02 0.193E-02 -.444E-02 0.556E-03
-.411E+01 -.522E+02 -.801E+02 0.239E+01 0.660E+02 0.975E+02 0.170E+01 -.138E+02 -.174E+02 -.149E-02 -.480E-02 -.403E-02
-.361E+02 0.593E+02 0.723E+02 0.448E+02 -.746E+02 -.912E+02 -.874E+01 0.156E+02 0.188E+02 0.235E-02 -.257E-02 -.150E-01
-.400E+01 -.596E+02 0.672E+02 0.211E+01 0.717E+02 -.850E+02 0.198E+01 -.122E+02 0.177E+02 0.182E-03 0.994E-03 -.215E-02
-.516E+01 0.140E+02 -.654E+02 0.622E+01 -.273E+02 0.833E+02 -.118E+01 0.134E+02 -.179E+02 0.750E-03 0.129E-01 -.804E-02
0.309E+02 -.102E+03 0.503E+02 -.401E+02 0.123E+03 -.584E+02 0.921E+01 -.210E+02 0.802E+01 0.320E-02 0.606E-02 -.170E-02
0.329E+02 0.188E+02 -.496E+02 -.431E+02 -.256E+02 0.605E+02 0.103E+02 0.689E+01 -.108E+02 -.251E-02 0.339E-02 -.116E-01
-.871E+02 0.558E+02 0.563E+02 0.102E+03 -.688E+02 -.699E+02 -.155E+02 0.131E+02 0.135E+02 -.116E-01 -.200E-01 -.788E-02
-.650E+01 -.317E+01 0.761E+01 0.491E+01 0.624E+01 -.612E+01 0.168E+01 -.319E+01 -.151E+01 -.853E-03 0.577E-02 -.103E-02
-.403E+01 -.569E+01 0.103E+02 0.751E+01 0.719E+01 -.909E+01 -.353E+01 -.157E+01 -.119E+01 0.267E-02 0.433E-02 -.830E-03
0.797E+01 0.624E+01 -.165E+02 -.968E+01 -.923E+01 0.150E+02 0.170E+01 0.306E+01 0.150E+01 -.118E-03 -.405E-02 -.705E-03
0.153E+01 0.874E+01 -.148E+02 -.296E+01 -.125E+02 0.138E+02 0.147E+01 0.385E+01 0.102E+01 0.135E-03 -.123E-02 0.238E-02
0.291E+00 0.992E+01 -.174E+02 -.590E+00 -.139E+02 0.169E+02 0.378E+00 0.408E+01 0.522E+00 0.764E-02 -.190E-02 -.149E-02
0.783E+00 0.923E+00 0.149E+02 0.283E+01 0.608E+00 -.137E+02 -.367E+01 -.166E+01 -.113E+01 -.104E-02 0.389E-02 -.246E-02
0.457E+01 -.416E+01 -.945E+01 -.349E+01 0.727E+01 0.838E+01 -.120E+01 -.315E+01 0.121E+01 0.174E-02 -.533E-02 -.133E-03
-.510E+01 -.783E+01 0.136E+02 0.815E+01 0.958E+01 -.123E+02 -.310E+01 -.184E+01 -.129E+01 0.676E-03 0.525E-02 -.288E-02
-.989E+01 0.274E+01 -.173E+02 0.899E+01 -.559E+01 0.163E+02 0.537E+00 0.266E+01 0.754E+00 0.313E-02 0.923E-03 0.105E-02
0.388E+01 0.394E+02 -.485E+01 -.420E+01 -.447E+02 0.636E+01 0.420E+00 0.515E+01 -.146E+01 -.457E-03 0.108E-02 0.430E-04
0.455E+02 -.406E+01 -.566E+01 -.506E+02 0.416E+01 0.700E+01 0.513E+01 -.240E+00 -.134E+01 0.678E-03 0.127E-02 -.365E-04
0.389E+01 -.441E+02 0.647E+00 -.377E+01 0.493E+02 -.170E+01 0.223E-04 -.520E+01 0.103E+01 -.127E-03 -.162E-02 0.803E-04
0.757E+01 -.396E+02 0.652E+01 -.802E+01 0.445E+02 -.822E+01 0.532E+00 -.493E+01 0.181E+01 0.197E-03 0.884E-03 0.234E-03
0.171E+02 -.359E+02 0.129E+02 -.183E+02 0.405E+02 -.152E+02 0.132E+01 -.462E+01 0.228E+01 0.122E-02 0.192E-02 -.121E-02
0.451E+02 -.511E+01 -.513E+01 -.501E+02 0.531E+01 0.675E+01 0.502E+01 -.306E+00 -.162E+01 -.562E-03 0.967E-03 -.155E-03
-.547E+01 0.409E+02 0.817E+01 0.586E+01 -.459E+02 -.970E+01 -.456E+00 0.508E+01 0.158E+01 0.358E-03 0.637E-03 0.721E-03
0.453E+02 -.920E+00 -.180E+01 -.504E+02 0.746E+00 0.283E+01 0.521E+01 0.821E-01 -.102E+01 -.655E-03 0.131E-02 -.493E-03
0.125E+02 -.358E+02 0.741E+01 -.133E+02 0.409E+02 -.944E+01 0.894E+00 -.505E+01 0.201E+01 -.296E-03 0.549E-02 -.241E-02
-.182E+02 -.235E+01 0.372E+02 0.212E+02 0.224E+01 -.417E+02 -.295E+01 0.785E-01 0.449E+01 0.106E-03 0.198E-02 -.332E-03
-.126E+01 0.130E+02 0.352E+02 0.130E+01 -.160E+02 -.397E+02 0.479E-01 0.297E+01 0.454E+01 0.529E-03 0.135E-02 0.265E-03
-.121E+02 0.534E+01 -.382E+02 0.150E+02 -.582E+01 0.427E+02 -.288E+01 0.390E+00 -.452E+01 -.156E-03 -.805E-03 -.177E-03
-.165E+02 -.328E+01 -.363E+02 0.197E+02 0.389E+01 0.407E+02 -.314E+01 -.662E+00 -.433E+01 0.212E-03 -.117E-03 0.759E-03
-.177E+02 -.115E+02 -.342E+02 0.209E+02 0.132E+02 0.382E+02 -.317E+01 -.174E+01 -.399E+01 0.170E-02 0.902E-04 0.828E-03
0.221E+01 0.163E+02 0.362E+02 -.248E+01 -.193E+02 -.407E+02 0.359E+00 0.297E+01 0.450E+01 -.130E-03 0.936E-03 -.708E-03
0.171E+02 -.593E+00 -.350E+02 -.201E+02 0.148E+00 0.394E+02 0.305E+01 0.538E+00 -.443E+01 0.187E-02 -.130E-02 -.219E-02
-.350E+01 0.122E+02 0.387E+02 0.410E+01 -.152E+02 -.432E+02 -.499E+00 0.297E+01 0.451E+01 -.199E-03 0.823E-03 -.117E-02
-.185E+02 -.544E+01 -.378E+02 0.220E+02 0.651E+01 0.426E+02 -.326E+01 -.103E+01 -.449E+01 0.295E-02 0.842E-03 0.487E-02
-----------------------------------------------------------------------------------------------
-.141E+01 0.109E+02 -.872E+01 0.231E-12 -.506E-13 -.213E-13 0.145E+01 -.110E+02 0.865E+01 -.199E-01 0.152E-01 -.498E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43267 1.30120 0.08418 0.155853 -0.032403 -0.076171
4.06806 1.02316 5.49079 -0.023944 0.055253 0.085705
1.11724 3.85599 1.83854 -0.027410 0.128234 0.021732
3.60230 3.48323 3.64038 -0.025765 -0.013505 0.036007
1.64946 1.31587 7.41403 0.036477 0.020008 -0.173231
3.90175 0.80148 12.99178 0.076068 0.120078 0.064045
0.98650 3.89743 9.14156 -0.080994 0.125508 -0.162829
3.41657 3.47494 11.03100 -0.075688 0.066297 -0.042885
1.58994 6.34247 -0.03634 -0.009815 -0.054139 0.005834
4.08147 6.04295 5.35911 -0.061578 -0.136743 -0.002257
0.97540 8.73451 1.87485 0.027291 0.247065 -0.117851
3.46099 8.43094 3.56051 0.116618 0.033615 0.058759
1.38266 6.42454 7.25869 -0.038411 -0.062164 -0.036428
4.00926 5.89014 12.81880 0.012776 -0.042498 0.013749
0.88828 8.76587 9.21425 0.001574 0.162778 0.034634
3.42105 8.30626 10.98395 0.008873 0.041464 0.162026
1.37322 11.22948 0.06645 0.017805 -0.032878 0.123353
4.08259 10.87567 5.43861 -0.064241 -0.036627 0.046794
0.79724 13.64843 1.98098 0.009875 0.018730 -0.029792
3.41881 13.27682 3.63363 0.124788 0.031005 -0.049674
1.42598 11.29708 7.42330 0.002109 -0.041277 0.062460
4.01814 10.76943 12.81463 -0.061906 -0.100501 -0.064441
1.14532 13.72384 9.35918 -0.065623 -0.067029 0.157881
3.64919 13.13684 11.03527 0.130836 0.025276 -0.045526
6.40960 1.38870 0.09624 0.068475 0.042187 -0.040256
8.87808 1.05318 5.52853 0.018387 -0.077364 0.090210
6.02398 3.95963 1.77640 -0.043164 0.086129 -0.057801
8.44693 3.49877 3.68548 -0.121097 -0.063463 0.008775
6.48617 1.46597 7.37373 0.013150 -0.009470 -0.009432
8.76139 0.84035 12.93706 -0.018064 0.024729 -0.134698
5.87868 4.01623 9.12294 -0.075603 0.138079 -0.016515
8.28976 3.55046 11.03756 -0.123704 -0.003924 -0.064151
6.41565 6.41777 14.58230 0.013601 0.034210 -0.012001
8.98269 5.90880 5.54454 0.102646 0.013412 -0.025738
5.83228 8.78485 1.71103 0.091992 0.046688 0.032652
8.41656 8.34209 3.69189 -0.006523 0.008489 0.015175
6.44715 6.41659 7.19616 0.023899 0.013656 0.001509
8.94039 5.91792 12.88831 -0.015045 -0.041384 -0.072821
5.90164 8.76330 9.15428 0.078744 0.151359 0.044145
8.32191 8.29465 11.01314 -0.005608 -0.032625 0.107023
6.43908 11.25926 0.00793 0.086636 -0.017568 -0.064037
8.87963 10.81797 5.54734 0.039053 -0.050302 0.088056
5.81714 13.70895 1.88182 -0.009545 0.134611 -0.000090
8.18455 13.30102 3.79600 0.014132 0.103870 -0.059663
6.47616 11.22003 7.37026 -0.013776 0.119914 0.033599
8.81088 10.72872 12.82719 0.037096 -0.095924 0.021796
6.00106 13.70192 9.17893 -0.057767 -0.009924 0.035385
8.45290 13.16627 11.02945 0.136578 -0.025069 -0.054286
11.22266 1.37065 0.03049 0.093617 -0.096993 0.010732
13.67427 0.91887 5.51766 -0.098583 -0.055872 -0.055693
10.92997 3.85681 1.83228 -0.014638 0.062548 0.023725
13.37153 3.40458 3.68641 -0.085314 -0.165312 -0.003647
11.33654 1.53665 7.36448 0.059802 0.083821 -0.052370
13.67314 0.88412 12.98662 -0.023345 -0.005137 -0.123190
10.79354 4.02102 9.20789 -0.094635 -0.009097 -0.018024
13.24053 3.56286 11.04344 -0.081784 0.127628 0.039340
11.38774 6.35261 0.02603 0.018218 0.040218 0.035479
13.71731 5.86278 5.51376 0.067048 -0.009107 0.030174
10.81835 8.82904 1.85247 0.129930 0.058603 0.014712
13.23660 8.32048 3.69432 -0.052436 -0.000153 0.044134
11.35249 6.42315 7.36246 0.030370 0.051919 0.005670
13.83453 5.95580 12.89091 0.120079 -0.045184 -0.037059
10.77654 8.83538 9.20088 0.036302 0.021303 0.036664
13.18726 8.42486 11.11721 0.001718 -0.001905 0.038603
11.12205 11.28993 -0.01395 0.225176 -0.019380 0.105234
13.73097 10.77069 5.57456 -0.038413 -0.045509 -0.013808
10.51190 13.65937 1.82902 -0.028556 -0.022231 0.007621
12.96148 13.22924 3.75063 -0.059383 0.025955 -0.026965
11.30639 11.24927 7.38204 0.002854 0.135345 0.068911
13.74742 10.88752 12.83300 -0.119912 -0.147989 0.151238
10.90942 13.73779 9.16387 -0.102979 -0.091808 0.028063
13.41155 13.27478 11.04604 0.083710 -0.084153 0.060349
1.06718 0.40677 1.38472 -0.019381 -0.033648 0.038177
3.91639 1.99143 4.20018 0.094213 0.054775 0.051032
1.34297 2.83939 0.58594 -0.021285 0.009542 0.069270
3.81152 4.49420 4.90026 0.011965 0.109625 0.043486
4.50420 3.76546 2.31636 0.023514 0.121443 0.007314
2.06780 3.53988 3.11848 -0.045039 -0.011061 -0.021905
3.14233 1.48005 6.74982 0.072904 -0.064339 -0.036018
1.78124 0.35986 8.75135 -0.073209 0.005418 -0.087269
1.20752 2.77393 7.98284 -0.028520 -0.091866 0.081695
3.74520 4.35399 12.36345 0.001099 0.008528 -0.065851
4.43208 3.68331 9.76995 0.007653 0.007639 0.073863
1.95606 3.87931 10.43250 0.032995 -0.035614 0.062564
2.93160 0.89641 -0.41382 -0.006635 0.014373 -0.071587
0.48173 1.12221 13.48899 0.001505 0.031995 0.030744
1.39878 5.32318 1.21231 0.047366 -0.031025 -0.026565
3.86818 6.91764 3.99206 -0.044290 0.046885 -0.051467
1.25039 7.79596 0.58759 0.040905 0.008054 -0.028984
3.75734 9.36913 4.87534 -0.112523 -0.024900 -0.046118
4.26046 8.87527 2.20294 -0.004437 0.084669 0.038292
1.88420 8.43317 3.18867 -0.054794 -0.012210 0.013935
0.56231 5.99992 5.90995 -0.026608 0.118287 0.013857
1.21863 5.31629 8.42410 -0.030721 -0.135693 -0.003403
3.73914 6.80362 11.50717 0.032326 0.015559 -0.023545
0.75503 7.77063 7.94446 -0.009600 0.066898 0.011241
3.59453 9.27133 12.30254 -0.032814 -0.028110 -0.126815
4.37395 8.67133 9.70904 0.046407 0.019183 -0.139905
1.90896 8.31015 10.39808 0.034033 -0.014893 -0.018528
3.11435 6.29752 14.11639 -0.052284 -0.013496 0.076355
0.64866 6.06006 13.39524 -0.004751 -0.004352 0.081816
1.31192 10.23346 1.35011 -0.060551 -0.079058 0.003687
3.92585 11.80533 4.09675 -0.083472 0.023195 0.022109
0.82193 12.64070 0.70880 -0.054307 0.009655 -0.053096
3.66871 14.27287 4.91198 -0.064916 -0.037089 -0.018286
4.24158 13.67613 2.29082 -0.026202 -0.073493 -0.008881
1.84950 13.28252 3.18459 -0.042960 0.023302 -0.021888
0.52935 10.96702 6.09912 0.012046 -0.025923 -0.064354
1.38312 10.18341 8.60520 0.028106 0.016056 -0.075265
4.06272 11.61162 11.39601 -0.007173 0.036086 0.041552
0.89641 12.66918 8.15688 -0.002634 -0.068655 -0.043348
3.96580 13.99792 12.39000 -0.027985 -0.013135 -0.005516
4.46615 13.67071 9.72945 0.073817 -0.062957 0.009846
2.07555 13.20364 10.60303 0.050859 0.002955 -0.120582
0.49986 10.71708 13.51099 0.029219 -0.001270 0.012379
6.09788 0.51485 1.42235 -0.038633 -0.166778 0.064755
8.59966 1.96349 4.20755 0.082079 0.081322 -0.014436
6.36727 2.94690 0.55242 0.000156 -0.027306 0.039027
8.68030 4.40749 5.01410 -0.005210 -0.076690 -0.102391
9.42147 3.81260 2.43096 0.006360 0.016012 -0.068185
6.95381 3.75768 3.09432 -0.001799 0.005298 0.027251
8.01502 1.46328 6.84203 -0.000953 -0.001769 0.001207
5.58749 1.02159 6.08322 -0.100776 0.045208 0.040973
6.32263 0.47305 8.65360 0.025310 0.070448 0.036124
6.18731 2.95274 7.93355 -0.039823 -0.055737 0.045273
8.66403 4.39632 12.38134 0.043735 0.070029 0.052010
9.34401 3.63430 9.79892 0.005923 0.068091 0.072273
6.90936 4.11064 10.36312 -0.038194 -0.006892 0.031213
7.89287 0.98430 -0.41573 0.001372 0.052697 0.013895
5.39410 1.16208 13.56668 -0.192079 0.011783 -0.155472
6.16776 5.45039 1.13988 0.121154 -0.173318 0.173554
8.90264 6.89449 4.26929 0.001217 -0.068486 -0.079083
5.97778 7.90834 0.32909 0.023317 0.056605 0.113247
8.54721 9.33672 4.98451 -0.015169 0.007003 -0.062195
9.28866 8.81904 2.39892 -0.009712 -0.013948 -0.045226
8.03184 6.23344 6.83936 -0.135349 0.085861 -0.059387
5.66877 6.16708 5.78606 0.018516 0.049102 0.022786
5.87033 5.45321 8.36567 0.055928 -0.047352 0.039925
8.74269 6.82415 11.54973 0.036670 -0.049977 0.025796
6.17691 7.91033 7.79166 -0.036822 -0.025264 -0.018291
8.38356 9.24180 12.33933 0.041089 0.028711 -0.063602
9.25228 8.72462 9.75387 0.056596 -0.016090 -0.132501
6.81023 8.29586 10.41920 -0.041265 -0.016584 -0.070632
7.97623 6.36600 14.12324 -0.060047 -0.028156 0.048789
5.56437 5.98969 13.27300 -0.019907 0.003740 -0.026787
6.34383 10.28570 1.30748 -0.055565 -0.055265 0.039095
8.57519 11.81519 4.30328 -0.040636 -0.045860 0.006305
6.08717 12.75010 0.58619 -0.002758 -0.069829 -0.016257
8.48035 14.26504 5.07498 -0.037517 0.090987 0.013655
9.04425 13.74548 2.49894 -0.016099 0.020221 0.004519
6.64440 13.32674 3.24038 0.070964 0.026498 0.076381
8.02643 11.14948 6.89834 -0.001041 -0.058728 -0.014720
5.61527 10.84561 6.03519 0.007061 -0.072121 -0.060159
6.19594 10.29879 8.68510 -0.029468 -0.056409 -0.031284
8.71433 11.62665 11.46932 0.019784 0.019354 0.018950
6.14699 12.73447 7.88371 0.071142 -0.069498 -0.053097
8.72124 14.02303 12.38284 -0.036130 0.059516 0.063946
9.41579 13.63114 9.80030 -0.028487 -0.071382 -0.008483
6.92924 13.31468 10.46137 0.114022 0.045282 -0.048406
7.92297 11.27220 14.07648 -0.035538 0.018914 0.032233
5.50152 10.75454 13.50230 -0.016371 -0.053707 0.002107
10.89873 0.42051 1.30801 -0.061764 -0.035616 -0.092394
13.74372 1.92453 4.23116 0.007968 0.044555 0.030811
11.08951 2.90599 0.52441 -0.127911 -0.003787 -0.003793
13.40578 4.35893 5.00229 0.086259 -0.037949 -0.018242
14.33531 3.82965 2.44581 0.071382 -0.027702 -0.051289
11.87258 3.39648 3.06305 0.009085 0.049414 0.033565
12.86091 1.48632 6.81323 0.003582 -0.003943 -0.004860
10.41663 1.18137 6.05852 -0.156129 0.001727 0.037406
11.13603 0.52924 8.63479 0.028119 0.014121 0.017528
11.10826 3.02987 7.96089 0.013152 -0.114169 -0.032419
13.60482 4.42741 12.37902 0.014853 0.028566 -0.092355
14.22024 3.75445 9.75824 0.072223 -0.033967 -0.019279
11.78464 4.03140 10.48170 -0.015711 -0.028375 0.059734
12.76448 1.07447 -0.40144 -0.104471 0.081279 0.006173
10.30091 1.13931 13.42523 0.039060 0.032018 -0.035050
11.24629 5.35778 1.30486 0.029296 -0.035909 -0.034890
13.39724 6.79869 4.22601 -0.001384 0.113893 0.018885
11.01250 7.82305 0.59343 0.048396 -0.029416 0.061079
13.55787 9.26792 4.98011 -0.041161 0.072031 -0.052308
14.16531 8.62231 2.38856 0.031364 -0.023022 0.026229
11.71202 8.49204 3.16845 0.017662 0.083698 -0.052341
12.90011 6.21385 6.89220 -0.087130 0.024065 0.009652
10.51863 6.02413 6.03607 -0.060459 -0.012506 0.054963
10.85475 5.52237 8.61029 0.047187 0.070804 0.036808
13.56624 6.91944 11.60562 0.005898 0.087372 0.060869
11.08236 7.94973 7.86227 -0.008912 -0.029171 0.023791
13.22935 9.39253 12.43001 -0.034328 0.007524 -0.069205
14.17680 8.93314 9.94111 -0.025977 0.017972 -0.094861
11.69629 8.42761 10.47682 -0.042004 -0.011053 -0.068782
12.90788 6.32282 14.17443 -0.012207 -0.002836 0.094595
10.45054 5.98997 13.47610 -0.029716 -0.021847 -0.014751
11.19801 10.29303 1.27164 -0.084397 -0.010199 0.004102
13.36815 11.77802 4.35423 -0.040284 -0.022052 0.046910
10.42518 12.66690 0.54258 -0.080349 0.095359 0.071955
12.90380 14.29607 4.97117 0.022367 -0.020864 -0.020129
14.04222 13.64946 2.61726 -0.017942 0.040705 0.058387
11.52777 13.13147 2.98520 0.115976 -0.003147 0.020345
12.84362 11.02766 6.91479 -0.031028 -0.025278 -0.034714
10.42618 10.90947 6.05410 -0.112693 -0.011455 -0.084401
11.00337 10.36784 8.71335 -0.022929 0.020702 -0.018749
13.80707 11.73108 11.41220 -0.042258 0.232187 -0.092152
11.06253 12.79129 7.85266 0.084923 -0.051970 -0.019500
13.53876 14.05521 12.47363 -0.121013 0.106485 0.017992
14.40838 14.02670 10.00532 0.075989 -0.116590 -0.130050
11.92871 13.34590 10.37873 0.073762 0.036978 0.042236
10.32716 10.68578 13.42392 -0.169875 0.005982 -0.088581
0.63291 0.50723 6.08709 0.082042 -0.104506 -0.016909
3.18300 1.75421 11.58619 -0.041363 -0.071917 0.015584
3.12314 6.74839 6.77980 -0.010752 0.063776 0.056948
3.10023 11.64300 6.79905 0.030122 0.079635 0.044509
2.99157 11.64351 14.08020 0.086726 0.118934 0.034294
7.98330 1.83840 11.58448 -0.058628 -0.129409 0.043937
6.73456 7.98043 3.09412 -0.124050 -0.046193 0.138497
12.99541 1.82250 11.54656 -0.051548 -0.086622 0.017889
12.77369 11.78679 14.11965 -0.363155 -0.186363 -0.255900
0.54736 14.17900 6.39216 0.102631 -0.061869 0.045925
2.11610 1.80902 11.87748 0.020540 -0.142406 -0.004147
3.11894 7.83189 6.55319 0.110527 -0.053288 -0.014483
2.97523 12.67120 6.40850 0.083462 0.006214 0.107683
2.69335 12.58925 13.59261 0.079979 -0.015461 0.003670
6.93567 1.90932 11.93426 0.002746 -0.100850 0.002246
6.84236 6.93384 2.75245 -0.064043 0.069361 0.059090
11.91102 1.80616 11.77397 0.069739 -0.090647 0.002539
12.57272 12.78310 13.70871 0.064821 0.068961 -0.022067
1.24357 0.49929 5.17199 0.082228 -0.033035 0.020523
3.18457 1.14001 10.67466 0.089883 -0.064239 -0.017249
3.72063 6.66174 7.70107 0.000173 -0.097727 -0.015135
3.74605 11.76555 7.67960 0.059075 -0.051451 0.040890
3.64712 11.98321 0.17061 0.026445 -0.078282 -0.028711
7.92101 1.22634 10.67421 0.086075 -0.066289 -0.072975
6.10531 7.89420 3.99177 -0.028898 0.092449 -0.059867
13.09994 1.21026 10.63813 0.100007 0.056541 0.013720
13.40033 11.96913 0.25992 0.238943 0.039824 0.343229
-----------------------------------------------------------------------------------
total drift: 0.027251 -0.037706 -0.075769
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.4844553895 eV
energy without entropy= -1773.6878797845 energy(sigma->0) = -1773.55226352
d Force = 0.7358962E-01[ 0.502E-01, 0.970E-01] d Energy = 0.7353864E-01 0.510E-04
d Force = 0.3217773E+01[ 0.368E+01, 0.276E+01] d Ewald = 0.3218128E+01-0.355E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.073539 1 .order -0.073590 -0.097008 -0.050171
(g-gl).g = 0.317E+00 g.g = 0.318E+00 gl.gl = 0.287E+00
g(Force) = 0.318E+00 g(Stress)= 0.000E+00 ortho =-0.175E-02
gamma = 1.10338
trial = 0.30686
opt step = 0.63556 (harmonic = 0.63556) maximal distance =0.03458651
next E = -1773.511377 (d E = -0.10046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.8462407E-01 (-0.6401462E+01)
number of electron 1151.9999779 magnetization
augmentation part 79.2507956 magnetization
free energy = -0.177339983845E+04 energy without entropy= -0.177360207052E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1227280E+00 (-0.1349024E+00)
number of electron 1151.9999779 magnetization
augmentation part 79.2654516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
0.8142
free energy = -0.177352256643E+04 energy without entropy= -0.177372528089E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7099318E-02 (-0.2405133E-02)
number of electron 1151.9999779 magnetization
augmentation part 79.2580213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
1.0058 1.7732
free energy = -0.177351546711E+04 energy without entropy= -0.177371824694E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4047241E-02 (-0.2216340E-02)
number of electron 1151.9999779 magnetization
augmentation part 79.2525678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
2.1194 0.9593 0.6197
free energy = -0.177351141987E+04 energy without entropy= -0.177371305902E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6669230E-05 (-0.1030486E-02)
number of electron 1151.9999779 magnetization
augmentation part 79.2538321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
2.1961 0.8213 0.6231 0.5771
free energy = -0.177351142654E+04 energy without entropy= -0.177371269418E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1406423E-03 (-0.1312949E-03)
number of electron 1151.9999779 magnetization
augmentation part 79.2538011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
2.2921 0.9322 0.9322 0.7876 0.4893
free energy = -0.177351128590E+04 energy without entropy= -0.177371228383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.6183423E-04 (-0.6245661E-04)
number of electron 1151.9999779 magnetization
augmentation part 79.2538007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
2.3906 1.1534 1.1534 0.7625 0.7625 0.4858
free energy = -0.177351122406E+04 energy without entropy= -0.177371162661E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1938423E-04 (-0.1152689E-04)
number of electron 1151.9999779 magnetization
augmentation part 79.2545501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1205
2.4253 1.2624 1.2624 0.9015 0.9015 0.5450 0.5450
free energy = -0.177351120468E+04 energy without entropy= -0.177371135981E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.1228113E-04 (-0.6252428E-05)
number of electron 1151.9999779 magnetization
augmentation part 79.2543257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.4689 1.6896 0.9835 0.9835 1.0628 0.5540 0.5187 0.5187
free energy = -0.177351119240E+04 energy without entropy= -0.177371067560E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.8209623E-05 (-0.3710508E-05)
number of electron 1151.9999779 magnetization
augmentation part 79.2543257 magnetization
free energy = -0.177351118419E+04 energy without entropy= -0.177371041503E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7242 2 -87.8006 3 -87.6922 4 -87.6896 5 -87.3366
6 -87.4560 7 -87.4467 8 -87.1606 9 -87.6459 10 -87.2965
11 -87.6169 12 -87.6699 13 -87.0495 14 -87.5641 15 -87.5253
16 -87.7279 17 -87.2284 18 -87.4005 19 -87.7252 20 -87.7965
21 -87.1883 22 -87.3573 23 -87.7020 24 -87.7482 25 -87.6846
26 -87.7180 27 -87.7418 28 -87.7002 29 -87.7835 30 -87.3165
31 -87.6186 32 -87.1259 33 -87.6405 34 -87.6214 35 -87.2654
36 -87.1802 37 -87.7260 38 -87.6412 39 -87.7682 40 -87.6580
41 -87.7504 42 -87.7147 43 -87.7659 44 -87.7214 45 -87.7351
46 -87.6949 47 -87.8103 48 -87.7490 49 -87.6843 50 -87.0953
51 -87.6444 52 -87.5688 53 -87.7110 54 -87.3954 55 -87.5238
56 -87.1734 57 -87.6871 58 -87.5673 59 -87.5620 60 -87.6343
61 -87.6239 62 -87.6402 63 -87.6887 64 -87.6200 65 -87.1524
66 -87.6883 67 -87.6315 68 -87.6441 69 -87.6691 70 -87.3089
71 -87.8528 72 -87.8193 73 -73.5728 74 -73.6095 75 -73.5737
76 -73.5414 77 -73.5795 78 -73.5331 79 -73.4632 80 -73.5791
81 -73.4839 82 -73.4514 83 -73.4996 84 -73.3062 85 -73.5411
86 -73.7053 87 -73.5052 88 -73.4304 89 -73.5423 90 -73.6335
91 -73.5142 92 -73.5803 93 -73.3492 94 -73.2859 95 -73.5022
96 -73.2626 97 -73.5542 98 -73.6093 99 -73.4987 100 -73.5225
101 -73.4969 102 -73.4507 103 -73.4957 104 -73.4987 105 -73.7692
106 -73.5868 107 -73.7263 108 -73.4842 109 -73.4109 110 -73.4734
111 -73.4634 112 -73.6168 113 -73.7207 114 -73.7173 115 -73.5028
116 -73.5799 117 -73.5928 118 -73.6245 119 -73.5979 120 -73.5795
121 -73.5997 122 -73.5423 123 -73.7090 124 -73.7323 125 -73.6280
126 -73.4347 127 -73.4243 128 -73.3224 129 -73.4548 130 -73.6913
131 -73.6189 132 -73.4070 133 -73.4480 134 -73.5278 135 -73.4465
136 -73.7051 137 -73.4721 138 -73.5624 139 -73.5205 140 -73.6205
141 -73.5699 142 -73.5478 143 -73.5787 144 -73.5828 145 -73.5139
146 -73.5021 147 -73.6463 148 -73.7189 149 -73.5979 150 -73.5310
151 -73.6345 152 -73.5908 153 -73.5450 154 -73.6025 155 -73.6101
156 -73.6621 157 -73.4646 158 -73.6821 159 -73.7287 160 -73.5825
161 -73.5442 162 -73.5932 163 -73.3132 164 -73.5591 165 -73.4471
166 -73.5380 167 -73.4869 168 -73.3650 169 -73.5901 170 -73.6869
171 -73.5670 172 -73.4899 173 -73.3915 174 -73.3790 175 -73.5487
176 -73.6053 177 -73.5549 178 -73.4662 179 -73.5380 180 -73.5758
181 -73.5602 182 -73.4913 183 -73.5607 184 -73.5281 185 -73.5455
186 -73.5699 187 -73.6171 188 -73.4756 189 -73.4391 190 -73.5400
191 -73.5382 192 -73.5481 193 -73.4121 194 -73.5779 195 -73.4536
196 -73.2912 197 -73.5628 198 -73.5828 199 -73.5485 200 -73.5809
201 -73.5288 202 -73.6140 203 -73.5955 204 -73.6013 205 -73.6858
206 -73.7900 207 -73.5208 208 -50.8538 209 -50.9442 210 -50.8966
211 -50.9173 212 -50.9452 213 -50.8971 214 -50.7911 215 -51.0120
216 -50.7712 217 -35.0488 218 -35.1217 219 -35.0410 220 -35.1593
221 -35.1865 222 -35.1067 223 -34.9696 224 -35.1305 225 -34.9974
226 -35.0217 227 -35.0524 228 -35.0021 229 -35.0477 230 -35.0102
231 -35.0152 232 -34.9536 233 -35.1246 234 -35.0446
E-fermi : 0.2733 XC(G=0): -8.4379 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2170 2.00000
2 -19.0628 2.00000
3 -19.0475 2.00000
4 -19.0164 2.00000
5 -18.9948 2.00000
6 -18.9747 2.00000
7 -18.9493 2.00000
8 -18.9020 2.00000
9 -18.8727 2.00000
10 -18.8582 2.00000
11 -18.8517 2.00000
12 -18.8388 2.00000
13 -18.8132 2.00000
14 -18.7987 2.00000
15 -18.7784 2.00000
16 -18.7459 2.00000
17 -18.7174 2.00000
18 -18.7103 2.00000
19 -18.7037 2.00000
20 -18.6843 2.00000
21 -18.6594 2.00000
22 -18.6422 2.00000
23 -18.6277 2.00000
24 -18.5813 2.00000
25 -18.5801 2.00000
26 -18.5637 2.00000
27 -18.5168 2.00000
28 -18.4733 2.00000
29 -18.4391 2.00000
30 -18.4193 2.00000
31 -18.4049 2.00000
32 -18.3604 2.00000
33 -18.3486 2.00000
34 -18.3226 2.00000
35 -18.3047 2.00000
36 -18.2624 2.00000
37 -18.2434 2.00000
38 -18.2194 2.00000
39 -18.1977 2.00000
40 -18.1282 2.00000
41 -18.1164 2.00000
42 -18.1043 2.00000
43 -18.0508 2.00000
44 -18.0161 2.00000
45 -17.9877 2.00000
46 -17.9652 2.00000
47 -17.9286 2.00000
48 -17.9050 2.00000
49 -17.8881 2.00000
50 -17.8790 2.00000
51 -17.8425 2.00000
52 -17.8296 2.00000
53 -17.7940 2.00000
54 -17.7813 2.00000
55 -17.7794 2.00000
56 -17.7548 2.00000
57 -17.7538 2.00000
58 -17.7324 2.00000
59 -17.7206 2.00000
60 -17.7023 2.00000
61 -17.6917 2.00000
62 -17.6575 2.00000
63 -17.6326 2.00000
64 -17.6229 2.00000
65 -17.5996 2.00000
66 -17.5938 2.00000
67 -17.5409 2.00000
68 -17.4861 2.00000
69 -17.4700 2.00000
70 -17.4480 2.00000
71 -17.4193 2.00000
72 -17.4080 2.00000
73 -17.3870 2.00000
74 -17.3677 2.00000
75 -17.3562 2.00000
76 -17.3516 2.00000
77 -17.3444 2.00000
78 -17.3398 2.00000
79 -17.3292 2.00000
80 -17.3188 2.00000
81 -17.3044 2.00000
82 -17.3020 2.00000
83 -17.2943 2.00000
84 -17.2905 2.00000
85 -17.2873 2.00000
86 -17.2821 2.00000
87 -17.2757 2.00000
88 -17.2691 2.00000
89 -17.2646 2.00000
90 -17.2587 2.00000
91 -17.2569 2.00000
92 -17.2547 2.00000
93 -17.2536 2.00000
94 -17.2425 2.00000
95 -17.2382 2.00000
96 -17.2356 2.00000
97 -17.2318 2.00000
98 -17.2204 2.00000
99 -17.2172 2.00000
100 -17.2154 2.00000
101 -17.2064 2.00000
102 -17.2031 2.00000
103 -17.1996 2.00000
104 -17.1952 2.00000
105 -17.1932 2.00000
106 -17.1872 2.00000
107 -17.1823 2.00000
108 -17.1748 2.00000
109 -17.1700 2.00000
110 -17.1667 2.00000
111 -17.1652 2.00000
112 -17.1591 2.00000
113 -17.1483 2.00000
114 -17.1401 2.00000
115 -17.1391 2.00000
116 -17.1357 2.00000
117 -17.1290 2.00000
118 -17.1268 2.00000
119 -17.1209 2.00000
120 -17.1163 2.00000
121 -17.1112 2.00000
122 -17.1104 2.00000
123 -17.1042 2.00000
124 -17.1001 2.00000
125 -17.0938 2.00000
126 -17.0878 2.00000
127 -17.0847 2.00000
128 -17.0728 2.00000
129 -17.0694 2.00000
130 -17.0659 2.00000
131 -17.0612 2.00000
132 -17.0440 2.00000
133 -16.9755 2.00000
134 -16.9438 2.00000
135 -16.9065 2.00000
136 -10.4863 2.00000
137 -10.4799 2.00000
138 -10.4267 2.00000
139 -10.4198 2.00000
140 -10.3696 2.00000
141 -10.3333 2.00000
142 -10.3151 2.00000
143 -10.2994 2.00000
144 -10.2853 2.00000
145 -9.1892 2.00000
146 -8.7476 2.00000
147 -8.7169 2.00000
148 -8.6816 2.00000
149 -8.6521 2.00000
150 -8.5609 2.00000
151 -8.5182 2.00000
152 -8.4075 2.00000
153 -8.3728 2.00000
154 -8.3277 2.00000
155 -8.3143 2.00000
156 -8.2882 2.00000
157 -8.2786 2.00000
158 -8.2131 2.00000
159 -8.1751 2.00000
160 -8.1544 2.00000
161 -8.1280 2.00000
162 -8.0899 2.00000
163 -8.0480 2.00000
164 -7.9507 2.00000
165 -7.9036 2.00000
166 -7.8732 2.00000
167 -7.8464 2.00000
168 -7.8385 2.00000
169 -7.8125 2.00000
170 -7.7281 2.00000
171 -7.6984 2.00000
172 -7.6549 2.00000
173 -7.5894 2.00000
174 -7.5355 2.00000
175 -7.4665 2.00000
176 -7.2613 2.00000
177 -7.2272 2.00000
178 -7.2061 2.00000
179 -7.1843 2.00000
180 -7.1305 2.00000
181 -7.1107 2.00000
182 -7.0788 2.00000
183 -7.0360 2.00000
184 -6.9488 2.00000
185 -6.9179 2.00000
186 -6.6647 2.00000
187 -6.6066 2.00000
188 -6.5975 2.00000
189 -6.5413 2.00000
190 -6.4887 2.00000
191 -6.4607 2.00000
192 -6.4499 2.00000
193 -6.4355 2.00000
194 -6.4105 2.00000
195 -6.3926 2.00000
196 -6.3544 2.00000
197 -6.2781 2.00000
198 -6.2591 2.00000
199 -6.2382 2.00000
200 -6.2024 2.00000
201 -6.1625 2.00000
202 -6.0899 2.00000
203 -6.0722 2.00000
204 -6.0495 2.00000
205 -6.0426 2.00000
206 -6.0072 2.00000
207 -5.9683 2.00000
208 -5.9316 2.00000
209 -5.9132 2.00000
210 -5.8783 2.00000
211 -5.7918 2.00000
212 -5.7547 2.00000
213 -5.7073 2.00000
214 -5.7014 2.00000
215 -5.6652 2.00000
216 -5.6055 2.00000
217 -5.4763 2.00000
218 -5.4533 2.00000
219 -5.4322 2.00000
220 -5.3847 2.00000
221 -5.3702 2.00000
222 -5.3491 2.00000
223 -5.3429 2.00000
224 -5.3318 2.00000
225 -5.3235 2.00000
226 -5.3011 2.00000
227 -5.2927 2.00000
228 -5.2815 2.00000
229 -5.2710 2.00000
230 -5.2531 2.00000
231 -5.2435 2.00000
232 -5.2305 2.00000
233 -5.2239 2.00000
234 -5.2137 2.00000
235 -5.1989 2.00000
236 -5.1976 2.00000
237 -5.1869 2.00000
238 -5.1826 2.00000
239 -5.1702 2.00000
240 -5.1476 2.00000
241 -5.1338 2.00000
242 -5.1302 2.00000
243 -5.1223 2.00000
244 -5.1208 2.00000
245 -5.1048 2.00000
246 -5.0997 2.00000
247 -5.0932 2.00000
248 -5.0865 2.00000
249 -5.0839 2.00000
250 -5.0736 2.00000
251 -5.0627 2.00000
252 -5.0551 2.00000
253 -5.0461 2.00000
254 -5.0438 2.00000
255 -5.0390 2.00000
256 -5.0233 2.00000
257 -5.0122 2.00000
258 -4.9998 2.00000
259 -4.9932 2.00000
260 -4.9829 2.00000
261 -4.9787 2.00000
262 -4.9638 2.00000
263 -4.9567 2.00000
264 -4.9427 2.00000
265 -4.9391 2.00000
266 -4.9306 2.00000
267 -4.9185 2.00000
268 -4.9155 2.00000
269 -4.9060 2.00000
270 -4.8886 2.00000
271 -4.8753 2.00000
272 -4.8704 2.00000
273 -4.8529 2.00000
274 -4.8405 2.00000
275 -4.8267 2.00000
276 -4.8091 2.00000
277 -4.7887 2.00000
278 -4.7613 2.00000
279 -4.7397 2.00000
280 -3.7414 2.00000
281 -3.6597 2.00000
282 -3.5998 2.00000
283 -3.5966 2.00000
284 -3.5600 2.00000
285 -3.5133 2.00000
286 -3.4977 2.00000
287 -3.4717 2.00000
288 -3.4415 2.00000
289 -3.4281 2.00000
290 -3.3947 2.00000
291 -3.3766 2.00000
292 -3.3483 2.00000
293 -3.3306 2.00000
294 -3.3123 2.00000
295 -3.2790 2.00000
296 -3.2751 2.00000
297 -3.2073 2.00000
298 -3.0470 2.00000
299 -3.0369 2.00000
300 -3.0287 2.00000
301 -3.0015 2.00000
302 -2.9918 2.00000
303 -2.9794 2.00000
304 -2.9741 2.00000
305 -2.9371 2.00000
306 -2.9338 2.00000
307 -2.9228 2.00000
308 -2.9089 2.00000
309 -2.9065 2.00000
310 -2.8961 2.00000
311 -2.8903 2.00000
312 -2.8849 2.00000
313 -2.8728 2.00000
314 -2.8668 2.00000
315 -2.8485 2.00000
316 -2.8470 2.00000
317 -2.8168 2.00000
318 -2.8091 2.00000
319 -2.7911 2.00000
320 -2.7863 2.00000
321 -2.7623 2.00000
322 -2.7386 2.00000
323 -2.7348 2.00000
324 -2.7317 2.00000
325 -2.7003 2.00000
326 -2.6927 2.00000
327 -2.6827 2.00000
328 -2.6596 2.00000
329 -2.6528 2.00000
330 -2.6278 2.00000
331 -2.6242 2.00000
332 -2.6095 2.00000
333 -2.5918 2.00000
334 -2.5874 2.00000
335 -2.5717 2.00000
336 -2.5579 2.00000
337 -2.5456 2.00000
338 -2.5382 2.00000
339 -2.5184 2.00000
340 -2.5106 2.00000
341 -2.5076 2.00000
342 -2.4941 2.00000
343 -2.4832 2.00000
344 -2.4708 2.00000
345 -2.4670 2.00000
346 -2.4567 2.00000
347 -2.4471 2.00000
348 -2.4370 2.00000
349 -2.4290 2.00000
350 -2.4128 2.00000
351 -2.3932 2.00000
352 -2.3850 2.00000
353 -2.3813 2.00000
354 -2.3767 2.00000
355 -2.3562 2.00000
356 -2.3417 2.00000
357 -2.3359 2.00000
358 -2.3276 2.00000
359 -2.3169 2.00000
360 -2.3072 2.00000
361 -2.2913 2.00000
362 -2.2802 2.00000
363 -2.2694 2.00000
364 -2.2534 2.00000
365 -2.2435 2.00000
366 -2.2288 2.00000
367 -2.2132 2.00000
368 -2.1999 2.00000
369 -2.1728 2.00000
370 -2.1632 2.00000
371 -2.1431 2.00000
372 -2.1386 2.00000
373 -2.1279 2.00000
374 -2.1154 2.00000
375 -2.1063 2.00000
376 -2.0952 2.00000
377 -2.0906 2.00000
378 -2.0800 2.00000
379 -2.0748 2.00000
380 -2.0634 2.00000
381 -2.0430 2.00000
382 -2.0404 2.00000
383 -2.0350 2.00000
384 -2.0264 2.00000
385 -2.0151 2.00000
386 -2.0023 2.00000
387 -1.9993 2.00000
388 -1.9891 2.00000
389 -1.9806 2.00000
390 -1.9759 2.00000
391 -1.9510 2.00000
392 -1.9412 2.00000
393 -1.9363 2.00000
394 -1.9271 2.00000
395 -1.9115 2.00000
396 -1.8995 2.00000
397 -1.8924 2.00000
398 -1.8802 2.00000
399 -1.8651 2.00000
400 -1.8602 2.00000
401 -1.8556 2.00000
402 -1.8514 2.00000
403 -1.8346 2.00000
404 -1.8263 2.00000
405 -1.8236 2.00000
406 -1.8151 2.00000
407 -1.8060 2.00000
408 -1.7958 2.00000
409 -1.7806 2.00000
410 -1.7745 2.00000
411 -1.7656 2.00000
412 -1.7645 2.00000
413 -1.7494 2.00000
414 -1.7345 2.00000
415 -1.7280 2.00000
416 -1.7146 2.00000
417 -1.7014 2.00000
418 -1.6888 2.00000
419 -1.6834 2.00000
420 -1.6785 2.00000
421 -1.6708 2.00000
422 -1.6649 2.00000
423 -1.6479 2.00000
424 -1.6392 2.00000
425 -1.6346 2.00000
426 -1.6247 2.00000
427 -1.6114 2.00000
428 -1.6044 2.00000
429 -1.6002 2.00000
430 -1.5854 2.00000
431 -1.5767 2.00000
432 -1.5702 2.00000
433 -1.5649 2.00000
434 -1.5579 2.00000
435 -1.5511 2.00000
436 -1.5326 2.00000
437 -1.5194 2.00000
438 -1.5124 2.00000
439 -1.4960 2.00000
440 -1.4798 2.00000
441 -1.4659 2.00000
442 -1.4563 2.00000
443 -1.4532 2.00000
444 -1.4279 2.00000
445 -1.4144 2.00000
446 -1.4079 2.00000
447 -1.3971 2.00000
448 -1.3747 2.00000
449 -1.3704 2.00000
450 -1.3657 2.00000
451 -1.3578 2.00000
452 -1.3509 2.00000
453 -1.3407 2.00000
454 -1.3236 2.00000
455 -1.3232 2.00000
456 -1.3144 2.00000
457 -1.2962 2.00000
458 -1.2904 2.00000
459 -1.2854 2.00000
460 -1.2694 2.00000
461 -1.2575 2.00000
462 -1.2471 2.00000
463 -1.2278 2.00000
464 -1.2157 2.00000
465 -1.2126 2.00000
466 -1.2085 2.00000
467 -1.2012 2.00000
468 -1.1824 2.00000
469 -1.1764 2.00000
470 -1.1540 2.00000
471 -1.1389 2.00000
472 -1.1237 2.00000
473 -1.1164 2.00000
474 -1.1059 2.00000
475 -1.0899 2.00000
476 -1.0782 2.00000
477 -1.0635 2.00000
478 -1.0532 2.00000
479 -1.0393 2.00000
480 -1.0117 2.00000
481 -1.0061 2.00000
482 -1.0009 2.00000
483 -0.9712 2.00000
484 -0.9643 2.00000
485 -0.9600 2.00000
486 -0.9361 2.00000
487 -0.9283 2.00000
488 -0.9138 2.00000
489 -0.9082 2.00000
490 -0.9015 2.00000
491 -0.8856 2.00000
492 -0.8806 2.00000
493 -0.8733 2.00000
494 -0.8630 2.00000
495 -0.8524 2.00000
496 -0.8338 2.00000
497 -0.8262 2.00000
498 -0.8174 2.00000
499 -0.8150 2.00000
500 -0.7950 2.00000
501 -0.7901 2.00000
502 -0.7854 2.00000
503 -0.7753 2.00000
504 -0.7580 2.00000
505 -0.7424 2.00000
506 -0.7384 2.00000
507 -0.7318 2.00000
508 -0.7286 2.00000
509 -0.7120 2.00000
510 -0.7091 2.00000
511 -0.6958 2.00000
512 -0.6879 2.00000
513 -0.6787 2.00000
514 -0.6741 2.00000
515 -0.6654 2.00000
516 -0.6576 2.00000
517 -0.6419 2.00000
518 -0.6265 2.00000
519 -0.6106 2.00000
520 -0.6099 2.00000
521 -0.6009 2.00000
522 -0.5906 2.00000
523 -0.5783 2.00000
524 -0.5678 2.00000
525 -0.5550 2.00000
526 -0.5516 2.00000
527 -0.5373 2.00000
528 -0.5220 2.00000
529 -0.5169 2.00000
530 -0.5103 2.00000
531 -0.4927 2.00000
532 -0.4849 2.00000
533 -0.4741 2.00000
534 -0.4491 2.00000
535 -0.4390 2.00001
536 -0.4294 2.00001
537 -0.4161 2.00001
538 -0.4128 2.00001
539 -0.4022 2.00002
540 -0.3953 2.00002
541 -0.3815 2.00004
542 -0.3637 2.00006
543 -0.3475 2.00010
544 -0.3443 2.00011
545 -0.3290 2.00018
546 -0.3152 2.00026
547 -0.3144 2.00026
548 -0.2986 2.00040
549 -0.2980 2.00041
550 -0.2840 2.00059
551 -0.2744 2.00075
552 -0.2689 2.00086
553 -0.2499 2.00136
554 -0.2411 2.00167
555 -0.2315 2.00208
556 -0.2052 2.00369
557 -0.2019 2.00396
558 -0.1815 2.00599
559 -0.1570 2.00950
560 -0.1468 2.01139
561 -0.1192 2.01801
562 -0.0964 2.02528
563 -0.0862 2.02906
564 -0.0812 2.03102
565 -0.0581 2.04090
566 -0.0465 2.04621
567 -0.0270 2.05517
568 0.0051 2.06738
569 0.0155 2.06975
570 0.0674 2.05588
571 0.0747 2.04878
572 0.0838 2.03758
573 0.1228 1.95393
574 0.1286 1.93555
575 0.1621 1.79858
576 0.1728 1.74319
577 5.6905 0.00000
578 6.6885 0.00000
579 6.7147 0.00000
580 6.7283 0.00000
581 6.7536 0.00000
582 6.8290 0.00000
583 6.8816 0.00000
584 7.3347 0.00000
585 7.4100 0.00000
586 7.4185 0.00000
587 7.4578 0.00000
588 7.4662 0.00000
589 7.4904 0.00000
590 7.5114 0.00000
591 7.5209 0.00000
592 7.5364 0.00000
593 7.5627 0.00000
594 7.5996 0.00000
595 7.6461 0.00000
596 7.8913 0.00000
597 7.9269 0.00000
598 7.9768 0.00000
599 7.9954 0.00000
600 8.0400 0.00000
601 8.0651 0.00000
602 8.0774 0.00000
603 8.1236 0.00000
604 8.1405 0.00000
605 8.1669 0.00000
606 8.1976 0.00000
607 8.2194 0.00000
608 8.2545 0.00000
609 8.2789 0.00000
610 8.3265 0.00000
611 8.3352 0.00000
612 8.3747 0.00000
613 8.3867 0.00000
614 8.4262 0.00000
615 8.4407 0.00000
616 8.4665 0.00000
617 8.5026 0.00000
618 8.5096 0.00000
619 8.5471 0.00000
620 8.5776 0.00000
621 8.6004 0.00000
622 8.6249 0.00000
623 8.6296 0.00000
624 8.6536 0.00000
625 8.6844 0.00000
626 8.7069 0.00000
627 8.7309 0.00000
628 8.7380 0.00000
629 8.7540 0.00000
630 8.7702 0.00000
631 8.7838 0.00000
632 8.8160 0.00000
633 8.8449 0.00000
634 8.8768 0.00000
635 8.8938 0.00000
636 8.9037 0.00000
637 8.9301 0.00000
638 8.9476 0.00000
639 8.9733 0.00000
640 8.9833 0.00000
641 9.0051 0.00000
642 9.0197 0.00000
643 9.0534 0.00000
644 9.0590 0.00000
645 9.0762 0.00000
646 9.0852 0.00000
647 9.0948 0.00000
648 9.1100 0.00000
649 9.1400 0.00000
650 9.1524 0.00000
651 9.1783 0.00000
652 9.1845 0.00000
653 9.2058 0.00000
654 9.2283 0.00000
655 9.2317 0.00000
656 9.2524 0.00000
657 9.2699 0.00000
658 9.2821 0.00000
659 9.2964 0.00000
660 9.3163 0.00000
661 9.3271 0.00000
662 9.3359 0.00000
663 9.3429 0.00000
664 9.3684 0.00000
665 9.3797 0.00000
666 9.3906 0.00000
667 9.4056 0.00000
668 9.4262 0.00000
669 9.4363 0.00000
670 9.4597 0.00000
671 9.4644 0.00000
672 9.4832 0.00000
673 9.5020 0.00000
674 9.5121 0.00000
675 9.5241 0.00000
676 9.5380 0.00000
677 9.5525 0.00000
678 9.5540 0.00000
679 9.5807 0.00000
680 9.6003 0.00000
681 9.6041 0.00000
682 9.6169 0.00000
683 9.6278 0.00000
684 9.6407 0.00000
685 9.6588 0.00000
686 9.6667 0.00000
687 9.6892 0.00000
688 9.7022 0.00000
689 9.7076 0.00000
690 9.7310 0.00000
691 9.7415 0.00000
692 9.7479 0.00000
693 9.7679 0.00000
694 9.7746 0.00000
695 9.7878 0.00000
696 9.8005 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.902 26.375 0.000 -0.002 -0.001 0.000 -0.003 -0.002
26.375 36.808 0.000 -0.003 -0.001 0.001 -0.005 -0.002
0.000 0.000 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.897
0.000 0.001 7.898 -0.001 0.000 14.737 -0.001 0.001
-0.003 -0.005 -0.001 7.898 -0.000 -0.001 14.737 -0.000
-0.002 -0.002 0.000 -0.000 7.897 0.001 -0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.284 -7.036 0.183 0.181 0.119 -0.072 -0.072 -0.047
-7.036 3.857 -0.117 -0.103 -0.078 0.043 0.040 0.029
0.183 -0.117 6.070 0.036 -0.241 -2.000 -0.010 0.093
0.181 -0.103 0.036 6.505 -0.085 -0.010 -2.176 0.029
0.119 -0.078 -0.241 -0.085 5.735 0.093 0.029 -1.872
-0.072 0.043 -2.000 -0.010 0.093 0.679 0.003 -0.035
-0.072 0.040 -0.010 -2.176 0.029 0.003 0.748 -0.011
-0.047 0.029 0.093 0.029 -1.872 -0.035 -0.011 0.631
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13844.49983-13511.89757-11133.59229 162.17930 353.08503 161.99872
Hartree 9376.62030 9495.98796 10041.48629 74.31433 167.81540 64.20312
E(xc) -5307.43274 -5306.75521 -5304.08414 0.15653 0.32401 0.15677
Local -12358.01711-12766.22445-15482.05012 -231.22207 -496.39607 -211.42849
n-local -1146.83319 -1148.80036 -1058.27251 2.83755 3.79541 2.03771
augment 587.60835 586.37706 566.62119 -0.59393 -1.71624 -0.98558
Kinetic 21246.32793 21200.11176 20836.66151 -8.35891 -40.38542 -21.59684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5802862 -22.5548106 -104.5840624 -0.6872087 -13.4778761 -5.6145894
in kB -8.8184785 -11.3137586 -52.4605971 -0.3447120 -6.7606614 -2.8163442
external PRESSURE = -24.1976114 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.349E+00 -.142E+02 0.112E+02 0.595E+00 0.143E+02 -.103E+02 -.328E-01 -.214E+00 -.894E+00 -.381E-03 0.667E-02 0.460E-02
0.744E+01 -.687E+01 -.551E+01 -.822E+01 0.824E+01 0.590E+01 0.650E+00 -.143E+01 -.259E+00 0.910E-03 0.516E-02 -.352E-02
0.528E+01 0.139E+01 0.408E+01 -.495E+01 -.930E+00 -.375E+01 -.334E+00 -.411E+00 -.394E+00 -.179E-02 0.414E-02 -.366E-03
0.124E+02 -.442E+01 -.126E+02 -.127E+02 0.425E+01 0.121E+02 0.303E+00 0.101E+00 0.631E+00 -.297E-02 0.925E-03 -.478E-02
0.448E+02 -.296E+01 0.394E+02 -.464E+02 0.128E+01 -.420E+02 0.160E+01 0.164E+01 0.235E+01 0.103E-03 0.146E-02 -.290E-02
0.662E+01 -.517E+02 0.417E+02 -.900E+01 0.538E+02 -.448E+02 0.246E+01 -.213E+01 0.307E+01 -.299E-03 0.223E-02 0.358E-02
0.254E+01 0.150E+02 0.979E+01 -.183E+01 -.135E+02 -.872E+01 -.902E+00 -.148E+01 -.125E+01 -.673E-03 0.993E-03 0.552E-03
-.109E+02 0.533E+02 -.220E+02 0.924E+01 -.571E+02 0.230E+02 0.150E+01 0.390E+01 -.963E+00 0.113E-02 0.300E-02 0.452E-02
-.162E+01 0.834E+01 0.251E+01 0.883E+00 -.801E+01 -.244E+01 0.863E+00 -.512E+00 -.159E+00 -.307E-02 -.233E-02 0.247E-02
0.551E+02 0.992E+01 -.518E+02 -.565E+02 -.758E+01 0.537E+02 0.138E+01 -.236E+01 -.199E+01 -.240E-02 -.569E-02 -.475E-02
0.116E+02 0.314E+01 0.234E+01 -.109E+02 -.248E+01 -.234E+01 -.759E+00 -.399E+00 0.665E-02 -.404E-02 -.722E-02 -.499E-02
0.972E+01 -.999E+01 -.637E+01 -.103E+02 0.842E+01 0.561E+01 0.784E+00 0.163E+01 0.884E+00 -.521E-02 -.588E-02 -.404E-02
-.653E+02 0.321E+01 0.256E+02 0.685E+02 -.299E+01 -.259E+02 -.319E+01 -.340E+00 0.414E+00 -.161E-02 -.967E-03 -.236E-02
0.989E+01 0.140E+02 -.709E+00 -.951E+01 -.144E+02 0.408E+00 -.461E+00 0.296E+00 0.228E+00 -.232E-02 0.159E-02 0.518E-02
-.662E+01 0.626E+01 0.292E+01 0.651E+01 -.602E+01 -.336E+01 0.181E+00 -.492E-02 0.298E+00 -.186E-02 -.783E-03 0.459E-02
0.129E+02 -.812E+01 -.403E+01 -.130E+02 0.664E+01 0.368E+01 0.145E+00 0.152E+01 0.450E+00 -.860E-03 -.245E-02 0.499E-02
-.472E+02 0.104E+02 0.218E+02 0.511E+02 -.974E+01 -.232E+02 -.384E+01 -.641E+00 0.168E+01 -.164E-02 -.451E-02 -.109E-02
0.425E+02 0.285E+01 -.411E+02 -.449E+02 -.399E+00 0.438E+02 0.237E+01 -.244E+01 -.277E+01 -.342E-03 0.266E-03 -.685E-03
-.614E+01 0.151E+01 -.104E+02 0.511E+01 -.140E+01 0.924E+01 0.109E+01 0.273E-01 0.109E+01 -.142E-02 0.364E-02 -.112E-02
0.272E+02 0.652E+00 -.794E+01 -.254E+02 -.153E+01 0.661E+01 -.178E+01 0.838E+00 0.126E+01 -.461E-03 0.436E-02 -.200E-02
-.484E+02 0.662E+01 0.253E+02 0.528E+02 -.591E+01 -.264E+02 -.454E+01 -.654E+00 0.112E+01 -.357E-02 -.714E-03 0.121E-02
0.474E+02 0.311E+01 -.415E+02 -.493E+02 -.466E+00 0.436E+02 0.171E+01 -.256E+01 -.214E+01 -.115E-02 -.339E-02 0.341E-03
-.416E+00 -.872E+01 0.449E+01 -.236E+00 0.883E+01 -.512E+01 0.631E+00 -.174E+00 0.592E+00 -.125E-02 -.273E-03 0.116E-02
0.102E+02 -.496E+01 -.815E+00 -.938E+01 0.375E+01 0.105E+01 -.770E+00 0.129E+01 -.425E+00 0.161E-03 -.865E-03 0.179E-02
0.782E+01 -.195E+02 0.150E+02 -.689E+01 0.188E+02 -.143E+02 -.742E+00 0.670E+00 -.676E+00 -.366E-03 0.410E-02 0.319E-02
-.144E+02 0.851E-01 0.325E+01 0.132E+02 0.342E+00 -.229E+01 0.119E+01 -.527E+00 -.914E+00 0.132E-02 0.221E-02 -.170E-02
0.207E+01 -.683E+00 0.925E+01 -.242E+01 0.196E+00 -.923E+01 0.333E+00 0.580E+00 -.179E-01 -.167E-02 -.436E-03 -.531E-03
0.261E+00 0.331E+01 0.335E+01 0.128E-01 -.299E+01 -.362E+01 -.427E+00 -.450E+00 0.420E+00 0.193E-02 -.178E-02 -.368E-02
0.140E+02 -.899E+01 -.922E+01 -.126E+02 0.941E+01 0.906E+01 -.137E+01 -.454E+00 0.239E+00 0.176E-02 0.935E-03 -.232E-02
0.859E+00 -.511E+02 0.538E+02 -.364E+01 0.528E+02 -.559E+02 0.291E+01 -.166E+01 0.205E+01 -.399E-03 0.131E-02 0.227E-02
0.120E+02 0.115E+02 -.430E+01 -.114E+02 -.112E+02 0.517E+01 -.694E+00 -.113E+00 -.845E+00 0.207E-03 -.600E-03 0.344E-03
-.253E+01 0.577E+02 -.287E+02 0.149E+01 -.620E+02 0.293E+02 0.904E+00 0.433E+01 -.568E+00 -.145E-03 0.185E-02 0.264E-02
-.861E+01 0.388E+01 -.401E+01 0.771E+01 -.370E+01 0.322E+01 0.894E+00 -.184E+00 0.840E+00 -.801E-03 -.335E-02 -.174E-02
0.101E+02 0.768E+01 -.402E+01 -.842E+01 -.712E+01 0.274E+01 -.158E+01 -.581E+00 0.120E+01 0.237E-02 -.565E-02 -.101E-02
-.215E+02 0.872E+01 -.365E+02 0.240E+02 -.107E+02 0.398E+02 -.240E+01 0.204E+01 -.327E+01 -.193E-02 -.289E-02 -.777E-02
0.484E+02 -.116E+02 0.265E+02 -.525E+02 0.959E+01 -.279E+02 0.411E+01 0.192E+01 0.128E+01 0.619E-02 0.107E-02 -.235E-02
-.456E+01 0.704E+01 -.164E+01 0.324E+01 -.748E+01 0.131E+01 0.131E+01 0.484E+00 0.406E+00 -.947E-05 -.233E-02 0.561E-03
-.898E+01 0.148E+02 -.755E+01 0.868E+01 -.153E+02 0.733E+01 0.308E+00 0.321E+00 0.169E-01 0.199E-02 0.129E-02 0.485E-02
0.149E+02 0.277E+01 0.156E+01 -.143E+02 -.251E+01 -.117E+01 -.540E+00 -.880E-01 -.403E+00 -.547E-04 -.132E-02 0.437E-02
0.188E+01 0.455E+01 -.108E+01 -.161E+01 -.502E+01 0.108E+01 -.292E+00 0.471E+00 -.455E-01 0.151E-02 -.994E-03 0.329E-02
0.681E+01 -.565E+01 -.627E+01 -.656E+01 0.408E+01 0.598E+01 -.211E+00 0.161E+01 0.345E+00 0.786E-04 -.588E-03 -.242E-02
-.523E+01 0.376E+01 0.936E+01 0.490E+01 -.406E+01 -.899E+01 0.342E+00 0.280E+00 -.249E+00 0.474E-02 0.198E-02 0.406E-03
-.232E+01 0.658E+01 0.543E+01 0.113E+01 -.520E+01 -.502E+01 0.123E+01 -.137E+01 -.379E+00 0.840E-03 0.448E-02 -.117E-02
0.132E+02 0.332E+01 -.102E+02 -.113E+02 -.331E+01 0.925E+01 -.198E+01 0.209E+00 0.875E+00 0.260E-02 0.322E-02 0.418E-03
0.926E+01 0.280E+01 -.246E+00 -.866E+01 -.262E+01 -.180E+00 -.694E+00 -.635E-01 0.498E+00 0.288E-02 0.126E-02 0.166E-02
-.591E+01 0.373E+01 0.611E+00 0.618E+01 -.429E+01 -.502E+00 -.186E+00 0.564E+00 -.463E-01 0.603E-03 -.300E-02 -.604E-03
-.230E+00 -.113E+02 -.251E+01 -.334E-01 0.114E+02 0.222E+01 0.282E+00 -.292E+00 0.304E+00 0.188E-02 0.173E-02 0.598E-03
-.198E+00 -.114E+02 0.464E+01 0.985E+00 0.111E+02 -.351E+01 -.752E+00 0.344E+00 -.123E+01 0.149E-02 -.310E-03 -.917E-03
-.151E+01 -.139E+02 0.117E+02 0.226E+01 0.140E+02 -.112E+02 -.691E+00 -.296E+00 -.479E+00 0.927E-03 0.524E-02 0.539E-02
-.623E+02 0.109E+00 -.239E+02 0.661E+02 -.896E+00 0.254E+02 -.387E+01 0.661E+00 -.157E+01 -.315E-02 0.444E-02 -.423E-02
-.224E+01 -.359E+01 0.103E+02 0.279E+01 0.343E+01 -.989E+01 -.696E+00 0.974E-01 -.415E+00 0.407E-02 0.274E-02 0.525E-03
-.158E+02 0.914E+00 -.340E+00 0.154E+02 -.173E+01 0.536E+00 0.382E+00 0.548E+00 -.496E-01 0.161E-03 0.317E-02 -.496E-02
-.234E+01 -.386E+01 -.105E+02 0.408E+01 0.418E+01 0.100E+02 -.159E+01 -.272E+00 0.498E+00 -.768E-03 -.972E-03 -.335E-02
-.531E+01 -.584E+02 0.434E+02 0.283E+01 0.597E+02 -.457E+02 0.252E+01 -.130E+01 0.209E+01 0.650E-03 0.291E-02 0.471E-02
-.133E+01 0.168E+02 -.566E+01 0.150E+01 -.162E+02 0.679E+01 -.401E+00 -.685E+00 -.108E+01 -.547E-03 -.638E-03 -.855E-03
-.210E+02 0.544E+02 -.278E+02 0.192E+02 -.581E+02 0.280E+02 0.177E+01 0.386E+01 -.250E+00 0.670E-03 0.412E-02 0.507E-02
-.830E+01 0.593E+01 -.640E+00 0.790E+01 -.574E+01 0.522E+00 0.478E+00 -.211E+00 0.789E-01 0.360E-02 -.241E-02 0.189E-02
-.149E+02 0.108E+02 -.227E+01 0.161E+02 -.110E+02 0.147E+01 -.103E+01 0.369E+00 0.803E+00 -.188E-02 -.329E-02 -.750E-02
0.112E+00 0.253E+01 0.813E+01 -.954E-01 -.195E+01 -.776E+01 -.466E-02 -.303E+00 -.327E+00 0.481E-02 -.504E-02 -.316E-02
-.126E+02 -.405E+01 0.470E+01 0.119E+02 0.324E+01 -.474E+01 0.801E+00 0.862E+00 -.452E-01 0.698E-03 -.380E-02 -.422E-02
-.232E+02 -.586E+01 -.883E+01 0.217E+02 0.459E+01 0.818E+01 0.156E+01 0.126E+01 0.707E+00 0.273E-02 0.107E-02 -.162E-02
-.666E+01 0.112E+02 -.457E+00 0.669E+01 -.115E+02 0.687E+00 0.106E+00 0.260E+00 -.309E+00 0.840E-03 0.211E-02 0.796E-02
-.340E+01 0.525E+01 -.136E+01 0.364E+01 -.438E+01 0.178E+01 -.289E+00 -.836E+00 -.349E+00 0.130E-02 0.103E-02 0.164E-02
-.314E+01 0.889E+01 -.110E+02 0.367E+01 -.841E+01 0.105E+02 -.476E+00 -.392E+00 0.432E+00 0.795E-04 -.252E-02 0.364E-02
-.537E+02 0.363E+01 0.188E+02 0.579E+02 -.226E+01 -.198E+02 -.399E+01 -.140E+01 0.120E+01 0.198E-02 -.310E-02 0.283E-03
-.174E+02 0.252E+01 0.800E+01 0.175E+02 -.213E+01 -.734E+01 -.231E-01 -.363E+00 -.656E+00 -.394E-02 -.146E-02 -.207E-02
-.139E+02 -.495E+01 0.300E+01 0.131E+02 0.473E+01 -.293E+01 0.758E+00 0.204E+00 -.161E+00 0.109E-02 0.348E-02 0.152E-02
0.227E+01 0.257E+01 -.372E+01 -.894E+00 -.150E+01 0.417E+01 -.143E+01 -.101E+01 -.514E+00 -.147E-02 0.928E-03 0.459E-03
-.546E+01 -.744E+01 -.225E+01 0.610E+01 0.719E+01 0.228E+01 -.767E+00 0.308E+00 0.724E-01 0.376E-04 0.290E-03 0.129E-03
0.218E+02 -.752E+01 -.350E+02 -.237E+02 0.901E+01 0.383E+02 0.190E+01 -.167E+01 -.299E+01 0.703E-03 -.355E-02 0.129E-02
-.559E+01 -.125E+02 -.675E+01 0.529E+01 0.123E+02 0.586E+01 0.253E+00 0.231E-01 0.949E+00 -.397E-03 -.575E-03 -.180E-02
0.998E+01 0.778E+01 0.107E+02 -.848E+01 -.700E+01 -.990E+01 -.143E+01 -.897E+00 -.777E+00 -.170E-02 -.244E-02 -.949E-03
0.924E+01 -.594E+02 -.630E+02 -.113E+02 0.716E+02 0.779E+02 0.206E+01 -.123E+02 -.148E+02 -.104E-02 0.108E-01 0.147E-02
0.230E+01 0.233E+02 0.524E+02 0.125E+01 -.340E+02 -.683E+02 -.348E+01 0.108E+02 0.159E+02 -.658E-03 0.749E-02 -.621E-02
-.883E+01 -.507E+02 0.785E+02 0.116E+02 0.629E+02 -.936E+02 -.280E+01 -.120E+02 0.153E+02 -.175E-02 0.110E-01 0.707E-02
0.378E+02 0.335E+02 -.101E+03 -.388E+02 -.437E+02 0.118E+03 0.101E+01 0.103E+02 -.164E+02 -.336E-02 -.513E-02 -.935E-02
0.618E+02 -.716E+01 0.768E+02 -.751E+02 0.901E+01 -.932E+02 0.134E+02 -.172E+01 0.163E+02 -.543E-02 0.442E-03 -.219E-02
0.544E+02 0.200E+02 -.810E+02 -.671E+02 -.254E+02 0.967E+02 0.127E+02 0.533E+01 -.158E+02 -.463E-02 0.415E-02 -.660E-02
-.287E+01 -.733E+02 -.546E+02 0.129E+02 0.862E+02 0.674E+02 -.997E+01 -.129E+02 -.129E+02 0.196E-02 0.416E-02 -.586E-02
-.410E+02 -.621E+02 -.328E+02 0.567E+02 0.718E+02 0.450E+02 -.158E+02 -.976E+01 -.123E+02 0.183E-03 0.595E-03 -.584E-03
0.242E+02 -.219E+02 0.725E+02 -.288E+02 0.294E+02 -.847E+02 0.455E+01 -.745E+01 0.123E+02 -.486E-03 0.266E-03 -.517E-02
0.403E+01 0.966E+02 -.720E+02 -.315E+01 -.111E+03 0.893E+02 -.862E+00 0.146E+02 -.174E+02 -.109E-02 0.631E-02 0.979E-02
0.472E+02 0.312E+02 0.378E+02 -.573E+02 -.337E+02 -.498E+02 0.102E+02 0.253E+01 0.120E+02 0.157E-02 0.123E-02 0.202E-02
0.331E+02 -.159E+02 -.687E+02 -.420E+02 0.242E+02 0.840E+02 0.906E+01 -.831E+01 -.152E+02 0.916E-03 0.416E-02 0.652E-02
-.418E+02 -.444E+01 -.441E+02 0.535E+02 -.169E+01 0.602E+02 -.117E+02 0.614E+01 -.162E+02 -.792E-03 0.742E-02 0.498E-02
-.294E+02 -.378E+02 0.907E+02 0.409E+02 0.388E+02 -.107E+03 -.116E+02 -.987E+00 0.158E+02 0.111E-02 0.629E-02 0.746E-02
-.380E+01 -.249E+02 -.520E+02 0.559E+01 0.350E+02 0.650E+02 -.175E+01 -.101E+02 -.130E+02 -.496E-02 -.947E-03 -.132E-03
0.202E+02 0.671E+02 0.585E+02 -.167E+02 -.811E+02 -.764E+02 -.347E+01 0.141E+02 0.178E+02 -.744E-02 -.111E-01 -.650E-02
0.975E+01 -.404E+02 0.646E+02 -.111E+02 0.518E+02 -.788E+02 0.135E+01 -.113E+02 0.142E+02 -.405E-02 -.102E-01 -.295E-02
0.303E+02 0.198E+02 -.824E+02 -.305E+02 -.308E+02 0.968E+02 0.937E-01 0.110E+02 -.144E+02 -.385E-02 -.386E-02 -.197E-02
0.446E+02 -.478E+02 0.784E+02 -.582E+02 0.581E+02 -.957E+02 0.136E+02 -.103E+02 0.173E+02 -.770E-02 -.632E-02 -.826E-02
0.586E+02 0.261E+02 -.915E+02 -.732E+02 -.321E+02 0.111E+03 0.144E+02 0.609E+01 -.191E+02 -.818E-02 -.915E-02 -.936E-02
-.104E+03 0.375E+02 0.788E+02 0.120E+03 -.427E+02 -.975E+02 -.162E+02 0.531E+01 0.187E+02 -.448E-02 -.423E-02 -.105E-01
-.282E+02 -.136E+02 -.189E+02 0.296E+02 0.218E+02 0.275E+02 -.148E+01 -.813E+01 -.881E+01 -.152E-02 0.133E-02 -.119E-02
0.988E+01 0.520E+02 0.708E+02 -.910E+01 -.644E+02 -.872E+02 -.751E+00 0.124E+02 0.164E+02 -.206E-02 0.941E-03 0.935E-02
0.348E+02 -.169E+02 0.590E+02 -.503E+02 0.226E+02 -.714E+02 0.155E+02 -.562E+01 0.125E+02 -.379E-02 -.276E-03 0.153E-02
0.476E+02 0.241E+02 -.868E+02 -.525E+02 -.352E+02 0.103E+03 0.483E+01 0.110E+02 -.159E+02 -.232E-02 -.665E-02 0.368E-02
0.626E+02 -.186E+02 0.707E+02 -.750E+02 0.241E+02 -.848E+02 0.125E+02 -.545E+01 0.140E+02 -.123E-02 -.238E-02 0.796E-02
0.399E+02 0.412E+02 -.560E+02 -.508E+02 -.506E+02 0.683E+02 0.110E+02 0.933E+01 -.123E+02 -.153E-02 -.164E-02 0.922E-02
-.291E+02 -.159E+02 -.662E+02 0.419E+02 0.232E+02 0.812E+02 -.130E+02 -.733E+01 -.149E+02 -.622E-02 -.197E-02 0.406E-02
-.414E+02 0.266E+02 0.697E+02 0.541E+02 -.302E+02 -.863E+02 -.128E+02 0.359E+01 0.166E+02 -.119E-02 0.211E-02 0.106E-01
-.246E+02 -.450E+02 -.456E+02 0.304E+02 0.563E+02 0.612E+02 -.584E+01 -.114E+02 -.156E+02 -.510E-02 -.907E-02 -.454E-02
-.263E+01 0.640E+02 0.507E+02 0.100E+02 -.765E+02 -.674E+02 -.746E+01 0.125E+02 0.168E+02 -.914E-03 0.294E-02 -.272E-02
0.279E+02 -.116E+02 0.582E+02 -.375E+02 0.180E+02 -.719E+02 0.956E+01 -.646E+01 0.136E+02 -.166E-02 -.989E-03 -.774E-03
0.282E+02 0.234E+02 -.643E+02 -.307E+02 -.329E+02 0.778E+02 0.247E+01 0.953E+01 -.134E+02 0.913E-03 0.911E-02 -.341E-02
0.732E+02 -.306E+02 0.824E+02 -.883E+02 0.386E+02 -.101E+03 0.150E+02 -.809E+01 0.189E+02 0.244E-03 0.783E-02 -.217E-02
0.497E+02 0.353E+02 -.734E+02 -.607E+02 -.426E+02 0.881E+02 0.111E+02 0.732E+01 -.147E+02 -.299E-02 0.542E-02 -.366E-02
-.845E+02 0.119E+02 0.740E+02 0.987E+02 -.141E+02 -.897E+02 -.143E+02 0.222E+01 0.156E+02 -.806E-02 -.180E-02 -.116E-02
-.566E+02 -.270E+02 -.267E+02 0.659E+02 0.337E+02 0.384E+02 -.932E+01 -.683E+01 -.117E+02 -.368E-02 -.235E-02 0.535E-02
-.177E+02 0.638E+02 0.699E+02 0.267E+02 -.798E+02 -.886E+02 -.903E+01 0.159E+02 0.188E+02 -.626E-03 -.356E-02 0.295E-02
0.573E+02 -.143E+02 0.539E+02 -.733E+02 0.183E+02 -.641E+02 0.160E+02 -.407E+01 0.101E+02 -.467E-02 -.356E-03 0.174E-02
-.279E+02 0.130E+01 -.605E+02 0.361E+02 -.129E+02 0.758E+02 -.827E+01 0.118E+02 -.152E+02 0.223E-03 0.231E-03 0.218E-02
0.529E+02 -.547E+02 0.625E+02 -.677E+02 0.646E+02 -.777E+02 0.147E+02 -.100E+02 0.153E+02 0.151E-02 0.143E-02 0.225E-02
0.542E+02 0.414E+02 -.724E+02 -.672E+02 -.505E+02 0.885E+02 0.132E+02 0.915E+01 -.161E+02 -.699E-03 -.164E-02 0.285E-02
-.549E+02 0.645E+02 0.488E+02 0.665E+02 -.782E+02 -.610E+02 -.117E+02 0.137E+02 0.120E+02 -.179E-03 -.831E-02 0.124E-02
0.927E+01 -.688E+02 -.666E+02 -.997E+01 0.825E+02 0.846E+02 0.690E+00 -.136E+02 -.180E+02 -.613E-03 0.810E-02 0.127E-02
0.406E+01 0.380E+02 0.733E+02 -.650E+01 -.511E+02 -.899E+02 0.251E+01 0.132E+02 0.165E+02 0.257E-02 0.326E-02 -.289E-02
-.193E+02 -.467E+02 0.867E+02 0.253E+02 0.584E+02 -.103E+03 -.598E+01 -.118E+02 0.161E+02 -.224E-02 0.472E-02 0.397E-02
0.531E+01 0.500E+02 -.663E+02 -.690E+01 -.628E+02 0.827E+02 0.160E+01 0.128E+02 -.164E+02 0.282E-02 -.844E-02 -.586E-02
0.347E+02 -.265E+02 0.741E+02 -.456E+02 0.327E+02 -.884E+02 0.111E+02 -.607E+01 0.140E+02 0.581E-02 0.210E-03 -.274E-02
0.445E+02 -.139E+01 -.580E+02 -.566E+02 0.205E+01 0.731E+02 0.120E+02 -.627E+00 -.152E+02 -.116E-02 -.387E-02 -.401E-02
-.465E+02 -.428E+02 -.819E+02 0.609E+02 0.519E+02 0.978E+02 -.145E+02 -.908E+01 -.158E+02 0.189E-02 0.622E-03 -.319E-02
-.249E+02 0.208E+02 0.531E+02 0.381E+02 -.303E+02 -.668E+02 -.132E+02 0.958E+01 0.137E+02 0.241E-02 0.568E-02 -.343E-02
-.896E+01 -.597E+02 -.758E+02 0.127E+02 0.712E+02 0.907E+02 -.373E+01 -.112E+02 -.149E+02 0.317E-02 0.251E-02 -.202E-02
0.177E+02 -.355E+02 0.461E+02 -.180E+02 0.455E+02 -.593E+02 0.201E+00 -.101E+02 0.132E+02 0.915E-03 -.224E-02 -.404E-02
-.110E+02 0.983E+02 -.741E+02 0.127E+02 -.113E+03 0.905E+02 -.168E+01 0.151E+02 -.164E+02 0.567E-03 0.544E-02 0.784E-02
0.359E+02 0.518E+02 0.281E+02 -.456E+02 -.583E+02 -.408E+02 0.986E+01 0.661E+01 0.127E+02 -.759E-03 -.911E-03 -.238E-03
0.272E+02 -.258E+02 -.648E+02 -.326E+02 0.393E+02 0.775E+02 0.543E+01 -.135E+02 -.126E+02 -.433E-03 0.162E-02 0.365E-02
-.494E+02 -.101E+02 -.391E+02 0.630E+02 0.485E+01 0.563E+02 -.137E+02 0.534E+01 -.171E+02 -.682E-03 0.520E-02 0.409E-02
-.722E+01 -.423E+02 0.888E+02 0.160E+02 0.443E+02 -.103E+03 -.892E+01 -.203E+01 0.135E+02 -.398E-03 0.473E-02 0.498E-02
0.519E+01 -.234E+02 -.467E+02 -.762E+01 0.342E+02 0.595E+02 0.256E+01 -.110E+02 -.126E+02 -.260E-02 -.632E-02 -.418E-02
-.269E+02 0.254E+02 0.823E+02 0.354E+02 -.334E+02 -.977E+02 -.851E+01 0.787E+01 0.153E+02 0.942E-02 -.687E-02 -.461E-02
0.232E+02 -.503E+02 0.551E+02 -.294E+02 0.642E+02 -.721E+02 0.626E+01 -.138E+02 0.172E+02 -.205E-02 -.789E-02 -.894E-02
0.284E+02 0.437E+02 -.369E+02 -.323E+02 -.554E+02 0.509E+02 0.392E+01 0.118E+02 -.140E+02 0.811E-02 0.395E-02 0.233E-02
0.729E+02 -.319E+02 0.689E+02 -.876E+02 0.410E+02 -.836E+02 0.147E+02 -.914E+01 0.147E+02 0.962E-02 -.284E-02 -.672E-02
-.365E+02 -.144E+01 -.871E+02 0.498E+02 0.417E+01 0.106E+03 -.134E+02 -.264E+01 -.185E+02 0.119E-02 -.356E-02 0.477E-03
-.201E+02 0.270E+02 0.708E+02 0.339E+02 -.299E+02 -.910E+02 -.139E+02 0.296E+01 0.202E+02 -.249E-02 -.749E-02 -.254E-02
0.617E+02 -.999E+01 -.408E+02 -.735E+02 0.199E+02 0.497E+02 0.119E+02 -.996E+01 -.886E+01 -.440E-03 -.215E-02 0.878E-03
-.266E+02 0.551E+02 0.633E+02 0.313E+02 -.678E+02 -.795E+02 -.468E+01 0.126E+02 0.163E+02 0.178E-02 0.128E-02 0.758E-02
0.867E+01 -.415E+02 0.654E+02 -.786E+01 0.550E+02 -.808E+02 -.871E+00 -.136E+02 0.154E+02 0.876E-03 -.173E-02 0.397E-02
0.262E+02 0.426E+02 -.767E+02 -.337E+02 -.545E+02 0.934E+02 0.756E+01 0.120E+02 -.168E+02 0.154E-02 -.480E-02 0.185E-02
0.396E+02 -.178E+02 0.641E+02 -.522E+02 0.245E+02 -.788E+02 0.126E+02 -.666E+01 0.146E+02 0.336E-02 0.271E-03 0.393E-02
0.514E+02 0.459E+02 -.605E+02 -.642E+02 -.555E+02 0.746E+02 0.129E+02 0.955E+01 -.141E+02 0.285E-03 -.128E-02 0.670E-02
-.508E+02 -.188E+02 -.805E+02 0.633E+02 0.270E+02 0.962E+02 -.127E+02 -.826E+01 -.156E+02 0.268E-02 -.253E-02 0.697E-03
-.435E+02 0.472E+02 0.751E+02 0.581E+02 -.543E+02 -.930E+02 -.145E+02 0.703E+01 0.179E+02 -.252E-02 0.235E-03 0.454E-02
-.354E+02 -.184E+02 -.960E+02 0.439E+02 0.281E+02 0.115E+03 -.855E+01 -.978E+01 -.186E+02 0.659E-03 -.521E-03 -.690E-02
-.596E+01 0.492E+02 0.687E+02 0.777E+01 -.604E+02 -.839E+02 -.183E+01 0.110E+02 0.152E+02 0.560E-02 0.353E-02 0.124E-02
0.115E+02 -.306E+02 0.661E+02 -.126E+02 0.413E+02 -.805E+02 0.103E+01 -.108E+02 0.144E+02 0.440E-03 0.280E-02 -.169E-02
0.442E+01 0.395E+02 -.772E+02 -.678E+01 -.509E+02 0.944E+02 0.235E+01 0.115E+02 -.172E+02 0.324E-02 0.508E-02 0.175E-03
0.320E+02 -.459E+02 0.521E+02 -.449E+02 0.575E+02 -.650E+02 0.129E+02 -.116E+02 0.129E+02 0.251E-02 0.533E-02 0.165E-02
0.462E+02 0.319E+02 -.728E+02 -.605E+02 -.391E+02 0.887E+02 0.144E+02 0.729E+01 -.157E+02 0.314E-02 0.677E-02 -.716E-03
-.479E+02 -.207E+02 -.758E+02 0.632E+02 0.258E+02 0.932E+02 -.153E+02 -.516E+01 -.174E+02 0.701E-02 0.245E-02 0.130E-02
-.727E+01 0.375E+02 0.697E+02 0.195E+02 -.457E+02 -.852E+02 -.123E+02 0.804E+01 0.154E+02 0.303E-02 0.141E-02 0.134E-02
0.125E+02 -.423E+02 -.708E+02 -.125E+02 0.551E+02 0.883E+02 -.368E-01 -.129E+02 -.175E+02 0.221E-02 -.120E-02 0.514E-02
-.221E+02 0.388E+02 0.793E+02 0.254E+02 -.531E+02 -.975E+02 -.326E+01 0.142E+02 0.183E+02 0.205E-02 -.254E-02 -.649E-03
0.160E+02 -.491E+02 0.686E+02 -.190E+02 0.602E+02 -.852E+02 0.312E+01 -.111E+02 0.166E+02 0.434E-02 0.375E-02 0.181E-02
-.199E+02 0.513E+01 -.558E+02 0.246E+02 -.178E+02 0.733E+02 -.470E+01 0.127E+02 -.174E+02 0.202E-03 -.220E-03 -.456E-03
0.314E+02 -.476E+02 0.475E+02 -.426E+02 0.548E+02 -.595E+02 0.112E+02 -.726E+01 0.120E+02 0.237E-02 -.239E-03 -.302E-02
0.390E+02 0.507E+01 -.660E+02 -.512E+02 -.107E+02 0.808E+02 0.124E+02 0.569E+01 -.148E+02 0.245E-02 0.424E-03 0.315E-03
-.319E+02 -.346E+02 -.559E+02 0.450E+02 0.461E+02 0.678E+02 -.130E+02 -.114E+02 -.120E+02 0.945E-03 -.311E-02 -.229E-02
-.210E+01 0.427E+02 0.490E+02 0.127E+02 -.532E+02 -.605E+02 -.106E+02 0.104E+02 0.115E+02 -.951E-03 -.491E-02 -.208E-02
-.186E+02 -.547E+02 -.624E+02 0.200E+02 0.659E+02 0.780E+02 -.151E+01 -.113E+02 -.157E+02 0.125E-02 0.772E-02 0.441E-02
-.651E+02 0.368E+02 0.431E+02 0.743E+02 -.478E+02 -.574E+02 -.915E+01 0.112E+02 0.142E+02 -.291E-02 0.935E-02 -.744E-02
-.658E+01 -.535E+02 0.871E+02 0.697E+01 0.666E+02 -.104E+03 -.532E+00 -.129E+02 0.167E+02 0.337E-02 0.939E-02 0.773E-02
-.597E+01 0.561E+02 -.715E+02 0.281E+00 -.685E+02 0.878E+02 0.577E+01 0.123E+02 -.163E+02 -.974E-03 -.163E-02 -.123E-01
0.309E+02 -.327E+02 0.631E+02 -.425E+02 0.409E+02 -.764E+02 0.117E+02 -.819E+01 0.132E+02 -.448E-03 0.512E-02 -.300E-02
0.290E+02 0.413E+02 -.484E+02 -.405E+02 -.514E+02 0.616E+02 0.115E+02 0.102E+02 -.131E+02 0.406E-02 0.436E-02 -.380E-02
-.101E+03 -.442E+02 -.711E+02 0.116E+03 0.548E+02 0.856E+02 -.159E+02 -.106E+02 -.145E+02 -.399E-02 0.183E-02 -.696E-02
-.475E+02 0.125E+02 0.614E+02 0.609E+02 -.175E+02 -.770E+02 -.136E+02 0.505E+01 0.156E+02 0.643E-03 0.148E-02 -.343E-02
-.988E+01 -.504E+02 -.762E+02 0.106E+02 0.619E+02 0.907E+02 -.672E+00 -.115E+02 -.144E+02 -.195E-02 -.231E-02 -.404E-02
-.153E+02 -.278E+02 0.460E+02 0.169E+02 0.388E+02 -.599E+02 -.154E+01 -.110E+02 0.139E+02 -.726E-03 -.305E-02 -.625E-02
-.212E+02 0.911E+02 -.695E+02 0.238E+02 -.105E+03 0.856E+02 -.258E+01 0.144E+02 -.162E+02 0.167E-02 0.863E-02 0.131E-01
0.310E+02 0.189E+02 0.431E+02 -.426E+02 -.178E+02 -.565E+02 0.117E+02 -.113E+01 0.134E+02 -.100E-02 0.279E-02 0.237E-02
0.178E+02 -.126E+02 -.822E+02 -.263E+02 0.224E+02 0.978E+02 0.848E+01 -.991E+01 -.156E+02 0.145E-03 0.391E-02 0.458E-02
-.612E+02 -.243E+02 -.570E+02 0.744E+02 0.226E+02 0.754E+02 -.133E+02 0.178E+01 -.185E+02 0.993E-03 0.788E-02 0.714E-02
-.328E+02 -.353E+02 0.103E+03 0.438E+02 0.360E+02 -.120E+03 -.111E+02 -.699E+00 0.165E+02 0.433E-03 0.401E-02 0.517E-02
-.229E+02 -.340E+02 -.553E+02 0.267E+02 0.453E+02 0.707E+02 -.377E+01 -.113E+02 -.155E+02 0.677E-02 -.166E-02 -.720E-03
-.551E+01 0.503E+02 0.755E+02 0.154E+01 -.636E+02 -.911E+02 0.400E+01 0.133E+02 0.157E+02 -.118E-03 -.654E-02 -.957E-02
0.709E+01 -.319E+02 0.626E+02 -.108E+02 0.424E+02 -.772E+02 0.376E+01 -.105E+02 0.147E+02 0.645E-02 -.962E-02 -.239E-02
-.322E+02 0.370E+02 -.539E+02 0.360E+02 -.492E+02 0.680E+02 -.383E+01 0.123E+02 -.142E+02 -.380E-02 -.333E-02 -.411E-02
0.363E+02 -.142E+02 0.778E+02 -.496E+02 0.176E+02 -.938E+02 0.133E+02 -.341E+01 0.160E+02 -.126E-02 -.976E-02 -.593E-02
0.356E+02 0.871E+01 -.588E+02 -.494E+02 -.120E+02 0.752E+02 0.138E+02 0.333E+01 -.164E+02 0.693E-02 -.532E-02 -.463E-02
-.664E+02 0.267E+01 -.846E+02 0.821E+02 -.434E-01 0.102E+03 -.158E+02 -.260E+01 -.174E+02 0.204E-03 -.325E-03 -.698E-02
-.513E+02 0.307E+02 0.732E+02 0.661E+02 -.368E+02 -.908E+02 -.149E+02 0.610E+01 0.176E+02 0.702E-02 -.513E-02 -.417E-02
0.240E+02 -.290E+02 -.699E+02 -.330E+02 0.421E+02 0.840E+02 0.908E+01 -.130E+02 -.141E+02 0.143E-02 0.170E-02 -.159E-03
-.216E+02 0.501E+02 0.631E+02 0.239E+02 -.616E+02 -.794E+02 -.228E+01 0.115E+02 0.164E+02 0.101E-02 0.982E-03 0.108E-01
-.137E+02 -.420E+02 0.698E+02 0.147E+02 0.558E+02 -.864E+02 -.101E+01 -.138E+02 0.167E+02 0.353E-02 0.362E-02 0.503E-03
0.324E+02 0.319E+02 -.998E+02 -.418E+02 -.421E+02 0.118E+03 0.945E+01 0.102E+02 -.187E+02 0.116E-02 -.698E-02 0.343E-02
0.192E+02 -.462E+02 0.413E+02 -.288E+02 0.605E+02 -.506E+02 0.946E+01 -.143E+02 0.925E+01 -.203E-02 -.150E-02 0.560E-02
0.277E+02 0.368E+02 -.666E+02 -.400E+02 -.449E+02 0.800E+02 0.123E+02 0.808E+01 -.134E+02 0.974E-03 -.216E-03 0.439E-02
-.524E+02 -.160E+02 -.673E+02 0.646E+02 0.228E+02 0.819E+02 -.123E+02 -.684E+01 -.145E+02 0.297E-02 -.170E-02 0.698E-02
-.474E+02 0.388E+02 0.571E+02 0.599E+02 -.449E+02 -.714E+02 -.125E+02 0.609E+01 0.144E+02 0.474E-02 0.168E-02 0.786E-02
-.592E+02 -.340E+02 -.427E+02 0.688E+02 0.446E+02 0.567E+02 -.965E+01 -.107E+02 -.139E+02 0.433E-02 -.632E-02 -.726E-03
-.215E+02 0.342E+02 0.573E+02 0.224E+02 -.437E+02 -.701E+02 -.949E+00 0.938E+01 0.129E+02 -.437E-02 -.231E-02 -.427E-03
0.402E+02 -.207E+02 0.642E+02 -.561E+02 0.269E+02 -.794E+02 0.158E+02 -.612E+01 0.152E+02 0.115E-02 0.158E-03 0.185E-02
0.408E+02 0.107E+02 -.655E+02 -.569E+02 -.139E+02 0.803E+02 0.162E+02 0.327E+01 -.148E+02 -.379E-02 0.416E-02 -.194E-02
0.240E+02 -.353E+02 0.404E+02 -.333E+02 0.445E+02 -.504E+02 0.924E+01 -.914E+01 0.101E+02 -.247E-02 0.452E-02 0.155E-03
0.113E+02 0.479E+02 -.390E+02 -.198E+02 -.610E+02 0.469E+02 0.869E+01 0.130E+02 -.787E+01 0.259E-03 0.228E-02 0.186E-02
-.649E+02 -.558E+01 -.754E+02 0.792E+02 0.575E+01 0.932E+02 -.143E+02 -.209E+00 -.179E+02 -.443E-02 -.117E-02 -.935E-03
-.491E+02 0.186E+02 0.791E+02 0.630E+02 -.235E+02 -.957E+02 -.140E+02 0.494E+01 0.165E+02 0.429E-02 0.144E-02 0.534E-03
-.314E+01 -.528E+02 -.798E+02 0.109E+01 0.668E+02 0.971E+02 0.206E+01 -.139E+02 -.174E+02 0.157E-02 0.415E-03 0.622E-03
-.370E+02 0.587E+02 0.724E+02 0.457E+02 -.740E+02 -.915E+02 -.873E+01 0.155E+02 0.189E+02 -.112E-02 -.459E-02 0.113E-02
-.449E+01 -.597E+02 0.669E+02 0.265E+01 0.719E+02 -.847E+02 0.192E+01 -.122E+02 0.177E+02 0.733E-04 0.450E-03 -.823E-03
-.471E+01 0.138E+02 -.665E+02 0.551E+01 -.269E+02 0.847E+02 -.901E+00 0.134E+02 -.181E+02 -.298E-03 -.128E-02 0.148E-02
0.302E+02 -.103E+03 0.489E+02 -.394E+02 0.124E+03 -.567E+02 0.909E+01 -.211E+02 0.768E+01 -.270E-02 -.193E-02 0.319E-03
0.324E+02 0.189E+02 -.486E+02 -.426E+02 -.258E+02 0.592E+02 0.102E+02 0.693E+01 -.105E+02 -.201E-02 -.243E-02 -.300E-02
-.863E+02 0.559E+02 0.571E+02 0.102E+03 -.692E+02 -.708E+02 -.156E+02 0.132E+02 0.135E+02 0.157E-02 -.594E-02 -.793E-03
-.646E+01 -.299E+01 0.738E+01 0.488E+01 0.604E+01 -.590E+01 0.170E+01 -.315E+01 -.160E+01 -.231E-02 0.328E-02 -.336E-02
-.384E+01 -.557E+01 0.107E+02 0.726E+01 0.710E+01 -.959E+01 -.360E+01 -.168E+01 -.124E+01 0.428E-03 0.156E-02 0.313E-02
0.830E+01 0.627E+01 -.173E+02 -.100E+02 -.919E+01 0.159E+02 0.176E+01 0.296E+01 0.153E+01 -.911E-03 -.263E-02 -.173E-02
0.142E+01 0.815E+01 -.151E+02 -.285E+01 -.118E+02 0.142E+02 0.170E+01 0.384E+01 0.117E+01 -.101E-02 0.559E-03 0.106E-02
0.887E-01 0.943E+01 -.171E+02 -.364E+00 -.134E+02 0.166E+02 0.517E+00 0.407E+01 0.579E+00 -.163E-02 -.264E-02 -.807E-03
0.112E+01 0.127E+01 0.153E+02 0.246E+01 0.258E+00 -.142E+02 -.377E+01 -.181E+01 -.121E+01 -.464E-03 0.779E-03 0.104E-02
0.460E+01 -.363E+01 -.927E+01 -.351E+01 0.667E+01 0.819E+01 -.130E+01 -.309E+01 0.133E+01 -.359E-03 -.430E-02 -.323E-02
-.514E+01 -.813E+01 0.136E+02 0.811E+01 0.988E+01 -.123E+02 -.310E+01 -.191E+01 -.124E+01 -.315E-03 0.130E-02 0.246E-02
-.102E+02 0.180E+01 -.171E+02 0.926E+01 -.455E+01 0.161E+02 0.661E+00 0.267E+01 0.810E+00 0.830E-03 -.317E-02 0.210E-03
0.368E+01 0.396E+02 -.474E+01 -.398E+01 -.449E+02 0.625E+01 0.395E+00 0.518E+01 -.144E+01 -.815E-03 0.536E-03 -.439E-03
0.454E+02 -.365E+01 -.525E+01 -.504E+02 0.371E+01 0.651E+01 0.509E+01 -.182E+00 -.129E+01 -.141E-03 0.443E-03 0.115E-02
0.349E+01 -.441E+02 0.946E-01 -.332E+01 0.492E+02 -.112E+01 -.766E-01 -.521E+01 0.100E+01 -.400E-03 -.661E-03 -.902E-04
0.692E+01 -.397E+02 0.601E+01 -.731E+01 0.446E+02 -.766E+01 0.450E+00 -.494E+01 0.176E+01 -.996E-04 0.637E-03 0.239E-04
0.167E+02 -.361E+02 0.128E+02 -.180E+02 0.407E+02 -.151E+02 0.127E+01 -.465E+01 0.228E+01 -.175E-03 -.422E-03 0.153E-03
0.452E+02 -.474E+01 -.481E+01 -.501E+02 0.491E+01 0.637E+01 0.500E+01 -.253E+00 -.158E+01 -.234E-03 0.334E-03 0.568E-03
-.485E+01 0.411E+02 0.778E+01 0.520E+01 -.461E+02 -.926E+01 -.390E+00 0.510E+01 0.154E+01 -.280E-03 -.297E-02 -.182E-02
0.452E+02 -.659E+00 -.150E+01 -.502E+02 0.458E+00 0.249E+01 0.517E+01 0.133E+00 -.994E+00 -.449E-03 0.206E-03 0.644E-03
0.121E+02 -.359E+02 0.685E+01 -.129E+02 0.409E+02 -.882E+01 0.839E+00 -.505E+01 0.197E+01 0.673E-04 -.687E-03 0.328E-03
-.181E+02 -.253E+01 0.371E+02 0.211E+02 0.243E+01 -.415E+02 -.292E+01 0.659E-01 0.446E+01 -.362E-03 0.142E-02 -.104E-02
-.148E+01 0.128E+02 0.350E+02 0.156E+01 -.157E+02 -.395E+02 0.320E-01 0.294E+01 0.450E+01 0.242E-03 0.811E-04 0.255E-03
-.119E+02 0.578E+01 -.382E+02 0.147E+02 -.633E+01 0.427E+02 -.285E+01 0.441E+00 -.450E+01 -.521E-04 -.316E-03 0.276E-03
-.161E+02 -.277E+01 -.360E+02 0.191E+02 0.328E+01 0.400E+02 -.307E+01 -.596E+00 -.422E+01 -.595E-05 0.142E-03 0.599E-03
-.176E+02 -.114E+02 -.341E+02 0.207E+02 0.129E+02 0.379E+02 -.315E+01 -.169E+01 -.395E+01 -.420E-03 -.290E-03 -.581E-03
0.192E+01 0.160E+02 0.358E+02 -.215E+01 -.189E+02 -.402E+02 0.337E+00 0.291E+01 0.442E+01 0.820E-04 -.917E-04 -.329E-03
0.169E+02 -.119E+01 -.349E+02 -.199E+02 0.827E+00 0.391E+02 0.301E+01 0.469E+00 -.440E+01 -.981E-03 -.112E-02 0.575E-03
-.375E+01 0.121E+02 0.387E+02 0.439E+01 -.150E+02 -.431E+02 -.526E+00 0.298E+01 0.449E+01 -.350E-03 -.396E-03 -.394E-03
-.184E+02 -.517E+01 -.377E+02 0.218E+02 0.618E+01 0.425E+02 -.323E+01 -.989E+00 -.445E+01 -.345E-04 -.719E-03 -.163E-03
-----------------------------------------------------------------------------------------------
-.187E+01 0.120E+02 -.740E+01 -.137E-11 -.255E-12 -.590E-12 0.189E+01 -.120E+02 0.731E+01 0.315E-02 0.448E-02 0.414E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43247 1.30229 0.07821 0.213198 -0.111131 -0.020476
4.06965 1.02429 5.48802 -0.132936 -0.052678 0.130489
1.11685 3.85437 1.83868 -0.002630 0.052868 -0.062468
3.60198 3.48496 3.63947 -0.030560 -0.073245 0.093428
1.64651 1.31421 7.40786 0.068764 -0.036898 -0.162239
3.90170 0.80655 12.98585 0.079298 -0.049916 -0.008113
0.98709 3.89832 9.13483 -0.197676 0.029496 -0.174620
3.41470 3.47626 11.02490 -0.150124 0.110386 0.041924
1.58954 6.34461 -0.03314 0.118403 -0.181368 -0.091154
4.07790 6.04429 5.36125 0.013445 -0.021476 -0.010080
0.97638 8.73461 1.87575 -0.038136 0.257060 0.005619
3.45740 8.43654 3.56554 0.213748 0.044183 0.123465
1.37851 6.43186 7.25337 -0.016454 -0.118542 0.089491
4.01056 5.88621 12.82325 -0.085281 -0.073169 -0.068238
0.88605 8.76657 9.22168 0.062138 0.232511 -0.141020
3.42083 8.30608 10.99030 0.041311 0.036496 0.100600
1.37172 11.22776 0.06956 0.051761 0.061239 0.231173
4.08321 10.87815 5.44531 -0.028030 0.013582 -0.024611
0.79331 13.64756 1.98068 0.056538 0.141112 -0.040908
3.41815 13.27903 3.63333 0.019591 -0.037723 -0.077678
1.42800 11.29870 7.42696 -0.090142 0.061800 0.004182
4.02164 10.76643 12.81974 -0.121472 0.090136 -0.066231
1.14557 13.72386 9.36180 -0.022282 -0.064601 -0.039057
3.65454 13.13571 11.03539 0.021960 0.072230 -0.183659
6.40623 1.39133 0.08996 0.178587 0.007093 0.043923
8.87819 1.05362 5.52894 0.005469 -0.097544 0.042672
6.02195 3.95781 1.77794 -0.016104 0.091642 -0.002535
8.44746 3.49706 3.68235 -0.151992 -0.132282 0.143240
6.48617 1.46680 7.37256 0.019167 -0.037074 0.082808
8.75733 0.84379 12.92926 0.133562 -0.019576 -0.094756
5.87895 4.02070 9.11755 -0.183775 0.152048 0.030256
8.28736 3.55111 11.03256 -0.135585 0.086338 0.018470
6.41643 6.41798 14.58509 -0.006453 -0.010658 0.050644
8.98662 5.90631 5.54493 0.068368 -0.021018 -0.085548
5.83290 8.78296 1.71918 0.101120 0.057263 0.007481
8.41752 8.33949 3.69531 0.057400 -0.043609 -0.116030
6.44863 6.42138 7.19099 -0.012004 0.043289 0.080454
8.93793 5.91578 12.88980 0.012582 -0.102063 -0.198794
5.90150 8.76345 9.15729 0.073370 0.175743 -0.001021
8.32208 8.28947 11.01383 -0.014922 0.000634 -0.043322
6.44378 11.25409 0.01254 0.038888 0.042214 0.045246
8.88217 10.81636 5.54913 0.009049 -0.014569 0.115107
5.81649 13.71069 1.88213 0.043631 0.014449 0.021437
8.18226 13.30092 3.80155 -0.107307 0.218206 -0.102461
6.47993 11.21989 7.37397 -0.093553 0.124548 0.074066
8.81352 10.72298 12.82721 0.079436 0.006489 0.062672
6.00504 13.70359 9.17900 0.020033 -0.148138 0.017512
8.45572 13.16233 11.03080 0.036659 0.079568 -0.095689
11.21924 1.37131 0.02291 0.062941 -0.110729 0.025479
13.67001 0.91808 5.51445 -0.119741 -0.120651 -0.049745
10.92785 3.85795 1.82986 -0.150887 -0.061409 -0.052095
13.36802 3.40249 3.67922 -0.015028 -0.265167 0.141069
11.33439 1.53714 7.36068 0.145525 0.045147 -0.016483
13.67149 0.88787 12.98439 0.037250 -0.042546 -0.169440
10.79543 4.02223 9.20294 -0.226805 -0.052832 0.056198
13.23983 3.55907 11.03910 -0.003186 0.186863 -0.020029
11.38790 6.35370 0.02586 0.075151 -0.022322 -0.036547
13.71553 5.86174 5.50899 0.148179 0.089855 -0.004979
10.81912 8.82732 1.85232 0.016862 0.268239 0.043251
13.23161 8.32160 3.69566 0.082290 0.040989 -0.086297
11.35764 6.42542 7.36291 0.005559 -0.008784 0.048252
13.83721 5.95469 12.88880 0.131576 -0.038015 -0.069885
10.77777 8.83528 9.20115 -0.041457 0.037633 0.070008
13.18358 8.42939 11.12563 0.047024 0.086429 -0.060678
11.11944 11.29153 -0.01488 0.189243 -0.032163 0.185445
13.73257 10.77001 5.57614 0.071567 0.031610 0.006324
10.50442 13.65713 1.82621 -0.038731 -0.003475 -0.086012
12.95464 13.22961 3.75032 -0.054777 0.055046 -0.063675
11.31132 11.25029 7.38375 -0.128086 0.058648 0.102785
13.74568 10.89226 12.83843 -0.054377 -0.185982 0.263571
10.91135 13.73924 9.16252 -0.048852 -0.137993 0.059839
13.41434 13.27633 11.05096 0.066431 -0.111204 -0.016913
1.06826 0.40501 1.37592 -0.050226 -0.123336 0.101371
3.92860 1.99325 4.19969 0.066634 0.170771 -0.030766
1.34394 2.83610 0.58337 -0.032507 0.198739 0.187675
3.81003 4.49881 4.89748 -0.000131 0.046259 0.043608
4.49962 3.76990 2.31505 0.063828 0.133398 -0.019701
2.06525 3.53536 3.12094 -0.046672 -0.005612 -0.036282
3.13831 1.48293 6.74251 0.078747 -0.054111 -0.053143
1.78548 0.35471 8.74183 -0.101428 -0.022617 -0.050208
1.20554 2.76874 7.98081 -0.041947 -0.038252 0.090601
3.73906 4.35116 12.36286 0.017871 0.052481 -0.056581
4.43179 3.69328 9.77227 0.128067 0.024261 -0.041193
1.95507 3.88409 10.42299 0.135178 -0.058341 0.162054
2.93207 0.90049 -0.42224 -0.033243 0.021126 -0.036823
0.48194 1.12686 13.48669 -0.111789 -0.000909 -0.083709
1.39987 5.32182 1.21327 0.028307 -0.043085 -0.007855
3.86138 6.92291 3.99693 -0.033541 0.012634 -0.046668
1.25416 7.79504 0.59069 0.036477 0.081280 -0.012577
3.75658 9.37166 4.88334 -0.120692 -0.031895 -0.067470
4.26178 8.88148 2.21137 -0.004193 0.078891 0.016498
1.88396 8.43766 3.19382 -0.182144 0.000151 -0.069380
0.56368 6.01377 5.90078 -0.136073 0.090629 -0.052398
1.21051 5.31199 8.41240 0.002400 0.033885 -0.139789
3.73868 6.80404 11.51343 0.035759 -0.001409 0.004505
0.74616 7.77104 7.94904 0.016176 0.093379 0.065639
3.59927 9.27334 12.30657 -0.075034 -0.146972 -0.168732
4.37413 8.66760 9.71328 0.029061 0.020479 -0.131673
1.90858 8.31089 10.40219 0.078715 -0.017525 0.018353
3.11778 6.29352 14.12129 -0.152509 0.006330 0.129194
0.65149 6.06338 13.39535 -0.037504 -0.012512 0.080862
1.31096 10.23461 1.35553 -0.051886 -0.097041 -0.002685
3.92315 11.80858 4.10076 -0.067441 -0.042943 0.084380
0.81426 12.63883 0.71211 -0.035926 -0.073445 -0.125305
3.66223 14.27407 4.90918 -0.029490 0.079980 0.061844
4.24374 13.67852 2.29406 -0.079774 -0.060952 -0.047342
1.84688 13.28324 3.18163 0.052049 0.018120 0.009064
0.53497 10.97455 6.09781 -0.125093 -0.061072 -0.107280
1.38291 10.18444 8.60368 0.006669 -0.164706 0.044613
4.06357 11.61327 11.40053 0.022489 -0.087714 0.101612
0.88523 12.66803 8.15943 0.035361 -0.060169 -0.012482
3.96682 13.99614 12.38681 -0.016175 0.173061 0.112906
4.47234 13.66883 9.72689 -0.036694 -0.069912 0.080648
2.07804 13.20287 10.59752 0.229901 -0.039998 -0.006763
0.50071 10.71448 13.51986 -0.170477 -0.032507 -0.158975
6.09829 0.51029 1.41471 -0.007281 -0.013381 -0.016089
8.61114 1.96239 4.20555 0.077980 0.098429 -0.043141
6.35901 2.94859 0.55105 0.002193 -0.084176 0.013758
8.68069 4.40492 5.01078 0.012117 0.010120 -0.040336
9.41624 3.81812 2.43118 0.206342 0.051651 -0.227130
6.95179 3.74530 3.09700 -0.101619 0.022790 -0.046186
8.01475 1.47661 6.83691 -0.068845 0.014098 0.055080
5.58263 1.01060 6.08962 -0.001448 0.065798 0.071331
6.33623 0.47102 8.65738 0.038798 0.251158 -0.087022
6.17581 2.95395 7.93031 -0.009842 -0.166229 -0.007857
8.65965 4.39289 12.38200 0.039292 0.115103 0.052509
9.34270 3.64045 9.79995 0.178149 0.092203 -0.054701
6.91122 4.11701 10.35360 -0.005073 -0.028390 0.092096
7.89468 0.99600 -0.42277 -0.116541 0.075464 0.082148
5.39363 1.16353 13.56152 -0.191965 0.019290 -0.193319
6.17582 5.44890 1.14618 0.131146 -0.118653 0.113450
8.91198 6.89283 4.26869 -0.010854 -0.080457 -0.051622
5.97498 7.90617 0.33532 0.022488 0.045475 0.117270
8.55446 9.33384 4.98450 -0.014472 0.089830 -0.005376
9.28618 8.81600 2.39609 0.015725 -0.037782 -0.017163
8.03107 6.23289 6.83549 -0.071386 0.082129 -0.072745
5.66905 6.17616 5.78268 -0.073464 0.023752 -0.023648
5.87122 5.45575 8.35898 0.047925 -0.025301 0.019444
8.74141 6.82006 11.54761 0.055238 -0.118632 0.095494
6.18342 7.91478 7.79218 -0.051176 -0.040075 -0.017088
8.38659 9.23813 12.33670 0.033514 0.042384 -0.022290
9.25118 8.71697 9.75031 0.065057 -0.026650 -0.109592
6.80904 8.29318 10.42052 0.008096 -0.017823 -0.022081
7.97642 6.36799 14.12199 -0.119917 -0.005947 0.104381
5.56345 5.98506 13.27746 0.062990 0.005109 0.008566
6.35209 10.28052 1.31335 -0.064971 -0.046960 0.018547
8.57302 11.81822 4.30753 -0.004447 -0.175942 0.071012
6.09155 12.74526 0.59318 -0.002928 -0.115675 -0.061604
8.46617 14.26733 5.08232 -0.012075 0.074853 0.004128
9.04301 13.75380 2.50839 0.006660 0.017632 -0.016604
6.64106 13.32815 3.24211 0.149010 0.026946 0.107399
8.02764 11.14358 6.90274 0.120945 -0.091681 -0.090559
5.61906 10.84723 6.03897 -0.071345 -0.080565 -0.109271
6.19252 10.30153 8.69059 -0.028603 -0.078651 -0.034339
8.71799 11.62630 11.47011 0.047885 -0.123985 0.113775
6.15555 12.73619 7.88306 0.053244 -0.047476 -0.044607
8.71336 14.02260 12.38441 -0.029330 0.076030 0.049068
9.42014 13.62933 9.80308 -0.023697 -0.063373 -0.013508
6.93081 13.30601 10.45960 0.180700 0.054156 -0.011537
7.92447 11.26620 14.07947 0.073899 -0.015082 -0.077519
5.50180 10.75330 13.51053 -0.007181 -0.078392 -0.028486
10.89610 0.41436 1.29456 -0.066774 -0.067736 -0.051523
13.74214 1.92060 4.22737 -0.021493 0.181603 -0.045203
11.07794 2.90465 0.51879 -0.137232 0.094926 0.111337
13.40830 4.35929 4.99559 0.080500 -0.101546 -0.065870
14.33249 3.82482 2.44057 0.108721 -0.006438 -0.089091
11.86995 3.39268 3.05764 -0.004213 0.043367 0.051781
12.86042 1.49340 6.80854 -0.058024 0.000452 0.029878
10.41697 1.16981 6.05921 -0.182698 0.005774 0.010526
11.13952 0.52949 8.63290 0.023766 0.050916 0.006661
11.09791 3.03017 7.95292 0.012830 -0.078318 -0.005736
13.60776 4.42805 12.37199 0.014154 0.025023 -0.089389
14.22070 3.75352 9.75324 0.043903 -0.043960 0.015228
11.78539 4.02760 10.47669 -0.023514 -0.038526 0.067465
12.76309 1.08691 -0.40697 -0.084521 0.073024 0.033747
10.30221 1.13846 13.41680 -0.068494 0.014157 -0.111557
11.25022 5.35549 1.30387 0.032574 0.048275 -0.070950
13.38227 6.79958 4.22298 0.034273 0.008907 0.105699
11.01656 7.82372 0.59573 0.068261 -0.117692 -0.010751
13.56892 9.26782 4.97739 -0.066706 0.089077 -0.035259
14.16360 8.61497 2.38491 0.014890 -0.031515 0.088731
11.70898 8.50020 3.17143 0.016318 0.083672 -0.029112
12.90287 6.20970 6.88966 -0.081514 0.032122 0.025350
10.52077 6.01979 6.04101 -0.066803 -0.009939 0.043479
10.86304 5.52557 8.61437 0.051867 0.112129 -0.016261
13.56582 6.92542 11.60859 0.019080 0.025232 0.087691
11.09101 7.95196 7.86302 -0.004371 -0.041821 0.005510
13.22347 9.39807 12.43771 -0.029040 -0.020164 -0.082118
14.17889 8.93908 9.94940 -0.162118 0.001594 0.012183
11.69340 8.43413 10.48159 0.009694 -0.028083 -0.046168
12.90912 6.31897 14.17050 -0.110198 0.015246 0.170204
10.44875 5.98911 13.47591 0.007215 -0.000750 0.040531
11.19708 10.29445 1.27028 -0.090008 -0.115329 0.049952
13.36191 11.78169 4.35944 -0.032831 -0.099454 0.089554
10.40598 12.65985 0.54187 -0.070749 0.139825 0.109001
12.88854 14.29775 4.96899 0.056251 0.034904 0.013882
14.04227 13.65373 2.62378 -0.067782 0.038733 0.069509
11.52537 13.12816 2.97484 0.185407 -0.024739 0.079988
12.84552 11.01774 6.92027 0.057220 -0.037155 -0.093748
10.42918 10.91327 6.05391 -0.102457 -0.012909 -0.063399
10.99810 10.36847 8.71557 0.004420 0.081593 -0.083899
13.80892 11.73184 11.41909 -0.032816 0.289138 -0.151478
11.06782 12.79184 7.85137 0.079620 -0.017070 0.004114
13.53252 14.05454 12.47787 -0.098665 0.206548 0.085956
14.41623 14.03047 10.01540 -0.025383 -0.103664 -0.081531
11.93520 13.34599 10.37464 0.065432 0.041223 0.036700
10.33207 10.67965 13.42415 -0.290445 -0.011373 -0.177701
0.62863 0.50429 6.08298 0.115263 -0.088763 -0.120140
3.18716 1.75452 11.57742 -0.173546 -0.149344 -0.095799
3.12319 6.75131 6.78422 0.028311 0.035525 0.124045
3.10124 11.64440 6.80593 0.270859 0.172045 0.268132
2.98997 11.64123 14.08553 0.239779 0.118634 0.100427
7.98610 1.84022 11.57627 -0.189144 -0.284980 -0.129681
6.73426 7.97844 3.10188 -0.213367 -0.056560 0.249835
12.99799 1.82007 11.53835 -0.126081 -0.157143 0.061203
12.76969 11.79071 14.12492 -0.229464 -0.081156 -0.202814
0.54855 14.17526 6.38214 0.094359 -0.095177 0.073029
2.11431 1.79776 11.86268 0.122585 -0.124693 -0.018747
3.13492 7.83582 6.56435 0.090760 -0.049189 -0.023892
2.99309 12.67917 6.42393 0.059421 -0.040471 0.112414
2.70147 12.58968 13.59974 0.062516 0.008608 -0.009489
6.93372 1.90034 11.92151 0.066391 -0.087643 -0.017148
6.82833 6.92727 2.77034 -0.042992 0.082316 0.055320
11.91034 1.79310 11.76157 0.141067 -0.067595 -0.006890
12.57822 12.79355 13.72017 0.063561 0.001928 -0.007320
1.23862 0.49964 5.16453 0.046140 -0.024555 0.078970
3.19293 1.13852 10.66202 0.110703 0.003342 0.087159
3.71929 6.65313 7.70794 -0.043759 -0.103358 -0.068509
3.75341 11.75676 7.69473 -0.109060 -0.090459 -0.170635
3.64924 11.97632 0.17982 -0.043789 -0.110454 -0.103550
7.92755 1.22524 10.65980 0.108517 0.043285 0.088712
6.10484 7.90577 4.00497 0.027579 0.102631 -0.145991
13.10867 1.20536 10.63196 0.113912 0.075737 0.018934
13.39833 11.96599 0.26923 0.172176 0.013732 0.269732
-----------------------------------------------------------------------------------
total drift: 0.017813 -0.000919 -0.080819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.5111841877 eV
energy without entropy= -1773.7104150303 energy(sigma->0) = -1773.57759447
d Force = 0.2699065E-01[ 0.240E-03, 0.537E-01] d Energy = 0.2672880E-01 0.262E-03
d Force = 0.4467531E+01[ 0.499E+01, 0.394E+01] d Ewald = 0.4468061E+01-0.529E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4432477E-01 (-0.6750339E+01)
number of electron 1151.9999720 magnetization
augmentation part 79.2608826 magnetization
free energy = -0.177346686762E+04 energy without entropy= -0.177366466773E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1302341E+00 (-0.1434773E+00)
number of electron 1151.9999720 magnetization
augmentation part 79.2746265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
0.8168
free energy = -0.177359710169E+04 energy without entropy= -0.177379901779E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.8029619E-02 (-0.2830545E-02)
number of electron 1151.9999720 magnetization
augmentation part 79.2651504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
1.0375 1.5063
free energy = -0.177358907207E+04 energy without entropy= -0.177379194968E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.3511738E-02 (-0.3076450E-02)
number of electron 1151.9999720 magnetization
augmentation part 79.2633290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
2.1075 0.9680 0.4914
free energy = -0.177358556033E+04 energy without entropy= -0.177379502642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1261821E-02 (-0.1699706E-02)
number of electron 1151.9999720 magnetization
augmentation part 79.2609725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
2.1588 0.8367 0.7072 0.4537
free energy = -0.177358429851E+04 energy without entropy= -0.177379335131E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.7146368E-04 (-0.2245376E-03)
number of electron 1151.9999720 magnetization
augmentation part 79.2610737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
2.2237 0.7666 0.7666 0.8198 0.4578
free energy = -0.177358422704E+04 energy without entropy= -0.177379422705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.9989151E-04 (-0.6266255E-04)
number of electron 1151.9999720 magnetization
augmentation part 79.2613461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
2.3159 1.1096 1.1096 0.7554 0.7554 0.4670
free energy = -0.177358412715E+04 energy without entropy= -0.177379492194E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9668039E-04 (-0.2072168E-04)
number of electron 1151.9999720 magnetization
augmentation part 79.2618123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
2.4260 1.3068 1.3068 0.8080 0.8080 0.4798 0.6323
free energy = -0.177358403047E+04 energy without entropy= -0.177379624118E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4582791E-04 (-0.2063971E-04)
number of electron 1151.9999720 magnetization
augmentation part 79.2620012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
2.5293 1.6247 1.0899 0.8973 0.8973 0.6698 0.4604 0.5087
free energy = -0.177358398464E+04 energy without entropy= -0.177379747963E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 10) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3323695E-04 (-0.9654760E-05)
number of electron 1151.9999720 magnetization
augmentation part 79.2620447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0501
2.5538 1.7342 0.9851 0.9851 1.0239 0.6312 0.6312 0.4534 0.4534
free energy = -0.177358395141E+04 energy without entropy= -0.177379869571E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 11) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.2065547E-04 (-0.3798748E-05)
number of electron 1151.9999720 magnetization
augmentation part 79.2620609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
2.6215 1.9373 1.0695 1.0695 0.9429 0.7244 0.7244 0.6113 0.4643 0.5067
free energy = -0.177358393075E+04 energy without entropy= -0.177379945808E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 12) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2507809E-04 (-0.1023353E-05)
number of electron 1151.9999720 magnetization
augmentation part 79.2621170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.8259 2.2424 1.2455 1.2455 0.8875 0.8875 0.7937 0.7937 0.5934 0.4729
0.4729
free energy = -0.177358390567E+04 energy without entropy= -0.177380048233E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 13) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.3316881E-04 (-0.4667415E-05)
number of electron 1151.9999720 magnetization
augmentation part 79.2620627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
3.8404 2.4531 1.2740 1.2740 1.0117 1.0117 0.7328 0.7328 0.7275 0.4861
0.4729 0.4729
free energy = -0.177358387250E+04 energy without entropy= -0.177380231574E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 14) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1888222E-04 (-0.7709796E-05)
number of electron 1151.9999720 magnetization
augmentation part 79.2619885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
4.9103 2.4772 1.5687 1.0766 1.0119 1.0119 0.8322 0.8322 0.6416 0.6416
0.4832 0.4832 0.4492
free energy = -0.177358385362E+04 energy without entropy= -0.177380419895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 15) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2862333E-05 (-0.8959702E-05)
number of electron 1151.9999720 magnetization
augmentation part 79.2619885 magnetization
free energy = -0.177358385648E+04 energy without entropy= -0.177380485496E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7334 2 -87.8057 3 -87.6315 4 -87.6870 5 -87.3618
6 -87.4561 7 -87.4782 8 -87.1696 9 -87.6076 10 -87.3004
11 -87.5738 12 -87.6475 13 -87.0917 14 -87.5726 15 -87.5466
16 -87.7289 17 -87.2521 18 -87.4144 19 -87.7373 20 -87.8032
21 -87.2110 22 -87.3860 23 -87.7179 24 -87.7797 25 -87.7034
26 -87.7019 27 -87.7130 28 -87.6694 29 -87.7750 30 -87.3224
31 -87.6287 32 -87.1570 33 -87.6419 34 -87.6305 35 -87.2762
36 -87.1893 37 -87.7194 38 -87.6172 39 -87.7621 40 -87.6667
41 -87.7515 42 -87.6736 43 -87.7830 44 -87.7136 45 -87.7504
46 -87.6698 47 -87.8543 48 -87.7658 49 -87.6585 50 -87.1223
51 -87.5701 52 -87.5296 53 -87.7170 54 -87.4016 55 -87.5547
56 -87.1950 57 -87.6171 58 -87.5658 59 -87.5396 60 -87.6020
61 -87.6225 62 -87.6375 63 -87.6850 64 -87.6279 65 -87.1631
66 -87.6628 67 -87.6336 68 -87.6397 69 -87.6650 70 -87.3341
71 -87.8786 72 -87.8231 73 -73.5840 74 -73.6164 75 -73.5239
76 -73.5508 77 -73.5536 78 -73.4956 79 -73.5011 80 -73.5831
81 -73.5121 82 -73.4652 83 -73.5149 84 -73.3294 85 -73.5760
86 -73.7084 87 -73.4501 88 -73.4069 89 -73.4763 90 -73.6419
91 -73.5187 92 -73.5211 93 -73.3801 94 -73.3488 95 -73.5020
96 -73.2822 97 -73.5942 98 -73.5847 99 -73.4960 100 -73.4987
101 -73.4896 102 -73.4822 103 -73.5026 104 -73.5296 105 -73.7766
106 -73.6184 107 -73.7238 108 -73.4735 109 -73.4546 110 -73.5025
111 -73.4797 112 -73.6233 113 -73.7868 114 -73.7454 115 -73.5123
116 -73.6040 117 -73.5699 118 -73.6130 119 -73.5831 120 -73.5089
121 -73.5769 122 -73.5341 123 -73.7077 124 -73.7420 125 -73.6143
126 -73.4354 127 -73.4538 128 -73.3537 129 -73.4608 130 -73.7070
131 -73.5987 132 -73.4298 133 -73.4541 134 -73.5008 135 -73.4214
136 -73.7027 137 -73.4671 138 -73.5846 139 -73.5201 140 -73.6058
141 -73.5680 142 -73.5373 143 -73.5814 144 -73.5487 145 -73.5174
146 -73.5019 147 -73.5953 148 -73.7185 149 -73.5917 150 -73.5400
151 -73.6384 152 -73.5772 153 -73.5369 154 -73.6251 155 -73.5983
156 -73.7037 157 -73.4721 158 -73.7312 159 -73.7497 160 -73.5770
161 -73.5524 162 -73.5874 163 -73.3187 164 -73.4875 165 -73.4166
166 -73.4622 167 -73.4338 168 -73.3928 169 -73.5926 170 -73.6779
171 -73.5899 172 -73.5094 173 -73.4103 174 -73.4106 175 -73.5414
176 -73.5840 177 -73.4630 178 -73.4343 179 -73.4840 180 -73.5447
181 -73.5049 182 -73.4759 183 -73.5587 184 -73.5543 185 -73.5622
186 -73.5657 187 -73.6149 188 -73.4987 189 -73.4462 190 -73.5423
191 -73.4670 192 -73.4898 193 -73.4242 194 -73.5431 195 -73.4432
196 -73.3032 197 -73.5674 198 -73.5849 199 -73.5262 200 -73.5443
201 -73.5237 202 -73.6236 203 -73.6196 204 -73.6289 205 -73.7154
206 -73.7856 207 -73.4946 208 -50.8786 209 -50.9615 210 -50.9216
211 -50.9390 212 -50.9688 213 -50.9229 214 -50.8189 215 -51.0287
216 -50.7992 217 -35.0632 218 -35.1400 219 -35.0573 220 -35.1712
221 -35.2046 222 -35.1393 223 -34.9833 224 -35.1560 225 -35.0120
226 -35.0455 227 -35.0672 228 -35.0205 229 -35.0767 230 -35.0526
231 -35.0392 232 -35.0038 233 -35.1444 234 -34.9656
E-fermi : 0.2530 XC(G=0): -8.4379 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2204 2.00000
2 -19.0687 2.00000
3 -19.0513 2.00000
4 -19.0202 2.00000
5 -18.9880 2.00000
6 -18.9719 2.00000
7 -18.9347 2.00000
8 -18.8939 2.00000
9 -18.8749 2.00000
10 -18.8555 2.00000
11 -18.8443 2.00000
12 -18.8385 2.00000
13 -18.8101 2.00000
14 -18.7959 2.00000
15 -18.7679 2.00000
16 -18.7365 2.00000
17 -18.7155 2.00000
18 -18.7099 2.00000
19 -18.6904 2.00000
20 -18.6737 2.00000
21 -18.6595 2.00000
22 -18.6403 2.00000
23 -18.6169 2.00000
24 -18.5837 2.00000
25 -18.5780 2.00000
26 -18.5684 2.00000
27 -18.5173 2.00000
28 -18.4758 2.00000
29 -18.4454 2.00000
30 -18.4216 2.00000
31 -18.4069 2.00000
32 -18.3550 2.00000
33 -18.3490 2.00000
34 -18.3239 2.00000
35 -18.3011 2.00000
36 -18.2629 2.00000
37 -18.2405 2.00000
38 -18.2225 2.00000
39 -18.1895 2.00000
40 -18.1280 2.00000
41 -18.1132 2.00000
42 -18.1035 2.00000
43 -18.0474 2.00000
44 -18.0179 2.00000
45 -17.9863 2.00000
46 -17.9647 2.00000
47 -17.9378 2.00000
48 -17.9030 2.00000
49 -17.8873 2.00000
50 -17.8775 2.00000
51 -17.8491 2.00000
52 -17.8321 2.00000
53 -17.7915 2.00000
54 -17.7829 2.00000
55 -17.7742 2.00000
56 -17.7534 2.00000
57 -17.7488 2.00000
58 -17.7296 2.00000
59 -17.7196 2.00000
60 -17.7069 2.00000
61 -17.6882 2.00000
62 -17.6526 2.00000
63 -17.6357 2.00000
64 -17.6244 2.00000
65 -17.6006 2.00000
66 -17.5928 2.00000
67 -17.5410 2.00000
68 -17.4843 2.00000
69 -17.4666 2.00000
70 -17.4454 2.00000
71 -17.4296 2.00000
72 -17.4084 2.00000
73 -17.3846 2.00000
74 -17.3732 2.00000
75 -17.3605 2.00000
76 -17.3553 2.00000
77 -17.3471 2.00000
78 -17.3362 2.00000
79 -17.3282 2.00000
80 -17.3218 2.00000
81 -17.3085 2.00000
82 -17.3049 2.00000
83 -17.2965 2.00000
84 -17.2891 2.00000
85 -17.2885 2.00000
86 -17.2754 2.00000
87 -17.2702 2.00000
88 -17.2651 2.00000
89 -17.2571 2.00000
90 -17.2551 2.00000
91 -17.2515 2.00000
92 -17.2457 2.00000
93 -17.2429 2.00000
94 -17.2333 2.00000
95 -17.2300 2.00000
96 -17.2216 2.00000
97 -17.2169 2.00000
98 -17.2067 2.00000
99 -17.2050 2.00000
100 -17.2020 2.00000
101 -17.2010 2.00000
102 -17.1961 2.00000
103 -17.1918 2.00000
104 -17.1863 2.00000
105 -17.1850 2.00000
106 -17.1800 2.00000
107 -17.1748 2.00000
108 -17.1678 2.00000
109 -17.1655 2.00000
110 -17.1638 2.00000
111 -17.1595 2.00000
112 -17.1534 2.00000
113 -17.1524 2.00000
114 -17.1458 2.00000
115 -17.1415 2.00000
116 -17.1319 2.00000
117 -17.1295 2.00000
118 -17.1279 2.00000
119 -17.1232 2.00000
120 -17.1126 2.00000
121 -17.1084 2.00000
122 -17.0987 2.00000
123 -17.0975 2.00000
124 -17.0937 2.00000
125 -17.0874 2.00000
126 -17.0807 2.00000
127 -17.0772 2.00000
128 -17.0716 2.00000
129 -17.0642 2.00000
130 -17.0626 2.00000
131 -17.0497 2.00000
132 -17.0444 2.00000
133 -16.9741 2.00000
134 -16.9690 2.00000
135 -16.9370 2.00000
136 -10.5019 2.00000
137 -10.4960 2.00000
138 -10.4363 2.00000
139 -10.4333 2.00000
140 -10.3940 2.00000
141 -10.3539 2.00000
142 -10.3321 2.00000
143 -10.3109 2.00000
144 -10.2970 2.00000
145 -9.1872 2.00000
146 -8.7381 2.00000
147 -8.7158 2.00000
148 -8.6810 2.00000
149 -8.6427 2.00000
150 -8.5670 2.00000
151 -8.5175 2.00000
152 -8.4032 2.00000
153 -8.3726 2.00000
154 -8.3269 2.00000
155 -8.3185 2.00000
156 -8.2792 2.00000
157 -8.2745 2.00000
158 -8.2087 2.00000
159 -8.1735 2.00000
160 -8.1530 2.00000
161 -8.1286 2.00000
162 -8.0906 2.00000
163 -8.0485 2.00000
164 -7.9532 2.00000
165 -7.9155 2.00000
166 -7.8636 2.00000
167 -7.8523 2.00000
168 -7.8363 2.00000
169 -7.8127 2.00000
170 -7.7260 2.00000
171 -7.7040 2.00000
172 -7.6559 2.00000
173 -7.5934 2.00000
174 -7.5367 2.00000
175 -7.4699 2.00000
176 -7.2590 2.00000
177 -7.2265 2.00000
178 -7.2075 2.00000
179 -7.1832 2.00000
180 -7.1329 2.00000
181 -7.1108 2.00000
182 -7.0812 2.00000
183 -7.0348 2.00000
184 -6.9493 2.00000
185 -6.9225 2.00000
186 -6.6647 2.00000
187 -6.6036 2.00000
188 -6.5981 2.00000
189 -6.5361 2.00000
190 -6.4920 2.00000
191 -6.4611 2.00000
192 -6.4540 2.00000
193 -6.4376 2.00000
194 -6.4167 2.00000
195 -6.3940 2.00000
196 -6.3596 2.00000
197 -6.2784 2.00000
198 -6.2555 2.00000
199 -6.2392 2.00000
200 -6.2042 2.00000
201 -6.1649 2.00000
202 -6.0856 2.00000
203 -6.0766 2.00000
204 -6.0488 2.00000
205 -6.0380 2.00000
206 -6.0104 2.00000
207 -5.9649 2.00000
208 -5.9307 2.00000
209 -5.9152 2.00000
210 -5.8803 2.00000
211 -5.7885 2.00000
212 -5.7605 2.00000
213 -5.7040 2.00000
214 -5.6969 2.00000
215 -5.6711 2.00000
216 -5.5996 2.00000
217 -5.4849 2.00000
218 -5.4531 2.00000
219 -5.4264 2.00000
220 -5.3807 2.00000
221 -5.3733 2.00000
222 -5.3546 2.00000
223 -5.3498 2.00000
224 -5.3326 2.00000
225 -5.3207 2.00000
226 -5.2975 2.00000
227 -5.2935 2.00000
228 -5.2761 2.00000
229 -5.2692 2.00000
230 -5.2512 2.00000
231 -5.2328 2.00000
232 -5.2255 2.00000
233 -5.2111 2.00000
234 -5.2077 2.00000
235 -5.1988 2.00000
236 -5.1900 2.00000
237 -5.1864 2.00000
238 -5.1799 2.00000
239 -5.1629 2.00000
240 -5.1512 2.00000
241 -5.1293 2.00000
242 -5.1281 2.00000
243 -5.1208 2.00000
244 -5.1150 2.00000
245 -5.1049 2.00000
246 -5.0939 2.00000
247 -5.0909 2.00000
248 -5.0792 2.00000
249 -5.0772 2.00000
250 -5.0668 2.00000
251 -5.0595 2.00000
252 -5.0505 2.00000
253 -5.0471 2.00000
254 -5.0402 2.00000
255 -5.0310 2.00000
256 -5.0222 2.00000
257 -5.0045 2.00000
258 -4.9955 2.00000
259 -4.9880 2.00000
260 -4.9820 2.00000
261 -4.9762 2.00000
262 -4.9676 2.00000
263 -4.9614 2.00000
264 -4.9532 2.00000
265 -4.9386 2.00000
266 -4.9329 2.00000
267 -4.9194 2.00000
268 -4.9108 2.00000
269 -4.9008 2.00000
270 -4.8848 2.00000
271 -4.8810 2.00000
272 -4.8764 2.00000
273 -4.8643 2.00000
274 -4.8467 2.00000
275 -4.8358 2.00000
276 -4.8112 2.00000
277 -4.7905 2.00000
278 -4.7611 2.00000
279 -4.7376 2.00000
280 -3.7550 2.00000
281 -3.6764 2.00000
282 -3.6134 2.00000
283 -3.6046 2.00000
284 -3.5741 2.00000
285 -3.5274 2.00000
286 -3.5094 2.00000
287 -3.4868 2.00000
288 -3.4562 2.00000
289 -3.4409 2.00000
290 -3.4017 2.00000
291 -3.3843 2.00000
292 -3.3601 2.00000
293 -3.3376 2.00000
294 -3.3257 2.00000
295 -3.2866 2.00000
296 -3.2811 2.00000
297 -3.2176 2.00000
298 -3.0474 2.00000
299 -3.0383 2.00000
300 -3.0224 2.00000
301 -3.0066 2.00000
302 -2.9941 2.00000
303 -2.9802 2.00000
304 -2.9685 2.00000
305 -2.9418 2.00000
306 -2.9343 2.00000
307 -2.9228 2.00000
308 -2.9106 2.00000
309 -2.9043 2.00000
310 -2.8967 2.00000
311 -2.8933 2.00000
312 -2.8827 2.00000
313 -2.8734 2.00000
314 -2.8587 2.00000
315 -2.8440 2.00000
316 -2.8398 2.00000
317 -2.8151 2.00000
318 -2.8064 2.00000
319 -2.7917 2.00000
320 -2.7840 2.00000
321 -2.7601 2.00000
322 -2.7372 2.00000
323 -2.7344 2.00000
324 -2.7299 2.00000
325 -2.7006 2.00000
326 -2.6909 2.00000
327 -2.6835 2.00000
328 -2.6577 2.00000
329 -2.6451 2.00000
330 -2.6253 2.00000
331 -2.6212 2.00000
332 -2.6050 2.00000
333 -2.5946 2.00000
334 -2.5817 2.00000
335 -2.5662 2.00000
336 -2.5590 2.00000
337 -2.5425 2.00000
338 -2.5368 2.00000
339 -2.5150 2.00000
340 -2.5070 2.00000
341 -2.5025 2.00000
342 -2.4955 2.00000
343 -2.4817 2.00000
344 -2.4713 2.00000
345 -2.4601 2.00000
346 -2.4531 2.00000
347 -2.4357 2.00000
348 -2.4344 2.00000
349 -2.4248 2.00000
350 -2.4030 2.00000
351 -2.3915 2.00000
352 -2.3854 2.00000
353 -2.3779 2.00000
354 -2.3722 2.00000
355 -2.3556 2.00000
356 -2.3450 2.00000
357 -2.3295 2.00000
358 -2.3232 2.00000
359 -2.3206 2.00000
360 -2.3065 2.00000
361 -2.2917 2.00000
362 -2.2833 2.00000
363 -2.2686 2.00000
364 -2.2518 2.00000
365 -2.2418 2.00000
366 -2.2290 2.00000
367 -2.2147 2.00000
368 -2.2011 2.00000
369 -2.1708 2.00000
370 -2.1602 2.00000
371 -2.1441 2.00000
372 -2.1378 2.00000
373 -2.1290 2.00000
374 -2.1143 2.00000
375 -2.1063 2.00000
376 -2.0971 2.00000
377 -2.0937 2.00000
378 -2.0801 2.00000
379 -2.0760 2.00000
380 -2.0655 2.00000
381 -2.0460 2.00000
382 -2.0414 2.00000
383 -2.0372 2.00000
384 -2.0258 2.00000
385 -2.0065 2.00000
386 -2.0037 2.00000
387 -1.9913 2.00000
388 -1.9883 2.00000
389 -1.9749 2.00000
390 -1.9706 2.00000
391 -1.9508 2.00000
392 -1.9399 2.00000
393 -1.9350 2.00000
394 -1.9215 2.00000
395 -1.9114 2.00000
396 -1.8960 2.00000
397 -1.8904 2.00000
398 -1.8834 2.00000
399 -1.8591 2.00000
400 -1.8569 2.00000
401 -1.8546 2.00000
402 -1.8478 2.00000
403 -1.8325 2.00000
404 -1.8281 2.00000
405 -1.8189 2.00000
406 -1.8140 2.00000
407 -1.8034 2.00000
408 -1.7953 2.00000
409 -1.7793 2.00000
410 -1.7678 2.00000
411 -1.7621 2.00000
412 -1.7606 2.00000
413 -1.7518 2.00000
414 -1.7368 2.00000
415 -1.7279 2.00000
416 -1.7091 2.00000
417 -1.6965 2.00000
418 -1.6891 2.00000
419 -1.6797 2.00000
420 -1.6763 2.00000
421 -1.6681 2.00000
422 -1.6649 2.00000
423 -1.6436 2.00000
424 -1.6348 2.00000
425 -1.6309 2.00000
426 -1.6241 2.00000
427 -1.6069 2.00000
428 -1.6013 2.00000
429 -1.5976 2.00000
430 -1.5838 2.00000
431 -1.5726 2.00000
432 -1.5645 2.00000
433 -1.5586 2.00000
434 -1.5533 2.00000
435 -1.5498 2.00000
436 -1.5303 2.00000
437 -1.5189 2.00000
438 -1.5109 2.00000
439 -1.4980 2.00000
440 -1.4795 2.00000
441 -1.4657 2.00000
442 -1.4570 2.00000
443 -1.4533 2.00000
444 -1.4259 2.00000
445 -1.4161 2.00000
446 -1.4072 2.00000
447 -1.3952 2.00000
448 -1.3728 2.00000
449 -1.3693 2.00000
450 -1.3614 2.00000
451 -1.3572 2.00000
452 -1.3552 2.00000
453 -1.3410 2.00000
454 -1.3296 2.00000
455 -1.3229 2.00000
456 -1.3174 2.00000
457 -1.2934 2.00000
458 -1.2882 2.00000
459 -1.2828 2.00000
460 -1.2691 2.00000
461 -1.2554 2.00000
462 -1.2467 2.00000
463 -1.2252 2.00000
464 -1.2127 2.00000
465 -1.2107 2.00000
466 -1.2062 2.00000
467 -1.1990 2.00000
468 -1.1804 2.00000
469 -1.1755 2.00000
470 -1.1532 2.00000
471 -1.1400 2.00000
472 -1.1254 2.00000
473 -1.1162 2.00000
474 -1.1113 2.00000
475 -1.0930 2.00000
476 -1.0818 2.00000
477 -1.0642 2.00000
478 -1.0565 2.00000
479 -1.0423 2.00000
480 -1.0176 2.00000
481 -1.0061 2.00000
482 -1.0043 2.00000
483 -0.9711 2.00000
484 -0.9668 2.00000
485 -0.9587 2.00000
486 -0.9381 2.00000
487 -0.9265 2.00000
488 -0.9132 2.00000
489 -0.9063 2.00000
490 -0.9029 2.00000
491 -0.8872 2.00000
492 -0.8784 2.00000
493 -0.8724 2.00000
494 -0.8647 2.00000
495 -0.8535 2.00000
496 -0.8370 2.00000
497 -0.8283 2.00000
498 -0.8213 2.00000
499 -0.8179 2.00000
500 -0.7955 2.00000
501 -0.7897 2.00000
502 -0.7843 2.00000
503 -0.7755 2.00000
504 -0.7570 2.00000
505 -0.7366 2.00000
506 -0.7333 2.00000
507 -0.7306 2.00000
508 -0.7273 2.00000
509 -0.7121 2.00000
510 -0.7026 2.00000
511 -0.6879 2.00000
512 -0.6860 2.00000
513 -0.6784 2.00000
514 -0.6718 2.00000
515 -0.6620 2.00000
516 -0.6554 2.00000
517 -0.6411 2.00000
518 -0.6267 2.00000
519 -0.6161 2.00000
520 -0.6074 2.00000
521 -0.5938 2.00000
522 -0.5859 2.00000
523 -0.5722 2.00000
524 -0.5673 2.00000
525 -0.5508 2.00000
526 -0.5472 2.00000
527 -0.5382 2.00000
528 -0.5237 2.00000
529 -0.5142 2.00000
530 -0.5110 2.00000
531 -0.4897 2.00000
532 -0.4849 2.00000
533 -0.4705 2.00000
534 -0.4528 2.00001
535 -0.4335 2.00001
536 -0.4284 2.00002
537 -0.4186 2.00002
538 -0.4118 2.00003
539 -0.3995 2.00004
540 -0.3931 2.00005
541 -0.3788 2.00007
542 -0.3610 2.00013
543 -0.3470 2.00019
544 -0.3411 2.00022
545 -0.3233 2.00036
546 -0.3166 2.00043
547 -0.3107 2.00050
548 -0.2996 2.00066
549 -0.2960 2.00072
550 -0.2830 2.00100
551 -0.2668 2.00147
552 -0.2622 2.00164
553 -0.2447 2.00244
554 -0.2332 2.00314
555 -0.2307 2.00330
556 -0.1986 2.00637
557 -0.1963 2.00666
558 -0.1810 2.00888
559 -0.1485 2.01560
560 -0.1332 2.01984
561 -0.1103 2.02761
562 -0.0958 2.03334
563 -0.0879 2.03671
564 -0.0779 2.04114
565 -0.0544 2.05193
566 -0.0445 2.05640
567 -0.0292 2.06272
568 -0.0059 2.06956
569 0.0133 2.07070
570 0.0551 2.04800
571 0.0616 2.04014
572 0.0695 2.02857
573 0.1093 1.93232
574 0.1136 1.91763
575 0.1462 1.77666
576 0.1544 1.73275
577 5.6918 0.00000
578 6.6920 0.00000
579 6.7138 0.00000
580 6.7340 0.00000
581 6.7580 0.00000
582 6.8297 0.00000
583 6.8806 0.00000
584 7.3358 0.00000
585 7.4132 0.00000
586 7.4193 0.00000
587 7.4636 0.00000
588 7.4712 0.00000
589 7.4976 0.00000
590 7.5134 0.00000
591 7.5193 0.00000
592 7.5327 0.00000
593 7.5641 0.00000
594 7.5965 0.00000
595 7.6445 0.00000
596 7.8802 0.00000
597 7.9230 0.00000
598 7.9722 0.00000
599 7.9898 0.00000
600 8.0314 0.00000
601 8.0587 0.00000
602 8.0770 0.00000
603 8.1216 0.00000
604 8.1351 0.00000
605 8.1559 0.00000
606 8.1881 0.00000
607 8.2143 0.00000
608 8.2469 0.00000
609 8.2700 0.00000
610 8.3190 0.00000
611 8.3276 0.00000
612 8.3581 0.00000
613 8.3807 0.00000
614 8.4145 0.00000
615 8.4327 0.00000
616 8.4569 0.00000
617 8.4932 0.00000
618 8.5013 0.00000
619 8.5364 0.00000
620 8.5710 0.00000
621 8.5908 0.00000
622 8.6142 0.00000
623 8.6261 0.00000
624 8.6428 0.00000
625 8.6786 0.00000
626 8.7024 0.00000
627 8.7243 0.00000
628 8.7332 0.00000
629 8.7558 0.00000
630 8.7758 0.00000
631 8.7823 0.00000
632 8.8144 0.00000
633 8.8457 0.00000
634 8.8674 0.00000
635 8.8883 0.00000
636 8.8990 0.00000
637 8.9189 0.00000
638 8.9474 0.00000
639 8.9683 0.00000
640 8.9812 0.00000
641 8.9999 0.00000
642 9.0145 0.00000
643 9.0472 0.00000
644 9.0640 0.00000
645 9.0731 0.00000
646 9.0858 0.00000
647 9.0949 0.00000
648 9.1172 0.00000
649 9.1405 0.00000
650 9.1579 0.00000
651 9.1736 0.00000
652 9.1888 0.00000
653 9.2047 0.00000
654 9.2315 0.00000
655 9.2349 0.00000
656 9.2526 0.00000
657 9.2676 0.00000
658 9.2841 0.00000
659 9.2953 0.00000
660 9.3102 0.00000
661 9.3257 0.00000
662 9.3357 0.00000
663 9.3448 0.00000
664 9.3702 0.00000
665 9.3775 0.00000
666 9.3948 0.00000
667 9.4061 0.00000
668 9.4293 0.00000
669 9.4369 0.00000
670 9.4638 0.00000
671 9.4668 0.00000
672 9.4818 0.00000
673 9.5082 0.00000
674 9.5107 0.00000
675 9.5282 0.00000
676 9.5395 0.00000
677 9.5512 0.00000
678 9.5574 0.00000
679 9.5790 0.00000
680 9.6022 0.00000
681 9.6082 0.00000
682 9.6218 0.00000
683 9.6305 0.00000
684 9.6433 0.00000
685 9.6618 0.00000
686 9.6691 0.00000
687 9.6900 0.00000
688 9.7068 0.00000
689 9.7104 0.00000
690 9.7358 0.00000
691 9.7443 0.00000
692 9.7542 0.00000
693 9.7671 0.00000
694 9.7772 0.00000
695 9.7962 0.00000
696 9.8042 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.903 26.376 -0.000 -0.002 -0.001 -0.001 -0.004 -0.001
26.376 36.809 -0.000 -0.003 -0.001 -0.001 -0.005 -0.002
-0.000 -0.000 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.897
-0.001 -0.001 7.898 -0.001 0.000 14.736 -0.001 0.001
-0.004 -0.005 -0.001 7.898 -0.000 -0.001 14.736 -0.000
-0.001 -0.002 0.000 -0.000 7.897 0.001 -0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.246 -7.012 0.145 0.142 0.159 -0.057 -0.057 -0.063
-7.012 3.842 -0.093 -0.080 -0.101 0.034 0.031 0.038
0.145 -0.093 6.009 0.034 -0.251 -1.977 -0.009 0.097
0.142 -0.080 0.034 6.477 -0.105 -0.009 -2.166 0.037
0.159 -0.101 -0.251 -0.105 5.781 0.097 0.037 -1.890
-0.057 0.034 -1.977 -0.009 0.097 0.670 0.003 -0.037
-0.057 0.031 -0.009 -2.166 0.037 0.003 0.744 -0.014
-0.063 0.038 0.097 0.037 -1.890 -0.037 -0.014 0.637
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13833.39936-13503.37973-11153.19599 166.15821 351.24568 157.78220
Hartree 9377.71594 9495.83090 10041.21711 74.68406 169.09351 63.14241
E(xc) -5307.45999 -5306.78853 -5304.01525 0.15446 0.33663 0.16242
Local -12368.98327-12773.29185-15464.32048 -234.93674 -496.76311 -206.62440
n-local -1146.31674 -1148.21317 -1060.51920 3.12114 3.48762 1.88368
augment 587.61117 586.39097 566.87334 -0.64930 -1.66441 -0.97651
Kinetic 21244.97354 21199.00798 20838.64087 -9.33058 -39.55034 -21.37444
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2127177 -21.7974221 -106.6736113 -0.7987400 -13.8144080 -6.0046253
in kB -8.6341018 -10.9338436 -53.5087394 -0.4006574 -6.9294697 -3.0119908
external PRESSURE = -24.3588950 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.282E+00 -.139E+02 0.107E+02 0.559E+00 0.141E+02 -.989E+01 -.228E+00 -.116E+00 -.709E+00 -.103E-02 -.335E-02 -.201E-02
0.723E+01 -.718E+01 -.413E+01 -.804E+01 0.851E+01 0.468E+01 0.760E+00 -.139E+01 -.562E+00 -.103E-02 -.657E-03 0.192E-02
0.469E+01 0.119E+01 0.344E+01 -.453E+01 -.750E+00 -.321E+01 -.176E+00 -.406E+00 -.259E+00 -.166E-02 -.153E-02 0.186E-02
0.134E+02 -.437E+01 -.127E+02 -.137E+02 0.415E+01 0.121E+02 0.237E+00 0.237E+00 0.620E+00 0.153E-03 0.317E-03 0.282E-02
0.452E+02 -.321E+01 0.394E+02 -.467E+02 0.147E+01 -.419E+02 0.158E+01 0.167E+01 0.241E+01 -.114E-02 -.966E-04 0.740E-03
0.761E+01 -.514E+02 0.423E+02 -.978E+01 0.535E+02 -.453E+02 0.216E+01 -.215E+01 0.290E+01 -.356E-03 -.153E-02 -.225E-02
0.132E+01 0.145E+02 0.901E+01 -.805E+00 -.131E+02 -.805E+01 -.630E+00 -.153E+01 -.936E+00 0.160E-03 -.126E-02 -.981E-03
-.108E+02 0.540E+02 -.220E+02 0.906E+01 -.577E+02 0.229E+02 0.168E+01 0.372E+01 -.818E+00 -.302E-03 -.272E-02 -.270E-02
-.750E+00 0.795E+01 0.243E+01 0.149E+00 -.764E+01 -.231E+01 0.657E+00 -.424E+00 -.723E-01 -.533E-04 0.168E-02 0.617E-03
0.552E+02 0.103E+02 -.525E+02 -.565E+02 -.803E+01 0.544E+02 0.137E+01 -.219E+01 -.187E+01 0.465E-03 0.159E-02 0.199E-02
0.118E+02 0.373E+01 0.262E+01 -.110E+02 -.309E+01 -.258E+01 -.904E+00 -.702E+00 0.412E-01 -.752E-03 0.357E-02 0.256E-02
0.103E+02 -.104E+02 -.539E+01 -.109E+02 0.873E+01 0.473E+01 0.537E+00 0.167E+01 0.683E+00 0.498E-03 0.147E-02 0.228E-02
-.654E+02 0.226E+01 0.251E+02 0.687E+02 -.206E+01 -.254E+02 -.325E+01 -.197E+00 0.385E+00 -.120E-03 -.594E-03 -.119E-02
0.974E+01 0.142E+02 -.101E+01 -.939E+01 -.146E+02 0.702E+00 -.471E+00 0.326E+00 0.327E+00 0.876E-03 -.585E-03 -.252E-02
-.689E+01 0.691E+01 0.195E+01 0.677E+01 -.662E+01 -.244E+01 0.138E+00 -.198E+00 0.442E+00 -.405E-04 0.966E-03 -.159E-02
0.131E+02 -.789E+01 -.313E+01 -.132E+02 0.644E+01 0.291E+01 0.173E+00 0.141E+01 0.861E-01 0.170E-03 0.181E-02 -.170E-02
-.483E+02 0.101E+02 0.229E+02 0.521E+02 -.934E+01 -.243E+02 -.372E+01 -.715E+00 0.144E+01 -.722E-03 0.177E-02 -.257E-04
0.426E+02 0.239E+01 -.410E+02 -.449E+02 0.511E-01 0.438E+02 0.230E+01 -.242E+01 -.282E+01 -.594E-03 -.134E-02 -.173E-03
-.556E+01 0.154E+01 -.992E+01 0.467E+01 -.133E+01 0.883E+01 0.890E+00 -.112E+00 0.110E+01 -.153E-02 -.178E-02 -.467E-03
0.274E+02 0.945E+00 -.738E+01 -.256E+02 -.178E+01 0.610E+01 -.190E+01 0.762E+00 0.129E+01 -.945E-03 -.137E-02 0.209E-03
-.488E+02 0.674E+01 0.256E+02 0.532E+02 -.588E+01 -.267E+02 -.449E+01 -.801E+00 0.938E+00 -.758E-03 0.438E-03 -.714E-03
0.478E+02 0.286E+01 -.418E+02 -.495E+02 -.188E+00 0.439E+02 0.168E+01 -.256E+01 -.207E+01 0.296E-04 0.223E-02 0.657E-03
-.946E+00 -.918E+01 0.474E+01 0.230E+00 0.927E+01 -.531E+01 0.768E+00 -.129E+00 0.391E+00 -.871E-03 0.208E-03 0.450E-03
0.988E+01 -.469E+01 -.135E+01 -.916E+01 0.353E+01 0.165E+01 -.747E+00 0.119E+01 -.318E+00 -.975E-03 0.819E-03 0.786E-03
0.890E+01 -.184E+02 0.152E+02 -.775E+01 0.179E+02 -.145E+02 -.109E+01 0.488E+00 -.715E+00 0.886E-03 -.211E-02 -.207E-02
-.138E+02 -.140E+00 0.351E+01 0.127E+02 0.497E+00 -.252E+01 0.102E+01 -.351E+00 -.101E+01 0.899E-03 -.190E-03 0.194E-03
0.221E+01 0.251E+00 0.889E+01 -.261E+01 -.560E+00 -.892E+01 0.402E+00 0.301E+00 0.700E-01 0.164E-02 0.277E-03 0.101E-02
0.801E+00 0.298E+01 0.450E+01 -.487E+00 -.274E+01 -.467E+01 -.332E+00 -.282E+00 0.122E+00 0.134E-02 0.110E-02 0.125E-02
0.140E+02 -.892E+01 -.912E+01 -.126E+02 0.941E+01 0.900E+01 -.135E+01 -.491E+00 0.158E+00 -.222E-03 0.110E-02 0.119E-02
0.115E+01 -.513E+02 0.533E+02 -.382E+01 0.528E+02 -.555E+02 0.283E+01 -.155E+01 0.229E+01 0.153E-02 -.138E-02 -.390E-03
0.117E+02 0.121E+02 -.388E+01 -.113E+02 -.118E+02 0.475E+01 -.524E+00 -.339E+00 -.893E+00 -.139E-03 0.785E-04 -.879E-03
-.228E+01 0.581E+02 -.292E+02 0.118E+01 -.623E+02 0.297E+02 0.107E+01 0.429E+01 -.379E+00 0.901E-04 -.138E-02 -.127E-02
-.730E+01 0.355E+01 -.440E+01 0.661E+01 -.339E+01 0.351E+01 0.654E+00 -.243E+00 0.104E+01 0.179E-02 0.166E-02 0.131E-02
0.102E+02 0.820E+01 -.427E+01 -.853E+01 -.762E+01 0.297E+01 -.169E+01 -.661E+00 0.123E+01 -.156E-04 0.153E-02 0.383E-03
-.209E+02 0.965E+01 -.367E+02 0.234E+02 -.115E+02 0.398E+02 -.245E+01 0.188E+01 -.313E+01 0.203E-02 0.231E-02 0.244E-02
0.489E+02 -.112E+02 0.265E+02 -.528E+02 0.932E+01 -.279E+02 0.402E+01 0.189E+01 0.121E+01 0.158E-03 0.759E-03 0.345E-03
-.396E+01 0.703E+01 -.158E+01 0.273E+01 -.742E+01 0.122E+01 0.119E+01 0.443E+00 0.418E+00 0.301E-03 0.382E-04 -.435E-03
-.892E+01 0.148E+02 -.868E+01 0.869E+01 -.152E+02 0.835E+01 0.293E+00 0.428E+00 0.360E+00 0.312E-03 -.809E-04 -.117E-02
0.153E+02 0.301E+01 0.153E+01 -.147E+02 -.273E+01 -.105E+01 -.564E+00 -.263E+00 -.523E+00 0.468E-03 -.333E-03 -.165E-02
0.186E+01 0.465E+01 -.801E+00 -.163E+01 -.509E+01 0.875E+00 -.184E+00 0.434E+00 -.191E+00 0.320E-03 0.104E-02 -.641E-03
0.696E+01 -.540E+01 -.613E+01 -.669E+01 0.394E+01 0.582E+01 -.245E+00 0.145E+01 0.362E+00 0.133E-02 0.126E-03 0.204E-03
-.485E+01 0.388E+01 0.989E+01 0.462E+01 -.410E+01 -.948E+01 0.224E+00 0.222E+00 -.405E+00 0.489E-03 -.181E-02 -.130E-02
-.197E+01 0.672E+01 0.566E+01 0.829E+00 -.527E+01 -.532E+01 0.123E+01 -.159E+01 -.306E+00 0.735E-03 -.238E-02 -.616E-03
0.120E+02 0.437E+01 -.105E+02 -.103E+02 -.430E+01 0.945E+01 -.174E+01 -.173E-01 0.107E+01 0.118E-02 -.136E-02 -.121E-02
0.913E+01 0.348E+01 -.129E+00 -.854E+01 -.318E+01 -.320E+00 -.617E+00 -.344E+00 0.377E+00 0.182E-04 -.107E-02 -.594E-03
-.431E+01 0.352E+01 0.771E+00 0.485E+01 -.408E+01 -.619E+00 -.554E+00 0.612E+00 -.112E+00 0.922E-03 0.172E-02 0.182E-02
0.563E+00 -.127E+02 -.231E+01 -.724E+00 0.128E+02 0.210E+01 0.313E+00 -.606E-01 0.157E+00 -.607E-03 0.328E-03 0.924E-03
-.950E+00 -.113E+02 0.375E+01 0.163E+01 0.110E+02 -.265E+01 -.671E+00 0.336E+00 -.105E+01 0.632E-03 0.689E-04 0.199E-02
-.135E+01 -.141E+02 0.112E+02 0.218E+01 0.143E+02 -.107E+02 -.902E+00 -.964E-01 -.423E+00 -.273E-03 -.216E-02 -.102E-02
-.629E+02 0.502E+00 -.242E+02 0.666E+02 -.131E+01 0.256E+02 -.372E+01 0.742E+00 -.151E+01 0.101E-03 -.775E-03 0.245E-03
-.315E+01 -.327E+01 0.102E+02 0.354E+01 0.315E+01 -.986E+01 -.445E+00 0.998E-01 -.371E+00 -.212E-03 -.902E-03 0.825E-03
-.156E+02 0.314E+00 0.247E+00 0.152E+02 -.118E+01 -.720E-01 0.448E+00 0.832E+00 -.195E+00 -.129E-02 -.856E-03 0.248E-02
-.278E+01 -.382E+01 -.107E+02 0.449E+01 0.415E+01 0.102E+02 -.167E+01 -.396E+00 0.503E+00 0.126E-02 0.630E-03 0.104E-03
-.603E+01 -.586E+02 0.426E+02 0.354E+01 0.598E+02 -.449E+02 0.251E+01 -.116E+01 0.233E+01 -.789E-03 -.237E-02 -.119E-02
-.213E+01 0.169E+02 -.453E+01 0.216E+01 -.163E+02 0.582E+01 -.133E+00 -.648E+00 -.129E+01 0.993E-04 -.423E-03 -.128E-02
-.212E+02 0.545E+02 -.280E+02 0.194E+02 -.581E+02 0.282E+02 0.188E+01 0.365E+01 -.233E+00 0.119E-03 -.288E-02 -.226E-02
-.778E+01 0.577E+01 0.450E-01 0.749E+01 -.565E+01 -.611E-01 0.326E+00 -.230E+00 -.117E-01 -.163E-02 0.151E-02 0.202E-02
-.152E+02 0.122E+02 -.218E+01 0.164E+02 -.124E+02 0.127E+01 -.111E+01 0.183E+00 0.809E+00 -.484E-03 0.966E-03 0.106E-02
0.606E+00 0.316E+01 0.843E+01 -.509E+00 -.257E+01 -.804E+01 -.171E+00 -.494E+00 -.407E+00 -.858E-03 0.231E-02 0.161E-02
-.126E+02 -.443E+01 0.466E+01 0.119E+02 0.357E+01 -.472E+01 0.832E+00 0.914E+00 -.498E-01 -.128E-02 0.969E-03 0.167E-02
-.229E+02 -.629E+01 -.843E+01 0.214E+02 0.500E+01 0.788E+01 0.146E+01 0.127E+01 0.582E+00 0.277E-03 0.717E-04 -.120E-02
-.696E+01 0.120E+02 -.500E+00 0.695E+01 -.121E+02 0.780E+00 -.439E-02 0.226E+00 -.169E+00 -.134E-02 -.243E-03 -.191E-02
-.388E+01 0.518E+01 -.952E+00 0.404E+01 -.433E+01 0.147E+01 -.189E+00 -.803E+00 -.515E+00 0.171E-03 0.150E-03 -.131E-02
-.312E+01 0.906E+01 -.108E+02 0.370E+01 -.862E+01 0.103E+02 -.552E+00 -.406E+00 0.363E+00 -.842E-03 0.253E-02 -.953E-03
-.535E+02 0.229E+01 0.193E+02 0.578E+02 -.933E+00 -.203E+02 -.444E+01 -.140E+01 0.106E+01 -.862E-03 0.183E-02 0.717E-03
-.176E+02 0.229E+01 0.780E+01 0.177E+02 -.190E+01 -.719E+01 -.308E-01 -.357E+00 -.630E+00 -.154E-04 -.287E-03 -.355E-03
-.139E+02 -.512E+01 0.227E+01 0.131E+02 0.489E+01 -.240E+01 0.830E+00 0.256E+00 0.120E+00 0.493E-03 -.233E-02 -.187E-02
0.187E+01 0.313E+01 -.387E+01 -.573E+00 -.205E+01 0.424E+01 -.127E+01 -.113E+01 -.331E+00 -.226E-03 -.433E-03 -.149E-04
-.601E+01 -.725E+01 -.154E+01 0.660E+01 0.701E+01 0.167E+01 -.715E+00 0.142E+00 -.212E+00 0.107E-02 -.437E-03 -.873E-03
0.210E+02 -.869E+01 -.342E+02 -.230E+02 0.101E+02 0.376E+02 0.196E+01 -.144E+01 -.331E+01 -.811E-03 0.246E-02 0.743E-03
-.515E+01 -.130E+02 -.682E+01 0.496E+01 0.128E+02 0.595E+01 0.285E+00 0.119E+00 0.913E+00 0.130E-02 -.141E-03 0.888E-03
0.941E+01 0.677E+01 0.104E+02 -.798E+01 -.628E+01 -.960E+01 -.146E+01 -.451E+00 -.833E+00 0.387E-03 0.533E-03 0.964E-03
0.871E+01 -.591E+02 -.615E+02 -.108E+02 0.715E+02 0.760E+02 0.205E+01 -.124E+02 -.145E+02 -.249E-02 -.461E-02 -.694E-03
0.453E+00 0.235E+02 0.522E+02 0.376E+01 -.342E+02 -.681E+02 -.415E+01 0.108E+02 0.159E+02 -.324E-03 -.157E-02 0.370E-02
-.909E+01 -.492E+02 0.787E+02 0.118E+02 0.611E+02 -.938E+02 -.269E+01 -.119E+02 0.152E+02 -.165E-02 -.573E-02 -.155E-02
0.382E+02 0.340E+02 -.101E+03 -.392E+02 -.443E+02 0.117E+03 0.985E+00 0.103E+02 -.160E+02 0.590E-03 0.270E-02 0.497E-02
0.628E+02 -.787E+01 0.769E+02 -.763E+02 0.999E+01 -.932E+02 0.135E+02 -.200E+01 0.164E+02 0.166E-02 0.160E-03 0.209E-02
0.541E+02 0.211E+02 -.816E+02 -.670E+02 -.266E+02 0.974E+02 0.129E+02 0.547E+01 -.157E+02 -.155E-02 -.107E-02 0.451E-02
-.180E+01 -.745E+02 -.551E+02 0.117E+02 0.876E+02 0.680E+02 -.988E+01 -.131E+02 -.129E+02 -.197E-02 0.876E-04 0.293E-02
-.415E+02 -.614E+02 -.323E+02 0.572E+02 0.709E+02 0.442E+02 -.159E+02 -.957E+01 -.120E+02 -.164E-02 0.381E-03 0.927E-03
0.239E+02 -.213E+02 0.715E+02 -.286E+02 0.284E+02 -.834E+02 0.458E+01 -.709E+01 0.119E+02 -.585E-03 -.436E-03 0.151E-02
0.465E+01 0.965E+02 -.718E+02 -.394E+01 -.111E+03 0.891E+02 -.683E+00 0.147E+02 -.173E+02 0.371E-03 -.495E-02 -.645E-02
0.476E+02 0.307E+02 0.369E+02 -.576E+02 -.330E+02 -.486E+02 0.101E+02 0.235E+01 0.116E+02 -.660E-03 -.143E-02 -.147E-02
0.338E+02 -.166E+02 -.674E+02 -.431E+02 0.250E+02 0.823E+02 0.926E+01 -.838E+01 -.149E+02 0.331E-03 -.392E-02 -.410E-02
-.414E+02 -.412E+01 -.443E+02 0.532E+02 -.192E+01 0.603E+02 -.118E+02 0.604E+01 -.160E+02 0.799E-04 -.429E-02 -.431E-02
-.298E+02 -.379E+02 0.901E+02 0.411E+02 0.391E+02 -.106E+03 -.114E+02 -.121E+01 0.156E+02 -.166E-02 -.429E-02 -.330E-02
-.367E+01 -.253E+02 -.520E+02 0.552E+01 0.355E+02 0.650E+02 -.181E+01 -.101E+02 -.130E+02 -.116E-02 0.468E-03 0.363E-02
0.209E+02 0.678E+02 0.586E+02 -.177E+02 -.820E+02 -.764E+02 -.320E+01 0.141E+02 0.178E+02 0.143E-02 0.337E-02 0.337E-02
0.889E+01 -.401E+02 0.646E+02 -.101E+02 0.514E+02 -.787E+02 0.121E+01 -.112E+02 0.140E+02 -.818E-03 0.645E-02 0.336E-02
0.307E+02 0.191E+02 -.831E+02 -.310E+02 -.300E+02 0.976E+02 0.194E+00 0.110E+02 -.145E+02 0.155E-03 -.786E-03 0.268E-03
0.444E+02 -.484E+02 0.790E+02 -.579E+02 0.589E+02 -.963E+02 0.135E+02 -.105E+02 0.173E+02 0.232E-02 0.266E-02 0.282E-02
0.579E+02 0.260E+02 -.912E+02 -.723E+02 -.322E+02 0.110E+03 0.144E+02 0.625E+01 -.191E+02 -.129E-03 0.265E-02 0.452E-02
-.105E+03 0.360E+02 0.790E+02 0.121E+03 -.407E+02 -.979E+02 -.163E+02 0.473E+01 0.189E+02 -.116E-02 0.823E-03 0.141E-02
-.281E+02 -.131E+02 -.181E+02 0.294E+02 0.212E+02 0.264E+02 -.129E+01 -.797E+01 -.844E+01 0.298E-03 -.194E-02 -.188E-02
0.100E+02 0.518E+02 0.705E+02 -.922E+01 -.641E+02 -.868E+02 -.772E+00 0.123E+02 0.163E+02 0.804E-03 0.545E-03 -.527E-02
0.348E+02 -.156E+02 0.575E+02 -.505E+02 0.212E+02 -.698E+02 0.157E+02 -.550E+01 0.123E+02 -.207E-03 -.653E-03 -.274E-02
0.474E+02 0.233E+02 -.873E+02 -.521E+02 -.342E+02 0.103E+03 0.466E+01 0.108E+02 -.160E+02 0.541E-03 0.473E-02 -.897E-03
0.634E+02 -.176E+02 0.703E+02 -.760E+02 0.228E+02 -.843E+02 0.126E+02 -.514E+01 0.140E+02 0.456E-04 0.128E-03 -.266E-02
0.402E+02 0.415E+02 -.553E+02 -.511E+02 -.510E+02 0.674E+02 0.109E+02 0.944E+01 -.122E+02 0.187E-03 0.172E-02 -.350E-02
-.304E+02 -.157E+02 -.656E+02 0.435E+02 0.230E+02 0.806E+02 -.132E+02 -.727E+01 -.150E+02 0.217E-02 0.180E-02 -.966E-03
-.409E+02 0.263E+02 0.700E+02 0.536E+02 -.296E+02 -.864E+02 -.128E+02 0.333E+01 0.164E+02 -.115E-02 0.141E-03 -.311E-02
-.249E+02 -.463E+02 -.452E+02 0.307E+02 0.578E+02 0.607E+02 -.582E+01 -.114E+02 -.156E+02 -.837E-03 0.408E-02 0.113E-02
-.216E+01 0.636E+02 0.504E+02 0.940E+01 -.761E+02 -.669E+02 -.730E+01 0.125E+02 0.166E+02 -.582E-03 -.175E-02 -.318E-04
0.283E+02 -.123E+02 0.583E+02 -.382E+02 0.187E+02 -.720E+02 0.985E+01 -.647E+01 0.136E+02 -.161E-02 -.153E-03 -.124E-02
0.293E+02 0.231E+02 -.635E+02 -.320E+02 -.325E+02 0.770E+02 0.277E+01 0.950E+01 -.134E+02 -.195E-02 -.191E-02 0.145E-02
0.731E+02 -.309E+02 0.833E+02 -.880E+02 0.390E+02 -.102E+03 0.149E+02 -.811E+01 0.189E+02 -.523E-03 -.324E-02 -.860E-03
0.491E+02 0.352E+02 -.727E+02 -.600E+02 -.425E+02 0.875E+02 0.110E+02 0.733E+01 -.148E+02 -.214E-02 -.190E-02 0.519E-03
-.853E+02 0.107E+02 0.740E+02 0.997E+02 -.127E+02 -.898E+02 -.144E+02 0.196E+01 0.158E+02 -.930E-03 -.901E-04 -.863E-03
-.571E+02 -.267E+02 -.263E+02 0.665E+02 0.334E+02 0.377E+02 -.938E+01 -.673E+01 -.113E+02 -.584E-03 0.109E-02 -.169E-02
-.172E+02 0.632E+02 0.688E+02 0.261E+02 -.790E+02 -.874E+02 -.891E+01 0.158E+02 0.186E+02 -.743E-03 0.238E-02 0.138E-02
0.585E+02 -.145E+02 0.534E+02 -.749E+02 0.186E+02 -.634E+02 0.165E+02 -.413E+01 0.101E+02 -.824E-03 0.126E-02 0.194E-03
-.272E+02 0.218E+01 -.609E+02 0.353E+02 -.138E+02 0.764E+02 -.815E+01 0.117E+02 -.154E+02 -.112E-02 -.112E-03 -.471E-03
0.529E+02 -.549E+02 0.625E+02 -.677E+02 0.648E+02 -.778E+02 0.148E+02 -.992E+01 0.153E+02 -.220E-02 0.752E-03 0.207E-02
0.537E+02 0.417E+02 -.724E+02 -.664E+02 -.510E+02 0.884E+02 0.130E+02 0.920E+01 -.160E+02 -.112E-02 0.146E-02 0.593E-03
-.559E+02 0.643E+02 0.492E+02 0.676E+02 -.781E+02 -.613E+02 -.119E+02 0.138E+02 0.120E+02 -.111E-02 0.455E-02 -.684E-03
0.934E+01 -.684E+02 -.646E+02 -.992E+01 0.822E+02 0.822E+02 0.601E+00 -.136E+02 -.176E+02 0.162E-02 -.374E-02 -.185E-02
0.216E+01 0.387E+02 0.736E+02 -.392E+01 -.519E+02 -.901E+02 0.184E+01 0.132E+02 0.165E+02 0.203E-02 -.261E-03 0.992E-03
-.177E+02 -.460E+02 0.865E+02 0.234E+02 0.579E+02 -.102E+03 -.574E+01 -.119E+02 0.160E+02 0.234E-02 -.255E-02 -.167E-02
0.574E+01 0.489E+02 -.665E+02 -.732E+01 -.615E+02 0.829E+02 0.160E+01 0.127E+02 -.163E+02 0.108E-02 0.363E-02 0.271E-02
0.360E+02 -.274E+02 0.734E+02 -.473E+02 0.338E+02 -.873E+02 0.112E+02 -.638E+01 0.139E+02 0.146E-02 0.573E-03 0.112E-02
0.449E+02 0.389E+00 -.584E+02 -.572E+02 -.108E+00 0.735E+02 0.121E+02 -.265E+00 -.151E+02 0.201E-02 0.158E-02 0.250E-02
-.459E+02 -.453E+02 -.812E+02 0.603E+02 0.550E+02 0.968E+02 -.144E+02 -.966E+01 -.156E+02 0.399E-04 0.182E-02 0.137E-02
-.244E+02 0.222E+02 0.520E+02 0.374E+02 -.321E+02 -.653E+02 -.130E+02 0.996E+01 0.134E+02 -.544E-03 0.349E-03 0.227E-02
-.967E+01 -.590E+02 -.771E+02 0.139E+02 0.702E+02 0.922E+02 -.425E+01 -.112E+02 -.151E+02 -.814E-03 0.190E-02 0.137E-02
0.200E+02 -.358E+02 0.455E+02 -.207E+02 0.457E+02 -.586E+02 0.686E+00 -.997E+01 0.132E+02 -.391E-03 0.175E-02 0.143E-02
-.104E+02 0.995E+02 -.738E+02 0.120E+02 -.115E+03 0.902E+02 -.167E+01 0.153E+02 -.164E+02 0.548E-03 -.299E-02 -.260E-02
0.361E+02 0.512E+02 0.272E+02 -.460E+02 -.575E+02 -.396E+02 0.987E+01 0.638E+01 0.123E+02 0.134E-03 -.241E-03 -.104E-02
0.271E+02 -.257E+02 -.643E+02 -.326E+02 0.393E+02 0.767E+02 0.542E+01 -.137E+02 -.123E+02 -.372E-03 -.160E-02 -.315E-02
-.495E+02 -.110E+02 -.389E+02 0.634E+02 0.605E+01 0.559E+02 -.140E+02 0.496E+01 -.170E+02 0.283E-02 -.308E-02 -.207E-02
-.883E+01 -.421E+02 0.875E+02 0.180E+02 0.443E+02 -.101E+03 -.914E+01 -.206E+01 0.133E+02 -.636E-03 -.328E-02 -.379E-02
0.355E+01 -.252E+02 -.460E+02 -.537E+01 0.364E+02 0.586E+02 0.196E+01 -.111E+02 -.126E+02 0.278E-02 0.215E-02 0.313E-02
-.274E+02 0.254E+02 0.826E+02 0.362E+02 -.333E+02 -.981E+02 -.877E+01 0.786E+01 0.154E+02 -.240E-03 0.270E-02 0.161E-02
0.242E+02 -.494E+02 0.553E+02 -.306E+02 0.631E+02 -.723E+02 0.637E+01 -.137E+02 0.171E+02 0.209E-02 0.580E-02 0.305E-02
0.278E+02 0.438E+02 -.364E+02 -.315E+02 -.554E+02 0.502E+02 0.368E+01 0.117E+02 -.139E+02 0.354E-03 -.174E-02 -.180E-02
0.735E+02 -.311E+02 0.693E+02 -.882E+02 0.400E+02 -.841E+02 0.147E+02 -.899E+01 0.149E+02 -.201E-03 0.223E-02 0.164E-02
-.369E+02 -.909E+00 -.863E+02 0.502E+02 0.358E+01 0.104E+03 -.133E+02 -.261E+01 -.183E+02 0.228E-03 0.746E-03 -.772E-03
-.199E+02 0.268E+02 0.708E+02 0.336E+02 -.295E+02 -.912E+02 -.139E+02 0.269E+01 0.204E+02 0.145E-02 0.182E-02 0.173E-02
0.617E+02 -.979E+01 -.401E+02 -.734E+02 0.198E+02 0.488E+02 0.117E+02 -.100E+02 -.865E+01 0.381E-03 -.253E-03 -.134E-02
-.264E+02 0.544E+02 0.636E+02 0.311E+02 -.670E+02 -.800E+02 -.473E+01 0.126E+02 0.164E+02 0.209E-03 0.422E-03 -.246E-02
0.849E+01 -.416E+02 0.646E+02 -.754E+01 0.552E+02 -.797E+02 -.103E+01 -.137E+02 0.152E+02 0.303E-03 -.167E-02 -.220E-02
0.268E+02 0.426E+02 -.762E+02 -.343E+02 -.545E+02 0.928E+02 0.745E+01 0.119E+02 -.167E+02 0.115E-02 0.424E-02 0.174E-02
0.406E+02 -.166E+02 0.641E+02 -.534E+02 0.229E+02 -.788E+02 0.128E+02 -.636E+01 0.148E+02 0.566E-03 0.366E-03 -.183E-02
0.515E+02 0.460E+02 -.612E+02 -.644E+02 -.557E+02 0.753E+02 0.129E+02 0.969E+01 -.141E+02 0.196E-03 0.670E-03 -.244E-02
-.509E+02 -.195E+02 -.797E+02 0.638E+02 0.278E+02 0.951E+02 -.129E+02 -.833E+01 -.155E+02 0.189E-02 0.212E-02 0.114E-02
-.428E+02 0.474E+02 0.748E+02 0.574E+02 -.545E+02 -.927E+02 -.145E+02 0.706E+01 0.179E+02 0.220E-02 0.109E-03 -.239E-02
-.358E+02 -.192E+02 -.952E+02 0.444E+02 0.290E+02 0.114E+03 -.871E+01 -.984E+01 -.184E+02 0.202E-02 0.106E-02 0.102E-02
-.560E+01 0.481E+02 0.692E+02 0.728E+01 -.590E+02 -.844E+02 -.172E+01 0.109E+02 0.152E+02 0.132E-02 -.300E-02 -.214E-02
0.119E+02 -.311E+02 0.656E+02 -.129E+02 0.418E+02 -.797E+02 0.975E+00 -.107E+02 0.142E+02 0.129E-02 -.213E-02 -.186E-02
0.620E+01 0.404E+02 -.770E+02 -.915E+01 -.519E+02 0.943E+02 0.294E+01 0.115E+02 -.173E+02 0.133E-02 -.158E-02 -.874E-03
0.309E+02 -.473E+02 0.512E+02 -.436E+02 0.592E+02 -.638E+02 0.127E+02 -.119E+02 0.125E+02 0.227E-02 -.278E-02 -.249E-02
0.473E+02 0.317E+02 -.717E+02 -.618E+02 -.390E+02 0.874E+02 0.145E+02 0.734E+01 -.157E+02 0.135E-02 -.307E-02 -.115E-02
-.471E+02 -.196E+02 -.763E+02 0.623E+02 0.244E+02 0.937E+02 -.152E+02 -.488E+01 -.174E+02 0.503E-03 -.222E-02 -.217E-02
-.725E+01 0.374E+02 0.700E+02 0.197E+02 -.455E+02 -.855E+02 -.125E+02 0.813E+01 0.154E+02 -.205E-03 -.195E-02 -.136E-02
0.134E+02 -.429E+02 -.710E+02 -.136E+02 0.559E+02 0.884E+02 0.163E+00 -.130E+02 -.174E+02 -.227E-03 -.114E-02 -.994E-03
-.219E+02 0.379E+02 0.789E+02 0.253E+02 -.521E+02 -.970E+02 -.330E+01 0.141E+02 0.181E+02 0.111E-02 0.104E-02 0.330E-02
0.156E+02 -.503E+02 0.685E+02 -.185E+02 0.617E+02 -.851E+02 0.283E+01 -.114E+02 0.167E+02 -.935E-03 -.649E-03 -.138E-03
-.183E+02 0.610E+01 -.563E+02 0.225E+02 -.189E+02 0.740E+02 -.428E+01 0.128E+02 -.177E+02 0.147E-02 -.887E-03 0.179E-02
0.306E+02 -.477E+02 0.470E+02 -.418E+02 0.549E+02 -.590E+02 0.111E+02 -.720E+01 0.119E+02 0.122E-02 0.176E-03 0.287E-02
0.397E+02 0.590E+01 -.661E+02 -.519E+02 -.118E+02 0.808E+02 0.123E+02 0.597E+01 -.148E+02 0.272E-03 0.438E-03 0.281E-02
-.306E+02 -.345E+02 -.550E+02 0.437E+02 0.458E+02 0.668E+02 -.130E+02 -.114E+02 -.119E+02 0.202E-02 0.139E-02 0.101E-02
-.140E+01 0.424E+02 0.488E+02 0.119E+02 -.529E+02 -.602E+02 -.105E+02 0.104E+02 0.113E+02 0.109E-02 0.300E-02 0.745E-03
-.192E+02 -.538E+02 -.613E+02 0.206E+02 0.647E+02 0.767E+02 -.152E+01 -.110E+02 -.153E+02 0.776E-03 -.306E-02 -.143E-02
-.658E+02 0.376E+02 0.426E+02 0.752E+02 -.488E+02 -.566E+02 -.935E+01 0.112E+02 0.141E+02 -.122E-02 -.191E-02 0.275E-02
-.538E+01 -.524E+02 0.871E+02 0.536E+01 0.652E+02 -.104E+03 -.943E-01 -.129E+02 0.167E+02 -.459E-03 -.412E-02 -.944E-03
-.739E+01 0.553E+02 -.715E+02 0.192E+01 -.675E+02 0.875E+02 0.558E+01 0.122E+02 -.161E+02 -.630E-03 0.124E-02 0.332E-02
0.317E+02 -.324E+02 0.631E+02 -.436E+02 0.404E+02 -.762E+02 0.119E+02 -.810E+01 0.132E+02 -.367E-02 -.173E-02 0.366E-02
0.287E+02 0.416E+02 -.480E+02 -.403E+02 -.516E+02 0.610E+02 0.115E+02 0.101E+02 -.130E+02 -.360E-03 -.760E-03 0.213E-02
-.102E+03 -.452E+02 -.709E+02 0.118E+03 0.561E+02 0.853E+02 -.161E+02 -.109E+02 -.144E+02 0.151E-02 0.276E-03 0.830E-03
-.479E+02 0.141E+02 0.604E+02 0.615E+02 -.196E+02 -.758E+02 -.136E+02 0.550E+01 0.154E+02 0.219E-02 0.256E-03 0.547E-03
-.104E+02 -.500E+02 -.767E+02 0.112E+02 0.615E+02 0.912E+02 -.831E+00 -.115E+02 -.144E+02 0.224E-02 0.877E-03 0.956E-03
-.139E+02 -.289E+02 0.456E+02 0.150E+02 0.400E+02 -.594E+02 -.109E+01 -.110E+02 0.139E+02 0.107E-02 0.623E-03 -.286E-04
-.217E+02 0.904E+02 -.690E+02 0.243E+02 -.105E+03 0.851E+02 -.258E+01 0.142E+02 -.161E+02 -.191E-02 -.492E-02 -.442E-02
0.309E+02 0.188E+02 0.422E+02 -.426E+02 -.179E+02 -.553E+02 0.117E+02 -.100E+01 0.132E+02 0.107E-02 -.230E-02 -.271E-02
0.176E+02 -.119E+02 -.822E+02 -.263E+02 0.217E+02 0.977E+02 0.864E+01 -.982E+01 -.155E+02 -.468E-03 -.274E-02 -.288E-02
-.625E+02 -.259E+02 -.572E+02 0.760E+02 0.247E+02 0.755E+02 -.135E+02 0.123E+01 -.183E+02 -.136E-02 -.384E-02 -.131E-02
-.331E+02 -.348E+02 0.104E+03 0.443E+02 0.355E+02 -.120E+03 -.112E+02 -.670E+00 0.164E+02 0.872E-03 -.299E-02 -.616E-03
-.241E+02 -.337E+02 -.552E+02 0.281E+02 0.449E+02 0.706E+02 -.406E+01 -.112E+02 -.154E+02 -.146E-02 0.906E-03 0.303E-02
-.368E+01 0.511E+02 0.752E+02 -.818E+00 -.644E+02 -.908E+02 0.455E+01 0.133E+02 0.157E+02 -.149E-02 0.121E-02 0.326E-02
0.663E+01 -.318E+02 0.621E+02 -.102E+02 0.422E+02 -.764E+02 0.361E+01 -.104E+02 0.144E+02 -.205E-02 0.517E-02 0.328E-02
-.337E+02 0.369E+02 -.533E+02 0.379E+02 -.491E+02 0.673E+02 -.427E+01 0.122E+02 -.140E+02 -.298E-03 0.253E-03 0.438E-03
0.361E+02 -.126E+02 0.785E+02 -.493E+02 0.155E+02 -.945E+02 0.132E+02 -.282E+01 0.161E+02 -.235E-02 0.312E-02 0.388E-02
0.354E+02 0.737E+01 -.595E+02 -.492E+02 -.104E+02 0.760E+02 0.138E+02 0.310E+01 -.165E+02 -.187E-02 0.186E-02 0.187E-02
-.670E+02 0.393E+01 -.842E+02 0.828E+02 -.151E+01 0.102E+03 -.158E+02 -.240E+01 -.173E+02 -.537E-03 -.235E-03 -.987E-03
-.506E+02 0.314E+02 0.722E+02 0.655E+02 -.377E+02 -.895E+02 -.149E+02 0.630E+01 0.173E+02 -.555E-04 0.163E-02 0.222E-03
0.228E+02 -.285E+02 -.710E+02 -.315E+02 0.416E+02 0.854E+02 0.875E+01 -.131E+02 -.144E+02 0.396E-03 -.499E-04 -.281E-02
-.219E+02 0.503E+02 0.629E+02 0.241E+02 -.616E+02 -.791E+02 -.221E+01 0.113E+02 0.163E+02 -.164E-02 0.172E-02 -.445E-02
-.146E+02 -.423E+02 0.696E+02 0.158E+02 0.563E+02 -.862E+02 -.121E+01 -.140E+02 0.166E+02 0.415E-04 -.138E-02 -.267E-02
0.321E+02 0.320E+02 -.993E+02 -.417E+02 -.422E+02 0.118E+03 0.963E+01 0.102E+02 -.186E+02 -.129E-02 0.567E-02 0.344E-03
0.180E+02 -.462E+02 0.408E+02 -.275E+02 0.605E+02 -.500E+02 0.940E+01 -.142E+02 0.918E+01 -.317E-03 0.212E-02 -.233E-02
0.270E+02 0.367E+02 -.668E+02 -.393E+02 -.447E+02 0.802E+02 0.123E+02 0.799E+01 -.135E+02 -.545E-03 0.184E-02 -.178E-02
-.534E+02 -.148E+02 -.660E+02 0.657E+02 0.214E+02 0.804E+02 -.123E+02 -.667E+01 -.144E+02 -.342E-02 0.152E-02 0.133E-02
-.474E+02 0.388E+02 0.570E+02 0.598E+02 -.448E+02 -.712E+02 -.125E+02 0.606E+01 0.142E+02 -.129E-02 0.767E-04 0.284E-05
-.592E+02 -.347E+02 -.423E+02 0.687E+02 0.453E+02 0.562E+02 -.952E+01 -.107E+02 -.139E+02 -.142E-02 0.305E-02 0.711E-03
-.210E+02 0.330E+02 0.570E+02 0.217E+02 -.423E+02 -.696E+02 -.715E+00 0.924E+01 0.127E+02 -.276E-03 -.298E-03 -.294E-03
0.417E+02 -.199E+02 0.642E+02 -.581E+02 0.256E+02 -.795E+02 0.164E+02 -.576E+01 0.153E+02 0.837E-03 -.908E-03 -.153E-02
0.413E+02 0.106E+02 -.652E+02 -.578E+02 -.139E+02 0.800E+02 0.165E+02 0.332E+01 -.147E+02 0.108E-02 -.139E-02 -.542E-03
0.225E+02 -.360E+02 0.403E+02 -.314E+02 0.454E+02 -.500E+02 0.898E+01 -.930E+01 0.970E+01 -.176E-02 -.160E-02 0.661E-04
0.112E+02 0.480E+02 -.370E+02 -.197E+02 -.612E+02 0.444E+02 0.859E+01 0.131E+02 -.741E+01 0.643E-03 -.156E-02 -.151E-02
-.646E+02 -.399E+01 -.758E+02 0.788E+02 0.368E+01 0.936E+02 -.142E+02 0.298E+00 -.179E+02 0.124E-02 -.316E-03 -.153E-02
-.501E+02 0.176E+02 0.788E+02 0.644E+02 -.224E+02 -.953E+02 -.142E+02 0.475E+01 0.166E+02 0.783E-03 -.164E-02 -.245E-02
-.221E+01 -.527E+02 -.800E+02 -.149E+00 0.665E+02 0.972E+02 0.236E+01 -.138E+02 -.173E+02 0.799E-03 -.192E-03 -.592E-03
-.383E+02 0.601E+02 0.708E+02 0.471E+02 -.759E+02 -.894E+02 -.878E+01 0.158E+02 0.186E+02 -.330E-03 0.266E-02 0.892E-03
-.524E+01 -.605E+02 0.667E+02 0.358E+01 0.730E+02 -.845E+02 0.171E+01 -.124E+02 0.178E+02 0.211E-02 -.211E-03 -.439E-04
-.412E+01 0.147E+02 -.670E+02 0.448E+01 -.280E+02 0.852E+02 -.443E+00 0.135E+02 -.182E+02 -.817E-03 -.109E-02 -.111E-03
0.292E+02 -.104E+03 0.475E+02 -.384E+02 0.125E+03 -.549E+02 0.912E+01 -.211E+02 0.740E+01 0.325E-03 0.222E-03 0.757E-03
0.324E+02 0.187E+02 -.475E+02 -.423E+02 -.255E+02 0.578E+02 0.994E+01 0.687E+01 -.103E+02 0.205E-02 0.332E-03 0.247E-02
-.877E+02 0.554E+02 0.560E+02 0.104E+03 -.686E+02 -.693E+02 -.159E+02 0.133E+02 0.133E+02 0.260E-03 0.315E-02 0.188E-02
-.585E+01 -.287E+01 0.715E+01 0.421E+01 0.587E+01 -.568E+01 0.168E+01 -.308E+01 -.160E+01 -.729E-03 -.664E-03 0.109E-02
-.363E+01 -.591E+01 0.113E+02 0.705E+01 0.751E+01 -.101E+02 -.357E+01 -.171E+01 -.126E+01 -.271E-03 -.147E-02 -.175E-02
0.893E+01 0.627E+01 -.178E+02 -.107E+02 -.912E+01 0.164E+02 0.177E+01 0.282E+01 0.151E+01 -.832E-04 0.286E-03 0.484E-03
0.199E+01 0.770E+01 -.152E+02 -.349E+01 -.113E+02 0.142E+02 0.172E+01 0.373E+01 0.117E+01 -.106E-02 -.190E-03 0.411E-04
0.663E+00 0.911E+01 -.167E+02 -.101E+01 -.131E+02 0.161E+02 0.485E+00 0.398E+01 0.571E+00 -.204E-03 0.132E-02 -.309E-03
0.140E+01 0.745E+00 0.157E+02 0.216E+01 0.821E+00 -.147E+02 -.372E+01 -.176E+01 -.123E+01 0.368E-03 -.107E-02 -.507E-03
0.423E+01 -.325E+01 -.889E+01 -.307E+01 0.619E+01 0.775E+01 -.127E+01 -.298E+01 0.129E+01 0.137E-02 0.165E-02 0.177E-02
-.523E+01 -.923E+01 0.140E+02 0.817E+01 0.111E+02 -.128E+02 -.299E+01 -.189E+01 -.126E+01 -.349E-05 -.234E-02 -.951E-03
-.107E+02 0.578E+00 -.173E+02 0.995E+01 -.318E+01 0.164E+02 0.928E+00 0.268E+01 0.108E+01 -.939E-03 0.127E-02 0.115E-03
0.355E+01 0.396E+02 -.467E+01 -.383E+01 -.449E+02 0.618E+01 0.371E+00 0.519E+01 -.143E+01 -.128E-03 -.237E-03 0.189E-03
0.455E+02 -.330E+01 -.499E+01 -.506E+02 0.332E+01 0.625E+01 0.511E+01 -.133E+00 -.127E+01 -.202E-04 -.465E-03 -.628E-03
0.311E+01 -.440E+02 -.353E+00 -.289E+01 0.492E+02 -.657E+00 -.158E+00 -.523E+01 0.989E+00 -.242E-04 0.199E-03 -.964E-04
0.643E+01 -.398E+02 0.572E+01 -.678E+01 0.447E+02 -.736E+01 0.393E+00 -.496E+01 0.174E+01 -.414E-03 0.328E-05 0.809E-04
0.166E+02 -.362E+02 0.127E+02 -.178E+02 0.409E+02 -.150E+02 0.125E+01 -.467E+01 0.229E+01 -.108E-03 0.932E-04 -.167E-03
0.453E+02 -.455E+01 -.468E+01 -.503E+02 0.469E+01 0.623E+01 0.502E+01 -.223E+00 -.158E+01 -.240E-04 -.283E-03 -.301E-03
-.436E+01 0.412E+02 0.755E+01 0.466E+01 -.462E+02 -.902E+01 -.346E+00 0.513E+01 0.151E+01 0.434E-03 0.859E-03 0.778E-03
0.453E+02 -.510E+00 -.123E+01 -.504E+02 0.279E+00 0.222E+01 0.521E+01 0.174E+00 -.978E+00 -.893E-04 -.496E-03 -.554E-04
0.116E+02 -.359E+02 0.615E+01 -.123E+02 0.409E+02 -.807E+01 0.762E+00 -.507E+01 0.191E+01 -.225E-03 0.235E-04 0.116E-04
-.181E+02 -.275E+01 0.372E+02 0.211E+02 0.268E+01 -.416E+02 -.293E+01 0.466E-01 0.448E+01 -.323E-03 -.324E-03 0.315E-03
-.186E+01 0.127E+02 0.352E+02 0.198E+01 -.156E+02 -.396E+02 -.109E-01 0.293E+01 0.450E+01 -.223E-03 -.212E-04 -.221E-04
-.118E+02 0.636E+01 -.384E+02 0.146E+02 -.697E+01 0.429E+02 -.285E+01 0.508E+00 -.451E+01 0.131E-03 -.117E-03 -.640E-05
-.160E+02 -.221E+01 -.361E+02 0.190E+02 0.265E+01 0.402E+02 -.308E+01 -.528E+00 -.425E+01 -.298E-03 -.336E-04 -.302E-04
-.177E+02 -.112E+02 -.342E+02 0.209E+02 0.128E+02 0.382E+02 -.318E+01 -.167E+01 -.400E+01 0.307E-04 0.516E-04 -.214E-03
0.146E+01 0.159E+02 0.359E+02 -.166E+01 -.188E+02 -.402E+02 0.294E+00 0.290E+01 0.444E+01 0.231E-04 0.163E-04 0.159E-03
0.170E+02 -.182E+01 -.351E+02 -.201E+02 0.151E+01 0.396E+02 0.305E+01 0.396E+00 -.448E+01 0.379E-03 0.253E-03 0.168E-03
-.421E+01 0.119E+02 0.388E+02 0.491E+01 -.148E+02 -.433E+02 -.578E+00 0.299E+01 0.450E+01 0.175E-03 -.309E-03 -.651E-04
-.179E+02 -.482E+01 -.372E+02 0.209E+02 0.567E+01 0.414E+02 -.311E+01 -.920E+00 -.428E+01 -.311E-03 0.213E-03 -.118E-03
-----------------------------------------------------------------------------------------------
-.557E+00 0.134E+02 -.663E+01 -.838E-12 -.766E-12 -.796E-12 0.542E+00 -.134E+02 0.661E+01 0.252E-02 -.539E-03 -.348E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43610 1.30136 0.07196 0.048610 0.055838 0.093999
4.06882 1.02447 5.48765 -0.053367 -0.059537 -0.009915
1.11642 3.85372 1.83769 -0.011489 0.033515 -0.019067
3.60112 3.48534 3.64026 -0.065320 0.014026 -0.005387
1.64483 1.31190 7.39887 0.053213 -0.068136 -0.068622
3.90308 0.81064 12.97987 -0.013417 -0.107824 -0.102654
0.98412 3.89974 9.12506 -0.113677 -0.078397 0.019271
3.41015 3.47954 11.01965 -0.040422 0.036253 0.091729
1.59128 6.34345 -0.03163 0.056055 -0.112940 0.048860
4.07462 6.04522 5.36317 0.051592 0.107662 -0.045674
0.97667 8.73934 1.87673 -0.112193 -0.064566 0.087256
3.45771 8.44285 3.57272 -0.005901 -0.000831 0.024903
1.37412 6.43694 7.24973 -0.027315 0.008237 0.073246
4.01030 5.88102 12.82641 -0.119357 0.003774 0.015929
0.88496 8.77144 9.22647 0.027507 0.090636 -0.050806
3.42135 8.30655 10.99835 0.071280 -0.040694 -0.142948
1.37117 11.22717 0.07677 0.050954 0.036561 0.087147
4.08333 10.88084 5.45147 -0.009559 0.014690 -0.042743
0.79046 13.64924 1.97965 0.000197 0.090635 0.020038
3.41786 13.28053 3.63164 -0.085658 -0.069984 0.006819
1.42837 11.30140 7.43065 -0.113636 0.060335 -0.127466
4.02290 10.76510 12.82359 -0.094374 0.108807 0.001490
1.14540 13.72273 9.36367 0.051219 -0.037868 -0.177939
3.66020 13.13590 11.03220 -0.034741 0.030983 -0.022680
6.40611 1.39404 0.08457 0.059224 0.000197 0.024580
8.87839 1.05231 5.53010 -0.084669 0.005557 -0.020355
6.01967 3.95767 1.77942 0.009915 -0.007525 0.042459
8.44525 3.49299 3.68183 -0.016572 -0.037615 -0.046575
6.48651 1.46695 7.37289 0.016913 0.000386 0.042632
8.75572 0.84683 12.91987 0.164277 -0.009800 0.064155
5.87592 4.02783 9.11278 -0.115633 0.007147 -0.022893
8.28255 3.55330 11.02797 -0.027308 0.086827 0.120968
6.41709 6.41799 14.58874 -0.025717 -0.083664 0.149850
8.99172 5.90349 5.54378 -0.047767 -0.082442 -0.072456
5.83534 8.78213 1.72734 0.031698 0.038414 -0.002316
8.41948 8.33614 3.69659 0.121227 0.018548 -0.122543
6.44986 6.42688 7.18735 -0.046523 0.053010 0.061224
8.93573 5.91183 12.88770 0.070348 -0.013408 0.025971
5.90268 8.76676 9.16023 0.006910 0.023965 -0.050221
8.32197 8.28439 11.01373 0.045590 -0.002096 -0.118292
6.44911 11.24975 0.01789 0.022251 -0.004906 0.050084
8.88483 10.81452 5.55296 -0.011225 0.003471 -0.001884
5.81665 13.71266 1.88282 0.094455 -0.137087 0.032874
8.17809 13.30474 3.80518 -0.018414 0.058805 0.046647
6.48195 11.22199 7.37896 -0.022040 -0.047034 -0.072448
8.81755 10.71745 12.82836 -0.013827 0.048909 0.041816
6.00932 13.70257 9.17939 0.151319 -0.039082 -0.045669
8.45916 13.15987 11.03041 0.011009 0.017381 0.055838
11.21700 1.36997 0.01590 -0.064560 0.095458 0.046370
13.66367 0.91514 5.51040 -0.063191 -0.065469 -0.065628
10.92304 3.85797 1.82654 -0.059850 -0.019675 -0.074356
13.36430 3.39567 3.67467 0.045880 -0.034547 -0.017980
11.33488 1.53843 7.35664 0.042939 -0.063578 0.011254
13.67053 0.89079 12.97916 0.019054 0.023899 0.002773
10.79321 4.02248 9.19907 -0.104245 0.002727 -0.000383
13.23907 3.55869 11.03446 0.059191 0.102269 -0.025214
11.38942 6.35437 0.02504 0.043400 -0.110279 -0.025636
13.71644 5.86233 5.50421 0.015829 0.049523 -0.098148
10.82018 8.83044 1.85296 -0.075128 0.096120 -0.015207
13.22816 8.32344 3.69543 0.160746 0.054846 -0.113689
11.36281 6.42750 7.36423 -0.005874 -0.012467 0.031412
13.84222 5.95292 12.88546 -0.016408 0.059043 0.109145
10.77825 8.83585 9.20268 -0.031289 0.053626 0.003667
13.18080 8.43540 11.13284 0.026557 0.039535 -0.111879
11.12026 11.29252 -0.01248 -0.116266 -0.039973 0.066580
13.73544 10.76990 5.57782 0.036531 0.036259 -0.024476
10.49635 13.65487 1.82189 0.019290 0.023038 -0.004737
12.94692 13.23096 3.74887 0.031434 -0.050154 0.033998
11.31387 11.25234 7.38728 -0.123556 -0.101109 -0.086349
13.74298 10.89359 12.84852 -0.030433 -0.076843 0.094509
10.91238 13.73819 9.16227 0.093691 -0.049166 0.037560
13.41829 13.27585 11.05550 -0.021649 0.032506 -0.050233
1.06841 0.40107 1.36908 -0.021507 -0.058129 0.037547
3.94182 1.99810 4.19865 0.062709 0.083407 0.040909
1.34430 2.83644 0.58421 0.011413 0.020906 0.079294
3.80856 4.50417 4.89553 -0.022023 -0.042891 0.043083
4.49625 3.77667 2.31342 0.013497 0.118483 0.030641
2.06190 3.53081 3.12270 0.035201 -0.012055 0.003840
3.13576 1.48479 6.73435 -0.011190 -0.003204 0.036944
1.78784 0.34923 8.73156 -0.120395 -0.054793 -0.032771
1.20284 2.76295 7.98044 -0.029334 -0.046424 0.040342
3.73333 4.34931 12.36126 0.027467 0.042122 -0.039642
4.43380 3.70353 9.77383 0.064315 0.013337 -0.025750
1.95652 3.88774 10.41653 -0.057289 -0.010137 -0.003631
2.93194 0.90488 -0.43120 0.004789 -0.002623 -0.017499
0.48013 1.13142 13.48291 -0.092603 -0.017927 -0.091767
1.40144 5.31970 1.21407 0.028151 0.002205 -0.023323
3.85408 6.92833 4.00090 -0.000677 -0.054983 0.002874
1.25853 7.79559 0.59351 0.043043 0.085596 -0.014800
3.75366 9.37358 4.89000 -0.090293 0.062258 0.020192
4.26301 8.88902 2.21997 0.058744 0.071810 -0.002353
1.88044 8.44209 3.19764 -0.042288 0.028130 -0.043611
0.56258 6.02904 5.89081 -0.057447 0.082118 0.002347
1.20256 5.30837 8.39836 0.014453 0.079054 -0.160379
3.73887 6.80442 11.51966 0.039598 -0.028680 0.021986
0.73772 7.77313 7.95474 0.062075 0.026952 0.050487
3.60259 9.27268 12.30751 -0.067846 -0.056515 -0.047017
4.37483 8.66430 9.71510 -0.014722 0.016676 -0.062951
1.90963 8.31130 10.40657 0.038420 0.013181 -0.021889
3.11843 6.28969 14.12844 -0.014604 -0.024801 -0.005136
0.65360 6.06642 13.39692 -0.054124 -0.043023 0.026973
1.30908 10.23399 1.36082 -0.011040 0.091312 -0.060609
3.91928 11.81102 4.10623 -0.061233 -0.052148 0.092361
0.80607 12.63568 0.71311 -0.040936 -0.027061 -0.084663
3.65531 14.27670 4.90752 -0.019493 0.098042 0.058256
4.24442 13.67977 2.29641 -0.043363 -0.044616 -0.118436
1.84523 13.28427 3.17887 0.102040 0.010367 0.005721
0.53825 10.98087 6.09459 -0.039776 -0.048143 -0.009127
1.38283 10.18249 8.60299 0.039255 -0.077678 0.020892
4.06481 11.61332 11.40680 0.024941 -0.044378 0.050455
0.87486 12.66583 8.16170 0.050751 -0.030364 0.039922
3.96752 13.99750 12.38570 -0.025017 0.149559 0.054610
4.47777 13.66573 9.72581 -0.009953 -0.040401 0.023076
2.08462 13.20140 10.59197 0.244125 -0.056232 0.012824
0.49847 10.71133 13.52575 -0.130223 -0.009396 -0.109635
6.09857 0.50555 1.40690 0.014130 0.102170 -0.080800
8.62384 1.96308 4.20280 0.075467 -0.037030 0.023393
6.35092 2.94873 0.54994 -0.008759 -0.096107 0.011202
8.68129 4.40257 5.00678 0.021259 0.106701 0.049245
9.41480 3.82448 2.42732 0.000731 0.016024 -0.067175
6.94797 3.73352 3.09880 -0.114790 0.017123 -0.051509
8.01325 1.48999 6.83287 -0.064190 0.007470 0.045060
5.57783 1.00097 6.09721 0.025188 0.062827 0.062955
6.35033 0.47353 8.65953 -0.027595 0.060283 0.012341
6.16431 2.95216 7.92697 -0.022500 -0.068648 0.074173
8.65605 4.39159 12.38359 -0.015638 -0.044113 -0.064690
9.34461 3.64816 9.79998 0.060582 0.059331 -0.010591
6.91295 4.12277 10.34587 -0.045523 -0.021054 0.078034
7.89438 1.00889 -0.42822 -0.041520 0.042022 -0.016846
5.38973 1.16530 13.55297 0.042100 0.076539 -0.040057
6.18610 5.44529 1.15443 0.139790 0.076880 -0.030991
8.92098 6.88975 4.26716 -0.033865 -0.043960 -0.076158
5.97262 7.90485 0.34355 0.025798 -0.007780 0.108854
8.56134 9.33261 4.98440 -0.032678 0.035821 -0.033434
9.28402 8.81232 2.39300 0.006237 -0.045243 0.002907
8.02902 6.23382 6.83038 0.028697 0.060025 -0.118926
5.66802 6.18552 5.77894 -0.112757 0.007810 0.002350
5.87296 5.45780 8.35274 0.031306 0.036635 -0.011941
8.74113 6.81389 11.54725 0.023288 -0.025719 0.002677
6.18890 7.91845 7.79237 -0.071747 0.007844 0.037717
8.39018 9.23528 12.33371 0.007634 -0.002274 -0.028552
9.25126 8.70897 9.74483 -0.027140 -0.053268 -0.020411
6.80802 8.29021 10.42143 0.059316 -0.013660 0.015343
7.97446 6.36984 14.12262 -0.048494 -0.023579 0.024990
5.56369 5.98059 13.28199 0.029244 -0.001970 0.018302
6.35907 10.27457 1.31945 -0.039161 0.035393 -0.020062
8.57080 11.81804 4.31300 -0.040231 -0.027517 0.013941
6.09582 12.73842 0.59896 -0.027852 -0.039208 -0.008597
8.45198 14.27093 5.08962 -0.010603 0.001004 -0.039044
9.04190 13.76231 2.51740 0.041392 0.026600 -0.046906
6.64045 13.33003 3.24575 0.029941 0.054369 0.018285
8.03101 11.13612 6.90544 -0.001453 -0.070582 0.020916
5.62152 10.84737 6.04073 -0.070469 -0.058297 -0.059283
6.18865 10.30282 8.69538 0.001829 0.044204 -0.081431
8.72246 11.62373 11.47293 0.035864 -0.056672 0.081721
6.16495 12.73702 7.88163 0.004809 0.074196 0.019595
8.70508 14.02355 12.38684 -0.028027 0.000973 -0.043186
9.42401 13.62641 9.80557 -0.002849 -0.042432 -0.049106
6.93560 13.29844 10.45765 0.122989 0.073792 -0.042894
7.92727 11.26003 14.08102 0.067530 -0.019674 -0.090612
5.50194 10.75067 13.51811 -0.018795 -0.087573 -0.040280
10.89231 0.40708 1.28038 -0.064991 -0.091919 0.001891
13.74020 1.91999 4.22282 0.003134 -0.017368 0.060788
11.06408 2.90503 0.51526 -0.112373 -0.059110 0.053099
13.41223 4.35782 4.98781 0.104777 -0.027455 -0.003194
14.33165 3.81994 2.43382 0.005504 -0.035776 0.011235
11.86727 3.38971 3.05325 -0.018946 0.023297 0.053670
12.85890 1.50038 6.80446 0.007244 -0.018127 -0.013530
10.41403 1.15853 6.06009 -0.061390 0.026010 0.065377
11.14338 0.53066 8.63116 0.002562 -0.012268 0.026852
11.08795 3.02906 7.94497 0.000945 0.048906 0.079062
13.61091 4.42913 12.36346 0.029798 0.016039 -0.073717
14.22195 3.75183 9.74860 -0.016010 -0.041549 0.044644
11.78570 4.02317 10.47296 -0.082488 -0.032237 0.015612
12.76021 1.10047 -0.41181 0.057283 0.025176 -0.052980
10.30226 1.13787 13.40650 -0.087228 0.010348 -0.118259
11.25468 5.35409 1.30162 0.013706 0.036004 -0.055709
13.36816 6.80061 4.22189 0.053051 -0.027457 0.144703
11.02179 7.82227 0.59779 0.044605 -0.001772 0.053437
13.57860 9.26932 4.97408 -0.079885 0.067329 -0.032943
14.16218 8.60717 2.38291 0.018504 0.000525 0.087797
11.70629 8.50974 3.17383 0.028307 0.090826 0.010002
12.90413 6.20620 6.88761 -0.008659 0.015557 -0.002450
10.52167 6.01533 6.04664 -0.047381 -0.006379 0.040803
10.87215 5.53074 8.61809 0.022867 -0.010650 0.033055
13.56575 6.93175 11.61310 0.026253 0.016734 0.061163
11.09944 7.95340 7.86385 -0.013083 0.003496 0.027755
13.21715 9.40317 12.44381 -0.030829 -0.013446 -0.063217
14.17804 8.94496 9.95778 -0.110509 0.018870 -0.014277
11.69072 8.44005 10.48545 0.072373 -0.038641 -0.004294
12.90837 6.31546 14.16968 0.043514 -0.020051 0.014322
10.44711 5.98824 13.47646 -0.041217 0.003892 0.017983
11.19456 10.29378 1.26983 -0.048377 -0.015180 0.020965
13.35518 11.78352 4.36618 -0.052642 -0.008610 0.031834
10.38580 12.65543 0.54314 -0.002653 -0.000115 0.032961
12.87453 14.30002 4.96710 0.059408 0.048861 0.025685
14.04109 13.65863 2.63145 0.019239 0.048255 -0.003177
11.52634 13.12445 2.96608 0.051318 -0.006209 -0.007971
12.84841 11.00730 6.92398 0.000530 -0.009987 -0.056972
10.43029 10.91679 6.05258 0.040837 0.014269 0.066499
10.99299 10.37055 8.71626 0.000481 0.056084 -0.051656
13.81015 11.73778 11.42316 0.017858 0.044806 0.036118
11.07446 12.79207 7.85017 0.049567 0.084135 0.056009
13.52461 14.05759 12.48359 -0.085229 0.122985 0.017886
14.42350 14.03231 10.02387 -0.089715 -0.074984 -0.030839
11.94276 13.34681 10.37127 0.010645 0.053039 0.008418
10.33169 10.67341 13.42118 -0.053530 0.057104 0.036091
0.62648 0.49979 6.07677 0.040484 -0.074831 -0.123169
3.18813 1.75214 11.56707 -0.147840 -0.103774 -0.123481
3.12374 6.75483 6.79080 0.013534 -0.024739 0.088386
3.10710 11.64887 6.81752 0.221360 0.121908 0.233122
2.99270 11.64111 14.09258 0.135625 0.035340 0.045466
7.98547 1.83688 11.56585 -0.167926 -0.190368 -0.187665
6.73013 7.97546 3.11401 -0.108192 -0.036764 0.158523
12.99827 1.81486 11.53136 -0.061671 -0.053043 0.007691
12.76163 11.79311 14.12646 0.156055 0.075274 0.175647
0.55143 14.16987 6.37359 0.088783 -0.094121 0.077409
2.11474 1.78443 11.84776 0.091139 -0.111059 -0.014774
3.15229 7.83880 6.57490 0.066492 -0.026486 -0.021729
3.01174 12.68630 6.44114 0.042479 -0.027890 0.107245
2.71060 12.59026 13.60659 0.052656 0.037200 -0.012620
6.93299 1.88993 11.90865 0.032339 -0.087573 -0.019322
6.81374 6.92227 2.78895 -0.046832 0.059205 0.045149
11.91220 1.77903 11.74923 0.076319 -0.057441 0.004634
12.58477 12.80387 13.73133 0.048577 -0.050223 -0.016729
1.23459 0.49955 5.15860 0.060716 -0.024517 0.039253
3.20314 1.13712 10.65114 0.116222 0.006690 0.085902
3.71718 6.64280 7.71348 -0.035247 -0.104766 -0.038869
3.75869 11.74649 7.70656 -0.091258 -0.087910 -0.132791
3.65054 11.96756 0.18703 0.019311 -0.075247 -0.035760
7.93594 1.22494 10.64721 0.100964 0.038597 0.085791
6.10487 7.91901 4.01534 -0.050210 0.087162 -0.025278
13.11931 1.20190 10.62622 0.116091 0.067258 -0.005857
13.39947 11.96314 0.28324 -0.090976 -0.064448 -0.079390
-----------------------------------------------------------------------------------
total drift: -0.012465 0.022649 -0.023715
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.5838564842 eV
energy without entropy= -1773.8048549640 energy(sigma->0) = -1773.65752264
d Force = 0.7276834E-01[ 0.380E-01, 0.108E+00] d Energy = 0.7267230E-01 0.960E-04
d Force =-0.1461632E-01[ 0.517E+00,-0.546E+00] d Ewald =-0.1450253E-01-0.114E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.072672 1 .order -0.072768 -0.107563 -0.037974
(g-gl).g = 0.276E+00 g.g = 0.288E+00 gl.gl = 0.318E+00
g(Force) = 0.288E+00 g(Stress)= 0.000E+00 ortho = 0.729E-03
gamma = 0.86869
trial = 0.37260
opt step = 0.57592 (harmonic = 0.57592) maximal distance =0.02882902
next E = -1773.594313 (d E = -0.08313)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2434657E-01 (-0.2010036E+01)
number of electron 1151.9999704 magnetization
augmentation part 79.2650263 magnetization
free energy = -0.177355950705E+04 energy without entropy= -0.177378039326E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3859982E-01 (-0.4258801E-01)
number of electron 1151.9999704 magnetization
augmentation part 79.2692700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8183
0.8183
free energy = -0.177359810687E+04 energy without entropy= -0.177382188031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2399906E-02 (-0.8408731E-03)
number of electron 1151.9999704 magnetization
augmentation part 79.2661137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.0435 1.4832
free energy = -0.177359570696E+04 energy without entropy= -0.177382047061E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1002867E-02 (-0.1032436E-02)
number of electron 1151.9999704 magnetization
augmentation part 79.2657812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.1034 0.9691 0.4716
free energy = -0.177359470410E+04 energy without entropy= -0.177382319001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.4720256E-03 (-0.6311366E-03)
number of electron 1151.9999704 magnetization
augmentation part 79.2653768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
2.1630 0.8539 0.6950 0.4199
free energy = -0.177359423207E+04 energy without entropy= -0.177382325581E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2126397E-04 (-0.7985157E-04)
number of electron 1151.9999704 magnetization
augmentation part 79.2650500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9801
2.2161 0.8087 0.7222 0.7222 0.4312
free energy = -0.177359421081E+04 energy without entropy= -0.177382368636E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3724478E-04 (-0.1868254E-04)
number of electron 1151.9999704 magnetization
augmentation part 79.2651007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
2.2983 1.0311 1.0311 0.7230 0.7230 0.4316
free energy = -0.177359417356E+04 energy without entropy= -0.177382421704E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.3590393E-04 (-0.5109457E-05)
number of electron 1151.9999704 magnetization
augmentation part 79.2650534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
2.4338 1.3075 1.3075 0.7905 0.7905 0.4395 0.5300
free energy = -0.177359413766E+04 energy without entropy= -0.177382485338E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.3017845E-04 (-0.7591821E-05)
number of electron 1151.9999704 magnetization
augmentation part 79.2653270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
2.5502 1.6125 1.1309 0.8774 0.8774 0.6824 0.4234 0.4872
free energy = -0.177359410748E+04 energy without entropy= -0.177382612017E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1534128E-04 (-0.5990982E-05)
number of electron 1151.9999704 magnetization
augmentation part 79.2651935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
2.5668 1.7425 0.9853 0.9853 1.0274 0.6070 0.6070 0.4521 0.4521
free energy = -0.177359409214E+04 energy without entropy= -0.177382696087E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.8973439E-05 (-0.2053250E-05)
number of electron 1151.9999704 magnetization
augmentation part 79.2651935 magnetization
free energy = -0.177359408317E+04 energy without entropy= -0.177382744348E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7386 2 -87.8079 3 -87.5973 4 -87.6844 5 -87.3750
6 -87.4559 7 -87.4945 8 -87.1736 9 -87.5847 10 -87.3033
11 -87.5524 12 -87.6367 13 -87.1154 14 -87.5744 15 -87.5570
16 -87.7274 17 -87.2654 18 -87.4241 19 -87.7452 20 -87.8077
21 -87.2248 22 -87.4003 23 -87.7266 24 -87.7964 25 -87.7130
26 -87.6926 27 -87.6955 28 -87.6519 29 -87.7698 30 -87.3262
31 -87.6337 32 -87.1728 33 -87.6397 34 -87.6356 35 -87.2814
36 -87.1951 37 -87.7161 38 -87.6017 39 -87.7585 40 -87.6699
41 -87.7515 42 -87.6517 43 -87.7920 44 -87.7091 45 -87.7598
46 -87.6559 47 -87.8780 48 -87.7749 49 -87.6471 50 -87.1395
51 -87.5309 52 -87.5112 53 -87.7202 54 -87.4053 55 -87.5707
56 -87.2056 57 -87.5780 58 -87.5682 59 -87.5305 60 -87.5882
61 -87.6219 62 -87.6335 63 -87.6824 64 -87.6301 65 -87.1705
66 -87.6520 67 -87.6369 68 -87.6401 69 -87.6634 70 -87.3470
71 -87.8922 72 -87.8246 73 -73.5911 74 -73.6195 75 -73.4968
76 -73.5562 77 -73.5383 78 -73.4747 79 -73.5207 80 -73.5829
81 -73.5259 82 -73.4707 83 -73.5217 84 -73.3401 85 -73.5951
86 -73.7107 87 -73.4197 88 -73.3947 89 -73.4417 90 -73.6489
91 -73.5206 92 -73.4908 93 -73.3989 94 -73.3811 95 -73.4989
96 -73.2915 97 -73.6149 98 -73.5693 99 -73.4924 100 -73.4839
101 -73.4839 102 -73.5042 103 -73.5074 104 -73.5480 105 -73.7811
106 -73.6358 107 -73.7233 108 -73.4698 109 -73.4778 110 -73.5168
111 -73.4886 112 -73.6260 113 -73.8223 114 -73.7596 115 -73.5168
116 -73.6160 117 -73.5567 118 -73.6058 119 -73.5746 120 -73.4706
121 -73.5635 122 -73.5288 123 -73.7062 124 -73.7466 125 -73.6058
126 -73.4340 127 -73.4682 128 -73.3688 129 -73.4639 130 -73.7159
131 -73.5854 132 -73.4410 133 -73.4547 134 -73.4865 135 -73.4105
136 -73.7011 137 -73.4651 138 -73.5961 139 -73.5179 140 -73.5977
141 -73.5659 142 -73.5302 143 -73.5818 144 -73.5272 145 -73.5162
146 -73.5017 147 -73.5663 148 -73.7169 149 -73.5879 150 -73.5457
151 -73.6403 152 -73.5709 153 -73.5339 154 -73.6383 155 -73.5913
156 -73.7269 157 -73.4758 158 -73.7577 159 -73.7606 160 -73.5737
161 -73.5556 162 -73.5870 163 -73.3284 164 -73.4519 165 -73.4052
166 -73.4214 167 -73.4093 168 -73.4089 169 -73.5940 170 -73.6721
171 -73.6019 172 -73.5184 173 -73.4193 174 -73.4256 175 -73.5390
176 -73.5749 177 -73.4128 178 -73.4218 179 -73.4580 180 -73.5318
181 -73.4783 182 -73.4719 183 -73.5589 184 -73.5678 185 -73.5697
186 -73.5602 187 -73.6135 188 -73.5104 189 -73.4480 190 -73.5420
191 -73.4258 192 -73.4551 193 -73.4361 194 -73.5278 195 -73.4407
196 -73.3145 197 -73.5710 198 -73.5881 199 -73.5159 200 -73.5246
201 -73.5211 202 -73.6275 203 -73.6333 204 -73.6435 205 -73.7307
206 -73.7821 207 -73.4810 208 -50.8923 209 -50.9704 210 -50.9363
211 -50.9528 212 -50.9807 213 -50.9363 214 -50.8342 215 -51.0372
216 -50.8142 217 -35.0722 218 -35.1492 219 -35.0667 220 -35.1793
221 -35.2142 222 -35.1564 223 -34.9902 224 -35.1696 225 -35.0193
226 -35.0594 227 -35.0748 228 -35.0311 229 -35.0942 230 -35.0752
231 -35.0516 232 -35.0314 233 -35.1547 234 -34.9259
E-fermi : 0.2430 XC(G=0): -8.4380 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2239 2.00000
2 -19.0738 2.00000
3 -19.0540 2.00000
4 -19.0239 2.00000
5 -18.9840 2.00000
6 -18.9708 2.00000
7 -18.9289 2.00000
8 -18.8905 2.00000
9 -18.8764 2.00000
10 -18.8562 2.00000
11 -18.8432 2.00000
12 -18.8357 2.00000
13 -18.8086 2.00000
14 -18.7939 2.00000
15 -18.7632 2.00000
16 -18.7308 2.00000
17 -18.7171 2.00000
18 -18.7092 2.00000
19 -18.6828 2.00000
20 -18.6681 2.00000
21 -18.6591 2.00000
22 -18.6389 2.00000
23 -18.6115 2.00000
24 -18.5866 2.00000
25 -18.5767 2.00000
26 -18.5687 2.00000
27 -18.5166 2.00000
28 -18.4786 2.00000
29 -18.4484 2.00000
30 -18.4230 2.00000
31 -18.4082 2.00000
32 -18.3526 2.00000
33 -18.3490 2.00000
34 -18.3247 2.00000
35 -18.2992 2.00000
36 -18.2638 2.00000
37 -18.2384 2.00000
38 -18.2235 2.00000
39 -18.1847 2.00000
40 -18.1283 2.00000
41 -18.1122 2.00000
42 -18.1031 2.00000
43 -18.0463 2.00000
44 -18.0189 2.00000
45 -17.9868 2.00000
46 -17.9643 2.00000
47 -17.9442 2.00000
48 -17.9026 2.00000
49 -17.8872 2.00000
50 -17.8767 2.00000
51 -17.8532 2.00000
52 -17.8341 2.00000
53 -17.7903 2.00000
54 -17.7859 2.00000
55 -17.7712 2.00000
56 -17.7531 2.00000
57 -17.7462 2.00000
58 -17.7278 2.00000
59 -17.7191 2.00000
60 -17.7088 2.00000
61 -17.6855 2.00000
62 -17.6510 2.00000
63 -17.6365 2.00000
64 -17.6256 2.00000
65 -17.6008 2.00000
66 -17.5919 2.00000
67 -17.5416 2.00000
68 -17.4836 2.00000
69 -17.4680 2.00000
70 -17.4467 2.00000
71 -17.4339 2.00000
72 -17.4090 2.00000
73 -17.3864 2.00000
74 -17.3760 2.00000
75 -17.3650 2.00000
76 -17.3598 2.00000
77 -17.3456 2.00000
78 -17.3398 2.00000
79 -17.3356 2.00000
80 -17.3238 2.00000
81 -17.3074 2.00000
82 -17.3034 2.00000
83 -17.2977 2.00000
84 -17.2899 2.00000
85 -17.2882 2.00000
86 -17.2759 2.00000
87 -17.2682 2.00000
88 -17.2603 2.00000
89 -17.2568 2.00000
90 -17.2540 2.00000
91 -17.2489 2.00000
92 -17.2454 2.00000
93 -17.2377 2.00000
94 -17.2232 2.00000
95 -17.2227 2.00000
96 -17.2187 2.00000
97 -17.2104 2.00000
98 -17.2050 2.00000
99 -17.1997 2.00000
100 -17.1983 2.00000
101 -17.1977 2.00000
102 -17.1925 2.00000
103 -17.1867 2.00000
104 -17.1844 2.00000
105 -17.1762 2.00000
106 -17.1748 2.00000
107 -17.1725 2.00000
108 -17.1667 2.00000
109 -17.1649 2.00000
110 -17.1618 2.00000
111 -17.1564 2.00000
112 -17.1543 2.00000
113 -17.1505 2.00000
114 -17.1416 2.00000
115 -17.1387 2.00000
116 -17.1336 2.00000
117 -17.1286 2.00000
118 -17.1237 2.00000
119 -17.1159 2.00000
120 -17.1090 2.00000
121 -17.1069 2.00000
122 -17.1023 2.00000
123 -17.0999 2.00000
124 -17.0920 2.00000
125 -17.0841 2.00000
126 -17.0780 2.00000
127 -17.0725 2.00000
128 -17.0673 2.00000
129 -17.0526 2.00000
130 -17.0431 2.00000
131 -17.0318 2.00000
132 -17.0227 2.00000
133 -16.9816 2.00000
134 -16.9750 2.00000
135 -16.9510 2.00000
136 -10.5106 2.00000
137 -10.5040 2.00000
138 -10.4431 2.00000
139 -10.4399 2.00000
140 -10.4062 2.00000
141 -10.3652 2.00000
142 -10.3422 2.00000
143 -10.3177 2.00000
144 -10.3029 2.00000
145 -9.1867 2.00000
146 -8.7342 2.00000
147 -8.7154 2.00000
148 -8.6813 2.00000
149 -8.6386 2.00000
150 -8.5702 2.00000
151 -8.5169 2.00000
152 -8.4021 2.00000
153 -8.3727 2.00000
154 -8.3292 2.00000
155 -8.3173 2.00000
156 -8.2758 2.00000
157 -8.2702 2.00000
158 -8.2077 2.00000
159 -8.1714 2.00000
160 -8.1531 2.00000
161 -8.1282 2.00000
162 -8.0912 2.00000
163 -8.0483 2.00000
164 -7.9538 2.00000
165 -7.9225 2.00000
166 -7.8588 2.00000
167 -7.8546 2.00000
168 -7.8348 2.00000
169 -7.8119 2.00000
170 -7.7248 2.00000
171 -7.7069 2.00000
172 -7.6561 2.00000
173 -7.5954 2.00000
174 -7.5375 2.00000
175 -7.4716 2.00000
176 -7.2578 2.00000
177 -7.2261 2.00000
178 -7.2080 2.00000
179 -7.1824 2.00000
180 -7.1340 2.00000
181 -7.1109 2.00000
182 -7.0825 2.00000
183 -7.0337 2.00000
184 -6.9497 2.00000
185 -6.9250 2.00000
186 -6.6646 2.00000
187 -6.6026 2.00000
188 -6.5981 2.00000
189 -6.5336 2.00000
190 -6.4944 2.00000
191 -6.4631 2.00000
192 -6.4562 2.00000
193 -6.4387 2.00000
194 -6.4192 2.00000
195 -6.3947 2.00000
196 -6.3624 2.00000
197 -6.2787 2.00000
198 -6.2542 2.00000
199 -6.2395 2.00000
200 -6.2035 2.00000
201 -6.1659 2.00000
202 -6.0869 2.00000
203 -6.0764 2.00000
204 -6.0480 2.00000
205 -6.0364 2.00000
206 -6.0114 2.00000
207 -5.9634 2.00000
208 -5.9303 2.00000
209 -5.9157 2.00000
210 -5.8809 2.00000
211 -5.7863 2.00000
212 -5.7635 2.00000
213 -5.7031 2.00000
214 -5.6937 2.00000
215 -5.6741 2.00000
216 -5.5970 2.00000
217 -5.4924 2.00000
218 -5.4533 2.00000
219 -5.4225 2.00000
220 -5.3803 2.00000
221 -5.3742 2.00000
222 -5.3589 2.00000
223 -5.3533 2.00000
224 -5.3335 2.00000
225 -5.3196 2.00000
226 -5.2974 2.00000
227 -5.2953 2.00000
228 -5.2727 2.00000
229 -5.2677 2.00000
230 -5.2511 2.00000
231 -5.2340 2.00000
232 -5.2235 2.00000
233 -5.2080 2.00000
234 -5.2044 2.00000
235 -5.1998 2.00000
236 -5.1878 2.00000
237 -5.1808 2.00000
238 -5.1760 2.00000
239 -5.1627 2.00000
240 -5.1504 2.00000
241 -5.1307 2.00000
242 -5.1254 2.00000
243 -5.1194 2.00000
244 -5.1138 2.00000
245 -5.1010 2.00000
246 -5.0912 2.00000
247 -5.0887 2.00000
248 -5.0799 2.00000
249 -5.0750 2.00000
250 -5.0613 2.00000
251 -5.0584 2.00000
252 -5.0509 2.00000
253 -5.0401 2.00000
254 -5.0390 2.00000
255 -5.0271 2.00000
256 -5.0210 2.00000
257 -4.9994 2.00000
258 -4.9975 2.00000
259 -4.9897 2.00000
260 -4.9766 2.00000
261 -4.9696 2.00000
262 -4.9649 2.00000
263 -4.9609 2.00000
264 -4.9561 2.00000
265 -4.9377 2.00000
266 -4.9308 2.00000
267 -4.9197 2.00000
268 -4.9088 2.00000
269 -4.8988 2.00000
270 -4.8881 2.00000
271 -4.8787 2.00000
272 -4.8744 2.00000
273 -4.8682 2.00000
274 -4.8492 2.00000
275 -4.8397 2.00000
276 -4.8089 2.00000
277 -4.7891 2.00000
278 -4.7592 2.00000
279 -4.7352 2.00000
280 -3.7628 2.00000
281 -3.6857 2.00000
282 -3.6216 2.00000
283 -3.6095 2.00000
284 -3.5817 2.00000
285 -3.5358 2.00000
286 -3.5165 2.00000
287 -3.4948 2.00000
288 -3.4643 2.00000
289 -3.4481 2.00000
290 -3.4070 2.00000
291 -3.3877 2.00000
292 -3.3666 2.00000
293 -3.3424 2.00000
294 -3.3324 2.00000
295 -3.2909 2.00000
296 -3.2844 2.00000
297 -3.2230 2.00000
298 -3.0490 2.00000
299 -3.0400 2.00000
300 -3.0197 2.00000
301 -3.0105 2.00000
302 -2.9970 2.00000
303 -2.9792 2.00000
304 -2.9675 2.00000
305 -2.9459 2.00000
306 -2.9366 2.00000
307 -2.9237 2.00000
308 -2.9136 2.00000
309 -2.9067 2.00000
310 -2.8993 2.00000
311 -2.8899 2.00000
312 -2.8814 2.00000
313 -2.8729 2.00000
314 -2.8567 2.00000
315 -2.8419 2.00000
316 -2.8370 2.00000
317 -2.8144 2.00000
318 -2.8059 2.00000
319 -2.7931 2.00000
320 -2.7795 2.00000
321 -2.7584 2.00000
322 -2.7389 2.00000
323 -2.7345 2.00000
324 -2.7270 2.00000
325 -2.7022 2.00000
326 -2.6878 2.00000
327 -2.6839 2.00000
328 -2.6570 2.00000
329 -2.6416 2.00000
330 -2.6259 2.00000
331 -2.6193 2.00000
332 -2.6030 2.00000
333 -2.5958 2.00000
334 -2.5790 2.00000
335 -2.5636 2.00000
336 -2.5594 2.00000
337 -2.5413 2.00000
338 -2.5361 2.00000
339 -2.5146 2.00000
340 -2.5067 2.00000
341 -2.5013 2.00000
342 -2.4943 2.00000
343 -2.4823 2.00000
344 -2.4699 2.00000
345 -2.4590 2.00000
346 -2.4496 2.00000
347 -2.4342 2.00000
348 -2.4303 2.00000
349 -2.4208 2.00000
350 -2.3979 2.00000
351 -2.3925 2.00000
352 -2.3850 2.00000
353 -2.3762 2.00000
354 -2.3676 2.00000
355 -2.3536 2.00000
356 -2.3462 2.00000
357 -2.3279 2.00000
358 -2.3219 2.00000
359 -2.3197 2.00000
360 -2.3069 2.00000
361 -2.2900 2.00000
362 -2.2840 2.00000
363 -2.2688 2.00000
364 -2.2506 2.00000
365 -2.2415 2.00000
366 -2.2292 2.00000
367 -2.2154 2.00000
368 -2.2017 2.00000
369 -2.1706 2.00000
370 -2.1601 2.00000
371 -2.1448 2.00000
372 -2.1367 2.00000
373 -2.1291 2.00000
374 -2.1141 2.00000
375 -2.1072 2.00000
376 -2.1006 2.00000
377 -2.0933 2.00000
378 -2.0818 2.00000
379 -2.0754 2.00000
380 -2.0672 2.00000
381 -2.0478 2.00000
382 -2.0430 2.00000
383 -2.0378 2.00000
384 -2.0253 2.00000
385 -2.0091 2.00000
386 -2.0003 2.00000
387 -1.9883 2.00000
388 -1.9847 2.00000
389 -1.9739 2.00000
390 -1.9658 2.00000
391 -1.9511 2.00000
392 -1.9404 2.00000
393 -1.9331 2.00000
394 -1.9195 2.00000
395 -1.9119 2.00000
396 -1.8940 2.00000
397 -1.8873 2.00000
398 -1.8842 2.00000
399 -1.8573 2.00000
400 -1.8567 2.00000
401 -1.8546 2.00000
402 -1.8438 2.00000
403 -1.8319 2.00000
404 -1.8291 2.00000
405 -1.8211 2.00000
406 -1.8095 2.00000
407 -1.8012 2.00000
408 -1.7947 2.00000
409 -1.7794 2.00000
410 -1.7679 2.00000
411 -1.7589 2.00000
412 -1.7558 2.00000
413 -1.7536 2.00000
414 -1.7353 2.00000
415 -1.7271 2.00000
416 -1.7082 2.00000
417 -1.6948 2.00000
418 -1.6877 2.00000
419 -1.6786 2.00000
420 -1.6751 2.00000
421 -1.6663 2.00000
422 -1.6635 2.00000
423 -1.6422 2.00000
424 -1.6330 2.00000
425 -1.6298 2.00000
426 -1.6214 2.00000
427 -1.6061 2.00000
428 -1.6001 2.00000
429 -1.5953 2.00000
430 -1.5812 2.00000
431 -1.5710 2.00000
432 -1.5631 2.00000
433 -1.5529 2.00000
434 -1.5504 2.00000
435 -1.5493 2.00000
436 -1.5279 2.00000
437 -1.5179 2.00000
438 -1.5094 2.00000
439 -1.4982 2.00000
440 -1.4788 2.00000
441 -1.4657 2.00000
442 -1.4576 2.00000
443 -1.4523 2.00000
444 -1.4248 2.00000
445 -1.4169 2.00000
446 -1.4072 2.00000
447 -1.3941 2.00000
448 -1.3720 2.00000
449 -1.3686 2.00000
450 -1.3621 2.00000
451 -1.3580 2.00000
452 -1.3532 2.00000
453 -1.3406 2.00000
454 -1.3326 2.00000
455 -1.3237 2.00000
456 -1.3178 2.00000
457 -1.2931 2.00000
458 -1.2870 2.00000
459 -1.2801 2.00000
460 -1.2687 2.00000
461 -1.2548 2.00000
462 -1.2463 2.00000
463 -1.2240 2.00000
464 -1.2115 2.00000
465 -1.2103 2.00000
466 -1.2024 2.00000
467 -1.1975 2.00000
468 -1.1808 2.00000
469 -1.1738 2.00000
470 -1.1531 2.00000
471 -1.1401 2.00000
472 -1.1263 2.00000
473 -1.1156 2.00000
474 -1.1134 2.00000
475 -1.0958 2.00000
476 -1.0833 2.00000
477 -1.0642 2.00000
478 -1.0572 2.00000
479 -1.0437 2.00000
480 -1.0210 2.00000
481 -1.0069 2.00000
482 -1.0060 2.00000
483 -0.9736 2.00000
484 -0.9678 2.00000
485 -0.9566 2.00000
486 -0.9402 2.00000
487 -0.9261 2.00000
488 -0.9144 2.00000
489 -0.9055 2.00000
490 -0.9037 2.00000
491 -0.8871 2.00000
492 -0.8774 2.00000
493 -0.8719 2.00000
494 -0.8661 2.00000
495 -0.8532 2.00000
496 -0.8392 2.00000
497 -0.8310 2.00000
498 -0.8219 2.00000
499 -0.8202 2.00000
500 -0.7959 2.00000
501 -0.7892 2.00000
502 -0.7840 2.00000
503 -0.7744 2.00000
504 -0.7565 2.00000
505 -0.7338 2.00000
506 -0.7322 2.00000
507 -0.7305 2.00000
508 -0.7246 2.00000
509 -0.7120 2.00000
510 -0.6987 2.00000
511 -0.6873 2.00000
512 -0.6842 2.00000
513 -0.6771 2.00000
514 -0.6696 2.00000
515 -0.6607 2.00000
516 -0.6519 2.00000
517 -0.6406 2.00000
518 -0.6268 2.00000
519 -0.6180 2.00000
520 -0.6058 2.00000
521 -0.5898 2.00000
522 -0.5834 2.00000
523 -0.5705 2.00000
524 -0.5672 2.00000
525 -0.5481 2.00000
526 -0.5463 2.00000
527 -0.5388 2.00000
528 -0.5235 2.00000
529 -0.5131 2.00000
530 -0.5091 2.00000
531 -0.4887 2.00000
532 -0.4831 2.00000
533 -0.4685 2.00001
534 -0.4541 2.00001
535 -0.4302 2.00002
536 -0.4282 2.00002
537 -0.4199 2.00003
538 -0.4120 2.00004
539 -0.3960 2.00006
540 -0.3929 2.00007
541 -0.3777 2.00010
542 -0.3588 2.00018
543 -0.3467 2.00025
544 -0.3394 2.00030
545 -0.3209 2.00049
546 -0.3166 2.00055
547 -0.3093 2.00067
548 -0.3000 2.00084
549 -0.2947 2.00096
550 -0.2799 2.00137
551 -0.2635 2.00200
552 -0.2540 2.00247
553 -0.2431 2.00314
554 -0.2307 2.00408
555 -0.2258 2.00452
556 -0.1977 2.00785
557 -0.1907 2.00893
558 -0.1762 2.01157
559 -0.1437 2.01970
560 -0.1252 2.02579
561 -0.1038 2.03415
562 -0.1001 2.03572
563 -0.0874 2.04135
564 -0.0761 2.04653
565 -0.0495 2.05854
566 -0.0409 2.06207
567 -0.0306 2.06574
568 -0.0098 2.07046
569 0.0139 2.06878
570 0.0489 2.04358
571 0.0558 2.03434
572 0.0628 2.02315
573 0.1036 1.91796
574 0.1063 1.90806
575 0.1376 1.76951
576 0.1460 1.72405
577 5.6921 0.00000
578 6.6930 0.00000
579 6.7126 0.00000
580 6.7368 0.00000
581 6.7601 0.00000
582 6.8295 0.00000
583 6.8798 0.00000
584 7.3358 0.00000
585 7.4142 0.00000
586 7.4193 0.00000
587 7.4657 0.00000
588 7.4733 0.00000
589 7.5008 0.00000
590 7.5122 0.00000
591 7.5194 0.00000
592 7.5307 0.00000
593 7.5643 0.00000
594 7.5948 0.00000
595 7.6434 0.00000
596 7.8732 0.00000
597 7.9203 0.00000
598 7.9687 0.00000
599 7.9862 0.00000
600 8.0244 0.00000
601 8.0557 0.00000
602 8.0767 0.00000
603 8.1193 0.00000
604 8.1322 0.00000
605 8.1483 0.00000
606 8.1830 0.00000
607 8.2112 0.00000
608 8.2406 0.00000
609 8.2662 0.00000
610 8.3147 0.00000
611 8.3221 0.00000
612 8.3483 0.00000
613 8.3768 0.00000
614 8.4075 0.00000
615 8.4283 0.00000
616 8.4514 0.00000
617 8.4878 0.00000
618 8.4966 0.00000
619 8.5301 0.00000
620 8.5669 0.00000
621 8.5853 0.00000
622 8.6072 0.00000
623 8.6239 0.00000
624 8.6367 0.00000
625 8.6745 0.00000
626 8.6993 0.00000
627 8.7177 0.00000
628 8.7314 0.00000
629 8.7561 0.00000
630 8.7768 0.00000
631 8.7827 0.00000
632 8.8119 0.00000
633 8.8448 0.00000
634 8.8629 0.00000
635 8.8847 0.00000
636 8.8962 0.00000
637 8.9116 0.00000
638 8.9470 0.00000
639 8.9650 0.00000
640 8.9792 0.00000
641 8.9963 0.00000
642 9.0116 0.00000
643 9.0439 0.00000
644 9.0658 0.00000
645 9.0704 0.00000
646 9.0856 0.00000
647 9.0936 0.00000
648 9.1207 0.00000
649 9.1406 0.00000
650 9.1609 0.00000
651 9.1708 0.00000
652 9.1898 0.00000
653 9.2053 0.00000
654 9.2319 0.00000
655 9.2359 0.00000
656 9.2504 0.00000
657 9.2667 0.00000
658 9.2850 0.00000
659 9.2957 0.00000
660 9.3063 0.00000
661 9.3251 0.00000
662 9.3360 0.00000
663 9.3447 0.00000
664 9.3715 0.00000
665 9.3755 0.00000
666 9.3966 0.00000
667 9.4059 0.00000
668 9.4304 0.00000
669 9.4380 0.00000
670 9.4654 0.00000
671 9.4671 0.00000
672 9.4810 0.00000
673 9.5085 0.00000
674 9.5115 0.00000
675 9.5294 0.00000
676 9.5408 0.00000
677 9.5496 0.00000
678 9.5599 0.00000
679 9.5785 0.00000
680 9.6018 0.00000
681 9.6109 0.00000
682 9.6236 0.00000
683 9.6322 0.00000
684 9.6450 0.00000
685 9.6609 0.00000
686 9.6718 0.00000
687 9.6905 0.00000
688 9.7075 0.00000
689 9.7125 0.00000
690 9.7369 0.00000
691 9.7461 0.00000
692 9.7573 0.00000
693 9.7670 0.00000
694 9.7776 0.00000
695 9.7993 0.00000
696 9.8071 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.903 26.376 -0.001 -0.002 -0.000 -0.001 -0.004 -0.001
26.376 36.809 -0.001 -0.003 -0.001 -0.002 -0.005 -0.001
-0.001 -0.001 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.000 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.897
-0.001 -0.002 7.898 -0.001 0.000 14.735 -0.001 0.001
-0.004 -0.005 -0.001 7.898 -0.000 -0.001 14.736 -0.000
-0.001 -0.001 0.000 -0.000 7.897 0.001 -0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.226 -7.000 0.124 0.121 0.181 -0.049 -0.049 -0.071
-7.000 3.835 -0.080 -0.068 -0.114 0.030 0.027 0.043
0.124 -0.080 5.976 0.034 -0.257 -1.964 -0.008 0.099
0.121 -0.068 0.034 6.461 -0.117 -0.008 -2.160 0.041
0.181 -0.114 -0.257 -0.117 5.807 0.099 0.041 -1.900
-0.049 0.030 -1.964 -0.008 0.099 0.665 0.003 -0.038
-0.049 0.027 -0.008 -2.160 0.041 0.003 0.741 -0.015
-0.071 0.043 0.099 0.041 -1.900 -0.038 -0.015 0.641
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13827.26283-13498.97773-11164.17431 168.46176 350.20195 155.49093
Hartree 9378.31696 9495.55257 10040.92147 74.92041 169.75839 62.56264
E(xc) -5307.45792 -5306.78935 -5303.96109 0.15342 0.34405 0.16528
Local -12375.04638-12776.64476-15454.23320 -237.12386 -496.86536 -204.03409
n-local -1145.99382 -1147.86819 -1061.73584 3.27822 3.32258 1.79271
augment 587.60922 586.39134 567.01151 -0.68100 -1.63946 -0.96916
Kinetic 21244.20621 21198.30733 20839.72479 -9.86895 -39.12747 -21.22495
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9825617 -21.3827898 -107.8006601 -0.8599996 -14.0053119 -6.2166469
in kB -8.5186529 -10.7258591 -54.0740804 -0.4313859 -7.0252293 -3.1183433
external PRESSURE = -24.4395308 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.239E+00 -.138E+02 0.104E+02 0.534E+00 0.140E+02 -.964E+01 -.333E+00 -.641E-01 -.606E+00 0.442E-03 -.996E-02 -.401E-02
0.710E+01 -.735E+01 -.337E+01 -.793E+01 0.867E+01 0.401E+01 0.827E+00 -.137E+01 -.727E+00 -.325E-02 -.195E-02 0.485E-02
0.437E+01 0.109E+01 0.309E+01 -.430E+01 -.653E+00 -.291E+01 -.920E-01 -.403E+00 -.185E+00 0.124E-02 -.662E-02 0.367E-02
0.139E+02 -.433E+01 -.127E+02 -.142E+02 0.408E+01 0.120E+02 0.201E+00 0.308E+00 0.614E+00 0.628E-03 -.202E-02 0.824E-02
0.454E+02 -.335E+01 0.394E+02 -.469E+02 0.158E+01 -.418E+02 0.157E+01 0.170E+01 0.243E+01 -.176E-02 -.734E-04 0.331E-02
0.815E+01 -.513E+02 0.427E+02 -.102E+02 0.533E+02 -.456E+02 0.200E+01 -.216E+01 0.281E+01 -.112E-02 -.457E-02 -.440E-02
0.660E+00 0.143E+02 0.860E+01 -.246E+00 -.129E+02 -.770E+01 -.487E+00 -.155E+01 -.772E+00 0.867E-03 -.483E-03 -.371E-02
-.107E+02 0.544E+02 -.221E+02 0.896E+01 -.580E+02 0.229E+02 0.179E+01 0.363E+01 -.733E+00 -.122E-02 -.369E-02 -.734E-02
-.272E+00 0.773E+01 0.239E+01 -.252E+00 -.744E+01 -.224E+01 0.545E+00 -.376E+00 -.229E-01 0.276E-02 0.438E-02 -.325E-02
0.552E+02 0.106E+02 -.530E+02 -.565E+02 -.828E+01 0.547E+02 0.136E+01 -.210E+01 -.181E+01 -.468E-03 0.303E-02 0.767E-02
0.119E+02 0.405E+01 0.277E+01 -.111E+02 -.344E+01 -.270E+01 -.984E+00 -.871E+00 0.627E-01 0.162E-02 0.894E-02 0.342E-02
0.107E+02 -.106E+02 -.485E+01 -.112E+02 0.890E+01 0.424E+01 0.404E+00 0.168E+01 0.571E+00 0.317E-02 0.344E-02 0.411E-02
-.655E+02 0.175E+01 0.248E+02 0.688E+02 -.155E+01 -.251E+02 -.328E+01 -.125E+00 0.369E+00 -.373E-03 0.355E-04 0.376E-02
0.967E+01 0.144E+02 -.117E+01 -.933E+01 -.147E+02 0.859E+00 -.477E+00 0.345E+00 0.384E+00 0.174E-02 -.970E-03 -.835E-02
-.703E+01 0.726E+01 0.143E+01 0.692E+01 -.694E+01 -.194E+01 0.116E+00 -.308E+00 0.513E+00 0.472E-03 -.721E-03 -.478E-02
0.132E+02 -.777E+01 -.264E+01 -.133E+02 0.632E+01 0.248E+01 0.187E+00 0.135E+01 -.115E+00 -.144E-02 0.315E-02 -.544E-02
-.489E+02 0.990E+01 0.235E+02 0.526E+02 -.912E+01 -.248E+02 -.366E+01 -.756E+00 0.132E+01 0.412E-03 0.577E-02 -.280E-02
0.427E+02 0.213E+01 -.410E+02 -.449E+02 0.298E+00 0.438E+02 0.226E+01 -.241E+01 -.283E+01 -.163E-02 0.505E-03 0.112E-02
-.524E+01 0.155E+01 -.967E+01 0.442E+01 -.130E+01 0.861E+01 0.786E+00 -.190E+00 0.111E+01 -.430E-03 -.266E-02 -.675E-03
0.275E+02 0.111E+01 -.708E+01 -.256E+02 -.191E+01 0.582E+01 -.196E+01 0.716E+00 0.131E+01 -.192E-02 -.206E-02 0.344E-03
-.491E+02 0.679E+01 0.257E+02 0.534E+02 -.586E+01 -.268E+02 -.447E+01 -.880E+00 0.836E+00 0.679E-03 0.694E-03 0.240E-02
0.479E+02 0.272E+01 -.420E+02 -.497E+02 -.379E-01 0.441E+02 0.166E+01 -.257E+01 -.203E+01 -.123E-02 0.530E-02 -.387E-03
-.123E+01 -.942E+01 0.488E+01 0.481E+00 0.951E+01 -.541E+01 0.844E+00 -.104E+00 0.277E+00 0.223E-03 0.134E-02 0.967E-04
0.972E+01 -.454E+01 -.165E+01 -.905E+01 0.342E+01 0.198E+01 -.734E+00 0.113E+01 -.261E+00 -.229E-02 0.777E-03 0.362E-03
0.948E+01 -.178E+02 0.153E+02 -.820E+01 0.174E+02 -.146E+02 -.129E+01 0.387E+00 -.739E+00 -.405E-03 -.686E-02 -.426E-02
-.134E+02 -.263E+00 0.365E+01 0.123E+02 0.581E+00 -.264E+01 0.932E+00 -.254E+00 -.106E+01 0.119E-02 -.623E-03 0.444E-02
0.230E+01 0.764E+00 0.870E+01 -.271E+01 -.969E+00 -.875E+01 0.440E+00 0.146E+00 0.118E+00 -.587E-03 -.185E-02 0.103E-02
0.111E+01 0.281E+01 0.512E+01 -.769E+00 -.261E+01 -.523E+01 -.280E+00 -.197E+00 -.446E-01 -.124E-02 0.583E-03 0.700E-02
0.140E+02 -.888E+01 -.907E+01 -.127E+02 0.941E+01 0.897E+01 -.133E+01 -.512E+00 0.113E+00 -.258E-02 0.112E-02 0.401E-02
0.130E+01 -.514E+02 0.530E+02 -.391E+01 0.528E+02 -.553E+02 0.279E+01 -.148E+01 0.243E+01 -.916E-03 -.417E-02 -.369E-02
0.116E+02 0.125E+02 -.365E+01 -.113E+02 -.121E+02 0.452E+01 -.434E+00 -.469E+00 -.913E+00 -.152E-02 -.647E-03 -.545E-03
-.215E+01 0.584E+02 -.295E+02 0.102E+01 -.625E+02 0.300E+02 0.116E+01 0.426E+01 -.277E+00 -.178E-02 -.434E-02 -.616E-02
-.658E+01 0.338E+01 -.462E+01 0.602E+01 -.323E+01 0.367E+01 0.526E+00 -.272E+00 0.115E+01 -.132E-02 0.472E-02 -.175E-03
0.102E+02 0.848E+01 -.442E+01 -.860E+01 -.790E+01 0.309E+01 -.175E+01 -.708E+00 0.125E+01 -.414E-03 0.309E-02 0.477E-02
-.206E+02 0.102E+02 -.368E+02 0.231E+02 -.119E+02 0.398E+02 -.247E+01 0.178E+01 -.306E+01 0.402E-03 0.422E-02 0.403E-02
0.491E+02 -.110E+02 0.266E+02 -.529E+02 0.917E+01 -.279E+02 0.397E+01 0.187E+01 0.117E+01 -.275E-02 0.857E-03 0.173E-02
-.363E+01 0.703E+01 -.155E+01 0.245E+01 -.739E+01 0.118E+01 0.111E+01 0.421E+00 0.421E+00 -.184E-02 -.102E-02 0.686E-04
-.888E+01 0.148E+02 -.930E+01 0.870E+01 -.152E+02 0.891E+01 0.286E+00 0.481E+00 0.546E+00 -.258E-02 -.109E-02 -.630E-02
0.155E+02 0.315E+01 0.151E+01 -.149E+02 -.285E+01 -.987E+00 -.573E+00 -.360E+00 -.586E+00 -.317E-02 -.571E-03 -.246E-02
0.186E+01 0.470E+01 -.646E+00 -.165E+01 -.513E+01 0.762E+00 -.130E+00 0.415E+00 -.270E+00 -.120E-02 0.295E-02 -.316E-02
0.704E+01 -.526E+01 -.605E+01 -.677E+01 0.386E+01 0.573E+01 -.252E+00 0.137E+01 0.376E+00 -.109E-02 0.270E-02 -.813E-03
-.464E+01 0.395E+01 0.102E+02 0.446E+01 -.412E+01 -.975E+01 0.155E+00 0.190E+00 -.490E+00 -.971E-03 -.141E-02 -.112E-02
-.178E+01 0.680E+01 0.578E+01 0.664E+00 -.530E+01 -.548E+01 0.124E+01 -.171E+01 -.264E+00 -.163E-02 -.327E-02 -.260E-02
0.114E+02 0.494E+01 -.106E+02 -.978E+01 -.483E+01 0.956E+01 -.161E+01 -.141E+00 0.118E+01 -.283E-04 -.275E-02 -.246E-02
0.906E+01 0.385E+01 -.672E-01 -.847E+01 -.349E+01 -.394E+00 -.576E+00 -.502E+00 0.320E+00 -.317E-02 -.254E-03 -.859E-04
-.343E+01 0.340E+01 0.859E+00 0.411E+01 -.397E+01 -.683E+00 -.758E+00 0.642E+00 -.156E+00 0.245E-03 0.540E-02 0.110E-02
0.984E+00 -.135E+02 -.220E+01 -.109E+01 0.135E+02 0.204E+01 0.331E+00 0.653E-01 0.763E-01 -.250E-02 0.121E-02 0.250E-02
-.136E+01 -.113E+02 0.326E+01 0.198E+01 0.109E+02 -.217E+01 -.619E+00 0.332E+00 -.955E+00 0.333E-04 0.182E-02 0.192E-02
-.126E+01 -.143E+02 0.109E+02 0.214E+01 0.145E+02 -.105E+02 -.101E+01 0.246E-02 -.398E+00 0.105E-02 -.989E-02 -.372E-02
-.633E+02 0.712E+00 -.243E+02 0.669E+02 -.153E+01 0.258E+02 -.365E+01 0.783E+00 -.149E+01 0.311E-02 -.138E-02 0.469E-02
-.366E+01 -.308E+01 0.101E+02 0.395E+01 0.300E+01 -.984E+01 -.303E+00 0.983E-01 -.348E+00 -.811E-04 -.519E-02 0.296E-02
-.155E+02 -.143E-01 0.548E+00 0.151E+02 -.874E+00 -.402E+00 0.483E+00 0.987E+00 -.268E+00 0.885E-03 -.394E-02 0.118E-01
-.302E+01 -.379E+01 -.108E+02 0.471E+01 0.413E+01 0.103E+02 -.171E+01 -.464E+00 0.502E+00 0.387E-02 0.964E-03 0.366E-02
-.642E+01 -.587E+02 0.422E+02 0.392E+01 0.599E+02 -.446E+02 0.250E+01 -.109E+01 0.247E+01 0.457E-03 -.578E-02 -.404E-02
-.258E+01 0.170E+02 -.390E+01 0.253E+01 -.163E+02 0.528E+01 0.147E-01 -.626E+00 -.141E+01 0.140E-02 -.149E-02 -.245E-02
-.214E+02 0.546E+02 -.281E+02 0.195E+02 -.581E+02 0.283E+02 0.194E+01 0.354E+01 -.223E+00 0.132E-02 -.457E-02 -.853E-02
-.749E+01 0.568E+01 0.413E+00 0.727E+01 -.561E+01 -.379E+00 0.241E+00 -.239E+00 -.571E-01 -.193E-02 0.557E-02 -.134E-02
-.154E+02 0.130E+02 -.211E+01 0.165E+02 -.131E+02 0.115E+01 -.116E+01 0.815E-01 0.806E+00 0.176E-02 -.523E-03 0.900E-02
0.870E+00 0.350E+01 0.859E+01 -.733E+00 -.291E+01 -.819E+01 -.260E+00 -.601E+00 -.447E+00 -.268E-02 0.839E-02 0.226E-02
-.126E+02 -.464E+01 0.462E+01 0.120E+02 0.375E+01 -.471E+01 0.851E+00 0.939E+00 -.517E-01 -.139E-03 0.305E-02 0.583E-02
-.227E+02 -.652E+01 -.821E+01 0.213E+02 0.523E+01 0.772E+01 0.141E+01 0.128E+01 0.514E+00 0.168E-02 -.238E-02 0.461E-03
-.712E+01 0.124E+02 -.508E+00 0.709E+01 -.125E+02 0.821E+00 -.647E-01 0.203E+00 -.951E-01 0.471E-03 -.532E-03 -.108E-01
-.414E+01 0.514E+01 -.727E+00 0.425E+01 -.430E+01 0.131E+01 -.136E+00 -.783E+00 -.607E+00 0.211E-02 -.757E-03 -.197E-02
-.311E+01 0.915E+01 -.107E+02 0.372E+01 -.873E+01 0.102E+02 -.590E+00 -.410E+00 0.321E+00 0.288E-02 0.470E-02 -.585E-02
-.533E+02 0.155E+01 0.195E+02 0.577E+02 -.199E+00 -.205E+02 -.469E+01 -.140E+01 0.100E+01 0.134E-02 0.407E-02 -.503E-03
-.177E+02 0.216E+01 0.769E+01 0.178E+02 -.177E+01 -.711E+01 -.374E-01 -.353E+00 -.617E+00 0.272E-02 0.177E-02 0.136E-02
-.139E+02 -.523E+01 0.188E+01 0.131E+02 0.498E+01 -.211E+01 0.868E+00 0.285E+00 0.273E+00 0.213E-02 -.322E-02 -.259E-02
0.166E+01 0.344E+01 -.396E+01 -.401E+00 -.234E+01 0.428E+01 -.118E+01 -.120E+01 -.227E+00 0.213E-02 0.595E-04 -.891E-03
-.632E+01 -.714E+01 -.116E+01 0.688E+01 0.690E+01 0.134E+01 -.683E+00 0.469E-01 -.370E+00 0.237E-02 0.932E-03 0.114E-02
0.206E+02 -.932E+01 -.338E+02 -.226E+02 0.106E+02 0.373E+02 0.199E+01 -.133E+01 -.348E+01 0.109E-02 0.653E-02 -.929E-03
-.491E+01 -.132E+02 -.686E+01 0.478E+01 0.130E+02 0.599E+01 0.305E+00 0.169E+00 0.894E+00 0.250E-02 0.242E-02 0.300E-02
0.911E+01 0.620E+01 0.102E+02 -.770E+01 -.589E+01 -.944E+01 -.148E+01 -.201E+00 -.864E+00 0.206E-02 0.384E-03 -.336E-04
0.843E+01 -.590E+02 -.606E+02 -.105E+02 0.714E+02 0.750E+02 0.204E+01 -.125E+02 -.144E+02 -.624E-03 -.123E-01 -.123E-02
-.544E+00 0.237E+02 0.522E+02 0.513E+01 -.344E+02 -.679E+02 -.452E+01 0.107E+02 0.158E+02 -.331E-02 -.644E-02 0.893E-02
-.924E+01 -.483E+02 0.788E+02 0.119E+02 0.601E+02 -.939E+02 -.263E+01 -.119E+02 0.151E+02 0.175E-02 -.169E-01 -.551E-02
0.384E+02 0.343E+02 -.101E+03 -.394E+02 -.447E+02 0.117E+03 0.971E+00 0.103E+02 -.159E+02 -.621E-03 0.323E-02 0.144E-01
0.633E+02 -.826E+01 0.769E+02 -.769E+02 0.105E+02 -.933E+02 0.136E+02 -.215E+01 0.164E+02 0.228E-02 -.437E-02 0.596E-02
0.540E+02 0.217E+02 -.820E+02 -.669E+02 -.272E+02 0.977E+02 0.130E+02 0.554E+01 -.157E+02 0.235E-02 -.640E-02 0.127E-01
-.122E+01 -.752E+02 -.553E+02 0.110E+02 0.884E+02 0.684E+02 -.984E+01 -.131E+02 -.129E+02 -.558E-02 -.301E-03 0.802E-02
-.417E+02 -.611E+02 -.320E+02 0.575E+02 0.704E+02 0.438E+02 -.159E+02 -.946E+01 -.118E+02 -.225E-02 0.154E-02 0.170E-02
0.238E+02 -.210E+02 0.710E+02 -.284E+02 0.279E+02 -.827E+02 0.460E+01 -.689E+01 0.117E+02 -.411E-03 0.114E-02 0.192E-02
0.500E+01 0.964E+02 -.718E+02 -.438E+01 -.111E+03 0.890E+02 -.588E+00 0.147E+02 -.173E+02 0.163E-02 -.769E-02 -.141E-01
0.477E+02 0.305E+02 0.365E+02 -.577E+02 -.327E+02 -.479E+02 0.100E+02 0.225E+01 0.114E+02 -.312E-02 -.289E-02 -.536E-02
0.341E+02 -.170E+02 -.666E+02 -.437E+02 0.255E+02 0.814E+02 0.936E+01 -.842E+01 -.148E+02 -.109E-02 -.446E-02 -.116E-01
-.412E+02 -.395E+01 -.444E+02 0.531E+02 -.204E+01 0.603E+02 -.118E+02 0.598E+01 -.159E+02 -.856E-04 -.113E-01 -.570E-02
-.299E+02 -.380E+02 0.898E+02 0.412E+02 0.393E+02 -.105E+03 -.114E+02 -.134E+01 0.155E+02 0.654E-03 -.118E-01 -.748E-02
-.360E+01 -.256E+02 -.521E+02 0.547E+01 0.357E+02 0.651E+02 -.185E+01 -.101E+02 -.130E+02 0.401E-02 0.128E-03 0.302E-02
0.213E+02 0.682E+02 0.587E+02 -.183E+02 -.825E+02 -.765E+02 -.305E+01 0.142E+02 0.178E+02 0.465E-02 0.568E-02 0.112E-01
0.841E+01 -.399E+02 0.647E+02 -.951E+01 0.511E+02 -.786E+02 0.114E+01 -.111E+02 0.139E+02 0.312E-02 0.156E-01 0.502E-03
0.309E+02 0.188E+02 -.834E+02 -.313E+02 -.296E+02 0.981E+02 0.248E+00 0.110E+02 -.146E+02 0.959E-03 0.135E-02 0.356E-02
0.443E+02 -.487E+02 0.793E+02 -.578E+02 0.593E+02 -.966E+02 0.135E+02 -.105E+02 0.173E+02 0.424E-02 0.761E-02 0.376E-02
0.575E+02 0.260E+02 -.910E+02 -.718E+02 -.323E+02 0.110E+03 0.144E+02 0.633E+01 -.191E+02 0.490E-02 0.782E-02 0.870E-02
-.105E+03 0.352E+02 0.791E+02 0.121E+03 -.396E+02 -.982E+02 -.164E+02 0.441E+01 0.191E+02 0.159E-02 -.282E-03 0.155E-01
-.281E+02 -.129E+02 -.177E+02 0.293E+02 0.208E+02 0.258E+02 -.118E+01 -.789E+01 -.823E+01 0.616E-03 0.449E-03 -.199E-02
0.101E+02 0.517E+02 0.703E+02 -.928E+01 -.640E+02 -.866E+02 -.783E+00 0.123E+02 0.163E+02 -.534E-03 0.613E-03 -.123E-01
0.348E+02 -.149E+02 0.567E+02 -.505E+02 0.203E+02 -.689E+02 0.159E+02 -.543E+01 0.122E+02 0.312E-02 -.380E-02 -.104E-02
0.473E+02 0.229E+02 -.876E+02 -.519E+02 -.336E+02 0.104E+03 0.457E+01 0.108E+02 -.160E+02 -.990E-03 0.105E-01 -.349E-02
0.639E+02 -.171E+02 0.700E+02 -.766E+02 0.221E+02 -.840E+02 0.127E+02 -.497E+01 0.140E+02 -.478E-02 0.131E-02 -.509E-02
0.403E+02 0.417E+02 -.549E+02 -.512E+02 -.512E+02 0.670E+02 0.109E+02 0.950E+01 -.121E+02 -.199E-02 0.304E-02 -.106E-01
-.311E+02 -.156E+02 -.653E+02 0.444E+02 0.228E+02 0.803E+02 -.133E+02 -.724E+01 -.150E+02 0.621E-02 0.484E-02 -.827E-02
-.406E+02 0.261E+02 0.702E+02 0.533E+02 -.293E+02 -.865E+02 -.128E+02 0.318E+01 0.163E+02 0.169E-02 0.106E-02 -.145E-01
-.250E+02 -.469E+02 -.449E+02 0.308E+02 0.586E+02 0.604E+02 -.581E+01 -.114E+02 -.156E+02 0.206E-02 0.128E-01 -.160E-02
-.190E+01 0.633E+02 0.502E+02 0.906E+01 -.759E+02 -.666E+02 -.721E+01 0.125E+02 0.165E+02 -.173E-02 -.685E-03 -.192E-03
0.285E+02 -.127E+02 0.583E+02 -.385E+02 0.191E+02 -.720E+02 0.100E+02 -.648E+01 0.136E+02 -.184E-03 0.973E-03 -.283E-02
0.298E+02 0.229E+02 -.631E+02 -.328E+02 -.322E+02 0.765E+02 0.293E+01 0.948E+01 -.134E+02 -.406E-02 -.330E-02 0.343E-02
0.730E+02 -.310E+02 0.838E+02 -.878E+02 0.391E+02 -.103E+03 0.148E+02 -.813E+01 0.189E+02 -.291E-02 -.510E-02 -.236E-02
0.488E+02 0.352E+02 -.723E+02 -.596E+02 -.425E+02 0.871E+02 0.110E+02 0.733E+01 -.148E+02 -.123E-02 -.179E-02 0.244E-03
-.858E+02 0.101E+02 0.740E+02 0.100E+03 -.119E+02 -.898E+02 -.144E+02 0.183E+01 0.159E+02 0.382E-02 0.149E-02 0.490E-02
-.574E+02 -.266E+02 -.261E+02 0.669E+02 0.332E+02 0.373E+02 -.941E+01 -.667E+01 -.112E+02 -.146E-03 0.119E-03 -.551E-03
-.169E+02 0.628E+02 0.682E+02 0.257E+02 -.786E+02 -.867E+02 -.884E+01 0.157E+02 0.185E+02 -.343E-02 0.443E-02 0.154E-03
0.591E+02 -.147E+02 0.530E+02 -.758E+02 0.188E+02 -.630E+02 0.167E+02 -.416E+01 0.100E+02 0.219E-02 0.273E-02 0.276E-02
-.268E+02 0.266E+01 -.611E+02 0.349E+02 -.143E+02 0.767E+02 -.808E+01 0.117E+02 -.155E+02 -.244E-02 -.271E-02 -.220E-02
0.530E+02 -.550E+02 0.625E+02 -.678E+02 0.649E+02 -.778E+02 0.148E+02 -.987E+01 0.154E+02 -.474E-02 0.181E-02 0.195E-02
0.534E+02 0.419E+02 -.724E+02 -.660E+02 -.512E+02 0.884E+02 0.129E+02 0.923E+01 -.160E+02 -.245E-02 0.121E-02 0.183E-03
-.564E+02 0.641E+02 0.494E+02 0.683E+02 -.781E+02 -.615E+02 -.119E+02 0.139E+02 0.120E+02 0.514E-03 0.112E-01 -.373E-02
0.937E+01 -.682E+02 -.636E+02 -.990E+01 0.820E+02 0.809E+02 0.554E+00 -.136E+02 -.174E+02 -.173E-02 -.833E-02 -.386E-02
0.112E+01 0.391E+02 0.738E+02 -.251E+01 -.524E+02 -.901E+02 0.147E+01 0.132E+02 0.164E+02 -.690E-03 -.399E-02 0.692E-02
-.168E+02 -.457E+02 0.864E+02 0.224E+02 0.575E+02 -.102E+03 -.561E+01 -.120E+02 0.159E+02 -.101E-02 -.984E-02 -.585E-02
0.598E+01 0.483E+02 -.666E+02 -.755E+01 -.607E+02 0.829E+02 0.159E+01 0.126E+02 -.162E+02 -.288E-03 0.686E-02 0.120E-01
0.367E+02 -.279E+02 0.730E+02 -.482E+02 0.344E+02 -.868E+02 0.113E+02 -.655E+01 0.138E+02 -.213E-02 -.372E-02 0.796E-02
0.451E+02 0.136E+01 -.587E+02 -.574E+02 -.128E+01 0.737E+02 0.122E+02 -.675E-01 -.151E+02 -.200E-02 0.199E-02 0.724E-02
-.456E+02 -.467E+02 -.808E+02 0.599E+02 0.566E+02 0.963E+02 -.144E+02 -.998E+01 -.154E+02 -.536E-03 0.102E-02 0.782E-02
-.240E+02 0.229E+02 0.514E+02 0.370E+02 -.330E+02 -.645E+02 -.129E+02 0.102E+02 0.132E+02 -.489E-02 -.170E-04 0.560E-02
-.101E+02 -.586E+02 -.778E+02 0.145E+02 0.697E+02 0.930E+02 -.453E+01 -.112E+02 -.151E+02 -.440E-02 0.103E-02 0.453E-02
0.212E+02 -.359E+02 0.451E+02 -.221E+02 0.458E+02 -.582E+02 0.948E+00 -.991E+01 0.131E+02 -.249E-02 0.290E-02 0.529E-02
-.100E+02 0.100E+03 -.737E+02 0.116E+02 -.116E+03 0.900E+02 -.167E+01 0.154E+02 -.164E+02 -.360E-02 -.939E-02 -.133E-01
0.363E+02 0.508E+02 0.268E+02 -.462E+02 -.570E+02 -.389E+02 0.988E+01 0.625E+01 0.121E+02 -.585E-03 -.356E-02 -.468E-02
0.271E+02 -.256E+02 -.641E+02 -.326E+02 0.394E+02 0.763E+02 0.541E+01 -.137E+02 -.122E+02 -.213E-02 -.511E-02 -.646E-02
-.495E+02 -.114E+02 -.388E+02 0.637E+02 0.671E+01 0.556E+02 -.142E+02 0.474E+01 -.169E+02 -.681E-03 -.102E-01 -.643E-02
-.971E+01 -.421E+02 0.867E+02 0.191E+02 0.442E+02 -.999E+02 -.927E+01 -.207E+01 0.132E+02 0.148E-04 -.758E-02 -.569E-02
0.266E+01 -.261E+02 -.456E+02 -.415E+01 0.375E+02 0.581E+02 0.164E+01 -.112E+02 -.126E+02 -.996E-03 0.637E-02 0.263E-02
-.277E+02 0.253E+02 0.827E+02 0.366E+02 -.332E+02 -.983E+02 -.891E+01 0.785E+01 0.155E+02 -.425E-02 0.559E-02 0.793E-02
0.248E+02 -.489E+02 0.554E+02 -.312E+02 0.625E+02 -.724E+02 0.643E+01 -.137E+02 0.171E+02 -.125E-03 0.110E-01 0.371E-02
0.274E+02 0.438E+02 -.361E+02 -.310E+02 -.554E+02 0.499E+02 0.355E+01 0.116E+02 -.139E+02 -.347E-02 -.379E-02 -.175E-02
0.739E+02 -.307E+02 0.695E+02 -.885E+02 0.395E+02 -.844E+02 0.147E+02 -.890E+01 0.150E+02 -.430E-02 0.681E-02 0.441E-02
-.371E+02 -.615E+00 -.859E+02 0.505E+02 0.325E+01 0.104E+03 -.133E+02 -.259E+01 -.182E+02 -.596E-03 -.326E-03 0.163E-02
-.197E+02 0.268E+02 0.709E+02 0.335E+02 -.293E+02 -.913E+02 -.139E+02 0.254E+01 0.205E+02 -.147E-02 0.277E-02 0.613E-02
0.617E+02 -.967E+01 -.398E+02 -.733E+02 0.198E+02 0.483E+02 0.117E+02 -.100E+02 -.854E+01 -.300E-02 -.210E-02 -.123E-02
-.263E+02 0.540E+02 0.638E+02 0.310E+02 -.665E+02 -.802E+02 -.476E+01 0.126E+02 0.164E+02 -.254E-02 0.631E-03 -.984E-02
0.839E+01 -.416E+02 0.642E+02 -.736E+01 0.554E+02 -.792E+02 -.111E+01 -.137E+02 0.151E+02 -.414E-02 -.378E-02 -.307E-02
0.272E+02 0.426E+02 -.759E+02 -.346E+02 -.545E+02 0.925E+02 0.739E+01 0.118E+02 -.166E+02 -.178E-02 0.938E-02 -.176E-03
0.411E+02 -.159E+02 0.641E+02 -.541E+02 0.220E+02 -.789E+02 0.129E+02 -.620E+01 0.148E+02 0.919E-04 0.801E-03 -.305E-02
0.516E+02 0.461E+02 -.616E+02 -.644E+02 -.559E+02 0.757E+02 0.130E+02 0.976E+01 -.141E+02 -.312E-02 0.160E-02 -.458E-02
-.510E+02 -.199E+02 -.792E+02 0.641E+02 0.282E+02 0.946E+02 -.130E+02 -.836E+01 -.154E+02 -.479E-02 0.535E-02 -.243E-02
-.424E+02 0.475E+02 0.747E+02 0.570E+02 -.546E+02 -.925E+02 -.146E+02 0.708E+01 0.178E+02 -.479E-03 0.512E-03 -.812E-02
-.360E+02 -.196E+02 -.948E+02 0.447E+02 0.295E+02 0.113E+03 -.879E+01 -.988E+01 -.184E+02 -.120E-02 0.367E-02 0.476E-03
-.541E+01 0.474E+02 0.695E+02 0.700E+01 -.582E+02 -.847E+02 -.166E+01 0.109E+02 0.151E+02 -.305E-03 -.200E-02 -.445E-02
0.122E+02 -.314E+02 0.653E+02 -.132E+02 0.421E+02 -.793E+02 0.949E+00 -.107E+02 0.141E+02 -.210E-02 -.123E-02 -.325E-02
0.717E+01 0.409E+02 -.769E+02 -.104E+02 -.524E+02 0.942E+02 0.326E+01 0.115E+02 -.174E+02 0.104E-02 -.243E-02 0.337E-03
0.303E+02 -.480E+02 0.507E+02 -.428E+02 0.602E+02 -.631E+02 0.125E+02 -.121E+02 0.124E+02 0.235E-02 -.624E-02 -.578E-02
0.478E+02 0.317E+02 -.711E+02 -.625E+02 -.390E+02 0.868E+02 0.146E+02 0.737E+01 -.157E+02 -.315E-02 -.406E-02 -.366E-02
-.467E+02 -.189E+02 -.765E+02 0.618E+02 0.236E+02 0.940E+02 -.151E+02 -.472E+01 -.174E+02 -.346E-02 -.819E-03 0.420E-03
-.722E+01 0.373E+02 0.702E+02 0.197E+02 -.455E+02 -.857E+02 -.126E+02 0.818E+01 0.155E+02 -.457E-02 -.168E-02 -.631E-03
0.139E+02 -.432E+02 -.711E+02 -.141E+02 0.563E+02 0.884E+02 0.272E+00 -.130E+02 -.174E+02 -.403E-02 0.864E-03 -.116E-02
-.218E+02 0.375E+02 0.787E+02 0.252E+02 -.516E+02 -.967E+02 -.333E+01 0.141E+02 0.180E+02 -.866E-05 0.604E-02 0.251E-02
0.155E+02 -.509E+02 0.684E+02 -.182E+02 0.625E+02 -.851E+02 0.268E+01 -.115E+02 0.167E+02 -.527E-02 0.129E-02 0.321E-02
-.173E+02 0.662E+01 -.566E+02 0.214E+02 -.195E+02 0.743E+02 -.405E+01 0.129E+02 -.178E+02 0.924E-03 -.137E-02 -.701E-03
0.302E+02 -.477E+02 0.468E+02 -.413E+02 0.549E+02 -.588E+02 0.111E+02 -.717E+01 0.119E+02 0.123E-02 0.333E-02 0.388E-02
0.401E+02 0.635E+01 -.661E+02 -.523E+02 -.124E+02 0.808E+02 0.123E+02 0.612E+01 -.147E+02 -.252E-02 0.285E-02 0.311E-02
-.300E+02 -.344E+02 -.546E+02 0.431E+02 0.457E+02 0.663E+02 -.131E+02 -.113E+02 -.118E+02 -.140E-03 0.527E-02 0.710E-03
-.102E+01 0.423E+02 0.487E+02 0.114E+02 -.527E+02 -.600E+02 -.104E+02 0.103E+02 0.112E+02 -.222E-02 0.641E-02 -.370E-03
-.195E+02 -.533E+02 -.607E+02 0.210E+02 0.641E+02 0.759E+02 -.152E+01 -.109E+02 -.152E+02 0.267E-02 -.118E-01 -.258E-02
-.662E+02 0.381E+02 0.423E+02 0.757E+02 -.494E+02 -.562E+02 -.946E+01 0.112E+02 0.140E+02 0.228E-02 -.823E-02 0.127E-01
-.474E+01 -.517E+02 0.870E+02 0.449E+01 0.644E+02 -.104E+03 0.144E+00 -.129E+02 0.167E+02 0.953E-03 -.158E-01 -.507E-02
-.817E+01 0.548E+02 -.714E+02 0.282E+01 -.669E+02 0.874E+02 0.547E+01 0.121E+02 -.159E+02 0.251E-02 -.150E-03 0.177E-01
0.321E+02 -.322E+02 0.630E+02 -.441E+02 0.402E+02 -.762E+02 0.120E+02 -.806E+01 0.132E+02 -.206E-03 -.849E-02 0.133E-01
0.285E+02 0.417E+02 -.478E+02 -.401E+02 -.517E+02 0.607E+02 0.116E+02 0.100E+02 -.129E+02 0.310E-02 -.659E-02 0.119E-01
-.102E+03 -.457E+02 -.708E+02 0.119E+03 0.568E+02 0.851E+02 -.162E+02 -.111E+02 -.143E+02 0.625E-02 0.964E-05 0.530E-02
-.482E+02 0.150E+02 0.599E+02 0.618E+02 -.207E+02 -.751E+02 -.136E+02 0.574E+01 0.153E+02 0.616E-02 0.970E-03 0.671E-02
-.106E+02 -.498E+02 -.770E+02 0.115E+02 0.612E+02 0.914E+02 -.916E+00 -.114E+02 -.144E+02 0.395E-02 0.228E-02 0.391E-02
-.132E+02 -.294E+02 0.453E+02 0.140E+02 0.406E+02 -.592E+02 -.840E+00 -.111E+02 0.139E+02 0.476E-02 0.191E-02 0.390E-02
-.220E+02 0.899E+02 -.688E+02 0.246E+02 -.104E+03 0.848E+02 -.258E+01 0.142E+02 -.161E+02 0.113E-02 -.933E-02 -.166E-01
0.309E+02 0.188E+02 0.417E+02 -.426E+02 -.179E+02 -.547E+02 0.117E+02 -.932E+00 0.131E+02 0.300E-02 -.280E-02 -.885E-02
0.175E+02 -.116E+02 -.822E+02 -.263E+02 0.213E+02 0.976E+02 0.873E+01 -.977E+01 -.155E+02 0.184E-02 -.522E-02 -.106E-01
-.632E+02 -.267E+02 -.573E+02 0.769E+02 0.258E+02 0.755E+02 -.136E+02 0.934E+00 -.183E+02 0.147E-02 -.146E-01 -.587E-02
-.333E+02 -.345E+02 0.104E+03 0.445E+02 0.352E+02 -.120E+03 -.113E+02 -.654E+00 0.164E+02 0.865E-05 -.989E-02 -.591E-02
-.247E+02 -.335E+02 -.552E+02 0.289E+02 0.446E+02 0.705E+02 -.422E+01 -.111E+02 -.154E+02 -.315E-02 0.231E-02 0.536E-02
-.268E+01 0.515E+02 0.751E+02 -.210E+01 -.649E+02 -.906E+02 0.484E+01 0.133E+02 0.157E+02 0.968E-03 0.246E-02 0.158E-01
0.637E+01 -.317E+02 0.618E+02 -.987E+01 0.422E+02 -.760E+02 0.353E+01 -.104E+02 0.143E+02 -.414E-02 0.169E-01 0.344E-02
-.345E+02 0.368E+02 -.530E+02 0.389E+02 -.490E+02 0.668E+02 -.451E+01 0.122E+02 -.139E+02 0.180E-02 0.609E-03 0.562E-02
0.360E+02 -.118E+02 0.788E+02 -.491E+02 0.143E+02 -.949E+02 0.131E+02 -.250E+01 0.162E+02 -.713E-03 0.126E-01 0.670E-02
0.352E+02 0.663E+01 -.598E+02 -.490E+02 -.951E+01 0.764E+02 0.139E+02 0.297E+01 -.166E+02 -.307E-02 0.645E-02 0.528E-02
-.674E+02 0.462E+01 -.840E+02 0.832E+02 -.232E+01 0.101E+03 -.158E+02 -.230E+01 -.172E+02 0.474E-02 -.244E-02 0.488E-02
-.502E+02 0.317E+02 0.716E+02 0.651E+02 -.381E+02 -.887E+02 -.149E+02 0.640E+01 0.171E+02 0.663E-03 0.144E-02 0.580E-02
0.221E+02 -.282E+02 -.716E+02 -.307E+02 0.413E+02 0.862E+02 0.857E+01 -.131E+02 -.145E+02 0.168E-02 -.454E-02 -.424E-02
-.220E+02 0.504E+02 0.628E+02 0.242E+02 -.616E+02 -.790E+02 -.218E+01 0.112E+02 0.162E+02 0.239E-02 0.282E-02 -.157E-01
-.152E+02 -.424E+02 0.696E+02 0.165E+02 0.565E+02 -.860E+02 -.131E+01 -.140E+02 0.165E+02 0.221E-02 -.500E-02 -.182E-02
0.319E+02 0.320E+02 -.991E+02 -.417E+02 -.423E+02 0.118E+03 0.973E+01 0.102E+02 -.186E+02 0.267E-02 0.129E-01 -.498E-02
0.173E+02 -.463E+02 0.405E+02 -.267E+02 0.605E+02 -.497E+02 0.936E+01 -.142E+02 0.913E+01 0.510E-02 0.208E-02 -.650E-02
0.266E+02 0.366E+02 -.669E+02 -.389E+02 -.446E+02 0.804E+02 0.123E+02 0.794E+01 -.135E+02 0.466E-02 0.285E-02 -.604E-02
-.539E+02 -.141E+02 -.652E+02 0.663E+02 0.206E+02 0.795E+02 -.123E+02 -.657E+01 -.144E+02 -.398E-03 0.616E-02 -.857E-02
-.474E+02 0.387E+02 0.570E+02 0.597E+02 -.448E+02 -.711E+02 -.124E+02 0.604E+01 0.141E+02 -.295E-02 0.125E-02 -.911E-02
-.592E+02 -.350E+02 -.421E+02 0.686E+02 0.457E+02 0.559E+02 -.946E+01 -.106E+02 -.138E+02 -.110E-02 0.106E-01 -.897E-03
-.207E+02 0.323E+02 0.568E+02 0.212E+02 -.415E+02 -.694E+02 -.587E+00 0.917E+01 0.126E+02 0.307E-02 0.433E-02 -.177E-02
0.424E+02 -.194E+02 0.642E+02 -.592E+02 0.249E+02 -.796E+02 0.168E+02 -.555E+01 0.154E+02 0.377E-02 -.124E-02 -.267E-02
0.416E+02 0.106E+02 -.651E+02 -.583E+02 -.138E+02 0.798E+02 0.167E+02 0.334E+01 -.147E+02 0.594E-02 -.952E-04 0.207E-02
0.217E+02 -.364E+02 0.402E+02 -.304E+02 0.459E+02 -.498E+02 0.884E+01 -.938E+01 0.951E+01 0.108E-02 -.347E-02 -.178E-02
0.111E+02 0.481E+02 -.359E+02 -.197E+02 -.613E+02 0.430E+02 0.854E+01 0.132E+02 -.716E+01 0.295E-02 -.143E-02 -.360E-02
-.645E+02 -.313E+01 -.759E+02 0.786E+02 0.256E+01 0.938E+02 -.141E+02 0.572E+00 -.179E+02 0.503E-02 0.207E-02 0.188E-02
-.507E+02 0.171E+02 0.787E+02 0.651E+02 -.218E+02 -.951E+02 -.143E+02 0.465E+01 0.166E+02 0.179E-02 -.982E-03 -.170E-03
-.171E+01 -.526E+02 -.800E+02 -.821E+00 0.664E+02 0.973E+02 0.253E+01 -.138E+02 -.173E+02 0.385E-02 0.813E-03 0.116E-02
-.390E+02 0.609E+02 0.699E+02 0.478E+02 -.770E+02 -.882E+02 -.880E+01 0.160E+02 0.184E+02 0.315E-02 0.340E-02 0.535E-03
-.566E+01 -.609E+02 0.666E+02 0.409E+01 0.735E+02 -.844E+02 0.159E+01 -.125E+02 0.178E+02 0.365E-02 0.386E-02 0.392E-02
-.380E+01 0.152E+02 -.673E+02 0.391E+01 -.286E+02 0.855E+02 -.194E+00 0.135E+02 -.182E+02 0.198E-02 -.399E-02 -.253E-02
0.287E+02 -.104E+03 0.467E+02 -.379E+02 0.125E+03 -.540E+02 0.913E+01 -.212E+02 0.725E+01 0.238E-02 0.872E-03 -.797E-03
0.323E+02 0.185E+02 -.469E+02 -.422E+02 -.253E+02 0.570E+02 0.980E+01 0.684E+01 -.101E+02 0.303E-02 0.247E-02 0.299E-02
-.885E+02 0.552E+02 0.553E+02 0.105E+03 -.683E+02 -.684E+02 -.161E+02 0.133E+02 0.132E+02 0.228E-02 0.987E-02 0.225E-02
-.552E+01 -.280E+01 0.702E+01 0.385E+01 0.578E+01 -.556E+01 0.167E+01 -.304E+01 -.160E+01 -.269E-03 0.438E-04 0.408E-02
-.352E+01 -.610E+01 0.115E+02 0.693E+01 0.774E+01 -.104E+02 -.355E+01 -.172E+01 -.127E+01 -.104E-02 -.305E-02 -.421E-02
0.929E+01 0.627E+01 -.182E+02 -.111E+02 -.906E+01 0.167E+02 0.177E+01 0.274E+01 0.149E+01 -.271E-02 -.773E-03 0.312E-02
0.230E+01 0.745E+01 -.152E+02 -.384E+01 -.110E+02 0.142E+02 0.173E+01 0.366E+01 0.117E+01 -.244E-02 0.171E-04 0.810E-03
0.978E+00 0.894E+01 -.164E+02 -.137E+01 -.129E+02 0.159E+02 0.466E+00 0.393E+01 0.565E+00 -.848E-03 0.299E-02 -.165E-02
0.155E+01 0.463E+00 0.159E+02 0.199E+01 0.113E+01 -.149E+02 -.370E+01 -.172E+01 -.125E+01 -.692E-03 -.239E-02 -.258E-02
0.402E+01 -.303E+01 -.868E+01 -.282E+01 0.592E+01 0.751E+01 -.125E+01 -.292E+01 0.127E+01 -.447E-04 0.377E-02 0.294E-02
-.528E+01 -.982E+01 0.142E+02 0.819E+01 0.117E+02 -.130E+02 -.294E+01 -.187E+01 -.126E+01 0.105E-02 -.386E-02 -.458E-02
-.110E+02 -.947E-01 -.173E+02 0.103E+02 -.243E+01 0.165E+02 0.107E+01 0.268E+01 0.123E+01 0.120E-02 0.326E-02 -.643E-03
0.348E+01 0.396E+02 -.464E+01 -.375E+01 -.449E+02 0.614E+01 0.359E+00 0.519E+01 -.142E+01 0.196E-03 0.499E-03 0.672E-03
0.456E+02 -.310E+01 -.485E+01 -.507E+02 0.311E+01 0.610E+01 0.512E+01 -.106E+00 -.126E+01 0.965E-04 -.104E-02 -.150E-02
0.291E+01 -.440E+02 -.596E+00 -.265E+01 0.492E+02 -.405E+00 -.202E+00 -.524E+01 0.981E+00 -.563E-03 -.700E-03 0.893E-03
0.616E+01 -.399E+02 0.557E+01 -.649E+01 0.448E+02 -.720E+01 0.362E+00 -.498E+01 0.173E+01 -.600E-03 -.107E-04 0.484E-03
0.165E+02 -.362E+02 0.127E+02 -.177E+02 0.410E+02 -.150E+02 0.124E+01 -.468E+01 0.230E+01 -.176E-03 0.729E-04 -.387E-03
0.454E+02 -.445E+01 -.460E+01 -.504E+02 0.457E+01 0.616E+01 0.503E+01 -.207E+00 -.157E+01 0.121E-05 -.730E-03 -.103E-02
-.410E+01 0.412E+02 0.743E+01 0.437E+01 -.463E+02 -.889E+01 -.321E+00 0.514E+01 0.150E+01 -.190E-04 0.205E-02 0.169E-02
0.454E+02 -.427E+00 -.109E+01 -.506E+02 0.179E+00 0.207E+01 0.523E+01 0.198E+00 -.969E+00 0.216E-03 -.108E-02 -.118E-02
0.113E+02 -.359E+02 0.576E+01 -.120E+02 0.409E+02 -.766E+01 0.719E+00 -.507E+01 0.188E+01 0.369E-03 -.978E-04 -.828E-04
-.181E+02 -.287E+01 0.372E+02 0.211E+02 0.281E+01 -.417E+02 -.293E+01 0.360E-01 0.450E+01 -.448E-03 -.531E-03 0.135E-02
-.206E+01 0.126E+02 0.353E+02 0.221E+01 -.155E+02 -.397E+02 -.343E-01 0.293E+01 0.450E+01 -.452E-03 -.365E-03 -.663E-03
-.117E+02 0.667E+01 -.385E+02 0.145E+02 -.732E+01 0.430E+02 -.286E+01 0.545E+00 -.452E+01 -.949E-03 -.356E-03 -.395E-03
-.159E+02 -.190E+01 -.362E+02 0.189E+02 0.230E+01 0.403E+02 -.309E+01 -.490E+00 -.426E+01 -.856E-03 0.103E-03 0.235E-03
-.177E+02 -.111E+02 -.343E+02 0.210E+02 0.127E+02 0.384E+02 -.320E+01 -.165E+01 -.403E+01 -.225E-03 0.365E-03 -.408E-03
0.121E+01 0.158E+02 0.359E+02 -.139E+01 -.187E+02 -.402E+02 0.270E+00 0.290E+01 0.445E+01 -.598E-04 -.606E-04 -.264E-05
0.171E+02 -.217E+01 -.352E+02 -.202E+02 0.190E+01 0.398E+02 0.306E+01 0.354E+00 -.452E+01 0.158E-03 0.532E-03 0.518E-03
-.446E+01 0.118E+02 0.389E+02 0.519E+01 -.147E+02 -.434E+02 -.606E+00 0.299E+01 0.451E+01 0.518E-03 -.556E-03 -.827E-03
-.176E+02 -.463E+01 -.368E+02 0.204E+02 0.541E+01 0.408E+02 -.305E+01 -.884E+00 -.419E+01 -.119E-04 0.709E-03 -.534E-03
-----------------------------------------------------------------------------------------------
0.176E+00 0.142E+02 -.623E+01 0.174E-11 -.291E-12 -.114E-12 -.178E+00 -.142E+02 0.623E+01 0.445E-02 0.471E-03 0.165E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43808 1.30085 0.06855 -0.038287 0.149547 0.158023
4.06836 1.02456 5.48744 -0.004843 -0.060666 -0.085065
1.11619 3.85337 1.83715 -0.015377 0.025280 0.004982
3.60065 3.48555 3.64070 -0.084499 0.058594 -0.062634
1.64392 1.31065 7.39397 0.044360 -0.075938 -0.022100
3.90382 0.81287 12.97661 -0.065010 -0.144603 -0.148681
0.98250 3.90051 9.11973 -0.072296 -0.136680 0.121223
3.40767 3.48132 11.01679 0.020858 0.000313 0.125955
1.59223 6.34281 -0.03081 0.023332 -0.081012 0.122471
4.07284 6.04573 5.36422 0.069722 0.179097 -0.067275
0.97682 8.74192 1.87727 -0.149466 -0.248126 0.132183
3.45787 8.44630 3.57663 -0.121501 -0.031352 -0.033883
1.37173 6.43971 7.24775 -0.029292 0.070131 0.071135
4.01016 5.87819 12.82814 -0.136298 0.050089 0.066338
0.88437 8.77410 9.22908 0.009815 0.008244 -0.003140
3.42164 8.30681 11.00275 0.085235 -0.087327 -0.276963
1.37088 11.22685 0.08071 0.052355 0.025579 0.006765
4.08339 10.88231 5.45483 -0.003240 0.018555 -0.045141
0.78890 13.65016 1.97908 -0.026344 0.061233 0.048364
3.41770 13.28135 3.63072 -0.142421 -0.088421 0.053591
1.42858 11.30288 7.43266 -0.127269 0.058776 -0.197767
4.02359 10.76437 12.82568 -0.079090 0.118708 0.042785
1.14531 13.72212 9.36470 0.093853 -0.019193 -0.255271
3.66329 13.13600 11.03046 -0.065864 0.008539 0.064234
6.40605 1.39553 0.08163 -0.008003 -0.003026 0.014669
8.87850 1.05159 5.53074 -0.136367 0.064160 -0.054990
6.01842 3.95760 1.78022 0.024957 -0.061004 0.066134
8.44405 3.49077 3.68155 0.055460 0.006643 -0.154643
6.48670 1.46704 7.37307 0.016442 0.020905 0.019781
8.75485 0.84849 12.91475 0.175224 0.001501 0.147430
5.87426 4.03172 9.11018 -0.080574 -0.079217 -0.043680
8.27993 3.55450 11.02547 0.032431 0.087425 0.176515
6.41745 6.41799 14.59073 -0.033304 -0.120402 0.201397
8.99450 5.90195 5.54315 -0.112757 -0.118505 -0.066843
5.83666 8.78167 1.73179 -0.002765 0.023638 -0.013778
8.42056 8.33431 3.69729 0.153848 0.045989 -0.122862
6.45054 6.42988 7.18536 -0.068026 0.057146 0.048714
8.93453 5.90967 12.88655 0.103420 0.031561 0.149711
5.90332 8.76856 9.16184 -0.027537 -0.062119 -0.069495
8.32192 8.28161 11.01368 0.074732 -0.004637 -0.156901
6.45201 11.24738 0.02081 0.023680 -0.032870 0.056171
8.88628 10.81351 5.55505 -0.027205 0.015746 -0.068235
5.81673 13.71373 1.88319 0.121187 -0.222421 0.039226
8.17581 13.30682 3.80716 0.030461 -0.029358 0.128776
6.48306 11.22313 7.38168 0.015716 -0.143585 -0.141882
8.81975 10.71443 12.82898 -0.069318 0.073948 0.020953
6.01166 13.70201 9.17960 0.222215 0.021784 -0.079108
8.46104 13.15853 11.03020 0.005162 -0.017915 0.140775
11.21578 1.36924 0.01208 -0.128166 0.198894 0.050918
13.66020 0.91353 5.50818 -0.030826 -0.039998 -0.074410
10.92042 3.85798 1.82472 -0.012127 0.008635 -0.088572
13.36227 3.39195 3.67218 0.080709 0.095305 -0.109009
11.33515 1.53913 7.35443 -0.008908 -0.122081 0.026307
13.67001 0.89239 12.97631 0.011801 0.060438 0.093816
10.79200 4.02261 9.19696 -0.035743 0.034136 -0.031055
13.23866 3.55848 11.03193 0.092335 0.061182 -0.025888
11.39025 6.35474 0.02459 0.027498 -0.165300 -0.024902
13.71693 5.86265 5.50160 -0.060533 0.030719 -0.146327
10.82076 8.83215 1.85331 -0.125774 -0.004263 -0.044150
13.22629 8.32445 3.69531 0.206094 0.060973 -0.130693
11.36563 6.42864 7.36494 -0.009888 -0.007879 0.024867
13.84496 5.95195 12.88364 -0.097649 0.111068 0.207122
10.77851 8.83616 9.20351 -0.027332 0.063954 -0.030443
13.17929 8.43868 11.13677 0.018973 0.013992 -0.143960
11.12071 11.29307 -0.01116 -0.280943 -0.039768 0.003462
13.73700 10.76984 5.57874 0.015313 0.039918 -0.036801
10.49195 13.65364 1.81953 0.046672 0.036366 0.042449
12.94270 13.23169 3.74808 0.080690 -0.105075 0.085956
11.31526 11.25346 7.38920 -0.121576 -0.191555 -0.190345
13.74151 10.89431 12.85402 -0.014669 -0.027792 0.002818
10.91294 13.73761 9.16214 0.173669 -0.001536 0.027118
13.42044 13.27559 11.05798 -0.070052 0.114212 -0.068680
1.06850 0.39892 1.36535 -0.006549 -0.023471 0.003923
3.94903 2.00075 4.19808 0.058172 0.035852 0.080693
1.34450 2.83663 0.58466 0.035671 -0.076573 0.019459
3.80776 4.50710 4.89446 -0.033956 -0.090405 0.042731
4.49441 3.78036 2.31252 -0.014163 0.110181 0.059020
2.06007 3.52833 3.12366 0.080088 -0.015197 0.026087
3.13437 1.48581 6.72990 -0.061413 0.025210 0.085231
1.78913 0.34624 8.72596 -0.132210 -0.072987 -0.021354
1.20136 2.75979 7.98024 -0.022570 -0.050859 0.012702
3.73020 4.34831 12.36039 0.030138 0.034259 -0.031885
4.43490 3.70912 9.77467 0.028373 0.008160 -0.016664
1.95731 3.88973 10.41301 -0.163311 0.016973 -0.093224
2.93186 0.90727 -0.43608 0.026586 -0.015825 -0.005866
0.47915 1.13391 13.48085 -0.083003 -0.026851 -0.095841
1.40230 5.31855 1.21451 0.027355 0.026966 -0.031541
3.85009 6.93128 4.00306 0.015821 -0.090605 0.029960
1.26091 7.79589 0.59505 0.045096 0.092049 -0.012090
3.75206 9.37462 4.89363 -0.074085 0.115123 0.070582
4.26368 8.89313 2.22466 0.091262 0.069826 -0.011585
1.87853 8.44450 3.19972 0.031229 0.043733 -0.030060
0.56198 6.03737 5.88537 -0.016861 0.076457 0.030594
1.19822 5.30640 8.39070 0.019933 0.106124 -0.174065
3.73898 6.80463 11.52307 0.041288 -0.042872 0.030424
0.73311 7.77427 7.95784 0.087050 -0.009182 0.038161
3.60440 9.27232 12.30803 -0.062311 -0.004615 0.021610
4.37521 8.66250 9.71609 -0.037204 0.015028 -0.026891
1.91020 8.31152 10.40896 0.015841 0.030977 -0.044110
3.11878 6.28760 14.13234 0.060147 -0.043063 -0.076317
0.65476 6.06808 13.39778 -0.063225 -0.059670 -0.002014
1.30806 10.23366 1.36371 0.010425 0.197243 -0.092739
3.91717 11.81235 4.10921 -0.057623 -0.058094 0.096404
0.80160 12.63396 0.71366 -0.044110 -0.000277 -0.061113
3.65154 14.27813 4.90662 -0.013287 0.106295 0.056288
4.24479 13.68045 2.29769 -0.023636 -0.035284 -0.157308
1.84433 13.28483 3.17737 0.128750 0.005866 0.004360
0.54004 10.98432 6.09284 0.006308 -0.041200 0.043551
1.38278 10.18143 8.60262 0.057738 -0.028305 0.005546
4.06548 11.61334 11.41023 0.025993 -0.020206 0.020804
0.86920 12.66462 8.16295 0.057641 -0.013716 0.067305
3.96791 13.99825 12.38510 -0.029650 0.137250 0.023689
4.48073 13.66404 9.72522 0.004970 -0.023393 -0.009262
2.08821 13.20060 10.58894 0.251233 -0.064326 0.023451
0.49725 10.70961 13.52896 -0.109049 0.002866 -0.082379
6.09872 0.50297 1.40263 0.026405 0.164064 -0.116069
8.63077 1.96346 4.20130 0.074186 -0.110659 0.061371
6.34650 2.94882 0.54934 -0.014339 -0.103309 0.009021
8.68161 4.40129 5.00459 0.026708 0.160912 0.097748
9.41401 3.82795 2.42521 -0.109758 -0.002582 0.018611
6.94589 3.72709 3.09979 -0.121553 0.013062 -0.055878
8.01243 1.49729 6.83066 -0.063394 0.003158 0.038171
5.57520 0.99572 6.10135 0.038502 0.058884 0.059026
6.35802 0.47490 8.66071 -0.062610 -0.041541 0.064314
6.15803 2.95118 7.92515 -0.031022 -0.018244 0.116844
8.65408 4.39087 12.38445 -0.045775 -0.132156 -0.128905
9.34565 3.65237 9.80000 -0.003725 0.043861 0.014216
6.91390 4.12591 10.34166 -0.069423 -0.016542 0.073008
7.89421 1.01592 -0.43119 0.000218 0.023190 -0.070236
5.38759 1.16627 13.54831 0.170721 0.109777 0.043291
6.19171 5.44332 1.15893 0.145201 0.180747 -0.109266
8.92589 6.88807 4.26633 -0.044910 -0.022909 -0.090396
5.97133 7.90413 0.34805 0.027443 -0.034789 0.106187
8.56509 9.33194 4.98434 -0.043036 0.006875 -0.049352
9.28284 8.81032 2.39131 0.003466 -0.048103 0.013131
8.02791 6.23433 6.82759 0.083291 0.047170 -0.143839
5.66745 6.19063 5.77689 -0.135026 -0.000327 0.015370
5.87390 5.45891 8.34934 0.022855 0.071935 -0.030492
8.74098 6.81053 11.54705 0.005410 0.026590 -0.049109
6.19189 7.92045 7.79248 -0.083457 0.035091 0.066057
8.39214 9.23373 12.33208 -0.005819 -0.024492 -0.032030
9.25131 8.70460 9.74184 -0.076259 -0.066376 0.026458
6.80746 8.28860 10.42192 0.086461 -0.010486 0.033973
7.97338 6.37084 14.12297 -0.010532 -0.033032 -0.017718
5.56381 5.97816 13.28447 0.010107 -0.005609 0.022871
6.36288 10.27132 1.32278 -0.025004 0.080061 -0.039866
8.56958 11.81794 4.31598 -0.059551 0.051892 -0.016362
6.09815 12.73468 0.60211 -0.041057 0.003124 0.020109
8.44424 14.27290 5.09360 -0.008681 -0.037244 -0.063266
9.04130 13.76695 2.52232 0.063154 0.032645 -0.065416
6.64012 13.33105 3.24773 -0.035918 0.070346 -0.030573
8.03285 11.13205 6.90692 -0.070429 -0.060604 0.083082
5.62285 10.84745 6.04169 -0.071050 -0.046055 -0.032123
6.18653 10.30352 8.69799 0.018767 0.112796 -0.107698
8.72490 11.62232 11.47447 0.029442 -0.019575 0.064002
6.17007 12.73748 7.88084 -0.021197 0.141096 0.054599
8.70056 14.02406 12.38816 -0.026057 -0.039354 -0.092156
9.42611 13.62481 9.80694 0.008708 -0.030294 -0.068337
6.93822 13.29431 10.45659 0.091745 0.084218 -0.060097
7.92880 11.25666 14.08187 0.064931 -0.022619 -0.097931
5.50202 10.74923 13.52225 -0.025924 -0.091338 -0.046984
10.89024 0.40311 1.27265 -0.064292 -0.106072 0.031992
13.73915 1.91966 4.22034 0.016425 -0.127971 0.119629
11.05652 2.90524 0.51333 -0.098375 -0.144497 0.021904
13.41438 4.35702 4.98357 0.116795 0.010797 0.030805
14.33120 3.81728 2.43013 -0.053181 -0.052522 0.066523
11.86582 3.38809 3.05085 -0.025714 0.010829 0.056699
12.85807 1.50418 6.80223 0.044094 -0.028058 -0.039500
10.41242 1.15238 6.06056 0.006306 0.035817 0.095756
11.14548 0.53130 8.63021 -0.009041 -0.046087 0.037462
11.08251 3.02845 7.94063 -0.005504 0.117343 0.124539
13.61263 4.42972 12.35881 0.037945 0.010749 -0.064539
14.22263 3.75090 9.74607 -0.048385 -0.040045 0.060344
11.78588 4.02076 10.47092 -0.115473 -0.028736 -0.013938
12.75863 1.10787 -0.41445 0.132144 -0.001307 -0.097532
10.30229 1.13756 13.40088 -0.096331 0.009077 -0.121281
11.25711 5.35334 1.30040 0.003130 0.027228 -0.047155
13.36046 6.80117 4.22129 0.063728 -0.046422 0.166057
11.02464 7.82148 0.59892 0.031142 0.065611 0.091739
13.58389 9.27014 4.97227 -0.088601 0.055473 -0.033761
14.16141 8.60292 2.38182 0.020452 0.019548 0.088558
11.70482 8.51494 3.17515 0.037067 0.094433 0.032445
12.90482 6.20429 6.88649 0.032071 0.005884 -0.020020
10.52216 6.01290 6.04972 -0.035721 -0.004408 0.040188
10.87712 5.53356 8.62012 0.006054 -0.077135 0.060812
13.56571 6.93521 11.61556 0.030012 0.012454 0.046395
11.10404 7.95419 7.86430 -0.018158 0.028032 0.039327
13.21370 9.40595 12.44714 -0.032666 -0.008453 -0.052277
14.17758 8.94817 9.96236 -0.083121 0.028558 -0.028536
11.68926 8.44328 10.48756 0.103439 -0.043538 0.017753
12.90796 6.31354 14.16924 0.126412 -0.039170 -0.068194
10.44622 5.98777 13.47676 -0.067759 0.007029 0.006329
11.19318 10.29342 1.26958 -0.026387 0.039944 0.005525
13.35150 11.78451 4.36986 -0.063343 0.040294 0.000338
10.37479 12.65301 0.54384 0.038112 -0.075934 -0.004735
12.86688 14.30127 4.96607 0.059650 0.055665 0.031439
14.04045 13.66130 2.63564 0.067450 0.054283 -0.041608
11.52686 13.12243 2.96130 -0.020738 0.004296 -0.056589
12.84999 11.00160 6.92601 -0.030039 0.004171 -0.038366
10.43089 10.91870 6.05186 0.118667 0.028826 0.136891
10.99020 10.37169 8.71663 -0.000923 0.042486 -0.035286
13.81082 11.74103 11.42537 0.045473 -0.089347 0.136359
11.07808 12.79220 7.84951 0.033372 0.139340 0.084126
13.52030 14.05925 12.48672 -0.078981 0.079161 -0.017834
14.42747 14.03331 10.02849 -0.126057 -0.058204 -0.003268
11.94689 13.34726 10.36942 -0.019313 0.059249 -0.006876
10.33148 10.67000 13.41956 0.075223 0.094011 0.152122
0.62531 0.49734 6.07339 -0.001313 -0.065464 -0.125376
3.18866 1.75083 11.56142 -0.135422 -0.078745 -0.138833
3.12405 6.75675 6.79439 0.005883 -0.054915 0.068804
3.11030 11.65131 6.82385 0.194447 0.096861 0.213226
2.99419 11.64105 14.09642 0.076304 -0.010661 0.014793
7.98512 1.83506 11.56017 -0.158066 -0.136166 -0.222434
6.72787 7.97384 3.12062 -0.048666 -0.028045 0.104795
12.99842 1.81201 11.52755 -0.027348 0.002642 -0.019967
12.75723 11.79442 14.12730 0.353864 0.158764 0.370886
0.55299 14.16693 6.36893 0.085213 -0.093390 0.079962
2.11498 1.77715 11.83962 0.075535 -0.103347 -0.013016
3.16177 7.84043 6.58067 0.053154 -0.016751 -0.019824
3.02192 12.69018 6.45053 0.033495 -0.022400 0.104943
2.71558 12.59057 13.61033 0.046954 0.052850 -0.014344
6.93259 1.88425 11.90163 0.014355 -0.087404 -0.020590
6.80578 6.91955 2.79910 -0.049297 0.048886 0.040367
11.91321 1.77135 11.74250 0.041675 -0.051391 0.010425
12.58835 12.80951 13.73741 0.040534 -0.082005 -0.020629
1.23238 0.49950 5.15537 0.068867 -0.024075 0.017615
3.20872 1.13635 10.64520 0.119068 0.009317 0.086123
3.71603 6.63716 7.71650 -0.032045 -0.104887 -0.024141
3.76158 11.74088 7.71301 -0.083213 -0.086809 -0.113821
3.65125 11.96277 0.19096 0.054116 -0.056319 0.001371
7.94052 1.22477 10.64033 0.096716 0.036741 0.085196
6.10489 7.92623 4.02100 -0.091350 0.080512 0.039522
13.12512 1.20001 10.62308 0.117225 0.063392 -0.017974
13.40008 11.96159 0.29089 -0.225931 -0.101886 -0.259034
-----------------------------------------------------------------------------------
total drift: 0.002178 -0.019078 -0.005966
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.5940831662 eV
energy without entropy= -1773.8274434788 energy(sigma->0) = -1773.67186994
d Force = 0.1039329E-01[ 0.651E-04, 0.207E-01] d Energy = 0.1022668E-01 0.167E-03
d Force = 0.4398148E+00[ 0.598E+00, 0.282E+00] d Ewald = 0.4398457E+00-0.308E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3605117E-01 (-0.5639215E+01)
number of electron 1151.9999691 magnetization
augmentation part 79.2762407 magnetization
free energy = -0.177355804097E+04 energy without entropy= -0.177378280215E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1076258E+00 (-0.1209023E+00)
number of electron 1151.9999690 magnetization
augmentation part 79.2839974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8131
0.8131
free energy = -0.177366566674E+04 energy without entropy= -0.177388556405E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7317830E-02 (-0.3653902E-02)
number of electron 1151.9999691 magnetization
augmentation part 79.2801996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
0.9978 0.9978
free energy = -0.177365834891E+04 energy without entropy= -0.177387504830E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2696681E-02 (-0.3646941E-02)
number of electron 1151.9999690 magnetization
augmentation part 79.2763371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
2.0960 0.9645 0.4280
free energy = -0.177365565223E+04 energy without entropy= -0.177386845597E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2716338E-02 (-0.1886318E-02)
number of electron 1151.9999691 magnetization
augmentation part 79.2755210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0416
2.1169 0.8608 0.7407 0.4482
free energy = -0.177365293589E+04 energy without entropy= -0.177385931452E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1861303E-04 (-0.3812372E-03)
number of electron 1151.9999691 magnetization
augmentation part 79.2766200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
2.1766 0.7909 0.7909 0.6259 0.4318
free energy = -0.177365295451E+04 energy without entropy= -0.177385754356E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1679330E-03 (-0.7274459E-04)
number of electron 1151.9999691 magnetization
augmentation part 79.2761562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0207
2.2354 1.0419 1.0419 0.4429 0.6811 0.6811
free energy = -0.177365278657E+04 energy without entropy= -0.177385576604E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2054961E-03 (-0.1199993E-04)
number of electron 1151.9999691 magnetization
augmentation part 79.2763505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
2.3980 1.5209 1.1433 0.8102 0.8102 0.4457 0.5454
free energy = -0.177365258108E+04 energy without entropy= -0.177385309639E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2358823E-03 (-0.2564283E-04)
number of electron 1151.9999691 magnetization
augmentation part 79.2764032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.5694 1.4883 1.2815 0.8106 0.8106 0.6807 0.4548 0.4623
free energy = -0.177365234519E+04 energy without entropy= -0.177384876993E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1181032E-03 (-0.3391440E-04)
number of electron 1151.9999691 magnetization
augmentation part 79.2765319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
2.6142 1.6455 1.0749 0.9746 0.9746 0.6595 0.6595 0.4428 0.4789
free energy = -0.177365222709E+04 energy without entropy= -0.177384593263E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 11) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1083054E-03 (-0.7446360E-05)
number of electron 1151.9999691 magnetization
augmentation part 79.2764220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
2.9433 2.1039 1.2818 1.2818 0.9140 0.7424 0.7424 0.6376 0.4468 0.4713
free energy = -0.177365211879E+04 energy without entropy= -0.177384339166E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1474729E-03 (-0.1256394E-04)
number of electron 1151.9999691 magnetization
augmentation part 79.2762052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
4.0481 2.3434 1.3229 1.3229 0.8330 0.8330 0.7516 0.7516 0.4416 0.4869
0.4869
free energy = -0.177365197131E+04 energy without entropy= -0.177383890913E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 13) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9778539E-04 (-0.3024154E-04)
number of electron 1151.9999691 magnetization
augmentation part 79.2763336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
6.7691 2.4651 1.5541 1.0983 1.0983 1.0973 0.7212 0.7212 0.6548 0.4925
0.4462 0.4462
free energy = -0.177365187353E+04 energy without entropy= -0.177383463248E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2543032E-04 (-0.3591335E-04)
number of electron 1151.9999691 magnetization
augmentation part 79.2764542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
7.1175 2.4684 1.4693 1.4693 1.0933 1.0933 0.6751 0.6751 0.7120 0.7120
0.4424 0.4732 0.4732
free energy = -0.177365184810E+04 energy without entropy= -0.177383129193E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 15) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8991046E-05 (-0.1918338E-04)
number of electron 1151.9999691 magnetization
augmentation part 79.2765447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
7.2041 2.4731 1.5080 1.5080 1.0830 1.0830 0.6902 0.6902 0.6045 0.6045
0.4373 0.4580 0.4580 0.2920
free energy = -0.177365185709E+04 energy without entropy= -0.177383065630E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 16) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1208435E-05 (-0.8100070E-06)
number of electron 1151.9999691 magnetization
augmentation part 79.2765447 magnetization
free energy = -0.177365185588E+04 energy without entropy= -0.177383056276E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7730 2 -87.8080 3 -87.6957 4 -87.7138 5 -87.3473
6 -87.4067 7 -87.4555 8 -87.1497 9 -87.6690 10 -87.2830
11 -87.6132 12 -87.6620 13 -87.0506 14 -87.5913 15 -87.5171
16 -87.7021 17 -87.2266 18 -87.4222 19 -87.7548 20 -87.8294
21 -87.2291 22 -87.3444 23 -87.7026 24 -87.7465 25 -87.6892
26 -87.7291 27 -87.7393 28 -87.7370 29 -87.7554 30 -87.3002
31 -87.6000 32 -87.1350 33 -87.6472 34 -87.6026 35 -87.2545
36 -87.1788 37 -87.7112 38 -87.6320 39 -87.7675 40 -87.6599
41 -87.7427 42 -87.6952 43 -87.8135 44 -87.7520 45 -87.7741
46 -87.6169 47 -87.8496 48 -87.7442 49 -87.7015 50 -87.1427
51 -87.6320 52 -87.5673 53 -87.7174 54 -87.3517 55 -87.5175
56 -87.1775 57 -87.6566 58 -87.5474 59 -87.5421 60 -87.6349
61 -87.5900 62 -87.6666 63 -87.6953 64 -87.5986 65 -87.1273
66 -87.6907 67 -87.6348 68 -87.6773 69 -87.6833 70 -87.2807
71 -87.8633 72 -87.7692 73 -73.6231 74 -73.6374 75 -73.5822
76 -73.5514 77 -73.5806 78 -73.5519 79 -73.5146 80 -73.5423
81 -73.4733 82 -73.4860 83 -73.4854 84 -73.2783 85 -73.5864
86 -73.6917 87 -73.5659 88 -73.4178 89 -73.5206 90 -73.6649
91 -73.4985 92 -73.5327 93 -73.3414 94 -73.3053 95 -73.4955
96 -73.2079 97 -73.5612 98 -73.5635 99 -73.4548 100 -73.5564
101 -73.5476 102 -73.5293 103 -73.5357 104 -73.5052 105 -73.7992
106 -73.6396 107 -73.7410 108 -73.5139 109 -73.4425 110 -73.4634
111 -73.4736 112 -73.5796 113 -73.7777 114 -73.7168 115 -73.4418
116 -73.6110 117 -73.6296 118 -73.6223 119 -73.6019 120 -73.5734
121 -73.6384 122 -73.5493 123 -73.6962 124 -73.7235 125 -73.5857
126 -73.4521 127 -73.4148 128 -73.3007 129 -73.4527 130 -73.6699
131 -73.6330 132 -73.3811 133 -73.4537 134 -73.5083 135 -73.4332
136 -73.6738 137 -73.4495 138 -73.5869 139 -73.5191 140 -73.6095
141 -73.5366 142 -73.5449 143 -73.5781 144 -73.5394 145 -73.5069
146 -73.5090 147 -73.6181 148 -73.7262 149 -73.6469 150 -73.5576
151 -73.6862 152 -73.5991 153 -73.5382 154 -73.6520 155 -73.5640
156 -73.7214 157 -73.4456 158 -73.7276 159 -73.7301 160 -73.5572
161 -73.4850 162 -73.6152 163 -73.3686 164 -73.5600 165 -73.4129
166 -73.5249 167 -73.4924 168 -73.4128 169 -73.6119 170 -73.6461
171 -73.5744 172 -73.5340 173 -73.3985 174 -73.3717 175 -73.5342
176 -73.5980 177 -73.5307 178 -73.4473 179 -73.4948 180 -73.5748
181 -73.5834 182 -73.4889 183 -73.5194 184 -73.5226 185 -73.5269
186 -73.5512 187 -73.6057 188 -73.4699 189 -73.4113 190 -73.5347
191 -73.5133 192 -73.5293 193 -73.4309 194 -73.5933 195 -73.3910
196 -73.3584 197 -73.5738 198 -73.6013 199 -73.5337 200 -73.5792
201 -73.5444 202 -73.5533 203 -73.6255 204 -73.5828 205 -73.6855
206 -73.7518 207 -73.4424 208 -50.8775 209 -50.9143 210 -50.8892
211 -50.9301 212 -50.9238 213 -50.8766 214 -50.7809 215 -50.9885
216 -50.7339 217 -35.0471 218 -35.1353 219 -35.0193 220 -35.1678
221 -35.1578 222 -35.1198 223 -34.9636 224 -35.1479 225 -34.9402
226 -35.0660 227 -35.0628 228 -35.0058 229 -35.1444 230 -35.0610
231 -35.0494 232 -35.0282 233 -35.1184 234 -34.8980
E-fermi : 0.2995 XC(G=0): -8.4377 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2235 2.00000
2 -19.0743 2.00000
3 -19.0499 2.00000
4 -19.0168 2.00000
5 -19.0001 2.00000
6 -18.9735 2.00000
7 -18.9513 2.00000
8 -18.9059 2.00000
9 -18.8703 2.00000
10 -18.8537 2.00000
11 -18.8515 2.00000
12 -18.8427 2.00000
13 -18.8102 2.00000
14 -18.8066 2.00000
15 -18.7806 2.00000
16 -18.7379 2.00000
17 -18.7178 2.00000
18 -18.7124 2.00000
19 -18.7025 2.00000
20 -18.6815 2.00000
21 -18.6601 2.00000
22 -18.6393 2.00000
23 -18.6259 2.00000
24 -18.5820 2.00000
25 -18.5791 2.00000
26 -18.5604 2.00000
27 -18.5165 2.00000
28 -18.4780 2.00000
29 -18.4434 2.00000
30 -18.4246 2.00000
31 -18.4128 2.00000
32 -18.3557 2.00000
33 -18.3483 2.00000
34 -18.3226 2.00000
35 -18.3008 2.00000
36 -18.2675 2.00000
37 -18.2419 2.00000
38 -18.2167 2.00000
39 -18.1980 2.00000
40 -18.1339 2.00000
41 -18.1133 2.00000
42 -18.1036 2.00000
43 -18.0447 2.00000
44 -18.0308 2.00000
45 -17.9890 2.00000
46 -17.9710 2.00000
47 -17.9385 2.00000
48 -17.9036 2.00000
49 -17.8907 2.00000
50 -17.8737 2.00000
51 -17.8459 2.00000
52 -17.8406 2.00000
53 -17.7977 2.00000
54 -17.7849 2.00000
55 -17.7754 2.00000
56 -17.7550 2.00000
57 -17.7484 2.00000
58 -17.7317 2.00000
59 -17.7188 2.00000
60 -17.6980 2.00000
61 -17.6825 2.00000
62 -17.6546 2.00000
63 -17.6450 2.00000
64 -17.6251 2.00000
65 -17.6007 2.00000
66 -17.5790 2.00000
67 -17.5446 2.00000
68 -17.4835 2.00000
69 -17.4594 2.00000
70 -17.4503 2.00000
71 -17.4255 2.00000
72 -17.4032 2.00000
73 -17.3996 2.00000
74 -17.3650 2.00000
75 -17.3637 2.00000
76 -17.3581 2.00000
77 -17.3497 2.00000
78 -17.3336 2.00000
79 -17.3276 2.00000
80 -17.3245 2.00000
81 -17.3132 2.00000
82 -17.3068 2.00000
83 -17.3026 2.00000
84 -17.2984 2.00000
85 -17.2947 2.00000
86 -17.2861 2.00000
87 -17.2772 2.00000
88 -17.2740 2.00000
89 -17.2674 2.00000
90 -17.2640 2.00000
91 -17.2607 2.00000
92 -17.2544 2.00000
93 -17.2459 2.00000
94 -17.2418 2.00000
95 -17.2369 2.00000
96 -17.2323 2.00000
97 -17.2288 2.00000
98 -17.2195 2.00000
99 -17.2136 2.00000
100 -17.2113 2.00000
101 -17.2082 2.00000
102 -17.2047 2.00000
103 -17.1987 2.00000
104 -17.1933 2.00000
105 -17.1906 2.00000
106 -17.1854 2.00000
107 -17.1782 2.00000
108 -17.1759 2.00000
109 -17.1701 2.00000
110 -17.1633 2.00000
111 -17.1589 2.00000
112 -17.1486 2.00000
113 -17.1447 2.00000
114 -17.1363 2.00000
115 -17.1327 2.00000
116 -17.1298 2.00000
117 -17.1263 2.00000
118 -17.1222 2.00000
119 -17.1193 2.00000
120 -17.1153 2.00000
121 -17.1140 2.00000
122 -17.1129 2.00000
123 -17.1060 2.00000
124 -17.1048 2.00000
125 -17.1005 2.00000
126 -17.0902 2.00000
127 -17.0846 2.00000
128 -17.0769 2.00000
129 -17.0636 2.00000
130 -17.0594 2.00000
131 -17.0530 2.00000
132 -17.0333 2.00000
133 -17.0087 2.00000
134 -16.9299 2.00000
135 -16.8926 2.00000
136 -10.4660 2.00000
137 -10.4570 2.00000
138 -10.4295 2.00000
139 -10.3997 2.00000
140 -10.3586 2.00000
141 -10.3237 2.00000
142 -10.3200 2.00000
143 -10.2663 2.00000
144 -10.2411 2.00000
145 -9.1957 2.00000
146 -8.7565 2.00000
147 -8.7219 2.00000
148 -8.6912 2.00000
149 -8.6556 2.00000
150 -8.5704 2.00000
151 -8.5179 2.00000
152 -8.4117 2.00000
153 -8.3812 2.00000
154 -8.3341 2.00000
155 -8.3264 2.00000
156 -8.3004 2.00000
157 -8.2818 2.00000
158 -8.2143 2.00000
159 -8.1726 2.00000
160 -8.1485 2.00000
161 -8.1398 2.00000
162 -8.0897 2.00000
163 -8.0489 2.00000
164 -7.9588 2.00000
165 -7.9140 2.00000
166 -7.8703 2.00000
167 -7.8556 2.00000
168 -7.8469 2.00000
169 -7.8196 2.00000
170 -7.7282 2.00000
171 -7.7049 2.00000
172 -7.6512 2.00000
173 -7.5912 2.00000
174 -7.5356 2.00000
175 -7.4699 2.00000
176 -7.2670 2.00000
177 -7.2276 2.00000
178 -7.2072 2.00000
179 -7.1832 2.00000
180 -7.1369 2.00000
181 -7.1086 2.00000
182 -7.0795 2.00000
183 -7.0407 2.00000
184 -6.9488 2.00000
185 -6.9257 2.00000
186 -6.6741 2.00000
187 -6.6128 2.00000
188 -6.5975 2.00000
189 -6.5397 2.00000
190 -6.4950 2.00000
191 -6.4708 2.00000
192 -6.4544 2.00000
193 -6.4393 2.00000
194 -6.4145 2.00000
195 -6.3959 2.00000
196 -6.3683 2.00000
197 -6.2815 2.00000
198 -6.2620 2.00000
199 -6.2336 2.00000
200 -6.2047 2.00000
201 -6.1647 2.00000
202 -6.0946 2.00000
203 -6.0790 2.00000
204 -6.0514 2.00000
205 -6.0433 2.00000
206 -6.0142 2.00000
207 -5.9710 2.00000
208 -5.9308 2.00000
209 -5.9111 2.00000
210 -5.8887 2.00000
211 -5.7939 2.00000
212 -5.7597 2.00000
213 -5.7061 2.00000
214 -5.7030 2.00000
215 -5.6667 2.00000
216 -5.6002 2.00000
217 -5.4880 2.00000
218 -5.4638 2.00000
219 -5.4330 2.00000
220 -5.3926 2.00000
221 -5.3770 2.00000
222 -5.3589 2.00000
223 -5.3499 2.00000
224 -5.3431 2.00000
225 -5.3323 2.00000
226 -5.3174 2.00000
227 -5.2982 2.00000
228 -5.2793 2.00000
229 -5.2701 2.00000
230 -5.2582 2.00000
231 -5.2455 2.00000
232 -5.2350 2.00000
233 -5.2262 2.00000
234 -5.2186 2.00000
235 -5.2027 2.00000
236 -5.2001 2.00000
237 -5.1926 2.00000
238 -5.1869 2.00000
239 -5.1748 2.00000
240 -5.1533 2.00000
241 -5.1392 2.00000
242 -5.1322 2.00000
243 -5.1278 2.00000
244 -5.1194 2.00000
245 -5.1078 2.00000
246 -5.0987 2.00000
247 -5.0956 2.00000
248 -5.0860 2.00000
249 -5.0821 2.00000
250 -5.0777 2.00000
251 -5.0651 2.00000
252 -5.0543 2.00000
253 -5.0491 2.00000
254 -5.0414 2.00000
255 -5.0354 2.00000
256 -5.0273 2.00000
257 -5.0135 2.00000
258 -5.0025 2.00000
259 -4.9964 2.00000
260 -4.9862 2.00000
261 -4.9811 2.00000
262 -4.9669 2.00000
263 -4.9596 2.00000
264 -4.9464 2.00000
265 -4.9427 2.00000
266 -4.9322 2.00000
267 -4.9245 2.00000
268 -4.9147 2.00000
269 -4.8957 2.00000
270 -4.8875 2.00000
271 -4.8798 2.00000
272 -4.8725 2.00000
273 -4.8629 2.00000
274 -4.8387 2.00000
275 -4.8287 2.00000
276 -4.7993 2.00000
277 -4.7847 2.00000
278 -4.7538 2.00000
279 -4.7213 2.00000
280 -3.7288 2.00000
281 -3.6583 2.00000
282 -3.6089 2.00000
283 -3.5936 2.00000
284 -3.5673 2.00000
285 -3.5226 2.00000
286 -3.5034 2.00000
287 -3.4730 2.00000
288 -3.4433 2.00000
289 -3.4350 2.00000
290 -3.3782 2.00000
291 -3.3592 2.00000
292 -3.3373 2.00000
293 -3.3236 2.00000
294 -3.3055 2.00000
295 -3.2631 2.00000
296 -3.2599 2.00000
297 -3.1996 2.00000
298 -3.0496 2.00000
299 -3.0406 2.00000
300 -3.0338 2.00000
301 -2.9982 2.00000
302 -2.9898 2.00000
303 -2.9833 2.00000
304 -2.9770 2.00000
305 -2.9368 2.00000
306 -2.9348 2.00000
307 -2.9289 2.00000
308 -2.9168 2.00000
309 -2.9102 2.00000
310 -2.9043 2.00000
311 -2.9002 2.00000
312 -2.8837 2.00000
313 -2.8742 2.00000
314 -2.8670 2.00000
315 -2.8503 2.00000
316 -2.8415 2.00000
317 -2.8182 2.00000
318 -2.8096 2.00000
319 -2.7917 2.00000
320 -2.7852 2.00000
321 -2.7596 2.00000
322 -2.7431 2.00000
323 -2.7353 2.00000
324 -2.7318 2.00000
325 -2.7016 2.00000
326 -2.6955 2.00000
327 -2.6826 2.00000
328 -2.6546 2.00000
329 -2.6498 2.00000
330 -2.6275 2.00000
331 -2.6205 2.00000
332 -2.6046 2.00000
333 -2.6011 2.00000
334 -2.5901 2.00000
335 -2.5744 2.00000
336 -2.5632 2.00000
337 -2.5516 2.00000
338 -2.5355 2.00000
339 -2.5121 2.00000
340 -2.5099 2.00000
341 -2.5037 2.00000
342 -2.4961 2.00000
343 -2.4830 2.00000
344 -2.4739 2.00000
345 -2.4633 2.00000
346 -2.4567 2.00000
347 -2.4385 2.00000
348 -2.4350 2.00000
349 -2.4269 2.00000
350 -2.4064 2.00000
351 -2.3972 2.00000
352 -2.3889 2.00000
353 -2.3833 2.00000
354 -2.3721 2.00000
355 -2.3590 2.00000
356 -2.3408 2.00000
357 -2.3363 2.00000
358 -2.3224 2.00000
359 -2.3190 2.00000
360 -2.3100 2.00000
361 -2.2929 2.00000
362 -2.2885 2.00000
363 -2.2704 2.00000
364 -2.2529 2.00000
365 -2.2416 2.00000
366 -2.2310 2.00000
367 -2.2169 2.00000
368 -2.1982 2.00000
369 -2.1754 2.00000
370 -2.1573 2.00000
371 -2.1467 2.00000
372 -2.1400 2.00000
373 -2.1324 2.00000
374 -2.1141 2.00000
375 -2.1091 2.00000
376 -2.1010 2.00000
377 -2.0946 2.00000
378 -2.0864 2.00000
379 -2.0755 2.00000
380 -2.0681 2.00000
381 -2.0526 2.00000
382 -2.0428 2.00000
383 -2.0377 2.00000
384 -2.0286 2.00000
385 -2.0131 2.00000
386 -2.0081 2.00000
387 -1.9973 2.00000
388 -1.9902 2.00000
389 -1.9837 2.00000
390 -1.9771 2.00000
391 -1.9517 2.00000
392 -1.9424 2.00000
393 -1.9401 2.00000
394 -1.9305 2.00000
395 -1.9107 2.00000
396 -1.8999 2.00000
397 -1.8906 2.00000
398 -1.8836 2.00000
399 -1.8597 2.00000
400 -1.8566 2.00000
401 -1.8545 2.00000
402 -1.8471 2.00000
403 -1.8375 2.00000
404 -1.8313 2.00000
405 -1.8213 2.00000
406 -1.8169 2.00000
407 -1.8048 2.00000
408 -1.8011 2.00000
409 -1.7809 2.00000
410 -1.7717 2.00000
411 -1.7690 2.00000
412 -1.7654 2.00000
413 -1.7488 2.00000
414 -1.7368 2.00000
415 -1.7262 2.00000
416 -1.7088 2.00000
417 -1.7002 2.00000
418 -1.6893 2.00000
419 -1.6867 2.00000
420 -1.6798 2.00000
421 -1.6728 2.00000
422 -1.6626 2.00000
423 -1.6492 2.00000
424 -1.6390 2.00000
425 -1.6326 2.00000
426 -1.6242 2.00000
427 -1.6113 2.00000
428 -1.6012 2.00000
429 -1.5978 2.00000
430 -1.5878 2.00000
431 -1.5712 2.00000
432 -1.5703 2.00000
433 -1.5677 2.00000
434 -1.5560 2.00000
435 -1.5511 2.00000
436 -1.5301 2.00000
437 -1.5215 2.00000
438 -1.5062 2.00000
439 -1.4965 2.00000
440 -1.4764 2.00000
441 -1.4619 2.00000
442 -1.4599 2.00000
443 -1.4552 2.00000
444 -1.4234 2.00000
445 -1.4116 2.00000
446 -1.4061 2.00000
447 -1.3954 2.00000
448 -1.3728 2.00000
449 -1.3700 2.00000
450 -1.3615 2.00000
451 -1.3588 2.00000
452 -1.3472 2.00000
453 -1.3417 2.00000
454 -1.3276 2.00000
455 -1.3186 2.00000
456 -1.3140 2.00000
457 -1.2934 2.00000
458 -1.2909 2.00000
459 -1.2824 2.00000
460 -1.2637 2.00000
461 -1.2582 2.00000
462 -1.2434 2.00000
463 -1.2244 2.00000
464 -1.2168 2.00000
465 -1.2132 2.00000
466 -1.2062 2.00000
467 -1.1983 2.00000
468 -1.1854 2.00000
469 -1.1740 2.00000
470 -1.1474 2.00000
471 -1.1420 2.00000
472 -1.1259 2.00000
473 -1.1194 2.00000
474 -1.1051 2.00000
475 -1.0898 2.00000
476 -1.0765 2.00000
477 -1.0687 2.00000
478 -1.0565 2.00000
479 -1.0408 2.00000
480 -1.0218 2.00000
481 -1.0016 2.00000
482 -0.9974 2.00000
483 -0.9774 2.00000
484 -0.9646 2.00000
485 -0.9587 2.00000
486 -0.9396 2.00000
487 -0.9290 2.00000
488 -0.9108 2.00000
489 -0.9036 2.00000
490 -0.8990 2.00000
491 -0.8863 2.00000
492 -0.8829 2.00000
493 -0.8741 2.00000
494 -0.8676 2.00000
495 -0.8561 2.00000
496 -0.8389 2.00000
497 -0.8291 2.00000
498 -0.8213 2.00000
499 -0.8149 2.00000
500 -0.8026 2.00000
501 -0.7894 2.00000
502 -0.7839 2.00000
503 -0.7764 2.00000
504 -0.7584 2.00000
505 -0.7453 2.00000
506 -0.7343 2.00000
507 -0.7328 2.00000
508 -0.7281 2.00000
509 -0.7096 2.00000
510 -0.7056 2.00000
511 -0.6949 2.00000
512 -0.6831 2.00000
513 -0.6824 2.00000
514 -0.6737 2.00000
515 -0.6643 2.00000
516 -0.6580 2.00000
517 -0.6366 2.00000
518 -0.6261 2.00000
519 -0.6130 2.00000
520 -0.6075 2.00000
521 -0.6007 2.00000
522 -0.5795 2.00000
523 -0.5759 2.00000
524 -0.5667 2.00000
525 -0.5479 2.00000
526 -0.5467 2.00000
527 -0.5367 2.00000
528 -0.5197 2.00000
529 -0.5141 2.00000
530 -0.5112 2.00000
531 -0.4922 2.00000
532 -0.4839 2.00000
533 -0.4706 2.00000
534 -0.4530 2.00000
535 -0.4397 2.00000
536 -0.4310 2.00000
537 -0.4211 2.00000
538 -0.4085 2.00001
539 -0.3994 2.00001
540 -0.3980 2.00001
541 -0.3875 2.00001
542 -0.3694 2.00002
543 -0.3485 2.00005
544 -0.3436 2.00005
545 -0.3325 2.00007
546 -0.3195 2.00011
547 -0.3105 2.00014
548 -0.3013 2.00018
549 -0.2991 2.00019
550 -0.2852 2.00029
551 -0.2692 2.00044
552 -0.2674 2.00046
553 -0.2463 2.00078
554 -0.2365 2.00100
555 -0.2218 2.00142
556 -0.1945 2.00264
557 -0.1931 2.00273
558 -0.1783 2.00375
559 -0.1524 2.00633
560 -0.1459 2.00718
561 -0.1165 2.01224
562 -0.0900 2.01888
563 -0.0815 2.02149
564 -0.0749 2.02365
565 -0.0609 2.02873
566 -0.0428 2.03611
567 -0.0192 2.04672
568 -0.0049 2.05334
569 0.0212 2.06416
570 0.0828 2.06354
571 0.0990 2.05079
572 0.1037 2.04556
573 0.1434 1.96980
574 0.1517 1.94560
575 0.1810 1.83337
576 0.1962 1.75814
577 5.6929 0.00000
578 6.6947 0.00000
579 6.7152 0.00000
580 6.7309 0.00000
581 6.7589 0.00000
582 6.8305 0.00000
583 6.8893 0.00000
584 7.3432 0.00000
585 7.4187 0.00000
586 7.4261 0.00000
587 7.4601 0.00000
588 7.4695 0.00000
589 7.4933 0.00000
590 7.5167 0.00000
591 7.5289 0.00000
592 7.5412 0.00000
593 7.5664 0.00000
594 7.6011 0.00000
595 7.6565 0.00000
596 7.8819 0.00000
597 7.9354 0.00000
598 7.9782 0.00000
599 7.9952 0.00000
600 8.0348 0.00000
601 8.0671 0.00000
602 8.0896 0.00000
603 8.1285 0.00000
604 8.1428 0.00000
605 8.1603 0.00000
606 8.2000 0.00000
607 8.2296 0.00000
608 8.2582 0.00000
609 8.2783 0.00000
610 8.3272 0.00000
611 8.3318 0.00000
612 8.3697 0.00000
613 8.3914 0.00000
614 8.4296 0.00000
615 8.4499 0.00000
616 8.4750 0.00000
617 8.5158 0.00000
618 8.5195 0.00000
619 8.5389 0.00000
620 8.5818 0.00000
621 8.5976 0.00000
622 8.6284 0.00000
623 8.6383 0.00000
624 8.6531 0.00000
625 8.6864 0.00000
626 8.7086 0.00000
627 8.7270 0.00000
628 8.7439 0.00000
629 8.7689 0.00000
630 8.7853 0.00000
631 8.7940 0.00000
632 8.8235 0.00000
633 8.8519 0.00000
634 8.8691 0.00000
635 8.8958 0.00000
636 8.9013 0.00000
637 8.9229 0.00000
638 8.9519 0.00000
639 8.9712 0.00000
640 8.9820 0.00000
641 9.0023 0.00000
642 9.0140 0.00000
643 9.0492 0.00000
644 9.0650 0.00000
645 9.0757 0.00000
646 9.0841 0.00000
647 9.0903 0.00000
648 9.1210 0.00000
649 9.1431 0.00000
650 9.1654 0.00000
651 9.1715 0.00000
652 9.1931 0.00000
653 9.2108 0.00000
654 9.2286 0.00000
655 9.2350 0.00000
656 9.2529 0.00000
657 9.2651 0.00000
658 9.2897 0.00000
659 9.2977 0.00000
660 9.3077 0.00000
661 9.3282 0.00000
662 9.3369 0.00000
663 9.3460 0.00000
664 9.3643 0.00000
665 9.3740 0.00000
666 9.3952 0.00000
667 9.4045 0.00000
668 9.4268 0.00000
669 9.4384 0.00000
670 9.4613 0.00000
671 9.4717 0.00000
672 9.4823 0.00000
673 9.5056 0.00000
674 9.5141 0.00000
675 9.5248 0.00000
676 9.5365 0.00000
677 9.5526 0.00000
678 9.5644 0.00000
679 9.5729 0.00000
680 9.5967 0.00000
681 9.6065 0.00000
682 9.6181 0.00000
683 9.6309 0.00000
684 9.6412 0.00000
685 9.6555 0.00000
686 9.6665 0.00000
687 9.6835 0.00000
688 9.7000 0.00000
689 9.7118 0.00000
690 9.7351 0.00000
691 9.7479 0.00000
692 9.7537 0.00000
693 9.7685 0.00000
694 9.7720 0.00000
695 9.7957 0.00000
696 9.8079 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.906 26.381 -0.000 -0.001 -0.000 -0.000 -0.003 -0.001
26.381 36.816 -0.000 -0.002 -0.001 -0.000 -0.004 -0.001
-0.000 -0.000 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.001 -0.002 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.000 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
-0.000 -0.000 7.898 -0.001 0.000 14.737 -0.001 0.000
-0.003 -0.004 -0.001 7.898 -0.000 -0.001 14.737 -0.001
-0.001 -0.001 0.000 -0.000 7.898 0.000 -0.001 14.736
total augmentation occupancy for first ion, spin component: 1
13.169 -6.966 0.162 0.169 0.209 -0.064 -0.067 -0.083
-6.966 3.814 -0.104 -0.098 -0.130 0.038 0.038 0.049
0.162 -0.104 5.993 0.044 -0.262 -1.971 -0.012 0.101
0.169 -0.098 0.044 6.403 -0.156 -0.012 -2.138 0.056
0.209 -0.130 -0.262 -0.156 5.782 0.101 0.056 -1.890
-0.064 0.038 -1.971 -0.012 0.101 0.668 0.004 -0.038
-0.067 0.038 -0.012 -2.138 0.056 0.004 0.733 -0.021
-0.083 0.049 0.101 0.056 -1.890 -0.038 -0.021 0.637
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13824.23124-13501.63423-11161.24343 174.57434 352.04750 152.39155
Hartree 9378.43056 9493.41002 10045.15771 75.39241 173.00858 64.01408
E(xc) -5307.58759 -5306.90369 -5304.10144 0.13606 0.35047 0.17390
Local -12378.18413-12770.97675-15461.26951 -243.05630 -502.44726 -203.30933
n-local -1146.58399 -1148.41525 -1062.58227 3.80518 3.13508 1.42774
augment 587.69609 586.38217 567.16785 -0.71583 -1.61671 -0.92491
Kinetic 21245.17144 21197.76121 20841.66097 -10.86412 -38.68597 -20.29135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6428516 -21.7305239 -106.5641180 -0.7282592 -14.2083039 -6.5183073
in kB -8.3482503 -10.9002867 -53.4538163 -0.3653034 -7.1270525 -3.2696597
external PRESSURE = -24.2341178 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.139E+00 -.133E+02 0.108E+02 0.547E+00 0.134E+02 -.101E+02 -.521E+00 -.171E+00 -.707E+00 -.753E-03 0.134E-02 0.547E-02
0.660E+01 -.798E+01 -.281E+01 -.751E+01 0.918E+01 0.351E+01 0.989E+00 -.117E+01 -.702E+00 -.579E-02 -.537E-03 0.144E-02
0.422E+01 0.634E+00 0.254E+01 -.417E+01 -.365E+00 -.240E+01 -.148E-01 -.363E+00 -.574E-01 -.434E-02 -.327E-02 0.644E-02
0.146E+02 -.381E+01 -.126E+02 -.148E+02 0.363E+01 0.121E+02 0.242E+00 0.252E+00 0.626E+00 -.437E-02 -.367E-02 0.151E-02
0.460E+02 -.362E+01 0.393E+02 -.475E+02 0.187E+01 -.417E+02 0.139E+01 0.172E+01 0.250E+01 -.482E-02 -.452E-02 -.105E-01
0.817E+01 -.522E+02 0.421E+02 -.102E+02 0.540E+02 -.453E+02 0.202E+01 -.186E+01 0.299E+01 0.621E-03 0.407E-03 0.790E-03
-.507E-01 0.129E+02 0.912E+01 0.451E+00 -.117E+02 -.815E+01 -.347E+00 -.125E+01 -.943E+00 -.122E-02 -.421E-02 -.475E-02
-.100E+02 0.547E+02 -.216E+02 0.822E+01 -.584E+02 0.224E+02 0.181E+01 0.359E+01 -.833E+00 0.378E-03 -.121E-02 0.248E-03
0.368E+00 0.691E+01 0.267E+01 -.782E+00 -.668E+01 -.258E+01 0.415E+00 -.136E+00 -.113E+00 -.108E-02 -.157E-02 0.266E-02
0.557E+02 0.117E+02 -.533E+02 -.569E+02 -.935E+01 0.552E+02 0.122E+01 -.228E+01 -.176E+01 -.283E-02 -.299E-02 -.225E-02
0.118E+02 0.369E+01 0.377E+01 -.109E+02 -.310E+01 -.358E+01 -.943E+00 -.656E+00 -.151E+00 -.258E-02 -.144E-02 0.343E-02
0.108E+02 -.107E+02 -.422E+01 -.112E+02 0.899E+01 0.362E+01 0.363E+00 0.170E+01 0.521E+00 -.339E-02 -.371E-03 0.867E-03
-.656E+02 0.669E+00 0.251E+02 0.689E+02 -.604E+00 -.252E+02 -.325E+01 0.902E-01 0.805E-01 -.330E-02 -.214E-02 -.610E-02
0.926E+01 0.146E+02 -.137E+01 -.891E+01 -.149E+02 0.941E+00 -.307E+00 0.299E+00 0.409E+00 0.104E-02 -.731E-03 0.125E-02
-.663E+01 0.763E+01 0.113E+00 0.662E+01 -.730E+01 -.850E+00 -.406E-01 -.457E+00 0.753E+00 -.497E-03 0.319E-02 -.114E-02
0.132E+02 -.726E+01 -.273E+01 -.134E+02 0.596E+01 0.261E+01 0.188E+00 0.125E+01 -.975E-01 0.634E-03 0.112E-02 0.718E-03
-.498E+02 0.967E+01 0.254E+02 0.535E+02 -.880E+01 -.266E+02 -.366E+01 -.775E+00 0.856E+00 -.887E-03 -.183E-03 0.237E-02
0.427E+02 0.150E+01 -.412E+02 -.449E+02 0.913E+00 0.441E+02 0.218E+01 -.236E+01 -.274E+01 -.300E-02 0.424E-02 0.214E-02
-.531E+01 0.189E+01 -.939E+01 0.446E+01 -.162E+01 0.825E+01 0.834E+00 -.396E+00 0.111E+01 -.291E-02 0.468E-02 0.867E-02
0.262E+02 0.107E+01 -.674E+01 -.245E+02 -.186E+01 0.543E+01 -.168E+01 0.757E+00 0.137E+01 -.446E-02 0.390E-02 0.502E-02
-.494E+02 0.699E+01 0.256E+02 0.538E+02 -.594E+01 -.265E+02 -.429E+01 -.106E+01 0.866E+00 -.163E-02 0.559E-02 -.396E-02
0.483E+02 0.289E+01 -.421E+02 -.500E+02 -.118E+00 0.442E+02 0.166E+01 -.273E+01 -.203E+01 0.431E-03 -.704E-03 -.270E-02
-.127E+01 -.945E+01 0.308E+01 0.519E+00 0.960E+01 -.385E+01 0.847E+00 -.173E+00 0.735E+00 -.848E-03 0.118E-02 -.739E-02
0.829E+01 -.428E+01 -.279E+01 -.787E+01 0.317E+01 0.297E+01 -.357E+00 0.106E+01 -.145E-01 0.728E-03 0.717E-03 -.322E-02
0.984E+01 -.169E+02 0.156E+02 -.857E+01 0.165E+02 -.149E+02 -.134E+01 0.321E+00 -.851E+00 -.287E-03 0.172E-02 0.555E-03
-.131E+02 -.200E+00 0.325E+01 0.121E+02 0.551E+00 -.221E+01 0.926E+00 -.277E+00 -.952E+00 0.588E-02 0.925E-04 0.170E-02
0.277E+01 0.659E+00 0.945E+01 -.317E+01 -.941E+00 -.942E+01 0.392E+00 0.228E+00 -.119E+00 -.858E-03 -.179E-02 -.227E-03
0.201E+01 0.293E+01 0.492E+01 -.160E+01 -.270E+01 -.498E+01 -.379E+00 -.130E+00 0.797E-01 0.401E-02 -.244E-02 0.842E-03
0.139E+02 -.891E+01 -.922E+01 -.127E+02 0.949E+01 0.914E+01 -.133E+01 -.549E+00 0.169E+00 -.715E-03 -.251E-02 -.174E-02
0.210E+01 -.509E+02 0.530E+02 -.463E+01 0.524E+02 -.554E+02 0.246E+01 -.152E+01 0.238E+01 -.595E-03 0.105E-02 -.508E-03
0.111E+02 0.122E+02 -.307E+01 -.109E+02 -.119E+02 0.409E+01 -.160E+00 -.423E+00 -.970E+00 0.101E-02 -.272E-02 -.602E-03
-.175E+01 0.590E+02 -.290E+02 0.533E+00 -.632E+02 0.294E+02 0.123E+01 0.407E+01 -.423E+00 0.186E-03 -.954E-03 -.259E-03
-.562E+01 0.252E+01 -.360E+01 0.510E+01 -.245E+01 0.273E+01 0.465E+00 -.607E-01 0.889E+00 0.252E-03 -.190E-02 -.899E-03
0.963E+01 0.817E+01 -.438E+01 -.806E+01 -.756E+01 0.307E+01 -.162E+01 -.481E+00 0.126E+01 0.462E-02 -.316E-02 -.343E-03
-.205E+02 0.105E+02 -.367E+02 0.230E+02 -.123E+02 0.399E+02 -.248E+01 0.179E+01 -.304E+01 -.947E-03 -.137E-02 -.104E-02
0.493E+02 -.108E+02 0.260E+02 -.532E+02 0.883E+01 -.274E+02 0.389E+01 0.185E+01 0.126E+01 0.371E-02 -.248E-03 0.952E-05
-.402E+01 0.682E+01 -.920E+00 0.281E+01 -.728E+01 0.639E+00 0.119E+01 0.470E+00 0.221E+00 0.728E-03 -.846E-03 0.276E-03
-.852E+01 0.152E+02 -.953E+01 0.831E+01 -.156E+02 0.908E+01 0.138E+00 0.367E+00 0.528E+00 -.524E-03 -.806E-03 0.102E-02
0.155E+02 0.266E+01 0.605E+00 -.150E+02 -.245E+01 -.127E+00 -.547E+00 -.284E+00 -.481E+00 0.473E-03 0.226E-02 0.523E-03
0.173E+01 0.478E+01 -.116E+01 -.159E+01 -.513E+01 0.126E+01 -.843E-01 0.366E+00 -.140E+00 0.127E-03 0.492E-03 0.139E-04
0.680E+01 -.533E+01 -.524E+01 -.665E+01 0.391E+01 0.491E+01 -.193E+00 0.134E+01 0.192E+00 -.110E-03 0.246E-03 -.124E-02
-.501E+01 0.375E+01 0.103E+02 0.472E+01 -.400E+01 -.989E+01 0.253E+00 0.236E+00 -.457E+00 0.295E-02 0.280E-02 0.250E-02
-.152E+01 0.564E+01 0.605E+01 0.386E+00 -.431E+01 -.579E+01 0.118E+01 -.139E+01 -.332E+00 -.200E-02 0.343E-02 0.217E-02
0.106E+02 0.570E+01 -.992E+01 -.907E+01 -.548E+01 0.891E+01 -.149E+01 -.285E+00 0.100E+01 0.256E-02 0.315E-02 0.349E-02
0.933E+01 0.327E+01 0.233E+00 -.873E+01 -.299E+01 -.648E+00 -.657E+00 -.340E+00 0.261E+00 -.772E-03 0.330E-02 0.540E-03
-.282E+01 0.412E+01 0.128E+01 0.356E+01 -.459E+01 -.107E+01 -.791E+00 0.469E+00 -.241E+00 0.719E-04 -.689E-03 -.280E-02
0.208E+01 -.145E+02 -.282E+01 -.208E+01 0.143E+02 0.265E+01 0.111E+00 0.251E+00 0.190E+00 -.140E-03 0.564E-03 -.241E-02
-.220E+01 -.107E+02 0.306E+01 0.271E+01 0.104E+02 -.192E+01 -.498E+00 0.217E+00 -.104E+01 0.356E-04 0.919E-03 -.376E-02
-.185E+01 -.136E+02 0.108E+02 0.278E+01 0.138E+02 -.104E+02 -.993E+00 -.209E+00 -.501E+00 0.147E-02 0.208E-02 0.510E-02
-.636E+02 0.913E+00 -.251E+02 0.673E+02 -.177E+01 0.265E+02 -.350E+01 0.862E+00 -.129E+01 0.136E-02 0.162E-03 -.329E-02
-.443E+01 -.297E+01 0.985E+01 0.465E+01 0.284E+01 -.960E+01 -.182E+00 0.113E+00 -.237E+00 0.562E-02 -.244E-02 0.564E-02
-.149E+02 0.153E+00 0.668E+00 0.146E+02 -.986E+00 -.391E+00 0.434E+00 0.950E+00 -.189E+00 0.980E-03 -.587E-02 0.653E-02
-.362E+01 -.459E+01 -.112E+02 0.527E+01 0.486E+01 0.108E+02 -.169E+01 -.302E+00 0.609E+00 0.584E-02 -.246E-02 -.740E-02
-.693E+01 -.588E+02 0.420E+02 0.446E+01 0.598E+02 -.445E+02 0.244E+01 -.102E+01 0.245E+01 -.286E-03 0.961E-03 0.227E-02
-.302E+01 0.171E+02 -.307E+01 0.287E+01 -.164E+02 0.459E+01 0.203E+00 -.601E+00 -.149E+01 0.534E-03 -.317E-02 -.427E-02
-.209E+02 0.544E+02 -.285E+02 0.190E+02 -.578E+02 0.286E+02 0.182E+01 0.338E+01 -.171E+00 -.166E-02 -.115E-02 -.159E-02
-.744E+01 0.497E+01 0.120E+01 0.722E+01 -.494E+01 -.109E+01 0.209E+00 0.674E-02 -.187E+00 0.587E-03 -.137E-02 0.322E-02
-.157E+02 0.147E+02 -.251E+01 0.168E+02 -.145E+02 0.155E+01 -.116E+01 -.210E+00 0.106E+01 -.143E-02 -.679E-02 -.576E-02
0.102E+01 0.415E+01 0.847E+01 -.855E+00 -.341E+01 -.811E+01 -.280E+00 -.750E+00 -.362E+00 0.333E-02 -.202E-02 0.229E-02
-.123E+02 -.393E+01 0.439E+01 0.116E+02 0.315E+01 -.450E+01 0.723E+00 0.738E+00 0.158E+00 0.548E-03 -.245E-02 0.230E-02
-.225E+02 -.703E+01 -.803E+01 0.211E+02 0.561E+01 0.755E+01 0.135E+01 0.135E+01 0.487E+00 0.268E-02 -.207E-02 -.379E-02
-.740E+01 0.134E+02 0.631E-01 0.734E+01 -.134E+02 0.168E+00 -.507E-01 -.365E-02 -.263E+00 -.798E-03 -.535E-03 0.286E-02
-.431E+01 0.482E+01 -.111E+01 0.442E+01 -.407E+01 0.164E+01 -.917E-01 -.748E+00 -.547E+00 0.218E-03 0.150E-02 -.168E-02
-.340E+01 0.972E+01 -.111E+02 0.406E+01 -.917E+01 0.105E+02 -.598E+00 -.534E+00 0.473E+00 -.121E-02 0.845E-03 -.269E-03
-.539E+02 0.422E+00 0.199E+02 0.584E+02 0.976E+00 -.209E+02 -.463E+01 -.131E+01 0.909E+00 0.430E-03 -.114E-02 0.195E-02
-.182E+02 0.181E+01 0.763E+01 0.182E+02 -.147E+01 -.699E+01 -.126E-01 -.326E+00 -.613E+00 -.394E-03 0.554E-02 -.161E-02
-.139E+02 -.506E+01 0.149E+01 0.130E+02 0.478E+01 -.188E+01 0.913E+00 0.191E+00 0.379E+00 0.491E-02 0.390E-02 0.630E-02
0.156E+01 0.348E+01 -.369E+01 -.339E+00 -.238E+01 0.391E+01 -.113E+01 -.112E+01 -.214E+00 0.259E-02 0.801E-02 0.894E-02
-.697E+01 -.797E+01 -.159E+01 0.743E+01 0.764E+01 0.175E+01 -.452E+00 0.308E+00 -.220E+00 0.267E-02 0.461E-02 -.242E-02
0.210E+02 -.100E+02 -.334E+02 -.229E+02 0.113E+02 0.370E+02 0.181E+01 -.121E+01 -.367E+01 0.151E-04 -.137E-02 -.139E-02
-.422E+01 -.136E+02 -.725E+01 0.419E+01 0.134E+02 0.639E+01 0.164E+00 0.319E+00 0.936E+00 0.775E-03 0.174E-02 -.579E-02
0.848E+01 0.649E+01 0.931E+01 -.702E+01 -.625E+01 -.857E+01 -.151E+01 -.148E+00 -.686E+00 -.507E-03 0.843E-03 -.526E-02
0.781E+01 -.589E+02 -.590E+02 -.978E+01 0.713E+02 0.730E+02 0.200E+01 -.123E+02 -.140E+02 -.396E-02 0.736E-02 0.129E-01
-.238E+01 0.236E+02 0.523E+02 0.761E+01 -.340E+02 -.679E+02 -.519E+01 0.105E+02 0.156E+02 -.980E-02 -.259E-02 0.283E-02
-.946E+01 -.479E+02 0.785E+02 0.121E+02 0.597E+02 -.935E+02 -.262E+01 -.117E+02 0.150E+02 -.373E-02 0.178E-02 0.110E-01
0.387E+02 0.343E+02 -.101E+03 -.396E+02 -.445E+02 0.117E+03 0.932E+00 0.102E+02 -.159E+02 -.632E-02 -.922E-02 -.348E-02
0.638E+02 -.927E+01 0.774E+02 -.774E+02 0.118E+02 -.936E+02 0.136E+02 -.244E+01 0.163E+02 -.385E-02 -.470E-02 0.132E-02
0.547E+02 0.225E+02 -.819E+02 -.678E+02 -.283E+02 0.975E+02 0.131E+02 0.576E+01 -.157E+02 -.112E-01 -.493E-02 0.386E-02
-.111E+01 -.764E+02 -.552E+02 0.110E+02 0.897E+02 0.682E+02 -.989E+01 -.133E+02 -.129E+02 -.646E-02 -.588E-02 -.775E-02
-.420E+02 -.610E+02 -.316E+02 0.578E+02 0.705E+02 0.432E+02 -.159E+02 -.952E+01 -.116E+02 -.279E-02 -.158E-02 -.141E-01
0.236E+02 -.207E+02 0.701E+02 -.282E+02 0.273E+02 -.815E+02 0.457E+01 -.665E+01 0.114E+02 -.454E-02 -.109E-01 -.163E-01
0.559E+01 0.963E+02 -.716E+02 -.495E+01 -.111E+03 0.888E+02 -.619E+00 0.148E+02 -.171E+02 0.267E-02 0.289E-03 0.566E-02
0.489E+02 0.299E+02 0.352E+02 -.590E+02 -.320E+02 -.462E+02 0.999E+01 0.214E+01 0.110E+02 0.902E-03 -.559E-02 -.109E-02
0.333E+02 -.178E+02 -.663E+02 -.427E+02 0.263E+02 0.808E+02 0.930E+01 -.842E+01 -.146E+02 0.142E-02 -.393E-02 0.139E-02
-.406E+02 -.402E+01 -.446E+02 0.525E+02 -.198E+01 0.603E+02 -.119E+02 0.601E+01 -.156E+02 -.126E-02 0.317E-02 0.690E-02
-.316E+02 -.382E+02 0.887E+02 0.432E+02 0.396E+02 -.104E+03 -.115E+02 -.134E+01 0.155E+02 0.198E-02 0.234E-02 0.811E-02
-.323E+01 -.255E+02 -.525E+02 0.524E+01 0.355E+02 0.655E+02 -.200E+01 -.100E+02 -.130E+02 -.445E-02 -.455E-02 0.665E-02
0.224E+02 0.681E+02 0.596E+02 -.194E+02 -.823E+02 -.775E+02 -.292E+01 0.141E+02 0.178E+02 -.506E-02 -.403E-02 -.298E-02
0.735E+01 -.396E+02 0.653E+02 -.815E+01 0.508E+02 -.794E+02 0.846E+00 -.113E+02 0.141E+02 -.339E-02 -.475E-02 0.255E-02
0.317E+02 0.192E+02 -.832E+02 -.322E+02 -.302E+02 0.979E+02 0.357E+00 0.110E+02 -.147E+02 -.400E-02 0.414E-02 0.801E-03
0.448E+02 -.491E+02 0.792E+02 -.581E+02 0.599E+02 -.963E+02 0.133E+02 -.108E+02 0.172E+02 -.626E-02 -.321E-02 0.152E-03
0.567E+02 0.257E+02 -.903E+02 -.709E+02 -.319E+02 0.109E+03 0.142E+02 0.622E+01 -.192E+02 -.688E-02 -.248E-02 0.102E-02
-.105E+03 0.340E+02 0.795E+02 0.122E+03 -.378E+02 -.984E+02 -.164E+02 0.390E+01 0.190E+02 -.887E-02 -.102E-01 -.114E-01
-.278E+02 -.104E+02 -.179E+02 0.289E+02 0.177E+02 0.259E+02 -.106E+01 -.745E+01 -.798E+01 -.218E-02 -.600E-02 -.524E-02
0.102E+02 0.510E+02 0.700E+02 -.933E+01 -.631E+02 -.862E+02 -.858E+00 0.121E+02 0.162E+02 0.172E-02 0.241E-03 0.265E-02
0.350E+02 -.141E+02 0.554E+02 -.509E+02 0.194E+02 -.673E+02 0.159E+02 -.529E+01 0.120E+02 -.336E-02 0.327E-02 -.651E-02
0.472E+02 0.226E+02 -.877E+02 -.518E+02 -.332E+02 0.104E+03 0.449E+01 0.106E+02 -.159E+02 -.117E-04 -.212E-02 -.137E-02
0.639E+02 -.166E+02 0.697E+02 -.766E+02 0.215E+02 -.838E+02 0.127E+02 -.490E+01 0.140E+02 0.186E-02 0.358E-02 0.430E-04
0.407E+02 0.420E+02 -.549E+02 -.516E+02 -.514E+02 0.669E+02 0.109E+02 0.948E+01 -.120E+02 0.144E-02 0.235E-02 0.175E-02
-.312E+02 -.157E+02 -.655E+02 0.446E+02 0.230E+02 0.806E+02 -.134E+02 -.727E+01 -.151E+02 -.202E-02 -.929E-03 0.343E-02
-.410E+02 0.257E+02 0.700E+02 0.538E+02 -.287E+02 -.863E+02 -.128E+02 0.299E+01 0.164E+02 0.529E-03 -.593E-03 0.657E-02
-.250E+02 -.458E+02 -.454E+02 0.307E+02 0.571E+02 0.612E+02 -.582E+01 -.114E+02 -.157E+02 -.309E-02 -.406E-02 0.662E-02
-.155E+01 0.621E+02 0.504E+02 0.854E+01 -.745E+02 -.668E+02 -.705E+01 0.124E+02 0.164E+02 -.493E-02 0.571E-02 0.517E-02
0.288E+02 -.137E+02 0.582E+02 -.392E+02 0.203E+02 -.718E+02 0.103E+02 -.647E+01 0.137E+02 -.184E-03 0.508E-02 0.986E-02
0.305E+02 0.232E+02 -.615E+02 -.338E+02 -.328E+02 0.747E+02 0.326E+01 0.954E+01 -.133E+02 -.824E-02 0.384E-02 0.486E-02
0.728E+02 -.314E+02 0.839E+02 -.876E+02 0.395E+02 -.103E+03 0.148E+02 -.821E+01 0.189E+02 -.482E-02 0.534E-02 0.669E-02
0.490E+02 0.349E+02 -.711E+02 -.600E+02 -.422E+02 0.856E+02 0.110E+02 0.730E+01 -.146E+02 -.742E-02 0.757E-02 0.110E-01
-.861E+02 0.936E+01 0.744E+02 0.101E+03 -.112E+02 -.904E+02 -.145E+02 0.178E+01 0.160E+02 -.583E-02 0.820E-02 -.436E-02
-.578E+02 -.268E+02 -.254E+02 0.675E+02 0.336E+02 0.362E+02 -.963E+01 -.667E+01 -.109E+02 -.288E-03 0.804E-02 -.581E-02
-.169E+02 0.623E+02 0.673E+02 0.257E+02 -.779E+02 -.858E+02 -.877E+01 0.156E+02 0.185E+02 0.962E-03 0.143E-02 -.611E-02
0.604E+02 -.141E+02 0.524E+02 -.773E+02 0.181E+02 -.622E+02 0.170E+02 -.403E+01 0.982E+01 -.148E-02 0.679E-02 -.124E-01
-.265E+02 0.416E+01 -.612E+02 0.344E+02 -.161E+02 0.766E+02 -.797E+01 0.119E+02 -.155E+02 0.155E-02 0.914E-03 -.229E-02
0.525E+02 -.550E+02 0.623E+02 -.671E+02 0.647E+02 -.778E+02 0.148E+02 -.971E+01 0.154E+02 0.622E-03 0.117E-02 -.644E-02
0.550E+02 0.418E+02 -.714E+02 -.680E+02 -.511E+02 0.869E+02 0.130E+02 0.925E+01 -.156E+02 -.126E-02 0.156E-02 -.677E-02
-.581E+02 0.642E+02 0.491E+02 0.703E+02 -.780E+02 -.610E+02 -.121E+02 0.139E+02 0.119E+02 0.180E-02 -.255E-02 0.133E-02
0.997E+01 -.661E+02 -.631E+02 -.106E+02 0.795E+02 0.803E+02 0.679E+00 -.134E+02 -.172E+02 -.211E-02 0.448E-02 0.406E-02
-.598E+00 0.382E+02 0.746E+02 -.195E+00 -.514E+02 -.910E+02 0.823E+00 0.132E+02 0.164E+02 0.588E-02 0.250E-03 0.255E-02
-.151E+02 -.462E+02 0.857E+02 0.204E+02 0.582E+02 -.102E+03 -.530E+01 -.119E+02 0.159E+02 0.364E-03 0.216E-02 0.185E-02
0.671E+01 0.494E+02 -.655E+02 -.837E+01 -.622E+02 0.815E+02 0.161E+01 0.127E+02 -.161E+02 0.632E-02 -.946E-02 -.319E-02
0.369E+02 -.288E+02 0.727E+02 -.484E+02 0.356E+02 -.864E+02 0.114E+02 -.684E+01 0.137E+02 0.999E-02 -.392E-02 0.223E-02
0.445E+02 0.316E+01 -.600E+02 -.568E+02 -.340E+01 0.753E+02 0.123E+02 0.226E+00 -.153E+02 0.214E-02 -.221E-02 -.210E-03
-.456E+02 -.488E+02 -.798E+02 0.600E+02 0.592E+02 0.951E+02 -.144E+02 -.104E+02 -.153E+02 0.522E-02 -.514E-02 -.149E-02
-.231E+02 0.239E+02 0.507E+02 0.357E+02 -.343E+02 -.636E+02 -.126E+02 0.104E+02 0.128E+02 -.426E-02 -.570E-03 -.108E-02
-.106E+02 -.588E+02 -.783E+02 0.153E+02 0.700E+02 0.937E+02 -.479E+01 -.112E+02 -.153E+02 -.130E-02 -.223E-02 -.484E-02
0.228E+02 -.360E+02 0.449E+02 -.242E+02 0.457E+02 -.578E+02 0.137E+01 -.969E+01 0.130E+02 0.166E-02 -.713E-02 -.396E-02
-.982E+01 0.996E+02 -.746E+02 0.114E+02 -.115E+03 0.911E+02 -.159E+01 0.153E+02 -.164E+02 0.402E-03 0.139E-02 0.398E-02
0.371E+02 0.503E+02 0.261E+02 -.472E+02 -.564E+02 -.378E+02 0.996E+01 0.609E+01 0.118E+02 0.341E-03 -.500E-02 -.282E-02
0.272E+02 -.257E+02 -.635E+02 -.327E+02 0.394E+02 0.754E+02 0.541E+01 -.137E+02 -.119E+02 0.138E-02 -.273E-02 0.156E-02
-.495E+02 -.121E+02 -.387E+02 0.638E+02 0.771E+01 0.553E+02 -.142E+02 0.441E+01 -.167E+02 0.184E-03 0.236E-02 0.169E-02
-.944E+01 -.419E+02 0.863E+02 0.188E+02 0.441E+02 -.995E+02 -.923E+01 -.213E+01 0.132E+02 0.782E-03 0.203E-02 0.234E-02
0.133E+01 -.255E+02 -.464E+02 -.231E+01 0.366E+02 0.592E+02 0.108E+01 -.111E+02 -.128E+02 -.205E-02 -.506E-02 -.162E-02
-.284E+02 0.253E+02 0.828E+02 0.373E+02 -.332E+02 -.983E+02 -.892E+01 0.785E+01 0.154E+02 0.632E-02 -.313E-02 -.626E-03
0.256E+02 -.481E+02 0.560E+02 -.321E+02 0.617E+02 -.730E+02 0.650E+01 -.137E+02 0.170E+02 -.783E-04 -.524E-02 -.530E-02
0.268E+02 0.436E+02 -.358E+02 -.304E+02 -.553E+02 0.494E+02 0.360E+01 0.117E+02 -.137E+02 0.371E-02 0.416E-02 0.354E-02
0.742E+02 -.300E+02 0.701E+02 -.889E+02 0.387E+02 -.853E+02 0.148E+02 -.872E+01 0.151E+02 0.744E-02 -.179E-02 -.367E-03
-.363E+02 -.709E+00 -.857E+02 0.495E+02 0.342E+01 0.104E+03 -.132E+02 -.264E+01 -.180E+02 0.284E-02 -.245E-02 0.203E-02
-.204E+02 0.268E+02 0.704E+02 0.343E+02 -.292E+02 -.907E+02 -.139E+02 0.238E+01 0.204E+02 -.115E-02 -.470E-02 -.890E-03
0.613E+02 -.886E+01 -.396E+02 -.728E+02 0.188E+02 0.481E+02 0.115E+02 -.989E+01 -.853E+01 0.116E-02 -.259E-02 0.732E-03
-.261E+02 0.539E+02 0.633E+02 0.308E+02 -.664E+02 -.797E+02 -.467E+01 0.126E+02 0.164E+02 -.219E-04 0.984E-04 0.218E-02
0.793E+01 -.413E+02 0.638E+02 -.680E+01 0.550E+02 -.788E+02 -.120E+01 -.137E+02 0.150E+02 0.252E-03 0.333E-02 0.199E-02
0.275E+02 0.426E+02 -.756E+02 -.349E+02 -.544E+02 0.921E+02 0.735E+01 0.117E+02 -.165E+02 -.372E-03 -.234E-02 -.252E-02
0.409E+02 -.151E+02 0.647E+02 -.539E+02 0.209E+02 -.797E+02 0.130E+02 -.588E+01 0.150E+02 0.912E-03 0.328E-02 0.254E-03
0.525E+02 0.459E+02 -.619E+02 -.656E+02 -.557E+02 0.760E+02 0.131E+02 0.982E+01 -.142E+02 0.744E-03 0.211E-02 0.712E-03
-.511E+02 -.206E+02 -.780E+02 0.640E+02 0.291E+02 0.931E+02 -.129E+02 -.852E+01 -.152E+02 0.186E-02 -.253E-02 -.108E-03
-.418E+02 0.475E+02 0.745E+02 0.564E+02 -.545E+02 -.924E+02 -.146E+02 0.705E+01 0.179E+02 0.834E-03 -.954E-03 0.455E-03
-.362E+02 -.199E+02 -.943E+02 0.451E+02 0.298E+02 0.113E+03 -.881E+01 -.978E+01 -.183E+02 -.119E-02 0.564E-04 -.806E-03
-.520E+01 0.469E+02 0.696E+02 0.666E+01 -.577E+02 -.848E+02 -.152E+01 0.109E+02 0.151E+02 0.533E-02 0.440E-02 0.490E-02
0.124E+02 -.317E+02 0.653E+02 -.135E+02 0.423E+02 -.794E+02 0.108E+01 -.106E+02 0.141E+02 -.183E-02 0.530E-02 0.190E-03
0.840E+01 0.411E+02 -.771E+02 -.121E+02 -.525E+02 0.947E+02 0.369E+01 0.114E+02 -.176E+02 0.775E-02 0.414E-02 0.420E-02
0.301E+02 -.491E+02 0.494E+02 -.426E+02 0.615E+02 -.614E+02 0.124E+02 -.124E+02 0.121E+02 0.589E-02 0.414E-02 0.659E-02
0.484E+02 0.312E+02 -.706E+02 -.630E+02 -.384E+02 0.863E+02 0.146E+02 0.725E+01 -.157E+02 -.132E-02 0.455E-02 0.538E-02
-.471E+02 -.179E+02 -.763E+02 0.622E+02 0.222E+02 0.938E+02 -.151E+02 -.444E+01 -.175E+02 0.185E-02 0.591E-02 0.139E-02
-.769E+01 0.370E+02 0.705E+02 0.202E+02 -.453E+02 -.860E+02 -.125E+02 0.826E+01 0.155E+02 -.291E-02 0.594E-02 0.331E-02
0.147E+02 -.430E+02 -.722E+02 -.152E+02 0.561E+02 0.896E+02 0.479E+00 -.131E+02 -.175E+02 0.590E-03 0.408E-02 -.892E-03
-.219E+02 0.369E+02 0.788E+02 0.253E+02 -.509E+02 -.968E+02 -.339E+01 0.141E+02 0.180E+02 -.124E-02 0.169E-02 -.646E-02
0.149E+02 -.505E+02 0.693E+02 -.175E+02 0.619E+02 -.862E+02 0.255E+01 -.115E+02 0.168E+02 -.198E-02 0.195E-02 -.201E-02
-.159E+02 0.682E+01 -.577E+02 0.195E+02 -.196E+02 0.756E+02 -.357E+01 0.127E+02 -.179E+02 0.964E-04 0.221E-02 -.424E-02
0.296E+02 -.473E+02 0.464E+02 -.407E+02 0.544E+02 -.584E+02 0.112E+02 -.709E+01 0.119E+02 0.458E-03 0.202E-02 -.700E-02
0.407E+02 0.734E+01 -.663E+02 -.529E+02 -.135E+02 0.809E+02 0.122E+02 0.624E+01 -.146E+02 -.225E-03 0.184E-02 -.450E-02
-.278E+02 -.343E+02 -.544E+02 0.407E+02 0.456E+02 0.661E+02 -.130E+02 -.113E+02 -.117E+02 -.629E-03 0.463E-03 -.318E-02
-.848E+00 0.423E+02 0.484E+02 0.112E+02 -.528E+02 -.595E+02 -.103E+02 0.104E+02 0.112E+02 0.684E-03 -.310E-03 -.379E-02
-.206E+02 -.534E+02 -.589E+02 0.222E+02 0.640E+02 0.735E+02 -.156E+01 -.105E+02 -.147E+02 0.717E-02 0.823E-02 0.113E-01
-.663E+02 0.371E+02 0.428E+02 0.760E+02 -.483E+02 -.566E+02 -.964E+01 0.111E+02 0.138E+02 -.134E-02 -.144E-02 0.716E-02
-.375E+01 -.516E+02 0.862E+02 0.306E+01 0.643E+02 -.103E+03 0.581E+00 -.127E+02 0.167E+02 0.553E-02 0.282E-02 0.112E-01
-.934E+01 0.548E+02 -.711E+02 0.429E+01 -.669E+02 0.871E+02 0.515E+01 0.121E+02 -.160E+02 0.936E-04 -.149E-01 -.621E-02
0.322E+02 -.319E+02 0.637E+02 -.441E+02 0.397E+02 -.769E+02 0.120E+02 -.787E+01 0.132E+02 -.407E-02 -.561E-02 0.134E-01
0.285E+02 0.418E+02 -.474E+02 -.403E+02 -.518E+02 0.603E+02 0.117E+02 0.998E+01 -.129E+02 0.111E-01 -.481E-02 0.911E-02
-.103E+03 -.470E+02 -.708E+02 0.119E+03 0.583E+02 0.851E+02 -.164E+02 -.114E+02 -.143E+02 0.541E-02 -.664E-02 -.172E-01
-.478E+02 0.162E+02 0.593E+02 0.613E+02 -.223E+02 -.744E+02 -.135E+02 0.609E+01 0.151E+02 0.141E-01 -.147E-03 -.416E-02
-.109E+02 -.503E+02 -.771E+02 0.118E+02 0.617E+02 0.915E+02 -.941E+00 -.114E+02 -.144E+02 0.280E-02 -.687E-03 -.124E-01
-.124E+02 -.288E+02 0.461E+02 0.130E+02 0.398E+02 -.600E+02 -.536E+00 -.110E+02 0.140E+02 0.700E-02 -.907E-02 -.112E-01
-.225E+02 0.887E+02 -.687E+02 0.253E+02 -.103E+03 0.845E+02 -.271E+01 0.140E+02 -.158E+02 -.123E-02 0.105E-02 0.772E-02
0.307E+02 0.185E+02 0.415E+02 -.424E+02 -.178E+02 -.545E+02 0.116E+02 -.805E+00 0.130E+02 -.398E-02 -.447E-02 -.616E-02
0.166E+02 -.109E+02 -.829E+02 -.256E+02 0.204E+02 0.984E+02 0.887E+01 -.951E+01 -.154E+02 -.180E-02 -.207E-02 -.292E-02
-.624E+02 -.285E+02 -.587E+02 0.760E+02 0.279E+02 0.768E+02 -.136E+02 0.666E+00 -.181E+02 -.107E-02 0.327E-02 0.113E-01
-.351E+02 -.342E+02 0.103E+03 0.468E+02 0.349E+02 -.119E+03 -.117E+02 -.566E+00 0.165E+02 0.371E-03 0.324E-02 0.513E-02
-.257E+02 -.327E+02 -.555E+02 0.302E+02 0.438E+02 0.710E+02 -.445E+01 -.111E+02 -.156E+02 0.498E-02 -.444E-02 0.835E-02
-.515E+00 0.510E+02 0.758E+02 -.490E+01 -.639E+02 -.914E+02 0.544E+01 0.131E+02 0.155E+02 0.980E-03 -.705E-02 -.296E-02
0.526E+01 -.304E+02 0.620E+02 -.851E+01 0.406E+02 -.762E+02 0.330E+01 -.104E+02 0.142E+02 0.231E-02 -.584E-02 0.157E-02
-.354E+02 0.368E+02 -.525E+02 0.399E+02 -.490E+02 0.662E+02 -.463E+01 0.122E+02 -.138E+02 -.147E-02 0.165E-02 -.102E-02
0.357E+02 -.105E+02 0.800E+02 -.488E+02 0.128E+02 -.963E+02 0.131E+02 -.226E+01 0.163E+02 -.193E-02 -.272E-02 0.551E-02
0.349E+02 0.562E+01 -.603E+02 -.487E+02 -.818E+01 0.771E+02 0.139E+02 0.264E+01 -.168E+02 0.751E-02 -.511E-02 0.284E-02
-.675E+02 0.573E+01 -.837E+02 0.834E+02 -.364E+01 0.101E+03 -.159E+02 -.209E+01 -.172E+02 0.210E-03 -.566E-02 -.113E-01
-.497E+02 0.321E+02 0.708E+02 0.644E+02 -.386E+02 -.876E+02 -.148E+02 0.647E+01 0.168E+02 0.931E-02 -.498E-02 -.519E-02
0.209E+02 -.288E+02 -.720E+02 -.291E+02 0.419E+02 0.869E+02 0.822E+01 -.132E+02 -.148E+02 0.310E-03 -.341E-02 -.555E-02
-.224E+02 0.505E+02 0.625E+02 0.246E+02 -.615E+02 -.786E+02 -.219E+01 0.110E+02 0.162E+02 -.154E-02 -.127E-02 0.287E-02
-.160E+02 -.423E+02 0.695E+02 0.175E+02 0.564E+02 -.859E+02 -.150E+01 -.140E+02 0.164E+02 0.146E-02 0.235E-02 -.277E-02
0.320E+02 0.323E+02 -.988E+02 -.419E+02 -.425E+02 0.117E+03 0.987E+01 0.101E+02 -.184E+02 -.618E-03 -.376E-02 -.726E-03
0.158E+02 -.465E+02 0.405E+02 -.249E+02 0.608E+02 -.498E+02 0.920E+01 -.142E+02 0.919E+01 -.193E-02 0.205E-02 -.277E-02
0.271E+02 0.366E+02 -.665E+02 -.394E+02 -.445E+02 0.799E+02 0.123E+02 0.790E+01 -.135E+02 -.265E-02 0.695E-03 -.257E-02
-.534E+02 -.133E+02 -.654E+02 0.656E+02 0.198E+02 0.797E+02 -.122E+02 -.657E+01 -.143E+02 -.149E-02 -.867E-03 0.827E-02
-.480E+02 0.384E+02 0.566E+02 0.604E+02 -.443E+02 -.706E+02 -.124E+02 0.589E+01 0.141E+02 0.968E-03 -.569E-03 0.462E-02
-.595E+02 -.351E+02 -.421E+02 0.690E+02 0.458E+02 0.559E+02 -.954E+01 -.107E+02 -.137E+02 0.378E-02 -.375E-02 0.632E-02
-.202E+02 0.317E+02 0.564E+02 0.205E+02 -.408E+02 -.687E+02 -.314E+00 0.912E+01 0.123E+02 0.183E-02 0.998E-02 0.575E-02
0.437E+02 -.196E+02 0.638E+02 -.608E+02 0.249E+02 -.791E+02 0.172E+02 -.533E+01 0.154E+02 0.533E-02 0.438E-02 0.576E-02
0.426E+02 0.111E+02 -.643E+02 -.595E+02 -.145E+02 0.788E+02 0.169E+02 0.333E+01 -.146E+02 0.898E-02 0.942E-02 0.273E-02
0.211E+02 -.371E+02 0.396E+02 -.299E+02 0.466E+02 -.489E+02 0.879E+01 -.954E+01 0.928E+01 -.295E-02 0.908E-02 0.180E-01
0.103E+02 0.480E+02 -.348E+02 -.187E+02 -.613E+02 0.415E+02 0.835E+01 0.133E+02 -.671E+01 0.987E-02 0.928E-02 0.147E-01
-.645E+02 -.191E+01 -.764E+02 0.784E+02 0.100E+01 0.944E+02 -.140E+02 0.919E+00 -.181E+02 0.121E-02 0.937E-02 -.707E-02
-.497E+02 0.164E+02 0.797E+02 0.639E+02 -.209E+02 -.964E+02 -.142E+02 0.451E+01 0.167E+02 0.619E-02 0.548E-02 0.368E-03
-.866E+00 -.524E+02 -.806E+02 -.183E+01 0.663E+02 0.980E+02 0.267E+01 -.139E+02 -.174E+02 0.151E-02 0.440E-02 -.430E-02
-.399E+02 0.608E+02 0.690E+02 0.489E+02 -.770E+02 -.870E+02 -.895E+01 0.161E+02 0.182E+02 -.109E-02 0.217E-03 -.692E-02
-.655E+01 -.600E+02 0.672E+02 0.525E+01 0.725E+02 -.851E+02 0.135E+01 -.125E+02 0.179E+02 0.375E-02 0.491E-02 -.780E-02
-.314E+01 0.163E+02 -.675E+02 0.285E+01 -.299E+02 0.856E+02 0.213E+00 0.136E+02 -.182E+02 0.955E-03 0.192E-02 -.273E-02
0.263E+02 -.104E+03 0.458E+02 -.352E+02 0.125E+03 -.529E+02 0.890E+01 -.212E+02 0.709E+01 -.106E-02 0.101E-04 -.128E-01
0.321E+02 0.189E+02 -.465E+02 -.418E+02 -.256E+02 0.565E+02 0.958E+01 0.678E+01 -.998E+01 -.318E-02 0.123E-02 -.971E-02
-.892E+02 0.553E+02 0.556E+02 0.106E+03 -.685E+02 -.687E+02 -.163E+02 0.133E+02 0.133E+02 -.692E-03 -.281E-02 -.223E-02
-.501E+01 -.264E+01 0.677E+01 0.325E+01 0.558E+01 -.526E+01 0.168E+01 -.302E+01 -.155E+01 -.766E-02 0.180E-02 -.555E-02
-.323E+01 -.687E+01 0.118E+02 0.666E+01 0.859E+01 -.107E+02 -.341E+01 -.166E+01 -.117E+01 0.117E-02 -.573E-03 0.834E-03
0.981E+01 0.631E+01 -.185E+02 -.117E+02 -.906E+01 0.170E+02 0.188E+01 0.269E+01 0.136E+01 -.144E-02 -.529E-03 -.374E-02
0.319E+01 0.707E+01 -.150E+02 -.484E+01 -.106E+02 0.140E+02 0.159E+01 0.350E+01 0.968E+00 -.298E-02 0.395E-02 -.251E-02
0.172E+01 0.852E+01 -.162E+02 -.223E+01 -.124E+02 0.156E+02 0.412E+00 0.388E+01 0.568E+00 -.692E-03 0.651E-03 -.157E-03
0.179E+01 -.505E-01 0.159E+02 0.173E+01 0.170E+01 -.149E+02 -.350E+01 -.159E+01 -.106E+01 0.185E-03 -.214E-03 0.211E-03
0.366E+01 -.280E+01 -.855E+01 -.236E+01 0.566E+01 0.734E+01 -.120E+01 -.274E+01 0.114E+01 0.597E-03 -.155E-02 -.151E-02
-.527E+01 -.109E+02 0.145E+02 0.817E+01 0.128E+02 -.133E+02 -.281E+01 -.181E+01 -.125E+01 -.128E-02 -.201E-03 -.960E-03
-.105E+02 -.807E+00 -.170E+02 0.973E+01 -.164E+01 0.161E+02 0.989E+00 0.255E+01 0.120E+01 0.334E-04 -.324E-04 0.156E-02
0.335E+01 0.394E+02 -.462E+01 -.360E+01 -.447E+02 0.611E+01 0.329E+00 0.517E+01 -.143E+01 -.135E-02 0.190E-02 -.162E-02
0.458E+02 -.285E+01 -.481E+01 -.511E+02 0.282E+01 0.607E+01 0.517E+01 -.610E-01 -.128E+01 0.492E-03 -.109E-03 0.183E-03
0.257E+01 -.439E+02 -.908E+00 -.227E+01 0.491E+02 -.539E-01 -.272E+00 -.522E+01 0.970E+00 -.380E-03 0.301E-03 -.570E-03
0.582E+01 -.400E+02 0.550E+01 -.612E+01 0.451E+02 -.713E+01 0.330E+00 -.500E+01 0.173E+01 -.105E-02 0.106E-02 -.418E-03
0.164E+02 -.363E+02 0.126E+02 -.176E+02 0.410E+02 -.149E+02 0.121E+01 -.468E+01 0.230E+01 0.934E-04 0.350E-03 -.814E-05
0.456E+02 -.433E+01 -.466E+01 -.507E+02 0.442E+01 0.624E+01 0.506E+01 -.188E+00 -.160E+01 0.201E-03 -.721E-04 0.938E-04
-.365E+01 0.414E+02 0.727E+01 0.390E+01 -.465E+02 -.871E+01 -.281E+00 0.516E+01 0.149E+01 0.138E-03 -.100E-02 -.632E-03
0.455E+02 -.301E+00 -.910E+00 -.508E+02 0.201E-01 0.188E+01 0.528E+01 0.240E+00 -.960E+00 -.185E-03 -.346E-04 -.275E-03
0.111E+02 -.359E+02 0.550E+01 -.117E+02 0.408E+02 -.737E+01 0.686E+00 -.507E+01 0.187E+01 -.158E-04 0.367E-03 0.283E-03
-.182E+02 -.311E+01 0.373E+02 0.212E+02 0.307E+01 -.419E+02 -.296E+01 0.127E-01 0.452E+01 -.236E-02 0.651E-03 0.740E-03
-.253E+01 0.126E+02 0.356E+02 0.275E+01 -.156E+02 -.402E+02 -.102E+00 0.296E+01 0.455E+01 0.204E-03 -.381E-03 -.540E-03
-.116E+02 0.726E+01 -.387E+02 0.145E+02 -.798E+01 0.432E+02 -.286E+01 0.615E+00 -.454E+01 -.305E-04 0.886E-04 -.540E-03
-.161E+02 -.133E+01 -.367E+02 0.194E+02 0.169E+01 0.412E+02 -.317E+01 -.424E+00 -.439E+01 -.253E-03 0.837E-03 -.598E-03
-.178E+02 -.110E+02 -.345E+02 0.211E+02 0.126E+02 0.387E+02 -.323E+01 -.163E+01 -.408E+01 -.391E-03 0.408E-03 0.294E-03
0.636E+00 0.159E+02 0.362E+02 -.772E+00 -.189E+02 -.408E+02 0.210E+00 0.295E+01 0.455E+01 0.110E-03 -.385E-03 -.607E-03
0.171E+02 -.282E+01 -.354E+02 -.204E+02 0.262E+01 0.401E+02 0.310E+01 0.276E+00 -.457E+01 -.516E-03 -.135E-03 0.323E-03
-.499E+01 0.116E+02 0.390E+02 0.578E+01 -.145E+02 -.435E+02 -.669E+00 0.298E+01 0.452E+01 -.397E-03 -.299E-03 -.132E-02
-.177E+02 -.438E+01 -.371E+02 0.206E+02 0.516E+01 0.412E+02 -.308E+01 -.851E+00 -.425E+01 0.423E-04 0.252E-03 0.140E-02
-----------------------------------------------------------------------------------------------
-.121E+01 0.131E+02 -.607E+01 -.118E-11 -.616E-12 0.142E-13 0.117E+01 -.130E+02 0.604E+01 0.166E-01 -.895E-02 0.848E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44046 1.30303 0.06631 -0.113682 -0.018869 -0.021249
4.06755 1.02350 5.48542 0.067361 0.034566 0.001579
1.11551 3.85331 1.83640 0.028007 -0.097148 0.086234
3.59822 3.48705 3.64013 0.046978 0.073898 0.050288
1.64335 1.30714 7.38577 -0.068368 -0.034316 0.076084
3.90371 0.81352 12.96848 -0.024888 -0.033512 -0.149357
0.97850 3.89900 9.11371 0.052702 0.004657 0.024029
3.40417 3.48416 11.01477 -0.022017 -0.101160 -0.027049
1.59420 6.34020 -0.02706 -0.000122 0.100955 -0.024168
4.07140 6.05011 5.36454 -0.013248 0.106013 0.076793
0.97409 8.74105 1.88076 -0.002433 -0.070952 0.033714
3.45572 8.45112 3.58215 -0.059742 -0.002617 -0.084624
1.36736 6.44548 7.24603 -0.008383 0.152624 0.012174
4.00722 5.87472 12.83219 0.045185 0.057911 -0.022875
0.88363 8.77847 9.23314 -0.052159 -0.128577 0.015027
3.42379 8.30548 11.00418 0.027629 -0.046475 -0.217311
1.37145 11.22685 0.08707 0.025082 0.093687 -0.332891
4.08342 10.88500 5.45924 -0.043771 0.056380 0.100297
0.78592 13.65283 1.97915 -0.015947 -0.126079 -0.020116
3.41461 13.28088 3.63032 -0.034863 -0.031320 0.062548
1.42636 11.30638 7.43190 0.047117 -0.001224 -0.032009
4.02310 10.76559 12.82985 -0.037562 0.046743 0.077258
1.14704 13.72076 9.36123 0.090852 -0.021504 -0.041732
3.66686 13.13633 11.02899 0.067066 -0.037261 0.158154
6.40579 1.39781 0.07728 -0.077314 -0.067924 -0.110171
8.87596 1.05174 5.53064 -0.087541 0.074405 0.090146
6.01695 3.95626 1.78281 -0.012718 -0.055886 -0.094605
8.44325 3.48739 3.67803 0.028828 0.093092 0.011552
6.48732 1.46759 7.37374 -0.068713 0.026224 0.092540
8.75696 0.85114 12.90959 -0.071825 -0.013562 0.003642
5.87004 4.03630 9.10520 0.073955 -0.099926 0.046313
8.27643 3.55813 11.02503 0.015031 -0.092683 -0.034983
6.41735 6.41560 14.59790 -0.047247 0.006627 0.019890
8.99665 5.89714 5.54083 -0.039260 0.128078 -0.046806
5.83871 8.78143 1.73855 0.003263 -0.050550 0.112810
8.42533 8.33234 3.69594 -0.028455 -0.115904 -0.047119
6.45025 6.43576 7.18319 -0.010671 0.007936 -0.059627
8.93470 5.90690 12.88772 -0.070090 0.022678 0.074925
5.90379 8.77018 9.16299 -0.042041 -0.071194 -0.001975
8.32332 8.27714 11.01047 0.056192 0.007831 -0.040643
6.45708 11.24299 0.02655 -0.035197 -0.077655 -0.137625
8.88804 10.81223 5.55700 -0.032198 -0.007876 -0.052864
5.81928 13.71099 1.88457 0.041624 -0.060414 -0.065698
8.17281 13.30953 3.81286 0.081557 -0.061339 -0.003117
6.48512 11.22208 7.38315 -0.048883 -0.058573 -0.153067
8.82184 10.71114 12.83039 -0.045695 0.001461 -0.034515
6.01979 13.70157 9.17836 0.107617 0.092514 0.018448
8.46410 13.15606 11.03266 0.018659 -0.051848 0.090190
11.21130 1.37205 0.00705 -0.059457 -0.033520 -0.089103
13.65411 0.91019 5.50320 0.124389 0.001584 0.083037
10.91604 3.85817 1.82009 0.044932 -0.011859 0.014306
13.36067 3.38796 3.66608 0.083566 0.110646 0.094124
11.33540 1.53781 7.35147 -0.030727 -0.037570 0.152790
13.66942 0.89612 12.97366 -0.035977 0.042497 -0.003741
10.78937 4.02351 9.19300 0.052950 0.063222 0.024398
13.23985 3.55938 11.02742 -0.037854 -0.087962 -0.084278
11.39210 6.35203 0.02338 -0.009407 0.036457 -0.073148
13.71651 5.86377 5.49455 -0.005546 -0.025305 0.095654
10.81917 8.83476 1.85297 -0.108621 -0.009382 0.006938
13.22743 8.32725 3.69251 0.023979 -0.052054 0.052808
11.36989 6.43027 7.36657 -0.032181 -0.071932 0.006535
13.84733 5.95264 12.88489 -0.114467 0.053382 -0.029447
10.77837 8.83793 9.20421 0.014967 0.006610 -0.012365
13.17727 8.44414 11.14012 0.056505 0.018479 -0.064877
11.11582 11.29313 -0.00901 -0.169827 0.084549 -0.098609
13.73978 10.77054 5.57945 -0.017791 0.018498 0.022281
10.48593 13.65241 1.81665 0.062140 -0.089705 -0.000448
12.93765 13.23076 3.74854 0.091034 -0.016250 0.012440
11.31503 11.25142 7.38845 0.007385 -0.024360 -0.063310
13.73890 10.89490 12.86278 -0.042744 0.103881 -0.065740
10.91729 13.73668 9.16246 0.132784 0.077391 0.072891
13.42245 13.27746 11.06053 -0.058375 0.091438 0.053129
1.06850 0.39504 1.35952 0.019197 0.108254 -0.044393
3.96159 2.00565 4.19879 0.027809 0.041220 0.051891
1.34553 2.83540 0.58578 0.034306 0.017418 0.053960
3.80581 4.50993 4.89363 -0.041674 -0.078014 0.016603
4.49123 3.78840 2.31229 -0.029094 0.111431 0.044767
2.05878 3.52410 3.12570 -0.040135 0.011131 -0.074534
3.13095 1.48792 6.72456 -0.006273 0.035680 0.040983
1.78852 0.34006 8.71667 -0.100938 -0.028977 -0.040121
1.19858 2.75378 7.98017 -0.016431 -0.092775 -0.035876
3.72585 4.34740 12.35838 0.030022 0.069442 0.057395
4.43721 3.71813 9.77568 -0.126806 -0.011116 0.060156
1.95530 3.89322 10.40558 -0.125080 0.029476 -0.067164
2.93228 0.91074 -0.44393 -0.029667 0.012102 0.055000
0.47593 1.13731 13.47569 0.113949 0.021320 0.075914
1.40421 5.31726 1.21457 0.003061 -0.008036 0.050258
3.84411 6.93415 4.00708 -0.011212 -0.009233 -0.071723
1.26558 7.79821 0.59725 0.043108 -0.019906 -0.023472
3.74806 9.37857 4.90079 -0.093919 0.057090 0.028000
4.26655 8.90102 2.23185 -0.005300 0.048047 0.038627
1.87612 8.44919 3.20242 0.046217 0.029585 -0.002238
0.56069 6.05207 5.87738 -0.021620 0.069247 0.015011
1.19176 5.30539 8.37511 -0.022533 -0.139964 -0.002065
3.73996 6.80411 11.52906 0.029144 -0.040342 0.022301
0.72756 7.77589 7.96352 0.087298 0.003030 0.050061
3.60602 9.27166 12.30927 -0.054431 0.017319 0.028947
4.37507 8.65995 9.71711 0.028866 0.020949 -0.064724
1.91141 8.31250 10.41186 -0.003081 0.033997 -0.057258
3.12053 6.28344 14.13698 -0.012310 -0.037933 -0.000440
0.65532 6.06951 13.39909 0.031653 -0.063039 0.098773
1.30665 10.23706 1.36643 -0.042586 -0.069868 0.095096
3.91269 11.81329 4.11585 -0.060737 0.007535 0.026724
0.79365 12.63123 0.71330 -0.040776 0.124866 0.080776
3.64531 14.28251 4.90632 -0.028295 -0.017572 -0.046242
4.24491 13.68083 2.29657 -0.006001 -0.060443 -0.089595
1.84548 13.28584 3.17508 0.035830 0.007583 -0.030040
0.54299 10.98895 6.09093 -0.022814 -0.040512 -0.013738
1.38387 10.17918 8.60213 0.078262 0.152730 -0.108984
4.06707 11.61298 11.41605 0.027095 0.056696 -0.032710
0.86140 12.66245 8.16626 0.031895 -0.072935 -0.006768
3.96793 14.00216 12.38461 -0.018506 -0.023148 -0.059069
4.48552 13.66089 9.72411 0.128534 0.001369 -0.057877
2.09890 13.19805 10.58462 -0.009467 -0.007989 -0.121387
0.49315 10.70696 13.53239 0.059983 0.015360 0.065156
6.09948 0.50216 1.39358 0.000122 -0.016424 0.013824
8.64321 1.96185 4.20016 0.035255 -0.029754 -0.035930
6.33923 2.94688 0.54857 -0.028961 0.061005 0.103680
8.68266 4.40247 5.00309 -0.040757 -0.112474 -0.094423
9.41058 3.83339 2.42224 -0.111173 -0.005175 0.007119
6.94017 3.71718 3.10024 0.030324 -0.021852 0.044365
8.00987 1.50889 6.82793 0.011815 -0.007720 -0.038835
5.57182 0.98858 6.10908 0.008923 0.045460 -0.001112
6.36893 0.47624 8.66385 -0.067924 -0.058051 0.051022
6.14749 2.94927 7.92460 -0.017337 0.002655 0.102765
8.65005 4.38711 12.38326 0.007119 0.005908 0.035816
9.34723 3.65990 9.80031 -0.157935 0.016675 0.091954
6.91402 4.13055 10.33645 -0.107476 -0.004106 0.025371
7.89395 1.02749 -0.43729 0.078619 0.004502 -0.087118
5.38763 1.16999 13.54180 0.172128 0.114271 0.068789
6.20348 5.44381 1.16387 0.099618 0.017833 0.023777
8.93276 6.88496 4.26321 -0.024183 -0.013518 -0.069061
5.96984 7.90230 0.35727 0.037997 -0.110340 0.036765
8.57016 9.33102 4.98326 -0.012581 0.044007 -0.041305
9.28104 8.80619 2.38891 0.042273 -0.019008 -0.051499
8.02780 6.23608 6.82030 -0.010087 0.058577 -0.085879
5.66386 6.19871 5.77397 -0.043078 0.006358 0.067958
5.87586 5.46211 8.34335 0.000896 0.060159 -0.023232
8.74086 6.80574 11.54575 0.020009 0.015464 -0.017788
6.19496 7.92431 7.79397 -0.076380 0.048953 0.043356
8.39512 9.23078 12.32886 0.002822 -0.041779 -0.047989
9.24987 8.69637 9.73763 -0.016467 -0.038552 -0.020266
6.80830 8.28583 10.42338 0.022189 0.015901 -0.033482
7.97148 6.37178 14.12317 0.052181 -0.051715 -0.046727
5.56422 5.97419 13.28884 -0.060655 -0.008143 0.075296
6.36840 10.26778 1.32726 0.008557 0.100906 -0.016235
8.56648 11.81882 4.32037 -0.052375 0.089830 -0.016019
6.10101 12.72884 0.60750 -0.018062 0.023004 0.029905
8.43182 14.27526 5.09864 0.003902 -0.031229 -0.029979
9.04161 13.77495 2.52878 -0.022677 0.006600 0.044108
6.63888 13.33408 3.25026 -0.016217 0.055333 0.008370
8.03435 11.12441 6.91091 -0.016662 -0.063722 0.044138
5.62355 10.84666 6.04257 -0.009759 -0.029216 -0.009305
6.18357 10.30688 8.69997 0.014386 0.068786 -0.072142
8.72934 11.61971 11.47819 0.021527 0.039218 0.008185
6.17776 12.74101 7.88069 0.006174 -0.002985 -0.071197
8.69289 14.02409 12.38841 0.015737 -0.016056 -0.032330
9.42962 13.62169 9.80773 0.037001 -0.033373 -0.054082
6.94418 13.28946 10.45371 0.073829 0.072301 -0.045836
7.93252 11.25089 14.08126 -0.048489 0.008919 0.015126
5.50163 10.74515 13.52786 0.048855 -0.065347 0.025789
10.88568 0.39472 1.26106 -0.009674 0.072005 -0.044066
13.73780 1.91659 4.21880 -0.009248 -0.040345 0.006222
11.04260 2.90270 0.51072 -0.104000 -0.034926 0.063128
13.42010 4.35597 4.97747 0.110413 -0.030635 -0.046568
14.32942 3.81203 2.42562 -0.012268 -0.020905 0.003778
11.86300 3.38575 3.04819 -0.093386 0.029712 -0.048418
12.85764 1.50964 6.79792 0.038850 -0.045894 -0.064023
10.41000 1.14336 6.06323 -0.034540 0.026197 0.044298
11.14863 0.53139 8.62946 -0.007813 -0.039347 0.026081
11.07381 3.02983 7.93626 0.027445 0.003554 0.044287
13.61610 4.43086 12.35016 0.069436 0.138236 0.071476
14.22274 3.74864 9.74327 -0.091784 -0.024882 0.038278
11.78385 4.01636 10.46743 -0.047806 -0.036984 0.015720
12.75878 1.11955 -0.42057 -0.057191 0.052869 0.047898
10.30042 1.13723 13.38957 0.109681 0.067574 0.046851
11.26102 5.35268 1.29752 -0.012975 -0.069299 0.013070
13.34955 6.80114 4.22366 0.022332 0.156338 -0.042634
11.02977 7.82153 0.60253 0.061876 -0.082647 0.012059
13.59048 9.27255 4.96874 -0.078126 0.039872 -0.070454
14.16059 8.59658 2.38186 0.043747 0.033053 -0.008369
11.70323 8.52506 3.17787 0.095325 0.082349 0.029207
12.90654 6.20139 6.88433 0.060922 -0.006686 -0.068480
10.52223 6.00896 6.05538 -0.044751 -0.002897 0.032430
10.88509 5.53648 8.62454 0.001799 -0.045759 0.030432
13.56625 6.94092 11.62038 0.032359 -0.018168 0.079628
11.11095 7.95600 7.86581 -0.028301 0.071400 0.053007
13.20760 9.41018 12.45136 -0.053067 -0.054635 -0.053358
14.17518 8.95381 9.96902 0.031684 0.045416 -0.098572
11.68902 8.44752 10.49124 -0.004163 -0.029626 -0.057167
12.90983 6.30973 14.16718 0.034627 -0.035090 0.035605
10.44345 5.98716 13.47736 0.054954 0.002956 0.080903
11.19047 10.29363 1.26931 -0.026718 0.022118 0.050653
13.34443 11.78689 4.37568 -0.045544 0.031184 -0.005363
10.35815 12.64768 0.54484 0.039860 -0.071516 0.030674
12.85598 14.30434 4.96507 -0.008563 -0.068054 -0.034811
14.04078 13.66661 2.64142 0.027761 0.034898 0.012215
11.52729 13.11932 2.95262 -0.011976 0.004413 -0.020995
12.85190 10.99268 6.92845 -0.058887 0.018668 -0.046217
10.43422 10.92231 6.05344 -0.008594 -0.000304 0.009093
10.98577 10.37434 8.71652 -0.019316 0.002910 -0.004809
13.81279 11.74438 11.43160 0.028539 -0.128920 0.186543
11.08447 12.79518 7.85015 0.051449 -0.041487 -0.032259
13.51190 14.06346 12.49130 -0.071285 0.010058 -0.082498
14.43123 14.03374 10.03573 0.018716 -0.034449 -0.076474
11.95304 13.34916 10.36638 -0.061226 0.045849 0.003597
10.33265 10.66650 13.42002 0.101398 0.080913 0.162227
0.62343 0.49215 6.06553 -0.093170 -0.073672 -0.043180
3.18679 1.74721 11.54971 0.027977 0.054938 -0.007541
3.12464 6.75869 6.80144 -0.021406 -0.059876 -0.078744
3.11924 11.65710 6.83810 -0.061927 -0.033168 -0.085590
2.99807 11.64074 14.10280 -0.095387 -0.048925 -0.034887
7.98142 1.82947 11.54674 0.021281 0.063084 0.013109
6.72333 7.97071 3.13318 0.099015 0.123452 -0.071045
12.99811 1.80756 11.52112 0.084580 0.131667 -0.025714
12.75733 11.79966 14.13602 0.165674 0.096871 0.263304
0.55717 14.16041 6.36315 0.080344 -0.048432 0.059656
2.11686 1.76359 11.82649 -0.046548 -0.088621 -0.008666
3.17781 7.84267 6.58938 0.028230 -0.033979 0.007911
3.03868 12.69588 6.46747 0.031705 0.023417 0.105742
2.72439 12.59212 13.61596 0.044361 0.036285 0.015988
6.93225 1.87353 11.89012 -0.065470 -0.093953 -0.023350
6.79220 6.91621 2.81596 -0.030742 0.013762 0.047996
11.91565 1.75818 11.73206 -0.041752 -0.041212 0.009571
12.59481 12.81678 13.74663 0.041275 -0.117775 0.000120
1.23027 0.49894 5.15061 0.101695 -0.031880 -0.058147
3.21990 1.13533 10.63753 0.113998 -0.052273 -0.026128
3.71357 6.62615 7.72080 0.000975 -0.111256 0.035901
3.76447 11.73029 7.72094 0.072777 -0.061280 0.125897
3.65345 11.95409 0.19721 0.123929 -0.016905 0.069238
7.94968 1.22524 10.63117 0.074601 -0.076943 -0.086502
6.10310 7.93926 4.03074 -0.153389 0.076064 0.150270
13.13664 1.19829 10.61777 0.116511 0.050944 -0.039142
13.39656 11.95710 0.29782 -0.142001 -0.073241 -0.156285
-----------------------------------------------------------------------------------
total drift: -0.025772 0.016386 -0.023773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.6518558795 eV
energy without entropy= -1773.8305627649 energy(sigma->0) = -1773.71142484
d Force = 0.5755625E-01[ 0.225E-01, 0.927E-01] d Energy = 0.5777271E-01-0.216E-03
d Force =-0.3305780E+01[-0.292E+01,-0.369E+01] d Ewald =-0.3305793E+01 0.132E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.057773 1 .order -0.057556 -0.092651 -0.022461
(g-gl).g = 0.224E+00 g.g = 0.224E+00 gl.gl = 0.288E+00
g(Force) = 0.224E+00 g(Stress)= 0.000E+00 ortho = 0.320E-03
gamma = 0.77789
trial = 0.41327
opt step = 0.54238 (harmonic = 0.54551) maximal distance =0.02223271
next E = -1773.655371 (d E = -0.06129)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.5575631E-02 (-0.5505262E+00)
number of electron 1151.9999700 magnetization
augmentation part 79.2797830 magnetization
free energy = -0.177364628146E+04 energy without entropy= -0.177382223764E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1039861E-01 (-0.1170930E-01)
number of electron 1151.9999699 magnetization
augmentation part 79.2799163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8181
0.8181
free energy = -0.177365668006E+04 energy without entropy= -0.177383092243E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7573413E-03 (-0.2948698E-03)
number of electron 1151.9999699 magnetization
augmentation part 79.2798584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
1.1191 1.1191
free energy = -0.177365592272E+04 energy without entropy= -0.177382880649E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.3412190E-03 (-0.2910343E-03)
number of electron 1151.9999699 magnetization
augmentation part 79.2793499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.1063 0.9676 0.4607
free energy = -0.177365558150E+04 energy without entropy= -0.177382660582E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.2366328E-03 (-0.1942218E-03)
number of electron 1151.9999699 magnetization
augmentation part 79.2797468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
2.1288 0.8512 0.7097 0.4571
free energy = -0.177365534487E+04 energy without entropy= -0.177382403882E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1566915E-04 (-0.3642010E-04)
number of electron 1151.9999699 magnetization
augmentation part 79.2798156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
2.1893 0.7083 0.7083 0.6988 0.4449
free energy = -0.177365532920E+04 energy without entropy= -0.177382331901E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2948633E-04 (-0.6779290E-05)
number of electron 1151.9999699 magnetization
augmentation part 79.2795874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
2.2646 1.0921 1.0921 0.4607 0.6663 0.6663
free energy = -0.177365529971E+04 energy without entropy= -0.177382263742E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.5631872E-04 (-0.5188129E-06)
number of electron 1151.9999699 magnetization
augmentation part 79.2795506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
2.4268 1.6037 1.1497 0.7497 0.7497 0.4634 0.5620
free energy = -0.177365524340E+04 energy without entropy= -0.177382114561E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 9) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.5423096E-04 (-0.7423392E-05)
number of electron 1151.9999699 magnetization
augmentation part 79.2795239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0498
2.5660 1.4225 1.3137 0.7781 0.7781 0.6516 0.4443 0.4443
free energy = -0.177365518916E+04 energy without entropy= -0.177381923349E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 10) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3258062E-04 (-0.8293209E-05)
number of electron 1151.9999699 magnetization
augmentation part 79.2795726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.6574 1.8224 1.0206 0.9093 0.9093 0.6382 0.6382 0.4634 0.5096
free energy = -0.177365515658E+04 energy without entropy= -0.177381784088E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 11) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.3770548E-04 ( 0.5023040E-06)
number of electron 1151.9999699 magnetization
augmentation part 79.2795428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
3.8656 2.3199 1.3947 1.3947 0.9067 0.6896 0.6896 0.7495 0.4680 0.4680
free energy = -0.177365511888E+04 energy without entropy= -0.177381642725E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 12) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8409530E-04 (-0.6640952E-05)
number of electron 1151.9999699 magnetization
augmentation part 79.2794298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
5.9805 2.3937 1.3378 1.3378 0.8645 0.8645 0.6414 0.6414 0.5088 0.4863
0.4483
free energy = -0.177365503478E+04 energy without entropy= -0.177381254720E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3248532E-04 (-0.2473173E-04)
number of electron 1151.9999699 magnetization
augmentation part 79.2794872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
7.3770 2.4166 1.2868 1.2868 0.9696 0.9696 0.6165 0.6165 0.5137 0.5137
0.4611 0.4611
free energy = -0.177365500230E+04 energy without entropy= -0.177380955948E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 14) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1746311E-04 (-0.2560759E-04)
number of electron 1151.9999699 magnetization
augmentation part 79.2796620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
7.5182 2.3720 1.3043 1.3043 1.1214 1.1214 0.6153 0.6153 0.5917 0.5917
0.4660 0.4660 0.3263
free energy = -0.177365501976E+04 energy without entropy= -0.177380893455E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 15) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1936802E-05 (-0.1414955E-05)
number of electron 1151.9999699 magnetization
augmentation part 79.2796620 magnetization
free energy = -0.177365501782E+04 energy without entropy= -0.177380884655E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7830 2 -87.8248 3 -87.7307 4 -87.7271 5 -87.3656
6 -87.3837 7 -87.4313 8 -87.1301 9 -87.6882 10 -87.2709
11 -87.6293 12 -87.6665 13 -87.0177 14 -87.5865 15 -87.4937
16 -87.6845 17 -87.2039 18 -87.4344 19 -87.7638 20 -87.8457
21 -87.2435 22 -87.3144 23 -87.7042 24 -87.7276 25 -87.6785
26 -87.7492 27 -87.7501 28 -87.7643 29 -87.7573 30 -87.2872
31 -87.5823 32 -87.1144 33 -87.6405 34 -87.5852 35 -87.2336
36 -87.1649 37 -87.7028 38 -87.6341 39 -87.7660 40 -87.6499
41 -87.7291 42 -87.7106 43 -87.8192 44 -87.7677 45 -87.7841
46 -87.5957 47 -87.8432 48 -87.7325 49 -87.7206 50 -87.1970
51 -87.6725 52 -87.6144 53 -87.7345 54 -87.3271 55 -87.4952
56 -87.1557 57 -87.6787 58 -87.5521 59 -87.5450 60 -87.6574
61 -87.5756 62 -87.6679 63 -87.6958 64 -87.5787 65 -87.1034
66 -87.7179 67 -87.6386 68 -87.7169 69 -87.6960 70 -87.2470
71 -87.8598 72 -87.7484 73 -73.6374 74 -73.6536 75 -73.6086
76 -73.5503 77 -73.5926 78 -73.5804 79 -73.5452 80 -73.5454
81 -73.4576 82 -73.4799 83 -73.4644 84 -73.2421 85 -73.5800
86 -73.6819 87 -73.6051 88 -73.4205 89 -73.5364 90 -73.6727
91 -73.4816 92 -73.5425 93 -73.3241 94 -73.2574 95 -73.4831
96 -73.1590 97 -73.5338 98 -73.5547 99 -73.4324 100 -73.5676
101 -73.5568 102 -73.5321 103 -73.5564 104 -73.4857 105 -73.8205
106 -73.6448 107 -73.7561 108 -73.5415 109 -73.4287 110 -73.4386
111 -73.4878 112 -73.5575 113 -73.7654 114 -73.7067 115 -73.4047
116 -73.6076 117 -73.6556 118 -73.6238 119 -73.6078 120 -73.6069
121 -73.6588 122 -73.5635 123 -73.7072 124 -73.7205 125 -73.5798
126 -73.4498 127 -73.3909 128 -73.2678 129 -73.4460 130 -73.6508
131 -73.6396 132 -73.3491 133 -73.4412 134 -73.5115 135 -73.4369
136 -73.6587 137 -73.4377 138 -73.5762 139 -73.5108 140 -73.6084
141 -73.5189 142 -73.5439 143 -73.5706 144 -73.5340 145 -73.4936
146 -73.5008 147 -73.6351 148 -73.7231 149 -73.6700 150 -73.5636
151 -73.7015 152 -73.6132 153 -73.5538 154 -73.6570 155 -73.5501
156 -73.7249 157 -73.4313 158 -73.7208 159 -73.7204 160 -73.5402
161 -73.4478 162 -73.6291 163 -73.4355 164 -73.5993 165 -73.4467
166 -73.5691 167 -73.5416 168 -73.4519 169 -73.6345 170 -73.6496
171 -73.5735 172 -73.5281 173 -73.3806 174 -73.3396 175 -73.5315
176 -73.6036 177 -73.5677 178 -73.4679 179 -73.5050 180 -73.6001
181 -73.6172 182 -73.4974 183 -73.5086 184 -73.5014 185 -73.5041
186 -73.5372 187 -73.5998 188 -73.4461 189 -73.3883 190 -73.5249
191 -73.5325 192 -73.5449 193 -73.4279 194 -73.6386 195 -73.3688
196 -73.4315 197 -73.5911 198 -73.6237 199 -73.5503 200 -73.6010
201 -73.5528 202 -73.5215 203 -73.6319 204 -73.5540 205 -73.6773
206 -73.7435 207 -73.4202 208 -50.9299 209 -50.8859 210 -50.8652
211 -50.9449 212 -50.8914 213 -50.8500 214 -50.7503 215 -50.9604
216 -50.6917 217 -35.0854 218 -35.1209 219 -34.9960 220 -35.1819
221 -35.1281 222 -35.1010 223 -34.9428 224 -35.1304 225 -34.9013
226 -35.1135 227 -35.0514 228 -34.9883 229 -35.1756 230 -35.0440
231 -35.0429 232 -35.0156 233 -35.0980 234 -34.8758
E-fermi : 0.3303 XC(G=0): -8.4376 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2281 2.00000
2 -19.0786 2.00000
3 -19.0525 2.00000
4 -19.0180 2.00000
5 -19.0075 2.00000
6 -18.9796 2.00000
7 -18.9563 2.00000
8 -18.9120 2.00000
9 -18.8709 2.00000
10 -18.8589 2.00000
11 -18.8500 2.00000
12 -18.8472 2.00000
13 -18.8155 2.00000
14 -18.8057 2.00000
15 -18.7916 2.00000
16 -18.7439 2.00000
17 -18.7200 2.00000
18 -18.7148 2.00000
19 -18.7058 2.00000
20 -18.6825 2.00000
21 -18.6597 2.00000
22 -18.6428 2.00000
23 -18.6295 2.00000
24 -18.5812 2.00000
25 -18.5764 2.00000
26 -18.5523 2.00000
27 -18.5127 2.00000
28 -18.4807 2.00000
29 -18.4428 2.00000
30 -18.4238 2.00000
31 -18.4148 2.00000
32 -18.3577 2.00000
33 -18.3468 2.00000
34 -18.3221 2.00000
35 -18.3013 2.00000
36 -18.2702 2.00000
37 -18.2416 2.00000
38 -18.2136 2.00000
39 -18.2008 2.00000
40 -18.1376 2.00000
41 -18.1149 2.00000
42 -18.1027 2.00000
43 -18.0454 2.00000
44 -18.0347 2.00000
45 -17.9919 2.00000
46 -17.9755 2.00000
47 -17.9372 2.00000
48 -17.9035 2.00000
49 -17.8910 2.00000
50 -17.8729 2.00000
51 -17.8540 2.00000
52 -17.8354 2.00000
53 -17.8022 2.00000
54 -17.7871 2.00000
55 -17.7750 2.00000
56 -17.7564 2.00000
57 -17.7459 2.00000
58 -17.7345 2.00000
59 -17.7178 2.00000
60 -17.6931 2.00000
61 -17.6804 2.00000
62 -17.6547 2.00000
63 -17.6522 2.00000
64 -17.6216 2.00000
65 -17.6016 2.00000
66 -17.5737 2.00000
67 -17.5465 2.00000
68 -17.4859 2.00000
69 -17.4604 2.00000
70 -17.4534 2.00000
71 -17.4263 2.00000
72 -17.4100 2.00000
73 -17.4007 2.00000
74 -17.3729 2.00000
75 -17.3708 2.00000
76 -17.3560 2.00000
77 -17.3500 2.00000
78 -17.3386 2.00000
79 -17.3307 2.00000
80 -17.3252 2.00000
81 -17.3142 2.00000
82 -17.3127 2.00000
83 -17.3052 2.00000
84 -17.3008 2.00000
85 -17.2954 2.00000
86 -17.2910 2.00000
87 -17.2870 2.00000
88 -17.2821 2.00000
89 -17.2801 2.00000
90 -17.2756 2.00000
91 -17.2714 2.00000
92 -17.2586 2.00000
93 -17.2529 2.00000
94 -17.2516 2.00000
95 -17.2467 2.00000
96 -17.2437 2.00000
97 -17.2310 2.00000
98 -17.2235 2.00000
99 -17.2224 2.00000
100 -17.2140 2.00000
101 -17.2099 2.00000
102 -17.2075 2.00000
103 -17.2060 2.00000
104 -17.1923 2.00000
105 -17.1902 2.00000
106 -17.1863 2.00000
107 -17.1788 2.00000
108 -17.1746 2.00000
109 -17.1681 2.00000
110 -17.1652 2.00000
111 -17.1588 2.00000
112 -17.1541 2.00000
113 -17.1537 2.00000
114 -17.1449 2.00000
115 -17.1414 2.00000
116 -17.1286 2.00000
117 -17.1255 2.00000
118 -17.1217 2.00000
119 -17.1154 2.00000
120 -17.1136 2.00000
121 -17.1095 2.00000
122 -17.1060 2.00000
123 -17.1021 2.00000
124 -17.0962 2.00000
125 -17.0947 2.00000
126 -17.0897 2.00000
127 -17.0732 2.00000
128 -17.0641 2.00000
129 -17.0582 2.00000
130 -17.0515 2.00000
131 -17.0462 2.00000
132 -17.0368 2.00000
133 -17.0126 2.00000
134 -16.9020 2.00000
135 -16.8578 2.00000
136 -10.4497 2.00000
137 -10.4361 2.00000
138 -10.4291 2.00000
139 -10.3771 2.00000
140 -10.3618 2.00000
141 -10.3356 2.00000
142 -10.2962 2.00000
143 -10.2412 2.00000
144 -10.2074 2.00000
145 -9.2009 2.00000
146 -8.7665 2.00000
147 -8.7265 2.00000
148 -8.7002 2.00000
149 -8.6623 2.00000
150 -8.5708 2.00000
151 -8.5176 2.00000
152 -8.4157 2.00000
153 -8.3831 2.00000
154 -8.3416 2.00000
155 -8.3247 2.00000
156 -8.3102 2.00000
157 -8.2837 2.00000
158 -8.2176 2.00000
159 -8.1741 2.00000
160 -8.1497 2.00000
161 -8.1431 2.00000
162 -8.0896 2.00000
163 -8.0480 2.00000
164 -7.9603 2.00000
165 -7.9097 2.00000
166 -7.8737 2.00000
167 -7.8550 2.00000
168 -7.8492 2.00000
169 -7.8187 2.00000
170 -7.7326 2.00000
171 -7.7050 2.00000
172 -7.6464 2.00000
173 -7.5874 2.00000
174 -7.5348 2.00000
175 -7.4715 2.00000
176 -7.2691 2.00000
177 -7.2286 2.00000
178 -7.2060 2.00000
179 -7.1823 2.00000
180 -7.1378 2.00000
181 -7.1077 2.00000
182 -7.0790 2.00000
183 -7.0427 2.00000
184 -6.9505 2.00000
185 -6.9240 2.00000
186 -6.6774 2.00000
187 -6.6205 2.00000
188 -6.5949 2.00000
189 -6.5423 2.00000
190 -6.4962 2.00000
191 -6.4754 2.00000
192 -6.4553 2.00000
193 -6.4380 2.00000
194 -6.4109 2.00000
195 -6.3946 2.00000
196 -6.3756 2.00000
197 -6.2816 2.00000
198 -6.2633 2.00000
199 -6.2318 2.00000
200 -6.2008 2.00000
201 -6.1637 2.00000
202 -6.1031 2.00000
203 -6.0788 2.00000
204 -6.0529 2.00000
205 -6.0446 2.00000
206 -6.0137 2.00000
207 -5.9761 2.00000
208 -5.9287 2.00000
209 -5.9078 2.00000
210 -5.8915 2.00000
211 -5.7966 2.00000
212 -5.7588 2.00000
213 -5.7089 2.00000
214 -5.7048 2.00000
215 -5.6644 2.00000
216 -5.6008 2.00000
217 -5.4926 2.00000
218 -5.4694 2.00000
219 -5.4377 2.00000
220 -5.4000 2.00000
221 -5.3814 2.00000
222 -5.3695 2.00000
223 -5.3519 2.00000
224 -5.3437 2.00000
225 -5.3383 2.00000
226 -5.3272 2.00000
227 -5.3019 2.00000
228 -5.2799 2.00000
229 -5.2713 2.00000
230 -5.2655 2.00000
231 -5.2571 2.00000
232 -5.2433 2.00000
233 -5.2298 2.00000
234 -5.2196 2.00000
235 -5.2066 2.00000
236 -5.2024 2.00000
237 -5.2007 2.00000
238 -5.1889 2.00000
239 -5.1743 2.00000
240 -5.1547 2.00000
241 -5.1441 2.00000
242 -5.1366 2.00000
243 -5.1340 2.00000
244 -5.1206 2.00000
245 -5.1115 2.00000
246 -5.1015 2.00000
247 -5.0974 2.00000
248 -5.0895 2.00000
249 -5.0839 2.00000
250 -5.0821 2.00000
251 -5.0703 2.00000
252 -5.0566 2.00000
253 -5.0480 2.00000
254 -5.0462 2.00000
255 -5.0349 2.00000
256 -5.0306 2.00000
257 -5.0144 2.00000
258 -5.0088 2.00000
259 -4.9965 2.00000
260 -4.9846 2.00000
261 -4.9790 2.00000
262 -4.9659 2.00000
263 -4.9570 2.00000
264 -4.9498 2.00000
265 -4.9411 2.00000
266 -4.9287 2.00000
267 -4.9265 2.00000
268 -4.9099 2.00000
269 -4.8980 2.00000
270 -4.8893 2.00000
271 -4.8791 2.00000
272 -4.8670 2.00000
273 -4.8567 2.00000
274 -4.8285 2.00000
275 -4.8158 2.00000
276 -4.7896 2.00000
277 -4.7785 2.00000
278 -4.7440 2.00000
279 -4.7093 2.00000
280 -3.7135 2.00000
281 -3.6469 2.00000
282 -3.6126 2.00000
283 -3.5934 2.00000
284 -3.5606 2.00000
285 -3.5177 2.00000
286 -3.4930 2.00000
287 -3.4671 2.00000
288 -3.4563 2.00000
289 -3.4243 2.00000
290 -3.3683 2.00000
291 -3.3447 2.00000
292 -3.3318 2.00000
293 -3.3146 2.00000
294 -3.2946 2.00000
295 -3.2539 2.00000
296 -3.2467 2.00000
297 -3.1884 2.00000
298 -3.0534 2.00000
299 -3.0422 2.00000
300 -3.0414 2.00000
301 -2.9968 2.00000
302 -2.9918 2.00000
303 -2.9869 2.00000
304 -2.9791 2.00000
305 -2.9440 2.00000
306 -2.9360 2.00000
307 -2.9300 2.00000
308 -2.9179 2.00000
309 -2.9142 2.00000
310 -2.9081 2.00000
311 -2.9028 2.00000
312 -2.8821 2.00000
313 -2.8792 2.00000
314 -2.8668 2.00000
315 -2.8503 2.00000
316 -2.8443 2.00000
317 -2.8199 2.00000
318 -2.8111 2.00000
319 -2.7963 2.00000
320 -2.7831 2.00000
321 -2.7602 2.00000
322 -2.7455 2.00000
323 -2.7359 2.00000
324 -2.7309 2.00000
325 -2.7017 2.00000
326 -2.6969 2.00000
327 -2.6827 2.00000
328 -2.6568 2.00000
329 -2.6541 2.00000
330 -2.6294 2.00000
331 -2.6217 2.00000
332 -2.6052 2.00000
333 -2.6031 2.00000
334 -2.5929 2.00000
335 -2.5809 2.00000
336 -2.5672 2.00000
337 -2.5546 2.00000
338 -2.5364 2.00000
339 -2.5151 2.00000
340 -2.5105 2.00000
341 -2.5090 2.00000
342 -2.4944 2.00000
343 -2.4842 2.00000
344 -2.4762 2.00000
345 -2.4668 2.00000
346 -2.4591 2.00000
347 -2.4389 2.00000
348 -2.4354 2.00000
349 -2.4261 2.00000
350 -2.4086 2.00000
351 -2.3996 2.00000
352 -2.3909 2.00000
353 -2.3860 2.00000
354 -2.3727 2.00000
355 -2.3610 2.00000
356 -2.3401 2.00000
357 -2.3346 2.00000
358 -2.3210 2.00000
359 -2.3165 2.00000
360 -2.3126 2.00000
361 -2.2933 2.00000
362 -2.2889 2.00000
363 -2.2724 2.00000
364 -2.2525 2.00000
365 -2.2427 2.00000
366 -2.2318 2.00000
367 -2.2175 2.00000
368 -2.1969 2.00000
369 -2.1778 2.00000
370 -2.1579 2.00000
371 -2.1493 2.00000
372 -2.1391 2.00000
373 -2.1357 2.00000
374 -2.1165 2.00000
375 -2.1111 2.00000
376 -2.1028 2.00000
377 -2.0978 2.00000
378 -2.0905 2.00000
379 -2.0740 2.00000
380 -2.0711 2.00000
381 -2.0555 2.00000
382 -2.0431 2.00000
383 -2.0368 2.00000
384 -2.0309 2.00000
385 -2.0169 2.00000
386 -2.0116 2.00000
387 -1.9974 2.00000
388 -1.9922 2.00000
389 -1.9888 2.00000
390 -1.9776 2.00000
391 -1.9526 2.00000
392 -1.9466 2.00000
393 -1.9389 2.00000
394 -1.9370 2.00000
395 -1.9121 2.00000
396 -1.9027 2.00000
397 -1.8894 2.00000
398 -1.8829 2.00000
399 -1.8660 2.00000
400 -1.8577 2.00000
401 -1.8559 2.00000
402 -1.8436 2.00000
403 -1.8418 2.00000
404 -1.8340 2.00000
405 -1.8236 2.00000
406 -1.8156 2.00000
407 -1.8056 2.00000
408 -1.8018 2.00000
409 -1.7815 2.00000
410 -1.7733 2.00000
411 -1.7714 2.00000
412 -1.7668 2.00000
413 -1.7468 2.00000
414 -1.7354 2.00000
415 -1.7261 2.00000
416 -1.7089 2.00000
417 -1.7024 2.00000
418 -1.6916 2.00000
419 -1.6877 2.00000
420 -1.6822 2.00000
421 -1.6741 2.00000
422 -1.6600 2.00000
423 -1.6543 2.00000
424 -1.6403 2.00000
425 -1.6334 2.00000
426 -1.6227 2.00000
427 -1.6110 2.00000
428 -1.6022 2.00000
429 -1.5958 2.00000
430 -1.5882 2.00000
431 -1.5755 2.00000
432 -1.5744 2.00000
433 -1.5686 2.00000
434 -1.5584 2.00000
435 -1.5507 2.00000
436 -1.5296 2.00000
437 -1.5221 2.00000
438 -1.5030 2.00000
439 -1.4949 2.00000
440 -1.4758 2.00000
441 -1.4639 2.00000
442 -1.4599 2.00000
443 -1.4519 2.00000
444 -1.4213 2.00000
445 -1.4134 2.00000
446 -1.4017 2.00000
447 -1.3962 2.00000
448 -1.3743 2.00000
449 -1.3708 2.00000
450 -1.3615 2.00000
451 -1.3561 2.00000
452 -1.3440 2.00000
453 -1.3410 2.00000
454 -1.3249 2.00000
455 -1.3179 2.00000
456 -1.3109 2.00000
457 -1.2947 2.00000
458 -1.2915 2.00000
459 -1.2835 2.00000
460 -1.2622 2.00000
461 -1.2579 2.00000
462 -1.2417 2.00000
463 -1.2264 2.00000
464 -1.2197 2.00000
465 -1.2137 2.00000
466 -1.2054 2.00000
467 -1.1951 2.00000
468 -1.1897 2.00000
469 -1.1739 2.00000
470 -1.1439 2.00000
471 -1.1415 2.00000
472 -1.1257 2.00000
473 -1.1218 2.00000
474 -1.1005 2.00000
475 -1.0887 2.00000
476 -1.0799 2.00000
477 -1.0660 2.00000
478 -1.0543 2.00000
479 -1.0415 2.00000
480 -1.0273 2.00000
481 -1.0006 2.00000
482 -0.9944 2.00000
483 -0.9803 2.00000
484 -0.9646 2.00000
485 -0.9576 2.00000
486 -0.9405 2.00000
487 -0.9297 2.00000
488 -0.9089 2.00000
489 -0.9015 2.00000
490 -0.8939 2.00000
491 -0.8864 2.00000
492 -0.8856 2.00000
493 -0.8743 2.00000
494 -0.8694 2.00000
495 -0.8576 2.00000
496 -0.8385 2.00000
497 -0.8299 2.00000
498 -0.8226 2.00000
499 -0.8131 2.00000
500 -0.8059 2.00000
501 -0.7932 2.00000
502 -0.7859 2.00000
503 -0.7718 2.00000
504 -0.7618 2.00000
505 -0.7498 2.00000
506 -0.7371 2.00000
507 -0.7341 2.00000
508 -0.7272 2.00000
509 -0.7109 2.00000
510 -0.7061 2.00000
511 -0.6999 2.00000
512 -0.6838 2.00000
513 -0.6821 2.00000
514 -0.6734 2.00000
515 -0.6651 2.00000
516 -0.6575 2.00000
517 -0.6346 2.00000
518 -0.6238 2.00000
519 -0.6126 2.00000
520 -0.6056 2.00000
521 -0.6014 2.00000
522 -0.5805 2.00000
523 -0.5760 2.00000
524 -0.5663 2.00000
525 -0.5516 2.00000
526 -0.5466 2.00000
527 -0.5366 2.00000
528 -0.5194 2.00000
529 -0.5158 2.00000
530 -0.5103 2.00000
531 -0.4926 2.00000
532 -0.4838 2.00000
533 -0.4670 2.00000
534 -0.4531 2.00000
535 -0.4439 2.00000
536 -0.4328 2.00000
537 -0.4222 2.00000
538 -0.4143 2.00000
539 -0.4031 2.00000
540 -0.3971 2.00000
541 -0.3915 2.00000
542 -0.3718 2.00001
543 -0.3548 2.00001
544 -0.3470 2.00002
545 -0.3387 2.00002
546 -0.3214 2.00004
547 -0.3088 2.00006
548 -0.3057 2.00007
549 -0.2987 2.00008
550 -0.2790 2.00014
551 -0.2704 2.00018
552 -0.2661 2.00021
553 -0.2488 2.00033
554 -0.2315 2.00052
555 -0.2145 2.00080
556 -0.1921 2.00138
557 -0.1900 2.00145
558 -0.1723 2.00219
559 -0.1550 2.00320
560 -0.1421 2.00420
561 -0.1192 2.00664
562 -0.0937 2.01065
563 -0.0865 2.01208
564 -0.0775 2.01408
565 -0.0680 2.01644
566 -0.0510 2.02137
567 -0.0105 2.03674
568 -0.0047 2.03932
569 0.0238 2.05237
570 0.0982 2.06951
571 0.1211 2.05853
572 0.1275 2.05301
573 0.1677 1.98645
574 0.1757 1.96552
575 0.2041 1.86666
576 0.2236 1.77568
577 5.6918 0.00000
578 6.6932 0.00000
579 6.7118 0.00000
580 6.7311 0.00000
581 6.7569 0.00000
582 6.8301 0.00000
583 6.8925 0.00000
584 7.3453 0.00000
585 7.4169 0.00000
586 7.4298 0.00000
587 7.4570 0.00000
588 7.4677 0.00000
589 7.4896 0.00000
590 7.5158 0.00000
591 7.5325 0.00000
592 7.5439 0.00000
593 7.5670 0.00000
594 7.6029 0.00000
595 7.6601 0.00000
596 7.8804 0.00000
597 7.9373 0.00000
598 7.9801 0.00000
599 7.9980 0.00000
600 8.0286 0.00000
601 8.0725 0.00000
602 8.0954 0.00000
603 8.1307 0.00000
604 8.1442 0.00000
605 8.1649 0.00000
606 8.2055 0.00000
607 8.2344 0.00000
608 8.2643 0.00000
609 8.2837 0.00000
610 8.3286 0.00000
611 8.3337 0.00000
612 8.3801 0.00000
613 8.3974 0.00000
614 8.4400 0.00000
615 8.4587 0.00000
616 8.4851 0.00000
617 8.5235 0.00000
618 8.5298 0.00000
619 8.5422 0.00000
620 8.5843 0.00000
621 8.5987 0.00000
622 8.6368 0.00000
623 8.6442 0.00000
624 8.6619 0.00000
625 8.6884 0.00000
626 8.7118 0.00000
627 8.7299 0.00000
628 8.7460 0.00000
629 8.7734 0.00000
630 8.7883 0.00000
631 8.7953 0.00000
632 8.8275 0.00000
633 8.8532 0.00000
634 8.8696 0.00000
635 8.8985 0.00000
636 8.9018 0.00000
637 8.9260 0.00000
638 8.9526 0.00000
639 8.9718 0.00000
640 8.9808 0.00000
641 9.0022 0.00000
642 9.0140 0.00000
643 9.0506 0.00000
644 9.0624 0.00000
645 9.0772 0.00000
646 9.0851 0.00000
647 9.0861 0.00000
648 9.1221 0.00000
649 9.1448 0.00000
650 9.1658 0.00000
651 9.1723 0.00000
652 9.1941 0.00000
653 9.2129 0.00000
654 9.2269 0.00000
655 9.2346 0.00000
656 9.2522 0.00000
657 9.2635 0.00000
658 9.2893 0.00000
659 9.2973 0.00000
660 9.3095 0.00000
661 9.3292 0.00000
662 9.3369 0.00000
663 9.3459 0.00000
664 9.3618 0.00000
665 9.3731 0.00000
666 9.3940 0.00000
667 9.4041 0.00000
668 9.4268 0.00000
669 9.4381 0.00000
670 9.4586 0.00000
671 9.4723 0.00000
672 9.4826 0.00000
673 9.5012 0.00000
674 9.5148 0.00000
675 9.5253 0.00000
676 9.5364 0.00000
677 9.5516 0.00000
678 9.5642 0.00000
679 9.5722 0.00000
680 9.5924 0.00000
681 9.6074 0.00000
682 9.6158 0.00000
683 9.6284 0.00000
684 9.6417 0.00000
685 9.6506 0.00000
686 9.6650 0.00000
687 9.6806 0.00000
688 9.6988 0.00000
689 9.7114 0.00000
690 9.7344 0.00000
691 9.7474 0.00000
692 9.7525 0.00000
693 9.7668 0.00000
694 9.7715 0.00000
695 9.7907 0.00000
696 9.8086 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.907 26.382 0.000 -0.001 -0.001 0.000 -0.002 -0.001
26.382 36.818 0.000 -0.002 -0.001 0.000 -0.003 -0.001
0.000 0.000 4.236 -0.000 0.000 7.899 -0.000 0.000
-0.001 -0.002 -0.000 4.236 -0.000 -0.000 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
0.000 0.000 7.899 -0.000 0.000 14.737 -0.001 0.000
-0.002 -0.003 -0.000 7.898 -0.000 -0.001 14.737 -0.001
-0.001 -0.001 0.000 -0.000 7.898 0.000 -0.001 14.736
total augmentation occupancy for first ion, spin component: 1
13.152 -6.955 0.173 0.184 0.218 -0.068 -0.073 -0.086
-6.955 3.807 -0.111 -0.108 -0.134 0.041 0.041 0.051
0.173 -0.111 5.998 0.048 -0.264 -1.974 -0.013 0.102
0.184 -0.108 0.048 6.386 -0.168 -0.013 -2.131 0.061
0.218 -0.134 -0.264 -0.168 5.774 0.102 0.060 -1.887
-0.068 0.041 -1.974 -0.013 0.102 0.669 0.005 -0.039
-0.073 0.041 -0.013 -2.131 0.060 0.005 0.730 -0.023
-0.086 0.051 0.102 0.061 -1.887 -0.039 -0.023 0.636
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13823.26238-13502.56448-11160.40877 176.49280 352.62618 151.41174
Hartree 9378.31218 9492.76046 10046.45715 75.54945 173.88981 64.45102
E(xc) -5307.62409 -5306.93534 -5304.14161 0.13196 0.35256 0.17619
Local -12378.86732-12769.24903-15463.41706 -244.94665 -503.84053 -202.94813
n-local -1146.72315 -1148.62658 -1062.83376 3.94598 3.10467 1.33068
augment 587.70710 586.38342 567.21542 -0.72142 -1.62522 -0.91891
Kinetic 21245.26297 21197.71373 20842.27578 -11.18872 -38.76255 -20.10703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.5486846 -21.8718132 -106.2068595 -0.7366126 -14.2550828 -6.6044556
in kB -8.3010151 -10.9711590 -53.2746112 -0.3694935 -7.1505174 -3.3128727
external PRESSURE = -24.1822618 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.105E+00 -.131E+02 0.108E+02 0.551E+00 0.133E+02 -.102E+02 -.579E+00 -.208E+00 -.731E+00 0.737E-03 -.767E-03 0.169E-02
0.646E+01 -.818E+01 -.266E+01 -.738E+01 0.935E+01 0.335E+01 0.103E+01 -.110E+01 -.683E+00 -.301E-02 -.238E-02 0.190E-02
0.419E+01 0.508E+00 0.234E+01 -.413E+01 -.276E+00 -.224E+01 -.172E-02 -.352E+00 -.679E-02 0.213E-03 -.237E-02 0.313E-02
0.148E+02 -.361E+01 -.126E+02 -.149E+02 0.349E+01 0.121E+02 0.253E+00 0.224E+00 0.630E+00 -.100E-02 -.310E-02 0.203E-02
0.462E+02 -.363E+01 0.393E+02 -.476E+02 0.196E+01 -.416E+02 0.130E+01 0.169E+01 0.247E+01 -.128E-02 -.440E-02 -.325E-02
0.817E+01 -.525E+02 0.419E+02 -.102E+02 0.543E+02 -.451E+02 0.204E+01 -.177E+01 0.306E+01 0.349E-03 -.866E-03 -.156E-02
-.272E+00 0.125E+02 0.930E+01 0.669E+00 -.113E+02 -.829E+01 -.300E+00 -.117E+01 -.100E+01 0.630E-03 -.382E-02 -.241E-02
-.985E+01 0.548E+02 -.215E+02 0.799E+01 -.585E+02 0.223E+02 0.181E+01 0.358E+01 -.866E+00 -.303E-03 -.219E-02 -.132E-02
0.568E+00 0.666E+01 0.274E+01 -.947E+00 -.643E+01 -.269E+01 0.375E+00 -.641E-01 -.138E+00 0.111E-02 -.763E-03 0.500E-03
0.558E+02 0.121E+02 -.534E+02 -.570E+02 -.969E+01 0.553E+02 0.118E+01 -.235E+01 -.175E+01 -.633E-03 -.105E-02 -.288E-03
0.118E+02 0.357E+01 0.406E+01 -.108E+02 -.300E+01 -.386E+01 -.933E+00 -.590E+00 -.212E+00 0.674E-03 0.966E-03 0.233E-02
0.108E+02 -.107E+02 -.405E+01 -.112E+02 0.902E+01 0.342E+01 0.347E+00 0.171E+01 0.513E+00 -.764E-04 0.193E-02 0.204E-02
-.657E+02 0.332E+00 0.253E+02 0.689E+02 -.307E+00 -.252E+02 -.325E+01 0.157E+00 -.251E-01 -.274E-03 -.111E-02 -.177E-02
0.913E+01 0.147E+02 -.143E+01 -.878E+01 -.149E+02 0.964E+00 -.255E+00 0.281E+00 0.420E+00 0.104E-02 -.530E-03 -.163E-03
-.652E+01 0.771E+01 -.304E+00 0.653E+01 -.741E+01 -.509E+00 -.854E-01 -.492E+00 0.826E+00 0.828E-03 0.395E-02 -.132E-02
0.132E+02 -.710E+01 -.275E+01 -.134E+02 0.585E+01 0.265E+01 0.190E+00 0.121E+01 -.958E-01 0.821E-03 0.187E-02 -.807E-03
-.501E+02 0.959E+01 0.260E+02 0.538E+02 -.869E+01 -.271E+02 -.367E+01 -.773E+00 0.725E+00 0.730E-03 0.131E-02 0.955E-03
0.427E+02 0.127E+01 -.414E+02 -.449E+02 0.111E+01 0.442E+02 0.215E+01 -.234E+01 -.269E+01 -.178E-02 0.415E-02 0.345E-02
-.531E+01 0.199E+01 -.934E+01 0.447E+01 -.173E+01 0.814E+01 0.841E+00 -.456E+00 0.112E+01 0.572E-03 0.146E-02 0.496E-02
0.258E+02 0.106E+01 -.666E+01 -.242E+02 -.185E+01 0.531E+01 -.159E+01 0.770E+00 0.140E+01 -.158E-02 0.129E-02 0.519E-02
-.496E+02 0.701E+01 0.256E+02 0.539E+02 -.596E+01 -.264E+02 -.422E+01 -.110E+01 0.861E+00 0.165E-02 0.602E-02 -.134E-02
0.485E+02 0.295E+01 -.421E+02 -.502E+02 -.143E+00 0.443E+02 0.166E+01 -.278E+01 -.203E+01 0.530E-03 0.688E-03 -.255E-02
-.129E+01 -.945E+01 0.255E+01 0.533E+00 0.962E+01 -.336E+01 0.848E+00 -.191E+00 0.865E+00 0.144E-03 -.340E-03 -.584E-02
0.786E+01 -.421E+01 -.313E+01 -.750E+01 0.310E+01 0.328E+01 -.238E+00 0.104E+01 0.556E-01 -.296E-03 0.543E-03 -.360E-02
0.994E+01 -.166E+02 0.157E+02 -.868E+01 0.162E+02 -.149E+02 -.136E+01 0.298E+00 -.882E+00 -.825E-03 0.224E-03 -.132E-03
-.130E+02 -.182E+00 0.311E+01 0.120E+02 0.544E+00 -.208E+01 0.936E+00 -.281E+00 -.908E+00 0.104E-02 -.114E-02 0.184E-02
0.292E+01 0.632E+00 0.967E+01 -.331E+01 -.928E+00 -.963E+01 0.373E+00 0.253E+00 -.189E+00 -.715E-03 -.988E-03 0.294E-03
0.228E+01 0.298E+01 0.486E+01 -.186E+01 -.274E+01 -.491E+01 -.411E+00 -.114E+00 0.114E+00 -.933E-05 -.181E-02 0.147E-02
0.139E+02 -.891E+01 -.924E+01 -.127E+02 0.952E+01 0.920E+01 -.133E+01 -.566E+00 0.176E+00 -.178E-02 -.250E-02 -.638E-03
0.234E+01 -.508E+02 0.530E+02 -.486E+01 0.523E+02 -.554E+02 0.236E+01 -.154E+01 0.237E+01 -.893E-03 -.375E-04 -.140E-02
0.110E+02 0.121E+02 -.286E+01 -.108E+02 -.118E+02 0.395E+01 -.719E-01 -.411E+00 -.995E+00 -.423E-04 -.229E-02 -.783E-03
-.163E+01 0.592E+02 -.289E+02 0.379E+00 -.634E+02 0.292E+02 0.126E+01 0.401E+01 -.469E+00 -.574E-03 -.105E-02 -.696E-03
-.532E+01 0.225E+01 -.328E+01 0.482E+01 -.220E+01 0.244E+01 0.449E+00 0.386E-02 0.807E+00 -.272E-04 -.575E-03 -.255E-03
0.945E+01 0.808E+01 -.438E+01 -.789E+01 -.745E+01 0.307E+01 -.157E+01 -.415E+00 0.126E+01 0.751E-03 -.991E-03 0.329E-03
-.204E+02 0.106E+02 -.367E+02 0.229E+02 -.124E+02 0.399E+02 -.249E+01 0.180E+01 -.304E+01 -.387E-03 0.421E-03 0.504E-03
0.493E+02 -.108E+02 0.259E+02 -.533E+02 0.873E+01 -.272E+02 0.387E+01 0.185E+01 0.130E+01 -.263E-03 0.501E-03 0.850E-03
-.413E+01 0.675E+01 -.724E+00 0.293E+01 -.725E+01 0.471E+00 0.121E+01 0.494E+00 0.159E+00 -.338E-03 0.252E-03 0.326E-03
-.841E+01 0.154E+02 -.960E+01 0.819E+01 -.157E+02 0.913E+01 0.921E-01 0.334E+00 0.519E+00 -.150E-02 -.377E-03 -.587E-03
0.156E+02 0.250E+01 0.335E+00 -.151E+02 -.233E+01 0.141E+00 -.536E+00 -.254E+00 -.451E+00 -.322E-03 0.270E-02 -.767E-03
0.170E+01 0.480E+01 -.131E+01 -.158E+01 -.514E+01 0.141E+01 -.683E-01 0.349E+00 -.105E+00 -.737E-03 0.733E-03 -.625E-03
0.673E+01 -.537E+01 -.500E+01 -.661E+01 0.393E+01 0.466E+01 -.174E+00 0.134E+01 0.135E+00 -.467E-03 0.230E-03 -.352E-03
-.513E+01 0.368E+01 0.103E+02 0.480E+01 -.396E+01 -.994E+01 0.286E+00 0.254E+00 -.439E+00 -.622E-03 0.212E-02 0.235E-02
-.143E+01 0.527E+01 0.612E+01 0.300E+00 -.401E+01 -.589E+01 0.116E+01 -.128E+01 -.345E+00 -.155E-02 0.853E-03 0.257E-02
0.104E+02 0.594E+01 -.971E+01 -.885E+01 -.569E+01 0.870E+01 -.145E+01 -.323E+00 0.954E+00 -.756E-03 0.135E-02 0.299E-02
0.943E+01 0.309E+01 0.351E+00 -.880E+01 -.284E+01 -.727E+00 -.684E+00 -.289E+00 0.235E+00 -.272E-02 0.243E-02 -.482E-03
-.263E+01 0.434E+01 0.142E+01 0.339E+01 -.478E+01 -.119E+01 -.802E+00 0.418E+00 -.276E+00 -.704E-03 0.214E-03 -.204E-02
0.242E+01 -.147E+02 -.300E+01 -.239E+01 0.146E+02 0.284E+01 0.402E-01 0.309E+00 0.221E+00 -.170E-02 -.246E-03 -.262E-02
-.246E+01 -.105E+02 0.301E+01 0.294E+01 0.103E+02 -.184E+01 -.458E+00 0.188E+00 -.108E+01 -.801E-03 0.226E-03 -.268E-02
-.203E+01 -.134E+02 0.108E+02 0.298E+01 0.135E+02 -.104E+02 -.991E+00 -.279E+00 -.526E+00 0.871E-04 -.246E-03 0.652E-03
-.638E+02 0.101E+01 -.253E+02 0.674E+02 -.185E+01 0.267E+02 -.342E+01 0.873E+00 -.122E+01 0.298E-02 -.199E-02 0.212E-02
-.470E+01 -.291E+01 0.974E+01 0.487E+01 0.280E+01 -.953E+01 -.131E+00 0.110E+00 -.189E+00 0.599E-03 -.132E-02 0.188E-02
-.147E+02 0.263E+00 0.652E+00 0.144E+02 -.102E+01 -.387E+00 0.421E+00 0.913E+00 -.141E+00 0.136E-02 -.318E-02 0.309E-02
-.385E+01 -.483E+01 -.113E+02 0.544E+01 0.508E+01 0.109E+02 -.166E+01 -.255E+00 0.628E+00 0.192E-02 -.224E-02 -.198E-02
-.710E+01 -.588E+02 0.419E+02 0.462E+01 0.598E+02 -.445E+02 0.243E+01 -.101E+01 0.247E+01 0.518E-03 -.105E-02 -.162E-02
-.315E+01 0.171E+02 -.277E+01 0.297E+01 -.164E+02 0.437E+01 0.261E+00 -.605E+00 -.153E+01 -.222E-03 -.229E-02 -.201E-02
-.207E+02 0.543E+02 -.286E+02 0.189E+02 -.578E+02 0.287E+02 0.178E+01 0.334E+01 -.152E+00 -.142E-03 -.240E-02 -.236E-02
-.741E+01 0.475E+01 0.143E+01 0.720E+01 -.473E+01 -.131E+01 0.195E+00 0.837E-01 -.219E+00 -.610E-03 -.484E-03 0.139E-03
-.157E+02 0.153E+02 -.260E+01 0.169E+02 -.150E+02 0.168E+01 -.117E+01 -.323E+00 0.112E+01 0.784E-03 -.205E-02 -.358E-03
0.106E+01 0.436E+01 0.843E+01 -.893E+00 -.357E+01 -.808E+01 -.279E+00 -.801E+00 -.333E+00 -.127E-04 0.456E-03 0.129E-02
-.123E+02 -.371E+01 0.428E+01 0.115E+02 0.296E+01 -.443E+01 0.688E+00 0.667E+00 0.235E+00 0.461E-03 0.255E-03 0.167E-02
-.225E+02 -.720E+01 -.797E+01 0.211E+02 0.573E+01 0.750E+01 0.134E+01 0.137E+01 0.478E+00 0.469E-04 -.750E-03 -.664E-03
-.749E+01 0.138E+02 0.244E+00 0.742E+01 -.136E+02 -.396E-01 -.481E-01 -.670E-01 -.316E+00 -.101E-03 -.332E-03 -.117E-04
-.436E+01 0.471E+01 -.121E+01 0.447E+01 -.400E+01 0.175E+01 -.791E-01 -.733E+00 -.535E+00 -.576E-03 0.167E-02 -.796E-03
-.349E+01 0.990E+01 -.112E+02 0.417E+01 -.931E+01 0.106E+02 -.600E+00 -.575E+00 0.515E+00 -.420E-03 0.193E-02 -.101E-02
-.541E+02 0.764E-01 0.200E+02 0.586E+02 0.135E+01 -.211E+02 -.464E+01 -.129E+01 0.895E+00 -.489E-03 0.175E-03 0.123E-03
-.184E+02 0.168E+01 0.762E+01 0.183E+02 -.138E+01 -.695E+01 -.154E-02 -.313E+00 -.620E+00 0.227E-02 0.442E-02 0.229E-02
-.139E+02 -.502E+01 0.134E+01 0.130E+02 0.472E+01 -.181E+01 0.930E+00 0.164E+00 0.426E+00 0.101E-02 0.101E-02 0.293E-02
0.153E+01 0.345E+01 -.367E+01 -.321E+00 -.239E+01 0.379E+01 -.112E+01 -.108E+01 -.184E+00 0.210E-02 0.318E-02 0.426E-02
-.719E+01 -.824E+01 -.173E+01 0.760E+01 0.786E+01 0.189E+01 -.371E+00 0.391E+00 -.176E+00 0.114E-02 0.327E-02 -.356E-03
0.211E+02 -.102E+02 -.332E+02 -.229E+02 0.115E+02 0.369E+02 0.176E+01 -.117E+01 -.374E+01 0.351E-03 0.329E-03 -.242E-02
-.401E+01 -.137E+02 -.736E+01 0.401E+01 0.134E+02 0.652E+01 0.119E+00 0.369E+00 0.942E+00 0.108E-02 0.471E-03 -.281E-02
0.828E+01 0.657E+01 0.905E+01 -.682E+01 -.637E+01 -.829E+01 -.152E+01 -.127E+00 -.640E+00 0.145E-02 0.107E-02 -.458E-02
0.762E+01 -.589E+02 -.586E+02 -.957E+01 0.712E+02 0.724E+02 0.197E+01 -.122E+02 -.139E+02 0.347E-03 0.103E-02 0.705E-02
-.294E+01 0.235E+02 0.523E+02 0.838E+01 -.339E+02 -.679E+02 -.541E+01 0.104E+02 0.156E+02 -.439E-02 -.456E-02 0.471E-02
-.953E+01 -.478E+02 0.785E+02 0.122E+02 0.595E+02 -.934E+02 -.263E+01 -.117E+02 0.150E+02 0.318E-03 -.935E-03 0.478E-02
0.387E+02 0.343E+02 -.101E+03 -.397E+02 -.445E+02 0.117E+03 0.915E+00 0.101E+02 -.159E+02 -.186E-02 -.644E-02 -.316E-03
0.639E+02 -.958E+01 0.775E+02 -.776E+02 0.122E+02 -.938E+02 0.136E+02 -.255E+01 0.163E+02 -.111E-02 -.360E-02 0.243E-02
0.549E+02 0.228E+02 -.819E+02 -.681E+02 -.286E+02 0.975E+02 0.131E+02 0.580E+01 -.157E+02 -.168E-02 -.428E-02 0.362E-02
-.107E+01 -.767E+02 -.552E+02 0.110E+02 0.901E+02 0.681E+02 -.993E+01 -.134E+02 -.129E+02 -.341E-02 -.624E-02 -.149E-02
-.420E+02 -.610E+02 -.315E+02 0.579E+02 0.706E+02 0.430E+02 -.159E+02 -.955E+01 -.116E+02 -.124E-02 -.344E-02 -.817E-02
0.236E+02 -.206E+02 0.699E+02 -.282E+02 0.271E+02 -.812E+02 0.455E+01 -.664E+01 0.112E+02 0.608E-03 -.102E-01 -.711E-02
0.578E+01 0.963E+02 -.716E+02 -.512E+01 -.111E+03 0.887E+02 -.624E+00 0.148E+02 -.170E+02 0.194E-02 -.134E-02 0.768E-03
0.492E+02 0.297E+02 0.348E+02 -.594E+02 -.318E+02 -.456E+02 0.999E+01 0.210E+01 0.109E+02 -.575E-03 -.507E-02 -.182E-02
0.330E+02 -.181E+02 -.661E+02 -.424E+02 0.265E+02 0.806E+02 0.928E+01 -.843E+01 -.146E+02 0.163E-02 -.486E-02 -.129E-02
-.404E+02 -.403E+01 -.447E+02 0.523E+02 -.196E+01 0.603E+02 -.120E+02 0.602E+01 -.155E+02 0.387E-03 -.209E-03 0.208E-02
-.321E+02 -.383E+02 0.883E+02 0.438E+02 0.397E+02 -.104E+03 -.115E+02 -.135E+01 0.155E+02 0.221E-02 -.101E-02 0.107E-02
-.312E+01 -.255E+02 -.527E+02 0.516E+01 0.354E+02 0.657E+02 -.206E+01 -.100E+02 -.130E+02 0.309E-03 -.307E-02 0.312E-02
0.227E+02 0.681E+02 0.599E+02 -.198E+02 -.822E+02 -.778E+02 -.288E+01 0.141E+02 0.178E+02 -.217E-03 -.244E-03 0.123E-04
0.702E+01 -.395E+02 0.655E+02 -.772E+01 0.507E+02 -.796E+02 0.748E+00 -.113E+02 0.142E+02 0.554E-03 -.118E-02 0.112E-02
0.320E+02 0.193E+02 -.832E+02 -.324E+02 -.303E+02 0.978E+02 0.386E+00 0.110E+02 -.147E+02 -.409E-04 0.726E-02 0.333E-02
0.449E+02 -.493E+02 0.791E+02 -.582E+02 0.601E+02 -.963E+02 0.132E+02 -.108E+02 0.172E+02 -.150E-02 0.161E-03 0.233E-02
0.565E+02 0.256E+02 -.901E+02 -.706E+02 -.318E+02 0.109E+03 0.141E+02 0.619E+01 -.192E+02 0.270E-03 0.135E-02 0.269E-02
-.106E+03 0.336E+02 0.796E+02 0.122E+03 -.372E+02 -.985E+02 -.165E+02 0.372E+01 0.189E+02 -.154E-02 -.504E-02 -.338E-02
-.277E+02 -.958E+01 -.180E+02 0.287E+02 0.167E+02 0.259E+02 -.102E+01 -.735E+01 -.793E+01 0.976E-03 -.477E-02 -.137E-02
0.102E+02 0.507E+02 0.699E+02 -.935E+01 -.629E+02 -.861E+02 -.878E+00 0.121E+02 0.162E+02 0.174E-02 0.646E-03 -.392E-03
0.351E+02 -.138E+02 0.549E+02 -.510E+02 0.191E+02 -.668E+02 0.160E+02 -.524E+01 0.119E+02 0.499E-03 0.415E-02 -.267E-02
0.472E+02 0.225E+02 -.877E+02 -.517E+02 -.331E+02 0.104E+03 0.447E+01 0.106E+02 -.159E+02 0.941E-03 0.828E-03 -.241E-02
0.639E+02 -.164E+02 0.695E+02 -.766E+02 0.213E+02 -.837E+02 0.127E+02 -.486E+01 0.140E+02 0.118E-02 0.448E-02 -.209E-02
0.408E+02 0.421E+02 -.550E+02 -.517E+02 -.515E+02 0.669E+02 0.109E+02 0.948E+01 -.120E+02 0.201E-02 0.347E-02 -.102E-02
-.312E+02 -.158E+02 -.656E+02 0.447E+02 0.230E+02 0.807E+02 -.135E+02 -.728E+01 -.151E+02 0.833E-03 -.121E-03 0.730E-03
-.411E+02 0.256E+02 0.699E+02 0.540E+02 -.286E+02 -.862E+02 -.128E+02 0.293E+01 0.164E+02 0.151E-02 -.496E-03 0.129E-02
-.250E+02 -.455E+02 -.456E+02 0.307E+02 0.567E+02 0.614E+02 -.583E+01 -.113E+02 -.157E+02 0.120E-02 0.271E-03 0.443E-02
-.144E+01 0.617E+02 0.505E+02 0.838E+01 -.741E+02 -.669E+02 -.701E+01 0.124E+02 0.164E+02 -.190E-02 0.380E-02 0.728E-02
0.289E+02 -.140E+02 0.581E+02 -.394E+02 0.206E+02 -.717E+02 0.104E+02 -.645E+01 0.137E+02 0.170E-02 0.382E-02 0.543E-02
0.307E+02 0.234E+02 -.610E+02 -.341E+02 -.330E+02 0.742E+02 0.333E+01 0.957E+01 -.133E+02 -.380E-02 -.798E-03 0.595E-02
0.727E+02 -.315E+02 0.839E+02 -.875E+02 0.396E+02 -.103E+03 0.148E+02 -.823E+01 0.190E+02 -.250E-02 0.126E-02 0.699E-02
0.490E+02 0.349E+02 -.707E+02 -.601E+02 -.421E+02 0.851E+02 0.111E+02 0.730E+01 -.145E+02 -.467E-03 0.308E-02 0.925E-02
-.861E+02 0.912E+01 0.746E+02 0.101E+03 -.110E+02 -.906E+02 -.145E+02 0.179E+01 0.160E+02 0.220E-02 0.809E-02 0.180E-02
-.580E+02 -.269E+02 -.252E+02 0.677E+02 0.338E+02 0.359E+02 -.969E+01 -.663E+01 -.108E+02 0.225E-02 0.108E-01 -.540E-02
-.169E+02 0.621E+02 0.671E+02 0.256E+02 -.777E+02 -.855E+02 -.875E+01 0.156E+02 0.184E+02 -.298E-03 0.281E-02 -.648E-02
0.607E+02 -.139E+02 0.522E+02 -.778E+02 0.178E+02 -.620E+02 0.171E+02 -.397E+01 0.971E+01 0.256E-02 0.485E-02 -.638E-02
-.264E+02 0.462E+01 -.613E+02 0.343E+02 -.167E+02 0.766E+02 -.793E+01 0.120E+02 -.154E+02 0.185E-03 -.184E-03 -.404E-02
0.523E+02 -.550E+02 0.622E+02 -.669E+02 0.646E+02 -.777E+02 0.148E+02 -.966E+01 0.154E+02 -.218E-02 -.165E-03 -.633E-02
0.555E+02 0.418E+02 -.711E+02 -.686E+02 -.511E+02 0.865E+02 0.130E+02 0.927E+01 -.156E+02 -.172E-02 0.146E-02 -.846E-02
-.586E+02 0.642E+02 0.490E+02 0.709E+02 -.780E+02 -.608E+02 -.121E+02 0.139E+02 0.119E+02 0.236E-02 0.106E-02 -.155E-02
0.102E+02 -.655E+02 -.630E+02 -.109E+02 0.787E+02 0.802E+02 0.714E+00 -.133E+02 -.171E+02 -.202E-02 0.482E-03 0.326E-02
-.114E+01 0.380E+02 0.748E+02 0.530E+00 -.511E+02 -.912E+02 0.636E+00 0.131E+02 0.164E+02 -.444E-04 -.190E-02 0.356E-02
-.146E+02 -.464E+02 0.855E+02 0.198E+02 0.584E+02 -.101E+03 -.521E+01 -.119E+02 0.159E+02 -.296E-03 0.282E-03 0.946E-03
0.695E+01 0.498E+02 -.652E+02 -.863E+01 -.627E+02 0.810E+02 0.162E+01 0.127E+02 -.161E+02 0.572E-03 -.531E-02 -.267E-03
0.370E+02 -.291E+02 0.726E+02 -.485E+02 0.360E+02 -.863E+02 0.114E+02 -.695E+01 0.137E+02 0.181E-02 -.231E-02 0.154E-02
0.443E+02 0.372E+01 -.604E+02 -.566E+02 -.406E+01 0.758E+02 0.123E+02 0.309E+00 -.153E+02 -.359E-03 -.158E-02 0.121E-02
-.456E+02 -.495E+02 -.795E+02 0.600E+02 0.600E+02 0.948E+02 -.144E+02 -.106E+02 -.153E+02 0.495E-03 -.428E-02 -.976E-04
-.228E+02 0.242E+02 0.505E+02 0.353E+02 -.347E+02 -.633E+02 -.125E+02 0.105E+02 0.127E+02 -.476E-02 -.242E-02 0.114E-03
-.107E+02 -.589E+02 -.785E+02 0.155E+02 0.701E+02 0.939E+02 -.488E+01 -.112E+02 -.154E+02 -.323E-02 -.238E-02 -.382E-02
0.233E+02 -.360E+02 0.449E+02 -.249E+02 0.457E+02 -.577E+02 0.150E+01 -.964E+01 0.129E+02 -.281E-03 -.600E-02 -.274E-02
-.976E+01 0.994E+02 -.749E+02 0.113E+02 -.115E+03 0.915E+02 -.156E+01 0.153E+02 -.164E+02 -.962E-03 0.341E-03 0.825E-03
0.374E+02 0.501E+02 0.259E+02 -.475E+02 -.562E+02 -.375E+02 0.999E+01 0.603E+01 0.117E+02 -.904E-03 -.370E-02 -.200E-02
0.272E+02 -.257E+02 -.633E+02 -.327E+02 0.395E+02 0.751E+02 0.542E+01 -.137E+02 -.119E+02 -.128E-03 -.224E-02 -.160E-03
-.495E+02 -.123E+02 -.387E+02 0.638E+02 0.802E+01 0.552E+02 -.142E+02 0.431E+01 -.166E+02 -.150E-02 -.172E-03 0.283E-03
-.936E+01 -.418E+02 0.862E+02 0.187E+02 0.441E+02 -.994E+02 -.921E+01 -.216E+01 0.132E+02 -.230E-03 -.335E-03 -.365E-04
0.917E+00 -.253E+02 -.466E+02 -.173E+01 0.363E+02 0.595E+02 0.902E+00 -.111E+02 -.128E+02 -.163E-02 -.219E-02 -.144E-03
-.287E+02 0.253E+02 0.828E+02 0.376E+02 -.332E+02 -.983E+02 -.890E+01 0.785E+01 0.154E+02 -.363E-03 -.405E-03 0.123E-02
0.259E+02 -.479E+02 0.562E+02 -.324E+02 0.614E+02 -.732E+02 0.653E+01 -.136E+02 0.170E+02 0.196E-03 -.163E-02 -.236E-02
0.265E+02 0.436E+02 -.357E+02 -.302E+02 -.552E+02 0.493E+02 0.363E+01 0.117E+02 -.137E+02 -.156E-02 0.413E-02 0.335E-02
0.743E+02 -.298E+02 0.703E+02 -.891E+02 0.385E+02 -.855E+02 0.148E+02 -.866E+01 0.152E+02 0.575E-03 0.592E-03 0.672E-03
-.361E+02 -.741E+00 -.856E+02 0.492E+02 0.347E+01 0.104E+03 -.132E+02 -.266E+01 -.180E+02 -.119E-03 -.685E-03 0.155E-02
-.206E+02 0.268E+02 0.703E+02 0.345E+02 -.292E+02 -.905E+02 -.140E+02 0.233E+01 0.204E+02 -.825E-03 -.170E-02 0.129E-04
0.612E+02 -.860E+01 -.395E+02 -.726E+02 0.185E+02 0.480E+02 0.114E+02 -.985E+01 -.854E+01 0.671E-04 -.170E-02 0.445E-03
-.261E+02 0.538E+02 0.631E+02 0.308E+02 -.664E+02 -.795E+02 -.464E+01 0.126E+02 0.164E+02 -.137E-02 0.617E-03 -.314E-04
0.779E+01 -.412E+02 0.637E+02 -.663E+01 0.549E+02 -.787E+02 -.123E+01 -.137E+02 0.150E+02 -.938E-03 0.414E-02 0.280E-03
0.276E+02 0.426E+02 -.755E+02 -.350E+02 -.543E+02 0.919E+02 0.734E+01 0.117E+02 -.165E+02 -.153E-02 -.271E-03 -.216E-02
0.408E+02 -.148E+02 0.649E+02 -.538E+02 0.206E+02 -.799E+02 0.130E+02 -.577E+01 0.150E+02 -.985E-03 0.292E-02 -.455E-03
0.528E+02 0.459E+02 -.620E+02 -.659E+02 -.557E+02 0.762E+02 0.131E+02 0.984E+01 -.142E+02 -.507E-03 0.229E-02 -.741E-03
-.511E+02 -.209E+02 -.777E+02 0.640E+02 0.294E+02 0.927E+02 -.128E+02 -.858E+01 -.151E+02 -.727E-03 -.752E-03 -.864E-03
-.416E+02 0.475E+02 0.745E+02 0.562E+02 -.545E+02 -.924E+02 -.147E+02 0.704E+01 0.180E+02 0.788E-03 0.243E-04 -.428E-03
-.363E+02 -.200E+02 -.942E+02 0.452E+02 0.298E+02 0.112E+03 -.882E+01 -.974E+01 -.183E+02 -.163E-02 0.102E-02 0.131E-02
-.514E+01 0.467E+02 0.696E+02 0.656E+01 -.575E+02 -.848E+02 -.147E+01 0.109E+02 0.151E+02 -.435E-03 0.261E-02 0.426E-02
0.125E+02 -.319E+02 0.653E+02 -.136E+02 0.424E+02 -.794E+02 0.112E+01 -.105E+02 0.141E+02 -.189E-02 0.287E-02 0.121E-02
0.879E+01 0.411E+02 -.772E+02 -.126E+02 -.525E+02 0.948E+02 0.383E+01 0.114E+02 -.176E+02 0.147E-02 0.991E-03 0.360E-02
0.300E+02 -.494E+02 0.489E+02 -.425E+02 0.619E+02 -.609E+02 0.124E+02 -.125E+02 0.121E+02 0.383E-03 0.748E-03 0.435E-02
0.485E+02 0.310E+02 -.704E+02 -.632E+02 -.382E+02 0.862E+02 0.146E+02 0.722E+01 -.157E+02 -.285E-02 0.109E-02 0.506E-02
-.472E+02 -.175E+02 -.763E+02 0.623E+02 0.218E+02 0.938E+02 -.151E+02 -.434E+01 -.175E+02 -.265E-02 0.397E-02 0.372E-03
-.782E+01 0.369E+02 0.706E+02 0.204E+02 -.452E+02 -.861E+02 -.125E+02 0.830E+01 0.154E+02 -.480E-02 0.520E-02 0.220E-02
0.150E+02 -.429E+02 -.725E+02 -.155E+02 0.560E+02 0.900E+02 0.542E+00 -.131E+02 -.175E+02 -.182E-02 0.463E-02 -.308E-02
-.219E+02 0.367E+02 0.788E+02 0.253E+02 -.507E+02 -.968E+02 -.341E+01 0.140E+02 0.180E+02 -.181E-02 0.153E-02 -.482E-02
0.148E+02 -.503E+02 0.696E+02 -.172E+02 0.618E+02 -.866E+02 0.250E+01 -.115E+02 0.168E+02 -.473E-02 0.207E-04 -.289E-02
-.154E+02 0.688E+01 -.580E+02 0.189E+02 -.195E+02 0.760E+02 -.342E+01 0.127E+02 -.180E+02 -.757E-03 0.514E-03 -.350E-02
0.294E+02 -.472E+02 0.463E+02 -.406E+02 0.542E+02 -.582E+02 0.112E+02 -.706E+01 0.119E+02 0.309E-04 0.821E-03 -.449E-02
0.409E+02 0.765E+01 -.664E+02 -.531E+02 -.139E+02 0.810E+02 0.122E+02 0.628E+01 -.146E+02 -.236E-02 0.691E-03 -.408E-02
-.271E+02 -.343E+02 -.543E+02 0.400E+02 0.456E+02 0.661E+02 -.130E+02 -.113E+02 -.117E+02 -.160E-02 0.935E-03 -.195E-02
-.791E+00 0.423E+02 0.483E+02 0.111E+02 -.528E+02 -.594E+02 -.103E+02 0.104E+02 0.112E+02 0.216E-03 0.858E-03 -.264E-02
-.210E+02 -.534E+02 -.583E+02 0.225E+02 0.639E+02 0.728E+02 -.156E+01 -.104E+02 -.145E+02 0.216E-02 0.191E-02 0.498E-02
-.664E+02 0.368E+02 0.430E+02 0.761E+02 -.479E+02 -.567E+02 -.970E+01 0.111E+02 0.137E+02 0.292E-02 -.427E-02 0.620E-02
-.345E+01 -.515E+02 0.859E+02 0.262E+01 0.642E+02 -.103E+03 0.726E+00 -.127E+02 0.167E+02 0.138E-02 0.351E-03 0.393E-02
-.971E+01 0.548E+02 -.710E+02 0.475E+01 -.669E+02 0.870E+02 0.506E+01 0.121E+02 -.160E+02 0.576E-03 -.805E-02 -.154E-03
0.322E+02 -.318E+02 0.639E+02 -.441E+02 0.396E+02 -.771E+02 0.119E+02 -.784E+01 0.133E+02 -.713E-04 -.365E-02 0.678E-02
0.285E+02 0.419E+02 -.473E+02 -.403E+02 -.518E+02 0.602E+02 0.117E+02 0.994E+01 -.129E+02 0.381E-02 -.325E-02 0.535E-02
-.103E+03 -.473E+02 -.708E+02 0.119E+03 0.588E+02 0.851E+02 -.164E+02 -.116E+02 -.143E+02 0.495E-02 -.570E-02 -.456E-02
-.477E+02 0.166E+02 0.591E+02 0.611E+02 -.227E+02 -.741E+02 -.135E+02 0.620E+01 0.150E+02 0.479E-02 -.128E-02 0.562E-03
-.110E+02 -.505E+02 -.771E+02 0.119E+02 0.618E+02 0.916E+02 -.934E+00 -.114E+02 -.145E+02 0.199E-02 -.127E-02 -.578E-02
-.122E+02 -.286E+02 0.463E+02 0.127E+02 0.396E+02 -.603E+02 -.416E+00 -.110E+02 0.140E+02 0.278E-02 -.696E-02 -.464E-02
-.227E+02 0.883E+02 -.686E+02 0.255E+02 -.102E+03 0.844E+02 -.274E+01 0.139E+02 -.157E+02 -.137E-03 -.753E-03 0.130E-02
0.306E+02 0.185E+02 0.415E+02 -.423E+02 -.177E+02 -.544E+02 0.116E+02 -.780E+00 0.130E+02 -.123E-03 -.490E-02 -.397E-02
0.164E+02 -.107E+02 -.832E+02 -.253E+02 0.201E+02 0.986E+02 0.891E+01 -.942E+01 -.154E+02 -.106E-02 -.250E-02 -.268E-02
-.622E+02 -.291E+02 -.591E+02 0.757E+02 0.286E+02 0.773E+02 -.137E+02 0.589E+00 -.181E+02 -.300E-03 -.737E-03 0.308E-02
-.356E+02 -.341E+02 0.103E+03 0.476E+02 0.348E+02 -.119E+03 -.118E+02 -.537E+00 0.166E+02 -.311E-03 0.294E-03 0.569E-03
-.261E+02 -.325E+02 -.556E+02 0.306E+02 0.435E+02 0.712E+02 -.451E+01 -.112E+02 -.156E+02 -.139E-03 -.240E-02 0.288E-02
0.174E+00 0.509E+02 0.761E+02 -.578E+01 -.636E+02 -.916E+02 0.561E+01 0.130E+02 0.155E+02 0.162E-02 -.132E-02 0.476E-03
0.492E+01 -.300E+02 0.620E+02 -.808E+01 0.402E+02 -.762E+02 0.324E+01 -.103E+02 0.141E+02 -.979E-03 -.179E-02 -.163E-03
-.357E+02 0.368E+02 -.523E+02 0.403E+02 -.490E+02 0.660E+02 -.467E+01 0.122E+02 -.138E+02 0.817E-03 0.444E-02 0.258E-02
0.356E+02 -.101E+02 0.804E+02 -.487E+02 0.123E+02 -.967E+02 0.131E+02 -.219E+01 0.163E+02 0.324E-03 0.923E-03 0.336E-02
0.348E+02 0.530E+01 -.605E+02 -.486E+02 -.776E+01 0.773E+02 0.140E+02 0.254E+01 -.168E+02 0.190E-02 -.828E-03 0.253E-02
-.675E+02 0.608E+01 -.836E+02 0.835E+02 -.405E+01 0.101E+03 -.160E+02 -.204E+01 -.172E+02 0.636E-03 -.237E-02 -.325E-02
-.496E+02 0.323E+02 0.705E+02 0.642E+02 -.387E+02 -.872E+02 -.147E+02 0.648E+01 0.168E+02 0.166E-02 -.153E-02 -.102E-02
0.205E+02 -.290E+02 -.722E+02 -.286E+02 0.421E+02 0.871E+02 0.812E+01 -.132E+02 -.149E+02 -.140E-02 -.225E-02 -.225E-02
-.225E+02 0.505E+02 0.624E+02 0.248E+02 -.615E+02 -.785E+02 -.220E+01 0.109E+02 0.162E+02 -.574E-03 -.795E-04 -.412E-03
-.163E+02 -.422E+02 0.695E+02 0.178E+02 0.563E+02 -.859E+02 -.156E+01 -.140E+02 0.164E+02 -.871E-03 0.253E-02 -.691E-03
0.320E+02 0.323E+02 -.987E+02 -.420E+02 -.425E+02 0.117E+03 0.991E+01 0.101E+02 -.184E+02 -.303E-03 -.305E-03 -.238E-02
0.153E+02 -.466E+02 0.405E+02 -.244E+02 0.609E+02 -.499E+02 0.915E+01 -.142E+02 0.920E+01 0.333E-03 0.396E-02 -.284E-02
0.272E+02 0.365E+02 -.664E+02 -.396E+02 -.445E+02 0.798E+02 0.123E+02 0.789E+01 -.135E+02 -.196E-02 0.161E-02 -.218E-02
-.532E+02 -.131E+02 -.654E+02 0.654E+02 0.196E+02 0.798E+02 -.122E+02 -.657E+01 -.143E+02 -.136E-02 -.159E-03 0.187E-02
-.482E+02 0.383E+02 0.564E+02 0.606E+02 -.441E+02 -.704E+02 -.123E+02 0.583E+01 0.141E+02 -.124E-02 -.406E-04 0.503E-03
-.595E+02 -.351E+02 -.422E+02 0.691E+02 0.459E+02 0.559E+02 -.957E+01 -.107E+02 -.137E+02 0.754E-03 -.506E-03 0.335E-02
-.201E+02 0.314E+02 0.563E+02 0.203E+02 -.405E+02 -.685E+02 -.232E+00 0.914E+01 0.122E+02 0.322E-02 0.669E-02 0.496E-02
0.441E+02 -.197E+02 0.636E+02 -.613E+02 0.248E+02 -.789E+02 0.173E+02 -.525E+01 0.154E+02 0.118E-02 0.308E-02 0.275E-02
0.429E+02 0.113E+02 -.640E+02 -.600E+02 -.147E+02 0.785E+02 0.171E+02 0.335E+01 -.145E+02 0.499E-02 0.289E-02 0.581E-02
0.210E+02 -.373E+02 0.394E+02 -.297E+02 0.469E+02 -.487E+02 0.875E+01 -.956E+01 0.927E+01 0.273E-03 0.254E-02 0.958E-02
0.100E+02 0.480E+02 -.345E+02 -.183E+02 -.613E+02 0.410E+02 0.832E+01 0.133E+02 -.652E+01 0.454E-02 0.381E-02 0.831E-02
-.645E+02 -.154E+01 -.765E+02 0.784E+02 0.517E+00 0.946E+02 -.140E+02 0.105E+01 -.181E+02 0.331E-02 0.727E-02 -.113E-02
-.494E+02 0.162E+02 0.800E+02 0.635E+02 -.206E+02 -.968E+02 -.142E+02 0.448E+01 0.168E+02 0.104E-02 0.384E-02 0.168E-02
-.605E+00 -.524E+02 -.808E+02 -.214E+01 0.663E+02 0.982E+02 0.272E+01 -.139E+02 -.174E+02 0.689E-03 0.435E-02 -.253E-02
-.402E+02 0.607E+02 0.687E+02 0.492E+02 -.770E+02 -.866E+02 -.899E+01 0.161E+02 0.181E+02 0.122E-02 0.301E-02 -.733E-02
-.684E+01 -.598E+02 0.674E+02 0.561E+01 0.722E+02 -.853E+02 0.129E+01 -.125E+02 0.179E+02 0.213E-02 0.257E-02 -.296E-02
-.293E+01 0.167E+02 -.675E+02 0.252E+01 -.303E+02 0.856E+02 0.342E+00 0.136E+02 -.182E+02 0.228E-02 0.401E-03 -.522E-02
0.256E+02 -.104E+03 0.455E+02 -.344E+02 0.125E+03 -.526E+02 0.883E+01 -.212E+02 0.700E+01 0.324E-02 -.119E-02 -.101E-01
0.321E+02 0.190E+02 -.464E+02 -.417E+02 -.257E+02 0.564E+02 0.950E+01 0.677E+01 -.996E+01 0.202E-03 0.872E-03 -.654E-02
-.894E+02 0.554E+02 0.557E+02 0.106E+03 -.685E+02 -.688E+02 -.163E+02 0.132E+02 0.133E+02 -.138E-02 -.487E-03 -.319E-02
-.481E+01 -.259E+01 0.669E+01 0.306E+01 0.551E+01 -.516E+01 0.165E+01 -.302E+01 -.156E+01 0.169E-05 -.163E-02 0.442E-03
-.313E+01 -.710E+01 0.119E+02 0.658E+01 0.885E+01 -.107E+02 -.336E+01 -.165E+01 -.114E+01 0.483E-03 -.169E-02 -.148E-02
0.997E+01 0.632E+01 -.186E+02 -.119E+02 -.906E+01 0.171E+02 0.192E+01 0.268E+01 0.131E+01 0.343E-03 0.536E-03 -.163E-02
0.348E+01 0.695E+01 -.149E+02 -.516E+01 -.105E+02 0.139E+02 0.154E+01 0.347E+01 0.897E+00 -.136E-02 0.332E-02 -.101E-02
0.195E+01 0.838E+01 -.161E+02 -.250E+01 -.123E+02 0.155E+02 0.392E+00 0.386E+01 0.568E+00 0.532E-03 0.112E-02 -.717E-03
0.186E+01 -.206E+00 0.159E+02 0.165E+01 0.189E+01 -.148E+02 -.343E+01 -.155E+01 -.100E+01 -.464E-03 -.656E-03 -.749E-03
0.354E+01 -.272E+01 -.852E+01 -.222E+01 0.557E+01 0.729E+01 -.118E+01 -.268E+01 0.110E+01 -.443E-03 0.450E-03 -.161E-03
-.526E+01 -.112E+02 0.146E+02 0.816E+01 0.132E+02 -.134E+02 -.278E+01 -.180E+01 -.125E+01 0.257E-03 -.167E-02 -.213E-02
-.104E+02 -.104E+01 -.169E+02 0.954E+01 -.140E+01 0.160E+02 0.961E+00 0.250E+01 0.119E+01 0.291E-03 0.847E-03 -.279E-03
0.331E+01 0.394E+02 -.462E+01 -.355E+01 -.446E+02 0.610E+01 0.318E+00 0.516E+01 -.143E+01 0.152E-03 -.404E-03 0.285E-03
0.459E+02 -.276E+01 -.479E+01 -.512E+02 0.273E+01 0.606E+01 0.519E+01 -.471E-01 -.128E+01 0.736E-03 -.443E-03 -.654E-03
0.247E+01 -.438E+02 -.100E+01 -.215E+01 0.490E+02 0.556E-01 -.294E+00 -.522E+01 0.966E+00 0.125E-03 0.676E-03 -.210E-03
0.572E+01 -.401E+02 0.548E+01 -.600E+01 0.451E+02 -.710E+01 0.320E+00 -.501E+01 0.173E+01 -.534E-03 0.497E-03 0.150E-03
0.163E+02 -.363E+02 0.126E+02 -.175E+02 0.410E+02 -.149E+02 0.120E+01 -.467E+01 0.230E+01 0.269E-03 0.112E-03 -.238E-03
0.456E+02 -.429E+01 -.468E+01 -.508E+02 0.438E+01 0.626E+01 0.507E+01 -.183E+00 -.161E+01 0.950E-04 -.225E-03 -.260E-03
-.351E+01 0.414E+02 0.722E+01 0.376E+01 -.466E+02 -.866E+01 -.268E+00 0.517E+01 0.149E+01 -.116E-03 -.871E-04 -.103E-03
0.456E+02 -.259E+00 -.854E+00 -.509E+02 -.308E-01 0.182E+01 0.529E+01 0.253E+00 -.956E+00 0.384E-03 -.315E-03 -.604E-03
0.110E+02 -.358E+02 0.542E+01 -.117E+02 0.408E+02 -.728E+01 0.675E+00 -.506E+01 0.187E+01 0.164E-03 0.182E-03 -.191E-03
-.182E+02 -.319E+01 0.374E+02 0.213E+02 0.315E+01 -.420E+02 -.297E+01 0.540E-02 0.453E+01 0.800E-04 -.280E-03 0.297E-03
-.268E+01 0.126E+02 0.357E+02 0.292E+01 -.156E+02 -.403E+02 -.123E+00 0.297E+01 0.457E+01 -.108E-03 -.395E-03 -.544E-03
-.116E+02 0.744E+01 -.387E+02 0.145E+02 -.819E+01 0.433E+02 -.287E+01 0.638E+00 -.455E+01 0.758E-04 0.184E-03 -.362E-03
-.162E+02 -.115E+01 -.368E+02 0.195E+02 0.150E+01 0.415E+02 -.320E+01 -.402E+00 -.443E+01 -.357E-03 0.720E-03 -.600E-03
-.178E+02 -.109E+02 -.346E+02 0.212E+02 0.126E+02 0.387E+02 -.324E+01 -.162E+01 -.409E+01 -.164E-03 0.269E-03 0.673E-04
0.453E+00 0.159E+02 0.363E+02 -.575E+00 -.190E+02 -.410E+02 0.191E+00 0.296E+01 0.458E+01 -.126E-03 -.278E-03 -.436E-03
0.172E+02 -.303E+01 -.355E+02 -.204E+02 0.286E+01 0.403E+02 0.310E+01 0.251E+00 -.459E+01 -.286E-03 0.365E-03 0.233E-03
-.516E+01 0.115E+02 0.390E+02 0.596E+01 -.145E+02 -.436E+02 -.688E+00 0.298E+01 0.452E+01 0.161E-03 -.421E-03 -.731E-03
-.177E+02 -.431E+01 -.372E+02 0.207E+02 0.508E+01 0.414E+02 -.309E+01 -.841E+00 -.427E+01 0.564E-04 0.361E-03 0.444E-03
-----------------------------------------------------------------------------------------------
-.177E+01 0.129E+02 -.604E+01 -.131E-11 -.888E-14 -.249E-12 0.172E+01 -.129E+02 0.601E+01 0.347E-02 -.692E-03 0.514E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44120 1.30372 0.06561 -0.131918 -0.071612 -0.090054
4.06729 1.02317 5.48479 0.109590 0.063890 0.009844
1.11530 3.85330 1.83616 0.054763 -0.122802 0.095775
3.59746 3.48752 3.63995 0.094879 0.091790 0.078856
1.64318 1.30605 7.38321 -0.096668 0.020235 0.169837
3.90368 0.81372 12.96594 -0.014866 0.006179 -0.158237
0.97725 3.89853 9.11183 0.097601 0.078364 0.007958
3.40307 3.48504 11.01414 -0.047862 -0.136015 -0.077820
1.59481 6.33938 -0.02589 -0.003562 0.159061 -0.079808
4.07095 6.05147 5.36464 -0.037658 0.092298 0.129679
0.97323 8.74078 1.88185 0.053434 -0.017890 -0.004846
3.45504 8.45262 3.58388 -0.035118 0.005297 -0.115647
1.36600 6.44729 7.24549 0.000540 0.180766 0.026710
4.00630 5.87363 12.83345 0.100440 0.056239 -0.049801
0.88340 8.77983 9.23441 -0.075149 -0.195125 0.011857
3.42446 8.30507 11.00462 0.005117 -0.035158 -0.194769
1.37163 11.22685 0.08906 0.028081 0.122554 -0.451127
4.08343 10.88584 5.46062 -0.052225 0.044460 0.122314
0.78498 13.65366 1.97918 -0.000821 -0.195312 -0.068378
3.41364 13.28073 3.63020 0.004420 -0.016443 0.049810
1.42567 11.30748 7.43166 0.090067 -0.049187 0.037637
4.02294 10.76597 12.83116 -0.020580 0.026362 0.095384
1.14758 13.72033 9.36014 0.088770 -0.019764 0.048145
3.66798 13.13643 11.02853 0.121294 -0.061689 0.204590
6.40571 1.39852 0.07591 -0.099960 -0.088417 -0.151544
8.87516 1.05179 5.53061 -0.086031 0.079064 0.127462
6.01649 3.95584 1.78362 -0.021768 -0.045236 -0.149938
8.44300 3.48634 3.67693 0.009592 0.128433 0.062954
6.48751 1.46776 7.37396 -0.091384 0.036535 0.129263
8.75762 0.85197 12.90798 -0.153571 -0.020416 -0.048156
5.86872 4.03772 9.10364 0.122319 -0.094796 0.089015
8.27534 3.55926 11.02489 0.004600 -0.151025 -0.102794
6.41732 6.41485 14.60014 -0.052047 0.053416 -0.038732
8.99732 5.89565 5.54010 -0.016910 0.218766 -0.044736
5.83935 8.78135 1.74067 0.005551 -0.076499 0.155867
8.42681 8.33173 3.69552 -0.099480 -0.181017 -0.019552
6.45016 6.43759 7.18251 0.004672 -0.005729 -0.092612
8.93475 5.90603 12.88808 -0.127827 0.023285 0.047906
5.90393 8.77068 9.16335 -0.048702 -0.082051 0.024646
8.32376 8.27574 11.00947 0.051809 0.009040 -0.001088
6.45867 11.24161 0.02834 -0.055473 -0.096493 -0.208930
8.88859 10.81183 5.55760 -0.036756 -0.025991 -0.055624
5.82007 13.71014 1.88500 0.021332 -0.015593 -0.108664
8.17187 13.31037 3.81464 0.095453 -0.072034 -0.044817
6.48576 11.22175 7.38361 -0.062335 -0.034604 -0.140961
8.82249 10.71011 12.83083 -0.039246 -0.021812 -0.046984
6.02233 13.70143 9.17797 0.070311 0.113649 0.058796
8.46506 13.15529 11.03343 0.023859 -0.063135 0.086337
11.20989 1.37293 0.00548 -0.037224 -0.114260 -0.145799
13.65221 0.90914 5.50165 0.138642 0.034387 0.146455
10.91467 3.85823 1.81865 0.041849 -0.006502 0.026707
13.36017 3.38671 3.66418 0.084372 0.152682 0.126891
11.33548 1.53739 7.35055 -0.069074 -0.001126 0.217487
13.66924 0.89728 12.97283 -0.051382 0.034972 -0.051135
10.78855 4.02379 9.19176 0.085117 0.087709 0.064961
13.24022 3.55966 11.02601 -0.086779 -0.137607 -0.099749
11.39268 6.35118 0.02300 -0.018255 0.101801 -0.101555
13.71638 5.86412 5.49235 0.025018 -0.014394 0.197236
10.81867 8.83557 1.85287 -0.110436 -0.010249 0.017758
13.22778 8.32813 3.69163 -0.032184 -0.084981 0.093222
11.37123 6.43078 7.36708 -0.052792 -0.099856 0.008026
13.84808 5.95285 12.88528 -0.117772 0.035349 -0.111256
10.77833 8.83849 9.20444 0.028184 -0.020852 0.000382
13.17664 8.44585 11.14117 0.077094 0.018873 -0.041978
11.11430 11.29315 -0.00834 -0.124586 0.130004 -0.144220
13.74065 10.77076 5.57967 -0.024380 -0.004074 0.052550
10.48405 13.65203 1.81575 0.041861 -0.135526 -0.038545
12.93607 13.23047 3.74869 0.096160 -0.019084 -0.059278
11.31496 11.25078 7.38822 0.040795 0.016870 -0.017077
13.73808 10.89509 12.86551 -0.052291 0.150677 -0.074768
10.91864 13.73638 9.16256 0.117251 0.093589 0.102403
13.42307 13.27805 11.06133 -0.056425 0.075961 0.114413
1.06850 0.39383 1.35770 0.024438 0.148210 -0.050826
3.96551 2.00718 4.19901 0.015243 0.034599 0.051466
1.34585 2.83501 0.58612 0.031356 0.046378 0.069592
3.80520 4.51081 4.89337 -0.046232 -0.083140 0.004438
4.49023 3.79091 2.31222 -0.038257 0.108631 0.044349
2.05837 3.52278 3.12633 -0.081474 0.014965 -0.101081
3.12988 1.48858 6.72289 -0.004706 0.030262 0.022366
1.78834 0.33813 8.71377 -0.093905 -0.016986 -0.065595
1.19771 2.75190 7.98015 -0.012749 -0.137691 -0.075343
3.72450 4.34712 12.35775 0.030618 0.080855 0.087524
4.43793 3.72095 9.77599 -0.172222 -0.018926 0.080663
1.95468 3.89430 10.40325 -0.112094 0.029505 -0.061266
2.93241 0.91183 -0.44638 -0.050699 0.020111 0.080442
0.47493 1.13837 13.47407 0.177853 0.036528 0.134710
1.40480 5.31686 1.21459 -0.008356 -0.027202 0.084169
3.84224 6.93505 4.00833 -0.022220 0.016268 -0.102641
1.26704 7.79893 0.59793 0.040944 -0.052564 -0.022491
3.74681 9.37981 4.90302 -0.099895 0.050382 0.022392
4.26745 8.90349 2.23409 -0.042570 0.043844 0.058022
1.87536 8.45066 3.20326 0.048067 0.025425 0.009377
0.56029 6.05666 5.87488 -0.038677 0.059925 -0.007144
1.18974 5.30507 8.37024 -0.035204 -0.220840 0.047124
3.74027 6.80394 11.53093 0.026117 -0.038941 0.019307
0.72583 7.77640 7.96529 0.088874 0.011069 0.049525
3.60652 9.27145 12.30966 -0.051935 0.023571 0.029231
4.37503 8.65915 9.71744 0.053245 0.025203 -0.080059
1.91179 8.31280 10.41277 -0.006744 0.037718 -0.060643
3.12108 6.28214 14.13843 -0.036322 -0.036137 0.024847
0.65550 6.06996 13.39950 0.061573 -0.064180 0.132592
1.30621 10.23812 1.36728 -0.061494 -0.154712 0.160677
3.91129 11.81359 4.11793 -0.064165 0.030544 0.012613
0.79117 12.63038 0.71319 -0.042139 0.173464 0.140162
3.64336 14.28388 4.90622 -0.037783 -0.052203 -0.070385
4.24495 13.68095 2.29623 -0.006202 -0.068015 -0.060434
1.84584 13.28616 3.17437 0.005213 0.010809 -0.032405
0.54392 10.99040 6.09033 -0.032936 -0.034987 -0.035738
1.38420 10.17848 8.60198 0.090393 0.230528 -0.155320
4.06756 11.61286 11.41787 0.026496 0.085759 -0.057325
0.85896 12.66177 8.16729 0.024604 -0.086487 -0.043007
3.96793 14.00338 12.38446 -0.014839 -0.076502 -0.086513
4.48701 13.65991 9.72376 0.168489 0.010371 -0.079036
2.10224 13.19725 10.58328 -0.098691 0.011581 -0.176254
0.49187 10.70613 13.53347 0.114276 0.017240 0.110746
6.09972 0.50190 1.39075 -0.008717 -0.073454 0.057037
8.64710 1.96135 4.19980 0.026974 -0.009263 -0.062649
6.33695 2.94628 0.54833 -0.033556 0.111118 0.134541
8.68299 4.40284 5.00262 -0.060615 -0.205646 -0.156978
9.40950 3.83509 2.42132 -0.103636 -0.008040 0.003987
6.93838 3.71409 3.10037 0.079325 -0.035272 0.077054
8.00907 1.51252 6.82707 0.038723 -0.015413 -0.066302
5.57077 0.98635 6.11149 -0.009606 0.040842 -0.020815
6.37234 0.47666 8.66483 -0.069373 -0.062637 0.040724
6.14420 2.94868 7.92443 -0.013797 -0.001304 0.090494
8.64880 4.38593 12.38288 0.025036 0.049250 0.089658
9.34772 3.66225 9.80040 -0.203903 0.005885 0.111891
6.91405 4.13200 10.33482 -0.118632 -0.001900 0.008360
7.89387 1.03111 -0.43920 0.104111 -0.001067 -0.089897
5.38764 1.17115 13.53976 0.174853 0.115185 0.080428
6.20716 5.44396 1.16541 0.084771 -0.038873 0.068282
8.93491 6.88399 4.26223 -0.015566 -0.012241 -0.059258
5.96938 7.90173 0.36016 0.041227 -0.136078 0.013547
8.57175 9.33073 4.98293 -0.000591 0.064123 -0.033396
9.28048 8.80490 2.38816 0.061455 -0.007390 -0.074473
8.02777 6.23662 6.81803 -0.038851 0.061669 -0.068200
5.66274 6.20123 5.77305 -0.014970 0.007653 0.082020
5.87647 5.46311 8.34148 -0.005971 0.056486 -0.023783
8.74082 6.80425 11.54534 0.024769 0.012637 -0.008643
6.19592 7.92552 7.79443 -0.074453 0.056435 0.035911
8.39605 9.22986 12.32786 0.006041 -0.048555 -0.056065
9.24941 8.69380 9.73632 0.004093 -0.027125 -0.038031
6.80856 8.28497 10.42383 0.001596 0.025810 -0.056528
7.97088 6.37207 14.12323 0.073592 -0.058682 -0.055563
5.56434 5.97295 13.29021 -0.081482 -0.009993 0.092481
6.37012 10.26668 1.32865 0.020012 0.109272 -0.008005
8.56551 11.81909 4.32174 -0.049637 0.104227 -0.014101
6.10190 12.72701 0.60918 -0.012325 0.036079 0.038776
8.42795 14.27600 5.10022 0.010861 -0.024225 -0.015444
9.04170 13.77744 2.53080 -0.045262 0.000064 0.082076
6.63849 13.33502 3.25105 -0.009672 0.051321 0.023901
8.03482 11.12202 6.91216 -0.002791 -0.063064 0.031037
5.62377 10.84641 6.04285 0.000840 -0.019819 -0.001763
6.18264 10.30793 8.70059 0.013598 0.062209 -0.067001
8.73073 11.61889 11.47935 0.018777 0.061302 -0.014883
6.18016 12.74211 7.88064 0.013029 -0.049462 -0.115287
8.69049 14.02410 12.38849 0.030168 -0.009837 -0.014614
9.43071 13.62071 9.80797 0.050551 -0.032481 -0.056080
6.94605 13.28795 10.45281 0.066594 0.070120 -0.046328
7.93368 11.24908 14.08107 -0.082976 0.020386 0.050685
5.50151 10.74387 13.52961 0.073948 -0.057821 0.047113
10.88426 0.39210 1.25744 0.009268 0.128719 -0.061309
13.73738 1.91563 4.21832 -0.012188 -0.033249 -0.016095
11.03825 2.90190 0.50990 -0.103350 0.001020 0.083629
13.42189 4.35564 4.97557 0.104123 -0.066193 -0.080309
14.32887 3.81039 2.42422 -0.012806 -0.018476 -0.000964
11.86212 3.38502 3.04736 -0.098437 0.025335 -0.062466
12.85751 1.51135 6.79658 0.060940 -0.058456 -0.091636
10.40925 1.14055 6.06406 -0.033809 0.022770 0.029187
11.14961 0.53142 8.62922 -0.002313 -0.032457 0.011373
11.07109 3.03026 7.93489 0.043985 -0.048223 0.003517
13.61719 4.43122 12.34746 0.080108 0.180006 0.117079
14.22277 3.74793 9.74239 -0.105990 -0.023700 0.028628
11.78321 4.01499 10.46634 -0.029175 -0.040958 0.018915
12.75882 1.12320 -0.42248 -0.120327 0.070632 0.102407
10.29983 1.13713 13.38604 0.177708 0.087096 0.104058
11.26224 5.35247 1.29662 -0.016783 -0.107082 0.041305
13.34614 6.80112 4.22440 0.009625 0.212235 -0.107087
11.03137 7.82155 0.60366 0.071934 -0.127124 -0.008997
13.59254 9.27330 4.96764 -0.075213 0.040366 -0.081060
14.16034 8.59460 2.38187 0.045225 0.035651 -0.032059
11.70273 8.52822 3.17872 0.120202 0.076908 0.033774
12.90708 6.20048 6.88365 0.075315 -0.014929 -0.094462
10.52225 6.00773 6.05715 -0.041849 -0.003713 0.030096
10.88758 5.53739 8.62592 0.002302 -0.036339 0.014925
13.56642 6.94270 11.62188 0.031949 -0.027369 0.091434
11.11311 7.95656 7.86628 -0.030306 0.087842 0.055711
13.20569 9.41151 12.45268 -0.060283 -0.070311 -0.055496
14.17444 8.95557 9.97110 0.066058 0.054271 -0.119712
11.68894 8.44884 10.49239 -0.041334 -0.023171 -0.083516
12.91042 6.30854 14.16654 0.002718 -0.033627 0.074152
10.44259 5.98697 13.47755 0.095741 0.001918 0.108318
11.18962 10.29370 1.26922 -0.027821 0.011060 0.072438
13.34222 11.78763 4.37750 -0.042175 0.042036 -0.005863
10.35295 12.64601 0.54515 0.038667 -0.062714 0.056818
12.85258 14.30530 4.96475 -0.020925 -0.092564 -0.038741
14.04089 13.66827 2.64323 0.001636 0.033397 0.049283
11.52742 13.11835 2.94991 0.006042 0.007888 0.010416
12.85249 10.98989 6.92921 -0.062795 0.026437 -0.055182
10.43526 10.92343 6.05394 -0.043486 -0.006136 -0.029385
10.98438 10.37517 8.71648 -0.023360 -0.002323 -0.001106
13.81340 11.74542 11.43354 0.023299 -0.135821 0.193620
11.08647 12.79611 7.85035 0.059163 -0.094445 -0.073022
13.50927 14.06478 12.49273 -0.067201 -0.012520 -0.104591
14.43240 14.03388 10.03799 0.071135 -0.026600 -0.111460
11.95496 13.34975 10.36543 -0.078420 0.043954 -0.001901
10.33302 10.66540 13.42017 0.106340 0.076032 0.164887
0.62284 0.49053 6.06308 -0.105230 -0.092035 -0.028177
3.18621 1.74607 11.54606 0.083373 0.096963 0.037799
3.12483 6.75930 6.80364 -0.028351 -0.061765 -0.130434
3.12203 11.65891 6.84256 -0.142581 -0.061417 -0.180415
2.99929 11.64064 14.10479 -0.154603 -0.064180 -0.052352
7.98026 1.82773 11.54255 0.079212 0.128721 0.091781
6.72191 7.96973 3.13710 0.145922 0.175469 -0.131657
12.99802 1.80617 11.51911 0.124374 0.172971 -0.021943
12.75736 11.80130 14.13875 0.097443 0.070746 0.228045
0.55847 14.15838 6.36134 0.078242 -0.035895 0.053904
2.11744 1.75935 11.82239 -0.084547 -0.082878 -0.008018
3.18283 7.84337 6.59210 0.020318 -0.041563 0.017102
3.04391 12.69766 6.47276 0.034191 0.037837 0.105534
2.72714 12.59261 13.61772 0.041537 0.030552 0.026105
6.93214 1.87018 11.88652 -0.090322 -0.095604 -0.024418
6.78796 6.91517 2.82123 -0.023674 0.003731 0.051776
11.91641 1.75407 11.72880 -0.067432 -0.036855 0.008385
12.59683 12.81905 13.74951 0.040715 -0.130532 0.007481
1.22961 0.49877 5.14912 0.108202 -0.035677 -0.086187
3.22340 1.13501 10.63513 0.113710 -0.071259 -0.060337
3.71280 6.62271 7.72214 0.009951 -0.113632 0.053876
3.76538 11.72698 7.72342 0.121794 -0.054138 0.203888
3.65414 11.95137 0.19916 0.147666 -0.005597 0.088954
7.95255 1.22539 10.62830 0.068679 -0.113086 -0.140877
6.10254 7.94333 4.03378 -0.172218 0.075079 0.184721
13.14024 1.19775 10.61611 0.116683 0.047137 -0.043701
13.39546 11.95569 0.29999 -0.113380 -0.065027 -0.127281
-----------------------------------------------------------------------------------
total drift: -0.039263 0.020352 -0.027456
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.6550178239 eV
energy without entropy= -1773.8088465507 energy(sigma->0) = -1773.70629407
d Force = 0.3396846E-02[-0.223E-03, 0.702E-02] d Energy = 0.3161944E-02 0.235E-03
d Force =-0.8733657E+00[-0.835E+00,-0.911E+00] d Ewald =-0.8733631E+00-0.262E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3666211E-01 (-0.5398475E+01)
number of electron 1151.9999765 magnetization
augmentation part 79.2848597 magnetization
free energy = -0.177361835765E+04 energy without entropy= -0.177377567451E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1028572E+00 (-0.1143506E+00)
number of electron 1151.9999764 magnetization
augmentation part 79.2930645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8222
0.8222
free energy = -0.177372121489E+04 energy without entropy= -0.177388423608E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7110644E-02 (-0.2044643E-02)
number of electron 1151.9999764 magnetization
augmentation part 79.2875916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
1.0105 1.8316
free energy = -0.177371410425E+04 energy without entropy= -0.177388150144E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4827130E-02 (-0.1866737E-02)
number of electron 1151.9999764 magnetization
augmentation part 79.2851925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
2.0854 0.9695 0.6400
free energy = -0.177370927712E+04 energy without entropy= -0.177388482922E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1356278E-04 (-0.8947425E-03)
number of electron 1151.9999764 magnetization
augmentation part 79.2855788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0348
2.1452 0.8779 0.5580 0.5580
free energy = -0.177370926355E+04 energy without entropy= -0.177388964545E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2709759E-03 (-0.1317924E-03)
number of electron 1151.9999764 magnetization
augmentation part 79.2852602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
2.1872 0.6936 0.6936 0.7979 0.6594
free energy = -0.177370899258E+04 energy without entropy= -0.177389091051E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3257746E-03 (-0.2781710E-04)
number of electron 1151.9999764 magnetization
augmentation part 79.2854484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
2.4039 1.2236 1.2236 0.7208 0.7208 0.5737
free energy = -0.177370866680E+04 energy without entropy= -0.177389287082E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.6236302E-03 (-0.4951771E-04)
number of electron 1151.9999764 magnetization
augmentation part 79.2858447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
2.4736 1.3177 1.3177 0.8104 0.8104 0.6298 0.6298
free energy = -0.177370804317E+04 energy without entropy= -0.177389907966E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.2470793E-03 (-0.8122997E-04)
number of electron 1151.9999764 magnetization
augmentation part 79.2857315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.5652 1.6173 1.0601 1.0601 1.0621 0.6133 0.6133 0.4340
free energy = -0.177370779609E+04 energy without entropy= -0.177390264718E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3016153E-03 (-0.4238080E-04)
number of electron 1151.9999764 magnetization
augmentation part 79.2858965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.6504 1.7478 1.2477 1.2477 1.1182 0.6670 0.6670 0.6352 0.4983
free energy = -0.177370749448E+04 energy without entropy= -0.177390742122E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.9881980E-04 (-0.5090051E-04)
number of electron 1151.9999764 magnetization
augmentation part 79.2858523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
2.6318 2.4374 1.3961 1.3961 0.9061 0.9061 0.8266 0.5868 0.5868 0.4039
free energy = -0.177370739566E+04 energy without entropy= -0.177390978612E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 12) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1237198E-03 (-0.8975681E-05)
number of electron 1151.9999764 magnetization
augmentation part 79.2858736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
3.4683 2.6760 1.4167 1.4167 1.1035 1.1035 0.7850 0.6110 0.6110 0.5735
0.4324
free energy = -0.177370727194E+04 energy without entropy= -0.177391238543E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 13) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.7405496E-04 (-0.1716945E-04)
number of electron 1151.9999764 magnetization
augmentation part 79.2859557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
5.2000 2.4627 1.6457 1.2090 1.2090 0.9244 0.9244 0.9486 0.6097 0.6097
0.4462 0.4105
free energy = -0.177370719788E+04 energy without entropy= -0.177391503371E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 14) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.2326295E-04 (-0.1768772E-04)
number of electron 1151.9999764 magnetization
augmentation part 79.2857634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
5.3659 2.4536 1.5940 1.2653 1.2653 1.0193 0.8959 0.8959 0.6069 0.6069
0.4269 0.3800 0.3800
free energy = -0.177370717462E+04 energy without entropy= -0.177391657681E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 15) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2923392E-05 (-0.8641138E-05)
number of electron 1151.9999764 magnetization
augmentation part 79.2857634 magnetization
free energy = -0.177370717170E+04 energy without entropy= -0.177391719804E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7479 2 -87.7874 3 -87.6450 4 -87.6803 5 -87.3392
6 -87.4365 7 -87.4939 8 -87.1864 9 -87.6195 10 -87.2891
11 -87.5738 12 -87.6649 13 -87.0930 14 -87.5715 15 -87.5623
16 -87.7237 17 -87.2410 18 -87.4105 19 -87.7444 20 -87.8110
21 -87.2314 22 -87.3721 23 -87.7253 24 -87.7633 25 -87.6690
26 -87.6969 27 -87.7119 28 -87.7078 29 -87.7681 30 -87.3238
31 -87.6297 32 -87.1518 33 -87.6306 34 -87.6204 35 -87.2773
36 -87.2157 37 -87.7397 38 -87.6325 39 -87.7864 40 -87.6614
41 -87.7602 42 -87.7078 43 -87.7909 44 -87.7338 45 -87.7581
46 -87.6585 47 -87.8279 48 -87.7566 49 -87.7016 50 -87.0856
51 -87.5894 52 -87.5269 53 -87.7141 54 -87.3728 55 -87.5394
56 -87.2006 57 -87.6322 58 -87.5444 59 -87.5265 60 -87.5947
61 -87.6261 62 -87.6356 63 -87.7084 64 -87.6112 65 -87.1525
66 -87.6759 67 -87.6421 68 -87.6496 69 -87.6655 70 -87.3069
71 -87.8497 72 -87.8094 73 -73.5900 74 -73.6034 75 -73.5319
76 -73.5099 77 -73.5419 78 -73.5151 79 -73.4991 80 -73.5826
81 -73.4906 82 -73.4856 83 -73.5121 84 -73.3142 85 -73.5665
86 -73.6921 87 -73.5026 88 -73.4184 89 -73.4604 90 -73.6513
91 -73.5112 92 -73.5191 93 -73.3523 94 -73.3614 95 -73.4950
96 -73.2804 97 -73.5337 98 -73.6067 99 -73.4864 100 -73.5249
101 -73.4988 102 -73.4564 103 -73.5331 104 -73.5047 105 -73.7830
106 -73.5916 107 -73.7273 108 -73.5284 109 -73.4427 110 -73.4922
111 -73.4970 112 -73.6448 113 -73.7547 114 -73.7331 115 -73.4636
116 -73.5730 117 -73.5851 118 -73.5953 119 -73.5940 120 -73.5233
121 -73.6028 122 -73.5553 123 -73.6844 124 -73.7346 125 -73.6168
126 -73.4555 127 -73.4305 128 -73.3330 129 -73.4581 130 -73.6673
131 -73.6168 132 -73.4243 133 -73.4592 134 -73.5136 135 -73.4716
136 -73.6956 137 -73.4802 138 -73.6197 139 -73.5063 140 -73.6370
141 -73.5541 142 -73.5651 143 -73.5849 144 -73.5135 145 -73.4797
146 -73.5128 147 -73.6215 148 -73.7273 149 -73.6216 150 -73.5554
151 -73.6684 152 -73.5911 153 -73.5421 154 -73.6428 155 -73.6115
156 -73.6826 157 -73.4880 158 -73.7075 159 -73.7338 160 -73.6083
161 -73.5071 162 -73.6025 163 -73.2914 164 -73.5406 165 -73.3962
166 -73.4779 167 -73.4286 168 -73.3850 169 -73.5640 170 -73.6491
171 -73.5819 172 -73.5182 173 -73.4393 174 -73.4105 175 -73.5354
176 -73.6225 177 -73.4810 178 -73.4266 179 -73.4562 180 -73.5367
181 -73.5724 182 -73.4366 183 -73.5326 184 -73.5502 185 -73.5761
186 -73.5442 187 -73.6192 188 -73.4777 189 -73.4557 190 -73.5490
191 -73.4911 192 -73.5313 193 -73.4284 194 -73.5622 195 -73.4390
196 -73.2875 197 -73.5665 198 -73.5880 199 -73.5117 200 -73.5832
201 -73.5464 202 -73.5823 203 -73.5797 204 -73.6426 205 -73.7088
206 -73.7912 207 -73.4955 208 -50.8565 209 -50.9502 210 -50.9142
211 -50.9213 212 -50.9713 213 -50.8971 214 -50.8220 215 -51.0232
216 -50.7643 217 -35.0111 218 -35.1882 219 -35.0289 220 -35.1676
221 -35.1979 222 -35.1421 223 -34.9848 224 -35.1745 225 -34.9732
226 -35.0353 227 -35.1165 228 -35.0234 229 -35.1595 230 -35.0919
231 -35.0806 232 -35.0372 233 -35.1457 234 -35.0155
E-fermi : 0.2682 XC(G=0): -8.4375 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2204 2.00000
2 -19.0645 2.00000
3 -19.0485 2.00000
4 -19.0216 2.00000
5 -18.9888 2.00000
6 -18.9756 2.00000
7 -18.9423 2.00000
8 -18.8946 2.00000
9 -18.8737 2.00000
10 -18.8560 2.00000
11 -18.8491 2.00000
12 -18.8396 2.00000
13 -18.8173 2.00000
14 -18.7939 2.00000
15 -18.7686 2.00000
16 -18.7338 2.00000
17 -18.7171 2.00000
18 -18.7078 2.00000
19 -18.6962 2.00000
20 -18.6764 2.00000
21 -18.6570 2.00000
22 -18.6378 2.00000
23 -18.6209 2.00000
24 -18.5859 2.00000
25 -18.5718 2.00000
26 -18.5687 2.00000
27 -18.5188 2.00000
28 -18.4794 2.00000
29 -18.4420 2.00000
30 -18.4266 2.00000
31 -18.4061 2.00000
32 -18.3577 2.00000
33 -18.3477 2.00000
34 -18.3264 2.00000
35 -18.3022 2.00000
36 -18.2605 2.00000
37 -18.2410 2.00000
38 -18.2219 2.00000
39 -18.1955 2.00000
40 -18.1276 2.00000
41 -18.1190 2.00000
42 -18.1057 2.00000
43 -18.0491 2.00000
44 -18.0199 2.00000
45 -17.9884 2.00000
46 -17.9685 2.00000
47 -17.9380 2.00000
48 -17.9000 2.00000
49 -17.8895 2.00000
50 -17.8785 2.00000
51 -17.8459 2.00000
52 -17.8361 2.00000
53 -17.7966 2.00000
54 -17.7764 2.00000
55 -17.7733 2.00000
56 -17.7580 2.00000
57 -17.7484 2.00000
58 -17.7345 2.00000
59 -17.7176 2.00000
60 -17.6999 2.00000
61 -17.6859 2.00000
62 -17.6592 2.00000
63 -17.6363 2.00000
64 -17.6254 2.00000
65 -17.6003 2.00000
66 -17.5908 2.00000
67 -17.5402 2.00000
68 -17.4848 2.00000
69 -17.4632 2.00000
70 -17.4449 2.00000
71 -17.4213 2.00000
72 -17.4068 2.00000
73 -17.3942 2.00000
74 -17.3713 2.00000
75 -17.3631 2.00000
76 -17.3528 2.00000
77 -17.3486 2.00000
78 -17.3403 2.00000
79 -17.3306 2.00000
80 -17.3143 2.00000
81 -17.3097 2.00000
82 -17.3030 2.00000
83 -17.2965 2.00000
84 -17.2888 2.00000
85 -17.2837 2.00000
86 -17.2772 2.00000
87 -17.2712 2.00000
88 -17.2656 2.00000
89 -17.2580 2.00000
90 -17.2559 2.00000
91 -17.2497 2.00000
92 -17.2453 2.00000
93 -17.2446 2.00000
94 -17.2323 2.00000
95 -17.2298 2.00000
96 -17.2217 2.00000
97 -17.2211 2.00000
98 -17.2130 2.00000
99 -17.2096 2.00000
100 -17.2059 2.00000
101 -17.2032 2.00000
102 -17.2000 2.00000
103 -17.1959 2.00000
104 -17.1945 2.00000
105 -17.1922 2.00000
106 -17.1864 2.00000
107 -17.1768 2.00000
108 -17.1735 2.00000
109 -17.1700 2.00000
110 -17.1664 2.00000
111 -17.1639 2.00000
112 -17.1572 2.00000
113 -17.1512 2.00000
114 -17.1417 2.00000
115 -17.1379 2.00000
116 -17.1366 2.00000
117 -17.1325 2.00000
118 -17.1281 2.00000
119 -17.1210 2.00000
120 -17.1119 2.00000
121 -17.1095 2.00000
122 -17.0993 2.00000
123 -17.0939 2.00000
124 -17.0919 2.00000
125 -17.0880 2.00000
126 -17.0843 2.00000
127 -17.0779 2.00000
128 -17.0749 2.00000
129 -17.0649 2.00000
130 -17.0563 2.00000
131 -17.0496 2.00000
132 -17.0471 2.00000
133 -16.9663 2.00000
134 -16.9599 2.00000
135 -16.9337 2.00000
136 -10.5007 2.00000
137 -10.4981 2.00000
138 -10.4403 2.00000
139 -10.4203 2.00000
140 -10.3731 2.00000
141 -10.3464 2.00000
142 -10.2872 2.00000
143 -10.2841 2.00000
144 -10.2757 2.00000
145 -9.1922 2.00000
146 -8.7411 2.00000
147 -8.7170 2.00000
148 -8.6907 2.00000
149 -8.6476 2.00000
150 -8.5773 2.00000
151 -8.5249 2.00000
152 -8.4068 2.00000
153 -8.3799 2.00000
154 -8.3373 2.00000
155 -8.3326 2.00000
156 -8.2859 2.00000
157 -8.2826 2.00000
158 -8.2114 2.00000
159 -8.1732 2.00000
160 -8.1557 2.00000
161 -8.1380 2.00000
162 -8.0935 2.00000
163 -8.0569 2.00000
164 -7.9548 2.00000
165 -7.9274 2.00000
166 -7.8652 2.00000
167 -7.8567 2.00000
168 -7.8438 2.00000
169 -7.8176 2.00000
170 -7.7238 2.00000
171 -7.7044 2.00000
172 -7.6586 2.00000
173 -7.5908 2.00000
174 -7.5401 2.00000
175 -7.4701 2.00000
176 -7.2661 2.00000
177 -7.2311 2.00000
178 -7.2140 2.00000
179 -7.1854 2.00000
180 -7.1334 2.00000
181 -7.1044 2.00000
182 -7.0826 2.00000
183 -7.0398 2.00000
184 -6.9474 2.00000
185 -6.9283 2.00000
186 -6.6752 2.00000
187 -6.6037 2.00000
188 -6.5990 2.00000
189 -6.5432 2.00000
190 -6.4933 2.00000
191 -6.4717 2.00000
192 -6.4575 2.00000
193 -6.4414 2.00000
194 -6.4189 2.00000
195 -6.3982 2.00000
196 -6.3600 2.00000
197 -6.2811 2.00000
198 -6.2547 2.00000
199 -6.2417 2.00000
200 -6.2042 2.00000
201 -6.1638 2.00000
202 -6.0907 2.00000
203 -6.0798 2.00000
204 -6.0574 2.00000
205 -6.0384 2.00000
206 -6.0190 2.00000
207 -5.9654 2.00000
208 -5.9346 2.00000
209 -5.9143 2.00000
210 -5.8842 2.00000
211 -5.7934 2.00000
212 -5.7593 2.00000
213 -5.7052 2.00000
214 -5.7043 2.00000
215 -5.6706 2.00000
216 -5.6027 2.00000
217 -5.4880 2.00000
218 -5.4621 2.00000
219 -5.4285 2.00000
220 -5.3876 2.00000
221 -5.3726 2.00000
222 -5.3576 2.00000
223 -5.3503 2.00000
224 -5.3377 2.00000
225 -5.3258 2.00000
226 -5.3062 2.00000
227 -5.2923 2.00000
228 -5.2774 2.00000
229 -5.2718 2.00000
230 -5.2527 2.00000
231 -5.2385 2.00000
232 -5.2280 2.00000
233 -5.2150 2.00000
234 -5.2128 2.00000
235 -5.2031 2.00000
236 -5.1980 2.00000
237 -5.1891 2.00000
238 -5.1812 2.00000
239 -5.1673 2.00000
240 -5.1532 2.00000
241 -5.1368 2.00000
242 -5.1326 2.00000
243 -5.1259 2.00000
244 -5.1167 2.00000
245 -5.1114 2.00000
246 -5.0992 2.00000
247 -5.0953 2.00000
248 -5.0891 2.00000
249 -5.0845 2.00000
250 -5.0656 2.00000
251 -5.0592 2.00000
252 -5.0498 2.00000
253 -5.0448 2.00000
254 -5.0422 2.00000
255 -5.0312 2.00000
256 -5.0273 2.00000
257 -5.0117 2.00000
258 -5.0008 2.00000
259 -4.9901 2.00000
260 -4.9825 2.00000
261 -4.9789 2.00000
262 -4.9706 2.00000
263 -4.9619 2.00000
264 -4.9525 2.00000
265 -4.9416 2.00000
266 -4.9345 2.00000
267 -4.9125 2.00000
268 -4.9094 2.00000
269 -4.8976 2.00000
270 -4.8860 2.00000
271 -4.8828 2.00000
272 -4.8810 2.00000
273 -4.8585 2.00000
274 -4.8459 2.00000
275 -4.8318 2.00000
276 -4.8104 2.00000
277 -4.7916 2.00000
278 -4.7630 2.00000
279 -4.7341 2.00000
280 -3.7628 2.00000
281 -3.6841 2.00000
282 -3.6250 2.00000
283 -3.6097 2.00000
284 -3.5856 2.00000
285 -3.5372 2.00000
286 -3.5185 2.00000
287 -3.4936 2.00000
288 -3.4603 2.00000
289 -3.4298 2.00000
290 -3.3915 2.00000
291 -3.3796 2.00000
292 -3.3420 2.00000
293 -3.3362 2.00000
294 -3.3152 2.00000
295 -3.2779 2.00000
296 -3.2692 2.00000
297 -3.2143 2.00000
298 -3.0518 2.00000
299 -3.0453 2.00000
300 -3.0267 2.00000
301 -3.0091 2.00000
302 -2.9917 2.00000
303 -2.9807 2.00000
304 -2.9712 2.00000
305 -2.9378 2.00000
306 -2.9339 2.00000
307 -2.9249 2.00000
308 -2.9201 2.00000
309 -2.9076 2.00000
310 -2.9004 2.00000
311 -2.8951 2.00000
312 -2.8868 2.00000
313 -2.8760 2.00000
314 -2.8615 2.00000
315 -2.8472 2.00000
316 -2.8384 2.00000
317 -2.8154 2.00000
318 -2.8086 2.00000
319 -2.7911 2.00000
320 -2.7842 2.00000
321 -2.7604 2.00000
322 -2.7404 2.00000
323 -2.7328 2.00000
324 -2.7309 2.00000
325 -2.7030 2.00000
326 -2.6921 2.00000
327 -2.6840 2.00000
328 -2.6582 2.00000
329 -2.6465 2.00000
330 -2.6302 2.00000
331 -2.6203 2.00000
332 -2.6053 2.00000
333 -2.5995 2.00000
334 -2.5861 2.00000
335 -2.5716 2.00000
336 -2.5618 2.00000
337 -2.5465 2.00000
338 -2.5390 2.00000
339 -2.5141 2.00000
340 -2.5081 2.00000
341 -2.5025 2.00000
342 -2.4945 2.00000
343 -2.4830 2.00000
344 -2.4708 2.00000
345 -2.4597 2.00000
346 -2.4508 2.00000
347 -2.4366 2.00000
348 -2.4328 2.00000
349 -2.4232 2.00000
350 -2.4040 2.00000
351 -2.3922 2.00000
352 -2.3828 2.00000
353 -2.3808 2.00000
354 -2.3718 2.00000
355 -2.3572 2.00000
356 -2.3445 2.00000
357 -2.3309 2.00000
358 -2.3237 2.00000
359 -2.3218 2.00000
360 -2.3078 2.00000
361 -2.2951 2.00000
362 -2.2861 2.00000
363 -2.2669 2.00000
364 -2.2536 2.00000
365 -2.2424 2.00000
366 -2.2284 2.00000
367 -2.2166 2.00000
368 -2.1998 2.00000
369 -2.1771 2.00000
370 -2.1604 2.00000
371 -2.1465 2.00000
372 -2.1339 2.00000
373 -2.1332 2.00000
374 -2.1142 2.00000
375 -2.1049 2.00000
376 -2.0981 2.00000
377 -2.0925 2.00000
378 -2.0823 2.00000
379 -2.0787 2.00000
380 -2.0652 2.00000
381 -2.0523 2.00000
382 -2.0459 2.00000
383 -2.0373 2.00000
384 -2.0295 2.00000
385 -2.0117 2.00000
386 -2.0071 2.00000
387 -1.9955 2.00000
388 -1.9855 2.00000
389 -1.9786 2.00000
390 -1.9752 2.00000
391 -1.9530 2.00000
392 -1.9420 2.00000
393 -1.9407 2.00000
394 -1.9225 2.00000
395 -1.9148 2.00000
396 -1.8945 2.00000
397 -1.8899 2.00000
398 -1.8806 2.00000
399 -1.8569 2.00000
400 -1.8538 2.00000
401 -1.8538 2.00000
402 -1.8522 2.00000
403 -1.8361 2.00000
404 -1.8301 2.00000
405 -1.8201 2.00000
406 -1.8156 2.00000
407 -1.8052 2.00000
408 -1.7996 2.00000
409 -1.7819 2.00000
410 -1.7692 2.00000
411 -1.7662 2.00000
412 -1.7635 2.00000
413 -1.7530 2.00000
414 -1.7368 2.00000
415 -1.7304 2.00000
416 -1.7090 2.00000
417 -1.6975 2.00000
418 -1.6903 2.00000
419 -1.6788 2.00000
420 -1.6762 2.00000
421 -1.6699 2.00000
422 -1.6623 2.00000
423 -1.6457 2.00000
424 -1.6368 2.00000
425 -1.6329 2.00000
426 -1.6236 2.00000
427 -1.6101 2.00000
428 -1.6006 2.00000
429 -1.5995 2.00000
430 -1.5868 2.00000
431 -1.5708 2.00000
432 -1.5636 2.00000
433 -1.5613 2.00000
434 -1.5553 2.00000
435 -1.5510 2.00000
436 -1.5295 2.00000
437 -1.5186 2.00000
438 -1.5059 2.00000
439 -1.4987 2.00000
440 -1.4777 2.00000
441 -1.4629 2.00000
442 -1.4595 2.00000
443 -1.4560 2.00000
444 -1.4254 2.00000
445 -1.4127 2.00000
446 -1.4064 2.00000
447 -1.3990 2.00000
448 -1.3748 2.00000
449 -1.3706 2.00000
450 -1.3627 2.00000
451 -1.3599 2.00000
452 -1.3517 2.00000
453 -1.3428 2.00000
454 -1.3280 2.00000
455 -1.3211 2.00000
456 -1.3172 2.00000
457 -1.2906 2.00000
458 -1.2852 2.00000
459 -1.2807 2.00000
460 -1.2622 2.00000
461 -1.2556 2.00000
462 -1.2444 2.00000
463 -1.2209 2.00000
464 -1.2185 2.00000
465 -1.2136 2.00000
466 -1.2094 2.00000
467 -1.2001 2.00000
468 -1.1811 2.00000
469 -1.1726 2.00000
470 -1.1521 2.00000
471 -1.1403 2.00000
472 -1.1247 2.00000
473 -1.1184 2.00000
474 -1.1045 2.00000
475 -1.0899 2.00000
476 -1.0793 2.00000
477 -1.0676 2.00000
478 -1.0566 2.00000
479 -1.0378 2.00000
480 -1.0182 2.00000
481 -1.0046 2.00000
482 -1.0010 2.00000
483 -0.9736 2.00000
484 -0.9665 2.00000
485 -0.9581 2.00000
486 -0.9425 2.00000
487 -0.9290 2.00000
488 -0.9133 2.00000
489 -0.9064 2.00000
490 -0.9047 2.00000
491 -0.8847 2.00000
492 -0.8822 2.00000
493 -0.8702 2.00000
494 -0.8632 2.00000
495 -0.8524 2.00000
496 -0.8370 2.00000
497 -0.8275 2.00000
498 -0.8221 2.00000
499 -0.8155 2.00000
500 -0.7991 2.00000
501 -0.7898 2.00000
502 -0.7839 2.00000
503 -0.7735 2.00000
504 -0.7587 2.00000
505 -0.7404 2.00000
506 -0.7340 2.00000
507 -0.7282 2.00000
508 -0.7243 2.00000
509 -0.7092 2.00000
510 -0.7033 2.00000
511 -0.6880 2.00000
512 -0.6846 2.00000
513 -0.6750 2.00000
514 -0.6696 2.00000
515 -0.6554 2.00000
516 -0.6549 2.00000
517 -0.6376 2.00000
518 -0.6269 2.00000
519 -0.6134 2.00000
520 -0.6083 2.00000
521 -0.5974 2.00000
522 -0.5756 2.00000
523 -0.5730 2.00000
524 -0.5677 2.00000
525 -0.5465 2.00000
526 -0.5400 2.00000
527 -0.5308 2.00000
528 -0.5234 2.00000
529 -0.5161 2.00000
530 -0.5037 2.00000
531 -0.4891 2.00000
532 -0.4787 2.00000
533 -0.4691 2.00000
534 -0.4553 2.00000
535 -0.4374 2.00001
536 -0.4316 2.00001
537 -0.4164 2.00001
538 -0.4054 2.00002
539 -0.3957 2.00003
540 -0.3894 2.00003
541 -0.3778 2.00005
542 -0.3631 2.00008
543 -0.3477 2.00012
544 -0.3396 2.00015
545 -0.3218 2.00025
546 -0.3144 2.00030
547 -0.3053 2.00038
548 -0.2981 2.00046
549 -0.2934 2.00052
550 -0.2861 2.00063
551 -0.2649 2.00107
552 -0.2614 2.00117
553 -0.2401 2.00192
554 -0.2332 2.00224
555 -0.2277 2.00254
556 -0.1970 2.00486
557 -0.1924 2.00533
558 -0.1818 2.00657
559 -0.1443 2.01298
560 -0.1435 2.01317
561 -0.1138 2.02115
562 -0.0860 2.03115
563 -0.0844 2.03179
564 -0.0729 2.03659
565 -0.0485 2.04764
566 -0.0351 2.05381
567 -0.0210 2.05995
568 0.0065 2.06900
569 0.0230 2.07092
570 0.0651 2.05336
571 0.0762 2.04101
572 0.0825 2.03202
573 0.1163 1.95795
574 0.1297 1.91436
575 0.1587 1.79001
576 0.1693 1.73437
577 5.6959 0.00000
578 6.6979 0.00000
579 6.7186 0.00000
580 6.7345 0.00000
581 6.7660 0.00000
582 6.8324 0.00000
583 6.8858 0.00000
584 7.3453 0.00000
585 7.4205 0.00000
586 7.4283 0.00000
587 7.4624 0.00000
588 7.4759 0.00000
589 7.5034 0.00000
590 7.5196 0.00000
591 7.5260 0.00000
592 7.5418 0.00000
593 7.5656 0.00000
594 7.6003 0.00000
595 7.6533 0.00000
596 7.8751 0.00000
597 7.9300 0.00000
598 7.9772 0.00000
599 7.9931 0.00000
600 8.0377 0.00000
601 8.0646 0.00000
602 8.0867 0.00000
603 8.1198 0.00000
604 8.1437 0.00000
605 8.1556 0.00000
606 8.1941 0.00000
607 8.2263 0.00000
608 8.2459 0.00000
609 8.2710 0.00000
610 8.3228 0.00000
611 8.3297 0.00000
612 8.3568 0.00000
613 8.3812 0.00000
614 8.4189 0.00000
615 8.4465 0.00000
616 8.4625 0.00000
617 8.5079 0.00000
618 8.5149 0.00000
619 8.5334 0.00000
620 8.5818 0.00000
621 8.5914 0.00000
622 8.6146 0.00000
623 8.6306 0.00000
624 8.6420 0.00000
625 8.6816 0.00000
626 8.7057 0.00000
627 8.7247 0.00000
628 8.7464 0.00000
629 8.7682 0.00000
630 8.7888 0.00000
631 8.7974 0.00000
632 8.8165 0.00000
633 8.8492 0.00000
634 8.8718 0.00000
635 8.8893 0.00000
636 8.9030 0.00000
637 8.9170 0.00000
638 8.9532 0.00000
639 8.9677 0.00000
640 8.9858 0.00000
641 8.9986 0.00000
642 9.0169 0.00000
643 9.0491 0.00000
644 9.0715 0.00000
645 9.0726 0.00000
646 9.0860 0.00000
647 9.0950 0.00000
648 9.1255 0.00000
649 9.1397 0.00000
650 9.1669 0.00000
651 9.1697 0.00000
652 9.1953 0.00000
653 9.2102 0.00000
654 9.2329 0.00000
655 9.2421 0.00000
656 9.2512 0.00000
657 9.2654 0.00000
658 9.2888 0.00000
659 9.3009 0.00000
660 9.3064 0.00000
661 9.3273 0.00000
662 9.3416 0.00000
663 9.3510 0.00000
664 9.3675 0.00000
665 9.3748 0.00000
666 9.3942 0.00000
667 9.4094 0.00000
668 9.4271 0.00000
669 9.4442 0.00000
670 9.4650 0.00000
671 9.4808 0.00000
672 9.4844 0.00000
673 9.5116 0.00000
674 9.5132 0.00000
675 9.5247 0.00000
676 9.5394 0.00000
677 9.5556 0.00000
678 9.5689 0.00000
679 9.5732 0.00000
680 9.5994 0.00000
681 9.6082 0.00000
682 9.6161 0.00000
683 9.6357 0.00000
684 9.6479 0.00000
685 9.6597 0.00000
686 9.6715 0.00000
687 9.6847 0.00000
688 9.7035 0.00000
689 9.7120 0.00000
690 9.7314 0.00000
691 9.7505 0.00000
692 9.7564 0.00000
693 9.7671 0.00000
694 9.7724 0.00000
695 9.7974 0.00000
696 9.8092 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.903 26.377 -0.000 -0.002 -0.001 -0.001 -0.003 -0.001
26.377 36.810 -0.000 -0.002 -0.001 -0.001 -0.004 -0.001
-0.000 -0.000 4.236 -0.000 0.000 7.897 -0.001 0.000
-0.002 -0.002 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.235 0.000 -0.000 7.897
-0.001 -0.001 7.897 -0.001 0.000 14.735 -0.001 0.000
-0.003 -0.004 -0.001 7.898 -0.000 -0.001 14.735 -0.001
-0.001 -0.001 0.000 -0.000 7.897 0.000 -0.001 14.734
total augmentation occupancy for first ion, spin component: 1
13.181 -6.972 0.148 0.173 0.210 -0.058 -0.069 -0.083
-6.972 3.818 -0.095 -0.100 -0.130 0.035 0.038 0.049
0.148 -0.095 5.991 0.041 -0.255 -1.970 -0.011 0.098
0.173 -0.100 0.041 6.414 -0.165 -0.011 -2.142 0.059
0.210 -0.130 -0.255 -0.165 5.788 0.098 0.059 -1.893
-0.058 0.035 -1.970 -0.011 0.098 0.667 0.004 -0.037
-0.069 0.038 -0.011 -2.142 0.059 0.004 0.734 -0.022
-0.083 0.049 0.098 0.059 -1.893 -0.037 -0.022 0.639
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13824.41233-13511.53223-11147.67185 174.81296 358.54287 153.32357
Hartree 9378.40135 9490.77837 10051.56209 74.51605 176.18087 65.10618
E(xc) -5307.62374 -5306.94487 -5304.24626 0.13047 0.33808 0.16703
Local -12377.40958-12759.27822-15480.48238 -242.22502 -512.42763 -205.51994
n-local -1147.38815 -1149.47575 -1062.10145 3.98844 3.38093 1.37170
augment 587.75105 586.52485 567.23127 -0.76849 -1.61959 -0.91018
Kinetic 21244.37443 21198.34878 20842.67808 -11.61592 -38.20518 -19.72670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6609590 -22.9330833 -104.3845099 -1.1615078 -13.8096453 -6.1883262
in kB -8.8589450 -11.5035046 -52.3604992 -0.5826260 -6.9270807 -3.1041373
external PRESSURE = -24.2409829 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.367E+00 -.130E+02 0.112E+02 0.799E+00 0.132E+02 -.104E+02 -.543E+00 -.136E+00 -.758E+00 -.319E-03 -.965E-02 -.326E-02
0.632E+01 -.820E+01 -.214E+01 -.729E+01 0.939E+01 0.281E+01 0.102E+01 -.109E+01 -.656E+00 -.485E-02 -.310E-02 0.586E-02
0.447E+01 -.371E-01 0.216E+01 -.440E+01 0.227E+00 -.210E+01 -.764E-01 -.239E+00 -.964E-02 0.258E-03 -.699E-02 0.536E-02
0.158E+02 -.276E+01 -.123E+02 -.158E+02 0.274E+01 0.118E+02 0.106E+00 0.509E-01 0.541E+00 0.164E-02 -.420E-02 0.874E-02
0.462E+02 -.350E+01 0.398E+02 -.476E+02 0.183E+01 -.423E+02 0.128E+01 0.158E+01 0.235E+01 -.204E-02 -.325E-02 -.112E-02
0.761E+01 -.532E+02 0.410E+02 -.979E+01 0.549E+02 -.442E+02 0.225E+01 -.150E+01 0.337E+01 -.252E-03 -.413E-02 -.442E-02
-.204E+00 0.123E+02 0.995E+01 0.681E+00 -.111E+02 -.883E+01 -.469E+00 -.125E+01 -.121E+01 -.139E-03 -.536E-02 -.424E-02
-.847E+01 0.548E+02 -.219E+02 0.680E+01 -.585E+02 0.227E+02 0.162E+01 0.367E+01 -.752E+00 -.245E-03 -.474E-02 -.728E-02
0.958E+00 0.618E+01 0.266E+01 -.135E+01 -.600E+01 -.256E+01 0.326E+00 -.675E-01 -.555E-01 0.309E-02 0.324E-02 -.335E-02
0.562E+02 0.134E+02 -.533E+02 -.574E+02 -.109E+02 0.551E+02 0.106E+01 -.259E+01 -.182E+01 0.972E-03 0.138E-02 0.615E-02
0.116E+02 0.397E+01 0.500E+01 -.107E+02 -.335E+01 -.482E+01 -.854E+00 -.621E+00 -.311E+00 0.159E-02 0.917E-02 0.407E-02
0.102E+02 -.108E+02 -.400E+01 -.108E+02 0.907E+01 0.335E+01 0.449E+00 0.178E+01 0.633E+00 0.403E-02 0.483E-02 0.533E-02
-.656E+02 0.140E+00 0.248E+02 0.689E+02 -.134E+00 -.249E+02 -.328E+01 0.617E-01 -.864E-01 0.960E-03 -.146E-02 0.757E-03
0.892E+01 0.146E+02 -.142E+01 -.862E+01 -.148E+02 0.102E+01 -.183E+00 0.255E+00 0.468E+00 0.294E-02 -.671E-03 -.674E-02
-.668E+01 0.702E+01 -.100E+01 0.670E+01 -.676E+01 0.230E+00 -.678E-02 -.194E+00 0.796E+00 0.961E-03 0.254E-02 -.273E-02
0.130E+02 -.672E+01 -.319E+01 -.132E+02 0.551E+01 0.310E+01 0.188E+00 0.118E+01 0.113E+00 0.187E-03 0.396E-02 -.466E-02
-.511E+02 0.900E+01 0.254E+02 0.546E+02 -.825E+01 -.265E+02 -.364E+01 -.778E+00 0.113E+01 0.195E-03 0.652E-02 -.281E-02
0.425E+02 0.726E+00 -.414E+02 -.447E+02 0.165E+01 0.442E+02 0.215E+01 -.232E+01 -.270E+01 -.104E-02 0.239E-02 0.157E-02
-.539E+01 0.135E+01 -.935E+01 0.455E+01 -.113E+01 0.812E+01 0.873E+00 -.240E+00 0.126E+01 -.116E-02 -.223E-02 0.260E-02
0.245E+02 0.847E+00 -.582E+01 -.231E+02 -.162E+01 0.451E+01 -.134E+01 0.828E+00 0.128E+01 -.158E-02 -.509E-03 0.333E-02
-.498E+02 0.676E+01 0.263E+02 0.541E+02 -.568E+01 -.270E+02 -.413E+01 -.110E+01 0.652E+00 0.150E-02 0.505E-02 0.185E-03
0.486E+02 0.281E+01 -.421E+02 -.503E+02 -.141E+00 0.441E+02 0.175E+01 -.282E+01 -.207E+01 -.577E-03 0.504E-02 -.187E-03
-.117E+01 -.947E+01 0.137E+01 0.456E+00 0.962E+01 -.232E+01 0.723E+00 -.235E+00 0.103E+01 -.155E-03 0.203E-02 -.298E-02
0.745E+01 -.449E+01 -.300E+01 -.713E+01 0.332E+01 0.313E+01 -.185E+00 0.115E+01 -.203E+00 -.274E-02 0.950E-03 -.199E-02
0.951E+01 -.160E+02 0.149E+02 -.843E+01 0.156E+02 -.142E+02 -.110E+01 0.420E+00 -.659E+00 0.412E-03 -.537E-02 -.254E-02
-.127E+02 0.655E-01 0.315E+01 0.117E+02 0.381E+00 -.215E+01 0.988E+00 -.419E+00 -.986E+00 0.114E-02 -.136E-02 0.280E-02
0.363E+01 0.554E+00 0.930E+01 -.398E+01 -.953E+00 -.929E+01 0.329E+00 0.400E+00 -.280E-01 0.114E-02 -.163E-02 0.222E-02
0.303E+01 0.368E+01 0.482E+01 -.250E+01 -.338E+01 -.497E+01 -.508E+00 -.310E+00 0.137E+00 -.130E-02 -.865E-03 0.511E-02
0.135E+02 -.893E+01 -.934E+01 -.123E+02 0.954E+01 0.921E+01 -.121E+01 -.640E+00 0.166E+00 -.346E-02 -.124E-03 0.178E-02
0.202E+01 -.503E+02 0.533E+02 -.457E+01 0.518E+02 -.556E+02 0.244E+01 -.154E+01 0.223E+01 0.471E-03 -.300E-02 -.282E-02
0.113E+02 0.114E+02 -.222E+01 -.110E+02 -.113E+02 0.335E+01 -.186E+00 -.209E+00 -.108E+01 -.829E-03 -.178E-02 -.192E-02
-.566E+00 0.594E+02 -.291E+02 -.520E+00 -.635E+02 0.295E+02 0.107E+01 0.398E+01 -.373E+00 -.288E-03 -.317E-02 -.472E-02
-.490E+01 0.172E+01 -.219E+01 0.438E+01 -.177E+01 0.149E+01 0.560E+00 0.325E-01 0.564E+00 0.104E-02 0.329E-02 0.584E-03
0.891E+01 0.867E+01 -.422E+01 -.746E+01 -.808E+01 0.298E+01 -.146E+01 -.557E+00 0.119E+01 -.121E-02 0.162E-02 0.352E-02
-.204E+02 0.105E+02 -.362E+02 0.228E+02 -.124E+02 0.393E+02 -.245E+01 0.187E+01 -.314E+01 0.193E-02 0.472E-02 0.404E-02
0.493E+02 -.109E+02 0.254E+02 -.532E+02 0.887E+01 -.267E+02 0.385E+01 0.198E+01 0.133E+01 -.347E-02 0.148E-02 0.185E-02
-.474E+01 0.638E+01 -.609E+00 0.347E+01 -.697E+01 0.378E+00 0.132E+01 0.626E+00 0.136E+00 -.105E-02 -.480E-03 -.373E-05
-.877E+01 0.156E+02 -.925E+01 0.846E+01 -.158E+02 0.889E+01 0.247E+00 0.253E+00 0.381E+00 -.200E-02 -.863E-03 -.556E-02
0.154E+02 0.159E+01 -.631E+00 -.149E+02 -.152E+01 0.104E+01 -.454E+00 -.764E-02 -.388E+00 -.125E-02 0.803E-03 -.271E-02
0.177E+01 0.480E+01 -.165E+01 -.164E+01 -.518E+01 0.172E+01 -.110E+00 0.330E+00 -.337E-01 -.765E-03 0.176E-02 -.258E-02
0.685E+01 -.590E+01 -.457E+01 -.681E+01 0.439E+01 0.431E+01 -.141E+00 0.151E+01 0.191E+00 -.162E-03 0.213E-02 0.381E-03
-.530E+01 0.326E+01 0.105E+02 0.496E+01 -.358E+01 -.101E+02 0.336E+00 0.386E+00 -.416E+00 -.167E-02 0.715E-04 -.616E-03
-.111E+01 0.435E+01 0.606E+01 -.443E-01 -.319E+01 -.581E+01 0.108E+01 -.103E+01 -.267E+00 -.102E-02 -.339E-02 0.429E-03
0.996E+01 0.636E+01 -.895E+01 -.847E+01 -.604E+01 0.809E+01 -.147E+01 -.321E+00 0.815E+00 -.531E-03 -.124E-02 -.118E-02
0.958E+01 0.250E+01 0.517E+00 -.892E+01 -.230E+01 -.873E+00 -.708E+00 -.127E+00 0.264E+00 -.334E-02 0.646E-03 -.101E-02
-.257E+01 0.516E+01 0.150E+01 0.321E+01 -.555E+01 -.137E+01 -.636E+00 0.280E+00 -.201E+00 0.412E-03 0.434E-02 0.146E-02
0.295E+01 -.148E+02 -.314E+01 -.290E+01 0.146E+02 0.295E+01 -.396E-01 0.229E+00 0.157E+00 -.306E-02 0.116E-02 -.499E-03
-.330E+01 -.102E+02 0.303E+01 0.368E+01 0.100E+02 -.189E+01 -.323E+00 0.197E+00 -.127E+01 0.483E-04 0.125E-02 0.141E-02
-.271E+01 -.130E+02 0.103E+02 0.360E+01 0.133E+02 -.987E+01 -.906E+00 -.274E+00 -.424E+00 -.744E-05 -.808E-02 -.342E-02
-.641E+02 0.159E+01 -.255E+02 0.676E+02 -.240E+01 0.267E+02 -.339E+01 0.798E+00 -.121E+01 0.436E-02 -.357E-02 0.402E-02
-.490E+01 -.270E+01 0.941E+01 0.518E+01 0.264E+01 -.917E+01 -.256E+00 0.571E-01 -.988E-01 -.196E-02 -.525E-02 0.340E-02
-.135E+02 0.679E+00 0.992E+00 0.133E+02 -.144E+01 -.721E+00 0.139E+00 0.722E+00 -.235E+00 0.197E-03 -.831E-02 0.114E-01
-.486E+01 -.550E+01 -.113E+02 0.633E+01 0.564E+01 0.108E+02 -.145E+01 -.148E+00 0.535E+00 0.560E-02 -.345E-03 0.792E-03
-.813E+01 -.586E+02 0.415E+02 0.563E+01 0.597E+02 -.439E+02 0.251E+01 -.992E+00 0.252E+01 -.712E-03 -.633E-02 -.553E-02
-.253E+01 0.176E+02 -.205E+01 0.245E+01 -.169E+02 0.364E+01 0.700E-01 -.751E+00 -.155E+01 0.155E-02 -.196E-02 -.158E-02
-.203E+02 0.535E+02 -.300E+02 0.186E+02 -.570E+02 0.300E+02 0.169E+01 0.342E+01 0.188E+00 -.778E-03 -.573E-02 -.819E-02
-.755E+01 0.439E+01 0.163E+01 0.734E+01 -.445E+01 -.144E+01 0.244E+00 0.117E+00 -.109E+00 -.355E-02 0.329E-02 -.196E-02
-.156E+02 0.170E+02 -.185E+01 0.167E+02 -.165E+02 0.900E+00 -.119E+01 -.526E+00 0.928E+00 0.584E-03 -.192E-02 0.712E-02
0.856E+00 0.515E+01 0.861E+01 -.626E+00 -.435E+01 -.826E+01 -.979E-01 -.975E+00 -.315E+00 -.328E-02 0.771E-02 0.235E-02
-.123E+02 -.352E+01 0.464E+01 0.115E+02 0.277E+01 -.475E+01 0.665E+00 0.743E+00 0.195E+00 -.130E-02 0.348E-02 0.572E-02
-.227E+02 -.782E+01 -.791E+01 0.213E+02 0.632E+01 0.742E+01 0.143E+01 0.152E+01 0.467E+00 -.174E-04 -.267E-02 0.141E-02
-.827E+01 0.140E+02 0.429E+00 0.811E+01 -.139E+02 -.149E+00 0.191E+00 -.122E+00 -.250E+00 -.119E-02 -.686E-03 -.951E-02
-.438E+01 0.424E+01 -.178E+01 0.451E+01 -.356E+01 0.222E+01 -.130E+00 -.648E+00 -.449E+00 0.511E-03 -.748E-04 -.111E-02
-.396E+01 0.105E+02 -.108E+02 0.458E+01 -.987E+01 0.104E+02 -.602E+00 -.737E+00 0.488E+00 0.523E-03 0.506E-02 -.390E-02
-.555E+02 -.849E+00 0.199E+02 0.597E+02 0.214E+01 -.209E+02 -.418E+01 -.125E+01 0.101E+01 0.106E-02 0.562E-02 -.855E-03
-.188E+02 0.142E+01 0.749E+01 0.187E+02 -.115E+01 -.688E+01 0.252E-02 -.264E+00 -.675E+00 0.266E-02 0.515E-02 0.147E-02
-.135E+02 -.546E+01 0.128E+01 0.127E+02 0.523E+01 -.163E+01 0.837E+00 0.254E+00 0.468E+00 0.164E-02 -.365E-02 -.114E-02
0.166E+01 0.345E+01 -.282E+01 -.402E+00 -.235E+01 0.321E+01 -.121E+01 -.100E+01 -.316E+00 0.216E-02 0.351E-02 0.281E-02
-.750E+01 -.851E+01 -.231E+01 0.787E+01 0.815E+01 0.238E+01 -.257E+00 0.483E+00 -.370E-01 0.221E-02 0.245E-02 0.297E-03
0.213E+02 -.987E+01 -.340E+02 -.230E+02 0.112E+02 0.374E+02 0.167E+01 -.134E+01 -.352E+01 -.301E-03 0.706E-02 -.475E-03
-.342E+01 -.137E+02 -.711E+01 0.346E+01 0.134E+02 0.625E+01 -.507E-01 0.357E+00 0.763E+00 0.344E-02 0.248E-02 0.877E-03
0.736E+01 0.761E+01 0.882E+01 -.593E+01 -.726E+01 -.812E+01 -.145E+01 -.388E+00 -.682E+00 0.240E-02 0.129E-02 -.201E-04
0.725E+01 -.577E+02 -.579E+02 -.916E+01 0.699E+02 0.719E+02 0.191E+01 -.121E+02 -.139E+02 -.155E-02 -.138E-01 0.205E-02
-.449E+01 0.235E+02 0.526E+02 0.104E+02 -.336E+02 -.681E+02 -.591E+01 0.101E+02 0.155E+02 -.234E-02 -.834E-02 0.117E-01
-.994E+01 -.469E+02 0.788E+02 0.127E+02 0.586E+02 -.937E+02 -.271E+01 -.117E+02 0.148E+02 0.877E-03 -.159E-01 -.368E-02
0.389E+02 0.333E+02 -.101E+03 -.398E+02 -.432E+02 0.117E+03 0.892E+00 0.101E+02 -.159E+02 0.138E-02 -.103E-02 0.138E-01
0.641E+02 -.106E+02 0.778E+02 -.778E+02 0.137E+02 -.940E+02 0.137E+02 -.292E+01 0.163E+02 0.544E-02 -.438E-02 0.689E-02
0.543E+02 0.240E+02 -.827E+02 -.673E+02 -.299E+02 0.984E+02 0.131E+02 0.598E+01 -.157E+02 0.244E-02 -.949E-02 0.153E-01
-.843E+00 -.775E+02 -.549E+02 0.107E+02 0.911E+02 0.677E+02 -.987E+01 -.135E+02 -.127E+02 -.643E-02 -.385E-02 0.532E-02
-.424E+02 -.608E+02 -.316E+02 0.582E+02 0.702E+02 0.428E+02 -.158E+02 -.945E+01 -.112E+02 -.243E-02 0.240E-03 -.469E-02
0.239E+02 -.216E+02 0.684E+02 -.286E+02 0.281E+02 -.794E+02 0.464E+01 -.644E+01 0.110E+02 -.404E-03 -.676E-02 -.210E-02
0.667E+01 0.969E+02 -.706E+02 -.610E+01 -.112E+03 0.876E+02 -.586E+00 0.147E+02 -.170E+02 0.309E-02 -.720E-02 -.131E-01
0.493E+02 0.287E+02 0.345E+02 -.593E+02 -.305E+02 -.451E+02 0.978E+01 0.181E+01 0.107E+02 -.172E-02 -.431E-02 -.710E-02
0.318E+02 -.187E+02 -.665E+02 -.409E+02 0.273E+02 0.812E+02 0.911E+01 -.855E+01 -.146E+02 -.309E-03 -.739E-02 -.113E-01
-.410E+02 -.384E+01 -.441E+02 0.531E+02 -.202E+01 0.596E+02 -.121E+02 0.586E+01 -.156E+02 0.924E-03 -.115E-01 -.538E-02
-.319E+02 -.380E+02 0.887E+02 0.435E+02 0.395E+02 -.104E+03 -.115E+02 -.147E+01 0.154E+02 -.187E-02 -.122E-01 -.932E-02
-.282E+01 -.258E+02 -.526E+02 0.487E+01 0.357E+02 0.656E+02 -.207E+01 -.994E+01 -.129E+02 0.426E-02 -.131E-02 0.358E-02
0.231E+02 0.684E+02 0.603E+02 -.205E+02 -.827E+02 -.783E+02 -.263E+01 0.143E+02 0.179E+02 0.634E-02 0.619E-02 0.101E-01
0.613E+01 -.398E+02 0.659E+02 -.663E+01 0.511E+02 -.800E+02 0.540E+00 -.114E+02 0.142E+02 0.329E-02 0.147E-01 0.317E-04
0.326E+02 0.200E+02 -.828E+02 -.333E+02 -.311E+02 0.974E+02 0.613E+00 0.110E+02 -.146E+02 0.275E-02 0.401E-02 0.394E-02
0.445E+02 -.500E+02 0.796E+02 -.577E+02 0.612E+02 -.967E+02 0.132E+02 -.112E+02 0.171E+02 0.722E-02 0.850E-02 0.537E-02
0.561E+02 0.254E+02 -.896E+02 -.702E+02 -.315E+02 0.109E+03 0.142E+02 0.604E+01 -.191E+02 0.611E-02 0.897E-02 0.102E-01
-.106E+03 0.323E+02 0.794E+02 0.123E+03 -.355E+02 -.984E+02 -.166E+02 0.330E+01 0.191E+02 0.142E-02 -.241E-02 0.109E-01
-.274E+02 -.875E+01 -.168E+02 0.283E+02 0.156E+02 0.241E+02 -.924E+00 -.696E+01 -.729E+01 0.693E-03 -.543E-02 -.309E-02
0.105E+02 0.494E+02 0.699E+02 -.963E+01 -.613E+02 -.860E+02 -.897E+00 0.120E+02 0.160E+02 0.187E-02 0.152E-02 -.106E-01
0.353E+02 -.128E+02 0.536E+02 -.513E+02 0.180E+02 -.653E+02 0.161E+02 -.525E+01 0.118E+02 0.225E-02 -.965E-03 -.103E-02
0.472E+02 0.223E+02 -.872E+02 -.517E+02 -.330E+02 0.103E+03 0.447E+01 0.107E+02 -.159E+02 0.956E-03 0.105E-01 -.384E-02
0.645E+02 -.160E+02 0.686E+02 -.772E+02 0.209E+02 -.828E+02 0.127E+02 -.488E+01 0.141E+02 -.151E-02 0.276E-02 -.487E-02
0.408E+02 0.421E+02 -.552E+02 -.517E+02 -.514E+02 0.673E+02 0.108E+02 0.933E+01 -.122E+02 0.350E-04 0.503E-02 -.755E-02
-.317E+02 -.157E+02 -.653E+02 0.452E+02 0.228E+02 0.805E+02 -.135E+02 -.708E+01 -.152E+02 0.815E-02 0.443E-02 -.711E-02
-.406E+02 0.255E+02 0.704E+02 0.533E+02 -.286E+02 -.867E+02 -.127E+02 0.301E+01 0.163E+02 0.463E-03 0.870E-03 -.147E-01
-.250E+02 -.467E+02 -.443E+02 0.306E+02 0.581E+02 0.600E+02 -.567E+01 -.114E+02 -.157E+02 0.264E-02 0.142E-01 -.756E-03
-.134E+01 0.608E+02 0.507E+02 0.812E+01 -.732E+02 -.669E+02 -.683E+01 0.125E+02 0.162E+02 -.757E-03 0.245E-02 0.239E-02
0.288E+02 -.133E+02 0.590E+02 -.395E+02 0.195E+02 -.726E+02 0.107E+02 -.623E+01 0.136E+02 -.161E-02 0.136E-02 -.221E-02
0.312E+02 0.228E+02 -.599E+02 -.349E+02 -.323E+02 0.730E+02 0.368E+01 0.947E+01 -.132E+02 -.637E-02 -.202E-02 0.670E-02
0.726E+02 -.316E+02 0.841E+02 -.874E+02 0.398E+02 -.103E+03 0.148E+02 -.828E+01 0.190E+02 -.157E-02 -.496E-02 0.205E-02
0.490E+02 0.344E+02 -.693E+02 -.602E+02 -.415E+02 0.836E+02 0.111E+02 0.714E+01 -.144E+02 -.113E-02 0.607E-03 0.554E-02
-.863E+02 0.853E+01 0.747E+02 0.101E+03 -.102E+02 -.909E+02 -.145E+02 0.168E+01 0.161E+02 0.410E-02 0.755E-02 0.340E-02
-.579E+02 -.249E+02 -.262E+02 0.678E+02 0.314E+02 0.369E+02 -.983E+01 -.647E+01 -.107E+02 0.148E-02 0.543E-02 -.115E-02
-.170E+02 0.625E+02 0.658E+02 0.257E+02 -.783E+02 -.842E+02 -.874E+01 0.158E+02 0.184E+02 -.302E-02 0.426E-02 -.714E-03
0.621E+02 -.139E+02 0.512E+02 -.795E+02 0.177E+02 -.608E+02 0.175E+02 -.384E+01 0.960E+01 0.166E-02 0.791E-02 -.114E-02
-.260E+02 0.515E+01 -.622E+02 0.339E+02 -.173E+02 0.777E+02 -.782E+01 0.120E+02 -.156E+02 -.242E-02 -.294E-02 -.357E-02
0.531E+02 -.546E+02 0.612E+02 -.678E+02 0.639E+02 -.767E+02 0.148E+02 -.938E+01 0.156E+02 -.606E-02 0.162E-02 -.210E-02
0.554E+02 0.419E+02 -.709E+02 -.683E+02 -.513E+02 0.860E+02 0.128E+02 0.937E+01 -.152E+02 -.312E-02 0.227E-02 -.326E-02
-.588E+02 0.647E+02 0.496E+02 0.708E+02 -.789E+02 -.615E+02 -.119E+02 0.142E+02 0.119E+02 -.132E-02 0.124E-01 -.469E-02
0.104E+02 -.643E+02 -.621E+02 -.112E+02 0.774E+02 0.792E+02 0.783E+00 -.132E+02 -.171E+02 -.201E-03 -.852E-02 -.953E-03
-.296E+01 0.377E+02 0.754E+02 0.300E+01 -.507E+02 -.920E+02 -.606E-01 0.131E+02 0.166E+02 -.323E-03 -.453E-02 0.572E-02
-.132E+02 -.451E+02 0.854E+02 0.182E+02 0.568E+02 -.101E+03 -.504E+01 -.117E+02 0.158E+02 0.129E-02 -.746E-02 -.325E-02
0.705E+01 0.487E+02 -.661E+02 -.867E+01 -.614E+02 0.821E+02 0.158E+01 0.127E+02 -.160E+02 -.138E-02 0.397E-02 0.922E-02
0.367E+02 -.299E+02 0.727E+02 -.481E+02 0.370E+02 -.865E+02 0.113E+02 -.714E+01 0.138E+02 -.320E-02 -.318E-02 0.611E-02
0.449E+02 0.539E+01 -.611E+02 -.573E+02 -.610E+01 0.765E+02 0.125E+02 0.677E+00 -.153E+02 -.999E-03 0.590E-04 0.697E-02
-.446E+02 -.516E+02 -.793E+02 0.588E+02 0.626E+02 0.945E+02 -.143E+02 -.110E+02 -.151E+02 -.131E-02 0.758E-03 0.435E-02
-.223E+02 0.251E+02 0.496E+02 0.347E+02 -.358E+02 -.621E+02 -.124E+02 0.108E+02 0.125E+02 -.723E-02 -.167E-02 0.512E-02
-.114E+02 -.598E+02 -.785E+02 0.164E+02 0.710E+02 0.938E+02 -.508E+01 -.112E+02 -.153E+02 -.510E-02 0.137E-02 0.711E-03
0.248E+02 -.361E+02 0.447E+02 -.268E+02 0.456E+02 -.576E+02 0.191E+01 -.942E+01 0.130E+02 -.380E-02 0.509E-05 0.183E-02
-.944E+01 0.992E+02 -.749E+02 0.110E+02 -.114E+03 0.915E+02 -.157E+01 0.153E+02 -.165E+02 -.182E-02 -.637E-02 -.100E-01
0.367E+02 0.491E+02 0.264E+02 -.466E+02 -.549E+02 -.380E+02 0.979E+01 0.577E+01 0.116E+02 0.915E-03 -.227E-02 -.388E-02
0.269E+02 -.260E+02 -.633E+02 -.323E+02 0.399E+02 0.753E+02 0.528E+01 -.138E+02 -.119E+02 -.324E-03 -.382E-02 -.620E-02
-.489E+02 -.131E+02 -.393E+02 0.631E+02 0.930E+01 0.560E+02 -.142E+02 0.383E+01 -.167E+02 0.197E-03 -.787E-02 -.401E-02
-.742E+01 -.412E+02 0.868E+02 0.163E+02 0.436E+02 -.100E+03 -.894E+01 -.232E+01 0.133E+02 0.637E-03 -.697E-02 -.520E-02
-.683E+00 -.253E+02 -.472E+02 0.461E+00 0.362E+02 0.605E+02 0.270E+00 -.109E+02 -.131E+02 0.224E-02 0.439E-02 0.396E-02
-.295E+02 0.255E+02 0.827E+02 0.386E+02 -.335E+02 -.984E+02 -.912E+01 0.798E+01 0.155E+02 -.492E-02 0.427E-02 0.672E-02
0.267E+02 -.482E+02 0.562E+02 -.333E+02 0.618E+02 -.730E+02 0.660E+01 -.136E+02 0.169E+02 0.257E-02 0.101E-01 0.403E-02
0.259E+02 0.439E+02 -.348E+02 -.295E+02 -.556E+02 0.482E+02 0.354E+01 0.117E+02 -.135E+02 -.413E-02 -.162E-02 -.116E-02
0.752E+02 -.291E+02 0.703E+02 -.901E+02 0.377E+02 -.856E+02 0.148E+02 -.857E+01 0.152E+02 -.581E-02 0.671E-02 0.398E-02
-.357E+02 -.610E+00 -.854E+02 0.486E+02 0.335E+01 0.103E+03 -.130E+02 -.266E+01 -.179E+02 -.110E-02 -.396E-03 0.108E-02
-.208E+02 0.270E+02 0.702E+02 0.348E+02 -.293E+02 -.906E+02 -.139E+02 0.229E+01 0.204E+02 0.716E-03 0.213E-02 0.458E-02
0.608E+02 -.721E+01 -.397E+02 -.721E+02 0.169E+02 0.483E+02 0.113E+02 -.974E+01 -.854E+01 -.983E-03 -.255E-02 -.184E-02
-.261E+02 0.538E+02 0.628E+02 0.308E+02 -.665E+02 -.791E+02 -.466E+01 0.127E+02 0.163E+02 -.174E-02 -.247E-03 -.759E-02
0.725E+01 -.403E+02 0.637E+02 -.597E+01 0.540E+02 -.786E+02 -.133E+01 -.137E+02 0.149E+02 -.187E-02 -.168E-02 -.298E-02
0.277E+02 0.420E+02 -.755E+02 -.350E+02 -.537E+02 0.918E+02 0.734E+01 0.117E+02 -.163E+02 -.874E-03 0.766E-02 0.410E-04
0.408E+02 -.140E+02 0.654E+02 -.537E+02 0.195E+02 -.807E+02 0.130E+02 -.547E+01 0.153E+02 -.556E-03 0.147E-04 -.236E-02
0.534E+02 0.456E+02 -.627E+02 -.665E+02 -.554E+02 0.768E+02 0.131E+02 0.988E+01 -.142E+02 -.134E-02 0.160E-02 -.397E-02
-.503E+02 -.218E+02 -.769E+02 0.630E+02 0.304E+02 0.920E+02 -.127E+02 -.862E+01 -.151E+02 -.336E-02 0.425E-02 -.216E-02
-.413E+02 0.474E+02 0.744E+02 0.559E+02 -.545E+02 -.921E+02 -.147E+02 0.712E+01 0.179E+02 0.321E-02 0.756E-03 -.639E-02
-.363E+02 -.196E+02 -.939E+02 0.451E+02 0.294E+02 0.112E+03 -.881E+01 -.979E+01 -.183E+02 0.856E-04 0.401E-02 0.158E-02
-.498E+01 0.469E+02 0.692E+02 0.628E+01 -.578E+02 -.842E+02 -.131E+01 0.109E+02 0.150E+02 -.162E-02 -.436E-03 -.309E-02
0.125E+02 -.315E+02 0.659E+02 -.136E+02 0.417E+02 -.800E+02 0.115E+01 -.103E+02 0.140E+02 -.466E-03 -.225E-02 -.767E-03
0.987E+01 0.409E+02 -.776E+02 -.140E+02 -.520E+02 0.953E+02 0.417E+01 0.112E+02 -.177E+02 -.170E-03 -.162E-02 0.365E-03
0.291E+02 -.507E+02 0.485E+02 -.413E+02 0.636E+02 -.602E+02 0.122E+02 -.130E+02 0.117E+02 0.171E-02 -.527E-02 -.290E-02
0.492E+02 0.303E+02 -.699E+02 -.638E+02 -.372E+02 0.858E+02 0.146E+02 0.697E+01 -.159E+02 -.259E-02 -.359E-02 -.872E-03
-.477E+02 -.164E+02 -.762E+02 0.630E+02 0.204E+02 0.938E+02 -.152E+02 -.408E+01 -.177E+02 -.381E-02 -.301E-03 -.119E-02
-.807E+01 0.368E+02 0.714E+02 0.206E+02 -.452E+02 -.870E+02 -.125E+02 0.839E+01 0.156E+02 -.417E-02 0.639E-03 -.104E-02
0.158E+02 -.423E+02 -.741E+02 -.165E+02 0.553E+02 0.917E+02 0.653E+00 -.131E+02 -.175E+02 -.375E-02 0.155E-02 -.186E-02
-.221E+02 0.368E+02 0.785E+02 0.257E+02 -.508E+02 -.965E+02 -.351E+01 0.140E+02 0.180E+02 0.420E-03 0.387E-02 0.354E-02
0.142E+02 -.505E+02 0.699E+02 -.166E+02 0.619E+02 -.869E+02 0.238E+01 -.115E+02 0.168E+02 -.617E-02 0.139E-02 -.318E-03
-.143E+02 0.693E+01 -.591E+02 0.175E+02 -.194E+02 0.773E+02 -.305E+01 0.125E+02 -.181E+02 0.126E-02 -.145E-02 0.409E-03
0.292E+02 -.466E+02 0.458E+02 -.405E+02 0.534E+02 -.578E+02 0.113E+02 -.688E+01 0.121E+02 0.180E-02 0.258E-02 0.304E-02
0.413E+02 0.869E+01 -.667E+02 -.533E+02 -.150E+02 0.811E+02 0.121E+02 0.639E+01 -.144E+02 -.256E-02 0.154E-02 0.136E-02
-.260E+02 -.341E+02 -.535E+02 0.388E+02 0.454E+02 0.653E+02 -.129E+02 -.113E+02 -.117E+02 0.457E-03 0.393E-02 0.136E-02
0.197E+00 0.426E+02 0.488E+02 0.988E+01 -.533E+02 -.600E+02 -.101E+02 0.106E+02 0.112E+02 -.420E-03 0.583E-02 0.686E-03
-.215E+02 -.523E+02 -.574E+02 0.230E+02 0.626E+02 0.717E+02 -.157E+01 -.103E+02 -.144E+02 0.167E-02 -.118E-01 -.150E-02
-.661E+02 0.359E+02 0.435E+02 0.757E+02 -.469E+02 -.573E+02 -.961E+01 0.111E+02 0.138E+02 0.181E-02 -.121E-01 0.151E-01
-.238E+01 -.509E+02 0.854E+02 0.110E+01 0.634E+02 -.102E+03 0.119E+01 -.126E+02 0.165E+02 -.216E-02 -.131E-01 -.416E-02
-.108E+02 0.536E+02 -.714E+02 0.622E+01 -.656E+02 0.874E+02 0.472E+01 0.121E+02 -.160E+02 0.196E-02 -.627E-02 0.149E-01
0.326E+02 -.315E+02 0.646E+02 -.445E+02 0.391E+02 -.781E+02 0.120E+02 -.765E+01 0.135E+02 -.247E-02 -.112E-01 0.135E-01
0.275E+02 0.422E+02 -.479E+02 -.392E+02 -.522E+02 0.608E+02 0.116E+02 0.100E+02 -.130E+02 0.111E-02 -.923E-02 0.118E-01
-.102E+03 -.487E+02 -.713E+02 0.118E+03 0.605E+02 0.854E+02 -.163E+02 -.118E+02 -.140E+02 0.868E-02 -.387E-02 0.244E-02
-.477E+02 0.176E+02 0.583E+02 0.611E+02 -.241E+02 -.733E+02 -.135E+02 0.654E+01 0.151E+02 0.734E-02 -.116E-02 0.381E-02
-.112E+02 -.510E+02 -.771E+02 0.121E+02 0.622E+02 0.915E+02 -.901E+00 -.113E+02 -.143E+02 0.648E-02 0.253E-02 0.676E-03
-.113E+02 -.288E+02 0.465E+02 0.115E+02 0.397E+02 -.607E+02 -.147E+00 -.108E+02 0.142E+02 0.479E-02 -.105E-02 0.204E-02
-.230E+02 0.886E+02 -.671E+02 0.260E+02 -.102E+03 0.826E+02 -.295E+01 0.139E+02 -.155E+02 -.201E-02 -.958E-02 -.164E-01
0.298E+02 0.180E+02 0.417E+02 -.412E+02 -.173E+02 -.548E+02 0.113E+02 -.704E+00 0.130E+02 0.456E-03 -.687E-02 -.857E-02
0.159E+02 -.101E+02 -.840E+02 -.249E+02 0.193E+02 0.996E+02 0.899E+01 -.925E+01 -.155E+02 0.434E-03 -.607E-02 -.870E-02
-.630E+02 -.305E+02 -.594E+02 0.767E+02 0.304E+02 0.777E+02 -.137E+02 0.105E+00 -.182E+02 -.793E-03 -.135E-01 -.611E-02
-.357E+02 -.335E+02 0.103E+03 0.477E+02 0.341E+02 -.120E+03 -.118E+02 -.588E+00 0.166E+02 0.772E-03 -.830E-02 -.558E-02
-.272E+02 -.326E+02 -.554E+02 0.319E+02 0.437E+02 0.709E+02 -.478E+01 -.112E+02 -.156E+02 -.557E-02 0.302E-03 0.425E-02
0.197E+01 0.523E+02 0.754E+02 -.797E+01 -.652E+02 -.907E+02 0.603E+01 0.130E+02 0.153E+02 -.199E-02 0.127E-02 0.136E-01
0.389E+01 -.298E+02 0.615E+02 -.671E+01 0.399E+02 -.754E+02 0.287E+01 -.102E+02 0.138E+02 -.617E-02 0.136E-01 0.137E-02
-.365E+02 0.364E+02 -.521E+02 0.412E+02 -.484E+02 0.657E+02 -.474E+01 0.121E+02 -.136E+02 0.161E-02 0.371E-02 0.551E-02
0.357E+02 -.891E+01 0.814E+02 -.489E+02 0.109E+02 -.979E+02 0.131E+02 -.199E+01 0.164E+02 -.209E-02 0.120E-01 0.649E-02
0.353E+02 0.406E+01 -.602E+02 -.491E+02 -.607E+01 0.770E+02 0.138E+02 0.209E+01 -.168E+02 -.517E-02 0.657E-02 0.555E-02
-.665E+02 0.691E+01 -.840E+02 0.823E+02 -.493E+01 0.101E+03 -.159E+02 -.198E+01 -.171E+02 0.990E-03 -.400E-02 0.459E-02
-.490E+02 0.328E+02 0.695E+02 0.635E+02 -.395E+02 -.860E+02 -.146E+02 0.672E+01 0.165E+02 -.156E-02 0.264E-03 0.567E-02
0.194E+02 -.296E+02 -.723E+02 -.272E+02 0.429E+02 0.874E+02 0.784E+01 -.133E+02 -.151E+02 0.746E-03 -.429E-02 -.232E-02
-.229E+02 0.497E+02 0.629E+02 0.251E+02 -.603E+02 -.789E+02 -.219E+01 0.107E+02 0.160E+02 -.799E-03 0.272E-02 -.130E-01
-.173E+02 -.409E+02 0.701E+02 0.190E+02 0.549E+02 -.865E+02 -.176E+01 -.140E+02 0.164E+02 -.581E-04 -.433E-02 -.713E-03
0.319E+02 0.319E+02 -.987E+02 -.420E+02 -.420E+02 0.117E+03 0.101E+02 0.101E+02 -.184E+02 0.228E-03 0.137E-01 -.368E-02
0.144E+02 -.470E+02 0.401E+02 -.235E+02 0.615E+02 -.495E+02 0.918E+01 -.144E+02 0.919E+01 0.248E-02 0.499E-02 -.342E-02
0.269E+02 0.366E+02 -.665E+02 -.393E+02 -.446E+02 0.800E+02 0.124E+02 0.790E+01 -.135E+02 0.128E-02 0.305E-02 -.393E-02
-.532E+02 -.123E+02 -.655E+02 0.654E+02 0.187E+02 0.801E+02 -.123E+02 -.636E+01 -.145E+02 -.414E-02 0.445E-02 -.887E-02
-.477E+02 0.382E+02 0.571E+02 0.599E+02 -.440E+02 -.711E+02 -.122E+02 0.584E+01 0.140E+02 -.502E-02 0.413E-03 -.919E-02
-.598E+02 -.353E+02 -.416E+02 0.695E+02 0.462E+02 0.552E+02 -.973E+01 -.108E+02 -.137E+02 -.227E-02 0.121E-01 -.218E-02
-.197E+02 0.311E+02 0.557E+02 0.196E+02 -.403E+02 -.676E+02 0.883E-01 0.916E+01 0.118E+02 0.256E-02 0.960E-02 0.131E-02
0.456E+02 -.201E+02 0.631E+02 -.632E+02 0.252E+02 -.782E+02 0.177E+02 -.511E+01 0.151E+02 0.243E-02 -.731E-03 -.184E-02
0.439E+02 0.109E+02 -.636E+02 -.612E+02 -.143E+02 0.779E+02 0.173E+02 0.321E+01 -.144E+02 0.759E-02 0.160E-02 0.342E-02
0.201E+02 -.382E+02 0.393E+02 -.287E+02 0.482E+02 -.481E+02 0.863E+01 -.998E+01 0.882E+01 -.501E-03 -.976E-03 0.417E-02
0.938E+01 0.477E+02 -.333E+02 -.174E+02 -.610E+02 0.397E+02 0.803E+01 0.133E+02 -.646E+01 0.317E-02 0.121E-02 -.955E-03
-.646E+02 -.219E+00 -.771E+02 0.784E+02 -.106E+01 0.952E+02 -.139E+02 0.129E+01 -.181E+02 0.516E-02 0.549E-02 0.129E-02
-.484E+02 0.155E+02 0.806E+02 0.624E+02 -.199E+02 -.977E+02 -.141E+02 0.428E+01 0.169E+02 -.435E-04 0.138E-02 -.101E-02
0.198E+00 -.524E+02 -.815E+02 -.316E+01 0.663E+02 0.989E+02 0.293E+01 -.140E+02 -.173E+02 0.215E-02 0.179E-02 0.112E-02
-.410E+02 0.594E+02 0.687E+02 0.501E+02 -.754E+02 -.868E+02 -.915E+01 0.160E+02 0.182E+02 0.238E-02 0.605E-02 0.438E-03
-.752E+01 -.598E+02 0.671E+02 0.643E+01 0.722E+02 -.851E+02 0.114E+01 -.125E+02 0.179E+02 0.502E-02 0.473E-02 0.107E-02
-.245E+01 0.171E+02 -.680E+02 0.167E+01 -.306E+02 0.863E+02 0.720E+00 0.135E+02 -.184E+02 0.966E-03 -.425E-02 -.281E-02
0.243E+02 -.103E+03 0.439E+02 -.328E+02 0.124E+03 -.510E+02 0.866E+01 -.211E+02 0.703E+01 0.330E-02 0.158E-02 -.317E-02
0.310E+02 0.196E+02 -.467E+02 -.403E+02 -.264E+02 0.566E+02 0.934E+01 0.678E+01 -.976E+01 0.522E-02 0.276E-02 0.217E-02
-.890E+02 0.559E+02 0.570E+02 0.105E+03 -.694E+02 -.704E+02 -.162E+02 0.135E+02 0.134E+02 0.141E-02 0.936E-02 0.124E-02
-.500E+01 -.237E+01 0.652E+01 0.318E+01 0.527E+01 -.505E+01 0.183E+01 -.296E+01 -.139E+01 -.505E-03 -.105E-02 0.323E-02
-.265E+01 -.757E+01 0.121E+02 0.603E+01 0.938E+01 -.109E+02 -.328E+01 -.171E+01 -.112E+01 -.100E-02 -.389E-02 -.593E-02
0.107E+02 0.649E+01 -.192E+02 -.126E+02 -.918E+01 0.178E+02 0.194E+01 0.266E+01 0.138E+01 0.439E-04 -.450E-03 0.212E-02
0.389E+01 0.632E+01 -.152E+02 -.564E+01 -.979E+01 0.141E+02 0.153E+01 0.334E+01 0.907E+00 -.164E-02 0.300E-02 0.471E-03
0.211E+01 0.783E+01 -.160E+02 -.263E+01 -.117E+02 0.155E+02 0.455E+00 0.390E+01 0.523E+00 -.248E-03 0.293E-02 -.106E-02
0.216E+01 -.425E+00 0.161E+02 0.130E+01 0.211E+01 -.150E+02 -.334E+01 -.155E+01 -.962E+00 0.176E-03 -.167E-02 -.256E-02
0.359E+01 -.250E+01 -.881E+01 -.226E+01 0.524E+01 0.768E+01 -.125E+01 -.264E+01 0.114E+01 0.431E-04 0.357E-02 0.305E-02
-.533E+01 -.117E+02 0.146E+02 0.814E+01 0.137E+02 -.134E+02 -.273E+01 -.188E+01 -.126E+01 0.659E-03 -.436E-02 -.515E-02
-.990E+01 -.133E+01 -.164E+02 0.891E+01 -.108E+01 0.154E+02 0.830E+00 0.237E+01 0.926E+00 -.303E-03 0.348E-02 -.133E-02
0.308E+01 0.393E+02 -.464E+01 -.330E+01 -.444E+02 0.610E+01 0.277E+00 0.515E+01 -.144E+01 0.253E-03 0.111E-02 0.376E-03
0.460E+02 -.241E+01 -.462E+01 -.513E+02 0.233E+01 0.589E+01 0.520E+01 0.104E-01 -.128E+01 -.195E-03 -.127E-02 -.183E-02
0.212E+01 -.437E+02 -.139E+01 -.175E+01 0.488E+02 0.479E+00 -.366E+00 -.521E+01 0.947E+00 0.103E-03 0.268E-03 0.420E-03
0.525E+01 -.404E+02 0.523E+01 -.549E+01 0.455E+02 -.685E+01 0.274E+00 -.504E+01 0.170E+01 -.747E-03 0.812E-03 0.315E-03
0.161E+02 -.364E+02 0.124E+02 -.172E+02 0.411E+02 -.147E+02 0.116E+01 -.468E+01 0.229E+01 -.273E-03 0.154E-04 -.390E-03
0.457E+02 -.406E+01 -.454E+01 -.509E+02 0.410E+01 0.612E+01 0.508E+01 -.144E+00 -.162E+01 0.702E-04 -.549E-03 -.908E-03
-.296E+01 0.415E+02 0.688E+01 0.314E+01 -.467E+02 -.828E+01 -.215E+00 0.519E+01 0.145E+01 0.131E-03 0.149E-02 0.137E-02
0.455E+02 -.223E-01 -.608E+00 -.508E+02 -.306E+00 0.154E+01 0.528E+01 0.308E+00 -.939E+00 0.470E-03 -.905E-03 -.120E-02
0.108E+02 -.358E+02 0.540E+01 -.115E+02 0.408E+02 -.728E+01 0.658E+00 -.507E+01 0.190E+01 0.186E-03 -.263E-03 -.150E-03
-.183E+02 -.348E+01 0.373E+02 0.213E+02 0.346E+01 -.418E+02 -.298E+01 -.224E-01 0.451E+01 -.601E-03 -.731E-03 0.212E-02
-.312E+01 0.125E+02 0.358E+02 0.342E+01 -.156E+02 -.405E+02 -.189E+00 0.299E+01 0.457E+01 -.639E-03 -.655E-03 -.139E-02
-.114E+02 0.803E+01 -.388E+02 0.142E+02 -.883E+01 0.434E+02 -.284E+01 0.700E+00 -.454E+01 -.846E-04 -.346E-03 -.140E-03
-.161E+02 -.577E+00 -.370E+02 0.194E+02 0.847E+00 0.416E+02 -.320E+01 -.326E+00 -.444E+01 -.786E-03 0.647E-03 -.214E-03
-.177E+02 -.107E+02 -.344E+02 0.210E+02 0.122E+02 0.386E+02 -.323E+01 -.157E+01 -.408E+01 0.728E-04 0.411E-03 -.120E-03
-.148E+00 0.158E+02 0.363E+02 0.742E-01 -.188E+02 -.410E+02 0.129E+00 0.297E+01 0.460E+01 -.264E-04 0.437E-05 -.175E-03
0.170E+02 -.361E+01 -.353E+02 -.201E+02 0.351E+01 0.399E+02 0.308E+01 0.181E+00 -.454E+01 0.237E-03 0.674E-03 0.536E-03
-.567E+01 0.114E+02 0.390E+02 0.652E+01 -.143E+02 -.435E+02 -.741E+00 0.297E+01 0.451E+01 0.563E-03 -.493E-03 -.736E-03
-.181E+02 -.405E+01 -.377E+02 0.214E+02 0.485E+01 0.424E+02 -.321E+01 -.815E+00 -.444E+01 -.409E-03 0.902E-03 -.779E-03
-----------------------------------------------------------------------------------------------
-.437E+01 0.128E+02 -.583E+01 -.234E-12 -.864E-12 -.902E-12 0.437E+01 -.127E+02 0.583E+01 0.487E-03 -.264E-02 0.393E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44102 1.30445 0.06187 -0.111462 0.031956 0.018763
4.06853 1.02334 5.48307 0.047870 0.098189 0.024919
1.11567 3.85101 1.83720 -0.005989 -0.055613 0.058015
3.59692 3.49059 3.64086 0.040108 0.027315 0.020651
1.64089 1.30314 7.37862 -0.118123 -0.092246 -0.078354
3.90331 0.81444 12.95545 0.059872 0.164936 0.153816
0.97528 3.89855 9.10634 0.008247 -0.077365 -0.084775
3.39891 3.48522 11.01083 -0.049420 -0.012200 0.006539
1.59659 6.33983 -0.02384 -0.061177 0.110672 0.037827
4.06892 6.05726 5.36731 -0.129150 -0.117099 -0.011366
0.97164 8.73964 1.88502 0.099111 0.008761 -0.128573
3.45238 8.45723 3.58694 -0.066611 0.035028 -0.006937
1.36192 6.45600 7.24437 0.016894 0.066606 -0.143349
4.00537 5.87140 12.83634 0.111344 0.066423 0.065512
0.88134 8.78037 9.23844 0.013837 0.068443 0.020148
3.42657 8.30318 11.00241 0.011503 -0.027843 0.017428
1.37268 11.22908 0.08679 -0.111152 -0.022282 -0.036347
4.08251 10.88917 5.46698 -0.067213 0.060247 0.108586
0.78217 13.65260 1.97800 0.032995 -0.017149 0.033733
3.41083 13.28000 3.63074 0.113371 0.056342 -0.016295
1.42523 11.30986 7.43164 0.171736 -0.020215 -0.063842
4.02211 10.76759 12.83680 0.036238 -0.138947 -0.013111
1.15082 13.71870 9.35777 0.012368 -0.083315 0.072818
3.67353 13.13562 11.03089 0.131290 -0.021688 -0.070728
6.40364 1.39905 0.06907 -0.020611 0.004877 0.032300
8.87121 1.05336 5.53285 0.040666 0.026386 0.010535
6.01471 3.95376 1.78332 -0.026407 -0.000473 -0.009809
8.44242 3.48552 3.67477 0.021965 -0.007394 -0.012283
6.48643 1.46894 7.37695 -0.051656 -0.035089 0.031326
8.75680 0.85408 12.90227 -0.116505 0.010978 -0.034221
5.86699 4.04028 9.10059 0.065821 -0.023151 0.042915
8.27214 3.55991 11.02260 -0.011249 -0.112701 -0.040752
6.41628 6.41358 14.60615 0.038616 -0.011787 -0.131701
8.99903 5.89514 5.53711 -0.017433 0.037192 -0.053094
5.84136 8.77973 1.74985 -0.028522 0.028738 -0.005897
8.42947 8.32658 3.69391 -0.052459 -0.010220 0.050499
6.44998 6.44300 7.17879 0.047974 0.035482 -0.094391
8.93258 5.90385 12.89005 -0.067722 0.027771 0.015588
5.90348 8.77070 9.16488 0.045789 0.067450 0.013021
8.32602 8.27170 11.00644 0.020519 -0.049969 0.028723
6.46240 11.23573 0.02991 -0.097722 0.008448 -0.066773
8.88956 10.81016 5.55841 -0.010763 0.061480 -0.017738
5.82285 13.70729 1.88431 -0.075194 0.126181 -0.022445
8.17080 13.31160 3.81916 0.022164 0.001629 -0.039934
6.48656 11.22013 7.38242 -0.046946 0.070393 -0.093924
8.82373 10.70662 12.83129 0.008498 -0.101564 -0.063876
6.03122 13.70309 9.17788 0.006334 -0.012884 -0.033725
8.46837 13.15182 11.03732 0.060985 0.008035 -0.133867
11.20501 1.37348 -0.00189 -0.016918 -0.027116 0.001661
13.64903 0.90664 5.49965 0.121586 -0.016086 -0.002377
10.91132 3.85829 1.81480 0.022143 -0.011082 0.142485
13.36021 3.38576 3.66077 -0.020566 -0.051977 0.047333
11.33445 1.53613 7.35174 0.023621 -0.008768 0.009720
13.66775 0.90141 12.96942 0.009096 0.107558 0.120499
10.78764 4.02622 9.18924 -0.003078 -0.058492 0.039498
13.23976 3.55799 11.01995 -0.076707 -0.011300 0.128037
11.39409 6.35049 0.02002 0.027623 0.059368 0.079690
13.71644 5.86491 5.48935 -0.048122 -0.089746 -0.018392
10.81516 8.83783 1.85288 0.129409 -0.160124 0.035054
13.22826 8.32920 3.69071 -0.084763 -0.003021 0.092450
11.37426 6.43050 7.36875 0.021583 0.011825 -0.022340
13.84815 5.95414 12.88443 0.030220 0.023226 0.020657
10.77872 8.83977 9.20510 0.003855 0.031087 -0.005401
13.17616 8.45132 11.14354 0.015667 -0.102011 0.018181
11.10744 11.29559 -0.00896 0.025464 0.043641 0.067483
13.74281 10.77134 5.58130 -0.104602 0.010442 -0.065195
10.47916 13.64841 1.81235 0.053947 0.024135 0.116889
12.93309 13.22925 3.74804 0.048431 0.104019 0.079505
11.31550 11.24917 7.38720 0.112599 0.128295 0.034118
13.73468 10.89839 12.87235 -0.039858 0.016717 -0.052235
10.92486 13.73721 9.16474 -0.011829 0.030584 -0.101826
13.42392 13.28118 11.06580 -0.014527 -0.037602 0.016729
1.06895 0.39291 1.35132 -0.000320 0.042007 0.005261
3.97756 2.01240 4.20062 -0.004276 0.037017 0.033187
1.34738 2.83470 0.58844 0.049770 -0.051202 -0.031908
3.80254 4.51195 4.89267 -0.011219 0.136756 0.139000
4.48655 3.80042 2.31280 -0.000501 0.111796 0.012027
2.05567 3.51909 3.12640 0.034385 -0.005438 -0.000777
3.12659 1.49111 6.71829 0.010685 0.035771 0.029213
1.78606 0.33203 8.70387 -0.047399 0.003997 0.005723
1.19487 2.74375 7.97871 -0.062915 0.075450 0.059806
3.72098 4.34774 12.35746 -0.012330 -0.053271 -0.016056
4.43694 3.72904 9.77841 -0.159113 -0.016497 0.046440
1.95076 3.89811 10.39518 0.009540 0.014847 0.036409
2.93187 0.91545 -0.45226 0.054283 -0.004935 -0.057417
0.47516 1.14223 13.47169 0.062662 -0.000273 0.024517
1.40643 5.31516 1.21618 -0.015057 -0.007995 0.083695
3.83623 6.93803 4.01022 -0.006946 0.044633 -0.087418
1.27215 7.80014 0.59958 0.040340 -0.035032 -0.000840
3.74125 9.38442 4.91014 -0.101079 -0.032761 -0.031147
4.26937 8.91168 2.24188 0.013343 0.024011 0.043700
1.87398 8.45552 3.20596 0.074238 0.008107 0.045387
0.55838 6.07153 5.86726 0.076490 0.086001 0.105382
1.18304 5.30010 8.35650 -0.043803 -0.158265 0.021195
3.74167 6.80274 11.53690 -0.003246 0.081880 -0.107634
0.72225 7.77811 7.97150 0.055516 -0.025173 0.029306
3.60710 9.27126 12.31136 -0.045578 0.054646 -0.019803
4.37587 8.65722 9.71694 0.017592 0.019325 -0.079942
1.91281 8.31440 10.41438 -0.043469 0.024744 -0.094754
3.12206 6.27758 14.14324 0.030122 -0.027720 -0.029701
0.65715 6.07013 13.40315 -0.027961 -0.068414 0.049011
1.30377 10.23849 1.37275 -0.037281 0.012236 -0.036625
3.90591 11.81503 4.12438 -0.046781 0.025694 -0.002852
0.78295 12.63098 0.71542 0.016969 0.008729 -0.028408
3.63683 14.28704 4.90466 -0.016780 -0.065716 -0.083007
4.24495 13.68006 2.29408 0.006116 -0.104541 0.006017
1.84701 13.28730 3.17163 -0.092919 -0.000746 -0.086077
0.54609 10.99410 6.08789 0.013551 -0.029848 0.001752
1.38686 10.18058 8.59870 0.018293 -0.020563 -0.014921
4.06953 11.61409 11.42229 0.047530 0.028076 0.013824
0.85210 12.65815 8.16961 0.009900 -0.036114 -0.010337
3.96768 14.00565 12.38243 0.012426 -0.128985 -0.061077
4.49457 13.65715 9.72128 0.111672 -0.006106 0.053670
2.11046 13.19507 10.57602 -0.110376 0.017902 -0.143577
0.49011 10.70395 13.53870 0.053577 0.026987 0.030204
6.10027 0.49980 1.38331 0.000129 -0.128471 0.044364
8.65925 1.95967 4.19758 -0.018920 0.052520 -0.079035
6.32953 2.94649 0.55005 -0.010860 -0.007060 0.021178
8.68286 4.40020 4.99835 -0.038022 -0.020224 -0.018240
9.40440 3.84004 2.41861 -0.072622 0.006113 -0.021455
6.93447 3.70416 3.10220 0.063817 -0.030492 0.061702
8.00738 1.52311 6.82330 -0.100121 0.021986 0.058485
5.56742 0.98041 6.11835 0.043291 0.041105 0.013125
6.38130 0.47677 8.66852 -0.045717 0.032655 0.012797
6.13407 2.94687 7.92557 -0.005431 0.042984 0.106800
8.64548 4.38331 12.38339 0.011052 0.032884 0.071929
9.34548 3.66941 9.80273 -0.113356 0.021810 0.026641
6.91200 4.13632 10.33009 -0.070998 -0.017646 0.057564
7.89552 1.04194 -0.44656 0.071966 -0.005933 -0.069156
5.39085 1.17673 13.53512 -0.077724 0.036249 -0.129289
6.21973 5.44371 1.17128 0.050401 -0.083739 0.111066
8.94106 6.88085 4.25823 -0.008014 0.002923 -0.084788
5.96874 7.89753 0.36905 0.021734 -0.045125 0.072916
8.57649 9.33103 4.98131 -0.017290 -0.065872 -0.134878
9.27992 8.80089 2.38454 -0.083800 -0.020358 -0.018161
8.02696 6.23938 6.80996 -0.093980 0.083654 -0.024601
5.65911 6.20893 5.77181 0.030721 0.021025 0.093628
5.87819 5.46714 8.33544 -0.024158 -0.064602 0.058139
8.74115 6.79999 11.54397 0.027060 0.015700 0.001482
6.19743 7.93017 7.79648 -0.053274 -0.029566 -0.053695
8.39895 9.22622 12.32382 0.035176 0.037693 0.002791
9.24813 8.68559 9.73169 0.055172 -0.000750 -0.065389
6.80937 8.28285 10.42417 -0.025669 0.041470 -0.071003
7.97043 6.37188 14.12240 -0.006623 -0.028291 -0.012261
5.56323 5.96905 13.29599 -0.075526 -0.001653 0.105199
6.37566 10.26535 1.33270 0.007787 0.004463 0.022126
8.56169 11.82181 4.32560 -0.016931 0.010780 0.025251
6.10436 12.72220 0.61494 0.039624 -0.098893 -0.109923
8.41651 14.27778 5.10465 0.029779 0.015829 0.023970
9.04116 13.78493 2.53836 0.030105 -0.030414 0.008315
6.63715 13.33879 3.25386 0.010305 0.031851 0.009727
8.03617 11.11370 6.91646 0.040756 -0.078263 -0.028816
5.62444 10.84530 6.04364 0.001884 -0.025511 -0.032320
6.18011 10.31221 8.70123 -0.026395 -0.085830 0.026634
8.73524 11.61756 11.48255 0.029631 0.025548 0.000895
6.18759 12.74452 7.87840 0.019078 -0.072672 -0.115363
8.68386 14.02395 12.38847 0.062977 0.031847 0.054591
9.43492 13.61719 9.80769 0.030543 -0.047751 0.043323
6.95285 13.28468 10.44927 0.091311 0.046272 0.036296
7.93564 11.24404 14.08142 -0.060909 0.023026 0.032502
5.50249 10.73898 13.53572 -0.005754 -0.047862 -0.015955
10.88016 0.38658 1.24547 0.002454 0.060411 -0.066845
13.73590 1.91214 4.21659 -0.026414 0.072728 -0.065245
11.02332 2.89953 0.50898 -0.088705 -0.070857 -0.001142
13.42915 4.35344 4.96839 0.124840 0.144435 0.078162
14.32697 3.80513 2.41998 0.018390 0.004425 -0.033846
11.85768 3.38328 3.04372 0.001621 0.029545 -0.015141
12.85821 1.51540 6.79087 -0.113453 -0.021328 0.074780
10.40637 1.13251 6.06708 -0.028147 0.041346 0.087222
11.15252 0.53091 8.62872 0.004630 -0.019648 0.082665
11.06374 3.03067 7.93086 0.039609 0.004643 0.073929
13.62190 4.43558 12.34149 0.013575 0.016336 -0.034683
14.22094 3.74537 9.74029 -0.016985 0.001851 -0.085212
11.78078 4.01012 10.46341 0.008274 -0.039891 0.059944
12.75676 1.13543 -0.42634 -0.072039 0.044630 0.033995
10.30131 1.13842 13.37734 0.091188 0.046863 0.001991
11.26560 5.34990 1.29468 -0.021706 -0.044174 -0.024644
13.33609 6.80496 4.22467 0.038007 0.074131 -0.030404
11.03748 7.81928 0.60688 0.044340 -0.057108 0.013067
13.59734 9.27629 4.96285 -0.047025 0.045011 -0.029722
14.16039 8.58932 2.38132 0.018975 0.028475 -0.047258
11.70344 8.53909 3.18189 0.016334 0.088077 -0.055680
12.91007 6.19749 6.87990 -0.039169 0.003642 0.027067
10.52154 6.00398 6.06301 -0.067567 0.004848 0.004771
10.89510 5.53947 8.63034 -0.006435 0.005636 0.002098
13.56750 6.94756 11.62806 0.001649 0.108839 -0.053538
11.11903 7.95985 7.86870 -0.002409 -0.054906 -0.023949
13.19888 9.41419 12.45562 -0.022493 0.050433 0.006895
14.17340 8.96185 9.97516 0.116584 0.058072 -0.154871
11.68796 8.45239 10.49432 -0.015889 -0.024471 -0.070157
12.91222 6.30436 14.16596 -0.030388 -0.017101 0.076460
10.44175 5.98644 13.48008 0.003497 -0.018228 -0.002172
11.18658 10.29411 1.27028 -0.030324 0.137446 -0.039462
13.33483 11.79063 4.38285 0.002594 -0.044904 0.009343
10.33805 12.63987 0.54712 0.018923 -0.066148 -0.018627
12.84198 14.30650 4.96310 -0.010092 -0.123333 -0.070705
14.04123 13.67385 2.64955 0.053581 0.014161 -0.017811
11.52792 13.11558 2.94196 -0.024167 -0.005437 -0.046288
12.85313 10.98201 6.93049 -0.064575 0.021746 -0.017177
10.43758 10.92670 6.05488 -0.156888 -0.041281 -0.124972
10.97981 10.37761 8.71635 -0.037299 -0.062790 0.053299
13.81567 11.74608 11.44291 -0.019949 0.014867 0.128746
11.09354 12.79718 7.84962 0.060376 -0.097234 -0.019674
13.50017 14.06849 12.49512 -0.053756 -0.020563 -0.080305
14.43722 14.03380 10.04274 0.086981 -0.043333 -0.068081
11.95928 13.35233 10.36254 0.037289 -0.000011 0.144192
10.33605 10.66350 13.42362 -0.019442 0.033443 0.006632
0.61916 0.48400 6.05520 0.002573 -0.062149 0.081174
3.18599 1.74444 11.53578 0.112559 0.096710 0.035017
3.12487 6.75999 6.80787 -0.033721 -0.024269 -0.068260
3.12780 11.66321 6.85262 -0.211528 -0.126051 -0.171754
3.00010 11.63917 14.10981 -0.057953 0.040882 -0.029399
7.97823 1.82484 11.53164 0.111664 0.134994 0.117636
6.72032 7.97000 3.14646 0.071700 0.103596 0.008735
13.00000 1.80516 11.51269 0.087830 0.127041 -0.059247
12.75923 11.80749 14.15108 -0.154048 -0.037276 -0.097072
0.56382 14.15162 6.35690 0.060006 -0.009559 0.022990
2.11766 1.74513 11.80995 -0.119414 -0.074442 -0.009434
3.19823 7.84472 6.60058 -0.000050 -0.053319 0.035509
3.06024 12.70369 6.49056 0.030016 0.080733 0.085909
2.73615 12.59462 13.62346 0.051001 0.025957 0.041501
6.93017 1.85839 11.87530 -0.104992 -0.098428 -0.036340
6.77482 6.91212 2.83797 -0.034663 0.013607 0.045746
11.91746 1.74106 11.71918 -0.040823 -0.021684 -0.006081
12.60363 12.82349 13.75828 0.037406 -0.084953 0.014435
1.22961 0.49760 5.14309 0.083166 -0.039636 -0.070972
3.23595 1.13275 10.62684 0.105820 -0.072352 -0.092485
3.71068 6.61032 7.72715 -0.010189 -0.104286 0.025311
3.77032 11.71607 7.73458 0.116431 -0.054750 0.220225
3.65889 11.94313 0.20664 0.081951 -0.018863 0.048119
7.96239 1.22376 10.61715 0.055399 -0.117624 -0.157571
6.09772 7.95690 4.04627 -0.072970 0.080173 0.084642
13.15316 1.19700 10.61034 0.107403 0.063231 -0.029431
13.39008 11.95030 0.30416 0.088273 -0.007341 0.186118
-----------------------------------------------------------------------------------
total drift: -0.004918 0.035675 0.009734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.7071716960 eV
energy without entropy= -1773.9171980397 energy(sigma->0) = -1773.77718048
d Force = 0.5296767E-01[ 0.213E-01, 0.846E-01] d Energy = 0.5215387E-01 0.814E-03
d Force =-0.2619316E+01[-0.222E+01,-0.302E+01] d Ewald =-0.2619226E+01-0.905E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.052154 1 .order -0.052968 -0.084633 -0.021302
(g-gl).g = 0.229E+00 g.g = 0.226E+00 gl.gl = 0.224E+00
g(Force) = 0.226E+00 g(Stress)= 0.000E+00 ortho =-0.173E-02
gamma = 1.02461
trial = 0.37793
opt step = 0.52015 (harmonic = 0.50505) maximal distance =0.02449427
next E = -1773.711136 (d E = -0.05612)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.9341417E-02 (-0.7642417E+00)
number of electron 1151.9999789 magnetization
augmentation part 79.2875949 magnetization
free energy = -0.177369783320E+04 energy without entropy= -0.177390960362E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1450874E-01 (-0.1616857E-01)
number of electron 1151.9999789 magnetization
augmentation part 79.2883520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8239
0.8239
free energy = -0.177371234194E+04 energy without entropy= -0.177392644370E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1005728E-02 (-0.2884513E-03)
number of electron 1151.9999789 magnetization
augmentation part 79.2877558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
1.0114 1.8370
free energy = -0.177371133622E+04 energy without entropy= -0.177392693315E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.6721280E-03 (-0.2691295E-03)
number of electron 1151.9999789 magnetization
augmentation part 79.2879822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
2.0814 0.9686 0.6517
free energy = -0.177371066409E+04 energy without entropy= -0.177392877282E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1236335E-04 (-0.1224622E-03)
number of electron 1151.9999789 magnetization
augmentation part 79.2879396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0376
2.1532 0.8806 0.5584 0.5584
free energy = -0.177371067645E+04 energy without entropy= -0.177393019645E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.3249387E-04 (-0.1715411E-04)
number of electron 1151.9999789 magnetization
augmentation part 79.2877513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
2.2000 0.6952 0.6952 0.8003 0.6561
free energy = -0.177371064396E+04 energy without entropy= -0.177393053642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.3454325E-04 (-0.4290182E-05)
number of electron 1151.9999789 magnetization
augmentation part 79.2877210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
2.4068 1.2128 1.2128 0.7420 0.7420 0.5499
free energy = -0.177371060941E+04 energy without entropy= -0.177393102610E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.5375846E-04 (-0.5460950E-05)
number of electron 1151.9999789 magnetization
augmentation part 79.2877927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
2.4864 1.3007 1.3007 0.7420 0.7420 0.5778 0.5778
free energy = -0.177371055566E+04 energy without entropy= -0.177393262506E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1394711E-04 (-0.8852146E-05)
number of electron 1151.9999789 magnetization
augmentation part 79.2875992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
2.5887 1.5847 1.0709 1.0709 1.0475 0.5916 0.5916 0.4321
free energy = -0.177371054171E+04 energy without entropy= -0.177393334478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 10) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.3000270E-04 (-0.1636415E-05)
number of electron 1151.9999789 magnetization
augmentation part 79.2877380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
2.9046 2.0519 1.2511 1.2511 0.9407 0.6507 0.6507 0.6414 0.4274
free energy = -0.177371051171E+04 energy without entropy= -0.177393458887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 11) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2227447E-04 (-0.9533420E-05)
number of electron 1151.9999789 magnetization
augmentation part 79.2877607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
3.1805 2.1579 1.2372 1.2372 0.9308 0.7706 0.6441 0.6441 0.4240 0.4240
free energy = -0.177371048943E+04 energy without entropy= -0.177393628310E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 12) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3374123E-05 (-0.7334777E-05)
number of electron 1151.9999789 magnetization
augmentation part 79.2877607 magnetization
free energy = -0.177371048606E+04 energy without entropy= -0.177393697087E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7330 2 -87.7857 3 -87.6097 4 -87.6621 5 -87.3500
6 -87.4517 7 -87.5114 8 -87.2004 9 -87.5819 10 -87.2928
11 -87.5494 12 -87.6626 13 -87.1145 14 -87.5550 15 -87.5811
16 -87.7307 17 -87.2495 18 -87.4118 19 -87.7435 20 -87.8066
21 -87.2370 22 -87.3857 23 -87.7404 24 -87.7756 25 -87.6619
26 -87.6832 27 -87.6909 28 -87.6840 29 -87.7777 30 -87.3347
31 -87.6451 32 -87.1606 33 -87.6160 34 -87.6302 35 -87.2858
36 -87.2301 37 -87.7511 38 -87.6223 39 -87.7913 40 -87.6595
41 -87.7656 42 -87.7097 43 -87.7806 44 -87.7240 45 -87.7531
46 -87.6763 47 -87.8246 48 -87.7648 49 -87.6948 50 -87.0851
51 -87.5588 52 -87.5136 53 -87.7206 54 -87.3852 55 -87.5538
56 -87.2090 57 -87.6053 58 -87.5504 59 -87.5169 60 -87.5764
61 -87.6435 62 -87.6115 63 -87.7107 64 -87.6154 65 -87.1650
66 -87.6734 67 -87.6481 68 -87.6484 69 -87.6596 70 -87.3221
71 -87.8507 72 -87.8314 73 -73.5766 74 -73.5906 75 -73.4996
76 -73.4937 77 -73.5175 78 -73.4895 79 -73.5052 80 -73.6063
81 -73.5046 82 -73.4783 83 -73.5253 84 -73.3310 85 -73.5585
86 -73.6928 87 -73.4540 88 -73.4149 89 -73.4225 90 -73.6467
91 -73.5157 92 -73.5081 93 -73.3641 94 -73.3843 95 -73.4883
96 -73.3115 97 -73.5248 98 -73.6211 99 -73.4980 100 -73.4955
101 -73.4627 102 -73.4264 103 -73.5347 104 -73.5103 105 -73.7814
106 -73.5754 107 -73.7253 108 -73.5356 109 -73.4469 110 -73.5064
111 -73.5125 112 -73.6730 113 -73.7523 114 -73.7457 115 -73.4777
116 -73.5579 117 -73.5594 118 -73.5783 119 -73.5861 120 -73.4886
121 -73.5760 122 -73.5584 123 -73.6863 124 -73.7437 125 -73.6328
126 -73.4499 127 -73.4418 128 -73.3515 129 -73.4597 130 -73.6695
131 -73.5968 132 -73.4446 133 -73.4546 134 -73.5141 135 -73.4813
136 -73.7062 137 -73.4930 138 -73.6329 139 -73.4953 140 -73.6457
141 -73.5602 142 -73.5687 143 -73.5851 144 -73.4932 145 -73.4626
146 -73.5099 147 -73.6196 148 -73.7252 149 -73.6076 150 -73.5548
151 -73.6579 152 -73.5876 153 -73.5485 154 -73.6385 155 -73.6308
156 -73.6710 157 -73.5065 158 -73.7047 159 -73.7389 160 -73.6260
161 -73.5187 162 -73.5965 163 -73.2829 164 -73.5194 165 -73.4023
166 -73.4489 167 -73.4014 168 -73.3903 169 -73.5505 170 -73.6586
171 -73.5920 172 -73.5040 173 -73.4548 174 -73.4275 175 -73.5358
176 -73.6285 177 -73.4410 178 -73.4218 179 -73.4308 180 -73.5249
181 -73.5566 182 -73.4154 183 -73.5444 184 -73.5645 185 -73.5977
186 -73.5352 187 -73.6248 188 -73.4813 189 -73.4724 190 -73.5520
191 -73.4621 192 -73.5150 193 -73.4271 194 -73.5588 195 -73.4611
196 -73.2850 197 -73.5715 198 -73.5904 199 -73.5079 200 -73.5821
201 -73.5458 202 -73.6003 203 -73.5677 204 -73.6695 205 -73.7245
206 -73.8107 207 -73.5168 208 -50.8711 209 -50.9683 210 -50.9277
211 -50.9281 212 -50.9924 213 -50.9106 214 -50.8410 215 -51.0389
216 -50.7817 217 -35.0193 218 -35.2082 219 -35.0374 220 -35.1758
221 -35.2178 222 -35.1535 223 -34.9934 224 -35.1852 225 -34.9931
226 -35.0410 227 -35.1372 228 -35.0321 229 -35.1651 230 -35.1035
231 -35.0917 232 -35.0397 233 -35.1592 234 -35.0633
E-fermi : 0.2527 XC(G=0): -8.4375 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2216 2.00000
2 -19.0656 2.00000
3 -19.0484 2.00000
4 -19.0247 2.00000
5 -18.9824 2.00000
6 -18.9795 2.00000
7 -18.9356 2.00000
8 -18.8882 2.00000
9 -18.8762 2.00000
10 -18.8587 2.00000
11 -18.8487 2.00000
12 -18.8372 2.00000
13 -18.8171 2.00000
14 -18.7882 2.00000
15 -18.7641 2.00000
16 -18.7303 2.00000
17 -18.7163 2.00000
18 -18.7071 2.00000
19 -18.6905 2.00000
20 -18.6725 2.00000
21 -18.6545 2.00000
22 -18.6381 2.00000
23 -18.6157 2.00000
24 -18.5873 2.00000
25 -18.5706 2.00000
26 -18.5686 2.00000
27 -18.5186 2.00000
28 -18.4827 2.00000
29 -18.4425 2.00000
30 -18.4261 2.00000
31 -18.4042 2.00000
32 -18.3595 2.00000
33 -18.3459 2.00000
34 -18.3273 2.00000
35 -18.3028 2.00000
36 -18.2575 2.00000
37 -18.2386 2.00000
38 -18.2247 2.00000
39 -18.1931 2.00000
40 -18.1273 2.00000
41 -18.1187 2.00000
42 -18.1059 2.00000
43 -18.0508 2.00000
44 -18.0152 2.00000
45 -17.9895 2.00000
46 -17.9676 2.00000
47 -17.9397 2.00000
48 -17.8990 2.00000
49 -17.8893 2.00000
50 -17.8790 2.00000
51 -17.8491 2.00000
52 -17.8339 2.00000
53 -17.7968 2.00000
54 -17.7767 2.00000
55 -17.7694 2.00000
56 -17.7563 2.00000
57 -17.7485 2.00000
58 -17.7343 2.00000
59 -17.7181 2.00000
60 -17.7015 2.00000
61 -17.6866 2.00000
62 -17.6595 2.00000
63 -17.6349 2.00000
64 -17.6245 2.00000
65 -17.6026 2.00000
66 -17.5959 2.00000
67 -17.5387 2.00000
68 -17.4874 2.00000
69 -17.4667 2.00000
70 -17.4428 2.00000
71 -17.4234 2.00000
72 -17.4094 2.00000
73 -17.3944 2.00000
74 -17.3789 2.00000
75 -17.3675 2.00000
76 -17.3544 2.00000
77 -17.3462 2.00000
78 -17.3404 2.00000
79 -17.3275 2.00000
80 -17.3176 2.00000
81 -17.3090 2.00000
82 -17.3038 2.00000
83 -17.2957 2.00000
84 -17.2898 2.00000
85 -17.2765 2.00000
86 -17.2737 2.00000
87 -17.2669 2.00000
88 -17.2627 2.00000
89 -17.2557 2.00000
90 -17.2535 2.00000
91 -17.2473 2.00000
92 -17.2423 2.00000
93 -17.2372 2.00000
94 -17.2293 2.00000
95 -17.2241 2.00000
96 -17.2201 2.00000
97 -17.2164 2.00000
98 -17.2125 2.00000
99 -17.2074 2.00000
100 -17.2024 2.00000
101 -17.2008 2.00000
102 -17.1950 2.00000
103 -17.1943 2.00000
104 -17.1866 2.00000
105 -17.1843 2.00000
106 -17.1815 2.00000
107 -17.1766 2.00000
108 -17.1740 2.00000
109 -17.1706 2.00000
110 -17.1652 2.00000
111 -17.1600 2.00000
112 -17.1558 2.00000
113 -17.1514 2.00000
114 -17.1434 2.00000
115 -17.1392 2.00000
116 -17.1375 2.00000
117 -17.1336 2.00000
118 -17.1234 2.00000
119 -17.1212 2.00000
120 -17.1097 2.00000
121 -17.1053 2.00000
122 -17.0985 2.00000
123 -17.0953 2.00000
124 -17.0921 2.00000
125 -17.0880 2.00000
126 -17.0825 2.00000
127 -17.0748 2.00000
128 -17.0598 2.00000
129 -17.0574 2.00000
130 -17.0436 2.00000
131 -17.0383 2.00000
132 -17.0195 2.00000
133 -16.9847 2.00000
134 -16.9547 2.00000
135 -16.9509 2.00000
136 -10.5205 2.00000
137 -10.5138 2.00000
138 -10.4583 2.00000
139 -10.4250 2.00000
140 -10.3828 2.00000
141 -10.3585 2.00000
142 -10.3054 2.00000
143 -10.2935 2.00000
144 -10.2854 2.00000
145 -9.1907 2.00000
146 -8.7327 2.00000
147 -8.7149 2.00000
148 -8.6924 2.00000
149 -8.6420 2.00000
150 -8.5815 2.00000
151 -8.5275 2.00000
152 -8.4035 2.00000
153 -8.3780 2.00000
154 -8.3413 2.00000
155 -8.3298 2.00000
156 -8.2823 2.00000
157 -8.2760 2.00000
158 -8.2091 2.00000
159 -8.1736 2.00000
160 -8.1599 2.00000
161 -8.1371 2.00000
162 -8.0950 2.00000
163 -8.0596 2.00000
164 -7.9525 2.00000
165 -7.9332 2.00000
166 -7.8614 2.00000
167 -7.8553 2.00000
168 -7.8412 2.00000
169 -7.8133 2.00000
170 -7.7228 2.00000
171 -7.7050 2.00000
172 -7.6613 2.00000
173 -7.5908 2.00000
174 -7.5418 2.00000
175 -7.4717 2.00000
176 -7.2638 2.00000
177 -7.2319 2.00000
178 -7.2165 2.00000
179 -7.1856 2.00000
180 -7.1312 2.00000
181 -7.1028 2.00000
182 -7.0846 2.00000
183 -7.0392 2.00000
184 -6.9485 2.00000
185 -6.9283 2.00000
186 -6.6746 2.00000
187 -6.6028 2.00000
188 -6.5971 2.00000
189 -6.5435 2.00000
190 -6.4926 2.00000
191 -6.4724 2.00000
192 -6.4597 2.00000
193 -6.4419 2.00000
194 -6.4207 2.00000
195 -6.3980 2.00000
196 -6.3584 2.00000
197 -6.2799 2.00000
198 -6.2521 2.00000
199 -6.2441 2.00000
200 -6.2022 2.00000
201 -6.1629 2.00000
202 -6.0903 2.00000
203 -6.0804 2.00000
204 -6.0591 2.00000
205 -6.0358 2.00000
206 -6.0199 2.00000
207 -5.9633 2.00000
208 -5.9355 2.00000
209 -5.9156 2.00000
210 -5.8819 2.00000
211 -5.7925 2.00000
212 -5.7596 2.00000
213 -5.7057 2.00000
214 -5.7031 2.00000
215 -5.6726 2.00000
216 -5.6030 2.00000
217 -5.4905 2.00000
218 -5.4615 2.00000
219 -5.4258 2.00000
220 -5.3857 2.00000
221 -5.3736 2.00000
222 -5.3586 2.00000
223 -5.3523 2.00000
224 -5.3365 2.00000
225 -5.3228 2.00000
226 -5.3025 2.00000
227 -5.2898 2.00000
228 -5.2757 2.00000
229 -5.2731 2.00000
230 -5.2501 2.00000
231 -5.2401 2.00000
232 -5.2222 2.00000
233 -5.2114 2.00000
234 -5.2095 2.00000
235 -5.2004 2.00000
236 -5.1928 2.00000
237 -5.1842 2.00000
238 -5.1767 2.00000
239 -5.1638 2.00000
240 -5.1526 2.00000
241 -5.1353 2.00000
242 -5.1317 2.00000
243 -5.1262 2.00000
244 -5.1140 2.00000
245 -5.1104 2.00000
246 -5.0977 2.00000
247 -5.0964 2.00000
248 -5.0874 2.00000
249 -5.0836 2.00000
250 -5.0596 2.00000
251 -5.0558 2.00000
252 -5.0480 2.00000
253 -5.0450 2.00000
254 -5.0380 2.00000
255 -5.0279 2.00000
256 -5.0266 2.00000
257 -5.0080 2.00000
258 -5.0008 2.00000
259 -4.9909 2.00000
260 -4.9771 2.00000
261 -4.9757 2.00000
262 -4.9623 2.00000
263 -4.9593 2.00000
264 -4.9557 2.00000
265 -4.9398 2.00000
266 -4.9345 2.00000
267 -4.9098 2.00000
268 -4.9043 2.00000
269 -4.8996 2.00000
270 -4.8899 2.00000
271 -4.8844 2.00000
272 -4.8784 2.00000
273 -4.8611 2.00000
274 -4.8475 2.00000
275 -4.8310 2.00000
276 -4.8126 2.00000
277 -4.7931 2.00000
278 -4.7628 2.00000
279 -4.7381 2.00000
280 -3.7800 2.00000
281 -3.6968 2.00000
282 -3.6358 2.00000
283 -3.6213 2.00000
284 -3.5933 2.00000
285 -3.5452 2.00000
286 -3.5252 2.00000
287 -3.5023 2.00000
288 -3.4706 2.00000
289 -3.4372 2.00000
290 -3.4012 2.00000
291 -3.3893 2.00000
292 -3.3496 2.00000
293 -3.3437 2.00000
294 -3.3226 2.00000
295 -3.2857 2.00000
296 -3.2790 2.00000
297 -3.2233 2.00000
298 -3.0547 2.00000
299 -3.0489 2.00000
300 -3.0263 2.00000
301 -3.0133 2.00000
302 -2.9952 2.00000
303 -2.9783 2.00000
304 -2.9685 2.00000
305 -2.9420 2.00000
306 -2.9339 2.00000
307 -2.9243 2.00000
308 -2.9204 2.00000
309 -2.9070 2.00000
310 -2.9005 2.00000
311 -2.8936 2.00000
312 -2.8861 2.00000
313 -2.8762 2.00000
314 -2.8576 2.00000
315 -2.8435 2.00000
316 -2.8370 2.00000
317 -2.8146 2.00000
318 -2.8083 2.00000
319 -2.7929 2.00000
320 -2.7806 2.00000
321 -2.7593 2.00000
322 -2.7440 2.00000
323 -2.7318 2.00000
324 -2.7257 2.00000
325 -2.7036 2.00000
326 -2.6905 2.00000
327 -2.6854 2.00000
328 -2.6594 2.00000
329 -2.6454 2.00000
330 -2.6307 2.00000
331 -2.6205 2.00000
332 -2.6050 2.00000
333 -2.5992 2.00000
334 -2.5843 2.00000
335 -2.5697 2.00000
336 -2.5607 2.00000
337 -2.5450 2.00000
338 -2.5401 2.00000
339 -2.5163 2.00000
340 -2.5066 2.00000
341 -2.5024 2.00000
342 -2.4945 2.00000
343 -2.4821 2.00000
344 -2.4691 2.00000
345 -2.4584 2.00000
346 -2.4482 2.00000
347 -2.4334 2.00000
348 -2.4313 2.00000
349 -2.4197 2.00000
350 -2.4016 2.00000
351 -2.3909 2.00000
352 -2.3812 2.00000
353 -2.3781 2.00000
354 -2.3701 2.00000
355 -2.3566 2.00000
356 -2.3447 2.00000
357 -2.3271 2.00000
358 -2.3251 2.00000
359 -2.3202 2.00000
360 -2.3091 2.00000
361 -2.2928 2.00000
362 -2.2843 2.00000
363 -2.2665 2.00000
364 -2.2535 2.00000
365 -2.2429 2.00000
366 -2.2282 2.00000
367 -2.2168 2.00000
368 -2.2008 2.00000
369 -2.1771 2.00000
370 -2.1619 2.00000
371 -2.1469 2.00000
372 -2.1341 2.00000
373 -2.1306 2.00000
374 -2.1145 2.00000
375 -2.1046 2.00000
376 -2.0981 2.00000
377 -2.0922 2.00000
378 -2.0820 2.00000
379 -2.0792 2.00000
380 -2.0655 2.00000
381 -2.0530 2.00000
382 -2.0464 2.00000
383 -2.0377 2.00000
384 -2.0315 2.00000
385 -2.0123 2.00000
386 -2.0042 2.00000
387 -1.9912 2.00000
388 -1.9846 2.00000
389 -1.9758 2.00000
390 -1.9722 2.00000
391 -1.9531 2.00000
392 -1.9412 2.00000
393 -1.9408 2.00000
394 -1.9198 2.00000
395 -1.9159 2.00000
396 -1.8938 2.00000
397 -1.8868 2.00000
398 -1.8786 2.00000
399 -1.8569 2.00000
400 -1.8561 2.00000
401 -1.8527 2.00000
402 -1.8503 2.00000
403 -1.8356 2.00000
404 -1.8311 2.00000
405 -1.8209 2.00000
406 -1.8111 2.00000
407 -1.8046 2.00000
408 -1.7983 2.00000
409 -1.7812 2.00000
410 -1.7661 2.00000
411 -1.7651 2.00000
412 -1.7615 2.00000
413 -1.7542 2.00000
414 -1.7362 2.00000
415 -1.7315 2.00000
416 -1.7090 2.00000
417 -1.6958 2.00000
418 -1.6895 2.00000
419 -1.6759 2.00000
420 -1.6735 2.00000
421 -1.6693 2.00000
422 -1.6605 2.00000
423 -1.6430 2.00000
424 -1.6361 2.00000
425 -1.6316 2.00000
426 -1.6228 2.00000
427 -1.6087 2.00000
428 -1.6000 2.00000
429 -1.5979 2.00000
430 -1.5857 2.00000
431 -1.5702 2.00000
432 -1.5627 2.00000
433 -1.5576 2.00000
434 -1.5531 2.00000
435 -1.5481 2.00000
436 -1.5280 2.00000
437 -1.5165 2.00000
438 -1.5064 2.00000
439 -1.4990 2.00000
440 -1.4790 2.00000
441 -1.4634 2.00000
442 -1.4603 2.00000
443 -1.4546 2.00000
444 -1.4252 2.00000
445 -1.4139 2.00000
446 -1.4068 2.00000
447 -1.4005 2.00000
448 -1.3759 2.00000
449 -1.3712 2.00000
450 -1.3619 2.00000
451 -1.3598 2.00000
452 -1.3545 2.00000
453 -1.3426 2.00000
454 -1.3282 2.00000
455 -1.3229 2.00000
456 -1.3167 2.00000
457 -1.2888 2.00000
458 -1.2838 2.00000
459 -1.2800 2.00000
460 -1.2608 2.00000
461 -1.2543 2.00000
462 -1.2439 2.00000
463 -1.2216 2.00000
464 -1.2191 2.00000
465 -1.2118 2.00000
466 -1.2098 2.00000
467 -1.1992 2.00000
468 -1.1806 2.00000
469 -1.1721 2.00000
470 -1.1535 2.00000
471 -1.1390 2.00000
472 -1.1240 2.00000
473 -1.1187 2.00000
474 -1.1049 2.00000
475 -1.0917 2.00000
476 -1.0818 2.00000
477 -1.0673 2.00000
478 -1.0544 2.00000
479 -1.0373 2.00000
480 -1.0180 2.00000
481 -1.0079 2.00000
482 -1.0031 2.00000
483 -0.9729 2.00000
484 -0.9669 2.00000
485 -0.9593 2.00000
486 -0.9443 2.00000
487 -0.9281 2.00000
488 -0.9146 2.00000
489 -0.9078 2.00000
490 -0.9065 2.00000
491 -0.8849 2.00000
492 -0.8819 2.00000
493 -0.8691 2.00000
494 -0.8605 2.00000
495 -0.8503 2.00000
496 -0.8368 2.00000
497 -0.8286 2.00000
498 -0.8219 2.00000
499 -0.8166 2.00000
500 -0.7974 2.00000
501 -0.7926 2.00000
502 -0.7836 2.00000
503 -0.7699 2.00000
504 -0.7580 2.00000
505 -0.7395 2.00000
506 -0.7322 2.00000
507 -0.7249 2.00000
508 -0.7232 2.00000
509 -0.7087 2.00000
510 -0.7023 2.00000
511 -0.6879 2.00000
512 -0.6865 2.00000
513 -0.6711 2.00000
514 -0.6652 2.00000
515 -0.6522 2.00000
516 -0.6502 2.00000
517 -0.6373 2.00000
518 -0.6262 2.00000
519 -0.6136 2.00000
520 -0.6076 2.00000
521 -0.5941 2.00000
522 -0.5745 2.00000
523 -0.5717 2.00000
524 -0.5667 2.00000
525 -0.5469 2.00000
526 -0.5381 2.00000
527 -0.5312 2.00000
528 -0.5245 2.00000
529 -0.5167 2.00000
530 -0.5000 2.00000
531 -0.4878 2.00000
532 -0.4763 2.00000
533 -0.4662 2.00000
534 -0.4548 2.00001
535 -0.4367 2.00001
536 -0.4301 2.00002
537 -0.4152 2.00002
538 -0.4065 2.00003
539 -0.3928 2.00005
540 -0.3872 2.00006
541 -0.3736 2.00009
542 -0.3607 2.00013
543 -0.3473 2.00019
544 -0.3381 2.00024
545 -0.3200 2.00039
546 -0.3089 2.00053
547 -0.3031 2.00061
548 -0.2975 2.00070
549 -0.2906 2.00083
550 -0.2842 2.00098
551 -0.2614 2.00168
552 -0.2560 2.00190
553 -0.2390 2.00279
554 -0.2345 2.00307
555 -0.2226 2.00395
556 -0.1939 2.00702
557 -0.1902 2.00753
558 -0.1785 2.00935
559 -0.1410 2.01770
560 -0.1346 2.01953
561 -0.1091 2.02817
562 -0.0926 2.03483
563 -0.0867 2.03737
564 -0.0683 2.04566
565 -0.0461 2.05587
566 -0.0296 2.06270
567 -0.0222 2.06533
568 0.0058 2.07089
569 0.0204 2.06958
570 0.0529 2.05000
571 0.0642 2.03610
572 0.0725 2.02306
573 0.1051 1.94492
574 0.1181 1.90019
575 0.1468 1.77142
576 0.1555 1.72449
577 5.6963 0.00000
578 6.6978 0.00000
579 6.7166 0.00000
580 6.7393 0.00000
581 6.7684 0.00000
582 6.8321 0.00000
583 6.8833 0.00000
584 7.3447 0.00000
585 7.4186 0.00000
586 7.4296 0.00000
587 7.4629 0.00000
588 7.4783 0.00000
589 7.5088 0.00000
590 7.5197 0.00000
591 7.5225 0.00000
592 7.5401 0.00000
593 7.5651 0.00000
594 7.5992 0.00000
595 7.6500 0.00000
596 7.8695 0.00000
597 7.9252 0.00000
598 7.9748 0.00000
599 7.9910 0.00000
600 8.0334 0.00000
601 8.0627 0.00000
602 8.0844 0.00000
603 8.1146 0.00000
604 8.1415 0.00000
605 8.1520 0.00000
606 8.1891 0.00000
607 8.2215 0.00000
608 8.2393 0.00000
609 8.2661 0.00000
610 8.3179 0.00000
611 8.3254 0.00000
612 8.3504 0.00000
613 8.3762 0.00000
614 8.4125 0.00000
615 8.4423 0.00000
616 8.4546 0.00000
617 8.5011 0.00000
618 8.5103 0.00000
619 8.5293 0.00000
620 8.5779 0.00000
621 8.5867 0.00000
622 8.6065 0.00000
623 8.6264 0.00000
624 8.6360 0.00000
625 8.6765 0.00000
626 8.7027 0.00000
627 8.7220 0.00000
628 8.7444 0.00000
629 8.7661 0.00000
630 8.7867 0.00000
631 8.7975 0.00000
632 8.8117 0.00000
633 8.8465 0.00000
634 8.8708 0.00000
635 8.8853 0.00000
636 8.9026 0.00000
637 8.9125 0.00000
638 8.9522 0.00000
639 8.9655 0.00000
640 8.9851 0.00000
641 8.9954 0.00000
642 9.0172 0.00000
643 9.0488 0.00000
644 9.0687 0.00000
645 9.0736 0.00000
646 9.0878 0.00000
647 9.0965 0.00000
648 9.1266 0.00000
649 9.1382 0.00000
650 9.1670 0.00000
651 9.1698 0.00000
652 9.1941 0.00000
653 9.2116 0.00000
654 9.2345 0.00000
655 9.2439 0.00000
656 9.2487 0.00000
657 9.2661 0.00000
658 9.2870 0.00000
659 9.3013 0.00000
660 9.3068 0.00000
661 9.3272 0.00000
662 9.3431 0.00000
663 9.3511 0.00000
664 9.3691 0.00000
665 9.3761 0.00000
666 9.3933 0.00000
667 9.4111 0.00000
668 9.4297 0.00000
669 9.4457 0.00000
670 9.4659 0.00000
671 9.4826 0.00000
672 9.4865 0.00000
673 9.5117 0.00000
674 9.5143 0.00000
675 9.5246 0.00000
676 9.5425 0.00000
677 9.5550 0.00000
678 9.5708 0.00000
679 9.5752 0.00000
680 9.5988 0.00000
681 9.6100 0.00000
682 9.6162 0.00000
683 9.6365 0.00000
684 9.6513 0.00000
685 9.6623 0.00000
686 9.6742 0.00000
687 9.6859 0.00000
688 9.7062 0.00000
689 9.7119 0.00000
690 9.7305 0.00000
691 9.7505 0.00000
692 9.7573 0.00000
693 9.7659 0.00000
694 9.7751 0.00000
695 9.7972 0.00000
696 9.8103 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.902 26.375 -0.000 -0.002 -0.001 -0.001 -0.004 -0.001
26.375 36.807 -0.001 -0.003 -0.001 -0.001 -0.005 -0.002
-0.000 -0.001 4.235 -0.000 0.000 7.897 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.897 -0.000
-0.001 -0.001 0.000 -0.000 4.235 0.000 -0.000 7.897
-0.001 -0.001 7.897 -0.001 0.000 14.734 -0.001 0.000
-0.004 -0.005 -0.001 7.897 -0.000 -0.001 14.735 -0.000
-0.001 -0.002 0.000 -0.000 7.897 0.000 -0.000 14.734
total augmentation occupancy for first ion, spin component: 1
13.194 -6.980 0.138 0.169 0.207 -0.054 -0.067 -0.082
-6.980 3.822 -0.088 -0.097 -0.128 0.033 0.038 0.049
0.138 -0.088 5.989 0.039 -0.252 -1.969 -0.010 0.097
0.169 -0.097 0.039 6.425 -0.163 -0.010 -2.146 0.058
0.207 -0.128 -0.252 -0.163 5.794 0.097 0.058 -1.895
-0.054 0.033 -1.969 -0.010 0.097 0.667 0.003 -0.037
-0.067 0.038 -0.010 -2.146 0.058 0.003 0.736 -0.022
-0.082 0.049 0.097 0.058 -1.895 -0.037 -0.022 0.639
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13824.84662-13514.96349-11143.02798 174.20837 360.77844 154.04376
Hartree 9378.38402 9489.93995 10053.44263 74.13981 176.97357 65.32919
E(xc) -5307.61487 -5306.93967 -5304.27751 0.13071 0.33263 0.16321
Local -12376.75259-12755.38612-15486.74972 -241.25759 -515.47158 -206.33636
n-local -1147.64371 -1149.76074 -1061.81648 3.98851 3.48750 1.40523
augment 587.76293 586.57709 567.23562 -0.78217 -1.62670 -0.91587
Kinetic 21243.94574 21198.60810 20842.83795 -11.78245 -38.12012 -19.70275
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1190938 -23.2788741 -103.7095027 -1.3548078 -13.6462641 -6.0135941
in kB -9.0887508 -11.6769573 -52.0219076 -0.6795875 -6.8451267 -3.0164896
external PRESSURE = -24.2625386 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.462E+00 -.129E+02 0.113E+02 0.892E+00 0.131E+02 -.105E+02 -.533E+00 -.117E+00 -.766E+00 -.457E-03 -.502E-02 -.169E-02
0.628E+01 -.820E+01 -.196E+01 -.726E+01 0.940E+01 0.261E+01 0.102E+01 -.108E+01 -.637E+00 -.170E-02 -.175E-02 0.202E-02
0.460E+01 -.232E+00 0.207E+01 -.450E+01 0.417E+00 -.204E+01 -.113E+00 -.199E+00 -.339E-02 -.325E-03 -.301E-02 0.230E-02
0.161E+02 -.241E+01 -.122E+02 -.162E+02 0.245E+01 0.117E+02 0.491E-01 -.241E-01 0.511E+00 -.194E-03 -.582E-03 0.382E-02
0.463E+02 -.340E+01 0.401E+02 -.476E+02 0.178E+01 -.425E+02 0.124E+01 0.151E+01 0.226E+01 -.167E-02 -.769E-04 0.856E-03
0.740E+01 -.534E+02 0.406E+02 -.964E+01 0.551E+02 -.438E+02 0.233E+01 -.141E+01 0.349E+01 -.185E-03 -.235E-02 -.248E-02
-.177E+00 0.122E+02 0.102E+02 0.687E+00 -.110E+02 -.903E+01 -.533E+00 -.130E+01 -.129E+01 -.115E-04 -.154E-02 -.197E-02
-.796E+01 0.549E+02 -.221E+02 0.636E+01 -.585E+02 0.229E+02 0.155E+01 0.370E+01 -.711E+00 -.352E-03 -.291E-02 -.370E-02
0.111E+01 0.599E+01 0.261E+01 -.150E+01 -.584E+01 -.251E+01 0.307E+00 -.661E-01 -.217E-01 0.157E-02 0.291E-02 0.399E-03
0.564E+02 0.139E+02 -.532E+02 -.576E+02 -.114E+02 0.550E+02 0.102E+01 -.268E+01 -.185E+01 0.321E-03 0.222E-02 0.334E-02
0.116E+02 0.412E+01 0.534E+01 -.106E+02 -.348E+01 -.518E+01 -.827E+00 -.628E+00 -.344E+00 0.508E-03 0.534E-02 0.286E-02
0.100E+02 -.109E+02 -.399E+01 -.106E+02 0.909E+01 0.333E+01 0.478E+00 0.181E+01 0.682E+00 0.129E-02 0.286E-02 0.219E-02
-.656E+02 0.762E-01 0.247E+02 0.689E+02 -.750E-01 -.247E+02 -.329E+01 0.223E-01 -.113E+00 0.245E-03 -.164E-03 -.324E-03
0.884E+01 0.145E+02 -.141E+01 -.857E+01 -.147E+02 0.105E+01 -.158E+00 0.248E+00 0.488E+00 0.676E-03 -.531E-03 -.325E-02
-.674E+01 0.675E+01 -.127E+01 0.676E+01 -.652E+01 0.507E+00 0.236E-01 -.781E-01 0.781E+00 0.287E-03 0.940E-03 -.285E-02
0.130E+02 -.658E+01 -.336E+01 -.132E+02 0.538E+01 0.327E+01 0.190E+00 0.117E+01 0.186E+00 0.181E-03 0.241E-02 -.291E-02
-.514E+02 0.878E+01 0.251E+02 0.549E+02 -.808E+01 -.263E+02 -.364E+01 -.775E+00 0.129E+01 0.766E-04 0.287E-02 0.888E-03
0.424E+02 0.500E+00 -.414E+02 -.446E+02 0.186E+01 0.442E+02 0.214E+01 -.230E+01 -.269E+01 -.894E-03 -.669E-03 0.363E-04
-.540E+01 0.111E+01 -.938E+01 0.458E+01 -.901E+00 0.811E+01 0.878E+00 -.155E+00 0.132E+01 -.392E-03 -.232E-02 0.114E-03
0.240E+02 0.769E+00 -.552E+01 -.226E+02 -.153E+01 0.422E+01 -.126E+01 0.848E+00 0.125E+01 -.150E-02 -.174E-02 -.864E-04
-.498E+02 0.664E+01 0.265E+02 0.541E+02 -.558E+01 -.272E+02 -.409E+01 -.109E+01 0.563E+00 -.122E-03 0.862E-03 -.976E-03
0.486E+02 0.277E+01 -.420E+02 -.503E+02 -.140E+00 0.441E+02 0.178E+01 -.283E+01 -.209E+01 -.523E-03 0.327E-02 0.588E-03
-.112E+01 -.947E+01 0.945E+00 0.428E+00 0.961E+01 -.193E+01 0.678E+00 -.249E+00 0.108E+01 -.295E-03 -.847E-04 -.686E-03
0.730E+01 -.460E+01 -.294E+01 -.699E+01 0.340E+01 0.308E+01 -.167E+00 0.119E+01 -.307E+00 -.571E-03 0.563E-03 0.703E-03
0.935E+01 -.158E+02 0.146E+02 -.834E+01 0.154E+02 -.139E+02 -.998E+00 0.458E+00 -.570E+00 -.109E-03 -.337E-02 -.285E-02
-.126E+02 0.158E+00 0.315E+01 0.116E+02 0.323E+00 -.219E+01 0.102E+01 -.470E+00 -.101E+01 0.109E-02 -.898E-03 0.147E-02
0.389E+01 0.525E+00 0.916E+01 -.423E+01 -.955E+00 -.916E+01 0.309E+00 0.451E+00 0.361E-01 0.530E-03 0.273E-04 0.161E-02
0.330E+01 0.396E+01 0.481E+01 -.273E+01 -.362E+01 -.500E+01 -.543E+00 -.390E+00 0.148E+00 0.298E-03 0.866E-03 0.308E-02
0.133E+02 -.893E+01 -.936E+01 -.122E+02 0.955E+01 0.921E+01 -.116E+01 -.671E+00 0.154E+00 -.377E-03 0.195E-03 0.254E-02
0.189E+01 -.501E+02 0.535E+02 -.446E+01 0.517E+02 -.557E+02 0.247E+01 -.154E+01 0.217E+01 0.486E-03 -.186E-02 -.218E-02
0.114E+02 0.112E+02 -.197E+01 -.111E+02 -.110E+02 0.312E+01 -.228E+00 -.136E+00 -.112E+01 -.153E-03 -.377E-03 -.562E-03
-.166E+00 0.595E+02 -.292E+02 -.858E+00 -.636E+02 0.296E+02 0.101E+01 0.397E+01 -.338E+00 -.104E-02 -.253E-02 -.285E-02
-.474E+01 0.153E+01 -.178E+01 0.421E+01 -.161E+01 0.114E+01 0.598E+00 0.449E-01 0.471E+00 0.233E-03 0.256E-02 0.170E-02
0.870E+01 0.889E+01 -.417E+01 -.730E+01 -.831E+01 0.294E+01 -.142E+01 -.612E+00 0.117E+01 0.613E-04 0.298E-02 0.129E-03
-.203E+02 0.105E+02 -.360E+02 0.227E+02 -.124E+02 0.391E+02 -.243E+01 0.189E+01 -.316E+01 0.109E-02 0.257E-02 0.455E-02
0.493E+02 -.109E+02 0.252E+02 -.532E+02 0.892E+01 -.265E+02 0.384E+01 0.203E+01 0.135E+01 -.172E-02 -.836E-03 0.125E-02
-.498E+01 0.624E+01 -.566E+00 0.367E+01 -.687E+01 0.344E+00 0.137E+01 0.677E+00 0.129E+00 -.396E-03 0.386E-03 -.765E-03
-.891E+01 0.157E+02 -.911E+01 0.856E+01 -.158E+02 0.879E+01 0.301E+00 0.221E+00 0.328E+00 -.120E-02 -.630E-03 -.354E-02
0.153E+02 0.124E+01 -.986E+00 -.148E+02 -.121E+01 0.137E+01 -.421E+00 0.902E-01 -.367E+00 -.442E-03 0.386E-03 -.221E-02
0.180E+01 0.480E+01 -.177E+01 -.167E+01 -.520E+01 0.183E+01 -.129E+00 0.322E+00 -.151E-01 -.414E-03 0.128E-02 -.256E-02
0.690E+01 -.610E+01 -.442E+01 -.688E+01 0.456E+01 0.419E+01 -.128E+00 0.158E+01 0.216E+00 -.429E-03 0.793E-03 0.778E-03
-.538E+01 0.309E+01 0.106E+02 0.501E+01 -.344E+01 -.102E+02 0.362E+00 0.441E+00 -.400E+00 0.176E-03 -.124E-02 -.332E-03
-.975E+00 0.400E+01 0.602E+01 -.172E+00 -.288E+01 -.578E+01 0.104E+01 -.936E+00 -.228E+00 -.790E-03 -.295E-02 -.136E-03
0.980E+01 0.652E+01 -.867E+01 -.833E+01 -.617E+01 0.787E+01 -.148E+01 -.314E+00 0.763E+00 0.150E-03 -.146E-02 -.412E-03
0.964E+01 0.227E+01 0.595E+00 -.896E+01 -.210E+01 -.928E+00 -.718E+00 -.629E-01 0.268E+00 -.813E-03 -.366E-03 -.460E-03
-.255E+01 0.546E+01 0.155E+01 0.315E+01 -.583E+01 -.144E+01 -.575E+00 0.232E+00 -.177E+00 0.458E-03 0.301E-02 0.884E-03
0.314E+01 -.148E+02 -.319E+01 -.309E+01 0.146E+02 0.300E+01 -.771E-01 0.199E+00 0.131E+00 -.392E-03 0.489E-03 0.534E-03
-.361E+01 -.101E+02 0.305E+01 0.396E+01 0.992E+01 -.191E+01 -.271E+00 0.202E+00 -.136E+01 -.146E-03 0.764E-03 0.925E-03
-.297E+01 -.129E+02 0.101E+02 0.384E+01 0.132E+02 -.968E+01 -.874E+00 -.276E+00 -.381E+00 -.111E-03 -.424E-02 -.226E-02
-.642E+02 0.184E+01 -.256E+02 0.677E+02 -.261E+01 0.268E+02 -.335E+01 0.756E+00 -.121E+01 0.531E-03 -.164E-02 0.133E-02
-.500E+01 -.260E+01 0.927E+01 0.529E+01 0.258E+01 -.905E+01 -.292E+00 0.281E-01 -.548E-01 -.962E-03 -.217E-02 0.233E-02
-.130E+02 0.883E+00 0.107E+01 0.129E+02 -.160E+01 -.845E+00 0.360E-01 0.625E+00 -.247E+00 0.822E-04 -.262E-02 0.480E-02
-.528E+01 -.575E+01 -.113E+02 0.667E+01 0.586E+01 0.108E+02 -.137E+01 -.110E+00 0.492E+00 0.171E-02 0.681E-04 0.915E-03
-.851E+01 -.586E+02 0.413E+02 0.601E+01 0.597E+02 -.437E+02 0.254E+01 -.990E+00 0.255E+01 0.554E-03 -.337E-02 -.170E-02
-.228E+01 0.178E+02 -.175E+01 0.225E+01 -.170E+02 0.337E+01 -.841E-02 -.814E+00 -.157E+01 0.722E-04 -.628E-03 -.250E-02
-.202E+02 0.532E+02 -.306E+02 0.184E+02 -.567E+02 0.305E+02 0.165E+01 0.346E+01 0.310E+00 0.711E-03 -.322E-02 -.498E-02
-.760E+01 0.425E+01 0.169E+01 0.739E+01 -.435E+01 -.149E+01 0.257E+00 0.131E+00 -.576E-01 -.113E-02 0.255E-02 0.110E-02
-.155E+02 0.176E+02 -.153E+01 0.167E+02 -.171E+02 0.606E+00 -.121E+01 -.621E+00 0.838E+00 0.220E-04 0.112E-02 0.331E-02
0.764E+00 0.545E+01 0.866E+01 -.522E+00 -.464E+01 -.833E+01 -.240E-01 -.104E+01 -.303E+00 -.128E-02 0.419E-02 0.343E-02
-.123E+02 -.344E+01 0.475E+01 0.115E+02 0.270E+01 -.487E+01 0.659E+00 0.766E+00 0.193E+00 -.423E-03 0.242E-02 0.285E-02
-.228E+02 -.807E+01 -.787E+01 0.213E+02 0.654E+01 0.738E+01 0.147E+01 0.158E+01 0.463E+00 -.617E-04 -.718E-03 -.879E-03
-.857E+01 0.141E+02 0.497E+00 0.838E+01 -.139E+02 -.191E+00 0.279E+00 -.144E+00 -.226E+00 0.193E-03 -.136E-04 -.391E-02
-.438E+01 0.405E+01 -.198E+01 0.453E+01 -.340E+01 0.240E+01 -.150E+00 -.612E+00 -.425E+00 0.143E-03 0.438E-03 -.216E-02
-.413E+01 0.107E+02 -.107E+02 0.473E+01 -.101E+02 0.103E+02 -.611E+00 -.789E+00 0.478E+00 0.306E-03 0.346E-02 -.265E-02
-.560E+02 -.120E+01 0.199E+02 0.601E+02 0.244E+01 -.208E+02 -.401E+01 -.123E+01 0.106E+01 0.384E-03 0.235E-02 0.651E-03
-.190E+02 0.130E+01 0.746E+01 0.189E+02 -.106E+01 -.686E+01 0.296E-02 -.240E+00 -.704E+00 0.798E-03 0.760E-03 0.416E-04
-.134E+02 -.564E+01 0.122E+01 0.126E+02 0.543E+01 -.156E+01 0.812E+00 0.291E+00 0.496E+00 0.114E-02 -.286E-02 -.738E-03
0.170E+01 0.342E+01 -.256E+01 -.431E+00 -.233E+01 0.299E+01 -.124E+01 -.963E+00 -.343E+00 0.107E-02 -.380E-03 0.528E-03
-.764E+01 -.862E+01 -.252E+01 0.798E+01 0.826E+01 0.257E+01 -.207E+00 0.519E+00 0.117E-01 0.136E-02 0.319E-03 -.713E-03
0.213E+02 -.974E+01 -.342E+02 -.230E+02 0.111E+02 0.376E+02 0.164E+01 -.140E+01 -.344E+01 -.110E-04 0.325E-02 0.710E-03
-.320E+01 -.137E+02 -.700E+01 0.325E+01 0.134E+02 0.614E+01 -.122E+00 0.357E+00 0.689E+00 0.140E-02 0.697E-03 0.160E-03
0.702E+01 0.800E+01 0.876E+01 -.560E+01 -.760E+01 -.806E+01 -.142E+01 -.479E+00 -.707E+00 0.471E-03 0.201E-03 0.106E-03
0.712E+01 -.573E+02 -.577E+02 -.901E+01 0.693E+02 0.716E+02 0.188E+01 -.121E+02 -.139E+02 -.117E-02 -.809E-02 0.104E-02
-.506E+01 0.235E+02 0.526E+02 0.111E+02 -.334E+02 -.681E+02 -.610E+01 0.998E+01 0.155E+02 -.311E-02 -.453E-02 0.463E-02
-.101E+02 -.466E+02 0.789E+02 0.129E+02 0.582E+02 -.938E+02 -.274E+01 -.117E+02 0.148E+02 0.119E-03 -.980E-02 -.349E-02
0.389E+02 0.330E+02 -.102E+03 -.398E+02 -.427E+02 0.118E+03 0.881E+00 0.100E+02 -.159E+02 0.723E-03 0.379E-02 0.814E-02
0.641E+02 -.110E+02 0.779E+02 -.779E+02 0.142E+02 -.942E+02 0.137E+02 -.307E+01 0.163E+02 0.171E-02 -.248E-02 0.321E-02
0.540E+02 0.244E+02 -.830E+02 -.670E+02 -.304E+02 0.987E+02 0.131E+02 0.602E+01 -.157E+02 0.516E-03 -.301E-02 0.767E-02
-.755E+00 -.779E+02 -.548E+02 0.106E+02 0.915E+02 0.675E+02 -.987E+01 -.136E+02 -.127E+02 -.284E-02 -.802E-03 0.434E-02
-.425E+02 -.606E+02 -.316E+02 0.583E+02 0.701E+02 0.427E+02 -.158E+02 -.942E+01 -.111E+02 -.126E-02 0.812E-03 0.171E-02
0.240E+02 -.219E+02 0.678E+02 -.288E+02 0.284E+02 -.787E+02 0.467E+01 -.641E+01 0.109E+02 -.280E-03 0.167E-02 0.142E-02
0.701E+01 0.972E+02 -.702E+02 -.647E+01 -.112E+03 0.872E+02 -.568E+00 0.147E+02 -.170E+02 0.109E-02 -.629E-02 -.865E-02
0.494E+02 0.283E+02 0.343E+02 -.592E+02 -.300E+02 -.449E+02 0.970E+01 0.169E+01 0.106E+02 -.520E-03 -.256E-02 -.317E-02
0.313E+02 -.190E+02 -.667E+02 -.403E+02 0.276E+02 0.814E+02 0.905E+01 -.860E+01 -.146E+02 0.109E-02 -.428E-02 -.518E-02
-.413E+02 -.377E+01 -.439E+02 0.534E+02 -.204E+01 0.594E+02 -.121E+02 0.580E+01 -.156E+02 0.248E-03 -.704E-02 -.328E-02
-.318E+02 -.379E+02 0.888E+02 0.433E+02 0.394E+02 -.104E+03 -.115E+02 -.152E+01 0.153E+02 -.347E-04 -.725E-02 -.322E-02
-.270E+01 -.259E+02 -.526E+02 0.476E+01 0.358E+02 0.655E+02 -.209E+01 -.992E+01 -.129E+02 0.839E-03 0.121E-02 0.360E-02
0.233E+02 0.686E+02 0.605E+02 -.207E+02 -.828E+02 -.785E+02 -.253E+01 0.143E+02 0.180E+02 0.381E-02 0.520E-02 0.501E-02
0.579E+01 -.399E+02 0.660E+02 -.622E+01 0.513E+02 -.802E+02 0.460E+00 -.115E+02 0.142E+02 0.826E-03 0.105E-01 0.307E-02
0.328E+02 0.203E+02 -.826E+02 -.336E+02 -.314E+02 0.972E+02 0.696E+00 0.110E+02 -.146E+02 0.146E-02 -.350E-03 -.643E-03
0.444E+02 -.503E+02 0.798E+02 -.576E+02 0.616E+02 -.969E+02 0.132E+02 -.113E+02 0.171E+02 0.313E-02 0.321E-02 0.260E-02
0.560E+02 0.253E+02 -.894E+02 -.701E+02 -.313E+02 0.109E+03 0.142E+02 0.600E+01 -.191E+02 0.225E-02 0.469E-02 0.502E-02
-.107E+03 0.318E+02 0.793E+02 0.123E+03 -.349E+02 -.984E+02 -.166E+02 0.313E+01 0.192E+02 0.434E-03 -.904E-03 0.648E-02
-.273E+02 -.843E+01 -.164E+02 0.282E+02 0.151E+02 0.235E+02 -.883E+00 -.684E+01 -.708E+01 0.138E-02 -.635E-03 -.859E-03
0.106E+02 0.489E+02 0.700E+02 -.974E+01 -.607E+02 -.860E+02 -.900E+00 0.119E+02 0.159E+02 0.587E-03 0.147E-02 -.767E-02
0.354E+02 -.124E+02 0.531E+02 -.514E+02 0.176E+02 -.648E+02 0.161E+02 -.525E+01 0.117E+02 0.168E-02 -.121E-02 -.339E-02
0.472E+02 0.222E+02 -.870E+02 -.517E+02 -.329E+02 0.103E+03 0.446E+01 0.108E+02 -.158E+02 0.376E-03 0.666E-02 -.161E-02
0.647E+02 -.159E+02 0.683E+02 -.774E+02 0.208E+02 -.825E+02 0.127E+02 -.488E+01 0.142E+02 -.983E-03 0.160E-02 -.338E-02
0.409E+02 0.421E+02 -.553E+02 -.517E+02 -.514E+02 0.674E+02 0.108E+02 0.928E+01 -.122E+02 -.100E-03 0.254E-02 -.583E-02
-.319E+02 -.157E+02 -.652E+02 0.454E+02 0.227E+02 0.805E+02 -.135E+02 -.700E+01 -.153E+02 0.388E-02 0.404E-02 -.297E-02
-.404E+02 0.255E+02 0.706E+02 0.530E+02 -.286E+02 -.868E+02 -.126E+02 0.304E+01 0.162E+02 0.322E-03 0.501E-03 -.688E-02
-.250E+02 -.471E+02 -.439E+02 0.306E+02 0.587E+02 0.595E+02 -.562E+01 -.115E+02 -.157E+02 0.982E-03 0.777E-02 -.460E-04
-.130E+01 0.604E+02 0.507E+02 0.803E+01 -.729E+02 -.669E+02 -.676E+01 0.125E+02 0.162E+02 -.635E-03 -.149E-02 -.114E-02
0.288E+02 -.130E+02 0.593E+02 -.396E+02 0.191E+02 -.730E+02 0.108E+02 -.613E+01 0.136E+02 0.125E-02 -.861E-03 -.650E-03
0.314E+02 0.225E+02 -.595E+02 -.352E+02 -.320E+02 0.726E+02 0.379E+01 0.943E+01 -.132E+02 -.166E-02 -.367E-02 0.136E-02
0.726E+02 -.317E+02 0.842E+02 -.874E+02 0.399E+02 -.103E+03 0.148E+02 -.830E+01 0.190E+02 -.201E-02 -.408E-02 -.165E-04
0.490E+02 0.342E+02 -.688E+02 -.602E+02 -.413E+02 0.830E+02 0.110E+02 0.709E+01 -.143E+02 -.221E-02 -.251E-02 -.340E-04
-.864E+02 0.830E+01 0.748E+02 0.101E+03 -.998E+01 -.910E+02 -.145E+02 0.166E+01 0.162E+02 0.735E-03 0.499E-03 0.383E-03
-.579E+02 -.242E+02 -.266E+02 0.678E+02 0.305E+02 0.373E+02 -.988E+01 -.638E+01 -.107E+02 -.683E-03 0.231E-03 -.151E-02
-.170E+02 0.627E+02 0.653E+02 0.258E+02 -.785E+02 -.837E+02 -.873E+01 0.159E+02 0.184E+02 -.146E-02 0.281E-02 0.367E-03
0.626E+02 -.139E+02 0.508E+02 -.802E+02 0.177E+02 -.604E+02 0.176E+02 -.378E+01 0.953E+01 0.635E-03 0.188E-02 -.299E-03
-.259E+02 0.534E+01 -.625E+02 0.337E+02 -.175E+02 0.780E+02 -.777E+01 0.120E+02 -.156E+02 -.125E-02 -.176E-02 -.534E-03
0.534E+02 -.544E+02 0.608E+02 -.681E+02 0.637E+02 -.763E+02 0.149E+02 -.927E+01 0.156E+02 -.291E-02 0.373E-03 0.223E-02
0.554E+02 0.420E+02 -.709E+02 -.682E+02 -.514E+02 0.858E+02 0.127E+02 0.941E+01 -.151E+02 -.170E-02 0.134E-02 0.731E-03
-.589E+02 0.649E+02 0.499E+02 0.707E+02 -.792E+02 -.617E+02 -.118E+02 0.143E+02 0.119E+02 0.186E-03 0.667E-02 -.536E-03
0.106E+02 -.638E+02 -.617E+02 -.114E+02 0.769E+02 0.788E+02 0.807E+00 -.132E+02 -.170E+02 -.426E-03 -.574E-02 -.115E-02
-.365E+01 0.376E+02 0.756E+02 0.393E+01 -.506E+02 -.923E+02 -.312E+00 0.130E+02 0.167E+02 -.369E-03 -.169E-02 0.369E-02
-.127E+02 -.446E+02 0.854E+02 0.177E+02 0.562E+02 -.101E+03 -.497E+01 -.116E+02 0.158E+02 0.168E-02 -.579E-02 -.372E-02
0.709E+01 0.483E+02 -.664E+02 -.868E+01 -.610E+02 0.825E+02 0.156E+01 0.127E+02 -.160E+02 0.106E-02 0.685E-02 0.685E-02
0.366E+02 -.302E+02 0.728E+02 -.480E+02 0.374E+02 -.866E+02 0.113E+02 -.722E+01 0.138E+02 -.286E-03 -.902E-03 0.501E-02
0.451E+02 0.602E+01 -.613E+02 -.576E+02 -.687E+01 0.767E+02 0.125E+02 0.810E+00 -.153E+02 0.107E-02 0.328E-02 0.487E-02
-.443E+02 -.524E+02 -.792E+02 0.584E+02 0.636E+02 0.944E+02 -.143E+02 -.111E+02 -.151E+02 0.290E-03 -.281E-03 0.444E-02
-.221E+02 0.254E+02 0.493E+02 0.345E+02 -.363E+02 -.616E+02 -.123E+02 0.109E+02 0.124E+02 -.137E-02 -.350E-04 0.240E-02
-.116E+02 -.601E+02 -.785E+02 0.167E+02 0.714E+02 0.938E+02 -.516E+01 -.112E+02 -.153E+02 -.229E-02 0.103E-02 0.181E-02
0.254E+02 -.361E+02 0.447E+02 -.275E+02 0.455E+02 -.576E+02 0.207E+01 -.935E+01 0.130E+02 0.526E-03 0.245E-02 0.269E-02
-.932E+01 0.992E+02 -.749E+02 0.109E+02 -.114E+03 0.915E+02 -.157E+01 0.153E+02 -.165E+02 -.151E-02 -.545E-02 -.724E-02
0.364E+02 0.488E+02 0.266E+02 -.462E+02 -.544E+02 -.382E+02 0.972E+01 0.567E+01 0.115E+02 -.446E-04 -.231E-02 -.353E-02
0.268E+02 -.261E+02 -.634E+02 -.321E+02 0.400E+02 0.753E+02 0.523E+01 -.139E+02 -.119E+02 -.461E-03 -.325E-02 -.351E-02
-.486E+02 -.134E+02 -.396E+02 0.628E+02 0.978E+01 0.563E+02 -.142E+02 0.364E+01 -.168E+02 0.137E-03 -.633E-02 -.270E-02
-.669E+01 -.410E+02 0.870E+02 0.153E+02 0.434E+02 -.101E+03 -.883E+01 -.239E+01 0.133E+02 -.207E-02 -.555E-02 -.426E-02
-.128E+01 -.253E+02 -.475E+02 0.129E+01 0.361E+02 0.608E+02 0.311E-01 -.109E+02 -.132E+02 -.789E-03 0.482E-02 0.371E-02
-.298E+02 0.256E+02 0.827E+02 0.390E+02 -.336E+02 -.984E+02 -.920E+01 0.803E+01 0.156E+02 -.317E-02 0.439E-02 0.432E-02
0.271E+02 -.484E+02 0.562E+02 -.337E+02 0.619E+02 -.730E+02 0.663E+01 -.136E+02 0.169E+02 0.313E-03 0.831E-02 0.456E-02
0.257E+02 0.440E+02 -.345E+02 -.292E+02 -.558E+02 0.477E+02 0.351E+01 0.117E+02 -.134E+02 -.194E-02 -.396E-02 -.226E-02
0.755E+02 -.289E+02 0.703E+02 -.905E+02 0.374E+02 -.856E+02 0.149E+02 -.853E+01 0.152E+02 -.393E-02 0.292E-02 0.599E-02
-.355E+02 -.563E+00 -.853E+02 0.484E+02 0.331E+01 0.103E+03 -.130E+02 -.266E+01 -.178E+02 0.239E-03 0.578E-03 -.276E-03
-.209E+02 0.271E+02 0.702E+02 0.349E+02 -.294E+02 -.906E+02 -.139E+02 0.228E+01 0.205E+02 0.179E-02 0.199E-02 0.218E-02
0.606E+02 -.668E+01 -.398E+02 -.719E+02 0.163E+02 0.484E+02 0.113E+02 -.970E+01 -.854E+01 -.453E-03 -.180E-02 -.363E-03
-.261E+02 0.538E+02 0.626E+02 0.308E+02 -.666E+02 -.789E+02 -.466E+01 0.128E+02 0.163E+02 -.150E-02 0.617E-03 -.596E-02
0.704E+01 -.399E+02 0.637E+02 -.572E+01 0.536E+02 -.786E+02 -.137E+01 -.137E+02 0.149E+02 -.556E-03 -.238E-02 -.375E-02
0.277E+02 0.418E+02 -.755E+02 -.350E+02 -.534E+02 0.918E+02 0.734E+01 0.117E+02 -.163E+02 -.828E-03 0.642E-02 0.531E-03
0.407E+02 -.137E+02 0.655E+02 -.537E+02 0.191E+02 -.810E+02 0.130E+02 -.536E+01 0.154E+02 0.164E-03 0.191E-02 -.310E-02
0.536E+02 0.455E+02 -.629E+02 -.667E+02 -.553E+02 0.771E+02 0.130E+02 0.990E+01 -.143E+02 -.113E-02 0.155E-02 -.354E-02
-.500E+02 -.222E+02 -.766E+02 0.626E+02 0.308E+02 0.917E+02 -.126E+02 -.863E+01 -.151E+02 -.195E-02 0.353E-02 0.376E-03
-.412E+02 0.473E+02 0.743E+02 0.558E+02 -.545E+02 -.920E+02 -.146E+02 0.714E+01 0.178E+02 0.799E-03 0.984E-03 -.464E-02
-.363E+02 -.194E+02 -.937E+02 0.451E+02 0.292E+02 0.112E+03 -.881E+01 -.981E+01 -.183E+02 -.113E-02 0.281E-03 0.238E-02
-.493E+01 0.470E+02 0.691E+02 0.618E+01 -.579E+02 -.840E+02 -.125E+01 0.109E+02 0.149E+02 0.102E-02 -.321E-02 -.171E-02
0.126E+02 -.314E+02 0.661E+02 -.137E+02 0.414E+02 -.802E+02 0.115E+01 -.102E+02 0.139E+02 -.117E-02 -.187E-02 -.210E-02
0.103E+02 0.408E+02 -.777E+02 -.145E+02 -.519E+02 0.955E+02 0.430E+01 0.111E+02 -.177E+02 0.276E-02 -.231E-02 0.335E-03
0.287E+02 -.512E+02 0.484E+02 -.408E+02 0.643E+02 -.600E+02 0.122E+02 -.132E+02 0.116E+02 0.232E-02 -.473E-02 -.295E-02
0.495E+02 0.300E+02 -.697E+02 -.641E+02 -.369E+02 0.856E+02 0.146E+02 0.688E+01 -.159E+02 -.113E-02 -.406E-02 -.151E-02
-.480E+02 -.160E+02 -.761E+02 0.632E+02 0.199E+02 0.938E+02 -.152E+02 -.398E+01 -.177E+02 -.508E-03 -.217E-03 -.168E-02
-.816E+01 0.368E+02 0.717E+02 0.206E+02 -.452E+02 -.874E+02 -.125E+02 0.844E+01 0.156E+02 -.159E-02 -.149E-02 -.166E-02
0.161E+02 -.421E+02 -.747E+02 -.168E+02 0.551E+02 0.923E+02 0.692E+00 -.132E+02 -.176E+02 -.938E-03 -.391E-03 -.997E-03
-.222E+02 0.368E+02 0.784E+02 0.258E+02 -.508E+02 -.964E+02 -.354E+01 0.140E+02 0.180E+02 -.481E-03 0.294E-02 0.847E-03
0.141E+02 -.506E+02 0.700E+02 -.164E+02 0.620E+02 -.870E+02 0.233E+01 -.115E+02 0.169E+02 -.274E-02 -.708E-03 0.954E-03
-.139E+02 0.695E+01 -.595E+02 0.169E+02 -.193E+02 0.777E+02 -.291E+01 0.124E+02 -.181E+02 0.120E-02 -.301E-03 -.279E-03
0.291E+02 -.464E+02 0.456E+02 -.405E+02 0.531E+02 -.577E+02 0.114E+02 -.681E+01 0.121E+02 0.288E-03 0.126E-02 0.189E-02
0.414E+02 0.908E+01 -.668E+02 -.534E+02 -.155E+02 0.812E+02 0.121E+02 0.643E+01 -.143E+02 -.162E-02 0.114E-02 0.214E-02
-.256E+02 -.340E+02 -.532E+02 0.384E+02 0.453E+02 0.650E+02 -.129E+02 -.113E+02 -.118E+02 -.127E-03 0.302E-02 0.865E-03
0.573E+00 0.427E+02 0.490E+02 0.941E+01 -.535E+02 -.602E+02 -.100E+02 0.107E+02 0.112E+02 -.142E-02 0.446E-02 -.144E-03
-.216E+02 -.518E+02 -.570E+02 0.232E+02 0.621E+02 0.713E+02 -.156E+01 -.103E+02 -.143E+02 0.209E-02 -.611E-02 0.769E-03
-.660E+02 0.356E+02 0.437E+02 0.756E+02 -.466E+02 -.576E+02 -.959E+01 0.110E+02 0.138E+02 0.144E-03 -.441E-02 0.563E-02
-.198E+01 -.506E+02 0.852E+02 0.528E+00 0.631E+02 -.102E+03 0.137E+01 -.125E+02 0.164E+02 0.211E-02 -.821E-02 -.223E-02
-.112E+02 0.532E+02 -.716E+02 0.677E+01 -.651E+02 0.876E+02 0.460E+01 0.121E+02 -.159E+02 -.712E-03 0.134E-02 0.930E-02
0.327E+02 -.313E+02 0.648E+02 -.447E+02 0.389E+02 -.785E+02 0.120E+02 -.761E+01 0.136E+02 -.156E-02 -.359E-02 0.732E-02
0.271E+02 0.423E+02 -.481E+02 -.387E+02 -.523E+02 0.611E+02 0.116E+02 0.100E+02 -.130E+02 0.199E-02 -.335E-02 0.771E-02
-.102E+03 -.492E+02 -.715E+02 0.118E+03 0.612E+02 0.856E+02 -.162E+02 -.119E+02 -.140E+02 0.151E-02 -.857E-03 0.264E-02
-.477E+02 0.179E+02 0.580E+02 0.611E+02 -.245E+02 -.730E+02 -.134E+02 0.666E+01 0.151E+02 0.428E-02 0.800E-03 0.234E-02
-.113E+02 -.512E+02 -.771E+02 0.122E+02 0.624E+02 0.915E+02 -.876E+00 -.112E+02 -.143E+02 0.162E-02 0.842E-03 0.650E-03
-.110E+02 -.289E+02 0.466E+02 0.110E+02 0.397E+02 -.608E+02 -.260E-01 -.108E+02 0.143E+02 0.253E-02 0.691E-03 0.108E-02
-.231E+02 0.886E+02 -.666E+02 0.261E+02 -.102E+03 0.819E+02 -.303E+01 0.138E+02 -.155E+02 -.575E-03 -.687E-02 -.836E-02
0.295E+02 0.178E+02 0.418E+02 -.408E+02 -.171E+02 -.549E+02 0.113E+02 -.687E+00 0.129E+02 0.256E-02 -.168E-02 -.571E-02
0.157E+02 -.987E+01 -.843E+02 -.247E+02 0.190E+02 0.999E+02 0.902E+01 -.919E+01 -.155E+02 -.596E-04 -.249E-02 -.575E-02
-.634E+02 -.310E+02 -.596E+02 0.770E+02 0.311E+02 0.779E+02 -.137E+02 -.790E-01 -.182E+02 0.731E-03 -.910E-02 -.170E-02
-.358E+02 -.333E+02 0.104E+03 0.477E+02 0.339E+02 -.120E+03 -.118E+02 -.611E+00 0.166E+02 -.539E-03 -.536E-02 -.268E-02
-.276E+02 -.326E+02 -.553E+02 0.325E+02 0.438E+02 0.708E+02 -.487E+01 -.112E+02 -.156E+02 -.247E-02 0.216E-02 0.559E-02
0.266E+01 0.529E+02 0.751E+02 -.879E+01 -.658E+02 -.904E+02 0.618E+01 0.129E+02 0.153E+02 0.297E-03 0.147E-02 0.748E-02
0.350E+01 -.297E+02 0.613E+02 -.619E+01 0.398E+02 -.750E+02 0.273E+01 -.101E+02 0.137E+02 -.330E-02 0.981E-02 0.440E-02
-.368E+02 0.362E+02 -.521E+02 0.415E+02 -.482E+02 0.655E+02 -.476E+01 0.121E+02 -.135E+02 -.146E-03 0.119E-02 0.272E-02
0.358E+02 -.847E+01 0.818E+02 -.489E+02 0.104E+02 -.983E+02 0.131E+02 -.190E+01 0.165E+02 -.873E-03 0.788E-02 0.494E-02
0.354E+02 0.360E+01 -.601E+02 -.493E+02 -.544E+01 0.769E+02 0.138E+02 0.193E+01 -.168E+02 -.267E-02 0.221E-02 0.394E-02
-.661E+02 0.723E+01 -.841E+02 0.819E+02 -.526E+01 0.101E+03 -.159E+02 -.196E+01 -.170E+02 -.690E-03 -.243E-03 0.116E-02
-.488E+02 0.330E+02 0.691E+02 0.632E+02 -.398E+02 -.856E+02 -.145E+02 0.680E+01 0.164E+02 -.827E-03 0.313E-02 0.532E-03
0.189E+02 -.298E+02 -.724E+02 -.267E+02 0.432E+02 0.876E+02 0.774E+01 -.134E+02 -.152E+02 -.126E-02 -.148E-02 -.492E-02
-.230E+02 0.494E+02 0.630E+02 0.252E+02 -.599E+02 -.790E+02 -.219E+01 0.106E+02 0.159E+02 -.147E-03 0.229E-02 -.902E-02
-.177E+02 -.405E+02 0.703E+02 0.195E+02 0.544E+02 -.868E+02 -.183E+01 -.140E+02 0.164E+02 -.546E-03 -.319E-02 -.410E-02
0.319E+02 0.317E+02 -.987E+02 -.421E+02 -.417E+02 0.117E+03 0.101E+02 0.101E+02 -.184E+02 0.137E-02 0.792E-02 -.112E-02
0.141E+02 -.471E+02 0.400E+02 -.232E+02 0.617E+02 -.493E+02 0.920E+01 -.145E+02 0.919E+01 0.181E-02 0.182E-02 -.468E-02
0.268E+02 0.367E+02 -.666E+02 -.391E+02 -.446E+02 0.801E+02 0.124E+02 0.791E+01 -.136E+02 0.629E-03 0.194E-02 -.426E-02
-.532E+02 -.120E+02 -.655E+02 0.654E+02 0.183E+02 0.802E+02 -.123E+02 -.628E+01 -.146E+02 -.917E-03 0.394E-02 -.158E-02
-.476E+02 0.381E+02 0.573E+02 0.596E+02 -.440E+02 -.714E+02 -.121E+02 0.583E+01 0.140E+02 -.276E-02 0.349E-03 -.480E-02
-.600E+02 -.353E+02 -.414E+02 0.697E+02 0.463E+02 0.550E+02 -.979E+01 -.108E+02 -.137E+02 0.225E-03 0.548E-02 0.143E-02
-.195E+02 0.310E+02 0.555E+02 0.193E+02 -.402E+02 -.672E+02 0.206E+00 0.919E+01 0.117E+02 0.225E-02 0.738E-03 -.113E-02
0.461E+02 -.203E+02 0.628E+02 -.639E+02 0.253E+02 -.779E+02 0.178E+02 -.504E+01 0.150E+02 0.296E-02 0.216E-03 -.756E-03
0.443E+02 0.108E+02 -.634E+02 -.617E+02 -.141E+02 0.777E+02 0.174E+02 0.317E+01 -.144E+02 0.313E-02 -.166E-02 0.919E-03
0.198E+02 -.386E+02 0.392E+02 -.283E+02 0.487E+02 -.479E+02 0.856E+01 -.101E+02 0.870E+01 0.373E-03 -.327E-02 -.414E-03
0.912E+01 0.476E+02 -.329E+02 -.171E+02 -.608E+02 0.393E+02 0.794E+01 0.133E+02 -.640E+01 0.223E-02 -.995E-03 0.434E-03
-.646E+02 0.272E+00 -.773E+02 0.784E+02 -.165E+01 0.955E+02 -.138E+02 0.140E+01 -.181E+02 0.207E-02 0.197E-02 -.114E-02
-.480E+02 0.153E+02 0.809E+02 0.619E+02 -.196E+02 -.980E+02 -.141E+02 0.421E+01 0.169E+02 0.482E-03 -.148E-02 -.187E-02
0.500E+00 -.523E+02 -.817E+02 -.355E+01 0.663E+02 0.991E+02 0.301E+01 -.140E+02 -.173E+02 0.161E-02 0.551E-03 -.110E-02
-.413E+02 0.589E+02 0.687E+02 0.505E+02 -.748E+02 -.868E+02 -.921E+01 0.160E+02 0.182E+02 0.466E-03 0.401E-02 -.108E-02
-.777E+01 -.598E+02 0.671E+02 0.674E+01 0.723E+02 -.850E+02 0.110E+01 -.126E+02 0.179E+02 0.112E-02 0.104E-02 0.457E-03
-.227E+01 0.172E+02 -.682E+02 0.135E+01 -.307E+02 0.866E+02 0.864E+00 0.134E+02 -.185E+02 0.189E-02 -.273E-02 -.943E-03
0.238E+02 -.103E+03 0.433E+02 -.323E+02 0.124E+03 -.504E+02 0.860E+01 -.211E+02 0.702E+01 0.819E-03 -.653E-03 -.112E-02
0.306E+02 0.199E+02 -.467E+02 -.398E+02 -.267E+02 0.566E+02 0.928E+01 0.678E+01 -.970E+01 0.156E-02 0.186E-03 0.150E-02
-.888E+02 0.561E+02 0.575E+02 0.105E+03 -.697E+02 -.710E+02 -.162E+02 0.136E+02 0.134E+02 -.232E-03 0.492E-02 0.675E-04
-.504E+01 -.230E+01 0.647E+01 0.322E+01 0.518E+01 -.501E+01 0.187E+01 -.294E+01 -.135E+01 -.581E-03 -.556E-03 0.181E-02
-.246E+01 -.774E+01 0.122E+02 0.583E+01 0.958E+01 -.110E+02 -.324E+01 -.175E+01 -.112E+01 -.325E-03 -.160E-02 -.164E-02
0.109E+02 0.655E+01 -.195E+02 -.129E+02 -.922E+01 0.180E+02 0.196E+01 0.265E+01 0.140E+01 -.776E-03 0.265E-03 0.694E-03
0.405E+01 0.608E+01 -.152E+02 -.582E+01 -.953E+01 0.142E+02 0.153E+01 0.331E+01 0.908E+00 -.168E-02 -.313E-03 -.828E-03
0.217E+01 0.762E+01 -.160E+02 -.267E+01 -.115E+02 0.155E+02 0.477E+00 0.392E+01 0.507E+00 -.474E-03 0.202E-02 0.101E-04
0.227E+01 -.505E+00 0.161E+02 0.116E+01 0.220E+01 -.151E+02 -.331E+01 -.156E+01 -.946E+00 -.238E-03 -.109E-02 -.954E-03
0.360E+01 -.241E+01 -.892E+01 -.228E+01 0.511E+01 0.782E+01 -.128E+01 -.262E+01 0.116E+01 0.106E-02 0.241E-02 0.183E-02
-.535E+01 -.119E+02 0.146E+02 0.813E+01 0.139E+02 -.134E+02 -.271E+01 -.192E+01 -.127E+01 -.104E-03 -.265E-02 -.208E-02
-.971E+01 -.145E+01 -.162E+02 0.867E+01 -.960E+00 0.152E+02 0.778E+00 0.232E+01 0.827E+00 0.202E-04 0.130E-02 -.495E-03
0.299E+01 0.392E+02 -.465E+01 -.320E+01 -.444E+02 0.611E+01 0.261E+00 0.514E+01 -.145E+01 -.101E-03 -.266E-03 0.247E-03
0.460E+02 -.228E+01 -.455E+01 -.514E+02 0.218E+01 0.582E+01 0.521E+01 0.320E-01 -.128E+01 0.136E-03 -.570E-03 -.735E-03
0.199E+01 -.436E+02 -.154E+01 -.160E+01 0.488E+02 0.639E+00 -.393E+00 -.521E+01 0.940E+00 -.113E-03 0.911E-04 0.589E-04
0.507E+01 -.405E+02 0.514E+01 -.530E+01 0.456E+02 -.676E+01 0.257E+00 -.506E+01 0.169E+01 -.418E-03 -.146E-03 0.660E-04
0.160E+02 -.364E+02 0.124E+02 -.171E+02 0.411E+02 -.146E+02 0.115E+01 -.468E+01 0.228E+01 -.943E-04 0.136E-03 -.387E-04
0.457E+02 -.397E+01 -.449E+01 -.509E+02 0.400E+01 0.607E+01 0.508E+01 -.130E+00 -.162E+01 0.715E-04 -.368E-03 -.587E-03
-.275E+01 0.415E+02 0.675E+01 0.290E+01 -.467E+02 -.814E+01 -.195E+00 0.519E+01 0.144E+01 0.335E-03 0.175E-02 0.134E-02
0.454E+02 0.670E-01 -.517E+00 -.507E+02 -.409E+00 0.144E+01 0.528E+01 0.328E+00 -.933E+00 -.147E-03 -.689E-03 -.502E-03
0.108E+02 -.359E+02 0.539E+01 -.114E+02 0.409E+02 -.728E+01 0.651E+00 -.507E+01 0.191E+01 0.452E-04 0.535E-04 -.423E-04
-.183E+02 -.359E+01 0.372E+02 0.213E+02 0.358E+01 -.418E+02 -.299E+01 -.329E-01 0.451E+01 -.267E-03 -.465E-03 0.348E-03
-.329E+01 0.125E+02 0.359E+02 0.361E+01 -.156E+02 -.406E+02 -.214E+00 0.299E+01 0.457E+01 -.152E-03 -.176E-03 -.233E-03
-.113E+02 0.825E+01 -.388E+02 0.141E+02 -.907E+01 0.434E+02 -.284E+01 0.724E+00 -.453E+01 -.143E-03 -.175E-03 -.201E-03
-.160E+02 -.360E+00 -.370E+02 0.193E+02 0.603E+00 0.417E+02 -.320E+01 -.297E+00 -.444E+01 -.327E-03 0.435E-05 -.909E-06
-.176E+02 -.106E+02 -.344E+02 0.209E+02 0.121E+02 0.385E+02 -.323E+01 -.156E+01 -.407E+01 -.129E-03 0.179E-03 0.757E-04
-.374E+00 0.157E+02 0.363E+02 0.319E+00 -.188E+02 -.410E+02 0.105E+00 0.297E+01 0.461E+01 -.242E-04 -.445E-04 0.640E-05
0.169E+02 -.383E+01 -.352E+02 -.200E+02 0.376E+01 0.398E+02 0.307E+01 0.156E+00 -.452E+01 0.544E-03 0.415E-03 -.126E-03
-.586E+01 0.113E+02 0.390E+02 0.672E+01 -.142E+02 -.435E+02 -.761E+00 0.297E+01 0.450E+01 0.199E-03 -.413E-03 -.556E-03
-.183E+02 -.394E+01 -.379E+02 0.217E+02 0.476E+01 0.427E+02 -.325E+01 -.804E+00 -.450E+01 0.243E-03 0.329E-03 0.277E-03
-----------------------------------------------------------------------------------------------
-.541E+01 0.129E+02 -.576E+01 0.735E-12 -.523E-12 -.497E-12 0.537E+01 -.128E+02 0.578E+01 0.340E-02 -.231E-02 -.236E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44095 1.30473 0.06046 -0.103845 0.076532 0.049229
4.06900 1.02341 5.48243 0.038839 0.114457 0.014520
1.11581 3.85014 1.83759 -0.018143 -0.017657 0.032220
3.59671 3.49175 3.64120 0.020723 0.011135 -0.013122
1.64003 1.30204 7.37690 -0.121775 -0.104951 -0.128246
3.90316 0.81472 12.95150 0.088806 0.227513 0.265033
0.97453 3.89856 9.10428 -0.023322 -0.115821 -0.111973
3.39735 3.48529 11.00959 -0.055525 0.035487 0.042725
1.59725 6.34000 -0.02307 -0.082608 0.091549 0.072207
4.06815 6.05943 5.36831 -0.159725 -0.188618 -0.063075
0.97104 8.73921 1.88622 0.122482 0.012507 -0.185313
3.45138 8.45897 3.58809 -0.083346 0.045616 0.019279
1.36038 6.45928 7.24395 0.028246 0.023113 -0.178452
4.00503 5.87056 12.83742 0.114078 0.077314 0.117489
0.88056 8.78057 9.23995 0.043554 0.147226 0.020215
3.42736 8.30247 11.00158 0.012188 -0.030048 0.099440
1.37307 11.22992 0.08594 -0.156245 -0.073723 0.102265
4.08217 10.89042 5.46938 -0.071540 0.051345 0.089591
0.78111 13.65220 1.97756 0.054013 0.048081 0.054201
3.40977 13.27972 3.63095 0.150579 0.081365 -0.052041
1.42507 11.31076 7.43162 0.195515 -0.025406 -0.088026
4.02180 10.76820 12.83893 0.059579 -0.203735 -0.052233
1.15204 13.71808 9.35687 -0.015513 -0.105012 0.097073
3.67563 13.13531 11.03177 0.141878 -0.013183 -0.163240
6.40287 1.39925 0.06649 0.009000 0.041795 0.104781
8.86973 1.05396 5.53369 0.080370 0.009583 -0.042870
6.01404 3.95298 1.78320 -0.028698 0.021309 0.039508
8.44221 3.48521 3.67396 0.021805 -0.054557 -0.045366
6.48602 1.46938 7.37807 -0.030551 -0.058523 0.002273
8.75649 0.85487 12.90012 -0.105238 0.022173 -0.030804
5.86634 4.04124 9.09945 0.044863 0.009664 0.031790
8.27094 3.56016 11.02174 -0.016050 -0.095943 -0.010670
6.41589 6.41311 14.60842 0.072301 -0.034988 -0.171299
8.99967 5.89494 5.53598 -0.017707 -0.024920 -0.059601
5.84212 8.77911 1.75330 -0.037051 0.054524 -0.059365
8.43046 8.32464 3.69330 -0.042472 0.047268 0.076062
6.44991 6.44503 7.17739 0.064849 0.050214 -0.094344
8.93176 5.90304 12.89079 -0.049001 0.033485 0.012167
5.90332 8.77070 9.16546 0.080434 0.119109 0.017484
8.32687 8.27019 11.00530 0.006566 -0.079462 0.040809
6.46381 11.23352 0.03050 -0.115213 0.042419 -0.017199
8.88993 10.80953 5.55872 0.000831 0.089548 -0.004235
5.82389 13.70622 1.88405 -0.108055 0.178557 0.004184
8.17040 13.31206 3.82086 -0.008019 0.032950 -0.042962
6.48686 11.21952 7.38197 -0.036683 0.109844 -0.065592
8.82420 10.70531 12.83147 0.025400 -0.135038 -0.066210
6.03457 13.70371 9.17785 -0.024021 -0.061659 -0.061255
8.46962 13.15051 11.03878 0.075790 0.030307 -0.212179
11.20318 1.37368 -0.00467 -0.006400 0.006575 0.051620
13.64784 0.90570 5.49890 0.099552 -0.020139 -0.045009
10.91006 3.85831 1.81335 -0.000286 0.002683 0.167437
13.36023 3.38540 3.65949 -0.060363 -0.098323 -0.016455
11.33407 1.53566 7.35218 0.022376 -0.005773 -0.048033
13.66719 0.90296 12.96814 0.031048 0.133473 0.174694
10.78729 4.02714 9.18829 -0.037402 -0.102339 0.040972
13.23958 3.55736 11.01768 -0.079210 0.035907 0.216581
11.39462 6.35023 0.01890 0.047838 0.042388 0.143265
13.71646 5.86520 5.48822 -0.062828 -0.098858 -0.084929
10.81384 8.83868 1.85289 0.217282 -0.221916 0.032838
13.22844 8.32961 3.69036 -0.108219 0.028445 0.077263
11.37540 6.43039 7.36938 0.038543 0.052846 -0.027764
13.84818 5.95463 12.88410 0.087568 0.020162 0.075722
10.77887 8.84025 9.20536 -0.005423 0.043406 -0.001819
13.17598 8.45337 11.14443 -0.008942 -0.145615 0.045857
11.10486 11.29650 -0.00919 0.093561 0.014442 0.139264
13.74362 10.77156 5.58191 -0.132056 0.000977 -0.096476
10.47733 13.64705 1.81107 0.046257 0.084121 0.155259
12.93197 13.22879 3.74780 0.031272 0.127067 0.089590
11.31570 11.24856 7.38682 0.132776 0.163331 0.058945
13.73339 10.89963 12.87493 -0.040872 -0.032089 -0.030709
10.92719 13.73752 9.16555 -0.069029 0.002027 -0.168462
13.42424 13.28236 11.06748 -0.000110 -0.080205 -0.006142
1.06912 0.39256 1.34892 -0.012604 -0.003513 0.032879
3.98210 2.01437 4.20122 -0.012487 0.028607 0.036329
1.34796 2.83459 0.58931 0.055454 -0.092492 -0.068779
3.80153 4.51237 4.89240 0.000922 0.215022 0.190728
4.48516 3.80400 2.31302 0.011988 0.109351 0.004352
2.05466 3.51770 3.12643 0.077016 -0.017137 0.042730
3.12535 1.49206 6.71656 0.004629 0.031068 0.028913
1.78520 0.32973 8.70014 -0.031590 0.011883 0.019297
1.19380 2.74069 7.97817 -0.079980 0.133255 0.093691
3.71966 4.34798 12.35735 -0.027861 -0.107505 -0.057973
4.43658 3.73209 9.77932 -0.151665 -0.016937 0.028346
1.94928 3.89954 10.39214 0.055369 0.005358 0.069363
2.93167 0.91681 -0.45447 0.091429 -0.015834 -0.106468
0.47525 1.14368 13.47079 0.020818 -0.016557 -0.014061
1.40705 5.31452 1.21678 -0.019090 -0.006667 0.089412
3.83396 6.93915 4.01094 -0.000083 0.056499 -0.079744
1.27408 7.80059 0.60020 0.038217 -0.021286 0.013307
3.73915 9.38616 4.91281 -0.101019 -0.055387 -0.044920
4.27009 8.91477 2.24481 0.030415 0.017931 0.042150
1.87346 8.45735 3.20698 0.083118 0.003421 0.063368
0.55766 6.07712 5.86439 0.107950 0.091383 0.138340
1.18052 5.29823 8.35133 -0.045486 -0.136984 0.008110
3.74220 6.80229 11.53914 -0.013574 0.128920 -0.159136
0.72090 7.77876 7.97384 0.044808 -0.036332 0.018505
3.60731 9.27118 12.31199 -0.042159 0.068649 -0.038788
4.37619 8.65649 9.71675 0.006782 0.019449 -0.083956
1.91319 8.31500 10.41499 -0.056467 0.022369 -0.109393
3.12243 6.27586 14.14504 0.056284 -0.024143 -0.049908
0.65777 6.07019 13.40452 -0.061632 -0.069838 0.016134
1.30285 10.23863 1.37481 -0.028910 0.076064 -0.105807
3.90389 11.81557 4.12680 -0.040461 0.026298 -0.004265
0.77986 12.63121 0.71625 0.037038 -0.045638 -0.081704
3.63438 14.28822 4.90407 -0.011744 -0.069847 -0.082351
4.24495 13.67973 2.29327 0.006112 -0.119351 0.036759
1.84745 13.28773 3.17061 -0.131496 -0.003729 -0.100859
0.54690 10.99549 6.08697 0.029508 -0.023011 0.011669
1.38787 10.18137 8.59746 -0.004759 -0.099661 0.029498
4.07027 11.61455 11.42395 0.054657 0.010546 0.035028
0.84952 12.65679 8.17048 0.006596 -0.014251 -0.007484
3.96759 14.00650 12.38166 0.022135 -0.151050 -0.052999
4.49741 13.65612 9.72035 0.091265 -0.010587 0.100064
2.11355 13.19425 10.57328 -0.119047 0.022748 -0.137228
0.48945 10.70313 13.54067 0.031804 0.031116 -0.000782
6.10048 0.49901 1.38051 0.002719 -0.152210 0.042012
8.66382 1.95904 4.19675 -0.034181 0.069659 -0.079224
6.32674 2.94658 0.55070 -0.001505 -0.055587 -0.023284
8.68282 4.39920 4.99674 -0.028671 0.046893 0.034946
9.40248 3.84190 2.41760 -0.056953 0.009288 -0.030060
6.93300 3.70043 3.10288 0.060713 -0.029122 0.059875
8.00674 1.52709 6.82189 -0.150107 0.033274 0.105493
5.56616 0.97817 6.12093 0.056385 0.041533 0.026411
6.38467 0.47681 8.66990 -0.038576 0.070651 -0.001106
6.13026 2.94618 7.92599 -0.001612 0.054164 0.108120
8.64424 4.38232 12.38359 0.005336 0.022688 0.061975
9.34463 3.67211 9.80361 -0.078328 0.025646 -0.009950
6.91122 4.13794 10.32831 -0.053452 -0.024689 0.072113
7.89614 1.04601 -0.44933 0.060580 -0.010076 -0.062126
5.39206 1.17884 13.53338 -0.170623 0.005741 -0.208584
6.22446 5.44362 1.17349 0.035905 -0.103258 0.129706
8.94338 6.87967 4.25672 -0.005600 0.008992 -0.091178
5.96850 7.89595 0.37239 0.015070 -0.009834 0.097765
8.57828 9.33115 4.98070 -0.022370 -0.109561 -0.169085
9.27971 8.79939 2.38319 -0.137130 -0.022428 0.004645
8.02666 6.24042 6.80693 -0.115621 0.091819 -0.006933
5.65774 6.21183 5.77134 0.049947 0.025468 0.098322
5.87884 5.46865 8.33316 -0.030794 -0.110370 0.086601
8.74127 6.79839 11.54346 0.027940 0.018026 0.000822
6.19800 7.93192 7.79725 -0.044531 -0.060587 -0.088974
8.40004 9.22484 12.32230 0.046524 0.072246 0.023595
9.24765 8.68251 9.72995 0.077221 0.010723 -0.079225
6.80968 8.28205 10.42429 -0.037117 0.049084 -0.079558
7.97027 6.37181 14.12209 -0.036608 -0.016793 0.003128
5.56281 5.96759 13.29817 -0.073363 0.001336 0.108839
6.37774 10.26485 1.33422 0.003587 -0.032469 0.035559
8.56026 11.82284 4.32705 -0.003585 -0.023862 0.040851
6.10528 12.72038 0.61710 0.058514 -0.146206 -0.162353
8.41221 14.27845 5.10632 0.039577 0.032016 0.041948
9.04096 13.78775 2.54121 0.062064 -0.042746 -0.017161
6.63664 13.34021 3.25491 0.017631 0.024218 0.006991
8.03668 11.11058 6.91808 0.056389 -0.081751 -0.052211
5.62469 10.84489 6.04393 -0.003576 -0.025550 -0.044660
6.17915 10.31382 8.70147 -0.040793 -0.136602 0.056860
8.73693 11.61706 11.48376 0.034003 0.015016 0.003915
6.19039 12.74543 7.87756 0.020289 -0.082069 -0.118937
8.68136 14.02390 12.38846 0.076311 0.047336 0.079985
9.43650 13.61586 9.80758 0.027124 -0.051002 0.076608
6.95541 13.28346 10.44793 0.099109 0.038139 0.065305
7.93638 11.24214 14.08155 -0.051040 0.025443 0.026290
5.50286 10.73715 13.53802 -0.034914 -0.042756 -0.039851
10.87862 0.38450 1.24096 0.001542 0.030827 -0.064027
13.73534 1.91083 4.21594 -0.027052 0.093283 -0.070277
11.01770 2.89864 0.50863 -0.081799 -0.102415 -0.029583
13.43188 4.35262 4.96569 0.129785 0.207171 0.133057
14.32625 3.80315 2.41838 0.020526 0.005786 -0.031751
11.85601 3.38263 3.04236 0.052809 0.021660 0.020051
12.85848 1.51692 6.78872 -0.159074 -0.014479 0.123613
10.40528 1.12949 6.06822 -0.015766 0.048503 0.111565
11.15362 0.53072 8.62853 0.011338 -0.010426 0.102358
11.06097 3.03083 7.92934 0.043537 0.012925 0.090151
13.62368 4.43721 12.33925 -0.012101 -0.047761 -0.094775
14.22025 3.74441 9.73950 0.018674 0.009136 -0.133265
11.77986 4.00829 10.46231 0.019819 -0.041533 0.068083
12.75599 1.14003 -0.42780 -0.057411 0.033520 0.012418
10.30187 1.13890 13.37407 0.060353 0.030909 -0.035863
11.26686 5.34894 1.29394 -0.023583 -0.027985 -0.042289
13.33231 6.80640 4.22477 0.049507 0.016225 0.002957
11.03979 7.81843 0.60809 0.032020 -0.024024 0.025838
13.59914 9.27741 4.96105 -0.035456 0.052767 -0.008522
14.16042 8.58733 2.38112 0.004086 0.027277 -0.046903
11.70370 8.54319 3.18308 -0.017349 0.091412 -0.082156
12.91120 6.19636 6.87849 -0.077727 0.007547 0.066386
10.52128 6.00257 6.06522 -0.074130 0.008064 -0.004079
10.89793 5.54025 8.63200 -0.007904 0.021495 -0.007118
13.56791 6.94938 11.63038 -0.010552 0.163324 -0.111934
11.12126 7.96109 7.86961 0.008622 -0.107416 -0.056176
13.19631 9.41520 12.45673 -0.008341 0.097640 0.030459
14.17301 8.96421 9.97669 0.136025 0.061445 -0.170078
11.68759 8.45373 10.49505 -0.009305 -0.023134 -0.068872
12.91290 6.30278 14.16574 -0.045069 -0.010498 0.078425
10.44143 5.98624 13.48103 -0.031757 -0.026108 -0.044275
11.18544 10.29426 1.27068 -0.031613 0.185321 -0.076804
13.33205 11.79175 4.38487 0.018213 -0.065112 0.016229
10.33245 12.63756 0.54787 0.011671 -0.062001 -0.036076
12.83800 14.30695 4.96248 -0.000080 -0.124503 -0.071718
14.04136 13.67595 2.65193 0.062350 0.007892 -0.028860
11.52811 13.11454 2.93897 -0.022272 -0.008275 -0.051251
12.85337 10.97905 6.93097 -0.060385 0.023214 -0.008518
10.43845 10.92792 6.05524 -0.196387 -0.052428 -0.160611
10.97809 10.37852 8.71631 -0.040465 -0.079722 0.068825
13.81652 11.74633 11.44643 -0.035220 0.075481 0.097006
11.09620 12.79758 7.84935 0.062433 -0.097390 -0.002313
13.49675 14.06989 12.49601 -0.047244 -0.025539 -0.072440
14.43904 14.03376 10.04452 0.097064 -0.049666 -0.059561
11.96091 13.35330 10.36145 0.079159 -0.015521 0.195472
10.33720 10.66278 13.42491 -0.068279 0.018194 -0.054666
0.61778 0.48154 6.05224 0.053541 -0.061650 0.113740
3.18590 1.74383 11.53191 0.123363 0.094808 0.033606
3.12488 6.76025 6.80946 -0.034780 -0.010681 -0.048723
3.12998 11.66483 6.85641 -0.232267 -0.141609 -0.164788
3.00041 11.63862 14.11170 -0.025647 0.077489 -0.020431
7.97747 1.82375 11.52754 0.126364 0.136648 0.130151
6.71972 7.97011 3.14999 0.042367 0.079920 0.062794
13.00074 1.80478 11.51027 0.077797 0.109814 -0.070948
12.75994 11.80983 14.15572 -0.259153 -0.081560 -0.226686
0.56582 14.14907 6.35524 0.052782 -0.000726 0.012506
2.11775 1.73978 11.80526 -0.131324 -0.070395 -0.010771
3.20403 7.84522 6.60377 -0.007779 -0.059779 0.043156
3.06638 12.70595 6.49726 0.030469 0.095985 0.078847
2.73954 12.59538 13.62562 0.052945 0.023634 0.047703
6.92943 1.85395 11.87107 -0.109591 -0.099252 -0.041015
6.76987 6.91097 2.84427 -0.037687 0.018778 0.043860
11.91786 1.73616 11.71555 -0.029202 -0.014728 -0.012242
12.60619 12.82516 13.76158 0.035862 -0.069458 0.017920
1.22960 0.49716 5.14082 0.070835 -0.042023 -0.068083
3.24068 1.13190 10.62372 0.103487 -0.072294 -0.103202
3.70988 6.60566 7.72903 -0.018970 -0.100446 0.013611
3.77218 11.71196 7.73877 0.112864 -0.055068 0.225620
3.66068 11.94003 0.20945 0.058506 -0.024468 0.031614
7.96609 1.22315 10.61295 0.050669 -0.119089 -0.162568
6.09590 7.96201 4.05098 -0.035101 0.081170 0.046463
13.15802 1.19672 10.60817 0.103878 0.069379 -0.021902
13.38806 11.94827 0.30573 0.169193 0.013109 0.306672
-----------------------------------------------------------------------------------
total drift: -0.037473 0.049496 0.020397
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.7104860570 eV
energy without entropy= -1773.9369708671 energy(sigma->0) = -1773.78598099
d Force = 0.3633894E-02[-0.748E-03, 0.802E-02] d Energy = 0.3314361E-02 0.320E-03
d Force =-0.7781669E+00[-0.721E+00,-0.835E+00] d Ewald =-0.7781646E+00-0.224E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4697133E-01 (-0.5831662E+01)
number of electron 1151.9999814 magnetization
augmentation part 79.2884017 magnetization
free energy = -0.177366351810E+04 energy without entropy= -0.177388627229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1107775E+00 (-0.1224685E+00)
number of electron 1151.9999814 magnetization
augmentation part 79.2977826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
0.8289
free energy = -0.177377429559E+04 energy without entropy= -0.177399670696E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6927993E-02 (-0.2145963E-02)
number of electron 1151.9999814 magnetization
augmentation part 79.2909890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
1.0015 1.9053
free energy = -0.177376736760E+04 energy without entropy= -0.177398808210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4276754E-02 (-0.1821329E-02)
number of electron 1151.9999814 magnetization
augmentation part 79.2895984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
2.1154 0.9514 0.7444
free energy = -0.177376309085E+04 energy without entropy= -0.177397994925E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2981345E-03 (-0.6414327E-03)
number of electron 1151.9999814 magnetization
augmentation part 79.2894306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
2.2043 0.8540 0.6604 0.6604
free energy = -0.177376338898E+04 energy without entropy= -0.177397834853E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1274250E-03 (-0.9075981E-04)
number of electron 1151.9999814 magnetization
augmentation part 79.2891731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
2.2599 0.8571 0.8571 0.7061 0.7061
free energy = -0.177376326156E+04 energy without entropy= -0.177397791322E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.9581550E-04 (-0.3943722E-04)
number of electron 1151.9999814 magnetization
augmentation part 79.2891459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1451
2.3513 1.1635 1.1635 0.8700 0.8700 0.4525
free energy = -0.177376316574E+04 energy without entropy= -0.177397689879E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.8210119E-04 (-0.2205434E-04)
number of electron 1151.9999814 magnetization
augmentation part 79.2891660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
2.4484 1.2803 1.2803 0.8606 0.8606 0.6621 0.4459
free energy = -0.177376308364E+04 energy without entropy= -0.177397503301E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 9) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2797080E-04 (-0.1684542E-04)
number of electron 1151.9999814 magnetization
augmentation part 79.2895260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
2.5712 1.6132 0.9859 0.9859 1.1300 0.7672 0.4500 0.4361
free energy = -0.177376305567E+04 energy without entropy= -0.177397400545E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 10) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.4343899E-04 (-0.2952777E-05)
number of electron 1151.9999814 magnetization
augmentation part 79.2893390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
2.6281 1.9692 1.1278 1.1278 1.0053 0.8371 0.8371 0.4823 0.4215
free energy = -0.177376301223E+04 energy without entropy= -0.177397247902E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 11) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.4122680E-04 (-0.6517332E-05)
number of electron 1151.9999814 magnetization
augmentation part 79.2893108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
2.7895 2.1217 1.1279 1.1279 0.9495 0.9495 0.9644 0.7096 0.4483 0.4483
free energy = -0.177376297100E+04 energy without entropy= -0.177397054883E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 12) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.3887531E-04 (-0.5193291E-05)
number of electron 1151.9999814 magnetization
augmentation part 79.2893671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
3.9647 2.3893 1.6970 1.1271 1.1271 1.0288 0.7955 0.7955 0.6294 0.4741
0.4255
free energy = -0.177376293213E+04 energy without entropy= -0.177396833797E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 13) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2532300E-04 (-0.8864959E-05)
number of electron 1151.9999814 magnetization
augmentation part 79.2892928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
5.2286 2.5040 1.7645 1.1491 1.1491 1.0636 0.8462 0.8462 0.7625 0.4779
0.4399 0.4399
free energy = -0.177376290680E+04 energy without entropy= -0.177396589860E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 14) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3887108E-05 (-0.1314731E-04)
number of electron 1151.9999814 magnetization
augmentation part 79.2894371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
5.5374 2.5545 1.7247 1.1259 1.1259 1.1117 0.7957 0.7957 0.7651 0.4769
0.4205 0.3908 0.3908
free energy = -0.177376291069E+04 energy without entropy= -0.177396476646E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 15) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1319568E-06 (-0.1543184E-05)
number of electron 1151.9999814 magnetization
augmentation part 79.2894371 magnetization
free energy = -0.177376291082E+04 energy without entropy= -0.177396471744E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7397 2 -87.8068 3 -87.6535 4 -87.7135 5 -87.3363
6 -87.4473 7 -87.4590 8 -87.1634 9 -87.6368 10 -87.2783
11 -87.5688 12 -87.6329 13 -87.0944 14 -87.5874 15 -87.5547
16 -87.7419 17 -87.2265 18 -87.4124 19 -87.7226 20 -87.8048
21 -87.2185 22 -87.3770 23 -87.6856 24 -87.7608 25 -87.7150
26 -87.7021 27 -87.7123 28 -87.6776 29 -87.7857 30 -87.3200
31 -87.6112 32 -87.1500 33 -87.6528 34 -87.6220 35 -87.2644
36 -87.1900 37 -87.7106 38 -87.6387 39 -87.7674 40 -87.6757
41 -87.7320 42 -87.6998 43 -87.7938 44 -87.7250 45 -87.7547
46 -87.6625 47 -87.8380 48 -87.7528 49 -87.6658 50 -87.1152
51 -87.5852 52 -87.5714 53 -87.7382 54 -87.3889 55 -87.5514
56 -87.1881 57 -87.6328 58 -87.5661 59 -87.5263 60 -87.5799
61 -87.6326 62 -87.6566 63 -87.6965 64 -87.6311 65 -87.1080
66 -87.6796 67 -87.6414 68 -87.6493 69 -87.6751 70 -87.3014
71 -87.8717 72 -87.8070 73 -73.5697 74 -73.6313 75 -73.5405
76 -73.5167 77 -73.5611 78 -73.5481 79 -73.4866 80 -73.5683
81 -73.4751 82 -73.4640 83 -73.4723 84 -73.2932 85 -73.5480
86 -73.7123 87 -73.5019 88 -73.3882 89 -73.5070 90 -73.6135
91 -73.4921 92 -73.5113 93 -73.3486 94 -73.3310 95 -73.5121
96 -73.2924 97 -73.5208 98 -73.6154 99 -73.4931 100 -73.5400
101 -73.5153 102 -73.4113 103 -73.5291 104 -73.4781 105 -73.7919
106 -73.5862 107 -73.7102 108 -73.5221 109 -73.4141 110 -73.4900
111 -73.4681 112 -73.6512 113 -73.7541 114 -73.7150 115 -73.4597
116 -73.6040 117 -73.5685 118 -73.6243 119 -73.5792 120 -73.5102
121 -73.5796 122 -73.5714 123 -73.7038 124 -73.7677 125 -73.6285
126 -73.4375 127 -73.4351 128 -73.3260 129 -73.4796 130 -73.6995
131 -73.6139 132 -73.4235 133 -73.4640 134 -73.4877 135 -73.4591
136 -73.6895 137 -73.4615 138 -73.5764 139 -73.5170 140 -73.6112
141 -73.5797 142 -73.5697 143 -73.5876 144 -73.5401 145 -73.5283
146 -73.4764 147 -73.6295 148 -73.7055 149 -73.6150 150 -73.5586
151 -73.6560 152 -73.5811 153 -73.5646 154 -73.6203 155 -73.6206
156 -73.6823 157 -73.4812 158 -73.7132 159 -73.7405 160 -73.5926
161 -73.5100 162 -73.5801 163 -73.3205 164 -73.5132 165 -73.4531
166 -73.5080 167 -73.4564 168 -73.4023 169 -73.5660 170 -73.6892
171 -73.5995 172 -73.5221 173 -73.4054 174 -73.4081 175 -73.5342
176 -73.5994 177 -73.4781 178 -73.4390 179 -73.4762 180 -73.5374
181 -73.5594 182 -73.4328 183 -73.5418 184 -73.5474 185 -73.5743
186 -73.5770 187 -73.6048 188 -73.4700 189 -73.4680 190 -73.5528
191 -73.5172 192 -73.5321 193 -73.3828 194 -73.5700 195 -73.4219
196 -73.2924 197 -73.5568 198 -73.5810 199 -73.5274 200 -73.5762
201 -73.5459 202 -73.5847 203 -73.5973 204 -73.6404 205 -73.6794
206 -73.8031 207 -73.4837 208 -50.8787 209 -50.9634 210 -50.9067
211 -50.9508 212 -50.9757 213 -50.9127 214 -50.8069 215 -51.0249
216 -50.7436 217 -35.0318 218 -35.1731 219 -35.0185 220 -35.1820
221 -35.2026 222 -35.1348 223 -34.9494 224 -35.1453 225 -34.9795
226 -35.0218 227 -35.1020 228 -34.9875 229 -35.1093 230 -35.0601
231 -35.0402 232 -34.9722 233 -35.1408 234 -35.0203
E-fermi : 0.2784 XC(G=0): -8.4376 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2224 2.00000
2 -19.0657 2.00000
3 -19.0500 2.00000
4 -19.0205 2.00000
5 -18.9930 2.00000
6 -18.9755 2.00000
7 -18.9398 2.00000
8 -18.8943 2.00000
9 -18.8760 2.00000
10 -18.8602 2.00000
11 -18.8464 2.00000
12 -18.8420 2.00000
13 -18.8120 2.00000
14 -18.7972 2.00000
15 -18.7720 2.00000
16 -18.7376 2.00000
17 -18.7178 2.00000
18 -18.7069 2.00000
19 -18.6943 2.00000
20 -18.6703 2.00000
21 -18.6620 2.00000
22 -18.6438 2.00000
23 -18.6168 2.00000
24 -18.5835 2.00000
25 -18.5725 2.00000
26 -18.5633 2.00000
27 -18.5166 2.00000
28 -18.4735 2.00000
29 -18.4372 2.00000
30 -18.4259 2.00000
31 -18.3991 2.00000
32 -18.3604 2.00000
33 -18.3482 2.00000
34 -18.3243 2.00000
35 -18.3037 2.00000
36 -18.2607 2.00000
37 -18.2391 2.00000
38 -18.2204 2.00000
39 -18.1970 2.00000
40 -18.1272 2.00000
41 -18.1156 2.00000
42 -18.1062 2.00000
43 -18.0479 2.00000
44 -18.0146 2.00000
45 -17.9890 2.00000
46 -17.9671 2.00000
47 -17.9331 2.00000
48 -17.8999 2.00000
49 -17.8860 2.00000
50 -17.8759 2.00000
51 -17.8415 2.00000
52 -17.8359 2.00000
53 -17.7934 2.00000
54 -17.7744 2.00000
55 -17.7718 2.00000
56 -17.7532 2.00000
57 -17.7483 2.00000
58 -17.7327 2.00000
59 -17.7138 2.00000
60 -17.6971 2.00000
61 -17.6888 2.00000
62 -17.6529 2.00000
63 -17.6357 2.00000
64 -17.6248 2.00000
65 -17.5968 2.00000
66 -17.5918 2.00000
67 -17.5399 2.00000
68 -17.4842 2.00000
69 -17.4673 2.00000
70 -17.4427 2.00000
71 -17.4305 2.00000
72 -17.4098 2.00000
73 -17.3908 2.00000
74 -17.3767 2.00000
75 -17.3645 2.00000
76 -17.3517 2.00000
77 -17.3463 2.00000
78 -17.3417 2.00000
79 -17.3281 2.00000
80 -17.3171 2.00000
81 -17.3141 2.00000
82 -17.3002 2.00000
83 -17.2976 2.00000
84 -17.2912 2.00000
85 -17.2836 2.00000
86 -17.2809 2.00000
87 -17.2720 2.00000
88 -17.2686 2.00000
89 -17.2609 2.00000
90 -17.2562 2.00000
91 -17.2533 2.00000
92 -17.2463 2.00000
93 -17.2425 2.00000
94 -17.2363 2.00000
95 -17.2317 2.00000
96 -17.2258 2.00000
97 -17.2198 2.00000
98 -17.2179 2.00000
99 -17.2116 2.00000
100 -17.2050 2.00000
101 -17.2024 2.00000
102 -17.1999 2.00000
103 -17.1953 2.00000
104 -17.1892 2.00000
105 -17.1877 2.00000
106 -17.1782 2.00000
107 -17.1754 2.00000
108 -17.1682 2.00000
109 -17.1653 2.00000
110 -17.1616 2.00000
111 -17.1575 2.00000
112 -17.1519 2.00000
113 -17.1495 2.00000
114 -17.1461 2.00000
115 -17.1385 2.00000
116 -17.1365 2.00000
117 -17.1304 2.00000
118 -17.1259 2.00000
119 -17.1159 2.00000
120 -17.1074 2.00000
121 -17.1043 2.00000
122 -17.1000 2.00000
123 -17.0970 2.00000
124 -17.0940 2.00000
125 -17.0860 2.00000
126 -17.0827 2.00000
127 -17.0753 2.00000
128 -17.0739 2.00000
129 -17.0696 2.00000
130 -17.0451 2.00000
131 -17.0380 2.00000
132 -17.0356 2.00000
133 -16.9830 2.00000
134 -16.9542 2.00000
135 -16.9159 2.00000
136 -10.4935 2.00000
137 -10.4913 2.00000
138 -10.4339 2.00000
139 -10.4271 2.00000
140 -10.3650 2.00000
141 -10.3160 2.00000
142 -10.2909 2.00000
143 -10.2743 2.00000
144 -10.2629 2.00000
145 -9.1953 2.00000
146 -8.7515 2.00000
147 -8.7233 2.00000
148 -8.6910 2.00000
149 -8.6424 2.00000
150 -8.5794 2.00000
151 -8.5294 2.00000
152 -8.4092 2.00000
153 -8.3791 2.00000
154 -8.3366 2.00000
155 -8.3320 2.00000
156 -8.2936 2.00000
157 -8.2833 2.00000
158 -8.2198 2.00000
159 -8.1792 2.00000
160 -8.1565 2.00000
161 -8.1324 2.00000
162 -8.0950 2.00000
163 -8.0532 2.00000
164 -7.9587 2.00000
165 -7.9203 2.00000
166 -7.8632 2.00000
167 -7.8542 2.00000
168 -7.8472 2.00000
169 -7.8195 2.00000
170 -7.7302 2.00000
171 -7.7011 2.00000
172 -7.6563 2.00000
173 -7.5845 2.00000
174 -7.5376 2.00000
175 -7.4665 2.00000
176 -7.2747 2.00000
177 -7.2364 2.00000
178 -7.2154 2.00000
179 -7.1845 2.00000
180 -7.1316 2.00000
181 -7.1018 2.00000
182 -7.0801 2.00000
183 -7.0362 2.00000
184 -6.9454 2.00000
185 -6.9224 2.00000
186 -6.6794 2.00000
187 -6.6039 2.00000
188 -6.5981 2.00000
189 -6.5442 2.00000
190 -6.4921 2.00000
191 -6.4661 2.00000
192 -6.4578 2.00000
193 -6.4363 2.00000
194 -6.4140 2.00000
195 -6.3968 2.00000
196 -6.3647 2.00000
197 -6.2794 2.00000
198 -6.2537 2.00000
199 -6.2415 2.00000
200 -6.2041 2.00000
201 -6.1665 2.00000
202 -6.0939 2.00000
203 -6.0746 2.00000
204 -6.0561 2.00000
205 -6.0392 2.00000
206 -6.0196 2.00000
207 -5.9672 2.00000
208 -5.9345 2.00000
209 -5.9162 2.00000
210 -5.8827 2.00000
211 -5.7970 2.00000
212 -5.7572 2.00000
213 -5.7078 2.00000
214 -5.7034 2.00000
215 -5.6711 2.00000
216 -5.6013 2.00000
217 -5.4876 2.00000
218 -5.4626 2.00000
219 -5.4324 2.00000
220 -5.3931 2.00000
221 -5.3763 2.00000
222 -5.3566 2.00000
223 -5.3522 2.00000
224 -5.3430 2.00000
225 -5.3258 2.00000
226 -5.3054 2.00000
227 -5.2953 2.00000
228 -5.2813 2.00000
229 -5.2694 2.00000
230 -5.2521 2.00000
231 -5.2392 2.00000
232 -5.2261 2.00000
233 -5.2205 2.00000
234 -5.2142 2.00000
235 -5.2039 2.00000
236 -5.1988 2.00000
237 -5.1931 2.00000
238 -5.1837 2.00000
239 -5.1658 2.00000
240 -5.1526 2.00000
241 -5.1402 2.00000
242 -5.1327 2.00000
243 -5.1274 2.00000
244 -5.1209 2.00000
245 -5.1106 2.00000
246 -5.1024 2.00000
247 -5.0938 2.00000
248 -5.0877 2.00000
249 -5.0835 2.00000
250 -5.0676 2.00000
251 -5.0597 2.00000
252 -5.0542 2.00000
253 -5.0455 2.00000
254 -5.0401 2.00000
255 -5.0301 2.00000
256 -5.0222 2.00000
257 -5.0103 2.00000
258 -4.9988 2.00000
259 -4.9852 2.00000
260 -4.9834 2.00000
261 -4.9820 2.00000
262 -4.9671 2.00000
263 -4.9604 2.00000
264 -4.9530 2.00000
265 -4.9410 2.00000
266 -4.9321 2.00000
267 -4.9159 2.00000
268 -4.9015 2.00000
269 -4.8998 2.00000
270 -4.8848 2.00000
271 -4.8834 2.00000
272 -4.8738 2.00000
273 -4.8576 2.00000
274 -4.8452 2.00000
275 -4.8327 2.00000
276 -4.8055 2.00000
277 -4.7894 2.00000
278 -4.7620 2.00000
279 -4.7401 2.00000
280 -3.7607 2.00000
281 -3.6851 2.00000
282 -3.6209 2.00000
283 -3.6091 2.00000
284 -3.5767 2.00000
285 -3.5326 2.00000
286 -3.5087 2.00000
287 -3.4874 2.00000
288 -3.4510 2.00000
289 -3.4276 2.00000
290 -3.3835 2.00000
291 -3.3691 2.00000
292 -3.3353 2.00000
293 -3.3266 2.00000
294 -3.3090 2.00000
295 -3.2646 2.00000
296 -3.2637 2.00000
297 -3.2103 2.00000
298 -3.0501 2.00000
299 -3.0424 2.00000
300 -3.0297 2.00000
301 -3.0102 2.00000
302 -2.9922 2.00000
303 -2.9813 2.00000
304 -2.9725 2.00000
305 -2.9403 2.00000
306 -2.9365 2.00000
307 -2.9271 2.00000
308 -2.9171 2.00000
309 -2.9081 2.00000
310 -2.8988 2.00000
311 -2.8959 2.00000
312 -2.8854 2.00000
313 -2.8749 2.00000
314 -2.8651 2.00000
315 -2.8476 2.00000
316 -2.8384 2.00000
317 -2.8151 2.00000
318 -2.8116 2.00000
319 -2.7906 2.00000
320 -2.7854 2.00000
321 -2.7591 2.00000
322 -2.7415 2.00000
323 -2.7332 2.00000
324 -2.7292 2.00000
325 -2.7031 2.00000
326 -2.6933 2.00000
327 -2.6828 2.00000
328 -2.6605 2.00000
329 -2.6500 2.00000
330 -2.6293 2.00000
331 -2.6227 2.00000
332 -2.6059 2.00000
333 -2.5971 2.00000
334 -2.5873 2.00000
335 -2.5735 2.00000
336 -2.5616 2.00000
337 -2.5475 2.00000
338 -2.5399 2.00000
339 -2.5144 2.00000
340 -2.5065 2.00000
341 -2.5039 2.00000
342 -2.4929 2.00000
343 -2.4857 2.00000
344 -2.4691 2.00000
345 -2.4588 2.00000
346 -2.4519 2.00000
347 -2.4372 2.00000
348 -2.4337 2.00000
349 -2.4219 2.00000
350 -2.4041 2.00000
351 -2.3921 2.00000
352 -2.3838 2.00000
353 -2.3790 2.00000
354 -2.3691 2.00000
355 -2.3565 2.00000
356 -2.3440 2.00000
357 -2.3323 2.00000
358 -2.3272 2.00000
359 -2.3183 2.00000
360 -2.3057 2.00000
361 -2.2964 2.00000
362 -2.2871 2.00000
363 -2.2651 2.00000
364 -2.2549 2.00000
365 -2.2427 2.00000
366 -2.2289 2.00000
367 -2.2134 2.00000
368 -2.1943 2.00000
369 -2.1763 2.00000
370 -2.1606 2.00000
371 -2.1500 2.00000
372 -2.1353 2.00000
373 -2.1316 2.00000
374 -2.1158 2.00000
375 -2.1094 2.00000
376 -2.0992 2.00000
377 -2.0940 2.00000
378 -2.0836 2.00000
379 -2.0783 2.00000
380 -2.0637 2.00000
381 -2.0506 2.00000
382 -2.0463 2.00000
383 -2.0343 2.00000
384 -2.0293 2.00000
385 -2.0118 2.00000
386 -2.0058 2.00000
387 -1.9972 2.00000
388 -1.9857 2.00000
389 -1.9790 2.00000
390 -1.9739 2.00000
391 -1.9509 2.00000
392 -1.9425 2.00000
393 -1.9396 2.00000
394 -1.9220 2.00000
395 -1.9139 2.00000
396 -1.8995 2.00000
397 -1.8898 2.00000
398 -1.8790 2.00000
399 -1.8585 2.00000
400 -1.8543 2.00000
401 -1.8526 2.00000
402 -1.8507 2.00000
403 -1.8336 2.00000
404 -1.8296 2.00000
405 -1.8215 2.00000
406 -1.8124 2.00000
407 -1.8083 2.00000
408 -1.7984 2.00000
409 -1.7812 2.00000
410 -1.7676 2.00000
411 -1.7670 2.00000
412 -1.7617 2.00000
413 -1.7512 2.00000
414 -1.7366 2.00000
415 -1.7294 2.00000
416 -1.7078 2.00000
417 -1.7011 2.00000
418 -1.6882 2.00000
419 -1.6802 2.00000
420 -1.6760 2.00000
421 -1.6681 2.00000
422 -1.6597 2.00000
423 -1.6482 2.00000
424 -1.6343 2.00000
425 -1.6309 2.00000
426 -1.6199 2.00000
427 -1.6078 2.00000
428 -1.6025 2.00000
429 -1.5987 2.00000
430 -1.5861 2.00000
431 -1.5740 2.00000
432 -1.5656 2.00000
433 -1.5620 2.00000
434 -1.5537 2.00000
435 -1.5501 2.00000
436 -1.5294 2.00000
437 -1.5190 2.00000
438 -1.5042 2.00000
439 -1.4967 2.00000
440 -1.4750 2.00000
441 -1.4640 2.00000
442 -1.4581 2.00000
443 -1.4522 2.00000
444 -1.4250 2.00000
445 -1.4124 2.00000
446 -1.4065 2.00000
447 -1.3991 2.00000
448 -1.3754 2.00000
449 -1.3683 2.00000
450 -1.3631 2.00000
451 -1.3600 2.00000
452 -1.3522 2.00000
453 -1.3392 2.00000
454 -1.3241 2.00000
455 -1.3181 2.00000
456 -1.3164 2.00000
457 -1.2911 2.00000
458 -1.2880 2.00000
459 -1.2827 2.00000
460 -1.2581 2.00000
461 -1.2564 2.00000
462 -1.2436 2.00000
463 -1.2217 2.00000
464 -1.2172 2.00000
465 -1.2135 2.00000
466 -1.2033 2.00000
467 -1.1971 2.00000
468 -1.1790 2.00000
469 -1.1721 2.00000
470 -1.1504 2.00000
471 -1.1395 2.00000
472 -1.1239 2.00000
473 -1.1184 2.00000
474 -1.1007 2.00000
475 -1.0875 2.00000
476 -1.0806 2.00000
477 -1.0699 2.00000
478 -1.0572 2.00000
479 -1.0401 2.00000
480 -1.0196 2.00000
481 -0.9989 2.00000
482 -0.9961 2.00000
483 -0.9714 2.00000
484 -0.9682 2.00000
485 -0.9579 2.00000
486 -0.9421 2.00000
487 -0.9247 2.00000
488 -0.9092 2.00000
489 -0.9063 2.00000
490 -0.9008 2.00000
491 -0.8848 2.00000
492 -0.8835 2.00000
493 -0.8694 2.00000
494 -0.8626 2.00000
495 -0.8525 2.00000
496 -0.8346 2.00000
497 -0.8281 2.00000
498 -0.8198 2.00000
499 -0.8122 2.00000
500 -0.8007 2.00000
501 -0.7875 2.00000
502 -0.7846 2.00000
503 -0.7741 2.00000
504 -0.7563 2.00000
505 -0.7409 2.00000
506 -0.7366 2.00000
507 -0.7309 2.00000
508 -0.7245 2.00000
509 -0.7082 2.00000
510 -0.7030 2.00000
511 -0.6911 2.00000
512 -0.6858 2.00000
513 -0.6757 2.00000
514 -0.6705 2.00000
515 -0.6562 2.00000
516 -0.6538 2.00000
517 -0.6376 2.00000
518 -0.6299 2.00000
519 -0.6148 2.00000
520 -0.6095 2.00000
521 -0.5975 2.00000
522 -0.5724 2.00000
523 -0.5718 2.00000
524 -0.5635 2.00000
525 -0.5411 2.00000
526 -0.5396 2.00000
527 -0.5264 2.00000
528 -0.5224 2.00000
529 -0.5166 2.00000
530 -0.5035 2.00000
531 -0.4837 2.00000
532 -0.4779 2.00000
533 -0.4643 2.00000
534 -0.4549 2.00000
535 -0.4382 2.00000
536 -0.4304 2.00001
537 -0.4160 2.00001
538 -0.4034 2.00002
539 -0.3964 2.00002
540 -0.3850 2.00003
541 -0.3759 2.00004
542 -0.3612 2.00006
543 -0.3481 2.00009
544 -0.3392 2.00011
545 -0.3213 2.00019
546 -0.3167 2.00021
547 -0.3094 2.00026
548 -0.2963 2.00037
549 -0.2899 2.00044
550 -0.2825 2.00053
551 -0.2684 2.00077
552 -0.2592 2.00096
553 -0.2405 2.00151
554 -0.2333 2.00178
555 -0.2257 2.00211
556 -0.1966 2.00398
557 -0.1903 2.00453
558 -0.1848 2.00506
559 -0.1497 2.00990
560 -0.1383 2.01209
561 -0.1099 2.01924
562 -0.0833 2.02824
563 -0.0808 2.02918
564 -0.0734 2.03214
565 -0.0428 2.04560
566 -0.0392 2.04724
567 -0.0219 2.05516
568 0.0035 2.06533
569 0.0155 2.06874
570 0.0636 2.06237
571 0.0806 2.04786
572 0.0910 2.03459
573 0.1250 1.96221
574 0.1404 1.91257
575 0.1666 1.80149
576 0.1779 1.74296
577 5.6960 0.00000
578 6.6940 0.00000
579 6.7166 0.00000
580 6.7344 0.00000
581 6.7712 0.00000
582 6.8335 0.00000
583 6.8874 0.00000
584 7.3458 0.00000
585 7.4138 0.00000
586 7.4335 0.00000
587 7.4656 0.00000
588 7.4753 0.00000
589 7.5061 0.00000
590 7.5164 0.00000
591 7.5235 0.00000
592 7.5447 0.00000
593 7.5677 0.00000
594 7.5957 0.00000
595 7.6603 0.00000
596 7.8671 0.00000
597 7.9247 0.00000
598 7.9752 0.00000
599 7.9902 0.00000
600 8.0311 0.00000
601 8.0666 0.00000
602 8.0864 0.00000
603 8.1143 0.00000
604 8.1443 0.00000
605 8.1570 0.00000
606 8.1931 0.00000
607 8.2280 0.00000
608 8.2433 0.00000
609 8.2677 0.00000
610 8.3162 0.00000
611 8.3302 0.00000
612 8.3569 0.00000
613 8.3735 0.00000
614 8.4146 0.00000
615 8.4495 0.00000
616 8.4585 0.00000
617 8.5011 0.00000
618 8.5108 0.00000
619 8.5297 0.00000
620 8.5788 0.00000
621 8.5879 0.00000
622 8.6156 0.00000
623 8.6298 0.00000
624 8.6417 0.00000
625 8.6791 0.00000
626 8.7035 0.00000
627 8.7263 0.00000
628 8.7538 0.00000
629 8.7702 0.00000
630 8.7952 0.00000
631 8.7959 0.00000
632 8.8142 0.00000
633 8.8491 0.00000
634 8.8729 0.00000
635 8.8871 0.00000
636 8.9020 0.00000
637 8.9197 0.00000
638 8.9509 0.00000
639 8.9702 0.00000
640 8.9864 0.00000
641 8.9960 0.00000
642 9.0135 0.00000
643 9.0520 0.00000
644 9.0712 0.00000
645 9.0786 0.00000
646 9.0857 0.00000
647 9.0980 0.00000
648 9.1307 0.00000
649 9.1431 0.00000
650 9.1652 0.00000
651 9.1740 0.00000
652 9.1981 0.00000
653 9.2075 0.00000
654 9.2290 0.00000
655 9.2440 0.00000
656 9.2456 0.00000
657 9.2698 0.00000
658 9.2861 0.00000
659 9.2977 0.00000
660 9.3067 0.00000
661 9.3294 0.00000
662 9.3439 0.00000
663 9.3528 0.00000
664 9.3637 0.00000
665 9.3717 0.00000
666 9.3912 0.00000
667 9.4159 0.00000
668 9.4259 0.00000
669 9.4432 0.00000
670 9.4628 0.00000
671 9.4820 0.00000
672 9.4858 0.00000
673 9.5097 0.00000
674 9.5126 0.00000
675 9.5237 0.00000
676 9.5386 0.00000
677 9.5549 0.00000
678 9.5701 0.00000
679 9.5758 0.00000
680 9.6048 0.00000
681 9.6138 0.00000
682 9.6155 0.00000
683 9.6373 0.00000
684 9.6509 0.00000
685 9.6619 0.00000
686 9.6674 0.00000
687 9.6826 0.00000
688 9.7040 0.00000
689 9.7142 0.00000
690 9.7254 0.00000
691 9.7488 0.00000
692 9.7578 0.00000
693 9.7654 0.00000
694 9.7701 0.00000
695 9.7983 0.00000
696 9.8108 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.902 26.376 -0.000 -0.002 -0.001 -0.000 -0.004 -0.001
26.376 36.809 -0.000 -0.003 -0.001 -0.000 -0.005 -0.002
-0.000 -0.000 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.235 0.000 -0.000 7.897
-0.000 -0.000 7.898 -0.001 0.000 14.735 -0.001 0.001
-0.004 -0.005 -0.001 7.898 -0.000 -0.001 14.735 -0.000
-0.001 -0.002 0.000 -0.000 7.897 0.001 -0.000 14.734
total augmentation occupancy for first ion, spin component: 1
13.215 -6.993 0.180 0.190 0.151 -0.071 -0.076 -0.060
-6.993 3.830 -0.114 -0.109 -0.096 0.042 0.042 0.036
0.180 -0.114 6.028 0.046 -0.229 -1.984 -0.013 0.088
0.190 -0.109 0.046 6.454 -0.139 -0.013 -2.157 0.049
0.151 -0.096 -0.229 -0.139 5.749 0.088 0.049 -1.878
-0.071 0.042 -1.984 -0.013 0.088 0.673 0.005 -0.034
-0.076 0.042 -0.013 -2.157 0.049 0.005 0.740 -0.018
-0.060 0.036 0.088 0.049 -1.878 -0.034 -0.018 0.633
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13822.09184-13513.88684-11146.74073 171.71211 366.12491 155.47239
Hartree 9379.82447 9487.56351 10055.10114 73.44147 179.40261 65.21949
E(xc) -5307.53249 -5306.89810 -5304.23183 0.15211 0.32443 0.14583
Local -12381.10007-12752.97340-15486.09711 -238.13018 -523.31517 -207.78405
n-local -1147.64253 -1149.16795 -1061.82748 3.70659 3.79871 1.62897
augment 587.79563 586.55278 567.33662 -0.77687 -1.64231 -0.91040
Kinetic 21243.12142 21197.38587 20843.66479 -12.31943 -38.22974 -19.31156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9794119 -22.7781276 -104.1486067 -2.2142011 -13.5365624 -5.5393320
in kB -9.5202965 -11.4257770 -52.2421674 -1.1106693 -6.7900991 -2.7785941
external PRESSURE = -24.3960803 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.129E+01 -.121E+02 0.117E+02 0.159E+01 0.123E+02 -.108E+02 -.231E+00 -.268E+00 -.872E+00 -.196E-02 0.209E-02 0.247E-02
0.620E+01 -.760E+01 -.128E+01 -.723E+01 0.889E+01 0.206E+01 0.100E+01 -.128E+01 -.682E+00 -.401E-03 0.319E-03 -.958E-03
0.459E+01 -.335E+00 0.212E+01 -.451E+01 0.498E+00 -.209E+01 -.857E-01 -.183E+00 -.690E-01 -.240E-02 0.669E-03 0.231E-03
0.167E+02 -.191E+01 -.125E+02 -.166E+02 0.197E+01 0.119E+02 -.746E-02 -.202E-01 0.642E+00 -.793E-03 0.135E-02 -.977E-03
0.464E+02 -.395E+01 0.407E+02 -.477E+02 0.224E+01 -.429E+02 0.124E+01 0.168E+01 0.222E+01 -.106E-02 -.297E-03 -.244E-02
0.772E+01 -.524E+02 0.411E+02 -.100E+02 0.542E+02 -.443E+02 0.230E+01 -.163E+01 0.330E+01 -.260E-03 0.133E-02 0.159E-02
-.656E+00 0.119E+02 0.938E+01 0.111E+01 -.107E+02 -.833E+01 -.516E+00 -.131E+01 -.107E+01 -.315E-03 -.448E-03 -.838E-03
-.661E+01 0.550E+02 -.226E+02 0.514E+01 -.586E+02 0.232E+02 0.140E+01 0.373E+01 -.576E+00 0.209E-03 0.853E-03 0.987E-03
0.118E+01 0.599E+01 0.284E+01 -.157E+01 -.580E+01 -.277E+01 0.394E+00 -.250E+00 -.296E-01 -.171E-02 -.643E-03 0.308E-02
0.559E+02 0.138E+02 -.530E+02 -.571E+02 -.113E+02 0.549E+02 0.121E+01 -.248E+01 -.189E+01 -.316E-03 0.212E-03 -.189E-02
0.114E+02 0.455E+01 0.565E+01 -.105E+02 -.374E+01 -.545E+01 -.790E+00 -.670E+00 -.230E+00 -.129E-02 -.142E-02 0.165E-02
0.917E+01 -.110E+02 -.366E+01 -.982E+01 0.919E+01 0.299E+01 0.723E+00 0.184E+01 0.745E+00 -.257E-02 -.740E-03 -.332E-04
-.657E+02 0.172E+00 0.228E+02 0.690E+02 -.120E+00 -.230E+02 -.326E+01 -.199E+00 0.225E+00 0.998E-05 0.776E-03 -.298E-02
0.905E+01 0.145E+02 -.717E-01 -.882E+01 -.147E+02 -.159E+00 -.230E+00 0.158E+00 0.141E+00 -.912E-03 -.672E-03 0.195E-02
-.693E+01 0.651E+01 -.166E+01 0.691E+01 -.633E+01 0.945E+00 0.144E+00 0.309E-02 0.604E+00 -.239E-04 0.711E-03 -.161E-02
0.131E+02 -.672E+01 -.350E+01 -.133E+02 0.548E+01 0.342E+01 0.878E-01 0.136E+01 0.157E+00 0.424E-03 -.273E-03 -.114E-03
-.525E+02 0.815E+01 0.250E+02 0.559E+02 -.745E+01 -.263E+02 -.352E+01 -.721E+00 0.154E+01 -.124E-02 -.159E-02 0.342E-02
0.419E+02 0.120E+00 -.413E+02 -.441E+02 0.223E+01 0.441E+02 0.218E+01 -.240E+01 -.282E+01 -.672E-03 -.702E-03 -.432E-03
-.523E+01 0.466E+00 -.848E+01 0.447E+01 -.402E+00 0.729E+01 0.788E+00 0.215E-01 0.117E+01 -.159E-02 0.588E-03 0.179E-02
0.237E+02 0.481E+00 -.450E+01 -.223E+02 -.125E+01 0.334E+01 -.139E+01 0.805E+00 0.106E+01 -.156E-02 -.502E-03 0.630E-03
-.498E+02 0.638E+01 0.267E+02 0.540E+02 -.526E+01 -.272E+02 -.415E+01 -.115E+01 0.543E+00 -.790E-03 0.113E-04 -.238E-02
0.488E+02 0.226E+01 -.420E+02 -.505E+02 0.315E+00 0.441E+02 0.181E+01 -.269E+01 -.211E+01 -.114E-03 -.976E-03 0.326E-03
-.122E+01 -.978E+01 0.811E+00 0.551E+00 0.987E+01 -.170E+01 0.580E+00 -.152E+00 0.885E+00 -.597E-03 -.493E-03 -.197E-02
0.802E+01 -.468E+01 -.248E+01 -.760E+01 0.347E+01 0.284E+01 -.462E+00 0.121E+01 -.598E+00 -.166E-03 -.389E-03 -.742E-03
0.937E+01 -.144E+02 0.143E+02 -.840E+01 0.141E+02 -.137E+02 -.875E+00 0.316E+00 -.554E+00 0.144E-02 0.200E-02 0.129E-02
-.121E+02 -.206E+00 0.304E+01 0.113E+02 0.635E+00 -.210E+01 0.948E+00 -.414E+00 -.991E+00 0.125E-02 0.491E-03 -.266E-02
0.453E+01 0.142E+01 0.871E+01 -.481E+01 -.172E+01 -.878E+01 0.320E+00 0.338E+00 0.244E+00 0.135E-02 0.261E-03 0.892E-03
0.355E+01 0.438E+01 0.451E+01 -.299E+01 -.398E+01 -.471E+01 -.571E+00 -.445E+00 0.220E+00 0.270E-02 -.202E-03 -.234E-02
0.134E+02 -.922E+01 -.955E+01 -.122E+02 0.984E+01 0.937E+01 -.116E+01 -.590E+00 0.204E+00 0.506E-03 0.217E-03 -.182E-02
0.126E+01 -.497E+02 0.537E+02 -.392E+01 0.512E+02 -.559E+02 0.273E+01 -.150E+01 0.214E+01 0.211E-02 0.160E-02 0.240E-02
0.122E+02 0.109E+02 -.200E+01 -.118E+02 -.107E+02 0.312E+01 -.529E+00 -.749E-01 -.103E+01 0.445E-04 0.796E-03 -.859E-03
0.733E+00 0.592E+02 -.298E+02 -.169E+01 -.634E+02 0.300E+02 0.876E+00 0.415E+01 -.146E+00 0.591E-03 0.817E-03 0.160E-02
-.406E+01 0.120E+01 -.160E+01 0.356E+01 -.122E+01 0.101E+01 0.589E+00 0.114E-01 0.610E+00 0.910E-03 -.167E-02 0.136E-02
0.831E+01 0.938E+01 -.427E+01 -.692E+01 -.873E+01 0.306E+01 -.143E+01 -.677E+00 0.119E+01 0.270E-03 -.111E-02 -.220E-02
-.200E+02 0.107E+02 -.354E+02 0.224E+02 -.125E+02 0.386E+02 -.245E+01 0.189E+01 -.324E+01 -.555E-03 -.632E-03 0.981E-03
0.491E+02 -.106E+02 0.253E+02 -.531E+02 0.866E+01 -.265E+02 0.389E+01 0.203E+01 0.126E+01 0.193E-02 -.139E-03 -.432E-03
-.511E+01 0.649E+01 -.168E+01 0.379E+01 -.713E+01 0.130E+01 0.129E+01 0.621E+00 0.465E+00 -.125E-03 0.482E-03 -.886E-03
-.916E+01 0.155E+02 -.880E+01 0.876E+01 -.158E+02 0.848E+01 0.449E+00 0.212E+00 0.228E+00 0.145E-02 -.993E-03 0.252E-02
0.150E+02 0.109E+01 -.171E+01 -.145E+02 -.107E+01 0.203E+01 -.403E+00 0.556E-01 -.411E+00 0.651E-03 0.714E-04 -.144E-02
0.207E+01 0.464E+01 -.187E+01 -.192E+01 -.509E+01 0.191E+01 -.184E+00 0.442E+00 -.695E-01 0.347E-03 -.182E-03 -.322E-03
0.716E+01 -.574E+01 -.393E+01 -.713E+01 0.426E+01 0.372E+01 -.868E-01 0.149E+01 0.255E+00 0.835E-03 -.645E-03 0.120E-02
-.473E+01 0.340E+01 0.111E+02 0.450E+01 -.369E+01 -.106E+02 0.168E+00 0.249E+00 -.560E+00 0.836E-03 0.311E-03 -.886E-04
-.810E+00 0.411E+01 0.641E+01 -.343E+00 -.299E+01 -.617E+01 0.106E+01 -.115E+01 -.248E+00 0.488E-03 0.415E-03 0.164E-02
0.927E+01 0.676E+01 -.822E+01 -.787E+01 -.638E+01 0.743E+01 -.144E+01 -.332E+00 0.740E+00 0.171E-02 0.777E-03 0.700E-03
0.955E+01 0.225E+01 0.366E+00 -.887E+01 -.204E+01 -.725E+00 -.647E+00 -.204E+00 0.404E+00 0.571E-03 -.735E-03 -.108E-02
-.193E+01 0.579E+01 0.129E+01 0.258E+01 -.611E+01 -.121E+01 -.575E+00 0.322E+00 -.335E-01 0.814E-03 -.720E-03 0.198E-03
0.317E+01 -.146E+02 -.280E+01 -.316E+01 0.143E+02 0.273E+01 -.261E-01 0.853E-01 0.137E-01 0.631E-03 -.795E-03 -.159E-02
-.450E+01 -.983E+01 0.216E+01 0.472E+01 0.966E+01 -.108E+01 -.110E+00 0.230E+00 -.116E+01 0.428E-03 -.539E-03 -.208E-03
-.369E+01 -.125E+02 0.973E+01 0.445E+01 0.128E+02 -.934E+01 -.772E+00 -.306E+00 -.356E+00 0.891E-04 0.354E-02 0.316E-02
-.640E+02 0.207E+01 -.258E+02 0.675E+02 -.290E+01 0.270E+02 -.353E+01 0.755E+00 -.122E+01 -.108E-02 -.143E-03 -.370E-02
-.551E+01 -.228E+01 0.914E+01 0.578E+01 0.226E+01 -.896E+01 -.364E+00 -.520E-01 -.143E+00 0.963E-03 -.562E-03 -.261E-04
-.118E+02 0.387E+00 0.712E+00 0.119E+02 -.123E+01 -.507E+00 -.129E+00 0.792E+00 -.180E+00 -.132E-02 -.364E-03 -.237E-02
-.565E+01 -.630E+01 -.117E+02 0.701E+01 0.638E+01 0.111E+02 -.135E+01 -.207E-01 0.614E+00 0.458E-03 -.619E-03 -.338E-02
-.942E+01 -.579E+02 0.411E+02 0.686E+01 0.590E+02 -.435E+02 0.254E+01 -.115E+01 0.250E+01 -.872E-03 0.184E-02 0.328E-02
-.163E+01 0.178E+02 -.126E+01 0.173E+01 -.171E+02 0.291E+01 -.158E+00 -.830E+00 -.155E+01 -.189E-03 0.216E-03 -.150E-03
-.204E+02 0.522E+02 -.309E+02 0.187E+02 -.558E+02 0.307E+02 0.176E+01 0.363E+01 0.258E+00 -.544E-03 0.193E-03 0.205E-02
-.741E+01 0.408E+01 0.248E+01 0.720E+01 -.418E+01 -.224E+01 0.182E+00 0.695E-01 -.137E+00 0.567E-03 -.228E-02 0.334E-02
-.158E+02 0.182E+02 -.131E+01 0.169E+02 -.177E+02 0.429E+00 -.101E+01 -.440E+00 0.888E+00 -.815E-04 -.235E-03 -.446E-02
0.108E+01 0.552E+01 0.936E+01 -.838E+00 -.465E+01 -.892E+01 -.118E+00 -.843E+00 -.448E+00 0.193E-02 -.193E-02 0.849E-03
-.124E+02 -.313E+01 0.532E+01 0.116E+02 0.237E+01 -.535E+01 0.718E+00 0.848E+00 0.315E-01 0.760E-03 -.524E-03 -.148E-02
-.226E+02 -.819E+01 -.751E+01 0.212E+02 0.663E+01 0.710E+01 0.143E+01 0.160E+01 0.409E+00 0.168E-03 0.587E-03 -.191E-02
-.864E+01 0.140E+02 0.122E+01 0.845E+01 -.139E+02 -.878E+00 0.262E+00 -.127E+00 -.348E+00 -.930E-03 -.890E-03 0.426E-02
-.474E+01 0.396E+01 -.205E+01 0.486E+01 -.331E+01 0.247E+01 -.102E+00 -.690E+00 -.482E+00 -.823E-03 0.684E-03 -.108E-02
-.475E+01 0.101E+02 -.988E+01 0.529E+01 -.958E+01 0.960E+01 -.556E+00 -.511E+00 0.218E+00 -.740E-03 -.314E-03 0.108E-02
-.568E+02 -.185E+01 0.207E+02 0.608E+02 0.309E+01 -.215E+02 -.383E+01 -.124E+01 0.890E+00 -.254E-03 -.836E-03 0.236E-02
-.197E+02 0.951E+00 0.659E+01 0.196E+02 -.734E+00 -.610E+01 0.161E+00 -.203E+00 -.516E+00 -.335E-03 0.248E-03 -.231E-02
-.130E+02 -.640E+01 0.171E+01 0.123E+02 0.611E+01 -.198E+01 0.711E+00 0.384E+00 0.261E+00 0.131E-02 0.199E-02 0.182E-02
0.182E+01 0.395E+01 -.123E+01 -.502E+00 -.271E+01 0.183E+01 -.134E+01 -.119E+01 -.667E+00 -.109E-03 0.933E-03 0.112E-02
-.713E+01 -.805E+01 -.244E+01 0.757E+01 0.779E+01 0.253E+01 -.439E+00 0.266E+00 -.629E-01 0.300E-03 -.354E-04 -.232E-02
0.208E+02 -.930E+01 -.352E+02 -.226E+02 0.108E+02 0.384E+02 0.174E+01 -.152E+01 -.317E+01 -.132E-03 -.137E-02 0.136E-02
-.298E+01 -.132E+02 -.695E+01 0.308E+01 0.129E+02 0.614E+01 -.161E+00 0.164E+00 0.742E+00 0.202E-03 -.731E-03 -.178E-02
0.533E+01 0.852E+01 0.917E+01 -.406E+01 -.800E+01 -.837E+01 -.113E+01 -.606E+00 -.862E+00 -.497E-03 0.434E-03 -.381E-03
0.653E+01 -.565E+02 -.569E+02 -.837E+01 0.682E+02 0.707E+02 0.181E+01 -.118E+02 -.138E+02 -.281E-02 0.405E-02 0.285E-02
-.650E+01 0.233E+02 0.530E+02 0.130E+02 -.330E+02 -.684E+02 -.656E+01 0.973E+01 0.154E+02 -.124E-02 0.222E-02 -.180E-02
-.107E+02 -.469E+02 0.786E+02 0.136E+02 0.586E+02 -.932E+02 -.290E+01 -.117E+02 0.146E+02 -.329E-02 0.453E-02 0.402E-02
0.394E+02 0.343E+02 -.101E+03 -.403E+02 -.444E+02 0.117E+03 0.894E+00 0.101E+02 -.159E+02 -.654E-03 -.207E-04 -.402E-02
0.645E+02 -.120E+02 0.779E+02 -.783E+02 0.156E+02 -.942E+02 0.138E+02 -.359E+01 0.163E+02 -.866E-03 0.132E-02 -.210E-04
0.538E+02 0.256E+02 -.835E+02 -.667E+02 -.319E+02 0.993E+02 0.130E+02 0.621E+01 -.157E+02 -.416E-02 0.202E-02 -.308E-02
-.395E+00 -.785E+02 -.545E+02 0.102E+02 0.922E+02 0.673E+02 -.978E+01 -.137E+02 -.128E+02 -.181E-03 -.125E-03 -.333E-02
-.430E+02 -.606E+02 -.314E+02 0.587E+02 0.699E+02 0.423E+02 -.157E+02 -.932E+01 -.109E+02 -.913E-03 -.810E-03 -.238E-02
0.238E+02 -.207E+02 0.675E+02 -.284E+02 0.269E+02 -.782E+02 0.463E+01 -.615E+01 0.107E+02 -.434E-03 -.125E-02 -.387E-02
0.769E+01 0.962E+02 -.701E+02 -.718E+01 -.111E+03 0.869E+02 -.514E+00 0.146E+02 -.168E+02 -.517E-03 0.185E-02 0.500E-02
0.487E+02 0.271E+02 0.345E+02 -.582E+02 -.285E+02 -.451E+02 0.950E+01 0.136E+01 0.105E+02 0.105E-02 0.611E-03 -.416E-03
0.310E+02 -.199E+02 -.669E+02 -.400E+02 0.287E+02 0.815E+02 0.902E+01 -.880E+01 -.144E+02 0.298E-03 0.513E-03 0.251E-02
-.404E+02 -.343E+01 -.443E+02 0.522E+02 -.234E+01 0.598E+02 -.118E+02 0.578E+01 -.156E+02 -.282E-02 0.324E-02 0.407E-02
-.319E+02 -.373E+02 0.891E+02 0.434E+02 0.388E+02 -.105E+03 -.115E+02 -.146E+01 0.155E+02 -.134E-02 0.341E-02 0.565E-02
-.245E+01 -.262E+02 -.522E+02 0.464E+01 0.361E+02 0.650E+02 -.221E+01 -.985E+01 -.128E+02 -.329E-02 0.294E-03 0.177E-02
0.232E+02 0.694E+02 0.608E+02 -.207E+02 -.836E+02 -.788E+02 -.249E+01 0.143E+02 0.180E+02 -.308E-02 -.100E-02 -.226E-02
0.481E+01 -.400E+02 0.666E+02 -.503E+01 0.516E+02 -.807E+02 0.252E+00 -.116E+02 0.141E+02 -.252E-02 -.348E-02 0.368E-02
0.332E+02 0.202E+02 -.827E+02 -.341E+02 -.312E+02 0.973E+02 0.871E+00 0.110E+02 -.146E+02 -.191E-02 -.401E-03 -.133E-02
0.441E+02 -.510E+02 0.803E+02 -.571E+02 0.626E+02 -.972E+02 0.130E+02 -.116E+02 0.169E+02 -.418E-02 -.224E-02 0.154E-02
0.570E+02 0.250E+02 -.880E+02 -.715E+02 -.308E+02 0.107E+03 0.144E+02 0.582E+01 -.192E+02 -.367E-02 -.146E-02 -.159E-02
-.106E+03 0.306E+02 0.801E+02 0.122E+03 -.332E+02 -.994E+02 -.165E+02 0.265E+01 0.193E+02 -.169E-02 -.436E-03 -.737E-02
-.271E+02 -.869E+01 -.149E+02 0.278E+02 0.154E+02 0.211E+02 -.727E+00 -.666E+01 -.643E+01 0.535E-03 0.351E-03 -.221E-02
0.107E+02 0.490E+02 0.689E+02 -.975E+01 -.610E+02 -.847E+02 -.903E+00 0.121E+02 0.157E+02 0.221E-03 -.104E-02 0.211E-02
0.357E+02 -.111E+02 0.515E+02 -.518E+02 0.162E+02 -.629E+02 0.161E+02 -.517E+01 0.113E+02 -.217E-03 0.243E-02 -.327E-02
0.476E+02 0.226E+02 -.864E+02 -.522E+02 -.334E+02 0.102E+03 0.459E+01 0.108E+02 -.156E+02 -.702E-03 -.245E-02 0.586E-03
0.655E+02 -.153E+02 0.671E+02 -.783E+02 0.202E+02 -.815E+02 0.128E+02 -.482E+01 0.143E+02 0.164E-02 -.147E-06 -.174E-02
0.401E+02 0.426E+02 -.563E+02 -.507E+02 -.518E+02 0.685E+02 0.106E+02 0.921E+01 -.122E+02 0.920E-03 -.120E-03 0.599E-03
-.312E+02 -.155E+02 -.651E+02 0.446E+02 0.223E+02 0.806E+02 -.134E+02 -.673E+01 -.154E+02 -.378E-02 -.121E-02 0.463E-02
-.404E+02 0.256E+02 0.707E+02 0.530E+02 -.289E+02 -.869E+02 -.126E+02 0.326E+01 0.162E+02 -.964E-03 -.108E-02 0.704E-02
-.249E+02 -.474E+02 -.435E+02 0.304E+02 0.591E+02 0.591E+02 -.549E+01 -.117E+02 -.158E+02 -.249E-02 -.425E-02 0.437E-02
-.112E+01 0.597E+02 0.507E+02 0.763E+01 -.723E+02 -.667E+02 -.652E+01 0.127E+02 0.161E+02 -.163E-02 -.142E-02 0.606E-03
0.288E+02 -.133E+02 0.599E+02 -.398E+02 0.193E+02 -.736E+02 0.110E+02 -.601E+01 0.136E+02 -.576E-03 -.125E-04 0.492E-02
0.318E+02 0.209E+02 -.591E+02 -.359E+02 -.301E+02 0.723E+02 0.415E+01 0.926E+01 -.133E+02 -.128E-02 -.366E-03 -.454E-03
0.724E+02 -.317E+02 0.848E+02 -.872E+02 0.397E+02 -.104E+03 0.149E+02 -.808E+01 0.190E+02 -.131E-02 0.395E-03 0.211E-02
0.477E+02 0.339E+02 -.682E+02 -.586E+02 -.410E+02 0.825E+02 0.108E+02 0.711E+01 -.143E+02 -.268E-02 -.578E-03 0.162E-02
-.857E+02 0.774E+01 0.750E+02 0.100E+03 -.937E+01 -.912E+02 -.145E+02 0.160E+01 0.163E+02 -.222E-02 -.241E-03 -.431E-02
-.580E+02 -.234E+02 -.268E+02 0.679E+02 0.296E+02 0.373E+02 -.988E+01 -.626E+01 -.105E+02 -.120E-04 0.809E-03 -.317E-02
-.169E+02 0.628E+02 0.640E+02 0.256E+02 -.788E+02 -.821E+02 -.867E+01 0.159E+02 0.182E+02 0.309E-03 -.128E-02 -.177E-02
0.639E+02 -.137E+02 0.502E+02 -.819E+02 0.173E+02 -.595E+02 0.180E+02 -.364E+01 0.929E+01 -.913E-03 -.516E-03 -.416E-02
-.250E+02 0.483E+01 -.637E+02 0.326E+02 -.167E+02 0.796E+02 -.756E+01 0.119E+02 -.158E+02 -.362E-03 0.969E-03 0.108E-02
0.539E+02 -.542E+02 0.602E+02 -.686E+02 0.634E+02 -.757E+02 0.149E+02 -.915E+01 0.156E+02 0.286E-03 -.931E-03 -.236E-02
0.536E+02 0.423E+02 -.716E+02 -.658E+02 -.518E+02 0.867E+02 0.123E+02 0.949E+01 -.150E+02 -.542E-03 -.349E-03 -.108E-02
-.589E+02 0.655E+02 0.509E+02 0.705E+02 -.799E+02 -.630E+02 -.116E+02 0.144E+02 0.120E+02 -.136E-03 -.302E-02 0.401E-02
0.106E+02 -.636E+02 -.599E+02 -.113E+02 0.767E+02 0.767E+02 0.702E+00 -.131E+02 -.168E+02 0.191E-02 0.301E-02 0.254E-02
-.567E+01 0.382E+02 0.754E+02 0.650E+01 -.513E+02 -.922E+02 -.877E+00 0.130E+02 0.167E+02 0.302E-02 0.223E-02 -.356E-02
-.111E+02 -.434E+02 0.850E+02 0.159E+02 0.549E+02 -.101E+03 -.483E+01 -.115E+02 0.157E+02 0.299E-02 0.304E-02 0.336E-02
0.717E+01 0.479E+02 -.672E+02 -.881E+01 -.604E+02 0.833E+02 0.161E+01 0.127E+02 -.160E+02 0.124E-02 -.339E-02 -.577E-02
0.360E+02 -.311E+02 0.731E+02 -.474E+02 0.386E+02 -.872E+02 0.114E+02 -.746E+01 0.140E+02 0.496E-02 -.115E-02 -.197E-02
0.463E+02 0.792E+01 -.617E+02 -.590E+02 -.901E+01 0.771E+02 0.127E+02 0.106E+01 -.154E+02 0.360E-02 0.373E-03 -.152E-02
-.445E+02 -.543E+02 -.779E+02 0.586E+02 0.659E+02 0.928E+02 -.142E+02 -.116E+02 -.149E+02 0.138E-02 -.476E-03 -.466E-02
-.211E+02 0.265E+02 0.489E+02 0.333E+02 -.376E+02 -.610E+02 -.122E+02 0.111E+02 0.121E+02 0.134E-02 0.464E-03 -.252E-02
-.120E+02 -.602E+02 -.788E+02 0.173E+02 0.715E+02 0.943E+02 -.534E+01 -.113E+02 -.155E+02 0.413E-03 -.547E-03 -.269E-02
0.268E+02 -.354E+02 0.449E+02 -.292E+02 0.445E+02 -.578E+02 0.244E+01 -.915E+01 0.130E+02 0.910E-03 0.283E-04 -.332E-02
-.894E+01 0.990E+02 -.746E+02 0.105E+02 -.114E+03 0.911E+02 -.158E+01 0.154E+02 -.164E+02 0.303E-02 0.119E-02 0.599E-02
0.355E+02 0.474E+02 0.274E+02 -.451E+02 -.526E+02 -.390E+02 0.960E+01 0.525E+01 0.114E+02 0.138E-03 0.321E-03 0.113E-02
0.266E+02 -.265E+02 -.639E+02 -.317E+02 0.405E+02 0.759E+02 0.515E+01 -.140E+02 -.119E+02 0.462E-03 0.122E-02 0.849E-03
-.469E+02 -.143E+02 -.408E+02 0.610E+02 0.111E+02 0.577E+02 -.142E+02 0.322E+01 -.168E+02 0.396E-02 0.349E-02 0.369E-02
-.710E+01 -.407E+02 0.862E+02 0.159E+02 0.433E+02 -.997E+02 -.891E+01 -.257E+01 0.134E+02 0.552E-03 0.244E-02 0.281E-02
-.312E+01 -.262E+02 -.472E+02 0.384E+01 0.373E+02 0.606E+02 -.693E+00 -.111E+02 -.134E+02 0.110E-02 -.240E-02 0.116E-02
-.310E+02 0.264E+02 0.826E+02 0.404E+02 -.345E+02 -.984E+02 -.931E+01 0.807E+01 0.157E+02 0.221E-02 -.219E-02 -.299E-02
0.278E+02 -.479E+02 0.564E+02 -.344E+02 0.613E+02 -.729E+02 0.665E+01 -.135E+02 0.165E+02 -.618E-04 -.317E-02 0.608E-03
0.248E+02 0.429E+02 -.346E+02 -.282E+02 -.544E+02 0.478E+02 0.339E+01 0.115E+02 -.133E+02 0.144E-02 0.196E-02 0.565E-03
0.751E+02 -.283E+02 0.714E+02 -.902E+02 0.368E+02 -.868E+02 0.150E+02 -.853E+01 0.154E+02 0.379E-02 -.145E-02 -.205E-03
-.361E+02 -.257E+00 -.848E+02 0.491E+02 0.303E+01 0.102E+03 -.130E+02 -.271E+01 -.176E+02 -.520E-03 0.180E-04 -.110E-02
-.202E+02 0.274E+02 0.708E+02 0.338E+02 -.296E+02 -.913E+02 -.137E+02 0.213E+01 0.205E+02 -.717E-03 -.913E-03 -.183E-02
0.600E+02 -.624E+01 -.394E+02 -.711E+02 0.159E+02 0.478E+02 0.112E+02 -.974E+01 -.838E+01 0.350E-03 0.144E-02 -.163E-02
-.261E+02 0.538E+02 0.622E+02 0.309E+02 -.668E+02 -.785E+02 -.479E+01 0.129E+02 0.163E+02 0.116E-02 -.478E-03 0.254E-02
0.682E+01 -.395E+02 0.629E+02 -.557E+01 0.531E+02 -.778E+02 -.128E+01 -.137E+02 0.147E+02 0.431E-03 0.140E-02 -.577E-03
0.281E+02 0.421E+02 -.749E+02 -.354E+02 -.538E+02 0.910E+02 0.733E+01 0.117E+02 -.161E+02 0.101E-02 -.210E-02 -.407E-03
0.415E+02 -.126E+02 0.655E+02 -.546E+02 0.176E+02 -.811E+02 0.131E+02 -.505E+01 0.156E+02 -.517E-03 0.997E-03 -.948E-03
0.534E+02 0.455E+02 -.641E+02 -.664E+02 -.554E+02 0.783E+02 0.130E+02 0.992E+01 -.142E+02 0.969E-03 0.157E-03 -.149E-02
-.495E+02 -.232E+02 -.758E+02 0.620E+02 0.319E+02 0.910E+02 -.126E+02 -.869E+01 -.151E+02 0.366E-02 -.276E-02 0.303E-02
-.408E+02 0.473E+02 0.743E+02 0.554E+02 -.546E+02 -.919E+02 -.146E+02 0.728E+01 0.177E+02 0.216E-04 -.105E-02 0.236E-02
-.364E+02 -.194E+02 -.931E+02 0.454E+02 0.292E+02 0.112E+03 -.898E+01 -.989E+01 -.184E+02 0.574E-03 -.497E-03 0.202E-02
-.444E+01 0.465E+02 0.690E+02 0.554E+01 -.574E+02 -.838E+02 -.110E+01 0.109E+02 0.148E+02 0.204E-02 0.309E-03 0.951E-03
0.129E+02 -.327E+02 0.654E+02 -.139E+02 0.428E+02 -.792E+02 0.107E+01 -.101E+02 0.137E+02 0.864E-03 0.712E-03 0.223E-02
0.112E+02 0.405E+02 -.780E+02 -.159E+02 -.515E+02 0.958E+02 0.471E+01 0.111E+02 -.178E+02 0.262E-02 0.874E-03 -.164E-02
0.281E+02 -.524E+02 0.478E+02 -.401E+02 0.658E+02 -.592E+02 0.120E+02 -.135E+02 0.114E+02 0.263E-02 0.271E-02 0.257E-02
0.502E+02 0.292E+02 -.689E+02 -.649E+02 -.360E+02 0.848E+02 0.147E+02 0.676E+01 -.160E+02 0.180E-02 0.369E-03 0.192E-02
-.479E+02 -.146E+02 -.766E+02 0.631E+02 0.181E+02 0.946E+02 -.153E+02 -.352E+01 -.180E+02 0.887E-03 -.149E-03 -.133E-02
-.836E+01 0.367E+02 0.725E+02 0.208E+02 -.454E+02 -.883E+02 -.125E+02 0.870E+01 0.158E+02 0.150E-03 -.380E-03 -.155E-03
0.164E+02 -.429E+02 -.753E+02 -.172E+02 0.562E+02 0.927E+02 0.794E+00 -.133E+02 -.174E+02 0.122E-02 -.780E-03 -.227E-02
-.222E+02 0.367E+02 0.779E+02 0.259E+02 -.505E+02 -.958E+02 -.364E+01 0.139E+02 0.179E+02 0.138E-03 -.861E-03 -.153E-02
0.136E+02 -.515E+02 0.698E+02 -.158E+02 0.631E+02 -.866E+02 0.220E+01 -.116E+02 0.168E+02 0.729E-03 -.190E-02 -.219E-02
-.127E+02 0.768E+01 -.600E+02 0.154E+02 -.201E+02 0.783E+02 -.261E+01 0.125E+02 -.183E+02 0.173E-02 0.109E-02 0.121E-02
0.282E+02 -.459E+02 0.458E+02 -.395E+02 0.525E+02 -.578E+02 0.114E+02 -.666E+01 0.121E+02 0.642E-04 -.117E-02 -.168E-02
0.423E+02 0.984E+01 -.665E+02 -.544E+02 -.162E+02 0.807E+02 0.121E+02 0.645E+01 -.142E+02 0.937E-03 -.114E-02 -.142E-02
-.247E+02 -.336E+02 -.521E+02 0.377E+02 0.450E+02 0.638E+02 -.130E+02 -.114E+02 -.117E+02 0.151E-02 -.346E-03 0.126E-02
0.128E+01 0.433E+02 0.493E+02 0.856E+01 -.542E+02 -.605E+02 -.992E+01 0.108E+02 0.111E+02 0.555E-03 -.737E-03 0.798E-03
-.220E+02 -.502E+02 -.564E+02 0.235E+02 0.601E+02 0.704E+02 -.151E+01 -.996E+01 -.140E+02 0.167E-02 0.706E-02 0.357E-02
-.656E+02 0.354E+02 0.433E+02 0.752E+02 -.465E+02 -.571E+02 -.960E+01 0.111E+02 0.137E+02 -.282E-02 0.188E-02 -.422E-02
-.746E+00 -.511E+02 0.838E+02 -.134E+01 0.635E+02 -.999E+02 0.201E+01 -.124E+02 0.162E+02 0.136E-02 0.395E-02 0.542E-02
-.124E+02 0.540E+02 -.706E+02 0.834E+01 -.662E+02 0.864E+02 0.413E+01 0.122E+02 -.158E+02 -.123E-02 -.270E-02 -.815E-02
0.333E+02 -.310E+02 0.653E+02 -.453E+02 0.385E+02 -.790E+02 0.120E+02 -.749E+01 0.137E+02 -.312E-02 0.878E-03 -.938E-03
0.263E+02 0.424E+02 -.487E+02 -.377E+02 -.525E+02 0.618E+02 0.116E+02 0.101E+02 -.130E+02 0.661E-03 0.233E-03 -.360E-02
-.102E+03 -.501E+02 -.704E+02 0.118E+03 0.621E+02 0.843E+02 -.163E+02 -.121E+02 -.138E+02 -.316E-03 -.131E-02 -.662E-02
-.472E+02 0.189E+02 0.574E+02 0.605E+02 -.258E+02 -.723E+02 -.134E+02 0.698E+01 0.150E+02 0.179E-02 0.190E-04 -.590E-02
-.115E+02 -.519E+02 -.769E+02 0.125E+02 0.632E+02 0.913E+02 -.953E+00 -.113E+02 -.143E+02 0.305E-03 -.907E-03 -.387E-02
-.101E+02 -.288E+02 0.472E+02 0.999E+01 0.395E+02 -.615E+02 0.156E+00 -.108E+02 0.144E+02 0.589E-03 -.193E-02 -.445E-02
-.238E+02 0.874E+02 -.658E+02 0.270E+02 -.101E+03 0.809E+02 -.329E+01 0.137E+02 -.151E+02 -.107E-02 0.111E-02 0.809E-02
0.297E+02 0.173E+02 0.412E+02 -.409E+02 -.167E+02 -.541E+02 0.112E+02 -.618E+00 0.129E+02 -.135E-02 -.407E-03 0.125E-02
0.156E+02 -.957E+01 -.848E+02 -.247E+02 0.185E+02 0.100E+03 0.908E+01 -.895E+01 -.155E+02 -.547E-03 0.513E-03 0.328E-02
-.645E+02 -.324E+02 -.599E+02 0.781E+02 0.329E+02 0.782E+02 -.136E+02 -.433E+00 -.182E+02 -.221E-02 0.512E-02 0.660E-02
-.356E+02 -.326E+02 0.105E+03 0.474E+02 0.332E+02 -.122E+03 -.119E+02 -.576E+00 0.169E+02 0.111E-02 0.400E-02 0.612E-02
-.286E+02 -.321E+02 -.551E+02 0.336E+02 0.432E+02 0.705E+02 -.503E+01 -.111E+02 -.154E+02 0.144E-02 -.298E-02 0.149E-02
0.425E+01 0.541E+02 0.746E+02 -.107E+02 -.671E+02 -.896E+02 0.645E+01 0.129E+02 0.150E+02 0.945E-03 -.939E-03 -.584E-02
0.264E+01 -.298E+02 0.611E+02 -.517E+01 0.399E+02 -.747E+02 0.256E+01 -.101E+02 0.135E+02 0.235E-02 -.584E-02 0.202E-02
-.377E+02 0.362E+02 -.518E+02 0.426E+02 -.481E+02 0.650E+02 -.498E+01 0.119E+02 -.132E+02 0.214E-03 0.488E-03 -.377E-02
0.356E+02 -.711E+01 0.825E+02 -.487E+02 0.889E+01 -.989E+02 0.132E+02 -.177E+01 0.164E+02 0.249E-03 -.230E-02 0.796E-03
0.355E+02 0.225E+01 -.603E+02 -.492E+02 -.349E+01 0.772E+02 0.137E+02 0.129E+01 -.170E+02 0.374E-02 -.210E-02 -.127E-02
-.658E+02 0.818E+01 -.839E+02 0.816E+02 -.630E+01 0.101E+03 -.159E+02 -.188E+01 -.170E+02 -.234E-04 0.278E-03 -.551E-02
-.483E+02 0.338E+02 0.680E+02 0.626E+02 -.407E+02 -.840E+02 -.144E+02 0.692E+01 0.160E+02 0.115E-02 -.802E-03 -.416E-02
0.179E+02 -.298E+02 -.727E+02 -.254E+02 0.433E+02 0.881E+02 0.743E+01 -.135E+02 -.154E+02 -.725E-03 0.109E-02 -.130E-02
-.238E+02 0.500E+02 0.622E+02 0.260E+02 -.606E+02 -.779E+02 -.225E+01 0.107E+02 0.157E+02 -.889E-03 -.202E-02 0.499E-02
-.185E+02 -.401E+02 0.704E+02 0.205E+02 0.541E+02 -.868E+02 -.194E+01 -.140E+02 0.163E+02 -.748E-03 0.275E-02 -.178E-02
0.319E+02 0.322E+02 -.981E+02 -.423E+02 -.421E+02 0.116E+03 0.104E+02 0.100E+02 -.183E+02 -.755E-03 -.344E-02 0.241E-02
0.150E+02 -.475E+02 0.385E+02 -.244E+02 0.621E+02 -.476E+02 0.938E+01 -.147E+02 0.912E+01 -.111E-02 0.356E-04 -.715E-03
0.259E+02 0.368E+02 -.669E+02 -.382E+02 -.447E+02 0.805E+02 0.123E+02 0.789E+01 -.136E+02 -.179E-02 -.205E-03 0.185E-03
-.535E+02 -.111E+02 -.648E+02 0.658E+02 0.171E+02 0.795E+02 -.123E+02 -.603E+01 -.147E+02 -.108E-02 -.263E-02 0.704E-02
-.478E+02 0.378E+02 0.575E+02 0.597E+02 -.437E+02 -.715E+02 -.120E+02 0.591E+01 0.140E+02 0.184E-02 -.236E-02 0.636E-02
-.597E+02 -.336E+02 -.420E+02 0.693E+02 0.444E+02 0.558E+02 -.963E+01 -.108E+02 -.138E+02 0.172E-02 -.340E-02 0.349E-02
-.190E+02 0.299E+02 0.555E+02 0.185E+02 -.390E+02 -.671E+02 0.506E+00 0.909E+01 0.115E+02 0.176E-03 -.594E-03 -.278E-03
0.479E+02 -.217E+02 0.617E+02 -.662E+02 0.267E+02 -.765E+02 0.183E+02 -.491E+01 0.148E+02 0.137E-02 0.207E-02 0.312E-02
0.452E+02 0.913E+01 -.638E+02 -.628E+02 -.121E+02 0.784E+02 0.177E+02 0.296E+01 -.145E+02 0.557E-03 0.110E-02 -.257E-02
0.195E+02 -.395E+02 0.388E+02 -.279E+02 0.498E+02 -.473E+02 0.843E+01 -.103E+02 0.846E+01 -.155E-02 0.178E-02 0.328E-02
0.768E+01 0.473E+02 -.322E+02 -.151E+02 -.608E+02 0.384E+02 0.756E+01 0.134E+02 -.620E+01 0.186E-02 0.211E-02 0.345E-02
-.649E+02 0.175E+01 -.777E+02 0.788E+02 -.351E+01 0.958E+02 -.138E+02 0.178E+01 -.181E+02 -.180E-03 0.742E-03 -.448E-02
-.487E+02 0.146E+02 0.802E+02 0.628E+02 -.188E+02 -.970E+02 -.142E+02 0.414E+01 0.168E+02 0.148E-02 0.582E-03 -.167E-02
0.120E+01 -.530E+02 -.815E+02 -.448E+01 0.672E+02 0.986E+02 0.328E+01 -.142E+02 -.172E+02 -.795E-03 0.177E-03 -.292E-02
-.424E+02 0.581E+02 0.688E+02 0.517E+02 -.737E+02 -.869E+02 -.935E+01 0.158E+02 0.181E+02 -.765E-03 -.516E-03 -.129E-02
-.837E+01 -.604E+02 0.665E+02 0.748E+01 0.730E+02 -.843E+02 0.933E+00 -.126E+02 0.178E+02 0.272E-04 -.110E-02 -.409E-02
-.195E+01 0.164E+02 -.691E+02 0.617E+00 -.295E+02 0.877E+02 0.133E+01 0.132E+02 -.185E+02 -.639E-03 0.234E-02 0.216E-02
0.234E+02 -.103E+03 0.415E+02 -.319E+02 0.124E+03 -.484E+02 0.850E+01 -.210E+02 0.690E+01 -.817E-03 0.268E-04 -.209E-02
0.309E+02 0.201E+02 -.456E+02 -.402E+02 -.267E+02 0.554E+02 0.930E+01 0.664E+01 -.964E+01 -.133E-02 -.387E-03 -.186E-02
-.886E+02 0.566E+02 0.582E+02 0.105E+03 -.701E+02 -.717E+02 -.162E+02 0.135E+02 0.134E+02 -.629E-04 -.223E-02 0.148E-02
-.478E+01 -.219E+01 0.682E+01 0.299E+01 0.499E+01 -.542E+01 0.191E+01 -.280E+01 -.138E+01 -.209E-02 -.229E-03 -.290E-02
-.170E+01 -.747E+01 0.125E+02 0.497E+01 0.934E+01 -.114E+02 -.325E+01 -.191E+01 -.108E+01 -.200E-03 0.875E-03 0.127E-02
0.112E+02 0.664E+01 -.203E+02 -.132E+02 -.925E+01 0.189E+02 0.202E+01 0.259E+01 0.142E+01 0.736E-03 0.660E-03 -.252E-02
0.364E+01 0.504E+01 -.157E+02 -.536E+01 -.838E+01 0.148E+02 0.176E+01 0.330E+01 0.105E+01 -.358E-03 -.763E-03 -.175E-02
0.230E+01 0.708E+01 -.158E+02 -.283E+01 -.109E+02 0.153E+02 0.592E+00 0.385E+01 0.538E+00 -.106E-02 -.792E-03 0.192E-02
0.273E+01 -.366E+00 0.166E+02 0.622E+00 0.202E+01 -.156E+02 -.331E+01 -.169E+01 -.102E+01 0.108E-02 0.565E-03 0.180E-02
0.402E+01 -.204E+01 -.902E+01 -.268E+01 0.469E+01 0.799E+01 -.143E+01 -.262E+01 0.116E+01 0.979E-04 -.907E-03 0.218E-03
-.551E+01 -.118E+02 0.143E+02 0.819E+01 0.138E+02 -.131E+02 -.267E+01 -.202E+01 -.117E+01 -.673E-03 0.783E-03 0.226E-02
-.999E+01 -.191E+01 -.162E+02 0.892E+01 -.496E+00 0.152E+02 0.882E+00 0.221E+01 0.811E+00 -.246E-03 -.350E-03 0.239E-02
0.280E+01 0.392E+02 -.460E+01 -.298E+01 -.443E+02 0.606E+01 0.217E+00 0.516E+01 -.146E+01 -.451E-03 0.319E-04 -.707E-03
0.459E+02 -.177E+01 -.422E+01 -.511E+02 0.160E+01 0.542E+01 0.516E+01 0.105E+00 -.125E+01 -.599E-04 0.244E-03 0.520E-03
0.156E+01 -.435E+02 -.195E+01 -.111E+01 0.487E+02 0.109E+01 -.468E+00 -.521E+01 0.912E+00 0.621E-04 -.383E-04 -.569E-03
0.434E+01 -.407E+02 0.465E+01 -.451E+01 0.459E+02 -.620E+01 0.181E+00 -.507E+01 0.162E+01 -.216E-03 -.395E-03 -.391E-03
0.157E+02 -.366E+02 0.122E+02 -.168E+02 0.413E+02 -.145E+02 0.111E+01 -.471E+01 0.228E+01 -.200E-03 -.247E-04 0.430E-03
0.456E+02 -.355E+01 -.415E+01 -.507E+02 0.353E+01 0.565E+01 0.505E+01 -.647E-01 -.159E+01 0.368E-03 0.225E-03 0.355E-03
-.209E+01 0.415E+02 0.644E+01 0.219E+01 -.466E+02 -.777E+01 -.131E+00 0.517E+01 0.139E+01 0.873E-04 -.593E-03 -.177E-03
0.452E+02 0.417E+00 -.259E+00 -.503E+02 -.798E+00 0.113E+01 0.523E+01 0.393E+00 -.912E+00 -.163E-04 0.261E-03 0.768E-03
0.103E+02 -.361E+02 0.522E+01 -.109E+02 0.412E+02 -.716E+01 0.608E+00 -.513E+01 0.193E+01 -.154E-03 0.224E-03 0.528E-03
-.182E+02 -.392E+01 0.370E+02 0.211E+02 0.393E+01 -.415E+02 -.297E+01 -.581E-01 0.446E+01 -.697E-03 0.877E-04 -.356E-03
-.369E+01 0.124E+02 0.358E+02 0.405E+01 -.154E+02 -.403E+02 -.272E+00 0.298E+01 0.452E+01 -.394E-04 0.178E-03 0.119E-03
-.110E+02 0.887E+01 -.389E+02 0.138E+02 -.975E+01 0.433E+02 -.280E+01 0.790E+00 -.449E+01 0.175E-03 0.234E-03 -.606E-03
-.156E+02 0.141E+00 -.367E+02 0.187E+02 0.687E-02 0.410E+02 -.311E+01 -.225E+00 -.433E+01 -.419E-04 -.245E-03 -.599E-03
-.175E+02 -.102E+02 -.342E+02 0.207E+02 0.117E+02 0.382E+02 -.322E+01 -.149E+01 -.403E+01 -.348E-03 -.147E-03 0.488E-03
-.943E+00 0.154E+02 0.359E+02 0.939E+00 -.183E+02 -.404E+02 0.532E-01 0.291E+01 0.452E+01 0.127E-03 0.806E-04 0.254E-03
0.168E+02 -.438E+01 -.350E+02 -.198E+02 0.438E+01 0.394E+02 0.304E+01 0.901E-01 -.446E+01 -.238E-03 -.133E-03 0.755E-04
-.642E+01 0.113E+02 0.389E+02 0.734E+01 -.142E+02 -.434E+02 -.817E+00 0.297E+01 0.449E+01 -.139E-03 0.191E-03 0.303E-03
-.182E+02 -.357E+01 -.379E+02 0.216E+02 0.433E+01 0.427E+02 -.324E+01 -.750E+00 -.449E+01 -.239E-04 -.132E-03 0.786E-03
-----------------------------------------------------------------------------------------------
-.735E+01 0.153E+02 -.344E+01 0.426E-13 -.195E-12 -.732E-12 0.732E+01 -.152E+02 0.346E+01 0.466E-02 -.267E-02 -.949E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43873 1.30697 0.05769 0.067985 -0.063172 0.003108
4.07099 1.02582 5.48100 -0.033941 0.019787 0.093897
1.11582 3.84751 1.83926 -0.004799 -0.019210 -0.040835
3.59657 3.49505 3.64185 0.045282 0.040377 0.073689
1.63536 1.29707 7.36980 -0.081833 -0.024300 -0.059565
3.90453 0.81990 12.94620 0.008607 0.093483 0.150488
0.97211 3.89630 9.09660 -0.058804 -0.098462 -0.015441
3.39211 3.48616 11.00712 -0.067204 0.081823 0.003311
1.59741 6.34224 -0.01960 -0.004867 -0.065218 0.046834
4.06299 6.06151 5.36974 -0.057866 -0.030004 -0.057327
0.97186 8.73832 1.88576 0.105268 0.140224 -0.029629
3.44709 8.46447 3.59153 0.068684 0.054321 0.084160
1.35686 6.46843 7.23933 0.054806 -0.146774 0.012074
4.00634 5.86985 12.84261 0.002895 -0.046508 -0.087984
0.87936 8.78399 9.24437 0.121139 0.181929 -0.114452
3.42971 8.30000 11.00132 -0.054958 0.114574 0.077729
1.37105 11.23071 0.08568 -0.125479 -0.027572 0.228374
4.07984 10.89475 5.47749 -0.074384 -0.058536 -0.057391
0.77936 13.65209 1.97744 0.034974 0.085997 -0.019808
3.40991 13.28057 3.63047 0.037705 0.038335 -0.107574
1.42846 11.31265 7.42987 0.050408 -0.021002 0.003673
4.02213 10.76583 12.84355 0.061990 -0.116436 -0.066986
1.15498 13.71439 9.35640 -0.087783 -0.065639 -0.007301
3.68396 13.13424 11.03092 -0.041929 -0.004376 -0.235927
6.40098 1.40060 0.06171 0.089913 0.001938 0.063442
8.86735 1.05572 5.53509 0.059939 0.014694 -0.048067
6.01170 3.95132 1.78367 0.048877 0.038513 0.177426
8.44206 3.48332 3.67092 -0.000911 -0.051987 0.021337
6.48434 1.46941 7.38111 -0.038887 0.035945 0.014221
8.75361 0.85742 12.89380 0.071579 0.016383 -0.084268
5.86549 4.04399 9.09703 -0.134352 0.095393 0.097641
8.26743 3.55893 11.01925 -0.081474 0.021940 0.051560
6.41627 6.41115 14.61106 0.092561 -0.013141 0.016195
9.00103 5.89395 5.53182 -0.034255 -0.023919 -0.030409
5.84341 8.77856 1.76131 -0.010211 0.095600 -0.005826
8.43228 8.32043 3.69317 -0.075113 0.073701 0.042371
6.45100 6.45142 7.17181 -0.028052 -0.014232 0.084059
8.92863 5.90152 12.89300 0.047722 -0.040346 -0.084791
5.90444 8.77306 9.16733 0.067983 0.075075 -0.083321
8.32925 8.26460 11.00307 -0.030623 -0.004867 -0.021644
6.46529 11.22848 0.03173 -0.056263 0.011442 0.044768
8.89092 10.80962 5.55944 -0.063496 -0.044431 -0.053463
5.82455 13.70687 1.88344 -0.094781 -0.028873 -0.007328
8.16918 13.31393 3.82454 -0.041182 0.052671 -0.047997
6.48693 11.22005 7.37950 0.040829 0.000711 0.043945
8.82594 10.69918 12.83063 0.071725 0.001710 0.046963
6.04299 13.70416 9.17655 -0.021537 -0.138403 -0.063103
8.47441 13.14764 11.03851 0.106608 0.057271 -0.084101
11.19817 1.37436 -0.01103 -0.012102 -0.012885 0.030981
13.64661 0.90280 5.49602 0.010358 -0.072397 -0.022418
10.90671 3.85842 1.81278 -0.092078 -0.068639 0.038229
13.35908 3.38253 3.65577 -0.092722 -0.052666 0.022312
11.33348 1.53429 7.35243 0.011073 0.063271 -0.029194
13.66631 0.90971 12.96816 -0.013091 0.030376 0.069696
10.78565 4.02757 9.18657 -0.065106 -0.061056 0.098019
13.23756 3.55640 11.01588 0.001519 0.071548 0.071762
11.39696 6.35037 0.01872 -0.025699 -0.033370 0.112411
13.71529 5.86405 5.48355 0.058634 0.108081 0.005821
10.81460 8.83659 1.85355 0.128065 0.023748 -0.007984
13.22680 8.33124 3.69095 -0.064181 0.093841 -0.001048
11.37919 6.43114 7.37051 -0.015372 0.040978 -0.008605
13.84998 5.95631 12.88473 0.070739 -0.018155 -0.003710
10.77915 8.84238 9.20599 0.013097 -0.040419 -0.069320
13.17532 8.45598 11.14770 -0.014923 0.058795 -0.064334
11.09985 11.29922 -0.00708 0.146499 -0.004455 0.104660
13.74319 10.77216 5.58164 -0.025145 0.014550 -0.032219
10.47335 13.64508 1.81072 0.027382 0.095364 -0.008493
12.92961 13.23007 3.74891 -0.020564 0.052220 -0.067829
11.31883 11.25015 7.38696 -0.003969 0.004237 0.024079
13.72919 10.90230 12.88117 -0.001091 -0.050959 0.077771
10.93205 13.73839 9.16442 -0.066589 -0.098070 -0.069603
13.42509 13.28392 11.07183 0.136917 -0.083342 -0.066068
1.06932 0.39156 1.34318 -0.025249 -0.026732 0.061046
3.99390 2.02015 4.20354 -0.028277 0.082158 -0.031206
1.35057 2.83246 0.59027 0.046210 0.028945 -0.021646
3.79889 4.51772 4.89544 -0.042569 0.047132 0.077109
4.48172 3.81565 2.31370 0.003689 0.084407 0.005665
2.05347 3.51367 3.12733 0.110940 -0.026035 0.084663
3.12215 1.49519 6.71254 0.005388 0.014553 -0.018525
1.78231 0.32386 8.69063 -0.002889 0.022373 0.031670
1.18940 2.73516 7.97857 -0.053110 -0.002327 -0.020351
3.71561 4.34649 12.35592 -0.005383 0.015727 0.024755
4.43262 3.73985 9.78229 -0.009912 0.005659 -0.072133
1.94645 3.90345 10.38542 0.063158 -0.002196 0.099284
2.93292 0.92012 -0.46244 -0.033237 0.022449 -0.015948
0.47589 1.14720 13.46813 -0.028140 -0.019986 -0.037274
1.40831 5.31269 1.22013 -0.022157 0.046711 0.049202
3.82795 6.94324 4.01127 0.012855 0.007473 -0.024475
1.27995 7.80138 0.60210 0.033008 -0.016126 -0.010087
3.73161 9.38969 4.91904 -0.081999 -0.003971 -0.013037
4.27261 8.92331 2.25343 0.004250 0.005439 0.016378
1.87371 8.46227 3.21092 -0.095812 0.005270 -0.056435
0.55787 6.09377 5.85949 -0.035447 0.044113 0.019266
1.17293 5.29058 8.33775 -0.014841 0.075082 -0.141955
3.74334 6.80362 11.54198 0.021624 0.023943 -0.060605
0.71820 7.77977 7.98042 0.026829 -0.037158 0.010464
3.60706 9.27234 12.31293 -0.055592 -0.023664 -0.100930
4.37716 8.65494 9.71461 -0.053410 0.007678 -0.012288
1.91310 8.31703 10.41445 0.054657 -0.009790 -0.015322
3.12451 6.27083 14.14887 -0.047253 0.018072 0.024779
0.65821 6.06900 13.40848 -0.048641 -0.045900 0.026914
1.29984 10.24048 1.37821 -0.023998 0.046997 -0.138935
3.89773 11.81752 4.13317 -0.017342 0.021278 0.003234
0.77238 12.63092 0.71687 0.062526 -0.077335 -0.099517
3.62763 14.29001 4.90089 0.054098 0.077678 -0.013044
4.24507 13.67650 2.29185 0.032027 -0.100254 0.032960
1.84604 13.28879 3.16590 -0.005042 -0.020465 -0.026698
0.54965 10.99874 6.08476 -0.039618 -0.029045 -0.013269
1.39043 10.18152 8.59476 0.000158 -0.123734 0.029566
4.07331 11.61598 11.42905 0.077316 -0.070780 0.059390
0.84279 12.65290 8.17264 0.028069 -0.045117 -0.058129
3.96777 14.00581 12.37859 0.043934 0.009214 0.042442
4.50676 13.65316 9.71982 0.100000 -0.003272 0.084043
2.11942 13.19251 10.56334 0.096701 -0.031866 0.013408
0.48832 10.70157 13.54589 -0.077312 0.001261 -0.102521
6.10109 0.49393 1.37389 0.030753 -0.017281 -0.046893
8.67529 1.95873 4.19298 -0.040936 0.025202 -0.033426
6.31929 2.94570 0.55198 -0.005268 -0.103611 -0.064023
8.68213 4.39748 4.99316 -0.021209 0.081543 0.063024
9.39626 3.84703 2.41431 0.041928 0.027021 -0.077817
6.93028 3.68994 3.10588 -0.025035 -0.030778 -0.021231
8.00210 1.53833 6.82019 -0.093215 0.019975 0.052476
5.56393 0.97305 6.12831 0.029349 0.020711 -0.023693
6.39287 0.47831 8.67356 -0.036665 0.051228 -0.000006
6.12010 2.94543 7.92925 0.033905 -0.055963 0.024013
8.64103 4.38014 12.38531 -0.018116 0.018371 0.034438
9.34086 3.67977 9.80574 0.030982 0.030285 -0.108684
6.90812 4.14177 10.32500 0.038762 -0.052349 0.156834
7.89898 1.05664 -0.45790 -0.132281 0.022153 0.098076
5.39194 1.18453 13.52465 -0.064604 0.016422 -0.123352
6.23774 5.44135 1.18190 0.022802 -0.039774 0.019872
8.94942 6.87671 4.25094 0.030117 -0.044813 -0.056337
5.96815 7.89156 0.38319 0.011949 -0.052566 0.027941
8.58258 9.32930 4.97577 0.005015 0.011443 -0.083228
9.27646 8.79494 2.37967 -0.033234 -0.034228 -0.043367
8.02359 6.24498 6.79873 -0.015444 0.071808 -0.037195
5.65509 6.22003 5.77202 -0.068390 -0.005617 -0.026411
5.87996 5.47052 8.32882 0.002562 -0.074771 0.031149
8.74215 6.79449 11.54210 0.029577 -0.012573 0.042948
6.19865 7.93538 7.79755 -0.031286 -0.041710 -0.080776
8.40386 9.22262 12.31873 0.025443 -0.035147 -0.020164
9.24789 8.67451 9.72377 0.017735 0.002732 -0.012436
6.80977 8.28089 10.42307 0.048595 0.035912 0.001362
7.96910 6.37129 14.12132 -0.078270 0.018895 0.043178
5.56027 5.96372 13.30608 -0.016221 -0.007789 0.084079
6.38334 10.26290 1.33896 -0.010281 -0.074581 0.020060
8.55638 11.82509 4.33170 -0.004415 -0.015242 0.025562
6.10889 12.71270 0.61967 0.019150 0.002922 -0.074952
8.40156 14.28085 5.11158 0.062500 0.063781 0.054513
9.04164 13.79440 2.54842 0.064757 -0.046075 -0.018631
6.63565 13.34445 3.25785 -0.007287 0.033312 -0.039320
8.03914 11.10067 6.92136 -0.005131 -0.064288 -0.047262
5.62529 10.84328 6.04385 -0.031574 -0.008418 -0.070222
6.17582 10.31542 8.70322 -0.017339 -0.038356 -0.010012
8.74210 11.61602 11.48704 0.031286 0.008364 -0.024356
6.19822 12.74623 7.87298 0.002833 0.011392 -0.059876
8.67623 14.02468 12.39000 0.083686 0.006558 0.021135
9.44124 13.61134 9.80880 0.112712 -0.022667 0.012216
6.96415 13.28094 10.44567 0.002202 0.039574 0.009382
7.93735 11.23760 14.08242 -0.018674 -0.013528 -0.044633
5.50316 10.73142 13.54335 -0.082476 -0.065765 -0.093195
10.87455 0.37959 1.22773 -0.013641 -0.057244 0.019396
13.73333 1.90917 4.21283 -0.031302 0.078808 -0.050637
11.00118 2.89426 0.50713 -0.067515 0.031654 0.071665
13.44168 4.35449 4.96113 0.086956 0.045288 0.018475
14.32475 3.79801 2.41352 0.000225 0.011076 -0.016296
11.85261 3.38132 3.03912 0.137384 0.014341 0.092378
12.85606 1.52069 6.78544 -0.107079 -0.053555 0.066819
10.40210 1.12241 6.07344 -0.039714 0.048547 0.095381
11.15675 0.53001 8.63004 0.016143 0.048627 0.074699
11.05447 3.03149 7.92707 0.051858 -0.053073 0.067188
13.62816 4.44063 12.33142 -0.014367 0.013621 -0.030885
14.21879 3.74204 9.73478 -0.046294 0.007951 -0.069842
11.77782 4.00262 10.46071 -0.010782 -0.025291 0.069854
12.75281 1.15291 -0.43142 0.004138 0.032861 0.019606
10.30454 1.14079 13.36467 -0.069977 0.003491 -0.103751
11.26975 5.34582 1.29117 -0.018099 -0.019162 -0.030822
13.32324 6.81056 4.22509 0.048581 -0.096538 0.036558
11.04653 7.81569 0.61181 0.028714 0.004178 0.016926
13.60325 9.28143 4.95610 -0.032475 0.020168 0.013625
14.16056 8.58258 2.37965 0.009634 0.003652 -0.040981
11.70407 8.55585 3.18463 -0.016290 0.050322 -0.056078
12.91266 6.19352 6.87604 -0.066579 -0.007521 0.045092
10.51912 5.99897 6.07099 -0.054546 0.012343 -0.013308
10.90528 5.54274 8.63628 -0.015822 0.000053 -0.019802
13.56879 6.95744 11.63436 0.031718 0.022176 -0.038160
11.12735 7.96227 7.87093 0.014726 -0.099710 -0.061482
13.18934 9.41979 12.46027 0.001346 0.048655 -0.004427
14.17464 8.97169 9.97741 -0.048062 0.025968 -0.000933
11.68643 8.45682 10.49563 0.059681 -0.033088 -0.017605
12.91382 6.29840 14.16670 -0.010085 -0.002133 0.056479
10.43996 5.98519 13.48270 -0.029547 -0.002727 -0.024305
11.18177 10.29830 1.27024 -0.053543 -0.057722 0.044158
13.32501 11.79347 4.39053 0.015876 -0.021969 -0.037178
10.31779 12.63021 0.54913 -0.021619 0.104030 0.066671
12.82741 14.30570 4.95943 0.032429 0.040690 0.051064
14.04292 13.68169 2.65769 0.020394 -0.007803 -0.003184
11.52818 13.11161 2.93002 0.093535 -0.018292 0.043177
12.85282 10.97163 6.93208 -0.008724 0.017963 -0.021073
10.43692 10.93016 6.05304 -0.037369 -0.012436 -0.039296
10.97272 10.37940 8.71753 -0.007590 0.023933 -0.014337
13.81810 11.74847 11.45769 -0.045079 0.151120 -0.009459
11.10449 12.79675 7.84857 0.041793 0.005847 0.041040
13.48673 14.07311 12.49698 -0.002155 0.114938 0.032801
14.44576 14.03271 10.04810 -0.006910 -0.077320 0.036672
11.96679 13.35557 10.36239 -0.048778 -0.016226 0.091683
10.33889 10.66124 13.42728 -0.132244 -0.023944 -0.134341
0.61515 0.47380 6.04660 0.121340 0.001875 0.011551
3.18810 1.74406 11.52230 0.019054 -0.031031 0.018387
3.12424 6.76073 6.81273 0.008890 -0.021555 0.029249
3.13119 11.66636 6.86324 0.047397 -0.046327 0.088013
3.00073 11.63868 14.11631 0.069243 0.054760 0.061559
7.97793 1.82354 11.51919 0.040732 -0.037725 -0.010076
6.71896 7.97194 3.16058 -0.098029 0.024045 0.125705
13.00425 1.80592 11.50246 0.002395 -0.002572 0.024756
12.75672 11.81442 14.16360 -0.188968 -0.189621 -0.189358
0.57220 14.14230 6.35105 0.030424 -0.023636 0.008487
2.11539 1.72418 11.79261 -0.021460 -0.057715 -0.049768
3.21927 7.84539 6.61309 -0.022507 -0.052158 0.052854
3.08330 12.71386 6.51659 0.014563 0.052943 0.076796
2.74958 12.59785 13.63230 0.043369 0.049870 0.041972
6.92532 1.84022 11.85904 -0.025513 -0.084340 -0.082127
6.75599 6.90828 2.86186 -0.030413 0.078613 0.063791
11.91834 1.72287 11.70569 0.073722 0.011386 -0.044241
12.61368 12.82823 13.77069 0.013945 0.023271 -0.002563
1.23099 0.49516 5.13345 -0.007418 -0.051352 0.022892
3.25525 1.12822 10.61342 0.094306 0.006455 -0.021670
3.70739 6.59131 7.73430 -0.065192 -0.085572 -0.061367
3.77932 11.69997 7.75434 -0.090059 -0.077654 -0.010679
3.66658 11.93132 0.21754 -0.026322 -0.046880 -0.047167
7.97692 1.21920 10.59861 0.049220 0.010154 0.018875
6.09040 7.97717 4.06437 0.074170 0.084445 -0.074322
13.17298 1.19732 10.60197 0.104945 0.086428 -0.000288
13.38601 11.94314 0.31591 0.133624 0.010753 0.271203
-----------------------------------------------------------------------------------
total drift: -0.022198 0.046673 0.027331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.7629108233 eV
energy without entropy= -1773.9647174384 energy(sigma->0) = -1773.83017969
d Force = 0.5212512E-01[ 0.207E-01, 0.836E-01] d Energy = 0.5242477E-01-0.300E-03
d Force =-0.1189269E+00[ 0.318E+00,-0.556E+00] d Ewald =-0.1186031E+00-0.324E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.052425 1 .order -0.052125 -0.083579 -0.020671
(g-gl).g = 0.210E+00 g.g = 0.211E+00 gl.gl = 0.226E+00
g(Force) = 0.211E+00 g(Stress)= 0.000E+00 ortho =-0.526E-02
gamma = 0.92952
trial = 0.40638
opt step = 0.53506 (harmonic = 0.53990) maximal distance =0.02545606
next E = -1773.766193 (d E = -0.05571)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.6546582E-02 (-0.5848488E+00)
number of electron 1151.9999810 magnetization
augmentation part 79.2894550 magnetization
free energy = -0.177375636411E+04 energy without entropy= -0.177395631328E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1103656E-01 (-0.1223837E-01)
number of electron 1151.9999809 magnetization
augmentation part 79.2900585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8298
0.8298
free energy = -0.177376740067E+04 energy without entropy= -0.177396662702E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.7151243E-03 (-0.2174570E-03)
number of electron 1151.9999809 magnetization
augmentation part 79.2892536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
1.0024 1.8965
free energy = -0.177376668554E+04 energy without entropy= -0.177396472448E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4823927E-03 (-0.1809980E-03)
number of electron 1151.9999809 magnetization
augmentation part 79.2900541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
2.1232 0.9557 0.7221
free energy = -0.177376620315E+04 energy without entropy= -0.177396168443E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1932902E-04 (-0.7676940E-04)
number of electron 1151.9999809 magnetization
augmentation part 79.2896441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
2.2016 0.8527 0.6224 0.6224
free energy = -0.177376622248E+04 energy without entropy= -0.177396040231E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2040727E-04 (-0.1101450E-04)
number of electron 1151.9999809 magnetization
augmentation part 79.2896063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0433
2.2399 0.7521 0.7521 0.7361 0.7361
free energy = -0.177376620207E+04 energy without entropy= -0.177396008011E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.2352544E-04 (-0.2497156E-05)
number of electron 1151.9999809 magnetization
augmentation part 79.2895037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
2.3972 1.2615 1.2615 0.7993 0.7993 0.5044
free energy = -0.177376617855E+04 energy without entropy= -0.177395942341E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.4041569E-04 (-0.4718469E-05)
number of electron 1151.9999809 magnetization
augmentation part 79.2892996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
2.4672 1.3175 1.3175 0.7498 0.7498 0.5673 0.4552
free energy = -0.177376613813E+04 energy without entropy= -0.177395766739E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.9338662E-05 (-0.6428195E-05)
number of electron 1151.9999809 magnetization
augmentation part 79.2892996 magnetization
free energy = -0.177376612879E+04 energy without entropy= -0.177395694516E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7414 2 -87.8154 3 -87.6668 4 -87.7289 5 -87.3363
6 -87.4437 7 -87.4396 8 -87.1488 9 -87.6509 10 -87.2734
11 -87.5759 12 -87.6240 13 -87.0862 14 -87.5935 15 -87.5435
16 -87.7422 17 -87.2180 18 -87.4165 19 -87.7179 20 -87.8061
21 -87.2158 22 -87.3710 23 -87.6696 24 -87.7548 25 -87.7303
26 -87.7098 27 -87.7171 28 -87.6767 29 -87.7886 30 -87.3153
31 -87.5994 32 -87.1452 33 -87.6604 34 -87.6188 35 -87.2543
36 -87.1759 37 -87.6976 38 -87.6411 39 -87.7589 40 -87.6786
41 -87.7187 42 -87.6981 43 -87.7973 44 -87.7261 45 -87.7566
46 -87.6559 47 -87.8419 48 -87.7483 49 -87.6590 50 -87.1380
51 -87.5976 52 -87.5983 53 -87.7473 54 -87.3887 55 -87.5492
56 -87.1785 57 -87.6405 58 -87.5754 59 -87.5295 60 -87.5847
61 -87.6285 62 -87.6673 63 -87.6909 64 -87.6329 65 -87.0873
66 -87.6868 67 -87.6409 68 -87.6577 69 -87.6817 70 -87.2917
71 -87.8788 72 -87.7984 73 -73.5684 74 -73.6432 75 -73.5515
76 -73.5237 77 -73.5721 78 -73.5645 79 -73.4854 80 -73.5572
81 -73.4660 82 -73.4555 83 -73.4541 84 -73.2784 85 -73.5426
86 -73.7184 87 -73.5121 88 -73.3798 89 -73.5311 90 -73.6056
91 -73.4820 92 -73.5138 93 -73.3465 94 -73.3093 95 -73.5145
96 -73.2824 97 -73.5162 98 -73.6121 99 -73.4884 100 -73.5485
101 -73.5255 102 -73.4083 103 -73.5298 104 -73.4679 105 -73.7970
106 -73.5899 107 -73.7076 108 -73.5224 109 -73.4033 110 -73.4824
111 -73.4581 112 -73.6423 113 -73.7538 114 -73.7054 115 -73.4510
116 -73.6158 117 -73.5723 118 -73.6356 119 -73.5773 120 -73.5196
121 -73.5795 122 -73.5764 123 -73.7104 124 -73.7764 125 -73.6280
126 -73.4314 127 -73.4316 128 -73.3164 129 -73.4846 130 -73.7081
131 -73.6149 132 -73.4152 133 -73.4612 134 -73.4801 135 -73.4521
136 -73.6839 137 -73.4515 138 -73.5581 139 -73.5209 140 -73.6011
141 -73.5831 142 -73.5688 143 -73.5865 144 -73.5502 145 -73.5432
146 -73.4643 147 -73.6335 148 -73.6971 149 -73.6186 150 -73.5600
151 -73.6553 152 -73.5810 153 -73.5740 154 -73.6153 155 -73.6164
156 -73.6868 157 -73.4731 158 -73.7153 159 -73.7403 160 -73.5792
161 -73.5037 162 -73.5762 163 -73.3498 164 -73.5147 165 -73.4783
166 -73.5276 167 -73.4808 168 -73.4144 169 -73.5736 170 -73.7011
171 -73.6034 172 -73.5232 173 -73.3881 174 -73.3979 175 -73.5344
176 -73.5926 177 -73.4892 178 -73.4501 179 -73.4889 180 -73.5470
181 -73.5622 182 -73.4407 183 -73.5427 184 -73.5403 185 -73.5652
186 -73.5851 187 -73.5981 188 -73.4641 189 -73.4640 190 -73.5507
191 -73.5301 192 -73.5334 193 -73.3683 194 -73.5829 195 -73.4078
196 -73.3134 197 -73.5563 198 -73.5828 199 -73.5375 200 -73.5763
201 -73.5464 202 -73.5774 203 -73.6085 204 -73.6291 205 -73.6662
206 -73.8009 207 -73.4713 208 -50.8935 209 -50.9598 210 -50.8998
211 -50.9639 212 -50.9672 213 -50.9131 214 -50.7928 215 -51.0180
216 -50.7270 217 -35.0451 218 -35.1595 219 -35.0119 220 -35.1876
221 -35.1953 222 -35.1277 223 -34.9323 224 -35.1306 225 -34.9720
226 -35.0249 227 -35.0890 228 -34.9726 229 -35.0960 230 -35.0440
231 -35.0237 232 -34.9487 233 -35.1332 234 -35.0040
E-fermi : 0.2897 XC(G=0): -8.4377 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2232 2.00000
2 -19.0678 2.00000
3 -19.0509 2.00000
4 -19.0185 2.00000
5 -18.9957 2.00000
6 -18.9744 2.00000
7 -18.9425 2.00000
8 -18.8971 2.00000
9 -18.8759 2.00000
10 -18.8607 2.00000
11 -18.8477 2.00000
12 -18.8421 2.00000
13 -18.8100 2.00000
14 -18.8001 2.00000
15 -18.7759 2.00000
16 -18.7392 2.00000
17 -18.7198 2.00000
18 -18.7063 2.00000
19 -18.6951 2.00000
20 -18.6698 2.00000
21 -18.6638 2.00000
22 -18.6459 2.00000
23 -18.6173 2.00000
24 -18.5832 2.00000
25 -18.5735 2.00000
26 -18.5590 2.00000
27 -18.5149 2.00000
28 -18.4713 2.00000
29 -18.4356 2.00000
30 -18.4260 2.00000
31 -18.3978 2.00000
32 -18.3609 2.00000
33 -18.3483 2.00000
34 -18.3228 2.00000
35 -18.3039 2.00000
36 -18.2620 2.00000
37 -18.2387 2.00000
38 -18.2191 2.00000
39 -18.1983 2.00000
40 -18.1285 2.00000
41 -18.1143 2.00000
42 -18.1054 2.00000
43 -18.0468 2.00000
44 -18.0151 2.00000
45 -17.9894 2.00000
46 -17.9672 2.00000
47 -17.9314 2.00000
48 -17.9004 2.00000
49 -17.8850 2.00000
50 -17.8738 2.00000
51 -17.8409 2.00000
52 -17.8361 2.00000
53 -17.7933 2.00000
54 -17.7757 2.00000
55 -17.7715 2.00000
56 -17.7531 2.00000
57 -17.7463 2.00000
58 -17.7319 2.00000
59 -17.7133 2.00000
60 -17.6958 2.00000
61 -17.6884 2.00000
62 -17.6505 2.00000
63 -17.6377 2.00000
64 -17.6236 2.00000
65 -17.5951 2.00000
66 -17.5900 2.00000
67 -17.5410 2.00000
68 -17.4838 2.00000
69 -17.4674 2.00000
70 -17.4431 2.00000
71 -17.4333 2.00000
72 -17.4105 2.00000
73 -17.3907 2.00000
74 -17.3767 2.00000
75 -17.3627 2.00000
76 -17.3517 2.00000
77 -17.3475 2.00000
78 -17.3413 2.00000
79 -17.3284 2.00000
80 -17.3233 2.00000
81 -17.3151 2.00000
82 -17.3019 2.00000
83 -17.2962 2.00000
84 -17.2947 2.00000
85 -17.2857 2.00000
86 -17.2820 2.00000
87 -17.2768 2.00000
88 -17.2681 2.00000
89 -17.2616 2.00000
90 -17.2594 2.00000
91 -17.2562 2.00000
92 -17.2463 2.00000
93 -17.2460 2.00000
94 -17.2386 2.00000
95 -17.2351 2.00000
96 -17.2262 2.00000
97 -17.2222 2.00000
98 -17.2206 2.00000
99 -17.2134 2.00000
100 -17.2060 2.00000
101 -17.2048 2.00000
102 -17.2005 2.00000
103 -17.1966 2.00000
104 -17.1899 2.00000
105 -17.1847 2.00000
106 -17.1763 2.00000
107 -17.1746 2.00000
108 -17.1664 2.00000
109 -17.1652 2.00000
110 -17.1620 2.00000
111 -17.1582 2.00000
112 -17.1507 2.00000
113 -17.1492 2.00000
114 -17.1438 2.00000
115 -17.1356 2.00000
116 -17.1349 2.00000
117 -17.1278 2.00000
118 -17.1215 2.00000
119 -17.1163 2.00000
120 -17.1112 2.00000
121 -17.1050 2.00000
122 -17.1025 2.00000
123 -17.0972 2.00000
124 -17.0936 2.00000
125 -17.0912 2.00000
126 -17.0814 2.00000
127 -17.0722 2.00000
128 -17.0685 2.00000
129 -17.0633 2.00000
130 -17.0407 2.00000
131 -17.0368 2.00000
132 -17.0322 2.00000
133 -17.0035 2.00000
134 -16.9418 2.00000
135 -16.9018 2.00000
136 -10.4841 2.00000
137 -10.4801 2.00000
138 -10.4326 2.00000
139 -10.4231 2.00000
140 -10.3585 2.00000
141 -10.3031 2.00000
142 -10.2980 2.00000
143 -10.2633 2.00000
144 -10.2514 2.00000
145 -9.1970 2.00000
146 -8.7577 2.00000
147 -8.7260 2.00000
148 -8.6914 2.00000
149 -8.6429 2.00000
150 -8.5789 2.00000
151 -8.5302 2.00000
152 -8.4112 2.00000
153 -8.3793 2.00000
154 -8.3382 2.00000
155 -8.3293 2.00000
156 -8.2988 2.00000
157 -8.2838 2.00000
158 -8.2231 2.00000
159 -8.1812 2.00000
160 -8.1563 2.00000
161 -8.1305 2.00000
162 -8.0946 2.00000
163 -8.0511 2.00000
164 -7.9606 2.00000
165 -7.9161 2.00000
166 -7.8646 2.00000
167 -7.8529 2.00000
168 -7.8489 2.00000
169 -7.8200 2.00000
170 -7.7336 2.00000
171 -7.6998 2.00000
172 -7.6541 2.00000
173 -7.5822 2.00000
174 -7.5363 2.00000
175 -7.4652 2.00000
176 -7.2776 2.00000
177 -7.2379 2.00000
178 -7.2150 2.00000
179 -7.1834 2.00000
180 -7.1316 2.00000
181 -7.1016 2.00000
182 -7.0784 2.00000
183 -7.0353 2.00000
184 -6.9450 2.00000
185 -6.9201 2.00000
186 -6.6809 2.00000
187 -6.6045 2.00000
188 -6.5989 2.00000
189 -6.5440 2.00000
190 -6.4919 2.00000
191 -6.4645 2.00000
192 -6.4574 2.00000
193 -6.4343 2.00000
194 -6.4114 2.00000
195 -6.3952 2.00000
196 -6.3685 2.00000
197 -6.2791 2.00000
198 -6.2550 2.00000
199 -6.2395 2.00000
200 -6.2041 2.00000
201 -6.1674 2.00000
202 -6.0967 2.00000
203 -6.0727 2.00000
204 -6.0548 2.00000
205 -6.0405 2.00000
206 -6.0191 2.00000
207 -5.9691 2.00000
208 -5.9337 2.00000
209 -5.9158 2.00000
210 -5.8833 2.00000
211 -5.7985 2.00000
212 -5.7562 2.00000
213 -5.7091 2.00000
214 -5.7033 2.00000
215 -5.6705 2.00000
216 -5.6005 2.00000
217 -5.4873 2.00000
218 -5.4634 2.00000
219 -5.4350 2.00000
220 -5.3956 2.00000
221 -5.3781 2.00000
222 -5.3562 2.00000
223 -5.3518 2.00000
224 -5.3458 2.00000
225 -5.3273 2.00000
226 -5.3080 2.00000
227 -5.2975 2.00000
228 -5.2833 2.00000
229 -5.2681 2.00000
230 -5.2534 2.00000
231 -5.2394 2.00000
232 -5.2273 2.00000
233 -5.2254 2.00000
234 -5.2166 2.00000
235 -5.2067 2.00000
236 -5.2004 2.00000
237 -5.1924 2.00000
238 -5.1854 2.00000
239 -5.1679 2.00000
240 -5.1525 2.00000
241 -5.1409 2.00000
242 -5.1335 2.00000
243 -5.1290 2.00000
244 -5.1220 2.00000
245 -5.1096 2.00000
246 -5.1035 2.00000
247 -5.0925 2.00000
248 -5.0885 2.00000
249 -5.0823 2.00000
250 -5.0700 2.00000
251 -5.0639 2.00000
252 -5.0567 2.00000
253 -5.0451 2.00000
254 -5.0379 2.00000
255 -5.0318 2.00000
256 -5.0209 2.00000
257 -5.0106 2.00000
258 -4.9984 2.00000
259 -4.9865 2.00000
260 -4.9840 2.00000
261 -4.9814 2.00000
262 -4.9657 2.00000
263 -4.9591 2.00000
264 -4.9516 2.00000
265 -4.9401 2.00000
266 -4.9298 2.00000
267 -4.9216 2.00000
268 -4.9035 2.00000
269 -4.8959 2.00000
270 -4.8852 2.00000
271 -4.8806 2.00000
272 -4.8690 2.00000
273 -4.8590 2.00000
274 -4.8423 2.00000
275 -4.8335 2.00000
276 -4.8011 2.00000
277 -4.7875 2.00000
278 -4.7601 2.00000
279 -4.7393 2.00000
280 -3.7532 2.00000
281 -3.6802 2.00000
282 -3.6165 2.00000
283 -3.6065 2.00000
284 -3.5718 2.00000
285 -3.5292 2.00000
286 -3.5031 2.00000
287 -3.4808 2.00000
288 -3.4438 2.00000
289 -3.4284 2.00000
290 -3.3776 2.00000
291 -3.3625 2.00000
292 -3.3313 2.00000
293 -3.3203 2.00000
294 -3.3057 2.00000
295 -3.2592 2.00000
296 -3.2564 2.00000
297 -3.2058 2.00000
298 -3.0496 2.00000
299 -3.0405 2.00000
300 -3.0318 2.00000
301 -3.0086 2.00000
302 -2.9910 2.00000
303 -2.9824 2.00000
304 -2.9747 2.00000
305 -2.9404 2.00000
306 -2.9377 2.00000
307 -2.9286 2.00000
308 -2.9160 2.00000
309 -2.9086 2.00000
310 -2.9009 2.00000
311 -2.8960 2.00000
312 -2.8846 2.00000
313 -2.8743 2.00000
314 -2.8679 2.00000
315 -2.8479 2.00000
316 -2.8397 2.00000
317 -2.8155 2.00000
318 -2.8128 2.00000
319 -2.7910 2.00000
320 -2.7856 2.00000
321 -2.7588 2.00000
322 -2.7414 2.00000
323 -2.7342 2.00000
324 -2.7288 2.00000
325 -2.7026 2.00000
326 -2.6947 2.00000
327 -2.6816 2.00000
328 -2.6611 2.00000
329 -2.6520 2.00000
330 -2.6295 2.00000
331 -2.6233 2.00000
332 -2.6055 2.00000
333 -2.5972 2.00000
334 -2.5885 2.00000
335 -2.5755 2.00000
336 -2.5617 2.00000
337 -2.5492 2.00000
338 -2.5397 2.00000
339 -2.5150 2.00000
340 -2.5062 2.00000
341 -2.5040 2.00000
342 -2.4928 2.00000
343 -2.4870 2.00000
344 -2.4693 2.00000
345 -2.4591 2.00000
346 -2.4535 2.00000
347 -2.4384 2.00000
348 -2.4338 2.00000
349 -2.4222 2.00000
350 -2.4046 2.00000
351 -2.3930 2.00000
352 -2.3847 2.00000
353 -2.3796 2.00000
354 -2.3686 2.00000
355 -2.3566 2.00000
356 -2.3432 2.00000
357 -2.3331 2.00000
358 -2.3284 2.00000
359 -2.3158 2.00000
360 -2.3064 2.00000
361 -2.2962 2.00000
362 -2.2876 2.00000
363 -2.2659 2.00000
364 -2.2553 2.00000
365 -2.2417 2.00000
366 -2.2295 2.00000
367 -2.2122 2.00000
368 -2.1925 2.00000
369 -2.1763 2.00000
370 -2.1605 2.00000
371 -2.1513 2.00000
372 -2.1361 2.00000
373 -2.1312 2.00000
374 -2.1166 2.00000
375 -2.1113 2.00000
376 -2.1004 2.00000
377 -2.0947 2.00000
378 -2.0839 2.00000
379 -2.0783 2.00000
380 -2.0631 2.00000
381 -2.0508 2.00000
382 -2.0451 2.00000
383 -2.0338 2.00000
384 -2.0291 2.00000
385 -2.0121 2.00000
386 -2.0061 2.00000
387 -1.9986 2.00000
388 -1.9864 2.00000
389 -1.9808 2.00000
390 -1.9741 2.00000
391 -1.9502 2.00000
392 -1.9432 2.00000
393 -1.9390 2.00000
394 -1.9237 2.00000
395 -1.9130 2.00000
396 -1.9013 2.00000
397 -1.8909 2.00000
398 -1.8784 2.00000
399 -1.8593 2.00000
400 -1.8558 2.00000
401 -1.8540 2.00000
402 -1.8487 2.00000
403 -1.8331 2.00000
404 -1.8300 2.00000
405 -1.8214 2.00000
406 -1.8122 2.00000
407 -1.8090 2.00000
408 -1.7984 2.00000
409 -1.7807 2.00000
410 -1.7677 2.00000
411 -1.7677 2.00000
412 -1.7617 2.00000
413 -1.7495 2.00000
414 -1.7361 2.00000
415 -1.7289 2.00000
416 -1.7087 2.00000
417 -1.7013 2.00000
418 -1.6879 2.00000
419 -1.6821 2.00000
420 -1.6766 2.00000
421 -1.6680 2.00000
422 -1.6589 2.00000
423 -1.6493 2.00000
424 -1.6341 2.00000
425 -1.6300 2.00000
426 -1.6188 2.00000
427 -1.6069 2.00000
428 -1.6034 2.00000
429 -1.5983 2.00000
430 -1.5858 2.00000
431 -1.5750 2.00000
432 -1.5676 2.00000
433 -1.5631 2.00000
434 -1.5544 2.00000
435 -1.5498 2.00000
436 -1.5295 2.00000
437 -1.5190 2.00000
438 -1.5034 2.00000
439 -1.4956 2.00000
440 -1.4735 2.00000
441 -1.4646 2.00000
442 -1.4574 2.00000
443 -1.4508 2.00000
444 -1.4246 2.00000
445 -1.4114 2.00000
446 -1.4066 2.00000
447 -1.3985 2.00000
448 -1.3756 2.00000
449 -1.3674 2.00000
450 -1.3636 2.00000
451 -1.3593 2.00000
452 -1.3508 2.00000
453 -1.3380 2.00000
454 -1.3230 2.00000
455 -1.3163 2.00000
456 -1.3156 2.00000
457 -1.2928 2.00000
458 -1.2899 2.00000
459 -1.2828 2.00000
460 -1.2576 2.00000
461 -1.2566 2.00000
462 -1.2429 2.00000
463 -1.2221 2.00000
464 -1.2175 2.00000
465 -1.2137 2.00000
466 -1.2009 2.00000
467 -1.1957 2.00000
468 -1.1792 2.00000
469 -1.1724 2.00000
470 -1.1481 2.00000
471 -1.1396 2.00000
472 -1.1246 2.00000
473 -1.1181 2.00000
474 -1.0994 2.00000
475 -1.0863 2.00000
476 -1.0801 2.00000
477 -1.0709 2.00000
478 -1.0573 2.00000
479 -1.0410 2.00000
480 -1.0209 2.00000
481 -0.9969 2.00000
482 -0.9932 2.00000
483 -0.9723 2.00000
484 -0.9679 2.00000
485 -0.9574 2.00000
486 -0.9410 2.00000
487 -0.9243 2.00000
488 -0.9079 2.00000
489 -0.9056 2.00000
490 -0.8982 2.00000
491 -0.8856 2.00000
492 -0.8834 2.00000
493 -0.8695 2.00000
494 -0.8630 2.00000
495 -0.8531 2.00000
496 -0.8341 2.00000
497 -0.8283 2.00000
498 -0.8187 2.00000
499 -0.8111 2.00000
500 -0.8022 2.00000
501 -0.7865 2.00000
502 -0.7840 2.00000
503 -0.7750 2.00000
504 -0.7560 2.00000
505 -0.7418 2.00000
506 -0.7387 2.00000
507 -0.7323 2.00000
508 -0.7249 2.00000
509 -0.7080 2.00000
510 -0.7032 2.00000
511 -0.6927 2.00000
512 -0.6872 2.00000
513 -0.6761 2.00000
514 -0.6715 2.00000
515 -0.6578 2.00000
516 -0.6537 2.00000
517 -0.6371 2.00000
518 -0.6304 2.00000
519 -0.6156 2.00000
520 -0.6100 2.00000
521 -0.5974 2.00000
522 -0.5726 2.00000
523 -0.5715 2.00000
524 -0.5623 2.00000
525 -0.5418 2.00000
526 -0.5384 2.00000
527 -0.5263 2.00000
528 -0.5221 2.00000
529 -0.5159 2.00000
530 -0.5044 2.00000
531 -0.4826 2.00000
532 -0.4784 2.00000
533 -0.4623 2.00000
534 -0.4539 2.00000
535 -0.4390 2.00000
536 -0.4311 2.00000
537 -0.4164 2.00001
538 -0.4025 2.00001
539 -0.3973 2.00001
540 -0.3855 2.00002
541 -0.3772 2.00003
542 -0.3619 2.00004
543 -0.3481 2.00006
544 -0.3392 2.00008
545 -0.3242 2.00013
546 -0.3178 2.00015
547 -0.3104 2.00019
548 -0.2969 2.00027
549 -0.2896 2.00033
550 -0.2797 2.00043
551 -0.2701 2.00055
552 -0.2603 2.00071
553 -0.2398 2.00117
554 -0.2318 2.00141
555 -0.2268 2.00159
556 -0.1959 2.00318
557 -0.1884 2.00372
558 -0.1841 2.00407
559 -0.1538 2.00744
560 -0.1359 2.01034
561 -0.1088 2.01637
562 -0.0828 2.02430
563 -0.0780 2.02597
564 -0.0744 2.02731
565 -0.0465 2.03877
566 -0.0412 2.04115
567 -0.0227 2.04966
568 -0.0010 2.05932
569 0.0139 2.06501
570 0.0675 2.06629
571 0.0872 2.05275
572 0.0990 2.03919
573 0.1344 1.96777
574 0.1497 1.91992
575 0.1746 1.81754
576 0.1874 1.75274
577 5.6956 0.00000
578 6.6924 0.00000
579 6.7156 0.00000
580 6.7334 0.00000
581 6.7719 0.00000
582 6.8330 0.00000
583 6.8891 0.00000
584 7.3458 0.00000
585 7.4123 0.00000
586 7.4340 0.00000
587 7.4652 0.00000
588 7.4743 0.00000
589 7.5055 0.00000
590 7.5147 0.00000
591 7.5237 0.00000
592 7.5462 0.00000
593 7.5680 0.00000
594 7.5948 0.00000
595 7.6635 0.00000
596 7.8649 0.00000
597 7.9239 0.00000
598 7.9750 0.00000
599 7.9898 0.00000
600 8.0278 0.00000
601 8.0676 0.00000
602 8.0868 0.00000
603 8.1147 0.00000
604 8.1449 0.00000
605 8.1584 0.00000
606 8.1943 0.00000
607 8.2297 0.00000
608 8.2444 0.00000
609 8.2684 0.00000
610 8.3152 0.00000
611 8.3309 0.00000
612 8.3594 0.00000
613 8.3727 0.00000
614 8.4157 0.00000
615 8.4518 0.00000
616 8.4601 0.00000
617 8.5018 0.00000
618 8.5112 0.00000
619 8.5291 0.00000
620 8.5782 0.00000
621 8.5887 0.00000
622 8.6187 0.00000
623 8.6304 0.00000
624 8.6450 0.00000
625 8.6788 0.00000
626 8.7036 0.00000
627 8.7272 0.00000
628 8.7558 0.00000
629 8.7717 0.00000
630 8.7949 0.00000
631 8.7981 0.00000
632 8.8152 0.00000
633 8.8496 0.00000
634 8.8728 0.00000
635 8.8871 0.00000
636 8.9017 0.00000
637 8.9215 0.00000
638 8.9500 0.00000
639 8.9714 0.00000
640 8.9863 0.00000
641 8.9959 0.00000
642 9.0124 0.00000
643 9.0530 0.00000
644 9.0709 0.00000
645 9.0787 0.00000
646 9.0861 0.00000
647 9.0975 0.00000
648 9.1320 0.00000
649 9.1445 0.00000
650 9.1648 0.00000
651 9.1751 0.00000
652 9.1991 0.00000
653 9.2062 0.00000
654 9.2266 0.00000
655 9.2439 0.00000
656 9.2448 0.00000
657 9.2705 0.00000
658 9.2856 0.00000
659 9.2962 0.00000
660 9.3067 0.00000
661 9.3300 0.00000
662 9.3444 0.00000
663 9.3529 0.00000
664 9.3615 0.00000
665 9.3698 0.00000
666 9.3898 0.00000
667 9.4176 0.00000
668 9.4252 0.00000
669 9.4422 0.00000
670 9.4618 0.00000
671 9.4819 0.00000
672 9.4852 0.00000
673 9.5077 0.00000
674 9.5124 0.00000
675 9.5237 0.00000
676 9.5373 0.00000
677 9.5541 0.00000
678 9.5698 0.00000
679 9.5770 0.00000
680 9.6059 0.00000
681 9.6127 0.00000
682 9.6176 0.00000
683 9.6366 0.00000
684 9.6510 0.00000
685 9.6612 0.00000
686 9.6655 0.00000
687 9.6822 0.00000
688 9.7028 0.00000
689 9.7147 0.00000
690 9.7240 0.00000
691 9.7474 0.00000
692 9.7579 0.00000
693 9.7627 0.00000
694 9.7720 0.00000
695 9.7980 0.00000
696 9.8105 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.903 26.376 -0.000 -0.002 -0.001 -0.000 -0.004 -0.001
26.376 36.809 -0.000 -0.003 -0.001 -0.000 -0.005 -0.002
-0.000 -0.000 4.236 -0.000 0.000 7.898 -0.000 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.000 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.235 0.000 -0.000 7.897
-0.000 -0.000 7.898 -0.000 0.000 14.736 -0.001 0.001
-0.004 -0.005 -0.000 7.898 -0.000 -0.001 14.736 -0.000
-0.001 -0.002 0.000 -0.000 7.897 0.001 -0.000 14.734
total augmentation occupancy for first ion, spin component: 1
13.221 -6.997 0.192 0.196 0.133 -0.076 -0.078 -0.053
-6.997 3.832 -0.121 -0.113 -0.085 0.045 0.044 0.032
0.192 -0.121 6.041 0.048 -0.222 -1.989 -0.014 0.086
0.196 -0.113 0.048 6.464 -0.131 -0.014 -2.161 0.047
0.133 -0.085 -0.222 -0.131 5.734 0.086 0.047 -1.872
-0.076 0.045 -1.989 -0.014 0.086 0.675 0.005 -0.033
-0.078 0.044 -0.014 -2.161 0.047 0.005 0.742 -0.017
-0.053 0.032 0.086 0.047 -1.872 -0.033 -0.017 0.631
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13821.22364-13513.60776-11148.03261 170.90902 367.84413 155.92146
Hartree 9380.25698 9486.66814 10055.56849 73.21752 180.15821 65.18407
E(xc) -5307.50070 -5306.87917 -5304.21204 0.15928 0.32191 0.14027
Local -12382.47241-12751.98419-15485.76182 -237.14125 -525.75160 -208.18434
n-local -1147.59235 -1148.95846 -1061.80604 3.60465 3.91151 1.69580
augment 587.80049 586.53509 567.36351 -0.77207 -1.65186 -0.91279
Kinetic 21242.82629 21196.93725 20843.91706 -12.48489 -38.32860 -19.23472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2593358 -22.6430921 -104.3174572 -2.5077299 -13.4963038 -5.3902389
in kB -9.6607096 -11.3580416 -52.3268648 -1.2579069 -6.7699049 -2.7038073
external PRESSURE = -24.4485387 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.155E+01 -.119E+02 0.118E+02 0.181E+01 0.121E+02 -.109E+02 -.137E+00 -.318E+00 -.903E+00 -.412E-03 0.862E-02 0.122E-01
0.618E+01 -.740E+01 -.107E+01 -.723E+01 0.873E+01 0.189E+01 0.997E+00 -.134E+01 -.694E+00 -.118E-02 -.856E-03 -.621E-02
0.461E+01 -.364E+00 0.212E+01 -.451E+01 0.523E+00 -.211E+01 -.814E-01 -.178E+00 -.888E-01 -.548E-02 0.264E-02 0.319E-02
0.168E+02 -.174E+01 -.126E+02 -.168E+02 0.182E+01 0.120E+02 -.256E-01 -.209E-01 0.685E+00 -.531E-02 -.326E-02 -.601E-02
0.465E+02 -.410E+01 0.409E+02 -.478E+02 0.239E+01 -.431E+02 0.123E+01 0.173E+01 0.220E+01 -.263E-02 -.568E-02 -.143E-01
0.782E+01 -.521E+02 0.413E+02 -.101E+02 0.539E+02 -.444E+02 0.229E+01 -.170E+01 0.324E+01 0.120E-02 0.229E-02 0.830E-02
-.806E+00 0.118E+02 0.913E+01 0.125E+01 -.105E+02 -.811E+01 -.512E+00 -.132E+01 -.100E+01 -.296E-02 -.214E-02 -.381E-02
-.619E+01 0.550E+02 -.228E+02 0.475E+01 -.587E+02 0.233E+02 0.135E+01 0.374E+01 -.535E+00 0.370E-02 0.274E-02 0.788E-02
0.120E+01 0.599E+01 0.291E+01 -.160E+01 -.579E+01 -.285E+01 0.419E+00 -.308E+00 -.264E-01 -.431E-02 -.394E-02 0.769E-02
0.557E+02 0.137E+02 -.529E+02 -.570E+02 -.113E+02 0.548E+02 0.127E+01 -.241E+01 -.191E+01 -.239E-02 -.377E-02 -.952E-02
0.113E+02 0.468E+01 0.574E+01 -.104E+02 -.382E+01 -.554E+01 -.778E+00 -.681E+00 -.193E+00 -.437E-02 -.761E-02 -.213E-03
0.890E+01 -.110E+02 -.355E+01 -.957E+01 0.922E+01 0.289E+01 0.800E+00 0.186E+01 0.768E+00 -.494E-02 -.152E-02 -.347E-02
-.657E+02 0.210E+00 0.223E+02 0.690E+02 -.141E+00 -.225E+02 -.325E+01 -.268E+00 0.328E+00 -.269E-02 0.101E-02 -.931E-02
0.912E+01 0.145E+02 0.352E+00 -.890E+01 -.147E+02 -.543E+00 -.254E+00 0.132E+00 0.273E-01 -.856E-03 0.181E-02 0.883E-02
-.699E+01 0.643E+01 -.179E+01 0.695E+01 -.627E+01 0.108E+01 0.183E+00 0.348E-01 0.550E+00 -.739E-03 0.342E-02 0.120E-02
0.132E+02 -.677E+01 -.354E+01 -.133E+02 0.551E+01 0.346E+01 0.562E-01 0.142E+01 0.145E+00 0.168E-02 -.177E-02 0.451E-02
-.528E+02 0.795E+01 0.249E+02 0.562E+02 -.725E+01 -.263E+02 -.349E+01 -.703E+00 0.162E+01 -.503E-03 -.605E-02 0.752E-02
0.417E+02 -.121E-01 -.413E+02 -.440E+02 0.234E+01 0.441E+02 0.219E+01 -.243E+01 -.286E+01 -.565E-03 0.511E-02 -.155E-02
-.516E+01 0.256E+00 -.821E+01 0.444E+01 -.244E+00 0.702E+01 0.756E+00 0.775E-01 0.113E+01 -.154E-02 0.702E-02 0.977E-02
0.237E+02 0.391E+00 -.419E+01 -.222E+02 -.116E+01 0.306E+01 -.143E+01 0.790E+00 0.999E+00 -.110E-02 0.325E-02 0.352E-02
-.498E+02 0.628E+01 0.267E+02 0.540E+02 -.515E+01 -.272E+02 -.416E+01 -.116E+01 0.529E+00 -.119E-02 0.256E-02 -.833E-02
0.488E+02 0.210E+01 -.420E+02 -.506E+02 0.460E+00 0.441E+02 0.182E+01 -.265E+01 -.212E+01 0.692E-03 -.424E-02 -.605E-03
-.124E+01 -.988E+01 0.780E+00 0.587E+00 0.995E+01 -.163E+01 0.548E+00 -.123E+00 0.818E+00 -.168E-03 -.126E-02 -.621E-02
0.825E+01 -.471E+01 -.233E+01 -.780E+01 0.349E+01 0.277E+01 -.551E+00 0.121E+01 -.689E+00 0.292E-02 -.971E-03 -.435E-02
0.937E+01 -.140E+02 0.142E+02 -.842E+01 0.137E+02 -.136E+02 -.836E+00 0.270E+00 -.549E+00 0.122E-02 0.423E-02 0.833E-02
-.120E+02 -.324E+00 0.301E+01 0.111E+02 0.737E+00 -.207E+01 0.931E+00 -.396E+00 -.986E+00 0.559E-02 -.292E-03 -.301E-02
0.474E+01 0.170E+01 0.857E+01 -.499E+01 -.195E+01 -.866E+01 0.324E+00 0.304E+00 0.311E+00 -.646E-03 -.250E-02 0.549E-04
0.362E+01 0.452E+01 0.442E+01 -.306E+01 -.410E+01 -.462E+01 -.578E+00 -.463E+00 0.240E+00 0.537E-02 -.425E-02 -.355E-02
0.134E+02 -.930E+01 -.961E+01 -.123E+02 0.994E+01 0.942E+01 -.117E+01 -.565E+00 0.221E+00 0.322E-02 -.452E-02 -.770E-02
0.106E+01 -.496E+02 0.538E+02 -.375E+01 0.511E+02 -.560E+02 0.282E+01 -.149E+01 0.213E+01 -.167E-02 0.241E-02 0.499E-02
0.124E+02 0.108E+02 -.200E+01 -.120E+02 -.106E+02 0.312E+01 -.622E+00 -.573E-01 -.100E+01 0.250E-02 -.188E-02 -.243E-02
0.102E+01 0.592E+02 -.300E+02 -.195E+01 -.633E+02 0.301E+02 0.832E+00 0.421E+01 -.855E-01 0.209E-02 0.110E-02 0.461E-02
-.385E+01 0.110E+01 -.155E+01 0.336E+01 -.110E+01 0.969E+00 0.584E+00 -.376E-02 0.657E+00 -.567E-03 -.325E-02 0.542E-03
0.818E+01 0.954E+01 -.431E+01 -.679E+01 -.886E+01 0.309E+01 -.143E+01 -.699E+00 0.119E+01 0.491E-02 -.602E-02 -.391E-02
-.198E+02 0.108E+02 -.351E+02 0.223E+02 -.125E+02 0.384E+02 -.246E+01 0.189E+01 -.327E+01 -.281E-02 -.433E-02 -.295E-02
0.490E+02 -.105E+02 0.253E+02 -.530E+02 0.857E+01 -.265E+02 0.391E+01 0.203E+01 0.123E+01 0.461E-02 0.152E-02 -.492E-03
-.516E+01 0.657E+01 -.203E+01 0.383E+01 -.721E+01 0.160E+01 0.127E+01 0.604E+00 0.572E+00 0.290E-02 0.728E-03 -.189E-02
-.924E+01 0.155E+02 -.870E+01 0.882E+01 -.157E+02 0.839E+01 0.496E+00 0.210E+00 0.191E+00 0.283E-02 0.457E-03 0.739E-02
0.149E+02 0.103E+01 -.193E+01 -.145E+02 -.102E+01 0.224E+01 -.394E+00 0.468E-01 -.427E+00 0.241E-02 0.366E-02 0.137E-02
0.215E+01 0.459E+01 -.189E+01 -.200E+01 -.505E+01 0.194E+01 -.205E+00 0.482E+00 -.871E-01 0.406E-03 -.202E-03 0.169E-02
0.724E+01 -.562E+01 -.378E+01 -.721E+01 0.416E+01 0.357E+01 -.737E-01 0.146E+01 0.268E+00 0.246E-04 0.114E-02 0.226E-02
-.453E+01 0.349E+01 0.112E+02 0.434E+01 -.377E+01 -.107E+02 0.112E+00 0.190E+00 -.607E+00 0.338E-02 0.536E-02 0.864E-03
-.754E+00 0.415E+01 0.653E+01 -.397E+00 -.302E+01 -.629E+01 0.106E+01 -.122E+01 -.251E+00 -.728E-04 0.598E-02 0.456E-02
0.910E+01 0.684E+01 -.808E+01 -.773E+01 -.644E+01 0.729E+01 -.143E+01 -.339E+00 0.735E+00 0.204E-02 0.348E-02 0.456E-02
0.952E+01 0.224E+01 0.302E+00 -.883E+01 -.202E+01 -.661E+00 -.625E+00 -.250E+00 0.445E+00 0.188E-02 0.339E-02 -.220E-02
-.174E+01 0.589E+01 0.122E+01 0.240E+01 -.620E+01 -.114E+01 -.574E+00 0.354E+00 0.991E-02 -.165E-02 -.380E-02 -.291E-02
0.317E+01 -.145E+02 -.268E+01 -.318E+01 0.143E+02 0.265E+01 -.647E-02 0.501E-01 -.231E-01 0.216E-02 -.231E-02 -.463E-02
-.479E+01 -.976E+01 0.188E+01 0.496E+01 0.958E+01 -.809E+00 -.602E-01 0.240E+00 -.110E+01 -.942E-04 0.159E-04 -.604E-02
-.392E+01 -.124E+02 0.959E+01 0.465E+01 0.127E+02 -.924E+01 -.739E+00 -.312E+00 -.345E+00 0.287E-03 0.871E-02 0.131E-01
-.639E+02 0.215E+01 -.259E+02 0.675E+02 -.299E+01 0.271E+02 -.358E+01 0.749E+00 -.122E+01 -.445E-02 0.291E-02 -.912E-02
-.568E+01 -.217E+01 0.909E+01 0.593E+01 0.216E+01 -.894E+01 -.391E+00 -.820E-01 -.169E+00 0.797E-02 0.596E-03 0.515E-02
-.115E+02 0.252E+00 0.574E+00 0.116E+02 -.111E+01 -.398E+00 -.181E+00 0.832E+00 -.154E+00 -.116E-02 -.271E-02 -.239E-02
-.578E+01 -.647E+01 -.118E+02 0.712E+01 0.655E+01 0.111E+02 -.134E+01 0.675E-02 0.649E+00 0.232E-02 -.434E-02 -.129E-01
-.970E+01 -.576E+02 0.410E+02 0.713E+01 0.588E+02 -.435E+02 0.254E+01 -.120E+01 0.249E+01 -.302E-04 0.538E-02 0.104E-01
-.142E+01 0.179E+02 -.108E+01 0.156E+01 -.171E+02 0.276E+01 -.206E+00 -.837E+00 -.155E+01 -.177E-02 -.314E-02 -.587E-02
-.205E+02 0.519E+02 -.310E+02 0.187E+02 -.555E+02 0.308E+02 0.179E+01 0.369E+01 0.240E+00 -.134E-02 0.517E-02 0.756E-02
-.734E+01 0.402E+01 0.272E+01 0.714E+01 -.412E+01 -.247E+01 0.155E+00 0.492E-01 -.158E+00 0.287E-02 -.544E-02 0.664E-02
-.159E+02 0.184E+02 -.121E+01 0.170E+02 -.178E+02 0.372E+00 -.948E+00 -.387E+00 0.899E+00 -.542E-02 -.774E-02 -.145E-01
0.117E+01 0.555E+01 0.957E+01 -.937E+00 -.466E+01 -.910E+01 -.146E+00 -.781E+00 -.490E+00 0.591E-02 -.819E-02 0.950E-03
-.124E+02 -.302E+01 0.549E+01 0.116E+02 0.227E+01 -.550E+01 0.733E+00 0.871E+00 -.113E-01 0.249E-02 -.265E-02 -.229E-02
-.226E+02 -.823E+01 -.739E+01 0.211E+02 0.666E+01 0.701E+01 0.142E+01 0.160E+01 0.390E+00 0.173E-02 0.893E-03 -.729E-02
-.866E+01 0.140E+02 0.144E+01 0.847E+01 -.139E+02 -.110E+01 0.254E+00 -.123E+00 -.389E+00 0.387E-03 0.762E-03 0.123E-01
-.485E+01 0.392E+01 -.207E+01 0.496E+01 -.328E+01 0.249E+01 -.881E-01 -.714E+00 -.501E+00 -.674E-03 0.324E-02 -.206E-02
-.494E+01 0.996E+01 -.963E+01 0.547E+01 -.942E+01 0.939E+01 -.539E+00 -.420E+00 0.135E+00 -.235E-02 -.460E-02 0.302E-02
-.571E+02 -.205E+01 0.209E+02 0.610E+02 0.329E+01 -.217E+02 -.378E+01 -.125E+01 0.840E+00 -.756E-03 -.430E-02 0.532E-02
-.200E+02 0.833E+00 0.632E+01 0.198E+02 -.631E+00 -.586E+01 0.211E+00 -.190E+00 -.461E+00 -.362E-02 0.381E-02 -.559E-02
-.129E+02 -.665E+01 0.185E+01 0.122E+02 0.632E+01 -.211E+01 0.682E+00 0.416E+00 0.191E+00 0.234E-02 0.881E-02 0.107E-01
0.185E+01 0.411E+01 -.846E+00 -.523E+00 -.283E+01 0.146E+01 -.136E+01 -.126E+01 -.760E+00 0.381E-03 0.512E-02 0.917E-02
-.698E+01 -.788E+01 -.241E+01 0.744E+01 0.764E+01 0.252E+01 -.509E+00 0.188E+00 -.898E-01 0.237E-03 0.371E-02 -.565E-02
0.207E+02 -.916E+01 -.355E+02 -.224E+02 0.107E+02 0.387E+02 0.177E+01 -.156E+01 -.309E+01 0.108E-02 -.584E-02 0.368E-03
-.291E+01 -.130E+02 -.693E+01 0.302E+01 0.128E+02 0.614E+01 -.170E+00 0.101E+00 0.753E+00 -.263E-02 -.705E-03 -.957E-02
0.480E+01 0.869E+01 0.931E+01 -.357E+01 -.813E+01 -.847E+01 -.105E+01 -.645E+00 -.913E+00 -.281E-02 -.160E-02 -.661E-02
0.635E+01 -.562E+02 -.566E+02 -.817E+01 0.678E+02 0.704E+02 0.179E+01 -.117E+02 -.138E+02 -.235E-02 0.146E-01 0.148E-01
-.695E+01 0.233E+02 0.531E+02 0.136E+02 -.328E+02 -.685E+02 -.671E+01 0.965E+01 0.154E+02 -.389E-02 -.375E-03 -.750E-02
-.109E+02 -.470E+02 0.785E+02 0.139E+02 0.588E+02 -.931E+02 -.295E+01 -.117E+02 0.146E+02 -.409E-02 0.112E-01 0.151E-01
0.395E+02 0.348E+02 -.101E+03 -.404E+02 -.449E+02 0.117E+03 0.899E+00 0.101E+02 -.159E+02 -.476E-02 -.855E-02 -.155E-01
0.646E+02 -.123E+02 0.779E+02 -.784E+02 0.161E+02 -.942E+02 0.138E+02 -.376E+01 0.163E+02 -.636E-02 -.222E-02 -.155E-02
0.537E+02 0.260E+02 -.836E+02 -.666E+02 -.323E+02 0.994E+02 0.130E+02 0.627E+01 -.157E+02 -.106E-01 -.544E-03 -.586E-02
-.278E+00 -.787E+02 -.544E+02 0.100E+02 0.924E+02 0.672E+02 -.976E+01 -.138E+02 -.128E+02 -.681E-03 -.564E-02 -.150E-01
-.431E+02 -.605E+02 -.313E+02 0.588E+02 0.699E+02 0.422E+02 -.156E+02 -.929E+01 -.109E+02 0.215E-03 -.518E-02 -.148E-01
0.237E+02 -.203E+02 0.674E+02 -.283E+02 0.264E+02 -.780E+02 0.462E+01 -.608E+01 0.106E+02 -.535E-02 -.990E-02 -.179E-01
0.791E+01 0.959E+02 -.701E+02 -.741E+01 -.110E+03 0.869E+02 -.498E+00 0.146E+02 -.167E+02 0.651E-03 0.724E-02 0.172E-01
0.485E+02 0.268E+02 0.346E+02 -.579E+02 -.280E+02 -.452E+02 0.943E+01 0.126E+01 0.105E+02 0.575E-02 -.410E-03 0.126E-02
0.309E+02 -.202E+02 -.670E+02 -.399E+02 0.290E+02 0.815E+02 0.901E+01 -.886E+01 -.144E+02 0.120E-02 0.272E-02 0.831E-02
-.401E+02 -.332E+01 -.444E+02 0.518E+02 -.243E+01 0.600E+02 -.118E+02 0.578E+01 -.156E+02 -.191E-03 0.931E-02 0.150E-01
-.319E+02 -.372E+02 0.892E+02 0.434E+02 0.386E+02 -.105E+03 -.115E+02 -.145E+01 0.155E+02 0.167E-02 0.997E-02 0.173E-01
-.236E+01 -.263E+02 -.521E+02 0.459E+01 0.362E+02 0.649E+02 -.225E+01 -.983E+01 -.128E+02 -.760E-02 -.239E-02 0.496E-02
0.232E+02 0.696E+02 0.609E+02 -.207E+02 -.839E+02 -.788E+02 -.248E+01 0.143E+02 0.180E+02 -.811E-02 -.569E-02 -.104E-01
0.450E+01 -.400E+02 0.668E+02 -.465E+01 0.517E+02 -.809E+02 0.184E+00 -.117E+02 0.141E+02 -.417E-02 -.122E-01 0.577E-02
0.333E+02 0.201E+02 -.828E+02 -.343E+02 -.311E+02 0.973E+02 0.925E+00 0.110E+02 -.145E+02 -.375E-02 0.603E-02 -.333E-02
0.440E+02 -.513E+02 0.804E+02 -.569E+02 0.629E+02 -.973E+02 0.129E+02 -.116E+02 0.169E+02 -.759E-02 -.427E-02 -.155E-02
0.573E+02 0.249E+02 -.875E+02 -.719E+02 -.306E+02 0.107E+03 0.144E+02 0.577E+01 -.192E+02 -.890E-02 -.467E-02 -.727E-02
-.105E+03 0.302E+02 0.804E+02 0.122E+03 -.327E+02 -.997E+02 -.164E+02 0.250E+01 0.193E+02 -.103E-01 -.497E-02 -.210E-01
-.270E+02 -.877E+01 -.143E+02 0.277E+02 0.155E+02 0.204E+02 -.678E+00 -.661E+01 -.624E+01 -.414E-02 -.146E-03 -.881E-02
0.107E+02 0.490E+02 0.686E+02 -.975E+01 -.611E+02 -.843E+02 -.903E+00 0.121E+02 0.157E+02 0.135E-02 0.182E-02 0.114E-01
0.358E+02 -.106E+02 0.510E+02 -.519E+02 0.157E+02 -.623E+02 0.162E+02 -.514E+01 0.112E+02 -.520E-02 0.645E-02 -.678E-02
0.477E+02 0.227E+02 -.862E+02 -.524E+02 -.335E+02 0.102E+03 0.463E+01 0.108E+02 -.155E+02 0.748E-03 -.842E-02 0.320E-02
0.658E+02 -.151E+02 0.668E+02 -.786E+02 0.199E+02 -.812E+02 0.128E+02 -.480E+01 0.144E+02 0.413E-02 0.319E-02 0.272E-02
0.399E+02 0.427E+02 -.566E+02 -.504E+02 -.519E+02 0.688E+02 0.106E+02 0.920E+01 -.121E+02 0.200E-02 0.911E-03 0.736E-02
-.310E+02 -.154E+02 -.651E+02 0.443E+02 0.221E+02 0.806E+02 -.134E+02 -.664E+01 -.155E+02 -.678E-02 -.336E-02 0.105E-01
-.404E+02 0.256E+02 0.707E+02 0.530E+02 -.290E+02 -.869E+02 -.126E+02 0.333E+01 0.162E+02 -.109E-02 -.168E-03 0.179E-01
-.249E+02 -.475E+02 -.433E+02 0.303E+02 0.593E+02 0.590E+02 -.545E+01 -.118E+02 -.158E+02 -.423E-02 -.108E-01 0.899E-02
-.106E+01 0.594E+02 0.507E+02 0.750E+01 -.721E+02 -.667E+02 -.645E+01 0.127E+02 0.160E+02 -.200E-02 0.437E-02 0.268E-02
0.288E+02 -.134E+02 0.600E+02 -.398E+02 0.193E+02 -.738E+02 0.111E+02 -.597E+01 0.137E+02 0.844E-03 0.248E-02 0.139E-01
0.319E+02 0.204E+02 -.589E+02 -.361E+02 -.294E+02 0.723E+02 0.425E+01 0.921E+01 -.133E+02 -.225E-02 0.308E-02 -.199E-02
0.723E+02 -.317E+02 0.850E+02 -.871E+02 0.396E+02 -.104E+03 0.149E+02 -.801E+01 0.191E+02 -.850E-03 0.713E-02 0.757E-02
0.473E+02 0.337E+02 -.680E+02 -.580E+02 -.409E+02 0.823E+02 0.108E+02 0.712E+01 -.143E+02 -.404E-02 0.590E-02 0.795E-02
-.855E+02 0.755E+01 0.750E+02 0.999E+02 -.917E+01 -.913E+02 -.145E+02 0.159E+01 0.163E+02 -.731E-02 0.548E-02 -.927E-02
-.580E+02 -.232E+02 -.269E+02 0.679E+02 0.293E+02 0.374E+02 -.988E+01 -.622E+01 -.105E+02 -.101E-03 0.493E-02 -.670E-02
-.168E+02 0.628E+02 0.636E+02 0.256E+02 -.788E+02 -.816E+02 -.865E+01 0.159E+02 0.181E+02 0.411E-02 -.279E-02 -.486E-02
0.644E+02 -.136E+02 0.500E+02 -.825E+02 0.172E+02 -.593E+02 0.182E+02 -.360E+01 0.921E+01 -.310E-02 0.453E-03 -.142E-01
-.248E+02 0.466E+01 -.641E+02 0.323E+02 -.164E+02 0.801E+02 -.749E+01 0.118E+02 -.159E+02 0.414E-02 0.104E-02 0.215E-02
0.540E+02 -.541E+02 0.600E+02 -.688E+02 0.633E+02 -.755E+02 0.149E+02 -.912E+01 0.155E+02 0.551E-02 -.273E-02 -.860E-02
0.531E+02 0.424E+02 -.718E+02 -.650E+02 -.519E+02 0.869E+02 0.121E+02 0.951E+01 -.150E+02 0.322E-02 -.276E-02 -.545E-02
-.589E+02 0.657E+02 0.512E+02 0.704E+02 -.801E+02 -.634E+02 -.116E+02 0.145E+02 0.121E+02 0.216E-02 -.118E-01 0.669E-02
0.106E+02 -.635E+02 -.594E+02 -.112E+02 0.766E+02 0.760E+02 0.669E+00 -.131E+02 -.167E+02 -.104E-03 0.843E-02 0.836E-02
-.632E+01 0.384E+02 0.754E+02 0.732E+01 -.515E+02 -.921E+02 -.105E+01 0.130E+02 0.168E+02 0.764E-02 -.197E-03 -.247E-02
-.106E+02 -.431E+02 0.848E+02 0.154E+02 0.545E+02 -.101E+03 -.478E+01 -.115E+02 0.157E+02 0.535E-03 0.341E-02 0.754E-02
0.719E+01 0.477E+02 -.674E+02 -.885E+01 -.603E+02 0.835E+02 0.163E+01 0.126E+02 -.160E+02 0.774E-02 -.109E-01 -.102E-01
0.359E+02 -.314E+02 0.732E+02 -.473E+02 0.390E+02 -.873E+02 0.115E+02 -.753E+01 0.140E+02 0.113E-01 -.368E-02 0.119E-03
0.467E+02 0.853E+01 -.618E+02 -.595E+02 -.969E+01 0.772E+02 0.127E+02 0.114E+01 -.154E+02 0.295E-02 -.600E-02 -.485E-02
-.445E+02 -.549E+02 -.775E+02 0.586E+02 0.667E+02 0.923E+02 -.142E+02 -.117E+02 -.148E+02 0.609E-02 -.632E-02 -.953E-02
-.207E+02 0.269E+02 0.487E+02 0.329E+02 -.380E+02 -.608E+02 -.122E+02 0.112E+02 0.120E+02 0.260E-02 -.355E-02 -.797E-02
-.121E+02 -.602E+02 -.789E+02 0.175E+02 0.716E+02 0.945E+02 -.540E+01 -.113E+02 -.156E+02 0.450E-02 -.611E-02 -.924E-02
0.272E+02 -.352E+02 0.449E+02 -.297E+02 0.442E+02 -.579E+02 0.256E+01 -.909E+01 0.130E+02 0.430E-02 -.827E-02 -.916E-02
-.882E+01 0.989E+02 -.745E+02 0.104E+02 -.114E+03 0.909E+02 -.159E+01 0.154E+02 -.164E+02 0.184E-02 0.489E-02 0.122E-01
0.352E+02 0.470E+02 0.277E+02 -.447E+02 -.521E+02 -.392E+02 0.956E+01 0.511E+01 0.114E+02 0.403E-03 -.248E-02 -.244E-02
0.265E+02 -.266E+02 -.640E+02 -.315E+02 0.407E+02 0.761E+02 0.513E+01 -.141E+02 -.119E+02 0.310E-02 0.157E-02 0.477E-02
-.464E+02 -.146E+02 -.412E+02 0.605E+02 0.115E+02 0.581E+02 -.142E+02 0.309E+01 -.168E+02 0.402E-03 0.728E-02 0.101E-01
-.723E+01 -.406E+02 0.859E+02 0.161E+02 0.433E+02 -.995E+02 -.894E+01 -.262E+01 0.134E+02 0.271E-02 0.495E-02 0.112E-01
-.370E+01 -.265E+02 -.471E+02 0.464E+01 0.376E+02 0.606E+02 -.920E+00 -.112E+02 -.135E+02 -.106E-02 -.721E-02 -.181E-02
-.314E+02 0.267E+02 0.826E+02 0.408E+02 -.348E+02 -.984E+02 -.934E+01 0.808E+01 0.157E+02 0.869E-02 -.608E-02 -.564E-02
0.280E+02 -.477E+02 0.564E+02 -.346E+02 0.612E+02 -.728E+02 0.666E+01 -.135E+02 0.164E+02 -.218E-02 -.845E-02 -.256E-02
0.246E+02 0.425E+02 -.346E+02 -.279E+02 -.539E+02 0.478E+02 0.336E+01 0.114E+02 -.133E+02 0.588E-02 0.718E-02 0.254E-02
0.750E+02 -.282E+02 0.717E+02 -.901E+02 0.367E+02 -.872E+02 0.151E+02 -.854E+01 0.154E+02 0.820E-02 -.571E-02 0.835E-04
-.363E+02 -.158E+00 -.847E+02 0.493E+02 0.295E+01 0.102E+03 -.130E+02 -.272E+01 -.176E+02 0.452E-02 -.718E-03 -.395E-02
-.199E+02 0.275E+02 0.710E+02 0.334E+02 -.296E+02 -.916E+02 -.136E+02 0.209E+01 0.205E+02 -.261E-03 -.334E-02 -.696E-02
0.598E+02 -.610E+01 -.393E+02 -.709E+02 0.158E+02 0.476E+02 0.112E+02 -.975E+01 -.833E+01 0.322E-02 0.108E-02 -.146E-02
-.261E+02 0.538E+02 0.621E+02 0.309E+02 -.669E+02 -.783E+02 -.482E+01 0.130E+02 0.163E+02 0.123E-02 0.205E-02 0.754E-02
0.675E+01 -.394E+02 0.627E+02 -.553E+01 0.530E+02 -.775E+02 -.125E+01 -.137E+02 0.147E+02 0.326E-02 0.721E-02 0.144E-02
0.282E+02 0.422E+02 -.747E+02 -.355E+02 -.540E+02 0.907E+02 0.732E+01 0.117E+02 -.160E+02 -.925E-04 -.673E-02 -.165E-02
0.417E+02 -.122E+02 0.654E+02 -.549E+02 0.172E+02 -.811E+02 0.132E+02 -.495E+01 0.157E+02 0.502E-04 0.328E-02 0.161E-03
0.534E+02 0.455E+02 -.644E+02 -.663E+02 -.554E+02 0.787E+02 0.130E+02 0.993E+01 -.142E+02 0.272E-02 0.195E-02 0.260E-02
-.494E+02 -.236E+02 -.756E+02 0.618E+02 0.323E+02 0.908E+02 -.125E+02 -.870E+01 -.151E+02 0.335E-02 -.477E-02 0.392E-02
-.407E+02 0.473E+02 0.742E+02 0.553E+02 -.546E+02 -.918E+02 -.146E+02 0.733E+01 0.177E+02 -.301E-03 -.300E-03 0.804E-02
-.365E+02 -.194E+02 -.930E+02 0.455E+02 0.292E+02 0.111E+03 -.903E+01 -.991E+01 -.184E+02 -.175E-02 -.145E-02 0.223E-02
-.429E+01 0.463E+02 0.690E+02 0.533E+01 -.572E+02 -.838E+02 -.105E+01 0.109E+02 0.148E+02 0.336E-02 0.622E-02 0.653E-02
0.130E+02 -.331E+02 0.652E+02 -.140E+02 0.432E+02 -.789E+02 0.104E+01 -.100E+02 0.136E+02 -.337E-05 0.631E-02 0.678E-02
0.115E+02 0.403E+02 -.780E+02 -.163E+02 -.514E+02 0.959E+02 0.484E+01 0.111E+02 -.178E+02 0.527E-02 0.397E-02 0.115E-02
0.279E+02 -.528E+02 0.476E+02 -.399E+02 0.663E+02 -.589E+02 0.120E+02 -.136E+02 0.113E+02 0.252E-02 0.956E-02 0.107E-01
0.504E+02 0.290E+02 -.687E+02 -.651E+02 -.357E+02 0.846E+02 0.147E+02 0.672E+01 -.160E+02 0.401E-03 0.628E-02 0.669E-02
-.478E+02 -.142E+02 -.768E+02 0.631E+02 0.175E+02 0.948E+02 -.153E+02 -.337E+01 -.181E+02 0.348E-02 0.600E-02 -.119E-02
-.842E+01 0.366E+02 0.727E+02 0.209E+02 -.454E+02 -.887E+02 -.125E+02 0.879E+01 0.159E+02 0.150E-02 0.686E-02 0.238E-03
0.165E+02 -.432E+02 -.754E+02 -.174E+02 0.565E+02 0.928E+02 0.826E+00 -.133E+02 -.174E+02 0.344E-02 0.446E-02 -.321E-02
-.222E+02 0.366E+02 0.778E+02 0.259E+02 -.504E+02 -.956E+02 -.367E+01 0.138E+02 0.178E+02 -.148E-02 -.161E-02 -.760E-02
0.134E+02 -.518E+02 0.697E+02 -.156E+02 0.635E+02 -.865E+02 0.216E+01 -.116E+02 0.168E+02 0.384E-02 0.703E-03 -.548E-02
-.124E+02 0.791E+01 -.602E+02 0.150E+02 -.204E+02 0.785E+02 -.252E+01 0.125E+02 -.183E+02 -.205E-02 0.181E-02 -.190E-02
0.279E+02 -.457E+02 0.459E+02 -.391E+02 0.523E+02 -.579E+02 0.113E+02 -.661E+01 0.121E+02 -.742E-03 -.140E-02 -.116E-01
0.426E+02 0.101E+02 -.664E+02 -.547E+02 -.165E+02 0.806E+02 0.121E+02 0.645E+01 -.142E+02 0.277E-02 -.156E-02 -.758E-02
-.244E+02 -.335E+02 -.517E+02 0.374E+02 0.449E+02 0.634E+02 -.130E+02 -.114E+02 -.117E+02 -.140E-02 -.200E-02 -.606E-03
0.150E+01 0.434E+02 0.494E+02 0.829E+01 -.544E+02 -.607E+02 -.989E+01 0.109E+02 0.111E+02 0.996E-03 -.481E-02 0.549E-05
-.221E+02 -.497E+02 -.562E+02 0.235E+02 0.595E+02 0.701E+02 -.149E+01 -.985E+01 -.139E+02 0.232E-02 0.147E-01 0.160E-01
-.654E+02 0.353E+02 0.432E+02 0.750E+02 -.464E+02 -.570E+02 -.961E+01 0.111E+02 0.137E+02 -.583E-02 0.319E-02 -.470E-02
-.358E+00 -.512E+02 0.833E+02 -.192E+01 0.637E+02 -.994E+02 0.222E+01 -.124E+02 0.162E+02 0.372E-02 0.100E-01 0.163E-01
-.127E+02 0.543E+02 -.703E+02 0.884E+01 -.666E+02 0.860E+02 0.398E+01 0.123E+02 -.157E+02 -.310E-02 -.121E-01 -.180E-01
0.335E+02 -.308E+02 0.654E+02 -.456E+02 0.383E+02 -.792E+02 0.120E+02 -.746E+01 0.138E+02 -.488E-02 -.338E-04 0.369E-02
0.260E+02 0.424E+02 -.489E+02 -.373E+02 -.525E+02 0.620E+02 0.115E+02 0.101E+02 -.130E+02 0.760E-02 -.124E-02 0.805E-03
-.102E+03 -.503E+02 -.701E+02 0.118E+03 0.624E+02 0.839E+02 -.163E+02 -.122E+02 -.137E+02 -.229E-02 -.472E-02 -.214E-01
-.470E+02 0.192E+02 0.572E+02 0.603E+02 -.262E+02 -.721E+02 -.133E+02 0.708E+01 0.150E+02 0.741E-02 -.229E-02 -.105E-01
-.116E+02 -.521E+02 -.768E+02 0.126E+02 0.635E+02 0.913E+02 -.973E+00 -.113E+02 -.143E+02 -.201E-02 -.469E-02 -.166E-01
-.982E+01 -.287E+02 0.473E+02 0.966E+01 0.395E+02 -.617E+02 0.220E+00 -.108E+02 0.144E+02 0.110E-02 -.920E-02 -.169E-01
-.240E+02 0.870E+02 -.656E+02 0.273E+02 -.101E+03 0.805E+02 -.337E+01 0.136E+02 -.150E+02 -.891E-04 0.922E-02 0.212E-01
0.297E+02 0.172E+02 0.410E+02 -.410E+02 -.166E+02 -.539E+02 0.112E+02 -.600E+00 0.128E+02 -.492E-02 0.468E-04 -.217E-02
0.156E+02 -.948E+01 -.849E+02 -.247E+02 0.183E+02 0.100E+03 0.909E+01 -.887E+01 -.155E+02 -.451E-02 0.439E-02 0.316E-02
-.649E+02 -.328E+02 -.601E+02 0.785E+02 0.334E+02 0.783E+02 -.135E+02 -.542E+00 -.182E+02 -.663E-03 0.140E-01 0.190E-01
-.356E+02 -.324E+02 0.105E+03 0.474E+02 0.329E+02 -.122E+03 -.119E+02 -.563E+00 0.170E+02 -.293E-02 0.789E-02 0.114E-01
-.290E+02 -.319E+02 -.550E+02 0.340E+02 0.430E+02 0.703E+02 -.507E+01 -.111E+02 -.154E+02 0.760E-02 -.687E-02 0.588E-02
0.476E+01 0.545E+02 0.745E+02 -.112E+02 -.675E+02 -.894E+02 0.654E+01 0.128E+02 0.149E+02 0.147E-03 -.825E-02 -.124E-01
0.237E+01 -.298E+02 0.611E+02 -.484E+01 0.399E+02 -.746E+02 0.250E+01 -.101E+02 0.135E+02 0.643E-02 -.141E-01 0.389E-02
-.379E+02 0.362E+02 -.517E+02 0.430E+02 -.481E+02 0.649E+02 -.505E+01 0.119E+02 -.132E+02 -.251E-02 0.304E-02 -.654E-02
0.355E+02 -.668E+01 0.827E+02 -.487E+02 0.841E+01 -.991E+02 0.132E+02 -.173E+01 0.164E+02 0.446E-03 -.100E-01 0.160E-02
0.355E+02 0.183E+01 -.603E+02 -.492E+02 -.287E+01 0.773E+02 0.137E+02 0.109E+01 -.170E+02 0.960E-02 -.570E-02 -.284E-03
-.657E+02 0.848E+01 -.838E+02 0.815E+02 -.664E+01 0.101E+03 -.159E+02 -.186E+01 -.170E+02 -.344E-02 -.238E-02 -.166E-01
-.482E+02 0.340E+02 0.676E+02 0.624E+02 -.410E+02 -.835E+02 -.143E+02 0.696E+01 0.159E+02 0.767E-02 -.626E-02 -.113E-01
0.176E+02 -.299E+02 -.728E+02 -.250E+02 0.434E+02 0.883E+02 0.733E+01 -.135E+02 -.155E+02 -.100E-02 0.136E-02 -.553E-02
-.240E+02 0.501E+02 0.619E+02 0.263E+02 -.608E+02 -.776E+02 -.227E+01 0.107E+02 0.156E+02 -.160E-02 -.942E-03 0.130E-01
-.188E+02 -.400E+02 0.705E+02 0.208E+02 0.539E+02 -.868E+02 -.197E+01 -.141E+02 0.162E+02 0.790E-03 0.693E-02 -.469E-02
0.319E+02 0.323E+02 -.978E+02 -.423E+02 -.423E+02 0.116E+03 0.105E+02 0.100E+02 -.183E+02 -.778E-03 -.121E-01 0.318E-02
0.153E+02 -.476E+02 0.380E+02 -.248E+02 0.623E+02 -.470E+02 0.944E+01 -.147E+02 0.910E+01 -.479E-02 0.658E-03 0.589E-03
0.256E+02 0.368E+02 -.670E+02 -.379E+02 -.447E+02 0.806E+02 0.123E+02 0.788E+01 -.136E+02 -.350E-02 -.334E-03 0.748E-03
-.537E+02 -.108E+02 -.646E+02 0.660E+02 0.167E+02 0.793E+02 -.123E+02 -.596E+01 -.147E+02 0.204E-02 -.526E-02 0.145E-01
-.478E+02 0.377E+02 0.576E+02 0.597E+02 -.436E+02 -.716E+02 -.119E+02 0.593E+01 0.140E+02 0.368E-02 -.146E-02 0.118E-01
-.596E+02 -.331E+02 -.422E+02 0.691E+02 0.437E+02 0.561E+02 -.959E+01 -.108E+02 -.138E+02 0.392E-02 -.948E-02 0.105E-01
-.188E+02 0.296E+02 0.555E+02 0.182E+02 -.387E+02 -.671E+02 0.600E+00 0.907E+01 0.115E+02 -.147E-02 0.439E-02 0.476E-02
0.484E+02 -.222E+02 0.614E+02 -.669E+02 0.272E+02 -.761E+02 0.184E+02 -.486E+01 0.148E+02 -.128E-02 0.528E-02 0.105E-01
0.454E+02 0.860E+01 -.639E+02 -.632E+02 -.114E+02 0.786E+02 0.178E+02 0.290E+01 -.145E+02 0.151E-02 0.748E-02 -.139E-02
0.194E+02 -.398E+02 0.386E+02 -.278E+02 0.501E+02 -.470E+02 0.838E+01 -.104E+02 0.840E+01 -.288E-02 0.107E-01 0.174E-01
0.722E+01 0.472E+02 -.320E+02 -.145E+02 -.608E+02 0.382E+02 0.744E+01 0.135E+02 -.612E+01 0.493E-02 0.836E-02 0.163E-01
-.650E+02 0.222E+01 -.777E+02 0.789E+02 -.411E+01 0.959E+02 -.138E+02 0.190E+01 -.181E+02 -.400E-02 0.570E-02 -.108E-01
-.489E+02 0.144E+02 0.799E+02 0.631E+02 -.185E+02 -.967E+02 -.142E+02 0.413E+01 0.168E+02 0.510E-02 0.683E-02 -.645E-03
0.142E+01 -.532E+02 -.814E+02 -.478E+01 0.675E+02 0.985E+02 0.336E+01 -.142E+02 -.171E+02 -.159E-02 0.445E-02 -.824E-02
-.428E+02 0.578E+02 0.688E+02 0.521E+02 -.733E+02 -.869E+02 -.939E+01 0.157E+02 0.181E+02 -.168E-02 -.485E-02 -.667E-02
-.857E+01 -.606E+02 0.664E+02 0.772E+01 0.733E+02 -.841E+02 0.885E+00 -.127E+02 0.178E+02 -.223E-03 0.227E-02 -.115E-01
-.184E+01 0.161E+02 -.694E+02 0.384E+00 -.292E+02 0.880E+02 0.147E+01 0.132E+02 -.186E+02 -.140E-02 0.364E-02 0.235E-02
0.232E+02 -.103E+03 0.409E+02 -.317E+02 0.123E+03 -.477E+02 0.847E+01 -.210E+02 0.686E+01 -.394E-02 -.257E-02 -.118E-01
0.310E+02 0.201E+02 -.453E+02 -.404E+02 -.268E+02 0.550E+02 0.930E+01 0.660E+01 -.962E+01 -.699E-02 -.166E-02 -.136E-01
-.885E+02 0.567E+02 0.584E+02 0.105E+03 -.702E+02 -.719E+02 -.163E+02 0.135E+02 0.134E+02 -.367E-02 -.874E-02 -.870E-03
-.468E+01 -.215E+01 0.694E+01 0.292E+01 0.493E+01 -.555E+01 0.191E+01 -.276E+01 -.140E+01 -.786E-02 0.640E-03 -.106E-01
-.146E+01 -.738E+01 0.126E+02 0.470E+01 0.926E+01 -.115E+02 -.325E+01 -.196E+01 -.107E+01 0.179E-02 -.248E-04 0.478E-02
0.113E+02 0.666E+01 -.206E+02 -.133E+02 -.926E+01 0.192E+02 0.205E+01 0.257E+01 0.142E+01 0.541E-03 0.147E-02 -.629E-02
0.351E+01 0.470E+01 -.159E+02 -.521E+01 -.801E+01 0.149E+02 0.183E+01 0.330E+01 0.110E+01 0.464E-03 0.269E-02 -.433E-02
0.234E+01 0.691E+01 -.158E+02 -.287E+01 -.107E+02 0.153E+02 0.628E+00 0.382E+01 0.547E+00 0.325E-03 -.196E-02 0.385E-02
0.288E+01 -.318E+00 0.168E+02 0.451E+00 0.196E+01 -.158E+02 -.332E+01 -.174E+01 -.104E+01 0.399E-03 -.574E-03 0.193E-02
0.415E+01 -.192E+01 -.906E+01 -.281E+01 0.455E+01 0.804E+01 -.148E+01 -.262E+01 0.116E+01 0.898E-04 -.206E-02 -.241E-02
-.556E+01 -.117E+02 0.142E+02 0.820E+01 0.137E+02 -.130E+02 -.266E+01 -.205E+01 -.114E+01 -.299E-02 0.123E-02 0.283E-02
-.101E+02 -.205E+01 -.162E+02 0.900E+01 -.348E+00 0.152E+02 0.915E+00 0.218E+01 0.807E+00 0.558E-03 -.253E-02 0.486E-02
0.273E+01 0.391E+02 -.458E+01 -.291E+01 -.443E+02 0.605E+01 0.202E+00 0.516E+01 -.147E+01 -.160E-02 0.944E-03 -.266E-02
0.458E+02 -.161E+01 -.412E+01 -.510E+02 0.143E+01 0.529E+01 0.514E+01 0.128E+00 -.123E+01 -.403E-03 0.142E-03 0.195E-02
0.142E+01 -.435E+02 -.208E+01 -.955E+00 0.486E+02 0.123E+01 -.492E+00 -.521E+01 0.903E+00 0.129E-03 0.139E-02 -.134E-02
0.412E+01 -.408E+02 0.450E+01 -.426E+01 0.459E+02 -.602E+01 0.156E+00 -.507E+01 0.160E+01 0.436E-04 0.476E-03 -.129E-02
0.156E+02 -.366E+02 0.122E+02 -.167E+02 0.414E+02 -.144E+02 0.109E+01 -.472E+01 0.228E+01 0.273E-03 0.382E-03 0.790E-03
0.456E+02 -.342E+01 -.404E+01 -.506E+02 0.338E+01 0.552E+01 0.504E+01 -.445E-01 -.158E+01 0.121E-03 -.771E-04 0.103E-02
-.189E+01 0.415E+02 0.634E+01 0.197E+01 -.466E+02 -.765E+01 -.111E+00 0.517E+01 0.138E+01 -.102E-03 -.191E-02 -.137E-02
0.451E+02 0.527E+00 -.178E+00 -.502E+02 -.919E+00 0.103E+01 0.521E+01 0.413E+00 -.905E+00 -.180E-02 0.148E-03 0.922E-03
0.102E+02 -.362E+02 0.517E+01 -.108E+02 0.414E+02 -.712E+01 0.595E+00 -.514E+01 0.194E+01 -.385E-03 0.729E-03 0.977E-03
-.181E+02 -.402E+01 0.370E+02 0.211E+02 0.403E+01 -.413E+02 -.297E+01 -.660E-01 0.444E+01 -.185E-02 0.708E-03 -.113E-02
-.381E+01 0.124E+02 0.357E+02 0.419E+01 -.153E+02 -.402E+02 -.289E+00 0.297E+01 0.450E+01 0.817E-03 -.105E-02 -.738E-03
-.110E+02 0.906E+01 -.389E+02 0.137E+02 -.996E+01 0.433E+02 -.279E+01 0.810E+00 -.448E+01 0.711E-03 0.636E-03 -.275E-03
-.155E+02 0.295E+00 -.366E+02 0.184E+02 -.175E+00 0.408E+02 -.309E+01 -.203E+00 -.429E+01 0.555E-03 0.496E-03 -.120E-02
-.174E+02 -.101E+02 -.341E+02 0.206E+02 0.115E+02 0.381E+02 -.322E+01 -.147E+01 -.402E+01 0.152E-03 0.192E-03 0.164E-02
-.112E+01 0.153E+02 0.358E+02 0.113E+01 -.181E+02 -.402E+02 0.373E-01 0.290E+01 0.450E+01 0.274E-03 -.895E-03 -.978E-03
0.168E+02 -.456E+01 -.349E+02 -.197E+02 0.457E+01 0.392E+02 0.303E+01 0.697E-01 -.443E+01 -.591E-03 0.790E-04 -.607E-04
-.660E+01 0.113E+02 0.389E+02 0.754E+01 -.142E+02 -.433E+02 -.835E+00 0.297E+01 0.448E+01 -.866E-03 -.925E-03 -.203E-02
-.182E+02 -.345E+01 -.379E+02 0.216E+02 0.420E+01 0.426E+02 -.324E+01 -.733E+00 -.448E+01 0.478E-03 -.399E-03 0.277E-02
-----------------------------------------------------------------------------------------------
-.799E+01 0.161E+02 -.270E+01 -.917E-12 -.290E-12 0.433E-12 0.796E+01 -.161E+02 0.273E+01 0.165E-01 -.508E-02 -.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43803 1.30768 0.05681 0.124552 -0.105981 -0.014059
4.07162 1.02659 5.48054 -0.053688 -0.008811 0.115060
1.11582 3.84667 1.83979 0.004469 -0.016266 -0.068040
3.59653 3.49609 3.64205 0.054081 0.050069 0.098425
1.63388 1.29550 7.36756 -0.065913 0.011319 -0.021117
3.90496 0.82154 12.94452 -0.018048 0.053566 0.113605
0.97134 3.89559 9.09416 -0.070546 -0.083332 0.013142
3.39045 3.48643 11.00633 -0.076153 0.094244 -0.008148
1.59746 6.34295 -0.01850 0.018574 -0.118183 0.037410
4.06136 6.06217 5.37019 -0.024644 0.021529 -0.053222
0.97211 8.73804 1.88562 0.104052 0.177427 0.014237
3.44573 8.46621 3.59261 0.120783 0.057290 0.099417
1.35574 6.47133 7.23786 0.065682 -0.197571 0.083279
4.00676 5.86962 12.84425 -0.031961 -0.081532 -0.155461
0.87897 8.78507 9.24577 0.145035 0.191276 -0.155079
3.43045 8.29921 11.00123 -0.077191 0.158377 0.072664
1.37042 11.23096 0.08560 -0.113428 -0.008823 0.260800
4.07911 10.89613 5.48006 -0.075655 -0.095640 -0.107091
0.77881 13.65205 1.97740 0.031681 0.095928 -0.049078
3.40995 13.28085 3.63032 0.003105 0.025321 -0.127210
1.42954 11.31325 7.42932 0.000503 -0.028075 0.037591
4.02224 10.76508 12.84501 0.062574 -0.091911 -0.068389
1.15591 13.71322 9.35625 -0.109338 -0.052377 -0.040493
3.68660 13.13390 11.03066 -0.092997 -0.002856 -0.252228
6.40038 1.40102 0.06019 0.113139 -0.010489 0.051716
8.86660 1.05628 5.53553 0.052506 0.016092 -0.050744
6.01096 3.95080 1.78382 0.072983 0.048439 0.218003
8.44201 3.48272 3.66995 -0.012983 -0.049838 0.042194
6.48381 1.46943 7.38207 -0.043789 0.066648 0.021958
8.75269 0.85823 12.89180 0.126748 0.011913 -0.101504
5.86522 4.04486 9.09626 -0.190058 0.122219 0.123536
8.26632 3.55854 11.01846 -0.104373 0.061951 0.069843
6.41639 6.41054 14.61190 0.095896 -0.009486 0.075666
9.00146 5.89363 5.53050 -0.036076 -0.020752 -0.023980
5.84382 8.77838 1.76385 -0.000719 0.106577 0.008200
8.43286 8.31909 3.69313 -0.089371 0.077381 0.030661
6.45134 6.45344 7.17005 -0.055692 -0.035547 0.141417
8.92764 5.90104 12.89370 0.076717 -0.060436 -0.118054
5.90480 8.77380 9.16793 0.066461 0.060451 -0.111958
8.33001 8.26283 11.00236 -0.045831 0.020355 -0.038417
6.46576 11.22688 0.03212 -0.038594 0.000103 0.061509
8.89123 10.80965 5.55967 -0.079717 -0.086682 -0.067699
5.82476 13.70708 1.88325 -0.090067 -0.093355 -0.013759
8.16879 13.31452 3.82570 -0.052583 0.057345 -0.050295
6.48696 11.22022 7.37872 0.066581 -0.033610 0.084496
8.82650 10.69724 12.83037 0.086471 0.045495 0.084159
6.04566 13.70430 9.17614 -0.018242 -0.161825 -0.059498
8.47593 13.14673 11.03842 0.115003 0.064454 -0.041901
11.19659 1.37457 -0.01304 -0.010725 -0.021139 0.024058
13.64623 0.90188 5.49511 -0.018797 -0.086626 -0.003366
10.90565 3.85846 1.81260 -0.132547 -0.086857 -0.010584
13.35872 3.38161 3.65459 -0.099989 -0.029264 0.018839
11.33329 1.53385 7.35251 -0.000788 0.086784 -0.016278
13.66603 0.91185 12.96816 -0.029163 -0.001165 0.026775
10.78513 4.02770 9.18603 -0.071787 -0.044313 0.122762
13.23692 3.55609 11.01531 0.024285 0.081876 0.026282
11.39770 6.35042 0.01867 -0.047988 -0.055937 0.097461
13.71492 5.86369 5.48207 0.101278 0.181932 0.044037
10.81484 8.83593 1.85375 0.096728 0.103121 -0.023278
13.22628 8.33176 3.69114 -0.056681 0.114625 -0.026519
11.38039 6.43138 7.37087 -0.037742 0.034538 -0.001401
13.85055 5.95684 12.88493 0.065555 -0.031344 -0.031736
10.77924 8.84305 9.20619 0.018101 -0.069440 -0.087710
13.17511 8.45681 11.14873 -0.014599 0.122979 -0.098408
11.09826 11.30008 -0.00641 0.167060 -0.005533 0.090156
13.74305 10.77235 5.58156 0.010117 0.015086 -0.004933
10.47210 13.64446 1.81060 0.016308 0.096162 -0.067248
12.92886 13.23047 3.74926 -0.035472 0.020867 -0.135081
11.31982 11.25066 7.38700 -0.049204 -0.045294 0.014561
13.72786 10.90315 12.88314 0.011597 -0.056342 0.112928
10.93359 13.73867 9.16406 -0.063462 -0.132899 -0.038256
13.42536 13.28442 11.07321 0.178328 -0.086327 -0.080328
1.06939 0.39125 1.34137 -0.030671 -0.034862 0.071557
3.99763 2.02198 4.20428 -0.033553 0.096789 -0.050792
1.35140 2.83179 0.59057 0.042290 0.067307 -0.006033
3.79805 4.51941 4.89640 -0.056276 -0.006598 0.041545
4.48063 3.81934 2.31391 0.001484 0.075577 0.006607
2.05309 3.51240 3.12762 0.119743 -0.030204 0.099458
3.12114 1.49619 6.71126 0.001625 0.006956 -0.034206
1.78139 0.32201 8.68761 0.005146 0.024571 0.032011
1.18800 2.73341 7.97870 -0.044633 -0.051494 -0.061401
3.71432 4.34602 12.35547 0.001608 0.052917 0.050228
4.43137 3.74231 9.78323 0.035875 0.013012 -0.104965
1.94555 3.90469 10.38329 0.066732 -0.005606 0.107163
2.93332 0.92117 -0.46496 -0.073128 0.034039 0.014260
0.47609 1.14832 13.46729 -0.044127 -0.020866 -0.043494
1.40870 5.31211 1.22119 -0.024289 0.062716 0.039564
3.82605 6.94454 4.01137 0.015777 -0.007698 -0.007775
1.28181 7.80163 0.60271 0.030048 -0.010997 -0.014462
3.72922 9.39081 4.92101 -0.075793 0.014772 -0.001139
4.27340 8.92601 2.25616 -0.007525 0.001746 0.010746
1.87379 8.46383 3.21217 -0.154208 0.006308 -0.093389
0.55794 6.09904 5.85794 -0.085783 0.026654 -0.023009
1.17053 5.28815 8.33345 -0.005464 0.142217 -0.190415
3.74370 6.80404 11.54288 0.032578 -0.009100 -0.030551
0.71735 7.78008 7.98250 0.022299 -0.038063 0.006531
3.60698 9.27270 12.31323 -0.059644 -0.052023 -0.121036
4.37747 8.65445 9.71393 -0.070723 0.004700 0.008209
1.91307 8.31768 10.41429 0.089890 -0.019066 0.013707
3.12517 6.26924 14.15008 -0.080795 0.031907 0.050162
0.65835 6.06862 13.40973 -0.044026 -0.038204 0.030946
1.29888 10.24107 1.37928 -0.023074 0.037404 -0.146602
3.89578 11.81814 4.13518 -0.010073 0.019211 0.006985
0.77001 12.63083 0.71707 0.069760 -0.085497 -0.099848
3.62549 14.29057 4.89988 0.072858 0.123601 0.010275
4.24510 13.67548 2.29140 0.038525 -0.094811 0.033917
1.84560 13.28913 3.16440 0.033914 -0.025450 -0.000842
0.55052 10.99977 6.08407 -0.062317 -0.030188 -0.023250
1.39124 10.18156 8.59390 0.002982 -0.126474 0.026647
4.07427 11.61643 11.43066 0.084194 -0.094761 0.065957
0.84066 12.65166 8.17333 0.036373 -0.054787 -0.077763
3.96783 14.00559 12.37762 0.050410 0.059307 0.072002
4.50971 13.65222 9.71966 0.101789 -0.000939 0.077556
2.12129 13.19197 10.56019 0.162679 -0.048982 0.059449
0.48796 10.70107 13.54754 -0.111276 -0.008910 -0.133799
6.10129 0.49232 1.37179 0.039773 0.025249 -0.073504
8.67892 1.95863 4.19179 -0.039691 0.010327 -0.018590
6.31693 2.94542 0.55238 -0.005999 -0.118767 -0.076840
8.68192 4.39693 4.99203 -0.018229 0.090226 0.070855
9.39429 3.84865 2.41326 0.075938 0.032355 -0.093966
6.92942 3.68662 3.10683 -0.049060 -0.031582 -0.044670
8.00064 1.54189 6.81965 -0.074501 0.015530 0.034916
5.56322 0.97143 6.13064 0.018002 0.013316 -0.039357
6.39547 0.47878 8.67472 -0.035436 0.045667 -0.000881
6.11689 2.94520 7.93028 0.045922 -0.092734 -0.003870
8.64001 4.37945 12.38586 -0.025442 0.015767 0.025334
9.33966 3.68220 9.80642 0.065684 0.031550 -0.140364
6.90714 4.14298 10.32395 0.068022 -0.062592 0.182681
7.89988 1.06000 -0.46061 -0.191349 0.033143 0.148726
5.39190 1.18633 13.52189 -0.031117 0.020233 -0.096539
6.24194 5.44063 1.18456 0.018225 -0.022813 -0.012737
8.95134 6.87577 4.24910 0.041647 -0.061434 -0.043014
5.96804 7.89017 0.38661 0.010774 -0.064619 0.005928
8.58395 9.32872 4.97421 0.014708 0.051994 -0.054560
9.27543 8.79354 2.37855 0.001789 -0.037719 -0.058439
8.02261 6.24642 6.79613 0.015522 0.065430 -0.046837
5.65425 6.22263 5.77224 -0.106462 -0.015098 -0.066098
5.88031 5.47111 8.32744 0.013278 -0.063583 0.012838
8.74243 6.79325 11.54167 0.030283 -0.022660 0.055730
6.19885 7.93647 7.79765 -0.027285 -0.035813 -0.078546
8.40506 9.22191 12.31759 0.019181 -0.069418 -0.035080
9.24796 8.67198 9.72181 0.000334 0.000359 0.007697
6.80980 8.28052 10.42268 0.075160 0.031919 0.025591
7.96873 6.37112 14.12108 -0.090416 0.029848 0.056156
5.55946 5.96249 13.30858 0.002641 -0.011388 0.076039
6.38512 10.26228 1.34046 -0.014399 -0.086520 0.014775
8.55515 11.82580 4.33317 -0.004105 -0.013298 0.021340
6.11003 12.71027 0.62048 0.005804 0.051630 -0.046123
8.39819 14.28161 5.11325 0.070005 0.074051 0.059466
9.04186 13.79651 2.55071 0.066829 -0.046892 -0.017541
6.63533 13.34579 3.25878 -0.014478 0.035966 -0.052795
8.03992 11.09753 6.92240 -0.025401 -0.057726 -0.047103
5.62548 10.84277 6.04382 -0.042872 -0.002396 -0.078661
6.17476 10.31593 8.70378 -0.009827 -0.006142 -0.033060
8.74374 11.61570 11.48808 0.030552 0.007857 -0.034113
6.20070 12.74648 7.87154 -0.002744 0.039555 -0.042445
8.67460 14.02492 12.39049 0.086406 -0.005707 0.002315
9.44274 13.60991 9.80919 0.140487 -0.013514 -0.009626
6.96692 13.28014 10.44495 -0.028395 0.040744 -0.009604
7.93766 11.23617 14.08270 -0.008779 -0.025579 -0.066632
5.50325 10.72961 13.54504 -0.097158 -0.073363 -0.109367
10.87327 0.37804 1.22355 -0.018365 -0.084539 0.047028
13.73269 1.90864 4.21184 -0.031875 0.067894 -0.042196
10.99595 2.89288 0.50666 -0.062519 0.074375 0.105291
13.44478 4.35508 4.95968 0.071422 -0.014237 -0.020408
14.32428 3.79638 2.41199 -0.013049 0.010577 -0.007752
11.85154 3.38091 3.03809 0.167348 0.007497 0.121304
12.85530 1.52188 6.78440 -0.084025 -0.066803 0.042833
10.40109 1.12017 6.07509 -0.043360 0.047629 0.089471
11.15774 0.52978 8.63052 0.019258 0.068733 0.062975
11.05242 3.03170 7.92635 0.055601 -0.077555 0.056424
13.62957 4.44171 12.32895 -0.014708 0.032297 -0.010601
14.21832 3.74129 9.73329 -0.066968 0.006543 -0.050772
11.77717 4.00082 10.46021 -0.021025 -0.020188 0.068865
12.75180 1.15699 -0.43256 0.021554 0.034646 0.025135
10.30538 1.14139 13.36170 -0.110206 -0.004215 -0.123536
11.27067 5.34483 1.29029 -0.016272 -0.019747 -0.022677
13.32037 6.81187 4.22520 0.048344 -0.134535 0.048039
11.04866 7.81483 0.61299 0.028453 0.012602 0.016514
13.60455 9.28271 4.95453 -0.031198 0.011408 0.019518
14.16060 8.58107 2.37919 0.009397 -0.003821 -0.037760
11.70419 8.55986 3.18512 -0.013920 0.036370 -0.045587
12.91313 6.19262 6.87526 -0.061324 -0.013305 0.034479
10.51844 5.99784 6.07282 -0.047367 0.013242 -0.015734
10.90761 5.54353 8.63763 -0.016827 -0.006585 -0.025613
13.56907 6.95999 11.63562 0.045282 -0.023582 -0.015703
11.12928 7.96265 7.87135 0.017389 -0.096491 -0.063358
13.18713 9.42125 12.46139 0.004737 0.033443 -0.016514
14.17515 8.97406 9.97764 -0.106699 0.016176 0.052582
11.68606 8.45780 10.49581 0.080073 -0.035562 -0.002679
12.91411 6.29701 14.16700 -0.000335 0.000182 0.052219
10.43950 5.98486 13.48323 -0.027674 0.003856 -0.017280
11.18062 10.29958 1.27010 -0.060302 -0.136639 0.084884
13.32279 11.79401 4.39233 0.013593 -0.004669 -0.052757
10.31315 12.62788 0.54953 -0.032908 0.158276 0.104256
12.82405 14.30531 4.95846 0.042800 0.096554 0.092615
14.04342 13.68350 2.65951 0.002853 -0.012035 0.010871
11.52820 13.11068 2.92719 0.134737 -0.019309 0.080159
12.85265 10.96928 6.93243 0.009673 0.017793 -0.028313
10.43644 10.93087 6.05234 0.014585 0.000596 -0.001570
10.97102 10.37967 8.71792 0.003539 0.058162 -0.042528
13.81860 11.74915 11.46126 -0.047949 0.176937 -0.045793
11.10711 12.79648 7.84833 0.036498 0.038642 0.053432
13.48356 14.07413 12.49729 0.012543 0.158777 0.065327
14.44789 14.03237 10.04924 -0.037577 -0.086140 0.065007
11.96865 13.35629 10.36269 -0.089818 -0.015928 0.057004
10.33943 10.66075 13.42804 -0.153376 -0.037030 -0.159172
0.61432 0.47135 6.04481 0.143613 0.020633 -0.025907
3.18879 1.74413 11.51926 -0.012803 -0.072394 0.014879
3.12404 6.76089 6.81377 0.024839 -0.025188 0.052598
3.13158 11.66684 6.86540 0.136473 -0.012731 0.164787
3.00082 11.63870 14.11778 0.097888 0.045942 0.086121
7.97807 1.82347 11.51655 0.013039 -0.094755 -0.052587
6.71872 7.97252 3.16393 -0.142826 0.007685 0.146681
13.00536 1.80628 11.49999 -0.019915 -0.038195 0.056449
12.75571 11.81588 14.16610 -0.170086 -0.225581 -0.177815
0.57422 14.14016 6.34972 0.022271 -0.031464 0.007461
2.11464 1.71924 11.78860 0.014728 -0.052606 -0.062397
3.22410 7.84545 6.61604 -0.027556 -0.052141 0.056676
3.08866 12.71636 6.52271 0.009828 0.037248 0.076565
2.75276 12.59863 13.63442 0.039615 0.057575 0.040804
6.92401 1.83587 11.85523 0.001963 -0.079035 -0.095364
6.75159 6.90743 2.86743 -0.027171 0.099262 0.070578
11.91849 1.71866 11.70257 0.107789 0.020829 -0.054889
12.61606 12.82920 13.77358 0.007352 0.051246 -0.008155
1.23142 0.49453 5.13112 -0.032762 -0.054848 0.049965
3.25987 1.12706 10.61015 0.090816 0.032043 0.005128
3.70660 6.58676 7.73597 -0.080819 -0.080257 -0.086065
3.78159 11.69617 7.75927 -0.153313 -0.082968 -0.083585
3.66844 11.92856 0.22010 -0.053002 -0.053773 -0.072885
7.98035 1.21794 10.59407 0.048033 0.050645 0.075799
6.08865 7.98197 4.06861 0.109253 0.084643 -0.113306
13.17771 1.19752 10.60001 0.104993 0.092515 0.008350
13.38536 11.94152 0.31913 0.122354 0.010014 0.257754
-----------------------------------------------------------------------------------
total drift: -0.010280 0.049534 0.029647
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.7661287918 eV
energy without entropy= -1773.9569451601 energy(sigma->0) = -1773.82973425
d Force = 0.3331254E-02[ 0.117E-03, 0.655E-02] d Energy = 0.3217969E-02 0.113E-03
d Force = 0.1445321E+00[ 0.188E+00, 0.101E+00] d Ewald = 0.1445444E+00-0.123E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1919653E-01 (-0.3814225E+01)
number of electron 1151.9999809 magnetization
augmentation part 79.2934686 magnetization
free energy = -0.177374694160E+04 energy without entropy= -0.177393272764E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.7323621E-01 (-0.8164394E-01)
number of electron 1151.9999808 magnetization
augmentation part 79.2988280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8402
0.8402
free energy = -0.177382017781E+04 energy without entropy= -0.177400453780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4932839E-02 (-0.1579833E-02)
number of electron 1151.9999808 magnetization
augmentation part 79.2936460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
1.0105 1.7086
free energy = -0.177381524497E+04 energy without entropy= -0.177399722942E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2647500E-02 (-0.1281656E-02)
number of electron 1151.9999808 magnetization
augmentation part 79.2938229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
2.1003 0.9631 0.5905
free energy = -0.177381259747E+04 energy without entropy= -0.177399177377E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2461632E-03 (-0.6033505E-03)
number of electron 1151.9999808 magnetization
augmentation part 79.2931069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0585
2.1756 0.7632 0.7632 0.5322
free energy = -0.177381235131E+04 energy without entropy= -0.177398803116E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1281957E-03 (-0.1085144E-03)
number of electron 1151.9999808 magnetization
augmentation part 79.2926814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0362
2.2437 0.8421 0.8421 0.7481 0.5049
free energy = -0.177381222311E+04 energy without entropy= -0.177398671058E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1158038E-03 (-0.3335945E-04)
number of electron 1151.9999808 magnetization
augmentation part 79.2926796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.3764 1.1694 1.1694 0.6980 0.6980 0.5238
free energy = -0.177381210731E+04 energy without entropy= -0.177398511496E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 8) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1426966E-03 (-0.1085717E-04)
number of electron 1151.9999808 magnetization
augmentation part 79.2924589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
2.4518 1.2876 1.2876 0.8098 0.8098 0.5398 0.5398
free energy = -0.177381196461E+04 energy without entropy= -0.177398205221E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.9599296E-04 (-0.2122418E-04)
number of electron 1151.9999808 magnetization
augmentation part 79.2927732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.5398 1.5913 1.0820 0.9868 0.9868 0.5511 0.5511 0.4662
free energy = -0.177381186862E+04 energy without entropy= -0.177397974413E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 10) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1149213E-03 (-0.6273879E-05)
number of electron 1151.9999808 magnetization
augmentation part 79.2926833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.7278 1.8714 1.1406 1.1406 1.0466 0.6513 0.6513 0.6103 0.4351
free energy = -0.177381175370E+04 energy without entropy= -0.177397706074E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 11) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1631837E-03 (-0.9109454E-05)
number of electron 1151.9999808 magnetization
augmentation part 79.2925602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
3.3182 2.2203 1.1658 1.1658 0.9949 0.9949 0.5984 0.5984 0.5776 0.4566
free energy = -0.177381159052E+04 energy without entropy= -0.177397293694E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2068675E-03 (-0.2415821E-04)
number of electron 1151.9999808 magnetization
augmentation part 79.2926417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
5.6144 2.4603 1.6260 1.0624 1.0624 1.0383 0.6486 0.6486 0.5417 0.5417
0.4303
free energy = -0.177381138365E+04 energy without entropy= -0.177396732789E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2415658E-03 (-0.5190189E-04)
number of electron 1151.9999808 magnetization
augmentation part 79.2924113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
8.5672 2.5282 1.8616 1.1496 1.1496 0.9972 0.8741 0.8741 0.5849 0.5849
0.4923 0.4402
free energy = -0.177381114208E+04 energy without entropy= -0.177395877444E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 14) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1286406E-03 (-0.1660237E-03)
number of electron 1151.9999808 magnetization
augmentation part 79.2928514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
8.9642 2.5411 1.7898 1.1438 1.1438 1.0406 0.8345 0.8345 0.5806 0.5806
0.4967 0.4382 0.1481
free energy = -0.177381127072E+04 energy without entropy= -0.177395701369E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 15) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3933586E-05 (-0.9729235E-05)
number of electron 1151.9999808 magnetization
augmentation part 79.2928514 magnetization
free energy = -0.177381127466E+04 energy without entropy= -0.177395693728E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7718 2 -87.8495 3 -87.6953 4 -87.7389 5 -87.3845
6 -87.3992 7 -87.4169 8 -87.1108 9 -87.6511 10 -87.2484
11 -87.5907 12 -87.6364 13 -87.0223 14 -87.5775 15 -87.5028
16 -87.7055 17 -87.1846 18 -87.4823 19 -87.7550 20 -87.8587
21 -87.2807 22 -87.3191 23 -87.7015 24 -87.7374 25 -87.7123
26 -87.7478 27 -87.7194 28 -87.7229 29 -87.7679 30 -87.2994
31 -87.5729 32 -87.1179 33 -87.6279 34 -87.5857 35 -87.2221
36 -87.1366 37 -87.6778 38 -87.6244 39 -87.7633 40 -87.6610
41 -87.7012 42 -87.7184 43 -87.8302 44 -87.7637 45 -87.8076
46 -87.5925 47 -87.8544 48 -87.7312 49 -87.6930 50 -87.2529
51 -87.6442 52 -87.6382 53 -87.7574 54 -87.3636 55 -87.5134
56 -87.1394 57 -87.6357 58 -87.5594 59 -87.5126 60 -87.6106
61 -87.5898 62 -87.6582 63 -87.6932 64 -87.5966 65 -87.0344
66 -87.7323 67 -87.6466 68 -87.7232 69 -87.7152 70 -87.2305
71 -87.8758 72 -87.7667 73 -73.6231 74 -73.6678 75 -73.5871
76 -73.5390 77 -73.5818 78 -73.5803 79 -73.5395 80 -73.5718
81 -73.4557 82 -73.4350 83 -73.4118 84 -73.2327 85 -73.5572
86 -73.7227 87 -73.5364 88 -73.3804 89 -73.5514 90 -73.6571
91 -73.4650 92 -73.5218 93 -73.3091 94 -73.2209 95 -73.4862
96 -73.1833 97 -73.4963 98 -73.5771 99 -73.4465 100 -73.5262
101 -73.5289 102 -73.4587 103 -73.5932 104 -73.4694 105 -73.8430
106 -73.6600 107 -73.7510 108 -73.5719 109 -73.4281 110 -73.4333
111 -73.5232 112 -73.5581 113 -73.7794 114 -73.7258 115 -73.3881
116 -73.6343 117 -73.6282 118 -73.6180 119 -73.5876 120 -73.5764
121 -73.6186 122 -73.5735 123 -73.7327 124 -73.7655 125 -73.6000
126 -73.4136 127 -73.3921 128 -73.2633 129 -73.4714 130 -73.6782
131 -73.5918 132 -73.3587 133 -73.4248 134 -73.4975 135 -73.3995
136 -73.6558 137 -73.4095 138 -73.5376 139 -73.5061 140 -73.6025
141 -73.5396 142 -73.5584 143 -73.5833 144 -73.5297 145 -73.5231
146 -73.4574 147 -73.6674 148 -73.6991 149 -73.6515 150 -73.5783
151 -73.6904 152 -73.6233 153 -73.6335 154 -73.6576 155 -73.5649
156 -73.7388 157 -73.4434 158 -73.7324 159 -73.7277 160 -73.5198
161 -73.4569 162 -73.6148 163 -73.4503 164 -73.5575 165 -73.4985
166 -73.5548 167 -73.5565 168 -73.4778 169 -73.6189 170 -73.6931
171 -73.5947 172 -73.5177 173 -73.3376 174 -73.3474 175 -73.5507
176 -73.5964 177 -73.5169 178 -73.4597 179 -73.4950 180 -73.5978
181 -73.5631 182 -73.4676 183 -73.5122 184 -73.4954 185 -73.5060
186 -73.5534 187 -73.5922 188 -73.4133 189 -73.4150 190 -73.5308
191 -73.5163 192 -73.5184 193 -73.3401 194 -73.6546 195 -73.3433
196 -73.4491 197 -73.6035 198 -73.6272 199 -73.5848 200 -73.5942
201 -73.5653 202 -73.5391 203 -73.6537 204 -73.5742 205 -73.7008
206 -73.7593 207 -73.3968 208 -51.0135 209 -50.9239 210 -50.8598
211 -51.0659 212 -50.9022 213 -50.8897 214 -50.7365 215 -50.9745
216 -50.6571 217 -35.1400 218 -35.1087 219 -34.9892 220 -35.2441
221 -35.1227 222 -35.0849 223 -34.8868 224 -35.0962 225 -34.9089
226 -35.1231 227 -35.0453 228 -34.9471 229 -35.1757 230 -35.0060
231 -34.9928 232 -34.9381 233 -35.0987 234 -34.8690
E-fermi : 0.3414 XC(G=0): -8.4377 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2333 2.00000
2 -19.0830 2.00000
3 -19.0549 2.00000
4 -19.0236 2.00000
5 -19.0036 2.00000
6 -18.9800 2.00000
7 -18.9551 2.00000
8 -18.9120 2.00000
9 -18.8743 2.00000
10 -18.8600 2.00000
11 -18.8501 2.00000
12 -18.8454 2.00000
13 -18.8090 2.00000
14 -18.8023 2.00000
15 -18.7958 2.00000
16 -18.7386 2.00000
17 -18.7246 2.00000
18 -18.7075 2.00000
19 -18.6997 2.00000
20 -18.6754 2.00000
21 -18.6582 2.00000
22 -18.6437 2.00000
23 -18.6219 2.00000
24 -18.5812 2.00000
25 -18.5708 2.00000
26 -18.5478 2.00000
27 -18.5095 2.00000
28 -18.4793 2.00000
29 -18.4380 2.00000
30 -18.4232 2.00000
31 -18.4054 2.00000
32 -18.3583 2.00000
33 -18.3469 2.00000
34 -18.3219 2.00000
35 -18.3007 2.00000
36 -18.2660 2.00000
37 -18.2352 2.00000
38 -18.2151 2.00000
39 -18.2001 2.00000
40 -18.1331 2.00000
41 -18.1092 2.00000
42 -18.0982 2.00000
43 -18.0381 2.00000
44 -18.0271 2.00000
45 -17.9961 2.00000
46 -17.9738 2.00000
47 -17.9375 2.00000
48 -17.9026 2.00000
49 -17.8864 2.00000
50 -17.8688 2.00000
51 -17.8501 2.00000
52 -17.8338 2.00000
53 -17.7990 2.00000
54 -17.7869 2.00000
55 -17.7728 2.00000
56 -17.7549 2.00000
57 -17.7386 2.00000
58 -17.7340 2.00000
59 -17.7158 2.00000
60 -17.6954 2.00000
61 -17.6780 2.00000
62 -17.6516 2.00000
63 -17.6417 2.00000
64 -17.6138 2.00000
65 -17.5913 2.00000
66 -17.5765 2.00000
67 -17.5440 2.00000
68 -17.4837 2.00000
69 -17.4625 2.00000
70 -17.4499 2.00000
71 -17.4426 2.00000
72 -17.4095 2.00000
73 -17.4034 2.00000
74 -17.3857 2.00000
75 -17.3696 2.00000
76 -17.3657 2.00000
77 -17.3503 2.00000
78 -17.3393 2.00000
79 -17.3314 2.00000
80 -17.3295 2.00000
81 -17.3221 2.00000
82 -17.3137 2.00000
83 -17.3087 2.00000
84 -17.3054 2.00000
85 -17.3010 2.00000
86 -17.2953 2.00000
87 -17.2871 2.00000
88 -17.2812 2.00000
89 -17.2748 2.00000
90 -17.2689 2.00000
91 -17.2633 2.00000
92 -17.2601 2.00000
93 -17.2541 2.00000
94 -17.2521 2.00000
95 -17.2399 2.00000
96 -17.2365 2.00000
97 -17.2275 2.00000
98 -17.2221 2.00000
99 -17.2129 2.00000
100 -17.2112 2.00000
101 -17.2081 2.00000
102 -17.2035 2.00000
103 -17.2007 2.00000
104 -17.1900 2.00000
105 -17.1879 2.00000
106 -17.1848 2.00000
107 -17.1765 2.00000
108 -17.1717 2.00000
109 -17.1671 2.00000
110 -17.1617 2.00000
111 -17.1601 2.00000
112 -17.1543 2.00000
113 -17.1495 2.00000
114 -17.1392 2.00000
115 -17.1350 2.00000
116 -17.1320 2.00000
117 -17.1246 2.00000
118 -17.1097 2.00000
119 -17.1078 2.00000
120 -17.1005 2.00000
121 -17.0965 2.00000
122 -17.0880 2.00000
123 -17.0865 2.00000
124 -17.0786 2.00000
125 -17.0774 2.00000
126 -17.0729 2.00000
127 -17.0679 2.00000
128 -17.0640 2.00000
129 -17.0517 2.00000
130 -17.0489 2.00000
131 -17.0319 2.00000
132 -17.0200 2.00000
133 -17.0008 2.00000
134 -16.8921 2.00000
135 -16.8521 2.00000
136 -10.5119 2.00000
137 -10.4420 2.00000
138 -10.4132 2.00000
139 -10.4018 2.00000
140 -10.3671 2.00000
141 -10.3278 2.00000
142 -10.2593 2.00000
143 -10.2267 2.00000
144 -10.1864 2.00000
145 -9.2042 2.00000
146 -8.7660 2.00000
147 -8.7324 2.00000
148 -8.7050 2.00000
149 -8.6546 2.00000
150 -8.5828 2.00000
151 -8.5271 2.00000
152 -8.4171 2.00000
153 -8.3811 2.00000
154 -8.3444 2.00000
155 -8.3340 2.00000
156 -8.3091 2.00000
157 -8.2815 2.00000
158 -8.2248 2.00000
159 -8.1774 2.00000
160 -8.1561 2.00000
161 -8.1387 2.00000
162 -8.0922 2.00000
163 -8.0532 2.00000
164 -7.9674 2.00000
165 -7.9118 2.00000
166 -7.8659 2.00000
167 -7.8567 2.00000
168 -7.8460 2.00000
169 -7.8179 2.00000
170 -7.7424 2.00000
171 -7.7071 2.00000
172 -7.6468 2.00000
173 -7.5811 2.00000
174 -7.5302 2.00000
175 -7.4677 2.00000
176 -7.2749 2.00000
177 -7.2387 2.00000
178 -7.2100 2.00000
179 -7.1821 2.00000
180 -7.1340 2.00000
181 -7.1029 2.00000
182 -7.0785 2.00000
183 -7.0354 2.00000
184 -6.9472 2.00000
185 -6.9165 2.00000
186 -6.6843 2.00000
187 -6.6156 2.00000
188 -6.5969 2.00000
189 -6.5417 2.00000
190 -6.4947 2.00000
191 -6.4742 2.00000
192 -6.4589 2.00000
193 -6.4335 2.00000
194 -6.4063 2.00000
195 -6.3895 2.00000
196 -6.3823 2.00000
197 -6.2803 2.00000
198 -6.2596 2.00000
199 -6.2332 2.00000
200 -6.2000 2.00000
201 -6.1714 2.00000
202 -6.1078 2.00000
203 -6.0777 2.00000
204 -6.0546 2.00000
205 -6.0399 2.00000
206 -6.0141 2.00000
207 -5.9765 2.00000
208 -5.9266 2.00000
209 -5.9098 2.00000
210 -5.8882 2.00000
211 -5.8004 2.00000
212 -5.7571 2.00000
213 -5.7127 2.00000
214 -5.7033 2.00000
215 -5.6681 2.00000
216 -5.5977 2.00000
217 -5.4999 2.00000
218 -5.4719 2.00000
219 -5.4411 2.00000
220 -5.4073 2.00000
221 -5.3911 2.00000
222 -5.3677 2.00000
223 -5.3589 2.00000
224 -5.3496 2.00000
225 -5.3361 2.00000
226 -5.3289 2.00000
227 -5.3039 2.00000
228 -5.2863 2.00000
229 -5.2655 2.00000
230 -5.2617 2.00000
231 -5.2481 2.00000
232 -5.2442 2.00000
233 -5.2243 2.00000
234 -5.2213 2.00000
235 -5.2094 2.00000
236 -5.2081 2.00000
237 -5.1966 2.00000
238 -5.1874 2.00000
239 -5.1722 2.00000
240 -5.1536 2.00000
241 -5.1405 2.00000
242 -5.1364 2.00000
243 -5.1299 2.00000
244 -5.1202 2.00000
245 -5.1145 2.00000
246 -5.1056 2.00000
247 -5.0973 2.00000
248 -5.0895 2.00000
249 -5.0836 2.00000
250 -5.0744 2.00000
251 -5.0726 2.00000
252 -5.0570 2.00000
253 -5.0488 2.00000
254 -5.0418 2.00000
255 -5.0356 2.00000
256 -5.0249 2.00000
257 -5.0165 2.00000
258 -4.9981 2.00000
259 -4.9976 2.00000
260 -4.9920 2.00000
261 -4.9741 2.00000
262 -4.9609 2.00000
263 -4.9578 2.00000
264 -4.9502 2.00000
265 -4.9447 2.00000
266 -4.9284 2.00000
267 -4.9158 2.00000
268 -4.9080 2.00000
269 -4.8924 2.00000
270 -4.8829 2.00000
271 -4.8786 2.00000
272 -4.8682 2.00000
273 -4.8566 2.00000
274 -4.8184 2.00000
275 -4.8128 2.00000
276 -4.7786 2.00000
277 -4.7737 2.00000
278 -4.7398 2.00000
279 -4.7184 2.00000
280 -3.7245 2.00000
281 -3.6602 2.00000
282 -3.6423 2.00000
283 -3.6187 2.00000
284 -3.5704 2.00000
285 -3.5294 2.00000
286 -3.4840 2.00000
287 -3.4794 2.00000
288 -3.4606 2.00000
289 -3.4169 2.00000
290 -3.3712 2.00000
291 -3.3437 2.00000
292 -3.3300 2.00000
293 -3.3036 2.00000
294 -3.2954 2.00000
295 -3.2453 2.00000
296 -3.2334 2.00000
297 -3.1834 2.00000
298 -3.0599 2.00000
299 -3.0445 2.00000
300 -3.0385 2.00000
301 -3.0051 2.00000
302 -2.9946 2.00000
303 -2.9826 2.00000
304 -2.9795 2.00000
305 -2.9469 2.00000
306 -2.9399 2.00000
307 -2.9351 2.00000
308 -2.9176 2.00000
309 -2.9158 2.00000
310 -2.9095 2.00000
311 -2.8977 2.00000
312 -2.8811 2.00000
313 -2.8784 2.00000
314 -2.8640 2.00000
315 -2.8429 2.00000
316 -2.8389 2.00000
317 -2.8178 2.00000
318 -2.8082 2.00000
319 -2.8005 2.00000
320 -2.7835 2.00000
321 -2.7563 2.00000
322 -2.7396 2.00000
323 -2.7360 2.00000
324 -2.7285 2.00000
325 -2.7053 2.00000
326 -2.6974 2.00000
327 -2.6804 2.00000
328 -2.6593 2.00000
329 -2.6533 2.00000
330 -2.6312 2.00000
331 -2.6231 2.00000
332 -2.6074 2.00000
333 -2.6010 2.00000
334 -2.5898 2.00000
335 -2.5845 2.00000
336 -2.5643 2.00000
337 -2.5599 2.00000
338 -2.5372 2.00000
339 -2.5156 2.00000
340 -2.5083 2.00000
341 -2.5037 2.00000
342 -2.4944 2.00000
343 -2.4877 2.00000
344 -2.4733 2.00000
345 -2.4619 2.00000
346 -2.4548 2.00000
347 -2.4360 2.00000
348 -2.4327 2.00000
349 -2.4229 2.00000
350 -2.4063 2.00000
351 -2.3981 2.00000
352 -2.3892 2.00000
353 -2.3874 2.00000
354 -2.3648 2.00000
355 -2.3585 2.00000
356 -2.3400 2.00000
357 -2.3300 2.00000
358 -2.3256 2.00000
359 -2.3174 2.00000
360 -2.3106 2.00000
361 -2.2941 2.00000
362 -2.2902 2.00000
363 -2.2703 2.00000
364 -2.2549 2.00000
365 -2.2418 2.00000
366 -2.2286 2.00000
367 -2.2187 2.00000
368 -2.1954 2.00000
369 -2.1804 2.00000
370 -2.1602 2.00000
371 -2.1524 2.00000
372 -2.1368 2.00000
373 -2.1331 2.00000
374 -2.1185 2.00000
375 -2.1138 2.00000
376 -2.1091 2.00000
377 -2.0986 2.00000
378 -2.0877 2.00000
379 -2.0776 2.00000
380 -2.0707 2.00000
381 -2.0542 2.00000
382 -2.0434 2.00000
383 -2.0329 2.00000
384 -2.0275 2.00000
385 -2.0200 2.00000
386 -2.0098 2.00000
387 -1.9972 2.00000
388 -1.9890 2.00000
389 -1.9846 2.00000
390 -1.9769 2.00000
391 -1.9504 2.00000
392 -1.9465 2.00000
393 -1.9392 2.00000
394 -1.9326 2.00000
395 -1.9137 2.00000
396 -1.9018 2.00000
397 -1.8921 2.00000
398 -1.8775 2.00000
399 -1.8626 2.00000
400 -1.8615 2.00000
401 -1.8585 2.00000
402 -1.8482 2.00000
403 -1.8371 2.00000
404 -1.8362 2.00000
405 -1.8245 2.00000
406 -1.8092 2.00000
407 -1.8035 2.00000
408 -1.8010 2.00000
409 -1.7810 2.00000
410 -1.7720 2.00000
411 -1.7674 2.00000
412 -1.7633 2.00000
413 -1.7479 2.00000
414 -1.7292 2.00000
415 -1.7273 2.00000
416 -1.7075 2.00000
417 -1.7034 2.00000
418 -1.6919 2.00000
419 -1.6872 2.00000
420 -1.6774 2.00000
421 -1.6695 2.00000
422 -1.6573 2.00000
423 -1.6522 2.00000
424 -1.6384 2.00000
425 -1.6301 2.00000
426 -1.6142 2.00000
427 -1.6051 2.00000
428 -1.5964 2.00000
429 -1.5949 2.00000
430 -1.5876 2.00000
431 -1.5728 2.00000
432 -1.5692 2.00000
433 -1.5667 2.00000
434 -1.5557 2.00000
435 -1.5504 2.00000
436 -1.5290 2.00000
437 -1.5166 2.00000
438 -1.5016 2.00000
439 -1.4934 2.00000
440 -1.4719 2.00000
441 -1.4644 2.00000
442 -1.4600 2.00000
443 -1.4426 2.00000
444 -1.4196 2.00000
445 -1.4182 2.00000
446 -1.3996 2.00000
447 -1.3974 2.00000
448 -1.3777 2.00000
449 -1.3681 2.00000
450 -1.3659 2.00000
451 -1.3528 2.00000
452 -1.3443 2.00000
453 -1.3390 2.00000
454 -1.3261 2.00000
455 -1.3114 2.00000
456 -1.3060 2.00000
457 -1.2960 2.00000
458 -1.2884 2.00000
459 -1.2796 2.00000
460 -1.2621 2.00000
461 -1.2559 2.00000
462 -1.2378 2.00000
463 -1.2289 2.00000
464 -1.2199 2.00000
465 -1.2124 2.00000
466 -1.2011 2.00000
467 -1.1920 2.00000
468 -1.1846 2.00000
469 -1.1721 2.00000
470 -1.1428 2.00000
471 -1.1396 2.00000
472 -1.1282 2.00000
473 -1.1222 2.00000
474 -1.0976 2.00000
475 -1.0873 2.00000
476 -1.0830 2.00000
477 -1.0698 2.00000
478 -1.0619 2.00000
479 -1.0410 2.00000
480 -1.0356 2.00000
481 -1.0003 2.00000
482 -0.9903 2.00000
483 -0.9814 2.00000
484 -0.9643 2.00000
485 -0.9607 2.00000
486 -0.9341 2.00000
487 -0.9283 2.00000
488 -0.9086 2.00000
489 -0.8990 2.00000
490 -0.8919 2.00000
491 -0.8877 2.00000
492 -0.8812 2.00000
493 -0.8714 2.00000
494 -0.8655 2.00000
495 -0.8547 2.00000
496 -0.8382 2.00000
497 -0.8338 2.00000
498 -0.8246 2.00000
499 -0.8115 2.00000
500 -0.8079 2.00000
501 -0.7916 2.00000
502 -0.7807 2.00000
503 -0.7764 2.00000
504 -0.7647 2.00000
505 -0.7423 2.00000
506 -0.7409 2.00000
507 -0.7272 2.00000
508 -0.7260 2.00000
509 -0.7129 2.00000
510 -0.7058 2.00000
511 -0.6911 2.00000
512 -0.6851 2.00000
513 -0.6810 2.00000
514 -0.6739 2.00000
515 -0.6584 2.00000
516 -0.6518 2.00000
517 -0.6352 2.00000
518 -0.6222 2.00000
519 -0.6182 2.00000
520 -0.6071 2.00000
521 -0.5932 2.00000
522 -0.5743 2.00000
523 -0.5659 2.00000
524 -0.5631 2.00000
525 -0.5490 2.00000
526 -0.5393 2.00000
527 -0.5266 2.00000
528 -0.5186 2.00000
529 -0.5143 2.00000
530 -0.5071 2.00000
531 -0.4844 2.00000
532 -0.4803 2.00000
533 -0.4584 2.00000
534 -0.4565 2.00000
535 -0.4417 2.00000
536 -0.4374 2.00000
537 -0.4193 2.00000
538 -0.4077 2.00000
539 -0.3956 2.00000
540 -0.3927 2.00000
541 -0.3794 2.00000
542 -0.3707 2.00001
543 -0.3500 2.00001
544 -0.3439 2.00001
545 -0.3385 2.00002
546 -0.3156 2.00003
547 -0.3064 2.00005
548 -0.2989 2.00006
549 -0.2956 2.00006
550 -0.2724 2.00013
551 -0.2712 2.00013
552 -0.2544 2.00021
553 -0.2322 2.00038
554 -0.2225 2.00049
555 -0.2167 2.00057
556 -0.1852 2.00125
557 -0.1802 2.00141
558 -0.1726 2.00168
559 -0.1582 2.00234
560 -0.1257 2.00468
561 -0.1123 2.00612
562 -0.1034 2.00726
563 -0.0937 2.00871
564 -0.0776 2.01162
565 -0.0579 2.01618
566 -0.0454 2.01967
567 -0.0251 2.02644
568 -0.0036 2.03494
569 0.0091 2.04052
570 0.0951 2.07090
571 0.1215 2.06521
572 0.1316 2.05900
573 0.1747 1.99636
574 0.1908 1.95412
575 0.2084 1.89411
576 0.2348 1.77529
577 5.6927 0.00000
578 6.6918 0.00000
579 6.7155 0.00000
580 6.7257 0.00000
581 6.7667 0.00000
582 6.8294 0.00000
583 6.8949 0.00000
584 7.3445 0.00000
585 7.4181 0.00000
586 7.4295 0.00000
587 7.4584 0.00000
588 7.4719 0.00000
589 7.4976 0.00000
590 7.5155 0.00000
591 7.5260 0.00000
592 7.5443 0.00000
593 7.5662 0.00000
594 7.5965 0.00000
595 7.6654 0.00000
596 7.8418 0.00000
597 7.9145 0.00000
598 7.9731 0.00000
599 7.9893 0.00000
600 8.0037 0.00000
601 8.0686 0.00000
602 8.0912 0.00000
603 8.1195 0.00000
604 8.1456 0.00000
605 8.1632 0.00000
606 8.1968 0.00000
607 8.2289 0.00000
608 8.2508 0.00000
609 8.2708 0.00000
610 8.3107 0.00000
611 8.3287 0.00000
612 8.3673 0.00000
613 8.3772 0.00000
614 8.4234 0.00000
615 8.4593 0.00000
616 8.4729 0.00000
617 8.5140 0.00000
618 8.5148 0.00000
619 8.5313 0.00000
620 8.5667 0.00000
621 8.5934 0.00000
622 8.6295 0.00000
623 8.6316 0.00000
624 8.6593 0.00000
625 8.6787 0.00000
626 8.7048 0.00000
627 8.7268 0.00000
628 8.7521 0.00000
629 8.7788 0.00000
630 8.7987 0.00000
631 8.8048 0.00000
632 8.8230 0.00000
633 8.8502 0.00000
634 8.8650 0.00000
635 8.8891 0.00000
636 8.9008 0.00000
637 8.9272 0.00000
638 8.9507 0.00000
639 8.9731 0.00000
640 8.9889 0.00000
641 8.9957 0.00000
642 9.0094 0.00000
643 9.0535 0.00000
644 9.0707 0.00000
645 9.0751 0.00000
646 9.0836 0.00000
647 9.0936 0.00000
648 9.1378 0.00000
649 9.1481 0.00000
650 9.1633 0.00000
651 9.1786 0.00000
652 9.2037 0.00000
653 9.2078 0.00000
654 9.2224 0.00000
655 9.2394 0.00000
656 9.2489 0.00000
657 9.2689 0.00000
658 9.2872 0.00000
659 9.2943 0.00000
660 9.3072 0.00000
661 9.3326 0.00000
662 9.3447 0.00000
663 9.3528 0.00000
664 9.3570 0.00000
665 9.3643 0.00000
666 9.3867 0.00000
667 9.4209 0.00000
668 9.4288 0.00000
669 9.4454 0.00000
670 9.4600 0.00000
671 9.4807 0.00000
672 9.4850 0.00000
673 9.5043 0.00000
674 9.5123 0.00000
675 9.5256 0.00000
676 9.5368 0.00000
677 9.5513 0.00000
678 9.5708 0.00000
679 9.5774 0.00000
680 9.5981 0.00000
681 9.6101 0.00000
682 9.6264 0.00000
683 9.6334 0.00000
684 9.6477 0.00000
685 9.6567 0.00000
686 9.6643 0.00000
687 9.6815 0.00000
688 9.7001 0.00000
689 9.7152 0.00000
690 9.7254 0.00000
691 9.7405 0.00000
692 9.7563 0.00000
693 9.7647 0.00000
694 9.7765 0.00000
695 9.7918 0.00000
696 9.8131 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.906 26.381 -0.000 -0.001 -0.001 -0.000 -0.003 -0.002
26.381 36.816 -0.000 -0.002 -0.001 -0.000 -0.004 -0.002
-0.000 -0.000 4.236 -0.000 0.000 7.899 -0.001 0.000
-0.001 -0.002 -0.000 4.236 -0.000 -0.001 7.899 -0.000
-0.001 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
-0.000 -0.000 7.899 -0.001 0.000 14.737 -0.001 0.001
-0.003 -0.004 -0.001 7.899 -0.000 -0.001 14.737 -0.000
-0.002 -0.002 0.000 -0.000 7.898 0.001 -0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.200 -6.984 0.187 0.195 0.152 -0.074 -0.077 -0.060
-6.984 3.824 -0.118 -0.114 -0.097 0.044 0.044 0.036
0.187 -0.118 6.018 0.045 -0.217 -1.981 -0.012 0.084
0.195 -0.114 0.045 6.455 -0.145 -0.012 -2.157 0.052
0.152 -0.097 -0.217 -0.145 5.741 0.084 0.052 -1.875
-0.074 0.044 -1.981 -0.012 0.084 0.672 0.004 -0.032
-0.077 0.044 -0.012 -2.157 0.052 0.004 0.740 -0.019
-0.060 0.036 0.084 0.052 -1.875 -0.032 -0.019 0.632
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13809.44016-13509.01132-11163.72468 174.66542 369.68897 153.84152
Hartree 9382.73214 9486.15886 10054.26483 73.86029 182.93798 64.97603
E(xc) -5307.54818 -5306.91632 -5304.17965 0.16162 0.33484 0.13545
Local -12395.96214-12754.96463-15470.69393 -241.12064 -530.48590 -206.18717
n-local -1146.73958 -1148.36112 -1063.02409 3.79620 3.78092 1.67976
augment 587.78185 586.49501 567.51180 -0.77460 -1.66266 -0.91473
Kinetic 21242.45053 21196.17475 20845.21110 -13.16286 -38.49682 -19.03576
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0795407 -21.7787571 -105.9886242 -2.5745656 -13.9026762 -5.5048940
in kB -9.0689105 -10.9244810 -53.1651418 -1.2914324 -6.9737461 -2.7613196
external PRESSURE = -24.3861778 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.130E+01 -.115E+02 0.115E+02 0.163E+01 0.117E+02 -.108E+02 -.222E+00 -.296E+00 -.809E+00 0.136E-02 0.351E-02 0.295E-02
0.598E+01 -.740E+01 -.188E+00 -.702E+01 0.872E+01 0.112E+01 0.105E+01 -.130E+01 -.926E+00 -.106E-03 0.127E-02 -.281E-03
0.437E+01 -.273E+00 0.147E+01 -.435E+01 0.423E+00 -.155E+01 0.235E-01 -.130E+00 0.105E+00 0.125E-02 0.258E-02 0.244E-02
0.168E+02 -.168E+01 -.125E+02 -.167E+02 0.171E+01 0.119E+02 0.156E-01 0.630E-01 0.669E+00 -.190E-02 0.925E-04 -.138E-02
0.464E+02 -.407E+01 0.413E+02 -.477E+02 0.246E+01 -.432E+02 0.129E+01 0.175E+01 0.210E+01 -.234E-03 -.883E-03 -.110E-02
0.856E+01 -.513E+02 0.416E+02 -.107E+02 0.531E+02 -.447E+02 0.212E+01 -.184E+01 0.309E+01 0.287E-02 0.541E-03 0.160E-03
-.186E+01 0.108E+02 0.841E+01 0.212E+01 -.965E+01 -.744E+01 -.273E+00 -.105E+01 -.916E+00 -.645E-03 -.330E-02 -.396E-02
-.601E+01 0.552E+02 -.231E+02 0.448E+01 -.589E+02 0.235E+02 0.153E+01 0.370E+01 -.408E+00 0.302E-02 -.884E-03 0.173E-02
0.169E+01 0.592E+01 0.321E+01 -.195E+01 -.573E+01 -.320E+01 0.309E+00 -.329E+00 -.473E-01 0.398E-04 -.205E-02 0.350E-02
0.557E+02 0.136E+02 -.527E+02 -.569E+02 -.112E+02 0.547E+02 0.129E+01 -.229E+01 -.196E+01 -.118E-02 -.298E-02 -.379E-02
0.115E+02 0.473E+01 0.651E+01 -.105E+02 -.391E+01 -.618E+01 -.946E+00 -.742E+00 -.314E+00 -.745E-03 -.430E-02 0.404E-03
0.926E+01 -.110E+02 -.304E+01 -.983E+01 0.916E+01 0.234E+01 0.622E+00 0.182E+01 0.689E+00 -.124E-02 -.293E-02 -.404E-02
-.659E+02 -.583E+00 0.220E+02 0.692E+02 0.553E+00 -.221E+02 -.324E+01 -.716E-01 0.198E+00 -.143E-02 -.121E-03 -.345E-02
0.922E+01 0.138E+02 0.629E+00 -.899E+01 -.141E+02 -.831E+00 -.303E+00 0.260E+00 0.863E-01 0.160E-02 -.468E-03 0.494E-02
-.615E+01 0.680E+01 -.326E+01 0.620E+01 -.673E+01 0.236E+01 -.429E-01 -.196E+00 0.838E+00 -.136E-02 0.201E-02 -.129E-02
0.128E+02 -.615E+01 -.355E+01 -.131E+02 0.498E+01 0.351E+01 0.151E+00 0.126E+01 0.245E-01 0.132E-02 0.932E-03 0.316E-02
-.534E+02 0.781E+01 0.268E+02 0.569E+02 -.703E+01 -.281E+02 -.338E+01 -.746E+00 0.118E+01 -.516E-03 -.157E-02 -.367E-03
0.415E+02 -.768E+00 -.416E+02 -.437E+02 0.302E+01 0.443E+02 0.215E+01 -.236E+01 -.278E+01 -.215E-02 0.125E-02 0.607E-03
-.480E+01 0.428E+00 -.745E+01 0.417E+01 -.381E+00 0.628E+01 0.624E+00 -.807E-01 0.104E+01 0.706E-03 0.906E-03 0.176E-02
0.234E+02 -.107E+00 -.437E+01 -.220E+02 -.661E+00 0.319E+01 -.149E+01 0.785E+00 0.117E+01 -.216E-02 0.469E-02 0.300E-02
-.499E+02 0.633E+01 0.271E+02 0.540E+02 -.516E+01 -.275E+02 -.417E+01 -.132E+01 0.412E+00 -.181E-02 0.267E-02 0.971E-03
0.497E+02 0.191E+01 -.424E+02 -.514E+02 0.732E+00 0.444E+02 0.161E+01 -.262E+01 -.209E+01 0.292E-02 -.709E-03 -.685E-03
-.158E+01 -.997E+01 0.420E+00 0.908E+00 0.101E+02 -.122E+01 0.632E+00 -.109E+00 0.793E+00 0.528E-03 0.790E-03 -.283E-02
0.809E+01 -.437E+01 -.320E+01 -.766E+01 0.321E+01 0.371E+01 -.442E+00 0.111E+01 -.412E+00 0.241E-02 -.135E-03 -.253E-02
0.107E+02 -.128E+02 0.145E+02 -.953E+01 0.127E+02 -.138E+02 -.119E+01 0.869E-01 -.704E+00 0.597E-03 0.327E-02 -.129E-02
-.117E+02 -.106E+01 0.285E+01 0.108E+02 0.134E+01 -.190E+01 0.833E+00 -.203E+00 -.881E+00 -.882E-03 0.101E-03 0.198E-02
0.519E+01 0.275E+01 0.933E+01 -.543E+01 -.282E+01 -.936E+01 0.284E+00 0.659E-01 0.370E-01 -.180E-02 0.127E-02 -.114E-02
0.351E+01 0.432E+01 0.444E+01 -.299E+01 -.394E+01 -.453E+01 -.543E+00 -.319E+00 0.155E+00 -.955E-03 0.207E-03 -.701E-03
0.136E+02 -.892E+01 -.943E+01 -.125E+02 0.968E+01 0.934E+01 -.118E+01 -.690E+00 0.139E+00 -.117E-02 -.161E-02 -.117E-04
0.184E+01 -.494E+02 0.528E+02 -.444E+01 0.509E+02 -.553E+02 0.261E+01 -.145E+01 0.243E+01 -.162E-02 -.223E-03 -.200E-02
0.118E+02 0.107E+02 -.192E+01 -.115E+02 -.105E+02 0.311E+01 -.357E+00 -.203E+00 -.105E+01 0.172E-02 -.316E-02 0.507E-03
0.448E+00 0.593E+02 -.300E+02 -.156E+01 -.635E+02 0.300E+02 0.111E+01 0.421E+01 -.371E-01 -.437E-03 -.101E-02 0.157E-02
-.290E+01 0.926E+00 -.146E+01 0.253E+01 -.874E+00 0.844E+00 0.377E+00 -.595E-01 0.764E+00 0.912E-03 -.140E-02 0.193E-03
0.792E+01 0.963E+01 -.448E+01 -.652E+01 -.887E+01 0.324E+01 -.141E+01 -.666E+00 0.126E+01 0.228E-02 0.186E-03 -.319E-02
-.194E+02 0.113E+02 -.344E+02 0.220E+02 -.131E+02 0.378E+02 -.251E+01 0.170E+01 -.334E+01 0.492E-03 -.364E-02 -.705E-03
0.488E+02 -.100E+02 0.254E+02 -.529E+02 0.803E+01 -.266E+02 0.403E+01 0.192E+01 0.113E+01 0.866E-03 -.346E-02 -.335E-02
-.539E+01 0.728E+01 -.236E+01 0.407E+01 -.787E+01 0.187E+01 0.123E+01 0.469E+00 0.562E+00 0.619E-04 -.139E-02 -.596E-03
-.910E+01 0.151E+02 -.927E+01 0.872E+01 -.154E+02 0.884E+01 0.424E+00 0.283E+00 0.403E+00 -.729E-03 0.384E-03 0.292E-02
0.148E+02 0.136E+01 -.289E+01 -.144E+02 -.136E+01 0.318E+01 -.452E+00 -.913E-01 -.318E+00 0.113E-02 0.133E-02 0.223E-02
0.202E+01 0.495E+01 -.186E+01 -.191E+01 -.531E+01 0.198E+01 -.102E+00 0.399E+00 -.113E+00 0.866E-03 0.880E-03 0.379E-02
0.761E+01 -.517E+01 -.317E+01 -.750E+01 0.378E+01 0.293E+01 -.978E-01 0.131E+01 0.180E+00 0.234E-02 -.237E-02 -.393E-02
-.442E+01 0.337E+01 0.112E+02 0.428E+01 -.365E+01 -.107E+02 0.103E+00 0.171E+00 -.575E+00 0.132E-02 0.757E-03 0.647E-03
-.661E+00 0.389E+01 0.696E+01 -.439E+00 -.278E+01 -.677E+01 0.113E+01 -.121E+01 -.288E+00 0.942E-03 0.237E-02 0.157E-03
0.872E+01 0.691E+01 -.822E+01 -.738E+01 -.649E+01 0.735E+01 -.136E+01 -.367E+00 0.855E+00 0.411E-03 0.257E-02 0.144E-02
0.968E+01 0.201E+01 0.524E+00 -.892E+01 -.179E+01 -.823E+00 -.709E+00 -.304E+00 0.356E+00 0.547E-03 0.407E-02 0.416E-02
-.206E+00 0.634E+01 0.172E+01 0.113E+01 -.659E+01 -.150E+01 -.953E+00 0.313E+00 -.202E+00 0.730E-03 -.477E-03 -.643E-03
0.290E+01 -.144E+02 -.202E+01 -.291E+01 0.143E+02 0.215E+01 0.571E-01 0.162E+00 -.139E+00 0.553E-03 0.127E-02 0.129E-03
-.496E+01 -.969E+01 0.142E+01 0.508E+01 0.942E+01 -.324E+00 -.539E-01 0.283E+00 -.101E+01 -.450E-04 -.349E-03 -.479E-03
-.407E+01 -.123E+02 0.955E+01 0.484E+01 0.126E+02 -.924E+01 -.808E+00 -.271E+00 -.359E+00 -.101E-02 0.146E-02 -.709E-04
-.645E+02 0.167E+01 -.262E+02 0.679E+02 -.255E+01 0.274E+02 -.346E+01 0.968E+00 -.113E+01 0.266E-02 0.201E-02 0.231E-02
-.715E+01 -.188E+01 0.798E+01 0.717E+01 0.191E+01 -.803E+01 -.152E-01 -.462E-01 0.430E-01 0.101E-02 0.338E-02 -.128E-02
-.114E+02 -.241E+00 0.228E+00 0.115E+02 -.581E+00 -.104E+00 -.220E-02 0.989E+00 -.776E-01 0.261E-02 0.406E-02 -.230E-02
-.594E+01 -.651E+01 -.119E+02 0.721E+01 0.666E+01 0.113E+02 -.135E+01 -.775E-01 0.707E+00 -.234E-02 -.129E-02 0.123E-04
-.102E+02 -.577E+02 0.404E+02 0.767E+01 0.588E+02 -.431E+02 0.253E+01 -.116E+01 0.254E+01 -.168E-02 -.443E-03 -.148E-02
-.177E+01 0.176E+02 -.236E+00 0.181E+01 -.168E+02 0.210E+01 -.546E-02 -.769E+00 -.180E+01 -.128E-02 -.976E-03 0.131E-02
-.209E+02 0.513E+02 -.312E+02 0.191E+02 -.549E+02 0.309E+02 0.188E+01 0.373E+01 0.160E+00 -.369E-02 -.114E-02 0.346E-03
-.704E+01 0.380E+01 0.372E+01 0.692E+01 -.391E+01 -.341E+01 0.701E-01 0.617E-01 -.357E+00 -.642E-04 0.799E-03 0.120E-02
-.154E+02 0.195E+02 -.135E+01 0.166E+02 -.187E+02 0.528E+00 -.104E+01 -.606E+00 0.980E+00 0.152E-02 -.203E-03 -.457E-02
0.181E+01 0.632E+01 0.981E+01 -.156E+01 -.529E+01 -.936E+01 -.368E+00 -.915E+00 -.490E+00 0.119E-02 -.179E-02 -.213E-02
-.126E+02 -.205E+01 0.558E+01 0.117E+02 0.138E+01 -.564E+01 0.844E+00 0.647E+00 -.144E-01 -.496E-03 -.304E-02 -.374E-02
-.223E+02 -.787E+01 -.688E+01 0.208E+02 0.627E+01 0.657E+01 0.136E+01 0.149E+01 0.280E+00 -.110E-02 -.105E-02 -.166E-02
-.830E+01 0.137E+02 0.182E+01 0.816E+01 -.136E+02 -.148E+01 0.976E-01 -.724E-01 -.400E+00 -.135E-02 0.769E-03 0.575E-02
-.516E+01 0.367E+01 -.208E+01 0.522E+01 -.311E+01 0.255E+01 -.217E-01 -.679E+00 -.527E+00 -.122E-02 0.111E-02 0.178E-02
-.548E+01 0.100E+02 -.990E+01 0.601E+01 -.948E+01 0.963E+01 -.485E+00 -.420E+00 0.235E+00 -.210E-02 0.131E-02 0.258E-02
-.565E+02 -.251E+01 0.215E+02 0.608E+02 0.384E+01 -.223E+02 -.422E+01 -.134E+01 0.730E+00 -.165E-02 -.221E-02 -.615E-03
-.204E+02 0.347E+00 0.588E+01 0.201E+02 -.209E+00 -.545E+01 0.280E+00 -.141E+00 -.390E+00 0.686E-03 0.941E-04 0.163E-02
-.133E+02 -.689E+01 0.893E+00 0.125E+02 0.646E+01 -.145E+01 0.796E+00 0.385E+00 0.464E+00 -.130E-02 -.995E-03 -.238E-02
0.141E+01 0.392E+01 -.115E+01 -.194E+00 -.271E+01 0.153E+01 -.123E+01 -.128E+01 -.532E+00 0.854E-03 0.773E-04 -.144E-02
-.671E+01 -.778E+01 -.203E+01 0.717E+01 0.752E+01 0.222E+01 -.580E+00 0.152E+00 -.227E+00 -.539E-03 0.283E-02 0.170E-02
0.206E+02 -.939E+01 -.352E+02 -.224E+02 0.109E+02 0.385E+02 0.174E+01 -.147E+01 -.329E+01 -.127E-02 -.155E-02 0.132E-03
-.329E+01 -.132E+02 -.642E+01 0.340E+01 0.130E+02 0.575E+01 -.442E-01 0.196E+00 0.760E+00 -.165E-02 -.644E-03 -.380E-04
0.413E+01 0.808E+01 0.920E+01 -.298E+01 -.772E+01 -.827E+01 -.115E+01 -.340E+00 -.866E+00 -.111E-02 -.843E-03 -.134E-02
0.601E+01 -.563E+02 -.556E+02 -.781E+01 0.681E+02 0.693E+02 0.178E+01 -.117E+02 -.136E+02 0.101E-02 0.504E-02 0.634E-02
-.827E+01 0.243E+02 0.529E+02 0.153E+02 -.339E+02 -.681E+02 -.705E+01 0.959E+01 0.153E+02 -.238E-02 0.153E-02 0.280E-02
-.113E+02 -.465E+02 0.785E+02 0.144E+02 0.581E+02 -.931E+02 -.308E+01 -.116E+02 0.146E+02 0.125E-02 0.917E-02 0.955E-02
0.399E+02 0.356E+02 -.101E+03 -.409E+02 -.459E+02 0.117E+03 0.984E+00 0.102E+02 -.160E+02 -.357E-02 -.744E-02 -.813E-02
0.650E+02 -.130E+02 0.783E+02 -.789E+02 0.173E+02 -.947E+02 0.140E+02 -.416E+01 0.164E+02 -.502E-02 0.859E-03 0.754E-03
0.546E+02 0.270E+02 -.830E+02 -.676E+02 -.334E+02 0.987E+02 0.130E+02 0.639E+01 -.156E+02 -.125E-02 0.167E-02 -.127E-02
0.361E+00 -.791E+02 -.547E+02 0.917E+01 0.931E+02 0.677E+02 -.963E+01 -.140E+02 -.129E+02 0.783E-03 -.269E-02 -.425E-02
-.434E+02 -.601E+02 -.314E+02 0.590E+02 0.694E+02 0.424E+02 -.157E+02 -.933E+01 -.110E+02 -.181E-03 -.270E-02 -.659E-02
0.236E+02 -.199E+02 0.666E+02 -.282E+02 0.258E+02 -.770E+02 0.458E+01 -.607E+01 0.103E+02 0.331E-02 -.135E-01 -.105E-01
0.845E+01 0.959E+02 -.698E+02 -.799E+01 -.111E+03 0.865E+02 -.470E+00 0.147E+02 -.167E+02 0.467E-02 0.224E-02 0.107E-01
0.489E+02 0.263E+02 0.342E+02 -.585E+02 -.275E+02 -.446E+02 0.953E+01 0.122E+01 0.103E+02 0.515E-02 -.497E-02 -.913E-03
0.319E+02 -.210E+02 -.661E+02 -.411E+02 0.300E+02 0.803E+02 0.916E+01 -.903E+01 -.142E+02 0.347E-02 -.368E-02 0.239E-02
-.398E+02 -.297E+01 -.446E+02 0.514E+02 -.275E+01 0.601E+02 -.117E+02 0.575E+01 -.153E+02 0.827E-03 0.514E-02 0.408E-02
-.323E+02 -.370E+02 0.890E+02 0.439E+02 0.384E+02 -.105E+03 -.116E+02 -.144E+01 0.157E+02 0.617E-03 0.288E-02 0.309E-02
-.199E+01 -.263E+02 -.524E+02 0.425E+01 0.362E+02 0.653E+02 -.230E+01 -.986E+01 -.128E+02 -.312E-03 -.212E-02 0.469E-02
0.236E+02 0.699E+02 0.614E+02 -.211E+02 -.842E+02 -.795E+02 -.247E+01 0.143E+02 0.181E+02 -.262E-02 -.497E-02 -.704E-02
0.383E+01 -.402E+02 0.671E+02 -.386E+01 0.519E+02 -.812E+02 0.435E-01 -.116E+02 0.141E+02 -.150E-02 -.729E-02 0.320E-02
0.340E+02 0.201E+02 -.830E+02 -.352E+02 -.311E+02 0.977E+02 0.113E+01 0.110E+02 -.146E+02 -.777E-03 0.253E-02 -.153E-02
0.440E+02 -.518E+02 0.809E+02 -.568E+02 0.635E+02 -.978E+02 0.127E+02 -.117E+02 0.169E+02 -.245E-02 -.681E-02 0.265E-04
0.567E+02 0.248E+02 -.872E+02 -.711E+02 -.307E+02 0.106E+03 0.144E+02 0.589E+01 -.193E+02 -.374E-02 -.594E-02 -.361E-02
-.105E+03 0.289E+02 0.807E+02 0.122E+03 -.309E+02 -.100E+03 -.164E+02 0.204E+01 0.193E+02 -.328E-02 -.348E-02 -.141E-01
-.266E+02 -.644E+01 -.149E+02 0.270E+02 0.127E+02 0.209E+02 -.410E+00 -.630E+01 -.601E+01 -.103E-02 -.168E-02 -.696E-02
0.105E+02 0.489E+02 0.680E+02 -.951E+01 -.609E+02 -.836E+02 -.929E+00 0.120E+02 0.157E+02 0.312E-02 0.765E-03 0.668E-02
0.362E+02 -.958E+01 0.496E+02 -.524E+02 0.144E+02 -.606E+02 0.162E+02 -.483E+01 0.109E+02 -.200E-02 0.522E-02 -.247E-02
0.481E+02 0.225E+02 -.866E+02 -.529E+02 -.331E+02 0.102E+03 0.473E+01 0.106E+02 -.155E+02 0.165E-02 -.250E-02 0.172E-02
0.653E+02 -.145E+02 0.662E+02 -.781E+02 0.191E+02 -.807E+02 0.129E+02 -.460E+01 0.145E+02 0.357E-02 0.284E-02 0.170E-02
0.406E+02 0.433E+02 -.569E+02 -.512E+02 -.527E+02 0.689E+02 0.106E+02 0.936E+01 -.120E+02 0.190E-02 0.225E-02 0.418E-02
-.313E+02 -.154E+02 -.643E+02 0.448E+02 0.219E+02 0.797E+02 -.136E+02 -.653E+01 -.154E+02 -.158E-02 -.175E-02 0.874E-02
-.406E+02 0.256E+02 0.707E+02 0.533E+02 -.290E+02 -.866E+02 -.127E+02 0.339E+01 0.160E+02 0.133E-02 0.953E-03 0.111E-01
-.249E+02 -.469E+02 -.434E+02 0.303E+02 0.586E+02 0.592E+02 -.540E+01 -.117E+02 -.158E+02 -.758E-03 -.739E-02 0.214E-02
-.754E+00 0.584E+02 0.502E+02 0.706E+01 -.710E+02 -.661E+02 -.631E+01 0.127E+02 0.159E+02 -.214E-02 0.278E-02 0.450E-02
0.291E+02 -.149E+02 0.601E+02 -.403E+02 0.211E+02 -.737E+02 0.112E+02 -.605E+01 0.137E+02 0.171E-02 0.899E-03 0.523E-02
0.323E+02 0.200E+02 -.579E+02 -.366E+02 -.290E+02 0.711E+02 0.443E+01 0.915E+01 -.132E+02 -.176E-02 0.588E-02 0.397E-02
0.721E+02 -.318E+02 0.855E+02 -.869E+02 0.395E+02 -.105E+03 0.148E+02 -.782E+01 0.192E+02 -.296E-02 0.394E-02 0.651E-02
0.466E+02 0.335E+02 -.677E+02 -.573E+02 -.408E+02 0.820E+02 0.107E+02 0.720E+01 -.143E+02 0.731E-03 0.456E-02 0.660E-02
-.855E+02 0.687E+01 0.748E+02 0.999E+02 -.849E+01 -.911E+02 -.144E+02 0.161E+01 0.163E+02 -.327E-02 0.349E-02 0.373E-03
-.582E+02 -.240E+02 -.263E+02 0.682E+02 0.303E+02 0.365E+02 -.992E+01 -.619E+01 -.103E+02 -.180E-02 0.999E-02 -.396E-02
-.167E+02 0.616E+02 0.627E+02 0.254E+02 -.773E+02 -.805E+02 -.868E+01 0.157E+02 0.177E+02 0.316E-02 0.301E-02 -.390E-02
0.652E+02 -.139E+02 0.493E+02 -.836E+02 0.174E+02 -.584E+02 0.184E+02 -.354E+01 0.907E+01 -.521E-03 0.427E-02 -.407E-02
-.240E+02 0.508E+01 -.643E+02 0.314E+02 -.169E+02 0.802E+02 -.744E+01 0.119E+02 -.160E+02 0.444E-02 -.571E-04 -.392E-02
0.544E+02 -.542E+02 0.595E+02 -.689E+02 0.635E+02 -.748E+02 0.146E+02 -.924E+01 0.153E+02 0.342E-02 0.162E-02 -.437E-02
0.531E+02 0.423E+02 -.715E+02 -.651E+02 -.518E+02 0.865E+02 0.120E+02 0.948E+01 -.150E+02 -.828E-03 0.159E-02 -.745E-02
-.603E+02 0.656E+02 0.514E+02 0.721E+02 -.801E+02 -.636E+02 -.118E+02 0.145E+02 0.122E+02 0.624E-03 -.333E-02 0.175E-02
0.111E+02 -.624E+02 -.587E+02 -.117E+02 0.753E+02 0.752E+02 0.529E+00 -.130E+02 -.165E+02 0.657E-03 0.526E-02 0.502E-03
-.788E+01 0.389E+02 0.752E+02 0.925E+01 -.520E+02 -.920E+02 -.139E+01 0.131E+02 0.168E+02 -.821E-03 0.116E-03 0.316E-02
-.870E+01 -.436E+02 0.837E+02 0.131E+02 0.553E+02 -.992E+02 -.449E+01 -.117E+02 0.156E+02 -.629E-03 0.492E-02 0.163E-03
0.749E+01 0.483E+02 -.673E+02 -.922E+01 -.610E+02 0.834E+02 0.168E+01 0.126E+02 -.160E+02 0.716E-05 -.504E-02 -.452E-02
0.364E+02 -.320E+02 0.724E+02 -.482E+02 0.398E+02 -.864E+02 0.117E+02 -.783E+01 0.141E+02 0.248E-02 0.301E-02 -.418E-02
0.466E+02 0.102E+02 -.626E+02 -.593E+02 -.117E+02 0.782E+02 0.127E+02 0.141E+01 -.155E+02 -.263E-02 -.120E-03 -.223E-02
-.452E+02 -.561E+02 -.759E+02 0.593E+02 0.681E+02 0.905E+02 -.141E+02 -.120E+02 -.146E+02 -.168E-02 -.296E-02 0.284E-03
-.200E+02 0.278E+02 0.486E+02 0.322E+02 -.392E+02 -.606E+02 -.122E+02 0.113E+02 0.119E+02 -.397E-02 0.698E-03 0.173E-03
-.123E+02 -.596E+02 -.794E+02 0.177E+02 0.709E+02 0.952E+02 -.552E+01 -.114E+02 -.158E+02 0.418E-03 -.523E-03 -.261E-02
0.283E+02 -.359E+02 0.441E+02 -.310E+02 0.451E+02 -.568E+02 0.274E+01 -.910E+01 0.127E+02 0.142E-02 -.109E-01 -.538E-02
-.860E+01 0.991E+02 -.744E+02 0.101E+02 -.115E+03 0.907E+02 -.153E+01 0.155E+02 -.163E+02 -.671E-03 0.202E-02 0.632E-02
0.360E+02 0.460E+02 0.276E+02 -.459E+02 -.509E+02 -.389E+02 0.980E+01 0.483E+01 0.112E+02 -.197E-02 -.348E-02 0.126E-02
0.273E+02 -.269E+02 -.634E+02 -.326E+02 0.409E+02 0.752E+02 0.522E+01 -.141E+02 -.117E+02 0.251E-02 -.301E-02 0.291E-02
-.471E+02 -.146E+02 -.405E+02 0.615E+02 0.118E+02 0.570E+02 -.144E+02 0.284E+01 -.165E+02 -.153E-02 0.339E-02 -.165E-02
-.795E+01 -.406E+02 0.851E+02 0.173E+02 0.434E+02 -.986E+02 -.924E+01 -.281E+01 0.135E+02 0.427E-02 0.327E-02 -.845E-04
-.500E+01 -.268E+02 -.469E+02 0.638E+01 0.380E+02 0.603E+02 -.136E+01 -.113E+02 -.134E+02 -.133E-02 -.244E-02 -.151E-02
-.324E+02 0.268E+02 0.830E+02 0.419E+02 -.349E+02 -.990E+02 -.949E+01 0.808E+01 0.159E+02 0.106E-02 -.110E-02 -.405E-02
0.288E+02 -.478E+02 0.562E+02 -.355E+02 0.611E+02 -.724E+02 0.671E+01 -.133E+02 0.162E+02 0.130E-02 -.622E-02 -.235E-02
0.237E+02 0.421E+02 -.346E+02 -.269E+02 -.533E+02 0.477E+02 0.321E+01 0.114E+02 -.131E+02 0.175E-02 0.222E-02 -.101E-02
0.749E+02 -.274E+02 0.724E+02 -.899E+02 0.357E+02 -.880E+02 0.151E+02 -.837E+01 0.156E+02 0.312E-02 -.349E-02 -.531E-02
-.362E+02 -.240E+00 -.844E+02 0.492E+02 0.316E+01 0.102E+03 -.130E+02 -.286E+01 -.173E+02 0.195E-02 -.201E-02 -.855E-03
-.202E+02 0.277E+02 0.706E+02 0.337E+02 -.297E+02 -.911E+02 -.135E+02 0.193E+01 0.205E+02 -.264E-02 -.358E-02 -.518E-02
0.588E+02 -.581E+01 -.389E+02 -.698E+02 0.155E+02 0.470E+02 0.110E+02 -.967E+01 -.811E+01 0.192E-02 -.223E-02 -.214E-03
-.260E+02 0.533E+02 0.621E+02 0.309E+02 -.662E+02 -.784E+02 -.489E+01 0.129E+02 0.163E+02 0.288E-03 0.510E-03 0.619E-02
0.670E+01 -.393E+02 0.619E+02 -.559E+01 0.530E+02 -.766E+02 -.113E+01 -.136E+02 0.147E+02 0.536E-03 0.291E-02 0.246E-02
0.284E+02 0.418E+02 -.746E+02 -.356E+02 -.535E+02 0.905E+02 0.722E+01 0.116E+02 -.160E+02 0.113E-02 -.212E-02 0.135E-02
0.418E+02 -.114E+02 0.655E+02 -.551E+02 0.162E+02 -.812E+02 0.132E+02 -.475E+01 0.157E+02 -.197E-03 0.286E-02 0.429E-02
0.540E+02 0.454E+02 -.647E+02 -.671E+02 -.553E+02 0.790E+02 0.131E+02 0.991E+01 -.143E+02 0.194E-02 0.210E-02 0.470E-02
-.500E+02 -.243E+02 -.741E+02 0.628E+02 0.330E+02 0.891E+02 -.126E+02 -.875E+01 -.150E+02 0.152E-02 -.380E-03 0.172E-02
-.399E+02 0.471E+02 0.741E+02 0.543E+02 -.545E+02 -.915E+02 -.145E+02 0.737E+01 0.174E+02 0.315E-02 -.770E-03 0.497E-02
-.369E+02 -.202E+02 -.919E+02 0.462E+02 0.301E+02 0.110E+03 -.927E+01 -.992E+01 -.182E+02 0.257E-02 -.604E-02 -.566E-03
-.384E+01 0.451E+02 0.690E+02 0.481E+01 -.558E+02 -.838E+02 -.100E+01 0.108E+02 0.147E+02 0.231E-02 0.113E-02 0.248E-02
0.130E+02 -.338E+02 0.650E+02 -.139E+02 0.440E+02 -.786E+02 0.871E+00 -.100E+02 0.136E+02 0.189E-02 0.365E-02 -.162E-02
0.123E+02 0.409E+02 -.777E+02 -.173E+02 -.521E+02 0.956E+02 0.514E+01 0.112E+02 -.179E+02 -.734E-03 0.399E-02 0.469E-02
0.277E+02 -.534E+02 0.464E+02 -.395E+02 0.670E+02 -.576E+02 0.118E+02 -.136E+02 0.112E+02 -.136E-03 0.179E-03 0.124E-02
0.505E+02 0.283E+02 -.683E+02 -.652E+02 -.348E+02 0.841E+02 0.147E+02 0.656E+01 -.159E+02 0.757E-03 0.401E-02 0.394E-02
-.478E+02 -.133E+02 -.771E+02 0.631E+02 0.163E+02 0.953E+02 -.154E+02 -.302E+01 -.182E+02 0.345E-03 0.400E-02 0.287E-02
-.884E+01 0.361E+02 0.728E+02 0.214E+02 -.450E+02 -.888E+02 -.126E+02 0.888E+01 0.159E+02 -.259E-02 0.412E-02 0.120E-02
0.169E+02 -.439E+02 -.759E+02 -.179E+02 0.574E+02 0.932E+02 0.989E+00 -.134E+02 -.174E+02 0.197E-02 0.693E-02 0.135E-02
-.217E+02 0.365E+02 0.774E+02 0.255E+02 -.503E+02 -.950E+02 -.371E+01 0.138E+02 0.176E+02 -.292E-03 0.164E-02 -.256E-02
0.130E+02 -.523E+02 0.701E+02 -.151E+02 0.641E+02 -.871E+02 0.205E+01 -.118E+02 0.169E+02 0.245E-03 0.366E-02 0.157E-02
-.112E+02 0.865E+01 -.609E+02 0.136E+02 -.213E+02 0.793E+02 -.226E+01 0.126E+02 -.185E+02 -.141E-02 -.563E-03 -.384E-02
0.283E+02 -.453E+02 0.457E+02 -.395E+02 0.518E+02 -.577E+02 0.113E+02 -.652E+01 0.119E+02 -.322E-04 0.299E-03 -.115E-02
0.427E+02 0.106E+02 -.664E+02 -.548E+02 -.169E+02 0.807E+02 0.121E+02 0.638E+01 -.143E+02 0.143E-03 0.119E-02 -.137E-02
-.230E+02 -.333E+02 -.511E+02 0.360E+02 0.447E+02 0.627E+02 -.130E+02 -.114E+02 -.117E+02 0.374E-02 -.110E-02 -.365E-02
0.923E+00 0.437E+02 0.487E+02 0.907E+01 -.547E+02 -.598E+02 -.997E+01 0.109E+02 0.111E+02 0.350E-02 -.126E-02 -.323E-02
-.227E+02 -.495E+02 -.551E+02 0.241E+02 0.592E+02 0.686E+02 -.144E+01 -.964E+01 -.135E+02 -.113E-02 0.161E-02 0.155E-03
-.654E+02 0.360E+02 0.424E+02 0.750E+02 -.472E+02 -.560E+02 -.964E+01 0.111E+02 0.137E+02 0.528E-02 0.464E-02 -.103E-03
0.368E+00 -.502E+02 0.830E+02 -.307E+01 0.625E+02 -.991E+02 0.267E+01 -.122E+02 0.162E+02 -.999E-03 0.833E-02 0.392E-02
-.139E+02 0.545E+02 -.700E+02 0.104E+02 -.667E+02 0.856E+02 0.352E+01 0.121E+02 -.157E+02 0.111E-02 -.544E-02 -.101E-01
0.336E+02 -.304E+02 0.659E+02 -.457E+02 0.379E+02 -.797E+02 0.121E+02 -.745E+01 0.138E+02 0.103E-02 0.443E-02 0.327E-02
0.269E+02 0.421E+02 -.483E+02 -.385E+02 -.520E+02 0.611E+02 0.116E+02 0.993E+01 -.128E+02 0.596E-02 0.450E-02 0.473E-03
-.103E+03 -.506E+02 -.689E+02 0.119E+03 0.628E+02 0.824E+02 -.162E+02 -.124E+02 -.137E+02 0.190E-02 -.179E-02 -.474E-02
-.464E+02 0.199E+02 0.568E+02 0.595E+02 -.272E+02 -.714E+02 -.131E+02 0.734E+01 0.147E+02 -.158E-03 -.694E-03 0.307E-02
-.119E+02 -.521E+02 -.769E+02 0.129E+02 0.636E+02 0.914E+02 -.105E+01 -.114E+02 -.145E+02 -.210E-02 -.107E-02 -.376E-02
-.935E+01 -.294E+02 0.474E+02 0.903E+01 0.403E+02 -.617E+02 0.371E+00 -.109E+02 0.143E+02 -.121E-02 -.861E-02 -.526E-02
-.244E+02 0.862E+02 -.650E+02 0.279E+02 -.996E+02 0.798E+02 -.350E+01 0.135E+02 -.148E+02 -.232E-02 0.335E-02 0.904E-02
0.294E+02 0.167E+02 0.406E+02 -.408E+02 -.161E+02 -.535E+02 0.114E+02 -.570E+00 0.128E+02 -.623E-02 -.511E-02 -.709E-03
0.156E+02 -.927E+01 -.853E+02 -.247E+02 0.179E+02 0.101E+03 0.915E+01 -.864E+01 -.154E+02 -.459E-02 -.205E-02 0.718E-03
-.653E+02 -.342E+02 -.607E+02 0.788E+02 0.351E+02 0.789E+02 -.135E+02 -.827E+00 -.181E+02 -.294E-02 0.390E-02 0.286E-02
-.365E+02 -.323E+02 0.104E+03 0.485E+02 0.329E+02 -.122E+03 -.120E+02 -.572E+00 0.171E+02 -.395E-02 0.817E-03 -.434E-03
-.299E+02 -.312E+02 -.551E+02 0.351E+02 0.420E+02 0.705E+02 -.524E+01 -.110E+02 -.153E+02 0.215E-02 0.107E-02 0.348E-03
0.637E+01 0.541E+02 0.751E+02 -.131E+02 -.669E+02 -.901E+02 0.673E+01 0.128E+02 0.149E+02 0.176E-02 -.173E-02 -.797E-02
0.168E+01 -.296E+02 0.612E+02 -.403E+01 0.397E+02 -.745E+02 0.237E+01 -.101E+02 0.134E+02 0.107E-02 -.439E-02 -.133E-02
-.385E+02 0.364E+02 -.514E+02 0.437E+02 -.483E+02 0.645E+02 -.523E+01 0.118E+02 -.131E+02 0.251E-03 0.165E-02 -.189E-02
0.354E+02 -.537E+01 0.830E+02 -.485E+02 0.678E+01 -.995E+02 0.131E+02 -.139E+01 0.164E+02 -.163E-02 -.699E-02 -.135E-02
0.353E+02 0.118E+01 -.609E+02 -.490E+02 -.186E+01 0.780E+02 0.137E+02 0.685E+00 -.170E+02 0.352E-02 -.372E-02 -.348E-02
-.654E+02 0.956E+01 -.834E+02 0.814E+02 -.792E+01 0.100E+03 -.159E+02 -.166E+01 -.170E+02 -.832E-04 -.153E-02 -.750E-02
-.480E+02 0.347E+02 0.667E+02 0.622E+02 -.417E+02 -.823E+02 -.142E+02 0.703E+01 0.156E+02 0.185E-02 -.305E-03 -.425E-02
0.168E+02 -.295E+02 -.731E+02 -.239E+02 0.429E+02 0.887E+02 0.709E+01 -.135E+02 -.156E+02 -.125E-02 -.909E-03 -.208E-03
-.245E+02 0.501E+02 0.613E+02 0.269E+02 -.607E+02 -.768E+02 -.229E+01 0.105E+02 0.155E+02 -.299E-02 0.274E-03 0.744E-02
-.193E+02 -.406E+02 0.701E+02 0.214E+02 0.547E+02 -.863E+02 -.209E+01 -.140E+02 0.161E+02 -.660E-03 0.261E-02 0.909E-04
0.320E+02 0.329E+02 -.971E+02 -.426E+02 -.429E+02 0.115E+03 0.106E+02 0.100E+02 -.182E+02 -.493E-02 -.267E-02 0.355E-02
0.146E+02 -.478E+02 0.375E+02 -.239E+02 0.624E+02 -.467E+02 0.935E+01 -.146E+02 0.917E+01 -.290E-02 0.285E-02 0.846E-03
0.258E+02 0.370E+02 -.669E+02 -.381E+02 -.449E+02 0.804E+02 0.123E+02 0.793E+01 -.136E+02 -.508E-02 0.177E-02 0.319E-02
-.539E+02 -.101E+02 -.638E+02 0.662E+02 0.159E+02 0.784E+02 -.123E+02 -.583E+01 -.146E+02 -.255E-02 0.968E-03 0.899E-02
-.483E+02 0.372E+02 0.574E+02 0.603E+02 -.430E+02 -.713E+02 -.119E+02 0.586E+01 0.139E+02 -.521E-03 0.215E-02 0.590E-02
-.589E+02 -.334E+02 -.416E+02 0.683E+02 0.442E+02 0.555E+02 -.936E+01 -.109E+02 -.138E+02 0.205E-03 -.692E-02 0.323E-03
-.184E+02 0.286E+02 0.553E+02 0.176E+02 -.375E+02 -.668E+02 0.851E+00 0.902E+01 0.114E+02 0.170E-03 0.152E-02 0.152E-02
0.495E+02 -.216E+02 0.614E+02 -.684E+02 0.263E+02 -.762E+02 0.189E+02 -.456E+01 0.148E+02 -.113E-02 0.391E-03 0.142E-02
0.461E+02 0.837E+01 -.637E+02 -.642E+02 -.113E+02 0.783E+02 0.181E+02 0.298E+01 -.145E+02 -.125E-02 0.335E-02 0.750E-02
0.187E+02 -.404E+02 0.384E+02 -.269E+02 0.509E+02 -.467E+02 0.817E+01 -.105E+02 0.830E+01 -.135E-02 0.618E-04 0.597E-02
0.734E+01 0.469E+02 -.308E+02 -.148E+02 -.606E+02 0.366E+02 0.748E+01 0.137E+02 -.569E+01 0.371E-02 -.152E-02 0.341E-02
-.650E+02 0.311E+01 -.780E+02 0.789E+02 -.528E+01 0.962E+02 -.138E+02 0.219E+01 -.182E+02 0.162E-02 0.305E-02 -.976E-03
-.491E+02 0.136E+02 0.795E+02 0.633E+02 -.176E+02 -.962E+02 -.142E+02 0.404E+01 0.168E+02 0.128E-02 0.247E-02 0.159E-02
0.212E+01 -.530E+02 -.815E+02 -.570E+01 0.672E+02 0.987E+02 0.359E+01 -.142E+02 -.172E+02 -.870E-03 0.686E-02 -.269E-03
-.436E+02 0.582E+02 0.679E+02 0.530E+02 -.740E+02 -.856E+02 -.938E+01 0.159E+02 0.177E+02 -.248E-02 0.250E-02 -.446E-02
-.934E+01 -.606E+02 0.668E+02 0.873E+01 0.733E+02 -.846E+02 0.645E+00 -.127E+02 0.178E+02 -.486E-03 0.127E-02 0.865E-03
-.138E+01 0.164E+02 -.694E+02 -.514E+00 -.295E+02 0.878E+02 0.194E+01 0.132E+02 -.184E+02 -.162E-02 -.509E-03 -.526E-02
0.221E+02 -.103E+03 0.401E+02 -.306E+02 0.124E+03 -.467E+02 0.844E+01 -.211E+02 0.666E+01 0.291E-02 -.898E-03 -.716E-02
0.306E+02 0.200E+02 -.450E+02 -.400E+02 -.265E+02 0.548E+02 0.935E+01 0.643E+01 -.982E+01 -.482E-02 -.640E-03 -.432E-02
-.896E+02 0.565E+02 0.573E+02 0.106E+03 -.698E+02 -.704E+02 -.166E+02 0.133E+02 0.132E+02 -.117E-02 -.295E-02 -.251E-02
-.402E+01 -.198E+01 0.724E+01 0.229E+01 0.469E+01 -.589E+01 0.180E+01 -.273E+01 -.142E+01 0.328E-02 -.187E-02 -.102E-02
-.869E+00 -.741E+01 0.130E+02 0.406E+01 0.934E+01 -.119E+02 -.326E+01 -.201E+01 -.108E+01 0.290E-02 -.243E-02 -.265E-03
0.115E+02 0.655E+01 -.210E+02 -.136E+02 -.911E+01 0.196E+02 0.211E+01 0.253E+01 0.136E+01 0.858E-03 -.967E-03 -.490E-02
0.345E+01 0.375E+01 -.157E+02 -.512E+01 -.694E+01 0.148E+02 0.184E+01 0.329E+01 0.109E+01 -.250E-03 0.470E-02 0.137E-02
0.288E+01 0.665E+01 -.152E+02 -.354E+01 -.104E+02 0.147E+02 0.635E+00 0.371E+01 0.565E+00 0.977E-04 -.148E-02 -.766E-04
0.320E+01 -.470E+00 0.170E+02 0.391E-01 0.215E+01 -.160E+02 -.328E+01 -.179E+01 -.104E+01 0.716E-04 -.155E-02 -.194E-03
0.412E+01 -.167E+01 -.880E+01 -.274E+01 0.425E+01 0.770E+01 -.148E+01 -.253E+01 0.110E+01 0.256E-03 -.125E-02 -.314E-02
-.583E+01 -.118E+02 0.142E+02 0.844E+01 0.138E+02 -.130E+02 -.259E+01 -.207E+01 -.110E+01 -.129E-02 -.130E-02 -.295E-03
-.106E+02 -.287E+01 -.165E+02 0.959E+01 0.519E+00 0.156E+02 0.112E+01 0.224E+01 0.103E+01 -.295E-02 -.268E-02 -.378E-03
0.266E+01 0.390E+02 -.454E+01 -.283E+01 -.442E+02 0.600E+01 0.179E+00 0.516E+01 -.147E+01 0.384E-03 -.285E-02 0.954E-03
0.458E+02 -.121E+01 -.383E+01 -.508E+02 0.994E+00 0.494E+01 0.511E+01 0.180E+00 -.121E+01 0.130E-02 -.518E-03 -.135E-03
0.111E+01 -.435E+02 -.233E+01 -.605E+00 0.486E+02 0.152E+01 -.543E+00 -.521E+01 0.881E+00 -.795E-04 -.898E-03 -.567E-03
0.364E+01 -.409E+02 0.422E+01 -.374E+01 0.459E+02 -.567E+01 0.110E+00 -.505E+01 0.155E+01 -.389E-03 0.351E-02 -.393E-03
0.154E+02 -.367E+02 0.121E+02 -.164E+02 0.414E+02 -.144E+02 0.106E+01 -.472E+01 0.228E+01 0.562E-03 -.134E-02 0.434E-03
0.455E+02 -.306E+01 -.378E+01 -.505E+02 0.299E+01 0.520E+01 0.502E+01 0.256E-02 -.154E+01 0.110E-02 -.278E-03 -.118E-03
-.149E+01 0.416E+02 0.624E+01 0.154E+01 -.467E+02 -.753E+01 -.755E-01 0.517E+01 0.136E+01 -.891E-05 0.803E-03 -.596E-03
0.450E+02 0.782E+00 -.131E-01 -.501E+02 -.121E+01 0.830E+00 0.521E+01 0.459E+00 -.887E+00 0.107E-02 -.778E-04 -.469E-03
0.969E+01 -.363E+02 0.479E+01 -.102E+02 0.414E+02 -.670E+01 0.531E+00 -.514E+01 0.191E+01 -.340E-03 -.207E-02 0.247E-03
-.181E+02 -.418E+01 0.370E+02 0.210E+02 0.421E+01 -.414E+02 -.298E+01 -.796E-01 0.445E+01 0.205E-02 0.347E-03 -.253E-02
-.418E+01 0.123E+02 0.357E+02 0.461E+01 -.152E+02 -.402E+02 -.345E+00 0.295E+01 0.447E+01 0.364E-03 -.417E-03 -.185E-03
-.109E+02 0.961E+01 -.391E+02 0.136E+02 -.106E+02 0.435E+02 -.278E+01 0.875E+00 -.449E+01 -.120E-03 0.264E-03 -.165E-02
-.155E+02 0.668E+00 -.367E+02 0.184E+02 -.611E+00 0.409E+02 -.308E+01 -.147E+00 -.431E+01 0.124E-02 0.115E-02 0.180E-02
-.174E+02 -.989E+01 -.342E+02 0.207E+02 0.113E+02 0.382E+02 -.324E+01 -.144E+01 -.404E+01 -.953E-03 -.559E-03 -.128E-02
-.156E+01 0.152E+02 0.358E+02 0.160E+01 -.180E+02 -.401E+02 -.177E-02 0.288E+01 0.448E+01 -.104E-03 -.174E-03 0.412E-03
0.169E+02 -.501E+01 -.351E+02 -.198E+02 0.508E+01 0.395E+02 0.305E+01 0.124E-01 -.447E+01 0.677E-03 -.352E-03 -.204E-02
-.718E+01 0.112E+02 0.389E+02 0.816E+01 -.141E+02 -.433E+02 -.889E+00 0.295E+01 0.447E+01 -.653E-03 0.174E-03 0.785E-03
-.178E+02 -.324E+01 -.374E+02 0.208E+02 0.389E+01 0.417E+02 -.312E+01 -.692E+00 -.433E+01 -.152E-02 -.741E-03 -.125E-02
-----------------------------------------------------------------------------------------------
-.810E+01 0.175E+02 -.195E+01 -.107E-12 0.216E-12 0.433E-12 0.803E+01 -.175E+02 0.199E+01 0.399E-02 0.694E-02 -.115E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43893 1.30718 0.05440 0.103391 -0.067167 -0.064714
4.07203 1.02825 5.48185 0.003831 0.031258 0.004148
1.11592 3.84432 1.83965 0.049786 0.022202 0.024184
3.59755 3.49965 3.64460 0.060402 0.095950 0.074622
1.62893 1.29194 7.36170 0.045633 0.134926 0.144509
3.90563 0.82661 12.94285 -0.036465 -0.094737 -0.094797
0.96801 3.89213 9.08857 -0.012914 0.142242 0.053803
3.38485 3.48906 11.00428 -0.002754 0.030346 -0.007927
1.59797 6.34220 -0.01507 0.047994 -0.133745 -0.027422
4.05690 6.06421 5.37017 0.023535 0.112840 0.026061
0.97490 8.74105 1.88557 -0.013838 0.073070 0.021861
3.44497 8.47161 3.59731 0.047123 -0.025002 -0.023510
1.35442 6.47421 7.23607 0.037669 -0.102154 0.126755
4.00709 5.86738 12.84497 -0.068881 -0.017330 -0.111159
0.88108 8.79167 9.24591 0.005958 -0.118598 -0.064336
3.43063 8.30063 11.00255 -0.059979 0.090808 -0.004428
1.36651 11.23138 0.09084 0.027675 0.030820 -0.116508
4.07576 10.89744 5.48403 -0.017319 -0.107254 -0.146101
0.77813 13.65396 1.97629 -0.009063 -0.032711 -0.125635
3.41012 13.28203 3.62730 -0.072816 0.021163 -0.008052
1.43214 11.31410 7.42876 -0.131661 -0.150015 0.072424
4.02380 10.76135 12.84711 -0.040709 0.020914 -0.008951
1.15587 13.70931 9.35505 -0.035791 0.017139 -0.013358
3.69103 13.13302 11.02475 -0.008642 -0.047918 0.093749
6.40130 1.40183 0.05761 -0.032790 -0.018801 -0.083573
8.86588 1.05797 5.53554 -0.038514 0.071975 0.077285
6.01069 3.95054 1.78872 0.044797 0.001546 0.000122
8.44163 3.48024 3.66851 -0.018026 0.067523 0.059267
6.48162 1.47084 7.38485 -0.024450 0.067447 0.042721
8.75313 0.86042 12.88487 0.008999 0.007367 -0.019172
5.86061 4.04950 9.09698 -0.063092 0.019725 0.144741
8.26147 3.55889 11.01801 -0.008946 0.073711 0.024498
6.41868 6.40885 14.61550 0.010617 -0.008683 0.150241
9.00175 5.89244 5.52683 -0.001083 0.090752 0.018139
5.84479 8.78018 1.77014 0.025340 -0.052386 0.043976
8.43238 8.31748 3.69368 -0.066025 -0.052224 -0.091328
6.45101 6.45758 7.16874 -0.084316 -0.131304 0.071880
8.92684 5.89862 12.89292 0.043322 -0.020935 -0.023705
5.90705 8.77686 9.16702 -0.050875 -0.089166 -0.027663
8.33087 8.25899 10.99986 0.011235 0.036583 0.009680
6.46608 11.22303 0.03434 0.012514 -0.077438 -0.062535
8.89033 10.80791 5.55881 -0.036599 -0.113203 -0.062697
5.82338 13.70563 1.88250 0.032962 -0.101822 -0.105719
8.16676 13.31714 3.82746 -0.018850 0.055736 -0.011139
6.48840 11.21993 7.37859 0.059923 -0.080787 0.060969
8.82963 10.69350 12.83148 -0.025940 0.065326 0.021960
6.05170 13.70127 9.17392 0.053168 -0.015261 -0.007845
8.48199 13.14588 11.03734 0.067066 0.011139 0.085658
11.19254 1.37465 -0.01739 -0.034266 -0.008269 -0.046263
13.64490 0.89787 5.49284 -0.080325 0.092538 0.056051
10.90033 3.85673 1.81194 0.000013 -0.017126 -0.008949
13.35576 3.37881 3.65214 0.057209 0.170630 0.043864
11.33283 1.53462 7.35236 -0.085429 0.068305 0.128900
13.66475 0.91697 12.96873 -0.051244 -0.036219 -0.104395
10.78238 4.02711 9.18728 0.030160 0.058772 0.067579
13.23589 3.55706 11.01448 0.033245 0.044297 -0.084713
11.39849 6.34936 0.02057 -0.053036 -0.048713 -0.046005
13.71614 5.86660 5.47943 0.095292 0.155428 0.149744
10.81743 8.83648 1.85377 -0.118439 0.117291 -0.043909
13.22385 8.33540 3.69103 0.025356 -0.021376 -0.076997
11.38249 6.43267 7.37170 -0.075709 -0.106995 -0.024613
13.85329 5.95747 12.88475 -0.037192 0.022072 -0.054469
10.77983 8.84323 9.20485 0.037356 -0.114825 -0.058213
13.17430 8.46136 11.14918 0.041631 0.143945 -0.033995
11.09792 11.30203 -0.00292 0.012130 -0.010076 -0.060040
13.74294 10.77313 5.58125 0.033602 -0.002951 0.043042
10.46940 13.64496 1.80893 0.002812 -0.044611 -0.099116
12.92631 13.23188 3.74729 -0.007117 -0.068849 -0.152088
11.32119 11.25093 7.38741 -0.120997 -0.104044 -0.034353
13.72489 10.90401 12.89026 -0.010353 -0.005991 0.071747
10.93597 13.73656 9.16240 0.069415 -0.028311 0.093530
13.42973 13.28381 11.07486 -0.003307 0.017748 0.064278
1.06890 0.38976 1.33848 -0.016287 0.024825 0.039168
4.00594 2.02841 4.20499 -0.016045 -0.008056 0.030042
1.35429 2.83157 0.59118 0.045879 0.017902 -0.030237
3.79486 4.52336 4.89959 -0.075171 -0.096908 -0.010300
4.47803 3.82981 2.31456 -0.000807 0.055461 0.042513
2.05468 3.50870 3.13038 0.020396 -0.012607 0.020523
3.11873 1.49873 6.70748 -0.098166 -0.007644 0.000735
1.77929 0.31804 8.68101 -0.013323 -0.032649 0.024610
1.18371 2.72812 7.97772 -0.033851 -0.149517 -0.146058
3.71126 4.34599 12.35542 -0.005936 0.025582 0.039655
4.42910 3.74850 9.78330 -0.021925 0.009957 -0.075148
1.94478 3.90756 10.38040 -0.094509 0.021003 -0.017287
2.93276 0.92440 -0.47075 -0.114238 0.035228 0.111621
0.47566 1.15058 13.46435 -0.001104 -0.009513 0.030050
1.40916 5.31202 1.22457 -0.040203 0.024907 0.068243
3.82179 6.94750 4.01146 0.005735 0.009029 -0.000061
1.28691 7.80201 0.60386 0.012264 0.041190 0.027972
3.72188 9.39381 4.92575 -0.066658 0.056492 0.059745
4.27516 8.93257 2.26296 -0.064150 0.016843 0.018883
1.87076 8.46772 3.21323 -0.032382 0.017230 -0.029494
0.55631 6.11231 5.85372 -0.065841 0.015602 -0.062836
1.16462 5.28527 8.31912 -0.016543 -0.084547 -0.036898
3.74524 6.80486 11.54441 0.040923 -0.024697 0.000360
0.71575 7.78006 7.98766 0.037711 -0.020911 -0.005670
3.60554 9.27250 12.31142 -0.050762 -0.040256 -0.061217
4.37673 8.65337 9.71247 0.018653 0.024169 -0.002962
1.91488 8.31884 10.41416 0.043365 0.005838 0.001180
3.12508 6.26606 14.15404 -0.056116 0.020165 -0.003088
0.65777 6.06691 13.41340 0.016697 -0.028705 0.064958
1.29611 10.24327 1.37882 -0.028199 -0.043556 -0.011094
3.89086 11.82004 4.14019 -0.010497 0.032343 0.010198
0.76575 12.62883 0.71546 0.017130 0.095563 0.065225
3.62185 14.29451 4.89766 0.073474 0.100219 -0.031466
4.24600 13.67104 2.29102 0.023002 -0.065876 -0.006679
1.84523 13.28942 3.16079 0.084322 -0.026695 0.032935
0.55132 11.00162 6.08189 -0.014447 -0.005522 0.018701
1.39327 10.17904 8.59239 0.086334 0.138870 -0.108499
4.07835 11.61555 11.43593 0.062299 -0.003060 -0.039424
0.83628 12.64755 8.17336 0.035906 -0.033905 -0.094607
3.96902 14.00630 12.37678 0.019114 0.076368 -0.004291
4.51897 13.64994 9.72088 0.084032 0.006041 -0.018839
2.12917 13.18962 10.55383 0.043685 -0.044160 -0.017004
0.48477 10.69969 13.54874 -0.004214 0.002009 -0.028753
6.10258 0.48896 1.36521 0.003797 -0.035212 -0.018200
8.68685 1.95861 4.18853 -0.026391 -0.037697 0.008155
6.31111 2.94228 0.55175 -0.040655 0.049859 0.077316
8.68101 4.39750 4.99077 -0.045674 -0.047506 -0.021933
9.39112 3.85324 2.40879 -0.024729 0.005149 0.018054
6.92632 3.67795 3.10818 0.038442 -0.063789 0.038796
7.99554 1.55080 6.81908 0.061393 -0.019891 -0.107816
5.56189 0.96779 6.13545 -0.037792 -0.003884 -0.078749
6.40099 0.48088 8.67750 -0.061025 -0.082098 0.022963
6.11009 2.94269 7.93268 0.011099 0.026911 0.061992
8.63703 4.37811 12.38771 -0.035080 -0.040279 -0.000915
9.33815 3.68870 9.80512 -0.070525 -0.007749 -0.050250
6.90619 4.14459 10.32523 -0.048293 -0.036285 0.095568
7.89806 1.06881 -0.46406 -0.017528 -0.017627 0.019392
5.39115 1.19111 13.51322 0.123319 0.048647 0.064875
6.25245 5.43842 1.19072 0.014101 -0.023244 -0.028269
8.95682 6.87223 4.24379 0.038593 -0.019146 -0.040189
5.96800 7.88547 0.39498 -0.008820 -0.008649 0.034424
8.58754 9.32840 4.96930 0.025872 0.114738 0.034553
9.27299 8.78936 2.37465 0.074331 -0.050322 -0.046473
8.02059 6.25127 6.78890 0.003952 0.058099 -0.027424
5.65000 6.22858 5.77138 -0.088822 -0.022390 -0.049589
5.88144 5.47120 8.32439 0.026581 0.002710 -0.025317
8.74373 6.78980 11.54180 0.012365 0.014037 0.005679
6.19877 7.93837 7.79624 -0.025097 0.041266 -0.032035
8.40837 9.21876 12.31413 0.015925 -0.063483 -0.040181
9.24815 8.66589 9.71725 0.005257 0.001175 0.009693
6.81143 8.28031 10.42228 0.014005 0.043658 -0.031050
7.96596 6.37135 14.12166 0.064087 0.008782 -0.039244
5.55757 5.95930 13.31621 -0.008010 -0.025264 0.044690
6.38910 10.25898 1.34439 0.001358 0.006378 -0.028871
8.55210 11.82725 4.33717 -0.030410 0.059879 -0.016948
6.11290 12.70548 0.62148 -0.030632 0.132419 0.032076
8.39151 14.28498 5.11850 0.062873 0.008714 -0.010888
9.04377 13.80061 2.55585 0.035365 -0.035858 0.040223
6.63427 13.34978 3.25993 -0.031702 0.032401 -0.063550
8.04127 11.08876 6.92392 -0.071627 -0.043241 -0.035347
5.62505 10.84150 6.04212 -0.046073 0.028280 -0.026389
6.17202 10.31702 8.70442 0.016607 0.106399 -0.086008
8.74832 11.61507 11.48988 0.019136 0.029935 -0.058493
6.20662 12.74792 7.86716 -0.007514 0.012481 -0.065854
8.67248 14.02540 12.39171 0.094167 -0.034597 -0.047660
9.44928 13.60618 9.80992 0.095109 -0.001687 -0.038901
6.97300 13.27907 10.44303 -0.027868 0.028729 -0.047611
7.93821 11.23217 14.08197 -0.086664 -0.030209 -0.029011
5.50145 10.72372 13.54682 0.031466 -0.072865 -0.010564
10.86978 0.37253 1.21443 0.020578 0.012234 0.041980
13.73049 1.90879 4.20859 -0.008658 -0.119232 0.084838
10.98203 2.89109 0.50770 -0.033245 0.009637 0.077982
13.45375 4.35621 4.95577 0.046672 -0.078323 -0.073745
14.32287 3.79268 2.40811 -0.022981 -0.013331 0.020289
11.85243 3.38006 3.03815 -0.024967 0.018635 0.010118
12.85170 1.52336 6.78279 0.096440 -0.126029 -0.102398
10.39775 1.11576 6.08093 -0.053455 0.040198 0.025643
11.16053 0.53067 8.63298 0.016489 0.044255 0.018602
11.04861 3.03059 7.92580 0.055022 -0.052529 0.061138
13.63268 4.44499 12.32275 -0.004948 0.052200 0.044964
14.21581 3.73961 9.72863 -0.089310 0.004322 -0.015039
11.77517 3.99606 10.46043 -0.035458 -0.004196 0.073926
12.74982 1.16755 -0.43480 -0.012521 0.051117 0.088492
10.30512 1.14274 13.35195 -0.031045 0.022872 -0.021998
11.27254 5.34204 1.28771 -0.038042 -0.117528 0.073247
13.31445 6.81224 4.22645 -0.000626 0.026409 -0.064365
11.05440 7.81300 0.61618 0.028126 0.024381 0.022491
13.60703 9.28601 4.95115 -0.026706 0.005461 0.035960
14.16090 8.57737 2.37728 0.022221 0.010209 -0.016748
11.70417 8.57029 3.18536 0.027368 -0.000683 0.036671
12.91297 6.19017 6.87411 -0.023358 -0.021524 -0.012202
10.51581 5.99537 6.07690 -0.018246 0.018539 -0.008976
10.91288 5.54530 8.64036 -0.020922 -0.063542 -0.015044
13.57068 6.96564 11.63834 0.057931 -0.058811 0.020890
11.13430 7.96154 7.87104 -0.004539 0.034296 -0.023796
13.18190 9.42545 12.46375 -0.004867 -0.019500 -0.062591
14.17417 8.98010 9.97929 -0.018001 0.033378 0.016421
11.68684 8.45942 10.49620 0.003749 -0.019513 -0.063181
12.91480 6.29366 14.16882 0.020903 -0.014711 0.009855
10.43780 5.98415 13.48414 0.016415 0.017858 0.039444
11.17656 10.29981 1.27153 -0.037582 -0.120003 0.081909
13.31770 11.79523 4.39555 0.010604 0.080329 -0.086194
10.30128 12.62556 0.55267 0.006329 0.119880 0.109460
12.81686 14.30637 4.95806 0.045937 0.075302 0.085318
14.04467 13.68763 2.66413 0.019657 -0.003816 0.013461
11.53106 13.10804 2.92202 0.076093 0.020583 0.061855
12.85243 10.96398 6.93269 0.030874 0.028509 -0.034313
10.43557 10.93259 6.05063 0.069957 0.024060 0.062732
10.96700 10.38155 8.71796 0.011436 0.047591 -0.060109
13.81880 11.75447 11.46890 -0.005499 0.058299 -0.032391
11.11420 12.79665 7.84885 0.035278 0.013889 -0.019394
13.47617 14.07989 12.49938 0.044792 0.114656 0.012585
14.45224 14.02977 10.05332 0.010993 -0.055966 0.012360
11.97126 13.35769 10.36460 -0.087458 -0.017278 -0.009504
10.33752 10.65880 13.42653 0.049809 0.006893 0.023539
0.61530 0.46587 6.03997 0.082150 -0.019729 -0.067545
3.19020 1.74280 11.51223 -0.061338 -0.077256 0.018422
3.12407 6.76073 6.81736 0.014556 -0.039204 -0.004677
3.13535 11.66774 6.87406 0.173435 0.103608 0.132182
3.00310 11.63970 14.12310 -0.023429 -0.054951 0.035038
7.97869 1.82133 11.50908 -0.040790 -0.118014 -0.064564
6.71516 7.97409 3.17507 -0.099923 0.046488 0.000316
13.00762 1.80635 11.49520 0.017845 -0.040861 0.096931
12.74971 11.81468 14.16841 0.103361 -0.116196 0.148339
0.57955 14.13433 6.34668 0.012834 -0.011167 -0.005681
2.11315 1.70624 11.77764 0.075108 -0.039316 -0.092066
3.23516 7.84449 6.62433 -0.039904 -0.038784 0.071720
3.10178 12.72318 6.53907 0.012066 -0.050986 0.091981
2.76126 12.60172 13.64037 0.036627 0.047103 0.049584
6.92091 1.82374 11.84406 0.070074 -0.068918 -0.120352
6.74043 6.90745 2.88234 -0.020553 0.112705 0.081193
11.92111 1.70895 11.69390 0.103409 0.031630 -0.070307
12.62193 12.83262 13.78037 -0.002142 0.011007 -0.002661
1.23180 0.49186 5.12654 -0.036039 -0.057874 0.033319
3.27289 1.12492 10.60239 0.085643 0.074212 0.055137
3.70301 6.57414 7.73821 -0.060735 -0.078911 -0.065219
3.78385 11.68529 7.76942 -0.162392 -0.088605 -0.084008
3.67184 11.92078 0.22476 -0.018327 -0.033521 -0.030728
7.98962 1.21598 10.58470 0.047941 0.084353 0.112974
6.08673 7.99531 4.07648 0.058988 0.080139 -0.025469
13.19132 1.19991 10.59545 0.097279 0.095496 0.027711
13.38635 11.93781 0.33228 -0.098202 -0.040185 -0.067474
-----------------------------------------------------------------------------------
total drift: -0.056578 0.042706 0.044079
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.8112746568 eV
energy without entropy= -1773.9569372771 energy(sigma->0) = -1773.85982886
d Force = 0.4567855E-01[ 0.175E-01, 0.739E-01] d Energy = 0.4514586E-01 0.533E-03
d Force =-0.6876567E+00[-0.452E+00,-0.923E+00] d Ewald =-0.6876967E+00 0.400E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.045146 1 .order -0.045679 -0.073873 -0.017484
(g-gl).g = 0.151E+00 g.g = 0.170E+00 gl.gl = 0.211E+00
g(Force) = 0.170E+00 g(Stress)= 0.000E+00 ortho = 0.907E-03
gamma = 0.71806
trial = 0.43211
opt step = 0.57706 (harmonic = 0.56609) maximal distance =0.02184533
next E = -1773.814187 (d E = -0.04806)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4517390E-02 (-0.4291699E+00)
number of electron 1151.9999812 magnetization
augmentation part 79.2940985 magnetization
free energy = -0.177380675333E+04 energy without entropy= -0.177395130071E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.8215115E-02 (-0.9185939E-02)
number of electron 1151.9999811 magnetization
augmentation part 79.2940593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
0.8440
free energy = -0.177381496845E+04 energy without entropy= -0.177396007663E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5536286E-03 (-0.1699177E-03)
number of electron 1151.9999811 magnetization
augmentation part 79.2932568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
1.0080 1.8010
free energy = -0.177381441482E+04 energy without entropy= -0.177395934371E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3096064E-03 (-0.1370040E-03)
number of electron 1151.9999811 magnetization
augmentation part 79.2939004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.0760 0.9556 0.6867
free energy = -0.177381410521E+04 energy without entropy= -0.177395844638E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.5112917E-05 (-0.4849070E-04)
number of electron 1151.9999811 magnetization
augmentation part 79.2936459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.1878 0.7930 0.6769 0.6769
free energy = -0.177381411033E+04 energy without entropy= -0.177395797162E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1152257E-04 (-0.8384251E-05)
number of electron 1151.9999811 magnetization
augmentation part 79.2934752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.2828 0.9031 0.9031 0.7480 0.5842
free energy = -0.177381409880E+04 energy without entropy= -0.177395784366E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.7884781E-05 (-0.2499572E-05)
number of electron 1151.9999811 magnetization
augmentation part 79.2934752 magnetization
free energy = -0.177381409092E+04 energy without entropy= -0.177395765533E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7795 2 -87.8528 3 -87.6962 4 -87.7380 5 -87.3926
6 -87.3911 7 -87.4229 8 -87.1089 9 -87.6475 10 -87.2445
11 -87.5912 12 -87.6397 13 -87.0145 14 -87.5758 15 -87.4981
16 -87.6986 17 -87.1807 18 -87.4898 19 -87.7625 20 -87.8667
21 -87.2924 22 -87.3122 23 -87.7116 24 -87.7364 25 -87.7067
26 -87.7523 27 -87.7185 28 -87.7323 29 -87.7587 30 -87.2998
31 -87.5721 32 -87.1179 33 -87.6206 34 -87.5802 35 -87.2216
36 -87.1319 37 -87.6758 38 -87.6217 39 -87.7656 40 -87.6588
41 -87.7028 42 -87.7187 43 -87.8375 44 -87.7700 45 -87.8166
46 -87.5803 47 -87.8582 48 -87.7301 49 -87.7016 50 -87.2645
51 -87.6483 52 -87.6337 53 -87.7524 54 -87.3626 55 -87.5088
56 -87.1378 57 -87.6313 58 -87.5514 59 -87.5096 60 -87.6128
61 -87.5824 62 -87.6569 63 -87.6956 64 -87.5910 65 -87.0307
66 -87.7340 67 -87.6468 68 -87.7269 69 -87.7195 70 -87.2230
71 -87.8731 72 -87.7622 73 -73.6342 74 -73.6659 75 -73.5890
76 -73.5421 77 -73.5808 78 -73.5754 79 -73.5410 80 -73.5746
81 -73.4635 82 -73.4363 83 -73.4110 84 -73.2377 85 -73.5646
86 -73.7268 87 -73.5333 88 -73.3804 89 -73.5497 90 -73.6661
91 -73.4680 92 -73.5210 93 -73.3051 94 -73.2203 95 -73.4823
96 -73.1764 97 -73.4991 98 -73.5694 99 -73.4414 100 -73.5181
101 -73.5285 102 -73.4717 103 -73.5966 104 -73.4767 105 -73.8437
106 -73.6749 107 -73.7556 108 -73.5742 109 -73.4409 110 -73.4271
111 -73.5335 112 -73.5401 113 -73.7889 114 -73.7339 115 -73.3827
116 -73.6369 117 -73.6363 118 -73.6102 119 -73.5899 120 -73.5830
121 -73.6264 122 -73.5651 123 -73.7309 124 -73.7605 125 -73.5930
126 -73.4137 127 -73.3897 128 -73.2619 129 -73.4691 130 -73.6731
131 -73.5850 132 -73.3569 133 -73.4202 134 -73.5011 135 -73.3877
136 -73.6527 137 -73.4030 138 -73.5405 139 -73.5055 140 -73.6056
141 -73.5332 142 -73.5581 143 -73.5852 144 -73.5257 145 -73.5207
146 -73.4630 147 -73.6684 148 -73.7018 149 -73.6522 150 -73.5813
151 -73.6950 152 -73.6265 153 -73.6338 154 -73.6670 155 -73.5564
156 -73.7495 157 -73.4415 158 -73.7390 159 -73.7261 160 -73.5138
161 -73.4582 162 -73.6226 163 -73.4473 164 -73.5597 165 -73.4871
166 -73.5463 167 -73.5585 168 -73.4758 169 -73.6196 170 -73.6841
171 -73.5906 172 -73.5218 173 -73.3369 174 -73.3491 175 -73.5577
176 -73.6000 177 -73.5137 178 -73.4549 179 -73.4948 180 -73.5995
181 -73.5546 182 -73.4735 183 -73.5054 184 -73.4912 185 -73.4994
186 -73.5483 187 -73.5943 188 -73.4090 189 -73.4106 190 -73.5300
191 -73.5088 192 -73.5126 193 -73.3400 194 -73.6516 195 -73.3362
196 -73.4513 197 -73.6082 198 -73.6288 199 -73.5865 200 -73.5897
201 -73.5681 202 -73.5392 203 -73.6607 204 -73.5707 205 -73.7124
206 -73.7482 207 -73.3873 208 -51.0235 209 -50.9250 210 -50.8583
211 -51.0782 212 -50.8960 213 -50.8925 214 -50.7348 215 -50.9755
216 -50.6575 217 -35.1518 218 -35.1004 219 -34.9886 220 -35.2483
221 -35.1082 222 -35.0789 223 -34.8819 224 -35.0940 225 -34.9036
226 -35.1364 227 -35.0382 228 -34.9467 229 -35.1881 230 -35.0025
231 -34.9895 232 -34.9439 233 -35.0954 234 -34.8394
E-fermi : 0.3450 XC(G=0): -8.4377 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2348 2.00000
2 -19.0862 2.00000
3 -19.0549 2.00000
4 -19.0257 2.00000
5 -19.0038 2.00000
6 -18.9819 2.00000
7 -18.9541 2.00000
8 -18.9137 2.00000
9 -18.8747 2.00000
10 -18.8617 2.00000
11 -18.8496 2.00000
12 -18.8439 2.00000
13 -18.8090 2.00000
14 -18.8015 2.00000
15 -18.7964 2.00000
16 -18.7379 2.00000
17 -18.7238 2.00000
18 -18.7081 2.00000
19 -18.6993 2.00000
20 -18.6769 2.00000
21 -18.6567 2.00000
22 -18.6422 2.00000
23 -18.6221 2.00000
24 -18.5799 2.00000
25 -18.5710 2.00000
26 -18.5478 2.00000
27 -18.5099 2.00000
28 -18.4816 2.00000
29 -18.4388 2.00000
30 -18.4244 2.00000
31 -18.4061 2.00000
32 -18.3574 2.00000
33 -18.3468 2.00000
34 -18.3219 2.00000
35 -18.3005 2.00000
36 -18.2662 2.00000
37 -18.2345 2.00000
38 -18.2149 2.00000
39 -18.1997 2.00000
40 -18.1332 2.00000
41 -18.1080 2.00000
42 -18.0974 2.00000
43 -18.0371 2.00000
44 -18.0284 2.00000
45 -17.9970 2.00000
46 -17.9741 2.00000
47 -17.9393 2.00000
48 -17.9037 2.00000
49 -17.8865 2.00000
50 -17.8687 2.00000
51 -17.8507 2.00000
52 -17.8345 2.00000
53 -17.7990 2.00000
54 -17.7892 2.00000
55 -17.7727 2.00000
56 -17.7549 2.00000
57 -17.7401 2.00000
58 -17.7338 2.00000
59 -17.7164 2.00000
60 -17.6967 2.00000
61 -17.6764 2.00000
62 -17.6525 2.00000
63 -17.6407 2.00000
64 -17.6127 2.00000
65 -17.5908 2.00000
66 -17.5749 2.00000
67 -17.5439 2.00000
68 -17.4838 2.00000
69 -17.4620 2.00000
70 -17.4504 2.00000
71 -17.4445 2.00000
72 -17.4114 2.00000
73 -17.4022 2.00000
74 -17.3888 2.00000
75 -17.3693 2.00000
76 -17.3674 2.00000
77 -17.3525 2.00000
78 -17.3392 2.00000
79 -17.3328 2.00000
80 -17.3261 2.00000
81 -17.3220 2.00000
82 -17.3159 2.00000
83 -17.3097 2.00000
84 -17.3043 2.00000
85 -17.3022 2.00000
86 -17.2986 2.00000
87 -17.2887 2.00000
88 -17.2831 2.00000
89 -17.2766 2.00000
90 -17.2699 2.00000
91 -17.2630 2.00000
92 -17.2587 2.00000
93 -17.2546 2.00000
94 -17.2523 2.00000
95 -17.2408 2.00000
96 -17.2349 2.00000
97 -17.2275 2.00000
98 -17.2210 2.00000
99 -17.2137 2.00000
100 -17.2119 2.00000
101 -17.2069 2.00000
102 -17.2043 2.00000
103 -17.1979 2.00000
104 -17.1899 2.00000
105 -17.1867 2.00000
106 -17.1839 2.00000
107 -17.1764 2.00000
108 -17.1711 2.00000
109 -17.1663 2.00000
110 -17.1604 2.00000
111 -17.1594 2.00000
112 -17.1521 2.00000
113 -17.1493 2.00000
114 -17.1415 2.00000
115 -17.1343 2.00000
116 -17.1335 2.00000
117 -17.1243 2.00000
118 -17.1079 2.00000
119 -17.1057 2.00000
120 -17.0980 2.00000
121 -17.0944 2.00000
122 -17.0872 2.00000
123 -17.0825 2.00000
124 -17.0763 2.00000
125 -17.0757 2.00000
126 -17.0738 2.00000
127 -17.0661 2.00000
128 -17.0650 2.00000
129 -17.0474 2.00000
130 -17.0469 2.00000
131 -17.0304 2.00000
132 -17.0189 2.00000
133 -16.9974 2.00000
134 -16.8899 2.00000
135 -16.8504 2.00000
136 -10.5218 2.00000
137 -10.4399 2.00000
138 -10.4135 2.00000
139 -10.4019 2.00000
140 -10.3584 2.00000
141 -10.3261 2.00000
142 -10.2578 2.00000
143 -10.2252 2.00000
144 -10.1789 2.00000
145 -9.2049 2.00000
146 -8.7659 2.00000
147 -8.7328 2.00000
148 -8.7064 2.00000
149 -8.6563 2.00000
150 -8.5842 2.00000
151 -8.5257 2.00000
152 -8.4182 2.00000
153 -8.3817 2.00000
154 -8.3472 2.00000
155 -8.3343 2.00000
156 -8.3090 2.00000
157 -8.2810 2.00000
158 -8.2239 2.00000
159 -8.1753 2.00000
160 -8.1556 2.00000
161 -8.1411 2.00000
162 -8.0916 2.00000
163 -8.0539 2.00000
164 -7.9690 2.00000
165 -7.9131 2.00000
166 -7.8660 2.00000
167 -7.8570 2.00000
168 -7.8461 2.00000
169 -7.8183 2.00000
170 -7.7427 2.00000
171 -7.7086 2.00000
172 -7.6461 2.00000
173 -7.5820 2.00000
174 -7.5292 2.00000
175 -7.4677 2.00000
176 -7.2741 2.00000
177 -7.2384 2.00000
178 -7.2096 2.00000
179 -7.1821 2.00000
180 -7.1347 2.00000
181 -7.1033 2.00000
182 -7.0788 2.00000
183 -7.0348 2.00000
184 -6.9470 2.00000
185 -6.9163 2.00000
186 -6.6848 2.00000
187 -6.6171 2.00000
188 -6.5967 2.00000
189 -6.5410 2.00000
190 -6.4952 2.00000
191 -6.4760 2.00000
192 -6.4594 2.00000
193 -6.4335 2.00000
194 -6.4069 2.00000
195 -6.3895 2.00000
196 -6.3821 2.00000
197 -6.2807 2.00000
198 -6.2606 2.00000
199 -6.2327 2.00000
200 -6.2000 2.00000
201 -6.1721 2.00000
202 -6.1087 2.00000
203 -6.0791 2.00000
204 -6.0539 2.00000
205 -6.0403 2.00000
206 -6.0133 2.00000
207 -5.9771 2.00000
208 -5.9258 2.00000
209 -5.9097 2.00000
210 -5.8885 2.00000
211 -5.8003 2.00000
212 -5.7577 2.00000
213 -5.7125 2.00000
214 -5.7029 2.00000
215 -5.6684 2.00000
216 -5.5964 2.00000
217 -5.5022 2.00000
218 -5.4729 2.00000
219 -5.4412 2.00000
220 -5.4088 2.00000
221 -5.3927 2.00000
222 -5.3696 2.00000
223 -5.3607 2.00000
224 -5.3495 2.00000
225 -5.3368 2.00000
226 -5.3308 2.00000
227 -5.3042 2.00000
228 -5.2861 2.00000
229 -5.2657 2.00000
230 -5.2626 2.00000
231 -5.2498 2.00000
232 -5.2457 2.00000
233 -5.2231 2.00000
234 -5.2206 2.00000
235 -5.2097 2.00000
236 -5.2084 2.00000
237 -5.1970 2.00000
238 -5.1871 2.00000
239 -5.1727 2.00000
240 -5.1534 2.00000
241 -5.1406 2.00000
242 -5.1367 2.00000
243 -5.1291 2.00000
244 -5.1211 2.00000
245 -5.1146 2.00000
246 -5.1064 2.00000
247 -5.0965 2.00000
248 -5.0897 2.00000
249 -5.0831 2.00000
250 -5.0745 2.00000
251 -5.0727 2.00000
252 -5.0570 2.00000
253 -5.0499 2.00000
254 -5.0422 2.00000
255 -5.0356 2.00000
256 -5.0246 2.00000
257 -5.0181 2.00000
258 -4.9987 2.00000
259 -4.9972 2.00000
260 -4.9932 2.00000
261 -4.9740 2.00000
262 -4.9606 2.00000
263 -4.9578 2.00000
264 -4.9507 2.00000
265 -4.9448 2.00000
266 -4.9271 2.00000
267 -4.9161 2.00000
268 -4.9057 2.00000
269 -4.8915 2.00000
270 -4.8832 2.00000
271 -4.8790 2.00000
272 -4.8685 2.00000
273 -4.8539 2.00000
274 -4.8173 2.00000
275 -4.8102 2.00000
276 -4.7757 2.00000
277 -4.7717 2.00000
278 -4.7377 2.00000
279 -4.7150 2.00000
280 -3.7234 2.00000
281 -3.6602 2.00000
282 -3.6468 2.00000
283 -3.6225 2.00000
284 -3.5694 2.00000
285 -3.5297 2.00000
286 -3.4886 2.00000
287 -3.4792 2.00000
288 -3.4593 2.00000
289 -3.4159 2.00000
290 -3.3717 2.00000
291 -3.3459 2.00000
292 -3.3269 2.00000
293 -3.3019 2.00000
294 -3.2949 2.00000
295 -3.2444 2.00000
296 -3.2321 2.00000
297 -3.1805 2.00000
298 -3.0617 2.00000
299 -3.0448 2.00000
300 -3.0390 2.00000
301 -3.0051 2.00000
302 -2.9965 2.00000
303 -2.9816 2.00000
304 -2.9790 2.00000
305 -2.9484 2.00000
306 -2.9404 2.00000
307 -2.9359 2.00000
308 -2.9186 2.00000
309 -2.9170 2.00000
310 -2.9094 2.00000
311 -2.8967 2.00000
312 -2.8816 2.00000
313 -2.8780 2.00000
314 -2.8630 2.00000
315 -2.8426 2.00000
316 -2.8379 2.00000
317 -2.8177 2.00000
318 -2.8071 2.00000
319 -2.8018 2.00000
320 -2.7833 2.00000
321 -2.7556 2.00000
322 -2.7398 2.00000
323 -2.7357 2.00000
324 -2.7285 2.00000
325 -2.7063 2.00000
326 -2.6967 2.00000
327 -2.6810 2.00000
328 -2.6588 2.00000
329 -2.6522 2.00000
330 -2.6315 2.00000
331 -2.6230 2.00000
332 -2.6086 2.00000
333 -2.6009 2.00000
334 -2.5887 2.00000
335 -2.5846 2.00000
336 -2.5647 2.00000
337 -2.5606 2.00000
338 -2.5368 2.00000
339 -2.5155 2.00000
340 -2.5085 2.00000
341 -2.5029 2.00000
342 -2.4941 2.00000
343 -2.4876 2.00000
344 -2.4731 2.00000
345 -2.4627 2.00000
346 -2.4539 2.00000
347 -2.4360 2.00000
348 -2.4323 2.00000
349 -2.4229 2.00000
350 -2.4063 2.00000
351 -2.3992 2.00000
352 -2.3901 2.00000
353 -2.3871 2.00000
354 -2.3638 2.00000
355 -2.3586 2.00000
356 -2.3401 2.00000
357 -2.3300 2.00000
358 -2.3252 2.00000
359 -2.3181 2.00000
360 -2.3098 2.00000
361 -2.2945 2.00000
362 -2.2906 2.00000
363 -2.2702 2.00000
364 -2.2551 2.00000
365 -2.2423 2.00000
366 -2.2278 2.00000
367 -2.2197 2.00000
368 -2.1966 2.00000
369 -2.1809 2.00000
370 -2.1601 2.00000
371 -2.1525 2.00000
372 -2.1371 2.00000
373 -2.1329 2.00000
374 -2.1200 2.00000
375 -2.1125 2.00000
376 -2.1102 2.00000
377 -2.0990 2.00000
378 -2.0882 2.00000
379 -2.0777 2.00000
380 -2.0713 2.00000
381 -2.0545 2.00000
382 -2.0435 2.00000
383 -2.0327 2.00000
384 -2.0269 2.00000
385 -2.0214 2.00000
386 -2.0100 2.00000
387 -1.9969 2.00000
388 -1.9891 2.00000
389 -1.9844 2.00000
390 -1.9771 2.00000
391 -1.9504 2.00000
392 -1.9468 2.00000
393 -1.9396 2.00000
394 -1.9329 2.00000
395 -1.9138 2.00000
396 -1.9018 2.00000
397 -1.8921 2.00000
398 -1.8773 2.00000
399 -1.8624 2.00000
400 -1.8619 2.00000
401 -1.8585 2.00000
402 -1.8494 2.00000
403 -1.8371 2.00000
404 -1.8359 2.00000
405 -1.8245 2.00000
406 -1.8097 2.00000
407 -1.8023 2.00000
408 -1.8003 2.00000
409 -1.7813 2.00000
410 -1.7727 2.00000
411 -1.7666 2.00000
412 -1.7629 2.00000
413 -1.7479 2.00000
414 -1.7286 2.00000
415 -1.7266 2.00000
416 -1.7069 2.00000
417 -1.7039 2.00000
418 -1.6925 2.00000
419 -1.6876 2.00000
420 -1.6769 2.00000
421 -1.6695 2.00000
422 -1.6574 2.00000
423 -1.6521 2.00000
424 -1.6387 2.00000
425 -1.6301 2.00000
426 -1.6132 2.00000
427 -1.6049 2.00000
428 -1.5955 2.00000
429 -1.5938 2.00000
430 -1.5881 2.00000
431 -1.5724 2.00000
432 -1.5690 2.00000
433 -1.5654 2.00000
434 -1.5555 2.00000
435 -1.5506 2.00000
436 -1.5292 2.00000
437 -1.5165 2.00000
438 -1.5015 2.00000
439 -1.4932 2.00000
440 -1.4718 2.00000
441 -1.4634 2.00000
442 -1.4609 2.00000
443 -1.4413 2.00000
444 -1.4195 2.00000
445 -1.4189 2.00000
446 -1.3991 2.00000
447 -1.3968 2.00000
448 -1.3777 2.00000
449 -1.3689 2.00000
450 -1.3647 2.00000
451 -1.3525 2.00000
452 -1.3433 2.00000
453 -1.3391 2.00000
454 -1.3268 2.00000
455 -1.3114 2.00000
456 -1.3047 2.00000
457 -1.2957 2.00000
458 -1.2868 2.00000
459 -1.2787 2.00000
460 -1.2625 2.00000
461 -1.2558 2.00000
462 -1.2368 2.00000
463 -1.2300 2.00000
464 -1.2206 2.00000
465 -1.2113 2.00000
466 -1.2010 2.00000
467 -1.1916 2.00000
468 -1.1848 2.00000
469 -1.1719 2.00000
470 -1.1431 2.00000
471 -1.1395 2.00000
472 -1.1287 2.00000
473 -1.1235 2.00000
474 -1.0978 2.00000
475 -1.0881 2.00000
476 -1.0828 2.00000
477 -1.0700 2.00000
478 -1.0629 2.00000
479 -1.0403 2.00000
480 -1.0373 2.00000
481 -1.0015 2.00000
482 -0.9912 2.00000
483 -0.9817 2.00000
484 -0.9653 2.00000
485 -0.9597 2.00000
486 -0.9329 2.00000
487 -0.9282 2.00000
488 -0.9092 2.00000
489 -0.8987 2.00000
490 -0.8911 2.00000
491 -0.8878 2.00000
492 -0.8813 2.00000
493 -0.8719 2.00000
494 -0.8661 2.00000
495 -0.8548 2.00000
496 -0.8392 2.00000
497 -0.8345 2.00000
498 -0.8259 2.00000
499 -0.8122 2.00000
500 -0.8084 2.00000
501 -0.7919 2.00000
502 -0.7804 2.00000
503 -0.7765 2.00000
504 -0.7655 2.00000
505 -0.7418 2.00000
506 -0.7404 2.00000
507 -0.7274 2.00000
508 -0.7249 2.00000
509 -0.7132 2.00000
510 -0.7065 2.00000
511 -0.6894 2.00000
512 -0.6849 2.00000
513 -0.6815 2.00000
514 -0.6733 2.00000
515 -0.6576 2.00000
516 -0.6514 2.00000
517 -0.6348 2.00000
518 -0.6225 2.00000
519 -0.6183 2.00000
520 -0.6061 2.00000
521 -0.5923 2.00000
522 -0.5738 2.00000
523 -0.5654 2.00000
524 -0.5615 2.00000
525 -0.5490 2.00000
526 -0.5401 2.00000
527 -0.5264 2.00000
528 -0.5176 2.00000
529 -0.5133 2.00000
530 -0.5067 2.00000
531 -0.4845 2.00000
532 -0.4808 2.00000
533 -0.4589 2.00000
534 -0.4567 2.00000
535 -0.4417 2.00000
536 -0.4380 2.00000
537 -0.4194 2.00000
538 -0.4073 2.00000
539 -0.3969 2.00000
540 -0.3919 2.00000
541 -0.3789 2.00000
542 -0.3705 2.00001
543 -0.3502 2.00001
544 -0.3448 2.00001
545 -0.3375 2.00002
546 -0.3148 2.00003
547 -0.3056 2.00004
548 -0.2982 2.00005
549 -0.2951 2.00006
550 -0.2720 2.00012
551 -0.2712 2.00012
552 -0.2525 2.00020
553 -0.2312 2.00036
554 -0.2202 2.00048
555 -0.2151 2.00055
556 -0.1837 2.00119
557 -0.1798 2.00131
558 -0.1707 2.00162
559 -0.1577 2.00218
560 -0.1252 2.00439
561 -0.1116 2.00578
562 -0.1040 2.00670
563 -0.0965 2.00773
564 -0.0784 2.01076
565 -0.0590 2.01496
566 -0.0444 2.01889
567 -0.0240 2.02550
568 -0.0031 2.03361
569 0.0099 2.03923
570 0.0973 2.07086
571 0.1242 2.06564
572 0.1332 2.06047
573 0.1771 1.99912
574 0.1944 1.95426
575 0.2101 1.90146
576 0.2390 1.77229
577 5.6923 0.00000
578 6.6918 0.00000
579 6.7161 0.00000
580 6.7241 0.00000
581 6.7658 0.00000
582 6.8292 0.00000
583 6.8954 0.00000
584 7.3440 0.00000
585 7.4187 0.00000
586 7.4289 0.00000
587 7.4568 0.00000
588 7.4714 0.00000
589 7.4968 0.00000
590 7.5163 0.00000
591 7.5263 0.00000
592 7.5432 0.00000
593 7.5664 0.00000
594 7.5963 0.00000
595 7.6647 0.00000
596 7.8362 0.00000
597 7.9107 0.00000
598 7.9719 0.00000
599 7.9882 0.00000
600 8.0000 0.00000
601 8.0671 0.00000
602 8.0912 0.00000
603 8.1191 0.00000
604 8.1455 0.00000
605 8.1628 0.00000
606 8.1960 0.00000
607 8.2276 0.00000
608 8.2502 0.00000
609 8.2692 0.00000
610 8.3094 0.00000
611 8.3288 0.00000
612 8.3668 0.00000
613 8.3765 0.00000
614 8.4230 0.00000
615 8.4586 0.00000
616 8.4738 0.00000
617 8.5139 0.00000
618 8.5146 0.00000
619 8.5319 0.00000
620 8.5648 0.00000
621 8.5929 0.00000
622 8.6294 0.00000
623 8.6313 0.00000
624 8.6601 0.00000
625 8.6794 0.00000
626 8.7046 0.00000
627 8.7261 0.00000
628 8.7507 0.00000
629 8.7799 0.00000
630 8.7996 0.00000
631 8.8057 0.00000
632 8.8237 0.00000
633 8.8495 0.00000
634 8.8639 0.00000
635 8.8887 0.00000
636 8.9008 0.00000
637 8.9275 0.00000
638 8.9513 0.00000
639 8.9734 0.00000
640 8.9898 0.00000
641 8.9957 0.00000
642 9.0090 0.00000
643 9.0530 0.00000
644 9.0707 0.00000
645 9.0748 0.00000
646 9.0822 0.00000
647 9.0952 0.00000
648 9.1390 0.00000
649 9.1484 0.00000
650 9.1626 0.00000
651 9.1790 0.00000
652 9.2048 0.00000
653 9.2074 0.00000
654 9.2219 0.00000
655 9.2381 0.00000
656 9.2500 0.00000
657 9.2684 0.00000
658 9.2877 0.00000
659 9.2944 0.00000
660 9.3067 0.00000
661 9.3324 0.00000
662 9.3444 0.00000
663 9.3536 0.00000
664 9.3565 0.00000
665 9.3640 0.00000
666 9.3861 0.00000
667 9.4216 0.00000
668 9.4289 0.00000
669 9.4468 0.00000
670 9.4601 0.00000
671 9.4801 0.00000
672 9.4855 0.00000
673 9.5043 0.00000
674 9.5119 0.00000
675 9.5254 0.00000
676 9.5369 0.00000
677 9.5512 0.00000
678 9.5709 0.00000
679 9.5776 0.00000
680 9.5971 0.00000
681 9.6094 0.00000
682 9.6271 0.00000
683 9.6345 0.00000
684 9.6466 0.00000
685 9.6564 0.00000
686 9.6644 0.00000
687 9.6808 0.00000
688 9.7000 0.00000
689 9.7155 0.00000
690 9.7255 0.00000
691 9.7393 0.00000
692 9.7560 0.00000
693 9.7651 0.00000
694 9.7770 0.00000
695 9.7898 0.00000
696 9.8128 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.907 26.382 -0.000 -0.001 -0.001 -0.000 -0.003 -0.002
26.382 36.817 -0.000 -0.002 -0.001 -0.001 -0.004 -0.002
-0.000 -0.000 4.236 -0.000 0.000 7.899 -0.001 0.000
-0.001 -0.002 -0.000 4.236 -0.000 -0.001 7.899 -0.000
-0.001 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
-0.000 -0.001 7.899 -0.001 0.000 14.737 -0.001 0.001
-0.003 -0.004 -0.001 7.899 -0.000 -0.001 14.737 -0.000
-0.002 -0.002 0.000 -0.000 7.898 0.001 -0.000 14.736
total augmentation occupancy for first ion, spin component: 1
13.192 -6.979 0.184 0.193 0.159 -0.073 -0.076 -0.063
-6.979 3.821 -0.116 -0.113 -0.101 0.043 0.043 0.037
0.184 -0.116 6.011 0.044 -0.216 -1.978 -0.012 0.083
0.193 -0.113 0.044 6.452 -0.149 -0.012 -2.156 0.054
0.159 -0.101 -0.216 -0.149 5.743 0.083 0.054 -1.875
-0.073 0.043 -1.978 -0.012 0.083 0.671 0.004 -0.032
-0.076 0.043 -0.012 -2.156 0.054 0.004 0.740 -0.020
-0.063 0.037 0.083 0.054 -1.875 -0.032 -0.020 0.632
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13805.46176-13507.52697-11169.06204 175.92521 370.30748 153.12654
Hartree 9383.51746 9486.02039 10053.72776 74.05856 183.92487 64.87511
E(xc) -5307.56163 -5306.92628 -5304.16764 0.16071 0.33924 0.13401
Local -12400.47291-12756.02347-15465.45794 -242.41564 -532.26144 -205.50265
n-local -1146.41856 -1148.14762 -1063.40176 3.87159 3.72701 1.66883
augment 587.76591 586.48155 567.54779 -0.78368 -1.65706 -0.91234
Kinetic 21242.23227 21195.91159 20845.55916 -13.38644 -38.40693 -18.94551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7532257 -21.5648206 -106.6086784 -2.5696947 -14.0268256 -5.5559989
in kB -8.9052270 -10.8171679 -53.4761683 -1.2889891 -7.0360209 -2.7869545
external PRESSURE = -24.3995211 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.123E+01 -.113E+02 0.115E+02 0.157E+01 0.116E+02 -.107E+02 -.250E+00 -.295E+00 -.790E+00 -.119E-02 -.129E-02 0.510E-02
0.590E+01 -.740E+01 0.112E+00 -.695E+01 0.872E+01 0.861E+00 0.107E+01 -.128E+01 -.100E+01 -.298E-02 -.555E-02 -.186E-03
0.428E+01 -.235E+00 0.126E+01 -.429E+01 0.389E+00 -.137E+01 0.696E-01 -.119E+00 0.167E+00 -.986E-03 -.405E-02 0.752E-03
0.167E+02 -.166E+01 -.124E+02 -.167E+02 0.167E+01 0.118E+02 0.358E-01 0.990E-01 0.663E+00 -.492E-03 -.524E-02 0.468E-03
0.464E+02 -.409E+01 0.413E+02 -.476E+02 0.248E+01 -.433E+02 0.132E+01 0.177E+01 0.210E+01 0.115E-03 -.892E-02 -.517E-02
0.882E+01 -.511E+02 0.417E+02 -.109E+02 0.528E+02 -.449E+02 0.206E+01 -.189E+01 0.302E+01 -.570E-03 -.480E-03 0.261E-02
-.222E+01 0.105E+02 0.817E+01 0.241E+01 -.935E+01 -.721E+01 -.190E+00 -.949E+00 -.888E+00 0.204E-03 -.763E-02 -.186E-02
-.594E+01 0.553E+02 -.233E+02 0.438E+01 -.590E+02 0.236E+02 0.159E+01 0.368E+01 -.368E+00 0.990E-03 -.195E-02 0.282E-03
0.185E+01 0.590E+01 0.334E+01 -.207E+01 -.570E+01 -.331E+01 0.272E+00 -.334E+00 -.663E-01 -.746E-03 -.924E-03 0.233E-02
0.557E+02 0.135E+02 -.527E+02 -.569E+02 -.111E+02 0.547E+02 0.129E+01 -.224E+01 -.196E+01 0.967E-03 -.578E-03 -.216E-02
0.115E+02 0.474E+01 0.677E+01 -.106E+02 -.395E+01 -.639E+01 -.100E+01 -.759E+00 -.355E+00 0.821E-03 0.317E-02 0.181E-02
0.937E+01 -.110E+02 -.286E+01 -.992E+01 0.914E+01 0.215E+01 0.570E+00 0.181E+01 0.649E+00 0.224E-04 0.572E-02 0.300E-02
-.659E+02 -.847E+00 0.219E+02 0.692E+02 0.784E+00 -.219E+02 -.324E+01 -.838E-02 0.171E+00 0.266E-02 0.119E-02 -.394E-02
0.924E+01 0.136E+02 0.738E+00 -.901E+01 -.139E+02 -.928E+00 -.315E+00 0.300E+00 0.994E-01 0.266E-03 -.100E-03 0.150E-02
-.587E+01 0.696E+01 -.374E+01 0.595E+01 -.688E+01 0.279E+01 -.124E+00 -.284E+00 0.938E+00 0.240E-02 0.928E-02 -.146E-02
0.127E+02 -.595E+01 -.355E+01 -.130E+02 0.480E+01 0.353E+01 0.178E+00 0.121E+01 -.135E-01 0.178E-02 0.317E-02 -.998E-03
-.537E+02 0.775E+01 0.274E+02 0.571E+02 -.696E+01 -.287E+02 -.334E+01 -.749E+00 0.102E+01 -.895E-03 0.212E-02 0.604E-02
0.415E+02 -.101E+01 -.417E+02 -.436E+02 0.325E+01 0.443E+02 0.214E+01 -.235E+01 -.277E+01 -.694E-03 0.542E-02 0.229E-02
-.469E+01 0.500E+00 -.717E+01 0.408E+01 -.427E+00 0.603E+01 0.580E+00 -.138E+00 0.100E+01 0.450E-03 0.188E-02 0.635E-02
0.234E+02 -.275E+00 -.442E+01 -.219E+02 -.496E+00 0.324E+01 -.151E+01 0.786E+00 0.122E+01 -.106E-02 0.177E-03 0.390E-02
-.499E+02 0.637E+01 0.272E+02 0.540E+02 -.516E+01 -.276E+02 -.419E+01 -.138E+01 0.390E+00 0.291E-02 0.786E-02 -.267E-02
0.500E+02 0.183E+01 -.425E+02 -.517E+02 0.823E+00 0.446E+02 0.154E+01 -.260E+01 -.208E+01 0.293E-03 0.467E-03 -.141E-02
-.169E+01 -.100E+02 0.284E+00 0.102E+01 0.101E+02 -.109E+01 0.662E+00 -.977E-01 0.792E+00 0.340E-03 -.236E-02 -.758E-02
0.804E+01 -.425E+01 -.350E+01 -.762E+01 0.312E+01 0.402E+01 -.403E+00 0.107E+01 -.310E+00 -.202E-02 -.275E-03 -.759E-02
0.111E+02 -.123E+02 0.146E+02 -.989E+01 0.123E+02 -.139E+02 -.130E+01 0.256E-01 -.762E+00 0.263E-03 -.885E-03 0.455E-02
-.116E+02 -.131E+01 0.281E+01 0.107E+02 0.154E+01 -.184E+01 0.796E+00 -.139E+00 -.846E+00 0.631E-03 -.350E-02 -.260E-02
0.534E+01 0.310E+01 0.959E+01 -.558E+01 -.310E+01 -.960E+01 0.271E+00 -.716E-02 -.596E-01 0.375E-03 -.300E-02 0.279E-02
0.348E+01 0.425E+01 0.443E+01 -.296E+01 -.388E+01 -.450E+01 -.535E+00 -.264E+00 0.134E+00 0.982E-03 -.469E-02 -.148E-02
0.137E+02 -.880E+01 -.939E+01 -.125E+02 0.960E+01 0.931E+01 -.119E+01 -.728E+00 0.122E+00 -.182E-02 -.504E-02 -.365E-02
0.211E+01 -.494E+02 0.525E+02 -.467E+01 0.508E+02 -.550E+02 0.254E+01 -.143E+01 0.252E+01 0.175E-02 0.171E-03 0.196E-02
0.116E+02 0.107E+02 -.191E+01 -.114E+02 -.105E+02 0.311E+01 -.270E+00 -.241E+00 -.105E+01 -.199E-03 -.146E-02 -.202E-02
0.266E+00 0.594E+02 -.300E+02 -.143E+01 -.635E+02 0.300E+02 0.120E+01 0.421E+01 -.224E-01 -.115E-03 -.521E-03 0.101E-02
-.258E+01 0.858E+00 -.143E+01 0.226E+01 -.798E+00 0.804E+00 0.303E+00 -.758E-01 0.799E+00 0.634E-03 -.161E-02 0.126E-03
0.783E+01 0.963E+01 -.454E+01 -.643E+01 -.887E+01 0.329E+01 -.140E+01 -.642E+00 0.128E+01 -.128E-02 -.170E-02 -.117E-02
-.193E+02 0.115E+02 -.342E+02 0.219E+02 -.133E+02 0.376E+02 -.251E+01 0.163E+01 -.335E+01 -.197E-02 0.344E-02 0.292E-02
0.487E+02 -.980E+01 0.254E+02 -.528E+02 0.785E+01 -.266E+02 0.405E+01 0.187E+01 0.108E+01 -.831E-03 0.397E-02 0.327E-02
-.547E+01 0.752E+01 -.247E+01 0.415E+01 -.810E+01 0.196E+01 0.122E+01 0.417E+00 0.557E+00 -.261E-03 0.327E-02 -.283E-03
-.905E+01 0.150E+02 -.946E+01 0.869E+01 -.154E+02 0.900E+01 0.396E+00 0.301E+00 0.471E+00 0.207E-03 -.661E-03 0.862E-03
0.148E+02 0.148E+01 -.321E+01 -.144E+02 -.147E+01 0.349E+01 -.473E+00 -.146E+00 -.278E+00 0.739E-03 0.525E-02 -.357E-02
0.198E+01 0.507E+01 -.185E+01 -.188E+01 -.540E+01 0.199E+01 -.678E-01 0.374E+00 -.115E+00 -.139E-02 0.752E-03 -.222E-02
0.773E+01 -.500E+01 -.296E+01 -.760E+01 0.365E+01 0.272E+01 -.104E+00 0.126E+01 0.142E+00 -.166E-02 0.223E-02 0.365E-02
-.438E+01 0.334E+01 0.112E+02 0.426E+01 -.361E+01 -.107E+02 0.993E-01 0.157E+00 -.569E+00 -.206E-02 0.425E-02 0.186E-02
-.635E+00 0.381E+01 0.711E+01 -.452E+00 -.270E+01 -.693E+01 0.116E+01 -.121E+01 -.310E+00 -.265E-02 0.821E-03 0.630E-02
0.859E+01 0.694E+01 -.825E+01 -.727E+01 -.651E+01 0.737E+01 -.133E+01 -.377E+00 0.899E+00 -.119E-02 0.123E-02 0.244E-02
0.973E+01 0.193E+01 0.582E+00 -.894E+01 -.171E+01 -.876E+00 -.735E+00 -.320E+00 0.337E+00 -.310E-02 0.236E-02 -.286E-02
0.304E+00 0.649E+01 0.188E+01 0.705E+00 -.672E+01 -.162E+01 -.108E+01 0.300E+00 -.267E+00 -.881E-04 0.264E-03 -.138E-02
0.282E+01 -.144E+02 -.181E+01 -.281E+01 0.143E+02 0.199E+01 0.817E-01 0.202E+00 -.171E+00 -.260E-02 -.295E-02 -.616E-02
-.501E+01 -.967E+01 0.126E+01 0.511E+01 0.937E+01 -.160E+00 -.522E-01 0.289E+00 -.974E+00 -.416E-03 0.387E-03 -.453E-02
-.412E+01 -.123E+02 0.955E+01 0.491E+01 0.125E+02 -.924E+01 -.830E+00 -.259E+00 -.374E+00 0.530E-03 0.570E-03 0.489E-02
-.647E+02 0.150E+01 -.264E+02 0.680E+02 -.240E+01 0.275E+02 -.343E+01 0.105E+01 -.110E+01 0.202E-02 -.609E-02 -.250E-02
-.764E+01 -.178E+01 0.763E+01 0.758E+01 0.182E+01 -.773E+01 0.104E+00 -.327E-01 0.103E+00 0.220E-03 -.382E-02 0.873E-03
-.114E+02 -.432E+00 0.115E+00 0.115E+02 -.401E+00 -.173E-02 0.594E-01 0.106E+01 -.562E-01 -.925E-03 -.704E-02 -.175E-02
-.598E+01 -.653E+01 -.119E+02 0.724E+01 0.669E+01 0.113E+02 -.137E+01 -.991E-01 0.741E+00 0.184E-02 -.528E-02 -.519E-02
-.104E+02 -.577E+02 0.403E+02 0.785E+01 0.588E+02 -.430E+02 0.252E+01 -.114E+01 0.254E+01 0.129E-02 -.304E-03 0.360E-02
-.189E+01 0.175E+02 0.250E-01 0.189E+01 -.167E+02 0.188E+01 0.642E-01 -.739E+00 -.186E+01 -.157E-02 -.318E-02 -.155E-02
-.211E+02 0.511E+02 -.312E+02 0.192E+02 -.548E+02 0.310E+02 0.190E+01 0.373E+01 0.127E+00 0.619E-03 -.248E-02 0.242E-02
-.694E+01 0.372E+01 0.407E+01 0.684E+01 -.384E+01 -.372E+01 0.420E-01 0.742E-01 -.432E+00 0.346E-03 -.277E-02 0.221E-02
-.153E+02 0.198E+02 -.143E+01 0.164E+02 -.190E+02 0.580E+00 -.106E+01 -.663E+00 0.102E+01 -.104E-02 -.157E-02 -.447E-02
0.203E+01 0.656E+01 0.989E+01 -.176E+01 -.550E+01 -.945E+01 -.450E+00 -.951E+00 -.494E+00 0.233E-02 0.747E-03 0.180E-02
-.126E+02 -.172E+01 0.562E+01 0.118E+02 0.109E+01 -.569E+01 0.872E+00 0.571E+00 -.276E-01 0.440E-03 0.431E-02 0.291E-03
-.222E+02 -.774E+01 -.670E+01 0.208E+02 0.614E+01 0.643E+01 0.134E+01 0.145E+01 0.246E+00 -.149E-02 0.249E-02 -.144E-02
-.817E+01 0.136E+02 0.197E+01 0.806E+01 -.135E+02 -.161E+01 0.459E-01 -.600E-01 -.414E+00 -.114E-03 -.124E-02 0.377E-02
-.527E+01 0.359E+01 -.209E+01 0.531E+01 -.305E+01 0.257E+01 0.149E-02 -.675E+00 -.531E+00 -.195E-02 0.395E-02 -.209E-02
-.567E+01 0.101E+02 -.999E+01 0.619E+01 -.950E+01 0.971E+01 -.464E+00 -.412E+00 0.269E+00 -.969E-03 0.206E-02 0.148E-03
-.564E+02 -.269E+01 0.217E+02 0.607E+02 0.403E+01 -.225E+02 -.434E+01 -.137E+01 0.684E+00 0.120E-02 0.259E-02 0.348E-02
-.205E+02 0.189E+00 0.571E+01 0.202E+02 -.670E-01 -.531E+01 0.304E+00 -.128E+00 -.360E+00 0.202E-02 0.705E-02 -.102E-03
-.134E+02 -.696E+01 0.603E+00 0.126E+02 0.651E+01 -.123E+01 0.823E+00 0.366E+00 0.539E+00 0.128E-02 0.309E-02 0.480E-02
0.127E+01 0.387E+01 -.120E+01 -.850E-01 -.267E+01 0.155E+01 -.118E+01 -.129E+01 -.479E+00 0.217E-02 0.325E-02 0.366E-02
-.661E+01 -.775E+01 -.191E+01 0.707E+01 0.749E+01 0.212E+01 -.609E+00 0.139E+00 -.267E+00 0.111E-02 0.402E-02 -.262E-02
0.206E+02 -.948E+01 -.351E+02 -.223E+02 0.109E+02 0.385E+02 0.172E+01 -.143E+01 -.334E+01 0.116E-02 0.142E-02 0.102E-03
-.342E+01 -.133E+02 -.626E+01 0.353E+01 0.130E+02 0.562E+01 -.154E-02 0.227E+00 0.774E+00 0.663E-03 -.158E-02 -.524E-02
0.391E+01 0.788E+01 0.914E+01 -.279E+01 -.758E+01 -.820E+01 -.119E+01 -.242E+00 -.840E+00 0.314E-02 0.521E-03 -.553E-02
0.589E+01 -.564E+02 -.553E+02 -.769E+01 0.681E+02 0.689E+02 0.179E+01 -.117E+02 -.136E+02 -.138E-02 -.213E-02 0.830E-02
-.872E+01 0.246E+02 0.528E+02 0.159E+02 -.342E+02 -.680E+02 -.715E+01 0.958E+01 0.152E+02 0.166E-02 -.414E-02 0.611E-03
-.115E+02 -.463E+02 0.785E+02 0.146E+02 0.579E+02 -.932E+02 -.312E+01 -.116E+02 0.146E+02 -.557E-03 -.289E-02 0.596E-02
0.400E+02 0.359E+02 -.101E+03 -.411E+02 -.463E+02 0.117E+03 0.101E+01 0.102E+02 -.160E+02 -.989E-03 -.423E-02 -.970E-03
0.651E+02 -.133E+02 0.785E+02 -.791E+02 0.176E+02 -.949E+02 0.140E+02 -.430E+01 0.165E+02 -.232E-02 0.322E-03 0.342E-02
0.549E+02 0.273E+02 -.828E+02 -.680E+02 -.337E+02 0.984E+02 0.130E+02 0.645E+01 -.156E+02 0.119E-02 -.105E-01 0.247E-02
0.578E+00 -.792E+02 -.548E+02 0.887E+01 0.933E+02 0.678E+02 -.957E+01 -.141E+02 -.130E+02 -.271E-02 -.106E-01 -.791E-02
-.434E+02 -.600E+02 -.314E+02 0.591E+02 0.693E+02 0.424E+02 -.157E+02 -.932E+01 -.109E+02 -.142E-02 -.113E-01 -.139E-01
0.236E+02 -.198E+02 0.663E+02 -.282E+02 0.256E+02 -.767E+02 0.458E+01 -.602E+01 0.103E+02 -.208E-02 -.181E-01 -.747E-02
0.864E+01 0.959E+02 -.697E+02 -.819E+01 -.111E+03 0.863E+02 -.459E+00 0.147E+02 -.167E+02 -.124E-02 0.230E-03 0.379E-02
0.491E+02 0.261E+02 0.341E+02 -.587E+02 -.273E+02 -.444E+02 0.956E+01 0.121E+01 0.103E+02 0.937E-03 0.460E-03 -.299E-02
0.322E+02 -.212E+02 -.658E+02 -.415E+02 0.304E+02 0.799E+02 0.920E+01 -.909E+01 -.141E+02 0.331E-02 -.403E-02 0.240E-02
-.397E+02 -.285E+01 -.447E+02 0.513E+02 -.286E+01 0.601E+02 -.117E+02 0.574E+01 -.153E+02 -.147E-02 0.720E-03 0.360E-02
-.324E+02 -.369E+02 0.889E+02 0.441E+02 0.383E+02 -.105E+03 -.116E+02 -.145E+01 0.158E+02 -.108E-02 0.149E-03 0.327E-02
-.187E+01 -.263E+02 -.526E+02 0.413E+01 0.362E+02 0.655E+02 -.230E+01 -.986E+01 -.129E+02 -.903E-03 -.280E-02 0.247E-02
0.237E+02 0.699E+02 0.616E+02 -.212E+02 -.843E+02 -.797E+02 -.245E+01 0.143E+02 0.181E+02 -.188E-02 0.398E-02 0.187E-03
0.361E+01 -.403E+02 0.672E+02 -.360E+01 0.520E+02 -.813E+02 -.393E-02 -.116E+02 0.141E+02 0.304E-02 -.957E-04 0.314E-02
0.343E+02 0.201E+02 -.831E+02 -.355E+02 -.311E+02 0.978E+02 0.120E+01 0.110E+02 -.146E+02 -.290E-02 0.140E-01 0.532E-02
0.440E+02 -.519E+02 0.811E+02 -.568E+02 0.637E+02 -.979E+02 0.127E+02 -.117E+02 0.169E+02 -.127E-02 0.974E-02 0.934E-02
0.565E+02 0.248E+02 -.871E+02 -.709E+02 -.307E+02 0.106E+03 0.144E+02 0.593E+01 -.193E+02 -.176E-02 0.913E-02 0.149E-02
-.105E+03 0.284E+02 0.808E+02 0.122E+03 -.303E+02 -.100E+03 -.164E+02 0.189E+01 0.193E+02 -.929E-03 0.579E-02 -.901E-02
-.265E+02 -.567E+01 -.151E+02 0.268E+02 0.117E+02 0.210E+02 -.321E+00 -.617E+01 -.591E+01 -.631E-03 -.392E-02 -.133E-01
0.104E+02 0.488E+02 0.678E+02 -.943E+01 -.608E+02 -.834E+02 -.940E+00 0.120E+02 0.157E+02 0.321E-02 0.313E-02 0.111E-02
0.363E+02 -.922E+01 0.491E+02 -.525E+02 0.139E+02 -.600E+02 0.162E+02 -.475E+01 0.108E+02 0.123E-02 0.106E-01 -.203E-03
0.482E+02 0.224E+02 -.868E+02 -.530E+02 -.330E+02 0.102E+03 0.477E+01 0.106E+02 -.155E+02 0.679E-03 0.967E-03 -.375E-02
0.651E+02 -.143E+02 0.661E+02 -.780E+02 0.189E+02 -.806E+02 0.129E+02 -.454E+01 0.145E+02 0.164E-02 0.696E-02 -.478E-02
0.409E+02 0.435E+02 -.570E+02 -.515E+02 -.529E+02 0.690E+02 0.106E+02 0.940E+01 -.119E+02 0.552E-02 0.797E-02 -.361E-03
-.315E+02 -.153E+02 -.641E+02 0.450E+02 0.219E+02 0.794E+02 -.136E+02 -.649E+01 -.154E+02 -.199E-02 -.247E-02 0.592E-02
-.406E+02 0.256E+02 0.707E+02 0.533E+02 -.290E+02 -.866E+02 -.127E+02 0.341E+01 0.160E+02 -.130E-02 -.259E-02 0.684E-02
-.249E+02 -.468E+02 -.435E+02 0.302E+02 0.584E+02 0.593E+02 -.537E+01 -.117E+02 -.158E+02 -.140E-02 0.734E-02 0.560E-02
-.653E+00 0.580E+02 0.501E+02 0.691E+01 -.707E+02 -.659E+02 -.626E+01 0.127E+02 0.158E+02 -.420E-02 0.550E-02 0.922E-02
0.292E+02 -.154E+02 0.601E+02 -.404E+02 0.217E+02 -.737E+02 0.112E+02 -.608E+01 0.137E+02 -.135E-02 0.709E-03 0.676E-02
0.324E+02 0.198E+02 -.576E+02 -.368E+02 -.289E+02 0.707E+02 0.450E+01 0.913E+01 -.132E+02 -.610E-02 -.226E-02 0.211E-02
0.720E+02 -.318E+02 0.857E+02 -.868E+02 0.395E+02 -.105E+03 0.148E+02 -.776E+01 0.192E+02 -.304E-02 -.198E-02 0.894E-02
0.464E+02 0.335E+02 -.675E+02 -.570E+02 -.407E+02 0.819E+02 0.107E+02 0.723E+01 -.143E+02 -.442E-03 0.248E-02 0.591E-02
-.855E+02 0.665E+01 0.748E+02 0.999E+02 -.826E+01 -.910E+02 -.144E+02 0.160E+01 0.163E+02 0.326E-02 0.128E-01 -.278E-02
-.583E+02 -.242E+02 -.262E+02 0.683E+02 0.306E+02 0.362E+02 -.996E+01 -.621E+01 -.102E+02 0.518E-02 0.113E-01 -.556E-02
-.166E+02 0.612E+02 0.625E+02 0.254E+02 -.768E+02 -.801E+02 -.869E+01 0.156E+02 0.176E+02 0.156E-02 -.605E-04 -.497E-02
0.655E+02 -.140E+02 0.490E+02 -.839E+02 0.175E+02 -.582E+02 0.185E+02 -.352E+01 0.905E+01 0.614E-03 0.123E-02 -.827E-02
-.237E+02 0.522E+01 -.643E+02 0.311E+02 -.170E+02 0.803E+02 -.742E+01 0.119E+02 -.160E+02 -.108E-02 0.104E-02 -.280E-02
0.545E+02 -.543E+02 0.593E+02 -.690E+02 0.636E+02 -.746E+02 0.146E+02 -.927E+01 0.153E+02 0.438E-03 -.521E-02 -.966E-02
0.531E+02 0.422E+02 -.714E+02 -.651E+02 -.517E+02 0.864E+02 0.120E+02 0.947E+01 -.150E+02 0.329E-02 -.182E-02 -.144E-01
-.608E+02 0.656E+02 0.514E+02 0.727E+02 -.801E+02 -.636E+02 -.119E+02 0.145E+02 0.122E+02 -.314E-02 0.977E-03 0.327E-02
0.113E+02 -.620E+02 -.584E+02 -.118E+02 0.749E+02 0.749E+02 0.485E+00 -.130E+02 -.164E+02 -.151E-03 -.174E-02 0.360E-02
-.841E+01 0.390E+02 0.752E+02 0.989E+01 -.522E+02 -.919E+02 -.151E+01 0.132E+02 0.168E+02 0.582E-02 -.523E-02 -.462E-02
-.806E+01 -.438E+02 0.833E+02 0.124E+02 0.556E+02 -.988E+02 -.439E+01 -.117E+02 0.156E+02 -.128E-02 -.705E-02 0.338E-02
0.759E+01 0.485E+02 -.673E+02 -.935E+01 -.612E+02 0.833E+02 0.170E+01 0.126E+02 -.160E+02 -.770E-04 -.444E-02 -.301E-02
0.366E+02 -.322E+02 0.721E+02 -.486E+02 0.401E+02 -.861E+02 0.118E+02 -.792E+01 0.141E+02 0.236E-02 -.357E-02 -.458E-02
0.466E+02 0.108E+02 -.629E+02 -.593E+02 -.124E+02 0.785E+02 0.127E+02 0.151E+01 -.155E+02 -.238E-02 -.104E-01 0.425E-03
-.453E+02 -.566E+02 -.754E+02 0.595E+02 0.686E+02 0.899E+02 -.141E+02 -.121E+02 -.146E+02 -.564E-02 -.169E-02 -.358E-02
-.198E+02 0.281E+02 0.486E+02 0.320E+02 -.395E+02 -.605E+02 -.122E+02 0.114E+02 0.118E+02 -.402E-02 -.873E-02 0.831E-03
-.123E+02 -.594E+02 -.796E+02 0.178E+02 0.707E+02 0.955E+02 -.556E+01 -.114E+02 -.159E+02 0.944E-03 -.340E-02 -.637E-02
0.286E+02 -.362E+02 0.438E+02 -.314E+02 0.453E+02 -.564E+02 0.280E+01 -.909E+01 0.126E+02 -.463E-02 -.108E-01 -.539E-02
-.852E+01 0.992E+02 -.743E+02 0.100E+02 -.115E+03 0.906E+02 -.152E+01 0.155E+02 -.163E+02 -.482E-03 0.102E-02 0.522E-02
0.363E+02 0.457E+02 0.276E+02 -.463E+02 -.505E+02 -.388E+02 0.988E+01 0.475E+01 0.112E+02 -.484E-03 0.148E-02 -.256E-02
0.276E+02 -.270E+02 -.632E+02 -.329E+02 0.410E+02 0.750E+02 0.524E+01 -.141E+02 -.117E+02 0.873E-03 0.124E-02 0.198E-02
-.474E+02 -.147E+02 -.403E+02 0.619E+02 0.119E+02 0.567E+02 -.145E+02 0.275E+01 -.164E+02 -.164E-02 0.600E-02 0.663E-02
-.819E+01 -.405E+02 0.848E+02 0.177E+02 0.435E+02 -.983E+02 -.935E+01 -.287E+01 0.135E+02 -.307E-02 0.181E-02 -.175E-02
-.544E+01 -.269E+02 -.468E+02 0.696E+01 0.382E+02 0.602E+02 -.151E+01 -.113E+02 -.134E+02 0.616E-02 -.499E-02 0.482E-02
-.327E+02 0.268E+02 0.832E+02 0.423E+02 -.349E+02 -.992E+02 -.955E+01 0.808E+01 0.160E+02 0.325E-02 -.252E-02 -.246E-02
0.290E+02 -.478E+02 0.562E+02 -.358E+02 0.611E+02 -.722E+02 0.673E+01 -.133E+02 0.161E+02 -.843E-03 -.371E-02 0.374E-02
0.234E+02 0.419E+02 -.345E+02 -.265E+02 -.531E+02 0.476E+02 0.315E+01 0.113E+02 -.130E+02 -.776E-03 0.791E-02 0.983E-03
0.749E+02 -.271E+02 0.726E+02 -.899E+02 0.354E+02 -.883E+02 0.151E+02 -.832E+01 0.156E+02 0.252E-03 0.629E-03 0.131E-02
-.361E+02 -.273E+00 -.843E+02 0.491E+02 0.323E+01 0.102E+03 -.130E+02 -.291E+01 -.172E+02 -.285E-02 0.523E-02 -.500E-02
-.203E+02 0.278E+02 0.705E+02 0.338E+02 -.297E+02 -.910E+02 -.135E+02 0.188E+01 0.205E+02 -.234E-02 0.503E-02 -.175E-02
0.585E+02 -.572E+01 -.388E+02 -.694E+02 0.154E+02 0.468E+02 0.110E+02 -.965E+01 -.803E+01 0.107E-02 0.135E-02 -.238E-02
-.260E+02 0.531E+02 0.621E+02 0.309E+02 -.660E+02 -.784E+02 -.491E+01 0.129E+02 0.163E+02 -.413E-03 -.128E-02 0.579E-03
0.668E+01 -.393E+02 0.616E+02 -.562E+01 0.530E+02 -.762E+02 -.109E+01 -.136E+02 0.146E+02 0.274E-03 0.929E-02 -.334E-02
0.285E+02 0.417E+02 -.745E+02 -.356E+02 -.533E+02 0.905E+02 0.718E+01 0.116E+02 -.160E+02 0.987E-03 -.236E-02 -.517E-02
0.419E+02 -.112E+02 0.655E+02 -.551E+02 0.159E+02 -.812E+02 0.133E+02 -.468E+01 0.158E+02 -.347E-02 0.543E-03 -.597E-02
0.543E+02 0.454E+02 -.648E+02 -.674E+02 -.552E+02 0.790E+02 0.131E+02 0.990E+01 -.143E+02 0.140E-02 0.294E-02 -.335E-02
-.503E+02 -.245E+02 -.737E+02 0.631E+02 0.333E+02 0.885E+02 -.127E+02 -.876E+01 -.149E+02 -.223E-02 -.215E-02 0.143E-02
-.396E+02 0.471E+02 0.740E+02 0.540E+02 -.545E+02 -.913E+02 -.144E+02 0.738E+01 0.173E+02 0.521E-03 -.172E-02 0.546E-02
-.371E+02 -.204E+02 -.916E+02 0.464E+02 0.304E+02 0.110E+03 -.935E+01 -.995E+01 -.182E+02 -.128E-02 0.301E-02 0.960E-02
-.369E+01 0.447E+02 0.691E+02 0.463E+01 -.553E+02 -.838E+02 -.979E+00 0.107E+02 0.147E+02 -.378E-02 0.402E-02 0.782E-02
0.130E+02 -.340E+02 0.650E+02 -.138E+02 0.442E+02 -.785E+02 0.816E+00 -.100E+02 0.136E+02 -.610E-03 0.738E-03 0.858E-02
0.125E+02 0.411E+02 -.776E+02 -.177E+02 -.523E+02 0.956E+02 0.523E+01 0.112E+02 -.180E+02 -.440E-02 0.111E-03 0.316E-02
0.276E+02 -.536E+02 0.461E+02 -.393E+02 0.672E+02 -.572E+02 0.118E+02 -.136E+02 0.112E+02 0.240E-02 0.598E-02 0.736E-02
0.505E+02 0.280E+02 -.681E+02 -.653E+02 -.345E+02 0.840E+02 0.147E+02 0.651E+01 -.159E+02 -.433E-02 0.306E-02 0.733E-02
-.478E+02 -.130E+02 -.773E+02 0.631E+02 0.158E+02 0.954E+02 -.154E+02 -.290E+01 -.182E+02 -.288E-02 -.693E-03 -.912E-03
-.898E+01 0.360E+02 0.729E+02 0.215E+02 -.449E+02 -.888E+02 -.126E+02 0.890E+01 0.160E+02 -.515E-02 0.567E-02 -.426E-03
0.170E+02 -.441E+02 -.760E+02 -.180E+02 0.577E+02 0.934E+02 0.105E+01 -.134E+02 -.174E+02 -.393E-02 0.516E-02 -.633E-02
-.216E+02 0.365E+02 0.772E+02 0.253E+02 -.503E+02 -.948E+02 -.372E+01 0.138E+02 0.175E+02 0.188E-02 0.109E-03 -.469E-02
0.129E+02 -.524E+02 0.702E+02 -.149E+02 0.643E+02 -.872E+02 0.201E+01 -.119E+02 0.170E+02 -.147E-02 -.163E-02 -.910E-02
-.108E+02 0.890E+01 -.611E+02 0.131E+02 -.216E+02 0.795E+02 -.217E+01 0.127E+02 -.185E+02 -.251E-03 0.241E-02 -.135E-03
0.284E+02 -.451E+02 0.457E+02 -.396E+02 0.516E+02 -.576E+02 0.112E+02 -.649E+01 0.119E+02 0.322E-02 -.376E-02 -.688E-02
0.427E+02 0.107E+02 -.664E+02 -.548E+02 -.170E+02 0.807E+02 0.121E+02 0.635E+01 -.144E+02 0.744E-03 -.196E-02 -.989E-02
-.226E+02 -.332E+02 -.509E+02 0.355E+02 0.447E+02 0.625E+02 -.130E+02 -.114E+02 -.116E+02 0.725E-03 -.346E-03 0.110E-02
0.733E+00 0.438E+02 0.485E+02 0.934E+01 -.548E+02 -.595E+02 -.999E+01 0.109E+02 0.110E+02 -.461E-02 -.281E-02 -.333E-03
-.229E+02 -.495E+02 -.547E+02 0.244E+02 0.591E+02 0.681E+02 -.144E+01 -.958E+01 -.134E+02 -.731E-03 -.163E-02 0.326E-02
-.653E+02 0.362E+02 0.421E+02 0.750E+02 -.475E+02 -.556E+02 -.964E+01 0.111E+02 0.136E+02 -.149E-02 -.744E-02 -.469E-02
0.616E+00 -.499E+02 0.829E+02 -.345E+01 0.621E+02 -.990E+02 0.281E+01 -.122E+02 0.162E+02 -.746E-02 -.142E-02 0.643E-02
-.143E+02 0.546E+02 -.699E+02 0.109E+02 -.668E+02 0.854E+02 0.336E+01 0.121E+02 -.156E+02 0.346E-02 -.865E-02 -.890E-02
0.336E+02 -.303E+02 0.660E+02 -.457E+02 0.377E+02 -.798E+02 0.121E+02 -.744E+01 0.138E+02 -.284E-02 -.982E-02 -.168E-02
0.272E+02 0.420E+02 -.481E+02 -.389E+02 -.519E+02 0.608E+02 0.116E+02 0.989E+01 -.127E+02 0.344E-02 -.881E-02 0.108E-02
-.103E+03 -.507E+02 -.685E+02 0.119E+03 0.629E+02 0.819E+02 -.162E+02 -.124E+02 -.136E+02 -.101E-02 -.908E-02 -.633E-02
-.462E+02 0.202E+02 0.567E+02 0.592E+02 -.276E+02 -.712E+02 -.131E+02 0.743E+01 0.146E+02 0.259E-02 -.786E-02 -.153E-02
-.120E+02 -.521E+02 -.769E+02 0.131E+02 0.637E+02 0.915E+02 -.108E+01 -.115E+02 -.146E+02 0.378E-02 -.485E-02 -.629E-02
-.918E+01 -.296E+02 0.475E+02 0.882E+01 0.405E+02 -.617E+02 0.413E+00 -.109E+02 0.143E+02 -.170E-02 -.102E-01 -.701E-02
-.245E+02 0.859E+02 -.648E+02 0.281E+02 -.993E+02 0.796E+02 -.355E+01 0.134E+02 -.148E+02 0.145E-02 -.460E-04 0.346E-02
0.293E+02 0.166E+02 0.405E+02 -.408E+02 -.160E+02 -.533E+02 0.114E+02 -.555E+00 0.128E+02 -.188E-02 -.898E-02 -.328E-02
0.155E+02 -.920E+01 -.854E+02 -.247E+02 0.178E+02 0.101E+03 0.917E+01 -.857E+01 -.154E+02 -.255E-02 -.501E-02 0.239E-02
-.654E+02 -.346E+02 -.609E+02 0.789E+02 0.356E+02 0.791E+02 -.135E+02 -.937E+00 -.181E+02 0.610E-03 0.640E-02 0.624E-02
-.368E+02 -.323E+02 0.104E+03 0.489E+02 0.329E+02 -.121E+03 -.121E+02 -.581E+00 0.172E+02 0.115E-03 0.172E-02 -.986E-03
-.302E+02 -.309E+02 -.552E+02 0.354E+02 0.417E+02 0.705E+02 -.530E+01 -.109E+02 -.152E+02 0.137E-02 -.604E-02 -.184E-02
0.692E+01 0.540E+02 0.753E+02 -.137E+02 -.667E+02 -.903E+02 0.679E+01 0.127E+02 0.150E+02 -.345E-02 -.161E-02 -.134E-02
0.145E+01 -.295E+02 0.612E+02 -.375E+01 0.397E+02 -.745E+02 0.232E+01 -.101E+02 0.134E+02 0.524E-02 -.440E-02 0.345E-02
-.386E+02 0.365E+02 -.513E+02 0.439E+02 -.484E+02 0.643E+02 -.528E+01 0.118E+02 -.130E+02 0.247E-02 0.132E-01 -.227E-02
0.354E+02 -.494E+01 0.832E+02 -.484E+02 0.623E+01 -.996E+02 0.130E+02 -.128E+01 0.165E+02 0.172E-02 0.231E-02 0.482E-03
0.352E+02 0.951E+00 -.611E+02 -.489E+02 -.152E+01 0.782E+02 0.137E+02 0.546E+00 -.170E+02 0.190E-02 0.100E-01 0.110E-02
-.654E+02 0.991E+01 -.833E+02 0.813E+02 -.835E+01 0.100E+03 -.159E+02 -.159E+01 -.170E+02 -.375E-02 -.182E-03 -.542E-02
-.480E+02 0.348E+02 0.664E+02 0.621E+02 -.419E+02 -.819E+02 -.141E+02 0.707E+01 0.155E+02 -.340E-02 -.271E-02 -.733E-03
0.165E+02 -.294E+02 -.732E+02 -.235E+02 0.428E+02 0.888E+02 0.701E+01 -.135E+02 -.156E+02 -.146E-03 0.270E-02 -.503E-05
-.247E+02 0.501E+02 0.611E+02 0.271E+02 -.607E+02 -.765E+02 -.230E+01 0.105E+02 0.155E+02 -.537E-03 0.393E-02 0.531E-02
-.195E+02 -.408E+02 0.700E+02 0.216E+02 0.549E+02 -.862E+02 -.213E+01 -.140E+02 0.161E+02 0.769E-04 0.522E-02 -.262E-02
0.320E+02 0.331E+02 -.968E+02 -.427E+02 -.432E+02 0.115E+03 0.107E+02 0.100E+02 -.181E+02 -.232E-02 0.412E-02 0.243E-02
0.143E+02 -.478E+02 0.374E+02 -.236E+02 0.625E+02 -.466E+02 0.932E+01 -.146E+02 0.919E+01 -.143E-02 0.122E-01 -.755E-03
0.258E+02 0.370E+02 -.668E+02 -.382E+02 -.450E+02 0.803E+02 0.123E+02 0.794E+01 -.136E+02 -.976E-03 0.388E-02 -.386E-03
-.540E+02 -.982E+01 -.635E+02 0.663E+02 0.156E+02 0.781E+02 -.123E+02 -.578E+01 -.146E+02 -.854E-03 -.481E-02 0.576E-02
-.485E+02 0.370E+02 0.573E+02 0.605E+02 -.428E+02 -.712E+02 -.119E+02 0.584E+01 0.139E+02 -.109E-02 -.331E-02 0.337E-02
-.587E+02 -.335E+02 -.414E+02 0.680E+02 0.443E+02 0.552E+02 -.929E+01 -.109E+02 -.138E+02 0.561E-03 0.283E-02 0.640E-02
-.183E+02 0.282E+02 0.553E+02 0.174E+02 -.371E+02 -.667E+02 0.938E+00 0.900E+01 0.114E+02 0.726E-03 0.737E-02 0.583E-02
0.499E+02 -.214E+02 0.614E+02 -.689E+02 0.260E+02 -.762E+02 0.190E+02 -.448E+01 0.148E+02 -.553E-02 0.532E-02 0.948E-02
0.463E+02 0.830E+01 -.636E+02 -.645E+02 -.112E+02 0.782E+02 0.182E+02 0.300E+01 -.145E+02 0.327E-03 -.375E-03 -.485E-03
0.185E+02 -.407E+02 0.383E+02 -.266E+02 0.512E+02 -.466E+02 0.811E+01 -.105E+02 0.822E+01 0.163E-02 0.608E-02 0.112E-01
0.739E+01 0.468E+02 -.304E+02 -.148E+02 -.606E+02 0.361E+02 0.748E+01 0.138E+02 -.559E+01 0.634E-02 0.376E-02 0.500E-02
-.650E+02 0.341E+01 -.781E+02 0.788E+02 -.567E+01 0.963E+02 -.138E+02 0.228E+01 -.182E+02 0.334E-02 0.622E-02 -.354E-02
-.491E+02 0.133E+02 0.793E+02 0.634E+02 -.173E+02 -.960E+02 -.142E+02 0.401E+01 0.168E+02 -.140E-02 0.707E-02 -.175E-02
0.236E+01 -.529E+02 -.816E+02 -.601E+01 0.671E+02 0.988E+02 0.367E+01 -.142E+02 -.173E+02 -.326E-02 0.725E-02 -.528E-02
-.439E+02 0.583E+02 0.676E+02 0.533E+02 -.742E+02 -.851E+02 -.938E+01 0.159E+02 0.176E+02 0.271E-02 0.794E-02 -.256E-02
-.961E+01 -.606E+02 0.669E+02 0.908E+01 0.733E+02 -.847E+02 0.556E+00 -.127E+02 0.178E+02 0.617E-02 0.136E-02 -.510E-02
-.122E+01 0.165E+02 -.694E+02 -.814E+00 -.296E+02 0.878E+02 0.209E+01 0.132E+02 -.184E+02 -.162E-02 0.464E-02 0.528E-03
0.218E+02 -.103E+03 0.397E+02 -.302E+02 0.124E+03 -.464E+02 0.843E+01 -.211E+02 0.662E+01 0.571E-02 -.494E-02 -.733E-02
0.305E+02 0.200E+02 -.449E+02 -.399E+02 -.264E+02 0.548E+02 0.937E+01 0.636E+01 -.987E+01 0.406E-02 0.782E-03 -.663E-02
-.900E+02 0.564E+02 0.569E+02 0.107E+03 -.697E+02 -.699E+02 -.167E+02 0.133E+02 0.131E+02 -.370E-02 -.628E-03 -.258E-02
-.382E+01 -.191E+01 0.734E+01 0.209E+01 0.460E+01 -.600E+01 0.179E+01 -.271E+01 -.141E+01 0.193E-02 -.676E-02 -.292E-02
-.669E+00 -.743E+01 0.132E+02 0.385E+01 0.937E+01 -.121E+02 -.326E+01 -.202E+01 -.108E+01 0.332E-03 -.420E-02 -.263E-02
0.116E+02 0.651E+01 -.211E+02 -.137E+02 -.906E+01 0.197E+02 0.212E+01 0.251E+01 0.136E+01 0.394E-02 0.252E-02 -.156E-02
0.343E+01 0.343E+01 -.157E+02 -.509E+01 -.658E+01 0.147E+02 0.183E+01 0.328E+01 0.110E+01 0.156E-02 0.322E-02 0.816E-03
0.307E+01 0.656E+01 -.150E+02 -.376E+01 -.103E+02 0.145E+02 0.638E+00 0.368E+01 0.565E+00 0.639E-03 0.198E-02 0.511E-02
0.330E+01 -.524E+00 0.171E+02 -.101E+00 0.221E+01 -.161E+02 -.327E+01 -.181E+01 -.104E+01 0.115E-02 -.245E-02 -.190E-02
0.411E+01 -.160E+01 -.871E+01 -.272E+01 0.415E+01 0.759E+01 -.148E+01 -.251E+01 0.108E+01 -.299E-02 0.352E-02 0.630E-02
-.593E+01 -.119E+02 0.142E+02 0.852E+01 0.139E+02 -.130E+02 -.257E+01 -.207E+01 -.109E+01 0.172E-02 -.311E-02 -.564E-03
-.108E+02 -.314E+01 -.166E+02 0.978E+01 0.810E+00 0.157E+02 0.119E+01 0.226E+01 0.110E+01 -.548E-03 0.587E-03 0.247E-02
0.263E+01 0.390E+02 -.452E+01 -.280E+01 -.442E+02 0.599E+01 0.172E+00 0.515E+01 -.148E+01 0.499E-03 -.303E-03 -.502E-03
0.457E+02 -.108E+01 -.373E+01 -.507E+02 0.851E+00 0.483E+01 0.510E+01 0.197E+00 -.120E+01 -.692E-03 -.970E-03 0.870E-04
0.100E+01 -.435E+02 -.242E+01 -.488E+00 0.486E+02 0.162E+01 -.561E+00 -.521E+01 0.875E+00 0.901E-03 0.205E-02 -.642E-03
0.348E+01 -.409E+02 0.412E+01 -.356E+01 0.459E+02 -.556E+01 0.947E-01 -.504E+01 0.153E+01 -.216E-03 -.827E-04 0.384E-05
0.153E+02 -.367E+02 0.121E+02 -.164E+02 0.414E+02 -.143E+02 0.105E+01 -.473E+01 0.228E+01 -.295E-03 0.668E-03 0.638E-03
0.455E+02 -.295E+01 -.369E+01 -.504E+02 0.286E+01 0.509E+01 0.501E+01 0.182E-01 -.153E+01 -.207E-03 -.380E-03 0.504E-04
-.135E+01 0.416E+02 0.621E+01 0.140E+01 -.467E+02 -.748E+01 -.640E-01 0.517E+01 0.136E+01 -.395E-03 -.439E-03 0.476E-03
0.450E+02 0.867E+00 0.416E-01 -.501E+02 -.131E+01 0.764E+00 0.521E+01 0.474E+00 -.881E+00 -.323E-03 -.528E-03 0.483E-03
0.953E+01 -.363E+02 0.467E+01 -.100E+02 0.414E+02 -.656E+01 0.511E+00 -.513E+01 0.190E+01 -.322E-05 0.766E-03 0.521E-03
-.180E+02 -.424E+01 0.370E+02 0.210E+02 0.426E+01 -.414E+02 -.298E+01 -.841E-01 0.445E+01 -.162E-03 -.135E-02 0.469E-03
-.430E+01 0.122E+02 0.357E+02 0.475E+01 -.151E+02 -.401E+02 -.363E+00 0.295E+01 0.447E+01 -.297E-03 -.130E-02 -.129E-02
-.109E+02 0.980E+01 -.391E+02 0.136E+02 -.108E+02 0.436E+02 -.278E+01 0.896E+00 -.450E+01 0.862E-03 0.703E-03 -.450E-03
-.155E+02 0.794E+00 -.367E+02 0.184E+02 -.757E+00 0.409E+02 -.308E+01 -.128E+00 -.431E+01 -.617E-03 0.776E-03 -.165E-02
-.175E+02 -.981E+01 -.342E+02 0.207E+02 0.112E+02 0.382E+02 -.325E+01 -.143E+01 -.405E+01 -.230E-03 0.648E-03 0.154E-02
-.170E+01 0.151E+02 0.357E+02 0.176E+01 -.179E+02 -.401E+02 -.149E-01 0.287E+01 0.448E+01 0.608E-05 -.634E-03 -.566E-03
0.169E+02 -.517E+01 -.351E+02 -.199E+02 0.525E+01 0.396E+02 0.306E+01 -.736E-02 -.448E+01 -.336E-03 0.115E-02 0.597E-03
-.737E+01 0.112E+02 0.389E+02 0.837E+01 -.141E+02 -.433E+02 -.907E+00 0.295E+01 0.447E+01 0.577E-03 -.114E-02 -.828E-03
-.176E+02 -.317E+01 -.372E+02 0.205E+02 0.380E+01 0.413E+02 -.309E+01 -.679E+00 -.428E+01 0.641E-03 0.629E-03 0.163E-02
-----------------------------------------------------------------------------------------------
-.804E+01 0.178E+02 -.169E+01 0.222E-11 -.755E-12 0.220E-12 0.801E+01 -.178E+02 0.175E+01 -.344E-01 0.275E-01 -.179E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.43924 1.30701 0.05359 0.091551 -0.049768 -0.068610
4.07217 1.02880 5.48229 0.016070 0.040954 -0.031848
1.11595 3.84353 1.83960 0.062235 0.031291 0.059106
3.59789 3.50084 3.64546 0.059018 0.105475 0.062148
1.62727 1.29075 7.35973 0.076520 0.147957 0.162237
3.90585 0.82831 12.94229 -0.042536 -0.142477 -0.152326
0.96690 3.89097 9.08670 0.003750 0.202606 0.064123
3.38298 3.48994 11.00359 0.038494 0.013324 0.002387
1.59813 6.34195 -0.01392 0.052397 -0.137760 -0.040239
4.05541 6.06489 5.37016 0.041875 0.137729 0.040566
0.97584 8.74206 1.88555 -0.059687 0.034529 0.020476
3.44471 8.47342 3.59889 0.014950 -0.046109 -0.054824
1.35397 6.47517 7.23547 0.029268 -0.070450 0.121650
4.00721 5.86662 12.84522 -0.082920 0.008272 -0.089430
0.88178 8.79389 9.24596 -0.037959 -0.200671 -0.014725
3.43069 8.30110 11.00299 -0.051066 0.065064 -0.033955
1.36520 11.23152 0.09259 0.068270 0.043211 -0.220287
4.07463 10.89788 5.48536 0.002951 -0.098748 -0.150392
0.77790 13.65460 1.97592 -0.026261 -0.062805 -0.137173
3.41018 13.28242 3.62629 -0.097274 0.015962 0.039658
1.43302 11.31439 7.42857 -0.163055 -0.174710 0.066370
4.02432 10.76010 12.84782 -0.077341 0.055358 0.001954
1.15585 13.70800 9.35464 -0.012729 0.034011 -0.017403
3.69251 13.13273 11.02277 0.017762 -0.060958 0.200110
6.40161 1.40210 0.05675 -0.081564 -0.020729 -0.119701
8.86564 1.05853 5.53554 -0.062715 0.089417 0.117085
6.01060 3.95045 1.79037 0.034694 -0.014489 -0.066817
8.44150 3.47940 3.66802 -0.014071 0.100450 0.057833
6.48088 1.47131 7.38578 -0.017791 0.060229 0.040471
8.75328 0.86115 12.88254 -0.022223 0.002847 0.015853
5.85907 4.05106 9.09723 -0.022763 -0.013902 0.143732
8.25984 3.55901 11.01786 0.030499 0.080578 0.017978
6.41944 6.40828 14.61671 -0.017832 -0.017737 0.176905
9.00185 5.89204 5.52559 0.005584 0.113982 0.037560
5.84511 8.78078 1.77225 0.030651 -0.097482 0.046690
8.43222 8.31694 3.69386 -0.046938 -0.075513 -0.129149
6.45090 6.45897 7.16831 -0.092474 -0.157233 0.047186
8.92658 5.89780 12.89266 0.036430 -0.009144 0.011821
5.90780 8.77788 9.16672 -0.087188 -0.133245 -0.002058
8.33117 8.25770 10.99902 0.029442 0.039426 0.023027
6.46619 11.22174 0.03508 0.029361 -0.096592 -0.092292
8.89002 10.80732 5.55853 -0.020004 -0.112989 -0.057017
5.82292 13.70515 1.88225 0.069185 -0.101541 -0.126590
8.16607 13.31802 3.82805 -0.010486 0.051137 0.018108
6.48889 11.21983 7.37854 0.053619 -0.097713 0.040266
8.83068 10.69225 12.83186 -0.068397 0.070552 -0.006644
6.05373 13.70025 9.17317 0.081187 0.031613 -0.001323
8.48402 13.14559 11.03698 0.050509 -0.009068 0.120968
11.19118 1.37468 -0.01885 -0.046826 0.010128 -0.059292
13.64445 0.89652 5.49208 -0.096097 0.138423 0.062789
10.89854 3.85615 1.81172 0.052291 0.003170 -0.000008
13.35477 3.37786 3.65132 0.110857 0.220044 0.055452
11.33267 1.53487 7.35231 -0.102456 0.054359 0.162511
13.66432 0.91869 12.96892 -0.055020 -0.042008 -0.132257
10.78145 4.02691 9.18770 0.062523 0.083011 0.036923
13.23554 3.55739 11.01420 0.040772 0.036340 -0.113211
11.39875 6.34900 0.02120 -0.052794 -0.052911 -0.085134
13.71654 5.86758 5.47854 0.081830 0.135670 0.163416
10.81830 8.83666 1.85377 -0.184264 0.109736 -0.047952
13.22303 8.33662 3.69100 0.057428 -0.060639 -0.092321
11.38320 6.43310 7.37198 -0.080693 -0.145790 -0.032497
13.85420 5.95768 12.88469 -0.068038 0.041394 -0.052186
10.78003 8.84329 9.20440 0.042441 -0.122814 -0.051484
13.17403 8.46289 11.14933 0.055818 0.146846 -0.014693
11.09780 11.30269 -0.00175 -0.053600 -0.019828 -0.099723
13.74290 10.77339 5.58115 0.037574 0.001586 0.048996
10.46850 13.64513 1.80837 0.004785 -0.080130 -0.088118
12.92546 13.23235 3.74663 0.004357 -0.081368 -0.126511
11.32165 11.25102 7.38755 -0.140378 -0.120958 -0.059045
13.72390 10.90430 12.89264 -0.013078 0.004272 0.046055
10.93677 13.73585 9.16184 0.114899 0.007595 0.126959
13.43119 13.28361 11.07541 -0.067246 0.057017 0.097495
1.06874 0.38926 1.33751 -0.009843 0.043919 0.023991
4.00873 2.03057 4.20522 -0.009141 -0.040542 0.054805
1.35525 2.83150 0.59139 0.049141 -0.002943 -0.044920
3.79378 4.52468 4.90066 -0.080081 -0.121294 -0.021749
4.47715 3.83332 2.31478 0.000597 0.048935 0.051792
2.05522 3.50745 3.13131 -0.009121 -0.005566 -0.003666
3.11792 1.49958 6.70621 -0.126867 -0.004746 0.019893
1.77858 0.31671 8.67880 -0.017919 -0.047506 0.031044
1.18227 2.72634 7.97740 -0.030775 -0.163687 -0.159741
3.71023 4.34598 12.35541 -0.009390 0.012877 0.030809
4.42834 3.75058 9.78333 -0.042731 0.008048 -0.061968
1.94452 3.90852 10.37943 -0.150180 0.030920 -0.061856
2.93257 0.92549 -0.47269 -0.124494 0.034007 0.136991
0.47551 1.15133 13.46336 0.009355 -0.007724 0.047083
1.40931 5.31199 1.22570 -0.043743 0.014579 0.076165
3.82036 6.94849 4.01149 0.003849 0.013273 0.004839
1.28862 7.80213 0.60425 0.007788 0.058808 0.038747
3.71941 9.39482 4.92733 -0.063065 0.060346 0.074061
4.27576 8.93477 2.26524 -0.072078 0.018583 0.020507
1.86975 8.46902 3.21358 0.012640 0.019456 -0.008938
0.55576 6.11676 5.85230 -0.051598 0.014370 -0.064282
1.16264 5.28431 8.31431 -0.021509 -0.158965 0.015465
3.74576 6.80514 11.54493 0.043444 -0.029257 0.009663
0.71522 7.78005 7.98939 0.042925 -0.021041 -0.008704
3.60505 9.27243 12.31081 -0.047834 -0.032620 -0.038915
4.37649 8.65301 9.71198 0.045390 0.028797 -0.003286
1.91548 8.31922 10.41412 0.024718 0.012541 -0.005658
3.12505 6.26500 14.15537 -0.042977 0.015463 -0.026034
0.65758 6.06633 13.41463 0.035211 -0.026122 0.071818
1.29517 10.24401 1.37867 -0.028022 -0.066097 0.027870
3.88921 11.82067 4.14187 -0.010649 0.036671 0.005856
0.76432 12.62816 0.71492 0.000283 0.149821 0.107110
3.62063 14.29583 4.89692 0.075960 0.093815 -0.046091
4.24630 13.66955 2.29089 0.020116 -0.055834 -0.026000
1.84511 13.28951 3.15958 0.098854 -0.028026 0.038887
0.55159 11.00224 6.08116 0.003589 -0.001167 0.037276
1.39394 10.17819 8.59188 0.109263 0.213081 -0.146417
4.07972 11.61525 11.43770 0.055220 0.026601 -0.068136
0.83481 12.64617 8.17338 0.032288 -0.024101 -0.088984
3.96941 14.00654 12.37650 0.008162 0.083291 -0.030305
4.52207 13.64917 9.72129 0.076577 0.009015 -0.046229
2.13181 13.18883 10.55170 0.007505 -0.042988 -0.037844
0.48370 10.69923 13.54914 0.027326 0.009066 0.004965
6.10301 0.48783 1.36300 -0.007269 -0.054220 -0.004035
8.68951 1.95860 4.18743 -0.024925 -0.051596 0.017780
6.30916 2.94123 0.55154 -0.052381 0.105627 0.125379
8.68071 4.39769 4.99034 -0.054832 -0.084811 -0.047213
9.39006 3.85478 2.40729 -0.065085 -0.002344 0.057437
6.92528 3.67504 3.10864 0.064688 -0.072107 0.065776
7.99384 1.55378 6.81889 0.102855 -0.030464 -0.149619
5.56144 0.96657 6.13706 -0.051693 -0.008689 -0.090426
6.40284 0.48158 8.67843 -0.069887 -0.123903 0.035097
6.10781 2.94185 7.93349 -0.001444 0.073996 0.091039
8.63603 4.37766 12.38833 -0.040184 -0.062137 -0.014014
9.33764 3.69089 9.80468 -0.117767 -0.020852 -0.016665
6.90587 4.14514 10.32566 -0.088552 -0.027579 0.066920
7.89745 1.07176 -0.46521 0.041979 -0.035110 -0.028963
5.39090 1.19271 13.51031 0.172598 0.057595 0.113605
6.25598 5.43767 1.19279 0.013276 -0.020048 -0.036645
8.95866 6.87104 4.24200 0.033636 -0.001926 -0.042442
5.96799 7.88390 0.39779 -0.014415 0.012665 0.047594
8.58874 9.32829 4.96766 0.027313 0.125632 0.056635
9.27217 8.78796 2.37334 0.093711 -0.055058 -0.041114
8.01991 6.25289 6.78647 -0.000078 0.055512 -0.023013
5.64858 6.23057 5.77110 -0.083776 -0.024705 -0.040039
5.88182 5.47123 8.32337 0.031077 0.022190 -0.034643
8.74417 6.78864 11.54184 0.005747 0.026976 -0.011412
6.19875 7.93900 7.79577 -0.024504 0.062160 -0.016754
8.40949 9.21771 12.31297 0.016123 -0.057661 -0.038847
9.24821 8.66385 9.71572 0.007039 0.000841 0.013313
6.81198 8.28023 10.42214 -0.005558 0.046727 -0.047727
7.96503 6.37142 14.12186 0.114541 0.002714 -0.072171
5.55694 5.95823 13.31877 -0.011907 -0.029788 0.033231
6.39043 10.25787 1.34571 0.007303 0.033201 -0.044650
8.55107 11.82773 4.33851 -0.039296 0.083117 -0.032969
6.11386 12.70388 0.62182 -0.040865 0.153808 0.051125
8.38927 14.28612 5.12026 0.059203 -0.013608 -0.035158
9.04441 13.80198 2.55758 0.026780 -0.033218 0.051946
6.63391 13.35112 3.26031 -0.038085 0.030666 -0.070949
8.04172 11.08581 6.92443 -0.084395 -0.039021 -0.028305
5.62490 10.84107 6.04154 -0.040921 0.035346 -0.009338
6.17109 10.31739 8.70464 0.024908 0.139614 -0.097336
8.74986 11.61486 11.49048 0.015897 0.035986 -0.061344
6.20861 12.74840 7.86569 -0.008652 0.008263 -0.067566
8.67177 14.02556 12.39212 0.096166 -0.043447 -0.065550
9.45148 13.60493 9.81017 0.075959 0.001726 -0.042783
6.97504 13.27871 10.44238 -0.025718 0.024066 -0.055242
7.93840 11.23083 14.08172 -0.112379 -0.033395 -0.019514
5.50085 10.72174 13.54742 0.072845 -0.071624 0.023323
10.86861 0.37068 1.21137 0.032539 0.041025 0.034719
13.72975 1.90884 4.20750 0.000147 -0.173400 0.122626
10.97736 2.89049 0.50806 -0.023790 -0.017731 0.060323
13.45676 4.35659 4.95446 0.041670 -0.085575 -0.080645
14.32239 3.79143 2.40682 -0.021568 -0.017698 0.023924
11.85273 3.37978 3.03817 -0.095619 0.026308 -0.030765
12.85050 1.52386 6.78225 0.148214 -0.139798 -0.137664
10.39663 1.11428 6.08289 -0.060472 0.038880 0.007080
11.16147 0.53097 8.63381 0.013551 0.034642 0.011032
11.04734 3.03022 7.92561 0.052227 -0.033188 0.073274
13.63373 4.44609 12.32068 -0.003294 0.053506 0.056143
14.21497 3.73905 9.72707 -0.094372 0.004998 -0.002934
11.77450 3.99447 10.46050 -0.038240 0.000929 0.076614
12.74915 1.17109 -0.43556 -0.020911 0.053598 0.100394
10.30503 1.14320 13.34868 -0.007586 0.029654 0.006548
11.27316 5.34111 1.28684 -0.045619 -0.144041 0.100815
13.31247 6.81236 4.22687 -0.015560 0.079099 -0.099518
11.05633 7.81239 0.61725 0.026209 0.034809 0.024169
13.60787 9.28712 4.95002 -0.025059 -0.003668 0.042120
14.16101 8.57612 2.37664 0.026158 0.014497 -0.011573
11.70417 8.57379 3.18544 0.034540 -0.012575 0.059703
12.91292 6.18934 6.87373 -0.012480 -0.022212 -0.021788
10.51493 5.99454 6.07827 -0.011877 0.021654 -0.006863
10.91464 5.54590 8.64128 -0.023626 -0.085088 -0.009498
13.57123 6.96754 11.63925 0.061810 -0.067549 0.029833
11.13598 7.96117 7.87094 -0.011512 0.073188 -0.010023
13.18015 9.42686 12.46454 -0.007259 -0.032560 -0.076024
14.17385 8.98213 9.97984 0.013496 0.036344 0.003131
11.68710 8.45996 10.49633 -0.018581 -0.014812 -0.081065
12.91503 6.29254 14.16943 0.029992 -0.019161 -0.009129
10.43724 5.98391 13.48445 0.027642 0.022881 0.053955
11.17520 10.29989 1.27201 -0.029122 -0.106566 0.072318
13.31599 11.79563 4.39663 0.010821 0.100945 -0.101164
10.29729 12.62479 0.55372 0.022513 0.098411 0.099178
12.81445 14.30672 4.95793 0.043841 0.063934 0.078128
14.04509 13.68902 2.66568 0.032303 -0.002342 0.000857
11.53202 13.10715 2.92029 0.045960 0.030331 0.040027
12.85236 10.96221 6.93278 0.035000 0.030194 -0.030309
10.43528 10.93316 6.05006 0.087401 0.029193 0.084488
10.96565 10.38219 8.71798 0.013036 0.038732 -0.060235
13.81887 11.75626 11.47147 0.007269 0.015355 -0.019112
11.11658 12.79670 7.84902 0.033175 0.007422 -0.039186
13.47370 14.08182 12.50009 0.053406 0.098760 -0.005804
14.45369 14.02890 10.05470 0.024205 -0.044958 0.002077
11.97214 13.35816 10.36524 -0.082553 -0.019080 -0.024457
10.33689 10.65815 13.42602 0.122129 0.023529 0.087472
0.61564 0.46403 6.03834 0.058262 -0.026496 -0.074142
3.19067 1.74235 11.50987 -0.082406 -0.080091 0.010835
3.12408 6.76068 6.81857 0.009910 -0.041622 -0.017486
3.13662 11.66804 6.87696 0.178675 0.134103 0.120728
3.00387 11.64003 14.12488 -0.058568 -0.083728 0.015424
7.97890 1.82062 11.50658 -0.062297 -0.127769 -0.072394
6.71397 7.97461 3.17881 -0.087185 0.048896 -0.042895
13.00838 1.80638 11.49360 0.025055 -0.045881 0.105069
12.74770 11.81428 14.16918 0.199045 -0.073076 0.251658
0.58133 14.13238 6.34566 0.009215 -0.005846 -0.010245
2.11265 1.70188 11.77396 0.096768 -0.035826 -0.101203
3.23887 7.84417 6.62712 -0.043900 -0.035324 0.076377
3.10618 12.72546 6.54456 0.011010 -0.080071 0.096199
2.76411 12.60276 13.64237 0.037729 0.042789 0.052024
6.91987 1.81967 11.84032 0.093833 -0.066109 -0.128336
6.73668 6.90745 2.88734 -0.021226 0.117676 0.083095
11.92198 1.70569 11.69099 0.103655 0.034528 -0.075176
12.62391 12.83376 13.78265 -0.004904 -0.003036 -0.001278
1.23192 0.49096 5.12500 -0.034048 -0.058023 0.027555
3.27726 1.12421 10.59978 0.083169 0.088700 0.072566
3.70181 6.56990 7.73895 -0.054616 -0.077648 -0.059468
3.78461 11.68164 7.77282 -0.163649 -0.090922 -0.083785
3.67298 11.91817 0.22633 -0.009407 -0.027081 -0.015796
7.99273 1.21532 10.58156 0.047259 0.095967 0.125692
6.08608 7.99978 4.07912 0.042906 0.078966 0.003475
13.19588 1.20071 10.59392 0.093572 0.097454 0.035092
13.38668 11.93656 0.33669 -0.171367 -0.055813 -0.170074
-----------------------------------------------------------------------------------
total drift: -0.063720 0.065347 0.045935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.8140909185 eV
energy without entropy= -1773.9576553341 energy(sigma->0) = -1773.86194572
d Force = 0.2829922E-02[-0.205E-03, 0.586E-02] d Energy = 0.2816262E-02 0.137E-04
d Force =-0.1251982E+00[-0.987E-01,-0.152E+00] d Ewald =-0.1252022E+00 0.401E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2960982E-01 (-0.4114085E+01)
number of electron 1151.9999852 magnetization
augmentation part 79.3009251 magnetization
free energy = -0.177378448898E+04 energy without entropy= -0.177393596364E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7717848E-01 (-0.8826106E-01)
number of electron 1151.9999851 magnetization
augmentation part 79.3061429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
0.8538
free energy = -0.177386166746E+04 energy without entropy= -0.177402349813E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7080201E-02 (-0.1852353E-02)
number of electron 1151.9999851 magnetization
augmentation part 79.3008930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
1.0141 1.7379
free energy = -0.177385458726E+04 energy without entropy= -0.177402447559E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6186034E-02 (-0.1438110E-02)
number of electron 1151.9999851 magnetization
augmentation part 79.3012264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
2.1001 0.9738 0.5871
free energy = -0.177384840123E+04 energy without entropy= -0.177403611924E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1050656E-02 (-0.1416354E-02)
number of electron 1151.9999851 magnetization
augmentation part 79.2998927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
2.1271 0.8631 0.6653 0.4248
free energy = -0.177384735057E+04 energy without entropy= -0.177404342900E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.7081316E-03 (-0.2517672E-03)
number of electron 1151.9999851 magnetization
augmentation part 79.3001045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
2.1574 0.8036 0.5926 0.5747 0.5747
free energy = -0.177384664244E+04 energy without entropy= -0.177404623531E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.8880145E-03 (-0.4198876E-04)
number of electron 1151.9999851 magnetization
augmentation part 79.3001912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.3188 1.2953 1.2953 0.7357 0.7357 0.4700
free energy = -0.177384575443E+04 energy without entropy= -0.177404980261E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 8) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.2343476E-02 (-0.2543358E-03)
number of electron 1151.9999851 magnetization
augmentation part 79.3004721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
2.3650 1.6670 1.2026 0.7457 0.7457 0.5782 0.4607
free energy = -0.177384341095E+04 energy without entropy= -0.177406132949E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 9) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3337549E-03 (-0.3039398E-03)
number of electron 1151.9999851 magnetization
augmentation part 79.3002076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
2.3201 1.3478 1.3478 0.9901 0.9901 0.5756 0.5756 0.4361
free energy = -0.177384307720E+04 energy without entropy= -0.177406570904E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 10) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6542580E-04 (-0.1058330E-03)
number of electron 1151.9999851 magnetization
augmentation part 79.3003332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
2.4534 2.4534 1.0989 1.0989 0.9202 0.6802 0.6802 0.4638 0.4638
free energy = -0.177384301177E+04 energy without entropy= -0.177406598322E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 11) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.4952808E-03 (-0.7439217E-04)
number of electron 1151.9999851 magnetization
augmentation part 79.3002779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
3.0623 2.5819 1.3172 1.3172 0.8146 0.8146 0.7025 0.7025 0.4584 0.4584
free energy = -0.177384251649E+04 energy without entropy= -0.177407104721E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 12) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1969512E-03 (-0.5987548E-04)
number of electron 1151.9999851 magnetization
augmentation part 79.3003926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
3.4321 2.4627 1.3385 1.3385 1.2019 1.0092 0.6165 0.6165 0.5114 0.5114
0.4124
free energy = -0.177384231954E+04 energy without entropy= -0.177407440005E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 13) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.6725476E-04 (-0.3596400E-04)
number of electron 1151.9999851 magnetization
augmentation part 79.2999868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
3.7024 2.4569 1.6499 1.2955 1.2955 0.9888 0.6342 0.6342 0.5112 0.5112
0.4494 0.4494
free energy = -0.177384225228E+04 energy without entropy= -0.177407576793E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 14) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.5796664E-04 (-0.7215958E-05)
number of electron 1151.9999851 magnetization
augmentation part 79.3002338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
4.0841 2.4335 2.4335 1.3497 1.3497 0.9106 0.7895 0.7895 0.6228 0.6228
0.5569 0.4512 0.4349
free energy = -0.177384219432E+04 energy without entropy= -0.177407713208E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 15) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.6966603E-04 (-0.7305544E-05)
number of electron 1151.9999851 magnetization
augmentation part 79.3002358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
5.3096 2.4699 2.4699 1.3568 1.3568 1.0897 1.0897 0.8826 0.6335 0.6335
0.5698 0.5698 0.4419 0.4419
free energy = -0.177384212465E+04 energy without entropy= -0.177407929473E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 16) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3120166E-04 (-0.1301234E-04)
number of electron 1151.9999851 magnetization
augmentation part 79.3002467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
5.8407 2.5331 2.5331 1.7450 1.2697 1.2697 1.0000 0.7936 0.7936 0.6229
0.6229 0.5513 0.5513 0.4395 0.4395
free energy = -0.177384209345E+04 energy without entropy= -0.177408117567E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 17) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1121749E-05 (-0.1269007E-04)
number of electron 1151.9999851 magnetization
augmentation part 79.3000607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
5.8684 2.6147 2.6147 2.1193 1.3197 1.3197 0.9846 0.7948 0.7948 0.6116
0.6116 0.5348 0.5348 0.4376 0.4376 0.3958
free energy = -0.177384209457E+04 energy without entropy= -0.177408202923E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 18) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.4265617E-05 (-0.1319378E-05)
number of electron 1151.9999851 magnetization
augmentation part 79.3000607 magnetization
free energy = -0.177384209030E+04 energy without entropy= -0.177408220853E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7474 2 -87.7835 3 -87.5819 4 -87.6584 5 -87.3515
6 -87.4551 7 -87.5613 8 -87.2124 9 -87.5529 10 -87.2784
11 -87.5166 12 -87.6485 13 -87.1379 14 -87.5718 15 -87.5997
16 -87.7443 17 -87.2546 18 -87.4127 19 -87.7535 20 -87.8091
21 -87.2393 22 -87.4052 23 -87.7340 24 -87.7847 25 -87.6803
26 -87.6702 27 -87.6656 28 -87.6645 29 -87.7479 30 -87.3349
31 -87.6519 32 -87.1761 33 -87.6029 34 -87.6325 35 -87.2963
36 -87.2128 37 -87.7412 38 -87.6146 39 -87.7933 40 -87.6728
41 -87.7680 42 -87.6863 43 -87.7940 44 -87.7188 45 -87.7632
46 -87.6478 47 -87.8236 48 -87.7500 49 -87.6944 50 -87.1068
51 -87.5323 52 -87.4974 53 -87.7038 54 -87.4184 55 -87.5760
56 -87.2227 57 -87.5685 58 -87.5425 59 -87.4829 60 -87.5416
61 -87.6439 62 -87.6232 63 -87.7146 64 -87.6411 65 -87.1360
66 -87.6550 67 -87.6414 68 -87.6312 69 -87.6629 70 -87.3223
71 -87.8396 72 -87.8236 73 -73.6086 74 -73.5798 75 -73.4758
76 -73.5202 77 -73.5068 78 -73.4535 79 -73.4882 80 -73.5978
81 -73.5388 82 -73.4843 83 -73.5172 84 -73.3789 85 -73.5992
86 -73.7336 87 -73.3984 88 -73.3984 89 -73.4177 90 -73.6702
91 -73.5253 92 -73.4765 93 -73.3759 94 -73.4244 95 -73.5010
96 -73.3377 97 -73.5745 98 -73.5989 99 -73.5178 100 -73.4455
101 -73.4628 102 -73.4655 103 -73.5309 104 -73.5596 105 -73.7618
106 -73.6368 107 -73.7164 108 -73.5243 109 -73.5078 110 -73.4999
111 -73.5041 112 -73.6049 113 -73.7843 114 -73.7703 115 -73.4830
116 -73.5894 117 -73.5459 118 -73.5483 119 -73.5798 120 -73.4785
121 -73.5711 122 -73.5207 123 -73.6852 124 -73.7379 125 -73.6089
126 -73.4375 127 -73.4439 128 -73.3695 129 -73.4642 130 -73.6886
131 -73.5488 132 -73.4617 133 -73.4458 134 -73.5202 135 -73.4068
136 -73.7058 137 -73.4597 138 -73.6456 139 -73.5066 140 -73.6430
141 -73.5640 142 -73.5655 143 -73.6092 144 -73.4824 145 -73.4843
146 -73.5086 147 -73.6047 148 -73.7139 149 -73.5623 150 -73.5600
151 -73.6415 152 -73.5823 153 -73.5291 154 -73.6626 155 -73.5975
156 -73.7019 157 -73.4909 158 -73.7375 159 -73.7155 160 -73.5996
161 -73.5584 162 -73.6109 163 -73.2551 164 -73.4797 165 -73.3931
166 -73.3917 167 -73.4203 168 -73.3773 169 -73.5356 170 -73.6376
171 -73.6072 172 -73.5396 173 -73.4451 174 -73.4699 175 -73.5709
176 -73.6241 177 -73.3900 178 -73.3958 179 -73.4328 180 -73.5109
181 -73.4627 182 -73.4172 183 -73.5458 184 -73.5736 185 -73.5943
186 -73.5459 187 -73.6353 188 -73.4848 189 -73.4893 190 -73.5623
191 -73.4185 192 -73.4784 193 -73.3890 194 -73.5261 195 -73.4238
196 -73.2604 197 -73.5871 198 -73.5968 199 -73.5108 200 -73.5333
201 -73.5488 202 -73.6275 203 -73.5979 204 -73.6824 205 -73.7696
206 -73.7605 207 -73.4728 208 -50.9166 209 -51.0110 210 -50.9423
211 -50.9758 212 -51.0012 213 -50.9406 214 -50.8531 215 -51.0696
216 -50.7976 217 -35.0405 218 -35.1851 219 -35.0670 220 -35.1587
221 -35.1767 222 -35.1265 223 -34.9832 224 -35.1886 225 -34.9980
226 -35.0525 227 -35.1121 228 -35.0485 229 -35.1614 230 -35.0946
231 -35.0572 232 -35.0695 233 -35.1695 234 -34.9513
E-fermi : 0.2440 XC(G=0): -8.4374 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2225 2.00000
2 -19.0711 2.00000
3 -19.0523 2.00000
4 -19.0305 2.00000
5 -18.9744 2.00000
6 -18.9731 2.00000
7 -18.9311 2.00000
8 -18.8862 2.00000
9 -18.8747 2.00000
10 -18.8557 2.00000
11 -18.8497 2.00000
12 -18.8347 2.00000
13 -18.8135 2.00000
14 -18.7826 2.00000
15 -18.7629 2.00000
16 -18.7298 2.00000
17 -18.7176 2.00000
18 -18.7028 2.00000
19 -18.6827 2.00000
20 -18.6723 2.00000
21 -18.6495 2.00000
22 -18.6368 2.00000
23 -18.6118 2.00000
24 -18.5891 2.00000
25 -18.5733 2.00000
26 -18.5643 2.00000
27 -18.5193 2.00000
28 -18.4910 2.00000
29 -18.4510 2.00000
30 -18.4230 2.00000
31 -18.4089 2.00000
32 -18.3538 2.00000
33 -18.3452 2.00000
34 -18.3266 2.00000
35 -18.3005 2.00000
36 -18.2607 2.00000
37 -18.2384 2.00000
38 -18.2249 2.00000
39 -18.1829 2.00000
40 -18.1271 2.00000
41 -18.1131 2.00000
42 -18.1048 2.00000
43 -18.0455 2.00000
44 -18.0149 2.00000
45 -17.9903 2.00000
46 -17.9635 2.00000
47 -17.9439 2.00000
48 -17.9035 2.00000
49 -17.8847 2.00000
50 -17.8799 2.00000
51 -17.8574 2.00000
52 -17.8286 2.00000
53 -17.7942 2.00000
54 -17.7829 2.00000
55 -17.7690 2.00000
56 -17.7525 2.00000
57 -17.7485 2.00000
58 -17.7331 2.00000
59 -17.7208 2.00000
60 -17.7079 2.00000
61 -17.6847 2.00000
62 -17.6545 2.00000
63 -17.6359 2.00000
64 -17.6202 2.00000
65 -17.5992 2.00000
66 -17.5958 2.00000
67 -17.5364 2.00000
68 -17.4829 2.00000
69 -17.4641 2.00000
70 -17.4409 2.00000
71 -17.4229 2.00000
72 -17.4115 2.00000
73 -17.3911 2.00000
74 -17.3746 2.00000
75 -17.3582 2.00000
76 -17.3541 2.00000
77 -17.3460 2.00000
78 -17.3401 2.00000
79 -17.3220 2.00000
80 -17.3205 2.00000
81 -17.3086 2.00000
82 -17.3012 2.00000
83 -17.2962 2.00000
84 -17.2894 2.00000
85 -17.2837 2.00000
86 -17.2728 2.00000
87 -17.2650 2.00000
88 -17.2615 2.00000
89 -17.2548 2.00000
90 -17.2547 2.00000
91 -17.2486 2.00000
92 -17.2416 2.00000
93 -17.2327 2.00000
94 -17.2231 2.00000
95 -17.2183 2.00000
96 -17.2173 2.00000
97 -17.2139 2.00000
98 -17.2095 2.00000
99 -17.2085 2.00000
100 -17.2040 2.00000
101 -17.1945 2.00000
102 -17.1906 2.00000
103 -17.1848 2.00000
104 -17.1787 2.00000
105 -17.1778 2.00000
106 -17.1747 2.00000
107 -17.1694 2.00000
108 -17.1676 2.00000
109 -17.1629 2.00000
110 -17.1615 2.00000
111 -17.1542 2.00000
112 -17.1539 2.00000
113 -17.1474 2.00000
114 -17.1448 2.00000
115 -17.1396 2.00000
116 -17.1319 2.00000
117 -17.1286 2.00000
118 -17.1219 2.00000
119 -17.1153 2.00000
120 -17.1048 2.00000
121 -17.1029 2.00000
122 -17.1020 2.00000
123 -17.0950 2.00000
124 -17.0919 2.00000
125 -17.0846 2.00000
126 -17.0748 2.00000
127 -17.0660 2.00000
128 -17.0575 2.00000
129 -17.0374 2.00000
130 -17.0337 2.00000
131 -17.0221 2.00000
132 -17.0118 2.00000
133 -17.0117 2.00000
134 -16.9732 2.00000
135 -16.9278 2.00000
136 -10.5285 2.00000
137 -10.4867 2.00000
138 -10.4419 2.00000
139 -10.4307 2.00000
140 -10.3799 2.00000
141 -10.3716 2.00000
142 -10.3195 2.00000
143 -10.3006 2.00000
144 -10.2914 2.00000
145 -9.1919 2.00000
146 -8.7278 2.00000
147 -8.7185 2.00000
148 -8.6946 2.00000
149 -8.6410 2.00000
150 -8.5923 2.00000
151 -8.5259 2.00000
152 -8.4061 2.00000
153 -8.3780 2.00000
154 -8.3548 2.00000
155 -8.3294 2.00000
156 -8.2783 2.00000
157 -8.2718 2.00000
158 -8.2141 2.00000
159 -8.1702 2.00000
160 -8.1593 2.00000
161 -8.1417 2.00000
162 -8.0977 2.00000
163 -8.0585 2.00000
164 -7.9608 2.00000
165 -7.9454 2.00000
166 -7.8589 2.00000
167 -7.8530 2.00000
168 -7.8428 2.00000
169 -7.8184 2.00000
170 -7.7301 2.00000
171 -7.7071 2.00000
172 -7.6590 2.00000
173 -7.5960 2.00000
174 -7.5379 2.00000
175 -7.4648 2.00000
176 -7.2636 2.00000
177 -7.2379 2.00000
178 -7.2154 2.00000
179 -7.1870 2.00000
180 -7.1362 2.00000
181 -7.1038 2.00000
182 -7.0862 2.00000
183 -7.0303 2.00000
184 -6.9422 2.00000
185 -6.9296 2.00000
186 -6.6795 2.00000
187 -6.6058 2.00000
188 -6.5969 2.00000
189 -6.5376 2.00000
190 -6.4953 2.00000
191 -6.4703 2.00000
192 -6.4654 2.00000
193 -6.4384 2.00000
194 -6.4256 2.00000
195 -6.4055 2.00000
196 -6.3579 2.00000
197 -6.2789 2.00000
198 -6.2565 2.00000
199 -6.2427 2.00000
200 -6.2019 2.00000
201 -6.1687 2.00000
202 -6.0970 2.00000
203 -6.0806 2.00000
204 -6.0494 2.00000
205 -6.0380 2.00000
206 -6.0213 2.00000
207 -5.9663 2.00000
208 -5.9363 2.00000
209 -5.9218 2.00000
210 -5.8839 2.00000
211 -5.7887 2.00000
212 -5.7626 2.00000
213 -5.7057 2.00000
214 -5.6950 2.00000
215 -5.6816 2.00000
216 -5.5911 2.00000
217 -5.4971 2.00000
218 -5.4623 2.00000
219 -5.4226 2.00000
220 -5.3874 2.00000
221 -5.3752 2.00000
222 -5.3613 2.00000
223 -5.3492 2.00000
224 -5.3360 2.00000
225 -5.3249 2.00000
226 -5.3041 2.00000
227 -5.2907 2.00000
228 -5.2829 2.00000
229 -5.2708 2.00000
230 -5.2522 2.00000
231 -5.2414 2.00000
232 -5.2197 2.00000
233 -5.2137 2.00000
234 -5.2088 2.00000
235 -5.2014 2.00000
236 -5.1898 2.00000
237 -5.1813 2.00000
238 -5.1743 2.00000
239 -5.1650 2.00000
240 -5.1556 2.00000
241 -5.1368 2.00000
242 -5.1306 2.00000
243 -5.1218 2.00000
244 -5.1145 2.00000
245 -5.1055 2.00000
246 -5.0968 2.00000
247 -5.0921 2.00000
248 -5.0864 2.00000
249 -5.0832 2.00000
250 -5.0644 2.00000
251 -5.0580 2.00000
252 -5.0532 2.00000
253 -5.0466 2.00000
254 -5.0404 2.00000
255 -5.0299 2.00000
256 -5.0230 2.00000
257 -5.0104 2.00000
258 -4.9970 2.00000
259 -4.9919 2.00000
260 -4.9807 2.00000
261 -4.9738 2.00000
262 -4.9618 2.00000
263 -4.9563 2.00000
264 -4.9420 2.00000
265 -4.9385 2.00000
266 -4.9335 2.00000
267 -4.9167 2.00000
268 -4.9061 2.00000
269 -4.8994 2.00000
270 -4.8941 2.00000
271 -4.8824 2.00000
272 -4.8743 2.00000
273 -4.8609 2.00000
274 -4.8440 2.00000
275 -4.8174 2.00000
276 -4.8042 2.00000
277 -4.7833 2.00000
278 -4.7665 2.00000
279 -4.7411 2.00000
280 -3.7867 2.00000
281 -3.7052 2.00000
282 -3.6482 2.00000
283 -3.6308 2.00000
284 -3.5982 2.00000
285 -3.5490 2.00000
286 -3.5348 2.00000
287 -3.5036 2.00000
288 -3.4760 2.00000
289 -3.4420 2.00000
290 -3.3987 2.00000
291 -3.3823 2.00000
292 -3.3465 2.00000
293 -3.3423 2.00000
294 -3.3194 2.00000
295 -3.2903 2.00000
296 -3.2828 2.00000
297 -3.2193 2.00000
298 -3.0562 2.00000
299 -3.0472 2.00000
300 -3.0245 2.00000
301 -3.0067 2.00000
302 -2.9938 2.00000
303 -2.9783 2.00000
304 -2.9651 2.00000
305 -2.9470 2.00000
306 -2.9366 2.00000
307 -2.9303 2.00000
308 -2.9193 2.00000
309 -2.9061 2.00000
310 -2.9007 2.00000
311 -2.8902 2.00000
312 -2.8848 2.00000
313 -2.8746 2.00000
314 -2.8580 2.00000
315 -2.8431 2.00000
316 -2.8345 2.00000
317 -2.8100 2.00000
318 -2.8083 2.00000
319 -2.7943 2.00000
320 -2.7770 2.00000
321 -2.7563 2.00000
322 -2.7463 2.00000
323 -2.7326 2.00000
324 -2.7287 2.00000
325 -2.7028 2.00000
326 -2.6901 2.00000
327 -2.6855 2.00000
328 -2.6564 2.00000
329 -2.6408 2.00000
330 -2.6365 2.00000
331 -2.6206 2.00000
332 -2.6027 2.00000
333 -2.6013 2.00000
334 -2.5850 2.00000
335 -2.5686 2.00000
336 -2.5608 2.00000
337 -2.5422 2.00000
338 -2.5363 2.00000
339 -2.5176 2.00000
340 -2.5043 2.00000
341 -2.5015 2.00000
342 -2.4938 2.00000
343 -2.4804 2.00000
344 -2.4649 2.00000
345 -2.4568 2.00000
346 -2.4452 2.00000
347 -2.4304 2.00000
348 -2.4275 2.00000
349 -2.4180 2.00000
350 -2.3990 2.00000
351 -2.3909 2.00000
352 -2.3819 2.00000
353 -2.3800 2.00000
354 -2.3619 2.00000
355 -2.3535 2.00000
356 -2.3493 2.00000
357 -2.3295 2.00000
358 -2.3240 2.00000
359 -2.3225 2.00000
360 -2.3103 2.00000
361 -2.2869 2.00000
362 -2.2841 2.00000
363 -2.2657 2.00000
364 -2.2525 2.00000
365 -2.2433 2.00000
366 -2.2263 2.00000
367 -2.2183 2.00000
368 -2.1994 2.00000
369 -2.1752 2.00000
370 -2.1628 2.00000
371 -2.1459 2.00000
372 -2.1367 2.00000
373 -2.1283 2.00000
374 -2.1169 2.00000
375 -2.1109 2.00000
376 -2.0993 2.00000
377 -2.0938 2.00000
378 -2.0828 2.00000
379 -2.0819 2.00000
380 -2.0658 2.00000
381 -2.0555 2.00000
382 -2.0473 2.00000
383 -2.0393 2.00000
384 -2.0260 2.00000
385 -2.0232 2.00000
386 -2.0009 2.00000
387 -1.9884 2.00000
388 -1.9871 2.00000
389 -1.9729 2.00000
390 -1.9693 2.00000
391 -1.9516 2.00000
392 -1.9417 2.00000
393 -1.9370 2.00000
394 -1.9192 2.00000
395 -1.9140 2.00000
396 -1.8927 2.00000
397 -1.8812 2.00000
398 -1.8756 2.00000
399 -1.8606 2.00000
400 -1.8571 2.00000
401 -1.8543 2.00000
402 -1.8418 2.00000
403 -1.8375 2.00000
404 -1.8351 2.00000
405 -1.8198 2.00000
406 -1.8054 2.00000
407 -1.8042 2.00000
408 -1.7955 2.00000
409 -1.7762 2.00000
410 -1.7637 2.00000
411 -1.7615 2.00000
412 -1.7573 2.00000
413 -1.7542 2.00000
414 -1.7334 2.00000
415 -1.7275 2.00000
416 -1.7075 2.00000
417 -1.6980 2.00000
418 -1.6843 2.00000
419 -1.6794 2.00000
420 -1.6716 2.00000
421 -1.6665 2.00000
422 -1.6613 2.00000
423 -1.6391 2.00000
424 -1.6352 2.00000
425 -1.6306 2.00000
426 -1.6168 2.00000
427 -1.6083 2.00000
428 -1.5969 2.00000
429 -1.5925 2.00000
430 -1.5852 2.00000
431 -1.5718 2.00000
432 -1.5625 2.00000
433 -1.5532 2.00000
434 -1.5504 2.00000
435 -1.5424 2.00000
436 -1.5245 2.00000
437 -1.5156 2.00000
438 -1.5085 2.00000
439 -1.4979 2.00000
440 -1.4785 2.00000
441 -1.4656 2.00000
442 -1.4592 2.00000
443 -1.4470 2.00000
444 -1.4236 2.00000
445 -1.4173 2.00000
446 -1.4102 2.00000
447 -1.4034 2.00000
448 -1.3787 2.00000
449 -1.3671 2.00000
450 -1.3646 2.00000
451 -1.3594 2.00000
452 -1.3514 2.00000
453 -1.3442 2.00000
454 -1.3302 2.00000
455 -1.3235 2.00000
456 -1.3124 2.00000
457 -1.2875 2.00000
458 -1.2825 2.00000
459 -1.2770 2.00000
460 -1.2623 2.00000
461 -1.2519 2.00000
462 -1.2426 2.00000
463 -1.2207 2.00000
464 -1.2191 2.00000
465 -1.2099 2.00000
466 -1.2008 2.00000
467 -1.1952 2.00000
468 -1.1801 2.00000
469 -1.1679 2.00000
470 -1.1543 2.00000
471 -1.1414 2.00000
472 -1.1291 2.00000
473 -1.1225 2.00000
474 -1.1074 2.00000
475 -1.0925 2.00000
476 -1.0850 2.00000
477 -1.0708 2.00000
478 -1.0535 2.00000
479 -1.0380 2.00000
480 -1.0240 2.00000
481 -1.0073 2.00000
482 -1.0050 2.00000
483 -0.9780 2.00000
484 -0.9656 2.00000
485 -0.9557 2.00000
486 -0.9484 2.00000
487 -0.9248 2.00000
488 -0.9178 2.00000
489 -0.9118 2.00000
490 -0.9034 2.00000
491 -0.8894 2.00000
492 -0.8792 2.00000
493 -0.8670 2.00000
494 -0.8624 2.00000
495 -0.8446 2.00000
496 -0.8386 2.00000
497 -0.8365 2.00000
498 -0.8275 2.00000
499 -0.8146 2.00000
500 -0.8018 2.00000
501 -0.7931 2.00000
502 -0.7868 2.00000
503 -0.7661 2.00000
504 -0.7543 2.00000
505 -0.7426 2.00000
506 -0.7286 2.00000
507 -0.7260 2.00000
508 -0.7175 2.00000
509 -0.7065 2.00000
510 -0.6990 2.00000
511 -0.6935 2.00000
512 -0.6861 2.00000
513 -0.6732 2.00000
514 -0.6638 2.00000
515 -0.6505 2.00000
516 -0.6491 2.00000
517 -0.6376 2.00000
518 -0.6269 2.00000
519 -0.6130 2.00000
520 -0.6001 2.00000
521 -0.5910 2.00000
522 -0.5725 2.00000
523 -0.5655 2.00000
524 -0.5614 2.00000
525 -0.5446 2.00000
526 -0.5354 2.00000
527 -0.5337 2.00000
528 -0.5196 2.00000
529 -0.5136 2.00000
530 -0.4983 2.00000
531 -0.4799 2.00000
532 -0.4719 2.00001
533 -0.4620 2.00001
534 -0.4548 2.00001
535 -0.4384 2.00002
536 -0.4326 2.00002
537 -0.4142 2.00003
538 -0.4023 2.00005
539 -0.3834 2.00009
540 -0.3806 2.00009
541 -0.3730 2.00012
542 -0.3562 2.00019
543 -0.3449 2.00025
544 -0.3365 2.00032
545 -0.3177 2.00052
546 -0.3106 2.00063
547 -0.2992 2.00084
548 -0.2959 2.00091
549 -0.2842 2.00121
550 -0.2777 2.00141
551 -0.2555 2.00234
552 -0.2443 2.00300
553 -0.2344 2.00370
554 -0.2323 2.00387
555 -0.2131 2.00572
556 -0.1978 2.00768
557 -0.1785 2.01093
558 -0.1699 2.01270
559 -0.1367 2.02155
560 -0.1298 2.02385
561 -0.1051 2.03321
562 -0.0950 2.03753
563 -0.0903 2.03962
564 -0.0626 2.05230
565 -0.0310 2.06529
566 -0.0301 2.06560
567 -0.0089 2.07045
568 0.0053 2.07060
569 0.0200 2.06703
570 0.0423 2.05201
571 0.0593 2.03055
572 0.0635 2.02375
573 0.0979 1.94021
574 0.1127 1.88759
575 0.1374 1.77542
576 0.1533 1.68679
577 5.6984 0.00000
578 6.6966 0.00000
579 6.7149 0.00000
580 6.7434 0.00000
581 6.7745 0.00000
582 6.8358 0.00000
583 6.8857 0.00000
584 7.3483 0.00000
585 7.4149 0.00000
586 7.4334 0.00000
587 7.4610 0.00000
588 7.4744 0.00000
589 7.5158 0.00000
590 7.5211 0.00000
591 7.5256 0.00000
592 7.5401 0.00000
593 7.5689 0.00000
594 7.5952 0.00000
595 7.6502 0.00000
596 7.8456 0.00000
597 7.9072 0.00000
598 7.9609 0.00000
599 7.9862 0.00000
600 8.0182 0.00000
601 8.0551 0.00000
602 8.0805 0.00000
603 8.1053 0.00000
604 8.1385 0.00000
605 8.1405 0.00000
606 8.1817 0.00000
607 8.2125 0.00000
608 8.2278 0.00000
609 8.2535 0.00000
610 8.3042 0.00000
611 8.3167 0.00000
612 8.3418 0.00000
613 8.3567 0.00000
614 8.4006 0.00000
615 8.4351 0.00000
616 8.4529 0.00000
617 8.4834 0.00000
618 8.5008 0.00000
619 8.5243 0.00000
620 8.5716 0.00000
621 8.5839 0.00000
622 8.5993 0.00000
623 8.6213 0.00000
624 8.6322 0.00000
625 8.6725 0.00000
626 8.6983 0.00000
627 8.7176 0.00000
628 8.7518 0.00000
629 8.7757 0.00000
630 8.7943 0.00000
631 8.7968 0.00000
632 8.8055 0.00000
633 8.8405 0.00000
634 8.8717 0.00000
635 8.8814 0.00000
636 8.9087 0.00000
637 8.9130 0.00000
638 8.9565 0.00000
639 8.9683 0.00000
640 8.9898 0.00000
641 8.9960 0.00000
642 9.0183 0.00000
643 9.0516 0.00000
644 9.0700 0.00000
645 9.0834 0.00000
646 9.0878 0.00000
647 9.1081 0.00000
648 9.1355 0.00000
649 9.1440 0.00000
650 9.1643 0.00000
651 9.1782 0.00000
652 9.1938 0.00000
653 9.2193 0.00000
654 9.2307 0.00000
655 9.2332 0.00000
656 9.2516 0.00000
657 9.2693 0.00000
658 9.2792 0.00000
659 9.3058 0.00000
660 9.3118 0.00000
661 9.3303 0.00000
662 9.3520 0.00000
663 9.3554 0.00000
664 9.3716 0.00000
665 9.3720 0.00000
666 9.3943 0.00000
667 9.4173 0.00000
668 9.4319 0.00000
669 9.4514 0.00000
670 9.4668 0.00000
671 9.4862 0.00000
672 9.4875 0.00000
673 9.5055 0.00000
674 9.5184 0.00000
675 9.5216 0.00000
676 9.5417 0.00000
677 9.5553 0.00000
678 9.5683 0.00000
679 9.5905 0.00000
680 9.5965 0.00000
681 9.6114 0.00000
682 9.6265 0.00000
683 9.6395 0.00000
684 9.6557 0.00000
685 9.6596 0.00000
686 9.6731 0.00000
687 9.6825 0.00000
688 9.7119 0.00000
689 9.7176 0.00000
690 9.7295 0.00000
691 9.7480 0.00000
692 9.7629 0.00000
693 9.7704 0.00000
694 9.7767 0.00000
695 9.7977 0.00000
696 9.8161 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.904 26.378 -0.001 -0.002 -0.001 -0.002 -0.004 -0.001
26.378 36.811 -0.002 -0.003 -0.001 -0.003 -0.005 -0.002
-0.001 -0.002 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
-0.002 -0.003 7.898 -0.001 0.000 14.736 -0.001 0.000
-0.004 -0.005 -0.001 7.898 -0.000 -0.001 14.736 -0.000
-0.001 -0.002 0.000 -0.000 7.898 0.000 -0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.240 -7.008 0.148 0.139 0.239 -0.059 -0.055 -0.095
-7.008 3.838 -0.092 -0.079 -0.148 0.035 0.030 0.056
0.148 -0.092 5.977 0.047 -0.228 -1.965 -0.013 0.088
0.139 -0.079 0.047 6.454 -0.176 -0.013 -2.157 0.064
0.239 -0.148 -0.228 -0.176 5.832 0.088 0.064 -1.910
-0.059 0.035 -1.965 -0.013 0.088 0.665 0.004 -0.033
-0.055 0.030 -0.013 -2.157 0.064 0.004 0.740 -0.024
-0.095 0.056 0.088 0.064 -1.910 -0.033 -0.024 0.645
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13800.15969-13512.48392-11166.54440 179.91574 373.91358 150.59408
Hartree 9386.14929 9485.48397 10054.71214 74.48513 186.33726 63.32790
E(xc) -5307.68417 -5307.03785 -5304.31411 0.13808 0.33718 0.12862
Local -12407.83275-12751.25975-15468.46667 -246.31768 -539.22797 -201.38367
n-local -1146.54157 -1148.65649 -1063.27841 4.34763 3.65091 1.67631
augment 587.78405 586.60752 567.52814 -0.86008 -1.60807 -0.91470
Kinetic 21242.27441 21197.04637 20845.78907 -13.85723 -37.29644 -18.94746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3644292 -21.6541472 -105.9282436 -2.1484179 -13.8935382 -5.5189241
in kB -8.7102021 -10.8619752 -53.1348542 -1.0776717 -6.9691623 -2.7683573
external PRESSURE = -24.2356772 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.262E+00 -.110E+02 0.111E+02 0.745E+00 0.115E+02 -.103E+02 -.598E+00 -.254E+00 -.631E+00 -.135E-02 -.419E-02 0.462E-03
0.600E+01 -.765E+01 -.196E-01 -.702E+01 0.891E+01 0.885E+00 0.967E+00 -.120E+01 -.969E+00 -.242E-02 -.198E-02 0.230E-02
0.424E+01 0.249E+00 0.994E+00 -.432E+01 -.812E-02 -.113E+01 0.834E-01 -.207E+00 0.234E+00 -.250E-02 -.332E-02 0.349E-02
0.166E+02 -.111E+01 -.118E+02 -.167E+02 0.111E+01 0.112E+02 0.303E-01 -.429E-01 0.535E+00 -.256E-02 -.156E-02 0.390E-02
0.461E+02 -.307E+01 0.411E+02 -.473E+02 0.144E+01 -.433E+02 0.138E+01 0.147E+01 0.210E+01 -.209E-02 -.226E-02 -.178E-02
0.894E+01 -.512E+02 0.406E+02 -.110E+02 0.528E+02 -.438E+02 0.208E+01 -.174E+01 0.325E+01 -.789E-03 -.272E-02 -.174E-02
-.273E+01 0.109E+02 0.814E+01 0.285E+01 -.984E+01 -.709E+01 -.192E+00 -.119E+01 -.107E+01 -.498E-03 -.212E-02 -.268E-02
-.513E+01 0.556E+02 -.233E+02 0.370E+01 -.591E+02 0.238E+02 0.153E+01 0.357E+01 -.354E+00 0.754E-04 -.378E-02 -.368E-02
0.236E+01 0.544E+01 0.317E+01 -.251E+01 -.533E+01 -.309E+01 0.103E+00 -.130E+00 0.638E-01 -.116E-02 0.252E-02 0.320E-02
0.561E+02 0.140E+02 -.523E+02 -.573E+02 -.117E+02 0.542E+02 0.112E+01 -.234E+01 -.201E+01 -.980E-03 0.189E-02 0.246E-02
0.115E+02 0.482E+01 0.729E+01 -.106E+02 -.420E+01 -.696E+01 -.108E+01 -.824E+00 -.366E+00 -.205E-02 0.469E-02 0.438E-02
0.937E+01 -.110E+02 -.277E+01 -.100E+02 0.918E+01 0.206E+01 0.454E+00 0.183E+01 0.702E+00 -.231E-02 0.298E-02 0.305E-02
-.658E+02 -.121E+01 0.215E+02 0.691E+02 0.114E+01 -.217E+02 -.334E+01 0.860E-01 0.311E-01 -.807E-03 0.378E-03 -.197E-02
0.900E+01 0.130E+02 0.860E+00 -.880E+01 -.133E+02 -.900E+00 -.246E+00 0.372E+00 0.238E+00 0.356E-03 -.125E-02 -.316E-02
-.533E+01 0.651E+01 -.462E+01 0.549E+01 -.642E+01 0.369E+01 -.208E+00 -.117E+00 0.104E+01 -.128E-03 0.191E-02 -.474E-02
0.123E+02 -.502E+01 -.350E+01 -.125E+02 0.397E+01 0.353E+01 0.334E+00 0.923E+00 -.124E+00 0.250E-03 0.248E-02 -.349E-02
-.542E+02 0.703E+01 0.284E+02 0.575E+02 -.641E+01 -.294E+02 -.327E+01 -.665E+00 0.919E+00 -.878E-03 0.211E-02 0.337E-02
0.411E+02 -.197E+01 -.419E+02 -.432E+02 0.429E+01 0.447E+02 0.213E+01 -.216E+01 -.266E+01 -.196E-02 0.978E-03 0.209E-03
-.475E+01 0.448E+00 -.734E+01 0.415E+01 -.208E+00 0.622E+01 0.605E+00 -.187E+00 0.126E+01 -.146E-02 -.118E-02 0.238E-02
0.226E+02 -.944E+00 -.466E+01 -.213E+02 0.138E+00 0.347E+01 -.132E+01 0.835E+00 0.137E+01 -.281E-02 -.202E-02 0.108E-02
-.500E+02 0.591E+01 0.284E+02 0.541E+02 -.457E+01 -.287E+02 -.410E+01 -.125E+01 0.411E-01 -.816E-03 0.128E-02 -.345E-02
0.506E+02 0.157E+01 -.429E+02 -.521E+02 0.105E+01 0.449E+02 0.144E+01 -.260E+01 -.198E+01 -.797E-03 0.414E-02 0.615E-04
-.188E+01 -.984E+01 -.286E+00 0.119E+01 0.996E+01 -.667E+00 0.745E+00 -.182E+00 0.810E+00 -.323E-03 0.461E-03 -.189E-02
0.799E+01 -.429E+01 -.409E+01 -.761E+01 0.320E+01 0.445E+01 -.295E+00 0.111E+01 -.241E+00 -.262E-03 0.142E-02 -.836E-03
0.116E+02 -.119E+02 0.140E+02 -.104E+02 0.119E+02 -.133E+02 -.135E+01 0.683E-01 -.592E+00 0.498E-03 -.426E-02 -.179E-02
-.113E+02 -.147E+01 0.325E+01 0.105E+02 0.168E+01 -.226E+01 0.766E+00 -.181E+00 -.100E+01 0.298E-02 -.120E-02 0.197E-02
0.582E+01 0.362E+01 0.938E+01 -.607E+01 -.363E+01 -.938E+01 0.226E+00 -.667E-01 -.458E-01 0.109E-03 -.248E-02 0.223E-02
0.315E+01 0.441E+01 0.426E+01 -.262E+01 -.412E+01 -.445E+01 -.465E+00 -.322E+00 0.106E+00 0.267E-02 -.814E-03 0.337E-02
0.136E+02 -.864E+01 -.943E+01 -.124E+02 0.943E+01 0.930E+01 -.110E+01 -.867E+00 0.474E-01 -.210E-04 -.489E-03 0.139E-02
0.286E+01 -.490E+02 0.520E+02 -.533E+01 0.504E+02 -.545E+02 0.239E+01 -.144E+01 0.263E+01 0.593E-03 -.222E-02 -.160E-02
0.111E+02 0.100E+02 -.185E+01 -.109E+02 -.100E+02 0.301E+01 -.513E-01 -.166E+00 -.118E+01 0.238E-03 -.152E-02 -.144E-02
0.257E-01 0.597E+02 -.298E+02 -.116E+01 -.637E+02 0.299E+02 0.128E+01 0.401E+01 -.257E-01 0.145E-04 -.366E-02 -.375E-02
-.225E+01 0.248E+00 -.575E+00 0.198E+01 -.344E+00 0.166E-01 0.264E+00 -.963E-02 0.611E+00 0.175E-03 0.208E-02 0.425E-03
0.770E+01 0.991E+01 -.443E+01 -.638E+01 -.928E+01 0.324E+01 -.138E+01 -.720E+00 0.120E+01 0.140E-02 0.737E-03 0.222E-02
-.190E+02 0.116E+02 -.339E+02 0.214E+02 -.133E+02 0.370E+02 -.252E+01 0.159E+01 -.327E+01 -.437E-03 0.391E-02 0.331E-02
0.489E+02 -.956E+01 0.250E+02 -.528E+02 0.776E+01 -.262E+02 0.403E+01 0.189E+01 0.109E+01 0.216E-02 0.290E-02 0.249E-02
-.594E+01 0.797E+01 -.235E+01 0.462E+01 -.847E+01 0.188E+01 0.129E+01 0.480E+00 0.369E+00 0.423E-04 -.110E-03 -.683E-03
-.917E+01 0.152E+02 -.922E+01 0.881E+01 -.154E+02 0.888E+01 0.384E+00 0.228E+00 0.470E+00 0.875E-03 -.144E-02 -.254E-02
0.145E+02 0.118E+01 -.390E+01 -.141E+02 -.120E+01 0.417E+01 -.436E+00 0.273E-01 -.263E+00 -.313E-03 0.122E-02 -.309E-02
0.215E+01 0.544E+01 -.162E+01 -.203E+01 -.574E+01 0.180E+01 -.710E-01 0.275E+00 -.212E+00 -.194E-03 0.225E-02 -.318E-02
0.852E+01 -.555E+01 -.288E+01 -.831E+01 0.417E+01 0.270E+01 -.236E+00 0.143E+01 0.237E+00 0.620E-04 0.275E-02 0.822E-03
-.494E+01 0.241E+01 0.110E+02 0.475E+01 -.271E+01 -.106E+02 0.260E+00 0.461E+00 -.419E+00 0.189E-02 0.316E-03 -.611E-03
-.287E+00 0.330E+01 0.708E+01 -.759E+00 -.221E+01 -.688E+01 0.111E+01 -.105E+01 -.169E+00 -.814E-03 -.160E-02 0.380E-03
0.871E+01 0.689E+01 -.811E+01 -.739E+01 -.644E+01 0.733E+01 -.135E+01 -.380E+00 0.906E+00 0.182E-02 -.192E-02 0.577E-03
0.991E+01 0.136E+01 0.111E+01 -.908E+01 -.119E+01 -.141E+01 -.905E+00 -.168E+00 0.116E+00 -.621E-03 0.498E-03 -.146E-02
0.104E+01 0.701E+01 0.212E+01 0.892E-02 -.720E+01 -.191E+01 -.118E+01 0.172E+00 -.370E+00 0.461E-03 0.372E-02 0.275E-03
0.244E+01 -.139E+02 -.114E+01 -.245E+01 0.137E+02 0.135E+01 0.103E+00 0.161E+00 -.307E+00 -.475E-03 0.262E-03 0.313E-03
-.477E+01 -.970E+01 0.146E+01 0.487E+01 0.937E+01 -.363E+00 -.150E+00 0.348E+00 -.116E+01 0.235E-03 0.172E-02 -.701E-03
-.413E+01 -.119E+02 0.982E+01 0.495E+01 0.123E+02 -.936E+01 -.901E+00 -.278E+00 -.401E+00 0.113E-02 -.361E-02 0.634E-03
-.657E+02 0.163E+01 -.266E+02 0.688E+02 -.254E+01 0.276E+02 -.308E+01 0.973E+00 -.982E+00 0.314E-03 -.253E-02 0.553E-03
-.830E+01 -.993E+00 0.667E+01 0.826E+01 0.118E+01 -.683E+01 0.159E+00 -.183E+00 0.280E+00 0.232E-02 -.258E-02 0.305E-02
-.108E+02 0.187E+00 0.297E-01 0.110E+02 -.989E+00 0.255E-01 0.329E-02 0.756E+00 -.668E-01 -.351E-03 -.214E-02 0.407E-02
-.688E+01 -.673E+01 -.113E+02 0.804E+01 0.678E+01 0.107E+02 -.108E+01 -.194E+00 0.551E+00 0.228E-02 -.100E-02 -.940E-03
-.109E+02 -.582E+02 0.392E+02 0.839E+01 0.592E+02 -.418E+02 0.254E+01 -.934E+00 0.275E+01 -.354E-03 -.242E-02 -.392E-03
-.178E+01 0.174E+02 0.253E+00 0.171E+01 -.167E+02 0.159E+01 0.740E-01 -.804E+00 -.193E+01 0.672E-03 -.259E-02 -.290E-02
-.213E+02 0.506E+02 -.318E+02 0.195E+02 -.541E+02 0.317E+02 0.188E+01 0.358E+01 0.242E+00 -.649E-03 -.414E-02 -.372E-02
-.688E+01 0.342E+01 0.417E+01 0.687E+01 -.366E+01 -.377E+01 0.438E-01 0.136E+00 -.342E+00 0.216E-03 0.196E-02 0.403E-02
-.142E+02 0.210E+02 -.949E+00 0.154E+02 -.202E+02 -.481E-01 -.131E+01 -.101E+01 0.814E+00 -.123E-02 0.172E-03 0.507E-03
0.224E+01 0.762E+01 0.966E+01 -.187E+01 -.658E+01 -.930E+01 -.451E+00 -.124E+01 -.315E+00 0.201E-02 0.318E-02 0.384E-02
-.129E+02 -.129E+01 0.567E+01 0.120E+02 0.726E+00 -.575E+01 0.973E+00 0.544E+00 0.121E-01 0.601E-03 0.347E-02 0.276E-02
-.219E+02 -.766E+01 -.672E+01 0.205E+02 0.612E+01 0.641E+01 0.133E+01 0.149E+01 0.275E+00 0.135E-02 -.533E-03 -.256E-02
-.825E+01 0.132E+02 0.220E+01 0.812E+01 -.130E+02 -.168E+01 0.915E-01 -.670E-01 -.347E+00 -.452E-03 -.107E-02 -.174E-02
-.531E+01 0.305E+01 -.224E+01 0.532E+01 -.253E+01 0.271E+01 -.367E-01 -.455E+00 -.512E+00 0.639E-03 0.171E-02 -.408E-02
-.603E+01 0.108E+02 -.101E+02 0.650E+01 -.102E+02 0.983E+01 -.465E+00 -.663E+00 0.342E+00 -.164E-03 0.259E-02 -.292E-02
-.561E+02 -.380E+01 0.215E+02 0.603E+02 0.497E+01 -.223E+02 -.447E+01 -.126E+01 0.840E+00 0.715E-03 0.185E-02 0.290E-02
-.207E+02 -.549E+00 0.601E+01 0.204E+02 0.593E+00 -.561E+01 0.335E+00 0.528E-01 -.496E+00 -.166E-03 0.113E-02 -.197E-02
-.138E+02 -.741E+01 -.519E+00 0.129E+02 0.701E+01 -.180E+00 0.931E+00 0.453E+00 0.943E+00 0.292E-02 -.624E-03 0.167E-02
0.889E+00 0.291E+01 -.154E+01 0.210E+00 -.182E+01 0.204E+01 -.103E+01 -.999E+00 -.204E+00 0.120E-02 -.842E-03 0.236E-02
-.678E+01 -.789E+01 -.199E+01 0.720E+01 0.762E+01 0.214E+01 -.417E+00 0.274E+00 -.264E+00 0.222E-02 0.142E-02 -.293E-02
0.209E+02 -.972E+01 -.348E+02 -.225E+02 0.110E+02 0.382E+02 0.161E+01 -.134E+01 -.351E+01 0.267E-03 0.388E-02 0.106E-02
-.392E+01 -.136E+02 -.513E+01 0.398E+01 0.133E+02 0.450E+01 0.105E+00 0.393E+00 0.559E+00 0.977E-03 0.907E-03 -.168E-02
0.367E+01 0.731E+01 0.881E+01 -.256E+01 -.717E+01 -.801E+01 -.133E+01 0.310E-01 -.816E+00 -.787E-04 0.132E-02 -.103E-02
0.575E+01 -.566E+02 -.545E+02 -.757E+01 0.687E+02 0.682E+02 0.183E+01 -.120E+02 -.137E+02 -.297E-02 -.609E-02 0.278E-02
-.989E+01 0.248E+02 0.532E+02 0.172E+02 -.344E+02 -.684E+02 -.733E+01 0.953E+01 0.153E+02 -.379E-02 -.511E-02 0.560E-02
-.117E+02 -.460E+02 0.784E+02 0.150E+02 0.576E+02 -.930E+02 -.319E+01 -.117E+02 0.145E+02 -.254E-02 -.947E-02 0.588E-03
0.403E+02 0.353E+02 -.102E+03 -.415E+02 -.455E+02 0.118E+03 0.116E+01 0.103E+02 -.161E+02 -.199E-02 0.173E-02 0.668E-02
0.651E+02 -.142E+02 0.789E+02 -.792E+02 0.189E+02 -.954E+02 0.142E+02 -.461E+01 0.166E+02 -.192E-02 -.340E-02 0.482E-02
0.555E+02 0.284E+02 -.822E+02 -.686E+02 -.351E+02 0.977E+02 0.131E+02 0.670E+01 -.155E+02 -.420E-02 -.383E-02 0.677E-02
0.243E+00 -.794E+02 -.547E+02 0.908E+01 0.935E+02 0.675E+02 -.939E+01 -.140E+02 -.127E+02 -.414E-02 -.282E-02 0.210E-02
-.438E+02 -.598E+02 -.319E+02 0.594E+02 0.689E+02 0.425E+02 -.156E+02 -.915E+01 -.105E+02 -.213E-02 -.846E-03 -.268E-02
0.243E+02 -.216E+02 0.638E+02 -.293E+02 0.278E+02 -.739E+02 0.483E+01 -.595E+01 0.102E+02 -.175E-02 -.253E-02 -.129E-02
0.922E+01 0.964E+02 -.690E+02 -.882E+01 -.111E+03 0.858E+02 -.457E+00 0.148E+02 -.169E+02 0.271E-03 -.770E-02 -.791E-02
0.502E+02 0.257E+02 0.336E+02 -.600E+02 -.269E+02 -.439E+02 0.966E+01 0.125E+01 0.103E+02 0.293E-03 -.371E-02 -.390E-02
0.319E+02 -.215E+02 -.658E+02 -.412E+02 0.307E+02 0.799E+02 0.915E+01 -.912E+01 -.142E+02 -.627E-04 -.559E-02 -.685E-02
-.415E+02 -.228E+01 -.436E+02 0.535E+02 -.330E+01 0.588E+02 -.119E+02 0.554E+01 -.152E+02 -.130E-02 -.626E-02 -.203E-02
-.322E+02 -.367E+02 0.890E+02 0.437E+02 0.382E+02 -.105E+03 -.116E+02 -.156E+01 0.156E+02 -.110E-02 -.591E-02 -.101E-02
-.145E+01 -.266E+02 -.528E+02 0.354E+01 0.366E+02 0.659E+02 -.212E+01 -.100E+02 -.131E+02 -.264E-02 0.117E-03 0.651E-02
0.239E+02 0.703E+02 0.620E+02 -.216E+02 -.847E+02 -.803E+02 -.225E+01 0.145E+02 0.183E+02 -.169E-02 0.488E-02 0.618E-02
0.276E+01 -.398E+02 0.681E+02 -.254E+01 0.513E+02 -.822E+02 -.184E+00 -.115E+02 0.141E+02 -.206E-02 0.982E-02 0.749E-02
0.353E+02 0.211E+02 -.829E+02 -.370E+02 -.322E+02 0.976E+02 0.161E+01 0.110E+02 -.147E+02 -.236E-02 0.294E-02 0.141E-02
0.434E+02 -.527E+02 0.820E+02 -.561E+02 0.647E+02 -.989E+02 0.127E+02 -.120E+02 0.169E+02 -.279E-02 0.582E-02 0.543E-02
0.558E+02 0.247E+02 -.869E+02 -.701E+02 -.307E+02 0.106E+03 0.144E+02 0.601E+01 -.193E+02 -.300E-02 0.626E-02 0.586E-02
-.106E+03 0.267E+02 0.803E+02 0.123E+03 -.281E+02 -.998E+02 -.165E+02 0.145E+01 0.196E+02 -.257E-02 0.753E-03 0.168E-02
-.261E+02 -.441E+01 -.147E+02 0.262E+02 0.998E+01 0.201E+02 -.113E+00 -.574E+01 -.531E+01 -.785E-03 -.221E-02 -.404E-02
0.101E+02 0.481E+02 0.676E+02 -.898E+01 -.598E+02 -.833E+02 -.107E+01 0.118E+02 0.156E+02 0.505E-03 0.466E-03 -.736E-02
0.366E+02 -.815E+01 0.478E+02 -.529E+02 0.127E+02 -.587E+02 0.163E+02 -.465E+01 0.108E+02 -.449E-03 0.740E-03 -.661E-02
0.483E+02 0.216E+02 -.875E+02 -.532E+02 -.321E+02 0.103E+03 0.480E+01 0.106E+02 -.155E+02 -.376E-04 0.790E-02 -.107E-02
0.650E+02 -.137E+02 0.652E+02 -.779E+02 0.182E+02 -.796E+02 0.129E+02 -.445E+01 0.145E+02 -.117E-03 0.286E-02 -.581E-02
0.419E+02 0.439E+02 -.570E+02 -.526E+02 -.533E+02 0.688E+02 0.106E+02 0.943E+01 -.119E+02 -.403E-03 0.362E-02 -.716E-02
-.323E+02 -.155E+02 -.630E+02 0.461E+02 0.219E+02 0.784E+02 -.137E+02 -.643E+01 -.155E+02 -.137E-03 0.228E-02 0.448E-04
-.401E+02 0.256E+02 0.709E+02 0.527E+02 -.291E+02 -.866E+02 -.126E+02 0.347E+01 0.157E+02 -.845E-03 -.245E-06 -.170E-02
-.249E+02 -.474E+02 -.426E+02 0.301E+02 0.592E+02 0.583E+02 -.522E+01 -.116E+02 -.159E+02 -.245E-02 0.629E-02 0.567E-02
-.471E+00 0.570E+02 0.497E+02 0.659E+01 -.694E+02 -.653E+02 -.613E+01 0.124E+02 0.156E+02 -.357E-02 -.981E-03 0.152E-02
0.292E+02 -.152E+02 0.612E+02 -.405E+02 0.212E+02 -.749E+02 0.113E+02 -.602E+01 0.136E+02 -.114E-02 0.225E-03 0.386E-02
0.326E+02 0.198E+02 -.564E+02 -.371E+02 -.289E+02 0.694E+02 0.461E+01 0.908E+01 -.131E+02 -.407E-02 -.360E-02 0.207E-02
0.719E+02 -.317E+02 0.862E+02 -.865E+02 0.392E+02 -.105E+03 0.147E+02 -.759E+01 0.190E+02 -.399E-02 -.309E-02 0.129E-02
0.468E+02 0.332E+02 -.665E+02 -.577E+02 -.404E+02 0.807E+02 0.108E+02 0.722E+01 -.143E+02 -.450E-02 -.258E-02 0.200E-02
-.855E+02 0.611E+01 0.751E+02 0.999E+02 -.751E+01 -.914E+02 -.144E+02 0.138E+01 0.164E+02 -.152E-02 0.174E-02 -.291E-02
-.580E+02 -.221E+02 -.277E+02 0.683E+02 0.282E+02 0.379E+02 -.102E+02 -.618E+01 -.101E+02 -.919E-03 0.353E-02 -.587E-02
-.168E+02 0.606E+02 0.612E+02 0.257E+02 -.761E+02 -.788E+02 -.885E+01 0.155E+02 0.176E+02 -.796E-03 0.500E-02 -.123E-02
0.663E+02 -.150E+02 0.479E+02 -.848E+02 0.186E+02 -.571E+02 0.185E+02 -.355E+01 0.925E+01 -.307E-03 0.165E-02 -.354E-02
-.231E+02 0.589E+01 -.646E+02 0.305E+02 -.177E+02 0.804E+02 -.742E+01 0.119E+02 -.159E+02 -.869E-03 -.602E-03 -.134E-02
0.556E+02 -.542E+02 0.579E+02 -.701E+02 0.634E+02 -.731E+02 0.144E+02 -.927E+01 0.152E+02 -.170E-02 0.751E-03 -.257E-03
0.529E+02 0.422E+02 -.712E+02 -.647E+02 -.517E+02 0.857E+02 0.118E+02 0.946E+01 -.146E+02 -.887E-03 0.201E-02 -.195E-02
-.618E+02 0.656E+02 0.520E+02 0.738E+02 -.803E+02 -.642E+02 -.120E+02 0.147E+02 0.122E+02 0.210E-04 0.646E-02 0.355E-02
0.116E+02 -.616E+02 -.574E+02 -.120E+02 0.745E+02 0.738E+02 0.374E+00 -.129E+02 -.164E+02 -.455E-03 -.569E-02 -.773E-03
-.998E+01 0.393E+02 0.754E+02 0.118E+02 -.526E+02 -.924E+02 -.189E+01 0.133E+02 0.170E+02 0.414E-02 -.323E-02 0.395E-02
-.640E+01 -.429E+02 0.828E+02 0.105E+02 0.546E+02 -.982E+02 -.414E+01 -.116E+02 0.155E+02 0.967E-03 -.771E-02 -.246E-02
0.763E+01 0.477E+02 -.684E+02 -.940E+01 -.602E+02 0.845E+02 0.173E+01 0.126E+02 -.160E+02 0.342E-02 0.193E-02 0.590E-02
0.369E+02 -.328E+02 0.716E+02 -.489E+02 0.409E+02 -.858E+02 0.119E+02 -.809E+01 0.143E+02 0.409E-02 -.251E-02 0.471E-02
0.474E+02 0.124E+02 -.632E+02 -.602E+02 -.144E+02 0.787E+02 0.128E+02 0.200E+01 -.155E+02 0.181E-02 -.906E-03 0.546E-02
-.441E+02 -.580E+02 -.754E+02 0.580E+02 0.702E+02 0.898E+02 -.139E+02 -.122E+02 -.144E+02 0.163E-02 -.926E-03 0.388E-02
-.200E+02 0.287E+02 0.474E+02 0.323E+02 -.404E+02 -.592E+02 -.123E+02 0.117E+02 0.118E+02 -.195E-02 -.154E-02 0.336E-02
-.127E+02 -.602E+02 -.791E+02 0.182E+02 0.716E+02 0.950E+02 -.558E+01 -.114E+02 -.159E+02 -.522E-03 0.144E-03 0.821E-03
0.292E+02 -.361E+02 0.432E+02 -.322E+02 0.453E+02 -.556E+02 0.297E+01 -.902E+01 0.126E+02 0.837E-04 -.547E-03 0.185E-02
-.833E+01 0.990E+02 -.744E+02 0.975E+01 -.115E+03 0.910E+02 -.146E+01 0.155E+02 -.166E+02 0.318E-03 -.779E-02 -.748E-02
0.366E+02 0.446E+02 0.281E+02 -.467E+02 -.493E+02 -.394E+02 0.100E+02 0.463E+01 0.113E+02 0.705E-03 -.397E-02 -.425E-02
0.282E+02 -.272E+02 -.629E+02 -.337E+02 0.412E+02 0.747E+02 0.521E+01 -.140E+02 -.117E+02 -.167E-03 -.468E-02 -.578E-02
-.477E+02 -.148E+02 -.400E+02 0.625E+02 0.123E+02 0.563E+02 -.146E+02 0.246E+01 -.165E+02 0.238E-02 -.584E-02 -.364E-02
-.687E+01 -.403E+02 0.852E+02 0.163E+02 0.434E+02 -.988E+02 -.941E+01 -.307E+01 0.136E+02 -.940E-03 -.579E-02 -.433E-02
-.683E+01 -.272E+02 -.468E+02 0.872E+01 0.383E+02 0.603E+02 -.187E+01 -.111E+02 -.134E+02 0.401E-03 0.137E-02 0.477E-02
-.335E+02 0.267E+02 0.833E+02 0.434E+02 -.349E+02 -.996E+02 -.995E+01 0.821E+01 0.163E+02 0.259E-02 0.398E-02 0.439E-02
0.298E+02 -.478E+02 0.564E+02 -.366E+02 0.609E+02 -.724E+02 0.683E+01 -.131E+02 0.161E+02 -.403E-03 0.852E-02 0.405E-02
0.226E+02 0.430E+02 -.332E+02 -.256E+02 -.544E+02 0.460E+02 0.294E+01 0.112E+02 -.128E+02 0.210E-02 0.650E-03 0.473E-03
0.758E+02 -.262E+02 0.726E+02 -.908E+02 0.342E+02 -.882E+02 0.150E+02 -.810E+01 0.157E+02 0.314E-02 0.499E-02 0.536E-02
-.357E+02 -.607E+00 -.840E+02 0.485E+02 0.382E+01 0.101E+03 -.128E+02 -.315E+01 -.171E+02 0.712E-03 0.116E-03 0.450E-03
-.214E+02 0.279E+02 0.698E+02 0.350E+02 -.297E+02 -.902E+02 -.136E+02 0.176E+01 0.205E+02 -.103E-04 0.211E-02 0.332E-02
0.574E+02 -.493E+01 -.389E+02 -.682E+02 0.143E+02 0.468E+02 0.108E+02 -.940E+01 -.788E+01 -.216E-03 -.172E-02 -.185E-02
-.258E+02 0.529E+02 0.621E+02 0.308E+02 -.657E+02 -.783E+02 -.496E+01 0.128E+02 0.162E+02 -.264E-03 -.198E-03 -.702E-02
0.638E+01 -.386E+02 0.612E+02 -.525E+01 0.524E+02 -.761E+02 -.114E+01 -.138E+02 0.148E+02 -.713E-03 -.247E-03 -.363E-02
0.283E+02 0.406E+02 -.749E+02 -.353E+02 -.520E+02 0.909E+02 0.706E+01 0.116E+02 -.159E+02 0.192E-03 0.754E-02 -.544E-03
0.419E+02 -.105E+02 0.655E+02 -.552E+02 0.151E+02 -.813E+02 0.133E+02 -.459E+01 0.158E+02 0.470E-03 0.264E-02 -.549E-02
0.546E+02 0.452E+02 -.652E+02 -.676E+02 -.549E+02 0.795E+02 0.130E+02 0.977E+01 -.143E+02 -.810E-03 0.225E-02 -.553E-02
-.497E+02 -.255E+02 -.725E+02 0.625E+02 0.343E+02 0.871E+02 -.127E+02 -.878E+01 -.147E+02 0.159E-02 0.226E-02 0.185E-03
-.388E+02 0.468E+02 0.737E+02 0.531E+02 -.542E+02 -.907E+02 -.143E+02 0.743E+01 0.170E+02 0.144E-03 -.109E-02 -.519E-02
-.373E+02 -.208E+02 -.907E+02 0.468E+02 0.309E+02 0.109E+03 -.944E+01 -.101E+02 -.182E+02 0.175E-03 0.441E-02 0.301E-02
-.347E+01 0.441E+02 0.686E+02 0.431E+01 -.546E+02 -.831E+02 -.888E+00 0.105E+02 0.145E+02 0.311E-02 -.123E-02 0.500E-05
0.126E+02 -.328E+02 0.663E+02 -.132E+02 0.427E+02 -.800E+02 0.632E+00 -.100E+02 0.136E+02 -.769E-03 -.124E-03 -.453E-03
0.130E+02 0.415E+02 -.775E+02 -.182E+02 -.527E+02 0.955E+02 0.530E+01 0.112E+02 -.181E+02 0.322E-02 -.254E-02 0.107E-02
0.270E+02 -.540E+02 0.452E+02 -.385E+02 0.678E+02 -.561E+02 0.115E+02 -.138E+02 0.108E+02 0.464E-02 -.288E-02 -.210E-03
0.503E+02 0.274E+02 -.680E+02 -.650E+02 -.336E+02 0.840E+02 0.148E+02 0.626E+01 -.160E+02 -.285E-03 -.309E-02 0.105E-02
-.485E+02 -.121E+02 -.771E+02 0.640E+02 0.147E+02 0.952E+02 -.155E+02 -.268E+01 -.181E+02 0.788E-03 0.885E-03 -.135E-02
-.949E+01 0.354E+02 0.730E+02 0.221E+02 -.441E+02 -.888E+02 -.125E+02 0.869E+01 0.159E+02 -.233E-02 0.372E-03 -.711E-03
0.176E+02 -.433E+02 -.777E+02 -.188E+02 0.567E+02 0.952E+02 0.127E+01 -.134E+02 -.175E+02 -.874E-03 0.236E-02 -.310E-02
-.213E+02 0.372E+02 0.765E+02 0.251E+02 -.511E+02 -.940E+02 -.377E+01 0.139E+02 0.176E+02 0.175E-03 0.494E-02 -.413E-03
0.123E+02 -.530E+02 0.706E+02 -.144E+02 0.650E+02 -.880E+02 0.203E+01 -.119E+02 0.173E+02 -.150E-02 0.299E-05 0.862E-04
-.999E+01 0.930E+01 -.622E+02 0.121E+02 -.219E+02 0.809E+02 -.202E+01 0.126E+02 -.187E+02 0.788E-03 0.416E-03 -.127E-02
0.295E+02 -.445E+02 0.454E+02 -.409E+02 0.509E+02 -.572E+02 0.113E+02 -.635E+01 0.119E+02 0.634E-03 0.190E-02 -.497E-03
0.419E+02 0.114E+02 -.670E+02 -.538E+02 -.177E+02 0.814E+02 0.120E+02 0.629E+01 -.144E+02 -.501E-04 0.181E-02 0.117E-03
-.222E+02 -.331E+02 -.499E+02 0.350E+02 0.445E+02 0.614E+02 -.129E+02 -.115E+02 -.116E+02 0.151E-02 0.447E-02 0.858E-03
0.106E+01 0.443E+02 0.483E+02 0.898E+01 -.554E+02 -.594E+02 -.999E+01 0.110E+02 0.110E+02 -.868E-03 0.625E-02 0.223E-03
-.234E+02 -.490E+02 -.537E+02 0.250E+02 0.587E+02 0.670E+02 -.150E+01 -.964E+01 -.133E+02 0.352E-02 -.437E-02 0.187E-02
-.650E+02 0.351E+02 0.429E+02 0.744E+02 -.461E+02 -.566E+02 -.949E+01 0.111E+02 0.138E+02 -.288E-03 -.622E-02 0.564E-02
0.150E+01 -.486E+02 0.828E+02 -.472E+01 0.606E+02 -.988E+02 0.321E+01 -.121E+02 0.159E+02 0.270E-02 -.840E-02 0.132E-03
-.153E+02 0.532E+02 -.705E+02 0.125E+02 -.650E+02 0.862E+02 0.291E+01 0.120E+02 -.155E+02 -.123E-02 -.855E-03 0.548E-02
0.334E+02 -.295E+02 0.669E+02 -.455E+02 0.368E+02 -.809E+02 0.122E+02 -.727E+01 0.140E+02 -.346E-02 -.436E-02 0.773E-02
0.270E+02 0.421E+02 -.484E+02 -.387E+02 -.520E+02 0.610E+02 0.115E+02 0.992E+01 -.127E+02 0.347E-02 -.437E-02 0.684E-02
-.102E+03 -.514E+02 -.690E+02 0.118E+03 0.636E+02 0.825E+02 -.160E+02 -.123E+02 -.134E+02 0.270E-02 -.250E-02 -.182E-02
-.462E+02 0.208E+02 0.559E+02 0.593E+02 -.285E+02 -.703E+02 -.131E+02 0.777E+01 0.145E+02 0.647E-02 -.134E-02 0.141E-02
-.123E+02 -.519E+02 -.771E+02 0.134E+02 0.632E+02 0.917E+02 -.112E+01 -.113E+02 -.146E+02 0.217E-02 0.126E-05 -.191E-02
-.891E+01 -.306E+02 0.473E+02 0.842E+01 0.417E+02 -.614E+02 0.511E+00 -.109E+02 0.143E+02 0.266E-02 -.164E-02 -.140E-02
-.248E+02 0.858E+02 -.638E+02 0.284E+02 -.992E+02 0.786E+02 -.365E+01 0.133E+02 -.148E+02 -.132E-02 -.836E-02 -.643E-02
0.286E+02 0.163E+02 0.407E+02 -.401E+02 -.159E+02 -.537E+02 0.115E+02 -.388E+00 0.129E+02 0.922E-05 -.434E-02 -.636E-02
0.158E+02 -.884E+01 -.861E+02 -.251E+02 0.172E+02 0.102E+03 0.929E+01 -.838E+01 -.156E+02 -.304E-03 -.549E-02 -.683E-02
-.663E+02 -.358E+02 -.610E+02 0.801E+02 0.372E+02 0.793E+02 -.137E+02 -.141E+01 -.184E+02 -.768E-05 -.614E-02 0.472E-03
-.376E+02 -.323E+02 0.104E+03 0.499E+02 0.330E+02 -.121E+03 -.122E+02 -.672E+00 0.172E+02 0.103E-02 -.469E-02 -.136E-02
-.312E+02 -.318E+02 -.542E+02 0.367E+02 0.426E+02 0.694E+02 -.553E+01 -.108E+02 -.152E+02 0.119E-02 0.453E-03 0.716E-02
0.851E+01 0.548E+02 0.750E+02 -.155E+02 -.676E+02 -.901E+02 0.702E+01 0.129E+02 0.151E+02 0.332E-03 0.337E-02 0.476E-02
0.329E+00 -.288E+02 0.614E+02 -.224E+01 0.387E+02 -.746E+02 0.192E+01 -.993E+01 0.132E+02 0.743E-03 0.870E-02 0.756E-02
-.389E+02 0.368E+02 -.509E+02 0.442E+02 -.486E+02 0.637E+02 -.529E+01 0.118E+02 -.128E+02 0.175E-03 0.303E-02 -.775E-04
0.357E+02 -.383E+01 0.836E+02 -.486E+02 0.477E+01 -.100E+03 0.129E+02 -.909E+00 0.165E+02 -.174E-02 0.713E-02 0.772E-02
0.356E+02 0.193E+00 -.613E+02 -.493E+02 -.370E+00 0.783E+02 0.137E+02 0.166E+00 -.170E+02 0.259E-02 0.456E-02 0.485E-02
-.648E+02 0.109E+02 -.832E+02 0.805E+02 -.948E+01 0.100E+03 -.158E+02 -.142E+01 -.169E+02 0.706E-03 -.643E-03 -.305E-02
-.477E+02 0.354E+02 0.657E+02 0.618E+02 -.426E+02 -.810E+02 -.140E+02 0.725E+01 0.153E+02 0.320E-02 0.572E-03 0.473E-03
0.157E+02 -.296E+02 -.733E+02 -.225E+02 0.430E+02 0.890E+02 0.683E+01 -.135E+02 -.156E+02 0.821E-03 -.316E-02 -.540E-02
-.250E+02 0.490E+02 0.612E+02 0.273E+02 -.591E+02 -.767E+02 -.228E+01 0.102E+02 0.154E+02 -.928E-03 0.161E-02 -.667E-02
-.202E+02 -.403E+02 0.702E+02 0.225E+02 0.544E+02 -.865E+02 -.234E+01 -.141E+02 0.162E+02 0.149E-02 -.466E-04 -.597E-02
0.322E+02 0.332E+02 -.964E+02 -.431E+02 -.433E+02 0.114E+03 0.109E+02 0.101E+02 -.181E+02 0.156E-03 0.763E-02 0.540E-03
0.133E+02 -.481E+02 0.372E+02 -.224E+02 0.629E+02 -.465E+02 0.928E+01 -.147E+02 0.926E+01 0.805E-03 0.394E-02 -.671E-02
0.254E+02 0.374E+02 -.670E+02 -.377E+02 -.454E+02 0.806E+02 0.124E+02 0.802E+01 -.136E+02 0.107E-03 0.328E-02 -.554E-02
-.539E+02 -.933E+01 -.630E+02 0.663E+02 0.149E+02 0.778E+02 -.124E+02 -.558E+01 -.149E+02 -.128E-02 0.221E-02 0.325E-02
-.486E+02 0.366E+02 0.577E+02 0.605E+02 -.423E+02 -.714E+02 -.119E+02 0.574E+01 0.137E+02 0.553E-03 -.923E-03 -.893E-03
-.581E+02 -.352E+02 -.400E+02 0.674E+02 0.463E+02 0.537E+02 -.926E+01 -.109E+02 -.138E+02 0.226E-02 0.503E-02 0.509E-02
-.183E+02 0.283E+02 0.543E+02 0.172E+02 -.373E+02 -.654E+02 0.113E+01 0.900E+01 0.110E+02 0.140E-02 0.996E-03 -.219E-03
0.508E+02 -.197E+02 0.624E+02 -.700E+02 0.237E+02 -.773E+02 0.194E+02 -.421E+01 0.147E+02 0.326E-02 0.177E-03 0.180E-02
0.472E+02 0.914E+01 -.627E+02 -.654E+02 -.124E+02 0.770E+02 0.183E+02 0.312E+01 -.144E+02 0.326E-02 -.145E-02 0.357E-03
0.176E+02 -.414E+02 0.382E+02 -.254E+02 0.522E+02 -.459E+02 0.787E+01 -.108E+02 0.765E+01 -.135E-02 -.233E-02 0.415E-02
0.817E+01 0.463E+02 -.289E+02 -.159E+02 -.601E+02 0.343E+02 0.754E+01 0.138E+02 -.555E+01 0.451E-02 -.981E-03 0.281E-02
-.646E+02 0.411E+01 -.787E+02 0.782E+02 -.640E+01 0.969E+02 -.136E+02 0.232E+01 -.181E+02 0.238E-02 0.244E-02 -.509E-02
-.482E+02 0.126E+02 0.797E+02 0.622E+02 -.163E+02 -.966E+02 -.141E+02 0.374E+01 0.169E+02 0.423E-02 0.766E-03 -.254E-02
0.311E+01 -.520E+02 -.825E+02 -.701E+01 0.662E+02 0.100E+03 0.388E+01 -.143E+02 -.174E+02 0.186E-02 0.317E-02 -.466E-02
-.446E+02 0.588E+02 0.664E+02 0.541E+02 -.750E+02 -.837E+02 -.947E+01 0.160E+02 0.174E+02 0.299E-03 0.479E-02 -.103E-02
-.104E+02 -.608E+02 0.670E+02 0.102E+02 0.735E+02 -.849E+02 0.253E+00 -.127E+02 0.179E+02 0.295E-02 0.179E-02 -.274E-02
-.741E+00 0.176E+02 -.695E+02 -.161E+01 -.307E+02 0.876E+02 0.238E+01 0.130E+02 -.182E+02 0.125E-04 -.354E-03 -.518E-03
0.210E+02 -.102E+03 0.385E+02 -.294E+02 0.123E+03 -.451E+02 0.836E+01 -.210E+02 0.666E+01 0.100E-04 0.549E-03 -.287E-02
0.291E+02 0.203E+02 -.455E+02 -.385E+02 -.267E+02 0.554E+02 0.942E+01 0.633E+01 -.987E+01 0.921E-03 0.223E-02 -.174E-02
-.901E+02 0.562E+02 0.567E+02 0.107E+03 -.696E+02 -.696E+02 -.167E+02 0.134E+02 0.131E+02 0.724E-03 0.576E-02 0.313E-02
-.343E+01 -.164E+01 0.736E+01 0.158E+01 0.428E+01 -.606E+01 0.181E+01 -.263E+01 -.121E+01 -.317E-02 -.896E-03 0.228E-04
-.197E+00 -.806E+01 0.134E+02 0.333E+01 0.100E+02 -.123E+02 -.318E+01 -.196E+01 -.113E+01 -.192E-03 -.264E-02 -.210E-02
0.121E+02 0.645E+01 -.215E+02 -.142E+02 -.893E+01 0.200E+02 0.204E+01 0.246E+01 0.146E+01 -.106E-02 0.797E-03 -.674E-03
0.375E+01 0.252E+01 -.152E+02 -.550E+01 -.560E+01 0.141E+02 0.165E+01 0.307E+01 0.104E+01 -.207E-02 0.340E-03 -.189E-02
0.329E+01 0.632E+01 -.143E+02 -.402E+01 -.100E+02 0.137E+02 0.675E+00 0.366E+01 0.475E+00 -.121E-02 0.259E-02 0.103E-02
0.346E+01 -.116E+01 0.171E+02 -.315E+00 0.291E+01 -.161E+02 -.319E+01 -.173E+01 -.101E+01 0.247E-03 -.228E-02 -.187E-02
0.377E+01 -.156E+01 -.871E+01 -.238E+01 0.404E+01 0.759E+01 -.139E+01 -.247E+01 0.106E+01 0.836E-03 0.280E-02 0.365E-02
-.627E+01 -.125E+02 0.142E+02 0.882E+01 0.146E+02 -.130E+02 -.249E+01 -.205E+01 -.119E+01 -.410E-03 -.280E-02 -.209E-02
-.107E+02 -.390E+01 -.164E+02 0.978E+01 0.168E+01 0.155E+02 0.121E+01 0.236E+01 0.106E+01 0.350E-03 0.251E-02 0.232E-02
0.257E+01 0.389E+02 -.454E+01 -.273E+01 -.440E+02 0.600E+01 0.159E+00 0.514E+01 -.148E+01 -.610E-03 0.348E-03 -.447E-03
0.458E+02 -.753E+00 -.347E+01 -.509E+02 0.471E+00 0.456E+01 0.514E+01 0.246E+00 -.118E+01 -.134E-03 -.742E-03 -.515E-03
0.735E+00 -.435E+02 -.271E+01 -.181E+00 0.487E+02 0.195E+01 -.610E+00 -.523E+01 0.850E+00 -.274E-03 0.484E-03 -.314E-03
0.313E+01 -.412E+02 0.405E+01 -.319E+01 0.462E+02 -.547E+01 0.709E-01 -.506E+01 0.151E+01 -.579E-03 -.234E-03 -.165E-03
0.150E+02 -.367E+02 0.120E+02 -.160E+02 0.414E+02 -.142E+02 0.101E+01 -.472E+01 0.226E+01 -.224E-03 0.509E-03 0.864E-05
0.456E+02 -.264E+01 -.351E+01 -.506E+02 0.252E+01 0.491E+01 0.503E+01 0.567E-01 -.152E+01 0.102E-04 -.638E-03 -.618E-03
-.103E+01 0.419E+02 0.607E+01 0.102E+01 -.470E+02 -.735E+01 -.406E-01 0.521E+01 0.134E+01 0.279E-03 0.572E-03 0.122E-02
0.451E+02 0.108E+01 0.256E+00 -.503E+02 -.156E+01 0.531E+00 0.526E+01 0.515E+00 -.855E+00 -.278E-04 -.680E-03 -.487E-03
0.917E+01 -.361E+02 0.443E+01 -.963E+01 0.411E+02 -.626E+01 0.467E+00 -.507E+01 0.186E+01 0.245E-04 0.673E-03 0.228E-03
-.181E+02 -.433E+01 0.371E+02 0.211E+02 0.438E+01 -.417E+02 -.300E+01 -.956E-01 0.450E+01 -.116E-02 -.505E-03 0.727E-03
-.480E+01 0.122E+02 0.359E+02 0.531E+01 -.150E+02 -.403E+02 -.440E+00 0.295E+01 0.448E+01 -.515E-04 -.431E-03 -.438E-03
-.109E+02 0.104E+02 -.394E+02 0.136E+02 -.114E+02 0.439E+02 -.278E+01 0.966E+00 -.452E+01 -.460E-04 -.832E-04 -.401E-03
-.156E+02 0.131E+01 -.371E+02 0.187E+02 -.135E+01 0.416E+02 -.312E+01 -.494E-01 -.441E+01 -.417E-03 0.220E-03 -.475E-03
-.175E+02 -.958E+01 -.341E+02 0.208E+02 0.110E+02 0.382E+02 -.329E+01 -.140E+01 -.407E+01 -.309E-03 0.454E-03 0.459E-03
-.220E+01 0.151E+02 0.360E+02 0.232E+01 -.180E+02 -.405E+02 -.670E-01 0.290E+01 0.454E+01 0.104E-03 -.336E-03 -.328E-03
0.169E+02 -.565E+01 -.354E+02 -.200E+02 0.580E+01 0.400E+02 0.309E+01 -.720E-01 -.455E+01 -.337E-03 0.577E-03 0.117E-02
-.802E+01 0.111E+02 0.390E+02 0.906E+01 -.140E+02 -.434E+02 -.968E+00 0.292E+01 0.448E+01 -.836E-04 -.369E-03 -.564E-03
-.176E+02 -.310E+01 -.371E+02 0.205E+02 0.371E+01 0.413E+02 -.308E+01 -.670E+00 -.429E+01 0.305E-03 0.442E-03 0.121E-02
-----------------------------------------------------------------------------------------------
-.806E+01 0.167E+02 -.296E+01 0.134E-11 0.754E-12 0.178E-12 0.801E+01 -.167E+02 0.302E+01 0.442E-02 0.654E-02 0.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44206 1.30546 0.04978 -0.115488 0.173938 0.143617
4.07290 1.03129 5.48289 -0.051304 0.051747 -0.101984
1.11737 3.84190 1.84071 0.005101 0.030143 0.105293
3.60014 3.50655 3.64926 -0.054183 -0.049321 -0.084075
1.62407 1.29041 7.35745 0.109071 -0.159852 -0.117108
3.90560 0.83024 12.93742 0.035826 -0.095059 0.044569
0.96373 3.89189 9.08259 -0.067071 -0.097651 -0.026449
3.37833 3.49280 11.00163 0.102444 -0.014566 0.110501
1.59974 6.33830 -0.01142 -0.044684 -0.017802 0.143802
4.05194 6.06980 5.37100 -0.017600 -0.049340 -0.108219
0.97730 8.74574 1.88594 -0.166255 -0.198337 -0.031854
3.44429 8.47772 3.60231 -0.205574 -0.041758 -0.005931
1.35330 6.47648 7.23630 -0.001832 0.019807 -0.162242
4.00578 5.86460 12.84403 -0.051102 0.126532 0.194905
0.88303 8.79608 9.24579 -0.049435 -0.026347 0.112636
3.42979 8.30386 11.00355 0.084254 -0.124508 -0.093026
1.36284 11.23284 0.09304 0.046955 -0.041144 -0.083480
4.07142 10.89708 5.48605 0.064400 0.164623 0.072544
0.77668 13.65514 1.97193 0.000906 0.051227 0.151096
3.40828 13.28392 3.62418 -0.010128 0.026775 0.187160
1.43211 11.31152 7.42944 0.042025 0.093945 -0.232146
4.02420 10.75763 12.84991 -0.092868 0.029488 -0.036645
1.15555 13.70490 9.35310 0.055907 -0.062147 -0.145117
3.69721 13.13058 11.02124 0.088379 0.014051 0.115077
6.40078 1.40246 0.05169 -0.099690 0.066822 0.069289
8.86361 1.06207 5.53803 -0.031695 0.020224 -0.016176
6.01108 3.94990 1.79374 -0.019694 -0.074847 -0.047845
8.44083 3.47911 3.66784 0.068303 -0.029792 -0.072433
6.47836 1.47397 7.38935 0.050838 -0.082913 -0.083402
8.75324 0.86335 12.87610 -0.076441 -0.003729 0.171509
5.85408 4.05530 9.10098 0.102213 -0.129749 -0.033523
8.25574 3.56106 11.01780 0.147348 -0.002266 0.069906
6.42130 6.40626 14.62398 -0.008811 -0.104084 0.051943
9.00224 5.89328 5.52280 -0.052751 -0.088558 0.006854
5.84671 8.78047 1.77938 -0.068481 -0.045500 -0.117538
8.43077 8.31378 3.69166 0.143367 0.093392 -0.094712
6.44862 6.45967 7.16803 -0.032111 -0.019081 -0.103754
8.92658 5.89525 12.89216 0.031144 0.041427 0.123472
5.90815 8.77805 9.16579 -0.067229 0.002676 -0.003722
8.33264 8.25478 10.99707 0.058694 -0.018511 -0.031742
6.46713 11.21593 0.03530 -0.020902 0.051134 0.061945
8.88872 10.80323 5.55648 0.076241 0.164446 0.042829
5.82304 13.70158 1.87883 0.059890 0.037972 0.029514
8.16387 13.32167 3.83015 -0.028729 0.062910 0.131808
6.49143 11.21748 7.37927 -0.075052 -0.003884 -0.187244
8.83229 10.69010 12.83281 -0.126423 -0.013450 -0.158861
6.06136 13.69796 9.17096 0.094392 0.023970 -0.105540
8.49101 13.14457 11.03848 -0.052433 0.024779 -0.062165
11.18624 1.37497 -0.02436 -0.078307 0.153432 0.061660
13.64112 0.89553 5.49120 -0.003809 0.060318 -0.077538
10.89445 3.85454 1.81109 0.115542 0.002089 0.124354
13.35423 3.37978 3.65010 0.157918 -0.047800 -0.007860
11.33005 1.53677 7.35561 0.076003 -0.137694 -0.053511
13.66191 0.92281 12.96668 0.048072 0.089404 0.168245
10.78009 4.02808 9.18970 0.002846 -0.045241 -0.096221
13.23539 3.55911 11.01099 0.076828 0.069874 0.072221
11.39841 6.34685 0.02126 0.035843 -0.100372 0.061917
13.71947 5.87330 5.47942 -0.153136 -0.123540 -0.183327
10.81693 8.83953 1.85277 -0.078183 -0.192348 0.056061
13.22187 8.33889 3.68894 0.143416 -0.020592 -0.071600
11.38354 6.43128 7.37210 -0.006378 -0.050223 -0.038155
13.85544 5.95918 12.88341 -0.035576 0.097967 0.179600
10.78150 8.84086 9.20199 -0.019215 0.062401 -0.044783
13.17442 8.47045 11.14945 0.000543 -0.101023 0.046193
11.09633 11.30418 -0.00045 -0.240354 -0.087705 0.067995
13.74358 10.77418 5.58189 -0.026841 0.098172 -0.096543
10.46597 13.64392 1.80487 0.051033 0.058910 0.245250
12.92306 13.23200 3.74203 0.073740 0.089486 0.295347
11.32002 11.24872 7.38670 0.000810 0.000929 -0.116991
13.72072 10.90524 12.90057 -0.005213 -0.038474 -0.129215
10.94153 13.73395 9.16291 0.160981 0.086991 -0.073224
13.43403 13.28422 11.07909 -0.230426 0.170455 -0.016289
1.06806 0.38874 1.33520 0.012015 0.046858 -0.039768
4.01665 2.03599 4.20708 0.000762 -0.023426 0.069613
1.35911 2.83123 0.59103 0.060623 -0.101625 -0.101851
3.78897 4.52597 4.90331 -0.034530 0.109133 0.140361
4.47463 3.84458 2.31651 0.070129 0.055196 0.054789
2.05657 3.50372 3.13393 0.001690 0.013329 -0.010066
3.11288 1.50196 6.70293 -0.069619 0.026673 0.047424
1.77615 0.31183 8.67301 -0.009693 -0.027775 0.089043
1.17742 2.71770 7.97306 -0.123972 0.276455 0.139540
3.70704 4.34623 12.35602 -0.048310 -0.118902 -0.093603
4.42521 3.75680 9.78210 -0.169691 0.006845 0.017781
1.94058 3.91198 10.37529 -0.151679 0.041567 -0.080175
2.92938 0.92937 -0.47544 0.155118 -0.056194 -0.055538
0.47529 1.15337 13.46149 -0.078223 -0.042168 -0.032423
1.40883 5.31221 1.23062 -0.031983 0.014406 0.063422
3.81628 6.95167 4.01168 0.024700 0.009879 0.047458
1.29377 7.80374 0.60620 0.033025 0.012103 0.000083
3.71091 9.39903 4.93352 -0.073710 -0.127297 -0.015168
4.27595 8.94157 2.27232 0.058171 0.014680 -0.027832
1.86706 8.47324 3.21443 0.178462 0.031390 0.072128
0.55308 6.13002 5.84681 0.195165 0.060734 0.134355
1.15641 5.27813 8.30064 -0.025805 -0.176068 0.074899
3.74819 6.80532 11.54663 0.011837 0.074010 -0.085385
0.71457 7.77958 7.99425 0.036893 -0.097723 -0.040459
3.60264 9.27154 12.30822 -0.029229 0.091311 0.078696
4.37674 8.65256 9.71048 0.011647 0.021851 0.041597
1.91777 8.32062 10.41388 -0.101273 0.022861 -0.074944
3.12405 6.26223 14.15870 0.101095 -0.015064 -0.177862
0.65776 6.06411 13.41974 -0.022359 -0.037143 -0.030261
1.29187 10.24476 1.37880 0.008151 0.124043 -0.064224
3.88419 11.82330 4.14688 -0.013482 0.040778 -0.047075
0.76016 12.62938 0.71562 0.006587 0.028622 -0.062890
3.61868 14.30166 4.89378 0.068445 0.034706 -0.103294
4.24760 13.66403 2.28997 0.017876 -0.044187 -0.081277
1.84684 13.28920 3.15687 -0.045743 -0.017605 -0.080844
0.55244 11.00403 6.07983 0.039564 -0.021517 0.068474
1.39823 10.18024 8.58730 0.032034 -0.129231 0.093322
4.08487 11.61495 11.44140 0.046983 0.009541 -0.029404
0.83122 12.64164 8.17152 -0.007735 0.089849 0.061809
3.97075 14.00900 12.37503 -0.013546 0.022128 -0.066531
4.53273 13.64713 9.72150 -0.066706 -0.024674 0.056362
2.13966 13.18563 10.54469 -0.037913 -0.040278 -0.027311
0.48117 10.69808 13.55041 0.061544 0.036988 0.021757
6.10413 0.48341 1.35649 -0.018364 -0.040894 -0.053423
8.69673 1.95748 4.18462 -0.038343 -0.011717 0.044211
6.30237 2.94039 0.55357 -0.048657 0.058270 0.096255
8.67867 4.39644 4.98811 -0.027197 0.099926 0.088015
9.38559 3.85922 2.40414 -0.136980 -0.010251 0.138666
6.92363 3.66505 3.11136 0.013594 -0.044076 0.061559
7.99104 1.56184 6.81517 -0.047536 0.016534 -0.014529
5.55905 0.96284 6.13985 0.032801 0.031893 0.022308
6.40675 0.48100 8.68189 -0.048702 -0.039893 -0.021719
6.10114 2.94097 7.93777 -0.025317 0.210751 0.191631
8.63227 4.37504 12.38984 -0.037813 -0.087531 -0.040697
9.33366 3.69680 9.80306 -0.127386 -0.010880 0.011245
6.90306 4.14613 10.32832 -0.195110 0.022811 0.018730
7.89656 1.07961 -0.46919 0.168207 -0.073614 -0.163128
5.39383 1.19858 13.50424 -0.012236 0.003745 0.001106
6.26653 5.43509 1.19802 0.016716 0.015125 -0.005151
8.96472 6.86754 4.23591 -0.015394 0.080855 -0.082193
5.96764 7.87958 0.40698 -0.020811 0.088470 0.117399
8.59283 9.33063 4.96407 -0.028251 -0.159320 -0.100877
9.27177 8.78271 2.36865 -0.067139 -0.071246 0.052232
8.01794 6.25880 6.77891 -0.063786 0.058465 0.015292
5.64266 6.23586 5.76941 0.024716 -0.013225 0.063767
5.88359 5.47180 8.31966 -0.000168 -0.044136 0.068179
8.74556 6.78584 11.54172 -0.008036 0.040606 -0.064350
6.19815 7.94217 7.79404 -0.015050 -0.021253 -0.045218
8.41306 9.21341 12.30877 0.046229 0.112333 0.072956
9.24854 8.65791 9.71155 0.030437 -0.005983 0.014581
6.81345 8.28101 10.42074 -0.032405 0.039600 -0.059874
7.96475 6.37170 14.12090 0.105351 0.010642 -0.087815
5.55484 5.95448 13.32692 -0.038880 -0.018059 0.014765
6.39447 10.25535 1.34860 0.004771 0.020887 -0.048205
8.54726 11.83090 4.34172 -0.036781 0.044846 -0.024542
6.11580 12.70246 0.62388 0.009233 -0.102405 -0.149733
8.38401 14.28913 5.12465 0.052482 -0.024146 -0.072522
9.04684 13.80528 2.56370 0.070655 -0.034365 -0.010543
6.63207 13.35566 3.25993 -0.002918 0.012078 -0.083088
8.04125 11.07642 6.92531 -0.002634 -0.056393 -0.057529
5.62361 10.84057 6.03968 0.033033 0.018491 0.045317
6.16894 10.32142 8.70321 -0.012527 -0.050329 0.063268
8.75467 11.61501 11.49093 0.025071 -0.049919 0.022945
6.21421 12.74997 7.85998 0.009352 0.003730 -0.025080
8.67174 14.02510 12.39193 0.106283 -0.002855 -0.024102
9.45948 13.60132 9.80997 -0.067422 -0.010821 0.058131
6.98044 13.27818 10.43933 0.120386 -0.019627 0.048851
7.93656 11.22621 14.08060 -0.056988 -0.036865 -0.050830
5.50063 10.71446 13.54967 0.042067 -0.066626 0.026130
10.86589 0.36616 1.20320 0.046764 0.048051 -0.014243
13.72761 1.90532 4.20692 -0.016865 0.005211 0.051702
10.96326 2.88836 0.51036 0.000524 -0.179228 -0.077619
13.46640 4.35588 4.94893 0.068401 0.233919 0.155682
14.32055 3.78744 2.40354 0.055238 -0.010956 -0.012459
11.85158 3.37952 3.03757 -0.150292 0.039943 -0.049786
12.85013 1.52234 6.77776 -0.055275 -0.051377 0.084334
10.39209 1.11079 6.08875 -0.011011 0.075066 0.058656
11.16448 0.53257 8.63645 0.002749 -0.034713 0.085086
11.04473 3.02844 7.92662 0.023708 0.176108 0.207478
13.63670 4.45043 12.31582 -0.038653 -0.080207 -0.064090
14.21051 3.73752 9.72245 -0.002095 0.036064 -0.075847
11.77174 3.98985 10.46234 -0.044373 0.015910 0.096091
12.74677 1.18254 -0.43562 0.051973 0.011509 -0.033088
10.30461 1.14515 13.33929 0.019788 0.023898 0.001626
11.27402 5.33533 1.28644 -0.038469 0.002260 -0.000004
13.30636 6.81439 4.22598 -0.000836 0.044369 -0.026152
11.06249 7.81134 0.62087 0.008349 0.053447 0.010794
13.60976 9.29028 4.94762 -0.018496 -0.074502 0.028858
14.16186 8.57281 2.37453 0.009695 0.036615 0.005309
11.70489 8.58370 3.18694 -0.080359 -0.007219 -0.003931
12.91249 6.18648 6.87214 -0.044356 -0.007723 0.062959
10.51210 5.99259 6.08211 -0.015820 0.023347 -0.025828
10.91929 5.54582 8.64374 -0.029674 -0.077100 0.007029
13.57411 6.97164 11.64253 0.027220 0.114822 -0.102681
11.14063 7.96164 7.87042 0.002691 -0.023455 -0.070726
13.17489 9.43028 12.46523 0.007832 0.060053 -0.018303
14.17317 8.98881 9.98152 0.158098 0.049121 -0.089906
11.68747 8.46123 10.49499 0.027549 -0.016479 -0.051952
12.91635 6.28886 14.17102 0.014625 -0.021183 -0.079019
10.43617 5.98369 13.48648 -0.022602 0.006190 -0.025363
11.17063 10.29786 1.27493 0.006993 0.213651 -0.143622
13.31125 11.79896 4.39764 0.066481 -0.011556 -0.054687
10.28617 12.62461 0.55889 0.104271 -0.176241 -0.156508
12.80835 14.30911 4.95919 0.040745 -0.116067 -0.101335
14.04700 13.69300 2.67021 0.120461 -0.009575 -0.128235
11.53579 13.10521 2.91610 -0.178186 0.049670 -0.182231
12.85289 10.95768 6.93239 -0.034098 0.031449 0.043666
10.43629 10.93546 6.05017 -0.051862 -0.015773 0.000965
10.96199 10.38484 8.71675 -0.013198 -0.149056 0.055840
13.81923 11.76178 11.47853 0.025564 -0.125714 0.105416
11.12421 12.79702 7.84870 0.020723 -0.000384 -0.008504
13.46761 14.08954 12.50201 0.035829 -0.053344 -0.058273
14.45845 14.02541 10.05873 -0.025708 -0.014667 0.064426
11.97294 13.35912 10.36659 0.104291 -0.049539 0.112493
10.33761 10.65674 13.42640 0.180613 0.055864 0.143722
0.61783 0.45811 6.03204 -0.048837 0.009436 0.080898
3.19030 1.73935 11.50323 -0.044570 0.020295 -0.050749
3.12431 6.75964 6.82171 -0.057718 -0.030383 -0.005344
3.14409 11.67176 6.88796 -0.102351 -0.002269 -0.099678
3.00486 11.63924 14.13040 -0.059274 -0.036899 -0.086717
7.97818 1.81582 11.49775 -0.043869 0.014350 -0.023073
6.70865 7.97717 3.18879 0.005383 0.005863 -0.058382
13.01112 1.80548 11.49115 0.058662 0.015151 -0.028189
12.74606 11.81157 14.17677 0.249795 0.144646 0.227095
0.58673 14.12657 6.34247 -0.001379 0.023216 -0.032477
2.11325 1.68842 11.76111 0.038655 -0.036705 -0.091768
3.24875 7.84249 6.63684 -0.055918 -0.007548 0.086697
3.11923 12.73042 6.56257 0.011291 -0.064948 0.084581
2.77320 12.60668 13.64928 0.055406 0.001072 0.063827
6.91883 1.80642 11.82669 0.065380 -0.066154 -0.116454
6.72533 6.90997 2.90366 -0.049985 0.057508 0.052866
11.92673 1.69693 11.68093 0.028892 0.027423 -0.068305
12.62954 12.83703 13.78926 0.005982 -0.119830 0.036713
1.23157 0.48713 5.12111 0.021086 -0.047734 -0.043103
3.29174 1.12400 10.59374 0.074733 0.074520 0.049664
3.69715 6.55592 7.73987 -0.006991 -0.075781 -0.006524
3.78335 11.66908 7.78096 -0.019721 -0.088123 0.080917
3.67610 11.91000 0.23054 -0.002308 -0.018727 0.039574
8.00279 1.21543 10.57507 0.045857 0.026338 0.010250
6.08511 8.01448 4.08688 -0.019054 0.080453 0.110071
13.21115 1.20511 10.59021 0.077337 0.086845 0.042309
13.38401 11.93176 0.34593 -0.187168 -0.064429 -0.166475
-----------------------------------------------------------------------------------
total drift: -0.046094 0.061464 0.061515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.8420903045 eV
energy without entropy= -1774.0822085272 energy(sigma->0) = -1773.92212971
d Force = 0.3190213E-01[-0.904E-02, 0.728E-01] d Energy = 0.2799939E-01 0.390E-02
d Force =-0.2862667E+01[-0.265E+01,-0.308E+01] d Ewald =-0.2862755E+01 0.884E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.027999 1 .order -0.031902 -0.072845 0.009041
(g-gl).g = 0.164E+00 g.g = 0.167E+00 gl.gl = 0.170E+00
g(Force) = 0.167E+00 g(Stress)= 0.000E+00 ortho =-0.141E-02
gamma = 0.96106
trial = 0.43914
opt step = 0.37499 (harmonic = 0.39066) maximal distance =0.01538320
next E = -1773.842763 (d E = -0.02867)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.8435691E-03 (-0.8778114E-01)
number of electron 1151.9999843 magnetization
augmentation part 79.2990684 magnetization
free energy = -0.177384125100E+04 energy without entropy= -0.177408139301E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1678439E-02 (-0.1886496E-02)
number of electron 1151.9999843 magnetization
augmentation part 79.2996105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
0.8549
free energy = -0.177384292944E+04 energy without entropy= -0.177408241055E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1250851E-03 (-0.3664248E-04)
number of electron 1151.9999843 magnetization
augmentation part 79.2996159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
1.0075 1.7804
free energy = -0.177384280435E+04 energy without entropy= -0.177408198894E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.6233901E-04 (-0.3809356E-04)
number of electron 1151.9999843 magnetization
augmentation part 79.2989935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
2.0900 0.9731 0.5541
free energy = -0.177384274202E+04 energy without entropy= -0.177408134602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2851681E-05 (-0.2375512E-04)
number of electron 1151.9999843 magnetization
augmentation part 79.2992318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0272
2.1455 0.8477 0.7003 0.4155
free energy = -0.177384273916E+04 energy without entropy= -0.177408117947E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.3675785E-05 (-0.2516817E-05)
number of electron 1151.9999843 magnetization
augmentation part 79.2992318 magnetization
free energy = -0.177384273549E+04 energy without entropy= -0.177408110160E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7499 2 -87.7864 3 -87.5834 4 -87.6612 5 -87.3539
6 -87.4525 7 -87.5545 8 -87.2071 9 -87.5548 10 -87.2778
11 -87.5220 12 -87.6475 13 -87.1335 14 -87.5698 15 -87.5935
16 -87.7414 17 -87.2527 18 -87.4162 19 -87.7548 20 -87.8127
21 -87.2425 22 -87.4017 23 -87.7319 24 -87.7833 25 -87.6826
26 -87.6748 27 -87.6655 28 -87.6668 29 -87.7468 30 -87.3339
31 -87.6484 32 -87.1744 33 -87.6017 34 -87.6318 35 -87.2940
36 -87.2097 37 -87.7382 38 -87.6116 39 -87.7908 40 -87.6716
41 -87.7654 42 -87.6880 43 -87.7989 44 -87.7226 45 -87.7667
46 -87.6443 47 -87.8287 48 -87.7501 49 -87.6936 50 -87.1121
51 -87.5355 52 -87.5001 53 -87.7053 54 -87.4185 55 -87.5740
56 -87.2204 57 -87.5675 58 -87.5422 59 -87.4872 60 -87.5462
61 -87.6416 62 -87.6233 63 -87.7131 64 -87.6380 65 -87.1323
66 -87.6585 67 -87.6434 68 -87.6352 69 -87.6670 70 -87.3198
71 -87.8437 72 -87.8215 73 -73.6097 74 -73.5836 75 -73.4811
76 -73.5201 77 -73.5089 78 -73.4586 79 -73.4879 80 -73.5952
81 -73.5363 82 -73.4798 83 -73.5120 84 -73.3746 85 -73.5962
86 -73.7353 87 -73.4009 88 -73.3958 89 -73.4250 90 -73.6672
91 -73.5235 92 -73.4804 93 -73.3731 94 -73.4162 95 -73.4985
96 -73.3335 97 -73.5693 98 -73.5972 99 -73.5119 100 -73.4475
101 -73.4642 102 -73.4651 103 -73.5328 104 -73.5556 105 -73.7661
106 -73.6396 107 -73.7193 108 -73.5258 109 -73.5037 110 -73.4976
111 -73.5034 112 -73.6044 113 -73.7865 114 -73.7677 115 -73.4804
116 -73.5936 117 -73.5512 118 -73.5515 119 -73.5807 120 -73.4823
121 -73.5720 122 -73.5220 123 -73.6858 124 -73.7402 125 -73.6079
126 -73.4344 127 -73.4438 128 -73.3665 129 -73.4650 130 -73.6887
131 -73.5480 132 -73.4601 133 -73.4432 134 -73.5184 135 -73.4075
136 -73.7042 137 -73.4585 138 -73.6389 139 -73.5048 140 -73.6407
141 -73.5622 142 -73.5652 143 -73.6067 144 -73.4830 145 -73.4862
146 -73.5068 147 -73.6094 148 -73.7145 149 -73.5693 150 -73.5627
151 -73.6463 152 -73.5841 153 -73.5350 154 -73.6620 155 -73.5960
156 -73.7061 157 -73.4889 158 -73.7382 159 -73.7186 160 -73.5956
161 -73.5555 162 -73.6110 163 -73.2590 164 -73.4815 165 -73.3937
166 -73.3966 167 -73.4222 168 -73.3793 169 -73.5391 170 -73.6413
171 -73.6051 172 -73.5382 173 -73.4414 174 -73.4668 175 -73.5712
176 -73.6223 177 -73.3926 178 -73.3988 179 -73.4349 180 -73.5154
181 -73.4689 182 -73.4227 183 -73.5431 184 -73.5707 185 -73.5909
186 -73.5457 187 -73.6327 188 -73.4813 189 -73.4852 190 -73.5600
191 -73.4215 192 -73.4760 193 -73.3877 194 -73.5309 195 -73.4220
196 -73.2644 197 -73.5875 198 -73.5966 199 -73.5153 200 -73.5368
201 -73.5499 202 -73.6241 203 -73.6029 204 -73.6781 205 -73.7630
206 -73.7616 207 -73.4696 208 -50.9170 209 -51.0094 210 -50.9405
211 -50.9799 212 -50.9989 213 -50.9408 214 -50.8503 215 -51.0688
216 -50.7941 217 -35.0441 218 -35.1821 219 -35.0640 220 -35.1633
221 -35.1782 222 -35.1260 223 -34.9785 224 -35.1850 225 -34.9995
226 -35.0523 227 -35.1104 228 -35.0433 229 -35.1582 230 -35.0926
231 -35.0532 232 -35.0625 233 -35.1685 234 -34.9492
E-fermi : 0.2460 XC(G=0): -8.4374 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2230 2.00000
2 -19.0708 2.00000
3 -19.0527 2.00000
4 -19.0307 2.00000
5 -18.9739 2.00000
6 -18.9737 2.00000
7 -18.9319 2.00000
8 -18.8874 2.00000
9 -18.8751 2.00000
10 -18.8553 2.00000
11 -18.8499 2.00000
12 -18.8347 2.00000
13 -18.8133 2.00000
14 -18.7828 2.00000
15 -18.7638 2.00000
16 -18.7281 2.00000
17 -18.7174 2.00000
18 -18.7026 2.00000
19 -18.6841 2.00000
20 -18.6722 2.00000
21 -18.6501 2.00000
22 -18.6366 2.00000
23 -18.6121 2.00000
24 -18.5882 2.00000
25 -18.5727 2.00000
26 -18.5648 2.00000
27 -18.5190 2.00000
28 -18.4900 2.00000
29 -18.4501 2.00000
30 -18.4229 2.00000
31 -18.4087 2.00000
32 -18.3539 2.00000
33 -18.3451 2.00000
34 -18.3264 2.00000
35 -18.3007 2.00000
36 -18.2605 2.00000
37 -18.2377 2.00000
38 -18.2246 2.00000
39 -18.1836 2.00000
40 -18.1263 2.00000
41 -18.1126 2.00000
42 -18.1045 2.00000
43 -18.0454 2.00000
44 -18.0147 2.00000
45 -17.9903 2.00000
46 -17.9639 2.00000
47 -17.9439 2.00000
48 -17.9031 2.00000
49 -17.8848 2.00000
50 -17.8788 2.00000
51 -17.8563 2.00000
52 -17.8292 2.00000
53 -17.7939 2.00000
54 -17.7829 2.00000
55 -17.7692 2.00000
56 -17.7519 2.00000
57 -17.7481 2.00000
58 -17.7331 2.00000
59 -17.7205 2.00000
60 -17.7075 2.00000
61 -17.6846 2.00000
62 -17.6535 2.00000
63 -17.6356 2.00000
64 -17.6202 2.00000
65 -17.5987 2.00000
66 -17.5951 2.00000
67 -17.5365 2.00000
68 -17.4830 2.00000
69 -17.4643 2.00000
70 -17.4411 2.00000
71 -17.4245 2.00000
72 -17.4110 2.00000
73 -17.3913 2.00000
74 -17.3758 2.00000
75 -17.3585 2.00000
76 -17.3543 2.00000
77 -17.3471 2.00000
78 -17.3400 2.00000
79 -17.3222 2.00000
80 -17.3211 2.00000
81 -17.3085 2.00000
82 -17.3010 2.00000
83 -17.2973 2.00000
84 -17.2914 2.00000
85 -17.2841 2.00000
86 -17.2737 2.00000
87 -17.2670 2.00000
88 -17.2618 2.00000
89 -17.2552 2.00000
90 -17.2533 2.00000
91 -17.2483 2.00000
92 -17.2426 2.00000
93 -17.2322 2.00000
94 -17.2232 2.00000
95 -17.2189 2.00000
96 -17.2159 2.00000
97 -17.2135 2.00000
98 -17.2090 2.00000
99 -17.2081 2.00000
100 -17.2043 2.00000
101 -17.1955 2.00000
102 -17.1910 2.00000
103 -17.1854 2.00000
104 -17.1790 2.00000
105 -17.1783 2.00000
106 -17.1740 2.00000
107 -17.1690 2.00000
108 -17.1675 2.00000
109 -17.1641 2.00000
110 -17.1611 2.00000
111 -17.1542 2.00000
112 -17.1539 2.00000
113 -17.1461 2.00000
114 -17.1443 2.00000
115 -17.1390 2.00000
116 -17.1316 2.00000
117 -17.1296 2.00000
118 -17.1218 2.00000
119 -17.1133 2.00000
120 -17.1051 2.00000
121 -17.1018 2.00000
122 -17.1008 2.00000
123 -17.0929 2.00000
124 -17.0903 2.00000
125 -17.0842 2.00000
126 -17.0753 2.00000
127 -17.0664 2.00000
128 -17.0606 2.00000
129 -17.0396 2.00000
130 -17.0348 2.00000
131 -17.0230 2.00000
132 -17.0144 2.00000
133 -17.0069 2.00000
134 -16.9693 2.00000
135 -16.9329 2.00000
136 -10.5263 2.00000
137 -10.4856 2.00000
138 -10.4405 2.00000
139 -10.4352 2.00000
140 -10.3788 2.00000
141 -10.3666 2.00000
142 -10.3162 2.00000
143 -10.3034 2.00000
144 -10.2891 2.00000
145 -9.1923 2.00000
146 -8.7293 2.00000
147 -8.7187 2.00000
148 -8.6948 2.00000
149 -8.6409 2.00000
150 -8.5916 2.00000
151 -8.5260 2.00000
152 -8.4065 2.00000
153 -8.3783 2.00000
154 -8.3539 2.00000
155 -8.3291 2.00000
156 -8.2787 2.00000
157 -8.2726 2.00000
158 -8.2141 2.00000
159 -8.1702 2.00000
160 -8.1589 2.00000
161 -8.1411 2.00000
162 -8.0968 2.00000
163 -8.0584 2.00000
164 -7.9611 2.00000
165 -7.9440 2.00000
166 -7.8589 2.00000
167 -7.8530 2.00000
168 -7.8431 2.00000
169 -7.8182 2.00000
170 -7.7304 2.00000
171 -7.7071 2.00000
172 -7.6587 2.00000
173 -7.5954 2.00000
174 -7.5373 2.00000
175 -7.4651 2.00000
176 -7.2641 2.00000
177 -7.2376 2.00000
178 -7.2152 2.00000
179 -7.1866 2.00000
180 -7.1355 2.00000
181 -7.1037 2.00000
182 -7.0859 2.00000
183 -7.0307 2.00000
184 -6.9423 2.00000
185 -6.9290 2.00000
186 -6.6795 2.00000
187 -6.6057 2.00000
188 -6.5971 2.00000
189 -6.5375 2.00000
190 -6.4954 2.00000
191 -6.4705 2.00000
192 -6.4645 2.00000
193 -6.4382 2.00000
194 -6.4245 2.00000
195 -6.4043 2.00000
196 -6.3587 2.00000
197 -6.2790 2.00000
198 -6.2563 2.00000
199 -6.2425 2.00000
200 -6.2021 2.00000
201 -6.1690 2.00000
202 -6.0971 2.00000
203 -6.0804 2.00000
204 -6.0494 2.00000
205 -6.0381 2.00000
206 -6.0207 2.00000
207 -5.9665 2.00000
208 -5.9359 2.00000
209 -5.9212 2.00000
210 -5.8836 2.00000
211 -5.7894 2.00000
212 -5.7622 2.00000
213 -5.7058 2.00000
214 -5.6955 2.00000
215 -5.6809 2.00000
216 -5.5917 2.00000
217 -5.4972 2.00000
218 -5.4623 2.00000
219 -5.4232 2.00000
220 -5.3872 2.00000
221 -5.3762 2.00000
222 -5.3613 2.00000
223 -5.3498 2.00000
224 -5.3367 2.00000
225 -5.3253 2.00000
226 -5.3047 2.00000
227 -5.2911 2.00000
228 -5.2822 2.00000
229 -5.2709 2.00000
230 -5.2517 2.00000
231 -5.2422 2.00000
232 -5.2200 2.00000
233 -5.2136 2.00000
234 -5.2086 2.00000
235 -5.2015 2.00000
236 -5.1898 2.00000
237 -5.1821 2.00000
238 -5.1745 2.00000
239 -5.1653 2.00000
240 -5.1552 2.00000
241 -5.1361 2.00000
242 -5.1301 2.00000
243 -5.1218 2.00000
244 -5.1145 2.00000
245 -5.1056 2.00000
246 -5.0953 2.00000
247 -5.0927 2.00000
248 -5.0869 2.00000
249 -5.0830 2.00000
250 -5.0632 2.00000
251 -5.0580 2.00000
252 -5.0522 2.00000
253 -5.0471 2.00000
254 -5.0406 2.00000
255 -5.0295 2.00000
256 -5.0238 2.00000
257 -5.0105 2.00000
258 -4.9966 2.00000
259 -4.9931 2.00000
260 -4.9805 2.00000
261 -4.9731 2.00000
262 -4.9611 2.00000
263 -4.9566 2.00000
264 -4.9428 2.00000
265 -4.9393 2.00000
266 -4.9334 2.00000
267 -4.9160 2.00000
268 -4.9064 2.00000
269 -4.8997 2.00000
270 -4.8933 2.00000
271 -4.8817 2.00000
272 -4.8747 2.00000
273 -4.8604 2.00000
274 -4.8446 2.00000
275 -4.8199 2.00000
276 -4.8039 2.00000
277 -4.7844 2.00000
278 -4.7659 2.00000
279 -4.7407 2.00000
280 -3.7850 2.00000
281 -3.7038 2.00000
282 -3.6473 2.00000
283 -3.6302 2.00000
284 -3.5972 2.00000
285 -3.5490 2.00000
286 -3.5326 2.00000
287 -3.5023 2.00000
288 -3.4742 2.00000
289 -3.4421 2.00000
290 -3.3980 2.00000
291 -3.3812 2.00000
292 -3.3461 2.00000
293 -3.3420 2.00000
294 -3.3194 2.00000
295 -3.2885 2.00000
296 -3.2822 2.00000
297 -3.2189 2.00000
298 -3.0559 2.00000
299 -3.0471 2.00000
300 -3.0244 2.00000
301 -3.0070 2.00000
302 -2.9942 2.00000
303 -2.9784 2.00000
304 -2.9651 2.00000
305 -2.9470 2.00000
306 -2.9367 2.00000
307 -2.9303 2.00000
308 -2.9192 2.00000
309 -2.9065 2.00000
310 -2.9004 2.00000
311 -2.8910 2.00000
312 -2.8847 2.00000
313 -2.8747 2.00000
314 -2.8580 2.00000
315 -2.8427 2.00000
316 -2.8344 2.00000
317 -2.8102 2.00000
318 -2.8076 2.00000
319 -2.7942 2.00000
320 -2.7769 2.00000
321 -2.7564 2.00000
322 -2.7462 2.00000
323 -2.7327 2.00000
324 -2.7286 2.00000
325 -2.7033 2.00000
326 -2.6895 2.00000
327 -2.6857 2.00000
328 -2.6560 2.00000
329 -2.6411 2.00000
330 -2.6360 2.00000
331 -2.6203 2.00000
332 -2.6030 2.00000
333 -2.6011 2.00000
334 -2.5850 2.00000
335 -2.5685 2.00000
336 -2.5609 2.00000
337 -2.5429 2.00000
338 -2.5370 2.00000
339 -2.5169 2.00000
340 -2.5044 2.00000
341 -2.5012 2.00000
342 -2.4940 2.00000
343 -2.4805 2.00000
344 -2.4655 2.00000
345 -2.4567 2.00000
346 -2.4454 2.00000
347 -2.4305 2.00000
348 -2.4278 2.00000
349 -2.4179 2.00000
350 -2.3991 2.00000
351 -2.3912 2.00000
352 -2.3821 2.00000
353 -2.3803 2.00000
354 -2.3616 2.00000
355 -2.3537 2.00000
356 -2.3485 2.00000
357 -2.3291 2.00000
358 -2.3240 2.00000
359 -2.3223 2.00000
360 -2.3098 2.00000
361 -2.2873 2.00000
362 -2.2845 2.00000
363 -2.2656 2.00000
364 -2.2529 2.00000
365 -2.2429 2.00000
366 -2.2266 2.00000
367 -2.2183 2.00000
368 -2.1992 2.00000
369 -2.1754 2.00000
370 -2.1623 2.00000
371 -2.1461 2.00000
372 -2.1363 2.00000
373 -2.1282 2.00000
374 -2.1168 2.00000
375 -2.1108 2.00000
376 -2.0994 2.00000
377 -2.0940 2.00000
378 -2.0829 2.00000
379 -2.0815 2.00000
380 -2.0660 2.00000
381 -2.0550 2.00000
382 -2.0474 2.00000
383 -2.0389 2.00000
384 -2.0260 2.00000
385 -2.0229 2.00000
386 -2.0011 2.00000
387 -1.9882 2.00000
388 -1.9867 2.00000
389 -1.9728 2.00000
390 -1.9698 2.00000
391 -1.9514 2.00000
392 -1.9418 2.00000
393 -1.9369 2.00000
394 -1.9190 2.00000
395 -1.9141 2.00000
396 -1.8927 2.00000
397 -1.8814 2.00000
398 -1.8760 2.00000
399 -1.8602 2.00000
400 -1.8570 2.00000
401 -1.8536 2.00000
402 -1.8421 2.00000
403 -1.8374 2.00000
404 -1.8350 2.00000
405 -1.8200 2.00000
406 -1.8057 2.00000
407 -1.8045 2.00000
408 -1.7954 2.00000
409 -1.7760 2.00000
410 -1.7641 2.00000
411 -1.7613 2.00000
412 -1.7572 2.00000
413 -1.7544 2.00000
414 -1.7331 2.00000
415 -1.7273 2.00000
416 -1.7073 2.00000
417 -1.6983 2.00000
418 -1.6842 2.00000
419 -1.6795 2.00000
420 -1.6716 2.00000
421 -1.6663 2.00000
422 -1.6613 2.00000
423 -1.6392 2.00000
424 -1.6353 2.00000
425 -1.6306 2.00000
426 -1.6168 2.00000
427 -1.6083 2.00000
428 -1.5965 2.00000
429 -1.5926 2.00000
430 -1.5854 2.00000
431 -1.5715 2.00000
432 -1.5622 2.00000
433 -1.5531 2.00000
434 -1.5507 2.00000
435 -1.5432 2.00000
436 -1.5247 2.00000
437 -1.5152 2.00000
438 -1.5085 2.00000
439 -1.4976 2.00000
440 -1.4781 2.00000
441 -1.4655 2.00000
442 -1.4594 2.00000
443 -1.4468 2.00000
444 -1.4230 2.00000
445 -1.4168 2.00000
446 -1.4103 2.00000
447 -1.4028 2.00000
448 -1.3784 2.00000
449 -1.3670 2.00000
450 -1.3644 2.00000
451 -1.3589 2.00000
452 -1.3512 2.00000
453 -1.3439 2.00000
454 -1.3298 2.00000
455 -1.3229 2.00000
456 -1.3123 2.00000
457 -1.2872 2.00000
458 -1.2824 2.00000
459 -1.2772 2.00000
460 -1.2620 2.00000
461 -1.2521 2.00000
462 -1.2425 2.00000
463 -1.2208 2.00000
464 -1.2187 2.00000
465 -1.2097 2.00000
466 -1.2004 2.00000
467 -1.1958 2.00000
468 -1.1798 2.00000
469 -1.1681 2.00000
470 -1.1537 2.00000
471 -1.1415 2.00000
472 -1.1286 2.00000
473 -1.1226 2.00000
474 -1.1072 2.00000
475 -1.0927 2.00000
476 -1.0848 2.00000
477 -1.0705 2.00000
478 -1.0541 2.00000
479 -1.0382 2.00000
480 -1.0243 2.00000
481 -1.0064 2.00000
482 -1.0045 2.00000
483 -0.9778 2.00000
484 -0.9657 2.00000
485 -0.9559 2.00000
486 -0.9482 2.00000
487 -0.9248 2.00000
488 -0.9172 2.00000
489 -0.9108 2.00000
490 -0.9034 2.00000
491 -0.8890 2.00000
492 -0.8794 2.00000
493 -0.8673 2.00000
494 -0.8623 2.00000
495 -0.8448 2.00000
496 -0.8387 2.00000
497 -0.8368 2.00000
498 -0.8272 2.00000
499 -0.8151 2.00000
500 -0.8018 2.00000
501 -0.7929 2.00000
502 -0.7865 2.00000
503 -0.7666 2.00000
504 -0.7546 2.00000
505 -0.7424 2.00000
506 -0.7290 2.00000
507 -0.7257 2.00000
508 -0.7179 2.00000
509 -0.7067 2.00000
510 -0.6991 2.00000
511 -0.6929 2.00000
512 -0.6855 2.00000
513 -0.6734 2.00000
514 -0.6643 2.00000
515 -0.6505 2.00000
516 -0.6488 2.00000
517 -0.6379 2.00000
518 -0.6276 2.00000
519 -0.6127 2.00000
520 -0.6006 2.00000
521 -0.5911 2.00000
522 -0.5726 2.00000
523 -0.5654 2.00000
524 -0.5611 2.00000
525 -0.5440 2.00000
526 -0.5353 2.00000
527 -0.5337 2.00000
528 -0.5198 2.00000
529 -0.5133 2.00000
530 -0.4991 2.00000
531 -0.4800 2.00000
532 -0.4723 2.00000
533 -0.4621 2.00001
534 -0.4551 2.00001
535 -0.4379 2.00001
536 -0.4330 2.00002
537 -0.4146 2.00003
538 -0.4020 2.00005
539 -0.3840 2.00008
540 -0.3814 2.00009
541 -0.3739 2.00011
542 -0.3565 2.00017
543 -0.3449 2.00024
544 -0.3372 2.00030
545 -0.3178 2.00050
546 -0.3104 2.00060
547 -0.2995 2.00079
548 -0.2957 2.00087
549 -0.2849 2.00113
550 -0.2784 2.00132
551 -0.2555 2.00224
552 -0.2447 2.00284
553 -0.2339 2.00359
554 -0.2327 2.00368
555 -0.2135 2.00545
556 -0.1967 2.00756
557 -0.1779 2.01065
558 -0.1706 2.01212
559 -0.1374 2.02070
560 -0.1297 2.02322
561 -0.1049 2.03248
562 -0.0943 2.03695
563 -0.0895 2.03907
564 -0.0642 2.05064
565 -0.0307 2.06473
566 -0.0298 2.06502
567 -0.0111 2.06987
568 0.0029 2.07089
569 0.0185 2.06830
570 0.0438 2.05250
571 0.0601 2.03241
572 0.0645 2.02544
573 0.0997 1.94074
574 0.1150 1.88629
575 0.1387 1.77881
576 0.1552 1.68749
577 5.6980 0.00000
578 6.6965 0.00000
579 6.7149 0.00000
580 6.7425 0.00000
581 6.7742 0.00000
582 6.8351 0.00000
583 6.8859 0.00000
584 7.3475 0.00000
585 7.4150 0.00000
586 7.4330 0.00000
587 7.4611 0.00000
588 7.4746 0.00000
589 7.5154 0.00000
590 7.5208 0.00000
591 7.5250 0.00000
592 7.5402 0.00000
593 7.5685 0.00000
594 7.5955 0.00000
595 7.6508 0.00000
596 7.8451 0.00000
597 7.9076 0.00000
598 7.9616 0.00000
599 7.9860 0.00000
600 8.0172 0.00000
601 8.0552 0.00000
602 8.0809 0.00000
603 8.1059 0.00000
604 8.1390 0.00000
605 8.1414 0.00000
606 8.1821 0.00000
607 8.2132 0.00000
608 8.2283 0.00000
609 8.2539 0.00000
610 8.3045 0.00000
611 8.3172 0.00000
612 8.3421 0.00000
613 8.3577 0.00000
614 8.4011 0.00000
615 8.4358 0.00000
616 8.4531 0.00000
617 8.4840 0.00000
618 8.5008 0.00000
619 8.5237 0.00000
620 8.5711 0.00000
621 8.5839 0.00000
622 8.5997 0.00000
623 8.6216 0.00000
624 8.6330 0.00000
625 8.6716 0.00000
626 8.6983 0.00000
627 8.7177 0.00000
628 8.7514 0.00000
629 8.7752 0.00000
630 8.7941 0.00000
631 8.7971 0.00000
632 8.8060 0.00000
633 8.8408 0.00000
634 8.8713 0.00000
635 8.8811 0.00000
636 8.9079 0.00000
637 8.9134 0.00000
638 8.9560 0.00000
639 8.9683 0.00000
640 8.9894 0.00000
641 8.9955 0.00000
642 9.0176 0.00000
643 9.0514 0.00000
644 9.0700 0.00000
645 9.0832 0.00000
646 9.0879 0.00000
647 9.1063 0.00000
648 9.1358 0.00000
649 9.1437 0.00000
650 9.1645 0.00000
651 9.1786 0.00000
652 9.1939 0.00000
653 9.2188 0.00000
654 9.2306 0.00000
655 9.2336 0.00000
656 9.2511 0.00000
657 9.2691 0.00000
658 9.2799 0.00000
659 9.3049 0.00000
660 9.3113 0.00000
661 9.3300 0.00000
662 9.3518 0.00000
663 9.3549 0.00000
664 9.3712 0.00000
665 9.3714 0.00000
666 9.3936 0.00000
667 9.4173 0.00000
668 9.4318 0.00000
669 9.4511 0.00000
670 9.4666 0.00000
671 9.4860 0.00000
672 9.4873 0.00000
673 9.5056 0.00000
674 9.5179 0.00000
675 9.5219 0.00000
676 9.5417 0.00000
677 9.5551 0.00000
678 9.5691 0.00000
679 9.5895 0.00000
680 9.5969 0.00000
681 9.6114 0.00000
682 9.6268 0.00000
683 9.6394 0.00000
684 9.6559 0.00000
685 9.6594 0.00000
686 9.6727 0.00000
687 9.6826 0.00000
688 9.7114 0.00000
689 9.7178 0.00000
690 9.7289 0.00000
691 9.7471 0.00000
692 9.7628 0.00000
693 9.7702 0.00000
694 9.7756 0.00000
695 9.7970 0.00000
696 9.8148 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.904 26.378 -0.001 -0.002 -0.001 -0.002 -0.004 -0.001
26.378 36.811 -0.002 -0.003 -0.001 -0.003 -0.005 -0.002
-0.001 -0.002 4.236 -0.000 0.000 7.898 -0.001 0.000
-0.002 -0.003 -0.000 4.236 -0.000 -0.001 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
-0.002 -0.003 7.898 -0.001 0.000 14.736 -0.001 0.000
-0.004 -0.005 -0.001 7.898 -0.000 -0.001 14.736 -0.000
-0.001 -0.002 0.000 -0.000 7.898 0.000 -0.000 14.735
total augmentation occupancy for first ion, spin component: 1
13.234 -7.004 0.152 0.146 0.227 -0.061 -0.058 -0.090
-7.004 3.836 -0.095 -0.083 -0.141 0.036 0.032 0.053
0.152 -0.095 5.982 0.046 -0.226 -1.966 -0.012 0.087
0.146 -0.083 0.046 6.453 -0.172 -0.012 -2.157 0.062
0.227 -0.141 -0.226 -0.172 5.819 0.087 0.062 -1.905
-0.061 0.036 -1.966 -0.012 0.087 0.666 0.004 -0.033
-0.058 0.032 -0.012 -2.157 0.062 0.004 0.740 -0.023
-0.090 0.053 0.087 0.062 -1.905 -0.033 -0.023 0.643
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13800.93591-13511.75568-11166.88797 179.32507 373.38724 150.96646
Hartree 9385.77218 9485.66847 10054.52841 74.41941 186.04501 63.48408
E(xc) -5307.66635 -5307.02189 -5304.29360 0.14001 0.33729 0.12949
Local -12406.73480-12752.14679-15467.96934 -245.72804 -538.41593 -201.89459
n-local -1146.51606 -1148.60494 -1063.28480 4.28912 3.65167 1.68036
augment 587.78462 586.60062 567.52862 -0.85601 -1.60643 -0.91535
Kinetic 21242.20829 21196.92414 20845.70107 -13.77258 -37.30598 -18.98132
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4420394 -21.6900678 -106.0316073 -2.1830233 -13.9071226 -5.5308644
in kB -8.7491323 -10.8799934 -53.1867026 -1.0950302 -6.9759764 -2.7743467
external PRESSURE = -24.2719428 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.408E+00 -.111E+02 0.112E+02 0.867E+00 0.115E+02 -.104E+02 -.549E+00 -.267E+00 -.663E+00 0.114E-03 0.418E-02 0.301E-02
0.598E+01 -.761E+01 0.670E-03 -.701E+01 0.888E+01 0.881E+00 0.982E+00 -.122E+01 -.971E+00 0.257E-02 -.141E-02 -.356E-02
0.424E+01 0.187E+00 0.104E+01 -.431E+01 0.500E-01 -.116E+01 0.863E-01 -.200E+00 0.222E+00 -.181E-03 0.103E-02 -.923E-03
0.166E+02 -.120E+01 -.119E+02 -.167E+02 0.119E+01 0.113E+02 0.368E-01 -.163E-01 0.561E+00 -.555E-03 -.131E-02 -.423E-02
0.461E+02 -.325E+01 0.410E+02 -.474E+02 0.160E+01 -.433E+02 0.138E+01 0.153E+01 0.212E+01 0.689E-03 -.174E-02 -.218E-02
0.893E+01 -.512E+02 0.408E+02 -.110E+02 0.528E+02 -.440E+02 0.207E+01 -.175E+01 0.320E+01 0.897E-03 0.133E-02 0.317E-02
-.266E+01 0.108E+02 0.814E+01 0.279E+01 -.977E+01 -.711E+01 -.194E+00 -.114E+01 -.104E+01 -.727E-03 -.510E-03 0.567E-03
-.524E+01 0.555E+02 -.233E+02 0.380E+01 -.591E+02 0.238E+02 0.154E+01 0.358E+01 -.360E+00 0.800E-03 -.125E-03 0.390E-02
0.229E+01 0.550E+01 0.321E+01 -.245E+01 -.538E+01 -.312E+01 0.127E+00 -.158E+00 0.390E-01 -.200E-02 -.587E-03 0.309E-02
0.561E+02 0.139E+02 -.523E+02 -.572E+02 -.116E+02 0.542E+02 0.114E+01 -.232E+01 -.199E+01 -.401E-03 -.603E-03 -.431E-02
0.115E+02 0.479E+01 0.721E+01 -.106E+02 -.416E+01 -.688E+01 -.107E+01 -.808E+00 -.360E+00 -.123E-02 -.409E-02 -.251E-03
0.936E+01 -.110E+02 -.276E+01 -.100E+02 0.917E+01 0.207E+01 0.476E+00 0.182E+01 0.685E+00 -.253E-02 -.686E-03 -.277E-02
-.658E+02 -.116E+01 0.215E+02 0.691E+02 0.109E+01 -.217E+02 -.332E+01 0.715E-01 0.598E-01 -.620E-03 0.158E-02 -.255E-02
0.903E+01 0.131E+02 0.858E+00 -.884E+01 -.134E+02 -.904E+00 -.256E+00 0.358E+00 0.210E+00 0.644E-03 -.314E-03 0.462E-02
-.540E+01 0.660E+01 -.447E+01 0.556E+01 -.648E+01 0.356E+01 -.198E+00 -.152E+00 0.102E+01 -.100E-02 0.461E-03 -.102E-03
0.124E+02 -.517E+01 -.351E+01 -.126E+02 0.410E+01 0.353E+01 0.308E+00 0.970E+00 -.105E+00 0.758E-03 -.874E-03 0.158E-02
-.541E+02 0.713E+01 0.283E+02 0.574E+02 -.649E+01 -.293E+02 -.327E+01 -.673E+00 0.923E+00 0.479E-03 -.211E-02 0.123E-02
0.412E+02 -.181E+01 -.419E+02 -.433E+02 0.414E+01 0.446E+02 0.214E+01 -.220E+01 -.269E+01 0.810E-03 0.322E-02 -.107E-02
-.475E+01 0.472E+00 -.729E+01 0.414E+01 -.241E+00 0.619E+01 0.602E+00 -.187E+00 0.122E+01 0.117E-02 0.145E-02 0.221E-02
0.228E+02 -.850E+00 -.461E+01 -.214E+02 0.452E-01 0.344E+01 -.135E+01 0.830E+00 0.134E+01 0.140E-02 0.525E-03 0.125E-02
-.500E+02 0.600E+01 0.282E+02 0.541E+02 -.465E+01 -.285E+02 -.413E+01 -.128E+01 0.103E+00 0.161E-03 0.175E-03 -.455E-02
0.505E+02 0.160E+01 -.429E+02 -.521E+02 0.102E+01 0.448E+02 0.145E+01 -.260E+01 -.199E+01 0.240E-03 0.503E-03 0.133E-02
-.185E+01 -.987E+01 -.221E+00 0.116E+01 0.998E+01 -.728E+00 0.733E+00 -.167E+00 0.812E+00 0.855E-03 -.346E-03 -.225E-04
0.800E+01 -.428E+01 -.402E+01 -.761E+01 0.318E+01 0.439E+01 -.310E+00 0.110E+01 -.245E+00 0.189E-02 0.421E-03 -.132E-02
0.115E+02 -.119E+02 0.141E+02 -.103E+02 0.119E+02 -.134E+02 -.135E+01 0.588E-01 -.624E+00 0.800E-03 0.172E-02 0.377E-02
-.114E+02 -.145E+01 0.318E+01 0.106E+02 0.166E+01 -.220E+01 0.769E+00 -.178E+00 -.978E+00 -.112E-03 -.161E-02 -.150E-02
0.574E+01 0.355E+01 0.942E+01 -.599E+01 -.355E+01 -.941E+01 0.236E+00 -.586E-01 -.509E-01 -.428E-03 -.252E-02 -.752E-03
0.321E+01 0.438E+01 0.427E+01 -.267E+01 -.408E+01 -.445E+01 -.476E+00 -.310E+00 0.118E+00 0.471E-03 -.221E-02 -.112E-02
0.136E+02 -.868E+01 -.944E+01 -.124E+02 0.945E+01 0.930E+01 -.112E+01 -.844E+00 0.637E-01 0.208E-02 -.235E-02 -.263E-02
0.276E+01 -.491E+02 0.521E+02 -.523E+01 0.505E+02 -.546E+02 0.241E+01 -.143E+01 0.261E+01 -.196E-02 0.112E-02 0.194E-02
0.111E+02 0.101E+02 -.188E+01 -.110E+02 -.101E+02 0.302E+01 -.823E-01 -.174E+00 -.115E+01 0.210E-02 -.208E-02 -.578E-03
0.715E-01 0.597E+02 -.298E+02 -.120E+01 -.637E+02 0.299E+02 0.127E+01 0.403E+01 -.302E-01 0.901E-03 -.101E-02 0.155E-02
-.229E+01 0.324E+00 -.699E+00 0.202E+01 -.410E+00 0.131E+00 0.265E+00 -.141E-01 0.639E+00 -.853E-03 -.130E-02 -.252E-03
0.771E+01 0.984E+01 -.444E+01 -.639E+01 -.922E+01 0.325E+01 -.138E+01 -.698E+00 0.121E+01 0.824E-03 -.137E-02 -.184E-02
-.190E+02 0.116E+02 -.340E+02 0.215E+02 -.133E+02 0.371E+02 -.251E+01 0.159E+01 -.326E+01 -.130E-02 -.165E-02 -.143E-02
0.489E+02 -.956E+01 0.251E+02 -.528E+02 0.777E+01 -.263E+02 0.402E+01 0.188E+01 0.109E+01 0.242E-02 0.685E-03 -.146E-03
-.588E+01 0.792E+01 -.237E+01 0.455E+01 -.842E+01 0.189E+01 0.128E+01 0.466E+00 0.397E+00 0.233E-02 0.419E-04 -.184E-02
-.914E+01 0.152E+02 -.925E+01 0.880E+01 -.154E+02 0.890E+01 0.381E+00 0.234E+00 0.465E+00 0.590E-03 -.490E-03 0.326E-02
0.145E+02 0.123E+01 -.380E+01 -.141E+02 -.124E+01 0.407E+01 -.445E+00 -.170E-02 -.265E+00 0.142E-02 0.209E-02 0.273E-03
0.213E+01 0.538E+01 -.166E+01 -.200E+01 -.569E+01 0.183E+01 -.711E-01 0.293E+00 -.194E+00 0.248E-03 0.722E-03 0.668E-03
0.841E+01 -.546E+01 -.287E+01 -.820E+01 0.410E+01 0.271E+01 -.217E+00 0.140E+01 0.218E+00 0.352E-03 0.118E-02 0.771E-03
-.486E+01 0.256E+01 0.111E+02 0.468E+01 -.284E+01 -.106E+02 0.232E+00 0.411E+00 -.444E+00 0.734E-03 0.330E-02 -.569E-03
-.342E+00 0.338E+01 0.710E+01 -.714E+00 -.228E+01 -.689E+01 0.111E+01 -.108E+01 -.192E+00 0.110E-02 0.317E-02 0.212E-02
0.869E+01 0.689E+01 -.812E+01 -.737E+01 -.645E+01 0.734E+01 -.134E+01 -.379E+00 0.901E+00 0.404E-04 0.765E-03 0.231E-02
0.988E+01 0.144E+01 0.102E+01 -.906E+01 -.127E+01 -.133E+01 -.880E+00 -.188E+00 0.154E+00 0.159E-02 0.244E-02 -.231E-02
0.930E+00 0.693E+01 0.207E+01 0.110E+00 -.713E+01 -.187E+01 -.116E+01 0.195E+00 -.347E+00 -.534E-03 -.354E-03 -.391E-03
0.249E+01 -.139E+02 -.125E+01 -.250E+01 0.138E+02 0.144E+01 0.992E-01 0.168E+00 -.285E+00 0.147E-02 -.813E-03 -.114E-02
-.481E+01 -.969E+01 0.142E+01 0.491E+01 0.937E+01 -.334E+00 -.138E+00 0.340E+00 -.113E+01 -.936E-03 0.432E-03 -.252E-02
-.414E+01 -.119E+02 0.980E+01 0.495E+01 0.124E+02 -.934E+01 -.889E+00 -.282E+00 -.404E+00 -.152E-04 0.248E-02 0.322E-02
-.655E+02 0.160E+01 -.266E+02 0.686E+02 -.252E+01 0.276E+02 -.314E+01 0.984E+00 -.993E+00 -.199E-02 0.345E-03 -.929E-03
-.819E+01 -.110E+01 0.683E+01 0.816E+01 0.127E+01 -.696E+01 0.147E+00 -.166E+00 0.249E+00 0.929E-03 0.806E-03 -.129E-03
-.109E+02 0.711E-01 0.425E-01 0.110E+02 -.904E+00 0.214E-01 0.109E-01 0.810E+00 -.633E-01 0.120E-03 0.170E-02 -.368E-02
-.673E+01 -.671E+01 -.114E+02 0.792E+01 0.677E+01 0.108E+02 -.113E+01 -.175E+00 0.589E+00 -.226E-02 -.221E-02 -.249E-02
-.108E+02 -.581E+02 0.394E+02 0.831E+01 0.592E+02 -.419E+02 0.253E+01 -.958E+00 0.271E+01 -.509E-03 0.277E-02 0.324E-02
-.180E+01 0.174E+02 0.196E+00 0.173E+01 -.167E+02 0.163E+01 0.742E-01 -.788E+00 -.191E+01 -.120E-02 -.135E-02 -.108E-03
-.213E+02 0.507E+02 -.317E+02 0.195E+02 -.542E+02 0.316E+02 0.188E+01 0.359E+01 0.219E+00 -.108E-02 0.920E-03 0.415E-02
-.688E+01 0.345E+01 0.417E+01 0.686E+01 -.369E+01 -.377E+01 0.414E-01 0.133E+00 -.358E+00 0.156E-02 -.108E-02 0.254E-02
-.144E+02 0.208E+02 -.105E+01 0.155E+02 -.200E+02 0.434E-01 -.127E+01 -.955E+00 0.858E+00 -.175E-02 -.275E-03 -.499E-02
0.222E+01 0.745E+01 0.970E+01 -.185E+01 -.643E+01 -.932E+01 -.454E+00 -.118E+01 -.340E+00 0.179E-02 -.305E-02 0.820E-03
-.128E+02 -.135E+01 0.567E+01 0.120E+02 0.779E+00 -.574E+01 0.953E+00 0.548E+00 0.225E-02 0.813E-03 0.152E-03 -.161E-02
-.219E+02 -.766E+01 -.672E+01 0.206E+02 0.612E+01 0.641E+01 0.133E+01 0.148E+01 0.270E+00 -.719E-03 0.528E-03 -.219E-02
-.823E+01 0.133E+02 0.219E+01 0.811E+01 -.131E+02 -.167E+01 0.822E-01 -.708E-01 -.366E+00 0.201E-03 -.440E-03 0.452E-02
-.531E+01 0.314E+01 -.222E+01 0.532E+01 -.261E+01 0.269E+01 -.298E-01 -.492E+00 -.516E+00 -.540E-03 0.223E-02 -.743E-03
-.598E+01 0.106E+02 -.101E+02 0.645E+01 -.101E+02 0.981E+01 -.460E+00 -.620E+00 0.332E+00 -.994E-03 -.215E-02 0.160E-02
-.562E+02 -.365E+01 0.215E+02 0.604E+02 0.483E+01 -.223E+02 -.443E+01 -.127E+01 0.810E+00 -.465E-03 -.812E-03 0.105E-02
-.207E+02 -.432E+00 0.595E+01 0.204E+02 0.497E+00 -.556E+01 0.331E+00 0.267E-01 -.472E+00 -.169E-02 -.430E-03 -.194E-02
-.137E+02 -.733E+01 -.329E+00 0.129E+02 0.694E+01 -.334E+00 0.910E+00 0.433E+00 0.873E+00 -.185E-02 0.263E-02 0.288E-02
0.947E+00 0.306E+01 -.145E+01 0.166E+00 -.195E+01 0.197E+01 -.105E+01 -.104E+01 -.259E+00 -.769E-03 -.158E-02 0.146E-02
-.675E+01 -.787E+01 -.198E+01 0.718E+01 0.760E+01 0.213E+01 -.448E+00 0.255E+00 -.261E+00 -.124E-02 0.141E-02 -.218E-02
0.209E+02 -.970E+01 -.348E+02 -.225E+02 0.110E+02 0.382E+02 0.162E+01 -.135E+01 -.347E+01 0.108E-03 -.413E-03 0.530E-03
-.385E+01 -.136E+02 -.531E+01 0.391E+01 0.133E+02 0.467E+01 0.918E-01 0.368E+00 0.597E+00 -.224E-02 -.742E-03 -.311E-02
0.370E+01 0.740E+01 0.883E+01 -.260E+01 -.723E+01 -.803E+01 -.131E+01 -.123E-01 -.813E+00 -.170E-02 -.850E-03 -.601E-03
0.577E+01 -.566E+02 -.546E+02 -.759E+01 0.686E+02 0.683E+02 0.183E+01 -.120E+02 -.137E+02 0.139E-02 0.621E-02 0.308E-02
-.973E+01 0.248E+02 0.531E+02 0.170E+02 -.343E+02 -.683E+02 -.730E+01 0.953E+01 0.153E+02 -.545E-03 -.190E-02 -.609E-02
-.117E+02 -.461E+02 0.784E+02 0.149E+02 0.577E+02 -.930E+02 -.318E+01 -.117E+02 0.145E+02 -.163E-02 0.557E-02 0.370E-02
0.402E+02 0.354E+02 -.101E+03 -.414E+02 -.456E+02 0.118E+03 0.114E+01 0.103E+02 -.161E+02 0.121E-02 -.148E-02 -.741E-02
0.651E+02 -.141E+02 0.788E+02 -.792E+02 0.187E+02 -.953E+02 0.142E+02 -.456E+01 0.166E+02 -.168E-03 -.489E-02 -.320E-02
0.554E+02 0.282E+02 -.823E+02 -.685E+02 -.349E+02 0.978E+02 0.131E+02 0.666E+01 -.155E+02 -.152E-02 0.230E-02 -.686E-02
0.285E+00 -.794E+02 -.548E+02 0.905E+01 0.935E+02 0.675E+02 -.942E+01 -.140E+02 -.127E+02 0.601E-02 -.268E-02 -.417E-02
-.437E+02 -.598E+02 -.318E+02 0.594E+02 0.689E+02 0.425E+02 -.156E+02 -.916E+01 -.106E+02 0.286E-02 -.966E-03 0.102E-02
0.242E+02 -.213E+02 0.642E+02 -.291E+02 0.275E+02 -.743E+02 0.480E+01 -.593E+01 0.102E+02 0.195E-03 0.473E-02 0.185E-02
0.914E+01 0.963E+02 -.691E+02 -.873E+01 -.111E+03 0.859E+02 -.459E+00 0.147E+02 -.169E+02 0.726E-03 -.504E-03 0.669E-02
0.500E+02 0.257E+02 0.337E+02 -.598E+02 -.270E+02 -.439E+02 0.963E+01 0.124E+01 0.103E+02 0.253E-02 -.393E-02 0.366E-02
0.320E+02 -.215E+02 -.658E+02 -.413E+02 0.307E+02 0.799E+02 0.916E+01 -.911E+01 -.142E+02 0.538E-03 -.156E-02 0.549E-02
-.413E+02 -.236E+01 -.438E+02 0.532E+02 -.324E+01 0.590E+02 -.118E+02 0.556E+01 -.153E+02 0.432E-02 0.298E-02 0.390E-02
-.323E+02 -.367E+02 0.890E+02 0.438E+02 0.382E+02 -.105E+03 -.116E+02 -.155E+01 0.156E+02 -.277E-03 0.456E-02 0.542E-02
-.152E+01 -.265E+02 -.527E+02 0.363E+01 0.365E+02 0.658E+02 -.214E+01 -.998E+01 -.131E+02 -.208E-02 -.719E-03 -.972E-03
0.239E+02 0.702E+02 0.620E+02 -.216E+02 -.846E+02 -.802E+02 -.227E+01 0.145E+02 0.183E+02 -.286E-02 -.241E-02 -.528E-02
0.289E+01 -.399E+02 0.680E+02 -.270E+01 0.514E+02 -.821E+02 -.156E+00 -.115E+02 0.141E+02 -.377E-02 -.625E-02 0.146E-02
0.352E+02 0.209E+02 -.829E+02 -.368E+02 -.321E+02 0.976E+02 0.155E+01 0.110E+02 -.147E+02 0.228E-03 0.472E-03 -.493E-02
0.435E+02 -.526E+02 0.819E+02 -.562E+02 0.645E+02 -.988E+02 0.127E+02 -.119E+02 0.169E+02 -.328E-02 -.358E-02 -.359E-02
0.559E+02 0.247E+02 -.869E+02 -.702E+02 -.307E+02 0.106E+03 0.144E+02 0.600E+01 -.193E+02 -.164E-02 -.339E-02 -.239E-02
-.106E+03 0.270E+02 0.804E+02 0.122E+03 -.284E+02 -.998E+02 -.165E+02 0.152E+01 0.196E+02 0.529E-03 -.223E-02 -.494E-02
-.261E+02 -.461E+01 -.148E+02 0.263E+02 0.102E+02 0.202E+02 -.143E+00 -.579E+01 -.539E+01 0.562E-03 0.149E-02 0.333E-02
0.101E+02 0.482E+02 0.676E+02 -.905E+01 -.600E+02 -.833E+02 -.106E+01 0.118E+02 0.156E+02 -.322E-03 -.389E-03 0.524E-02
0.366E+02 -.830E+01 0.480E+02 -.529E+02 0.129E+02 -.589E+02 0.163E+02 -.468E+01 0.108E+02 -.121E-02 0.300E-02 -.391E-02
0.483E+02 0.217E+02 -.874E+02 -.531E+02 -.322E+02 0.103E+03 0.479E+01 0.106E+02 -.155E+02 0.115E-02 -.344E-03 0.455E-02
0.650E+02 -.138E+02 0.653E+02 -.779E+02 0.183E+02 -.798E+02 0.129E+02 -.447E+01 0.145E+02 0.222E-02 0.223E-02 0.882E-03
0.417E+02 0.438E+02 -.570E+02 -.524E+02 -.532E+02 0.688E+02 0.106E+02 0.942E+01 -.119E+02 -.206E-02 0.578E-04 0.168E-02
-.322E+02 -.155E+02 -.632E+02 0.460E+02 0.219E+02 0.785E+02 -.137E+02 -.643E+01 -.155E+02 -.198E-02 -.146E-02 0.356E-02
-.402E+02 0.256E+02 0.709E+02 0.528E+02 -.291E+02 -.866E+02 -.126E+02 0.346E+01 0.157E+02 -.127E-02 -.270E-03 0.644E-02
-.249E+02 -.473E+02 -.427E+02 0.302E+02 0.591E+02 0.585E+02 -.524E+01 -.116E+02 -.159E+02 0.229E-03 -.422E-02 0.179E-02
-.504E+00 0.572E+02 0.498E+02 0.664E+01 -.696E+02 -.654E+02 -.615E+01 0.124E+02 0.156E+02 0.227E-02 0.147E-02 -.604E-03
0.292E+02 -.152E+02 0.611E+02 -.405E+02 0.213E+02 -.747E+02 0.113E+02 -.604E+01 0.136E+02 0.312E-02 -.155E-02 0.236E-02
0.325E+02 0.198E+02 -.566E+02 -.371E+02 -.289E+02 0.696E+02 0.459E+01 0.909E+01 -.131E+02 0.421E-02 -.304E-02 -.154E-02
0.719E+02 -.317E+02 0.862E+02 -.866E+02 0.393E+02 -.105E+03 0.147E+02 -.762E+01 0.190E+02 0.131E-02 0.469E-02 0.329E-02
0.467E+02 0.332E+02 -.666E+02 -.576E+02 -.404E+02 0.808E+02 0.108E+02 0.721E+01 -.143E+02 0.424E-04 0.213E-03 0.178E-02
-.855E+02 0.620E+01 0.750E+02 0.999E+02 -.762E+01 -.914E+02 -.144E+02 0.140E+01 0.164E+02 -.156E-02 -.880E-03 -.440E-02
-.581E+02 -.224E+02 -.275E+02 0.683E+02 0.285E+02 0.376E+02 -.102E+02 -.621E+01 -.101E+02 -.255E-02 -.249E-02 -.297E-04
-.168E+02 0.607E+02 0.614E+02 0.257E+02 -.762E+02 -.790E+02 -.883E+01 0.155E+02 0.176E+02 0.734E-03 0.128E-02 -.996E-03
0.661E+02 -.148E+02 0.480E+02 -.847E+02 0.185E+02 -.572E+02 0.185E+02 -.355E+01 0.924E+01 0.316E-04 0.111E-02 -.278E-02
-.232E+02 0.580E+01 -.646E+02 0.306E+02 -.176E+02 0.804E+02 -.742E+01 0.119E+02 -.159E+02 0.206E-02 -.422E-03 0.172E-02
0.554E+02 -.542E+02 0.581E+02 -.699E+02 0.634E+02 -.733E+02 0.144E+02 -.927E+01 0.152E+02 -.297E-03 -.217E-03 -.201E-02
0.529E+02 0.422E+02 -.712E+02 -.648E+02 -.517E+02 0.858E+02 0.119E+02 0.946E+01 -.146E+02 0.377E-03 0.533E-03 0.189E-02
-.616E+02 0.656E+02 0.519E+02 0.736E+02 -.803E+02 -.641E+02 -.119E+02 0.147E+02 0.122E+02 0.207E-02 -.296E-02 0.267E-02
0.116E+02 -.617E+02 -.576E+02 -.120E+02 0.746E+02 0.740E+02 0.392E+00 -.129E+02 -.164E+02 0.435E-03 0.583E-02 0.542E-02
-.974E+01 0.393E+02 0.754E+02 0.115E+02 -.526E+02 -.923E+02 -.184E+01 0.133E+02 0.170E+02 -.274E-02 -.143E-02 -.847E-03
-.664E+01 -.430E+02 0.829E+02 0.108E+02 0.547E+02 -.983E+02 -.418E+01 -.117E+02 0.155E+02 0.192E-02 0.599E-03 0.244E-02
0.763E+01 0.478E+02 -.682E+02 -.939E+01 -.603E+02 0.843E+02 0.173E+01 0.126E+02 -.160E+02 0.178E-02 -.321E-02 -.300E-02
0.368E+02 -.327E+02 0.717E+02 -.488E+02 0.408E+02 -.858E+02 0.119E+02 -.807E+01 0.143E+02 0.699E-03 -.280E-02 0.716E-03
0.473E+02 0.121E+02 -.631E+02 -.601E+02 -.141E+02 0.787E+02 0.128E+02 0.194E+01 -.155E+02 0.876E-03 -.683E-03 -.426E-02
-.443E+02 -.578E+02 -.754E+02 0.582E+02 0.700E+02 0.898E+02 -.140E+02 -.122E+02 -.144E+02 0.266E-03 -.650E-02 -.182E-02
-.200E+02 0.286E+02 0.476E+02 0.323E+02 -.403E+02 -.594E+02 -.123E+02 0.117E+02 0.118E+02 0.580E-02 -.203E-02 -.358E-02
-.126E+02 -.601E+02 -.792E+02 0.182E+02 0.714E+02 0.951E+02 -.558E+01 -.114E+02 -.159E+02 0.191E-02 -.191E-02 -.563E-02
0.291E+02 -.361E+02 0.433E+02 -.321E+02 0.453E+02 -.557E+02 0.294E+01 -.902E+01 0.126E+02 0.550E-02 -.371E-02 -.370E-02
-.836E+01 0.990E+02 -.744E+02 0.979E+01 -.115E+03 0.909E+02 -.147E+01 0.155E+02 -.166E+02 0.148E-02 0.907E-04 0.391E-02
0.365E+02 0.448E+02 0.280E+02 -.467E+02 -.494E+02 -.393E+02 0.999E+01 0.465E+01 0.113E+02 0.132E-02 -.397E-02 0.125E-02
0.281E+02 -.272E+02 -.630E+02 -.335E+02 0.412E+02 0.747E+02 0.521E+01 -.140E+02 -.117E+02 0.200E-02 -.205E-02 0.121E-02
-.477E+02 -.148E+02 -.400E+02 0.624E+02 0.122E+02 0.563E+02 -.146E+02 0.249E+01 -.165E+02 0.451E-03 0.667E-03 0.395E-02
-.706E+01 -.404E+02 0.852E+02 0.165E+02 0.434E+02 -.987E+02 -.941E+01 -.305E+01 0.136E+02 -.808E-03 0.446E-03 0.579E-02
-.662E+01 -.272E+02 -.468E+02 0.846E+01 0.383E+02 0.603E+02 -.182E+01 -.111E+02 -.134E+02 -.345E-02 -.375E-02 -.208E-02
-.333E+02 0.267E+02 0.832E+02 0.432E+02 -.349E+02 -.996E+02 -.991E+01 0.820E+01 0.162E+02 0.397E-03 0.763E-03 -.137E-02
0.297E+02 -.478E+02 0.564E+02 -.365E+02 0.609E+02 -.724E+02 0.681E+01 -.131E+02 0.161E+02 -.925E-03 -.175E-02 -.210E-02
0.228E+02 0.428E+02 -.334E+02 -.258E+02 -.542E+02 0.462E+02 0.296E+01 0.112E+02 -.129E+02 0.142E-02 0.197E-02 0.107E-03
0.756E+02 -.263E+02 0.726E+02 -.907E+02 0.344E+02 -.882E+02 0.150E+02 -.813E+01 0.157E+02 0.971E-03 -.629E-03 0.386E-02
-.358E+02 -.556E+00 -.840E+02 0.486E+02 0.373E+01 0.101E+03 -.129E+02 -.312E+01 -.171E+02 0.184E-02 -.220E-02 0.370E-03
-.212E+02 0.279E+02 0.699E+02 0.348E+02 -.297E+02 -.903E+02 -.136E+02 0.179E+01 0.205E+02 0.327E-02 -.303E-02 -.285E-02
0.575E+02 -.504E+01 -.389E+02 -.684E+02 0.144E+02 0.468E+02 0.108E+02 -.944E+01 -.790E+01 0.196E-02 -.136E-02 0.611E-03
-.259E+02 0.529E+02 0.621E+02 0.308E+02 -.657E+02 -.783E+02 -.496E+01 0.128E+02 0.162E+02 0.378E-03 0.182E-03 0.337E-02
0.642E+01 -.387E+02 0.613E+02 -.530E+01 0.525E+02 -.761E+02 -.114E+01 -.138E+02 0.148E+02 0.254E-02 0.248E-02 -.279E-03
0.283E+02 0.407E+02 -.748E+02 -.354E+02 -.522E+02 0.908E+02 0.708E+01 0.116E+02 -.159E+02 -.601E-03 0.153E-02 0.231E-02
0.419E+02 -.106E+02 0.655E+02 -.551E+02 0.152E+02 -.813E+02 0.133E+02 -.461E+01 0.158E+02 0.545E-03 0.452E-02 0.393E-03
0.545E+02 0.452E+02 -.651E+02 -.676E+02 -.549E+02 0.794E+02 0.130E+02 0.979E+01 -.143E+02 0.870E-03 0.149E-02 0.997E-03
-.498E+02 -.253E+02 -.726E+02 0.626E+02 0.341E+02 0.873E+02 -.127E+02 -.877E+01 -.148E+02 0.677E-03 -.301E-02 0.254E-02
-.389E+02 0.468E+02 0.738E+02 0.532E+02 -.543E+02 -.908E+02 -.143E+02 0.742E+01 0.170E+02 0.534E-03 -.825E-03 0.202E-02
-.373E+02 -.207E+02 -.909E+02 0.467E+02 0.308E+02 0.109E+03 -.942E+01 -.101E+02 -.182E+02 -.159E-02 0.111E-02 0.162E-03
-.350E+01 0.442E+02 0.687E+02 0.436E+01 -.547E+02 -.832E+02 -.900E+00 0.105E+02 0.145E+02 0.129E-02 0.211E-02 0.246E-02
0.126E+02 -.330E+02 0.661E+02 -.133E+02 0.430E+02 -.798E+02 0.658E+00 -.100E+02 0.136E+02 0.401E-03 0.131E-02 0.432E-03
0.129E+02 0.415E+02 -.775E+02 -.181E+02 -.527E+02 0.955E+02 0.529E+01 0.112E+02 -.180E+02 0.135E-02 -.129E-02 -.121E-02
0.271E+02 -.540E+02 0.454E+02 -.386E+02 0.677E+02 -.563E+02 0.116E+02 -.138E+02 0.109E+02 -.317E-02 0.214E-02 0.323E-02
0.503E+02 0.274E+02 -.680E+02 -.651E+02 -.337E+02 0.840E+02 0.148E+02 0.629E+01 -.160E+02 0.212E-02 0.148E-02 0.434E-02
-.484E+02 -.122E+02 -.771E+02 0.638E+02 0.149E+02 0.952E+02 -.155E+02 -.272E+01 -.181E+02 0.279E-02 0.727E-02 -.283E-02
-.942E+01 0.355E+02 0.730E+02 0.220E+02 -.442E+02 -.888E+02 -.125E+02 0.871E+01 0.159E+02 0.344E-02 0.479E-02 -.451E-03
0.175E+02 -.434E+02 -.775E+02 -.187E+02 0.568E+02 0.950E+02 0.124E+01 -.134E+02 -.174E+02 0.274E-02 0.134E-02 -.340E-03
-.214E+02 0.371E+02 0.766E+02 0.252E+02 -.510E+02 -.941E+02 -.376E+01 0.138E+02 0.176E+02 -.254E-02 0.164E-03 -.235E-02
0.124E+02 -.529E+02 0.705E+02 -.144E+02 0.649E+02 -.878E+02 0.203E+01 -.119E+02 0.173E+02 0.142E-02 0.857E-03 -.179E-02
-.101E+02 0.924E+01 -.621E+02 0.123E+02 -.219E+02 0.807E+02 -.204E+01 0.126E+02 -.186E+02 -.175E-02 0.154E-02 -.495E-03
0.294E+02 -.446E+02 0.454E+02 -.407E+02 0.510E+02 -.573E+02 0.113E+02 -.637E+01 0.119E+02 -.515E-02 0.629E-03 -.386E-02
0.420E+02 0.113E+02 -.669E+02 -.539E+02 -.176E+02 0.813E+02 0.120E+02 0.630E+01 -.143E+02 0.133E-02 -.278E-03 -.716E-03
-.223E+02 -.331E+02 -.501E+02 0.351E+02 0.445E+02 0.616E+02 -.129E+02 -.114E+02 -.116E+02 0.559E-03 0.218E-02 0.212E-03
0.101E+01 0.443E+02 0.484E+02 0.903E+01 -.553E+02 -.594E+02 -.999E+01 0.110E+02 0.110E+02 0.531E-03 0.277E-02 0.318E-03
-.233E+02 -.491E+02 -.539E+02 0.249E+02 0.588E+02 0.672E+02 -.149E+01 -.965E+01 -.133E+02 -.104E-02 0.642E-02 0.563E-02
-.650E+02 0.352E+02 0.428E+02 0.745E+02 -.463E+02 -.565E+02 -.950E+01 0.111E+02 0.138E+02 0.251E-03 0.487E-02 -.608E-02
0.137E+01 -.488E+02 0.828E+02 -.453E+01 0.608E+02 -.988E+02 0.315E+01 -.122E+02 0.159E+02 0.411E-02 0.260E-02 0.148E-02
-.152E+02 0.534E+02 -.705E+02 0.123E+02 -.653E+02 0.861E+02 0.298E+01 0.121E+02 -.155E+02 -.389E-02 0.189E-02 -.379E-02
0.334E+02 -.297E+02 0.668E+02 -.456E+02 0.369E+02 -.807E+02 0.122E+02 -.729E+01 0.140E+02 0.250E-02 0.375E-02 -.409E-02
0.271E+02 0.421E+02 -.484E+02 -.387E+02 -.520E+02 0.610E+02 0.115E+02 0.992E+01 -.127E+02 -.683E-03 0.114E-02 -.308E-02
-.102E+03 -.513E+02 -.690E+02 0.118E+03 0.635E+02 0.824E+02 -.160E+02 -.123E+02 -.134E+02 -.555E-02 -.509E-03 0.111E-02
-.462E+02 0.207E+02 0.560E+02 0.593E+02 -.283E+02 -.704E+02 -.131E+02 0.772E+01 0.145E+02 -.172E-02 -.179E-02 -.411E-02
-.122E+02 -.520E+02 -.770E+02 0.133E+02 0.633E+02 0.917E+02 -.112E+01 -.113E+02 -.145E+02 -.412E-02 -.334E-02 -.416E-02
-.894E+01 -.305E+02 0.473E+02 0.847E+01 0.415E+02 -.614E+02 0.492E+00 -.109E+02 0.143E+02 -.157E-02 -.167E-02 -.184E-02
-.248E+02 0.858E+02 -.639E+02 0.284E+02 -.992E+02 0.787E+02 -.364E+01 0.133E+02 -.149E+02 -.106E-02 -.519E-03 0.864E-02
0.287E+02 0.163E+02 0.407E+02 -.402E+02 -.159E+02 -.537E+02 0.115E+02 -.411E+00 0.129E+02 -.538E-06 0.265E-03 0.357E-02
0.158E+02 -.888E+01 -.860E+02 -.251E+02 0.173E+02 0.102E+03 0.927E+01 -.842E+01 -.155E+02 -.805E-03 0.950E-03 0.228E-02
-.662E+02 -.356E+02 -.610E+02 0.799E+02 0.370E+02 0.793E+02 -.137E+02 -.136E+01 -.184E+02 0.843E-03 0.206E-02 0.376E-02
-.375E+02 -.323E+02 0.104E+03 0.498E+02 0.330E+02 -.121E+03 -.122E+02 -.666E+00 0.171E+02 -.155E-02 0.241E-02 0.596E-02
-.311E+02 -.316E+02 -.544E+02 0.365E+02 0.424E+02 0.696E+02 -.551E+01 -.108E+02 -.152E+02 0.220E-02 0.245E-02 -.219E-03
0.828E+01 0.547E+02 0.750E+02 -.153E+02 -.675E+02 -.902E+02 0.699E+01 0.129E+02 0.151E+02 0.214E-02 0.481E-03 -.625E-02
0.499E+00 -.289E+02 0.614E+02 -.246E+01 0.389E+02 -.746E+02 0.197E+01 -.994E+01 0.132E+02 0.114E-02 -.562E-02 0.396E-03
-.389E+02 0.368E+02 -.509E+02 0.442E+02 -.486E+02 0.638E+02 -.529E+01 0.118E+02 -.129E+02 -.129E-02 0.348E-03 -.245E-02
0.356E+02 -.399E+01 0.836E+02 -.485E+02 0.498E+01 -.100E+03 0.129E+02 -.951E+00 0.165E+02 -.199E-04 -.330E-02 0.131E-03
0.356E+02 0.310E+00 -.612E+02 -.493E+02 -.538E+00 0.783E+02 0.137E+02 0.226E+00 -.170E+02 0.185E-02 -.438E-02 -.511E-03
-.649E+02 0.107E+02 -.833E+02 0.806E+02 -.932E+01 0.100E+03 -.158E+02 -.144E+01 -.169E+02 -.217E-02 0.207E-02 -.343E-02
-.478E+02 0.353E+02 0.658E+02 0.618E+02 -.425E+02 -.811E+02 -.141E+02 0.724E+01 0.153E+02 0.110E-02 0.128E-03 -.529E-02
0.158E+02 -.296E+02 -.733E+02 -.227E+02 0.430E+02 0.890E+02 0.687E+01 -.135E+02 -.156E+02 -.218E-02 -.245E-03 -.967E-03
-.250E+02 0.492E+02 0.612E+02 0.273E+02 -.594E+02 -.766E+02 -.228E+01 0.103E+02 0.154E+02 -.188E-02 -.150E-02 0.417E-02
-.201E+02 -.404E+02 0.702E+02 0.224E+02 0.545E+02 -.865E+02 -.231E+01 -.141E+02 0.162E+02 -.182E-02 0.300E-02 -.222E-02
0.322E+02 0.332E+02 -.965E+02 -.430E+02 -.433E+02 0.115E+03 0.108E+02 0.101E+02 -.181E+02 0.143E-02 -.403E-02 0.202E-02
0.135E+02 -.481E+02 0.372E+02 -.226E+02 0.628E+02 -.466E+02 0.930E+01 -.147E+02 0.925E+01 -.582E-03 -.191E-02 -.839E-03
0.254E+02 0.373E+02 -.670E+02 -.378E+02 -.453E+02 0.805E+02 0.124E+02 0.801E+01 -.136E+02 -.130E-02 -.180E-03 0.127E-02
-.539E+02 -.940E+01 -.630E+02 0.663E+02 0.150E+02 0.778E+02 -.124E+02 -.560E+01 -.149E+02 0.145E-02 -.850E-03 0.531E-02
-.486E+02 0.366E+02 0.576E+02 0.605E+02 -.424E+02 -.714E+02 -.119E+02 0.576E+01 0.137E+02 0.170E-02 -.977E-03 0.395E-02
-.582E+02 -.349E+02 -.402E+02 0.675E+02 0.460E+02 0.539E+02 -.927E+01 -.109E+02 -.138E+02 0.271E-02 -.482E-03 0.815E-03
-.183E+02 0.283E+02 0.545E+02 0.173E+02 -.373E+02 -.656E+02 0.110E+01 0.899E+01 0.111E+02 0.789E-03 -.480E-02 0.212E-02
0.506E+02 -.199E+02 0.623E+02 -.699E+02 0.241E+02 -.771E+02 0.193E+02 -.426E+01 0.147E+02 0.247E-02 -.104E-02 -.239E-03
0.471E+02 0.902E+01 -.628E+02 -.653E+02 -.122E+02 0.772E+02 0.183E+02 0.310E+01 -.144E+02 -.251E-02 -.392E-02 -.604E-03
0.178E+02 -.413E+02 0.382E+02 -.256E+02 0.521E+02 -.460E+02 0.791E+01 -.108E+02 0.770E+01 0.761E-03 -.227E-03 0.335E-03
0.807E+01 0.464E+02 -.291E+02 -.157E+02 -.601E+02 0.346E+02 0.752E+01 0.138E+02 -.559E+01 -.534E-02 0.118E-02 0.427E-02
-.647E+02 0.401E+01 -.786E+02 0.783E+02 -.629E+01 0.968E+02 -.136E+02 0.231E+01 -.181E+02 -.331E-02 0.237E-02 -.314E-02
-.483E+02 0.127E+02 0.797E+02 0.624E+02 -.165E+02 -.965E+02 -.141E+02 0.377E+01 0.169E+02 -.173E-02 0.227E-02 -.165E-02
0.301E+01 -.521E+02 -.824E+02 -.686E+01 0.663E+02 0.998E+02 0.385E+01 -.143E+02 -.173E+02 -.713E-03 0.115E-02 -.219E-02
-.445E+02 0.587E+02 0.665E+02 0.540E+02 -.749E+02 -.839E+02 -.945E+01 0.160E+02 0.174E+02 -.209E-02 -.348E-02 -.161E-02
-.103E+02 -.608E+02 0.670E+02 0.100E+02 0.735E+02 -.849E+02 0.295E+00 -.127E+02 0.179E+02 -.516E-02 -.109E-03 -.416E-02
-.811E+00 0.174E+02 -.695E+02 -.149E+01 -.305E+02 0.876E+02 0.234E+01 0.131E+02 -.182E+02 -.367E-04 -.204E-02 0.350E-03
0.211E+02 -.102E+03 0.387E+02 -.295E+02 0.123E+03 -.453E+02 0.837E+01 -.210E+02 0.667E+01 -.451E-02 0.587E-03 -.232E-02
0.293E+02 0.202E+02 -.454E+02 -.387E+02 -.266E+02 0.553E+02 0.942E+01 0.633E+01 -.986E+01 -.213E-02 -.720E-03 -.266E-02
-.901E+02 0.563E+02 0.567E+02 0.107E+03 -.696E+02 -.697E+02 -.167E+02 0.134E+02 0.131E+02 -.715E-03 -.573E-03 0.591E-03
-.351E+01 -.168E+01 0.735E+01 0.165E+01 0.433E+01 -.606E+01 0.182E+01 -.264E+01 -.123E+01 -.711E-03 -.283E-03 -.144E-02
-.268E+00 -.797E+01 0.134E+02 0.341E+01 0.994E+01 -.123E+02 -.319E+01 -.197E+01 -.113E+01 0.884E-03 0.150E-02 0.384E-02
0.120E+02 0.646E+01 -.215E+02 -.141E+02 -.895E+01 0.200E+02 0.204E+01 0.246E+01 0.145E+01 -.593E-03 0.154E-02 -.326E-02
0.370E+01 0.265E+01 -.153E+02 -.544E+01 -.574E+01 0.142E+02 0.167E+01 0.310E+01 0.105E+01 -.931E-04 0.630E-03 -.479E-02
0.326E+01 0.636E+01 -.144E+02 -.398E+01 -.101E+02 0.139E+02 0.669E+00 0.366E+01 0.487E+00 -.369E-03 -.252E-03 0.775E-04
0.343E+01 -.107E+01 0.171E+02 -.282E+00 0.280E+01 -.161E+02 -.320E+01 -.174E+01 -.101E+01 -.370E-04 0.766E-03 0.280E-02
0.382E+01 -.157E+01 -.870E+01 -.243E+01 0.405E+01 0.759E+01 -.140E+01 -.248E+01 0.107E+01 0.214E-02 -.141E-02 -.299E-02
-.622E+01 -.124E+02 0.142E+02 0.877E+01 0.145E+02 -.130E+02 -.250E+01 -.205E+01 -.118E+01 -.193E-02 0.180E-02 0.210E-02
-.107E+02 -.379E+01 -.164E+02 0.978E+01 0.155E+01 0.156E+02 0.121E+01 0.235E+01 0.106E+01 -.577E-03 0.258E-03 -.478E-03
0.258E+01 0.389E+02 -.454E+01 -.274E+01 -.440E+02 0.599E+01 0.162E+00 0.514E+01 -.148E+01 -.157E-03 -.681E-03 -.455E-03
0.458E+02 -.803E+00 -.351E+01 -.509E+02 0.526E+00 0.460E+01 0.513E+01 0.239E+00 -.118E+01 -.111E-03 0.310E-03 0.908E-03
0.775E+00 -.435E+02 -.267E+01 -.226E+00 0.487E+02 0.190E+01 -.603E+00 -.522E+01 0.854E+00 -.916E-04 0.663E-03 -.601E-03
0.318E+01 -.412E+02 0.406E+01 -.324E+01 0.462E+02 -.548E+01 0.742E-01 -.506E+01 0.151E+01 0.467E-03 0.985E-04 -.869E-03
0.151E+02 -.367E+02 0.120E+02 -.160E+02 0.414E+02 -.142E+02 0.102E+01 -.472E+01 0.226E+01 0.306E-03 -.302E-03 0.399E-03
0.456E+02 -.269E+01 -.353E+01 -.506E+02 0.257E+01 0.494E+01 0.503E+01 0.511E-01 -.152E+01 0.335E-04 -.236E-04 0.568E-03
-.108E+01 0.418E+02 0.609E+01 0.107E+01 -.470E+02 -.737E+01 -.445E-01 0.520E+01 0.134E+01 0.192E-03 -.620E-03 -.585E-03
0.451E+02 0.104E+01 0.225E+00 -.503E+02 -.153E+01 0.566E+00 0.525E+01 0.509E+00 -.859E+00 -.452E-03 0.233E-03 0.212E-03
0.922E+01 -.361E+02 0.446E+01 -.969E+01 0.411E+02 -.630E+01 0.474E+00 -.508E+01 0.187E+01 -.122E-03 -.293E-03 0.233E-03
-.181E+02 -.432E+01 0.371E+02 0.211E+02 0.436E+01 -.416E+02 -.300E+01 -.940E-01 0.449E+01 0.461E-03 -.139E-04 -.108E-02
-.472E+01 0.122E+02 0.359E+02 0.523E+01 -.150E+02 -.403E+02 -.429E+00 0.295E+01 0.448E+01 0.598E-03 -.355E-03 -.932E-04
-.109E+02 0.103E+02 -.393E+02 0.136E+02 -.113E+02 0.439E+02 -.278E+01 0.955E+00 -.452E+01 0.196E-03 0.205E-03 -.928E-04
-.156E+02 0.124E+01 -.371E+02 0.187E+02 -.126E+01 0.415E+02 -.311E+01 -.613E-01 -.439E+01 0.840E-03 0.210E-03 -.190E-03
-.175E+02 -.961E+01 -.341E+02 0.208E+02 0.110E+02 0.382E+02 -.328E+01 -.141E+01 -.407E+01 -.276E-06 0.127E-04 0.255E-03
-.213E+01 0.151E+02 0.360E+02 0.224E+01 -.180E+02 -.405E+02 -.593E-01 0.290E+01 0.453E+01 0.113E-03 -.497E-03 -.513E-03
0.169E+02 -.558E+01 -.353E+02 -.200E+02 0.572E+01 0.400E+02 0.309E+01 -.627E-01 -.454E+01 -.120E-03 0.115E-03 0.798E-04
-.792E+01 0.111E+02 0.390E+02 0.896E+01 -.140E+02 -.434E+02 -.959E+00 0.293E+01 0.448E+01 -.512E-03 -.367E-04 -.191E-03
-.176E+02 -.311E+01 -.372E+02 0.205E+02 0.372E+01 0.413E+02 -.308E+01 -.672E+00 -.429E+01 -.111E-03 -.252E-03 0.252E-03
-----------------------------------------------------------------------------------------------
-.799E+01 0.169E+02 -.277E+01 0.771E-12 -.512E-12 -.810E-12 0.791E+01 -.168E+02 0.283E+01 0.152E-01 -.981E-02 -.325E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44165 1.30569 0.05034 -0.090192 0.158292 0.126794
4.07279 1.03093 5.48280 -0.044151 0.052303 -0.093023
1.11716 3.84214 1.84055 0.008654 0.037944 0.100544
3.59981 3.50572 3.64870 -0.043780 -0.030714 -0.070575
1.62454 1.29046 7.35778 0.107286 -0.131673 -0.102966
3.90564 0.82996 12.93813 0.029497 -0.099475 0.029693
0.96419 3.89176 9.08319 -0.062891 -0.069404 -0.016050
3.37901 3.49238 11.00192 0.102297 -0.004033 0.107735
1.59950 6.33883 -0.01179 -0.033893 -0.041341 0.129354
4.05245 6.06909 5.37088 -0.011625 -0.034196 -0.102718
0.97709 8.74521 1.88588 -0.154818 -0.178236 -0.029594
3.44435 8.47709 3.60181 -0.182608 -0.041497 -0.007588
1.35340 6.47629 7.23618 0.003215 0.007253 -0.139843
4.00599 5.86490 12.84420 -0.058551 0.116413 0.168587
0.88285 8.79576 9.24581 -0.043971 -0.040259 0.105200
3.42992 8.30345 11.00347 0.068118 -0.102832 -0.083143
1.36318 11.23265 0.09298 0.042806 -0.039835 -0.084898
4.07189 10.89719 5.48594 0.055160 0.136323 0.050197
0.77686 13.65506 1.97251 -0.002880 0.045427 0.121455
3.40856 13.28370 3.62449 -0.020433 0.025094 0.172844
1.43224 11.31194 7.42931 0.021492 0.068877 -0.201235
4.02422 10.75799 12.84961 -0.092259 0.024629 -0.040829
1.15559 13.70535 9.35333 0.043605 -0.053721 -0.137771
3.69653 13.13089 11.02146 0.076787 0.005126 0.117683
6.40090 1.40240 0.05243 -0.097022 0.061350 0.049479
8.86391 1.06155 5.53767 -0.031130 0.029640 -0.000893
6.01101 3.94998 1.79325 -0.013433 -0.066218 -0.047122
8.44093 3.47915 3.66787 0.059916 -0.017548 -0.066200
6.47873 1.47358 7.38882 0.042653 -0.068502 -0.076105
8.75324 0.86303 12.87704 -0.065080 -0.001515 0.159806
5.85481 4.05468 9.10043 0.087059 -0.120711 -0.016689
8.25634 3.56076 11.01781 0.137326 0.014066 0.074538
6.42103 6.40655 14.62291 -0.006919 -0.102333 0.070643
9.00219 5.89310 5.52321 -0.049448 -0.075452 0.014746
5.84648 8.78052 1.77834 -0.057874 -0.048734 -0.111651
8.43098 8.31424 3.69198 0.128408 0.087462 -0.098611
6.44895 6.45957 7.16807 -0.039832 -0.032907 -0.081676
8.92658 5.89562 12.89223 0.035956 0.037556 0.116453
5.90809 8.77802 9.16593 -0.069124 -0.011409 -0.001520
8.33242 8.25521 10.99735 0.055661 -0.015914 -0.022113
6.46699 11.21678 0.03526 -0.013199 0.034781 0.049711
8.88891 10.80382 5.55678 0.060990 0.131775 0.031367
5.82302 13.70210 1.87933 0.060240 0.024153 0.015282
8.16419 13.32114 3.82984 -0.028844 0.061673 0.122642
6.49106 11.21782 7.37917 -0.059326 -0.015758 -0.163370
8.83205 10.69041 12.83267 -0.120820 -0.001700 -0.142738
6.06025 13.69829 9.17129 0.095251 0.024431 -0.099890
8.48999 13.14472 11.03826 -0.038812 0.022242 -0.042601
11.18696 1.37492 -0.02355 -0.078764 0.147156 0.053973
13.64161 0.89567 5.49133 -0.016200 0.065340 -0.071883
10.89505 3.85477 1.81118 0.113151 0.005712 0.112828
13.35431 3.37950 3.65028 0.153377 -0.021005 -0.003324
11.33043 1.53649 7.35513 0.057124 -0.116589 -0.035215
13.66226 0.92220 12.96701 0.038693 0.076127 0.142662
10.78029 4.02791 9.18940 0.007724 -0.035927 -0.089998
13.23542 3.55886 11.01146 0.078727 0.076151 0.057425
11.39846 6.34717 0.02125 0.025534 -0.103221 0.047133
13.71904 5.87246 5.47929 -0.135980 -0.103289 -0.152102
10.81713 8.83911 1.85292 -0.082937 -0.164054 0.038745
13.22204 8.33855 3.68924 0.136432 -0.023628 -0.074285
11.38349 6.43154 7.37208 -0.009073 -0.056112 -0.039598
13.85526 5.95896 12.88359 -0.038733 0.095337 0.164249
10.78129 8.84121 9.20234 -0.012085 0.041703 -0.046802
13.17436 8.46934 11.14943 0.006529 -0.076500 0.038770
11.09654 11.30396 -0.00064 -0.225416 -0.087683 0.051943
13.74348 10.77406 5.58178 -0.021267 0.090304 -0.083393
10.46634 13.64410 1.80538 0.048436 0.048703 0.212851
12.92341 13.23205 3.74270 0.062369 0.074034 0.260644
11.32025 11.24906 7.38683 -0.016520 -0.013750 -0.112630
13.72118 10.90510 12.89941 -0.006440 -0.040498 -0.113481
10.94084 13.73423 9.16275 0.154535 0.075418 -0.054500
13.43362 13.28413 11.07855 -0.210015 0.155719 -0.014353
1.06816 0.38882 1.33553 0.009038 0.040344 -0.032280
4.01549 2.03520 4.20681 0.001044 -0.026341 0.069565
1.35854 2.83127 0.59108 0.060852 -0.098702 -0.101468
3.78967 4.52578 4.90293 -0.039198 0.084372 0.125443
4.47500 3.84294 2.31626 0.061669 0.055247 0.055118
2.05638 3.50427 3.13355 0.004948 0.010146 -0.005466
3.11362 1.50161 6.70341 -0.077534 0.026098 0.049416
1.77650 0.31254 8.67386 -0.010462 -0.028128 0.086364
1.17813 2.71897 7.97370 -0.111290 0.226875 0.106996
3.70751 4.34619 12.35593 -0.044289 -0.107529 -0.084033
4.42567 3.75589 9.78228 -0.152341 0.007052 0.007199
1.94115 3.91147 10.37590 -0.153627 0.041195 -0.080853
2.92984 0.92880 -0.47504 0.117187 -0.045629 -0.034580
0.47532 1.15308 13.46176 -0.070315 -0.040470 -0.028939
1.40890 5.31217 1.22990 -0.033212 0.015187 0.063747
3.81688 6.95120 4.01165 0.023460 0.011382 0.044634
1.29302 7.80351 0.60591 0.030586 0.025653 0.006714
3.71215 9.39842 4.93262 -0.071114 -0.104746 -0.004909
4.27592 8.94058 2.27128 0.047998 0.014949 -0.020642
1.86745 8.47262 3.21431 0.159303 0.031518 0.061197
0.55347 6.12809 5.84762 0.167363 0.056943 0.115774
1.15732 5.27903 8.30263 -0.025559 -0.172566 0.067411
3.74784 6.80530 11.54638 0.016027 0.061498 -0.077105
0.71466 7.77965 7.99354 0.036899 -0.091265 -0.037233
3.60299 9.27167 12.30860 -0.031798 0.078347 0.063981
4.37670 8.65262 9.71069 0.014513 0.022635 0.035165
1.91744 8.32042 10.41392 -0.086128 0.021299 -0.068350
3.12419 6.26263 14.15821 0.086033 -0.010959 -0.163014
0.65773 6.06443 13.41899 -0.016525 -0.036044 -0.022384
1.29235 10.24465 1.37878 0.005129 0.106159 -0.057691
3.88492 11.82291 4.14615 -0.013271 0.039778 -0.042875
0.76077 12.62920 0.71552 0.005798 0.041702 -0.048557
3.61897 14.30081 4.89424 0.069509 0.042239 -0.096751
4.24741 13.66484 2.29011 0.019268 -0.046861 -0.076409
1.84659 13.28924 3.15727 -0.027102 -0.020223 -0.068409
0.55232 11.00377 6.08003 0.035568 -0.020491 0.067642
1.39761 10.17994 8.58797 0.039872 -0.090206 0.062748
4.08411 11.61499 11.44086 0.048366 0.011300 -0.029937
0.83175 12.64230 8.17179 -0.003157 0.073696 0.048439
3.97055 14.00864 12.37524 -0.011617 0.031936 -0.061888
4.53118 13.64743 9.72147 -0.048220 -0.020036 0.045778
2.13852 13.18610 10.54572 -0.028721 -0.041866 -0.024636
0.48154 10.69824 13.55023 0.054986 0.036515 0.018488
6.10396 0.48405 1.35744 -0.016674 -0.044931 -0.048555
8.69567 1.95765 4.18503 -0.037117 -0.016771 0.042654
6.30337 2.94051 0.55328 -0.049038 0.061042 0.096453
8.67896 4.39663 4.98844 -0.030616 0.083497 0.075781
9.38624 3.85857 2.40460 -0.131295 -0.009292 0.130665
6.92387 3.66651 3.11096 0.020847 -0.047233 0.064357
7.99145 1.56066 6.81571 -0.028748 0.011112 -0.030389
5.55940 0.96338 6.13944 0.022344 0.026204 0.009208
6.40618 0.48109 8.68138 -0.052458 -0.052179 -0.009641
6.10212 2.94110 7.93714 -0.023084 0.198196 0.183164
8.63282 4.37542 12.38961 -0.040541 -0.090710 -0.044264
9.33424 3.69594 9.80330 -0.125787 -0.011338 0.007510
6.90347 4.14599 10.32793 -0.181840 0.016644 0.024626
7.89669 1.07847 -0.46861 0.151869 -0.069568 -0.148802
5.39340 1.19773 13.50513 0.010809 0.009867 0.011283
6.26498 5.43547 1.19726 0.016282 0.014069 -0.010427
8.96384 6.86805 4.23680 -0.010886 0.071294 -0.081059
5.96769 7.88021 0.40564 -0.019989 0.084514 0.114756
8.59223 9.33029 4.96460 -0.022512 -0.125897 -0.083030
9.27183 8.78348 2.36934 -0.049653 -0.068506 0.041370
8.01823 6.25794 6.78002 -0.054079 0.058802 0.009383
5.64352 6.23508 5.76966 0.008929 -0.012864 0.052294
5.88333 5.47171 8.32020 0.003908 -0.035572 0.055925
8.74536 6.78625 11.54174 -0.007146 0.040263 -0.060697
6.19824 7.94171 7.79429 -0.016402 -0.013468 -0.042957
8.41254 9.21404 12.30939 0.042336 0.092390 0.059762
9.24849 8.65878 9.71216 0.027166 -0.005118 0.014050
6.81324 8.28090 10.42094 -0.029644 0.040513 -0.058377
7.96479 6.37166 14.12104 0.105625 0.010662 -0.087016
5.55515 5.95503 13.32573 -0.034533 -0.019713 0.014434
6.39388 10.25572 1.34817 0.005300 0.021434 -0.046922
8.54782 11.83044 4.34125 -0.037168 0.048994 -0.027663
6.11552 12.70266 0.62357 0.002515 -0.070755 -0.125835
8.38478 14.28869 5.12401 0.053088 -0.024182 -0.069403
9.04649 13.80480 2.56281 0.067056 -0.035649 -0.007398
6.63234 13.35500 3.25998 -0.008496 0.013971 -0.084640
8.04132 11.07779 6.92518 -0.013793 -0.054898 -0.052226
5.62380 10.84065 6.03995 0.025996 0.018625 0.037147
6.16925 10.32083 8.70342 -0.007569 -0.025926 0.042690
8.75397 11.61499 11.49087 0.024789 -0.038040 0.014005
6.21339 12.74974 7.86082 0.006632 0.006251 -0.027069
8.67175 14.02517 12.39196 0.104543 -0.008086 -0.030267
9.45831 13.60185 9.81000 -0.047860 -0.009391 0.047387
6.97965 13.27826 10.43977 0.099765 -0.013539 0.036795
7.93683 11.22689 14.08076 -0.064402 -0.036289 -0.046775
5.50067 10.71552 13.54934 0.044668 -0.066576 0.025738
10.86629 0.36682 1.20439 0.044595 0.041033 -0.009852
13.72792 1.90583 4.20700 -0.014752 -0.017896 0.064409
10.96532 2.88867 0.51002 -0.002797 -0.165227 -0.064590
13.46500 4.35598 4.94974 0.066703 0.200122 0.132717
14.32082 3.78802 2.40402 0.045237 -0.012435 -0.006677
11.85175 3.37956 3.03766 -0.145778 0.039825 -0.048793
12.85018 1.52257 6.77841 -0.032169 -0.061816 0.060154
10.39275 1.11130 6.08789 -0.019468 0.071093 0.054691
11.16404 0.53234 8.63606 0.003717 -0.025767 0.079775
11.04511 3.02870 7.92648 0.026603 0.154417 0.196099
13.63626 4.44980 12.31653 -0.036212 -0.070776 -0.057117
14.21116 3.73774 9.72313 -0.013353 0.032149 -0.066759
11.77214 3.99052 10.46207 -0.042521 0.013101 0.093818
12.74712 1.18086 -0.43561 0.045553 0.013879 -0.021659
10.30467 1.14486 13.34066 0.014292 0.022269 -0.002952
11.27390 5.33617 1.28650 -0.041427 -0.017131 0.012191
13.30725 6.81410 4.22611 -0.001771 0.049788 -0.032684
11.06159 7.81149 0.62034 0.008766 0.060760 0.016182
13.60949 9.28982 4.94797 -0.019432 -0.066825 0.032641
14.16173 8.57329 2.37484 0.011778 0.035239 0.004577
11.70479 8.58226 3.18672 -0.069024 -0.006077 0.003476
12.91256 6.18690 6.87237 -0.041974 -0.008319 0.056985
10.51252 5.99287 6.08155 -0.017579 0.023799 -0.024132
10.91861 5.54583 8.64338 -0.029244 -0.080215 0.007810
13.57369 6.97104 11.64205 0.031679 0.093477 -0.090379
11.13995 7.96157 7.87049 0.000848 -0.014324 -0.063254
13.17565 9.42978 12.46513 0.006861 0.053788 -0.023502
14.17327 8.98783 9.98128 0.139668 0.047837 -0.080086
11.68741 8.46104 10.49519 0.022998 -0.016076 -0.055372
12.91615 6.28940 14.17079 0.019070 -0.020660 -0.074636
10.43632 5.98372 13.48618 -0.019110 0.008692 -0.018821
11.17130 10.29816 1.27451 0.002798 0.176005 -0.117548
13.31194 11.79847 4.39749 0.059374 0.001335 -0.064125
10.28779 12.62464 0.55814 0.094717 -0.140982 -0.128053
12.80924 14.30876 4.95901 0.042128 -0.093533 -0.081660
14.04672 13.69242 2.66954 0.113200 -0.010142 -0.118972
11.53524 13.10550 2.91671 -0.151164 0.045382 -0.160854
12.85281 10.95834 6.93245 -0.025567 0.030071 0.035721
10.43614 10.93513 6.05016 -0.032871 -0.010981 0.013114
10.96253 10.38445 8.71693 -0.009880 -0.125065 0.041764
13.81918 11.76098 11.47749 0.023261 -0.106166 0.092480
11.12309 12.79697 7.84875 0.022012 0.001638 -0.008794
13.46850 14.08842 12.50173 0.036013 -0.030488 -0.050017
14.45776 14.02592 10.05814 -0.020855 -0.019025 0.061532
11.97282 13.35898 10.36639 0.081483 -0.045825 0.098691
10.33751 10.65695 13.42635 0.177536 0.053585 0.138693
0.61751 0.45898 6.03296 -0.035159 0.009012 0.063992
3.19035 1.73979 11.50420 -0.053997 0.004022 -0.049657
3.12428 6.75979 6.82125 -0.048202 -0.029880 -0.000731
3.14300 11.67122 6.88636 -0.065181 0.008496 -0.069519
3.00471 11.63935 14.12960 -0.054577 -0.039708 -0.072230
7.97828 1.81652 11.49904 -0.049784 -0.007599 -0.034323
6.70943 7.97680 3.18733 -0.008723 0.002853 -0.046430
13.01072 1.80561 11.49150 0.049227 0.002271 -0.015976
12.74630 11.81197 14.17566 0.249230 0.118914 0.230483
0.58594 14.12742 6.34294 0.000094 0.020182 -0.030052
2.11316 1.69039 11.76299 0.046777 -0.037578 -0.092149
3.24731 7.84273 6.63542 -0.053859 -0.010854 0.084833
3.11732 12.72970 6.55994 0.010131 -0.067355 0.086509
2.77188 12.60611 13.64827 0.054382 0.008548 0.060868
6.91898 1.80835 11.82868 0.069299 -0.066806 -0.117423
6.72699 6.90960 2.90127 -0.048974 0.064888 0.054422
11.92604 1.69821 11.68240 0.039306 0.027614 -0.068544
12.62872 12.83655 13.78829 0.004822 -0.100293 0.029505
1.23162 0.48769 5.12168 0.013791 -0.048394 -0.030566
3.28963 1.12403 10.59462 0.075663 0.076117 0.052259
3.69783 6.55796 7.73974 -0.013556 -0.075456 -0.013636
3.78353 11.67092 7.77977 -0.040216 -0.088549 0.055693
3.67565 11.91120 0.22992 -0.004691 -0.019668 0.033573
8.00132 1.21542 10.57602 0.045600 0.036470 0.026905
6.08525 8.01234 4.08574 -0.009947 0.079917 0.095093
13.20892 1.20447 10.59075 0.079112 0.088133 0.040204
13.38440 11.93246 0.34458 -0.186248 -0.063025 -0.163772
-----------------------------------------------------------------------------------
total drift: -0.059703 0.062145 0.057819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.8427354884 eV
energy without entropy= -1774.0811016021 energy(sigma->0) = -1773.92219086
d Force = 0.6362467E-03[-0.483E-04, 0.132E-02] d Energy = 0.6451839E-03-0.894E-05
d Force = 0.3914958E+00[ 0.396E+00, 0.387E+00] d Ewald = 0.3914983E+00-0.252E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1385764E-01 (-0.3345136E+01)
number of electron 1151.9999878 magnetization
augmentation part 79.3069125 magnetization
free energy = -0.177382888153E+04 energy without entropy= -0.177406194567E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6355197E-01 (-0.7143739E-01)
number of electron 1151.9999878 magnetization
augmentation part 79.3092606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8539
0.8539
free energy = -0.177389243350E+04 energy without entropy= -0.177412196476E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4991795E-02 (-0.1370535E-02)
number of electron 1151.9999878 magnetization
augmentation part 79.3066275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
1.0101 1.8288
free energy = -0.177388744170E+04 energy without entropy= -0.177411311367E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3068303E-02 (-0.1248288E-02)
number of electron 1151.9999878 magnetization
augmentation part 79.3045236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2250
2.0895 0.9746 0.6109
free energy = -0.177388437340E+04 energy without entropy= -0.177410212980E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.5859227E-05 (-0.6609082E-03)
number of electron 1151.9999878 magnetization
augmentation part 79.3061756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
2.1429 0.8795 0.5441 0.5441
free energy = -0.177388436754E+04 energy without entropy= -0.177409944833E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1662836E-03 (-0.8408576E-04)
number of electron 1151.9999878 magnetization
augmentation part 79.3057815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9979
2.1891 0.7074 0.7074 0.7979 0.5876
free energy = -0.177388420126E+04 energy without entropy= -0.177409844294E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2004664E-03 (-0.2098848E-04)
number of electron 1151.9999878 magnetization
augmentation part 79.3056194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
2.3993 1.2327 1.2327 0.7075 0.7075 0.5531
free energy = -0.177388400079E+04 energy without entropy= -0.177409674464E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.3259739E-03 (-0.2179640E-04)
number of electron 1151.9999878 magnetization
augmentation part 79.3054806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
2.4930 1.3450 1.3450 0.7885 0.7885 0.5923 0.5923
free energy = -0.177388367481E+04 energy without entropy= -0.177409263376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1307299E-03 (-0.4230682E-04)
number of electron 1151.9999878 magnetization
augmentation part 79.3053463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.6010 1.7159 1.0270 1.0270 1.0704 0.5702 0.5702 0.4747
free energy = -0.177388354409E+04 energy without entropy= -0.177408982220E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1581445E-03 (-0.1924572E-04)
number of electron 1151.9999878 magnetization
augmentation part 79.3056102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1119
2.7021 1.8488 1.0986 1.0986 1.0539 0.5674 0.5674 0.6194 0.4505
free energy = -0.177388338594E+04 energy without entropy= -0.177408658877E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9118878E-04 (-0.2357628E-04)
number of electron 1151.9999878 magnetization
augmentation part 79.3056716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
3.2376 2.2655 1.3490 1.3490 0.9246 0.9246 0.6384 0.6000 0.6000 0.4040
free energy = -0.177388329475E+04 energy without entropy= -0.177408405262E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 12) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1073496E-03 (-0.3887987E-05)
number of electron 1151.9999878 magnetization
augmentation part 79.3054720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
4.6877 2.4963 1.3599 1.3599 1.0788 1.0788 0.7417 0.5899 0.5899 0.5123
0.3947
free energy = -0.177388318740E+04 energy without entropy= -0.177408054173E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 13) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4697907E-04 (-0.2096475E-04)
number of electron 1151.9999878 magnetization
augmentation part 79.3053860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
6.6704 2.5257 1.4431 1.1302 1.1302 1.1638 0.7652 0.7652 0.5861 0.5861
0.4805 0.4007
free energy = -0.177388314042E+04 energy without entropy= -0.177407765061E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 14) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1576814E-04 (-0.2900664E-04)
number of electron 1151.9999878 magnetization
augmentation part 79.3056790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
6.7941 2.5272 1.1683 1.1683 1.3518 1.2610 0.7568 0.7568 0.5824 0.5824
0.4807 0.4010 0.1831
free energy = -0.177388315619E+04 energy without entropy= -0.177407655390E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 15) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1167064E-05 (-0.2843836E-05)
number of electron 1151.9999878 magnetization
augmentation part 79.3056790 magnetization
free energy = -0.177388315736E+04 energy without entropy= -0.177407650856E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7494 2 -87.7928 3 -87.6963 4 -87.7182 5 -87.3000
6 -87.4430 7 -87.4828 8 -87.1825 9 -87.6570 10 -87.2622
11 -87.5636 12 -87.6402 13 -87.0906 14 -87.6156 15 -87.5647
16 -87.7485 17 -87.2182 18 -87.3973 19 -87.7175 20 -87.7965
21 -87.2038 22 -87.3805 23 -87.6751 24 -87.7472 25 -87.7158
26 -87.6978 27 -87.7238 28 -87.6935 29 -87.7790 30 -87.3031
31 -87.6055 32 -87.1491 33 -87.6624 34 -87.6161 35 -87.2631
36 -87.1843 37 -87.7165 38 -87.6664 39 -87.7805 40 -87.6809
41 -87.7393 42 -87.7067 43 -87.7809 44 -87.7302 45 -87.7500
46 -87.6445 47 -87.7940 48 -87.7178 49 -87.6909 50 -87.0910
51 -87.6102 52 -87.5953 53 -87.7268 54 -87.3764 55 -87.5458
56 -87.1911 57 -87.6689 58 -87.5642 59 -87.4940 60 -87.5706
61 -87.6282 62 -87.6801 63 -87.7058 64 -87.6493 65 -87.0768
66 -87.6735 67 -87.6107 68 -87.6314 69 -87.6703 70 -87.2809
71 -87.8335 72 -87.7787 73 -73.6020 74 -73.6188 75 -73.5480
76 -73.5486 77 -73.5781 78 -73.5510 79 -73.4690 80 -73.5387
81 -73.4660 82 -73.4999 83 -73.4722 84 -73.3029 85 -73.5914
86 -73.7137 87 -73.5501 88 -73.4158 89 -73.5079 90 -73.6552
91 -73.4892 92 -73.5030 93 -73.3489 94 -73.3584 95 -73.5280
96 -73.2769 97 -73.5704 98 -73.6006 99 -73.5126 100 -73.5393
101 -73.5421 102 -73.4648 103 -73.5250 104 -73.5007 105 -73.7701
106 -73.6070 107 -73.6966 108 -73.5315 109 -73.4569 110 -73.4735
111 -73.4541 112 -73.5888 113 -73.7272 114 -73.7025 115 -73.4466
116 -73.6076 117 -73.5831 118 -73.6137 119 -73.5938 120 -73.5488
121 -73.6136 122 -73.5597 123 -73.6965 124 -73.7393 125 -73.6013
126 -73.4669 127 -73.4074 128 -73.3120 129 -73.4749 130 -73.6970
131 -73.6285 132 -73.3994 133 -73.4737 134 -73.5213 135 -73.4290
136 -73.6828 137 -73.4373 138 -73.6112 139 -73.5333 140 -73.6179
141 -73.5737 142 -73.5638 143 -73.6043 144 -73.5473 145 -73.5175
146 -73.4928 147 -73.6238 148 -73.7030 149 -73.5942 150 -73.5480
151 -73.6493 152 -73.5906 153 -73.5177 154 -73.6404 155 -73.5841
156 -73.6856 157 -73.4532 158 -73.7088 159 -73.6850 160 -73.5809
161 -73.5107 162 -73.5933 163 -73.2984 164 -73.5386 165 -73.4536
166 -73.5211 167 -73.5108 168 -73.3826 169 -73.5675 170 -73.6497
171 -73.6123 172 -73.5572 173 -73.4021 174 -73.4200 175 -73.5477
176 -73.6097 177 -73.5123 178 -73.4253 179 -73.4929 180 -73.5206
181 -73.5395 182 -73.4248 183 -73.5422 184 -73.5515 185 -73.5640
186 -73.5772 187 -73.6228 188 -73.4849 189 -73.4733 190 -73.5594
191 -73.5278 192 -73.5691 193 -73.3576 194 -73.5511 195 -73.3652
196 -73.2476 197 -73.5566 198 -73.5812 199 -73.5140 200 -73.5699
201 -73.5471 202 -73.5735 203 -73.5957 204 -73.6348 205 -73.7147
206 -73.7543 207 -73.4413 208 -50.8658 209 -50.9659 210 -50.9003
211 -50.9368 212 -50.9648 213 -50.8916 214 -50.7971 215 -51.0249
216 -50.7335 217 -34.9974 218 -35.1665 219 -35.0376 220 -35.1448
221 -35.1383 222 -35.1082 223 -34.9731 224 -35.1616 225 -34.9257
226 -35.0170 227 -35.0862 228 -35.0258 229 -35.1489 230 -35.0558
231 -35.0507 232 -35.0369 233 -35.1415 234 -34.9667
E-fermi : 0.2920 XC(G=0): -8.4371 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2180 2.00000
2 -19.0646 2.00000
3 -19.0479 2.00000
4 -19.0212 2.00000
5 -18.9913 2.00000
6 -18.9715 2.00000
7 -18.9472 2.00000
8 -18.8970 2.00000
9 -18.8720 2.00000
10 -18.8550 2.00000
11 -18.8498 2.00000
12 -18.8406 2.00000
13 -18.8146 2.00000
14 -18.8003 2.00000
15 -18.7731 2.00000
16 -18.7438 2.00000
17 -18.7155 2.00000
18 -18.7125 2.00000
19 -18.7005 2.00000
20 -18.6787 2.00000
21 -18.6580 2.00000
22 -18.6414 2.00000
23 -18.6220 2.00000
24 -18.5857 2.00000
25 -18.5765 2.00000
26 -18.5654 2.00000
27 -18.5192 2.00000
28 -18.4814 2.00000
29 -18.4473 2.00000
30 -18.4252 2.00000
31 -18.4064 2.00000
32 -18.3549 2.00000
33 -18.3515 2.00000
34 -18.3267 2.00000
35 -18.3020 2.00000
36 -18.2672 2.00000
37 -18.2465 2.00000
38 -18.2189 2.00000
39 -18.1967 2.00000
40 -18.1327 2.00000
41 -18.1162 2.00000
42 -18.1074 2.00000
43 -18.0453 2.00000
44 -18.0254 2.00000
45 -17.9882 2.00000
46 -17.9644 2.00000
47 -17.9329 2.00000
48 -17.9031 2.00000
49 -17.8898 2.00000
50 -17.8782 2.00000
51 -17.8450 2.00000
52 -17.8360 2.00000
53 -17.7953 2.00000
54 -17.7797 2.00000
55 -17.7754 2.00000
56 -17.7538 2.00000
57 -17.7504 2.00000
58 -17.7355 2.00000
59 -17.7170 2.00000
60 -17.7018 2.00000
61 -17.6886 2.00000
62 -17.6544 2.00000
63 -17.6374 2.00000
64 -17.6257 2.00000
65 -17.5997 2.00000
66 -17.5867 2.00000
67 -17.5399 2.00000
68 -17.4819 2.00000
69 -17.4602 2.00000
70 -17.4425 2.00000
71 -17.4163 2.00000
72 -17.4104 2.00000
73 -17.3830 2.00000
74 -17.3631 2.00000
75 -17.3550 2.00000
76 -17.3522 2.00000
77 -17.3438 2.00000
78 -17.3407 2.00000
79 -17.3258 2.00000
80 -17.3140 2.00000
81 -17.3075 2.00000
82 -17.2997 2.00000
83 -17.2927 2.00000
84 -17.2878 2.00000
85 -17.2816 2.00000
86 -17.2792 2.00000
87 -17.2750 2.00000
88 -17.2680 2.00000
89 -17.2644 2.00000
90 -17.2613 2.00000
91 -17.2519 2.00000
92 -17.2499 2.00000
93 -17.2441 2.00000
94 -17.2407 2.00000
95 -17.2323 2.00000
96 -17.2282 2.00000
97 -17.2262 2.00000
98 -17.2182 2.00000
99 -17.2162 2.00000
100 -17.2136 2.00000
101 -17.2102 2.00000
102 -17.2002 2.00000
103 -17.2001 2.00000
104 -17.1980 2.00000
105 -17.1918 2.00000
106 -17.1802 2.00000
107 -17.1753 2.00000
108 -17.1714 2.00000
109 -17.1685 2.00000
110 -17.1657 2.00000
111 -17.1545 2.00000
112 -17.1534 2.00000
113 -17.1486 2.00000
114 -17.1448 2.00000
115 -17.1403 2.00000
116 -17.1380 2.00000
117 -17.1320 2.00000
118 -17.1300 2.00000
119 -17.1221 2.00000
120 -17.1178 2.00000
121 -17.1141 2.00000
122 -17.1099 2.00000
123 -17.1024 2.00000
124 -17.1004 2.00000
125 -17.0988 2.00000
126 -17.0906 2.00000
127 -17.0849 2.00000
128 -17.0809 2.00000
129 -17.0712 2.00000
130 -17.0663 2.00000
131 -17.0500 2.00000
132 -17.0322 2.00000
133 -16.9603 2.00000
134 -16.9540 2.00000
135 -16.9199 2.00000
136 -10.4925 2.00000
137 -10.4492 2.00000
138 -10.4055 2.00000
139 -10.4016 2.00000
140 -10.3484 2.00000
141 -10.3367 2.00000
142 -10.2899 2.00000
143 -10.2529 2.00000
144 -10.2438 2.00000
145 -9.1984 2.00000
146 -8.7529 2.00000
147 -8.7243 2.00000
148 -8.6949 2.00000
149 -8.6519 2.00000
150 -8.5858 2.00000
151 -8.5293 2.00000
152 -8.4130 2.00000
153 -8.3810 2.00000
154 -8.3447 2.00000
155 -8.3425 2.00000
156 -8.3010 2.00000
157 -8.2832 2.00000
158 -8.2283 2.00000
159 -8.1811 2.00000
160 -8.1560 2.00000
161 -8.1414 2.00000
162 -8.0991 2.00000
163 -8.0513 2.00000
164 -7.9658 2.00000
165 -7.9256 2.00000
166 -7.8694 2.00000
167 -7.8603 2.00000
168 -7.8521 2.00000
169 -7.8271 2.00000
170 -7.7370 2.00000
171 -7.7037 2.00000
172 -7.6547 2.00000
173 -7.5900 2.00000
174 -7.5379 2.00000
175 -7.4585 2.00000
176 -7.2777 2.00000
177 -7.2437 2.00000
178 -7.2142 2.00000
179 -7.1889 2.00000
180 -7.1406 2.00000
181 -7.1029 2.00000
182 -7.0816 2.00000
183 -7.0325 2.00000
184 -6.9406 2.00000
185 -6.9245 2.00000
186 -6.6862 2.00000
187 -6.6070 2.00000
188 -6.6013 2.00000
189 -6.5434 2.00000
190 -6.4946 2.00000
191 -6.4676 2.00000
192 -6.4582 2.00000
193 -6.4375 2.00000
194 -6.4202 2.00000
195 -6.4065 2.00000
196 -6.3646 2.00000
197 -6.2796 2.00000
198 -6.2594 2.00000
199 -6.2382 2.00000
200 -6.2061 2.00000
201 -6.1680 2.00000
202 -6.0958 2.00000
203 -6.0842 2.00000
204 -6.0503 2.00000
205 -6.0479 2.00000
206 -6.0240 2.00000
207 -5.9719 2.00000
208 -5.9352 2.00000
209 -5.9194 2.00000
210 -5.8894 2.00000
211 -5.7967 2.00000
212 -5.7588 2.00000
213 -5.7080 2.00000
214 -5.7018 2.00000
215 -5.6764 2.00000
216 -5.5930 2.00000
217 -5.4857 2.00000
218 -5.4681 2.00000
219 -5.4297 2.00000
220 -5.3959 2.00000
221 -5.3747 2.00000
222 -5.3559 2.00000
223 -5.3476 2.00000
224 -5.3408 2.00000
225 -5.3282 2.00000
226 -5.3092 2.00000
227 -5.2965 2.00000
228 -5.2826 2.00000
229 -5.2751 2.00000
230 -5.2544 2.00000
231 -5.2431 2.00000
232 -5.2349 2.00000
233 -5.2256 2.00000
234 -5.2183 2.00000
235 -5.2061 2.00000
236 -5.2030 2.00000
237 -5.1945 2.00000
238 -5.1870 2.00000
239 -5.1720 2.00000
240 -5.1545 2.00000
241 -5.1467 2.00000
242 -5.1352 2.00000
243 -5.1302 2.00000
244 -5.1215 2.00000
245 -5.1127 2.00000
246 -5.1087 2.00000
247 -5.0964 2.00000
248 -5.0914 2.00000
249 -5.0870 2.00000
250 -5.0774 2.00000
251 -5.0674 2.00000
252 -5.0599 2.00000
253 -5.0547 2.00000
254 -5.0455 2.00000
255 -5.0336 2.00000
256 -5.0296 2.00000
257 -5.0140 2.00000
258 -5.0041 2.00000
259 -4.9926 2.00000
260 -4.9876 2.00000
261 -4.9865 2.00000
262 -4.9819 2.00000
263 -4.9587 2.00000
264 -4.9535 2.00000
265 -4.9443 2.00000
266 -4.9278 2.00000
267 -4.9153 2.00000
268 -4.9116 2.00000
269 -4.9004 2.00000
270 -4.8883 2.00000
271 -4.8858 2.00000
272 -4.8755 2.00000
273 -4.8518 2.00000
274 -4.8494 2.00000
275 -4.8198 2.00000
276 -4.7996 2.00000
277 -4.7778 2.00000
278 -4.7670 2.00000
279 -4.7442 2.00000
280 -3.7519 2.00000
281 -3.6793 2.00000
282 -3.6229 2.00000
283 -3.6063 2.00000
284 -3.5736 2.00000
285 -3.5329 2.00000
286 -3.5153 2.00000
287 -3.4865 2.00000
288 -3.4482 2.00000
289 -3.4156 2.00000
290 -3.3695 2.00000
291 -3.3561 2.00000
292 -3.3198 2.00000
293 -3.3112 2.00000
294 -3.2952 2.00000
295 -3.2650 2.00000
296 -3.2546 2.00000
297 -3.1963 2.00000
298 -3.0498 2.00000
299 -3.0409 2.00000
300 -3.0281 2.00000
301 -3.0046 2.00000
302 -2.9857 2.00000
303 -2.9814 2.00000
304 -2.9760 2.00000
305 -2.9378 2.00000
306 -2.9359 2.00000
307 -2.9303 2.00000
308 -2.9180 2.00000
309 -2.9062 2.00000
310 -2.9004 2.00000
311 -2.8963 2.00000
312 -2.8899 2.00000
313 -2.8756 2.00000
314 -2.8660 2.00000
315 -2.8533 2.00000
316 -2.8395 2.00000
317 -2.8155 2.00000
318 -2.8133 2.00000
319 -2.7912 2.00000
320 -2.7858 2.00000
321 -2.7597 2.00000
322 -2.7452 2.00000
323 -2.7371 2.00000
324 -2.7280 2.00000
325 -2.7037 2.00000
326 -2.6954 2.00000
327 -2.6866 2.00000
328 -2.6588 2.00000
329 -2.6494 2.00000
330 -2.6371 2.00000
331 -2.6244 2.00000
332 -2.6056 2.00000
333 -2.6001 2.00000
334 -2.5876 2.00000
335 -2.5784 2.00000
336 -2.5648 2.00000
337 -2.5470 2.00000
338 -2.5379 2.00000
339 -2.5129 2.00000
340 -2.5071 2.00000
341 -2.4995 2.00000
342 -2.4954 2.00000
343 -2.4850 2.00000
344 -2.4715 2.00000
345 -2.4591 2.00000
346 -2.4549 2.00000
347 -2.4399 2.00000
348 -2.4321 2.00000
349 -2.4245 2.00000
350 -2.4042 2.00000
351 -2.3944 2.00000
352 -2.3883 2.00000
353 -2.3798 2.00000
354 -2.3717 2.00000
355 -2.3593 2.00000
356 -2.3467 2.00000
357 -2.3402 2.00000
358 -2.3305 2.00000
359 -2.3201 2.00000
360 -2.3041 2.00000
361 -2.2992 2.00000
362 -2.2866 2.00000
363 -2.2651 2.00000
364 -2.2574 2.00000
365 -2.2409 2.00000
366 -2.2269 2.00000
367 -2.2128 2.00000
368 -2.1962 2.00000
369 -2.1763 2.00000
370 -2.1631 2.00000
371 -2.1485 2.00000
372 -2.1402 2.00000
373 -2.1310 2.00000
374 -2.1202 2.00000
375 -2.1132 2.00000
376 -2.1026 2.00000
377 -2.0962 2.00000
378 -2.0878 2.00000
379 -2.0776 2.00000
380 -2.0664 2.00000
381 -2.0525 2.00000
382 -2.0478 2.00000
383 -2.0386 2.00000
384 -2.0270 2.00000
385 -2.0197 2.00000
386 -2.0104 2.00000
387 -2.0023 2.00000
388 -1.9930 2.00000
389 -1.9843 2.00000
390 -1.9758 2.00000
391 -1.9517 2.00000
392 -1.9459 2.00000
393 -1.9422 2.00000
394 -1.9241 2.00000
395 -1.9141 2.00000
396 -1.8993 2.00000
397 -1.8912 2.00000
398 -1.8767 2.00000
399 -1.8636 2.00000
400 -1.8588 2.00000
401 -1.8551 2.00000
402 -1.8466 2.00000
403 -1.8409 2.00000
404 -1.8303 2.00000
405 -1.8214 2.00000
406 -1.8164 2.00000
407 -1.8082 2.00000
408 -1.7994 2.00000
409 -1.7834 2.00000
410 -1.7738 2.00000
411 -1.7652 2.00000
412 -1.7630 2.00000
413 -1.7520 2.00000
414 -1.7404 2.00000
415 -1.7286 2.00000
416 -1.7087 2.00000
417 -1.7039 2.00000
418 -1.6906 2.00000
419 -1.6849 2.00000
420 -1.6792 2.00000
421 -1.6675 2.00000
422 -1.6627 2.00000
423 -1.6498 2.00000
424 -1.6379 2.00000
425 -1.6296 2.00000
426 -1.6197 2.00000
427 -1.6126 2.00000
428 -1.6039 2.00000
429 -1.5987 2.00000
430 -1.5891 2.00000
431 -1.5784 2.00000
432 -1.5704 2.00000
433 -1.5624 2.00000
434 -1.5539 2.00000
435 -1.5528 2.00000
436 -1.5307 2.00000
437 -1.5252 2.00000
438 -1.5057 2.00000
439 -1.5009 2.00000
440 -1.4739 2.00000
441 -1.4636 2.00000
442 -1.4615 2.00000
443 -1.4495 2.00000
444 -1.4286 2.00000
445 -1.4143 2.00000
446 -1.4099 2.00000
447 -1.4033 2.00000
448 -1.3764 2.00000
449 -1.3692 2.00000
450 -1.3663 2.00000
451 -1.3632 2.00000
452 -1.3498 2.00000
453 -1.3421 2.00000
454 -1.3294 2.00000
455 -1.3181 2.00000
456 -1.3142 2.00000
457 -1.2944 2.00000
458 -1.2887 2.00000
459 -1.2824 2.00000
460 -1.2613 2.00000
461 -1.2566 2.00000
462 -1.2428 2.00000
463 -1.2279 2.00000
464 -1.2182 2.00000
465 -1.2104 2.00000
466 -1.2065 2.00000
467 -1.1963 2.00000
468 -1.1829 2.00000
469 -1.1693 2.00000
470 -1.1522 2.00000
471 -1.1421 2.00000
472 -1.1293 2.00000
473 -1.1233 2.00000
474 -1.1030 2.00000
475 -1.0862 2.00000
476 -1.0762 2.00000
477 -1.0728 2.00000
478 -1.0615 2.00000
479 -1.0413 2.00000
480 -1.0218 2.00000
481 -0.9977 2.00000
482 -0.9957 2.00000
483 -0.9753 2.00000
484 -0.9680 2.00000
485 -0.9565 2.00000
486 -0.9431 2.00000
487 -0.9243 2.00000
488 -0.9146 2.00000
489 -0.9057 2.00000
490 -0.9020 2.00000
491 -0.8894 2.00000
492 -0.8848 2.00000
493 -0.8721 2.00000
494 -0.8656 2.00000
495 -0.8484 2.00000
496 -0.8328 2.00000
497 -0.8308 2.00000
498 -0.8238 2.00000
499 -0.8062 2.00000
500 -0.8047 2.00000
501 -0.7910 2.00000
502 -0.7869 2.00000
503 -0.7737 2.00000
504 -0.7561 2.00000
505 -0.7428 2.00000
506 -0.7413 2.00000
507 -0.7315 2.00000
508 -0.7238 2.00000
509 -0.7062 2.00000
510 -0.7057 2.00000
511 -0.6952 2.00000
512 -0.6898 2.00000
513 -0.6781 2.00000
514 -0.6707 2.00000
515 -0.6619 2.00000
516 -0.6526 2.00000
517 -0.6364 2.00000
518 -0.6326 2.00000
519 -0.6158 2.00000
520 -0.6138 2.00000
521 -0.5973 2.00000
522 -0.5747 2.00000
523 -0.5678 2.00000
524 -0.5637 2.00000
525 -0.5419 2.00000
526 -0.5365 2.00000
527 -0.5280 2.00000
528 -0.5224 2.00000
529 -0.5164 2.00000
530 -0.5040 2.00000
531 -0.4854 2.00000
532 -0.4742 2.00000
533 -0.4592 2.00000
534 -0.4551 2.00000
535 -0.4444 2.00000
536 -0.4338 2.00000
537 -0.4152 2.00001
538 -0.4006 2.00001
539 -0.3920 2.00001
540 -0.3810 2.00002
541 -0.3740 2.00003
542 -0.3595 2.00004
543 -0.3515 2.00005
544 -0.3360 2.00008
545 -0.3227 2.00012
546 -0.3178 2.00014
547 -0.3056 2.00020
548 -0.2992 2.00024
549 -0.2877 2.00033
550 -0.2790 2.00041
551 -0.2716 2.00050
552 -0.2585 2.00070
553 -0.2412 2.00107
554 -0.2345 2.00125
555 -0.2233 2.00163
556 -0.2020 2.00265
557 -0.1908 2.00337
558 -0.1847 2.00384
559 -0.1630 2.00596
560 -0.1366 2.00981
561 -0.1148 2.01430
562 -0.0840 2.02309
563 -0.0768 2.02560
564 -0.0661 2.02960
565 -0.0395 2.04087
566 -0.0294 2.04547
567 -0.0174 2.05105
568 0.0195 2.06611
569 0.0319 2.06931
570 0.0725 2.06504
571 0.0944 2.04770
572 0.0987 2.04264
573 0.1311 1.98245
574 0.1527 1.91725
575 0.1754 1.82466
576 0.1952 1.72237
577 5.6994 0.00000
578 6.6972 0.00000
579 6.7220 0.00000
580 6.7303 0.00000
581 6.7741 0.00000
582 6.8408 0.00000
583 6.8924 0.00000
584 7.3565 0.00000
585 7.4160 0.00000
586 7.4388 0.00000
587 7.4623 0.00000
588 7.4722 0.00000
589 7.5034 0.00000
590 7.5202 0.00000
591 7.5340 0.00000
592 7.5475 0.00000
593 7.5743 0.00000
594 7.5975 0.00000
595 7.6660 0.00000
596 7.8608 0.00000
597 7.9225 0.00000
598 7.9721 0.00000
599 7.9955 0.00000
600 8.0367 0.00000
601 8.0664 0.00000
602 8.0847 0.00000
603 8.1165 0.00000
604 8.1487 0.00000
605 8.1502 0.00000
606 8.1995 0.00000
607 8.2274 0.00000
608 8.2483 0.00000
609 8.2672 0.00000
610 8.3153 0.00000
611 8.3314 0.00000
612 8.3597 0.00000
613 8.3686 0.00000
614 8.4203 0.00000
615 8.4591 0.00000
616 8.4718 0.00000
617 8.5022 0.00000
618 8.5184 0.00000
619 8.5378 0.00000
620 8.5889 0.00000
621 8.6021 0.00000
622 8.6207 0.00000
623 8.6365 0.00000
624 8.6518 0.00000
625 8.6902 0.00000
626 8.7065 0.00000
627 8.7301 0.00000
628 8.7683 0.00000
629 8.7859 0.00000
630 8.8004 0.00000
631 8.8075 0.00000
632 8.8165 0.00000
633 8.8491 0.00000
634 8.8836 0.00000
635 8.8916 0.00000
636 8.9133 0.00000
637 8.9275 0.00000
638 8.9606 0.00000
639 8.9758 0.00000
640 9.0000 0.00000
641 9.0014 0.00000
642 9.0213 0.00000
643 9.0571 0.00000
644 9.0752 0.00000
645 9.0789 0.00000
646 9.0915 0.00000
647 9.1135 0.00000
648 9.1409 0.00000
649 9.1473 0.00000
650 9.1644 0.00000
651 9.1785 0.00000
652 9.1996 0.00000
653 9.2122 0.00000
654 9.2307 0.00000
655 9.2399 0.00000
656 9.2497 0.00000
657 9.2723 0.00000
658 9.2874 0.00000
659 9.3056 0.00000
660 9.3087 0.00000
661 9.3319 0.00000
662 9.3563 0.00000
663 9.3605 0.00000
664 9.3624 0.00000
665 9.3701 0.00000
666 9.3943 0.00000
667 9.4186 0.00000
668 9.4272 0.00000
669 9.4449 0.00000
670 9.4631 0.00000
671 9.4835 0.00000
672 9.4865 0.00000
673 9.5082 0.00000
674 9.5101 0.00000
675 9.5277 0.00000
676 9.5318 0.00000
677 9.5571 0.00000
678 9.5641 0.00000
679 9.5855 0.00000
680 9.6014 0.00000
681 9.6074 0.00000
682 9.6213 0.00000
683 9.6374 0.00000
684 9.6525 0.00000
685 9.6548 0.00000
686 9.6672 0.00000
687 9.6777 0.00000
688 9.7031 0.00000
689 9.7160 0.00000
690 9.7253 0.00000
691 9.7508 0.00000
692 9.7550 0.00000
693 9.7730 0.00000
694 9.7739 0.00000
695 9.7934 0.00000
696 9.8091 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.904 26.378 -0.001 -0.002 -0.001 -0.001 -0.003 -0.001
26.378 36.812 -0.001 -0.002 -0.001 -0.002 -0.004 -0.002
-0.001 -0.001 4.236 -0.000 0.000 7.898 -0.000 0.000
-0.002 -0.002 -0.000 4.236 -0.000 -0.000 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
-0.001 -0.002 7.898 -0.000 0.000 14.737 -0.001 0.000
-0.003 -0.004 -0.000 7.898 -0.000 -0.001 14.737 -0.001
-0.001 -0.002 0.000 -0.000 7.898 0.000 -0.001 14.736
total augmentation occupancy for first ion, spin component: 1
13.274 -7.029 0.201 0.182 0.251 -0.080 -0.072 -0.099
-7.029 3.850 -0.125 -0.105 -0.155 0.047 0.040 0.059
0.201 -0.125 6.033 0.060 -0.222 -1.986 -0.018 0.086
0.182 -0.105 0.060 6.446 -0.191 -0.018 -2.154 0.070
0.251 -0.155 -0.222 -0.191 5.823 0.086 0.070 -1.906
-0.080 0.047 -1.986 -0.018 0.086 0.674 0.006 -0.033
-0.072 0.040 -0.018 -2.154 0.070 0.006 0.739 -0.026
-0.099 0.059 0.086 0.070 -1.906 -0.033 -0.026 0.644
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13805.03424-13519.50767-11151.88938 182.74559 379.64916 145.94729
Hartree 9387.38616 9482.95260 10057.61777 74.85000 187.98595 62.01286
E(xc) -5307.79302 -5307.16189 -5304.52093 0.12825 0.32262 0.12506
Local -12405.30020-12741.30975-15484.85934 -249.26255 -546.06956 -196.23381
n-local -1147.58140 -1149.28850 -1062.20230 4.58262 4.07644 1.49833
augment 587.86931 586.60020 567.47376 -0.86025 -1.64865 -0.86535
Kinetic 21244.19373 21197.50601 20845.97532 -14.23658 -37.67433 -17.97635
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6136630 -21.5630174 -103.7590972 -2.0529004 -13.3583653 -5.4919679
in kB -8.8352208 -10.8162634 -52.0467848 -1.0297590 -6.7007133 -2.7548358
external PRESSURE = -23.8994230 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.161E+00 -.105E+02 0.116E+02 0.673E+00 0.108E+02 -.108E+02 -.639E+00 -.419E+00 -.798E+00 -.267E-02 0.355E-03 0.272E-02
0.605E+01 -.775E+01 -.876E+00 -.707E+01 0.897E+01 0.167E+01 0.937E+00 -.120E+01 -.738E+00 -.194E-02 -.921E-03 -.129E-02
0.411E+01 0.815E+00 0.154E+01 -.416E+01 -.602E+00 -.159E+01 0.103E+00 -.345E+00 0.418E-01 -.400E-02 -.709E-03 0.117E-02
0.164E+02 -.705E+00 -.116E+02 -.164E+02 0.742E+00 0.111E+02 0.322E-01 -.125E+00 0.551E+00 -.308E-02 -.105E-03 -.554E-03
0.465E+02 -.306E+01 0.402E+02 -.477E+02 0.141E+01 -.425E+02 0.119E+01 0.153E+01 0.232E+01 -.231E-02 -.186E-03 -.323E-02
0.878E+01 -.513E+02 0.399E+02 -.109E+02 0.529E+02 -.433E+02 0.217E+01 -.161E+01 0.340E+01 -.674E-03 0.388E-03 0.125E-02
-.285E+01 0.114E+02 0.745E+01 0.306E+01 -.102E+02 -.646E+01 -.268E+00 -.134E+01 -.102E+01 -.146E-02 -.112E-03 -.896E-03
-.377E+01 0.558E+02 -.231E+02 0.246E+01 -.594E+02 0.236E+02 0.120E+01 0.353E+01 -.499E+00 -.699E-03 -.349E-03 0.904E-03
0.223E+01 0.532E+01 0.319E+01 -.242E+01 -.518E+01 -.321E+01 0.172E+00 -.136E-01 0.336E-01 -.287E-02 -.322E-03 0.333E-02
0.560E+02 0.141E+02 -.519E+02 -.571E+02 -.118E+02 0.539E+02 0.111E+01 -.235E+01 -.202E+01 -.265E-02 0.272E-03 -.105E-02
0.111E+02 0.464E+01 0.742E+01 -.102E+02 -.396E+01 -.710E+01 -.906E+00 -.692E+00 -.298E+00 -.371E-02 -.339E-04 0.283E-02
0.858E+01 -.111E+02 -.244E+01 -.929E+01 0.928E+01 0.171E+01 0.681E+00 0.182E+01 0.724E+00 -.534E-02 0.300E-03 0.812E-03
-.659E+02 -.989E+00 0.202E+02 0.692E+02 0.995E+00 -.204E+02 -.332E+01 -.123E-01 0.238E+00 -.208E-02 0.118E-03 -.384E-02
0.873E+01 0.131E+02 0.195E+01 -.854E+01 -.133E+02 -.192E+01 -.133E+00 0.241E+00 -.403E-01 -.257E-02 -.146E-02 0.772E-03
-.505E+01 0.636E+01 -.437E+01 0.521E+01 -.631E+01 0.345E+01 -.178E+00 -.461E-01 0.864E+00 -.818E-03 0.100E-02 -.204E-02
0.123E+02 -.474E+01 -.381E+01 -.126E+02 0.375E+01 0.383E+01 0.292E+00 0.920E+00 -.112E+00 -.450E-03 0.817E-03 -.180E-03
-.545E+02 0.641E+01 0.285E+02 0.578E+02 -.579E+01 -.296E+02 -.329E+01 -.532E+00 0.999E+00 -.247E-02 -.549E-03 0.363E-02
0.408E+02 -.214E+01 -.416E+02 -.429E+02 0.453E+01 0.444E+02 0.214E+01 -.223E+01 -.269E+01 -.205E-02 0.250E-03 0.677E-04
-.528E+01 0.712E-01 -.702E+01 0.457E+01 0.535E-01 0.590E+01 0.770E+00 -.119E+00 0.121E+01 -.253E-02 0.661E-03 0.192E-02
0.223E+02 -.159E+01 -.436E+01 -.210E+02 0.719E+00 0.320E+01 -.121E+01 0.896E+00 0.121E+01 -.343E-02 -.205E-04 0.474E-04
-.501E+02 0.560E+01 0.283E+02 0.542E+02 -.424E+01 -.285E+02 -.399E+01 -.120E+01 0.114E+00 -.170E-02 0.204E-03 -.308E-02
0.505E+02 0.115E+01 -.433E+02 -.521E+02 0.150E+01 0.452E+02 0.154E+01 -.256E+01 -.191E+01 -.103E-02 0.346E-03 -.191E-04
-.172E+01 -.972E+01 -.110E+01 0.109E+01 0.986E+01 0.315E-01 0.685E+00 -.200E+00 0.105E+01 -.854E-03 -.893E-03 -.233E-02
0.829E+01 -.434E+01 -.424E+01 -.791E+01 0.323E+01 0.453E+01 -.357E+00 0.115E+01 -.306E+00 0.487E-03 -.839E-05 0.444E-03
0.109E+02 -.119E+02 0.135E+02 -.986E+01 0.118E+02 -.130E+02 -.103E+01 0.157E+00 -.497E+00 0.650E-03 0.394E-03 -.487E-03
-.114E+02 -.131E+01 0.342E+01 0.106E+02 0.156E+01 -.238E+01 0.802E+00 -.294E+00 -.110E+01 0.244E-02 -.485E-03 -.172E-02
0.601E+01 0.360E+01 0.878E+01 -.623E+01 -.370E+01 -.886E+01 0.217E+00 0.646E-01 0.152E+00 0.419E-03 -.124E-02 0.328E-03
0.289E+01 0.470E+01 0.341E+01 -.239E+01 -.436E+01 -.365E+01 -.494E+00 -.397E+00 0.343E+00 0.370E-02 -.120E-02 -.171E-02
0.137E+02 -.937E+01 -.998E+01 -.126E+02 0.101E+02 0.980E+01 -.112E+01 -.672E+00 0.195E+00 0.706E-03 -.141E-02 -.117E-03
0.306E+01 -.484E+02 0.523E+02 -.555E+01 0.499E+02 -.548E+02 0.245E+01 -.153E+01 0.247E+01 0.227E-02 0.628E-03 0.893E-03
0.113E+02 0.932E+01 -.236E+01 -.111E+02 -.941E+01 0.353E+01 -.192E+00 0.661E-01 -.113E+01 0.119E-03 -.620E-05 0.895E-03
0.483E+00 0.597E+02 -.293E+02 -.158E+01 -.637E+02 0.293E+02 0.108E+01 0.392E+01 -.128E+00 0.383E-03 -.113E-02 0.691E-03
-.249E+01 -.518E+00 0.425E+00 0.209E+01 0.360E+00 -.883E+00 0.395E+00 0.207E+00 0.358E+00 0.194E-03 -.186E-02 0.964E-03
0.758E+01 0.974E+01 -.428E+01 -.627E+01 -.907E+01 0.312E+01 -.136E+01 -.617E+00 0.111E+01 0.284E-02 -.952E-03 -.127E-02
-.186E+02 0.111E+02 -.337E+02 0.211E+02 -.128E+02 0.371E+02 -.258E+01 0.179E+01 -.326E+01 -.138E-02 0.784E-03 0.896E-03
0.493E+02 -.947E+01 0.246E+02 -.532E+02 0.758E+01 -.258E+02 0.397E+01 0.185E+01 0.115E+01 0.438E-02 0.657E-03 -.495E-03
-.616E+01 0.828E+01 -.274E+01 0.481E+01 -.880E+01 0.226E+01 0.133E+01 0.557E+00 0.391E+00 -.479E-03 0.654E-03 0.223E-03
-.928E+01 0.157E+02 -.825E+01 0.883E+01 -.158E+02 0.798E+01 0.409E+00 0.702E-01 0.189E+00 0.185E-02 -.189E-02 0.582E-03
0.142E+02 0.107E+01 -.405E+01 -.138E+02 -.114E+01 0.429E+01 -.393E+00 0.133E+00 -.311E+00 0.125E-03 0.144E-02 -.131E-02
0.261E+01 0.544E+01 -.180E+01 -.244E+01 -.572E+01 0.194E+01 -.184E+00 0.308E+00 -.199E+00 0.785E-03 0.928E-03 -.114E-02
0.895E+01 -.588E+01 -.285E+01 -.873E+01 0.444E+01 0.262E+01 -.286E+00 0.150E+01 0.252E+00 0.837E-04 0.944E-03 -.759E-04
-.526E+01 0.214E+01 0.115E+02 0.498E+01 -.249E+01 -.110E+02 0.322E+00 0.478E+00 -.495E+00 0.253E-02 0.874E-03 0.119E-02
-.182E+00 0.308E+01 0.739E+01 -.910E+00 -.207E+01 -.715E+01 0.108E+01 -.997E+00 -.224E+00 -.919E-03 0.742E-03 0.113E-02
0.917E+01 0.672E+01 -.760E+01 -.778E+01 -.628E+01 0.687E+01 -.141E+01 -.401E+00 0.712E+00 0.212E-02 0.147E-02 0.403E-03
0.988E+01 0.892E+00 0.853E+00 -.907E+01 -.797E+00 -.116E+01 -.937E+00 -.617E-01 0.174E+00 0.317E-04 0.852E-03 0.164E-03
0.491E+00 0.712E+01 0.161E+01 0.432E+00 -.726E+01 -.151E+01 -.883E+00 0.163E+00 -.142E+00 0.179E-02 0.102E-02 -.651E-03
0.231E+01 -.130E+02 -.112E+01 -.237E+01 0.130E+02 0.135E+01 0.354E-01 0.122E-01 -.212E+00 0.126E-02 -.945E-03 -.109E-02
-.480E+01 -.934E+01 0.131E+01 0.486E+01 0.911E+01 -.229E+00 -.120E+00 0.262E+00 -.115E+01 0.428E-03 0.293E-03 -.423E-03
-.452E+01 -.111E+02 0.103E+02 0.532E+01 0.115E+02 -.978E+01 -.780E+00 -.517E+00 -.517E+00 0.142E-02 0.167E-02 0.237E-02
-.658E+02 0.181E+01 -.269E+02 0.689E+02 -.277E+01 0.278E+02 -.299E+01 0.840E+00 -.903E+00 -.156E-02 0.342E-04 -.544E-02
-.799E+01 -.423E+00 0.689E+01 0.807E+01 0.617E+00 -.697E+01 -.157E+00 -.311E+00 0.130E+00 0.341E-02 -.199E-02 0.111E-02
-.974E+01 0.368E+00 -.185E+00 0.101E+02 -.118E+01 0.352E+00 -.293E+00 0.661E+00 -.607E-01 0.932E-04 -.161E-02 -.246E-03
-.713E+01 -.748E+01 -.112E+02 0.826E+01 0.744E+01 0.106E+02 -.100E+01 -.157E-01 0.604E+00 0.233E-02 -.118E-02 -.290E-02
-.108E+02 -.581E+02 0.386E+02 0.839E+01 0.592E+02 -.413E+02 0.248E+01 -.963E+00 0.280E+01 -.584E-03 0.130E-02 0.337E-02
-.119E+01 0.174E+02 -.701E+00 0.120E+01 -.166E+02 0.243E+01 -.698E-01 -.816E+00 -.163E+01 0.973E-03 -.333E-03 -.505E-04
-.214E+02 0.503E+02 -.319E+02 0.196E+02 -.538E+02 0.316E+02 0.181E+01 0.348E+01 0.209E+00 -.461E-03 -.945E-03 0.828E-03
-.703E+01 0.318E+01 0.413E+01 0.696E+01 -.339E+01 -.376E+01 0.957E-01 0.245E+00 -.296E+00 0.248E-02 -.122E-02 0.375E-02
-.141E+02 0.208E+02 -.990E+00 0.153E+02 -.199E+02 0.528E-01 -.123E+01 -.896E+00 0.888E+00 0.140E-03 0.114E-03 -.513E-02
0.210E+01 0.757E+01 0.984E+01 -.174E+01 -.646E+01 -.943E+01 -.365E+00 -.113E+01 -.320E+00 0.443E-02 -.148E-03 0.229E-02
-.128E+02 -.134E+01 0.599E+01 0.119E+02 0.765E+00 -.597E+01 0.899E+00 0.602E+00 0.714E-02 0.158E-02 -.665E-03 -.101E-02
-.214E+02 -.768E+01 -.700E+01 0.201E+02 0.609E+01 0.664E+01 0.128E+01 0.155E+01 0.397E+00 0.229E-02 0.459E-03 -.237E-02
-.828E+01 0.130E+02 0.294E+01 0.813E+01 -.128E+02 -.244E+01 0.152E+00 -.143E+00 -.569E+00 -.339E-03 -.118E-02 0.367E-02
-.528E+01 0.315E+01 -.241E+01 0.532E+01 -.264E+01 0.283E+01 -.690E-01 -.466E+00 -.449E+00 0.274E-03 0.109E-02 -.190E-02
-.620E+01 0.108E+02 -.981E+01 0.664E+01 -.102E+02 0.955E+01 -.433E+00 -.670E+00 0.210E+00 -.390E-04 0.915E-03 0.740E-03
-.565E+02 -.466E+01 0.217E+02 0.606E+02 0.577E+01 -.225E+02 -.416E+01 -.106E+01 0.791E+00 0.143E-02 -.121E-04 0.299E-02
-.209E+02 -.966E+00 0.617E+01 0.205E+02 0.955E+00 -.572E+01 0.395E+00 0.722E-01 -.514E+00 -.249E-03 0.423E-03 -.351E-02
-.135E+02 -.800E+01 0.179E+00 0.127E+02 0.750E+01 -.784E+00 0.867E+00 0.518E+00 0.672E+00 0.336E-02 0.142E-02 0.131E-02
0.122E+01 0.252E+01 -.541E+00 -.821E-01 -.141E+01 0.120E+01 -.109E+01 -.952E+00 -.557E+00 0.133E-02 0.158E-02 0.143E-02
-.662E+01 -.797E+01 -.255E+01 0.705E+01 0.769E+01 0.265E+01 -.351E+00 0.333E+00 -.560E-01 0.162E-02 0.458E-03 -.264E-02
0.210E+02 -.961E+01 -.352E+02 -.226E+02 0.110E+02 0.385E+02 0.160E+01 -.135E+01 -.342E+01 0.468E-03 -.908E-03 0.284E-02
-.405E+01 -.133E+02 -.464E+01 0.407E+01 0.130E+02 0.407E+01 0.527E-01 0.343E+00 0.556E+00 0.601E-03 -.238E-03 -.139E-02
0.305E+01 0.782E+01 0.841E+01 -.195E+01 -.760E+01 -.766E+01 -.117E+01 -.152E+00 -.694E+00 -.134E-02 0.101E-02 0.246E-03
0.550E+01 -.566E+02 -.542E+02 -.735E+01 0.685E+02 0.678E+02 0.188E+01 -.118E+02 -.136E+02 -.404E-02 0.313E-02 0.358E-02
-.107E+02 0.243E+02 0.538E+02 0.182E+02 -.336E+02 -.691E+02 -.754E+01 0.942E+01 0.152E+02 -.392E-02 -.390E-03 -.302E-02
-.120E+02 -.475E+02 0.776E+02 0.153E+02 0.594E+02 -.919E+02 -.329E+01 -.117E+02 0.145E+02 -.508E-02 0.159E-02 0.361E-02
0.406E+02 0.361E+02 -.101E+03 -.420E+02 -.464E+02 0.118E+03 0.130E+01 0.103E+02 -.164E+02 -.400E-02 -.367E-03 -.305E-02
0.653E+02 -.150E+02 0.789E+02 -.794E+02 0.200E+02 -.954E+02 0.142E+02 -.495E+01 0.166E+02 -.434E-02 -.198E-02 -.101E-02
0.559E+02 0.293E+02 -.817E+02 -.689E+02 -.362E+02 0.973E+02 0.130E+02 0.693E+01 -.156E+02 -.829E-02 -.352E-03 -.174E-02
-.645E+00 -.795E+02 -.543E+02 0.101E+02 0.936E+02 0.668E+02 -.936E+01 -.141E+02 -.126E+02 -.186E-02 -.124E-02 -.401E-02
-.440E+02 -.603E+02 -.318E+02 0.596E+02 0.696E+02 0.424E+02 -.156E+02 -.922E+01 -.105E+02 -.122E-02 -.108E-02 -.254E-02
0.243E+02 -.202E+02 0.636E+02 -.294E+02 0.262E+02 -.737E+02 0.494E+01 -.588E+01 0.102E+02 -.246E-02 -.107E-03 -.446E-02
0.944E+01 0.955E+02 -.694E+02 -.896E+01 -.110E+03 0.863E+02 -.495E+00 0.147E+02 -.169E+02 -.175E-02 -.326E-03 0.416E-02
0.506E+02 0.251E+02 0.338E+02 -.605E+02 -.262E+02 -.443E+02 0.976E+01 0.114E+01 0.104E+02 0.960E-03 -.704E-03 0.799E-03
0.306E+02 -.217E+02 -.669E+02 -.396E+02 0.308E+02 0.812E+02 0.897E+01 -.912E+01 -.142E+02 -.902E-03 -.484E-03 0.282E-02
-.418E+02 -.212E+01 -.433E+02 0.538E+02 -.346E+01 0.584E+02 -.118E+02 0.552E+01 -.151E+02 -.397E-02 0.205E-02 0.416E-02
-.331E+02 -.365E+02 0.886E+02 0.448E+02 0.379E+02 -.104E+03 -.117E+02 -.142E+01 0.156E+02 -.174E-02 0.263E-02 0.637E-02
-.112E+01 -.267E+02 -.528E+02 0.315E+01 0.368E+02 0.661E+02 -.204E+01 -.100E+02 -.132E+02 -.572E-02 0.159E-03 0.276E-02
0.238E+02 0.704E+02 0.627E+02 -.215E+02 -.847E+02 -.810E+02 -.233E+01 0.143E+02 0.183E+02 -.680E-02 -.390E-03 -.950E-03
0.187E+01 -.392E+02 0.691E+02 -.136E+01 0.506E+02 -.834E+02 -.464E+00 -.116E+02 0.142E+02 -.560E-02 -.955E-03 0.439E-02
0.356E+02 0.207E+02 -.832E+02 -.375E+02 -.318E+02 0.980E+02 0.183E+01 0.110E+02 -.148E+02 -.468E-02 0.743E-03 -.846E-03
0.434E+02 -.533E+02 0.821E+02 -.559E+02 0.654E+02 -.989E+02 0.125E+02 -.122E+02 0.167E+02 -.800E-02 -.822E-03 0.135E-02
0.568E+02 0.243E+02 -.856E+02 -.712E+02 -.300E+02 0.105E+03 0.145E+02 0.579E+01 -.193E+02 -.861E-02 -.786E-03 -.107E-02
-.105E+03 0.257E+02 0.811E+02 0.121E+03 -.268E+02 -.101E+03 -.164E+02 0.111E+01 0.196E+02 -.501E-02 -.918E-03 -.852E-02
-.259E+02 -.500E+01 -.136E+02 0.259E+02 0.106E+02 0.184E+02 -.426E-01 -.556E+01 -.490E+01 -.156E-02 0.545E-03 -.293E-02
0.959E+01 0.483E+02 0.669E+02 -.835E+01 -.601E+02 -.825E+02 -.122E+01 0.118E+02 0.157E+02 -.139E-02 -.643E-03 0.171E-02
0.370E+02 -.780E+01 0.465E+02 -.532E+02 0.123E+02 -.572E+02 0.163E+02 -.458E+01 0.107E+02 -.221E-02 0.181E-02 -.491E-02
0.486E+02 0.219E+02 -.875E+02 -.535E+02 -.324E+02 0.103E+03 0.488E+01 0.105E+02 -.154E+02 -.189E-02 -.972E-03 0.663E-03
0.650E+02 -.135E+02 0.645E+02 -.779E+02 0.180E+02 -.790E+02 0.129E+02 -.448E+01 0.146E+02 0.579E-03 0.127E-02 -.136E-02
0.416E+02 0.443E+02 -.577E+02 -.521E+02 -.537E+02 0.696E+02 0.105E+02 0.937E+01 -.118E+02 -.379E-03 0.149E-03 0.523E-03
-.314E+02 -.157E+02 -.632E+02 0.451E+02 0.222E+02 0.787E+02 -.137E+02 -.650E+01 -.154E+02 -.546E-02 -.668E-03 0.421E-02
-.402E+02 0.257E+02 0.707E+02 0.527E+02 -.292E+02 -.864E+02 -.126E+02 0.356E+01 0.157E+02 -.184E-02 -.829E-03 0.609E-02
-.248E+02 -.468E+02 -.428E+02 0.299E+02 0.585E+02 0.586E+02 -.519E+01 -.117E+02 -.159E+02 -.482E-02 -.306E-02 0.488E-02
-.452E+00 0.568E+02 0.493E+02 0.649E+01 -.692E+02 -.649E+02 -.603E+01 0.124E+02 0.156E+02 -.409E-02 0.317E-03 0.534E-03
0.290E+02 -.152E+02 0.618E+02 -.403E+02 0.211E+02 -.756E+02 0.114E+02 -.593E+01 0.137E+02 -.141E-02 0.468E-03 0.575E-02
0.325E+02 0.195E+02 -.558E+02 -.370E+02 -.284E+02 0.687E+02 0.459E+01 0.897E+01 -.130E+02 -.328E-02 -.129E-02 -.138E-02
0.720E+02 -.313E+02 0.862E+02 -.868E+02 0.386E+02 -.105E+03 0.147E+02 -.729E+01 0.189E+02 -.408E-02 0.184E-02 0.158E-02
0.464E+02 0.331E+02 -.660E+02 -.573E+02 -.404E+02 0.800E+02 0.108E+02 0.735E+01 -.141E+02 -.547E-02 0.428E-03 0.417E-03
-.847E+02 0.601E+01 0.756E+02 0.989E+02 -.747E+01 -.921E+02 -.143E+02 0.143E+01 0.164E+02 -.450E-02 -.625E-03 -.589E-02
-.580E+02 -.216E+02 -.279E+02 0.684E+02 0.275E+02 0.381E+02 -.104E+02 -.613E+01 -.101E+02 -.126E-02 0.835E-03 -.402E-02
-.173E+02 0.603E+02 0.604E+02 0.263E+02 -.758E+02 -.780E+02 -.899E+01 0.155E+02 0.176E+02 -.379E-04 0.534E-03 -.181E-02
0.669E+02 -.148E+02 0.476E+02 -.855E+02 0.183E+02 -.568E+02 0.186E+02 -.342E+01 0.921E+01 -.175E-02 -.943E-03 -.509E-02
-.227E+02 0.623E+01 -.648E+02 0.301E+02 -.181E+02 0.806E+02 -.732E+01 0.118E+02 -.158E+02 -.614E-03 0.120E-02 0.102E-02
0.557E+02 -.540E+02 0.574E+02 -.701E+02 0.633E+02 -.725E+02 0.143E+02 -.925E+01 0.151E+02 0.118E-02 -.854E-03 -.138E-02
0.524E+02 0.423E+02 -.710E+02 -.642E+02 -.518E+02 0.853E+02 0.117E+02 0.946E+01 -.143E+02 -.796E-04 0.490E-03 -.365E-03
-.620E+02 0.659E+02 0.526E+02 0.739E+02 -.806E+02 -.649E+02 -.119E+02 0.146E+02 0.123E+02 -.550E-03 -.225E-02 0.575E-02
0.116E+02 -.616E+02 -.565E+02 -.119E+02 0.743E+02 0.727E+02 0.335E+00 -.127E+02 -.163E+02 0.942E-04 0.192E-02 0.146E-02
-.111E+02 0.394E+02 0.756E+02 0.131E+02 -.527E+02 -.927E+02 -.206E+01 0.133E+02 0.171E+02 0.502E-02 0.364E-03 -.322E-02
-.551E+01 -.415E+02 0.830E+02 0.945E+01 0.530E+02 -.984E+02 -.396E+01 -.114E+02 0.155E+02 0.151E-02 -.668E-03 0.505E-03
0.783E+01 0.479E+02 -.687E+02 -.973E+01 -.605E+02 0.848E+02 0.185E+01 0.126E+02 -.160E+02 0.428E-02 -.349E-02 -.384E-02
0.358E+02 -.334E+02 0.724E+02 -.477E+02 0.417E+02 -.869E+02 0.119E+02 -.827E+01 0.145E+02 0.801E-02 -.246E-02 -.154E-02
0.484E+02 0.135E+02 -.632E+02 -.614E+02 -.158E+02 0.787E+02 0.129E+02 0.227E+01 -.156E+02 0.290E-02 -.171E-02 -.858E-03
-.432E+02 -.590E+02 -.755E+02 0.569E+02 0.715E+02 0.898E+02 -.138E+02 -.124E+02 -.143E+02 0.292E-02 -.211E-02 -.195E-02
-.197E+02 0.290E+02 0.466E+02 0.320E+02 -.408E+02 -.583E+02 -.123E+02 0.119E+02 0.117E+02 0.716E-04 -.164E-02 -.203E-02
-.128E+02 -.613E+02 -.784E+02 0.183E+02 0.728E+02 0.943E+02 -.547E+01 -.115E+02 -.161E+02 0.108E-02 -.244E-02 0.134E-03
0.292E+02 -.338E+02 0.441E+02 -.322E+02 0.426E+02 -.566E+02 0.310E+01 -.886E+01 0.125E+02 0.101E-02 -.936E-03 -.389E-03
-.822E+01 0.978E+02 -.751E+02 0.956E+01 -.113E+03 0.919E+02 -.131E+01 0.155E+02 -.166E+02 0.295E-02 -.159E-02 0.297E-02
0.364E+02 0.438E+02 0.289E+02 -.465E+02 -.482E+02 -.404E+02 0.101E+02 0.448E+01 0.115E+02 0.169E-02 -.133E-02 0.108E-02
0.280E+02 -.273E+02 -.638E+02 -.332E+02 0.412E+02 0.758E+02 0.515E+01 -.138E+02 -.118E+02 0.979E-03 -.123E-02 0.609E-03
-.462E+02 -.154E+02 -.410E+02 0.606E+02 0.130E+02 0.575E+02 -.144E+02 0.234E+01 -.165E+02 0.347E-02 0.154E-02 0.174E-02
-.625E+01 -.404E+02 0.854E+02 0.155E+02 0.436E+02 -.993E+02 -.934E+01 -.318E+01 0.139E+02 -.560E-03 0.712E-03 0.142E-02
-.791E+01 -.272E+02 -.470E+02 0.101E+02 0.381E+02 0.607E+02 -.214E+01 -.110E+02 -.136E+02 -.255E-03 -.348E-02 0.538E-03
-.341E+02 0.274E+02 0.829E+02 0.441E+02 -.356E+02 -.992E+02 -.100E+02 0.825E+01 0.163E+02 0.644E-02 -.137E-02 -.127E-02
0.299E+02 -.464E+02 0.575E+02 -.367E+02 0.593E+02 -.737E+02 0.686E+01 -.130E+02 0.161E+02 -.185E-02 -.174E-02 -.128E-02
0.220E+02 0.423E+02 -.332E+02 -.250E+02 -.537E+02 0.458E+02 0.296E+01 0.113E+02 -.127E+02 0.421E-02 0.249E-02 0.151E-02
0.758E+02 -.258E+02 0.733E+02 -.909E+02 0.338E+02 -.891E+02 0.150E+02 -.796E+01 0.158E+02 0.895E-02 -.321E-04 0.141E-04
-.358E+02 -.105E+01 -.837E+02 0.485E+02 0.453E+01 0.101E+03 -.128E+02 -.344E+01 -.169E+02 0.133E-02 -.294E-03 0.322E-03
-.218E+02 0.281E+02 0.697E+02 0.354E+02 -.297E+02 -.900E+02 -.135E+02 0.160E+01 0.204E+02 -.202E-02 -.568E-03 -.553E-04
0.565E+02 -.489E+01 -.390E+02 -.672E+02 0.140E+02 0.469E+02 0.107E+02 -.920E+01 -.790E+01 0.201E-03 0.173E-03 0.403E-04
-.257E+02 0.531E+02 0.616E+02 0.307E+02 -.661E+02 -.778E+02 -.495E+01 0.129E+02 0.162E+02 0.154E-02 -.483E-03 0.400E-03
0.613E+01 -.384E+02 0.608E+02 -.494E+01 0.521E+02 -.758E+02 -.121E+01 -.138E+02 0.149E+02 0.398E-04 0.215E-02 0.542E-03
0.281E+02 0.408E+02 -.747E+02 -.350E+02 -.523E+02 0.906E+02 0.698E+01 0.116E+02 -.159E+02 0.149E-02 0.592E-04 -.178E-02
0.420E+02 -.100E+02 0.654E+02 -.552E+02 0.145E+02 -.813E+02 0.133E+02 -.450E+01 0.159E+02 0.656E-03 0.226E-02 -.134E-02
0.542E+02 0.450E+02 -.658E+02 -.671E+02 -.546E+02 0.801E+02 0.130E+02 0.965E+01 -.143E+02 0.643E-03 0.126E-02 -.140E-02
-.483E+02 -.263E+02 -.720E+02 0.608E+02 0.354E+02 0.866E+02 -.125E+02 -.898E+01 -.146E+02 0.398E-02 -.243E-02 0.139E-02
-.387E+02 0.465E+02 0.734E+02 0.529E+02 -.540E+02 -.902E+02 -.142E+02 0.749E+01 0.169E+02 -.163E-02 -.204E-02 -.276E-03
-.375E+02 -.209E+02 -.906E+02 0.470E+02 0.309E+02 0.109E+03 -.951E+01 -.997E+01 -.182E+02 -.450E-03 0.170E-02 0.775E-03
-.325E+01 0.442E+02 0.682E+02 0.402E+01 -.547E+02 -.827E+02 -.798E+00 0.105E+02 0.145E+02 0.391E-02 0.138E-02 0.161E-02
0.125E+02 -.330E+02 0.667E+02 -.131E+02 0.429E+02 -.805E+02 0.617E+00 -.996E+01 0.137E+02 -.719E-03 0.280E-02 0.126E-02
0.130E+02 0.414E+02 -.779E+02 -.182E+02 -.524E+02 0.960E+02 0.526E+01 0.111E+02 -.181E+02 0.339E-02 0.314E-03 -.210E-03
0.272E+02 -.543E+02 0.446E+02 -.387E+02 0.680E+02 -.552E+02 0.114E+02 -.137E+02 0.107E+02 0.502E-02 0.308E-02 0.965E-03
0.497E+02 0.269E+02 -.680E+02 -.644E+02 -.331E+02 0.840E+02 0.148E+02 0.619E+01 -.160E+02 0.169E-03 0.153E-02 0.175E-02
-.489E+02 -.113E+02 -.772E+02 0.644E+02 0.136E+02 0.953E+02 -.155E+02 -.238E+01 -.182E+02 0.136E-02 0.189E-02 0.107E-02
-.944E+01 0.352E+02 0.736E+02 0.219E+02 -.439E+02 -.895E+02 -.124E+02 0.869E+01 0.159E+02 -.119E-02 0.158E-02 0.169E-02
0.177E+02 -.433E+02 -.785E+02 -.190E+02 0.566E+02 0.962E+02 0.135E+01 -.135E+02 -.176E+02 0.834E-03 0.147E-02 -.113E-02
-.214E+02 0.373E+02 0.763E+02 0.253E+02 -.511E+02 -.939E+02 -.387E+01 0.137E+02 0.176E+02 0.209E-03 0.151E-02 -.277E-02
0.119E+02 -.532E+02 0.708E+02 -.139E+02 0.651E+02 -.883E+02 0.209E+01 -.119E+02 0.174E+02 0.298E-03 -.122E-02 -.150E-03
-.971E+01 0.951E+01 -.629E+02 0.119E+02 -.220E+02 0.816E+02 -.206E+01 0.125E+02 -.187E+02 0.136E-02 0.217E-02 -.422E-03
0.294E+02 -.441E+02 0.458E+02 -.406E+02 0.503E+02 -.577E+02 0.112E+02 -.625E+01 0.119E+02 -.301E-03 -.257E-03 -.135E-02
0.422E+02 0.118E+02 -.668E+02 -.542E+02 -.181E+02 0.811E+02 0.121E+02 0.623E+01 -.144E+02 0.893E-03 0.106E-03 -.173E-02
-.223E+02 -.329E+02 -.491E+02 0.351E+02 0.443E+02 0.605E+02 -.128E+02 -.114E+02 -.115E+02 0.236E-02 0.173E-02 -.494E-03
0.175E+01 0.449E+02 0.486E+02 0.818E+01 -.561E+02 -.597E+02 -.995E+01 0.111E+02 0.111E+02 -.112E-02 0.154E-02 -.930E-03
-.237E+02 -.483E+02 -.531E+02 0.254E+02 0.578E+02 0.661E+02 -.160E+01 -.938E+01 -.130E+02 0.427E-02 0.529E-02 0.381E-02
-.642E+02 0.336E+02 0.437E+02 0.736E+02 -.445E+02 -.576E+02 -.945E+01 0.111E+02 0.138E+02 -.283E-02 0.129E-02 -.387E-02
0.242E+01 -.495E+02 0.815E+02 -.603E+01 0.616E+02 -.972E+02 0.358E+01 -.121E+02 0.157E+02 0.469E-02 0.119E-02 0.474E-02
-.158E+02 0.541E+02 -.697E+02 0.133E+02 -.661E+02 0.853E+02 0.256E+01 0.120E+02 -.156E+02 -.131E-03 -.271E-02 -.758E-02
0.338E+02 -.289E+02 0.674E+02 -.460E+02 0.360E+02 -.817E+02 0.122E+02 -.711E+01 0.142E+02 -.402E-02 -.279E-03 0.182E-02
0.255E+02 0.423E+02 -.497E+02 -.367E+02 -.523E+02 0.626E+02 0.113E+02 0.100E+02 -.129E+02 0.581E-02 -.135E-02 -.732E-03
-.101E+03 -.517E+02 -.690E+02 0.117E+03 0.638E+02 0.826E+02 -.160E+02 -.121E+02 -.134E+02 0.699E-03 -.824E-03 -.910E-02
-.462E+02 0.210E+02 0.553E+02 0.592E+02 -.288E+02 -.696E+02 -.130E+02 0.791E+01 0.144E+02 0.552E-02 -.101E-02 -.523E-02
-.122E+02 -.523E+02 -.768E+02 0.133E+02 0.637E+02 0.916E+02 -.109E+01 -.114E+02 -.147E+02 0.593E-03 -.164E-02 -.343E-02
-.904E+01 -.294E+02 0.483E+02 0.863E+01 0.401E+02 -.626E+02 0.474E+00 -.108E+02 0.143E+02 0.271E-02 -.177E-02 -.363E-02
-.252E+02 0.846E+02 -.639E+02 0.290E+02 -.977E+02 0.787E+02 -.374E+01 0.132E+02 -.147E+02 -.303E-03 -.947E-03 0.671E-02
0.290E+02 0.161E+02 0.406E+02 -.405E+02 -.158E+02 -.537E+02 0.115E+02 -.285E+00 0.131E+02 -.181E-02 -.445E-03 0.109E-02
0.164E+02 -.868E+01 -.868E+02 -.258E+02 0.168E+02 0.103E+03 0.939E+01 -.812E+01 -.156E+02 0.749E-03 -.126E-02 0.124E-02
-.664E+02 -.367E+02 -.615E+02 0.800E+02 0.383E+02 0.799E+02 -.136E+02 -.155E+01 -.184E+02 0.882E-05 0.322E-02 0.645E-02
-.384E+02 -.322E+02 0.104E+03 0.508E+02 0.328E+02 -.122E+03 -.124E+02 -.603E+00 0.174E+02 0.211E-02 0.209E-02 0.485E-02
-.318E+02 -.322E+02 -.534E+02 0.373E+02 0.431E+02 0.686E+02 -.554E+01 -.108E+02 -.152E+02 0.573E-02 -.210E-02 0.457E-02
0.950E+01 0.554E+02 0.748E+02 -.168E+02 -.683E+02 -.897E+02 0.727E+01 0.128E+02 0.149E+02 0.171E-02 -.937E-03 -.502E-02
-.884E+00 -.276E+02 0.620E+02 -.720E+00 0.375E+02 -.753E+02 0.164E+01 -.100E+02 0.132E+02 0.549E-02 -.237E-02 0.414E-02
-.389E+02 0.366E+02 -.508E+02 0.442E+02 -.485E+02 0.637E+02 -.524E+01 0.118E+02 -.129E+02 0.131E-03 -.549E-03 -.491E-02
0.360E+02 -.322E+01 0.840E+02 -.489E+02 0.417E+01 -.101E+03 0.130E+02 -.926E+00 0.165E+02 -.107E-02 -.167E-02 0.245E-02
0.352E+02 -.594E+00 -.615E+02 -.488E+02 0.735E+00 0.787E+02 0.136E+02 -.173E+00 -.172E+02 0.793E-02 -.216E-02 -.250E-03
-.648E+02 0.115E+02 -.827E+02 0.807E+02 -.101E+02 0.997E+02 -.158E+02 -.134E+01 -.170E+02 0.152E-02 0.990E-04 -.794E-02
-.475E+02 0.358E+02 0.653E+02 0.613E+02 -.429E+02 -.805E+02 -.139E+02 0.718E+01 0.152E+02 0.590E-02 -.745E-03 -.362E-02
0.153E+02 -.304E+02 -.733E+02 -.219E+02 0.439E+02 0.889E+02 0.666E+01 -.135E+02 -.157E+02 0.188E-02 -.141E-03 -.199E-02
-.255E+02 0.491E+02 0.606E+02 0.279E+02 -.593E+02 -.761E+02 -.238E+01 0.102E+02 0.155E+02 -.370E-03 -.194E-02 0.427E-02
-.206E+02 -.401E+02 0.703E+02 0.231E+02 0.540E+02 -.867E+02 -.250E+01 -.140E+02 0.163E+02 0.220E-02 0.226E-02 -.271E-02
0.326E+02 0.337E+02 -.960E+02 -.436E+02 -.437E+02 0.114E+03 0.110E+02 0.100E+02 -.180E+02 0.468E-03 -.223E-02 0.350E-02
0.139E+02 -.485E+02 0.365E+02 -.232E+02 0.633E+02 -.457E+02 0.933E+01 -.148E+02 0.925E+01 -.133E-02 -.205E-03 -.144E-02
0.249E+02 0.376E+02 -.672E+02 -.372E+02 -.457E+02 0.807E+02 0.123E+02 0.803E+01 -.135E+02 -.410E-03 0.466E-03 -.782E-03
-.532E+02 -.903E+01 -.631E+02 0.654E+02 0.146E+02 0.781E+02 -.123E+02 -.554E+01 -.149E+02 0.162E-02 -.124E-02 0.773E-02
-.492E+02 0.361E+02 0.576E+02 0.610E+02 -.417E+02 -.714E+02 -.118E+02 0.561E+01 0.138E+02 0.399E-02 -.230E-02 0.459E-02
-.579E+02 -.344E+02 -.405E+02 0.672E+02 0.454E+02 0.544E+02 -.929E+01 -.110E+02 -.139E+02 0.524E-02 -.309E-02 0.438E-02
-.182E+02 0.286E+02 0.540E+02 0.171E+02 -.378E+02 -.650E+02 0.120E+01 0.903E+01 0.110E+02 0.113E-02 -.900E-03 -.544E-03
0.517E+02 -.203E+02 0.622E+02 -.711E+02 0.244E+02 -.769E+02 0.195E+02 -.423E+01 0.146E+02 0.409E-02 0.297E-02 0.342E-02
0.478E+02 0.889E+01 -.626E+02 -.661E+02 -.120E+02 0.771E+02 0.183E+02 0.305E+01 -.146E+02 0.259E-02 0.172E-02 -.342E-02
0.185E+02 -.417E+02 0.372E+02 -.265E+02 0.525E+02 -.448E+02 0.791E+01 -.108E+02 0.749E+01 -.130E-02 0.268E-02 0.398E-02
0.668E+01 0.463E+02 -.292E+02 -.140E+02 -.601E+02 0.346E+02 0.726E+01 0.139E+02 -.542E+01 0.513E-02 0.261E-02 0.359E-02
-.647E+02 0.460E+01 -.788E+02 0.783E+02 -.699E+01 0.971E+02 -.136E+02 0.243E+01 -.183E+02 0.427E-03 0.666E-03 -.617E-02
-.476E+02 0.121E+02 0.801E+02 0.614E+02 -.158E+02 -.971E+02 -.140E+02 0.370E+01 0.170E+02 0.499E-02 0.107E-02 -.109E-02
0.348E+01 -.525E+02 -.826E+02 -.743E+01 0.668E+02 0.100E+03 0.394E+01 -.144E+02 -.174E+02 0.742E-03 0.143E-02 -.324E-02
-.451E+02 0.580E+02 0.662E+02 0.547E+02 -.739E+02 -.835E+02 -.962E+01 0.158E+02 0.174E+02 -.882E-03 0.294E-03 -.199E-03
-.108E+02 -.607E+02 0.669E+02 0.108E+02 0.733E+02 -.849E+02 0.714E-01 -.126E+02 0.179E+02 0.111E-02 -.559E-03 -.387E-02
-.521E+00 0.179E+02 -.698E+02 -.190E+01 -.309E+02 0.880E+02 0.244E+01 0.130E+02 -.181E+02 -.247E-04 0.309E-02 0.294E-02
0.199E+02 -.102E+03 0.379E+02 -.280E+02 0.122E+03 -.443E+02 0.805E+01 -.209E+02 0.650E+01 -.177E-02 0.103E-04 -.114E-02
0.295E+02 0.208E+02 -.450E+02 -.390E+02 -.272E+02 0.550E+02 0.958E+01 0.640E+01 -.994E+01 -.162E-02 0.495E-03 -.218E-02
-.888E+02 0.565E+02 0.578E+02 0.105E+03 -.700E+02 -.712E+02 -.166E+02 0.134E+02 0.133E+02 0.143E-02 -.880E-03 0.143E-02
-.301E+01 -.155E+01 0.749E+01 0.110E+01 0.419E+01 -.618E+01 0.178E+01 -.259E+01 -.123E+01 -.391E-02 0.242E-04 -.449E-02
0.154E+00 -.842E+01 0.133E+02 0.296E+01 0.104E+02 -.122E+02 -.303E+01 -.193E+01 -.107E+01 -.334E-03 0.411E-04 0.196E-02
0.121E+02 0.634E+01 -.218E+02 -.142E+02 -.879E+01 0.203E+02 0.208E+01 0.241E+01 0.144E+01 -.157E-02 0.778E-03 -.236E-02
0.377E+01 0.193E+01 -.149E+02 -.555E+01 -.500E+01 0.138E+02 0.159E+01 0.295E+01 0.974E+00 -.986E-03 -.337E-03 -.160E-02
0.318E+01 0.604E+01 -.139E+02 -.395E+01 -.971E+01 0.134E+02 0.762E+00 0.365E+01 0.460E+00 -.261E-02 0.206E-03 0.208E-02
0.351E+01 -.155E+01 0.171E+02 -.363E+00 0.336E+01 -.161E+02 -.308E+01 -.168E+01 -.928E+00 0.109E-02 -.646E-03 0.123E-02
0.363E+01 -.158E+01 -.897E+01 -.223E+01 0.412E+01 0.785E+01 -.134E+01 -.242E+01 0.103E+01 0.730E-04 -.400E-03 0.819E-03
-.645E+01 -.129E+02 0.142E+02 0.900E+01 0.150E+02 -.130E+02 -.243E+01 -.199E+01 -.122E+01 -.440E-03 0.463E-03 0.267E-02
-.103E+02 -.414E+01 -.160E+02 0.921E+01 0.193E+01 0.150E+02 0.107E+01 0.233E+01 0.865E+00 0.854E-03 0.126E-03 0.311E-02
0.251E+01 0.388E+02 -.451E+01 -.267E+01 -.440E+02 0.597E+01 0.144E+00 0.514E+01 -.149E+01 -.784E-03 -.124E-04 -.105E-02
0.460E+02 -.468E+00 -.336E+01 -.513E+02 0.145E+00 0.445E+01 0.518E+01 0.286E+00 -.117E+01 -.506E-04 0.133E-03 0.667E-03
0.483E+00 -.435E+02 -.296E+01 0.953E-01 0.487E+02 0.223E+01 -.642E+00 -.523E+01 0.822E+00 -.450E-03 0.273E-04 -.488E-03
0.281E+01 -.416E+02 0.399E+01 -.284E+01 0.467E+02 -.541E+01 0.491E-01 -.510E+01 0.148E+01 -.292E-03 -.446E-03 -.361E-03
0.147E+02 -.368E+02 0.118E+02 -.156E+02 0.415E+02 -.140E+02 0.969E+00 -.473E+01 0.224E+01 -.397E-03 0.758E-04 0.580E-03
0.459E+02 -.237E+01 -.343E+01 -.510E+02 0.222E+01 0.485E+01 0.508E+01 0.901E-01 -.151E+01 0.511E-03 -.964E-04 0.132E-03
-.734E+00 0.422E+02 0.596E+01 0.712E+00 -.474E+02 -.723E+01 -.176E-01 0.524E+01 0.132E+01 0.611E-04 -.509E-03 0.176E-05
0.452E+02 0.125E+01 0.412E+00 -.505E+02 -.176E+01 0.351E+00 0.529E+01 0.542E+00 -.830E+00 0.282E-03 0.112E-03 0.651E-03
0.907E+01 -.361E+02 0.451E+01 -.952E+01 0.410E+02 -.631E+01 0.463E+00 -.504E+01 0.187E+01 0.157E-03 0.365E-04 0.826E-03
-.180E+02 -.436E+01 0.372E+02 0.211E+02 0.441E+01 -.417E+02 -.300E+01 -.952E-01 0.450E+01 -.117E-02 0.107E-03 -.772E-03
-.525E+01 0.122E+02 0.361E+02 0.583E+01 -.151E+02 -.406E+02 -.507E+00 0.296E+01 0.451E+01 0.177E-04 0.700E-04 0.457E-03
-.109E+02 0.108E+02 -.396E+02 0.137E+02 -.119E+02 0.441E+02 -.277E+01 0.102E+01 -.453E+01 -.309E-03 0.280E-03 -.626E-03
-.157E+02 0.175E+01 -.374E+02 0.188E+02 -.186E+01 0.420E+02 -.312E+01 0.180E-01 -.446E+01 -.123E-03 -.318E-04 -.578E-03
-.175E+02 -.939E+01 -.340E+02 0.208E+02 0.107E+02 0.381E+02 -.328E+01 -.138E+01 -.406E+01 -.939E-03 0.114E-03 0.335E-03
-.262E+01 0.152E+02 0.363E+02 0.279E+01 -.182E+02 -.410E+02 -.114E+00 0.292E+01 0.460E+01 0.166E-03 -.717E-04 0.430E-03
0.168E+02 -.607E+01 -.355E+02 -.199E+02 0.628E+01 0.402E+02 0.308E+01 -.123E+00 -.456E+01 -.426E-03 0.309E-04 0.348E-03
-.851E+01 0.111E+02 0.391E+02 0.962E+01 -.140E+02 -.436E+02 -.102E+01 0.291E+01 0.450E+01 -.296E-03 0.300E-03 0.568E-03
-.179E+02 -.304E+01 -.376E+02 0.210E+02 0.368E+01 0.421E+02 -.315E+01 -.669E+00 -.442E+01 0.763E-04 -.828E-04 0.734E-03
-----------------------------------------------------------------------------------------------
-.878E+01 0.153E+02 -.333E+01 -.253E-11 0.264E-12 -.291E-12 0.875E+01 -.152E+02 0.335E+01 0.530E-02 -.402E-02 0.265E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44243 1.30721 0.04937 -0.129635 -0.026555 -0.001315
4.07263 1.03399 5.48165 -0.093746 0.018096 0.057886
1.11852 3.84143 1.84330 0.043615 -0.133329 -0.001280
3.60094 3.51003 3.65068 0.003157 -0.088591 0.028229
1.62373 1.28781 7.35399 -0.038766 -0.127086 -0.006578
3.90596 0.82983 12.93452 0.012403 -0.007969 0.015657
0.96036 3.89129 9.07941 -0.055884 -0.168178 -0.038194
3.37689 3.49474 11.00218 -0.109099 -0.091659 -0.075944
1.60026 6.33498 -0.00734 -0.017542 0.128141 0.025632
4.04929 6.07266 5.36975 -0.016958 -0.017234 0.032448
0.97555 8.74514 1.88568 -0.012995 -0.005678 0.024801
3.44071 8.48000 3.60460 -0.031995 0.020916 -0.012329
1.35288 6.47754 7.23437 0.000474 -0.006434 -0.026763
4.00372 5.86527 12.84621 0.054409 0.013276 -0.003806
0.88312 8.79691 9.24755 -0.020653 0.002375 -0.058094
3.43037 8.30396 11.00246 0.045014 -0.070723 -0.097972
1.36194 11.23306 0.09184 0.033680 0.085094 -0.071965
4.07015 10.89895 5.48743 0.037910 0.158403 0.132827
0.77577 13.65633 1.97129 0.050661 0.006618 0.094873
3.40658 13.28542 3.62579 0.038256 0.024574 0.042985
1.43185 11.31074 7.42644 0.134872 0.158663 -0.082473
4.02247 10.75633 12.85066 -0.005361 0.081200 0.031009
1.15611 13.70175 9.34954 0.058197 -0.056987 -0.014073
3.70191 13.12915 11.02227 0.024627 0.045164 -0.013397
6.39845 1.40380 0.04901 0.036223 0.008777 0.050508
8.86162 1.06510 5.53977 0.000748 -0.045684 -0.064147
6.01117 3.94831 1.79528 0.005796 -0.039696 0.072391
8.44143 3.47858 3.66652 0.014760 -0.051404 0.099211
6.47734 1.47462 7.39050 -0.013216 0.013486 0.016572
8.75204 0.86488 12.87442 -0.039645 -0.054515 -0.014310
5.85212 4.05613 9.10333 0.045332 -0.018143 0.037908
8.25532 3.56276 11.01910 -0.019019 -0.126415 -0.089168
6.42249 6.40299 14.63037 -0.006773 0.046281 -0.098674
9.00164 5.89281 5.52109 -0.048273 0.055690 -0.055211
5.84680 8.77938 1.78241 -0.079014 0.041264 0.059071
8.43204 8.31311 3.68833 0.013109 -0.037684 -0.009783
6.44629 6.45958 7.16637 -0.014391 0.032490 -0.084355
8.92722 5.89412 12.89389 -0.039863 -0.028265 -0.080212
5.90715 8.77795 9.16511 -0.027817 0.061026 -0.064260
8.33467 8.25244 10.99529 -0.004415 0.032269 -0.062268
6.46755 11.21246 0.03634 -0.065218 0.059858 0.019942
8.88889 10.80270 5.55560 0.048128 0.133112 0.010192
5.82421 13.69950 1.87670 -0.015226 0.014410 0.008824
8.16179 13.32535 3.83384 -0.029123 0.039151 -0.019914
6.49217 11.21553 7.37685 -0.132076 0.033587 -0.130616
8.83126 10.68855 12.83092 0.042203 0.024765 -0.038337
6.06846 13.69678 9.16762 -0.023307 -0.052121 0.014652
8.49525 13.14425 11.03878 -0.054989 0.022668 -0.066638
11.18134 1.37781 -0.02728 0.021480 -0.072115 -0.021259
13.63848 0.89600 5.48929 0.141303 -0.123141 0.027691
10.89359 3.85350 1.81266 -0.077009 -0.118945 0.044911
13.35660 3.38076 3.64918 0.017150 -0.155581 0.105824
11.32922 1.53601 7.35730 0.132160 -0.057153 -0.000791
13.66089 0.92708 12.96765 0.020127 0.052696 0.112127
10.77927 4.02827 9.18949 -0.051467 -0.024986 0.096609
13.23670 3.56168 11.00976 0.000016 -0.046937 -0.023056
11.39862 6.34348 0.02214 0.029800 0.040162 0.074999
13.71909 5.87549 5.47731 -0.048614 -0.000235 -0.054594
10.81447 8.83860 1.85276 0.000167 -0.012292 0.087849
13.22350 8.34006 3.68616 0.009824 0.028147 0.024893
11.38362 6.42898 7.37148 -0.044929 -0.035042 0.033717
13.85561 5.96194 12.88545 0.000249 -0.010268 -0.057862
10.78233 8.83989 9.19946 -0.030466 0.045661 -0.027333
13.17482 8.47441 11.15023 0.007226 -0.056474 -0.050309
11.09124 11.30366 0.00140 -0.050748 0.045339 0.059987
13.74368 10.77635 5.58091 -0.004801 0.061911 -0.068874
10.46505 13.64394 1.80622 0.032946 0.023334 0.068540
12.92249 13.23308 3.74346 0.055015 0.161744 0.102655
11.31856 11.24685 7.38408 0.084761 0.054454 0.037953
13.71836 10.90517 12.90413 0.016312 0.072435 -0.067633
10.94767 13.73397 9.16268 0.076502 0.035944 -0.021615
13.43227 13.28745 11.08142 -0.070952 0.068979 0.059960
1.06774 0.38910 1.33298 0.020819 0.090737 -0.036924
4.02226 2.03935 4.20964 -0.019548 0.100277 -0.037711
1.36292 2.82926 0.58896 0.021413 0.185112 0.091697
3.78487 4.52839 4.90744 -0.050413 0.034769 0.051621
4.47395 3.85353 2.31873 0.068935 0.049469 0.048852
2.05762 3.50127 3.13569 -0.051834 0.028147 -0.050802
3.10793 1.50411 6.70150 0.122295 0.022441 -0.070036
1.77424 0.30788 8.67048 0.018786 0.049453 0.033385
1.17200 2.71568 7.97192 -0.094493 0.156672 0.083597
3.70399 4.34447 12.35494 -0.012736 0.056003 0.044994
4.42027 3.76132 9.78135 -0.139703 0.019651 0.006626
1.93504 3.91515 10.37092 0.034151 -0.002377 0.072542
2.92923 0.93129 -0.47800 0.174444 -0.055420 -0.054003
0.47387 1.15409 13.45965 0.015679 -0.008908 0.058253
1.40789 5.31263 1.23523 -0.023192 -0.001750 0.083947
3.81382 6.95411 4.01261 0.010344 0.003314 -0.003623
1.29796 7.80534 0.60769 0.045698 -0.135746 -0.064781
3.70363 9.40013 4.93781 -0.055433 -0.100988 -0.018196
4.27695 8.94664 2.27694 0.006561 0.001918 -0.023645
1.86802 8.47677 3.21613 -0.015396 0.022987 -0.031586
0.55419 6.14041 5.84502 0.048511 0.017431 0.015653
1.15156 5.27067 8.29219 -0.002240 0.012180 -0.035460
3.75019 6.80656 11.54645 0.020055 0.014147 -0.011603
0.71477 7.77761 7.99700 0.027131 -0.069286 0.000573
3.60036 9.27232 12.30754 -0.042512 0.033118 0.052757
4.37717 8.65265 9.71005 -0.017075 0.016258 0.057925
1.91784 8.32199 10.41249 -0.026309 -0.012337 0.006630
3.12488 6.26007 14.15812 -0.059255 0.012620 -0.023315
0.65759 6.06189 13.42294 0.017012 -0.024765 0.034822
1.28962 10.24719 1.37787 -0.022430 -0.038405 0.022860
3.88040 11.82586 4.14965 0.004442 0.007188 -0.031762
0.75733 12.63098 0.71525 0.038495 -0.021182 -0.083892
3.61856 14.30654 4.88983 0.067668 0.040175 -0.077937
4.24886 13.65929 2.28795 -0.019174 -0.039310 -0.020435
1.84758 13.28861 3.15373 -0.044279 -0.003261 -0.057288
0.55369 11.00492 6.08011 -0.059667 -0.040782 -0.047968
1.40198 10.18007 8.58520 0.008526 -0.178499 0.107124
4.08937 11.61494 11.44348 0.051376 -0.020757 -0.010764
0.82863 12.63976 8.17109 -0.027994 0.024275 -0.008155
3.97148 14.01130 12.37289 0.006741 -0.025141 -0.025897
4.53940 13.64534 9.72247 -0.030097 -0.034243 0.053388
2.14469 13.18262 10.53930 -0.013116 -0.039654 -0.015162
0.48037 10.69791 13.55164 0.044289 -0.001384 -0.011556
6.10461 0.47948 1.35101 -0.003459 0.033040 -0.083022
8.70116 1.95640 4.18340 -0.036308 0.028368 0.027912
6.29670 2.94090 0.55675 -0.026201 -0.017913 0.028650
8.67667 4.39706 4.98790 -0.035696 0.013064 0.034399
9.38008 3.86218 2.40426 0.051281 0.017340 0.010625
6.92283 3.65715 3.11443 -0.065871 -0.023654 -0.013573
7.98855 1.56772 6.81199 -0.107319 0.040670 0.051182
5.55776 0.96067 6.14198 0.029667 0.053590 0.034983
6.40857 0.47966 8.68416 0.000214 0.104597 -0.136013
6.09602 2.94391 7.94407 0.052474 -0.069545 0.008778
8.62889 4.37156 12.39010 0.030267 0.090242 0.112502
9.32860 3.70077 9.80206 -0.029597 0.013870 -0.033096
6.89782 4.14713 10.33065 -0.088386 0.006376 0.108747
7.89866 1.08391 -0.47467 -0.023311 -0.014394 0.014157
5.39609 1.20291 13.50017 -0.083710 -0.013070 -0.015430
6.27426 5.43352 1.20153 0.011831 -0.049480 0.063287
8.96881 6.86634 4.23016 -0.003756 0.034427 -0.009516
5.96704 7.87804 0.41552 0.014439 -0.080480 -0.043509
8.59531 9.33003 4.96005 0.002461 -0.086590 -0.072079
9.27059 8.77778 2.36609 -0.051459 -0.044410 -0.022489
8.01557 6.26403 6.77375 -0.066097 0.039227 0.019283
5.63864 6.23936 5.76916 0.042658 -0.032820 0.029122
5.88490 5.47156 8.31804 -0.005353 -0.045198 0.080534
8.74642 6.78459 11.54055 0.014799 -0.041845 0.019117
6.19744 7.94417 7.79205 -0.019441 -0.042582 -0.038327
8.41635 9.21204 12.30688 0.038174 0.063726 0.051703
9.24926 8.65363 9.70886 0.041300 -0.005829 0.015369
6.81396 8.28229 10.41870 0.022433 0.022872 -0.014314
7.96645 6.37208 14.11866 -0.023603 0.031784 0.020736
5.55274 5.95148 13.33294 -0.018119 -0.005131 0.060805
6.39742 10.25396 1.34979 0.000726 -0.016573 -0.019026
8.54390 11.83402 4.34349 -0.020168 0.000024 0.019453
6.11721 12.70019 0.62307 0.018961 -0.114335 -0.155499
8.38125 14.29082 5.12650 0.059578 0.051340 -0.004353
9.04976 13.80697 2.56789 -0.031202 -0.025611 0.067309
6.63062 13.35912 3.25814 0.086952 -0.000320 -0.005331
8.04067 11.06880 6.92500 0.050618 -0.046711 -0.076199
5.62316 10.84056 6.03903 0.032924 0.007264 0.003716
6.16728 10.32380 8.70297 -0.021002 -0.102545 0.080240
8.75852 11.61443 11.49150 0.019581 -0.050113 0.002443
6.21828 12.75120 7.85547 0.037110 -0.041618 -0.052478
8.67359 14.02464 12.39125 0.107444 0.028965 0.019197
9.46427 13.59860 9.81069 -0.009755 0.003318 0.012643
6.98604 13.27756 10.43783 0.108877 -0.028172 0.022832
7.93410 11.22230 14.07897 0.018945 -0.042258 -0.082740
5.50129 10.70813 13.55171 -0.032587 -0.062634 0.000403
10.86478 0.36371 1.19725 0.039786 0.067190 -0.012279
13.72583 1.90250 4.20766 -0.052489 0.235079 -0.112422
10.95326 2.88390 0.51082 -0.017730 0.058653 0.055785
13.47441 4.35897 4.94741 0.036020 0.106176 0.043897
14.32007 3.78440 2.40111 0.084954 0.007631 -0.045253
11.84815 3.38004 3.03628 0.054703 0.021100 0.074982
12.84929 1.52017 6.77566 -0.148134 -0.003071 0.146577
10.38853 1.10961 6.09387 -0.012177 0.076304 0.041237
11.16667 0.53324 8.63974 0.013495 -0.005033 0.051415
11.04337 3.02995 7.93086 0.062604 -0.004672 0.057337
13.63814 4.45223 12.31136 0.001916 0.081509 0.069624
14.20713 3.73702 9.71800 -0.051180 0.046648 -0.049698
11.76902 3.98682 10.46532 -0.060327 0.022265 0.081443
12.74591 1.19087 -0.43605 -0.023175 0.039834 0.006184
10.30457 1.14693 13.33261 0.050732 0.044510 0.051965
11.27389 5.33095 1.28638 -0.006043 0.087173 -0.047093
13.30201 6.81672 4.22477 0.002487 0.003162 -0.033647
11.06700 7.81169 0.62372 0.039931 -0.135096 -0.092060
13.61075 9.29130 4.94651 -0.008232 -0.063483 -0.008039
14.16267 8.57110 2.37313 -0.017654 0.019323 -0.026695
11.70416 8.59060 3.18805 -0.025873 -0.034987 -0.015077
12.91144 6.18431 6.87205 0.015332 -0.028000 -0.011581
10.50979 5.99164 6.08439 -0.013286 0.005082 -0.049391
10.92204 5.54433 8.64562 -0.019013 0.010542 -0.041655
13.57672 6.97620 11.64322 0.041765 0.059261 -0.018098
11.14393 7.96172 7.86892 0.002613 -0.058925 -0.089290
13.17130 9.43366 12.46530 -0.009686 -0.012162 -0.020926
14.17521 8.99438 9.98127 0.051528 0.026684 0.008686
11.68814 8.46184 10.49305 0.059827 -0.020636 -0.028296
12.91762 6.28590 14.17080 -0.097848 -0.002505 0.030683
10.43507 5.98369 13.48758 0.056868 -0.001093 0.018546
11.16745 10.29959 1.27489 -0.022297 0.044097 -0.029508
13.30897 11.80133 4.39720 0.093453 -0.091723 -0.005688
10.28002 12.62196 0.56024 0.082515 -0.101071 -0.101380
12.80480 14.30912 4.95862 0.013317 -0.091962 -0.088545
14.05037 13.69563 2.67127 -0.047014 -0.029745 -0.009275
11.53574 13.10466 2.91025 -0.010978 0.030198 -0.042053
12.85280 10.95502 6.93276 -0.033903 0.030831 0.009266
10.43641 10.93689 6.05049 -0.118458 -0.029201 -0.088003
10.95923 10.38447 8.71663 -0.004055 -0.108922 0.001488
13.81989 11.76378 11.48517 -0.012270 -0.054227 0.064363
11.12999 12.79727 7.84832 0.017659 -0.031490 -0.024813
13.46396 14.09445 12.50248 0.025024 -0.062446 -0.024710
14.46144 14.02260 10.06269 -0.010847 -0.007946 0.038176
11.97497 13.35898 10.36931 0.017398 -0.041239 0.046888
10.34131 10.65671 13.42916 -0.062339 -0.001650 -0.032944
0.61875 0.45410 6.02874 -0.138225 0.052827 0.075166
3.18907 1.73730 11.49766 0.081081 0.097646 0.029724
3.12362 6.75838 6.82391 -0.049193 -0.042477 -0.059060
3.14819 11.67454 6.89449 -0.190229 -0.112453 -0.202998
3.00457 11.63796 14.13301 -0.011688 -0.014776 -0.093861
7.97678 1.81230 11.49090 0.072288 0.131551 0.101634
6.70474 7.97903 3.19500 0.072066 0.115838 -0.089221
13.01394 1.80488 11.48913 0.114761 0.109932 -0.021486
12.74937 11.81179 14.18626 -0.035494 0.118398 -0.056303
0.59055 14.12282 6.33968 -0.017530 0.021961 -0.032647
2.11451 1.67825 11.75039 -0.049094 -0.036157 -0.080823
3.25476 7.84110 6.64522 -0.064475 0.002849 0.093336
3.12862 12.73271 6.57684 0.011582 0.008584 0.064185
2.78060 12.60961 13.65525 0.044117 -0.022234 0.069820
6.91934 1.79587 11.81496 -0.019890 -0.055116 -0.096757
6.71644 6.91290 2.91615 -0.039223 -0.016096 0.048803
11.93079 1.69125 11.67259 -0.018927 0.028029 -0.066608
12.63361 12.83754 13.79445 0.015778 -0.162830 0.072883
1.23156 0.48355 5.11782 0.028581 -0.042135 -0.053639
3.30333 1.12521 10.59041 0.071400 0.036706 -0.011375
3.69361 6.54469 7.74028 0.017466 -0.080344 0.017557
3.78174 11.65863 7.78770 0.033880 -0.086782 0.152641
3.67822 11.90388 0.23412 -0.024790 -0.034743 0.020577
8.01071 1.21617 10.57097 0.054647 -0.043315 -0.098749
6.08424 8.02630 4.09406 -0.021244 0.087337 0.119971
13.22335 1.20980 10.58831 0.085417 0.055376 0.020308
13.37878 11.92724 0.34951 -0.004396 -0.028603 0.070985
-----------------------------------------------------------------------------------
total drift: -0.021019 0.040922 0.020691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.8831573583 eV
energy without entropy= -1774.0765085636 energy(sigma->0) = -1773.94760776
d Force = 0.4042466E-01[ 0.129E-01, 0.679E-01] d Energy = 0.4042187E-01 0.279E-05
d Force =-0.3148279E+01[-0.297E+01,-0.333E+01] d Ewald =-0.3148337E+01 0.585E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.040422 1 .order -0.040425 -0.067947 -0.012903
(g-gl).g = 0.168E+00 g.g = 0.182E+00 gl.gl = 0.167E+00
g(Force) = 0.182E+00 g(Stress)= 0.000E+00 ortho = 0.752E-03
gamma = 1.00596
trial = 0.37195
opt step = 0.45914 (harmonic = 0.45914) maximal distance =0.02086361
next E = -1773.884672 (d E = -0.04194)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1451471E-02 (-0.1838429E+00)
number of electron 1151.9999889 magnetization
augmentation part 79.3073156 magnetization
free energy = -0.177388170472E+04 energy without entropy= -0.177407374839E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3477766E-02 (-0.3930950E-02)
number of electron 1151.9999889 magnetization
augmentation part 79.3066481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
0.8582
free energy = -0.177388518249E+04 energy without entropy= -0.177407646768E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2836924E-03 (-0.7396095E-04)
number of electron 1151.9999889 magnetization
augmentation part 79.3067278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
1.0103 1.8569
free energy = -0.177388489879E+04 energy without entropy= -0.177407527563E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1895328E-03 (-0.6691181E-04)
number of electron 1151.9999889 magnetization
augmentation part 79.3067243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.0882 0.9662 0.6747
free energy = -0.177388470926E+04 energy without entropy= -0.177407301510E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3234702E-05 (-0.3519316E-04)
number of electron 1151.9999889 magnetization
augmentation part 79.3070604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
2.1594 0.8818 0.5520 0.5520
free energy = -0.177388471250E+04 energy without entropy= -0.177407235876E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.1022928E-04 (-0.4095194E-05)
number of electron 1151.9999889 magnetization
augmentation part 79.3069531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
2.1964 0.7593 0.7593 0.6744 0.6744
free energy = -0.177388470227E+04 energy without entropy= -0.177407215575E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1370913E-04 (-0.1207807E-05)
number of electron 1151.9999889 magnetization
augmentation part 79.3068971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.4095 1.2391 1.2391 0.7674 0.7674 0.5510
free energy = -0.177388468856E+04 energy without entropy= -0.177407178868E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 8) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.2439223E-04 (-0.2796845E-05)
number of electron 1151.9999889 magnetization
augmentation part 79.3067706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
2.5161 1.3298 1.3298 0.7084 0.7084 0.6403 0.4796
free energy = -0.177388466416E+04 energy without entropy= -0.177407070410E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 9) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.4689049E-05 (-0.4235834E-05)
number of electron 1151.9999889 magnetization
augmentation part 79.3067706 magnetization
free energy = -0.177388465948E+04 energy without entropy= -0.177407022947E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7482 2 -87.7936 3 -87.7153 4 -87.7266 5 -87.2903
6 -87.4414 7 -87.4680 8 -87.1767 9 -87.6714 10 -87.2592
11 -87.5725 12 -87.6388 13 -87.0842 14 -87.6196 15 -87.5587
16 -87.7479 17 -87.2124 18 -87.3945 19 -87.7121 20 -87.7939
21 -87.1976 22 -87.3757 23 -87.6641 24 -87.7400 25 -87.7209
26 -87.7013 27 -87.7304 28 -87.6955 29 -87.7856 30 -87.2969
31 -87.5967 32 -87.1433 33 -87.6689 34 -87.6139 35 -87.2554
36 -87.1804 37 -87.7127 38 -87.6725 39 -87.7772 40 -87.6802
41 -87.7324 42 -87.7111 43 -87.7752 44 -87.7307 45 -87.7465
46 -87.6444 47 -87.7865 48 -87.7113 49 -87.6911 50 -87.0949
51 -87.6244 52 -87.6210 53 -87.7342 54 -87.3681 55 -87.5407
56 -87.1842 57 -87.6858 58 -87.5753 59 -87.4973 60 -87.5805
61 -87.6277 62 -87.6866 63 -87.7037 64 -87.6503 65 -87.0665
66 -87.6826 67 -87.6059 68 -87.6383 69 -87.6726 70 -87.2733
71 -87.8327 72 -87.7706 73 -73.6015 74 -73.6231 75 -73.5559
76 -73.5533 77 -73.5861 78 -73.5645 79 -73.4661 80 -73.5270
81 -73.4530 82 -73.5008 83 -73.4654 84 -73.2881 85 -73.5893
86 -73.7092 87 -73.5714 88 -73.4200 89 -73.5175 90 -73.6548
91 -73.4812 92 -73.5084 93 -73.3503 94 -73.3484 95 -73.5285
96 -73.2667 97 -73.5696 98 -73.6006 99 -73.5118 100 -73.5493
101 -73.5482 102 -73.4660 103 -73.5242 104 -73.4924 105 -73.7712
106 -73.5988 107 -73.6942 108 -73.5379 109 -73.4489 110 -73.4696
111 -73.4471 112 -73.5877 113 -73.7127 114 -73.6881 115 -73.4414
116 -73.6063 117 -73.5868 118 -73.6210 119 -73.5953 120 -73.5592
121 -73.6174 122 -73.5668 123 -73.6973 124 -73.7399 125 -73.5994
126 -73.4712 127 -73.4006 128 -73.3021 129 -73.4755 130 -73.6988
131 -73.6388 132 -73.3897 133 -73.4741 134 -73.5220 135 -73.4373
136 -73.6783 137 -73.4342 138 -73.6069 139 -73.5340 140 -73.6138
141 -73.5735 142 -73.5620 143 -73.6008 144 -73.5517 145 -73.5140
146 -73.4891 147 -73.6247 148 -73.6994 149 -73.5982 150 -73.5447
151 -73.6485 152 -73.5926 153 -73.5151 154 -73.6359 155 -73.5828
156 -73.6824 157 -73.4471 158 -73.7025 159 -73.6777 160 -73.5774
161 -73.5010 162 -73.5905 163 -73.3187 164 -73.5494 165 -73.4731
166 -73.5428 167 -73.5294 168 -73.3887 169 -73.5730 170 -73.6546
171 -73.6160 172 -73.5562 173 -73.3969 174 -73.4112 175 -73.5436
176 -73.6097 177 -73.5302 178 -73.4377 179 -73.5011 180 -73.5267
181 -73.5571 182 -73.4278 183 -73.5459 184 -73.5499 185 -73.5608
186 -73.5774 187 -73.6223 188 -73.4865 189 -73.4713 190 -73.5570
191 -73.5414 192 -73.5809 193 -73.3560 194 -73.5649 195 -73.3570
196 -73.2578 197 -73.5555 198 -73.5830 199 -73.5170 200 -73.5790
201 -73.5468 202 -73.5627 203 -73.5956 204 -73.6279 205 -73.7052
206 -73.7563 207 -73.4369 208 -50.8598 209 -50.9577 210 -50.8945
211 -50.9298 212 -50.9588 213 -50.8822 214 -50.7878 215 -51.0168
216 -50.7226 217 -34.9923 218 -35.1638 219 -35.0337 220 -35.1426
221 -35.1308 222 -35.1050 223 -34.9723 224 -35.1574 225 -34.9112
226 -35.0138 227 -35.0817 228 -35.0239 229 -35.1487 230 -35.0488
231 -35.0513 232 -35.0326 233 -35.1364 234 -34.9743
E-fermi : 0.3010 XC(G=0): -8.4370 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2177 2.00000
2 -19.0649 2.00000
3 -19.0475 2.00000
4 -19.0198 2.00000
5 -18.9931 2.00000
6 -18.9709 2.00000
7 -18.9505 2.00000
8 -18.8995 2.00000
9 -18.8714 2.00000
10 -18.8555 2.00000
11 -18.8520 2.00000
12 -18.8399 2.00000
13 -18.8145 2.00000
14 -18.8033 2.00000
15 -18.7757 2.00000
16 -18.7461 2.00000
17 -18.7166 2.00000
18 -18.7134 2.00000
19 -18.7025 2.00000
20 -18.6793 2.00000
21 -18.6591 2.00000
22 -18.6428 2.00000
23 -18.6241 2.00000
24 -18.5852 2.00000
25 -18.5791 2.00000
26 -18.5627 2.00000
27 -18.5182 2.00000
28 -18.4811 2.00000
29 -18.4467 2.00000
30 -18.4263 2.00000
31 -18.4062 2.00000
32 -18.3562 2.00000
33 -18.3519 2.00000
34 -18.3266 2.00000
35 -18.3023 2.00000
36 -18.2684 2.00000
37 -18.2480 2.00000
38 -18.2176 2.00000
39 -18.1987 2.00000
40 -18.1348 2.00000
41 -18.1170 2.00000
42 -18.1078 2.00000
43 -18.0463 2.00000
44 -18.0277 2.00000
45 -17.9880 2.00000
46 -17.9651 2.00000
47 -17.9311 2.00000
48 -17.9029 2.00000
49 -17.8908 2.00000
50 -17.8775 2.00000
51 -17.8434 2.00000
52 -17.8377 2.00000
53 -17.7960 2.00000
54 -17.7797 2.00000
55 -17.7770 2.00000
56 -17.7545 2.00000
57 -17.7499 2.00000
58 -17.7362 2.00000
59 -17.7158 2.00000
60 -17.7002 2.00000
61 -17.6896 2.00000
62 -17.6546 2.00000
63 -17.6388 2.00000
64 -17.6263 2.00000
65 -17.6009 2.00000
66 -17.5856 2.00000
67 -17.5409 2.00000
68 -17.4827 2.00000
69 -17.4607 2.00000
70 -17.4433 2.00000
71 -17.4152 2.00000
72 -17.4100 2.00000
73 -17.3823 2.00000
74 -17.3615 2.00000
75 -17.3565 2.00000
76 -17.3520 2.00000
77 -17.3426 2.00000
78 -17.3398 2.00000
79 -17.3252 2.00000
80 -17.3171 2.00000
81 -17.3081 2.00000
82 -17.2998 2.00000
83 -17.2929 2.00000
84 -17.2910 2.00000
85 -17.2820 2.00000
86 -17.2785 2.00000
87 -17.2743 2.00000
88 -17.2693 2.00000
89 -17.2660 2.00000
90 -17.2612 2.00000
91 -17.2557 2.00000
92 -17.2536 2.00000
93 -17.2457 2.00000
94 -17.2425 2.00000
95 -17.2374 2.00000
96 -17.2295 2.00000
97 -17.2282 2.00000
98 -17.2214 2.00000
99 -17.2191 2.00000
100 -17.2129 2.00000
101 -17.2124 2.00000
102 -17.2061 2.00000
103 -17.2005 2.00000
104 -17.1965 2.00000
105 -17.1907 2.00000
106 -17.1822 2.00000
107 -17.1746 2.00000
108 -17.1739 2.00000
109 -17.1710 2.00000
110 -17.1649 2.00000
111 -17.1554 2.00000
112 -17.1539 2.00000
113 -17.1516 2.00000
114 -17.1433 2.00000
115 -17.1413 2.00000
116 -17.1406 2.00000
117 -17.1303 2.00000
118 -17.1284 2.00000
119 -17.1266 2.00000
120 -17.1231 2.00000
121 -17.1173 2.00000
122 -17.1129 2.00000
123 -17.1052 2.00000
124 -17.1026 2.00000
125 -17.0973 2.00000
126 -17.0903 2.00000
127 -17.0824 2.00000
128 -17.0793 2.00000
129 -17.0735 2.00000
130 -17.0687 2.00000
131 -17.0483 2.00000
132 -17.0314 2.00000
133 -16.9678 2.00000
134 -16.9515 2.00000
135 -16.9102 2.00000
136 -10.4860 2.00000
137 -10.4423 2.00000
138 -10.3988 2.00000
139 -10.3961 2.00000
140 -10.3425 2.00000
141 -10.3315 2.00000
142 -10.2864 2.00000
143 -10.2464 2.00000
144 -10.2356 2.00000
145 -9.1998 2.00000
146 -8.7575 2.00000
147 -8.7255 2.00000
148 -8.6959 2.00000
149 -8.6537 2.00000
150 -8.5849 2.00000
151 -8.5300 2.00000
152 -8.4146 2.00000
153 -8.3816 2.00000
154 -8.3466 2.00000
155 -8.3405 2.00000
156 -8.3055 2.00000
157 -8.2846 2.00000
158 -8.2312 2.00000
159 -8.1838 2.00000
160 -8.1566 2.00000
161 -8.1405 2.00000
162 -8.0994 2.00000
163 -8.0496 2.00000
164 -7.9662 2.00000
165 -7.9224 2.00000
166 -7.8714 2.00000
167 -7.8610 2.00000
168 -7.8544 2.00000
169 -7.8274 2.00000
170 -7.7393 2.00000
171 -7.7031 2.00000
172 -7.6537 2.00000
173 -7.5889 2.00000
174 -7.5384 2.00000
175 -7.4573 2.00000
176 -7.2801 2.00000
177 -7.2451 2.00000
178 -7.2138 2.00000
179 -7.1894 2.00000
180 -7.1415 2.00000
181 -7.1028 2.00000
182 -7.0806 2.00000
183 -7.0331 2.00000
184 -6.9407 2.00000
185 -6.9236 2.00000
186 -6.6875 2.00000
187 -6.6085 2.00000
188 -6.6016 2.00000
189 -6.5444 2.00000
190 -6.4951 2.00000
191 -6.4675 2.00000
192 -6.4567 2.00000
193 -6.4375 2.00000
194 -6.4190 2.00000
195 -6.4063 2.00000
196 -6.3669 2.00000
197 -6.2796 2.00000
198 -6.2605 2.00000
199 -6.2368 2.00000
200 -6.2057 2.00000
201 -6.1671 2.00000
202 -6.0984 2.00000
203 -6.0834 2.00000
204 -6.0514 2.00000
205 -6.0494 2.00000
206 -6.0244 2.00000
207 -5.9736 2.00000
208 -5.9346 2.00000
209 -5.9190 2.00000
210 -5.8905 2.00000
211 -5.7983 2.00000
212 -5.7579 2.00000
213 -5.7086 2.00000
214 -5.7029 2.00000
215 -5.6758 2.00000
216 -5.5933 2.00000
217 -5.4848 2.00000
218 -5.4694 2.00000
219 -5.4300 2.00000
220 -5.3983 2.00000
221 -5.3750 2.00000
222 -5.3557 2.00000
223 -5.3482 2.00000
224 -5.3415 2.00000
225 -5.3287 2.00000
226 -5.3106 2.00000
227 -5.2983 2.00000
228 -5.2827 2.00000
229 -5.2757 2.00000
230 -5.2567 2.00000
231 -5.2435 2.00000
232 -5.2382 2.00000
233 -5.2276 2.00000
234 -5.2206 2.00000
235 -5.2082 2.00000
236 -5.2042 2.00000
237 -5.1952 2.00000
238 -5.1881 2.00000
239 -5.1745 2.00000
240 -5.1540 2.00000
241 -5.1484 2.00000
242 -5.1362 2.00000
243 -5.1325 2.00000
244 -5.1229 2.00000
245 -5.1124 2.00000
246 -5.1107 2.00000
247 -5.0971 2.00000
248 -5.0919 2.00000
249 -5.0868 2.00000
250 -5.0809 2.00000
251 -5.0704 2.00000
252 -5.0612 2.00000
253 -5.0552 2.00000
254 -5.0453 2.00000
255 -5.0352 2.00000
256 -5.0296 2.00000
257 -5.0152 2.00000
258 -5.0048 2.00000
259 -4.9932 2.00000
260 -4.9888 2.00000
261 -4.9865 2.00000
262 -4.9825 2.00000
263 -4.9578 2.00000
264 -4.9536 2.00000
265 -4.9433 2.00000
266 -4.9258 2.00000
267 -4.9189 2.00000
268 -4.9116 2.00000
269 -4.9005 2.00000
270 -4.8897 2.00000
271 -4.8824 2.00000
272 -4.8739 2.00000
273 -4.8522 2.00000
274 -4.8481 2.00000
275 -4.8232 2.00000
276 -4.7985 2.00000
277 -4.7774 2.00000
278 -4.7660 2.00000
279 -4.7454 2.00000
280 -3.7462 2.00000
281 -3.6749 2.00000
282 -3.6188 2.00000
283 -3.6029 2.00000
284 -3.5695 2.00000
285 -3.5304 2.00000
286 -3.5123 2.00000
287 -3.4834 2.00000
288 -3.4429 2.00000
289 -3.4120 2.00000
290 -3.3650 2.00000
291 -3.3515 2.00000
292 -3.3152 2.00000
293 -3.3057 2.00000
294 -3.2915 2.00000
295 -3.2608 2.00000
296 -3.2502 2.00000
297 -3.1926 2.00000
298 -3.0492 2.00000
299 -3.0403 2.00000
300 -3.0298 2.00000
301 -3.0040 2.00000
302 -2.9865 2.00000
303 -2.9797 2.00000
304 -2.9785 2.00000
305 -2.9389 2.00000
306 -2.9367 2.00000
307 -2.9294 2.00000
308 -2.9176 2.00000
309 -2.9054 2.00000
310 -2.9028 2.00000
311 -2.8972 2.00000
312 -2.8908 2.00000
313 -2.8756 2.00000
314 -2.8684 2.00000
315 -2.8548 2.00000
316 -2.8417 2.00000
317 -2.8159 2.00000
318 -2.8144 2.00000
319 -2.7910 2.00000
320 -2.7865 2.00000
321 -2.7604 2.00000
322 -2.7457 2.00000
323 -2.7379 2.00000
324 -2.7271 2.00000
325 -2.7031 2.00000
326 -2.6966 2.00000
327 -2.6869 2.00000
328 -2.6594 2.00000
329 -2.6513 2.00000
330 -2.6381 2.00000
331 -2.6251 2.00000
332 -2.6064 2.00000
333 -2.5997 2.00000
334 -2.5889 2.00000
335 -2.5796 2.00000
336 -2.5660 2.00000
337 -2.5485 2.00000
338 -2.5380 2.00000
339 -2.5128 2.00000
340 -2.5083 2.00000
341 -2.5004 2.00000
342 -2.4946 2.00000
343 -2.4864 2.00000
344 -2.4729 2.00000
345 -2.4605 2.00000
346 -2.4561 2.00000
347 -2.4414 2.00000
348 -2.4326 2.00000
349 -2.4253 2.00000
350 -2.4049 2.00000
351 -2.3962 2.00000
352 -2.3892 2.00000
353 -2.3799 2.00000
354 -2.3728 2.00000
355 -2.3594 2.00000
356 -2.3459 2.00000
357 -2.3426 2.00000
358 -2.3300 2.00000
359 -2.3189 2.00000
360 -2.3050 2.00000
361 -2.2992 2.00000
362 -2.2867 2.00000
363 -2.2656 2.00000
364 -2.2580 2.00000
365 -2.2403 2.00000
366 -2.2277 2.00000
367 -2.2118 2.00000
368 -2.1957 2.00000
369 -2.1765 2.00000
370 -2.1636 2.00000
371 -2.1495 2.00000
372 -2.1402 2.00000
373 -2.1314 2.00000
374 -2.1210 2.00000
375 -2.1142 2.00000
376 -2.1035 2.00000
377 -2.0966 2.00000
378 -2.0888 2.00000
379 -2.0770 2.00000
380 -2.0668 2.00000
381 -2.0529 2.00000
382 -2.0472 2.00000
383 -2.0387 2.00000
384 -2.0280 2.00000
385 -2.0201 2.00000
386 -2.0122 2.00000
387 -2.0041 2.00000
388 -1.9950 2.00000
389 -1.9871 2.00000
390 -1.9764 2.00000
391 -1.9521 2.00000
392 -1.9480 2.00000
393 -1.9423 2.00000
394 -1.9264 2.00000
395 -1.9139 2.00000
396 -1.9005 2.00000
397 -1.8919 2.00000
398 -1.8760 2.00000
399 -1.8655 2.00000
400 -1.8594 2.00000
401 -1.8570 2.00000
402 -1.8465 2.00000
403 -1.8412 2.00000
404 -1.8301 2.00000
405 -1.8218 2.00000
406 -1.8179 2.00000
407 -1.8082 2.00000
408 -1.7999 2.00000
409 -1.7843 2.00000
410 -1.7759 2.00000
411 -1.7659 2.00000
412 -1.7639 2.00000
413 -1.7509 2.00000
414 -1.7408 2.00000
415 -1.7289 2.00000
416 -1.7091 2.00000
417 -1.7049 2.00000
418 -1.6916 2.00000
419 -1.6866 2.00000
420 -1.6802 2.00000
421 -1.6676 2.00000
422 -1.6620 2.00000
423 -1.6514 2.00000
424 -1.6385 2.00000
425 -1.6294 2.00000
426 -1.6201 2.00000
427 -1.6134 2.00000
428 -1.6057 2.00000
429 -1.5990 2.00000
430 -1.5894 2.00000
431 -1.5796 2.00000
432 -1.5728 2.00000
433 -1.5643 2.00000
434 -1.5550 2.00000
435 -1.5538 2.00000
436 -1.5304 2.00000
437 -1.5259 2.00000
438 -1.5050 2.00000
439 -1.5017 2.00000
440 -1.4732 2.00000
441 -1.4638 2.00000
442 -1.4615 2.00000
443 -1.4499 2.00000
444 -1.4297 2.00000
445 -1.4139 2.00000
446 -1.4099 2.00000
447 -1.4036 2.00000
448 -1.3771 2.00000
449 -1.3700 2.00000
450 -1.3668 2.00000
451 -1.3627 2.00000
452 -1.3484 2.00000
453 -1.3418 2.00000
454 -1.3293 2.00000
455 -1.3171 2.00000
456 -1.3149 2.00000
457 -1.2959 2.00000
458 -1.2902 2.00000
459 -1.2829 2.00000
460 -1.2609 2.00000
461 -1.2579 2.00000
462 -1.2428 2.00000
463 -1.2294 2.00000
464 -1.2183 2.00000
465 -1.2110 2.00000
466 -1.2070 2.00000
467 -1.1959 2.00000
468 -1.1841 2.00000
469 -1.1696 2.00000
470 -1.1518 2.00000
471 -1.1422 2.00000
472 -1.1304 2.00000
473 -1.1230 2.00000
474 -1.1019 2.00000
475 -1.0856 2.00000
476 -1.0749 2.00000
477 -1.0730 2.00000
478 -1.0624 2.00000
479 -1.0418 2.00000
480 -1.0219 2.00000
481 -0.9967 2.00000
482 -0.9939 2.00000
483 -0.9757 2.00000
484 -0.9679 2.00000
485 -0.9564 2.00000
486 -0.9424 2.00000
487 -0.9251 2.00000
488 -0.9143 2.00000
489 -0.9054 2.00000
490 -0.9013 2.00000
491 -0.8895 2.00000
492 -0.8858 2.00000
493 -0.8731 2.00000
494 -0.8661 2.00000
495 -0.8489 2.00000
496 -0.8322 2.00000
497 -0.8306 2.00000
498 -0.8224 2.00000
499 -0.8070 2.00000
500 -0.8033 2.00000
501 -0.7913 2.00000
502 -0.7862 2.00000
503 -0.7744 2.00000
504 -0.7568 2.00000
505 -0.7452 2.00000
506 -0.7423 2.00000
507 -0.7334 2.00000
508 -0.7236 2.00000
509 -0.7076 2.00000
510 -0.7052 2.00000
511 -0.6969 2.00000
512 -0.6906 2.00000
513 -0.6786 2.00000
514 -0.6709 2.00000
515 -0.6632 2.00000
516 -0.6522 2.00000
517 -0.6361 2.00000
518 -0.6330 2.00000
519 -0.6162 2.00000
520 -0.6157 2.00000
521 -0.5977 2.00000
522 -0.5759 2.00000
523 -0.5689 2.00000
524 -0.5638 2.00000
525 -0.5423 2.00000
526 -0.5364 2.00000
527 -0.5280 2.00000
528 -0.5228 2.00000
529 -0.5170 2.00000
530 -0.5052 2.00000
531 -0.4860 2.00000
532 -0.4745 2.00000
533 -0.4578 2.00000
534 -0.4533 2.00000
535 -0.4454 2.00000
536 -0.4344 2.00000
537 -0.4154 2.00001
538 -0.4012 2.00001
539 -0.3934 2.00001
540 -0.3819 2.00002
541 -0.3747 2.00002
542 -0.3603 2.00003
543 -0.3521 2.00004
544 -0.3361 2.00006
545 -0.3238 2.00009
546 -0.3191 2.00011
547 -0.3078 2.00015
548 -0.2993 2.00019
549 -0.2870 2.00026
550 -0.2796 2.00032
551 -0.2729 2.00038
552 -0.2604 2.00053
553 -0.2418 2.00085
554 -0.2339 2.00103
555 -0.2254 2.00126
556 -0.2024 2.00215
557 -0.1921 2.00270
558 -0.1840 2.00322
559 -0.1650 2.00479
560 -0.1370 2.00826
561 -0.1154 2.01217
562 -0.0844 2.02011
563 -0.0755 2.02295
564 -0.0653 2.02652
565 -0.0420 2.03579
566 -0.0321 2.04016
567 -0.0177 2.04673
568 0.0226 2.06413
569 0.0356 2.06812
570 0.0776 2.06676
571 0.1009 2.05031
572 0.1054 2.04533
573 0.1378 1.98790
574 0.1602 1.92247
575 0.1820 1.83551
576 0.2031 1.72855
577 5.6995 0.00000
578 6.6968 0.00000
579 6.7212 0.00000
580 6.7300 0.00000
581 6.7744 0.00000
582 6.8413 0.00000
583 6.8940 0.00000
584 7.3579 0.00000
585 7.4162 0.00000
586 7.4392 0.00000
587 7.4620 0.00000
588 7.4718 0.00000
589 7.5019 0.00000
590 7.5193 0.00000
591 7.5352 0.00000
592 7.5493 0.00000
593 7.5752 0.00000
594 7.5984 0.00000
595 7.6690 0.00000
596 7.8635 0.00000
597 7.9252 0.00000
598 7.9740 0.00000
599 7.9970 0.00000
600 8.0392 0.00000
601 8.0684 0.00000
602 8.0855 0.00000
603 8.1183 0.00000
604 8.1501 0.00000
605 8.1521 0.00000
606 8.2028 0.00000
607 8.2301 0.00000
608 8.2514 0.00000
609 8.2699 0.00000
610 8.3170 0.00000
611 8.3338 0.00000
612 8.3613 0.00000
613 8.3723 0.00000
614 8.4244 0.00000
615 8.4635 0.00000
616 8.4754 0.00000
617 8.5057 0.00000
618 8.5218 0.00000
619 8.5402 0.00000
620 8.5916 0.00000
621 8.6062 0.00000
622 8.6248 0.00000
623 8.6393 0.00000
624 8.6558 0.00000
625 8.6930 0.00000
626 8.7077 0.00000
627 8.7322 0.00000
628 8.7710 0.00000
629 8.7880 0.00000
630 8.8010 0.00000
631 8.8090 0.00000
632 8.8190 0.00000
633 8.8504 0.00000
634 8.8856 0.00000
635 8.8935 0.00000
636 8.9143 0.00000
637 8.9297 0.00000
638 8.9611 0.00000
639 8.9770 0.00000
640 9.0006 0.00000
641 9.0035 0.00000
642 9.0222 0.00000
643 9.0584 0.00000
644 9.0737 0.00000
645 9.0803 0.00000
646 9.0919 0.00000
647 9.1142 0.00000
648 9.1418 0.00000
649 9.1476 0.00000
650 9.1648 0.00000
651 9.1784 0.00000
652 9.2005 0.00000
653 9.2110 0.00000
654 9.2305 0.00000
655 9.2410 0.00000
656 9.2494 0.00000
657 9.2726 0.00000
658 9.2890 0.00000
659 9.3053 0.00000
660 9.3095 0.00000
661 9.3319 0.00000
662 9.3572 0.00000
663 9.3592 0.00000
664 9.3627 0.00000
665 9.3694 0.00000
666 9.3937 0.00000
667 9.4182 0.00000
668 9.4277 0.00000
669 9.4435 0.00000
670 9.4623 0.00000
671 9.4830 0.00000
672 9.4863 0.00000
673 9.5076 0.00000
674 9.5086 0.00000
675 9.5288 0.00000
676 9.5310 0.00000
677 9.5568 0.00000
678 9.5643 0.00000
679 9.5840 0.00000
680 9.6010 0.00000
681 9.6075 0.00000
682 9.6208 0.00000
683 9.6364 0.00000
684 9.6512 0.00000
685 9.6544 0.00000
686 9.6666 0.00000
687 9.6777 0.00000
688 9.7007 0.00000
689 9.7156 0.00000
690 9.7250 0.00000
691 9.7511 0.00000
692 9.7532 0.00000
693 9.7726 0.00000
694 9.7747 0.00000
695 9.7925 0.00000
696 9.8073 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.904 26.378 -0.001 -0.002 -0.001 -0.001 -0.003 -0.001
26.378 36.812 -0.001 -0.002 -0.001 -0.002 -0.004 -0.002
-0.001 -0.001 4.236 -0.000 0.000 7.899 -0.000 0.000
-0.002 -0.002 -0.000 4.236 -0.000 -0.000 7.898 -0.000
-0.001 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
-0.001 -0.002 7.899 -0.000 0.000 14.737 -0.001 0.000
-0.003 -0.004 -0.000 7.898 -0.000 -0.001 14.737 -0.001
-0.001 -0.002 0.000 -0.000 7.898 0.000 -0.001 14.736
total augmentation occupancy for first ion, spin component: 1
13.284 -7.034 0.212 0.189 0.256 -0.084 -0.075 -0.101
-7.034 3.854 -0.132 -0.110 -0.158 0.050 0.042 0.060
0.212 -0.132 6.045 0.063 -0.221 -1.991 -0.019 0.086
0.189 -0.110 0.063 6.445 -0.196 -0.019 -2.154 0.071
0.256 -0.158 -0.221 -0.196 5.824 0.085 0.071 -1.907
-0.084 0.050 -1.991 -0.019 0.085 0.675 0.007 -0.033
-0.075 0.042 -0.019 -2.154 0.071 0.007 0.739 -0.027
-0.101 0.060 0.086 0.071 -1.907 -0.033 -0.027 0.644
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1428.64600 1428.64600 1428.64600
Ewald -13806.00789-13521.32507-11148.41291 183.54131 381.11529 144.76468
Hartree 9387.78572 9482.23511 10058.29776 74.96298 188.44065 61.63631
E(xc) -5307.82155 -5307.19339 -5304.57365 0.12538 0.31907 0.12393
Local -12405.02777-12738.67297-15488.75448 -250.11112 -547.87892 -194.81285
n-local -1147.83448 -1149.44110 -1061.95357 4.65470 4.17346 1.47133
augment 587.88626 586.59216 567.45356 -0.86238 -1.65852 -0.85828
Kinetic 21244.65946 21197.58067 20846.01186 -14.33783 -37.74473 -17.79449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7142533 -21.5786032 -103.2854369 -2.0269587 -13.2336962 -5.4693791
in kB -8.8856780 -10.8240814 -51.8091913 -1.0167464 -6.6381778 -2.7435050
external PRESSURE = -23.8396503 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3194.06
direct lattice vectors reciprocal lattice vectors
14.727000000 0.000000000 0.000000000 0.067902492 0.000000000 0.000000000
0.000000000 14.727000000 0.000000000 0.000000000 0.067902492 0.000000000
0.000000000 0.000000000 14.727000000 0.000000000 0.000000000 0.067902492
length of vectors
14.727000000 14.727000000 14.727000000 0.067902492 0.067902492 0.067902492
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.103E+00 -.103E+02 0.117E+02 0.627E+00 0.107E+02 -.110E+02 -.662E+00 -.463E+00 -.830E+00 -.110E-02 0.672E-02 0.589E-02
0.606E+01 -.777E+01 -.108E+01 -.709E+01 0.898E+01 0.186E+01 0.926E+00 -.120E+01 -.680E+00 0.764E-03 0.845E-03 -.463E-02
0.408E+01 0.970E+00 0.165E+01 -.413E+01 -.754E+00 -.168E+01 0.103E+00 -.384E+00 0.249E-02 -.483E-02 0.204E-02 0.114E-02
0.164E+02 -.589E+00 -.116E+02 -.164E+02 0.638E+00 0.111E+02 0.339E-01 -.146E+00 0.556E+00 -.444E-02 -.514E-03 -.541E-02
0.465E+02 -.301E+01 0.400E+02 -.478E+02 0.136E+01 -.423E+02 0.115E+01 0.153E+01 0.236E+01 -.257E-02 -.890E-03 -.554E-02
0.874E+01 -.514E+02 0.397E+02 -.109E+02 0.530E+02 -.431E+02 0.220E+01 -.158E+01 0.345E+01 -.676E-03 0.251E-02 0.464E-02
-.289E+01 0.115E+02 0.729E+01 0.312E+01 -.103E+02 -.631E+01 -.286E+00 -.138E+01 -.102E+01 -.109E-02 0.722E-03 -.392E-03
-.342E+01 0.558E+02 -.231E+02 0.215E+01 -.595E+02 0.235E+02 0.112E+01 0.351E+01 -.535E+00 0.902E-04 0.230E-02 0.502E-02
0.222E+01 0.527E+01 0.319E+01 -.241E+01 -.513E+01 -.323E+01 0.182E+00 0.207E-01 0.337E-01 -.418E-02 -.169E-02 0.397E-02
0.560E+02 0.142E+02 -.518E+02 -.571E+02 -.118E+02 0.539E+02 0.111E+01 -.236E+01 -.202E+01 -.262E-02 -.213E-02 -.480E-02
0.111E+02 0.460E+01 0.746E+01 -.102E+02 -.391E+01 -.715E+01 -.870E+00 -.659E+00 -.277E+00 -.373E-02 -.593E-02 -.134E-02
0.840E+01 -.111E+02 -.237E+01 -.912E+01 0.931E+01 0.162E+01 0.729E+00 0.182E+01 0.733E+00 -.613E-02 -.256E-02 -.230E-02
-.659E+02 -.944E+00 0.199E+02 0.692E+02 0.968E+00 -.201E+02 -.333E+01 -.362E-01 0.280E+00 -.310E-02 0.520E-03 -.495E-02
0.866E+01 0.130E+02 0.222E+01 -.847E+01 -.133E+02 -.215E+01 -.108E+00 0.212E+00 -.103E+00 -.604E-03 0.724E-03 0.530E-02
-.496E+01 0.631E+01 -.434E+01 0.513E+01 -.627E+01 0.343E+01 -.174E+00 -.219E-01 0.823E+00 -.116E-02 -.301E-03 0.281E-03
0.123E+02 -.465E+01 -.388E+01 -.126E+02 0.367E+01 0.390E+01 0.288E+00 0.914E+00 -.116E+00 0.228E-03 -.253E-02 0.289E-02
-.546E+02 0.624E+01 0.286E+02 0.579E+02 -.563E+01 -.297E+02 -.330E+01 -.497E+00 0.102E+01 -.993E-03 -.433E-02 0.442E-02
0.407E+02 -.222E+01 -.415E+02 -.428E+02 0.462E+01 0.444E+02 0.214E+01 -.223E+01 -.269E+01 -.967E-03 0.162E-02 -.115E-02
-.540E+01 -.211E-01 -.696E+01 0.467E+01 0.122E+00 0.583E+01 0.806E+00 -.106E+00 0.121E+01 -.188E-02 0.391E-02 0.357E-02
0.222E+02 -.176E+01 -.431E+01 -.210E+02 0.876E+00 0.315E+01 -.118E+01 0.911E+00 0.117E+01 -.113E-02 0.181E-02 0.218E-03
-.501E+02 0.550E+01 0.283E+02 0.543E+02 -.414E+01 -.285E+02 -.396E+01 -.118E+01 0.116E+00 -.214E-02 -.925E-03 -.423E-02
0.505E+02 0.104E+01 -.434E+02 -.520E+02 0.161E+01 0.453E+02 0.156E+01 -.255E+01 -.189E+01 -.656E-03 -.255E-02 0.264E-03
-.169E+01 -.968E+01 -.130E+01 0.108E+01 0.984E+01 0.211E+00 0.673E+00 -.209E+00 0.111E+01 -.711E-03 -.203E-03 -.368E-03
0.836E+01 -.435E+01 -.429E+01 -.798E+01 0.324E+01 0.457E+01 -.367E+00 0.116E+01 -.315E+00 0.106E-02 0.375E-03 -.192E-02
0.108E+02 -.119E+02 0.134E+02 -.976E+01 0.117E+02 -.129E+02 -.962E+00 0.177E+00 -.471E+00 0.917E-03 0.327E-02 0.458E-02
-.114E+02 -.128E+01 0.347E+01 0.106E+02 0.154E+01 -.242E+01 0.808E+00 -.324E+00 -.113E+01 0.442E-02 0.644E-03 -.180E-02
0.608E+01 0.361E+01 0.863E+01 -.628E+01 -.373E+01 -.873E+01 0.214E+00 0.934E-01 0.202E+00 -.130E-02 -.218E-02 -.793E-03
0.281E+01 0.478E+01 0.320E+01 -.232E+01 -.442E+01 -.346E+01 -.498E+00 -.420E+00 0.395E+00 0.438E-02 -.250E-02 -.272E-02
0.137E+02 -.954E+01 -.101E+02 -.126E+02 0.102E+02 0.992E+01 -.112E+01 -.631E+00 0.228E+00 0.248E-02 -.818E-03 -.345E-02
0.313E+01 -.483E+02 0.524E+02 -.563E+01 0.498E+02 -.549E+02 0.246E+01 -.155E+01 0.244E+01 -.406E-03 0.218E-02 0.307E-02
0.114E+02 0.913E+01 -.248E+01 -.111E+02 -.925E+01 0.365E+01 -.217E+00 0.124E+00 -.113E+01 0.176E-02 -.462E-03 -.736E-03
0.582E+00 0.597E+02 -.292E+02 -.167E+01 -.637E+02 0.292E+02 0.103E+01 0.389E+01 -.153E+00 0.151E-02 0.119E-02 0.236E-02
-.254E+01 -.722E+00 0.691E+00 0.211E+01 0.540E+00 -.112E+01 0.421E+00 0.258E+00 0.294E+00 -.418E-03 -.292E-02 -.268E-02
0.754E+01 0.971E+01 -.424E+01 -.624E+01 -.903E+01 0.309E+01 -.135E+01 -.593E+00 0.109E+01 0.332E-02 -.468E-02 -.167E-03
-.185E+02 0.110E+02 -.337E+02 0.210E+02 -.127E+02 0.370E+02 -.260E+01 0.184E+01 -.325E+01 -.239E-02 -.248E-02 -.407E-02
0.493E+02 -.944E+01 0.245E+02 -.533E+02 0.754E+01 -.256E+02 0.396E+01 0.184E+01 0.117E+01 0.540E-02 0.222E-02 -.145E-04
-.622E+01 0.837E+01 -.282E+01 0.487E+01 -.889E+01 0.235E+01 0.134E+01 0.579E+00 0.390E+00 0.174E-02 -.393E-03 -.174E-03
-.931E+01 0.159E+02 -.801E+01 0.884E+01 -.159E+02 0.777E+01 0.413E+00 0.280E-01 0.119E+00 0.279E-02 0.634E-03 0.461E-02
0.141E+02 0.103E+01 -.410E+01 -.138E+02 -.112E+01 0.435E+01 -.381E+00 0.164E+00 -.325E+00 0.177E-02 0.565E-03 0.189E-02
0.273E+01 0.545E+01 -.183E+01 -.254E+01 -.572E+01 0.196E+01 -.211E+00 0.315E+00 -.203E+00 0.405E-03 -.961E-03 0.116E-02
0.908E+01 -.598E+01 -.284E+01 -.885E+01 0.452E+01 0.260E+01 -.303E+00 0.152E+01 0.257E+00 0.690E-03 0.364E-03 -.135E-03
-.535E+01 0.204E+01 0.116E+02 0.505E+01 -.241E+01 -.111E+02 0.343E+00 0.493E+00 -.504E+00 0.298E-02 0.280E-02 0.839E-04
-.143E+00 0.301E+01 0.745E+01 -.956E+00 -.202E+01 -.722E+01 0.107E+01 -.980E+00 -.228E+00 0.181E-03 0.477E-02 0.169E-02
0.927E+01 0.668E+01 -.748E+01 -.788E+01 -.624E+01 0.676E+01 -.143E+01 -.405E+00 0.665E+00 0.264E-02 0.170E-02 0.201E-02
0.988E+01 0.762E+00 0.818E+00 -.908E+01 -.686E+00 -.112E+01 -.950E+00 -.292E-01 0.179E+00 0.244E-02 0.765E-03 -.397E-03
0.387E+00 0.716E+01 0.151E+01 0.506E+00 -.729E+01 -.143E+01 -.816E+00 0.160E+00 -.924E-01 0.532E-04 -.282E-02 -.105E-02
0.226E+01 -.128E+02 -.109E+01 -.233E+01 0.128E+02 0.132E+01 0.210E-01 -.263E-01 -.200E+00 0.109E-02 -.630E-03 -.580E-03
-.479E+01 -.927E+01 0.129E+01 0.485E+01 0.904E+01 -.205E+00 -.114E+00 0.247E+00 -.116E+01 0.525E-03 0.487E-03 -.325E-02
-.461E+01 -.109E+02 0.104E+02 0.541E+01 0.113E+02 -.988E+01 -.753E+00 -.577E+00 -.547E+00 0.162E-02 0.596E-02 0.745E-02
-.658E+02 0.186E+01 -.269E+02 0.690E+02 -.283E+01 0.278E+02 -.296E+01 0.800E+00 -.885E+00 -.438E-02 0.431E-02 -.636E-02
-.795E+01 -.252E+00 0.690E+01 0.805E+01 0.462E+00 -.698E+01 -.226E+00 -.351E+00 0.103E+00 0.670E-02 0.111E-02 0.238E-02
-.947E+01 0.450E+00 -.269E+00 0.982E+01 -.125E+01 0.431E+00 -.363E+00 0.618E+00 -.458E-01 -.838E-03 0.102E-02 -.261E-02
-.723E+01 -.766E+01 -.112E+02 0.834E+01 0.760E+01 0.106E+02 -.969E+00 0.230E-01 0.609E+00 0.104E-02 -.962E-03 -.726E-02
-.108E+02 -.582E+02 0.385E+02 0.840E+01 0.592E+02 -.412E+02 0.246E+01 -.967E+00 0.281E+01 -.584E-03 0.447E-02 0.521E-02
-.104E+01 0.173E+02 -.908E+00 0.108E+01 -.165E+02 0.262E+01 -.103E+00 -.821E+00 -.157E+01 0.228E-03 -.144E-02 -.191E-02
-.214E+02 0.502E+02 -.319E+02 0.196E+02 -.537E+02 0.316E+02 0.180E+01 0.345E+01 0.201E+00 -.136E-02 0.243E-02 0.620E-02
-.706E+01 0.311E+01 0.411E+01 0.699E+01 -.332E+01 -.376E+01 0.105E+00 0.274E+00 -.281E+00 0.307E-02 -.280E-02 0.456E-02
-.140E+02 0.208E+02 -.968E+00 0.152E+02 -.199E+02 0.551E-01 -.122E+01 -.882E+00 0.892E+00 -.299E-02 -.434E-02 -.939E-02
0.207E+01 0.759E+01 0.986E+01 -.171E+01 -.646E+01 -.946E+01 -.344E+00 -.111E+01 -.311E+00 0.676E-02 -.617E-02 -.478E-03
-.128E+02 -.133E+01 0.605E+01 0.119E+02 0.762E+00 -.602E+01 0.884E+00 0.614E+00 0.135E-01 0.139E-02 -.245E-02 -.998E-03
-.213E+02 -.768E+01 -.707E+01 0.200E+02 0.608E+01 0.670E+01 0.126E+01 0.157E+01 0.427E+00 0.308E-02 0.136E-03 -.377E-02
-.829E+01 0.129E+02 0.313E+01 0.814E+01 -.128E+02 -.262E+01 0.165E+00 -.163E+00 -.622E+00 0.488E-03 0.564E-04 0.754E-02
-.528E+01 0.315E+01 -.244E+01 0.532E+01 -.265E+01 0.286E+01 -.768E-01 -.463E+00 -.440E+00 0.631E-03 0.134E-02 -.302E-03
-.625E+01 0.108E+02 -.973E+01 0.668E+01 -.102E+02 0.948E+01 -.425E+00 -.676E+00 0.179E+00 -.159E-02 -.438E-02 0.220E-02
-.566E+02 -.489E+01 0.218E+02 0.607E+02 0.599E+01 -.225E+02 -.410E+01 -.101E+01 0.791E+00 0.563E-03 -.324E-02 0.274E-02
-.209E+02 -.109E+01 0.623E+01 0.205E+02 0.106E+01 -.575E+01 0.409E+00 0.837E-01 -.527E+00 -.347E-02 -.119E-02 -.409E-02
-.135E+02 -.816E+01 0.294E+00 0.126E+02 0.763E+01 -.890E+00 0.861E+00 0.534E+00 0.624E+00 0.203E-02 0.571E-02 0.497E-02
0.129E+01 0.239E+01 -.345E+00 -.140E+00 -.128E+01 0.102E+01 -.109E+01 -.929E+00 -.621E+00 -.106E-03 0.152E-02 0.358E-02
-.659E+01 -.800E+01 -.269E+01 0.702E+01 0.771E+01 0.277E+01 -.325E+00 0.354E+00 -.907E-02 0.115E-02 0.131E-02 -.259E-02
0.211E+02 -.959E+01 -.352E+02 -.226E+02 0.110E+02 0.386E+02 0.159E+01 -.135E+01 -.341E+01 0.195E-03 -.295E-02 0.146E-03
-.410E+01 -.133E+02 -.448E+01 0.411E+01 0.130E+02 0.393E+01 0.437E-01 0.339E+00 0.547E+00 -.213E-02 -.691E-03 -.547E-02
0.289E+01 0.791E+01 0.832E+01 -.180E+01 -.768E+01 -.757E+01 -.114E+01 -.181E+00 -.664E+00 -.446E-03 -.609E-03 -.125E-02
0.544E+01 -.566E+02 -.541E+02 -.730E+01 0.685E+02 0.677E+02 0.188E+01 -.118E+02 -.136E+02 -.278E-02 0.951E-02 0.549E-02
-.109E+02 0.242E+02 0.540E+02 0.185E+02 -.335E+02 -.693E+02 -.760E+01 0.938E+01 0.152E+02 -.247E-02 0.245E-02 -.644E-02
-.121E+02 -.478E+02 0.774E+02 0.154E+02 0.598E+02 -.917E+02 -.332E+01 -.118E+02 0.144E+02 -.399E-02 0.843E-02 0.729E-02
0.407E+02 0.363E+02 -.101E+03 -.421E+02 -.465E+02 0.118E+03 0.134E+01 0.103E+02 -.165E+02 -.434E-02 -.319E-02 -.935E-02
0.653E+02 -.153E+02 0.789E+02 -.794E+02 0.203E+02 -.954E+02 0.142E+02 -.504E+01 0.166E+02 -.568E-02 -.872E-03 -.262E-02
0.560E+02 0.295E+02 -.816E+02 -.690E+02 -.365E+02 0.971E+02 0.129E+02 0.699E+01 -.156E+02 -.839E-02 0.200E-02 -.522E-02
-.863E+00 -.795E+02 -.542E+02 0.104E+02 0.936E+02 0.666E+02 -.935E+01 -.141E+02 -.125E+02 0.920E-04 -.309E-03 -.741E-02
-.441E+02 -.604E+02 -.318E+02 0.597E+02 0.697E+02 0.423E+02 -.155E+02 -.923E+01 -.105E+02 -.667E-03 -.943E-03 -.373E-02
0.244E+02 -.199E+02 0.635E+02 -.294E+02 0.259E+02 -.735E+02 0.497E+01 -.587E+01 0.101E+02 -.425E-02 -.974E-03 -.687E-02
0.951E+01 0.953E+02 -.694E+02 -.901E+01 -.110E+03 0.864E+02 -.504E+00 0.147E+02 -.169E+02 -.141E-02 0.385E-02 0.897E-02
0.507E+02 0.249E+02 0.338E+02 -.606E+02 -.260E+02 -.443E+02 0.979E+01 0.111E+01 0.105E+02 0.187E-02 0.942E-03 0.306E-02
0.303E+02 -.217E+02 -.672E+02 -.392E+02 0.308E+02 0.815E+02 0.892E+01 -.912E+01 -.142E+02 -.364E-03 0.255E-02 0.663E-02
-.419E+02 -.206E+01 -.432E+02 0.539E+02 -.351E+01 0.583E+02 -.118E+02 0.550E+01 -.151E+02 -.151E-02 0.660E-02 0.697E-02
-.333E+02 -.365E+02 0.885E+02 0.450E+02 0.379E+02 -.104E+03 -.117E+02 -.139E+01 0.157E+02 -.116E-02 0.685E-02 0.889E-02
-.103E+01 -.268E+02 -.528E+02 0.304E+01 0.368E+02 0.661E+02 -.202E+01 -.100E+02 -.132E+02 -.654E-02 -.138E-02 0.202E-02
0.238E+02 0.705E+02 0.629E+02 -.215E+02 -.847E+02 -.812E+02 -.234E+01 0.143E+02 0.183E+02 -.836E-02 -.503E-02 -.555E-02
0.163E+01 -.390E+02 0.693E+02 -.104E+01 0.505E+02 -.836E+02 -.539E+00 -.116E+02 0.143E+02 -.471E-02 -.762E-02 0.230E-02
0.358E+02 0.206E+02 -.833E+02 -.377E+02 -.317E+02 0.981E+02 0.190E+01 0.110E+02 -.148E+02 -.475E-02 0.943E-03 -.195E-02
0.433E+02 -.534E+02 0.822E+02 -.558E+02 0.657E+02 -.989E+02 0.125E+02 -.122E+02 0.167E+02 -.853E-02 -.338E-02 -.230E-02
0.570E+02 0.241E+02 -.853E+02 -.715E+02 -.299E+02 0.105E+03 0.145E+02 0.575E+01 -.193E+02 -.899E-02 -.463E-02 -.472E-02
-.104E+03 0.254E+02 0.813E+02 0.121E+03 -.264E+02 -.101E+03 -.164E+02 0.101E+01 0.196E+02 -.753E-02 -.243E-02 -.120E-01
-.258E+02 -.509E+01 -.133E+02 0.259E+02 0.107E+02 0.180E+02 -.202E-01 -.551E+01 -.479E+01 -.338E-02 0.115E-02 -.432E-02
0.947E+01 0.483E+02 0.667E+02 -.818E+01 -.601E+02 -.824E+02 -.126E+01 0.118E+02 0.157E+02 -.473E-03 -.724E-03 0.629E-02
0.371E+02 -.768E+01 0.462E+02 -.533E+02 0.122E+02 -.568E+02 0.163E+02 -.456E+01 0.107E+02 -.426E-02 0.152E-02 -.421E-02
0.487E+02 0.219E+02 -.875E+02 -.536E+02 -.324E+02 0.103E+03 0.490E+01 0.105E+02 -.154E+02 -.950E-03 -.558E-02 0.192E-02
0.649E+02 -.134E+02 0.643E+02 -.779E+02 0.179E+02 -.788E+02 0.129E+02 -.448E+01 0.146E+02 0.175E-02 -.182E-03 0.246E-02
0.415E+02 0.445E+02 -.579E+02 -.521E+02 -.538E+02 0.697E+02 0.105E+02 0.936E+01 -.118E+02 -.139E-03 -.142E-02 0.434E-02
-.313E+02 -.157E+02 -.632E+02 0.449E+02 0.223E+02 0.787E+02 -.137E+02 -.651E+01 -.154E+02 -.645E-02 -.265E-02 0.560E-02
-.402E+02 0.257E+02 0.707E+02 0.527E+02 -.293E+02 -.864E+02 -.126E+02 0.358E+01 0.158E+02 -.130E-02 -.907E-03 0.997E-02
-.247E+02 -.466E+02 -.428E+02 0.299E+02 0.583E+02 0.587E+02 -.519E+01 -.117E+02 -.159E+02 -.490E-02 -.773E-02 0.410E-02
-.441E+00 0.567E+02 0.492E+02 0.645E+01 -.691E+02 -.648E+02 -.600E+01 0.124E+02 0.155E+02 -.235E-02 0.137E-02 0.221E-03
0.289E+02 -.152E+02 0.620E+02 -.403E+02 0.211E+02 -.758E+02 0.114E+02 -.591E+01 0.137E+02 -.303E-03 0.671E-03 0.622E-02
0.325E+02 0.194E+02 -.556E+02 -.370E+02 -.283E+02 0.685E+02 0.458E+01 0.894E+01 -.130E+02 -.755E-03 0.206E-02 -.282E-02
0.721E+02 -.313E+02 0.862E+02 -.868E+02 0.384E+02 -.105E+03 0.147E+02 -.721E+01 0.189E+02 -.174E-02 0.484E-02 0.191E-02
0.463E+02 0.330E+02 -.659E+02 -.572E+02 -.404E+02 0.798E+02 0.108E+02 0.738E+01 -.140E+02 -.378E-02 0.253E-02 0.107E-02
-.845E+02 0.596E+01 0.758E+02 0.987E+02 -.744E+01 -.923E+02 -.143E+02 0.143E+01 0.164E+02 -.696E-02 -.866E-03 -.597E-02
-.580E+02 -.214E+02 -.280E+02 0.684E+02 0.273E+02 0.382E+02 -.104E+02 -.610E+01 -.101E+02 -.204E-02 -.690E-03 -.242E-02
-.174E+02 0.602E+02 0.602E+02 0.264E+02 -.757E+02 -.778E+02 -.902E+01 0.155E+02 0.176E+02 0.126E-02 -.152E-02 -.983E-03
0.671E+02 -.148E+02 0.475E+02 -.858E+02 0.182E+02 -.567E+02 0.186E+02 -.339E+01 0.920E+01 -.312E-02 -.136E-02 -.537E-02
-.226E+02 0.633E+01 -.649E+02 0.299E+02 -.182E+02 0.806E+02 -.730E+01 0.118E+02 -.157E+02 0.103E-02 0.165E-02 0.188E-02
0.558E+02 -.540E+02 0.572E+02 -.701E+02 0.632E+02 -.723E+02 0.143E+02 -.925E+01 0.151E+02 0.254E-02 -.644E-03 -.237E-02
0.523E+02 0.423E+02 -.709E+02 -.641E+02 -.518E+02 0.852E+02 0.117E+02 0.946E+01 -.143E+02 0.815E-03 -.118E-02 -.780E-05
-.621E+02 0.660E+02 0.527E+02 0.740E+02 -.806E+02 -.651E+02 -.119E+02 0.146E+02 0.123E+02 -.143E-04 -.672E-02 0.446E-02
0.116E+02 -.615E+02 -.563E+02 -.119E+02 0.742E+02 0.724E+02 0.322E+00 -.126E+02 -.163E+02 0.473E-03 0.678E-02 0.337E-02
-.114E+02 0.394E+02 0.757E+02 0.135E+02 -.527E+02 -.927E+02 -.210E+01 0.133E+02 0.171E+02 0.570E-02 0.827E-03 -.252E-02
-.525E+01 -.412E+02 0.830E+02 0.914E+01 0.526E+02 -.985E+02 -.391E+01 -.114E+02 0.155E+02 0.409E-03 0.206E-02 0.285E-02
0.788E+01 0.479E+02 -.688E+02 -.981E+01 -.605E+02 0.849E+02 0.189E+01 0.126E+02 -.160E+02 0.560E-02 -.710E-02 -.516E-02
0.356E+02 -.335E+02 0.725E+02 -.474E+02 0.419E+02 -.871E+02 0.119E+02 -.832E+01 0.145E+02 0.880E-02 -.250E-02 -.159E-02
0.487E+02 0.138E+02 -.632E+02 -.617E+02 -.162E+02 0.787E+02 0.129E+02 0.235E+01 -.156E+02 0.193E-02 -.344E-02 -.379E-02
-.430E+02 -.593E+02 -.755E+02 0.566E+02 0.718E+02 0.898E+02 -.138E+02 -.125E+02 -.143E+02 0.376E-02 -.223E-02 -.397E-02
-.196E+02 0.291E+02 0.464E+02 0.319E+02 -.410E+02 -.581E+02 -.122E+02 0.120E+02 0.117E+02 0.369E-02 -.226E-03 -.389E-02
-.129E+02 -.616E+02 -.782E+02 0.184E+02 0.732E+02 0.942E+02 -.545E+01 -.115E+02 -.161E+02 0.338E-02 -.123E-02 -.397E-02
0.292E+02 -.332E+02 0.443E+02 -.322E+02 0.419E+02 -.568E+02 0.313E+01 -.883E+01 0.125E+02 0.335E-02 -.343E-02 -.416E-02
-.818E+01 0.976E+02 -.753E+02 0.951E+01 -.113E+03 0.921E+02 -.128E+01 0.155E+02 -.167E+02 0.240E-02 0.297E-02 0.603E-02
0.364E+02 0.435E+02 0.291E+02 -.465E+02 -.479E+02 -.407E+02 0.101E+02 0.443E+01 0.115E+02 0.202E-02 -.511E-03 0.318E-03
0.280E+02 -.274E+02 -.641E+02 -.332E+02 0.412E+02 0.761E+02 0.514E+01 -.138E+02 -.119E+02 0.205E-02 0.124E-02 0.362E-02
-.459E+02 -.155E+02 -.413E+02 0.602E+02 0.132E+02 0.578E+02 -.144E+02 0.230E+01 -.165E+02 0.129E-02 0.520E-02 0.542E-02
-.606E+01 -.404E+02 0.854E+02 0.153E+02 0.436E+02 -.994E+02 -.933E+01 -.321E+01 0.140E+02 0.147E-03 0.392E-02 0.565E-02
-.821E+01 -.272E+02 -.470E+02 0.104E+02 0.381E+02 0.608E+02 -.222E+01 -.110E+02 -.137E+02 -.100E-02 -.599E-02 -.313E-02
-.342E+02 0.276E+02 0.828E+02 0.443E+02 -.358E+02 -.991E+02 -.101E+02 0.826E+01 0.163E+02 0.842E-02 -.436E-02 -.298E-02
0.300E+02 -.461E+02 0.578E+02 -.368E+02 0.589E+02 -.740E+02 0.687E+01 -.129E+02 0.161E+02 -.168E-02 -.616E-02 -.516E-02
0.218E+02 0.422E+02 -.331E+02 -.248E+02 -.536E+02 0.458E+02 0.296E+01 0.113E+02 -.127E+02 0.632E-02 0.509E-02 0.269E-02
0.759E+02 -.257E+02 0.735E+02 -.909E+02 0.336E+02 -.893E+02 0.150E+02 -.791E+01 0.158E+02 0.978E-02 -.274E-02 -.156E-02
-.358E+02 -.116E+01 -.836E+02 0.485E+02 0.471E+01 0.101E+03 -.128E+02 -.351E+01 -.169E+02 0.295E-02 -.132E-02 0.422E-03
-.220E+02 0.281E+02 0.696E+02 0.356E+02 -.297E+02 -.900E+02 -.135E+02 0.156E+01 0.204E+02 -.129E-02 -.309E-02 -.202E-02
0.563E+02 -.485E+01 -.390E+02 -.670E+02 0.140E+02 0.470E+02 0.107E+02 -.915E+01 -.790E+01 0.135E-02 0.796E-03 0.472E-03
-.257E+02 0.532E+02 0.615E+02 0.306E+02 -.662E+02 -.777E+02 -.495E+01 0.129E+02 0.162E+02 0.189E-02 -.162E-03 0.432E-02
0.606E+01 -.383E+02 0.607E+02 -.486E+01 0.520E+02 -.757E+02 -.123E+01 -.138E+02 0.149E+02 0.166E-02 0.209E-02 0.233E-02
0.280E+02 0.408E+02 -.746E+02 -.350E+02 -.524E+02 0.905E+02 0.695E+01 0.116E+02 -.158E+02 0.118E-02 -.425E-02 -.432E-03
0.420E+02 -.986E+01 0.654E+02 -.552E+02 0.143E+02 -.813E+02 0.133E+02 -.447E+01 0.159E+02 0.124E-02 0.103E-02 0.610E-03
0.541E+02 0.450E+02 -.660E+02 -.670E+02 -.546E+02 0.803E+02 0.129E+02 0.962E+01 -.143E+02 0.128E-02 -.400E-03 0.207E-02
-.480E+02 -.266E+02 -.719E+02 0.603E+02 0.356E+02 0.865E+02 -.124E+02 -.902E+01 -.146E+02 0.340E-02 -.348E-02 0.140E-02
-.386E+02 0.464E+02 0.733E+02 0.528E+02 -.539E+02 -.901E+02 -.142E+02 0.750E+01 0.169E+02 -.265E-03 -.151E-02 0.230E-02
-.376E+02 -.210E+02 -.906E+02 0.471E+02 0.309E+02 0.109E+03 -.953E+01 -.995E+01 -.182E+02 -.267E-03 0.377E-03 -.134E-02
-.319E+01 0.442E+02 0.681E+02 0.394E+01 -.547E+02 -.825E+02 -.769E+00 0.105E+02 0.145E+02 0.426E-02 0.305E-02 0.304E-02
0.124E+02 -.330E+02 0.668E+02 -.130E+02 0.428E+02 -.807E+02 0.606E+00 -.995E+01 0.137E+02 0.177E-03 0.364E-02 0.190E-02
0.130E+02 0.413E+02 -.780E+02 -.182E+02 -.523E+02 0.962E+02 0.526E+01 0.111E+02 -.182E+02 0.452E-02 0.254E-02 -.356E-04
0.272E+02 -.544E+02 0.444E+02 -.387E+02 0.680E+02 -.550E+02 0.114E+02 -.137E+02 0.106E+02 0.283E-02 0.600E-02 0.469E-02
0.496E+02 0.268E+02 -.680E+02 -.642E+02 -.329E+02 0.841E+02 0.148E+02 0.616E+01 -.160E+02 0.228E-02 0.423E-02 0.284E-02
-.490E+02 -.111E+02 -.772E+02 0.645E+02 0.133E+02 0.953E+02 -.154E+02 -.230E+01 -.182E+02 0.416E-02 0.304E-02 0.180E-03
-.945E+01 0.352E+02 0.737E+02 0.219E+02 -.438E+02 -.896E+02 -.124E+02 0.868E+01 0.159E+02 0.141E-02 0.276E-02 0.949E-03
0.177E+02 -.432E+02 -.788E+02 -.191E+02 0.566E+02 0.964E+02 0.138E+01 -.135E+02 -.176E+02 0.261E-02 0.842E-03 -.485E-04
-.214E+02 0.374E+02 0.763E+02 0.253E+02 -.511E+02 -.939E+02 -.389E+01 0.137E+02 0.176E+02 0.194E-03 -.116E-02 -.316E-02
0.118E+02 -.533E+02 0.709E+02 -.138E+02 0.652E+02 -.884E+02 0.210E+01 -.119E+02 0.175E+02 0.348E-02 0.980E-04 -.101E-02
-.962E+01 0.958E+01 -.631E+02 0.118E+02 -.220E+02 0.818E+02 -.206E+01 0.125E+02 -.187E+02 0.418E-04 0.180E-02 -.879E-03
0.294E+02 -.439E+02 0.459E+02 -.405E+02 0.502E+02 -.578E+02 0.112E+02 -.622E+01 0.119E+02 0.144E-03 -.363E-03 -.571E-02
0.422E+02 0.119E+02 -.667E+02 -.542E+02 -.182E+02 0.811E+02 0.121E+02 0.621E+01 -.144E+02 0.220E-02 -.613E-03 -.280E-02
-.223E+02 -.328E+02 -.488E+02 0.351E+02 0.442E+02 0.602E+02 -.128E+02 -.114E+02 -.115E+02 0.121E-02 -.113E-02 -.131E-02
0.192E+01 0.450E+02 0.486E+02 0.798E+01 -.563E+02 -.597E+02 -.995E+01 0.112E+02 0.111E+02 -.351E-03 -.236E-02 -.993E-03
-.238E+02 -.482E+02 -.529E+02 0.255E+02 0.575E+02 0.658E+02 -.162E+01 -.932E+01 -.130E+02 0.270E-02 0.967E-02 0.752E-02
-.640E+02 0.332E+02 0.439E+02 0.734E+02 -.440E+02 -.579E+02 -.945E+01 0.111E+02 0.138E+02 -.465E-02 0.638E-02 -.650E-02
0.266E+01 -.497E+02 0.812E+02 -.638E+01 0.618E+02 -.968E+02 0.369E+01 -.121E+02 0.157E+02 0.418E-02 0.648E-02 0.794E-02
-.159E+02 0.543E+02 -.695E+02 0.135E+02 -.662E+02 0.851E+02 0.247E+01 0.120E+02 -.156E+02 -.164E-02 -.461E-02 -.107E-01
0.339E+02 -.287E+02 0.676E+02 -.461E+02 0.358E+02 -.819E+02 0.122E+02 -.708E+01 0.142E+02 -.368E-02 0.225E-02 0.119E-03
0.251E+02 0.424E+02 -.500E+02 -.363E+02 -.524E+02 0.630E+02 0.112E+02 0.100E+02 -.129E+02 0.578E-02 0.358E-03 -.240E-03
-.101E+03 -.518E+02 -.690E+02 0.117E+03 0.639E+02 0.826E+02 -.160E+02 -.121E+02 -.134E+02 -.338E-02 0.809E-03 -.102E-01
-.462E+02 0.210E+02 0.551E+02 0.592E+02 -.289E+02 -.694E+02 -.130E+02 0.796E+01 0.144E+02 0.479E-02 -.180E-03 -.612E-02
-.123E+02 -.523E+02 -.768E+02 0.133E+02 0.638E+02 0.916E+02 -.108E+01 -.114E+02 -.148E+02 -.919E-03 -.136E-02 -.794E-02
-.907E+01 -.291E+02 0.486E+02 0.866E+01 0.398E+02 -.628E+02 0.476E+00 -.107E+02 0.143E+02 0.170E-02 -.361E-02 -.754E-02
-.253E+02 0.843E+02 -.639E+02 0.291E+02 -.973E+02 0.787E+02 -.377E+01 0.131E+02 -.147E+02 -.610E-03 0.366E-02 0.115E-01
0.291E+02 0.161E+02 0.405E+02 -.406E+02 -.158E+02 -.537E+02 0.115E+02 -.258E+00 0.131E+02 -.378E-02 0.950E-03 0.220E-02
0.165E+02 -.863E+01 -.870E+02 -.260E+02 0.167E+02 0.103E+03 0.941E+01 -.805E+01 -.157E+02 -.504E-03 0.111E-02 0.313E-02
-.664E+02 -.370E+02 -.616E+02 0.800E+02 0.386E+02 0.800E+02 -.136E+02 -.159E+01 -.184E+02 0.321E-03 0.892E-02 0.887E-02
-.386E+02 -.321E+02 0.104E+03 0.511E+02 0.328E+02 -.122E+03 -.124E+02 -.593E+00 0.174E+02 0.618E-03 0.554E-02 0.684E-02
-.320E+02 -.323E+02 -.532E+02 0.375E+02 0.432E+02 0.683E+02 -.555E+01 -.108E+02 -.152E+02 0.707E-02 -.252E-02 0.255E-02
0.980E+01 0.556E+02 0.748E+02 -.171E+02 -.684E+02 -.896E+02 0.733E+01 0.128E+02 0.149E+02 0.136E-02 -.509E-02 -.811E-02
-.121E+01 -.274E+02 0.622E+02 -.312E+00 0.372E+02 -.755E+02 0.156E+01 -.100E+02 0.132E+02 0.637E-02 -.877E-02 0.130E-02
-.390E+02 0.366E+02 -.508E+02 0.442E+02 -.484E+02 0.637E+02 -.523E+01 0.118E+02 -.130E+02 -.157E-02 -.131E-02 -.432E-02
0.360E+02 -.305E+01 0.841E+02 -.490E+02 0.398E+01 -.101E+03 0.130E+02 -.912E+00 0.165E+02 -.653E-03 -.724E-02 0.633E-03
0.351E+02 -.804E+00 -.616E+02 -.487E+02 0.103E+01 0.788E+02 0.136E+02 -.264E+00 -.172E+02 0.818E-02 -.414E-02 -.869E-03
-.648E+02 0.116E+02 -.826E+02 0.807E+02 -.103E+02 0.996E+02 -.158E+02 -.132E+01 -.170E+02 0.558E-04 -.125E-02 -.955E-02
-.474E+02 0.359E+02 0.652E+02 0.612E+02 -.430E+02 -.804E+02 -.138E+02 0.716E+01 0.152E+02 0.716E-02 -.417E-02 -.499E-02
0.151E+02 -.306E+02 -.733E+02 -.218E+02 0.441E+02 0.889E+02 0.661E+01 -.135E+02 -.157E+02 0.155E-02 0.296E-03 -.152E-02
-.256E+02 0.491E+02 0.605E+02 0.280E+02 -.593E+02 -.759E+02 -.240E+01 0.102E+02 0.155E+02 -.728E-03 -.240E-02 0.755E-02
-.207E+02 -.400E+02 0.703E+02 0.233E+02 0.539E+02 -.867E+02 -.254E+01 -.140E+02 0.163E+02 0.214E-02 0.255E-02 -.208E-02
0.327E+02 0.339E+02 -.959E+02 -.437E+02 -.439E+02 0.114E+03 0.110E+02 0.997E+01 -.180E+02 -.104E-03 -.743E-02 0.236E-02
0.140E+02 -.486E+02 0.363E+02 -.233E+02 0.635E+02 -.455E+02 0.934E+01 -.149E+02 0.925E+01 -.294E-02 -.175E-02 0.883E-03
0.248E+02 0.377E+02 -.672E+02 -.371E+02 -.458E+02 0.807E+02 0.123E+02 0.804E+01 -.135E+02 -.106E-02 -.160E-02 0.139E-02
-.530E+02 -.895E+01 -.632E+02 0.652E+02 0.145E+02 0.781E+02 -.123E+02 -.552E+01 -.149E+02 0.160E-02 -.326E-02 0.960E-02
-.493E+02 0.360E+02 0.577E+02 0.612E+02 -.416E+02 -.714E+02 -.118E+02 0.558E+01 0.138E+02 0.465E-02 -.132E-02 0.691E-02
-.578E+02 -.342E+02 -.406E+02 0.671E+02 0.452E+02 0.545E+02 -.929E+01 -.110E+02 -.139E+02 0.417E-02 -.695E-02 0.514E-02
-.181E+02 0.287E+02 0.539E+02 0.170E+02 -.379E+02 -.649E+02 0.122E+01 0.905E+01 0.110E+02 -.129E-02 -.100E-02 0.106E-02
0.519E+02 -.204E+02 0.622E+02 -.713E+02 0.245E+02 -.769E+02 0.195E+02 -.422E+01 0.146E+02 0.187E-02 0.264E-02 0.500E-02
0.480E+02 0.886E+01 -.626E+02 -.663E+02 -.120E+02 0.771E+02 0.183E+02 0.304E+01 -.146E+02 -.858E-03 0.351E-02 -.252E-02
0.187E+02 -.418E+02 0.370E+02 -.267E+02 0.526E+02 -.445E+02 0.790E+01 -.108E+02 0.745E+01 -.285E-02 0.555E-02 0.672E-02
0.636E+01 0.462E+02 -.292E+02 -.135E+02 -.601E+02 0.345E+02 0.720E+01 0.139E+02 -.537E+01 0.350E-02 0.389E-02 0.738E-02
-.647E+02 0.473E+01 -.788E+02 0.783E+02 -.716E+01 0.972E+02 -.136E+02 0.246E+01 -.183E+02 -.203E-02 0.721E-03 -.607E-02
-.474E+02 0.119E+02 0.802E+02 0.612E+02 -.156E+02 -.973E+02 -.139E+02 0.368E+01 0.170E+02 0.401E-02 0.285E-02 -.730E-03
0.359E+01 -.525E+02 -.826E+02 -.756E+01 0.669E+02 0.100E+03 0.397E+01 -.144E+02 -.175E+02 0.102E-03 0.170E-02 -.365E-02
-.452E+02 0.579E+02 0.662E+02 0.548E+02 -.737E+02 -.834E+02 -.966E+01 0.158E+02 0.173E+02 -.153E-02 -.252E-02 -.159E-02
-.109E+02 -.607E+02 0.669E+02 0.109E+02 0.733E+02 -.849E+02 0.243E-01 -.126E+02 0.179E+02 -.226E-03 0.670E-03 -.581E-02
-.451E+00 0.180E+02 -.699E+02 -.199E+01 -.310E+02 0.880E+02 0.247E+01 0.129E+02 -.181E+02 -.910E-03 0.345E-02 0.209E-02
0.196E+02 -.101E+03 0.377E+02 -.276E+02 0.122E+03 -.441E+02 0.798E+01 -.208E+02 0.646E+01 -.373E-02 0.134E-03 -.240E-02
0.295E+02 0.209E+02 -.449E+02 -.391E+02 -.274E+02 0.549E+02 0.961E+01 0.641E+01 -.996E+01 -.258E-02 -.281E-04 -.550E-02
-.885E+02 0.566E+02 0.581E+02 0.105E+03 -.700E+02 -.715E+02 -.166E+02 0.134E+02 0.134E+02 -.512E-03 -.523E-02 0.396E-04
-.289E+01 -.152E+01 0.752E+01 0.965E+00 0.415E+01 -.621E+01 0.176E+01 -.258E+01 -.123E+01 -.540E-02 0.145E-02 -.595E-02
0.254E+00 -.853E+01 0.133E+02 0.285E+01 0.106E+02 -.122E+02 -.299E+01 -.192E+01 -.106E+01 0.266E-03 0.150E-02 0.371E-02
0.121E+02 0.631E+01 -.219E+02 -.142E+02 -.875E+01 0.204E+02 0.208E+01 0.240E+01 0.144E+01 -.124E-02 0.291E-03 -.291E-02
0.379E+01 0.176E+01 -.149E+02 -.558E+01 -.482E+01 0.137E+02 0.157E+01 0.292E+01 0.958E+00 -.362E-03 0.228E-03 -.215E-02
0.317E+01 0.597E+01 -.138E+02 -.395E+01 -.962E+01 0.132E+02 0.781E+00 0.365E+01 0.455E+00 -.117E-02 -.111E-02 0.163E-02
0.354E+01 -.166E+01 0.171E+02 -.384E+00 0.350E+01 -.161E+02 -.305E+01 -.167E+01 -.908E+00 0.695E-03 0.675E-03 0.144E-02
0.359E+01 -.159E+01 -.903E+01 -.218E+01 0.413E+01 0.791E+01 -.132E+01 -.240E+01 0.103E+01 0.146E-03 -.224E-02 -.116E-02
-.650E+01 -.130E+02 0.141E+02 0.905E+01 0.152E+02 -.129E+02 -.242E+01 -.198E+01 -.122E+01 -.122E-02 0.234E-02 0.294E-02
-.102E+02 -.422E+01 -.159E+02 0.907E+01 0.201E+01 0.149E+02 0.104E+01 0.233E+01 0.820E+00 0.271E-03 -.124E-02 0.205E-02
0.249E+01 0.388E+02 -.450E+01 -.265E+01 -.439E+02 0.596E+01 0.140E+00 0.514E+01 -.149E+01 -.117E-02 0.148E-03 -.137E-02
0.461E+02 -.390E+00 -.332E+01 -.513E+02 0.556E-01 0.441E+01 0.520E+01 0.298E+00 -.117E+01 -.354E-03 0.435E-03 0.125E-02
0.415E+00 -.435E+02 -.303E+01 0.170E+00 0.487E+02 0.231E+01 -.651E+00 -.523E+01 0.814E+00 -.298E-03 0.427E-03 -.565E-03
0.272E+01 -.417E+02 0.397E+01 -.275E+01 0.468E+02 -.539E+01 0.429E-01 -.512E+01 0.148E+01 0.118E-04 0.219E-03 -.690E-03
0.146E+02 -.368E+02 0.118E+02 -.155E+02 0.415E+02 -.140E+02 0.958E+00 -.473E+01 0.223E+01 -.782E-04 0.164E-03 0.501E-03
0.459E+02 -.229E+01 -.341E+01 -.511E+02 0.214E+01 0.483E+01 0.509E+01 0.994E-01 -.151E+01 -.451E-04 0.176E-03 0.607E-03
-.655E+00 0.422E+02 0.593E+01 0.629E+00 -.475E+02 -.720E+01 -.111E-01 0.525E+01 0.131E+01 -.172E-03 -.215E-02 -.105E-02
0.452E+02 0.130E+01 0.456E+00 -.505E+02 -.182E+01 0.300E+00 0.529E+01 0.549E+00 -.823E+00 -.259E-03 0.510E-03 0.555E-03
0.903E+01 -.361E+02 0.452E+01 -.948E+01 0.409E+02 -.631E+01 0.461E+00 -.503E+01 0.187E+01 -.758E-04 0.692E-03 0.351E-03
-.180E+02 -.437E+01 0.372E+02 0.211E+02 0.442E+01 -.417E+02 -.300E+01 -.956E-01 0.451E+01 -.114E-02 0.720E-03 -.132E-02
-.537E+01 0.122E+02 0.362E+02 0.597E+01 -.151E+02 -.407E+02 -.526E+00 0.296E+01 0.451E+01 0.402E-03 -.151E-03 0.959E-04
-.109E+02 0.109E+02 -.396E+02 0.137E+02 -.120E+02 0.442E+02 -.277E+01 0.103E+01 -.453E+01 0.157E-03 0.157E-03 0.809E-04
-.157E+02 0.187E+01 -.375E+02 0.189E+02 -.200E+01 0.421E+02 -.313E+01 0.370E-01 -.448E+01 0.409E-03 -.827E-06 -.123E-03
-.175E+02 -.934E+01 -.340E+02 0.208E+02 0.107E+02 0.380E+02 -.328E+01 -.137E+01 -.406E+01 -.345E-03 0.506E-04 0.542E-03
-.273E+01 0.152E+02 0.364E+02 0.292E+01 -.182E+02 -.411E+02 -.127E+00 0.293E+01 0.461E+01 0.322E-03 -.332E-03 -.547E-03
0.168E+02 -.618E+01 -.355E+02 -.199E+02 0.641E+01 0.402E+02 0.308E+01 -.138E+00 -.456E+01 -.943E-03 -.157E-03 0.899E-03
-.865E+01 0.111E+02 0.391E+02 0.977E+01 -.140E+02 -.436E+02 -.103E+01 0.290E+01 0.450E+01 -.502E-03 0.123E-03 -.224E-03
-.179E+02 -.302E+01 -.377E+02 0.211E+02 0.367E+01 0.423E+02 -.317E+01 -.668E+00 -.445E+01 0.338E-03 -.336E-03 0.162E-02
-----------------------------------------------------------------------------------------------
-.894E+01 0.149E+02 -.347E+01 0.266E-12 0.902E-12 0.924E-13 0.891E+01 -.149E+02 0.349E+01 0.141E-01 -.504E-02 0.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44262 1.30757 0.04914 -0.139223 -0.061717 -0.027750
4.07259 1.03470 5.48138 -0.101719 0.012644 0.090678
1.11884 3.84126 1.84395 0.054123 -0.166300 -0.027377
3.60120 3.51104 3.65114 0.014334 -0.097978 0.045986
1.62354 1.28718 7.35310 -0.069503 -0.123609 0.020070
3.90603 0.82979 12.93367 0.011226 0.015408 0.015668
0.95947 3.89118 9.07852 -0.053959 -0.192094 -0.039664
3.37639 3.49529 11.00224 -0.156515 -0.108461 -0.113014
1.60044 6.33408 -0.00630 -0.012366 0.159761 0.002669
4.04855 6.07349 5.36949 -0.019043 -0.018973 0.059133
0.97519 8.74513 1.88563 0.023329 0.026194 0.031136
3.43986 8.48069 3.60525 0.003772 0.034783 -0.015658
1.35276 6.47783 7.23395 0.000747 -0.012033 0.006053
4.00319 5.86536 12.84668 0.078904 -0.004954 -0.034470
0.88319 8.79718 9.24796 -0.014627 0.011600 -0.090579
3.43048 8.30408 11.00222 0.040988 -0.066686 -0.099110
1.36164 11.23316 0.09157 0.032442 0.112725 -0.069721
4.06974 10.89936 5.48778 0.035961 0.163810 0.149713
0.77552 13.65663 1.97101 0.068222 -0.001216 0.086797
3.40611 13.28582 3.62610 0.055453 0.025927 0.011744
1.43176 11.31045 7.42576 0.162710 0.179510 -0.051056
4.02206 10.75594 12.85090 0.016677 0.092019 0.046531
1.15623 13.70090 9.34865 0.062012 -0.056649 0.015685
3.70317 13.12874 11.02246 0.015192 0.051898 -0.041050
6.39787 1.40413 0.04821 0.065576 0.001487 0.054785
8.86108 1.06593 5.54026 0.001640 -0.063474 -0.081750
6.01121 3.94792 1.79575 0.009574 -0.028449 0.100853
8.44155 3.47845 3.66620 0.001012 -0.063664 0.127991
6.47702 1.47486 7.39089 -0.024449 0.033251 0.037029
8.75176 0.86531 12.87381 -0.034021 -0.065937 -0.052180
5.85150 4.05647 9.10401 0.035825 0.004517 0.050619
8.25508 3.56323 11.01940 -0.053496 -0.155796 -0.120013
6.42283 6.40215 14.63212 -0.007315 0.074230 -0.139950
9.00151 5.89274 5.52059 -0.050289 0.082393 -0.070199
5.84687 8.77911 1.78336 -0.084255 0.061913 0.089843
8.43229 8.31284 3.68748 -0.013404 -0.064090 0.012905
6.44567 6.45959 7.16597 -0.008104 0.051084 -0.085082
8.92737 5.89376 12.89428 -0.057862 -0.040246 -0.119543
5.90693 8.77794 9.16492 -0.017223 0.076817 -0.075002
8.33520 8.25179 10.99481 -0.017835 0.039441 -0.069883
6.46768 11.21144 0.03659 -0.078026 0.061368 0.011712
8.88888 10.80244 5.55532 0.042644 0.135508 0.004840
5.82448 13.69889 1.87608 -0.030372 0.015295 0.008287
8.16123 13.32634 3.83477 -0.030419 0.033874 -0.051658
6.49243 11.21500 7.37631 -0.147591 0.047121 -0.121513
8.83107 10.68811 12.83050 0.077019 0.029072 -0.013880
6.07038 13.69642 9.16676 -0.050775 -0.070550 0.036863
8.49648 13.14414 11.03890 -0.057926 0.024328 -0.076461
11.18002 1.37849 -0.02815 0.045243 -0.119442 -0.039662
13.63774 0.89608 5.48881 0.178465 -0.167523 0.059014
10.89325 3.85320 1.81301 -0.125693 -0.139152 0.023409
13.35713 3.38105 3.64892 -0.012861 -0.178705 0.113252
11.32894 1.53590 7.35781 0.142698 -0.042253 0.008763
13.66058 0.92822 12.96781 0.017250 0.046797 0.105090
10.77903 4.02835 9.18951 -0.065236 -0.022408 0.142306
13.23700 3.56235 11.00936 -0.019145 -0.073058 -0.036382
11.39866 6.34261 0.02235 0.033115 0.067726 0.074133
13.71910 5.87619 5.47684 -0.029823 0.027140 -0.030131
10.81385 8.83849 1.85273 0.019156 0.015770 0.094861
13.22384 8.34042 3.68544 -0.021574 0.044922 0.041805
11.38365 6.42838 7.37134 -0.056400 -0.025605 0.053711
13.85569 5.96264 12.88588 0.010367 -0.032364 -0.103051
10.78257 8.83958 9.19878 -0.034988 0.043292 -0.021301
13.17492 8.47560 11.15042 0.008149 -0.058016 -0.069901
11.09000 11.30359 0.00188 -0.009218 0.077570 0.058283
13.74372 10.77689 5.58071 0.000400 0.052396 -0.058071
10.46475 13.64391 1.80641 0.024788 0.018809 0.033389
12.92228 13.23332 3.74364 0.051837 0.179013 0.055862
11.31817 11.24634 7.38344 0.104685 0.070660 0.074286
13.71770 10.90519 12.90523 0.021378 0.093799 -0.056065
10.94927 13.73391 9.16267 0.055559 0.028203 -0.012925
13.43195 13.28823 11.08210 -0.040660 0.049928 0.079482
1.06764 0.38917 1.33239 0.021862 0.098578 -0.035748
4.02385 2.04032 4.21030 -0.024276 0.126791 -0.060342
1.36395 2.82879 0.58846 0.012124 0.245221 0.133077
3.78374 4.52900 4.90849 -0.052534 0.026044 0.037916
4.47370 3.85601 2.31931 0.069603 0.048620 0.048650
2.05791 3.50056 3.13619 -0.064949 0.030731 -0.057476
3.10660 1.50469 6.70105 0.165610 0.021274 -0.096691
1.77371 0.30679 8.66969 0.024502 0.067369 0.019696
1.17057 2.71491 7.97151 -0.091030 0.139352 0.077883
3.70317 4.34407 12.35471 -0.006428 0.089471 0.071188
4.41901 3.76259 9.78114 -0.135451 0.022267 0.006251
1.93361 3.91602 10.36976 0.076357 -0.012887 0.104833
2.92908 0.93187 -0.47869 0.188026 -0.059222 -0.059483
0.47353 1.15433 13.45915 0.033906 -0.003143 0.077100
1.40765 5.31274 1.23648 -0.022148 -0.006569 0.091313
3.81310 6.95480 4.01284 0.006889 0.002808 -0.013457
1.29912 7.80577 0.60811 0.047827 -0.165104 -0.077516
3.70163 9.40053 4.93902 -0.051254 -0.099625 -0.020447
4.27719 8.94806 2.27827 -0.003399 -0.000285 -0.021565
1.86816 8.47775 3.21655 -0.056713 0.022361 -0.051695
0.55435 6.14330 5.84441 0.017997 0.007861 -0.009104
1.15021 5.26871 8.28975 0.002828 0.055718 -0.061829
3.75075 6.80685 11.54646 0.020662 0.005059 -0.000392
0.71480 7.77713 7.99782 0.024928 -0.065584 0.006997
3.59974 9.27247 12.30729 -0.044655 0.025774 0.050573
4.37728 8.65265 9.70990 -0.023925 0.015677 0.061466
1.91793 8.32236 10.41216 -0.013870 -0.018776 0.021411
3.12505 6.25947 14.15809 -0.091410 0.018512 0.008131
0.65755 6.06130 13.42387 0.024291 -0.022192 0.044794
1.28899 10.24778 1.37765 -0.029071 -0.067838 0.041895
3.87934 11.82656 4.15047 0.007227 -0.000734 -0.028403
0.75653 12.63140 0.71518 0.045372 -0.035482 -0.090403
3.61846 14.30788 4.88879 0.065810 0.038555 -0.074089
4.24920 13.65799 2.28745 -0.030198 -0.038606 -0.006648
1.84781 13.28846 3.15291 -0.050479 0.000361 -0.055387
0.55401 11.00519 6.08013 -0.084182 -0.045312 -0.077028
1.40300 10.18010 8.58455 0.001069 -0.197984 0.114993
4.09060 11.61493 11.44409 0.051399 -0.026431 -0.006249
0.82790 12.63917 8.17092 -0.033574 0.012093 -0.022384
3.97170 14.01193 12.37233 0.010084 -0.038665 -0.018379
4.54132 13.64485 9.72270 -0.026457 -0.037253 0.055035
2.14614 13.18181 10.53780 -0.010626 -0.039279 -0.012747
0.48009 10.69784 13.55198 0.041922 -0.009208 -0.017691
6.10476 0.47840 1.34951 -0.000896 0.049617 -0.090514
8.70244 1.95610 4.18302 -0.034643 0.037788 0.025914
6.29514 2.94099 0.55756 -0.020688 -0.039734 0.010282
8.67614 4.39717 4.98777 -0.035828 0.000001 0.027726
9.37863 3.86303 2.40418 0.095370 0.023009 -0.016818
6.92259 3.65495 3.11524 -0.084155 -0.019102 -0.029172
7.98787 1.56938 6.81112 -0.125694 0.048215 0.070737
5.55737 0.96004 6.14257 0.030577 0.059140 0.041656
6.40914 0.47932 8.68480 0.012137 0.140205 -0.164763
6.09459 2.94456 7.94570 0.069627 -0.130579 -0.031069
8.62797 4.37065 12.39022 0.045823 0.127589 0.145210
9.32728 3.70191 9.80176 -0.006491 0.019578 -0.043724
6.89650 4.14740 10.33128 -0.067201 0.003912 0.126528
7.89912 1.08519 -0.47609 -0.061355 -0.002111 0.049495
5.39672 1.20413 13.49900 -0.107047 -0.019261 -0.024386
6.27644 5.43306 1.20253 0.010843 -0.065494 0.082284
8.96997 6.86595 4.22860 -0.002524 0.027089 0.006401
5.96689 7.87754 0.41784 0.022424 -0.114919 -0.076589
8.59604 9.32997 4.95898 0.008925 -0.078754 -0.070461
9.27030 8.77644 2.36533 -0.050787 -0.038158 -0.036810
8.01495 6.26545 6.77228 -0.068301 0.034199 0.021479
5.63750 6.24036 5.76904 0.050316 -0.036717 0.025020
5.88527 5.47152 8.31753 -0.007304 -0.047779 0.086024
8.74666 6.78420 11.54027 0.019558 -0.059456 0.034109
6.19725 7.94474 7.79152 -0.020041 -0.050569 -0.038228
8.41724 9.21157 12.30629 0.038057 0.059676 0.050226
9.24944 8.65242 9.70809 0.046044 -0.005186 0.013637
6.81414 8.28261 10.41817 0.033042 0.019430 -0.005866
7.96683 6.37218 14.11811 -0.052982 0.037001 0.045476
5.55217 5.95065 13.33463 -0.013660 -0.002189 0.068811
6.39825 10.25354 1.35017 -0.000277 -0.025123 -0.011799
8.54299 11.83486 4.34401 -0.015309 -0.012534 0.030331
6.11761 12.69961 0.62295 0.022624 -0.125458 -0.163148
8.38042 14.29132 5.12709 0.061641 0.069068 0.010890
9.05053 13.80748 2.56909 -0.050969 -0.023078 0.083226
6.63021 13.36009 3.25770 0.108910 -0.003746 0.012991
8.04052 11.06670 6.92496 0.065166 -0.044878 -0.081667
5.62302 10.84054 6.03882 0.033511 0.004504 -0.004086
6.16682 10.32449 8.70286 -0.024375 -0.119172 0.087176
8.75958 11.61430 11.49165 0.018548 -0.051229 -0.000351
6.21942 12.75154 7.85422 0.044004 -0.053123 -0.058128
8.67403 14.02451 12.39108 0.108561 0.038112 0.029940
9.46567 13.59784 9.81085 -0.000352 0.006482 0.004568
6.98753 13.27739 10.43738 0.111447 -0.031062 0.019818
7.93346 11.22123 14.07855 0.039204 -0.043534 -0.091907
5.50143 10.70639 13.55227 -0.051000 -0.061787 -0.005097
10.86442 0.36298 1.19558 0.039363 0.070810 -0.011857
13.72534 1.90172 4.20782 -0.061003 0.287242 -0.150209
10.95043 2.88278 0.51101 -0.021806 0.107334 0.082334
13.47662 4.35967 4.94687 0.027536 0.081233 0.026304
14.31989 3.78355 2.40043 0.087758 0.009466 -0.048418
11.84731 3.38016 3.03595 0.105107 0.012191 0.112011
12.84908 1.51960 6.77502 -0.170709 0.009880 0.163424
10.38754 1.10921 6.09527 -0.005962 0.077402 0.040031
11.16729 0.53345 8.64061 0.016777 -0.000351 0.043678
11.04296 3.03024 7.93188 0.072523 -0.042354 0.023829
13.63859 4.45279 12.31015 0.009571 0.111893 0.095490
14.20618 3.73685 9.71680 -0.058607 0.049623 -0.047245
11.76829 3.98595 10.46608 -0.064991 0.023581 0.075716
12.74563 1.19321 -0.43615 -0.039841 0.045312 0.011951
10.30455 1.14741 13.33073 0.059070 0.048790 0.064835
11.27388 5.32972 1.28636 0.001922 0.109612 -0.057133
13.30078 6.81734 4.22445 0.004213 -0.009839 -0.031897
11.06826 7.81174 0.62451 0.045947 -0.172438 -0.112530
13.61105 9.29165 4.94617 -0.005479 -0.062107 -0.017579
14.16289 8.57059 2.37272 -0.027926 0.016462 -0.030167
11.70401 8.59255 3.18837 -0.014850 -0.040955 -0.016514
12.91118 6.18371 6.87197 0.030342 -0.033079 -0.029725
10.50916 5.99135 6.08505 -0.011282 0.001239 -0.055485
10.92284 5.54397 8.64615 -0.015425 0.030891 -0.054635
13.57743 6.97741 11.64350 0.042876 0.053364 -0.005864
11.14486 7.96175 7.86855 0.003321 -0.071166 -0.097130
13.17027 9.43457 12.46534 -0.012746 -0.023845 -0.019502
14.17566 8.99591 9.98126 0.032249 0.022829 0.027069
11.68831 8.46202 10.49255 0.067938 -0.020752 -0.023304
12.91796 6.28508 14.17080 -0.124847 0.002368 0.055606
10.43477 5.98369 13.48791 0.074415 -0.003563 0.025908
11.16655 10.29993 1.27498 -0.027961 0.015010 -0.008219
13.30828 11.80200 4.39713 0.100291 -0.110961 0.008195
10.27819 12.62133 0.56074 0.080696 -0.091953 -0.093492
12.80376 14.30921 4.95853 0.005583 -0.090595 -0.091173
14.05123 13.69638 2.67167 -0.086877 -0.034393 0.020157
11.53586 13.10446 2.90874 0.025577 0.026709 -0.011824
12.85280 10.95424 6.93283 -0.033635 0.031621 0.000951
10.43647 10.93730 6.05057 -0.136546 -0.033719 -0.111164
10.95846 10.38448 8.71656 -0.002037 -0.103936 -0.009596
13.82006 11.76444 11.48697 -0.020449 -0.041131 0.057608
11.13160 12.79734 7.84822 0.017334 -0.038745 -0.029421
13.46290 14.09586 12.50265 0.022296 -0.069436 -0.019702
14.46230 14.02182 10.06375 -0.008101 -0.006045 0.032715
11.97547 13.35898 10.36999 0.003110 -0.039758 0.034387
10.34221 10.65665 13.42982 -0.116032 -0.013602 -0.071163
0.61905 0.45296 6.02775 -0.163590 0.062161 0.076970
3.18877 1.73672 11.49612 0.112323 0.116973 0.045914
3.12346 6.75804 6.82453 -0.048509 -0.044280 -0.071717
3.14941 11.67532 6.89639 -0.218921 -0.140249 -0.232267
3.00454 11.63764 14.13380 -0.001486 -0.009528 -0.097583
7.97643 1.81131 11.48899 0.099494 0.162149 0.132366
6.70364 7.97956 3.19679 0.092717 0.141228 -0.095471
13.01469 1.80471 11.48857 0.128968 0.134151 -0.024627
12.75009 11.81175 14.18875 -0.103216 0.117095 -0.124319
0.59163 14.12175 6.33892 -0.022442 0.022243 -0.033237
2.11482 1.67540 11.74744 -0.071070 -0.035969 -0.078459
3.25650 7.84072 6.64752 -0.066883 0.005270 0.095505
3.13127 12.73342 6.58080 0.012335 0.026023 0.059149
2.78265 12.61042 13.65689 0.041349 -0.029527 0.071929
6.91942 1.79294 11.81174 -0.040354 -0.052610 -0.091787
6.71396 6.91368 2.91964 -0.037888 -0.034881 0.046606
11.93190 1.68961 11.67029 -0.031788 0.028321 -0.066559
12.63475 12.83777 13.79589 0.018257 -0.177584 0.083041
1.23155 0.48258 5.11691 0.031993 -0.040530 -0.059216
3.30654 1.12549 10.58942 0.070523 0.028143 -0.025338
3.69262 6.54158 7.74040 0.023926 -0.081245 0.024179
3.78132 11.65575 7.78956 0.050502 -0.086700 0.174485
3.67882 11.90217 0.23510 -0.029671 -0.038401 0.017427
8.01291 1.21635 10.56979 0.057006 -0.061737 -0.127887
6.08401 8.02957 4.09601 -0.023017 0.089001 0.125113
13.22673 1.21105 10.58774 0.086622 0.048122 0.016692
13.37746 11.92601 0.35067 0.039419 -0.020580 0.127227
-----------------------------------------------------------------------------------
total drift: -0.017802 0.024181 0.020056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1773.8846594755 eV
energy without entropy= -1774.0702294698 energy(sigma->0) = -1773.94651614
d Force = 0.1570362E-02[ 0.116E-03, 0.302E-02] d Energy = 0.1502117E-02 0.682E-04
d Force =-0.6854595E+00[-0.675E+00,-0.695E+00] d Ewald =-0.6854596E+00 0.339E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.7084854E-02 (-0.2825592E+01)
number of electron 1151.9999951 magnetization
augmentation part 79.3100617 magnetization
free energy = -0.177387757931E+04 energy without entropy= -0.177406099017E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.5365321E-01 (-0.6046794E-01)
number of electron 1151.9999951 magnetization
augmentation part 79.3117206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
0.8557
free energy = -0.177393123252E+04 energy without entropy= -0.177411343321E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4142009E-02 (-0.1191660E-02)
number of electron 1151.9999951 magnetization
augmentation part 79.3084255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
1.0071 1.8046
free energy = -0.177392709052E+04 energy without entropy= -0.177410731483E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2715743E-02 (-0.9430808E-03)
number of electron 1151.9999951 magnetization
augmentation part 79.3082330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
2.1362 0.9657 0.6324
free energy = -0.177392437477E+04 energy without entropy= -0.177409853047E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7130032E-04 (-0.5779745E-03)
number of electron 1151.9999951 magnetization
augmentation part 79.3077663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0353
2.1787 0.8495 0.6777 0.4352
free energy = -0.177392430347E+04 energy without entropy= -0.177409641524E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1646811E-03 (-0.8871638E-04)
number of electron 1151.9999951 magnetization
augmentation part 79.3076822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.2070 0.7399 0.7399 0.5916 0.5916
free energy = -0.177392413879E+04 energy without entropy= -0.177409523921E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1768864E-03 (-0.1451852E-04)
number of electron 1151.9999951 magnetization
augmentation part 79.3076765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.3853 1.2440 1.2440 0.7125 0.7125 0.5472
free energy = -0.177392396190E+04 energy without entropy= -0.177409382281E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4590503E-03 (-0.1902305E-04)
number of electron 1151.9999951 magnetization
augmentation part 79.3076998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
2.4628 1.3639 1.3639 0.7540 0.7540 0.6225 0.6225
free energy = -0.177392350285E+04 energy without entropy= -0.177408868095E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 9) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1745961E-03 (-0.4688602E-04)
number of electron 1151.9999951 magnetization
augmentation part 79.3077029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
2.5480 1.3314 1.3314 0.9758 0.9758 0.5772 0.5772 0.5445
free energy = -0.177392332826E+04 energy without entropy= -0.177408566585E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 10) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1960210E-03 (-0.2683681E-04)
number of electron 1151.9999951 magnetization
augmentation part 79.3078098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
2.6327 1.7585 1.0843 1.0843 1.1010 0.5910 0.5910 0.5629 0.5629
free energy = -0.177392313224E+04 energy without entropy= -0.177408225040E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 11) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1759352E-03 (-0.1276580E-04)
number of electron 1151.9999951 magnetization
augmentation part 79.3076405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
4.0049 2.5654 1.4495 1.4495 0.9313 0.9313 0.7005 0.6086 0.6086 0.4388
free energy = -0.177392295630E+04 energy without entropy= -0.177407892339E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 12) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.3157386E-03 (-0.2508699E-04)
number of electron 1151.9999951 magnetization
augmentation part 79.3074540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
5.6861 2.5283 1.2761 1.2761 1.0837 1.0837 0.6154 0.6154 0.6802 0.6802
0.4171
free energy = -0.177392264056E+04 energy without entropy= -0.177407164209E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 13) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8642630E-05 (-0.1076335E-03)
number of electron 1151.9999951 magnetization
augmentation part 79.3077521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
6.2518 2.6148 1.4407 1.4407 1.1320 1.1320 0.6846 0.6846 0.6242 0.5950
0.5950 0.4235
free energy = -0.177392264921E+04 energy without entropy= -0.177406879619E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 14) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.8459887E-05 (-0.2383811E-04)
number of electron 1151.9999951 magnetization
augmentation part 79.3077647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
6.4425 2.6266 1.3311 1.3311 1.1759 1.1759 0.7100 0.7100 0.5996 0.5996
0.6016 0.4230 0.2788
free energy = -0.177392265767E+04 energy without entropy= -0.177406904505E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 15) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.3167079E-06 (-0.1585311E-05)
number of electron 1151.9999951 magnetization
augmentation part 79.3077647 magnetization
free energy = -0.177392265798E+04 energy without entropy= -0.177406908035E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7660 2 -87.8570 3 -87.7003 4 -87.7436 5 -87.3878
6 -87.4140 7 -87.4137 8 -87.1248 9 -87.6321 10 -87.2330
11 -87.5718 12 -87.6250 13 -87.0189 14 -87.5771 15 -87.5040
16 -87.7045 17 -87.1798 18 -87.4865 19 -87.7488 20 -87.8586
21 -87.2773 22 -87.3273 23 -87.6953 24 -87.7375 25 -87.7261
26 -87.7440 27 -87.7065 28 -87.7104 29 -87.7931 30 -87.2835
31 -87.5609 32 -87.1262 33 -87.6262 34 -87.5972 35 -87.2083
36 -87.1350 37 -87.6843 38 -87.6234 39 -87.7667 40 -87.6566
41 -87.6893 42 -87.7253 43 -87.8128 44 -87.7668 45 -87.8016
46 -87.5878 47 -87.8321 48 -87.7018 49 -87.6889 50 -87.2767
51 -87.6312 52 -87.6859 53 -87.7847 54 -87.3530 55 -87.5182
56 -87.1447 57 -87.6266 58 -87.5756 59 -87.4834 60 -87.5957
61 -87.5967 62 -87.6487 63 -87.6893 64 -87.6096 65 -87.0073
66 -87.7467 67 -87.6325 68 -87.7416 69 -87.7185 70 -87.2193
71 -87.8651 72 -87.7494 73 -73.6366 74 -73.6725 75 -73.5628
76 -73.5507 77 -73.5852 78 -73.5835 79 -73.5701 80 -73.5728
81 -73.4429 82 -73.4397 83 -73.4110 84 -73.2254 85 -73.5713
86 -73.7235 87 -73.5379 88 -73.4063 89 -73.5076 90 -73.6623
91 -73.4514 92 -73.5096 93 -73.3104 94 -73.2524 95 -73.4886
96 -73.1917 97 -73.5016 98 -73.5906 99 -73.4564 100 -73.5059
101 -73.5003 102 -73.4423 103 -73.6040 104 -73.4701 105 -73.8651
106 -73.6334 107 -73.7543 108 -73.6077 109 -73.4334 110 -73.4421
111 -73.5236 112 -73.5827 113 -73.7330 114 -73.6926 115 -73.3952
116 -73.6326 117 -73.6336 118 -73.6191 119 -73.5997 120 -73.5762
121 -73.6152 122 -73.5897 123 -73.7283 124 -73.7621 125 -73.5929
126 -73.4347 127 -73.3899 128 -73.2596 129 -73.4788 130 -73.6794
131 -73.5950 132 -73.3435 133 -73.4246 134 -73.4978 135 -73.4245
136 -73.6540 137 -73.4157 138 -73.5636 139 -73.4941 140 -73.5962
141 -73.5245 142 -73.5497 143 -73.5739 144 -73.5003 145 -73.4733
146 -73.4530 147 -73.6559 148 -73.7051 149 -73.6541 150 -73.5720
151 -73.6979 152 -73.6259 153 -73.6276 154 -73.6535 155 -73.5518
156 -73.7393 157 -73.4343 158 -73.7012 159 -73.7021 160 -73.5204
161 -73.4370 162 -73.6086 163 -73.4765 164 -73.5526 165 -73.5241
166 -73.5552 167 -73.5729 168 -73.5059 169 -73.6294 170 -73.7044
171 -73.6224 172 -73.5170 173 -73.3621 174 -73.3552 175 -73.5462
176 -73.5986 177 -73.5012 178 -73.4529 179 -73.4616 180 -73.5630
181 -73.5817 182 -73.4272 183 -73.5222 184 -73.5167 185 -73.5259
186 -73.5410 187 -73.5980 188 -73.4324 189 -73.4288 190 -73.5229
191 -73.4957 192 -73.5203 193 -73.3243 194 -73.6722 195 -73.3275
196 -73.4674 197 -73.6135 198 -73.6405 199 -73.5712 200 -73.6213
201 -73.5672 202 -73.5199 203 -73.6482 204 -73.5938 205 -73.7031
206 -73.7772 207 -73.3760 208 -51.0289 209 -50.9247 210 -50.8548
211 -51.0575 212 -50.9235 213 -50.8628 214 -50.7337 215 -50.9762
216 -50.6598 217 -35.1419 218 -35.1357 219 -35.0049 220 -35.2653
221 -35.1132 222 -35.0970 223 -34.9286 224 -35.1168 225 -34.8898
226 -35.1355 227 -35.0619 228 -34.9835 229 -35.2111 230 -35.0138
231 -35.0270 232 -34.9683 233 -35.1194 234 -34.9534
E-fermi : 0.3442 XC(G=0): -8.4368 alpha+bet : -9.0096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2338 2.00000
2 -19.0805 2.00000
3 -19.0525 2.00000
4 -19.0276 2.00000
5 -19.0001 2.00000
6 -18.9846 2.00000
7 -18.9557 2.00000
8 -18.9121 2.00000
9 -18.8702 2.00000
10 -18.8598 2.00000
11 -18.8486 2.00000
12 -18.8429 2.00000
13 -18.8129 2.00000
14 -18.8054 2.00000
15 -18.7964 2.00000
16 -18.7384 2.00000
17 -18.7267 2.00000
18 -18.7092 2.00000
19 -18.7002 2.00000
20 -18.6760 2.00000
21 -18.6559 2.00000
22 -18.6398 2.00000
23 -18.6233 2.00000
24 -18.5883 2.00000
25 -18.5674 2.00000
26 -18.5504 2.00000
27 -18.5113 2.00000
28 -18.4856 2.00000
29 -18.4429 2.00000
30 -18.4286 2.00000
31 -18.4054 2.00000
32 -18.3581 2.00000
33 -18.3496 2.00000
34 -18.3246 2.00000
35 -18.3025 2.00000
36 -18.2691 2.00000
37 -18.2396 2.00000
38 -18.2134 2.00000
39 -18.2061 2.00000
40 -18.1361 2.00000
41 -18.1162 2.00000
42 -18.1009 2.00000
43 -18.0420 2.00000
44 -18.0337 2.00000
45 -17.9945 2.00000
46 -17.9775 2.00000
47 -17.9387 2.00000
48 -17.9013 2.00000
49 -17.8906 2.00000
50 -17.8710 2.00000
51 -17.8553 2.00000
52 -17.8357 2.00000
53 -17.8024 2.00000
54 -17.7853 2.00000
55 -17.7732 2.00000
56 -17.7589 2.00000
57 -17.7420 2.00000
58 -17.7345 2.00000
59 -17.7160 2.00000
60 -17.6917 2.00000
61 -17.6806 2.00000
62 -17.6546 2.00000
63 -17.6421 2.00000
64 -17.6152 2.00000
65 -17.5972 2.00000
66 -17.5762 2.00000
67 -17.5468 2.00000
68 -17.4866 2.00000
69 -17.4633 2.00000
70 -17.4525 2.00000
71 -17.4363 2.00000
72 -17.4116 2.00000
73 -17.4061 2.00000
74 -17.3875 2.00000
75 -17.3773 2.00000
76 -17.3666 2.00000
77 -17.3495 2.00000
78 -17.3377 2.00000
79 -17.3327 2.00000
80 -17.3286 2.00000
81 -17.3255 2.00000
82 -17.3164 2.00000
83 -17.3085 2.00000
84 -17.3047 2.00000
85 -17.2991 2.00000
86 -17.2894 2.00000
87 -17.2858 2.00000
88 -17.2785 2.00000
89 -17.2741 2.00000
90 -17.2718 2.00000
91 -17.2612 2.00000
92 -17.2590 2.00000
93 -17.2539 2.00000
94 -17.2484 2.00000
95 -17.2366 2.00000
96 -17.2358 2.00000
97 -17.2322 2.00000
98 -17.2260 2.00000
99 -17.2146 2.00000
100 -17.2092 2.00000
101 -17.2068 2.00000
102 -17.2012 2.00000
103 -17.1981 2.00000
104 -17.1922 2.00000
105 -17.1885 2.00000
106 -17.1801 2.00000
107 -17.1767 2.00000
108 -17.1748 2.00000
109 -17.1714 2.00000
110 -17.1607 2.00000
111 -17.1595 2.00000
112 -17.1541 2.00000
113 -17.1536 2.00000
114 -17.1463 2.00000
115 -17.1410 2.00000
116 -17.1356 2.00000
117 -17.1322 2.00000
118 -17.1154 2.00000
119 -17.1099 2.00000
120 -17.1041 2.00000
121 -17.1001 2.00000
122 -17.0898 2.00000
123 -17.0859 2.00000
124 -17.0814 2.00000
125 -17.0735 2.00000
126 -17.0699 2.00000
127 -17.0622 2.00000
128 -17.0561 2.00000
129 -17.0560 2.00000
130 -17.0503 2.00000
131 -17.0400 2.00000
132 -17.0124 2.00000
133 -17.0024 2.00000
134 -16.9060 2.00000
135 -16.8602 2.00000
136 -10.5108 2.00000
137 -10.4538 2.00000
138 -10.4126 2.00000
139 -10.3976 2.00000
140 -10.3683 2.00000
141 -10.3279 2.00000
142 -10.2863 2.00000
143 -10.2544 2.00000
144 -10.1940 2.00000
145 -9.2079 2.00000
146 -8.7605 2.00000
147 -8.7375 2.00000
148 -8.7121 2.00000
149 -8.6557 2.00000
150 -8.5924 2.00000
151 -8.5336 2.00000
152 -8.4186 2.00000
153 -8.3793 2.00000
154 -8.3485 2.00000
155 -8.3387 2.00000
156 -8.3097 2.00000
157 -8.2817 2.00000
158 -8.2315 2.00000
159 -8.1857 2.00000
160 -8.1607 2.00000
161 -8.1422 2.00000
162 -8.0955 2.00000
163 -8.0526 2.00000
164 -7.9705 2.00000
165 -7.9153 2.00000
166 -7.8664 2.00000
167 -7.8613 2.00000
168 -7.8522 2.00000
169 -7.8160 2.00000
170 -7.7503 2.00000
171 -7.7069 2.00000
172 -7.6470 2.00000
173 -7.5805 2.00000
174 -7.5349 2.00000
175 -7.4650 2.00000
176 -7.2766 2.00000
177 -7.2442 2.00000
178 -7.2117 2.00000
179 -7.1843 2.00000
180 -7.1369 2.00000
181 -7.0994 2.00000
182 -7.0829 2.00000
183 -7.0365 2.00000
184 -6.9503 2.00000
185 -6.9176 2.00000
186 -6.6890 2.00000
187 -6.6171 2.00000
188 -6.5969 2.00000
189 -6.5441 2.00000
190 -6.4970 2.00000
191 -6.4776 2.00000
192 -6.4581 2.00000
193 -6.4342 2.00000
194 -6.4113 2.00000
195 -6.3938 2.00000
196 -6.3906 2.00000
197 -6.2789 2.00000
198 -6.2558 2.00000
199 -6.2337 2.00000
200 -6.1992 2.00000
201 -6.1666 2.00000
202 -6.1166 2.00000
203 -6.0800 2.00000
204 -6.0600 2.00000
205 -6.0369 2.00000
206 -6.0169 2.00000
207 -5.9832 2.00000
208 -5.9237 2.00000
209 -5.9099 2.00000
210 -5.8953 2.00000
211 -5.8009 2.00000
212 -5.7588 2.00000
213 -5.7143 2.00000
214 -5.7048 2.00000
215 -5.6708 2.00000
216 -5.5961 2.00000
217 -5.5005 2.00000
218 -5.4764 2.00000
219 -5.4369 2.00000
220 -5.4086 2.00000
221 -5.3954 2.00000
222 -5.3712 2.00000
223 -5.3616 2.00000
224 -5.3482 2.00000
225 -5.3371 2.00000
226 -5.3281 2.00000
227 -5.3040 2.00000
228 -5.2891 2.00000
229 -5.2662 2.00000
230 -5.2620 2.00000
231 -5.2481 2.00000
232 -5.2436 2.00000
233 -5.2241 2.00000
234 -5.2192 2.00000
235 -5.2115 2.00000
236 -5.2085 2.00000
237 -5.1976 2.00000
238 -5.1888 2.00000
239 -5.1687 2.00000
240 -5.1548 2.00000
241 -5.1423 2.00000
242 -5.1375 2.00000
243 -5.1317 2.00000
244 -5.1246 2.00000
245 -5.1115 2.00000
246 -5.1094 2.00000
247 -5.0997 2.00000
248 -5.0961 2.00000
249 -5.0808 2.00000
250 -5.0772 2.00000
251 -5.0666 2.00000
252 -5.0578 2.00000
253 -5.0551 2.00000
254 -5.0451 2.00000
255 -5.0354 2.00000
256 -5.0300 2.00000
257 -5.0193 2.00000
258 -4.9974 2.00000
259 -4.9957 2.00000
260 -4.9924 2.00000
261 -4.9781 2.00000
262 -4.9657 2.00000
263 -4.9601 2.00000
264 -4.9514 2.00000
265 -4.9454 2.00000
266 -4.9299 2.00000
267 -4.9224 2.00000
268 -4.9140 2.00000
269 -4.8946 2.00000
270 -4.8859 2.00000
271 -4.8769 2.00000
272 -4.8661 2.00000
273 -4.8542 2.00000
274 -4.8227 2.00000
275 -4.8163 2.00000
276 -4.7751 2.00000
277 -4.7642 2.00000
278 -4.7422 2.00000
279 -4.7254 2.00000
280 -3.7296 2.00000
281 -3.6647 2.00000
282 -3.6552 2.00000
283 -3.6266 2.00000
284 -3.5761 2.00000
285 -3.5334 2.00000
286 -3.4969 2.00000
287 -3.4838 2.00000
288 -3.4662 2.00000
289 -3.4181 2.00000
290 -3.3787 2.00000
291 -3.3484 2.00000
292 -3.3253 2.00000
293 -3.3022 2.00000
294 -3.2856 2.00000
295 -3.2459 2.00000
296 -3.2358 2.00000
297 -3.1825 2.00000
298 -3.0635 2.00000
299 -3.0471 2.00000
300 -3.0420 2.00000
301 -3.0058 2.00000
302 -2.9981 2.00000
303 -2.9837 2.00000
304 -2.9795 2.00000
305 -2.9512 2.00000
306 -2.9421 2.00000
307 -2.9344 2.00000
308 -2.9189 2.00000
309 -2.9171 2.00000
310 -2.9109 2.00000
311 -2.8985 2.00000
312 -2.8850 2.00000
313 -2.8788 2.00000
314 -2.8613 2.00000
315 -2.8435 2.00000
316 -2.8388 2.00000
317 -2.8202 2.00000
318 -2.8068 2.00000
319 -2.8026 2.00000
320 -2.7845 2.00000
321 -2.7575 2.00000
322 -2.7414 2.00000
323 -2.7394 2.00000
324 -2.7272 2.00000
325 -2.7090 2.00000
326 -2.6953 2.00000
327 -2.6830 2.00000
328 -2.6622 2.00000
329 -2.6534 2.00000
330 -2.6340 2.00000
331 -2.6258 2.00000
332 -2.6116 2.00000
333 -2.5994 2.00000
334 -2.5922 2.00000
335 -2.5857 2.00000
336 -2.5703 2.00000
337 -2.5629 2.00000
338 -2.5368 2.00000
339 -2.5124 2.00000
340 -2.5104 2.00000
341 -2.5034 2.00000
342 -2.4966 2.00000
343 -2.4899 2.00000
344 -2.4716 2.00000
345 -2.4642 2.00000
346 -2.4532 2.00000
347 -2.4373 2.00000
348 -2.4362 2.00000
349 -2.4221 2.00000
350 -2.4029 2.00000
351 -2.3974 2.00000
352 -2.3927 2.00000
353 -2.3900 2.00000
354 -2.3654 2.00000
355 -2.3566 2.00000
356 -2.3445 2.00000
357 -2.3318 2.00000
358 -2.3252 2.00000
359 -2.3206 2.00000
360 -2.3113 2.00000
361 -2.2955 2.00000
362 -2.2886 2.00000
363 -2.2691 2.00000
364 -2.2563 2.00000
365 -2.2419 2.00000
366 -2.2307 2.00000
367 -2.2183 2.00000
368 -2.1975 2.00000
369 -2.1816 2.00000
370 -2.1661 2.00000
371 -2.1554 2.00000
372 -2.1416 2.00000
373 -2.1343 2.00000
374 -2.1281 2.00000
375 -2.1153 2.00000
376 -2.1113 2.00000
377 -2.1004 2.00000
378 -2.0913 2.00000
379 -2.0820 2.00000
380 -2.0748 2.00000
381 -2.0535 2.00000
382 -2.0462 2.00000
383 -2.0363 2.00000
384 -2.0291 2.00000
385 -2.0240 2.00000
386 -2.0145 2.00000
387 -1.9977 2.00000
388 -1.9917 2.00000
389 -1.9900 2.00000
390 -1.9791 2.00000
391 -1.9538 2.00000
392 -1.9496 2.00000
393 -1.9418 2.00000
394 -1.9336 2.00000
395 -1.9160 2.00000
396 -1.9026 2.00000
397 -1.8939 2.00000
398 -1.8783 2.00000
399 -1.8692 2.00000
400 -1.8637 2.00000
401 -1.8592 2.00000
402 -1.8534 2.00000
403 -1.8433 2.00000
404 -1.8388 2.00000
405 -1.8296 2.00000
406 -1.8112 2.00000
407 -1.8040 2.00000
408 -1.8007 2.00000
409 -1.7827 2.00000
410 -1.7740 2.00000
411 -1.7670 2.00000
412 -1.7625 2.00000
413 -1.7497 2.00000
414 -1.7336 2.00000
415 -1.7300 2.00000
416 -1.7073 2.00000
417 -1.7040 2.00000
418 -1.6946 2.00000
419 -1.6884 2.00000
420 -1.6782 2.00000
421 -1.6691 2.00000
422 -1.6552 2.00000
423 -1.6521 2.00000
424 -1.6375 2.00000
425 -1.6304 2.00000
426 -1.6161 2.00000
427 -1.6067 2.00000
428 -1.5968 2.00000
429 -1.5965 2.00000
430 -1.5892 2.00000
431 -1.5797 2.00000
432 -1.5704 2.00000
433 -1.5663 2.00000
434 -1.5571 2.00000
435 -1.5552 2.00000
436 -1.5295 2.00000
437 -1.5211 2.00000
438 -1.5050 2.00000
439 -1.4964 2.00000
440 -1.4757 2.00000
441 -1.4668 2.00000
442 -1.4645 2.00000
443 -1.4452 2.00000
444 -1.4267 2.00000
445 -1.4187 2.00000
446 -1.4049 2.00000
447 -1.3997 2.00000
448 -1.3792 2.00000
449 -1.3702 2.00000
450 -1.3695 2.00000
451 -1.3563 2.00000
452 -1.3446 2.00000
453 -1.3397 2.00000
454 -1.3287 2.00000
455 -1.3152 2.00000
456 -1.3070 2.00000
457 -1.2977 2.00000
458 -1.2882 2.00000
459 -1.2826 2.00000
460 -1.2644 2.00000
461 -1.2605 2.00000
462 -1.2401 2.00000
463 -1.2310 2.00000
464 -1.2211 2.00000
465 -1.2145 2.00000
466 -1.2028 2.00000
467 -1.1975 2.00000
468 -1.1865 2.00000
469 -1.1737 2.00000
470 -1.1469 2.00000
471 -1.1431 2.00000
472 -1.1346 2.00000
473 -1.1253 2.00000
474 -1.1014 2.00000
475 -1.0884 2.00000
476 -1.0808 2.00000
477 -1.0715 2.00000
478 -1.0663 2.00000
479 -1.0457 2.00000
480 -1.0395 2.00000
481 -1.0070 2.00000
482 -0.9943 2.00000
483 -0.9838 2.00000
484 -0.9669 2.00000
485 -0.9634 2.00000
486 -0.9376 2.00000
487 -0.9297 2.00000
488 -0.9133 2.00000
489 -0.9017 2.00000
490 -0.8913 2.00000
491 -0.8875 2.00000
492 -0.8838 2.00000
493 -0.8719 2.00000
494 -0.8672 2.00000
495 -0.8538 2.00000
496 -0.8402 2.00000
497 -0.8323 2.00000
498 -0.8235 2.00000
499 -0.8111 2.00000
500 -0.8026 2.00000
501 -0.7928 2.00000
502 -0.7857 2.00000
503 -0.7773 2.00000
504 -0.7720 2.00000
505 -0.7478 2.00000
506 -0.7389 2.00000
507 -0.7293 2.00000
508 -0.7234 2.00000
509 -0.7156 2.00000
510 -0.7060 2.00000
511 -0.6897 2.00000
512 -0.6857 2.00000
513 -0.6818 2.00000
514 -0.6747 2.00000
515 -0.6589 2.00000
516 -0.6469 2.00000
517 -0.6369 2.00000
518 -0.6256 2.00000
519 -0.6192 2.00000
520 -0.6091 2.00000
521 -0.5896 2.00000
522 -0.5749 2.00000
523 -0.5686 2.00000
524 -0.5607 2.00000
525 -0.5526 2.00000
526 -0.5361 2.00000
527 -0.5260 2.00000
528 -0.5204 2.00000
529 -0.5140 2.00000
530 -0.5065 2.00000
531 -0.4854 2.00000
532 -0.4789 2.00000
533 -0.4566 2.00000
534 -0.4544 2.00000
535 -0.4430 2.00000
536 -0.4389 2.00000
537 -0.4203 2.00000
538 -0.4082 2.00000
539 -0.3941 2.00000
540 -0.3907 2.00000
541 -0.3757 2.00000
542 -0.3689 2.00001
543 -0.3496 2.00001
544 -0.3394 2.00001
545 -0.3336 2.00002
546 -0.3190 2.00003
547 -0.3028 2.00005
548 -0.2995 2.00005
549 -0.2899 2.00007
550 -0.2772 2.00010
551 -0.2747 2.00011
552 -0.2482 2.00023
553 -0.2260 2.00042
554 -0.2174 2.00052
555 -0.2083 2.00066
556 -0.1825 2.00125
557 -0.1816 2.00128
558 -0.1713 2.00163
559 -0.1615 2.00204
560 -0.1264 2.00436
561 -0.1102 2.00603
562 -0.1050 2.00667
563 -0.0961 2.00791
564 -0.0715 2.01232
565 -0.0575 2.01556
566 -0.0391 2.02074
567 -0.0251 2.02544
568 0.0017 2.03601
569 0.0129 2.04099
570 0.0897 2.07026
571 0.1202 2.06702
572 0.1266 2.06401
573 0.1722 2.00753
574 0.1966 1.94471
575 0.2100 1.89849
576 0.2399 1.76345
577 5.6954 0.00000
578 6.6938 0.00000
579 6.7189 0.00000
580 6.7259 0.00000
581 6.7708 0.00000
582 6.8338 0.00000
583 6.8973 0.00000
584 7.3520 0.00000
585 7.4206 0.00000
586 7.4355 0.00000
587 7.4607 0.00000
588 7.4674 0.00000
589 7.4984 0.00000
590 7.5165 0.00000
591 7.5318 0.00000
592 7.5447 0.00000
593 7.5710 0.00000
594 7.5975 0.00000
595 7.6707 0.00000
596 7.8277 0.00000
597 7.9074 0.00000
598 7.9765 0.00000
599 7.9872 0.00000
600 8.0051 0.00000
601 8.0730 0.00000
602 8.0888 0.00000
603 8.1197 0.00000
604 8.1501 0.00000
605 8.1596 0.00000
606 8.1969 0.00000
607 8.2325 0.00000
608 8.2476 0.00000
609 8.2667 0.00000
610 8.3131 0.00000
611 8.3284 0.00000
612 8.3657 0.00000
613 8.3783 0.00000
614 8.4271 0.00000
615 8.4720 0.00000
616 8.4780 0.00000
617 8.5134 0.00000
618 8.5231 0.00000
619 8.5349 0.00000
620 8.5759 0.00000
621 8.5981 0.00000
622 8.6251 0.00000
623 8.6366 0.00000
624 8.6678 0.00000
625 8.6821 0.00000
626 8.7033 0.00000
627 8.7316 0.00000
628 8.7537 0.00000
629 8.7939 0.00000
630 8.8055 0.00000
631 8.8116 0.00000
632 8.8268 0.00000
633 8.8451 0.00000
634 8.8750 0.00000
635 8.8935 0.00000
636 8.9100 0.00000
637 8.9356 0.00000
638 8.9637 0.00000
639 8.9790 0.00000
640 8.9958 0.00000
641 9.0012 0.00000
642 9.0191 0.00000
643 9.0597 0.00000
644 9.0738 0.00000
645 9.0767 0.00000
646 9.0852 0.00000
647 9.1067 0.00000
648 9.1450 0.00000
649 9.1480 0.00000
650 9.1661 0.00000
651 9.1862 0.00000
652 9.2057 0.00000
653 9.2151 0.00000
654 9.2223 0.00000
655 9.2420 0.00000
656 9.2541 0.00000
657 9.2702 0.00000
658 9.2949 0.00000
659 9.3001 0.00000
660 9.3085 0.00000
661 9.3323 0.00000
662 9.3488 0.00000
663 9.3548 0.00000
664 9.3587 0.00000
665 9.3669 0.00000
666 9.3865 0.00000
667 9.4245 0.00000
668 9.4334 0.00000
669 9.4469 0.00000
670 9.4549 0.00000
671 9.4794 0.00000
672 9.4882 0.00000
673 9.5068 0.00000
674 9.5107 0.00000
675 9.5288 0.00000
676 9.5350 0.00000
677 9.5558 0.00000
678 9.5707 0.00000
679 9.5821 0.00000
680 9.5938 0.00000
681 9.6059 0.00000
682 9.6223 0.00000
683 9.6343 0.00000
684 9.6481 0.00000
685 9.6603 0.00000
686 9.6698 0.00000
687 9.6822 0.00000
688 9.7034 0.00000
689 9.7153 0.00000
690 9.7225 0.00000
691 9.7430 0.00000
692 9.7550 0.00000
693 9.7742 0.00000
694 9.7790 0.00000
695 9.7839 0.00000
696 9.8065 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.906 26.380 -0.001 -0.001 -0.001 -0.001 -0.003 -0.002
26.380 36.815 -0.001 -0.002 -0.001 -0.002 -0.004 -0.002
-0.001 -0.001 4.236 -0.000 0.000 7.899 -0.001 0.000
-0.001 -0.002 -0.000 4.236 -0.000 -0.001 7.899 -0.000
-0.001 -0.001 0.000 -0.000 4.236 0.000 -0.000 7.898
-0.001 -0.002 7.899 -0.001 0.000 14.737 -0.001 0.000
-0.003 -0.004 -0.001 7.899 -0.000 -0.001 14.737 -0.000
-0.002 -0.002 0.000 -0.000 7.898 0.000 -0.000 14.736
total augmentation occupancy for first ion, spin component: 1
13.232 -7.003 0.176 0.214 0.194 -0.070 -0.085 -0.077
-7.003 3.835 -0.111 -0.125 -0.122 0.042 0.048 0.046
0.176 -0.111 6.013 0.033 -0.190 -1.979 -0.008 0.073
0.214 -0.125 0.033 6.467 -0.169 -0.008 -2.162 0.062
0.194 -0.122 -0.190 -0.169 5.773 0.073 0.061 -1.887
-0.070 0.042 -1.979 -0.008 0.073 0.671 0.003 -0.028
-0.085 0.048 -0.008 -2.162 0.061 0.003 0.742 -0.023
-0.077 0.046 0.073 0.062 -1.887 -0.028 -0.023 0.636
------------------------ aborting loop because EDIFF is reached ----------------------------------------