vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.09 12:18:32
running 3 mpi-ranks, on 1 nodes
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (C66N6O15H31)(P1)_PMDAODA_6_opt
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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: (C66N6O15H31)(P1)_PMDAODA_6_opt
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 0.173 0.223 0.253- 146 1.36 133 1.51 2 1.53
2 0.147 0.300 0.188- 8 1.39 3 1.40 1 1.53
3 0.063 0.338 0.215- 5 1.40 2 1.40 4 1.53
4 0.028 0.286 0.299- 147 1.36 133 1.51 3 1.53
5 0.024 0.411 0.170- 175 1.09 6 1.39 3 1.40
6 0.074 0.446 0.098- 5 1.39 7 1.40 10 1.55
7 0.158 0.408 0.072- 8 1.38 6 1.40 9 1.51
8 0.196 0.334 0.115- 176 1.09 7 1.38 2 1.39
9 0.198 0.461 0.993- 148 1.37 7 1.51 134 1.52 85 1.68 167 1.80
10 0.054 0.530 0.037- 149 1.36 134 1.52 6 1.55
11 0.159 0.622 0.913- 16 1.40 12 1.40 134 1.52 141 1.66 92 1.73
12 0.092 0.658 0.856- 177 1.09 11 1.40 13 1.42
13 0.118 0.720 0.786- 178 1.08 14 1.42 12 1.42 90 1.85
14 0.210 0.748 0.779- 15 1.40 13 1.42 145 1.53
15 0.274 0.714 0.840- 179 1.09 16 1.39 14 1.40 166 1.75
16 0.249 0.652 0.906- 180 1.09 15 1.39 11 1.40 141 1.65
17 0.166 0.837 0.637- 22 1.39 18 1.42 145 1.51
18 0.187 0.847 0.544- 181 1.09 19 1.41 17 1.42
19 0.117 0.870 0.481- 182 1.09 20 1.39 18 1.41
20 0.029 0.882 0.513- 19 1.39 21 1.40 135 1.52
21 0.009 0.869 0.605- 183 1.09 22 1.39 20 1.40
22 0.078 0.848 0.667- 184 1.09 17 1.39 21 1.39
23 0.953 0.937 0.351- 151 1.36 135 1.52 24 1.56
24 0.853 0.957 0.325- 25 1.40 30 1.41 23 1.56
25 0.797 0.936 0.399- 27 1.37 24 1.40 26 1.49
26 0.854 0.908 0.478- 152 1.32 135 1.49 25 1.49
27 0.704 0.941 0.397- 185 1.09 28 1.36 25 1.37
28 0.667 0.971 0.318- 27 1.36 29 1.40 32 1.51
29 0.720 0.999 0.243- 28 1.40 30 1.42 31 1.55
30 0.816 0.991 0.244- 186 1.09 24 1.41 29 1.42
31 0.656 0.037 0.169- 153 1.36 136 1.52 29 1.55
32 0.567 0.983 0.297- 154 1.36 136 1.50 28 1.51
33 0.471 0.065 0.166- 34 1.39 38 1.40 136 1.51
34 0.391 0.045 0.212- 187 1.09 35 1.38 33 1.39
35 0.311 0.089 0.188- 188 1.09 34 1.38 36 1.39 146 1.75
36 0.311 0.153 0.118- 35 1.39 37 1.41 150 1.51
37 0.389 0.165 0.064- 189 1.09 38 1.41 36 1.41
38 0.470 0.119 0.088- 190 1.09 33 1.40 37 1.41
39 0.155 0.157 0.048- 44 1.40 40 1.41 150 1.50
40 0.078 0.204 0.018- 191 1.09 41 1.40 39 1.41
41 0.011 0.159 0.967- 192 1.09 42 1.40 40 1.40
42 0.024 0.068 0.942- 41 1.40 43 1.41 137 1.53
43 0.100 0.020 0.974- 193 1.09 44 1.41 42 1.41
44 0.165 0.064 0.029- 194 1.09 39 1.40 43 1.41
45 0.968 0.930 0.834- 156 1.36 137 1.51 46 1.54
46 0.889 0.916 0.768- 52 1.39 47 1.41 45 1.54
47 0.829 0.991 0.773- 46 1.41 49 1.41 48 1.56
48 0.866 0.060 0.844- 157 1.37 137 1.53 47 1.56
49 0.749 0.995 0.720- 195 1.09 47 1.41 50 1.42
50 0.737 0.923 0.657- 51 1.40 49 1.42 54 1.56
51 0.800 0.852 0.650- 52 1.39 50 1.40 152 1.45 53 1.55
52 0.875 0.845 0.707- 196 1.09 51 1.39 46 1.39
53 0.773 0.789 0.570- 158 1.37 138 1.53 51 1.55 152 1.63
54 0.660 0.908 0.586- 159 1.36 138 1.52 50 1.56
55 0.635 0.788 0.445- 60 1.40 56 1.40 138 1.54
56 0.540 0.782 0.448- 197 1.09 55 1.40 57 1.41
57 0.495 0.723 0.386- 198 1.09 56 1.41 58 1.41
58 0.546 0.673 0.322- 59 1.39 57 1.41 155 1.53 105 1.71
59 0.637 0.694 0.309- 199 1.09 58 1.39 60 1.40 102 1.64 105 1.69 103 1.83
60 0.683 0.749 0.372- 200 1.09 55 1.40 59 1.40
61 0.509 0.606 0.162- 62 1.39 66 1.43 155 1.54 105 1.76 110 1.83
62 0.434 0.581 0.110- 201 1.09 61 1.39 63 1.39
63 0.441 0.578 0.015- 202 1.06 64 1.39 62 1.39 83 1.77
64 0.521 0.599 0.971- 63 1.39 65 1.40 139 1.53 88 1.82
65 0.594 0.635 0.021- 203 1.09 64 1.40 66 1.41
66 0.590 0.635 0.117- 204 1.08 65 1.41 61 1.43 105 1.63
67 0.474 0.516 0.811- 161 1.38 68 1.48 139 1.55 87 1.56 88 1.58
68 0.504 0.525 0.715- 74 1.38 69 1.40 67 1.48
69 0.573 0.590 0.708- 71 1.38 68 1.40 70 1.55
70 0.593 0.631 0.803- 162 1.36 139 1.51 69 1.55
71 0.614 0.609 0.626- 205 1.09 69 1.38 72 1.40
72 0.581 0.559 0.552- 71 1.40 73 1.40 76 1.52
73 0.511 0.495 0.561- 74 1.34 72 1.40 75 1.50
74 0.472 0.476 0.641- 206 1.09 73 1.34 68 1.38
75 0.488 0.453 0.471- 163 1.37 140 1.48 73 1.50
76 0.610 0.562 0.453- 164 1.36 72 1.52 140 1.54 101 1.72
77 0.553 0.462 0.307- 78 1.38 82 1.40 140 1.48
78 0.476 0.419 0.274- 207 1.09 79 1.35 77 1.38
79 0.469 0.397 0.185- 208 1.09 78 1.35 80 1.37
80 0.538 0.419 0.127- 79 1.37 81 1.39 160 1.43
81 0.618 0.460 0.158- 209 1.09 82 1.37 80 1.39
82 0.626 0.480 0.249- 210 1.07 81 1.37 77 1.40 165 1.73
83 0.455 0.460 0.998- 88 1.35 84 1.42 160 1.48 63 1.77
84 0.372 0.472 0.046- 211 1.09 85 1.40 83 1.42
85 0.298 0.514 0.003- 212 1.09 84 1.40 86 1.42 148 1.48 9 1.68
86 0.307 0.537 0.910- 87 1.38 85 1.42 141 1.52 148 1.64
87 0.393 0.546 0.874- 213 1.10 86 1.38 88 1.43 161 1.47 67 1.56
88 0.468 0.501 0.917- 214 1.10 83 1.35 87 1.43 161 1.55 67 1.58 139 1.70 64 1.82
89 0.227 0.617 0.765- 166 1.36 141 1.51 90 1.53
90 0.132 0.613 0.723- 96 1.39 91 1.41 89 1.53 13 1.85
91 0.077 0.554 0.774- 93 1.39 90 1.41 92 1.53
92 0.129 0.522 0.858- 167 1.37 141 1.52 91 1.53 11 1.73 134 1.81
93 0.989 0.532 0.747- 215 1.09 91 1.39 94 1.40
94 0.964 0.564 0.662- 93 1.40 95 1.41 98 1.53
95 0.018 0.626 0.613- 96 1.38 94 1.41 97 1.53
96 0.102 0.654 0.643- 216 1.09 95 1.38 90 1.39
97 0.969 0.654 0.525- 168 1.36 142 1.51 95 1.53
98 0.878 0.542 0.606- 169 1.37 142 1.51 94 1.53
99 0.818 0.594 0.442- 100 1.39 104 1.40 142 1.49
100 0.752 0.526 0.442- 217 1.09 101 1.38 99 1.39 164 1.76
101 0.687 0.524 0.374- 218 1.08 100 1.38 102 1.41 164 1.51 76 1.72
102 0.685 0.594 0.308- 101 1.41 103 1.42 165 1.53 59 1.64 164 1.65
103 0.757 0.658 0.305- 219 1.08 104 1.39 102 1.42 59 1.83
104 0.823 0.657 0.371- 220 1.09 103 1.39 99 1.40
105 0.577 0.692 0.211- 106 1.41 110 1.41 165 1.55 66 1.63 59 1.69 58 1.71 61 1.76
106 0.640 0.754 0.175- 221 1.08 107 1.39 105 1.41
107 0.610 0.833 0.133- 222 1.09 108 1.39 106 1.39
108 0.518 0.851 0.125- 107 1.39 109 1.40 143 1.51
109 0.455 0.796 0.170- 223 1.09 110 1.40 108 1.40
110 0.484 0.717 0.214- 224 1.09 109 1.40 105 1.41 61 1.83
111 0.544 1.000 0.021- 171 1.36 143 1.51 112 1.54
112 0.480 0.068 0.974- 113 1.40 118 1.40 111 1.54
113 0.389 0.040 0.988- 115 1.40 112 1.40 114 1.54
114 0.388 0.954 0.048- 172 1.36 143 1.50 113 1.54
115 0.316 0.086 0.950- 225 1.08 116 1.39 113 1.40
116 0.336 0.163 0.899- 115 1.39 117 1.40 120 1.54
117 0.426 0.193 0.888- 116 1.40 118 1.41 119 1.54
118 0.501 0.146 0.924- 226 1.09 112 1.40 117 1.41
119 0.426 0.282 0.831- 173 1.36 144 1.52 117 1.54
120 0.270 0.227 0.849- 174 1.37 144 1.51 116 1.54
121 0.291 0.379 0.749- 122 1.39 126 1.40 144 1.52
122 0.199 0.379 0.726- 227 1.09 123 1.39 121 1.39
123 0.164 0.449 0.672- 228 1.09 122 1.39 124 1.40
124 0.223 0.516 0.639- 125 1.39 123 1.40 170 1.48
125 0.314 0.516 0.662- 229 1.09 124 1.39 126 1.40
126 0.348 0.448 0.718- 230 1.09 121 1.40 125 1.40
127 0.200 0.559 0.482- 128 1.39 132 1.41 170 1.49
128 0.155 0.606 0.413- 231 1.09 127 1.39 129 1.39
129 0.168 0.581 0.323- 232 1.09 128 1.39 130 1.40
130 0.223 0.507 0.301- 236 1.09 129 1.40 131 1.40
131 0.267 0.458 0.371- 233 1.09 132 1.40 130 1.40
132 0.256 0.485 0.461- 234 1.09 131 1.40 127 1.41
133 0.097 0.214 0.322- 235 1.07 4 1.51 1 1.51
134 0.138 0.544 0.979- 167 1.50 10 1.52 9 1.52 11 1.52 92 1.81
135 0.951 0.907 0.450- 26 1.49 20 1.52 23 1.52
136 0.559 0.030 0.207- 32 1.50 33 1.51 31 1.52
137 0.956 0.022 0.878- 45 1.51 42 1.53 48 1.53
138 0.687 0.828 0.527- 54 1.52 53 1.53 55 1.54
139 0.528 0.587 0.868- 70 1.51 64 1.53 67 1.55 88 1.70
140 0.551 0.492 0.403- 75 1.48 77 1.48 76 1.54
141 0.226 0.558 0.849- 89 1.51 86 1.52 92 1.52 16 1.65 11 1.66
142 0.884 0.597 0.520- 99 1.49 97 1.51 98 1.51
143 0.486 0.930 0.069- 114 1.50 108 1.51 111 1.51
144 0.327 0.301 0.807- 120 1.51 121 1.52 119 1.52
145 0.241 0.815 0.705- 17 1.51 14 1.53
146 0.250 0.172 0.249- 1 1.36 35 1.75
147 0.949 0.303 0.344- 4 1.36
148 0.273 0.437 0.944- 9 1.37 85 1.48 86 1.64
149 0.977 0.582 0.039- 10 1.36
150 0.226 0.208 0.100- 39 1.50 36 1.51
151 0.028 0.945 0.297- 23 1.36
152 0.822 0.887 0.560- 26 1.32 51 1.45 53 1.63
153 0.681 0.072 0.087- 31 1.36 171 1.56
154 0.496 0.960 0.353- 32 1.36
155 0.500 0.598 0.266- 58 1.53 61 1.54 165 1.60
156 0.037 0.871 0.850- 45 1.36
157 0.826 0.141 0.869- 48 1.37
158 0.818 0.712 0.543- 53 1.37
159 0.584 0.960 0.576- 54 1.36
160 0.527 0.400 0.032- 80 1.43 83 1.48
161 0.410 0.453 0.842- 67 1.38 87 1.47 88 1.55
162 0.659 0.693 0.824- 70 1.36
163 0.423 0.388 0.455- 75 1.37
164 0.677 0.617 0.417- 76 1.36 101 1.51 102 1.65 100 1.76
165 0.606 0.595 0.239- 102 1.53 105 1.55 155 1.60 82 1.73
166 0.300 0.666 0.734- 89 1.36 15 1.75
167 0.096 0.468 0.926- 92 1.37 134 1.50 9 1.80
168 0.999 0.716 0.463- 97 1.36
169 0.811 0.482 0.629- 98 1.37
170 0.187 0.589 0.578- 124 1.48 127 1.49
171 0.637 0.002 0.020- 111 1.36 153 1.56
172 0.314 0.908 0.077- 114 1.36
173 0.499 0.332 0.807- 119 1.36
174 0.178 0.218 0.844- 120 1.37
175 0.957 0.438 0.189- 5 1.09
176 0.260 0.304 0.093- 8 1.09
177 0.021 0.639 0.864- 12 1.09
178 0.068 0.745 0.739- 13 1.08
179 0.345 0.737 0.836- 15 1.09
180 0.300 0.627 0.954- 16 1.09
181 0.256 0.836 0.519- 18 1.09
182 0.132 0.878 0.409- 19 1.09
183 0.939 0.875 0.629- 21 1.09
184 0.062 0.842 0.739- 22 1.09
185 0.662 0.922 0.455- 27 1.09
186 0.857 0.009 0.185- 30 1.09
187 0.391 0.996 0.266- 34 1.09
188 0.248 0.073 0.224- 35 1.09
189 0.388 0.209 0.004- 37 1.09
190 0.532 0.127 0.047- 38 1.09
191 0.070 0.276 0.033- 40 1.09
192 0.949 0.194 0.948- 41 1.09
193 0.109 0.948 0.956- 43 1.09
194 0.223 0.026 0.057- 44 1.09
195 0.699 0.050 0.727- 49 1.09
196 0.921 0.786 0.705- 52 1.09
197 0.501 0.822 0.496- 56 1.09
198 0.421 0.715 0.389- 57 1.09
199 0.673 0.670 0.249- 59 1.09
200 0.755 0.762 0.365- 60 1.09
201 0.371 0.562 0.143- 62 1.09
202 0.382 0.560 0.976- 63 1.06
203 0.653 0.662 0.986- 65 1.09
204 0.650 0.655 0.156- 66 1.08
205 0.669 0.658 0.619- 71 1.09
206 0.419 0.425 0.647- 74 1.09
207 0.420 0.404 0.320- 78 1.09
208 0.410 0.360 0.160- 79 1.09
209 0.673 0.476 0.111- 81 1.09
210 0.690 0.505 0.274- 82 1.07
211 0.366 0.449 0.117- 84 1.09
212 0.237 0.533 0.041- 85 1.09
213 0.404 0.588 0.813- 87 1.10
214 0.535 0.497 0.885- 88 1.10
215 0.943 0.492 0.790- 93 1.09
216 0.142 0.705 0.607- 96 1.09
217 0.750 0.475 0.496- 100 1.09
218 0.640 0.467 0.370- 101 1.08
219 0.760 0.708 0.251- 103 1.08
220 0.881 0.704 0.367- 104 1.09
221 0.712 0.740 0.179- 106 1.08
222 0.660 0.882 0.106- 107 1.09
223 0.383 0.814 0.170- 109 1.09
224 0.435 0.674 0.250- 110 1.09
225 0.246 0.063 0.959- 115 1.08
226 0.571 0.168 0.913- 118 1.09
227 0.154 0.325 0.748- 122 1.09
228 0.092 0.452 0.656- 123 1.09
229 0.360 0.569 0.635- 125 1.09
230 0.419 0.448 0.739- 126 1.09
231 0.110 0.662 0.430- 128 1.09
232 0.135 0.620 0.269- 129 1.09
233 0.310 0.399 0.354- 131 1.09
234 0.292 0.449 0.516- 132 1.09
235 0.094 0.167 0.377- 133 1.07
236 0.232 0.486 0.230- 130 1.09
LATTYP: Found a simple cubic cell.
ALAT = 14.7010084600
Lattice vectors:
A1 = ( 14.7010084600, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 14.7010084600, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 14.7010084600)
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 : 3177.1768
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
position of ions in fractional coordinates (direct lattice)
0.172988070 0.222510000 0.253002270
0.146976340 0.300148440 0.188427200
0.063419770 0.337631130 0.215441560
0.027824980 0.286464780 0.299155210
0.023608530 0.410806460 0.169538490
0.074427130 0.446277400 0.097773350
0.158132720 0.408176180 0.071877650
0.195539080 0.333756680 0.114858320
0.197785990 0.460791240 0.993292690
0.053793850 0.529703450 0.036959320
0.159040000 0.621805040 0.913173250
0.092228580 0.658140670 0.855773880
0.118006560 0.720454260 0.786417060
0.209971730 0.748291970 0.778679050
0.274319690 0.714066490 0.839675820
0.249177350 0.651578680 0.905889110
0.166441940 0.836693630 0.637496140
0.186924250 0.846566540 0.543503410
0.117141300 0.869810750 0.481427670
0.028628800 0.881580810 0.513216910
0.008919240 0.868651710 0.605372960
0.077673110 0.847967760 0.667331290
0.953247250 0.937213550 0.351401430
0.852567350 0.957217390 0.325084930
0.797128390 0.935979350 0.399128740
0.853713020 0.907549880 0.478448130
0.704195740 0.940972380 0.396551450
0.666816370 0.971245090 0.317621840
0.719564640 0.999194880 0.243380660
0.815557130 0.990588940 0.243507480
0.655673540 0.037308420 0.169124400
0.566564430 0.983491020 0.297162930
0.471468010 0.064725060 0.166157460
0.390833970 0.045476790 0.211812670
0.310899830 0.089098490 0.188059960
0.310618100 0.152786330 0.117952650
0.389388090 0.164627610 0.064070700
0.470471300 0.119468130 0.088359070
0.155023050 0.156987170 0.048138720
0.077504580 0.203937040 0.017645950
0.010955220 0.158876450 0.967084320
0.023691390 0.068187620 0.942040720
0.100183920 0.019912950 0.974147730
0.165083430 0.064059730 0.028829260
0.968415870 0.930382790 0.833732090
0.888666760 0.916490900 0.767642970
0.828531940 0.990616450 0.773195910
0.865839930 0.060246480 0.843598260
0.748540750 0.994756670 0.720139360
0.736748730 0.922610950 0.657459900
0.800456550 0.851868170 0.649780020
0.875208730 0.844529180 0.707371060
0.773443650 0.788626840 0.569830680
0.659715410 0.908236910 0.586133280
0.635064640 0.788161870 0.445201180
0.539816250 0.781716870 0.447519430
0.495073220 0.722780830 0.386211620
0.546118690 0.673341800 0.321525980
0.637398380 0.694402200 0.308823810
0.682876240 0.749121170 0.372422480
0.508962980 0.606200300 0.161917980
0.434380640 0.580636800 0.109588460
0.440609060 0.578000360 0.015168850
0.521298310 0.599248940 0.971182730
0.594227250 0.634850470 0.021000320
0.590415200 0.635146860 0.117047450
0.473595610 0.515902570 0.810760120
0.503778510 0.524712910 0.714772200
0.573469420 0.589684100 0.708042790
0.593444630 0.630669700 0.802936960
0.614440410 0.608667550 0.625766440
0.580932340 0.559004680 0.551860210
0.510751880 0.495193880 0.561250170
0.471862000 0.476435130 0.641188330
0.488356140 0.452781650 0.471140440
0.610359020 0.562101920 0.452873720
0.552515030 0.462456590 0.306652000
0.475588930 0.419276800 0.274203050
0.469366780 0.396512120 0.185105860
0.538493560 0.418871410 0.126630340
0.617786680 0.459667050 0.157934980
0.626176010 0.479501570 0.248597170
0.454786660 0.460030800 0.997938250
0.372090600 0.472114970 0.046291910
0.298309480 0.514438090 0.002795760
0.307115080 0.536981050 0.909547620
0.393487480 0.546498440 0.873532100
0.467593010 0.501380990 0.917035020
0.227353090 0.617475320 0.765387260
0.132358060 0.613056070 0.722938520
0.077016070 0.554367650 0.774346600
0.129336550 0.521566090 0.858417260
0.989289290 0.531564440 0.747195300
0.963833510 0.564102300 0.661572910
0.017758350 0.626297970 0.612863220
0.102097440 0.654128370 0.643280580
0.969463860 0.653530620 0.525087640
0.878408440 0.541966180 0.606154370
0.818120780 0.593561800 0.442416120
0.751671670 0.526237530 0.442095460
0.687442200 0.523817120 0.373856860
0.684903990 0.593511160 0.308026680
0.756566410 0.657941930 0.304754320
0.823493760 0.656634390 0.371259580
0.576530890 0.692238960 0.210985120
0.640174870 0.754113240 0.174998700
0.610442600 0.833386000 0.132760020
0.517905780 0.850918490 0.124989950
0.454714790 0.795618170 0.169629180
0.483694790 0.716534100 0.213623280
0.544383900 0.999893000 0.021363120
0.479518960 0.067528780 0.974169300
0.389409780 0.039578330 0.988178200
0.388359660 0.953972820 0.048327630
0.315561640 0.085745310 0.950229340
0.336370340 0.162789290 0.899387850
0.426162760 0.193285240 0.887688040
0.500977650 0.145642790 0.923773630
0.425566600 0.281708890 0.831153500
0.270479510 0.226924100 0.849299730
0.290559150 0.378551420 0.749282580
0.198679190 0.379443430 0.725627710
0.164330120 0.449418980 0.671886630
0.222657280 0.516492490 0.638572250
0.314274290 0.515931770 0.661710300
0.348306260 0.447535420 0.718399570
0.199707810 0.559426030 0.482221810
0.155437430 0.606249120 0.413472410
0.167903590 0.581076490 0.322864630
0.223240520 0.506545240 0.301192570
0.267170970 0.458165400 0.370679760
0.256127100 0.485161780 0.461350010
0.097236800 0.214114630 0.322156760
0.138340780 0.544374500 0.979014210
0.950789540 0.906518290 0.450311350
0.559426600 0.030434190 0.207067980
0.955970050 0.021977170 0.878392160
0.687395100 0.827976740 0.527043510
0.527526130 0.586657960 0.867741180
0.550583170 0.492447700 0.403057220
0.226063800 0.557699190 0.848931150
0.883892090 0.597295260 0.519745630
0.485633270 0.930198440 0.068727030
0.326875820 0.301136600 0.806821430
0.241132950 0.815462620 0.705189550
0.249886440 0.171545600 0.249104650
0.948928260 0.303338280 0.344369570
0.273198260 0.436714040 0.944168920
0.977227910 0.582060080 0.038848800
0.226328040 0.208431590 0.100175890
0.028008260 0.944923240 0.297087960
0.822105560 0.887481050 0.560203620
0.680675690 0.071560680 0.087279080
0.496233210 0.960044160 0.352863470
0.500499580 0.598014110 0.266021290
0.037329170 0.870537650 0.849559950
0.826361880 0.140781440 0.868532150
0.818235690 0.711696240 0.543140250
0.583639200 0.959736230 0.576223740
0.527330020 0.399581460 0.032206940
0.410416990 0.453461860 0.842062000
0.658675080 0.693282840 0.823993900
0.423097230 0.388259440 0.455029050
0.676580300 0.616516810 0.417353330
0.606324110 0.595293770 0.239472160
0.299625090 0.665987990 0.733507290
0.095751310 0.467796290 0.926276140
0.999001660 0.715859210 0.463084280
0.811066470 0.482175690 0.629297210
0.187034310 0.588553300 0.578387210
0.636726690 0.001749530 0.019996060
0.313662690 0.907926760 0.077441720
0.499269080 0.332313090 0.807459070
0.178123930 0.218406850 0.844022570
0.957485120 0.438203740 0.188616570
0.259822090 0.304125420 0.092704070
0.021056230 0.638666150 0.864145310
0.067651570 0.745440090 0.738922020
0.344646510 0.736583440 0.835550170
0.299972460 0.626769590 0.953917560
0.256309990 0.836040930 0.519133360
0.132311790 0.878214010 0.409247880
0.939156970 0.874685790 0.628708990
0.061781000 0.841597400 0.739200740
0.662497430 0.921857230 0.454622470
0.857476580 0.008960210 0.185231950
0.390627960 0.995630590 0.266327160
0.248360190 0.073394560 0.224298580
0.387605430 0.208680700 0.004324540
0.531739370 0.127425980 0.047202100
0.069720330 0.276309270 0.032709680
0.948776370 0.194339740 0.947830010
0.109136630 0.948404600 0.956331750
0.222718170 0.025942230 0.056565800
0.699323770 0.049944490 0.726791730
0.920690430 0.786208120 0.705248240
0.500654090 0.822003640 0.496081660
0.421323990 0.715254550 0.388956860
0.672808480 0.670354310 0.248691090
0.755421460 0.762382390 0.364549990
0.370620950 0.561923480 0.142904570
0.382361950 0.560481750 0.975911200
0.653451270 0.662455700 0.985903100
0.649880810 0.655159630 0.155644950
0.668825890 0.658349230 0.619094580
0.418865330 0.425187460 0.647077750
0.419689230 0.403934020 0.320191050
0.409622580 0.360266240 0.160005080
0.672784040 0.476202530 0.110758320
0.689692900 0.504610180 0.274414630
0.365957540 0.449432700 0.116609930
0.237395880 0.532740560 0.041080970
0.404349010 0.588449960 0.812904990
0.535083870 0.497341060 0.885164630
0.943431840 0.491901730 0.790197930
0.142275230 0.704846670 0.606940600
0.750392270 0.475108370 0.495918040
0.640297790 0.467311450 0.370112480
0.759712160 0.708123280 0.250870740
0.880541630 0.703989180 0.367405220
0.712078620 0.740088430 0.179423550
0.659686230 0.881754530 0.105832220
0.382926690 0.814408170 0.170251070
0.434650650 0.674343630 0.250087000
0.246180130 0.062761890 0.959390540
0.571198810 0.167893810 0.913151500
0.154003950 0.324715010 0.748461450
0.091853920 0.452227410 0.656431360
0.359553610 0.568693560 0.635194560
0.419327680 0.448265950 0.738709760
0.110468360 0.662440790 0.430482350
0.134951070 0.619737510 0.269053860
0.309545290 0.399464940 0.354179900
0.291506140 0.448727910 0.515653330
0.093713670 0.166699700 0.377021580
0.232022110 0.486173200 0.230321580
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
235 235
236 236
----------------------------------------------------------------------------------------
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)
0.068022544 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.068022544 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.068022544 0.000000000 0.000000000 1.000000000
Length of vectors
0.068022544 0.068022544 0.068022544
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= 534
number of dos NEDOS = 301 number of ions NIONS = 236
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 373248
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 1723
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 = 132 12 30 62
NGX,Y,Z is equivalent to a cutoff of 8.14, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.28, 16.28, 16.28 a.u.
SYSTEM = (C66N6O15H31)(P1)_PMDAODA_6_opt
POSCAR = (C66N6O15H31)(P1)_PMDAODA_6_opt
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. 23.97 23.97 23.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
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= -0.494E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 830.0000 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; METHOD = LEGACY
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 = 0.47E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.46 90.85
Fermi-wavevector in a.u.,A,eV,Ry = 1.046535 1.977664 14.901582 1.095235
Thomas-Fermi vector in A = 2.181377
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
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 119
reciprocal 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 : 3177.18
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
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)
0.17298807 0.22251000 0.25300227
0.14697634 0.30014844 0.18842720
0.06341977 0.33763113 0.21544156
0.02782498 0.28646478 0.29915521
0.02360853 0.41080646 0.16953849
0.07442713 0.44627740 0.09777335
0.15813272 0.40817618 0.07187765
0.19553908 0.33375668 0.11485832
0.19778599 0.46079124 0.99329269
0.05379385 0.52970345 0.03695932
0.15904000 0.62180504 0.91317325
0.09222858 0.65814067 0.85577388
0.11800656 0.72045426 0.78641706
0.20997173 0.74829197 0.77867905
0.27431969 0.71406649 0.83967582
0.24917735 0.65157868 0.90588911
0.16644194 0.83669363 0.63749614
0.18692425 0.84656654 0.54350341
0.11714130 0.86981075 0.48142767
0.02862880 0.88158081 0.51321691
0.00891924 0.86865171 0.60537296
0.07767311 0.84796776 0.66733129
0.95324725 0.93721355 0.35140143
0.85256735 0.95721739 0.32508493
0.79712839 0.93597935 0.39912874
0.85371302 0.90754988 0.47844813
0.70419574 0.94097238 0.39655145
0.66681637 0.97124509 0.31762184
0.71956464 0.99919488 0.24338066
0.81555713 0.99058894 0.24350748
0.65567354 0.03730842 0.16912440
0.56656443 0.98349102 0.29716293
0.47146801 0.06472506 0.16615746
0.39083397 0.04547679 0.21181267
0.31089983 0.08909849 0.18805996
0.31061810 0.15278633 0.11795265
0.38938809 0.16462761 0.06407070
0.47047130 0.11946813 0.08835907
0.15502305 0.15698717 0.04813872
0.07750458 0.20393704 0.01764595
0.01095522 0.15887645 0.96708432
0.02369139 0.06818762 0.94204072
0.10018392 0.01991295 0.97414773
0.16508343 0.06405973 0.02882926
0.96841587 0.93038279 0.83373209
0.88866676 0.91649090 0.76764297
0.82853194 0.99061645 0.77319591
0.86583993 0.06024648 0.84359826
0.74854075 0.99475667 0.72013936
0.73674873 0.92261095 0.65745990
0.80045655 0.85186817 0.64978002
0.87520873 0.84452918 0.70737106
0.77344365 0.78862684 0.56983068
0.65971541 0.90823691 0.58613328
0.63506464 0.78816187 0.44520118
0.53981625 0.78171687 0.44751943
0.49507322 0.72278083 0.38621162
0.54611869 0.67334180 0.32152598
0.63739838 0.69440220 0.30882381
0.68287624 0.74912117 0.37242248
0.50896298 0.60620030 0.16191798
0.43438064 0.58063680 0.10958846
0.44060906 0.57800036 0.01516885
0.52129831 0.59924894 0.97118273
0.59422725 0.63485047 0.02100032
0.59041520 0.63514686 0.11704745
0.47359561 0.51590257 0.81076012
0.50377851 0.52471291 0.71477220
0.57346942 0.58968410 0.70804279
0.59344463 0.63066970 0.80293696
0.61444041 0.60866755 0.62576644
0.58093234 0.55900468 0.55186021
0.51075188 0.49519388 0.56125017
0.47186200 0.47643513 0.64118833
0.48835614 0.45278165 0.47114044
0.61035902 0.56210192 0.45287372
0.55251503 0.46245659 0.30665200
0.47558893 0.41927680 0.27420305
0.46936678 0.39651212 0.18510586
0.53849356 0.41887141 0.12663034
0.61778668 0.45966705 0.15793498
0.62617601 0.47950157 0.24859717
0.45478666 0.46003080 0.99793825
0.37209060 0.47211497 0.04629191
0.29830948 0.51443809 0.00279576
0.30711508 0.53698105 0.90954762
0.39348748 0.54649844 0.87353210
0.46759301 0.50138099 0.91703502
0.22735309 0.61747532 0.76538726
0.13235806 0.61305607 0.72293852
0.07701607 0.55436765 0.77434660
0.12933655 0.52156609 0.85841726
0.98928929 0.53156444 0.74719530
0.96383351 0.56410230 0.66157291
0.01775835 0.62629797 0.61286322
0.10209744 0.65412837 0.64328058
0.96946386 0.65353062 0.52508764
0.87840844 0.54196618 0.60615437
0.81812078 0.59356180 0.44241612
0.75167167 0.52623753 0.44209546
0.68744220 0.52381712 0.37385686
0.68490399 0.59351116 0.30802668
0.75656641 0.65794193 0.30475432
0.82349376 0.65663439 0.37125958
0.57653089 0.69223896 0.21098512
0.64017487 0.75411324 0.17499870
0.61044260 0.83338600 0.13276002
0.51790578 0.85091849 0.12498995
0.45471479 0.79561817 0.16962918
0.48369479 0.71653410 0.21362328
0.54438390 0.99989300 0.02136312
0.47951896 0.06752878 0.97416930
0.38940978 0.03957833 0.98817820
0.38835966 0.95397282 0.04832763
0.31556164 0.08574531 0.95022934
0.33637034 0.16278929 0.89938785
0.42616276 0.19328524 0.88768804
0.50097765 0.14564279 0.92377363
0.42556660 0.28170889 0.83115350
0.27047951 0.22692410 0.84929973
0.29055915 0.37855142 0.74928258
0.19867919 0.37944343 0.72562771
0.16433012 0.44941898 0.67188663
0.22265728 0.51649249 0.63857225
0.31427429 0.51593177 0.66171030
0.34830626 0.44753542 0.71839957
0.19970781 0.55942603 0.48222181
0.15543743 0.60624912 0.41347241
0.16790359 0.58107649 0.32286463
0.22324052 0.50654524 0.30119257
0.26717097 0.45816540 0.37067976
0.25612710 0.48516178 0.46135001
0.09723680 0.21411463 0.32215676
0.13834078 0.54437450 0.97901421
0.95078954 0.90651829 0.45031135
0.55942660 0.03043419 0.20706798
0.95597005 0.02197717 0.87839216
0.68739510 0.82797674 0.52704351
0.52752613 0.58665796 0.86774118
0.55058317 0.49244770 0.40305722
0.22606380 0.55769919 0.84893115
0.88389209 0.59729526 0.51974563
0.48563327 0.93019844 0.06872703
0.32687582 0.30113660 0.80682143
0.24113295 0.81546262 0.70518955
0.24988644 0.17154560 0.24910465
0.94892826 0.30333828 0.34436957
0.27319826 0.43671404 0.94416892
0.97722791 0.58206008 0.03884880
0.22632804 0.20843159 0.10017589
0.02800826 0.94492324 0.29708796
0.82210556 0.88748105 0.56020362
0.68067569 0.07156068 0.08727908
0.49623321 0.96004416 0.35286347
0.50049958 0.59801411 0.26602129
0.03732917 0.87053765 0.84955995
0.82636188 0.14078144 0.86853215
0.81823569 0.71169624 0.54314025
0.58363920 0.95973623 0.57622374
0.52733002 0.39958146 0.03220694
0.41041699 0.45346186 0.84206200
0.65867508 0.69328284 0.82399390
0.42309723 0.38825944 0.45502905
0.67658030 0.61651681 0.41735333
0.60632411 0.59529377 0.23947216
0.29962509 0.66598799 0.73350729
0.09575131 0.46779629 0.92627614
0.99900166 0.71585921 0.46308428
0.81106647 0.48217569 0.62929721
0.18703431 0.58855330 0.57838721
0.63672669 0.00174953 0.01999606
0.31366269 0.90792676 0.07744172
0.49926908 0.33231309 0.80745907
0.17812393 0.21840685 0.84402257
0.95748512 0.43820374 0.18861657
0.25982209 0.30412542 0.09270407
0.02105623 0.63866615 0.86414531
0.06765157 0.74544009 0.73892202
0.34464651 0.73658344 0.83555017
0.29997246 0.62676959 0.95391756
0.25630999 0.83604093 0.51913336
0.13231179 0.87821401 0.40924788
0.93915697 0.87468579 0.62870899
0.06178100 0.84159740 0.73920074
0.66249743 0.92185723 0.45462247
0.85747658 0.00896021 0.18523195
0.39062796 0.99563059 0.26632716
0.24836019 0.07339456 0.22429858
0.38760543 0.20868070 0.00432454
0.53173937 0.12742598 0.04720210
0.06972033 0.27630927 0.03270968
0.94877637 0.19433974 0.94783001
0.10913663 0.94840460 0.95633175
0.22271817 0.02594223 0.05656580
0.69932377 0.04994449 0.72679173
0.92069043 0.78620812 0.70524824
0.50065409 0.82200364 0.49608166
0.42132399 0.71525455 0.38895686
0.67280848 0.67035431 0.24869109
0.75542146 0.76238239 0.36454999
0.37062095 0.56192348 0.14290457
0.38236195 0.56048175 0.97591120
0.65345127 0.66245570 0.98590310
0.64988081 0.65515963 0.15564495
0.66882589 0.65834923 0.61909458
0.41886533 0.42518746 0.64707775
0.41968923 0.40393402 0.32019105
0.40962258 0.36026624 0.16000508
0.67278404 0.47620253 0.11075832
0.68969290 0.50461018 0.27441463
0.36595754 0.44943270 0.11660993
0.23739588 0.53274056 0.04108097
0.40434901 0.58844996 0.81290499
0.53508387 0.49734106 0.88516463
0.94343184 0.49190173 0.79019793
0.14227523 0.70484667 0.60694060
0.75039227 0.47510837 0.49591804
0.64029779 0.46731145 0.37011248
0.75971216 0.70812328 0.25087074
0.88054163 0.70398918 0.36740522
0.71207862 0.74008843 0.17942355
0.65968623 0.88175453 0.10583222
0.38292669 0.81440817 0.17025107
0.43465065 0.67434363 0.25008700
0.24618013 0.06276189 0.95939054
0.57119881 0.16789381 0.91315150
0.15400395 0.32471501 0.74846145
0.09185392 0.45222741 0.65643136
0.35955361 0.56869356 0.63519456
0.41932768 0.44826595 0.73870976
0.11046836 0.66244079 0.43048235
0.13495107 0.61973751 0.26905386
0.30954529 0.39946494 0.35417990
0.29150614 0.44872791 0.51565333
0.09371367 0.16669970 0.37702158
0.23202211 0.48617320 0.23032158
position of ions in cartesian coordinates (Angst):
2.54309908 3.27112139 3.71938851
2.16070042 4.41248476 2.77006986
0.93233458 4.96351810 3.16720820
0.40905527 4.21132115 4.39788327
0.34706920 6.03926924 2.49238678
1.09415387 6.56072783 1.43736685
2.32471045 6.00060148 1.05667394
2.87462167 4.90655978 1.68853313
2.90765351 6.77409592 14.60240424
0.79082384 7.78717490 0.54333928
2.33804839 9.14116115 13.42456767
1.35585313 9.67533156 12.58073905
1.73481544 10.59140417 11.56112385
3.08679618 11.00064658 11.44736730
4.03277608 10.49749751 12.34408133
3.66315833 9.57886369 13.31748347
2.44686437 12.30024013 9.37183615
2.74797498 12.44538187 7.99004823
1.72209524 12.78709519 7.07747225
0.42087223 12.96012695 7.54480614
0.13112182 12.77005614 8.89959301
1.14187305 12.46598121 9.81044294
14.01369589 13.77798433 5.16595540
12.53359983 14.07206095 4.77907631
11.71859121 13.75984034 5.86759498
12.55044233 13.34189846 7.03367001
10.35238753 13.83324292 5.82970622
9.80287310 14.27828228 4.66936136
10.57832586 14.68917238 3.57794114
11.98951227 14.56265639 3.57980552
9.63906226 0.54847140 2.48629924
8.32906848 14.45830981 4.36859475
6.93105520 0.95152365 2.44268223
5.74565350 0.66855467 3.11385985
4.57054103 1.30983766 2.76467106
4.56639932 2.24611313 1.73402291
5.72439761 2.42019189 0.94190390
6.91640256 1.75630199 1.29896744
2.27899517 2.30786971 0.70768773
1.13939549 2.99808015 0.25941326
0.16105278 2.33564404 14.21711477
0.34828732 1.00242678 13.84894859
1.47280466 0.29274045 14.32095402
2.42689290 0.94174263 0.42381920
14.23668990 13.67756527 12.25670251
13.06429756 13.47334047 11.28512580
12.18025506 14.56306081 11.36675961
12.72872014 0.88568401 12.40174516
11.00430390 14.62392622 10.58677482
10.83094931 13.56331138 9.66532355
11.76751851 12.52332117 9.55242157
12.86645094 12.41543062 10.39906794
11.37040164 11.59360985 8.37708565
9.69848182 13.35199850 8.61675031
9.33609065 11.58677432 6.54490631
7.93584326 11.49202632 6.57898693
7.27807560 10.62560710 5.67770029
8.02849548 9.89880350 4.72675615
9.37039898 10.20841262 4.54002144
10.03896938 11.01283666 5.47498603
7.48226907 8.91175574 2.38035759
6.38583346 8.53594651 1.61106088
6.47739752 8.49718818 0.22299739
7.66361087 8.80956374 14.27736553
8.73573983 9.33294213 0.30872588
8.67969885 9.33729936 1.72071555
6.96233307 7.58428805 11.91899138
7.40605214 7.71380893 10.50787216
8.43057879 8.66895094 10.40894305
8.72423453 9.27148060 11.80398304
9.03289367 8.94802680 9.19939773
8.54029125 8.21793253 8.11290162
7.50856771 7.27984942 8.25094350
6.93684725 7.00407688 9.42611506
7.17932775 6.65634687 6.92623959
8.97289312 8.26346508 6.65770039
8.12252813 6.79857824 4.50809365
6.99163688 6.16379178 4.03106136
6.90016500 5.82912803 2.72124281
7.91639838 6.15783214 1.86159370
9.08208721 6.75756919 2.32180348
9.20541882 7.04915664 3.65462910
6.68582254 6.76291668 14.67069866
5.47010706 6.94056617 0.68053776
4.38545019 7.56275871 0.04110049
4.51490139 7.89416296 13.37126726
5.78466277 8.03407819 12.84180279
6.87408880 7.37080618 13.48133959
3.34231970 9.07750990 11.25196458
1.94579696 9.01254247 10.62792530
1.13221390 8.14976351 11.38367592
1.90137772 7.66754750 12.61959940
14.54355022 7.81453333 10.98452443
14.16932458 8.29287268 9.72578895
0.26106565 9.20721176 9.00970738
1.50093533 9.61634670 9.45687325
14.25209641 9.60755917 7.71931784
12.91348991 7.96744940 8.91108052
12.02720051 8.72595704 6.50396312
11.05033158 7.73622238 6.49924910
10.10609360 7.70063991 5.49607286
10.06877935 8.72521258 4.52830283
11.12228919 9.67240988 4.48019584
12.10618873 9.65318772 5.45789023
8.47558549 10.17661081 3.10169403
9.41121618 11.08622512 2.57265737
8.97412183 12.25161464 1.95170618
7.61373725 12.50935992 1.83747831
6.68476597 11.69638945 2.49372001
7.11080120 10.53377387 3.14047765
8.00299232 14.69943545 0.31405941
7.04941229 0.99274117 14.32127112
5.72471647 0.58184136 14.52721608
5.70927865 14.02436250 0.71046490
4.63907434 1.26054253 13.96932957
4.94498321 2.39316673 13.22190839
6.26502234 2.84148795 13.04990939
7.36487667 2.14109589 13.58040395
6.25625819 4.14140478 12.21879464
3.97632156 3.33601311 12.48556252
4.27151252 5.56508763 11.01520955
2.92078445 5.57820107 10.66745910
2.41581848 6.60691223 9.87741103
3.27328656 7.59296047 9.38765605
4.62014900 7.58471732 9.72780872
5.12045327 6.57922200 10.56119816
2.93590620 8.22412680 7.08914691
2.28508697 8.91247344 6.07846140
2.46835210 8.54241040 4.74643566
3.28186077 7.44672586 4.42783452
3.92768269 6.73549342 5.44936629
3.76532666 7.13236743 6.78231040
1.42947902 3.14770099 4.73602925
2.03374898 8.00285413 14.39249618
13.97756507 13.32673305 6.62003097
8.22413518 0.44741328 3.04410813
14.05372379 0.32308656 12.91325058
10.10540118 12.17209306 7.74807110
7.75516610 8.62446363 12.75667043
8.09412784 7.23947780 5.92534760
3.32336584 8.19874051 12.48014402
12.99410509 8.78084267 7.64078490
7.13929881 13.67485514 1.01035665
4.80540420 4.42701170 11.86108867
3.54489754 11.98812288 10.36699754
3.67358267 2.52189332 3.66208957
13.95020238 4.45937862 5.06257996
4.01628993 6.42013680 13.88023528
14.36623577 8.55687016 0.57111654
3.32725043 3.06415457 1.47268661
0.41174967 13.89132455 4.36749261
12.08578079 13.04686642 8.23555816
10.00661908 1.05201416 1.28309049
7.29512862 14.11361732 5.18744886
7.35784856 8.79141049 3.91078123
0.54877644 12.79778136 12.48938801
12.14835299 2.06962914 12.76829848
12.02888980 10.46265245 7.98470941
8.58008482 14.10909044 8.47107008
7.75228309 5.87425042 0.47347450
6.03354364 6.66634664 12.37916059
9.68318792 10.19195690 12.11354129
6.21995596 5.70780531 6.68938591
9.94641271 9.06341884 6.13551484
8.91357587 8.75141875 3.52048225
4.40479098 9.79069508 10.78329688
1.40764082 6.87707722 13.61719337
14.68633186 10.52385230 6.80780592
11.92349504 7.08846890 9.25130361
2.74959297 8.65232704 8.50287527
9.36052446 0.02571986 0.29396225
4.61115786 13.34743898 1.13847138
7.33975897 4.88533755 11.87046262
2.61860140 3.21080095 12.40798294
14.07599685 6.44203689 2.77285379
3.81964674 4.47095037 1.36284332
0.30954782 9.38903647 12.70380751
0.99454630 10.95872107 10.86289887
5.06665126 10.82851938 12.28343012
4.40989767 9.21414505 14.02355012
3.76801533 12.29064478 7.63178392
1.94511674 12.91063159 6.01635655
13.80655456 12.85876320 9.24265618
0.90824300 12.37233050 10.86699633
9.73938032 13.55223094 6.68340878
12.60577046 0.13172412 2.72309646
5.74262494 14.63677373 3.91527783
3.65114525 1.07897405 3.29741532
5.69819071 3.06781674 0.06357510
7.81710498 1.87329041 0.69391847
1.02495916 4.06202492 0.48086528
13.94796944 2.85699016 13.93405700
1.60441852 13.94250405 14.05904115
3.27418170 0.38137694 0.83157430
10.28076466 0.73423437 10.68457137
13.53507780 11.55805222 10.36786034
7.36012001 12.08428247 7.29290068
6.19388754 10.51496319 5.71805809
9.89096316 9.85488438 3.65600982
11.10545727 11.20778997 5.35925249
5.44850172 8.26084183 2.10084129
5.62110626 8.23964695 14.34687881
9.60639265 9.73876685 14.49376981
9.55390329 9.63150726 2.28813773
9.83241507 9.67839760 9.10131466
6.15774276 6.25068445 9.51269548
6.16985492 5.93823745 4.70713133
6.02186501 5.29627704 2.35223603
9.89060386 7.00065742 1.62825900
10.13918116 7.41827853 4.03417180
5.37994489 6.60711392 1.71428357
3.48995884 7.83182348 0.60393169
5.94433822 8.65080784 11.95052314
7.86627250 7.31141513 13.01281271
13.86939946 7.23145149 11.61670645
2.09158936 10.36195686 8.92263890
11.03152311 6.98457217 7.29049530
9.41302323 6.86994958 5.44102670
11.16853489 10.41012633 3.68805287
12.94484995 10.34935089 5.40122725
10.46827382 10.88004627 2.63770713
9.69805285 12.96268081 1.55584036
5.62940851 11.97262140 2.50286242
6.38980288 9.91353141 3.67653110
3.61909617 0.92266308 14.10400844
8.39719854 2.46820832 13.42424793
2.26401337 4.77363811 11.00313811
1.35034526 6.64819898 9.65020298
5.28580066 8.36036884 9.33800060
6.16453977 6.58996152 10.85977843
1.62399629 9.73854766 6.32852467
1.98391682 9.11076638 3.95536307
4.55062793 5.87253746 5.20680171
4.28543423 6.59675280 7.58062397
1.37768546 2.45065370 5.54259744
3.41095900 7.14723633 3.38595950
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 28874
maximum and minimum number of plane-waves per node : 28874 28874
maximum number of plane-waves: 28874
maximum index in each direction:
IXMAX= 23 IYMAX= 23 IZMAX= 23
IXMIN= 0 IYMIN= -23 IZMIN= -23
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 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 96 to avoid them
WARNING: aliasing errors must be expected set NGZ to 96 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 354253. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 116424. kBytes
fftplans : 35355. kBytes
grid : 87450. kBytes
one-center: 362. kBytes
wavefun : 84662. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 47 NGZ = 47
(NGX =144 NGY =144 NGZ =144)
gives a total of 103823 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 830.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 505 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.121
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1149
total energy-change (2. order) : 0.6209419E+04 (-0.3987160E+05)
number of electron 830.0000000 magnetization
augmentation part 830.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -53861.70759912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2983.96755966
PAW double counting = 27312.89690925 -27456.86082770
entropy T*S EENTRO = -0.09174986
eigenvalues EBANDS = -2022.93158439
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6209.41897639 eV
energy without entropy = 6209.51072625 energy(sigma->0) = 6209.44955968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.7151300E+04 (-0.6889243E+04)
number of electron 830.0000000 magnetization
augmentation part 830.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -53861.70759912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2983.96755966
PAW double counting = 27312.89690925 -27456.86082770
entropy T*S EENTRO = -0.01248234
eigenvalues EBANDS = -9174.31067408
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.88084578 eV
energy without entropy = -941.86836344 energy(sigma->0) = -941.87668500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) :-0.6892164E+03 (-0.6767602E+03)
number of electron 830.0000000 magnetization
augmentation part 830.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -53861.70759912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2983.96755966
PAW double counting = 27312.89690925 -27456.86082770
entropy T*S EENTRO = -0.01455219
eigenvalues EBANDS = -9863.52502149
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1631.09726303 eV
energy without entropy = -1631.08271084 energy(sigma->0) = -1631.09241230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.2393292E+02 (-0.2369141E+02)
number of electron 830.0000000 magnetization
augmentation part 830.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -53861.70759912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2983.96755966
PAW double counting = 27312.89690925 -27456.86082770
entropy T*S EENTRO = -0.02638807
eigenvalues EBANDS = -9887.44610453
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1655.03018196 eV
energy without entropy = -1655.00379389 energy(sigma->0) = -1655.02138593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.7027000E+00 (-0.7003687E+00)
number of electron 830.0000030 magnetization
augmentation part 37.1706625 magnetization
Broyden mixing:
rms(total) = 0.66315E+01 rms(broyden)= 0.66231E+01
rms(prec ) = 0.76839E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -53861.70759912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2983.96755966
PAW double counting = 27312.89690925 -27456.86082770
entropy T*S EENTRO = -0.02662602
eigenvalues EBANDS = -9888.14856654
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1655.73288191 eV
energy without entropy = -1655.70625589 energy(sigma->0) = -1655.72400657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.9478378E+02 (-0.2288543E+02)
number of electron 830.0000011 magnetization
augmentation part 33.8802864 magnetization
Broyden mixing:
rms(total) = 0.40591E+01 rms(broyden)= 0.40544E+01
rms(prec ) = 0.50043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0554
1.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -54727.64798141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3039.32196518
PAW double counting = 42153.04376644 -42311.20731111
entropy T*S EENTRO = -0.00619149
eigenvalues EBANDS = -8968.59962133
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1560.94910517 eV
energy without entropy = -1560.94291368 energy(sigma->0) = -1560.94704134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1443
total energy-change (2. order) : 0.8759050E+01 (-0.1050862E+02)
number of electron 830.0000032 magnetization
augmentation part 34.5466703 magnetization
Broyden mixing:
rms(total) = 0.27843E+01 rms(broyden)= 0.27796E+01
rms(prec ) = 0.38658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
1.6679 0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55157.87016274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3057.64916204
PAW double counting = 51273.30877550 -51433.46811850
entropy T*S EENTRO = -0.03188202
eigenvalues EBANDS = -8545.92409825
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.19005542 eV
energy without entropy = -1552.15817340 energy(sigma->0) = -1552.17942808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1335
total energy-change (2. order) : 0.1460288E+02 (-0.5021615E+01)
number of electron 830.0000019 magnetization
augmentation part 34.2953336 magnetization
Broyden mixing:
rms(total) = 0.15441E+01 rms(broyden)= 0.15413E+01
rms(prec ) = 0.18562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
2.0491 0.6716 0.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55488.37627736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3078.26190656
PAW double counting = 61925.39715046 -62088.40096262
entropy T*S EENTRO = -0.00795223
eigenvalues EBANDS = -8218.60730814
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1537.58717479 eV
energy without entropy = -1537.57922255 energy(sigma->0) = -1537.58452404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.1406964E+01 (-0.2035649E+01)
number of electron 830.0000019 magnetization
augmentation part 33.9485848 magnetization
Broyden mixing:
rms(total) = 0.10349E+01 rms(broyden)= 0.10311E+01
rms(prec ) = 0.12636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0064
2.1996 0.8953 0.4654 0.4654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55669.02880217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3089.81524388
PAW double counting = 68735.72534509 -68899.94967335
entropy T*S EENTRO = -0.02602383
eigenvalues EBANDS = -8046.86256885
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1536.18021069 eV
energy without entropy = -1536.15418686 energy(sigma->0) = -1536.17153608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.7530030E+00 (-0.4981087E+00)
number of electron 830.0000019 magnetization
augmentation part 33.6743428 magnetization
Broyden mixing:
rms(total) = 0.59155E+00 rms(broyden)= 0.58894E+00
rms(prec ) = 0.71544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0286
2.2266 1.3822 0.6628 0.4356 0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55724.63059413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.15996763
PAW double counting = 71687.54138354 -71851.63249653
entropy T*S EENTRO = -0.02060365
eigenvalues EBANDS = -7993.99113309
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.42720768 eV
energy without entropy = -1535.40660402 energy(sigma->0) = -1535.42033979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) : 0.1768996E+00 (-0.2685874E+00)
number of electron 830.0000015 magnetization
augmentation part 33.7689472 magnetization
Broyden mixing:
rms(total) = 0.39733E+00 rms(broyden)= 0.39569E+00
rms(prec ) = 0.50407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
2.2136 1.8309 0.7074 0.7074 0.3995 0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55727.74711160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3092.72153916
PAW double counting = 73247.15285128 -73410.34847797
entropy T*S EENTRO = -0.01276622
eigenvalues EBANDS = -7991.16261125
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.25030806 eV
energy without entropy = -1535.23754184 energy(sigma->0) = -1535.24605265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1371
total energy-change (2. order) : 0.7632523E-01 (-0.9095080E-01)
number of electron 830.0000020 magnetization
augmentation part 33.7782716 magnetization
Broyden mixing:
rms(total) = 0.18340E+00 rms(broyden)= 0.18171E+00
rms(prec ) = 0.24877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0163
2.2487 1.8925 0.8765 0.7576 0.5214 0.4619 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55725.87067165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3092.48726626
PAW double counting = 74244.85757918 -74407.47150035
entropy T*S EENTRO = -0.05177017
eigenvalues EBANDS = -7993.27115464
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.17398283 eV
energy without entropy = -1535.12221266 energy(sigma->0) = -1535.15672610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.1475930E-01 (-0.2927158E-01)
number of electron 830.0000017 magnetization
augmentation part 33.7943065 magnetization
Broyden mixing:
rms(total) = 0.10446E+00 rms(broyden)= 0.10389E+00
rms(prec ) = 0.15529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
2.2462 1.9119 1.0293 0.7030 0.7030 0.4340 0.4340 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55739.63273820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3092.64599701
PAW double counting = 74537.26252013 -74699.76802012
entropy T*S EENTRO = -0.04166267
eigenvalues EBANDS = -7979.77158823
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.15922353 eV
energy without entropy = -1535.11756086 energy(sigma->0) = -1535.14533597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.1247997E-01 (-0.1194977E-01)
number of electron 830.0000018 magnetization
augmentation part 33.7902228 magnetization
Broyden mixing:
rms(total) = 0.55413E-01 rms(broyden)= 0.55051E-01
rms(prec ) = 0.83954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9716
2.0908 2.0908 1.2699 0.7587 0.6838 0.6838 0.4109 0.4109 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55747.50569501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3092.82850114
PAW double counting = 74600.01732199 -74762.50332439
entropy T*S EENTRO = -0.05266757
eigenvalues EBANDS = -7972.07714827
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.14674356 eV
energy without entropy = -1535.09407599 energy(sigma->0) = -1535.12918770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1209
total energy-change (2. order) :-0.1489242E-03 (-0.2656660E-02)
number of electron 830.0000018 magnetization
augmentation part 33.7921186 magnetization
Broyden mixing:
rms(total) = 0.28484E-01 rms(broyden)= 0.28422E-01
rms(prec ) = 0.48653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
2.1966 2.1966 1.4720 0.8973 0.7150 0.6940 0.6940 0.4079 0.4079 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55757.54464915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.00308475
PAW double counting = 74598.51707449 -74760.99038308
entropy T*S EENTRO = -0.05319891
eigenvalues EBANDS = -7962.22508914
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.14689249 eV
energy without entropy = -1535.09369358 energy(sigma->0) = -1535.12915952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.2558682E-02 (-0.9520828E-03)
number of electron 830.0000018 magnetization
augmentation part 33.7880153 magnetization
Broyden mixing:
rms(total) = 0.19111E-01 rms(broyden)= 0.19072E-01
rms(prec ) = 0.35376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0270
2.3832 2.3832 1.2954 1.2954 0.8304 0.6723 0.6723 0.6074 0.4062 0.4062
0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55769.04119992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.20944266
PAW double counting = 74562.26530266 -74724.73717118
entropy T*S EENTRO = -0.05046448
eigenvalues EBANDS = -7950.94162945
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.14945117 eV
energy without entropy = -1535.09898669 energy(sigma->0) = -1535.13262968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) :-0.2709643E-02 (-0.4641671E-03)
number of electron 830.0000018 magnetization
augmentation part 33.7867661 magnetization
Broyden mixing:
rms(total) = 0.14298E-01 rms(broyden)= 0.14233E-01
rms(prec ) = 0.25827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
2.5375 2.5375 1.4626 1.4626 0.8145 0.8145 0.6568 0.6568 0.3450 0.3913
0.4382 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55777.14629557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.34951189
PAW double counting = 74541.95822842 -74704.41452319
entropy T*S EENTRO = -0.05529101
eigenvalues EBANDS = -7942.99005991
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.15216081 eV
energy without entropy = -1535.09686981 energy(sigma->0) = -1535.13373048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) :-0.2843709E-02 (-0.2611579E-03)
number of electron 830.0000018 magnetization
augmentation part 33.7841392 magnetization
Broyden mixing:
rms(total) = 0.95582E-02 rms(broyden)= 0.95233E-02
rms(prec ) = 0.15940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
2.6585 2.6585 1.5970 1.5970 0.9359 0.9359 0.6655 0.6655 0.6352 0.3450
0.4025 0.4236 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55784.25439477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.46903704
PAW double counting = 74529.07519045 -74691.52285963
entropy T*S EENTRO = -0.05223618
eigenvalues EBANDS = -7936.01601000
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.15500452 eV
energy without entropy = -1535.10276835 energy(sigma->0) = -1535.13759246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.2708250E-02 (-0.1218760E-03)
number of electron 830.0000018 magnetization
augmentation part 33.7834209 magnetization
Broyden mixing:
rms(total) = 0.54114E-02 rms(broyden)= 0.53883E-02
rms(prec ) = 0.93365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
3.5259 2.4306 2.0191 1.4204 1.1031 1.1031 0.7365 0.7365 0.6247 0.6247
0.3449 0.4048 0.4189 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55789.13592135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.54869125
PAW double counting = 74512.82392984 -74675.27008329
entropy T*S EENTRO = -0.05328032
eigenvalues EBANDS = -7931.21731746
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.15771277 eV
energy without entropy = -1535.10443246 energy(sigma->0) = -1535.13995267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.2134366E-02 (-0.5879712E-04)
number of electron 830.0000018 magnetization
augmentation part 33.7837651 magnetization
Broyden mixing:
rms(total) = 0.30787E-02 rms(broyden)= 0.30714E-02
rms(prec ) = 0.50810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
4.1001 2.3963 2.2127 1.5191 1.3200 0.9239 0.9239 0.7279 0.7279 0.6257
0.6257 0.3449 0.4029 0.4215 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55792.70019893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.58726866
PAW double counting = 74496.46335863 -74658.90732935
entropy T*S EENTRO = -0.05304591
eigenvalues EBANDS = -7927.69616879
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.15984714 eV
energy without entropy = -1535.10680122 energy(sigma->0) = -1535.14216517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) :-0.7339176E-03 (-0.1674948E-04)
number of electron 830.0000018 magnetization
augmentation part 33.7836152 magnetization
Broyden mixing:
rms(total) = 0.21082E-02 rms(broyden)= 0.21035E-02
rms(prec ) = 0.34299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
4.5616 2.4504 2.2356 1.8164 1.1718 1.0938 1.0938 0.7559 0.7559 0.6213
0.6213 0.5802 0.3449 0.4034 0.4212 0.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55793.82448854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.58947672
PAW double counting = 74493.99122813 -74656.43329453
entropy T*S EENTRO = -0.05315949
eigenvalues EBANDS = -7926.57661190
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.16058105 eV
energy without entropy = -1535.10742157 energy(sigma->0) = -1535.14286123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) :-0.3261784E-03 (-0.6282826E-05)
number of electron 830.0000018 magnetization
augmentation part 33.7837558 magnetization
Broyden mixing:
rms(total) = 0.12513E-02 rms(broyden)= 0.12485E-02
rms(prec ) = 0.21391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
4.9870 2.5404 2.2794 1.9935 1.2506 1.2506 1.0027 0.8232 0.8232 0.6770
0.6770 0.5975 0.5975 0.3449 0.4030 0.4212 0.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55794.29430490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.58416037
PAW double counting = 74494.65657479 -74657.09709887
entropy T*S EENTRO = -0.05320768
eigenvalues EBANDS = -7926.10329949
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.16090723 eV
energy without entropy = -1535.10769955 energy(sigma->0) = -1535.14317134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) :-0.1742953E-03 (-0.2897262E-05)
number of electron 830.0000018 magnetization
augmentation part 33.7836381 magnetization
Broyden mixing:
rms(total) = 0.75790E-03 rms(broyden)= 0.75630E-03
rms(prec ) = 0.13399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
5.3504 2.6959 2.2936 2.1029 1.4675 1.2225 1.0164 1.0164 0.7479 0.7479
0.7277 0.6193 0.6193 0.3449 0.4034 0.4212 0.4212 0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55794.61883958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.58238817
PAW double counting = 74495.98183986 -74658.42279435
entropy T*S EENTRO = -0.05307375
eigenvalues EBANDS = -7925.77687043
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.16108153 eV
energy without entropy = -1535.10800777 energy(sigma->0) = -1535.14339028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.7503133E-04 (-0.1118547E-05)
number of electron 830.0000018 magnetization
augmentation part 33.7836568 magnetization
Broyden mixing:
rms(total) = 0.51317E-03 rms(broyden)= 0.51211E-03
rms(prec ) = 0.90803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
5.6096 2.7848 2.4205 2.0095 1.7911 1.1641 1.1641 0.9530 0.8153 0.8153
0.7424 0.6564 0.6318 0.6318 0.3449 0.4033 0.4213 0.4213 0.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55794.76663411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.58178816
PAW double counting = 74496.94317506 -74659.38488876
entropy T*S EENTRO = -0.05315897
eigenvalues EBANDS = -7925.62770648
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.16115656 eV
energy without entropy = -1535.10799759 energy(sigma->0) = -1535.14343690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.3481836E-04 (-0.6007181E-06)
number of electron 830.0000018 magnetization
augmentation part 33.7836947 magnetization
Broyden mixing:
rms(total) = 0.31107E-03 rms(broyden)= 0.31044E-03
rms(prec ) = 0.57111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
5.8659 3.0790 2.4561 2.1568 1.8154 1.2466 1.2466 1.0131 1.0131 0.7708
0.7708 0.7071 0.6691 0.6128 0.6128 0.3449 0.4033 0.4213 0.4213 0.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55794.84429756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.58182560
PAW double counting = 74497.55468609 -74659.99701626
entropy T*S EENTRO = -0.05308911
eigenvalues EBANDS = -7925.54956869
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.16119138 eV
energy without entropy = -1535.10810227 energy(sigma->0) = -1535.14349501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1993326E-04 (-0.3853769E-06)
number of electron 830.0000018 magnetization
augmentation part 33.7837370 magnetization
Broyden mixing:
rms(total) = 0.19367E-03 rms(broyden)= 0.19322E-03
rms(prec ) = 0.34290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
6.0828 3.4551 2.3755 2.3473 1.7290 1.7290 1.1042 1.1042 1.1248 0.8271
0.8271 0.7110 0.7110 0.6105 0.6105 0.5901 0.3449 0.4033 0.4213 0.4213
0.5104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55794.86506582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.58133694
PAW double counting = 74497.95460986 -74660.39711784
entropy T*S EENTRO = -0.05312739
eigenvalues EBANDS = -7925.52811559
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.16121131 eV
energy without entropy = -1535.10808392 energy(sigma->0) = -1535.14350218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.6998889E-05 (-0.1935692E-06)
number of electron 830.0000018 magnetization
augmentation part 33.7837370 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.68822841
Ewald energy TEWEN = 21921.39335383
-Hartree energ DENC = -55794.86821746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.58131644
PAW double counting = 74497.89746771 -74660.33998607
entropy T*S EENTRO = -0.05310701
eigenvalues EBANDS = -7925.52496046
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1535.16121831 eV
energy without entropy = -1535.10811130 energy(sigma->0) = -1535.14351597
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.5564 2 -55.6023 3 -55.5431 4 -57.3088 5 -55.5548
6 -55.9887 7 -56.1836 8 -55.6819 9 -60.1852 10 -58.0778
11 -58.8885 12 -56.8423 13 -56.4851 14 -57.6617 15 -56.6976
16 -57.2711 17 -56.3193 18 -55.0258 19 -54.8884 20 -56.0036
21 -54.6738 22 -54.6932 23 -57.1602 24 -55.2453 25 -55.1937
26 -57.5733 27 -54.8249 28 -54.9645 29 -55.2225 30 -55.1947
31 -57.0311 32 -56.9859 33 -56.0201 34 -54.3270 35 -55.0555
36 -55.7967 37 -54.8594 38 -55.0457 39 -55.9637 40 -54.6152
41 -54.4305 42 -55.7122 43 -54.4846 44 -54.6163 45 -57.5911
46 -55.3203 47 -54.9192 48 -57.1922 49 -54.8981 50 -55.1942
51 -56.9299 52 -54.9383 53 -57.9314 54 -57.2090 55 -56.4085
56 -55.3632 57 -55.4376 58 -57.9323 59 -56.9932 60 -55.6754
61 -58.0835 62 -55.3767 63 -57.0179 64 -57.0123 65 -55.5074
66 -56.1494 67 -59.4391 68 -55.9465 69 -55.6403 70 -57.3406
71 -55.3106 72 -55.5247 73 -55.3051 74 -55.1598 75 -57.2425
76 -58.0418 77 -56.4541 78 -54.7847 79 -54.8418 80 -56.3227
81 -54.8666 82 -55.7702 83 -57.5144 84 -56.5586 85 -58.9677
86 -59.7927 87 -58.9145 88 -58.5183 89 -58.9072 90 -56.7980
91 -56.5054 92 -59.7147 93 -55.3116 94 -55.4973 95 -55.2248
96 -56.1356 97 -57.3068 98 -57.1676 99 -55.9340 100 -55.5326
101 -57.0617 102 -58.6254 103 -56.2490 104 -54.7803 105 -59.1925
106 -56.4650 107 -55.3499 108 -56.5847 109 -54.8262 110 -56.0208
111 -56.8942 112 -56.2446 113 -55.5435 114 -57.2494 115 -54.9482
116 -55.2235 117 -55.6648 118 -55.2496 119 -57.8226 120 -57.4419
121 -56.4377 122 -55.1193 123 -55.1574 124 -56.6068 125 -55.3818
126 -55.2975 127 -56.1882 128 -54.4540 129 -54.6301 130 -54.6017
131 -54.5719 132 -54.5952 133 -70.6997 134 -73.9210 135 -71.0190
136 -70.8758 137 -70.7657 138 -70.6659 139 -71.7343 140 -71.5537
141 -74.1890 142 -70.8481 143 -71.1478 144 -71.2139 145 -77.6452
146 -76.5480 147 -75.4586 148 -80.3662 149 -76.1051 150 -77.5346
151 -75.3776 152 -78.9384 153 -77.0841 154 -75.2011 155 -78.5451
156 -75.9837 157 -75.3883 158 -75.5107 159 -75.3676 160 -78.0170
161 -80.0284 162 -75.4978 163 -75.4768 164 -79.4101 165 -79.3368
166 -77.6384 167 -79.6942 168 -75.5993 169 -75.4078 170 -78.1128
171 -77.2838 172 -75.3430 173 -76.1380 174 -75.6599 175 -38.4165
176 -38.8716 177 -39.5426 178 -39.7032 179 -39.3371 180 -41.6044
181 -38.1517 182 -37.7985 183 -38.6550 184 -38.3547 185 -38.2532
186 -38.0729 187 -37.3381 188 -38.3011 189 -38.5873 190 -39.3226
191 -37.9773 192 -37.4010 193 -37.4400 194 -37.8515 195 -37.7492
196 -38.3574 197 -38.1365 198 -38.6405 199 -43.3567 200 -39.1371
201 -39.2804 202 -42.9090 203 -38.4599 204 -41.7668 205 -38.2611
206 -39.1825 207 -37.8959 208 -38.5336 209 -38.3169 210 -40.8829
211 -39.7347 212 -42.4745 213 -41.7818 214 -41.9183 215 -38.4045
216 -38.8345 217 -38.0655 218 -40.5158 219 -40.2968 220 -38.0807
221 -40.5236 222 -38.3711 223 -37.9003 224 -39.2230 225 -38.5579
226 -38.2178 227 -37.9494 228 -38.3603 229 -38.6263 230 -40.2037
231 -37.5383 232 -37.8562 233 -37.7866 234 -37.7540 235 -40.1180
236 -38.1026
E-fermi : 0.2776 XC(G=0): -6.6537 alpha+bet : -5.7380
Fermi energy: 0.2776251739
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.2497 2.00000
2 -28.4790 2.00000
3 -28.4736 2.00000
4 -27.1842 2.00000
5 -26.9869 2.00000
6 -25.3394 2.00000
7 -25.2326 2.00000
8 -23.5267 2.00000
9 -23.4987 2.00000
10 -23.4301 2.00000
11 -23.3440 2.00000
12 -22.8481 2.00000
13 -22.7556 2.00000
14 -22.5039 2.00000
15 -21.9014 2.00000
16 -21.6361 2.00000
17 -21.5674 2.00000
18 -21.2268 2.00000
19 -21.0273 2.00000
20 -20.9890 2.00000
21 -20.8859 2.00000
22 -20.8578 2.00000
23 -20.7621 2.00000
24 -20.7089 2.00000
25 -20.6727 2.00000
26 -20.5229 2.00000
27 -20.4207 2.00000
28 -20.2958 2.00000
29 -20.2729 2.00000
30 -20.1528 2.00000
31 -20.1386 2.00000
32 -20.0975 2.00000
33 -20.0005 2.00000
34 -19.9243 2.00000
35 -19.9134 2.00000
36 -19.9006 2.00000
37 -19.8565 2.00000
38 -19.6608 2.00000
39 -19.3190 2.00000
40 -19.2306 2.00000
41 -19.1707 2.00000
42 -19.1275 2.00000
43 -19.0310 2.00000
44 -18.8645 2.00000
45 -18.8227 2.00000
46 -18.7505 2.00000
47 -18.7356 2.00000
48 -18.5467 2.00000
49 -18.5124 2.00000
50 -18.4924 2.00000
51 -18.4615 2.00000
52 -18.4176 2.00000
53 -18.1370 2.00000
54 -18.1101 2.00000
55 -17.9604 2.00000
56 -17.8310 2.00000
57 -17.7516 2.00000
58 -17.6589 2.00000
59 -17.5845 2.00000
60 -17.4095 2.00000
61 -17.2712 2.00000
62 -17.2378 2.00000
63 -17.0892 2.00000
64 -17.0777 2.00000
65 -16.9726 2.00000
66 -16.9180 2.00000
67 -16.8410 2.00000
68 -16.7512 2.00000
69 -16.7005 2.00000
70 -16.5659 2.00000
71 -16.4919 2.00000
72 -16.3136 2.00000
73 -16.2840 2.00000
74 -16.2190 2.00000
75 -16.1657 2.00000
76 -15.9914 2.00000
77 -15.7466 2.00000
78 -15.7042 2.00000
79 -15.6395 2.00000
80 -15.5013 2.00000
81 -15.4589 2.00000
82 -15.4001 2.00000
83 -15.3206 2.00000
84 -15.1868 2.00000
85 -15.1458 2.00000
86 -15.0899 2.00000
87 -15.0494 2.00000
88 -14.9595 2.00000
89 -14.8828 2.00000
90 -14.8610 2.00000
91 -14.8407 2.00000
92 -14.7416 2.00000
93 -14.6709 2.00000
94 -14.5724 2.00000
95 -14.5417 2.00000
96 -14.4942 2.00000
97 -14.4359 2.00000
98 -14.3497 2.00000
99 -14.3210 2.00000
100 -14.2455 2.00000
101 -14.2129 2.00000
102 -14.0748 2.00000
103 -14.0455 2.00000
104 -13.9723 2.00000
105 -13.8442 2.00000
106 -13.7878 2.00000
107 -13.7284 2.00000
108 -13.5100 2.00000
109 -13.4907 2.00000
110 -13.3920 2.00000
111 -13.3375 2.00000
112 -13.2290 2.00000
113 -13.0314 2.00000
114 -13.0261 2.00000
115 -12.9218 2.00000
116 -12.8556 2.00000
117 -12.6901 2.00000
118 -12.6309 2.00000
119 -12.5447 2.00000
120 -12.4063 2.00000
121 -12.3537 2.00000
122 -12.2636 2.00000
123 -12.2432 2.00000
124 -12.1594 2.00000
125 -12.0781 2.00000
126 -12.0564 2.00000
127 -11.9859 2.00000
128 -11.9113 2.00000
129 -11.8669 2.00000
130 -11.7734 2.00000
131 -11.7447 2.00000
132 -11.6655 2.00000
133 -11.6109 2.00000
134 -11.5636 2.00000
135 -11.5313 2.00000
136 -11.4584 2.00000
137 -11.4348 2.00000
138 -11.3853 2.00000
139 -11.2447 2.00000
140 -11.2312 2.00000
141 -11.1927 2.00000
142 -11.1489 2.00000
143 -11.0905 2.00000
144 -11.0247 2.00000
145 -10.9794 2.00000
146 -10.9426 2.00000
147 -10.8866 2.00000
148 -10.8477 2.00000
149 -10.8187 2.00000
150 -10.7129 2.00000
151 -10.6781 2.00000
152 -10.6230 2.00000
153 -10.5669 2.00000
154 -10.5187 2.00000
155 -10.4795 2.00000
156 -10.4737 2.00000
157 -10.4486 2.00000
158 -10.3386 2.00000
159 -10.3267 2.00000
160 -10.2993 2.00000
161 -10.2372 2.00000
162 -10.2026 2.00000
163 -10.1323 2.00000
164 -10.0940 2.00000
165 -10.0412 2.00000
166 -10.0101 2.00000
167 -9.9531 2.00000
168 -9.9036 2.00000
169 -9.8713 2.00000
170 -9.7384 2.00000
171 -9.7075 2.00000
172 -9.5860 2.00000
173 -9.5525 2.00000
174 -9.5418 2.00000
175 -9.5136 2.00000
176 -9.4778 2.00000
177 -9.4366 2.00000
178 -9.3696 2.00000
179 -9.3344 2.00000
180 -9.2463 2.00000
181 -9.2228 2.00000
182 -9.1488 2.00000
183 -9.0956 2.00000
184 -9.0937 2.00000
185 -8.9716 2.00000
186 -8.9467 2.00000
187 -8.8708 2.00000
188 -8.8225 2.00000
189 -8.8072 2.00000
190 -8.7767 2.00000
191 -8.7311 2.00000
192 -8.6939 2.00000
193 -8.6077 2.00000
194 -8.5712 2.00000
195 -8.5251 2.00000
196 -8.4886 2.00000
197 -8.4050 2.00000
198 -8.3510 2.00000
199 -8.3239 2.00000
200 -8.2445 2.00000
201 -8.2072 2.00000
202 -8.1645 2.00000
203 -8.1377 2.00000
204 -8.0856 2.00000
205 -8.0824 2.00000
206 -8.0642 2.00000
207 -8.0211 2.00000
208 -7.9595 2.00000
209 -7.9468 2.00000
210 -7.9055 2.00000
211 -7.8591 2.00000
212 -7.8307 2.00000
213 -7.7991 2.00000
214 -7.7699 2.00000
215 -7.7234 2.00000
216 -7.6876 2.00000
217 -7.6161 2.00000
218 -7.5857 2.00000
219 -7.5627 2.00000
220 -7.5121 2.00000
221 -7.4675 2.00000
222 -7.4513 2.00000
223 -7.4285 2.00000
224 -7.4046 2.00000
225 -7.3606 2.00000
226 -7.3479 2.00000
227 -7.3110 2.00000
228 -7.2924 2.00000
229 -7.2428 2.00000
230 -7.1794 2.00000
231 -7.1532 2.00000
232 -7.1026 2.00000
233 -7.0843 2.00000
234 -7.0777 2.00000
235 -7.0444 2.00000
236 -7.0170 2.00000
237 -6.9957 2.00000
238 -6.9888 2.00000
239 -6.9591 2.00000
240 -6.9127 2.00000
241 -6.9010 2.00000
242 -6.8917 2.00000
243 -6.8368 2.00000
244 -6.8213 2.00000
245 -6.7702 2.00000
246 -6.7488 2.00000
247 -6.7358 2.00000
248 -6.7119 2.00000
249 -6.6439 2.00000
250 -6.6310 2.00000
251 -6.6152 2.00000
252 -6.5925 2.00000
253 -6.5620 2.00000
254 -6.5217 2.00000
255 -6.5005 2.00000
256 -6.4725 2.00000
257 -6.4401 2.00000
258 -6.4264 2.00000
259 -6.3851 2.00000
260 -6.3430 2.00000
261 -6.3335 2.00000
262 -6.2827 2.00000
263 -6.2796 2.00000
264 -6.2630 2.00000
265 -6.2408 2.00000
266 -6.2313 2.00000
267 -6.2016 2.00000
268 -6.1562 2.00000
269 -6.0974 2.00000
270 -6.0684 2.00000
271 -6.0401 2.00000
272 -6.0086 2.00000
273 -6.0069 2.00000
274 -5.9838 2.00000
275 -5.9419 2.00000
276 -5.9045 2.00000
277 -5.8834 2.00000
278 -5.8683 2.00000
279 -5.8208 2.00000
280 -5.8173 2.00000
281 -5.7622 2.00000
282 -5.7307 2.00000
283 -5.7285 2.00000
284 -5.7057 2.00000
285 -5.6730 2.00000
286 -5.6330 2.00000
287 -5.6105 2.00000
288 -5.5721 2.00000
289 -5.5595 2.00000
290 -5.5211 2.00000
291 -5.4993 2.00000
292 -5.4956 2.00000
293 -5.4533 2.00000
294 -5.4450 2.00000
295 -5.4209 2.00000
296 -5.3807 2.00000
297 -5.3427 2.00000
298 -5.3226 2.00000
299 -5.2572 2.00000
300 -5.2333 2.00000
301 -5.2277 2.00000
302 -5.1919 2.00000
303 -5.1843 2.00000
304 -5.1701 2.00000
305 -5.1036 2.00000
306 -5.0864 2.00000
307 -5.0449 2.00000
308 -5.0342 2.00000
309 -5.0101 2.00000
310 -4.9747 2.00000
311 -4.9682 2.00000
312 -4.9286 2.00000
313 -4.8706 2.00000
314 -4.8517 2.00000
315 -4.8473 2.00000
316 -4.8179 2.00000
317 -4.7934 2.00000
318 -4.7872 2.00000
319 -4.6995 2.00000
320 -4.6556 2.00000
321 -4.5943 2.00000
322 -4.5663 2.00000
323 -4.5482 2.00000
324 -4.4589 2.00000
325 -4.4453 2.00000
326 -4.3960 2.00000
327 -4.3513 2.00000
328 -4.3071 2.00000
329 -4.2795 2.00000
330 -4.2154 2.00000
331 -4.1732 2.00000
332 -4.1564 2.00000
333 -4.0811 2.00000
334 -4.0533 2.00000
335 -3.9865 2.00000
336 -3.9237 2.00000
337 -3.8257 2.00000
338 -3.7767 2.00000
339 -3.7717 2.00000
340 -3.6994 2.00000
341 -3.6347 2.00000
342 -3.6110 2.00000
343 -3.5730 2.00000
344 -3.5391 2.00000
345 -3.4895 2.00000
346 -3.4414 2.00000
347 -3.4175 2.00000
348 -3.3603 2.00000
349 -3.2984 2.00000
350 -3.2674 2.00000
351 -3.2122 2.00000
352 -3.1685 2.00000
353 -3.1191 2.00000
354 -3.0334 2.00000
355 -3.0050 2.00000
356 -2.9085 2.00000
357 -2.8540 2.00000
358 -2.8174 2.00000
359 -2.7363 2.00000
360 -2.7104 2.00000
361 -2.6323 2.00000
362 -2.5862 2.00000
363 -2.5653 2.00000
364 -2.5299 2.00000
365 -2.5217 2.00000
366 -2.4366 2.00000
367 -2.4017 2.00000
368 -2.3891 2.00000
369 -2.3591 2.00000
370 -2.3330 2.00000
371 -2.2352 2.00000
372 -2.2041 2.00000
373 -2.1921 2.00000
374 -2.1708 2.00000
375 -2.1457 2.00000
376 -2.1336 2.00000
377 -2.0838 2.00000
378 -2.0169 2.00000
379 -1.9945 2.00000
380 -1.9658 2.00000
381 -1.9554 2.00000
382 -1.8852 2.00000
383 -1.8734 2.00000
384 -1.8426 2.00000
385 -1.8240 2.00000
386 -1.7388 2.00000
387 -1.7248 2.00000
388 -1.7191 2.00000
389 -1.6778 2.00000
390 -1.6481 2.00000
391 -1.6280 2.00000
392 -1.5842 2.00000
393 -1.5674 2.00000
394 -1.5540 2.00000
395 -1.5193 2.00000
396 -1.4504 2.00000
397 -1.3705 2.00000
398 -1.3640 2.00000
399 -1.3137 2.00000
400 -1.2882 2.00000
401 -1.1488 2.00000
402 -1.0453 2.00000
403 -1.0050 2.00000
404 -0.7240 2.00000
405 -0.6591 2.00000
406 -0.6133 2.00000
407 -0.5793 2.00000
408 -0.4864 2.00000
409 -0.4584 2.00000
410 -0.2319 2.00187
411 -0.1923 2.00442
412 -0.1811 2.00554
413 -0.1456 2.01079
414 0.1636 1.81253
415 0.2349 1.35234
416 0.3084 0.74307
417 0.4035 0.13439
418 0.4128 0.09767
419 0.4968 -0.06484
420 0.5528 -0.06522
421 0.6583 -0.02158
422 0.7205 -0.00753
423 0.7620 -0.00326
424 0.8958 -0.00011
425 0.9152 -0.00006
426 1.0121 -0.00000
427 1.0517 -0.00000
428 1.1641 -0.00000
429 1.2597 -0.00000
430 1.2629 -0.00000
431 1.4143 -0.00000
432 1.5339 -0.00000
433 1.5884 -0.00000
434 1.6571 -0.00000
435 1.7756 -0.00000
436 1.8336 -0.00000
437 1.8896 -0.00000
438 1.9641 -0.00000
439 2.0266 -0.00000
440 2.1038 -0.00000
441 2.1578 -0.00000
442 2.2008 -0.00000
443 2.3782 -0.00000
444 2.4537 -0.00000
445 2.5401 -0.00000
446 2.5929 -0.00000
447 2.7204 -0.00000
448 2.7777 -0.00000
449 2.8217 -0.00000
450 2.8538 -0.00000
451 2.9079 -0.00000
452 2.9871 -0.00000
453 3.0016 -0.00000
454 3.0381 -0.00000
455 3.0688 -0.00000
456 3.0869 -0.00000
457 3.1303 -0.00000
458 3.2368 -0.00000
459 3.2990 -0.00000
460 3.3547 -0.00000
461 3.4054 -0.00000
462 3.4351 -0.00000
463 3.4910 -0.00000
464 3.5194 -0.00000
465 3.5439 -0.00000
466 3.6367 -0.00000
467 3.6991 -0.00000
468 3.7341 -0.00000
469 3.7648 -0.00000
470 3.8190 -0.00000
471 3.8702 -0.00000
472 3.9201 -0.00000
473 3.9424 -0.00000
474 3.9564 -0.00000
475 4.0090 -0.00000
476 4.0783 -0.00000
477 4.1172 -0.00000
478 4.1350 -0.00000
479 4.2028 -0.00000
480 4.2076 -0.00000
481 4.2494 -0.00000
482 4.3120 -0.00000
483 4.3209 -0.00000
484 4.3737 -0.00000
485 4.3856 -0.00000
486 4.4196 -0.00000
487 4.4713 -0.00000
488 4.4932 -0.00000
489 4.5465 -0.00000
490 4.5903 -0.00000
491 4.6463 -0.00000
492 4.6550 -0.00000
493 4.6920 -0.00000
494 4.7241 -0.00000
495 4.7290 -0.00000
496 4.7555 -0.00000
497 4.8026 -0.00000
498 4.8095 -0.00000
499 4.8539 -0.00000
500 4.9054 -0.00000
501 4.9609 -0.00000
502 4.9994 -0.00000
503 5.0093 -0.00000
504 5.0243 -0.00000
505 5.0431 -0.00000
506 5.0987 -0.00000
507 5.1303 -0.00000
508 5.1940 -0.00000
509 5.2088 -0.00000
510 5.2191 -0.00000
511 5.2567 -0.00000
512 5.3056 -0.00000
513 5.3278 -0.00000
514 5.3809 -0.00000
515 5.3991 -0.00000
516 5.4211 -0.00000
517 5.4429 -0.00000
518 5.4722 -0.00000
519 5.4890 -0.00000
520 5.5378 -0.00000
521 5.5936 -0.00000
522 5.6152 0.00000
523 5.6519 0.00000
524 5.6936 0.00000
525 5.7332 0.00000
526 5.7531 0.00000
527 5.8073 0.00000
528 5.8231 0.00000
529 5.8363 0.00000
530 5.9086 0.00000
531 5.9161 0.00000
532 5.9317 0.00000
533 5.9562 0.00000
534 6.0084 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
10.156 13.505 -0.004 0.002 -0.001 0.012 -0.005 0.002
13.505 17.957 -0.005 0.002 -0.001 0.015 -0.006 0.002
-0.004 -0.005 -4.323 -0.002 0.004 8.475 0.005 -0.007
0.002 0.002 -0.002 -4.319 0.003 0.005 8.469 -0.006
-0.001 -0.001 0.004 0.003 -4.325 -0.007 -0.006 8.479
0.012 0.015 8.475 0.005 -0.007 -18.751 -0.012 0.011
-0.005 -0.006 0.005 8.469 -0.006 -0.012 -18.740 0.013
0.002 0.002 -0.007 -0.006 8.479 0.011 0.013 -18.756
total augmentation occupancy for first ion, spin component: 1
6.467 -2.805 -0.102 -0.023 0.112 -0.033 0.003 0.042
-2.805 1.381 0.132 -0.027 -0.064 0.026 -0.005 -0.030
-0.102 0.132 1.326 -0.188 -0.179 0.106 -0.025 -0.037
-0.023 -0.027 -0.188 1.313 -0.029 -0.025 0.099 -0.022
0.112 -0.064 -0.179 -0.029 1.455 -0.037 -0.021 0.132
-0.033 0.026 0.106 -0.025 -0.037 0.010 -0.003 -0.006
0.003 -0.005 -0.025 0.099 -0.021 -0.003 0.009 -0.003
0.042 -0.030 -0.037 -0.022 0.132 -0.006 -0.003 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 996.68823 996.68823 996.68823
Ewald 11401.66175 -5710.99598 16230.36949 495.99714 -6752.90730 11043.12264
Hartree 20727.33314 8488.91990 26578.60607 305.42963 -4720.85861 9790.53388
E(xc) -3317.06242 -3339.00872 -3326.11623 0.50517 -8.85677 1.91297
Local -42255.84514-13380.13661-53180.04420 -722.89094 11313.85863-20876.60192
n-local -1463.78587 -1456.21975 -1443.58783 4.56617 3.32687 9.35268
augment 156.83223 160.15370 163.65600 -3.22121 -1.63766 4.79990
Kinetic 13774.84482 14382.93645 14101.27479 -80.80571 275.07347 -11.72904
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 20.6667409 142.3372263 120.8463207 -0.4197472 107.9986423 -38.6088817
in kB 10.4217630 71.7773960 60.9400256 -0.2116689 54.4612363 -19.4695728
external PRESSURE = 47.7130615 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3177.18
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.103E+03 0.641E+02 -.216E+03 -.102E+03 -.604E+02 0.215E+03 0.560E-01 -.486E+01 0.269E+01 0.387E-03 0.703E-04 0.546E-04
0.106E+03 0.434E+02 -.154E+03 -.106E+03 -.441E+02 0.154E+03 0.787E-01 -.374E+00 0.201E+01 0.517E-03 -.134E-03 -.138E-03
0.209E+03 0.273E+02 -.117E+03 -.210E+03 -.270E+02 0.118E+03 0.704E-01 -.107E+01 0.973E+00 0.802E-03 -.278E-03 -.923E-04
0.118E+03 0.671E+02 -.103E+03 -.121E+03 -.641E+02 0.102E+03 -.280E+00 -.275E+01 0.348E+01 0.107E-02 -.159E-03 -.141E-03
0.279E+03 -.185E+02 -.933E+02 -.283E+03 0.193E+02 0.951E+02 0.311E+01 -.971E+00 -.158E+01 0.102E-02 -.228E-03 -.218E-03
0.257E+03 -.143E+02 -.122E+03 -.259E+03 0.147E+02 0.123E+03 0.111E+01 0.223E+01 -.269E+01 0.111E-02 -.152E-03 -.706E-03
0.131E+03 0.670E+02 -.114E+03 -.132E+03 -.688E+02 0.117E+03 0.136E+01 0.334E+01 -.456E+01 0.716E-03 0.340E-03 -.924E-03
0.263E+02 0.277E+02 -.919E+02 -.206E+02 -.276E+02 0.928E+02 -.470E+01 0.306E+01 -.153E+00 0.399E-03 0.818E-04 -.353E-03
0.175E+03 0.138E+03 -.168E+03 -.182E+03 -.146E+03 0.178E+03 0.507E+01 0.435E+01 -.628E+01 0.397E-03 0.381E-03 -.591E-03
0.251E+03 -.573E+02 -.173E+03 -.257E+03 0.561E+02 0.179E+03 0.866E+00 0.464E+01 -.190E+01 0.167E-02 -.567E-03 -.962E-03
0.213E+03 -.279E+03 -.255E+03 -.218E+03 0.292E+03 0.260E+03 -.107E+01 -.104E+02 0.206E+01 0.316E-03 -.113E-02 0.889E-03
0.328E+03 -.206E+03 -.177E+03 -.335E+03 0.211E+03 0.180E+03 0.461E+01 -.144E+01 0.153E+01 0.343E-03 -.422E-03 0.462E-03
0.188E+03 -.256E+03 -.805E+02 -.192E+03 0.263E+03 0.808E+02 0.480E+01 -.541E+01 0.117E+01 -.387E-04 0.146E-03 0.447E-03
-.151E+02 -.354E+03 -.454E+02 0.122E+02 0.358E+03 0.489E+02 0.914E+00 0.250E+01 -.383E+01 -.236E-03 0.429E-03 0.401E-03
-.146E+03 -.387E+03 -.131E+03 0.150E+03 0.394E+03 0.135E+03 -.251E+01 -.291E+01 -.428E+00 -.853E-04 -.960E-04 0.857E-03
-.198E+02 -.347E+03 -.239E+03 0.231E+02 0.359E+03 0.246E+03 0.646E-01 -.486E+01 -.289E+01 0.654E-04 -.816E-03 0.108E-02
-.116E+03 -.265E+03 0.755E+02 0.113E+03 0.267E+03 -.795E+02 0.500E+01 -.159E+01 0.440E+01 0.264E-03 0.640E-03 0.650E-03
-.197E+03 -.200E+03 0.139E+03 0.198E+03 0.200E+03 -.140E+03 -.150E+01 0.123E+00 0.190E+01 0.497E-03 0.802E-03 0.293E-03
-.154E+03 -.189E+03 0.173E+03 0.155E+03 0.189E+03 -.176E+03 -.764E+00 0.107E+00 0.302E+01 0.503E-03 0.715E-03 0.402E-03
-.950E+02 -.225E+03 0.737E+02 0.985E+02 0.224E+03 -.705E+02 -.522E+01 0.188E+01 -.431E+01 0.370E-03 0.494E-03 0.615E-03
-.120E+02 -.223E+03 -.229E+02 0.915E+01 0.224E+03 0.240E+02 0.409E+01 -.148E+00 -.276E+01 0.329E-04 0.457E-03 0.846E-03
-.768E+01 -.237E+03 -.452E+02 0.610E+01 0.239E+03 0.485E+02 0.141E+01 -.292E+00 -.418E+01 0.102E-04 0.520E-03 0.742E-03
-.738E+02 -.135E+03 0.923E+02 0.729E+02 0.137E+03 -.973E+02 0.373E+01 -.132E+01 0.270E+01 -.182E-04 0.484E-03 0.137E-03
-.134E+03 -.169E+03 0.110E+03 0.136E+03 0.170E+03 -.112E+03 0.139E+01 -.852E+00 0.105E+01 -.683E-03 0.339E-03 -.535E-03
-.599E+02 -.224E+03 0.163E+02 0.597E+02 0.224E+03 -.154E+02 0.236E+01 -.122E+01 0.261E+01 -.105E-02 0.324E-03 -.421E-03
-.839E+02 -.251E+03 0.666E+02 0.829E+02 0.254E+03 -.767E+02 0.329E+01 -.162E+01 0.661E+01 -.220E-03 0.209E-03 0.536E-03
0.299E+02 -.242E+03 -.747E+02 -.338E+02 0.242E+03 0.788E+02 0.252E+01 0.108E+01 -.376E+01 -.792E-03 0.262E-03 -.156E-03
-.200E+02 -.195E+03 -.650E+02 0.189E+02 0.195E+03 0.657E+02 -.165E+01 0.647E+00 -.171E+01 -.897E-03 0.359E-04 -.378E-03
-.155E+03 -.178E+03 0.435E+02 0.155E+03 0.178E+03 -.451E+02 -.157E+01 0.876E+00 -.165E+01 -.903E-03 -.125E-03 -.566E-03
-.174E+03 -.153E+03 0.143E+03 0.176E+03 0.154E+03 -.145E+03 -.183E+01 -.103E+01 0.258E+01 -.550E-03 0.631E-04 -.392E-03
-.176E+03 -.152E+03 -.650E+02 0.181E+03 0.150E+03 0.693E+02 -.345E+01 0.231E+01 -.311E+01 -.824E-03 -.433E-03 -.256E-03
0.128E+01 -.165E+03 -.130E+03 -.778E-02 0.163E+03 0.135E+03 -.434E+01 0.170E+01 -.220E+01 -.515E-03 0.170E-03 -.237E-03
-.468E+02 -.943E+02 -.167E+03 0.428E+02 0.969E+02 0.167E+03 0.616E+01 -.237E+01 0.152E+01 -.987E-04 -.867E-06 0.699E-04
0.757E+02 0.373E+02 -.272E+03 -.761E+02 -.403E+02 0.276E+03 0.724E+00 0.279E+01 -.274E+01 0.140E-03 0.419E-03 0.170E-03
0.920E+02 0.131E+03 -.217E+03 -.935E+02 -.136E+03 0.215E+03 0.192E+01 0.317E+01 -.493E+00 0.273E-03 0.427E-03 0.207E-03
0.208E+01 0.234E+02 -.936E+02 0.400E+01 -.262E+02 0.939E+02 -.495E+01 0.371E+01 -.271E+01 0.129E-04 0.332E-03 0.480E-04
-.680E+02 -.992E+02 -.323E+02 0.667E+02 0.103E+03 0.324E+02 -.223E+00 -.767E+00 0.456E+01 -.144E-03 0.160E-03 0.796E-05
-.162E+03 -.141E+03 -.694E+02 0.164E+03 0.147E+03 0.719E+02 -.213E+01 -.200E+01 0.139E+01 -.254E-03 -.703E-04 0.748E-04
0.179E+03 0.957E+02 -.162E+02 -.183E+03 -.985E+02 0.130E+02 0.465E+01 0.309E+01 0.371E+01 0.353E-03 0.377E-03 -.129E-03
0.242E+03 -.238E+02 0.212E+01 -.243E+03 0.255E+02 -.242E+01 0.128E+01 -.183E+01 0.622E+00 0.550E-03 0.148E-03 -.258E-03
0.229E+03 -.599E+02 0.301E+02 -.232E+03 0.621E+02 -.310E+02 0.219E+01 -.212E+01 0.838E+00 0.599E-03 0.372E-04 -.362E-03
0.111E+03 0.142E+02 0.769E+01 -.108E+03 -.121E+02 -.490E+01 -.461E+01 -.341E+01 -.406E+01 0.355E-03 0.220E-03 -.482E-03
0.726E+02 0.146E+03 -.756E+01 -.723E+02 -.149E+03 0.739E+01 -.688E+00 0.321E+01 0.320E+00 0.377E-03 0.381E-03 -.471E-03
0.109E+03 0.177E+03 -.499E+02 -.108E+03 -.180E+03 0.520E+02 -.209E+01 0.259E+01 -.934E+00 0.223E-03 0.372E-03 -.339E-03
0.524E+02 -.793E+02 -.614E+02 -.536E+02 0.770E+02 0.593E+02 0.347E+01 0.120E+01 0.357E+01 0.159E-03 0.567E-03 -.407E-03
0.157E+02 -.767E+02 -.104E+03 -.164E+02 0.764E+02 0.104E+03 0.168E+01 0.488E+00 0.139E+01 0.118E-03 0.531E-03 -.273E-04
0.737E+02 -.180E+03 -.431E+02 -.745E+02 0.182E+03 0.432E+02 0.163E+01 0.499E+00 0.157E+01 0.159E-03 0.332E-03 -.123E-03
0.540E+02 -.951E+02 0.213E+02 -.588E+02 0.959E+02 -.239E+02 0.273E+01 0.253E+01 0.318E+01 0.202E-03 0.964E-04 -.433E-03
0.131E+03 -.254E+03 -.536E+02 -.133E+03 0.255E+03 0.541E+02 0.237E+01 -.272E+01 -.101E+01 0.154E-03 0.434E-03 0.726E-04
0.151E+03 -.223E+03 -.150E+03 -.154E+03 0.226E+03 0.152E+03 -.176E+01 -.165E+01 -.246E+00 -.248E-04 0.627E-03 0.402E-03
0.571E+02 -.206E+02 -.245E+03 -.612E+02 0.154E+02 0.255E+03 0.222E+01 0.248E+01 -.810E+01 -.668E-05 0.367E-03 0.642E-03
-.105E+01 0.174E+02 -.173E+03 0.308E+01 -.202E+02 0.176E+03 -.225E+01 0.186E+01 0.159E+00 0.151E-03 0.398E-03 0.432E-03
0.693E+02 0.990E+01 -.147E+03 -.705E+02 -.177E+02 0.151E+03 0.583E+00 0.352E+01 -.480E+01 -.206E-03 -.802E-06 0.480E-03
0.128E+03 -.196E+03 -.147E+03 -.129E+03 0.199E+03 0.151E+03 -.265E+01 -.153E+01 -.353E+01 -.177E-03 0.556E-03 0.161E-03
0.823E+02 -.169E+03 -.110E+03 -.841E+02 0.167E+03 0.107E+03 0.306E+01 0.155E+01 0.514E+01 -.307E-03 0.419E-03 -.256E-03
0.231E+03 -.196E+03 -.182E+03 -.233E+03 0.197E+03 0.184E+03 0.166E+01 -.183E+01 -.245E+01 -.299E-03 0.477E-03 -.310E-03
0.298E+03 -.150E+03 -.156E+03 -.301E+03 0.152E+03 0.158E+03 0.277E+01 -.138E+01 -.828E+00 -.112E-03 0.153E-03 -.706E-03
0.191E+03 -.127E+03 -.184E+03 -.193E+03 0.130E+03 0.195E+03 -.282E+01 -.168E+01 -.792E+01 -.372E-03 -.968E-04 -.125E-02
-.943E+02 -.221E+03 -.203E+01 0.957E+02 0.228E+03 0.498E+01 -.240E+01 -.181E+01 0.316E+01 -.608E-03 0.238E-03 -.122E-02
-.118E+03 -.220E+03 0.398E+01 0.121E+03 0.227E+03 -.227E+01 -.407E+01 -.942E+00 0.898E+00 -.361E-03 0.436E-03 -.740E-03
0.107E+03 0.261E+02 0.115E+03 -.112E+03 -.306E+02 -.125E+03 0.233E+00 0.328E+01 0.813E+01 -.197E-03 0.237E-03 0.883E-04
0.158E+03 -.879E+02 -.912E+02 -.161E+03 0.896E+02 0.948E+02 0.286E+01 0.814E+00 0.582E-01 -.374E-03 0.102E-03 -.118E-03
-.144E+02 -.217E+03 -.586E+02 0.114E+02 0.225E+03 0.601E+02 0.521E+01 -.495E+01 0.132E+01 -.773E-03 -.666E-05 0.155E-03
-.232E+03 -.170E+03 0.495E+02 0.235E+03 0.177E+03 -.443E+02 -.447E+00 -.312E+01 -.702E+01 -.680E-03 0.494E-04 0.381E-03
-.300E+03 -.100E+03 0.159E+03 0.303E+03 0.103E+03 -.160E+03 -.301E+01 -.262E+01 0.109E+01 -.834E-03 0.125E-03 0.488E-03
-.231E+03 -.245E+02 0.259E+03 0.236E+03 0.199E+02 -.267E+03 -.471E+01 0.203E+01 0.427E+00 -.598E-03 0.262E-03 0.488E-03
-.284E+03 0.178E+02 0.198E+03 0.297E+03 -.155E+02 -.219E+03 -.380E+01 -.363E+00 0.103E+02 -.472E-03 -.262E-03 0.512E-03
-.177E+03 0.534E+02 0.940E+02 0.178E+03 -.530E+02 -.953E+02 -.115E+01 -.658E+00 0.484E+01 -.153E-03 -.333E-03 0.235E-03
-.167E+03 -.542E+02 -.555E+01 0.169E+03 0.558E+02 0.540E+01 -.122E+01 -.177E+00 0.234E+01 -.257E-04 -.158E-03 0.231E-03
-.174E+03 -.842E+02 0.345E+02 0.177E+03 0.876E+02 -.375E+02 0.722E+00 0.656E+00 0.380E+01 -.243E-03 -.248E-03 0.206E-03
-.113E+03 -.540E+02 -.860E+02 0.116E+03 0.562E+02 0.860E+02 -.295E+01 -.208E+01 0.350E+00 -.534E-04 -.631E-04 0.398E-03
-.466E+02 0.590E+02 -.998E+02 0.474E+02 -.583E+02 0.997E+02 0.785E+00 0.166E+00 -.374E+01 -.341E-03 -.148E-03 0.616E-03
-.253E+02 0.172E+03 -.555E+01 0.251E+02 -.173E+03 0.485E+01 0.658E+00 0.341E+00 -.291E+01 -.248E-03 -.468E-03 0.365E-03
-.796E+02 0.211E+03 0.101E+03 0.774E+02 -.217E+03 -.103E+03 0.456E+01 0.409E+01 -.705E+00 -.182E-03 -.608E-03 0.250E-03
0.317E+01 0.215E+03 -.776E+02 -.650E+01 -.217E+03 0.817E+02 0.361E+00 -.109E+01 -.494E+01 -.190E-03 -.498E-03 -.687E-04
0.638E+02 0.134E+03 -.215E+03 -.718E+02 -.135E+03 0.227E+03 0.340E+01 0.180E-01 -.750E+01 -.907E-03 -.167E-03 -.166E-03
-.256E+02 0.345E+03 -.824E+02 0.230E+02 -.348E+03 0.772E+02 0.897E+00 0.189E+01 0.684E+01 -.506E-03 0.281E-03 -.462E-03
0.896E+02 0.281E+03 -.130E+03 -.937E+02 -.282E+03 0.132E+03 0.354E+01 0.676E+00 -.125E+01 -.542E-03 -.703E-04 -.384E-03
0.350E+02 0.278E+03 -.897E+02 -.367E+02 -.280E+03 0.898E+02 0.967E+00 0.841E+00 -.215E+00 -.781E-03 0.191E-05 -.169E-03
-.198E+03 0.251E+03 -.190E+02 0.200E+03 -.250E+03 0.252E+02 -.656E+00 -.132E+01 -.720E+01 -.922E-03 0.238E-03 -.140E-03
-.336E+03 0.253E+03 0.130E+03 0.337E+03 -.253E+03 -.133E+03 -.127E+01 -.221E+01 0.835E+00 -.792E-03 0.711E-03 0.133E-03
-.274E+03 0.373E+03 0.448E+02 0.277E+03 -.377E+03 -.462E+02 -.413E+01 -.762E+00 -.982E+00 -.639E-03 0.756E-03 -.234E-03
-.158E+03 0.211E+03 -.575E+02 0.154E+03 -.217E+03 0.563E+02 0.344E+01 0.330E+00 0.391E+01 -.910E-03 0.238E-04 0.869E-04
0.426E+02 0.140E+03 -.231E+03 -.433E+02 -.149E+03 0.237E+03 0.770E+00 0.473E+01 -.303E+01 -.107E-02 0.251E-03 -.466E-03
0.685E+02 -.120E+03 -.287E+03 -.641E+02 0.129E+03 0.298E+03 -.298E+01 -.902E+01 -.645E+01 -.581E-03 -.270E-03 -.303E-03
0.768E+01 -.888E+02 0.140E+01 -.425E+01 0.880E+02 -.403E+01 -.800E+01 0.373E+01 -.116E+01 -.434E-03 -.701E-03 0.128E-02
-.364E+02 -.222E+03 0.667E+02 0.319E+02 0.236E+03 -.629E+02 -.180E+01 -.122E+02 -.397E+01 -.852E-03 -.309E-03 0.102E-02
-.287E+03 0.104E+03 -.261E+02 0.293E+03 -.113E+03 0.360E+02 -.803E+01 -.992E+00 -.157E+01 -.865E-03 0.287E-05 0.479E-03
0.973E+01 -.332E+02 0.114E+03 -.149E+02 0.307E+02 -.123E+03 0.485E+01 -.173E+01 0.280E+01 -.935E-04 -.514E-03 0.629E-03
0.124E+03 -.225E+01 0.938E+02 -.123E+03 -.287E+00 -.964E+02 0.136E+01 0.114E+01 0.387E+01 -.814E-04 -.283E-03 0.448E-03
0.286E+03 0.158E+03 0.404E+01 -.288E+03 -.162E+03 -.645E+01 0.337E+01 0.774E+00 0.375E+01 0.184E-03 -.539E-03 0.750E-03
0.272E+03 0.154E+03 0.942E+02 -.278E+03 -.160E+03 -.110E+03 0.440E+01 0.218E+01 0.831E+01 0.238E-03 -.867E-03 0.147E-02
0.295E+03 0.216E+03 -.852E+02 -.299E+03 -.219E+03 0.856E+02 0.279E+01 0.210E+01 -.920E+00 0.212E-03 -.304E-03 0.228E-03
0.162E+03 0.184E+03 -.487E+02 -.163E+03 -.185E+03 0.490E+02 -.943E+00 0.309E+00 -.759E+00 0.609E-04 -.241E-03 0.348E-03
0.822E+02 0.409E+02 0.624E+02 -.832E+02 -.406E+02 -.641E+02 -.894E+00 0.796E+00 -.411E+00 -.567E-04 -.244E-03 0.489E-03
0.704E+02 -.106E+03 0.125E+03 -.708E+02 0.111E+03 -.129E+03 -.443E+00 -.488E+01 0.199E+01 -.139E-03 -.146E-03 0.432E-03
-.480E+02 0.829E+02 0.609E+02 0.515E+02 -.815E+02 -.596E+02 -.253E+01 0.343E+00 -.356E+01 0.103E-03 -.256E-03 0.412E-03
0.809E+01 0.214E+03 -.796E+02 -.810E+01 -.216E+03 0.832E+02 -.275E+01 -.286E+00 -.346E+01 0.264E-03 -.300E-03 0.532E-03
-.200E+03 0.193E+03 0.364E+02 0.198E+03 -.194E+03 -.383E+02 0.564E+01 -.125E+01 0.399E+01 0.577E-03 0.178E-03 -.147E-03
-.207E+03 0.396E+03 -.101E+03 0.213E+03 -.402E+03 0.106E+03 0.119E+01 0.151E+01 -.332E+01 0.441E-03 -.485E-03 -.916E-04
-.223E+03 0.430E+03 0.769E+01 0.227E+03 -.446E+03 -.115E+02 0.906E+00 0.115E+02 0.483E+01 -.300E-03 -.427E-03 -.121E-02
-.291E+03 0.178E+03 0.133E+03 0.299E+03 -.182E+03 -.136E+03 -.599E+01 0.633E+01 -.109E+01 -.609E-03 0.441E-04 -.142E-02
-.372E+03 -.125E+02 0.235E+03 0.381E+03 0.107E+02 -.235E+03 -.111E+01 -.274E+01 -.990E+00 -.332E-03 0.106E-03 -.697E-03
-.309E+03 0.101E+01 0.161E+03 0.313E+03 0.139E+00 -.162E+03 -.220E+01 -.250E+01 -.697E+00 0.901E-04 0.164E-04 -.300E-03
-.408E+02 -.220E+03 0.119E+03 0.375E+02 0.232E+03 -.121E+03 0.272E+01 -.407E+01 0.182E+01 -.322E-03 -.105E-03 -.464E-03
-.271E+03 -.186E+03 0.175E+03 0.271E+03 0.195E+03 -.176E+03 -.141E+01 -.375E+00 -.829E+00 -.786E-03 -.730E-05 -.863E-04
-.195E+03 -.126E+03 0.154E+03 0.200E+03 0.127E+03 -.156E+03 -.171E+01 -.249E+01 0.177E+01 -.675E-03 -.601E-04 0.200E-03
0.158E+02 -.618E+02 0.850E+02 -.173E+02 0.585E+02 -.830E+02 -.183E+01 0.546E+01 -.354E+01 0.369E-04 -.333E-04 0.637E-04
0.239E+03 -.121E+03 -.793E+01 -.243E+03 0.122E+03 0.783E+01 0.406E+01 0.460E+00 -.818E+00 0.439E-03 -.175E-03 -.291E-03
0.275E+03 -.209E+03 -.737E+01 -.284E+03 0.212E+03 0.824E+01 0.470E+01 0.254E+01 -.331E+01 0.139E-03 -.146E-03 -.530E-03
-.919E+02 0.227E+02 0.202E+03 0.904E+02 -.219E+02 -.207E+03 0.313E+01 -.331E+01 0.276E+01 0.215E-04 0.675E-04 0.407E-03
-.148E+03 0.509E+02 0.241E+03 0.150E+03 -.547E+02 -.245E+03 0.613E+00 -.327E+00 0.318E+01 -.202E-03 0.171E-03 0.183E-03
0.492E+02 0.137E+03 0.178E+03 -.518E+02 -.140E+03 -.179E+03 0.153E+01 -.185E+01 0.368E+00 -.827E-04 0.220E-03 0.898E-04
0.744E+02 0.763E+02 0.992E+02 -.789E+02 -.748E+02 -.101E+03 0.173E+01 -.337E+01 0.231E+01 0.219E-03 0.121E-03 0.610E-04
0.115E+03 0.154E+03 0.187E+03 -.120E+03 -.156E+03 -.188E+03 0.604E+01 0.155E+01 -.103E+01 -.639E-04 0.323E-03 -.205E-03
0.400E+02 0.134E+03 0.205E+03 -.419E+02 -.135E+03 -.206E+03 -.393E+00 0.219E+01 -.161E+01 -.192E-03 0.230E-03 -.254E-03
-.160E+03 0.949E+02 0.197E+03 0.161E+03 -.956E+02 -.198E+03 -.417E+00 0.196E+01 -.125E+01 -.412E-03 0.707E-04 -.236E-03
-.262E+03 0.312E+01 0.211E+03 0.265E+03 -.829E+00 -.213E+03 -.321E+01 -.147E+01 -.392E+00 -.379E-03 0.572E-04 -.127E-03
-.137E+03 0.248E+03 0.151E+03 0.140E+03 -.250E+03 -.149E+03 -.981E+00 0.396E+01 -.276E+01 -.432E-03 -.334E-03 -.143E-03
0.500E+02 0.187E+03 0.172E+03 -.518E+02 -.192E+03 -.170E+03 -.184E+01 0.379E+01 -.254E+01 0.187E-05 -.250E-04 -.149E-03
0.559E+02 0.290E+03 0.196E+03 -.582E+02 -.288E+03 -.198E+03 0.276E+01 -.505E+01 0.320E+01 -.793E-04 -.664E-03 0.425E-03
0.207E+03 0.334E+03 0.163E+03 -.210E+03 -.337E+03 -.163E+03 0.268E+01 0.247E+01 -.656E+00 -.714E-04 -.636E-03 0.424E-03
0.219E+03 0.304E+03 0.185E+03 -.222E+03 -.305E+03 -.186E+03 0.282E+01 0.617E+00 0.556E-01 -.153E-03 -.679E-03 0.477E-03
0.315E+02 0.165E+03 0.188E+03 -.292E+02 -.171E+03 -.186E+03 -.239E+01 0.553E+01 -.357E+01 -.581E-04 -.494E-03 0.425E-03
-.800E+02 0.366E+02 0.220E+03 0.816E+02 -.350E+02 -.222E+03 -.227E+01 -.158E+01 0.158E+01 0.686E-04 -.472E-03 0.373E-03
-.438E+02 0.198E+03 0.209E+03 0.469E+02 -.199E+03 -.207E+03 -.669E+01 -.640E+00 -.115E+01 -.799E-04 -.603E-03 0.431E-03
0.323E+02 0.369E+02 0.122E+03 -.311E+02 -.392E+02 -.129E+03 -.808E+00 0.189E+01 0.727E+01 0.493E-04 -.351E-03 0.337E-03
0.808E+02 -.870E+02 0.118E+03 -.835E+02 0.901E+02 -.119E+03 0.265E+01 -.261E+01 0.792E+00 -.616E-04 -.262E-03 0.880E-04
0.123E+03 -.101E+03 0.113E+03 -.123E+03 0.101E+03 -.114E+03 0.747E+00 -.597E+00 0.119E+01 0.199E-03 -.522E-03 -.560E-03
0.803E+02 0.191E+02 0.513E+02 -.805E+02 -.193E+02 -.514E+02 0.182E+00 0.373E+00 0.356E+00 0.433E-03 -.651E-03 -.906E-03
0.372E+02 0.167E+03 -.450E+01 -.363E+02 -.168E+03 0.383E+01 -.143E+01 0.172E+01 0.442E+00 0.356E-03 -.851E-03 -.476E-03
0.200E+02 0.170E+03 0.109E+02 -.182E+02 -.172E+03 -.972E+01 -.203E+01 0.227E+01 -.941E+00 0.241E-03 -.757E-03 0.114E-03
0.110E+03 0.175E+03 -.289E+03 -.111E+03 -.175E+03 0.289E+03 0.986E+00 0.170E+01 -.258E+01 0.987E-03 0.869E-04 -.141E-04
0.253E+03 -.230E+03 -.314E+03 -.251E+03 0.244E+03 0.331E+03 0.163E+00 -.452E+01 -.642E+01 0.130E-02 -.132E-02 -.644E-03
-.163E+03 -.240E+03 0.770E+02 0.166E+03 0.239E+03 -.784E+02 -.367E+01 0.119E+01 0.117E+01 0.744E-03 0.360E-03 0.602E-03
-.550E+02 -.202E+03 -.141E+03 0.544E+02 0.204E+03 0.142E+03 0.150E+01 -.154E+01 -.593E-01 -.163E-03 -.206E-03 -.280E-03
0.439E+02 -.940E+02 -.457E+02 -.435E+02 0.953E+02 0.472E+02 -.525E+00 -.233E+01 -.220E+01 0.265E-03 0.380E-03 -.679E-03
0.164E+03 -.119E+03 -.116E+03 -.164E+03 0.120E+03 0.114E+03 -.183E+01 -.256E+01 0.374E+01 -.449E-03 0.445E-03 0.345E-03
-.345E+03 -.219E+03 0.647E+02 0.349E+03 0.227E+03 -.718E+02 0.408E+01 0.222E+01 0.465E+00 -.525E-03 -.853E-04 0.741E-03
0.589E+02 0.306E+03 -.134E+03 -.622E+02 -.306E+03 0.136E+03 -.151E+01 -.349E+00 0.405E+00 -.738E-03 -.364E-03 -.891E-03
0.514E+02 0.697E+02 0.869E+02 -.474E+02 -.813E+02 -.983E+02 -.197E+01 0.446E+01 0.322E+01 -.843E-04 -.110E-02 0.174E-02
-.804E+02 0.256E+03 0.450E+02 0.798E+02 -.256E+03 -.447E+02 0.309E+01 -.299E+01 -.501E-01 0.334E-03 -.259E-03 0.450E-03
-.164E+02 0.885E+02 0.128E+03 0.163E+02 -.894E+02 -.128E+03 0.260E+00 0.706E+00 -.904E+00 0.503E-04 -.584E-04 0.410E-03
0.166E+02 0.295E+03 0.249E+03 -.167E+02 -.295E+03 -.249E+03 0.897E+00 -.864E+00 0.875E+00 -.218E-03 -.483E-03 0.143E-03
-.292E+03 -.500E+03 0.901E+02 0.327E+03 0.514E+03 -.916E+02 -.383E+02 -.154E+02 0.214E+01 -.380E-03 0.918E-03 0.848E-03
-.289E+02 0.126E+03 -.455E+03 0.602E+02 -.136E+03 0.463E+03 -.375E+02 0.173E+02 -.922E+00 0.449E-03 0.331E-03 0.445E-03
0.281E+03 0.890E+02 -.203E+03 -.316E+03 -.813E+02 0.223E+03 0.406E+02 -.912E+01 -.227E+02 0.159E-02 -.538E-04 0.279E-03
0.770E+02 0.469E+03 0.231E+02 -.546E+02 -.511E+03 -.494E+02 -.273E+02 0.338E+02 0.227E+02 -.376E-03 0.873E-03 0.872E-03
0.422E+03 -.192E+03 -.128E+03 -.456E+03 0.214E+03 0.130E+03 0.399E+02 -.255E+02 -.266E+01 0.176E-02 -.847E-03 -.819E-03
0.114E+03 0.583E+02 -.651E+02 -.118E+03 -.316E+02 0.757E+02 0.451E+01 -.359E+02 -.145E+02 0.318E-03 0.568E-03 -.597E-04
-.216E+03 -.106E+03 0.206E+03 0.247E+03 0.110E+03 -.231E+03 -.364E+02 -.409E+01 0.289E+02 0.452E-03 0.135E-02 0.985E-04
-.104E+03 -.404E+03 -.510E+02 0.961E+02 0.420E+03 0.630E+02 0.135E+02 -.120E+02 -.209E+02 -.641E-03 0.169E-03 0.202E-02
-.411E+03 -.343E+03 0.107E+03 0.432E+03 0.371E+03 -.133E+03 -.204E+02 -.259E+02 0.333E+02 -.175E-02 -.145E-02 0.200E-03
0.295E+03 -.189E+03 -.341E+03 -.324E+03 0.179E+03 0.366E+03 0.338E+02 0.116E+02 -.295E+02 -.417E-03 0.106E-02 0.928E-04
0.471E+03 0.146E+03 -.184E+03 -.495E+03 -.175E+03 0.202E+03 0.158E+02 0.230E+02 -.122E+02 0.719E-04 0.169E-03 -.120E-02
-.326E+02 -.469E+02 -.217E+03 0.614E+02 0.226E+02 0.226E+03 -.335E+02 0.286E+02 -.973E+01 0.435E-03 0.687E-03 -.502E-03
0.140E+03 -.299E+03 0.152E+02 -.158E+03 0.333E+03 -.542E+01 0.212E+02 -.399E+02 -.115E+02 0.302E-03 -.564E-03 -.997E-03
-.522E+02 0.696E+02 -.131E+03 0.702E+02 -.100E+03 0.122E+03 -.229E+02 0.391E+02 0.119E+02 -.390E-04 0.727E-05 0.651E-03
0.332E+03 -.407E+03 -.133E+03 -.365E+03 0.431E+03 0.130E+03 0.390E+02 -.275E+02 0.357E+01 -.575E-03 0.152E-02 -.150E-03
-.443E+03 0.419E+03 0.972E+02 0.464E+03 -.448E+03 -.122E+03 -.227E+02 0.311E+02 0.251E+02 -.157E-02 0.708E-04 -.156E-03
-.119E+03 0.415E+03 0.158E+03 0.962E+02 -.466E+03 -.163E+03 0.227E+02 0.461E+02 0.417E+01 -.110E-02 -.197E-03 0.103E-02
-.302E+03 -.242E+03 -.780E+02 0.330E+03 0.269E+03 0.859E+02 -.328E+02 -.317E+02 -.917E+01 -.291E-03 -.370E-03 -.218E-04
0.110E+03 0.511E+03 -.610E+02 -.137E+03 -.538E+03 0.558E+02 0.321E+02 0.316E+02 0.643E+01 -.374E-03 -.165E-02 0.501E-04
-.118E+03 -.350E+02 -.281E+03 0.139E+03 0.749E+02 0.290E+03 -.300E+02 -.343E+02 0.181E+00 -.627E-03 0.871E-03 -.816E-03
-.286E+03 0.230E+03 0.188E+03 0.285E+03 -.253E+03 -.199E+03 0.161E+02 0.146E+02 0.995E+01 -.950E-03 0.423E-03 -.847E-03
-.370E+03 -.332E+03 0.306E+03 0.402E+03 0.350E+03 -.327E+03 -.320E+02 -.236E+02 0.199E+02 -.685E-04 -.389E-03 0.494E-03
0.607E+03 0.421E+03 0.448E+02 -.636E+03 -.456E+03 -.335E+02 0.253E+02 0.278E+02 -.237E+02 0.250E-02 0.493E-03 0.502E-03
-.156E+03 -.101E+03 0.338E+03 0.168E+03 0.128E+03 -.364E+03 -.147E+02 -.317E+02 0.291E+02 -.687E-04 -.511E-03 0.573E-03
0.104E+03 0.482E+03 -.189E+03 -.132E+03 -.508E+03 0.201E+03 0.325E+02 0.303E+02 -.134E+02 0.479E-03 -.449E-03 0.510E-03
0.664E+01 -.385E+02 0.287E+03 -.168E+02 0.668E+02 -.281E+03 0.140E+02 -.327E+02 -.871E+01 -.142E-03 -.332E-03 0.602E-03
-.355E+03 0.407E+02 0.346E+03 0.391E+03 -.531E+02 -.363E+03 -.429E+02 0.860E+01 0.132E+02 -.590E-03 0.295E-03 0.722E-03
0.356E+03 0.184E+03 -.643E+02 -.389E+03 -.204E+03 0.767E+02 0.379E+02 0.223E+02 -.145E+02 0.846E-03 0.297E-03 -.583E-03
-.523E+03 0.312E+03 0.250E+03 0.557E+03 -.294E+03 -.259E+03 -.389E+02 -.228E+02 0.109E+02 -.741E-03 -.833E-03 -.185E-03
0.360E+03 0.221E+03 0.284E+03 -.399E+03 -.227E+03 -.285E+03 0.462E+02 0.660E+01 0.145E+01 0.364E-03 -.701E-04 -.370E-03
0.809E+02 -.107E+02 -.198E+02 -.862E+02 0.130E+02 0.214E+02 0.531E+01 -.216E+01 -.155E+01 0.225E-03 -.275E-04 -.697E-05
-.439E+02 0.389E+01 -.726E+01 0.493E+02 -.422E+01 0.574E+01 -.500E+01 0.279E+01 0.180E+01 0.184E-04 0.521E-04 -.638E-04
0.123E+03 -.198E+02 -.418E+02 -.129E+03 0.192E+02 0.432E+02 0.582E+01 0.155E+01 -.641E+00 0.158E-03 -.970E-04 -.309E-05
0.670E+02 -.449E+02 0.290E+01 -.714E+02 0.468E+02 -.595E+01 0.417E+01 -.201E+01 0.395E+01 -.146E-04 0.255E-04 0.102E-03
-.820E+02 -.988E+02 -.649E+01 0.877E+02 0.101E+03 0.684E+01 -.564E+01 -.181E+01 0.551E+00 -.998E-05 -.187E-04 0.192E-03
-.204E+02 -.884E+02 -.745E+02 0.236E+02 0.906E+02 0.797E+02 -.394E+01 0.126E+01 -.399E+01 -.313E-04 -.255E-03 0.159E-03
-.692E+02 -.394E+02 0.387E+02 0.746E+02 0.387E+02 -.406E+02 -.541E+01 0.793E+00 0.189E+01 0.145E-03 0.223E-03 0.453E-04
-.417E+02 -.343E+02 0.678E+02 0.428E+02 0.350E+02 -.736E+02 -.113E+01 -.715E+00 0.579E+01 0.165E-03 0.192E-03 0.111E-03
0.458E+01 -.552E+02 -.157E+02 -.869E+01 0.563E+02 0.167E+02 0.528E+01 -.599E+00 -.158E+01 0.614E-06 0.100E-03 0.228E-03
0.108E+02 -.475E+02 -.374E+02 -.122E+02 0.483E+02 0.430E+02 0.123E+01 0.314E+00 -.588E+01 0.183E-04 0.112E-03 0.113E-03
0.420E+02 -.687E+02 -.319E+02 -.453E+02 0.686E+02 0.354E+02 0.345E+01 0.149E+01 -.468E+01 -.175E-03 0.123E-03 0.252E-04
-.528E+02 -.329E+02 0.559E+02 0.563E+02 0.345E+02 -.605E+02 -.337E+01 -.148E+01 0.465E+01 -.115E-03 0.268E-04 -.176E-04
0.418E+02 0.248E+02 -.835E+02 -.416E+02 -.288E+02 0.882E+02 -.589E-01 0.404E+01 -.450E+01 0.656E-04 0.166E-03 0.551E-04
0.645E+02 0.678E+02 -.690E+02 -.695E+02 -.713E+02 0.712E+02 0.502E+01 0.104E+01 -.313E+01 0.119E-03 0.171E-03 0.495E-04
-.183E+02 -.365E+02 0.181E+02 0.184E+02 0.403E+02 -.211E+02 0.222E+00 -.355E+01 0.465E+01 -.795E-04 0.484E-04 -.171E-04
-.866E+02 -.515E+02 0.152E+02 0.919E+02 0.544E+02 -.158E+02 -.500E+01 -.636E+00 0.319E+01 -.124E-03 -.673E-04 0.172E-04
0.755E+02 -.227E+02 0.322E+01 -.764E+02 0.279E+02 -.225E+01 0.630E+00 -.559E+01 -.113E+01 0.211E-03 0.338E-04 -.767E-04
0.723E+02 -.417E+02 0.127E+02 -.773E+02 0.445E+02 -.144E+02 0.506E+01 -.277E+01 0.154E+01 0.180E-03 -.577E-04 -.138E-03
0.121E+01 0.523E+02 -.822E+01 -.543E+00 -.579E+02 0.682E+01 -.666E+00 0.572E+01 0.147E+01 0.103E-03 0.124E-03 -.145E-03
0.140E+02 0.612E+02 -.274E+02 -.102E+02 -.647E+02 0.301E+02 -.454E+01 0.314E+01 -.224E+01 0.713E-04 0.108E-03 -.769E-04
0.470E+02 -.779E+02 -.239E+01 -.509E+02 0.823E+02 0.281E+01 0.392E+01 -.436E+01 -.558E+00 0.788E-05 0.861E-04 -.388E-04
-.737E+01 0.360E+02 -.395E+02 0.105E+02 -.409E+02 0.397E+02 -.356E+01 0.463E+01 0.159E+00 0.201E-04 0.344E-04 0.937E-04
0.738E+02 -.636E+02 -.610E+02 -.769E+02 0.669E+02 0.649E+02 0.309E+01 -.336E+01 -.382E+01 -.570E-04 0.159E-03 -.488E-04
0.103E+03 -.306E+02 -.296E+02 -.109E+03 0.301E+02 0.299E+02 0.578E+01 0.550E+00 -.298E+00 0.189E-04 0.649E-05 -.126E-03
-.100E+03 -.233E+02 0.728E+02 0.103E+03 0.242E+02 -.779E+02 -.299E+01 0.192E+01 0.470E+01 -.208E-03 0.141E-05 -.190E-03
-.812E+02 -.549E+02 0.272E+02 0.858E+02 0.576E+02 -.271E+02 -.596E+01 -.103E+01 0.548E+00 -.966E-04 0.242E-04 -.123E-03
0.832E+02 -.153E+02 -.613E+02 -.877E+02 0.151E+02 0.643E+02 0.486E+01 0.149E+01 -.265E+01 -.285E-04 -.298E-04 -.153E-03
0.147E+02 -.592E+02 -.195E+02 -.176E+02 0.623E+02 0.181E+02 0.437E+01 0.169E+01 0.312E+01 -.280E-03 -.784E-04 0.733E-04
-.101E+03 -.330E+02 0.410E+02 0.106E+03 0.351E+02 -.439E+02 -.464E+01 -.230E+01 0.292E+01 -.213E-03 0.117E-04 0.104E-03
-.125E+03 -.432E+01 0.681E+02 0.132E+03 0.182E+01 -.696E+02 -.490E+01 -.128E+01 -.284E+01 -.244E-03 0.451E-04 0.655E-04
-.320E+02 -.295E+02 -.374E+02 0.364E+02 0.334E+02 0.369E+02 -.442E+01 -.398E+01 0.491E+00 0.200E-05 0.257E-05 0.885E-04
-.370E+01 0.102E+03 0.530E+02 0.159E+01 -.107E+03 -.548E+02 0.410E+01 0.427E+01 -.214E+00 -.374E-04 -.231E-03 0.443E-04
0.482E+02 0.655E+02 -.367E+02 -.522E+02 -.668E+02 0.405E+02 0.442E+01 0.131E+01 -.382E+01 -.795E-04 -.122E-03 -.120E-03
0.324E+02 0.693E+02 -.239E+02 -.366E+02 -.727E+02 0.224E+02 0.455E+01 0.297E+01 0.187E+01 -.147E-03 -.219E-04 -.472E-04
-.115E+03 0.376E+02 0.600E+02 0.119E+03 -.365E+02 -.637E+02 -.423E+01 -.124E+01 0.371E+01 -.215E-03 0.162E-03 0.548E-04
-.119E+03 0.898E+02 0.305E+02 0.126E+03 -.915E+02 -.318E+02 -.535E+01 -.131E+01 -.173E+01 -.165E-03 0.135E-03 -.111E-03
0.304E+02 0.382E+02 -.820E+02 -.311E+02 -.404E+02 0.869E+02 0.400E+00 0.175E+01 -.560E+01 -.136E-03 0.289E-04 -.117E-03
0.429E+02 -.593E+02 -.109E+03 -.461E+02 0.639E+02 0.114E+03 0.431E+01 -.199E+01 -.347E+01 0.101E-03 -.148E-03 -.283E-03
-.229E+02 -.902E+02 0.607E+02 0.218E+02 0.957E+02 -.654E+02 -.654E+00 -.371E+01 0.478E+01 -.111E-03 -.893E-04 0.225E-03
-.146E+03 0.619E+02 0.145E+02 0.154E+03 -.670E+02 -.144E+02 -.567E+01 0.467E+00 0.189E+01 -.137E-03 -.155E-04 0.908E-04
0.859E+02 0.699E+02 -.414E+02 -.895E+02 -.731E+02 0.445E+02 0.369E+01 0.308E+01 -.329E+01 0.149E-03 -.633E-04 -.158E-04
-.268E+02 -.590E+02 0.597E+02 0.294E+02 0.632E+02 -.622E+02 -.332E+01 -.391E+01 0.321E+01 -.213E-04 -.116E-04 0.115E-03
-.234E+02 0.121E+03 -.458E+02 0.237E+02 -.126E+03 0.502E+02 0.316E-01 0.400E+01 -.444E+01 0.477E-04 -.206E-03 0.169E-03
-.416E+02 0.144E+03 -.202E+02 0.415E+02 -.150E+03 0.204E+02 0.362E+01 0.481E+01 0.498E-01 -.141E-03 -.708E-04 -.153E-03
-.965E+02 -.469E+02 0.832E+02 0.988E+02 0.507E+02 -.873E+02 -.634E+00 -.411E+01 0.411E+01 -.214E-03 0.246E-05 -.486E-04
-.785E+02 -.306E+02 0.580E+02 0.830E+02 0.343E+02 -.580E+02 -.468E+01 -.357E+01 0.241E+00 -.851E-04 -.789E-04 -.168E-05
-.120E+03 -.278E+02 0.575E+02 0.126E+03 0.278E+02 -.582E+02 -.587E+01 0.726E+00 -.285E-01 -.323E-03 0.843E-05 0.276E-04
-.845E+02 -.256E+02 0.482E+02 0.885E+02 0.292E+02 -.505E+02 -.393E+01 -.393E+01 0.217E+01 -.237E-03 0.399E-04 0.814E-04
0.956E+02 -.186E+02 -.215E+02 -.101E+03 0.201E+02 0.213E+02 0.573E+01 -.160E+01 0.470E-01 0.191E-03 -.384E-04 -.102E-03
0.129E+03 -.252E+02 -.344E+02 -.134E+03 0.239E+02 0.367E+02 0.403E+01 0.358E+01 -.294E+01 0.123E-03 -.587E-04 -.185E-03
0.471E+02 0.473E+02 0.439E+02 -.517E+02 -.491E+02 -.445E+02 0.539E+01 0.189E+01 -.445E+00 0.103E-04 0.704E-04 -.842E-04
-.974E+02 -.157E+02 0.448E+02 0.103E+03 0.175E+02 -.457E+02 -.550E+01 -.177E+01 0.933E+00 -.118E-03 -.423E-04 -.727E-04
0.815E+02 0.892E+02 0.348E+02 -.850E+02 -.936E+02 -.329E+02 0.354E+01 0.447E+01 -.188E+01 0.223E-04 -.123E-03 0.469E-04
0.871E+02 0.825E+02 0.464E+02 -.926E+02 -.827E+02 -.479E+02 0.578E+01 -.208E+00 0.117E+01 -.258E-04 -.145E-03 0.920E-04
-.421E+02 -.508E+02 0.628E+02 0.452E+02 0.548E+02 -.648E+02 -.352E+01 -.426E+01 0.207E+01 0.631E-05 -.838E-04 0.635E-04
-.576E+02 0.596E+02 0.523E+02 0.604E+02 -.614E+02 -.518E+02 -.605E+01 0.221E+00 -.167E+01 -.682E-04 -.146E-03 0.767E-04
0.118E+02 -.418E+02 0.390E+02 -.156E+02 0.465E+02 -.378E+02 0.370E+01 -.452E+01 -.132E+01 -.275E-04 -.556E-04 0.784E-04
0.428E+02 -.514E+02 0.449E+02 -.456E+02 0.546E+02 -.491E+02 0.260E+01 -.306E+01 0.423E+01 0.782E-04 -.163E-03 -.145E-03
-.226E+01 0.780E+02 -.499E+01 0.527E+01 -.825E+02 0.408E+01 -.331E+01 0.464E+01 0.118E+01 0.344E-04 -.243E-03 -.113E-03
-.783E+01 0.753E+02 -.903E+01 0.106E+02 -.783E+02 0.128E+02 -.286E+01 0.294E+01 -.417E+01 0.296E-04 -.246E-03 0.781E-04
0.134E+02 0.539E+02 -.865E+02 -.137E+02 -.569E+02 0.899E+02 0.335E+00 0.418E+01 -.482E+01 0.236E-03 0.644E-04 0.738E-04
0.161E+02 0.359E+01 0.165E+02 -.155E+02 -.522E+01 -.218E+02 -.613E+00 0.158E+01 0.536E+01 0.116E-03 -.135E-03 -.265E-03
-----------------------------------------------------------------------------------------------
-.296E+02 0.499E+01 -.172E+02 0.437E-12 0.814E-12 0.782E-13 0.296E+02 -.495E+01 0.172E+02 -.128E-01 -.234E-02 0.801E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.54310 3.27112 3.71939 1.145505 -1.094867 1.236749
2.16070 4.41248 2.77007 0.178556 -1.116977 2.328445
0.93233 4.96352 3.16721 -0.946870 -0.832184 1.710217
0.40906 4.21132 4.39788 -3.525851 0.216347 2.395281
0.34707 6.03927 2.49239 -0.063991 -0.122890 0.179503
1.09415 6.56073 1.43737 -0.772839 2.659863 -1.787405
2.32471 6.00060 1.05667 0.884558 1.466599 -1.944583
2.87462 4.90656 1.68853 0.973547 3.178905 0.795205
2.90765 6.77410 14.60240 -2.190408 -3.756573 3.149023
0.79082 7.78717 0.54334 -5.346034 3.517869 3.955407
2.33805 9.14116 13.42457 -5.704124 2.208883 7.019223
1.35585 9.67533 12.58074 -2.755813 3.329079 4.184230
1.73482 10.59140 11.56112 0.379638 1.147436 1.512455
3.08680 11.00065 11.44737 -2.032146 5.925841 -0.336873
4.03278 10.49750 12.34408 1.456987 3.960717 3.662553
3.66316 9.57886 13.31748 3.372368 7.336170 4.628799
2.44686 12.30024 9.37184 1.596516 0.422000 0.354565
2.74797 12.44538 7.99005 -0.119762 0.109734 0.641619
1.72210 12.78710 7.07747 0.702751 0.097316 0.228781
0.42087 12.96013 7.54481 -1.658508 0.680402 -1.157104
0.13112 12.77006 8.89959 1.277947 0.663877 -1.598945
1.14187 12.46598 9.81044 -0.179804 0.986500 -0.919301
14.01370 13.77798 5.16596 2.783948 0.415764 -2.287281
12.53360 14.07206 4.77908 2.876901 -0.199046 -0.671344
11.71859 13.75984 5.86759 2.198996 -1.081927 3.502590
12.55044 13.34190 7.03367 2.321138 1.009350 -3.518664
10.35239 13.83324 5.82971 -1.358552 0.809559 0.264224
9.80287 14.27828 4.66936 -2.715444 0.720181 -0.993468
10.57833 14.68917 3.57794 -1.239476 1.270890 -3.218080
11.98951 14.56266 3.57981 -0.088067 -0.174337 0.580081
9.63906 0.54847 2.48630 1.551533 0.879224 1.146228
8.32907 14.45831 4.36859 -3.066966 -0.452013 2.300691
6.93106 0.95152 2.44268 2.106002 0.235901 2.346375
5.74565 0.66855 3.11386 0.298719 -0.176707 0.567074
4.57054 1.30984 2.76467 0.442590 -2.170188 -1.967316
4.56640 2.24611 1.73402 1.126486 0.936977 -2.450362
5.72440 2.42019 0.94190 -1.581590 3.001141 4.685927
6.91640 1.75630 1.29897 0.590065 3.028357 3.862184
2.27900 2.30787 0.70769 0.289288 0.204141 0.529477
1.13940 2.99808 0.25941 0.394956 -0.116825 0.317427
0.16105 2.33564 14.21711 -0.198974 0.106919 0.010470
0.34829 1.00243 13.84895 -1.080634 -1.274883 -1.262910
1.47280 0.29274 14.32095 -0.370334 0.058725 0.146544
2.42689 0.94174 0.42382 -1.794105 0.085202 1.132978
14.23669 13.67757 12.25670 2.266959 -1.138847 1.415070
13.06430 13.47334 11.28513 0.974806 0.140045 1.330058
12.18026 14.56306 11.36676 0.785725 1.843159 1.669232
12.72872 0.88568 12.40175 -2.042652 3.351928 0.643574
11.00430 14.62393 10.58677 0.063111 -0.920466 -0.527416
10.83095 13.56331 9.66532 -4.736650 1.419166 2.033448
11.76752 12.52332 9.55242 -1.878787 -2.704945 2.591336
12.86645 12.41543 10.39907 -0.219489 -0.955990 3.338914
11.37040 11.59361 8.37709 -0.566177 -4.288407 -0.896621
9.69848 13.35200 8.61675 -3.522296 2.025004 0.555867
9.33609 11.58677 6.54491 1.266010 0.158905 2.147226
7.93584 11.49203 6.57899 -1.025267 -0.866692 -0.308603
7.27808 10.62561 5.67770 0.015916 0.654821 1.153943
8.02850 9.89880 4.72676 -4.722224 1.795544 3.619892
9.37040 10.20841 4.54002 -0.954308 4.839115 6.113547
10.03897 11.01284 5.47499 -1.100974 5.778098 2.606979
7.48227 8.91176 2.38036 -5.011929 -1.249384 -1.641452
6.38583 8.53595 1.61106 0.020794 2.553211 3.651405
6.47740 8.49719 0.22300 2.174064 3.934202 2.832001
7.66361 8.80956 14.27737 2.923702 3.881191 -1.819763
8.73574 9.33294 0.30873 -0.091713 0.337059 -0.150595
8.67970 9.33730 1.72072 0.538062 -2.575582 -7.196190
6.96233 7.58429 11.91899 9.069852 1.988367 -10.526463
7.40605 7.71381 10.50787 -0.179845 -0.259527 3.516522
8.43058 8.66895 10.40894 0.970770 1.431662 2.193733
8.72423 9.27148 11.80398 3.075514 4.030039 0.827276
9.03289 8.94803 9.19940 0.163571 0.124598 0.339538
8.54029 8.21793 8.11290 1.568840 0.905709 -3.842469
7.50857 7.27985 8.25094 0.406076 -0.674323 -3.602988
6.93685 7.00408 9.42612 2.421996 -1.232125 -2.469105
7.17933 6.65635 6.92624 -2.967052 -2.652257 -0.869601
8.97289 8.26347 6.65770 -4.601749 -0.834174 5.014694
8.12253 6.79858 4.50809 -1.681400 -0.987805 1.584842
6.99164 6.16379 4.03106 -0.620321 -0.680432 1.128808
6.90017 5.82913 2.72124 -0.740367 -1.279414 -0.165574
7.91640 6.15783 1.86159 1.462536 -0.372376 -0.935857
9.08209 6.75757 2.32180 -0.156745 -2.509361 -2.308449
9.20542 7.04916 3.65463 -1.468720 -4.664811 -2.358497
6.68582 6.76292 14.67070 -0.610838 -5.545228 2.704992
5.47011 6.94057 0.68054 0.099109 -4.659271 2.278638
4.38545 7.56276 0.04110 1.427866 0.116116 4.561419
4.51490 7.89416 13.37127 -4.574749 2.887120 -3.787200
5.78466 8.03408 12.84180 -6.261673 2.470325 -0.166288
6.87409 7.37081 13.48134 -1.132454 -10.043494 8.240206
3.34232 9.07751 11.25196 -0.330803 -4.282380 -5.667953
1.94580 9.01254 10.62793 2.838917 -1.393967 1.306990
1.13221 8.14976 11.38368 0.896434 -2.997526 1.341090
1.90138 7.66755 12.61960 -1.535610 -3.779614 -7.414281
14.54355 7.81453 10.98452 -1.149528 -0.209007 -0.488373
14.16932 8.29287 9.72579 -2.056811 -0.684231 -0.411207
0.26107 9.20721 9.00971 -1.931156 1.024103 -2.065434
1.50094 9.61635 9.45687 -0.827174 -0.114828 -2.116013
14.25210 9.60756 7.71932 0.962778 1.732874 -2.253530
12.91349 7.96745 8.91108 -2.753927 -2.346304 0.188217
12.02720 8.72596 6.50396 3.748466 -1.724007 2.139002
11.05033 7.73622 6.49925 7.219287 -4.024748 2.116654
10.10609 7.70064 5.49607 4.479700 -3.925431 1.066719
10.06878 8.72521 4.52830 1.790004 1.837252 -3.664296
11.12229 9.67241 4.48020 8.731539 -4.566469 -1.037871
12.10619 9.65319 5.45789 1.789154 -1.344492 -1.609340
8.47559 10.17661 3.10169 -0.611785 7.914426 -0.714304
9.41122 11.08623 2.57266 -1.149604 8.175670 -2.278675
8.97412 12.25161 1.95171 2.593124 -0.903427 0.172376
7.61374 12.50936 1.83748 -3.304273 2.134572 -1.589716
6.68477 11.69639 2.49372 0.109999 1.522819 -0.920806
7.11080 10.53377 3.14048 -4.358492 5.890443 -2.439863
8.00299 14.69944 0.31406 1.604210 -2.480869 -2.620594
7.04941 0.99274 14.32127 1.903814 -4.182661 -1.301464
5.72472 0.58184 14.52722 -1.101790 -4.662340 -1.405176
5.70928 14.02436 0.71046 -2.814894 -1.915144 0.752397
4.63907 1.26054 13.96933 1.310420 -1.044533 -2.097600
4.94498 2.39317 13.22191 -2.252406 1.451141 -2.837894
6.26502 2.84149 13.04991 1.054817 1.274236 -1.911116
7.36488 2.14110 13.58040 -0.069932 0.829067 -2.866115
6.25626 4.14140 12.21879 2.604700 1.631149 -1.287529
3.97632 3.33601 12.48556 -3.611278 -0.965780 0.002349
4.27151 5.56509 11.01521 0.497140 -2.146056 1.107254
2.92078 5.57820 10.66746 -0.345502 -0.347537 -0.173964
2.41582 6.60691 9.87741 0.082417 -0.511092 -0.969350
3.27329 7.59296 9.38766 -0.055277 -0.115089 -1.131740
4.62015 7.58472 9.72781 -0.706470 0.063119 -0.417001
5.12045 6.57922 10.56120 -3.530943 -0.765040 0.119746
2.93591 8.22413 7.08915 0.359753 -0.442384 0.384614
2.28509 8.91247 6.07846 -0.039358 0.487477 0.214240
2.46835 8.54241 4.74644 0.405975 -0.392210 0.027145
3.28186 7.44673 4.42783 0.030434 0.136726 0.264409
3.92768 6.73549 5.44937 -0.572077 0.372304 -0.225156
3.76533 7.13237 6.78231 -0.174878 -0.000433 0.205508
1.42948 3.14770 4.73603 0.402058 1.759472 -2.415035
2.03375 8.00285 14.39250 1.647825 9.960055 10.360973
13.97757 13.32673 6.62003 -0.959246 0.409321 -0.221510
8.22414 0.44741 3.04411 0.948304 -0.262152 0.164468
14.05372 0.32309 12.91325 -0.187141 -1.057322 -0.666034
10.10540 12.17209 7.74807 -1.506608 -1.433634 1.664168
7.75517 8.62446 12.75667 7.558204 10.682651 -6.579343
8.09413 7.23948 5.92535 -4.803107 0.064375 2.565319
3.32337 8.19874 12.48014 2.113308 -7.135578 -8.152078
12.99411 8.78084 7.64078 2.504949 -3.208484 0.280881
7.13930 13.67486 1.01036 0.152221 -0.246556 -0.768617
4.80540 4.42701 11.86109 0.784222 -0.465090 0.300971
3.54490 11.98812 10.36700 -3.033465 -1.230775 0.658097
3.67358 2.52189 3.66209 -6.324162 7.959005 6.545509
13.95020 4.45938 5.06258 5.791330 -1.424327 -3.051730
4.01629 6.42014 13.88024 -4.970697 -8.653518 -3.636875
14.36624 8.55687 0.57112 5.890787 -3.446492 -0.619723
3.32725 3.06415 1.47269 1.081437 -9.174317 -3.888989
0.41175 13.89132 4.36749 -4.924449 -0.582989 4.137390
12.08578 13.04687 8.23556 5.803766 3.662354 -8.860437
10.00662 1.05201 1.28309 0.569063 2.160058 7.307965
7.29513 14.11362 5.18745 4.645569 1.489134 -3.837054
7.35785 8.79141 3.91078 -8.656510 -5.801667 5.453997
0.54878 12.79778 12.48939 -4.662528 4.315067 -0.245429
12.14835 2.06963 12.76830 3.264812 -6.057325 -1.674820
12.02889 10.46265 7.98471 -4.857784 8.225185 2.639469
8.58008 14.10909 8.47107 5.369908 -3.889159 0.399984
7.75228 5.87425 0.47347 -1.522858 2.487533 -0.155713
6.03354 6.66635 12.37916 -0.317177 -5.030190 -0.800153
9.68319 10.19196 12.11354 -4.466580 -4.483138 -1.311968
6.21996 5.70781 6.68939 4.829404 3.964225 1.294344
9.94641 9.06342 6.13551 -8.512356 5.692309 8.956611
8.91358 8.75142 3.52048 14.547083 -7.522687 -1.619742
4.40479 9.79070 10.78330 0.443827 -5.603808 -1.931541
1.40764 6.87708 13.61719 -3.199893 -7.227308 -12.456267
14.68633 10.52385 6.80781 -2.503296 -4.679875 3.894322
11.92350 7.08847 9.25130 4.518758 4.285870 -1.791967
2.74959 8.65233 8.50288 3.831630 -4.430697 -2.576587
9.36052 0.02572 0.29396 -6.793667 -3.750406 -4.131049
4.61116 13.34744 1.13847 4.775407 2.527100 -2.055191
7.33976 4.88534 11.87046 -4.900185 -3.978235 1.258562
2.61860 3.21080 12.40798 6.608192 0.891896 0.163306
14.07600 6.44204 2.77285 0.023437 0.062876 0.058648
3.81965 4.47095 1.36284 0.361208 2.463563 0.282677
0.30955 9.38904 12.70381 0.162134 1.005490 0.744528
0.99455 10.95872 10.86290 -0.227532 -0.146942 0.901863
5.06665 10.82852 12.28343 0.071686 0.673322 0.909664
4.40990 9.21415 14.02355 -0.701338 3.483212 1.158395
3.76802 12.29064 7.63178 -0.032605 0.060801 0.015105
1.94512 12.91063 6.01636 0.017109 -0.020033 0.032653
13.80655 12.85876 9.24266 1.172899 0.505520 -0.574580
0.90824 12.37233 10.86700 -0.182891 1.072371 -0.257751
9.73938 13.55223 6.68341 0.114903 1.403372 -1.184177
12.60577 0.13172 2.72310 0.038948 0.033639 0.000660
5.74262 14.63677 3.91528 0.072448 0.064404 0.117782
3.65115 1.07897 3.29742 -0.024275 -2.534941 -0.969096
5.69819 3.06782 0.06358 0.296495 0.226130 1.634311
7.81710 1.87329 0.69392 0.347321 2.232989 2.617404
1.02496 4.06202 0.48087 -0.246412 -0.344806 -0.156452
13.94797 2.85699 13.93406 0.058398 0.018565 -0.161461
1.60442 13.94250 14.05904 0.002070 0.095248 0.063839
3.27418 0.38138 0.83157 -0.815270 -0.319018 0.471029
10.28076 0.73423 10.68457 0.093604 0.005426 -0.137959
13.53508 11.55805 10.36786 -0.450579 -0.236573 0.329384
7.36012 12.08428 7.29290 0.042509 -0.136404 0.040234
6.19389 10.51496 5.71806 0.023081 0.067283 -0.005171
9.89096 9.85488 3.65601 0.215046 2.809771 -0.328776
11.10546 11.20779 5.35925 -1.326275 1.636945 0.719460
5.44850 8.26084 2.10084 0.432348 1.293603 0.326245
5.62111 8.23965 14.34688 1.418936 4.792929 1.767740
9.60639 9.73877 14.49377 0.127793 -0.207041 -0.020966
9.55390 9.63151 2.28814 2.214643 -3.766245 -4.278047
9.83242 9.67840 9.10131 0.067053 -0.053402 0.077163
6.15774 6.25068 9.51270 1.986689 -0.484184 -2.082332
6.16985 5.93824 4.70713 0.374516 0.048937 -0.018297
6.02187 5.29628 2.35224 0.353528 -0.436867 0.303747
9.89060 7.00066 1.62826 -0.082639 -0.152867 0.071678
10.13918 7.41828 4.03417 0.921263 -3.000755 -2.980287
5.37994 6.60711 1.71428 -0.330549 -0.460357 -0.717938
3.48996 7.83182 0.60393 1.070330 2.597660 2.119861
5.94434 8.65081 11.95052 -1.742641 1.778942 0.075872
7.86627 7.31142 13.01281 1.685244 -4.538980 1.976409
13.86940 7.23145 11.61671 0.077846 -0.149993 -0.199912
2.09159 10.36196 8.92264 -0.721386 0.351839 0.687844
11.03152 6.98457 7.29050 0.292279 -0.209757 0.000429
9.41302 6.86995 5.44103 3.444000 -1.031578 0.293523
11.16853 10.41013 3.68805 1.672414 -0.301980 0.025960
12.94485 10.34935 5.40123 -0.133325 0.183228 0.214971
10.46827 10.88005 2.63771 0.396865 0.709275 -0.713135
9.69805 12.96268 1.55584 0.027790 -0.283434 -0.172103
5.62941 11.97262 2.50286 0.024840 -0.046260 -0.088726
6.38980 9.91353 3.67653 -1.233850 2.280190 -0.647455
3.61910 0.92266 14.10401 0.851281 0.047222 -1.039223
8.39720 2.46821 13.42425 -0.093068 -0.010701 0.008090
2.26401 4.77364 11.00314 0.045228 0.039984 0.070049
1.35035 6.64820 9.65020 0.261770 -0.392796 -0.366906
5.28580 8.36037 9.33800 -0.410526 -0.305733 -0.004829
6.16454 6.58996 10.85978 -3.251529 -1.593706 -1.169015
1.62400 9.73855 6.32852 -0.025633 0.159796 -0.086875
1.98392 9.11077 3.95536 -0.153208 0.082081 -0.023144
4.55063 5.87254 5.20680 -0.300445 0.097030 0.261383
4.28543 6.59675 7.58062 -0.102837 -0.037034 -0.448238
1.37769 2.45065 5.54260 0.079471 1.223184 -1.423278
3.41096 7.14724 3.38596 -0.045682 -0.045022 0.005978
-----------------------------------------------------------------------------------
total drift: 0.031527 0.038321 -0.000126
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1535.1612183100 eV
energy without entropy= -1535.1081112962 energy(sigma->0) = -1535.14351597
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) : 0.6448180E+03 (-0.3763902E+04)
number of electron 830.0000130 magnetization
augmentation part 39.6223473 magnetization
free energy = -0.890343223000E+03 energy without entropy= -0.890240540469E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1257
total energy-change (2. order) :-0.4394759E+03 (-0.4350011E+03)
number of electron 830.0000080 magnetization
augmentation part 42.2670707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
0.7197
free energy = -0.132981913576E+04 energy without entropy= -0.132976398322E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.4555594E+02 (-0.2529362E+02)
number of electron 830.0000111 magnetization
augmentation part 41.0202458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8854
0.8854 0.8854
free energy = -0.128426319324E+04 energy without entropy= -0.128429699020E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.5479512E+01 (-0.8263294E+01)
number of electron 830.0000071 magnetization
augmentation part 39.4614165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
1.1285 1.1285 0.4303
free energy = -0.127878368135E+04 energy without entropy= -0.127876694400E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.7186847E+01 (-0.3047635E+01)
number of electron 830.0000120 magnetization
augmentation part 39.5642968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
1.3037 1.3037 0.6463 0.3956
free energy = -0.127159683443E+04 energy without entropy= -0.127159020124E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.3028579E+01 (-0.9187093E+00)
number of electron 830.0000100 magnetization
augmentation part 39.2680003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
1.5624 1.5624 0.7373 0.7373 0.3892
free energy = -0.126856825524E+04 energy without entropy= -0.126844261368E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) : 0.3774809E+00 (-0.5427761E+00)
number of electron 830.0000100 magnetization
augmentation part 39.0990239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9830
1.6552 1.6552 0.8187 0.8187 0.4032 0.5470
free energy = -0.126819077435E+04 energy without entropy= -0.126812594736E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.2016378E+00 (-0.1513285E+00)
number of electron 830.0000101 magnetization
augmentation part 39.0082116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
1.9723 1.4723 0.8886 0.8886 0.6319 0.3925 0.4202
free energy = -0.126798913650E+04 energy without entropy= -0.126788955464E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.7171897E-01 (-0.8237201E-01)
number of electron 830.0000100 magnetization
augmentation part 38.9783382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9430
2.1498 1.4332 1.0078 1.0078 0.6066 0.6066 0.3658 0.3658
free energy = -0.126791741753E+04 energy without entropy= -0.126781054163E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.3704715E-01 (-0.2406786E-01)
number of electron 830.0000102 magnetization
augmentation part 38.9607528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
2.2608 1.7311 1.0082 1.0082 0.6997 0.6997 0.6194 0.3808 0.3223
free energy = -0.126788037038E+04 energy without entropy= -0.126776090802E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) : 0.8517422E-02 (-0.5117101E-02)
number of electron 830.0000102 magnetization
augmentation part 38.9587949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
2.3423 1.8343 1.0897 1.0897 0.8272 0.8272 0.5512 0.5512 0.3816 0.3201
free energy = -0.126787185296E+04 energy without entropy= -0.126775157006E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.6335518E-04 (-0.2474365E-02)
number of electron 830.0000101 magnetization
augmentation part 38.9550415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
2.4723 1.8607 1.0587 1.0587 0.9010 0.9010 0.6087 0.6087 0.3711 0.3711
0.3118
free energy = -0.126787178961E+04 energy without entropy= -0.126775283865E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) : 0.1846319E-02 (-0.1965298E-02)
number of electron 830.0000102 magnetization
augmentation part 38.9626944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
2.6093 1.8964 1.3515 0.9775 0.9775 0.8213 0.8213 0.5628 0.5628 0.3802
0.3189 0.2770
free energy = -0.126786994329E+04 energy without entropy= -0.126775426960E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.2971519E-03 (-0.6307572E-03)
number of electron 830.0000102 magnetization
augmentation part 38.9629253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0004
2.6522 2.0168 1.8014 0.9778 0.9778 1.0224 0.7536 0.7536 0.5390 0.5390
0.3792 0.3210 0.2712
free energy = -0.126787024044E+04 energy without entropy= -0.126775127091E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.2600143E-02 (-0.3186169E-03)
number of electron 830.0000102 magnetization
augmentation part 38.9610901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0176
2.9041 2.2222 1.7289 1.0355 1.0355 0.9319 0.9319 0.7083 0.6858 0.5459
0.5459 0.3793 0.3208 0.2709
free energy = -0.126787284058E+04 energy without entropy= -0.126775475953E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) :-0.2337382E-02 (-0.1669016E-03)
number of electron 830.0000102 magnetization
augmentation part 38.9596977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0444
3.1693 2.3104 1.5225 1.5225 1.1505 0.9525 0.9525 0.7433 0.7433 0.5628
0.5628 0.5025 0.3794 0.3207 0.2707
free energy = -0.126787517796E+04 energy without entropy= -0.126775697952E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) :-0.2202430E-02 (-0.8995413E-04)
number of electron 830.0000102 magnetization
augmentation part 38.9602010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
3.5587 2.5775 1.7928 1.7928 0.9969 0.9969 0.8955 0.8955 0.8358 0.6139
0.6139 0.5043 0.5043 0.3794 0.3207 0.2708
free energy = -0.126787738039E+04 energy without entropy= -0.126775905384E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.1524351E-02 (-0.4758570E-04)
number of electron 830.0000102 magnetization
augmentation part 38.9598235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
4.4239 2.6970 1.8738 1.8738 1.1107 1.1107 0.8963 0.8963 0.8408 0.6835
0.6835 0.5440 0.5440 0.3794 0.4632 0.3207 0.2708
free energy = -0.126787890475E+04 energy without entropy= -0.126776064909E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.6536099E-03 (-0.1542938E-04)
number of electron 830.0000102 magnetization
augmentation part 38.9597692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1754
4.9259 2.6838 1.9452 1.9452 1.1729 1.1729 0.9321 0.9321 0.7666 0.7666
0.7278 0.6431 0.5538 0.5538 0.3794 0.4654 0.3207 0.2708
free energy = -0.126787955836E+04 energy without entropy= -0.126776140880E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2286284E-03 (-0.3905536E-05)
number of electron 830.0000102 magnetization
augmentation part 38.9601008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
5.3714 2.7240 2.2211 1.8076 1.2532 1.2532 1.0720 1.0720 0.8746 0.8746
0.6776 0.6776 0.5628 0.5628 0.3794 0.5168 0.4651 0.3207 0.2708
free energy = -0.126787978698E+04 energy without entropy= -0.126776160692E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.1649786E-03 (-0.2950887E-05)
number of electron 830.0000102 magnetization
augmentation part 38.9596237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
5.7894 2.6728 2.6728 1.7489 1.7489 1.1125 1.1125 0.9304 0.9304 0.9272
0.7407 0.7407 0.6433 0.2708 0.3207 0.3794 0.5558 0.5558 0.5145 0.4628
free energy = -0.126787995196E+04 energy without entropy= -0.126776168997E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.6551926E-04 (-0.1276353E-05)
number of electron 830.0000102 magnetization
augmentation part 38.9596241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
6.0259 2.8640 2.5545 1.8499 1.7735 1.1316 1.1316 1.0301 1.0301 0.8770
0.8430 0.8430 0.6608 0.6608 0.2708 0.3207 0.3794 0.5490 0.5490 0.4957
0.4636
free energy = -0.126788001748E+04 energy without entropy= -0.126776183602E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.2061532E-04 (-0.4592372E-06)
number of electron 830.0000102 magnetization
augmentation part 38.9596202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
6.2684 3.1156 2.4773 2.2500 1.5477 1.5477 1.1158 1.1158 0.9076 0.9076
0.9452 0.9452 0.7192 0.6819 0.6819 0.2708 0.3207 0.3794 0.5516 0.5516
0.4633 0.5003
free energy = -0.126788003810E+04 energy without entropy= -0.126776181476E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.1092180E-04 (-0.3060913E-06)
number of electron 830.0000102 magnetization
augmentation part 38.9597011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
6.5639 3.6668 2.5769 2.2520 1.8832 1.3421 1.3421 1.0922 1.0922 1.0405
0.8814 0.8814 0.9189 0.6898 0.6898 0.2708 0.3207 0.3794 0.6542 0.5517
0.5517 0.4636 0.4994
free energy = -0.126788004902E+04 energy without entropy= -0.126776183601E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.3196765E-05 (-0.1435740E-06)
number of electron 830.0000102 magnetization
augmentation part 38.9597011 magnetization
free energy = -0.126788005222E+04 energy without entropy= -0.126776183877E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -59.6739 2 -54.9146 3 -54.6725 4 -60.3464 5 -55.0981
6 -55.3923 7 -55.1723 8 -54.9623 9 -56.5030 10 -63.1092
11 -55.4318 12 -54.8665 13 -55.2567 14 -57.0283 15 -54.8100
16 -54.3368 17 -56.4489 18 -55.1482 19 -55.0173 20 -55.8992
21 -54.3694 22 -54.6972 23 -59.8104 24 -55.0069 25 -54.7729
26 -57.3544 27 -55.0716 28 -54.8943 29 -54.9908 30 -55.1267
31 -56.9505 32 -59.6236 33 -55.6945 34 -54.6657 35 -54.7921
36 -56.3909 37 -54.4608 38 -54.7797 39 -56.1135 40 -54.2700
41 -54.2237 42 -55.0920 43 -54.1032 44 -54.2022 45 -58.4473
46 -54.9428 47 -54.9827 48 -60.5435 49 -55.0224 50 -54.9676
51 -55.0430 52 -54.8648 53 -63.9596 54 -60.4491 55 -55.8555
56 -54.8706 57 -54.7487 58 -56.3640 59 -56.3393 60 -54.7374
61 -56.3416 62 -55.2122 63 -55.7047 64 -56.0120 65 -54.8284
66 -54.8944 67 -61.4272 68 -60.9349 69 -56.0087 70 -61.7420
71 -55.4533 72 -54.8215 73 -54.5576 74 -54.8716 75 -59.3431
76 -56.4019 77 -55.5346 78 -54.1704 79 -54.1600 80 -55.8481
81 -54.5353 82 -55.5463 83 -56.7020 84 -54.6422 85 -55.2776
86 -56.3638 87 -55.1438 88 -56.1792 89 -57.1486 90 -55.5698
91 -54.6482 92 -56.2223 93 -54.5970 94 -54.5831 95 -54.5251
96 -55.1402 97 -59.1335 98 -59.3736 99 -55.7919 100 -54.1550
101 -54.7673 102 -57.1475 103 -54.9280 104 -55.0136 105 -55.5731
106 -56.1626 107 -55.8244 108 -56.4210 109 -54.8551 110 -55.2326
111 -58.6742 112 -55.7116 113 -55.1505 114 -59.3788 115 -54.7993
116 -54.9239 117 -55.1729 118 -55.2956 119 -59.1082 120 -59.5088
121 -55.3535 122 -54.2587 123 -54.4670 124 -56.1184 125 -54.6046
126 -54.0230 127 -56.1581 128 -54.4632 129 -54.5147 130 -54.2081
131 -54.3471 132 -54.1964 133 -68.6426 134 -68.1191 135 -69.7584
136 -69.4734 137 -68.7651 138 -68.8743 139 -70.9478 140 -69.7190
141 -70.1702 142 -69.4391 143 -70.2779 144 -68.9211 145 -78.9000
146 -80.0358 147 -81.1384 148 -75.1111 149 -83.9469 150 -78.0132
151 -80.5984 152 -76.7193 153 -76.2063 154 -80.4318 155 -75.9219
156 -79.0072 157 -81.4485 158 -84.4028 159 -81.2783 160 -78.3096
161 -75.9630 162 -80.4691 163 -79.6346 164 -74.7406 165 -78.1098
166 -75.6215 167 -74.9656 168 -79.9380 169 -79.9903 170 -78.1624
171 -78.8407 172 -79.9307 173 -79.7407 174 -80.1718 175 -38.2631
176 -37.9226 177 -39.1472 178 -38.4407 179 -38.6822 180 -40.4008
181 -38.0903 182 -38.1314 183 -37.6110 184 -38.2670 185 -39.5255
186 -37.5934 187 -38.3051 188 -37.8070 189 -37.5520 190 -38.1205
191 -37.4589 192 -37.6202 193 -37.3927 194 -37.6700 195 -37.6769
196 -38.4948 197 -37.9543 198 -38.1529 199 -40.0246 200 -38.6197
201 -39.1872 202 -38.7821 203 -38.4129 204 -37.5648 205 -38.6842
206 -38.3988 207 -38.4919 208 -38.5446 209 -38.6186 210 -39.0526
211 -40.9388 212 -38.2728 213 -38.0533 214 -36.9582 215 -37.9737
216 -38.5594 217 -39.3622 218 -38.9684 219 -37.9921 220 -38.5693
221 -37.6947 222 -38.6475 223 -38.2500 224 -37.7858 225 -37.8915
226 -38.5287 227 -37.4924 228 -37.8609 229 -38.0706 230 -38.3002
231 -38.1201 232 -37.5772 233 -37.5797 234 -37.9252 235 -38.2862
236 -37.4541
E-fermi : 0.6786 XC(G=0): -6.6039 alpha+bet : -5.7380
Fermi energy: 0.6786342687
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.1039 2.00000
2 -30.0515 2.00000
3 -29.1842 2.00000
4 -29.1735 2.00000
5 -29.1090 2.00000
6 -28.8720 2.00000
7 -28.6669 2.00000
8 -28.5557 2.00000
9 -28.2618 2.00000
10 -28.2427 2.00000
11 -28.1860 2.00000
12 -28.1692 2.00000
13 -28.1408 2.00000
14 -27.9834 2.00000
15 -27.9737 2.00000
16 -27.2970 2.00000
17 -27.1599 2.00000
18 -25.7870 2.00000
19 -25.7668 2.00000
20 -25.4918 2.00000
21 -24.5676 2.00000
22 -24.4288 2.00000
23 -24.2756 2.00000
24 -23.4776 2.00000
25 -21.8878 2.00000
26 -21.7879 2.00000
27 -20.8907 2.00000
28 -20.4285 2.00000
29 -19.8220 2.00000
30 -19.7800 2.00000
31 -19.4861 2.00000
32 -19.3792 2.00000
33 -19.3674 2.00000
34 -19.1632 2.00000
35 -19.0432 2.00000
36 -18.9519 2.00000
37 -18.8523 2.00000
38 -18.6800 2.00000
39 -18.4960 2.00000
40 -18.4048 2.00000
41 -18.3933 2.00000
42 -18.1960 2.00000
43 -18.0310 2.00000
44 -18.0088 2.00000
45 -17.9052 2.00000
46 -17.8201 2.00000
47 -17.7179 2.00000
48 -17.6427 2.00000
49 -17.5072 2.00000
50 -17.4385 2.00000
51 -17.3685 2.00000
52 -17.2684 2.00000
53 -17.2288 2.00000
54 -17.0586 2.00000
55 -16.9677 2.00000
56 -16.9387 2.00000
57 -16.7807 2.00000
58 -16.7614 2.00000
59 -16.7236 2.00000
60 -16.6338 2.00000
61 -16.4693 2.00000
62 -16.3171 2.00000
63 -16.2830 2.00000
64 -16.1694 2.00000
65 -15.9409 2.00000
66 -15.9092 2.00000
67 -15.7499 2.00000
68 -15.6786 2.00000
69 -15.4326 2.00000
70 -15.3768 2.00000
71 -15.3171 2.00000
72 -15.2313 2.00000
73 -15.1269 2.00000
74 -15.0418 2.00000
75 -14.9863 2.00000
76 -14.9180 2.00000
77 -14.8720 2.00000
78 -14.8144 2.00000
79 -14.7360 2.00000
80 -14.6886 2.00000
81 -14.6660 2.00000
82 -14.6002 2.00000
83 -14.5535 2.00000
84 -14.4719 2.00000
85 -14.3613 2.00000
86 -14.2993 2.00000
87 -14.2883 2.00000
88 -14.1816 2.00000
89 -14.1112 2.00000
90 -14.0540 2.00000
91 -14.0088 2.00000
92 -13.9387 2.00000
93 -13.9165 2.00000
94 -13.8161 2.00000
95 -13.8004 2.00000
96 -13.7286 2.00000
97 -13.6002 2.00000
98 -13.4648 2.00000
99 -13.3599 2.00000
100 -13.3185 2.00000
101 -13.2915 2.00000
102 -13.2309 2.00000
103 -13.1958 2.00000
104 -13.1281 2.00000
105 -13.0121 2.00000
106 -12.9636 2.00000
107 -12.8464 2.00000
108 -12.6360 2.00000
109 -12.5829 2.00000
110 -12.5287 2.00000
111 -12.4768 2.00000
112 -12.3684 2.00000
113 -12.3484 2.00000
114 -12.2578 2.00000
115 -12.2118 2.00000
116 -12.1344 2.00000
117 -12.0487 2.00000
118 -11.9876 2.00000
119 -11.8811 2.00000
120 -11.8355 2.00000
121 -11.7956 2.00000
122 -11.7640 2.00000
123 -11.6844 2.00000
124 -11.6203 2.00000
125 -11.5742 2.00000
126 -11.5115 2.00000
127 -11.4965 2.00000
128 -11.4366 2.00000
129 -11.3862 2.00000
130 -11.3392 2.00000
131 -11.3007 2.00000
132 -11.2639 2.00000
133 -11.2610 2.00000
134 -11.1849 2.00000
135 -11.1402 2.00000
136 -11.0716 2.00000
137 -11.0685 2.00000
138 -11.0621 2.00000
139 -11.0215 2.00000
140 -10.9997 2.00000
141 -10.9735 2.00000
142 -10.9108 2.00000
143 -10.8248 2.00000
144 -10.7711 2.00000
145 -10.7158 2.00000
146 -10.6983 2.00000
147 -10.6600 2.00000
148 -10.6380 2.00000
149 -10.6071 2.00000
150 -10.5826 2.00000
151 -10.5068 2.00000
152 -10.4677 2.00000
153 -10.4163 2.00000
154 -10.4151 2.00000
155 -10.3958 2.00000
156 -10.3874 2.00000
157 -10.3104 2.00000
158 -10.2987 2.00000
159 -10.2571 2.00000
160 -10.2292 2.00000
161 -10.2287 2.00000
162 -10.1492 2.00000
163 -10.1028 2.00000
164 -10.0894 2.00000
165 -10.0704 2.00000
166 -10.0080 2.00000
167 -9.9893 2.00000
168 -9.9539 2.00000
169 -9.9254 2.00000
170 -9.9200 2.00000
171 -9.8218 2.00000
172 -9.7983 2.00000
173 -9.7394 2.00000
174 -9.6772 2.00000
175 -9.6229 2.00000
176 -9.5991 2.00000
177 -9.5448 2.00000
178 -9.5141 2.00000
179 -9.5082 2.00000
180 -9.4857 2.00000
181 -9.4185 2.00000
182 -9.3568 2.00000
183 -9.3156 2.00000
184 -9.3057 2.00000
185 -9.1879 2.00000
186 -9.1551 2.00000
187 -9.1011 2.00000
188 -9.0811 2.00000
189 -9.0174 2.00000
190 -9.0075 2.00000
191 -8.9936 2.00000
192 -8.8842 2.00000
193 -8.8383 2.00000
194 -8.8174 2.00000
195 -8.7722 2.00000
196 -8.7206 2.00000
197 -8.7062 2.00000
198 -8.6948 2.00000
199 -8.6838 2.00000
200 -8.6534 2.00000
201 -8.6460 2.00000
202 -8.6154 2.00000
203 -8.5884 2.00000
204 -8.5428 2.00000
205 -8.5174 2.00000
206 -8.4908 2.00000
207 -8.4257 2.00000
208 -8.4137 2.00000
209 -8.3715 2.00000
210 -8.3259 2.00000
211 -8.2923 2.00000
212 -8.2486 2.00000
213 -8.2387 2.00000
214 -8.1990 2.00000
215 -8.1825 2.00000
216 -8.1507 2.00000
217 -8.1234 2.00000
218 -8.1159 2.00000
219 -8.0823 2.00000
220 -8.0470 2.00000
221 -8.0320 2.00000
222 -7.9817 2.00000
223 -7.9616 2.00000
224 -7.8186 2.00000
225 -7.7634 2.00000
226 -7.7605 2.00000
227 -7.7328 2.00000
228 -7.6771 2.00000
229 -7.6404 2.00000
230 -7.5898 2.00000
231 -7.5614 2.00000
232 -7.5556 2.00000
233 -7.5235 2.00000
234 -7.4909 2.00000
235 -7.4601 2.00000
236 -7.4140 2.00000
237 -7.3900 2.00000
238 -7.3545 2.00000
239 -7.3304 2.00000
240 -7.2641 2.00000
241 -7.2301 2.00000
242 -7.1636 2.00000
243 -7.1428 2.00000
244 -7.1314 2.00000
245 -7.1030 2.00000
246 -7.0889 2.00000
247 -7.0713 2.00000
248 -6.9877 2.00000
249 -6.9555 2.00000
250 -6.9107 2.00000
251 -6.9008 2.00000
252 -6.8325 2.00000
253 -6.8021 2.00000
254 -6.7709 2.00000
255 -6.7545 2.00000
256 -6.7290 2.00000
257 -6.6884 2.00000
258 -6.6459 2.00000
259 -6.6111 2.00000
260 -6.5875 2.00000
261 -6.5687 2.00000
262 -6.5104 2.00000
263 -6.4562 2.00000
264 -6.4388 2.00000
265 -6.4315 2.00000
266 -6.3816 2.00000
267 -6.3623 2.00000
268 -6.2989 2.00000
269 -6.2250 2.00000
270 -6.2129 2.00000
271 -6.1657 2.00000
272 -6.1365 2.00000
273 -6.1009 2.00000
274 -6.0856 2.00000
275 -6.0354 2.00000
276 -6.0052 2.00000
277 -5.9694 2.00000
278 -5.9620 2.00000
279 -5.9038 2.00000
280 -5.8590 2.00000
281 -5.8542 2.00000
282 -5.7973 2.00000
283 -5.7727 2.00000
284 -5.7252 2.00000
285 -5.7035 2.00000
286 -5.6577 2.00000
287 -5.6173 2.00000
288 -5.5971 2.00000
289 -5.5839 2.00000
290 -5.5263 2.00000
291 -5.4745 2.00000
292 -5.4436 2.00000
293 -5.3476 2.00000
294 -5.3175 2.00000
295 -5.2897 2.00000
296 -5.2395 2.00000
297 -5.1719 2.00000
298 -5.1354 2.00000
299 -5.1162 2.00000
300 -5.0437 2.00000
301 -5.0278 2.00000
302 -4.9578 2.00000
303 -4.9388 2.00000
304 -4.8866 2.00000
305 -4.8420 2.00000
306 -4.8082 2.00000
307 -4.7816 2.00000
308 -4.7388 2.00000
309 -4.6584 2.00000
310 -4.6273 2.00000
311 -4.6101 2.00000
312 -4.5491 2.00000
313 -4.5187 2.00000
314 -4.4418 2.00000
315 -4.4150 2.00000
316 -4.3992 2.00000
317 -4.3413 2.00000
318 -4.2941 2.00000
319 -4.2559 2.00000
320 -4.2138 2.00000
321 -4.1744 2.00000
322 -4.1672 2.00000
323 -4.1401 2.00000
324 -4.1022 2.00000
325 -4.0505 2.00000
326 -3.9956 2.00000
327 -3.9154 2.00000
328 -3.8723 2.00000
329 -3.8264 2.00000
330 -3.7956 2.00000
331 -3.7482 2.00000
332 -3.7378 2.00000
333 -3.6874 2.00000
334 -3.6537 2.00000
335 -3.6353 2.00000
336 -3.6057 2.00000
337 -3.4922 2.00000
338 -3.4134 2.00000
339 -3.3913 2.00000
340 -3.3697 2.00000
341 -3.2796 2.00000
342 -3.2471 2.00000
343 -3.2407 2.00000
344 -3.2046 2.00000
345 -3.1570 2.00000
346 -3.1114 2.00000
347 -3.0827 2.00000
348 -3.0176 2.00000
349 -2.9963 2.00000
350 -2.9083 2.00000
351 -2.8960 2.00000
352 -2.8409 2.00000
353 -2.8094 2.00000
354 -2.7838 2.00000
355 -2.7404 2.00000
356 -2.7083 2.00000
357 -2.6571 2.00000
358 -2.6181 2.00000
359 -2.6037 2.00000
360 -2.5698 2.00000
361 -2.5301 2.00000
362 -2.4683 2.00000
363 -2.4313 2.00000
364 -2.4038 2.00000
365 -2.3401 2.00000
366 -2.3371 2.00000
367 -2.2488 2.00000
368 -2.2232 2.00000
369 -2.1846 2.00000
370 -2.1491 2.00000
371 -2.1245 2.00000
372 -2.0961 2.00000
373 -2.0756 2.00000
374 -2.0353 2.00000
375 -1.9828 2.00000
376 -1.9478 2.00000
377 -1.9379 2.00000
378 -1.8887 2.00000
379 -1.8673 2.00000
380 -1.8328 2.00000
381 -1.7915 2.00000
382 -1.7318 2.00000
383 -1.7018 2.00000
384 -1.6671 2.00000
385 -1.5914 2.00000
386 -1.5758 2.00000
387 -1.4936 2.00000
388 -1.4690 2.00000
389 -1.4160 2.00000
390 -1.4116 2.00000
391 -1.3798 2.00000
392 -1.3532 2.00000
393 -1.2857 2.00000
394 -1.2710 2.00000
395 -1.2647 2.00000
396 -1.2277 2.00000
397 -1.1881 2.00000
398 -1.0970 2.00000
399 -1.0323 2.00000
400 -1.0001 2.00000
401 -0.8814 2.00000
402 -0.8256 2.00000
403 -0.7617 2.00000
404 -0.6794 2.00000
405 -0.5802 2.00000
406 -0.4753 2.00000
407 -0.3953 2.00000
408 -0.3183 2.00000
409 -0.1554 2.00000
410 -0.1331 2.00000
411 0.0324 2.00005
412 0.0985 2.00032
413 0.3881 2.05942
414 0.5983 1.62292
415 0.6802 0.98685
416 0.7051 0.77785
417 0.7326 0.56130
418 0.8052 0.13166
419 0.9156 -0.07039
420 1.0030 -0.04410
421 1.0718 -0.01782
422 1.1199 -0.00776
423 1.2632 -0.00029
424 1.6510 -0.00000
425 1.6533 -0.00000
426 1.7178 -0.00000
427 1.8168 -0.00000
428 1.8523 -0.00000
429 1.9429 -0.00000
430 2.0181 -0.00000
431 2.1219 -0.00000
432 2.2884 -0.00000
433 2.3095 -0.00000
434 2.4488 -0.00000
435 2.4999 -0.00000
436 2.5677 -0.00000
437 2.5726 -0.00000
438 2.6176 -0.00000
439 2.6655 -0.00000
440 2.7464 -0.00000
441 2.8119 -0.00000
442 2.8349 -0.00000
443 2.9233 -0.00000
444 2.9639 -0.00000
445 2.9928 -0.00000
446 3.0867 -0.00000
447 3.1501 -0.00000
448 3.1970 -0.00000
449 3.2369 -0.00000
450 3.2517 -0.00000
451 3.3920 -0.00000
452 3.4157 -0.00000
453 3.4669 -0.00000
454 3.4923 -0.00000
455 3.5580 -0.00000
456 3.6141 -0.00000
457 3.6415 -0.00000
458 3.7137 -0.00000
459 3.7485 -0.00000
460 3.8086 -0.00000
461 3.8566 -0.00000
462 3.9669 -0.00000
463 3.9953 -0.00000
464 4.0078 -0.00000
465 4.0699 -0.00000
466 4.1441 -0.00000
467 4.1881 -0.00000
468 4.2315 -0.00000
469 4.2658 -0.00000
470 4.2862 -0.00000
471 4.3619 -0.00000
472 4.3976 -0.00000
473 4.4859 -0.00000
474 4.5047 -0.00000
475 4.5815 -0.00000
476 4.6394 -0.00000
477 4.6672 -0.00000
478 4.7174 -0.00000
479 4.7895 -0.00000
480 4.8662 -0.00000
481 4.9335 -0.00000
482 4.9515 -0.00000
483 4.9918 -0.00000
484 5.0369 -0.00000
485 5.0686 -0.00000
486 5.0956 -0.00000
487 5.1818 -0.00000
488 5.2198 -0.00000
489 5.2650 -0.00000
490 5.2854 -0.00000
491 5.3588 -0.00000
492 5.3823 -0.00000
493 5.3960 -0.00000
494 5.4519 -0.00000
495 5.4808 -0.00000
496 5.5120 -0.00000
497 5.5430 -0.00000
498 5.5628 -0.00000
499 5.5819 -0.00000
500 5.6009 -0.00000
501 5.6464 -0.00000
502 5.6978 -0.00000
503 5.7361 -0.00000
504 5.7516 -0.00000
505 5.7798 -0.00000
506 5.8235 -0.00000
507 5.8453 -0.00000
508 5.8791 -0.00000
509 5.8970 -0.00000
510 5.9198 -0.00000
511 5.9626 -0.00000
512 5.9760 -0.00000
513 6.0057 0.00000
514 6.0288 0.00000
515 6.0619 0.00000
516 6.0818 0.00000
517 6.0915 0.00000
518 6.1231 0.00000
519 6.1609 0.00000
520 6.1880 0.00000
521 6.2288 0.00000
522 6.2486 0.00000
523 6.2656 0.00000
524 6.2852 0.00000
525 6.3383 0.00000
526 6.3403 0.00000
527 6.3757 0.00000
528 6.4152 0.00000
529 6.4386 0.00000
530 6.4447 0.00000
531 6.4693 0.00000
532 6.4926 0.00000
533 6.5241 0.00000
534 6.5447 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
10.390 13.819 -0.025 0.016 0.057 0.096 -0.062 -0.220
13.819 18.379 -0.033 0.022 0.075 0.127 -0.082 -0.292
-0.025 -0.033 -4.349 0.019 0.079 8.467 -0.032 -0.135
0.016 0.022 0.019 -4.328 -0.048 -0.032 8.431 0.082
0.057 0.075 0.079 -0.048 -4.511 -0.135 0.082 8.743
0.096 0.127 8.467 -0.032 -0.135 -18.617 0.053 0.231
-0.062 -0.082 -0.032 8.431 0.082 0.053 -18.554 -0.141
-0.220 -0.292 -0.135 0.082 8.743 0.231 -0.141 -19.091
total augmentation occupancy for first ion, spin component: 1
14.954 -8.644 -0.228 0.428 0.872 -0.159 0.161 0.437
-8.644 5.599 0.005 -0.209 -0.190 0.127 -0.118 -0.336
-0.228 0.005 1.856 -0.200 -0.374 0.145 -0.021 -0.024
0.428 -0.209 -0.200 1.838 0.144 -0.022 0.150 -0.007
0.872 -0.190 -0.374 0.144 2.575 -0.027 -0.007 0.195
-0.159 0.127 0.145 -0.022 -0.027 0.017 -0.006 -0.015
0.161 -0.118 -0.021 0.150 -0.007 -0.006 0.015 0.006
0.437 -0.336 -0.024 -0.007 0.195 -0.015 0.006 0.048
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 996.68823 996.68823 996.68823
Ewald 11127.35330 -5707.53705 15069.54509 651.38538 -6864.34775 10196.15141
Hartree 19814.48789 8632.11192 25674.34844 559.15393 -4394.48127 9037.47839
E(xc) -3386.23256 -3411.21244 -3396.78743 0.75923 -11.58994 3.30506
Local -40287.42606-13195.39938-50727.91601 -1209.02781 10949.47366-19338.74555
n-local -1623.38943 -1565.35449 -1554.28270 5.44381 20.86294 19.63397
augment 135.02349 163.39233 172.28234 -2.56423 3.78996 10.30743
Kinetic 14276.15635 14762.61576 14472.74251 -63.83468 217.84450 -51.17562
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1052.6612147 675.3048873 706.6204544 -58.6843627 -78.4479011 -123.0449090
in kB 530.8328875 340.5407535 356.3324752 -29.5931771 -39.5594758 -62.0487232
external PRESSURE = 409.2353721 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3177.18
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.242E+03 0.364E+02 -.101E+03 -.339E+03 0.539E+01 0.750E+02 0.673E+00 0.344E+00 0.315E+01 0.103E-03 0.128E-03 -.776E-04
0.881E+02 0.244E+02 -.871E+02 -.874E+02 -.242E+02 0.852E+02 -.141E+01 0.459E+01 -.259E+01 0.209E-03 0.776E-04 -.665E-04
0.192E+03 0.127E+02 -.713E+02 -.193E+03 -.138E+02 0.727E+02 0.188E+01 0.239E+01 -.374E+01 0.242E-03 0.120E-03 0.901E-05
-.406E+02 0.112E+03 -.749E+01 0.149E+03 -.137E+03 -.564E+02 -.200E+01 0.522E+00 0.116E+01 -.725E-05 0.225E-04 0.152E-03
0.253E+03 -.916E+01 -.684E+02 -.252E+03 0.918E+01 0.675E+02 0.850E+00 0.415E+00 -.826E+00 0.267E-03 0.138E-03 0.692E-04
0.235E+03 0.221E+02 -.106E+03 -.236E+03 -.252E+02 0.109E+03 -.280E+00 -.378E+00 0.171E+01 0.223E-03 -.831E-04 0.555E-04
0.179E+03 0.849E+02 -.149E+03 -.186E+03 -.936E+02 0.163E+03 -.391E+01 0.819E+00 0.378E+01 -.406E-04 -.423E-04 0.175E-03
0.296E+02 0.563E+02 -.127E+03 -.281E+02 -.601E+02 0.130E+03 -.297E+01 0.534E+00 0.112E+01 0.593E-04 -.164E-04 0.344E-04
0.153E+03 0.187E+02 -.470E+02 -.145E+03 -.116E+02 0.317E+02 0.464E+01 0.138E+01 -.718E+01 -.287E-03 0.149E-03 0.229E-03
0.392E+02 0.919E+02 -.190E+03 0.131E+03 -.218E+03 0.244E+03 -.385E+01 0.325E+01 -.188E+01 0.108E-03 -.222E-03 0.554E-04
0.155E+03 -.223E+03 -.154E+03 -.154E+03 0.225E+03 0.152E+03 0.209E+01 0.795E+00 0.275E+01 0.282E-03 0.357E-04 -.544E-03
0.266E+03 -.190E+03 -.158E+03 -.266E+03 0.192E+03 0.160E+03 0.499E+01 0.454E+00 0.387E+00 0.388E-03 -.218E-04 -.348E-03
0.159E+03 -.194E+03 -.966E+02 -.163E+03 0.194E+03 0.969E+02 0.199E+01 -.543E+00 0.124E+01 0.234E-03 0.666E-04 -.180E-03
-.356E+02 -.266E+03 -.128E+03 0.344E+02 0.260E+03 0.140E+03 0.277E+01 0.256E+01 -.600E+01 -.107E-03 -.415E-04 0.189E-04
-.908E+02 -.340E+03 -.548E+02 0.904E+02 0.343E+03 0.523E+02 -.346E+01 0.135E+01 -.612E+00 -.297E-03 -.161E-03 0.209E-05
0.383E+02 -.276E+03 -.205E+03 -.459E+02 0.279E+03 0.209E+03 -.134E+01 -.138E+01 -.563E+01 0.164E-03 -.753E-04 -.337E-03
-.110E+03 -.269E+03 0.895E+02 0.102E+03 0.273E+03 -.947E+02 0.414E+01 -.282E+01 0.589E+01 -.343E-03 0.721E-04 0.297E-04
-.195E+03 -.194E+03 0.140E+03 0.197E+03 0.194E+03 -.141E+03 -.230E+00 0.400E+00 0.129E+01 -.393E-03 0.618E-04 0.184E-03
-.148E+03 -.181E+03 0.169E+03 0.147E+03 0.182E+03 -.171E+03 -.159E+01 0.166E+00 0.134E+01 -.276E-03 0.142E-04 0.364E-03
-.126E+03 -.204E+03 0.738E+02 0.131E+03 0.203E+03 -.727E+02 -.287E+01 0.120E+01 -.348E+01 -.122E-03 -.136E-04 0.173E-03
-.145E+02 -.216E+03 -.325E+02 0.103E+02 0.217E+03 0.350E+02 0.177E+01 -.452E+00 -.774E+00 0.812E-04 0.111E-04 -.960E-04
-.126E+02 -.225E+03 -.500E+02 0.131E+02 0.226E+03 0.525E+02 0.226E+01 0.199E+00 -.223E+01 0.258E-05 0.753E-04 -.161E-03
0.627E+02 -.106E+03 0.501E+00 -.142E+03 0.994E+02 0.503E+02 0.386E+01 0.755E-01 -.191E+01 -.352E-03 0.327E-04 0.446E-03
-.828E+02 -.161E+03 0.123E+03 0.794E+02 0.160E+03 -.121E+03 -.190E+01 0.534E+00 -.334E+00 -.384E-03 0.261E-04 0.430E-03
0.292E+02 -.250E+03 0.942E+02 -.373E+02 0.254E+03 -.105E+03 -.153E+01 0.244E+01 -.768E+01 -.157E-03 0.153E-03 0.106E-03
-.923E+02 -.238E+03 0.152E+03 0.103E+03 0.243E+03 -.180E+03 0.357E+01 -.118E+01 0.490E+01 -.152E-03 0.994E-04 -.134E-03
-.319E+01 -.254E+03 -.523E+02 0.415E+01 0.255E+03 0.504E+02 0.420E+01 0.882E+00 -.255E+01 0.284E-04 0.331E-03 0.315E-04
-.688E+02 -.183E+03 -.737E+02 0.711E+02 0.183E+03 0.731E+02 0.271E+01 -.138E+00 0.166E+01 -.222E-05 0.274E-03 0.335E-03
-.202E+03 -.129E+03 -.384E+01 0.205E+03 0.126E+03 0.877E+01 -.706E-01 -.194E+01 0.460E+01 -.293E-03 0.895E-04 0.446E-03
-.150E+03 -.143E+03 0.127E+03 0.151E+03 0.144E+03 -.128E+03 -.917E+00 -.235E+00 0.917E-02 -.376E-03 -.590E-04 0.562E-03
-.127E+03 -.109E+03 -.753E+02 0.123E+03 0.103E+03 0.843E+02 -.315E+01 0.260E+01 -.281E+01 -.156E-03 0.227E-04 0.513E-03
-.105E+03 -.218E+03 -.325E+02 0.177E+03 0.244E+03 -.215E+02 -.285E+01 -.804E+00 0.114E+01 0.101E-03 0.325E-03 0.360E-03
-.228E+02 -.114E+03 -.147E+03 0.206E+02 0.116E+03 0.146E+03 0.345E+01 -.877E+00 0.112E+01 0.225E-04 0.177E-03 0.328E-03
0.866E+02 0.192E+02 -.271E+03 -.876E+02 -.191E+02 0.272E+03 0.117E+01 0.211E+00 -.182E+01 0.248E-03 0.204E-03 0.130E-03
0.134E+03 0.991E+02 -.221E+03 -.136E+03 -.988E+02 0.220E+03 0.180E+01 0.212E+00 0.117E+01 0.395E-03 0.130E-03 -.384E-04
0.813E+00 0.252E+02 -.147E+03 -.282E+01 -.332E+02 0.155E+03 -.131E+02 -.647E+00 0.111E+01 0.304E-03 -.272E-04 0.196E-04
-.140E+03 -.103E+03 -.337E+02 0.154E+03 0.108E+03 0.253E+02 0.383E+01 -.512E+00 -.361E+00 -.107E-04 -.857E-04 0.180E-03
-.157E+03 -.146E+03 -.498E+02 0.159E+03 0.149E+03 0.503E+02 -.233E+01 -.197E+01 0.908E+00 -.111E-03 0.553E-04 0.284E-03
0.242E+03 0.699E+02 -.569E+01 -.254E+03 -.747E+02 -.116E+01 0.842E+01 0.804E-01 0.432E+01 0.199E-03 0.520E-05 -.158E-03
0.244E+03 -.289E+02 -.482E+00 -.245E+03 0.317E+02 -.298E+00 0.113E+01 -.225E+01 0.558E+00 0.260E-03 -.323E-05 -.198E-03
0.223E+03 -.596E+02 0.263E+02 -.223E+03 0.592E+02 -.269E+02 0.121E+01 -.178E+01 0.301E+00 0.203E-03 -.246E-04 -.342E-03
0.934E+02 -.136E+02 -.784E+01 -.914E+02 0.158E+02 0.987E+01 -.230E+01 -.128E+01 -.192E+01 0.200E-03 0.223E-04 -.394E-03
0.704E+02 0.142E+03 -.101E+02 -.706E+02 -.143E+03 0.984E+01 -.107E+01 0.919E+00 -.679E-01 0.304E-03 -.574E-06 -.410E-03
0.121E+03 0.193E+03 -.632E+02 -.122E+03 -.195E+03 0.646E+02 -.329E+00 -.710E+00 -.185E+01 0.313E-03 0.271E-04 -.230E-03
0.165E+03 -.167E+03 -.319E+02 -.214E+03 0.210E+03 0.197E+02 0.163E+01 -.239E+00 0.141E+01 0.293E-03 0.172E-03 -.392E-03
0.408E+02 -.800E+02 -.710E+02 -.397E+02 0.826E+02 0.731E+02 -.269E+01 0.214E+00 -.700E+00 0.277E-03 0.169E-03 -.380E-03
0.819E+02 -.151E+03 -.443E+01 -.818E+02 0.149E+03 0.341E+01 -.781E+00 -.236E+01 -.192E+01 0.226E-03 0.225E-03 -.355E-03
-.213E+02 0.673E+02 0.807E+02 0.680E+02 -.176E+03 -.120E+03 -.125E+01 0.350E+01 0.139E+01 0.167E-03 0.257E-04 -.360E-03
0.885E+02 -.253E+03 -.605E+02 -.870E+02 0.257E+03 0.632E+02 -.103E+01 0.135E+01 0.135E+01 0.239E-03 0.352E-03 -.513E-03
0.109E+03 -.168E+03 -.125E+03 -.108E+03 0.163E+03 0.124E+03 0.344E+01 -.235E+01 -.825E+00 0.342E-03 0.278E-03 -.505E-03
0.574E+02 -.569E+02 -.197E+03 -.607E+02 0.555E+02 0.195E+03 0.954E+00 0.410E+01 0.408E+01 0.252E-03 -.313E-04 -.438E-03
0.248E+02 0.201E+02 -.152E+03 -.268E+02 -.215E+02 0.152E+03 -.220E+01 0.159E+01 -.180E+01 0.205E-03 0.844E-04 -.460E-03
0.186E+03 -.195E+03 -.230E+03 -.342E+03 0.380E+03 0.310E+03 0.235E+01 -.229E+01 -.621E+00 0.286E-03 -.226E-03 -.347E-03
-.498E+02 -.862E+02 -.168E+03 0.144E+03 0.230E+02 0.191E+03 -.411E+01 0.231E+01 -.825E+00 0.398E-03 0.341E-03 -.544E-03
0.108E+03 -.156E+03 -.103E+03 -.114E+03 0.156E+03 0.108E+03 -.988E+00 0.284E+01 0.432E+01 0.249E-03 -.798E-04 -.122E-03
0.221E+03 -.215E+03 -.177E+03 -.218E+03 0.218E+03 0.182E+03 0.126E+01 0.102E+01 0.510E+00 0.391E-03 0.378E-04 -.117E-03
0.303E+03 -.153E+03 -.131E+03 -.311E+03 0.158E+03 0.138E+03 -.195E+01 0.325E+00 0.166E+00 0.314E-03 -.312E-04 0.151E-03
0.135E+03 -.213E+02 -.600E+01 -.128E+03 0.140E+02 0.230E+01 0.331E+01 -.106E+01 -.628E+01 0.970E-04 -.335E-03 0.335E-03
-.474E+02 -.978E+02 0.794E+02 0.450E+02 0.935E+02 -.799E+02 -.209E+01 -.273E+01 -.539E+01 0.291E-03 -.334E-04 0.652E-03
-.133E+03 -.177E+03 0.864E+02 0.141E+03 0.180E+03 -.897E+02 -.242E+01 -.302E+01 -.318E+01 0.133E-03 0.137E-04 0.284E-03
-.580E+02 -.420E+02 -.598E+02 0.925E+02 0.478E+02 0.775E+02 0.804E+01 0.241E+01 0.479E+01 -.349E-03 -.294E-03 0.167E-03
0.214E+03 -.711E+02 -.279E+02 -.247E+03 0.647E+02 0.112E+02 -.186E+01 -.941E+00 -.728E+01 -.775E-04 -.111E-03 0.394E-04
-.506E+01 -.171E+03 0.224E+02 0.202E+01 0.173E+03 -.278E+02 0.405E+01 0.119E+01 0.688E-01 -.286E-03 -.108E-04 -.672E-04
-.132E+03 -.101E+03 0.128E+03 0.127E+03 0.997E+02 -.128E+03 -.297E+01 0.123E+01 -.423E+01 -.345E-03 -.299E-04 0.172E-03
-.291E+03 -.101E+03 0.171E+03 0.296E+03 0.107E+03 -.191E+03 0.117E+01 -.165E+00 -.608E+01 -.269E-03 0.245E-04 0.108E-03
-.222E+03 -.934E+01 0.355E+02 0.225E+03 0.562E+01 -.702E+01 -.200E+01 0.447E+00 0.575E+01 -.200E-03 -.487E-04 -.135E-03
-.201E+03 0.881E+02 -.117E+03 0.197E+03 -.995E+02 0.331E+03 0.448E+01 0.794E+01 0.173E+02 -.210E-03 -.392E-03 -.106E-03
-.145E+03 0.700E+02 0.215E+03 0.138E+03 -.708E+02 -.431E+03 0.731E+01 0.307E+01 -.157E+02 -.947E-04 -.425E-03 -.382E-03
-.148E+03 -.245E+02 0.442E+02 0.158E+03 0.343E+02 -.459E+02 -.642E+01 -.864E+01 -.673E+01 0.246E-03 -.249E-03 -.485E-03
-.911E+02 0.150E+02 0.143E+03 0.151E+02 -.944E+02 -.205E+03 0.997E+00 0.235E+01 0.454E+01 0.143E-03 -.180E-03 -.305E-03
-.952E+02 -.187E+02 -.856E+02 0.948E+02 0.184E+02 0.857E+02 -.197E+01 -.172E+01 0.698E+00 0.330E-03 -.206E-03 -.365E-03
-.393E+02 0.732E+02 -.232E+03 0.355E+02 -.715E+02 0.267E+03 -.532E+01 -.405E+01 0.900E+01 0.228E-03 -.212E-03 -.155E-03
-.351E+02 0.157E+03 -.677E+02 0.344E+02 -.157E+03 0.703E+02 0.602E+00 0.797E+00 0.530E+01 0.844E-04 -.591E-03 -.220E-03
-.980E+02 0.208E+03 0.296E+02 0.974E+02 -.212E+03 -.336E+02 0.259E+01 0.497E+01 0.241E+01 0.103E-03 -.577E-03 -.381E-03
-.108E+03 0.113E+03 -.107E+03 0.173E+03 -.424E+02 0.124E+03 0.547E+00 0.388E+00 -.206E+01 0.251E-03 -.468E-03 0.110E-03
-.174E+02 0.160E+03 -.177E+02 0.235E+02 -.159E+03 -.113E+02 0.111E+01 0.158E+01 -.121E+02 0.292E-03 -.500E-04 -.201E-03
-.936E+02 0.270E+03 -.721E+02 0.938E+02 -.271E+03 0.691E+02 0.181E+01 0.107E+01 0.304E+01 -.142E-03 -.125E-03 0.364E-03
0.698E+02 0.277E+03 -.920E+02 -.716E+02 -.278E+03 0.899E+02 0.210E+01 -.803E+00 -.176E+01 0.104E-03 -.948E-04 0.358E-03
0.750E+01 0.254E+03 -.933E+02 -.660E+01 -.254E+03 0.943E+02 0.348E+01 0.147E+01 0.791E+00 -.591E-04 -.124E-03 0.345E-03
-.191E+03 0.244E+03 -.340E+02 0.186E+03 -.245E+03 0.405E+02 -.398E+01 -.249E+01 -.723E+01 -.336E-03 -.152E-03 0.248E-03
-.339E+03 0.214E+03 0.110E+03 0.343E+03 -.212E+03 -.112E+03 -.922E+00 -.189E+01 0.261E+01 -.351E-03 -.623E-04 0.444E-03
-.219E+03 0.333E+03 -.155E+02 0.221E+03 -.339E+03 0.201E+02 -.145E+01 0.537E+01 0.916E+00 -.328E-03 -.999E-04 0.574E-03
-.371E+02 0.161E+03 -.523E+02 0.162E+02 -.172E+03 0.829E+02 0.464E+01 -.381E+01 0.770E+01 -.129E-03 -.411E-05 0.178E-04
0.638E+02 0.119E+03 -.157E+03 -.669E+02 -.122E+03 0.152E+03 0.299E+00 0.416E+01 -.495E+01 0.897E-04 -.253E-04 0.144E-03
0.780E+02 -.965E+02 -.166E+03 -.789E+02 0.100E+03 0.169E+03 0.198E+00 -.606E+01 -.448E+01 0.263E-03 0.188E-03 -.955E-04
0.437E+02 -.754E+02 -.110E+03 -.482E+02 0.746E+02 0.116E+03 -.267E+01 -.263E+01 -.382E+01 0.260E-03 0.441E-03 -.358E-03
-.165E+03 -.146E+03 0.252E+02 0.176E+03 0.150E+03 -.268E+02 -.384E+00 -.537E+01 -.242E+01 -.441E-03 0.232E-04 0.428E-04
-.230E+03 0.355E+02 0.155E+03 0.239E+03 -.181E+02 -.197E+03 -.105E+01 0.285E+01 -.122E+02 -.225E-03 0.271E-04 -.840E-04
0.189E+02 -.780E+02 0.654E+02 -.159E+02 0.790E+02 -.643E+02 0.659E+01 -.238E+01 0.280E+01 0.218E-04 -.149E-04 0.777E-04
0.181E+03 -.641E+02 0.839E+02 -.190E+03 0.647E+02 -.874E+02 -.146E+01 0.138E+01 -.194E+01 0.107E-03 0.999E-05 0.269E-05
0.322E+03 0.712E+02 0.385E+02 -.332E+03 -.657E+02 -.490E+02 0.492E+00 0.409E+01 -.520E+01 0.275E-03 0.140E-04 -.104E-03
0.179E+03 0.115E+03 -.386E+02 -.174E+03 -.121E+03 0.473E+02 0.320E+01 -.543E+01 0.554E+01 0.142E-03 0.177E-03 -.317E-03
0.271E+03 0.174E+03 -.894E+02 -.271E+03 -.174E+03 0.893E+02 0.217E+01 0.122E+01 -.109E+01 0.243E-03 0.749E-04 -.281E-03
0.121E+03 0.154E+03 -.670E+02 -.122E+03 -.154E+03 0.664E+02 0.241E+01 0.179E+01 0.945E+00 0.269E-04 0.140E-03 -.162E-03
0.573E+02 0.420E+02 0.481E+01 -.577E+02 -.420E+02 -.346E+01 0.248E+01 -.963E+00 0.180E+01 -.323E-04 0.210E-03 -.172E-03
0.487E+02 -.787E+02 0.893E+02 -.494E+02 0.786E+02 -.898E+02 -.791E+00 -.272E+01 0.274E+01 -.587E-04 0.833E-04 -.295E-04
0.200E+02 0.168E+03 -.412E+02 -.410E+02 -.221E+03 0.974E+02 -.134E+00 0.136E+01 -.271E+01 -.672E-04 0.281E-03 -.110E-03
-.110E+03 0.955E+02 -.394E+02 0.177E+03 -.389E+02 0.184E+02 -.180E+01 -.159E+01 -.476E+00 -.169E-03 0.985E-04 -.124E-03
-.108E+03 0.139E+03 0.897E+02 0.106E+03 -.139E+03 -.919E+02 0.382E+01 -.113E+01 0.177E+01 -.129E-03 0.210E-03 0.146E-03
-.128E+03 0.356E+03 -.125E+02 0.129E+03 -.356E+03 0.867E+01 -.380E+01 0.341E+01 -.470E+01 -.364E-03 0.721E-04 0.138E-03
-.190E+03 0.319E+03 0.178E+01 0.193E+03 -.318E+03 -.277E+01 0.214E+01 0.266E+01 0.100E+01 -.229E-03 0.106E-03 0.364E-03
-.259E+03 0.511E+02 -.230E+02 0.271E+03 -.474E+02 0.424E+02 -.241E+01 -.135E+01 -.516E+01 0.232E-04 -.106E-04 0.699E-03
-.271E+03 0.417E+02 0.264E+03 0.264E+03 -.455E+02 -.278E+03 -.418E+01 0.337E+01 -.116E+01 -.144E-03 0.261E-04 0.482E-03
-.259E+03 0.119E+02 0.103E+03 0.266E+03 -.103E+02 -.922E+02 0.366E+01 -.166E+01 0.349E+01 -.126E-03 0.101E-03 0.352E-03
-.420E+02 -.696E+02 0.469E+02 0.415E+02 0.627E+02 -.462E+02 -.182E+01 0.649E+01 0.179E+01 0.171E-04 0.281E-03 0.207E-03
-.275E+03 -.229E+02 0.660E+02 0.298E+03 -.317E+02 -.277E+02 0.953E+00 -.114E+02 0.648E+01 0.327E-04 0.476E-03 0.169E-03
-.156E+03 -.173E+03 0.207E+03 0.136E+03 0.230E+03 -.248E+03 -.500E+01 0.988E+01 -.532E+01 -.704E-04 0.269E-03 0.301E-03
-.185E+02 -.118E+02 0.587E+02 0.240E+02 0.106E+02 -.568E+02 0.219E+00 0.392E+01 -.415E+01 -.104E-03 0.212E-03 0.153E-03
0.217E+03 -.118E+03 0.285E+01 -.224E+03 0.131E+03 -.981E+01 -.241E+01 0.426E+01 -.278E+01 -.110E-03 0.259E-03 -.352E-04
0.203E+03 -.564E+02 -.659E+02 -.203E+03 0.396E+02 0.774E+02 0.809E+01 -.149E+01 0.776E+00 -.211E-03 0.130E-03 0.403E-04
0.381E+02 -.594E+01 0.174E+03 -.890E+02 0.952E+01 -.172E+03 0.218E+01 -.184E+01 0.731E+00 -.230E-03 0.229E-03 0.377E-03
-.109E+03 -.135E+02 0.245E+03 0.106E+03 0.146E+02 -.248E+03 -.253E+01 0.145E+01 0.496E-01 -.225E-03 0.309E-03 0.198E-03
0.322E+02 0.911E+02 0.196E+03 -.306E+02 -.902E+02 -.198E+03 0.249E+01 0.232E+01 -.103E+01 -.228E-03 0.104E-03 0.171E-03
-.518E+02 -.214E+02 0.120E+03 0.108E+03 0.597E+02 -.145E+03 -.241E+01 -.279E+01 0.101E+01 -.181E-03 0.208E-04 0.916E-04
0.718E+02 0.136E+03 0.194E+03 -.746E+02 -.135E+03 -.195E+03 0.209E+01 0.477E-01 -.753E+00 -.140E-03 0.472E-04 -.676E-05
-.655E+01 0.170E+03 0.172E+03 0.881E+01 -.172E+03 -.171E+03 0.334E+01 -.221E+01 0.147E+01 -.835E-04 -.316E-04 -.134E-03
-.143E+03 0.134E+03 0.158E+03 0.140E+03 -.133E+03 -.159E+03 -.958E+00 -.243E+01 0.958E+00 0.288E-05 0.598E-04 -.169E-03
-.248E+03 0.471E+02 0.170E+03 0.249E+03 -.484E+02 -.171E+03 -.148E+01 -.282E+01 0.148E+01 -.220E-03 0.208E-03 -.533E-04
-.185E+02 0.336E+03 0.104E+03 -.492E+02 -.383E+03 -.816E+02 0.235E+01 0.162E+01 -.133E+01 0.169E-03 -.103E-03 -.410E-03
-.119E+03 0.173E+03 0.157E+03 0.218E+03 -.170E+03 -.148E+03 -.304E+01 0.321E+00 -.732E+00 -.210E-03 -.254E-03 -.299E-03
0.533E+02 0.280E+03 0.207E+03 -.560E+02 -.279E+03 -.208E+03 0.214E+00 -.236E+01 0.842E+00 0.704E-04 -.989E-04 -.349E-03
0.199E+03 0.335E+03 0.172E+03 -.200E+03 -.336E+03 -.172E+03 0.143E+01 0.837E+00 -.898E+00 0.107E-03 -.848E-05 -.149E-03
0.222E+03 0.304E+03 0.196E+03 -.224E+03 -.306E+03 -.197E+03 0.255E+01 0.279E+00 0.241E+00 0.193E-03 -.258E-05 0.135E-03
0.451E+02 0.177E+03 0.156E+03 -.422E+02 -.185E+03 -.151E+03 -.232E+01 0.556E+01 -.589E+01 0.803E-04 -.183E-05 0.113E-03
-.125E+03 0.458E+02 0.207E+03 0.128E+03 -.461E+02 -.208E+03 -.227E+01 -.273E+01 0.171E+01 -.468E-04 -.143E-03 0.490E-04
-.681E+02 0.176E+03 0.195E+03 0.715E+02 -.176E+03 -.195E+03 -.119E+01 0.110E+00 -.123E+01 -.317E-04 -.654E-04 -.179E-03
0.546E+02 0.178E+02 0.181E+03 -.545E+02 -.202E+02 -.192E+03 0.304E+00 0.131E+01 0.825E+01 0.218E-04 -.335E-05 0.737E-04
0.801E+02 -.102E+03 0.121E+03 -.813E+02 0.103E+03 -.122E+03 0.206E+01 -.222E+01 0.115E+01 -.103E-03 -.314E-04 0.206E-03
0.128E+03 -.111E+03 0.113E+03 -.128E+03 0.112E+03 -.114E+03 -.354E+00 0.767E+00 0.136E+01 -.172E-04 -.164E-03 0.252E-03
0.796E+02 0.176E+02 0.660E+02 -.792E+02 -.184E+02 -.683E+02 -.258E+00 0.393E+00 0.687E+00 0.107E-03 -.118E-03 0.176E-03
0.333E+02 0.172E+03 -.155E+01 -.323E+02 -.173E+03 0.224E+01 -.221E+00 0.367E+00 0.872E+00 0.203E-03 -.101E-03 0.135E-03
0.121E+02 0.184E+03 0.302E+02 -.106E+02 -.186E+03 -.311E+02 -.123E+01 0.966E+00 -.206E+01 0.183E-03 -.105E-03 0.696E-04
0.149E+03 0.187E+03 -.288E+03 -.152E+03 -.184E+03 0.289E+03 -.631E+00 -.598E+01 0.389E+01 0.546E-04 -.458E-04 0.140E-03
0.154E+03 -.203E+03 -.289E+03 -.148E+03 0.199E+03 0.310E+03 -.678E+01 0.511E+01 -.236E+02 0.259E-03 -.129E-03 -.428E-03
-.225E+03 -.223E+03 0.885E+02 0.234E+03 0.225E+03 -.973E+02 0.446E+00 -.211E+01 0.487E+01 -.223E-03 -.381E-04 0.313E-03
-.632E+02 -.191E+03 -.113E+03 0.669E+02 0.187E+03 0.117E+03 -.610E+01 0.484E+01 -.364E+01 0.621E-04 0.276E-03 0.502E-03
0.578E+02 -.109E+03 -.440E+02 -.648E+02 0.111E+03 0.412E+02 0.949E+01 -.750E+00 0.517E+01 0.239E-03 0.848E-04 -.478E-03
0.140E+03 -.151E+03 -.163E+03 -.139E+03 0.155E+03 0.171E+03 -.295E+01 -.491E+01 -.811E+01 0.344E-03 -.132E-03 -.524E-03
-.152E+02 -.767E+02 -.117E+03 -.405E+02 0.569E+02 0.150E+03 0.110E+02 -.301E+01 -.184E+01 -.228E-03 -.180E-03 0.542E-04
-.293E+02 0.208E+03 -.288E+02 0.276E+02 -.203E+03 0.244E+02 0.564E+01 -.382E+01 -.102E+01 0.365E-05 -.451E-03 0.298E-04
0.779E+02 0.760E+02 0.141E+02 -.784E+02 -.908E+02 -.220E+02 -.396E+01 0.150E+02 0.917E+01 0.158E-03 0.277E-03 -.187E-03
-.745E+02 0.228E+03 0.504E+02 0.835E+02 -.230E+03 -.476E+02 -.105E+02 0.301E+01 -.635E+01 -.749E-04 0.378E-03 -.691E-04
-.148E+02 0.441E+02 0.133E+03 0.106E+02 -.372E+02 -.137E+03 0.309E+01 -.950E+01 0.523E+01 -.301E-03 0.857E-04 0.363E-03
-.256E+01 0.306E+03 0.236E+03 0.249E+01 -.312E+03 -.230E+03 -.124E+01 0.857E+01 -.869E+01 0.129E-03 -.269E-03 -.520E-03
-.311E+03 -.459E+03 0.982E+02 0.356E+03 0.472E+03 -.109E+03 -.442E+02 -.116E+02 0.901E+01 -.767E-03 -.728E-04 0.180E-03
-.264E+03 0.233E+03 -.425E+03 0.442E+03 -.303E+03 0.471E+03 -.791E+02 0.288E+02 -.218E+02 0.716E-03 0.296E-04 0.861E-04
0.464E+03 0.443E+02 -.303E+03 -.647E+03 0.543E+00 0.405E+03 0.779E+02 -.213E+02 -.410E+02 -.765E-05 -.366E-04 0.193E-03
0.101E+03 0.317E+03 -.108E+01 -.863E+02 -.328E+03 -.170E+02 -.185E+02 0.130E+02 0.211E+02 -.393E-04 0.232E-03 -.240E-03
0.610E+03 -.284E+03 -.520E+02 -.851E+03 0.464E+03 -.296E+02 0.738E+02 -.580E+02 0.284E+02 0.650E-04 -.192E-03 0.523E-04
0.134E+03 0.269E+02 -.105E+03 -.130E+03 -.259E+00 0.118E+03 -.963E-01 -.207E+02 -.103E+02 0.589E-03 -.584E-04 0.411E-04
-.389E+03 -.137E+03 0.322E+03 0.534E+03 0.151E+03 -.420E+03 -.690E+02 -.714E+01 0.495E+02 -.328E-03 0.177E-03 0.678E-03
-.142E+02 -.359E+03 -.267E+03 -.187E+02 0.345E+03 0.367E+03 0.212E+02 0.690E+01 -.590E+02 0.518E-04 0.968E-04 -.417E-03
-.378E+03 -.364E+03 0.224E+03 0.401E+03 0.401E+03 -.283E+03 -.202E+02 -.304E+02 0.484E+02 -.533E-03 -.303E-03 0.788E-03
0.402E+03 -.136E+03 -.442E+03 -.532E+03 0.861E+02 0.547E+03 0.617E+02 0.255E+02 -.527E+02 0.218E-03 0.548E-03 0.425E-03
0.292E+03 0.310E+02 -.107E+03 -.298E+03 -.449E+02 0.113E+03 0.828E+01 0.191E+02 -.633E+01 -.558E-05 -.632E-03 0.429E-03
-.154E+03 0.948E+02 -.213E+03 0.257E+03 -.188E+03 0.237E+03 -.559E+02 0.524E+02 -.129E+02 0.446E-03 0.355E-03 -.607E-03
0.226E+03 -.471E+03 -.575E+02 -.308E+03 0.653E+03 0.121E+03 0.367E+02 -.784E+02 -.265E+02 0.209E-03 -.140E-03 -.580E-03
-.215E+03 0.249E+03 -.591E+02 0.432E+03 -.501E+03 -.459E+02 -.637E+02 0.702E+02 0.272E+02 0.130E-03 -.529E-04 -.284E-03
0.479E+03 -.517E+03 -.100E+03 -.640E+03 0.629E+03 0.661E+02 0.714E+02 -.507E+02 0.133E+02 0.219E-03 0.115E-02 -.105E-02
-.503E+03 0.399E+03 0.743E+02 0.550E+03 -.430E+03 -.925E+02 -.351E+02 0.243E+02 0.249E+02 -.356E-03 -.284E-03 0.651E-04
-.210E+03 0.201E+03 0.885E+02 0.205E+03 -.211E+03 -.927E+02 0.628E+01 0.152E+02 0.846E+01 -.128E-03 0.397E-04 -.222E-03
-.527E+03 -.385E+03 -.110E+03 0.708E+03 0.539E+03 0.170E+03 -.637E+02 -.553E+02 -.264E+02 0.703E-04 -.392E-03 -.489E-03
0.228E+03 0.652E+03 -.357E+02 -.353E+03 -.786E+03 0.877E+01 0.575E+02 0.614E+02 0.122E+02 0.538E-03 -.781E-03 0.324E-03
-.102E+03 -.726E+01 -.163E+03 0.121E+03 0.335E+02 0.158E+03 -.201E+02 -.292E+02 0.472E+01 0.311E-03 0.322E-04 -.123E-03
-.274E+03 0.167E+03 0.298E+03 0.244E+03 -.176E+03 -.356E+03 0.247E+02 0.996E+01 0.470E+02 -.147E-04 -.202E-03 0.845E-03
-.327E+03 -.379E+03 0.217E+03 0.364E+03 0.402E+03 -.229E+03 -.396E+02 -.223E+02 0.119E+02 -.620E-03 -.377E-03 0.344E-03
0.522E+03 0.374E+03 -.551E+02 -.540E+03 -.404E+03 0.754E+02 0.207E+02 0.322E+02 -.208E+02 0.310E-03 0.267E-03 -.380E-03
-.184E+03 -.200E+03 0.415E+03 0.232E+03 0.306E+03 -.520E+03 -.271E+02 -.560E+02 0.531E+02 -.311E-03 -.146E-04 0.348E-03
0.254E+03 0.575E+03 -.247E+03 -.378E+03 -.685E+03 0.296E+03 0.591E+02 0.543E+02 -.265E+02 -.637E-03 -.341E-03 -.853E-04
0.460E+02 -.775E+02 0.240E+03 -.568E+02 0.116E+03 -.226E+03 0.925E+01 -.352E+02 -.126E+02 0.442E-05 0.363E-04 0.156E-03
-.520E+03 -.566E+01 0.323E+03 0.647E+03 0.256E+01 -.337E+03 -.769E+02 -.201E+00 0.932E+01 -.741E-04 0.367E-03 0.628E-03
0.473E+03 0.264E+03 -.944E+02 -.595E+03 -.340E+03 0.142E+03 0.673E+02 0.394E+02 -.245E+02 0.281E-03 0.201E-03 -.311E-03
-.643E+03 0.199E+03 0.299E+03 0.777E+03 -.112E+03 -.340E+03 -.681E+02 -.445E+02 0.192E+02 0.127E-03 -.342E-03 -.782E-03
0.525E+03 0.261E+03 0.288E+03 -.709E+03 -.269E+03 -.301E+03 0.873E+02 0.485E+01 0.553E+01 -.121E-03 -.466E-03 -.439E-03
0.804E+02 -.104E+02 -.175E+02 -.859E+02 0.127E+02 0.191E+02 0.518E+01 -.217E+01 -.147E+01 0.672E-04 0.440E-04 0.421E-04
-.337E+02 0.227E+02 -.131E+02 0.387E+02 -.248E+02 0.113E+02 -.493E+01 0.271E+01 0.197E+01 0.354E-04 -.365E-04 0.285E-04
0.117E+03 -.943E+01 -.325E+02 -.128E+03 0.539E+01 0.319E+02 0.693E+01 0.325E+01 0.217E+00 0.111E-03 -.923E-05 -.868E-04
0.648E+02 -.367E+02 0.210E+01 -.686E+02 0.374E+02 -.488E+01 0.397E+01 -.151E+01 0.380E+01 0.519E-04 0.264E-04 -.546E-04
-.789E+02 -.842E+02 0.664E+01 0.897E+02 0.867E+02 -.909E+01 -.714E+01 -.110E+01 0.140E+01 -.159E-03 -.714E-04 0.545E-04
-.190E+02 -.539E+02 -.673E+02 0.278E+02 0.474E+02 0.777E+02 -.469E+01 0.499E+01 -.483E+01 0.237E-04 -.179E-04 -.109E-03
-.685E+02 -.389E+02 0.385E+02 0.733E+02 0.382E+02 -.404E+02 -.511E+01 0.776E+00 0.193E+01 -.797E-04 0.160E-04 0.308E-04
-.415E+02 -.326E+02 0.683E+02 0.430E+02 0.331E+02 -.738E+02 -.863E+00 -.654E+00 0.563E+01 -.646E-04 0.120E-04 0.127E-03
0.139E+02 -.526E+02 -.234E+02 -.181E+02 0.535E+02 0.245E+02 0.521E+01 -.499E+00 -.181E+01 0.495E-04 0.579E-06 -.683E-04
0.892E+01 -.435E+02 -.374E+02 -.100E+02 0.439E+02 0.411E+02 0.105E+01 0.390E+00 -.544E+01 0.398E-04 0.287E-04 -.707E-04
0.397E+02 -.666E+02 -.369E+02 -.463E+02 0.641E+02 0.458E+02 0.418E+01 0.212E+01 -.623E+01 0.275E-04 0.107E-03 -.611E-04
-.512E+02 -.316E+02 0.561E+02 0.539E+02 0.329E+02 -.600E+02 -.298E+01 -.137E+01 0.428E+01 -.892E-04 -.221E-04 0.128E-03
0.451E+02 0.246E+02 -.863E+02 -.456E+02 -.294E+02 0.916E+02 0.615E-01 0.423E+01 -.463E+01 0.978E-04 0.824E-04 0.187E-04
0.608E+02 0.493E+02 -.709E+02 -.640E+02 -.504E+02 0.725E+02 0.422E+01 0.112E+01 -.278E+01 0.101E-03 0.400E-04 -.143E-04
-.257E+02 -.241E+02 0.235E+02 0.260E+02 0.262E+02 -.257E+02 -.266E+00 -.208E+01 0.440E+01 0.607E-06 -.362E-04 0.373E-04
-.798E+02 -.455E+02 0.215E+02 0.837E+02 0.473E+02 -.232E+02 -.445E+01 -.327E+00 0.324E+01 -.649E-04 0.493E-05 0.758E-04
0.738E+02 -.263E+02 0.181E+00 -.747E+02 0.323E+02 0.852E+00 0.825E+00 -.580E+01 -.107E+01 0.800E-04 -.615E-05 -.277E-04
0.734E+02 -.433E+02 0.125E+02 -.785E+02 0.466E+02 -.141E+02 0.500E+01 -.281E+01 0.159E+01 0.696E-04 -.493E-04 -.954E-04
-.130E+01 0.540E+02 -.871E+01 0.224E+01 -.594E+02 0.752E+01 -.735E+00 0.553E+01 0.144E+01 0.725E-04 0.403E-04 -.121E-03
0.147E+02 0.644E+02 -.267E+02 -.122E+02 -.666E+02 0.285E+02 -.408E+01 0.278E+01 -.173E+01 0.819E-04 0.284E-04 -.534E-04
0.440E+02 -.793E+02 -.284E+01 -.468E+02 0.830E+02 0.333E+01 0.337E+01 -.386E+01 -.539E+00 0.257E-04 0.141E-03 -.155E-03
-.914E+01 0.351E+02 -.317E+02 0.134E+02 -.406E+02 0.311E+02 -.369E+01 0.478E+01 0.115E+01 0.358E-04 0.256E-04 -.111E-03
0.747E+02 -.678E+02 -.601E+02 -.776E+02 0.707E+02 0.638E+02 0.265E+01 -.329E+01 -.376E+01 0.645E-04 0.365E-04 -.879E-04
0.104E+03 -.311E+02 -.241E+02 -.110E+03 0.308E+02 0.246E+02 0.549E+01 0.887E+00 0.211E+00 0.242E-04 -.295E-04 0.178E-04
-.629E+02 -.292E+02 0.531E+02 0.613E+02 0.312E+02 -.534E+02 -.920E+00 -.921E-01 0.215E+01 0.661E-04 -.121E-04 0.147E-03
-.781E+02 -.328E+02 0.367E+02 0.842E+02 0.336E+02 -.377E+02 -.583E+01 0.105E+00 0.123E+01 -.166E-04 0.199E-04 0.869E-04
0.852E+02 -.108E+02 -.493E+02 -.934E+02 0.872E+01 0.523E+02 0.585E+01 0.230E+01 -.227E+01 0.404E-04 -.332E-04 0.128E-04
0.145E+02 -.526E+02 -.217E+01 -.174E+02 0.530E+02 0.127E+00 0.384E+01 0.942E+00 0.305E+01 -.390E-04 0.103E-04 -.743E-04
-.105E+03 -.313E+02 0.372E+02 0.110E+03 0.336E+02 -.398E+02 -.449E+01 -.199E+01 0.271E+01 -.101E-03 -.200E-04 0.508E-04
-.990E+02 -.747E+01 0.427E+02 0.997E+02 0.687E+01 -.428E+02 -.322E+01 -.650E+00 -.242E+01 0.670E-05 -.149E-04 0.479E-04
-.341E+02 -.248E+02 -.375E+02 0.385E+02 0.291E+02 0.371E+02 -.432E+01 -.396E+01 0.757E+00 0.653E-04 -.587E-04 -.106E-03
-.118E+01 0.971E+02 0.385E+02 -.249E+01 -.101E+03 -.385E+02 0.455E+01 0.403E+01 -.419E+00 0.297E-04 -.147E-03 -.813E-04
0.522E+02 0.688E+02 -.365E+02 -.601E+02 -.708E+02 0.425E+02 0.547E+01 0.138E+01 -.450E+01 0.652E-04 -.517E-04 0.744E-04
0.338E+02 0.696E+02 -.236E+02 -.411E+02 -.747E+02 0.206E+02 0.563E+01 0.345E+01 0.228E+01 0.179E-04 -.291E-04 0.537E-04
-.114E+03 0.300E+02 0.593E+02 0.120E+03 -.278E+02 -.636E+02 -.479E+01 -.213E+01 0.340E+01 -.763E-04 0.131E-04 0.784E-04
-.108E+03 0.913E+02 0.125E+02 0.112E+03 -.957E+02 -.108E+02 -.354E+01 -.144E+01 -.719E+00 -.685E-04 0.134E-04 0.147E-03
0.311E+02 0.288E+02 -.876E+02 -.337E+02 -.320E+02 0.107E+03 0.126E+01 0.133E+01 -.945E+01 0.222E-04 -.221E-04 0.146E-04
0.371E+02 -.509E+02 -.798E+02 -.414E+02 0.547E+02 0.832E+02 0.481E+01 -.205E+01 -.216E+01 0.344E-04 -.534E-05 -.187E-04
-.425E+02 -.694E+02 0.379E+02 0.436E+02 0.719E+02 -.408E+02 -.177E+01 -.291E+01 0.428E+01 -.139E-03 -.696E-04 0.580E-04
-.111E+03 0.341E+02 0.211E+02 0.110E+03 -.345E+02 -.198E+02 -.215E+01 -.378E+00 0.152E+01 -.813E-04 -.608E-04 -.149E-04
0.873E+02 0.669E+02 -.445E+02 -.915E+02 -.711E+02 0.487E+02 0.351E+01 0.337E+01 -.386E+01 0.558E-04 0.156E-05 -.101E-03
-.282E+02 -.561E+02 0.511E+02 0.323E+02 0.614E+02 -.544E+02 -.378E+01 -.476E+01 0.253E+01 -.440E-04 0.155E-04 0.895E-05
-.140E+01 0.117E+03 -.470E+02 -.285E+01 -.126E+03 0.577E+02 0.341E+01 0.485E+01 -.570E+01 -.912E-04 -.418E-04 0.446E-04
-.282E+02 0.122E+03 -.145E+02 0.225E+02 -.129E+03 0.148E+02 0.518E+01 0.497E+01 0.903E+00 -.445E-04 -.237E-04 0.104E-03
-.715E+02 -.412E+02 0.697E+02 0.733E+02 0.425E+02 -.709E+02 0.733E+00 -.275E+01 0.193E+01 -.119E-04 0.776E-05 0.143E-03
-.709E+02 -.358E+02 0.515E+02 0.757E+02 0.407E+02 -.512E+02 -.422E+01 -.427E+01 -.945E-01 -.267E-04 0.193E-04 0.108E-03
-.101E+03 -.108E+02 0.475E+02 0.102E+03 0.115E+02 -.481E+02 -.276E+01 0.125E+01 -.469E-02 -.146E-04 0.516E-04 0.105E-03
-.857E+02 -.343E+02 0.524E+02 0.904E+02 0.403E+02 -.563E+02 -.384E+01 -.461E+01 0.244E+01 -.552E-04 0.453E-04 0.126E-03
0.102E+03 -.159E+02 -.236E+02 -.108E+03 0.176E+02 0.233E+02 0.567E+01 -.880E+00 -.423E+00 0.429E-04 0.460E-04 -.306E-04
0.941E+02 -.180E+02 -.299E+02 -.964E+02 0.164E+02 0.312E+02 0.227E+01 0.353E+01 -.263E+01 0.696E-05 -.841E-04 0.482E-04
0.489E+02 0.458E+02 0.405E+02 -.536E+02 -.472E+02 -.404E+02 0.538E+01 0.149E+01 -.834E+00 0.110E-04 0.110E-05 -.384E-04
-.998E+02 -.143E+02 0.351E+02 0.106E+03 0.163E+02 -.355E+02 -.593E+01 -.157E+01 0.572E-01 -.775E-04 0.315E-04 -.434E-04
0.833E+02 0.937E+02 0.350E+02 -.878E+02 -.983E+02 -.329E+02 0.361E+01 0.456E+01 -.209E+01 0.454E-04 -.286E-04 -.367E-04
0.905E+02 0.785E+02 0.472E+02 -.967E+02 -.785E+02 -.487E+02 0.599E+01 -.264E+00 0.998E+00 0.441E-04 0.224E-04 0.305E-04
-.512E+02 -.488E+02 0.596E+02 0.550E+02 0.527E+02 -.618E+02 -.370E+01 -.439E+01 0.197E+01 -.427E-04 -.692E-04 -.464E-05
-.604E+02 0.486E+02 0.485E+02 0.645E+02 -.492E+02 -.473E+02 -.583E+01 0.223E+00 -.145E+01 -.258E-04 -.734E-04 -.507E-04
0.133E+02 -.472E+02 0.393E+02 -.170E+02 0.522E+02 -.381E+02 0.377E+01 -.463E+01 -.129E+01 -.555E-04 -.418E-05 0.732E-04
0.427E+02 -.521E+02 0.431E+02 -.448E+02 0.546E+02 -.465E+02 0.246E+01 -.287E+01 0.384E+01 -.930E-05 -.690E-04 0.810E-04
-.439E+01 0.789E+02 -.642E+01 0.704E+01 -.830E+02 0.544E+01 -.316E+01 0.443E+01 0.102E+01 0.778E-04 -.393E-04 0.521E-04
-.117E+02 0.804E+02 -.770E+01 0.148E+02 -.839E+02 0.122E+02 -.301E+01 0.313E+01 -.430E+01 0.689E-04 -.556E-04 0.101E-04
0.162E+02 0.567E+02 -.872E+02 -.161E+02 -.583E+02 0.890E+02 0.402E+00 0.326E+01 -.392E+01 0.113E-04 -.400E-04 0.528E-04
0.161E+02 0.390E+01 0.190E+02 -.156E+02 -.533E+01 -.237E+02 -.579E+00 0.156E+01 0.523E+01 0.297E-04 -.319E-04 0.329E-04
-----------------------------------------------------------------------------------------------
-.433E+02 0.189E+02 0.261E+02 0.366E-11 0.123E-11 -.400E-11 0.433E+02 -.190E+02 -.261E+02 0.338E-02 0.421E-03 0.186E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59836 3.21830 3.77905 -95.869358 42.181475 -22.859034
2.16931 4.35860 2.88240 -0.694676 4.808639 -4.559843
0.88666 4.92337 3.24971 1.091527 1.273486 -2.275525
0.23896 4.22176 4.51344 106.867335 -23.676994 -62.748357
0.34398 6.03334 2.50105 2.000341 0.429424 -1.721040
1.05687 6.68905 1.35114 -1.300043 -3.515060 4.473985
2.36738 6.07135 0.96286 -11.518938 -7.955436 18.030170
2.92159 5.05992 1.72690 -1.512054 -3.255423 3.863489
2.80198 6.59287 0.05331 12.546995 8.488353 -22.519164
0.53292 7.95689 0.73416 166.649527 -123.140867 52.766639
2.06287 9.24772 13.76319 3.669006 2.760232 1.326879
1.22291 9.83594 12.78260 5.514870 2.727942 2.255909
1.75313 10.64676 11.63409 -1.864515 -0.376821 1.515628
2.98876 11.28652 11.43112 1.550741 -3.084953 6.241340
4.10306 10.68857 12.52077 -3.848112 3.851784 -3.139658
3.82585 9.93278 13.54079 -8.953735 1.869327 -1.859218
2.52388 12.32060 9.38894 -3.897063 0.877023 0.686453
2.74220 12.45068 8.02100 1.863771 0.083003 -0.590974
1.75600 12.79179 7.08851 -2.595379 0.616240 -0.330253
0.34086 12.99295 7.48898 1.589911 0.315499 -2.380529
0.19277 12.80208 8.82246 -2.425989 0.511935 1.718806
1.13320 12.51357 9.76609 2.683373 0.573459 0.300265
14.14800 13.79804 5.05561 -75.000788 -6.262595 48.886849
12.67239 14.06246 4.74669 -5.252182 0.011024 1.394079
11.82468 13.70765 6.03657 -9.686426 6.126574 -18.396458
12.66242 13.39059 6.86392 14.344186 3.267378 -22.769188
10.28685 13.87230 5.84245 5.168402 2.060328 -4.523013
9.67187 14.31303 4.62143 4.968968 -0.191841 1.090266
10.51853 0.04948 3.42269 3.366254 -5.035686 9.532105
11.98526 14.55425 3.60779 0.078858 0.447127 -1.212759
9.71391 0.59089 2.54160 -6.558530 -2.682448 6.148122
8.18111 14.43650 4.47959 69.399732 25.042207 -52.859815
7.03265 0.96290 2.55588 1.265230 1.821446 -0.376690
5.76006 0.66003 3.14122 0.249205 0.306732 -0.372114
4.59189 1.20514 2.66976 -0.040027 0.474974 0.673785
4.62074 2.29132 1.61581 -15.112665 -8.692512 9.851900
5.64810 2.56497 1.16797 18.223968 5.342230 -8.744752
6.94487 1.90240 1.48529 -0.231847 0.528650 1.468668
2.29295 2.31772 0.73323 -3.349696 -4.720113 -2.537542
1.15845 2.99244 0.27473 -0.683339 0.482698 -0.222406
0.15145 2.34080 14.21762 0.864591 -2.180190 -0.283843
0.29615 0.94092 13.78802 -0.333392 0.909646 0.116050
1.45494 0.29557 14.32802 -1.271103 -0.464935 -0.283197
2.34034 0.94585 0.47848 -1.184202 -2.267392 -0.469741
14.34605 13.62262 12.32497 -47.873717 42.541383 -10.806866
13.11132 13.48010 11.34929 -1.539183 2.781508 1.411146
12.21816 14.65198 11.44729 -0.676104 -3.930810 -2.936619
12.63018 1.04739 12.43279 45.487293 -105.114595 -37.519419
11.00735 14.57952 10.56133 0.469596 4.940466 4.019370
10.60244 13.63178 9.76342 4.287932 -7.760910 -2.178667
11.67688 12.39283 9.67743 -2.325884 2.709813 2.595890
12.85586 12.36931 10.56015 -4.197045 0.250624 -1.863118
11.34309 11.38673 8.33383 -153.654689 182.570760 78.929887
9.52856 13.44969 8.64357 89.952942 -60.897676 22.081746
9.39717 11.59444 6.64849 -6.542043 3.146866 9.250426
7.88638 11.45021 6.56410 3.602934 4.118523 5.074253
7.27884 10.65720 5.73337 -10.332626 4.661952 6.743375
7.80068 9.98543 4.90139 9.957394 -8.295443 -9.972805
9.32436 10.44186 4.83496 -4.491517 -6.977048 -5.830738
9.98586 11.29159 5.60075 5.370149 0.321597 -6.492798
7.24048 8.85148 2.30117 42.458735 8.248472 22.470344
6.38684 8.65912 1.78721 -35.668265 -7.408948 -23.956068
6.58228 8.68698 0.35962 1.015427 2.866612 -5.251962
7.80466 8.99680 14.18958 -7.859352 -0.532142 -3.685270
8.73132 9.34920 0.30146 6.645294 5.359370 -26.758931
8.70566 9.21305 1.37355 0.897096 -3.277959 34.205335
7.39989 7.68021 11.41117 1.047016 -3.482507 230.915464
7.39738 7.70129 10.67752 -0.392172 2.287562 -231.790598
8.47741 8.73802 10.51477 3.391097 1.234022 -8.423972
8.87261 9.46590 11.84389 -74.971254 -77.107464 -57.362566
9.04078 8.95404 9.21578 -2.316275 -2.016466 0.745142
8.61598 8.26163 7.92753 -9.046059 -2.353359 43.672519
7.52816 7.24732 8.07713 -0.026922 0.500200 7.892945
7.05369 6.94464 9.30700 1.982364 1.246820 -1.620313
7.03619 6.52839 6.88429 65.345506 70.605936 15.726068
8.75089 8.22322 6.89962 7.170359 2.806408 -41.054082
8.04141 6.75092 4.58455 2.096416 0.384455 0.012411
6.96171 6.13097 4.08552 0.283245 -1.963407 -3.894580
6.86445 5.76741 2.71326 4.373620 1.649650 1.772580
7.98695 6.13987 1.81645 -8.118303 -4.329052 -0.728877
9.07453 6.63651 2.21044 3.568139 -0.115113 0.308864
9.13456 6.82411 3.54085 0.433550 -0.602548 5.612041
6.65635 6.49540 0.10019 -16.272892 -15.244918 38.243209
5.47489 6.71579 0.79047 -2.770685 1.660745 -9.885591
4.45433 7.56836 0.26116 -0.652310 -2.221602 -1.520181
4.29420 8.03345 13.18856 -7.222890 -3.410110 2.157151
5.48258 8.15325 12.83378 11.002838 -1.829921 -4.019850
6.81946 6.88628 13.87887 8.048256 20.213397 -53.395818
3.32636 8.87092 10.97853 9.602274 -1.450291 3.923232
2.08275 8.94529 10.69098 -10.974494 2.017810 -5.390702
1.17546 8.00515 11.44837 -9.278915 9.583530 -15.746876
1.82730 7.48521 12.26191 8.124176 -11.672123 14.188918
14.48809 7.80445 10.96096 1.466817 0.809547 -1.171677
14.07010 8.25986 9.70595 1.492099 1.469286 0.268207
0.16790 9.25662 8.91007 2.153735 -1.002670 3.154524
1.46103 9.61081 9.35479 -1.494585 -2.850863 2.218952
14.29854 9.69116 7.61060 -21.125941 -51.191221 53.535157
12.78063 7.85426 8.92016 65.576090 55.030844 -21.447012
12.20804 8.64279 6.60715 1.190465 -1.208691 -0.403151
11.39861 7.54206 6.60136 -2.543037 2.910506 -8.487478
10.32221 7.51127 5.54753 5.670698 3.703486 0.015009
10.15513 8.81385 4.35153 9.591399 2.263129 14.231845
11.54352 9.45211 4.43013 -11.364338 -0.443709 -14.741247
12.19250 9.58833 5.38025 10.692231 0.003105 14.707551
8.44607 10.55842 3.06723 -2.334952 -0.410833 2.448592
9.35576 11.48064 2.46273 23.109652 -66.035980 44.719748
9.09922 12.20803 1.96002 -24.932078 67.111253 -45.476421
7.45433 12.61234 1.76079 5.666412 2.725278 -2.240420
6.69007 11.76985 2.44930 -9.227762 17.151529 -9.739238
6.90054 10.81794 3.02277 8.593468 -18.306689 12.222959
8.08038 14.57975 0.18763 -48.727921 1.740031 3.410514
7.14126 0.79096 14.25849 -6.109366 2.529828 -2.445137
5.67156 0.35692 14.45943 4.152607 3.174967 -3.141149
5.57348 13.93197 0.74676 53.969951 35.487532 -24.490067
4.70229 1.21015 13.86814 -0.728317 0.428166 -1.849687
4.83632 2.46317 13.08500 5.595892 -3.963907 2.257281
6.31591 2.90296 12.95771 -3.933296 -1.256050 -0.280010
7.36150 2.18109 13.44213 -0.371830 -4.075623 1.414559
6.38192 4.22010 12.15668 -65.423566 -44.867897 21.191938
3.80210 3.28942 12.48568 96.253857 3.539580 7.847651
4.29550 5.46156 11.06863 -2.399360 -1.793284 0.074967
2.90412 5.56143 10.65907 0.378954 -0.656084 -0.389044
2.41979 6.58226 9.83065 0.717022 -2.038207 -0.279846
3.27062 7.58741 9.33306 0.551651 -2.744739 -0.329101
4.58607 7.58776 9.70769 0.701035 -2.975949 0.062455
4.95011 6.54231 10.56698 2.155333 1.023024 -1.302199
2.95326 8.20279 7.10770 0.388554 -1.134334 -3.330153
2.28319 8.93599 6.08880 0.861540 -1.011849 0.039204
2.48794 8.52349 4.74775 -1.166845 1.757130 0.696868
3.28333 7.45332 4.44059 0.133104 -0.414238 -1.663181
3.90008 6.75345 5.43850 0.741214 -0.951906 1.560276
3.75689 7.13235 6.79222 0.303288 -1.031162 -2.945201
1.44888 3.23258 4.61952 -4.329452 -3.546566 5.548948
2.11324 8.48335 0.19133 -0.845628 0.517911 -2.461529
13.93129 13.34648 6.60934 9.652553 -0.296741 -3.911621
8.26988 0.43477 3.05204 -2.426752 0.531785 -0.465311
14.04470 0.27208 12.88112 2.445166 1.558170 2.405756
10.03272 12.10293 7.82835 -1.402466 -1.178521 -0.421066
8.11979 9.13982 12.43927 -44.725121 -22.821768 31.499531
7.86241 7.24258 6.04911 3.910569 1.985479 -5.433775
3.42532 7.85450 12.08687 -4.399394 0.192256 1.260914
13.11495 8.62606 7.65434 -1.537226 1.820741 -3.584503
7.14664 13.66296 0.97328 -1.054308 -2.573858 1.136414
4.84324 4.40457 11.87561 -1.307107 2.423869 -2.680886
3.39856 11.92875 10.39875 1.419601 1.693558 -2.288684
3.36849 2.90586 3.97786 98.474355 -40.956176 24.408137
14.22959 4.39067 4.91536 -105.525796 23.604660 61.373035
3.77649 6.00267 13.70478 -4.071915 1.039837 3.042034
14.65042 8.39060 0.54122 -167.422759 122.605192 -53.247084
3.37942 2.62156 1.28507 3.140417 6.016238 2.013946
0.17418 13.86320 4.56709 75.274211 6.376047 -49.229150
12.36577 13.22355 7.80811 -11.657059 -6.506541 40.445530
10.03407 1.15622 1.63565 2.926242 7.279240 -10.527967
7.51924 14.18546 5.00234 -68.301866 -24.874298 52.405793
6.94024 8.51152 4.17390 2.358483 5.233359 -0.703422
0.32384 13.00595 12.47755 46.334695 -41.211537 11.329210
12.30586 1.77741 12.68750 -45.196923 103.793123 36.828201
11.79454 10.85946 8.11204 153.551880 -181.994814 -77.916794
8.83914 13.92147 8.49037 -90.398271 60.982142 -21.058885
7.67882 5.99426 0.46596 11.528518 -6.684737 6.710664
6.01824 6.42368 12.34056 1.288020 5.131263 4.230034
9.46771 9.97568 12.05025 117.097601 98.378766 33.105224
6.45294 5.89905 6.75183 -67.018691 -72.820367 -14.725751
9.53575 9.33803 6.56761 -0.554795 -2.950813 -0.429961
9.61537 8.38850 3.44234 -5.600410 1.200110 -11.133047
4.42620 9.52035 10.69011 -2.345663 0.120880 0.138419
1.25327 6.52841 13.01627 2.464514 2.129482 -0.627177
14.56557 10.29808 6.99568 20.366714 49.908124 -52.061710
12.14149 7.29523 9.16485 -64.207618 -54.962102 22.972620
2.93444 8.43858 8.37857 -1.561325 3.195596 1.583327
9.03278 -0.15521 0.09467 50.068456 -3.298509 -4.884762
4.84154 13.46935 1.03932 -54.529867 -36.021848 23.051354
7.10336 4.69342 11.93118 66.302758 42.541186 -21.850214
2.93740 3.25383 12.41586 -96.351764 -3.214301 -8.251382
14.07713 6.44507 2.77568 -0.255133 0.090684 0.193261
3.83707 4.58980 1.37648 0.021834 0.569810 0.108987
0.31737 9.43754 12.73973 -4.327935 -0.787908 -0.361215
0.98357 10.95163 10.90641 0.160016 -0.812840 1.025867
5.07011 10.86100 12.32731 3.649416 1.376781 -1.055738
4.37606 9.38218 14.07943 4.116611 -1.573209 5.534343
3.76644 12.29358 7.63251 -0.338299 0.035350 0.074724
1.94594 12.90967 6.01793 0.631103 -0.165390 0.212828
13.86314 12.88315 9.21494 1.075009 0.385590 -0.663995
0.89942 12.42406 10.85456 -0.026588 0.792024 -1.696054
9.74492 13.61993 6.62628 -2.375433 -0.404075 2.653882
12.60765 0.13335 2.72313 -0.330223 -0.084653 0.405787
5.74612 14.63988 3.92096 -0.445007 -0.551029 0.688975
3.64997 0.95668 3.25066 1.068951 -0.016606 -1.161707
5.71249 3.07873 0.14242 -0.000926 0.090177 2.185210
7.83386 1.98102 0.82019 -0.567823 1.453232 1.534488
1.01307 4.04539 0.47332 -0.085277 0.183595 -0.033872
13.95079 2.85789 13.92627 -0.012211 0.533241 0.025206
1.60452 13.94710 14.06212 0.203847 0.081783 0.250352
3.23485 0.36599 0.85430 -1.584326 0.526977 0.047343
10.28528 0.73450 10.67792 0.615006 -0.140548 -0.046564
13.51334 11.54664 10.38375 0.533106 -0.731667 0.622919
7.36217 12.07770 7.29484 -0.251840 -0.362223 -0.070755
6.19500 10.51821 5.71781 -0.652459 0.545945 0.775007
9.90134 9.99044 3.64015 -2.590280 1.892421 1.833415
11.04147 11.28676 5.39396 0.235495 0.907866 0.305083
5.46936 8.32325 2.11658 -2.341656 0.222865 0.665930
5.68956 8.47087 14.43216 0.985812 1.337099 1.009482
9.61256 9.72878 14.49276 0.904948 0.333242 0.119683
9.66074 9.44981 2.08175 -2.609452 -1.251104 -2.604044
9.83565 9.67582 9.10504 0.080207 0.319882 0.383518
6.25359 6.22733 9.41224 0.875124 -0.323833 -0.500205
6.18792 5.94060 4.70625 -2.487451 -0.666420 1.417730
6.03892 5.27520 2.36689 -1.652729 -1.596435 -0.648003
9.88662 6.99328 1.63172 0.666015 0.100296 -0.818200
10.18363 7.27351 3.89039 0.760774 -5.781304 1.051124
5.36400 6.58491 1.67965 -1.334865 -1.957005 9.844516
3.54159 7.95714 0.70620 0.525677 1.811868 1.207079
5.86027 8.73663 11.95418 -0.650279 -0.356828 1.363633
7.94757 7.09244 13.10816 -3.231410 -0.842796 2.790612
13.87315 7.22422 11.60706 -0.652985 -0.789640 0.332281
2.05679 10.37893 8.95582 0.350410 0.597776 -0.744049
11.04562 6.97445 7.29052 -0.836013 -3.901824 4.963252
9.57917 6.82018 5.45519 -0.551767 -1.956489 1.215162
11.24922 10.39556 3.68931 2.546087 -1.410086 0.700583
12.93842 10.35819 5.41160 0.572417 0.540301 0.167140
10.48742 10.91426 2.60330 -1.441834 1.986212 -0.578716
9.69939 12.94901 1.54754 0.857734 1.399775 -1.429035
5.63061 11.97039 2.49858 -0.977869 0.853086 -0.649516
6.33028 10.02353 3.64530 -0.006951 1.989933 -1.266825
3.66016 0.92494 14.05387 0.645438 0.027901 -0.771939
8.39271 2.46769 13.42464 0.662843 0.515176 -0.326789
2.26620 4.77557 11.00652 -0.917823 -0.072389 0.015990
1.36297 6.62925 9.63250 -0.273494 -0.324394 -0.543672
5.26600 8.34562 9.33777 0.041952 -0.432979 -0.223565
6.00768 6.51308 10.80338 -1.659358 -0.329118 -0.170533
1.62276 9.74626 6.32433 0.109021 0.419017 -0.047209
1.97653 9.11473 3.95425 0.317713 -0.428535 0.395337
4.53613 5.87722 5.21941 -0.512414 0.376647 0.041213
4.28047 6.59497 7.55900 0.105863 -0.309763 0.245778
1.38152 2.50966 5.47393 0.508847 1.696043 -2.140229
3.40876 7.14506 3.38625 -0.084404 0.131002 0.452136
-----------------------------------------------------------------------------------
total drift: -0.011209 -0.028638 0.005832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1267.8800522161 eV
energy without entropy= -1267.7618387742 energy(sigma->0) = -1267.84064774
d Force =-0.5492481E+03[-0.138E+04, 0.280E+03] d Energy =-0.2672812E+03-0.282E+03
d Force = 0.1263496E+04[-0.194E+04, 0.446E+04] d Ewald = 0.1431675E+04-0.168E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 267.281166 1 .order 549.248069 -279.531397 1378.027536
(g-gl).g = 0.280E+03 g.g = 0.280E+03 gl.gl = 0.000E+00
g(Force) = 0.280E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.16864 (harmonic = 0.16864) maximal distance =0.11835013
next E = -1558.731361 (d E = -23.57014)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) :-0.9941513E+02 (-0.2837924E+04)
number of electron 829.9999873 magnetization
augmentation part 31.9599621 magnetization
free energy = -0.136729517633E+04 energy without entropy= -0.136726441716E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) :-0.2516538E+03 (-0.3185321E+03)
number of electron 829.9999849 magnetization
augmentation part 37.3922580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
0.6873
free energy = -0.161894899538E+04 energy without entropy= -0.161892070358E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) : 0.4040734E+02 (-0.3216272E+02)
number of electron 829.9999856 magnetization
augmentation part 35.5301552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9057
0.9057 0.9057
free energy = -0.157854166024E+04 energy without entropy= -0.157851904032E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) : 0.6964931E+00 (-0.9782460E+01)
number of electron 829.9999879 magnetization
augmentation part 34.3942736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
1.0247 1.0247 0.4820
free energy = -0.157784516715E+04 energy without entropy= -0.157794021142E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) : 0.2466833E+01 (-0.1946268E+01)
number of electron 829.9999868 magnetization
augmentation part 34.4629820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
1.3783 1.3783 0.5999 0.5999
free energy = -0.157537833443E+04 energy without entropy= -0.157535238302E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1335
total energy-change (2. order) : 0.6317695E+00 (-0.9225653E+00)
number of electron 829.9999872 magnetization
augmentation part 34.5450898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
2.2365 1.1205 0.7953 0.7953 0.3975
free energy = -0.157474656494E+04 energy without entropy= -0.157470248506E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) : 0.1353167E+01 (-0.7535754E+00)
number of electron 829.9999876 magnetization
augmentation part 34.1913983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9998
2.3593 1.0580 0.8537 0.8537 0.4969 0.3771
free energy = -0.157339339837E+04 energy without entropy= -0.157335327965E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) : 0.1742607E+00 (-0.2731003E+00)
number of electron 829.9999874 magnetization
augmentation part 34.1744670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
2.3524 1.0238 0.9436 0.9436 0.5042 0.5042 0.3844
free energy = -0.157321913765E+04 energy without entropy= -0.157314197267E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.6833601E-03 (-0.3808050E-01)
number of electron 829.9999874 magnetization
augmentation part 34.1624217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
2.3502 1.1427 1.1427 0.8986 0.6276 0.6276 0.3784 0.4499
free energy = -0.157321845429E+04 energy without entropy= -0.157309767337E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) : 0.1158450E-02 (-0.1119325E-01)
number of electron 829.9999874 magnetization
augmentation part 34.1875290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
2.3549 1.9488 1.1547 0.7674 0.7674 0.7830 0.5237 0.3763 0.4474
free energy = -0.157321729584E+04 energy without entropy= -0.157312076096E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.7860392E-02 (-0.5865283E-02)
number of electron 829.9999874 magnetization
augmentation part 34.2067624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0124
2.4702 1.8678 1.3066 0.9668 0.8009 0.8009 0.5983 0.5254 0.3762 0.4112
free energy = -0.157322515623E+04 energy without entropy= -0.157310942113E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) :-0.5125027E-02 (-0.1843509E-02)
number of electron 829.9999874 magnetization
augmentation part 34.2045364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
2.5319 1.6588 1.6588 0.7764 0.7764 0.8919 0.8529 0.6539 0.4820 0.3817
0.3963
free energy = -0.157323028126E+04 energy without entropy= -0.157312411728E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) :-0.5210956E-02 (-0.5513714E-03)
number of electron 829.9999874 magnetization
augmentation part 34.2049663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
2.5784 1.8400 1.6226 0.9942 0.9942 0.7850 0.7850 0.5856 0.5856 0.4521
0.3859 0.3920
free energy = -0.157323549221E+04 energy without entropy= -0.157312994641E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.4565040E-02 (-0.3243192E-03)
number of electron 829.9999874 magnetization
augmentation part 34.2067772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
2.5826 1.9137 1.9137 1.0970 1.0970 0.7852 0.7852 0.7150 0.7150 0.4847
0.4174 0.3876 0.3876
free energy = -0.157324005725E+04 energy without entropy= -0.157313138297E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.4961583E-02 (-0.1569199E-03)
number of electron 829.9999874 magnetization
augmentation part 34.2054591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
2.5979 2.3435 1.5409 1.5409 1.0904 0.7794 0.7794 0.7829 0.7829 0.6547
0.4643 0.4298 0.3829 0.3829
free energy = -0.157324501883E+04 energy without entropy= -0.157313733302E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.4649764E-02 (-0.1086384E-03)
number of electron 829.9999874 magnetization
augmentation part 34.2052202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
3.0490 2.4857 1.7028 1.7028 0.9916 0.9916 0.9675 0.7694 0.7694 0.6276
0.6276 0.4532 0.4308 0.3833 0.3833
free energy = -0.157324966860E+04 energy without entropy= -0.157314180789E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.3028192E-02 (-0.7382834E-04)
number of electron 829.9999874 magnetization
augmentation part 34.2062805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
3.5350 2.5633 1.7967 1.7967 1.1156 1.1156 0.8001 0.8001 0.7876 0.7876
0.6761 0.5976 0.4559 0.4304 0.3826 0.3826
free energy = -0.157325269679E+04 energy without entropy= -0.157314490731E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) :-0.1309041E-02 (-0.2743646E-04)
number of electron 829.9999874 magnetization
augmentation part 34.2058713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
4.4163 2.5865 1.9192 1.9192 1.2146 1.2146 0.9355 0.9355 0.7788 0.7788
0.6758 0.6758 0.5846 0.4566 0.4302 0.3826 0.3826
free energy = -0.157325400583E+04 energy without entropy= -0.157314636273E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5815415E-03 (-0.1016169E-04)
number of electron 829.9999874 magnetization
augmentation part 34.2056743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
5.2409 2.6208 2.0704 2.0704 1.2858 1.0954 1.0572 1.0572 0.7982 0.7982
0.7426 0.7426 0.6175 0.6000 0.4555 0.4307 0.3827 0.3827
free energy = -0.157325458737E+04 energy without entropy= -0.157314685754E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.1987686E-03 (-0.2925145E-05)
number of electron 829.9999874 magnetization
augmentation part 34.2055421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
5.8203 2.5786 2.4294 1.8928 1.5033 1.1733 1.1733 0.9197 0.8780 0.8780
0.7761 0.7761 0.6800 0.6800 0.5724 0.4559 0.4307 0.3826 0.3826
free energy = -0.157325478614E+04 energy without entropy= -0.157314706797E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6808735E-04 (-0.7491988E-06)
number of electron 829.9999874 magnetization
augmentation part 34.2056242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
6.1761 2.8153 2.5296 1.9379 1.9379 1.1992 1.1992 0.9640 0.9640 0.9446
0.7880 0.7880 0.7176 0.7176 0.6778 0.5766 0.4559 0.4307 0.3827 0.3827
free energy = -0.157325485423E+04 energy without entropy= -0.157314715590E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.3104890E-04 (-0.6705963E-06)
number of electron 829.9999874 magnetization
augmentation part 34.2056792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
6.3974 2.9709 2.5526 2.0549 2.0549 1.1556 1.1556 1.0949 1.0949 0.9197
0.9197 0.7831 0.7831 0.7215 0.6992 0.6992 0.5747 0.4559 0.4307 0.3827
0.3827
free energy = -0.157325488528E+04 energy without entropy= -0.157314718475E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.6184986E-05 (-0.1677394E-06)
number of electron 829.9999874 magnetization
augmentation part 34.2056792 magnetization
free energy = -0.157325489146E+04 energy without entropy= -0.157314716759E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.6080 2 -55.5729 3 -55.4869 4 -57.4296 5 -55.5216
6 -55.8234 7 -55.9762 8 -55.5672 9 -59.4753 10 -57.9346
11 -57.7793 12 -56.5412 13 -56.3244 14 -57.5620 15 -56.2758
16 -56.5017 17 -56.3704 18 -55.0646 19 -54.9283 20 -55.9969
21 -54.6248 22 -54.7021 23 -57.3044 24 -55.2152 25 -55.0517
26 -57.4677 27 -54.8629 28 -54.9561 29 -55.1466 30 -55.1758
31 -56.9626 32 -57.0971 33 -55.9460 34 -54.3035 35 -54.8806
36 -55.8115 37 -54.7106 38 -54.9438 39 -55.9567 40 -54.5501
41 -54.3991 42 -55.6151 43 -54.4261 44 -54.5341 45 -57.5677
46 -55.2861 47 -54.9282 48 -57.2999 49 -54.9189 50 -55.1166
51 -56.5333 52 -54.9130 53 -57.8933 54 -57.3619 55 -56.3624
56 -55.2527 57 -55.3627 58 -57.5949 59 -56.7171 60 -55.4795
61 -57.6033 62 -55.2320 63 -56.7153 64 -56.7085 65 -55.2899
66 -55.8142 67 -58.7021 68 -55.8249 69 -55.4247 70 -57.1995
71 -55.2603 72 -55.2687 73 -55.2019 74 -55.0878 75 -57.3301
76 -57.9324 77 -56.2958 78 -54.6567 79 -54.6572 80 -56.2144
81 -54.7614 82 -55.8605 83 -57.2357 84 -56.0277 85 -57.9708
86 -59.0879 87 -58.1188 88 -57.6104 89 -58.7578 90 -56.7019
91 -56.1865 92 -58.9157 93 -55.1618 94 -55.3336 95 -55.1435
96 -55.9758 97 -57.4091 98 -57.2507 99 -56.0099 100 -55.2057
101 -56.7915 102 -58.4064 103 -56.0895 104 -54.9780 105 -58.3581
106 -56.1402 107 -55.1557 108 -56.5137 109 -54.7284 110 -55.7118
111 -57.0379 112 -56.1440 113 -55.3825 114 -57.3580 115 -54.9104
116 -55.1533 117 -55.6217 118 -55.2961 119 -57.8047 120 -57.4524
121 -56.2562 122 -54.9736 123 -55.0592 124 -56.4994 125 -55.2503
126 -55.0591 127 -56.2011 128 -54.4931 129 -54.6415 130 -54.5701
131 -54.5683 132 -54.5605 133 -70.5016 134 -71.6509 135 -70.8863
136 -70.6418 137 -70.5376 138 -70.4946 139 -71.2480 140 -71.3205
141 -73.1745 142 -70.6405 143 -70.9719 144 -70.9241 145 -77.8915
146 -76.6191 147 -75.9503 148 -78.9599 149 -76.4540 150 -77.4737
151 -75.8537 152 -78.0511 153 -76.4314 154 -75.6484 155 -77.7474
156 -76.2497 157 -75.8557 158 -76.0310 159 -75.8762 160 -77.9984
161 -79.3991 162 -75.5204 163 -75.8410 164 -78.5760 165 -78.6640
166 -77.3972 167 -77.7401 168 -76.0353 169 -75.7739 170 -78.0883
171 -76.8941 172 -75.7528 173 -76.4166 174 -75.9783 175 -38.4188
176 -38.6326 177 -39.4599 178 -39.5832 179 -39.2487 180 -41.1666
181 -38.1656 182 -37.8682 183 -38.4320 184 -38.3577 185 -38.4179
186 -37.9732 187 -37.4343 188 -37.9970 189 -38.3763 190 -39.0642
191 -37.8836 192 -37.4217 193 -37.4335 194 -37.8105 195 -37.7323
196 -38.3832 197 -38.0968 198 -38.5837 199 -42.8274 200 -39.1008
201 -39.2259 202 -42.0497 203 -38.3710 204 -40.8344 205 -38.2369
206 -38.9573 207 -37.9682 208 -38.4675 209 -38.3672 210 -40.5038
211 -39.6911 212 -41.5100 213 -41.0604 214 -40.6427 215 -38.2766
216 -38.7952 217 -38.3575 218 -40.3789 219 -40.1099 220 -38.2722
221 -40.1054 222 -38.3066 223 -37.8895 224 -38.9178 225 -38.4209
226 -38.2716 227 -37.8574 228 -38.2823 229 -38.5690 230 -39.9110
231 -37.6733 232 -37.8390 233 -37.7864 234 -37.8079 235 -39.9096
236 -38.0238
E-fermi : 0.3395 XC(G=0): -6.6469 alpha+bet : -5.7380
Fermi energy: 0.3394941156
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.8260 2.00000
2 -26.5517 2.00000
3 -26.0337 2.00000
4 -25.1637 2.00000
5 -24.5020 2.00000
6 -24.3334 2.00000
7 -23.8180 2.00000
8 -23.3494 2.00000
9 -23.0566 2.00000
10 -22.8795 2.00000
11 -22.7831 2.00000
12 -22.6027 2.00000
13 -22.5427 2.00000
14 -21.9778 2.00000
15 -21.9301 2.00000
16 -21.9197 2.00000
17 -21.8466 2.00000
18 -21.8307 2.00000
19 -21.6663 2.00000
20 -21.5933 2.00000
21 -21.5890 2.00000
22 -21.4136 2.00000
23 -21.3011 2.00000
24 -21.2948 2.00000
25 -21.2823 2.00000
26 -21.2725 2.00000
27 -21.2088 2.00000
28 -21.1517 2.00000
29 -21.0869 2.00000
30 -21.0676 2.00000
31 -21.0353 2.00000
32 -20.8416 2.00000
33 -20.5916 2.00000
34 -20.3537 2.00000
35 -19.9938 2.00000
36 -19.9465 2.00000
37 -19.7471 2.00000
38 -19.5869 2.00000
39 -19.5023 2.00000
40 -19.4527 2.00000
41 -19.1402 2.00000
42 -19.0180 2.00000
43 -18.7500 2.00000
44 -18.7363 2.00000
45 -18.6962 2.00000
46 -18.6321 2.00000
47 -18.5982 2.00000
48 -18.5873 2.00000
49 -18.4720 2.00000
50 -18.3243 2.00000
51 -18.2307 2.00000
52 -17.9804 2.00000
53 -17.9481 2.00000
54 -17.7677 2.00000
55 -17.6951 2.00000
56 -17.6282 2.00000
57 -17.4556 2.00000
58 -17.2813 2.00000
59 -17.2003 2.00000
60 -17.0880 2.00000
61 -17.0578 2.00000
62 -17.0019 2.00000
63 -16.9928 2.00000
64 -16.8779 2.00000
65 -16.7771 2.00000
66 -16.6289 2.00000
67 -16.4733 2.00000
68 -16.4316 2.00000
69 -16.2505 2.00000
70 -16.1760 2.00000
71 -16.0871 2.00000
72 -15.9967 2.00000
73 -15.8899 2.00000
74 -15.7669 2.00000
75 -15.7551 2.00000
76 -15.6876 2.00000
77 -15.5423 2.00000
78 -15.4308 2.00000
79 -15.3339 2.00000
80 -15.2099 2.00000
81 -15.1867 2.00000
82 -15.1416 2.00000
83 -15.0658 2.00000
84 -15.0465 2.00000
85 -14.9525 2.00000
86 -14.8115 2.00000
87 -14.8018 2.00000
88 -14.7704 2.00000
89 -14.6974 2.00000
90 -14.6499 2.00000
91 -14.5281 2.00000
92 -14.4655 2.00000
93 -14.4451 2.00000
94 -14.3772 2.00000
95 -14.3217 2.00000
96 -14.2441 2.00000
97 -14.2414 2.00000
98 -14.1882 2.00000
99 -14.1246 2.00000
100 -14.0325 2.00000
101 -14.0222 2.00000
102 -13.8807 2.00000
103 -13.7742 2.00000
104 -13.6320 2.00000
105 -13.5642 2.00000
106 -13.4013 2.00000
107 -13.2710 2.00000
108 -13.2321 2.00000
109 -13.1252 2.00000
110 -12.9719 2.00000
111 -12.8836 2.00000
112 -12.7919 2.00000
113 -12.7351 2.00000
114 -12.6356 2.00000
115 -12.5394 2.00000
116 -12.4716 2.00000
117 -12.4050 2.00000
118 -12.3199 2.00000
119 -12.2467 2.00000
120 -12.2045 2.00000
121 -12.0049 2.00000
122 -11.9849 2.00000
123 -11.8839 2.00000
124 -11.8623 2.00000
125 -11.7993 2.00000
126 -11.6932 2.00000
127 -11.6522 2.00000
128 -11.6176 2.00000
129 -11.4999 2.00000
130 -11.4405 2.00000
131 -11.4257 2.00000
132 -11.3772 2.00000
133 -11.3389 2.00000
134 -11.3005 2.00000
135 -11.2722 2.00000
136 -11.2310 2.00000
137 -11.2136 2.00000
138 -11.1581 2.00000
139 -11.0281 2.00000
140 -10.9301 2.00000
141 -10.8959 2.00000
142 -10.8100 2.00000
143 -10.8031 2.00000
144 -10.7867 2.00000
145 -10.7496 2.00000
146 -10.6514 2.00000
147 -10.6019 2.00000
148 -10.5911 2.00000
149 -10.4907 2.00000
150 -10.4693 2.00000
151 -10.4349 2.00000
152 -10.3484 2.00000
153 -10.2689 2.00000
154 -10.2535 2.00000
155 -10.2058 2.00000
156 -10.1971 2.00000
157 -10.1302 2.00000
158 -10.1065 2.00000
159 -10.0169 2.00000
160 -9.9843 2.00000
161 -9.9171 2.00000
162 -9.9020 2.00000
163 -9.8532 2.00000
164 -9.8300 2.00000
165 -9.7861 2.00000
166 -9.7174 2.00000
167 -9.6767 2.00000
168 -9.6290 2.00000
169 -9.5234 2.00000
170 -9.4187 2.00000
171 -9.4065 2.00000
172 -9.3392 2.00000
173 -9.3059 2.00000
174 -9.2628 2.00000
175 -9.2474 2.00000
176 -9.2234 2.00000
177 -9.1935 2.00000
178 -9.1569 2.00000
179 -9.0840 2.00000
180 -9.0124 2.00000
181 -8.9676 2.00000
182 -8.9196 2.00000
183 -8.9015 2.00000
184 -8.7678 2.00000
185 -8.7474 2.00000
186 -8.6918 2.00000
187 -8.6623 2.00000
188 -8.6171 2.00000
189 -8.5780 2.00000
190 -8.5462 2.00000
191 -8.5028 2.00000
192 -8.3914 2.00000
193 -8.3288 2.00000
194 -8.3185 2.00000
195 -8.2363 2.00000
196 -8.2226 2.00000
197 -8.2046 2.00000
198 -8.1796 2.00000
199 -8.1010 2.00000
200 -8.0651 2.00000
201 -8.0463 2.00000
202 -8.0091 2.00000
203 -7.9459 2.00000
204 -7.9364 2.00000
205 -7.9047 2.00000
206 -7.8687 2.00000
207 -7.8363 2.00000
208 -7.8169 2.00000
209 -7.7986 2.00000
210 -7.7439 2.00000
211 -7.6982 2.00000
212 -7.6732 2.00000
213 -7.6096 2.00000
214 -7.5767 2.00000
215 -7.5621 2.00000
216 -7.5348 2.00000
217 -7.4896 2.00000
218 -7.4698 2.00000
219 -7.4268 2.00000
220 -7.3890 2.00000
221 -7.3475 2.00000
222 -7.3286 2.00000
223 -7.3166 2.00000
224 -7.2551 2.00000
225 -7.2418 2.00000
226 -7.1939 2.00000
227 -7.1813 2.00000
228 -7.1420 2.00000
229 -7.1218 2.00000
230 -7.0913 2.00000
231 -7.0601 2.00000
232 -7.0569 2.00000
233 -7.0318 2.00000
234 -7.0094 2.00000
235 -6.9616 2.00000
236 -6.9280 2.00000
237 -6.9201 2.00000
238 -6.9038 2.00000
239 -6.8906 2.00000
240 -6.8600 2.00000
241 -6.8384 2.00000
242 -6.8078 2.00000
243 -6.7880 2.00000
244 -6.7346 2.00000
245 -6.7088 2.00000
246 -6.7027 2.00000
247 -6.6570 2.00000
248 -6.6306 2.00000
249 -6.6026 2.00000
250 -6.5738 2.00000
251 -6.5542 2.00000
252 -6.5470 2.00000
253 -6.5001 2.00000
254 -6.4835 2.00000
255 -6.4540 2.00000
256 -6.4414 2.00000
257 -6.4003 2.00000
258 -6.3948 2.00000
259 -6.3806 2.00000
260 -6.3564 2.00000
261 -6.3375 2.00000
262 -6.3174 2.00000
263 -6.2944 2.00000
264 -6.2646 2.00000
265 -6.2463 2.00000
266 -6.2199 2.00000
267 -6.1948 2.00000
268 -6.1610 2.00000
269 -6.1375 2.00000
270 -6.1060 2.00000
271 -6.0961 2.00000
272 -6.0601 2.00000
273 -6.0431 2.00000
274 -6.0101 2.00000
275 -5.9912 2.00000
276 -5.9793 2.00000
277 -5.9734 2.00000
278 -5.9472 2.00000
279 -5.9187 2.00000
280 -5.8818 2.00000
281 -5.8679 2.00000
282 -5.8085 2.00000
283 -5.7807 2.00000
284 -5.7399 2.00000
285 -5.7200 2.00000
286 -5.6835 2.00000
287 -5.6686 2.00000
288 -5.6581 2.00000
289 -5.6229 2.00000
290 -5.5928 2.00000
291 -5.5737 2.00000
292 -5.5601 2.00000
293 -5.5279 2.00000
294 -5.4966 2.00000
295 -5.4757 2.00000
296 -5.4358 2.00000
297 -5.4004 2.00000
298 -5.3803 2.00000
299 -5.3294 2.00000
300 -5.3155 2.00000
301 -5.2838 2.00000
302 -5.2517 2.00000
303 -5.1794 2.00000
304 -5.1649 2.00000
305 -5.1211 2.00000
306 -5.1021 2.00000
307 -5.0789 2.00000
308 -5.0586 2.00000
309 -5.0499 2.00000
310 -5.0352 2.00000
311 -5.0121 2.00000
312 -4.9518 2.00000
313 -4.9220 2.00000
314 -4.8924 2.00000
315 -4.8569 2.00000
316 -4.8522 2.00000
317 -4.8106 2.00000
318 -4.7860 2.00000
319 -4.7684 2.00000
320 -4.7344 2.00000
321 -4.6812 2.00000
322 -4.6336 2.00000
323 -4.5804 2.00000
324 -4.5047 2.00000
325 -4.4965 2.00000
326 -4.4767 2.00000
327 -4.4243 2.00000
328 -4.3971 2.00000
329 -4.3764 2.00000
330 -4.3192 2.00000
331 -4.2822 2.00000
332 -4.2473 2.00000
333 -4.1745 2.00000
334 -4.1475 2.00000
335 -4.1114 2.00000
336 -4.0719 2.00000
337 -4.0309 2.00000
338 -3.9370 2.00000
339 -3.8931 2.00000
340 -3.8646 2.00000
341 -3.8337 2.00000
342 -3.8277 2.00000
343 -3.7337 2.00000
344 -3.6856 2.00000
345 -3.5692 2.00000
346 -3.5602 2.00000
347 -3.5049 2.00000
348 -3.4606 2.00000
349 -3.3588 2.00000
350 -3.3155 2.00000
351 -3.3018 2.00000
352 -3.2414 2.00000
353 -3.1894 2.00000
354 -3.0803 2.00000
355 -3.0286 2.00000
356 -2.9826 2.00000
357 -2.9498 2.00000
358 -2.8305 2.00000
359 -2.8036 2.00000
360 -2.7806 2.00000
361 -2.7338 2.00000
362 -2.7105 2.00000
363 -2.6844 2.00000
364 -2.6767 2.00000
365 -2.6151 2.00000
366 -2.5342 2.00000
367 -2.5263 2.00000
368 -2.4702 2.00000
369 -2.4367 2.00000
370 -2.3888 2.00000
371 -2.3675 2.00000
372 -2.3479 2.00000
373 -2.3269 2.00000
374 -2.2871 2.00000
375 -2.2529 2.00000
376 -2.2245 2.00000
377 -2.1774 2.00000
378 -2.1432 2.00000
379 -2.1067 2.00000
380 -2.0786 2.00000
381 -2.0346 2.00000
382 -2.0228 2.00000
383 -2.0039 2.00000
384 -1.9817 2.00000
385 -1.9625 2.00000
386 -1.9259 2.00000
387 -1.8964 2.00000
388 -1.8827 2.00000
389 -1.8555 2.00000
390 -1.8426 2.00000
391 -1.7726 2.00000
392 -1.7475 2.00000
393 -1.7366 2.00000
394 -1.6866 2.00000
395 -1.6355 2.00000
396 -1.6174 2.00000
397 -1.5730 2.00000
398 -1.5223 2.00000
399 -1.4745 2.00000
400 -1.3851 2.00000
401 -1.1594 2.00000
402 -1.1195 2.00000
403 -1.0593 2.00000
404 -1.0388 2.00000
405 -0.9032 2.00000
406 -0.7342 2.00000
407 -0.6736 2.00000
408 -0.6574 2.00000
409 -0.6173 2.00000
410 -0.5264 2.00000
411 -0.4079 2.00000
412 -0.2919 2.00008
413 -0.1462 2.00317
414 0.2324 1.77790
415 0.3059 1.27990
416 0.3799 0.66556
417 0.4251 0.34402
418 0.5105 -0.00553
419 0.6893 -0.03291
420 0.6974 -0.02967
421 0.8443 -0.00208
422 0.9292 -0.00025
423 0.9457 -0.00016
424 1.0141 -0.00002
425 1.0756 -0.00000
426 1.1640 -0.00000
427 1.2183 -0.00000
428 1.3233 -0.00000
429 1.4718 -0.00000
430 1.5690 -0.00000
431 1.5916 -0.00000
432 1.6385 -0.00000
433 1.7231 -0.00000
434 1.8660 -0.00000
435 1.9246 -0.00000
436 1.9794 -0.00000
437 2.0402 -0.00000
438 2.1076 -0.00000
439 2.1548 -0.00000
440 2.2611 -0.00000
441 2.3270 -0.00000
442 2.4155 -0.00000
443 2.5044 -0.00000
444 2.6356 -0.00000
445 2.7224 -0.00000
446 2.8133 -0.00000
447 2.8456 -0.00000
448 2.9157 -0.00000
449 2.9292 -0.00000
450 3.0117 -0.00000
451 3.0318 -0.00000
452 3.1135 -0.00000
453 3.1240 -0.00000
454 3.1485 -0.00000
455 3.1972 -0.00000
456 3.2918 -0.00000
457 3.3813 -0.00000
458 3.4404 -0.00000
459 3.4829 -0.00000
460 3.5221 -0.00000
461 3.5712 -0.00000
462 3.6425 -0.00000
463 3.6687 -0.00000
464 3.7249 -0.00000
465 3.7606 -0.00000
466 3.8574 -0.00000
467 3.8990 -0.00000
468 3.9372 -0.00000
469 3.9743 -0.00000
470 4.0264 -0.00000
471 4.0465 -0.00000
472 4.0635 -0.00000
473 4.1189 -0.00000
474 4.1940 -0.00000
475 4.2017 -0.00000
476 4.2352 -0.00000
477 4.2760 -0.00000
478 4.3053 -0.00000
479 4.3270 -0.00000
480 4.3442 -0.00000
481 4.3928 -0.00000
482 4.4250 -0.00000
483 4.4451 -0.00000
484 4.4846 -0.00000
485 4.4922 -0.00000
486 4.5301 -0.00000
487 4.5880 -0.00000
488 4.5982 -0.00000
489 4.6634 -0.00000
490 4.6761 -0.00000
491 4.7259 -0.00000
492 4.7386 -0.00000
493 4.7856 -0.00000
494 4.8272 -0.00000
495 4.8412 -0.00000
496 4.8861 -0.00000
497 4.9216 -0.00000
498 4.9301 -0.00000
499 4.9763 -0.00000
500 5.0133 -0.00000
501 5.0521 -0.00000
502 5.0703 -0.00000
503 5.1097 -0.00000
504 5.1647 -0.00000
505 5.2234 -0.00000
506 5.2435 -0.00000
507 5.2641 -0.00000
508 5.2882 -0.00000
509 5.3171 -0.00000
510 5.3384 -0.00000
511 5.3793 -0.00000
512 5.4333 -0.00000
513 5.4516 -0.00000
514 5.4743 -0.00000
515 5.5132 -0.00000
516 5.5173 -0.00000
517 5.5806 -0.00000
518 5.6300 -0.00000
519 5.6434 -0.00000
520 5.6904 0.00000
521 5.7188 0.00000
522 5.7562 0.00000
523 5.7831 0.00000
524 5.8181 0.00000
525 5.8339 0.00000
526 5.8666 0.00000
527 5.9124 0.00000
528 5.9465 0.00000
529 5.9834 0.00000
530 6.0359 0.00000
531 6.0435 0.00000
532 6.0772 0.00000
533 6.1147 0.00000
534 6.1746 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
10.164 13.515 -0.004 0.002 0.001 0.013 -0.005 -0.004
13.515 17.971 -0.005 0.003 0.001 0.017 -0.007 -0.006
-0.004 -0.005 -4.323 -0.002 0.006 8.470 0.005 -0.009
0.002 0.003 -0.002 -4.318 0.002 0.005 8.462 -0.004
0.001 0.001 0.006 0.002 -4.329 -0.009 -0.004 8.480
0.013 0.017 8.470 0.005 -0.009 -18.730 -0.013 0.014
-0.005 -0.007 0.005 8.462 -0.004 -0.013 -18.717 0.008
-0.004 -0.006 -0.009 -0.004 8.480 0.014 0.008 -18.746
total augmentation occupancy for first ion, spin component: 1
7.614 -3.486 -0.285 0.016 0.428 -0.067 0.009 0.099
-3.486 1.762 0.229 -0.054 -0.257 0.045 -0.009 -0.062
-0.285 0.229 1.416 -0.192 -0.273 0.119 -0.025 -0.049
0.016 -0.054 -0.192 1.350 -0.046 -0.024 0.105 -0.020
0.428 -0.257 -0.273 -0.046 1.625 -0.049 -0.020 0.163
-0.067 0.045 0.119 -0.024 -0.049 0.012 -0.003 -0.008
0.009 -0.009 -0.025 0.105 -0.020 -0.003 0.009 -0.003
0.099 -0.062 -0.049 -0.020 0.163 -0.008 -0.003 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 996.68823 996.68823 996.68823
Ewald 11141.18915 -5803.12149 15914.99789 477.33708 -6748.42085 10863.69380
Hartree 20458.05476 8434.12613 26352.29691 331.14599 -4646.27989 9636.68194
E(xc) -3319.07814 -3341.64255 -3328.57499 0.46239 -9.37552 2.03833
Local -41710.61460-13231.35836-52639.55034 -741.65120 11216.31961-20544.74570
n-local -1481.82477 -1464.42124 -1452.29414 3.50057 6.90819 10.77463
augment 159.70451 162.56318 165.57071 -2.75511 -1.04585 4.80677
Kinetic 13759.20083 14376.13771 14094.66197 -70.78187 280.12674 -7.83957
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.3199725 128.9716133 103.7962486 -2.7421516 98.2324296 -34.5897844
in kB 1.6741859 65.0374242 52.3420656 -1.3828041 49.5363594 -17.4428343
external PRESSURE = 39.6845586 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3177.18
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+03 0.528E+02 -.207E+03 -.123E+03 -.484E+02 0.205E+03 0.383E+00 -.391E+01 0.296E+01 -.517E-03 -.163E-03 -.404E-05
0.102E+03 0.412E+02 -.143E+03 -.102E+03 -.414E+02 0.143E+03 -.973E-01 0.231E+00 0.135E+01 -.309E-03 -.238E-03 0.166E-03
0.206E+03 0.253E+02 -.110E+03 -.207E+03 -.252E+02 0.111E+03 0.242E+00 -.743E+00 0.459E+00 -.363E-03 -.112E-03 0.154E-03
0.974E+02 0.721E+02 -.902E+02 -.975E+02 -.698E+02 0.874E+02 -.686E+00 -.237E+01 0.328E+01 -.400E-04 -.149E-03 -.212E-04
0.275E+03 -.165E+02 -.896E+02 -.277E+03 0.174E+02 0.906E+02 0.274E+01 -.854E+00 -.134E+01 -.570E-03 -.311E-04 0.272E-03
0.254E+03 -.773E+01 -.121E+03 -.256E+03 0.776E+01 0.122E+03 0.777E+00 0.120E+01 -.152E+01 -.624E-03 0.672E-04 0.474E-03
0.139E+03 0.706E+02 -.119E+03 -.140E+03 -.724E+02 0.122E+03 0.716E+00 0.289E+01 -.338E+01 -.440E-03 -.230E-03 0.555E-03
0.260E+02 0.344E+02 -.991E+02 -.211E+02 -.354E+02 0.100E+03 -.447E+01 0.277E+01 0.436E+00 -.251E-03 -.511E-03 0.404E-03
0.175E+03 0.117E+03 -.153E+03 -.182E+03 -.122E+03 0.158E+03 0.466E+01 0.433E+01 -.560E+01 -.510E-03 0.310E-03 0.167E-03
0.217E+03 -.337E+02 -.160E+03 -.218E+03 0.305E+02 0.163E+03 -.114E+00 0.447E+01 -.196E+01 -.315E-03 0.345E-03 0.225E-03
0.197E+03 -.271E+03 -.239E+03 -.198E+03 0.280E+03 0.242E+03 -.573E+00 -.679E+01 0.256E+01 -.377E-03 0.428E-03 0.496E-04
0.317E+03 -.205E+03 -.174E+03 -.323E+03 0.209E+03 0.177E+03 0.457E+01 -.105E+01 0.812E+00 -.364E-03 0.227E-03 0.103E-03
0.184E+03 -.246E+03 -.827E+02 -.188E+03 0.251E+03 0.831E+02 0.447E+01 -.454E+01 0.127E+01 -.315E-03 -.825E-04 0.127E-03
-.216E+02 -.337E+03 -.584E+02 0.199E+02 0.338E+03 0.628E+02 0.103E+01 0.348E+01 -.391E+01 0.667E-04 0.727E-04 0.772E-04
-.135E+03 -.380E+03 -.116E+03 0.138E+03 0.385E+03 0.119E+03 -.273E+01 -.154E+01 -.406E+00 0.343E-03 0.367E-03 0.769E-04
-.449E+01 -.332E+03 -.231E+03 0.433E+01 0.340E+03 0.237E+03 -.322E+00 -.307E+01 -.287E+01 -.875E-04 0.421E-03 -.529E-04
-.115E+03 -.265E+03 0.774E+02 0.110E+03 0.267E+03 -.816E+02 0.496E+01 -.179E+01 0.469E+01 0.234E-03 -.216E-03 -.802E-04
-.196E+03 -.199E+03 0.139E+03 0.198E+03 0.199E+03 -.140E+03 -.127E+01 0.157E+00 0.182E+01 0.333E-03 -.244E-03 -.375E-03
-.153E+03 -.187E+03 0.173E+03 0.154E+03 0.187E+03 -.175E+03 -.938E+00 0.127E+00 0.276E+01 0.453E-04 -.159E-03 -.705E-03
-.100E+03 -.222E+03 0.746E+02 0.104E+03 0.221E+03 -.717E+02 -.482E+01 0.179E+01 -.421E+01 -.319E-03 -.819E-04 -.551E-03
-.124E+02 -.222E+03 -.246E+02 0.920E+01 0.223E+03 0.260E+02 0.377E+01 -.163E+00 -.247E+01 -.384E-03 -.159E-03 -.813E-04
-.876E+01 -.235E+03 -.459E+02 0.751E+01 0.236E+03 0.491E+02 0.164E+01 -.218E+00 -.383E+01 -.196E-03 -.212E-03 0.157E-03
-.572E+02 -.131E+03 0.795E+02 0.541E+02 0.132E+03 -.825E+02 0.395E+01 -.112E+01 0.195E+01 -.315E-04 -.105E-03 -.264E-03
-.126E+03 -.167E+03 0.112E+03 0.126E+03 0.168E+03 -.113E+03 0.942E+00 -.711E+00 0.959E+00 0.314E-03 -.141E-03 0.377E-04
-.476E+02 -.228E+03 0.287E+02 0.468E+02 0.229E+03 -.290E+02 0.200E+01 -.727E+00 0.108E+01 0.528E-03 -.346E-03 -.230E-04
-.854E+02 -.250E+03 0.771E+02 0.844E+02 0.252E+03 -.860E+02 0.342E+01 -.159E+01 0.557E+01 -.260E-04 -.135E-03 -.515E-03
0.241E+02 -.244E+03 -.701E+02 -.268E+02 0.244E+03 0.731E+02 0.280E+01 0.953E+00 -.349E+01 0.314E-03 -.390E-03 -.280E-03
-.283E+02 -.193E+03 -.664E+02 0.280E+02 0.193E+03 0.668E+02 -.104E+01 0.456E+00 -.114E+01 0.248E-03 -.275E-03 -.277E-03
-.162E+03 -.171E+03 0.358E+02 0.162E+03 0.171E+03 -.366E+02 -.141E+01 0.489E+00 -.545E+00 0.189E-03 -.674E-04 -.178E-03
-.170E+03 -.151E+03 0.140E+03 0.172E+03 0.152E+03 -.142E+03 -.166E+01 -.899E+00 0.218E+01 0.190E-03 0.242E-04 0.204E-04
-.169E+03 -.146E+03 -.680E+02 0.173E+03 0.145E+03 0.712E+02 -.336E+01 0.218E+01 -.276E+01 0.207E-03 -.206E-03 0.164E-04
-.116E+02 -.171E+03 -.117E+03 0.149E+02 0.170E+03 0.120E+03 -.428E+01 0.123E+01 -.166E+01 0.374E-04 -.335E-03 -.237E-03
-.431E+02 -.973E+02 -.164E+03 0.394E+02 0.998E+02 0.164E+03 0.586E+01 -.208E+01 0.146E+01 0.301E-04 -.324E-03 -.182E-03
0.777E+02 0.341E+02 -.272E+03 -.785E+02 -.366E+02 0.275E+03 0.861E+00 0.242E+01 -.257E+01 -.188E-03 -.318E-03 -.803E-04
0.102E+03 0.123E+03 -.218E+03 -.104E+03 -.127E+03 0.218E+03 0.233E+01 0.194E+01 -.102E+01 -.264E-03 -.329E-03 -.228E-04
0.372E+00 0.264E+02 -.106E+03 0.510E+01 -.298E+02 0.107E+03 -.602E+01 0.316E+01 -.215E+01 -.192E-03 -.254E-03 0.623E-04
-.803E+02 -.974E+02 -.299E+02 0.803E+02 0.101E+03 0.287E+02 0.349E+00 -.576E+00 0.395E+01 -.165E-04 -.250E-03 0.643E-04
-.161E+03 -.143E+03 -.646E+02 0.163E+03 0.147E+03 0.664E+02 -.203E+01 -.196E+01 0.144E+01 0.185E-03 -.300E-03 -.157E-03
0.189E+03 0.950E+02 -.128E+02 -.193E+03 -.983E+02 0.921E+01 0.525E+01 0.280E+01 0.393E+01 -.265E-03 -.321E-03 0.305E-03
0.243E+03 -.244E+02 0.197E+01 -.244E+03 0.263E+02 -.239E+01 0.127E+01 -.194E+01 0.640E+00 -.370E-03 -.349E-03 0.382E-03
0.228E+03 -.596E+02 0.296E+02 -.230E+03 0.614E+02 -.304E+02 0.206E+01 -.213E+01 0.735E+00 -.351E-03 -.972E-04 0.487E-03
0.108E+03 0.971E+01 0.553E+01 -.105E+03 -.743E+01 -.275E+01 -.431E+01 -.310E+01 -.378E+01 -.158E-03 -.363E-04 0.517E-03
0.721E+02 0.145E+03 -.812E+01 -.719E+02 -.148E+03 0.793E+01 -.781E+00 0.283E+01 0.263E+00 -.135E-03 -.123E-03 0.496E-03
0.110E+03 0.180E+03 -.523E+02 -.110E+03 -.182E+03 0.542E+02 -.179E+01 0.211E+01 -.103E+01 -.237E-03 -.183E-03 0.349E-03
0.677E+02 -.900E+02 -.572E+02 -.708E+02 0.894E+02 0.547E+02 0.339E+01 0.938E+00 0.336E+01 -.384E-03 -.314E-03 0.373E-03
0.196E+02 -.776E+02 -.989E+02 -.203E+02 0.779E+02 0.991E+02 0.121E+01 0.478E+00 0.124E+01 -.502E-03 -.422E-03 0.446E-03
0.746E+02 -.176E+03 -.370E+02 -.753E+02 0.177E+03 0.368E+02 0.125E+01 0.432E-01 0.996E+00 -.490E-03 -.456E-03 0.521E-03
0.426E+02 -.743E+02 0.278E+02 -.455E+02 0.724E+02 -.309E+02 0.215E+01 0.281E+01 0.303E+01 -.338E-03 -.235E-03 0.447E-03
0.125E+03 -.253E+03 -.552E+02 -.126E+03 0.256E+03 0.560E+02 0.180E+01 -.211E+01 -.509E+00 -.534E-03 -.684E-03 0.771E-03
0.141E+03 -.211E+03 -.143E+03 -.143E+03 0.212E+03 0.144E+03 -.793E+00 -.205E+01 -.462E+00 -.498E-03 -.728E-03 0.616E-03
0.589E+02 -.285E+02 -.229E+03 -.628E+02 0.249E+02 0.236E+03 0.160E+01 0.206E+01 -.526E+01 -.539E-03 -.434E-03 0.384E-03
0.435E+01 0.172E+02 -.169E+03 -.315E+01 -.198E+02 0.171E+03 -.240E+01 0.181E+01 -.292E+00 -.430E-03 -.508E-03 0.434E-03
0.792E+02 -.276E+02 -.161E+03 -.812E+02 0.257E+02 0.166E+03 0.401E+00 0.101E+01 -.442E+01 -.195E-03 -.769E-04 0.234E-03
0.102E+03 -.180E+03 -.147E+03 -.100E+03 0.182E+03 0.151E+03 -.312E+01 -.105E+01 -.320E+01 -.274E-03 -.705E-03 0.602E-03
0.877E+02 -.167E+03 -.109E+03 -.902E+02 0.166E+03 0.107E+03 0.255E+01 0.217E+01 0.469E+01 -.154E-03 -.168E-04 0.130E-03
0.229E+03 -.199E+03 -.181E+03 -.231E+03 0.200E+03 0.184E+03 0.178E+01 -.149E+01 -.195E+01 -.805E-04 0.444E-04 0.250E-03
0.299E+03 -.150E+03 -.152E+03 -.302E+03 0.152E+03 0.154E+03 0.229E+01 -.146E+01 -.674E+00 0.309E-04 0.210E-03 0.125E-03
0.181E+03 -.106E+03 -.148E+03 -.182E+03 0.107E+03 0.156E+03 -.154E+01 -.139E+01 -.753E+01 0.265E-04 0.457E-03 0.171E-03
-.817E+02 -.201E+03 0.110E+02 0.827E+02 0.205E+03 -.942E+01 -.294E+01 -.161E+01 0.984E+00 0.692E-04 0.381E-03 -.167E-05
-.122E+03 -.211E+03 0.192E+02 0.125E+03 0.216E+03 -.180E+02 -.408E+01 -.742E+00 0.605E+00 0.108E-04 0.484E-04 -.742E-04
0.768E+02 0.100E+02 0.780E+02 -.784E+02 -.131E+02 -.842E+02 0.930E+00 0.304E+01 0.698E+01 0.243E-03 0.349E-03 -.216E-03
0.168E+03 -.838E+02 -.794E+02 -.172E+03 0.850E+02 0.814E+02 0.286E+01 0.476E+00 -.873E+00 0.447E-03 0.322E-03 0.319E-04
-.131E+02 -.209E+03 -.435E+02 0.100E+02 0.216E+03 0.440E+02 0.513E+01 -.346E+01 0.913E+00 0.529E-03 0.337E-03 -.176E-03
-.213E+03 -.157E+03 0.645E+02 0.215E+03 0.162E+03 -.605E+02 -.897E+00 -.216E+01 -.649E+01 0.597E-03 0.458E-03 -.164E-03
-.299E+03 -.999E+02 0.160E+03 0.302E+03 0.102E+03 -.162E+03 -.244E+01 -.200E+01 0.499E+00 0.492E-03 0.387E-03 -.375E-03
-.227E+03 -.239E+02 0.217E+03 0.231E+03 0.202E+02 -.220E+03 -.440E+01 0.160E+01 0.843E+00 0.269E-03 0.360E-03 -.367E-03
-.258E+03 0.304E+02 0.136E+03 0.267E+03 -.295E+02 -.149E+03 -.432E+01 -.205E+00 0.897E+01 0.485E-03 0.599E-03 -.369E-04
-.178E+03 0.563E+02 0.115E+03 0.179E+03 -.559E+02 -.119E+03 -.320E+00 -.613E+00 0.360E+01 0.383E-03 0.726E-03 0.485E-04
-.164E+03 -.497E+02 0.203E+01 0.167E+03 0.517E+02 -.244E+01 -.125E+01 -.517E+00 0.101E+01 0.341E-03 0.806E-03 0.134E-03
-.161E+03 -.717E+02 0.477E+02 0.162E+03 0.727E+02 -.519E+02 -.203E+00 0.603E+00 0.397E+01 0.393E-03 0.771E-03 -.126E-04
-.109E+03 -.479E+02 -.858E+02 0.111E+03 0.497E+02 0.862E+02 -.262E+01 -.193E+01 0.521E-01 -.366E-04 0.579E-03 0.434E-03
-.430E+02 0.605E+02 -.120E+03 0.434E+02 -.597E+02 0.121E+03 0.337E-02 -.438E+00 -.295E+01 -.284E-05 0.595E-03 0.248E-03
-.267E+02 0.169E+03 -.156E+02 0.266E+02 -.169E+03 0.158E+02 0.428E+00 0.160E+00 -.185E+01 -.209E-04 0.759E-03 0.666E-04
-.837E+02 0.210E+03 0.891E+02 0.818E+02 -.215E+03 -.910E+02 0.425E+01 0.415E+01 -.301E+00 0.101E-03 0.756E-03 -.988E-04
-.111E+02 0.204E+03 -.819E+02 0.980E+01 -.204E+03 0.863E+02 0.104E+00 -.112E+01 -.478E+01 -.107E-03 0.741E-03 -.802E-04
0.497E+02 0.141E+03 -.184E+03 -.554E+02 -.141E+03 0.194E+03 0.261E+01 0.571E+00 -.712E+01 -.379E-04 0.370E-03 0.216E-03
-.363E+02 0.333E+03 -.823E+02 0.339E+02 -.335E+03 0.773E+02 0.118E+01 0.162E+01 0.653E+01 0.217E-03 0.381E-04 -.172E-03
0.870E+02 0.280E+03 -.124E+03 -.909E+02 -.281E+03 0.125E+03 0.330E+01 0.463E+00 -.127E+01 0.937E-04 0.879E-04 -.135E-03
0.306E+02 0.274E+03 -.900E+02 -.319E+02 -.276E+03 0.901E+02 0.147E+01 0.921E+00 0.575E-02 0.304E-03 -.786E-04 -.155E-04
-.197E+03 0.250E+03 -.218E+02 0.198E+03 -.250E+03 0.285E+02 -.118E+01 -.145E+01 -.730E+01 0.546E-03 -.138E-03 -.131E-03
-.336E+03 0.247E+03 0.126E+03 0.338E+03 -.247E+03 -.130E+03 -.117E+01 -.233E+01 0.115E+01 0.609E-03 -.233E-03 -.236E-03
-.267E+03 0.371E+03 0.335E+02 0.270E+03 -.375E+03 -.339E+02 -.332E+01 0.131E+01 -.527E+00 0.563E-03 -.187E-03 -.221E-03
-.140E+03 0.199E+03 -.535E+02 0.134E+03 -.204E+03 0.544E+02 0.382E+01 -.743E+00 0.447E+01 0.588E-03 0.203E-03 -.660E-04
0.451E+02 0.136E+03 -.218E+03 -.462E+02 -.144E+03 0.221E+03 0.717E+00 0.405E+01 -.310E+01 0.552E-03 0.175E-03 0.713E-04
0.698E+02 -.111E+03 -.262E+03 -.663E+02 0.119E+03 0.271E+03 -.256E+01 -.810E+01 -.595E+01 0.185E-03 0.513E-03 -.862E-04
0.991E+01 -.814E+02 -.207E+02 -.790E+01 0.806E+02 0.212E+02 -.681E+01 0.215E+01 -.243E+01 0.347E-03 0.534E-03 -.275E-03
-.673E+02 -.204E+03 0.624E+02 0.679E+02 0.215E+03 -.603E+02 -.164E+01 -.113E+02 -.268E+01 0.346E-03 0.479E-03 -.301E-04
-.277E+03 0.945E+02 0.646E+01 0.285E+03 -.979E+02 -.471E+01 -.811E+01 -.126E+01 -.234E+01 0.467E-03 0.368E-03 -.858E-05
0.126E+02 -.426E+02 0.103E+03 -.162E+02 0.404E+02 -.110E+03 0.489E+01 -.199E+01 0.284E+01 -.164E-03 0.129E-03 -.140E-03
0.132E+03 -.117E+02 0.949E+02 -.133E+03 0.933E+01 -.979E+02 0.114E+01 0.140E+01 0.312E+01 -.303E-03 0.800E-04 -.241E-03
0.290E+03 0.147E+03 0.108E+02 -.293E+03 -.150E+03 -.136E+02 0.314E+01 0.137E+01 0.235E+01 -.344E-03 0.104E-03 -.140E-03
0.254E+03 0.143E+03 0.729E+02 -.260E+03 -.148E+03 -.816E+02 0.407E+01 0.272E+00 0.569E+01 -.400E-03 0.306E-03 -.277E-03
0.291E+03 0.209E+03 -.851E+02 -.295E+03 -.211E+03 0.856E+02 0.281E+01 0.208E+01 -.951E+00 -.393E-03 0.182E-03 -.284E-04
0.155E+03 0.179E+03 -.511E+02 -.156E+03 -.180E+03 0.513E+02 -.607E+00 0.591E+00 -.729E+00 -.190E-03 0.488E-04 -.677E-04
0.779E+02 0.411E+02 0.533E+02 -.788E+02 -.411E+02 -.542E+02 -.361E+00 0.517E+00 -.153E+00 -.101E-03 -.128E-03 -.732E-04
0.667E+02 -.100E+03 0.119E+03 -.671E+02 0.104E+03 -.122E+03 -.456E+00 -.460E+01 0.238E+01 -.181E-03 -.149E-03 -.165E-03
-.376E+02 0.928E+02 0.484E+02 0.399E+02 -.933E+02 -.452E+02 -.222E+01 0.482E+00 -.367E+01 -.543E-04 -.182E-03 -.598E-04
-.724E+01 0.198E+03 -.754E+02 0.946E+01 -.198E+03 0.787E+02 -.279E+01 -.594E+00 -.321E+01 0.154E-03 0.150E-03 0.807E-04
-.185E+03 0.184E+03 0.461E+02 0.183E+03 -.185E+03 -.478E+02 0.519E+01 -.105E+01 0.354E+01 0.254E-03 0.728E-04 -.109E-03
-.191E+03 0.386E+03 -.807E+02 0.195E+03 -.389E+03 0.844E+02 0.801E+00 0.142E+01 -.393E+01 0.397E-03 0.212E-03 -.174E-03
-.222E+03 0.406E+03 0.668E+01 0.225E+03 -.416E+03 -.910E+01 0.936E+00 0.930E+01 0.319E+01 0.414E-03 0.830E-04 -.288E-03
-.294E+03 0.166E+03 0.105E+03 0.301E+03 -.170E+03 -.104E+03 -.599E+01 0.453E+01 -.248E+01 0.502E-03 0.524E-04 -.194E-03
-.353E+03 -.138E+01 0.239E+03 0.361E+03 -.606E+00 -.240E+03 -.156E+01 -.178E+01 -.880E+00 0.268E-03 0.437E-04 -.159E-03
-.301E+03 0.573E+01 0.153E+03 0.305E+03 -.490E+01 -.153E+03 -.184E+01 -.229E+01 -.251E+00 0.158E-03 0.777E-05 -.182E-03
-.386E+02 -.185E+03 0.103E+03 0.355E+02 0.192E+03 -.105E+03 0.182E+01 -.142E+01 0.195E+01 0.145E-03 0.360E-03 -.113E-03
-.269E+03 -.158E+03 0.157E+03 0.270E+03 0.163E+03 -.158E+03 -.764E+00 -.133E+01 -.106E+00 0.983E-04 -.140E-04 -.200E-03
-.186E+03 -.134E+03 0.160E+03 0.189E+03 0.137E+03 -.163E+03 -.247E+01 -.120E+01 0.120E+01 0.117E-03 0.138E-04 -.433E-03
0.814E+01 -.538E+02 0.812E+02 -.801E+01 0.507E+02 -.792E+02 -.112E+01 0.514E+01 -.359E+01 0.100E-03 0.941E-04 -.350E-03
0.236E+03 -.120E+03 -.688E+01 -.240E+03 0.121E+03 0.639E+01 0.312E+01 0.890E+00 -.975E+00 0.274E-04 0.163E-03 -.993E-05
0.258E+03 -.180E+03 -.166E+02 -.265E+03 0.181E+03 0.184E+02 0.532E+01 0.218E+01 -.276E+01 0.148E-03 0.329E-03 0.148E-04
-.729E+02 0.188E+02 0.200E+03 0.710E+02 -.179E+02 -.205E+03 0.271E+01 -.303E+01 0.256E+01 0.314E-04 -.397E-03 -.505E-03
-.142E+03 0.406E+02 0.241E+03 0.143E+03 -.433E+02 -.245E+03 0.827E-01 0.114E+00 0.247E+01 0.433E-03 -.624E-03 -.101E-03
0.454E+02 0.129E+03 0.180E+03 -.471E+02 -.131E+03 -.182E+03 0.175E+01 -.140E+01 -.236E-01 0.293E-03 -.475E-03 -.481E-04
0.576E+02 0.632E+02 0.100E+03 -.597E+02 -.605E+02 -.103E+03 0.107E+01 -.347E+01 0.219E+01 0.205E-03 -.164E-03 -.147E-03
0.108E+03 0.151E+03 0.188E+03 -.112E+03 -.153E+03 -.189E+03 0.533E+01 0.136E+01 -.108E+01 0.865E-04 -.383E-03 0.239E-03
0.324E+02 0.140E+03 0.199E+03 -.336E+02 -.141E+03 -.200E+03 0.267E+00 0.152E+01 -.108E+01 0.156E-03 -.292E-03 0.330E-03
-.157E+03 0.101E+03 0.191E+03 0.157E+03 -.102E+03 -.191E+03 -.497E+00 0.145E+01 -.938E+00 0.163E-03 -.360E-03 0.398E-03
-.258E+03 0.108E+02 0.203E+03 0.261E+03 -.942E+01 -.205E+03 -.303E+01 -.179E+01 0.189E-01 0.398E-03 -.539E-03 0.236E-03
-.122E+03 0.260E+03 0.144E+03 0.123E+03 -.264E+03 -.142E+03 -.505E+00 0.382E+01 -.267E+01 0.789E-04 -.166E-03 0.504E-03
0.283E+02 0.183E+03 0.172E+03 -.272E+02 -.187E+03 -.169E+03 -.210E+01 0.334E+01 -.233E+01 0.107E-03 -.240E-03 0.329E-03
0.560E+02 0.289E+03 0.198E+03 -.585E+02 -.287E+03 -.200E+03 0.241E+01 -.465E+01 0.289E+01 -.216E-03 0.293E-03 -.194E-03
0.206E+03 0.334E+03 0.165E+03 -.209E+03 -.336E+03 -.164E+03 0.252E+01 0.223E+01 -.646E+00 -.299E-03 0.294E-03 -.289E-03
0.220E+03 0.304E+03 0.186E+03 -.222E+03 -.305E+03 -.187E+03 0.275E+01 0.659E+00 0.195E+00 -.309E-03 0.206E-03 -.362E-03
0.331E+02 0.168E+03 0.183E+03 -.306E+02 -.174E+03 -.180E+03 -.242E+01 0.552E+01 -.398E+01 -.240E-03 0.136E-03 -.339E-03
-.870E+02 0.378E+02 0.218E+03 0.886E+02 -.365E+02 -.220E+03 -.218E+01 -.174E+01 0.151E+01 -.100E-03 0.231E-03 -.297E-03
-.473E+02 0.194E+03 0.207E+03 0.506E+02 -.194E+03 -.206E+03 -.590E+01 -.534E+00 -.114E+01 -.126E-03 0.379E-03 -.226E-03
0.351E+02 0.347E+02 0.132E+03 -.340E+02 -.370E+02 -.139E+03 -.696E+00 0.188E+01 0.747E+01 -.260E-03 0.462E-04 -.141E-03
0.806E+02 -.893E+02 0.119E+03 -.830E+02 0.921E+02 -.120E+03 0.256E+01 -.255E+01 0.844E+00 -.170E-03 0.250E-04 -.141E-03
0.123E+03 -.103E+03 0.113E+03 -.124E+03 0.103E+03 -.114E+03 0.558E+00 -.379E+00 0.123E+01 -.330E-03 0.259E-03 0.326E-04
0.802E+02 0.189E+02 0.537E+02 -.802E+02 -.192E+02 -.542E+02 0.941E-01 0.365E+00 0.423E+00 -.353E-03 0.185E-03 0.234E-03
0.365E+02 0.168E+03 -.401E+01 -.356E+02 -.169E+03 0.355E+01 -.122E+01 0.148E+01 0.523E+00 -.373E-03 0.180E-03 0.831E-04
0.188E+02 0.172E+03 0.139E+02 -.170E+02 -.174E+03 -.130E+02 -.193E+01 0.209E+01 -.111E+01 -.383E-03 0.219E-03 -.122E-03
0.115E+03 0.177E+03 -.290E+03 -.116E+03 -.177E+03 0.290E+03 0.808E+00 0.879E+00 -.162E+01 -.417E-03 -.625E-04 -.113E-03
0.242E+03 -.217E+03 -.306E+03 -.242E+03 0.223E+03 0.319E+03 0.122E+01 0.151E+01 -.492E+01 -.573E-03 0.842E-03 0.338E-03
-.171E+03 -.238E+03 0.792E+02 0.174E+03 0.237E+03 -.815E+02 -.315E+01 0.693E+00 0.168E+01 -.649E-03 -.180E-04 -.763E-03
-.567E+02 -.200E+03 -.138E+03 0.570E+02 0.201E+03 0.138E+03 0.151E+00 -.640E+00 -.109E+00 0.106E-03 -.324E-03 -.329E-03
0.468E+02 -.962E+02 -.448E+02 -.474E+02 0.975E+02 0.458E+02 0.829E+00 -.200E+01 -.117E+01 -.265E-03 -.111E-03 0.616E-03
0.160E+03 -.125E+03 -.126E+03 -.159E+03 0.127E+03 0.125E+03 -.181E+01 -.264E+01 0.178E+01 -.116E-03 -.256E-03 0.286E-03
-.291E+03 -.188E+03 0.378E+02 0.288E+03 0.192E+03 -.393E+02 0.541E+01 0.150E+01 -.190E+01 0.845E-03 0.868E-03 -.284E-03
0.441E+02 0.291E+03 -.117E+03 -.469E+02 -.289E+03 0.118E+03 -.462E+00 -.131E+01 0.699E+00 0.186E-04 0.446E-03 0.518E-04
0.606E+02 0.654E+02 0.744E+02 -.595E+02 -.744E+02 -.834E+02 -.136E+01 0.368E+01 0.221E+01 -.315E-03 0.472E-03 -.292E-03
-.779E+02 0.248E+03 0.455E+02 0.785E+02 -.249E+03 -.449E+02 0.108E+01 -.191E+01 -.102E+01 0.178E-03 0.144E-04 0.313E-04
-.153E+02 0.809E+02 0.129E+03 0.145E+02 -.808E+02 -.130E+03 0.541E+00 -.798E+00 0.588E-01 0.278E-03 -.500E-04 -.621E-03
0.135E+02 0.298E+03 0.246E+03 -.136E+02 -.299E+03 -.246E+03 0.599E+00 0.453E+00 -.439E+00 -.467E-05 -.156E-03 0.253E-03
-.295E+03 -.494E+03 0.899E+02 0.332E+03 0.509E+03 -.927E+02 -.399E+02 -.156E+02 0.355E+01 0.977E-03 -.112E-03 0.103E-04
-.647E+02 0.149E+03 -.442E+03 0.106E+03 -.167E+03 0.448E+03 -.446E+02 0.233E+02 -.286E+00 -.626E-03 -.548E-03 -.398E-03
0.307E+03 0.826E+02 -.217E+03 -.349E+03 -.730E+02 0.241E+03 0.454E+02 -.106E+02 -.252E+02 -.263E-04 0.157E-03 -.173E-03
0.780E+02 0.440E+03 0.212E+02 -.558E+02 -.474E+03 -.457E+02 -.269E+02 0.284E+02 0.216E+02 -.129E-03 0.501E-05 -.424E-03
0.453E+03 -.208E+03 -.127E+03 -.496E+03 0.236E+03 0.127E+03 0.451E+02 -.297E+02 -.614E+00 -.853E-03 0.634E-03 0.234E-03
0.121E+03 0.474E+02 -.712E+02 -.124E+03 -.162E+02 0.827E+02 0.415E+01 -.374E+02 -.144E+02 -.292E-03 -.613E-03 0.284E-03
-.240E+03 -.111E+03 0.223E+03 0.278E+03 0.115E+03 -.252E+03 -.405E+02 -.456E+01 0.318E+02 0.142E-03 -.367E-03 -.438E-03
-.883E+02 -.397E+03 -.866E+02 0.765E+02 0.406E+03 0.113E+03 0.159E+02 -.577E+01 -.307E+02 -.408E-04 0.765E-05 -.951E-03
-.404E+03 -.340E+03 0.128E+03 0.422E+03 0.364E+03 -.161E+03 -.181E+02 -.229E+02 0.397E+02 0.472E-03 0.135E-03 -.186E-03
0.309E+03 -.183E+03 -.355E+03 -.344E+03 0.170E+03 0.385E+03 0.376E+02 0.132E+02 -.324E+02 -.258E-03 -.643E-03 -.240E-03
0.423E+03 0.123E+03 -.167E+03 -.440E+03 -.149E+03 0.182E+03 0.142E+02 0.232E+02 -.114E+02 -.302E-03 0.518E-03 0.267E-03
-.498E+02 -.264E+02 -.216E+03 0.835E+02 -.263E+01 0.226E+03 -.365E+02 0.318E+02 -.101E+02 -.306E-03 -.586E-03 0.563E-03
0.154E+03 -.323E+03 0.580E+01 -.175E+03 0.364E+03 0.654E+01 0.235E+02 -.448E+02 -.133E+02 -.573E-03 0.364E-03 0.112E-02
-.733E+02 0.103E+03 -.120E+03 0.979E+02 -.144E+03 0.107E+03 -.276E+02 0.447E+02 0.140E+02 -.727E-04 -.105E-03 0.168E-03
0.354E+03 -.423E+03 -.131E+03 -.394E+03 0.451E+03 0.126E+03 0.431E+02 -.306E+02 0.434E+01 -.689E-03 -.153E-02 0.938E-03
-.450E+03 0.418E+03 0.954E+02 0.474E+03 -.447E+03 -.120E+03 -.247E+02 0.308E+02 0.249E+02 0.119E-02 -.205E-03 0.151E-03
-.141E+03 0.371E+03 0.144E+03 0.123E+03 -.411E+03 -.150E+03 0.197E+02 0.403E+02 0.535E+01 0.592E-03 0.761E-03 0.552E-04
-.329E+03 -.262E+03 -.821E+02 0.365E+03 0.295E+03 0.922E+02 -.371E+02 -.351E+02 -.107E+02 0.552E-03 0.148E-02 0.244E-03
0.127E+03 0.528E+03 -.567E+02 -.160E+03 -.562E+03 0.502E+02 0.357E+02 0.355E+02 0.732E+01 -.549E-03 0.107E-02 -.482E-03
-.110E+03 -.282E+02 -.263E+03 0.133E+03 0.617E+02 0.267E+03 -.300E+02 -.315E+02 0.368E+01 0.126E-03 0.478E-03 0.256E-03
-.274E+03 0.205E+03 0.209E+03 0.259E+03 -.216E+03 -.228E+03 0.245E+02 0.588E+01 0.192E+02 0.674E-03 0.248E-03 -.229E-03
-.360E+03 -.340E+03 0.290E+03 0.393E+03 0.358E+03 -.310E+03 -.340E+02 -.236E+02 0.189E+02 0.753E-03 0.537E-03 -.444E-03
0.584E+03 0.403E+03 0.249E+02 -.607E+03 -.431E+03 -.653E+01 0.220E+02 0.237E+02 -.289E+02 -.842E-03 0.586E-03 -.350E-03
-.160E+03 -.113E+03 0.348E+03 0.175E+03 0.145E+03 -.378E+03 -.165E+02 -.349E+02 0.323E+02 -.428E-04 -.210E-03 -.367E-03
0.125E+03 0.496E+03 -.197E+03 -.158E+03 -.527E+03 0.211E+03 0.361E+02 0.335E+02 -.149E+02 0.479E-03 0.746E-03 0.283E-03
0.151E+02 -.462E+02 0.278E+03 -.263E+02 0.768E+02 -.271E+03 0.142E+02 -.339E+02 -.972E+01 -.359E-03 0.137E-04 -.419E-03
-.380E+03 0.274E+02 0.338E+03 0.425E+03 -.338E+02 -.351E+03 -.501E+02 0.310E+01 0.861E+01 -.152E-03 -.788E-03 -.106E-02
0.373E+03 0.195E+03 -.675E+02 -.411E+03 -.219E+03 0.821E+02 0.417E+02 0.245E+02 -.159E+02 -.104E-03 0.526E-04 0.294E-03
-.538E+03 0.297E+03 0.257E+03 0.578E+03 -.273E+03 -.268E+03 -.425E+02 -.259E+02 0.121E+02 0.429E-03 0.449E-03 0.811E-03
0.382E+03 0.229E+03 0.284E+03 -.430E+03 -.234E+03 -.285E+03 0.516E+02 0.651E+01 0.185E+01 -.272E-03 -.322E-03 0.349E-03
0.808E+02 -.107E+02 -.195E+02 -.861E+02 0.130E+02 0.211E+02 0.529E+01 -.217E+01 -.153E+01 -.101E-03 -.152E-04 0.284E-04
-.417E+02 0.774E+01 -.875E+01 0.468E+02 -.863E+01 0.722E+01 -.501E+01 0.282E+01 0.184E+01 -.636E-04 -.134E-03 0.806E-04
0.123E+03 -.184E+02 -.405E+02 -.129E+03 0.174E+02 0.416E+02 0.608E+01 0.183E+01 -.574E+00 -.148E-03 0.672E-04 0.260E-04
0.668E+02 -.436E+02 0.279E+01 -.710E+02 0.452E+02 -.586E+01 0.417E+01 -.195E+01 0.393E+01 -.884E-04 -.561E-04 0.359E-04
-.816E+02 -.967E+02 -.444E+01 0.881E+02 0.992E+02 0.436E+01 -.596E+01 -.175E+01 0.631E+00 0.199E-03 0.136E-03 -.293E-04
-.206E+02 -.828E+02 -.737E+02 0.247E+02 0.839E+02 0.799E+02 -.415E+01 0.182E+01 -.417E+01 0.380E-04 0.137E-03 -.327E-04
-.691E+02 -.394E+02 0.387E+02 0.744E+02 0.386E+02 -.406E+02 -.536E+01 0.790E+00 0.190E+01 0.109E-03 -.601E-04 -.854E-04
-.417E+02 -.340E+02 0.679E+02 0.429E+02 0.346E+02 -.736E+02 -.108E+01 -.706E+00 0.577E+01 0.802E-05 -.384E-04 -.214E-03
0.617E+01 -.548E+02 -.173E+02 -.103E+02 0.558E+02 0.183E+02 0.532E+01 -.579E+00 -.164E+01 -.109E-03 -.405E-04 -.620E-05
0.103E+02 -.468E+02 -.374E+02 -.117E+02 0.475E+02 0.426E+02 0.120E+01 0.318E+00 -.581E+01 -.811E-04 -.571E-04 0.974E-04
0.415E+02 -.682E+02 -.327E+02 -.453E+02 0.678E+02 0.369E+02 0.357E+01 0.158E+01 -.492E+01 0.432E-04 -.127E-03 -.466E-04
-.526E+02 -.327E+02 0.559E+02 0.558E+02 0.342E+02 -.604E+02 -.330E+01 -.146E+01 0.459E+01 0.492E-04 0.276E-04 -.254E-04
0.424E+02 0.248E+02 -.840E+02 -.424E+02 -.289E+02 0.887E+02 -.461E-01 0.407E+01 -.453E+01 -.611E-04 -.675E-04 -.450E-04
0.634E+02 0.636E+02 -.692E+02 -.679E+02 -.664E+02 0.713E+02 0.492E+01 0.102E+01 -.310E+01 -.570E-04 -.951E-04 -.361E-04
-.197E+02 -.343E+02 0.193E+02 0.198E+02 0.378E+02 -.223E+02 0.122E+00 -.330E+01 0.467E+01 0.267E-04 -.929E-04 0.594E-04
-.850E+02 -.507E+02 0.163E+02 0.902E+02 0.533E+02 -.172E+02 -.491E+01 -.603E+00 0.319E+01 0.507E-04 -.758E-04 -.397E-04
0.752E+02 -.233E+02 0.264E+01 -.761E+02 0.287E+02 -.167E+01 0.665E+00 -.564E+01 -.111E+01 -.129E-03 -.112E-03 0.857E-04
0.725E+02 -.420E+02 0.127E+02 -.774E+02 0.448E+02 -.144E+02 0.506E+01 -.278E+01 0.156E+01 -.115E-03 -.874E-05 0.130E-03
0.726E+00 0.526E+02 -.837E+01 -.182E-01 -.582E+02 0.700E+01 -.675E+00 0.569E+01 0.147E+01 -.450E-04 -.289E-04 0.129E-03
0.141E+02 0.616E+02 -.273E+02 -.105E+02 -.648E+02 0.298E+02 -.447E+01 0.308E+01 -.215E+01 -.616E-04 -.447E-04 0.724E-04
0.466E+02 -.782E+02 -.246E+01 -.502E+02 0.824E+02 0.291E+01 0.383E+01 -.429E+01 -.556E+00 -.809E-04 -.213E-03 0.232E-03
-.769E+01 0.359E+02 -.383E+02 0.110E+02 -.409E+02 0.383E+02 -.360E+01 0.468E+01 0.323E+00 -.783E-04 -.130E-03 0.951E-04
0.740E+02 -.643E+02 -.609E+02 -.770E+02 0.675E+02 0.647E+02 0.302E+01 -.336E+01 -.381E+01 0.993E-05 -.438E-04 0.821E-04
0.104E+03 -.307E+02 -.287E+02 -.109E+03 0.302E+02 0.290E+02 0.576E+01 0.603E+00 -.214E+00 -.153E-04 0.589E-04 0.260E-04
-.941E+02 -.265E+02 0.692E+02 0.959E+02 0.283E+02 -.724E+02 -.252E+01 0.155E+01 0.415E+01 0.725E-04 0.715E-04 -.312E-04
-.807E+02 -.514E+02 0.289E+02 0.857E+02 0.536E+02 -.290E+02 -.601E+01 -.886E+00 0.665E+00 0.281E-04 0.827E-05 -.144E-04
0.837E+02 -.146E+02 -.594E+02 -.888E+02 0.141E+02 0.624E+02 0.507E+01 0.162E+01 -.261E+01 0.109E-04 0.780E-04 0.861E-04
0.150E+02 -.585E+02 -.164E+02 -.179E+02 0.612E+02 0.151E+02 0.440E+01 0.158E+01 0.318E+01 0.110E-03 0.864E-04 -.738E-04
-.102E+03 -.328E+02 0.403E+02 0.107E+03 0.349E+02 -.432E+02 -.464E+01 -.226E+01 0.291E+01 0.146E-03 0.113E-03 -.140E-03
-.120E+03 -.546E+01 0.634E+02 0.126E+03 0.344E+01 -.647E+02 -.460E+01 -.123E+01 -.290E+01 0.869E-04 0.631E-04 -.856E-04
-.321E+02 -.288E+02 -.374E+02 0.366E+02 0.328E+02 0.370E+02 -.441E+01 -.398E+01 0.511E+00 -.554E-04 0.893E-04 0.128E-03
-.321E+01 0.101E+03 0.505E+02 0.807E+00 -.106E+03 -.521E+02 0.422E+01 0.422E+01 -.285E+00 -.194E-04 0.199E-03 -.303E-05
0.490E+02 0.660E+02 -.367E+02 -.536E+02 -.674E+02 0.407E+02 0.458E+01 0.133E+01 -.393E+01 -.389E-04 0.586E-04 -.264E-04
0.327E+02 0.694E+02 -.238E+02 -.373E+02 -.730E+02 0.220E+02 0.472E+01 0.304E+01 0.194E+01 0.534E-04 -.452E-04 0.332E-04
-.115E+03 0.364E+02 0.599E+02 0.120E+03 -.351E+02 -.637E+02 -.434E+01 -.137E+01 0.369E+01 0.165E-03 -.483E-04 -.786E-04
-.118E+03 0.881E+02 0.278E+02 0.123E+03 -.901E+02 -.287E+02 -.494E+01 -.144E+01 -.146E+01 0.134E-03 -.226E-04 -.725E-04
0.304E+02 0.370E+02 -.831E+02 -.314E+02 -.395E+02 0.896E+02 0.490E+00 0.177E+01 -.615E+01 0.609E-04 -.950E-05 0.117E-03
0.418E+02 -.579E+02 -.104E+03 -.452E+02 0.625E+02 0.109E+03 0.450E+01 -.200E+01 -.324E+01 -.142E-03 0.156E-03 0.796E-04
-.263E+02 -.859E+02 0.562E+02 0.256E+02 0.908E+02 -.605E+02 -.943E+00 -.360E+01 0.480E+01 0.110E-03 0.161E-03 -.354E-04
-.139E+03 0.554E+02 0.153E+02 0.143E+03 -.585E+02 -.149E+02 -.506E+01 0.990E-01 0.193E+01 0.172E-03 0.841E-04 0.163E-04
0.861E+02 0.695E+02 -.418E+02 -.898E+02 -.729E+02 0.451E+02 0.366E+01 0.314E+01 -.340E+01 -.117E-03 0.844E-04 0.250E-04
-.270E+02 -.583E+02 0.584E+02 0.299E+02 0.627E+02 -.611E+02 -.340E+01 -.408E+01 0.313E+01 -.289E-04 -.885E-04 -.351E-04
-.204E+02 0.122E+03 -.465E+02 0.203E+02 -.127E+03 0.520E+02 0.403E+00 0.432E+01 -.483E+01 0.118E-03 0.124E-03 -.439E-04
-.395E+02 0.140E+03 -.193E+02 0.383E+02 -.146E+03 0.196E+02 0.399E+01 0.494E+01 0.191E+00 0.793E-04 0.681E-04 -.954E-04
-.918E+02 -.462E+02 0.814E+02 0.938E+02 0.498E+02 -.848E+02 -.292E+00 -.403E+01 0.380E+01 0.582E-04 -.974E-05 -.364E-04
-.774E+02 -.314E+02 0.571E+02 0.821E+02 0.353E+02 -.570E+02 -.466E+01 -.372E+01 0.178E+00 0.325E-04 -.518E-05 -.587E-04
-.117E+03 -.243E+02 0.555E+02 0.122E+03 0.243E+02 -.563E+02 -.538E+01 0.961E+00 -.697E-01 0.676E-04 -.690E-05 -.770E-04
-.847E+02 -.268E+02 0.487E+02 0.888E+02 0.308E+02 -.513E+02 -.394E+01 -.408E+01 0.225E+01 0.375E-04 -.351E-04 -.144E-03
0.966E+02 -.181E+02 -.219E+02 -.102E+03 0.196E+02 0.217E+02 0.575E+01 -.151E+01 -.204E-01 -.468E-04 0.452E-04 0.309E-04
0.123E+03 -.245E+02 -.334E+02 -.127E+03 0.230E+02 0.356E+02 0.373E+01 0.364E+01 -.293E+01 -.219E-04 0.940E-04 0.443E-04
0.476E+02 0.471E+02 0.431E+02 -.522E+02 -.488E+02 -.436E+02 0.542E+01 0.182E+01 -.529E+00 -.373E-05 -.642E-04 0.882E-04
-.979E+02 -.155E+02 0.432E+02 0.104E+03 0.174E+02 -.441E+02 -.562E+01 -.175E+01 0.794E+00 0.928E-04 -.111E-03 0.891E-04
0.819E+02 0.898E+02 0.349E+02 -.856E+02 -.942E+02 -.329E+02 0.356E+01 0.449E+01 -.192E+01 -.850E-04 0.596E-04 -.583E-04
0.876E+02 0.819E+02 0.464E+02 -.933E+02 -.820E+02 -.480E+02 0.582E+01 -.222E+00 0.114E+01 -.667E-04 0.374E-04 -.953E-04
-.435E+02 -.504E+02 0.623E+02 0.468E+02 0.544E+02 -.643E+02 -.355E+01 -.426E+01 0.206E+01 0.344E-04 0.955E-04 -.510E-04
-.575E+02 0.580E+02 0.518E+02 0.604E+02 -.596E+02 -.512E+02 -.601E+01 0.234E+00 -.165E+01 0.431E-04 0.126E-03 -.267E-04
0.120E+02 -.428E+02 0.392E+02 -.157E+02 0.475E+02 -.380E+02 0.372E+01 -.454E+01 -.132E+01 -.668E-05 -.104E-04 -.838E-04
0.428E+02 -.515E+02 0.446E+02 -.454E+02 0.546E+02 -.487E+02 0.258E+01 -.303E+01 0.416E+01 -.734E-04 0.968E-04 0.130E-04
-.259E+01 0.782E+02 -.529E+01 0.554E+01 -.826E+02 0.436E+01 -.329E+01 0.460E+01 0.115E+01 -.938E-04 0.638E-04 -.230E-05
-.838E+01 0.762E+02 -.881E+01 0.112E+02 -.792E+02 0.127E+02 -.288E+01 0.297E+01 -.420E+01 -.975E-04 0.104E-03 -.552E-04
0.138E+02 0.543E+02 -.866E+02 -.140E+02 -.569E+02 0.897E+02 0.344E+00 0.403E+01 -.468E+01 -.794E-04 0.330E-04 -.108E-03
0.161E+02 0.364E+01 0.169E+02 -.155E+02 -.523E+01 -.221E+02 -.609E+00 0.158E+01 0.534E+01 -.821E-04 0.459E-04 0.998E-04
-----------------------------------------------------------------------------------------------
-.318E+02 0.143E+02 -.800E+01 -.111E-11 0.195E-13 0.785E-12 0.318E+02 -.143E+02 0.799E+01 -.196E-02 0.745E-02 0.578E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.55242 3.26221 3.72945 -0.771702 0.425799 1.285769
2.16215 4.40340 2.78901 0.168330 0.028544 1.021248
0.92463 4.95675 3.18112 -0.497729 -0.608607 1.068412
0.38037 4.21308 4.41737 -0.782024 -0.061548 0.525908
0.34655 6.03827 2.49385 0.417195 0.025030 -0.322352
1.08787 6.58237 1.42283 -0.874716 1.236817 -0.426002
2.33191 6.01253 1.04085 -0.365701 1.112772 -0.539593
2.88254 4.93242 1.69500 0.420300 1.735337 1.446441
2.88983 6.74353 -0.07298 -1.870035 -1.031949 -0.019509
0.74733 7.81580 0.57552 -0.791767 1.261303 1.177452
2.29164 9.15913 13.48167 -1.693853 1.852742 5.936421
1.33343 9.70242 12.61478 -1.045830 2.660399 3.531328
1.73790 10.60074 11.57343 0.237654 0.929602 1.647309
3.07026 11.04886 11.44463 -0.667279 4.708259 0.571853
4.04463 10.52972 12.37388 0.191627 3.964619 2.195049
3.69059 9.63855 13.35514 -0.481638 5.442861 3.339815
2.45985 12.30367 9.37472 0.610267 0.463492 0.518705
2.74700 12.44627 7.99527 0.225549 0.098368 0.459000
1.72781 12.78789 7.07933 0.017630 0.197190 0.186894
0.40738 12.96566 7.53539 -0.911520 0.619727 -1.377901
0.14152 12.77546 8.88658 0.575450 0.636357 -1.021238
1.14041 12.47401 9.80296 0.388154 0.911383 -0.729339
14.03635 13.78137 5.14735 0.761112 0.255837 -1.058058
12.55701 14.07044 4.77361 1.442667 -0.278884 -0.036962
11.73648 13.75104 5.89609 1.187315 -0.193450 0.751783
12.56933 13.35011 7.00504 2.346892 0.886483 -3.287390
10.34133 13.83983 5.83186 0.032775 0.967145 -0.464204
9.78078 14.28414 4.66128 -1.327894 0.547113 -0.661480
10.56824 -0.00150 3.55176 -0.947154 0.498125 -1.326537
11.98880 14.56124 3.58452 -0.117127 -0.060415 0.256589
9.65169 0.55562 2.49562 1.135459 1.112943 0.431660
8.30412 14.45463 4.38731 -0.924075 0.156720 0.678206
6.94819 0.95344 2.46177 2.088171 0.455803 1.821831
5.74808 0.66712 3.11847 0.094873 -0.075156 0.383062
4.57414 1.29218 2.74867 0.391786 -1.674540 -1.433208
4.57556 2.25374 1.71409 -0.541099 -0.261152 -0.492294
5.71153 2.44461 0.98003 0.427266 2.789436 2.758888
6.92120 1.78094 1.33039 0.264903 2.502914 3.244941
2.28135 2.30953 0.71200 0.381491 -0.532519 0.305221
1.14261 2.99713 0.26200 0.184642 -0.048051 0.223297
0.15943 2.33651 14.21720 0.000122 -0.328716 -0.048929
0.33950 0.99205 13.83867 -0.960910 -0.821283 -0.997231
1.46979 0.29322 14.32215 -0.535553 -0.036126 0.072950
2.41230 0.94244 0.43304 -1.532836 -0.208645 0.916671
14.25513 13.66830 12.26822 0.323475 0.308556 0.858040
13.07223 13.47448 11.29595 0.533134 0.713914 1.414884
12.18665 14.57806 11.38034 0.511535 0.849228 0.835967
12.71210 0.91295 12.40698 -0.802325 0.902135 -0.068617
11.00482 14.61644 10.58248 0.093101 0.035226 0.287205
10.79241 13.57486 9.68187 -2.231489 -0.805045 0.700542
11.75223 12.50131 9.57350 -2.304096 -1.500127 1.990829
12.86467 12.40765 10.42623 -1.194663 -0.753766 2.075030
11.36580 11.55872 8.36979 -1.528784 -0.858793 0.714785
9.66983 13.36847 8.62127 -1.097099 0.478752 0.951642
9.34639 11.58807 6.56238 0.076961 0.754342 2.717846
7.92750 11.48498 6.57648 -0.147754 -0.138638 0.451770
7.27821 10.63093 5.68709 -1.058749 0.643117 1.416713
7.99008 9.91341 4.75621 -2.066657 -0.130444 0.760105
9.36264 10.24778 4.58976 -2.005566 2.351777 2.560353
10.03001 11.05985 5.49620 -0.472851 4.610516 1.787141
7.44149 8.90159 2.36700 -0.609170 -0.023951 0.813750
6.38600 8.55672 1.64077 -1.213235 1.622807 1.095898
6.49508 8.52920 0.24604 2.057684 3.881963 1.426661
7.68740 8.84114 14.26256 1.144203 2.843632 -2.533751
8.73499 9.33568 0.30750 0.721560 0.598314 -1.702266
8.68408 9.31635 1.66217 0.261373 -2.066045 -2.091143
7.03612 7.60046 11.83335 4.882940 0.666906 -3.130873
7.40459 7.71170 10.53648 0.946338 -0.211384 -0.317228
8.43848 8.68060 10.42679 1.234290 1.488388 0.606944
8.74926 9.30427 11.81071 1.264668 1.675612 -0.266533
9.03422 8.94904 9.20216 -0.240983 -0.173690 0.482277
8.55305 8.22530 8.08164 0.446074 0.316484 -1.934809
7.51187 7.27436 8.22163 0.332135 -0.399053 -1.682876
6.95655 6.99405 9.40603 2.340599 -0.793964 -2.143454
7.15519 6.63477 6.91916 -1.210502 -0.967244 -0.422581
8.93545 8.25668 6.69850 -3.114911 0.149662 3.048560
8.10885 6.79054 4.52099 -1.133480 -0.982196 1.534601
6.98659 6.15826 4.04024 -0.502544 -0.964165 0.228110
6.89414 5.81872 2.71990 0.158332 -0.778483 0.165850
7.92830 6.15480 1.85398 0.130018 -0.924410 -0.568117
9.08081 6.73715 2.30302 0.035020 -2.520970 -2.139739
9.19347 7.01121 3.63544 -0.889500 -3.049169 -0.931289
6.68085 6.71780 -0.00830 -1.652319 -6.090834 5.334086
5.47091 6.90266 0.69908 -0.390009 -3.714278 0.529276
4.39707 7.56370 0.07821 0.912488 -0.178797 2.771445
4.47768 7.91765 13.34046 -4.797192 1.271520 -1.912424
5.73372 8.05418 12.84045 -1.077476 -0.586862 -0.572519
6.86488 7.28910 13.54838 -0.477058 -4.707184 -0.594659
3.33963 9.04267 11.20585 1.206505 -4.150573 -3.586558
1.96889 9.00120 10.63856 0.903856 -0.982949 0.083648
1.13951 8.12538 11.39459 0.347228 -1.810925 -0.457692
1.88888 7.63680 12.55928 -1.301026 -4.750862 -2.965632
14.53420 7.81283 10.98055 -0.473539 -0.032732 -0.508341
14.15259 8.28731 9.72244 -1.523183 -0.231179 -0.541193
0.24535 9.21554 8.99290 -1.245587 0.559855 -1.097837
1.49421 9.61541 9.43966 -0.896038 -0.770525 -0.970194
14.25993 9.62166 7.70098 0.119819 0.009553 -0.449316
12.89108 7.94836 8.91261 -0.580127 -0.788392 0.102959
12.05770 8.71193 6.52137 3.000867 -1.707382 1.806622
11.10907 7.70348 6.51647 5.016848 -2.110092 -0.209476
10.14254 7.66870 5.50475 4.357613 -0.856801 0.771047
10.08334 8.74016 4.49849 1.054708 0.404012 -1.051310
11.19333 9.63526 4.47175 5.943376 -3.767148 -2.293227
12.12074 9.64225 5.44480 2.432133 -1.453862 -0.073245
8.47061 10.24100 3.09588 -1.285196 6.280050 0.032923
9.40186 11.15274 2.55412 0.397939 3.615596 -0.435567
8.99522 12.24426 1.95311 -0.146460 2.465595 -1.537315
7.58685 12.52673 1.82454 -0.994962 1.978424 -1.583895
6.68566 11.70878 2.48623 -1.161162 2.689579 -1.458600
7.07534 10.58170 3.12063 -1.988154 2.784995 -0.919705
8.01604 14.67925 0.29274 0.787654 -2.133418 -2.281296
7.06490 0.95871 14.31068 0.404423 -2.630714 -1.455216
5.71575 0.54391 14.51578 0.062433 -3.319664 -1.649440
5.68638 14.00878 0.71659 -1.054250 -0.774166 -0.180928
4.64974 1.25204 13.95226 0.997959 -0.736676 -2.070877
4.92666 2.40497 13.19882 -0.900606 0.607706 -1.915277
6.27360 2.85185 13.03436 0.065341 0.760707 -1.565912
7.36431 2.14784 13.55709 -0.339355 -0.376882 -1.807550
6.27745 4.15468 12.20832 0.616286 0.199708 -0.643642
3.94694 3.32816 12.48558 -1.015548 -0.568791 0.042115
4.27556 5.54763 11.02422 -0.063850 -1.956227 0.833358
2.91797 5.57537 10.66604 -0.159439 -0.393776 -0.100839
2.41649 6.60275 9.86952 0.182739 -0.646495 -0.816075
3.27284 7.59202 9.37845 0.081051 -0.487898 -1.207384
4.61440 7.58523 9.72442 -0.560343 -0.436515 -0.352207
5.09173 6.57300 10.56217 -2.581061 -0.573038 -0.203492
2.93883 8.22053 7.09228 0.365349 -0.457646 0.187542
2.28477 8.91644 6.08020 0.121106 0.233193 0.170422
2.47165 8.53922 4.74666 0.143450 -0.035214 0.143049
3.28211 7.44784 4.42999 0.052850 0.035494 -0.047370
3.92303 6.73852 5.44753 -0.356584 0.162319 0.058762
3.76390 7.13236 6.78398 -0.120049 -0.119863 -0.240608
1.43275 3.16202 4.71638 -0.024746 0.879064 -1.104930
2.04716 8.08389 -0.22422 1.018452 7.726016 8.084254
13.96976 13.33006 6.61823 0.006535 0.321438 -0.565890
8.23185 0.44528 3.04545 0.369659 -0.181177 0.305909
14.05220 0.31448 12.90783 0.158245 -0.637428 -0.215915
10.09314 12.16043 7.76161 -1.328196 -1.351944 1.370591
7.81666 8.71137 12.70314 3.210659 5.386315 -3.444522
8.05505 7.24000 5.94622 -3.267506 0.056996 1.251367
3.34056 8.14069 12.41382 -0.190150 -5.284961 -6.698758
13.01448 8.75474 7.64307 1.689916 -1.998286 -0.412161
7.14054 13.67285 1.00410 -0.231695 -0.713932 -0.421095
4.81178 4.42323 11.86354 0.552307 -0.093254 -0.065369
3.52022 11.97811 10.37235 -2.513916 -1.061058 0.754851
3.62213 2.58665 3.71534 -3.793810 5.219772 4.879752
13.99732 4.44779 5.03775 3.247901 -1.010413 -1.485286
3.97585 6.34973 13.85065 -4.722821 -5.932499 -2.910241
14.41416 8.52883 0.56607 2.712163 -1.531983 -0.181925
3.33605 2.98952 1.44105 0.917636 -6.154231 -2.933863
0.37169 13.88658 4.40115 -2.781790 -0.391738 2.651127
12.13300 13.07666 8.16347 4.005665 3.149651 -4.689173
10.01125 1.06959 1.34255 0.603620 1.914606 6.464352
7.33292 14.12573 5.15623 2.638301 0.907514 -2.312012
7.28742 8.74421 3.95515 -3.171328 -2.625378 2.879543
0.51084 12.83289 12.48739 -2.854063 2.809825 0.164833
12.17491 2.02035 12.75467 2.127527 -3.681285 -0.935936
11.98937 10.52957 8.00618 -2.965790 4.349904 1.187602
8.62377 14.07745 8.47432 2.901280 -2.284758 0.050931
7.73989 5.89449 0.47221 -0.756724 1.661025 0.120316
6.03096 6.62542 12.37265 2.382429 -0.371895 -0.249519
9.64685 10.15548 12.10287 -1.794383 -1.774967 -0.604934
6.25925 5.74006 6.69992 2.869200 2.100686 0.845209
9.87716 9.10973 6.20838 -6.491951 1.994574 6.847274
9.03193 8.69022 3.50730 9.458226 -4.817985 0.349551
4.40840 9.74510 10.76758 -0.989052 -4.936985 -0.879132
1.38161 6.81828 13.51585 -0.873614 -4.271582 -10.507674
14.66597 10.48578 6.83949 -1.880588 -3.012299 2.236391
11.96026 7.12334 9.23672 2.613124 2.656578 -1.243802
2.78077 8.61628 8.48191 2.943251 -3.347166 -2.079861
9.30525 -0.00479 0.26035 -5.389184 -3.246262 -3.590404
4.65001 13.36800 1.12175 2.973032 1.290635 -1.264624
7.29989 4.85297 11.88070 -2.826662 -2.694206 0.531099
2.67236 3.21806 12.40931 4.023096 0.617781 -0.001769
14.07619 6.44255 2.77333 -0.017493 0.066819 0.075732
3.82259 4.49099 1.36514 0.127167 1.924681 0.316326
0.31087 9.39722 12.70986 -0.562059 0.812438 0.605612
0.99270 10.95753 10.87024 -0.093257 -0.311473 0.856526
5.06723 10.83400 12.29083 0.491459 0.824471 0.554495
4.40419 9.24248 14.03297 0.030852 2.929380 2.004839
3.76775 12.29114 7.63191 -0.087675 0.061625 0.026870
1.94526 12.91047 6.01662 0.121510 -0.042202 0.072750
13.81610 12.86288 9.23798 1.145442 0.473029 -0.612424
0.90676 12.38105 10.86490 -0.162199 1.034420 -0.538314
9.74032 13.56365 6.67377 -0.211788 1.138197 -0.691826
12.60609 0.13200 2.72310 -0.038622 0.011356 0.080207
5.74321 14.63730 3.91624 -0.019874 -0.018814 0.174295
3.65095 1.05835 3.28953 0.407191 -1.777593 -1.019785
5.70060 3.06966 0.07687 0.237801 0.167602 1.687504
7.81993 1.89146 0.71521 0.228224 1.966048 2.313384
1.02295 4.05922 0.47959 -0.216780 -0.259237 -0.141681
13.94844 2.85714 13.93274 0.066462 0.099794 -0.123774
1.60444 13.94328 14.05956 0.032301 0.109936 0.099246
3.26755 0.37878 0.83541 -0.949781 -0.154462 0.375973
10.28153 0.73428 10.68345 0.197938 -0.071347 -0.109569
13.53141 11.55613 10.37054 -0.264830 -0.342674 0.387512
7.36047 12.08317 7.29323 0.004524 -0.194802 0.016654
6.19408 10.51551 5.71802 -0.035048 0.127306 0.102926
9.89271 9.87774 3.65334 -0.742959 3.373750 0.948334
11.09467 11.22111 5.36511 -1.026564 1.360702 0.642800
5.45202 8.27137 2.10350 0.017875 1.111189 0.421886
5.63265 8.27864 14.36126 1.451125 4.282278 1.902596
9.60743 9.73708 14.49360 0.198035 -0.138812 0.014544
9.57192 9.60087 2.25333 0.784385 -3.256582 -4.165609
9.83296 9.67796 9.10194 0.077967 -0.008092 0.101493
6.17391 6.24675 9.49575 1.820423 -0.452495 -1.839999
6.17290 5.93864 4.70698 -0.011464 -0.047258 0.136541
6.02474 5.29272 2.35471 0.109863 -0.595904 0.180300
9.88993 6.99941 1.62884 0.047366 -0.081275 -0.110051
10.14668 7.39387 4.00993 0.827079 -3.518086 -2.300476
5.37726 6.60337 1.70844 -0.447557 -0.754488 0.346361
3.49867 7.85296 0.62118 1.032253 2.543312 1.792045
5.93016 8.66528 11.95114 -1.619448 1.273999 0.423104
7.87998 7.27449 13.02889 -0.269286 -2.997772 2.376226
13.87003 7.23023 11.61508 -0.023265 -0.252179 -0.109383
2.08572 10.36482 8.92823 -0.541255 0.313574 0.409932
11.03390 6.98287 7.29050 0.312074 -0.823204 0.733753
9.44104 6.86156 5.44341 2.767055 -0.975907 0.543310
11.18214 10.40767 3.68826 1.685549 -0.511876 0.345634
12.94377 10.35084 5.40298 -0.023073 0.242209 0.184395
10.47150 10.88582 2.63191 -0.305815 0.981007 -0.795594
9.69828 12.96037 1.55444 0.223279 -0.024037 -0.343406
5.62961 11.97225 2.50214 -0.063060 0.038305 -0.158560
6.37976 9.93208 3.67126 -0.885113 2.165521 -0.774982
3.62602 0.92305 14.09555 0.811654 0.053951 -0.991820
8.39644 2.46812 13.42431 0.064702 0.093878 -0.065693
2.26438 4.77396 11.00371 -0.100341 0.052356 0.052762
1.35247 6.64500 9.64722 0.175886 -0.389947 -0.415668
5.28246 8.35788 9.33796 -0.312747 -0.294073 -0.014941
6.13809 6.57700 10.85027 -3.133857 -1.407255 -1.119459
1.62379 9.73985 6.32782 0.020017 0.180775 -0.079409
1.98267 9.11143 3.95517 -0.069240 -0.009588 0.055687
4.54818 5.87333 5.20893 -0.334149 0.149081 0.223742
4.28460 6.59645 7.57698 -0.074968 -0.076480 -0.328520
1.37833 2.46061 5.53102 0.150089 1.368866 -1.617869
3.41059 7.14687 3.38601 -0.051956 -0.010464 0.089216
-----------------------------------------------------------------------------------
total drift: 0.009204 0.001977 -0.013650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1573.2548914622 eV
energy without entropy= -1573.1471675932 energy(sigma->0) = -1573.21898351
d Force = 0.5029984E+03[-0.140E+03, 0.115E+04] d Energy = 0.3053748E+03 0.198E+03
d Force =-0.6344944E+03[-0.288E+04, 0.161E+04] d Ewald =-0.7637051E+03 0.129E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.1108480E+02 (-0.4246394E+02)
number of electron 829.9999848 magnetization
augmentation part 34.6231971 magnetization
free energy = -0.158433968039E+04 energy without entropy= -0.158427145738E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.1582716E+01 (-0.1722011E+01)
number of electron 829.9999850 magnetization
augmentation part 34.4849442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
0.5178
free energy = -0.158592239673E+04 energy without entropy= -0.158594379259E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.4609131E+00 (-0.4668297E+00)
number of electron 829.9999849 magnetization
augmentation part 34.5328605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5942
0.8435 0.3448
free energy = -0.158546148368E+04 energy without entropy= -0.158539584588E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) : 0.1051691E+00 (-0.4544385E-01)
number of electron 829.9999848 magnetization
augmentation part 34.5241603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
1.3718 0.9609 0.3088
free energy = -0.158535631456E+04 energy without entropy= -0.158524827975E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) : 0.1433625E-01 (-0.2061586E-01)
number of electron 829.9999849 magnetization
augmentation part 34.5060121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9538
1.9401 1.0085 0.3087 0.5581
free energy = -0.158534197831E+04 energy without entropy= -0.158525389143E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.7066349E-02 (-0.7091205E-02)
number of electron 829.9999849 magnetization
augmentation part 34.5037114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
2.1513 0.9620 0.8433 0.3078 0.4780
free energy = -0.158533491196E+04 energy without entropy= -0.158522637952E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.9819310E-03 (-0.2346357E-02)
number of electron 829.9999848 magnetization
augmentation part 34.5077331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
2.2713 1.0043 1.0043 0.6526 0.3093 0.4179
free energy = -0.158533393003E+04 energy without entropy= -0.158523655815E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) : 0.5131129E-03 (-0.5123505E-03)
number of electron 829.9999849 magnetization
augmentation part 34.5030488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9775
2.3444 1.2338 1.2338 0.7677 0.5584 0.3092 0.3955
free energy = -0.158533341692E+04 energy without entropy= -0.158523103799E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.4434233E-04 (-0.1621046E-03)
number of electron 829.9999849 magnetization
augmentation part 34.5025706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0099
2.3533 1.7880 0.9905 0.8591 0.8591 0.3091 0.5302 0.3898
free energy = -0.158533346126E+04 energy without entropy= -0.158523224546E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) :-0.1932366E-03 (-0.7188495E-04)
number of electron 829.9999849 magnetization
augmentation part 34.5034781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0025
2.4357 1.9809 1.0471 1.0471 0.7381 0.3091 0.5905 0.4848 0.3887
free energy = -0.158533365450E+04 energy without entropy= -0.158523283129E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) :-0.1174084E-03 (-0.3015561E-04)
number of electron 829.9999849 magnetization
augmentation part 34.5036820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
2.5792 2.0186 1.1467 1.1467 0.7614 0.7614 0.5507 0.3091 0.3872 0.4215
free energy = -0.158533377191E+04 energy without entropy= -0.158523212010E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) :-0.1321593E-03 (-0.7406230E-05)
number of electron 829.9999849 magnetization
augmentation part 34.5036533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
2.6752 2.0383 1.2710 1.2710 0.8389 0.8389 0.3091 0.6214 0.5437 0.3881
0.4148
free energy = -0.158533390407E+04 energy without entropy= -0.158523274905E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.1278709E-03 (-0.3128847E-05)
number of electron 829.9999849 magnetization
augmentation part 34.5035566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
2.7045 2.2463 1.4133 1.4133 0.8892 0.8892 0.7172 0.3091 0.5801 0.5238
0.3881 0.4045
free energy = -0.158533403194E+04 energy without entropy= -0.158523264099E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.1311421E-03 (-0.2024663E-05)
number of electron 829.9999849 magnetization
augmentation part 34.5035035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
2.8874 2.5064 1.5098 1.5098 0.9795 0.9795 0.7586 0.7586 0.3091 0.5557
0.5059 0.3876 0.4042
free energy = -0.158533416308E+04 energy without entropy= -0.158523290567E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) :-0.1068817E-03 (-0.1722248E-05)
number of electron 829.9999849 magnetization
augmentation part 34.5035453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
3.4798 2.5285 1.5869 1.5869 1.1844 0.9450 0.9450 0.7658 0.7658 0.3091
0.5580 0.5081 0.3875 0.4042
free energy = -0.158533426996E+04 energy without entropy= -0.158523300343E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.4843301E-04 (-0.6956912E-06)
number of electron 829.9999849 magnetization
augmentation part 34.5034862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
4.2608 2.5575 2.1298 1.4656 1.4656 0.9988 0.9988 0.8529 0.7348 0.7348
0.3091 0.5550 0.5080 0.3875 0.4043
free energy = -0.158533431839E+04 energy without entropy= -0.158523303927E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.1710639E-04 (-0.3321984E-06)
number of electron 829.9999849 magnetization
augmentation part 34.5034777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
5.1931 2.6196 2.2401 1.5406 1.5406 1.0391 1.0391 0.8978 0.8978 0.7292
0.7292 0.3091 0.5557 0.5076 0.3875 0.4042
free energy = -0.158533433550E+04 energy without entropy= -0.158523306716E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4869762E-05 (-0.1196355E-06)
number of electron 829.9999849 magnetization
augmentation part 34.5034777 magnetization
free energy = -0.158533434037E+04 energy without entropy= -0.158523307697E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.6238 2 -55.5372 3 -55.4428 4 -57.4904 5 -55.4964
6 -55.7506 7 -55.8682 8 -55.5061 9 -59.0728 10 -57.8929
11 -57.3471 12 -56.3148 13 -56.1710 14 -57.4913 15 -56.0704
16 -56.1491 17 -56.3832 18 -55.0760 19 -54.9437 20 -55.9918
21 -54.5969 22 -54.6979 23 -57.4110 24 -55.2160 25 -54.9940
26 -57.4193 27 -54.8937 28 -54.9627 29 -55.1280 30 -55.1804
31 -56.9409 32 -57.1715 33 -55.9179 34 -54.3210 35 -54.8256
36 -55.8423 37 -54.6523 38 -54.9091 39 -55.9670 40 -54.5257
41 -54.3908 42 -55.5685 43 -54.4007 44 -54.4994 45 -57.5560
46 -55.2716 47 -54.9447 48 -57.3699 49 -54.9391 50 -55.0967
51 -56.3327 52 -54.9157 53 -57.9017 54 -57.4529 55 -56.3242
56 -55.1965 57 -55.3039 58 -57.4358 59 -56.6314 60 -55.3789
61 -57.3697 62 -55.1621 63 -56.5545 64 -56.5668 65 -55.1716
66 -55.6352 67 -58.3799 68 -55.7810 69 -55.3444 70 -57.1498
71 -55.2302 72 -55.1238 73 -55.1362 74 -55.0539 75 -57.3476
76 -57.7759 77 -56.1802 78 -54.5655 79 -54.5416 80 -56.1383
81 -54.6915 82 -55.8695 83 -57.0819 84 -55.7809 85 -57.4917
86 -58.6692 87 -57.6726 88 -57.2595 89 -58.5985 90 -56.5697
91 -55.9799 92 -58.5762 93 -55.0791 94 -55.2230 95 -55.0586
96 -55.8594 97 -57.4402 98 -57.2750 99 -56.0335 100 -55.0442
101 -56.6243 102 -58.2472 103 -55.9945 104 -55.0482 105 -57.9117
106 -55.9768 107 -55.0630 108 -56.4735 109 -54.6850 110 -55.5725
111 -57.1559 112 -56.1011 113 -55.3307 114 -57.4368 115 -54.9017
116 -55.1236 117 -55.5886 118 -55.3125 119 -57.7823 120 -57.4612
121 -56.1575 122 -54.8932 123 -54.9959 124 -56.4322 125 -55.1753
126 -54.9238 127 -56.1918 128 -54.4979 129 -54.6356 130 -54.5391
131 -54.5505 132 -54.5255 133 -70.3661 134 -70.9774 135 -70.8101
136 -70.5270 137 -70.4001 138 -70.3785 139 -71.0862 140 -71.1616
141 -72.6881 142 -70.5256 143 -70.8953 144 -70.7417 145 -77.9952
146 -76.7218 147 -76.2416 148 -78.2822 149 -76.7451 150 -77.4763
151 -76.1666 152 -77.6663 153 -76.2110 154 -75.9333 155 -77.4436
156 -76.4081 157 -76.1572 158 -76.3983 159 -76.1930 160 -77.9815
161 -79.0229 162 -75.5965 163 -76.0323 164 -78.0855 165 -78.4263
166 -77.1844 167 -77.2067 168 -76.2713 169 -75.9810 170 -78.0620
171 -76.8248 172 -76.0220 173 -76.5784 174 -76.1866 175 -38.4165
176 -38.5248 177 -39.3840 178 -39.4515 179 -39.1595 180 -40.9736
181 -38.1623 182 -37.9037 183 -38.3245 184 -38.3441 185 -38.5194
186 -37.9368 187 -37.5093 188 -37.9023 189 -38.2725 190 -38.9393
191 -37.8446 192 -37.4467 193 -37.4360 194 -37.7997 195 -37.7326
196 -38.4015 197 -38.0757 198 -38.5404 199 -42.5660 200 -39.0682
201 -39.1963 202 -41.5860 203 -38.3261 204 -40.3695 205 -38.2279
206 -38.8487 207 -37.9892 208 -38.4217 209 -38.3773 210 -40.2675
211 -39.6953 212 -41.0392 213 -40.6572 214 -40.0654 215 -38.2176
216 -38.7492 217 -38.4836 218 -40.2631 219 -39.9748 220 -38.3524
221 -39.8639 222 -38.2919 223 -37.8878 224 -38.7588 225 -38.3601
226 -38.3015 227 -37.8162 228 -38.2290 229 -38.5187 230 -39.7375
231 -37.7287 232 -37.8223 233 -37.7690 234 -37.8220 235 -39.7801
236 -37.9704
E-fermi : 0.3749 XC(G=0): -6.6439 alpha+bet : -5.7380
Fermi energy: 0.3748587639
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9189 2.00000
2 -25.7092 2.00000
3 -24.9616 2.00000
4 -24.3320 2.00000
5 -24.1568 2.00000
6 -23.7723 2.00000
7 -23.4622 2.00000
8 -23.2680 2.00000
9 -23.1160 2.00000
10 -23.0934 2.00000
11 -22.9137 2.00000
12 -22.6926 2.00000
13 -22.6113 2.00000
14 -22.3800 2.00000
15 -22.3470 2.00000
16 -22.3393 2.00000
17 -22.1888 2.00000
18 -22.1078 2.00000
19 -22.0489 2.00000
20 -22.0440 2.00000
21 -22.0403 2.00000
22 -22.0163 2.00000
23 -21.9876 2.00000
24 -21.9212 2.00000
25 -21.8490 2.00000
26 -21.8316 2.00000
27 -21.8196 2.00000
28 -21.7306 2.00000
29 -21.6727 2.00000
30 -21.6458 2.00000
31 -20.9265 2.00000
32 -20.9147 2.00000
33 -20.6737 2.00000
34 -20.1483 2.00000
35 -19.8218 2.00000
36 -19.6639 2.00000
37 -19.5566 2.00000
38 -19.4843 2.00000
39 -19.3904 2.00000
40 -19.3498 2.00000
41 -19.0740 2.00000
42 -19.0570 2.00000
43 -18.7491 2.00000
44 -18.7113 2.00000
45 -18.6680 2.00000
46 -18.5785 2.00000
47 -18.5035 2.00000
48 -18.4042 2.00000
49 -18.2923 2.00000
50 -18.1360 2.00000
51 -18.0226 2.00000
52 -17.8915 2.00000
53 -17.7889 2.00000
54 -17.6168 2.00000
55 -17.5814 2.00000
56 -17.4846 2.00000
57 -17.3645 2.00000
58 -17.1798 2.00000
59 -17.0948 2.00000
60 -17.0363 2.00000
61 -16.9590 2.00000
62 -16.8868 2.00000
63 -16.7995 2.00000
64 -16.6982 2.00000
65 -16.6291 2.00000
66 -16.5318 2.00000
67 -16.3091 2.00000
68 -16.2695 2.00000
69 -16.1020 2.00000
70 -16.0265 2.00000
71 -15.9209 2.00000
72 -15.8461 2.00000
73 -15.7588 2.00000
74 -15.6076 2.00000
75 -15.5799 2.00000
76 -15.5209 2.00000
77 -15.4309 2.00000
78 -15.3205 2.00000
79 -15.2674 2.00000
80 -15.1507 2.00000
81 -15.1050 2.00000
82 -15.0014 2.00000
83 -14.9653 2.00000
84 -14.9479 2.00000
85 -14.8203 2.00000
86 -14.7460 2.00000
87 -14.7172 2.00000
88 -14.6649 2.00000
89 -14.6339 2.00000
90 -14.4785 2.00000
91 -14.4591 2.00000
92 -14.4013 2.00000
93 -14.3360 2.00000
94 -14.2557 2.00000
95 -14.2482 2.00000
96 -14.2257 2.00000
97 -14.1398 2.00000
98 -14.1007 2.00000
99 -13.9048 2.00000
100 -13.8586 2.00000
101 -13.7912 2.00000
102 -13.7189 2.00000
103 -13.6333 2.00000
104 -13.4489 2.00000
105 -13.2971 2.00000
106 -13.1834 2.00000
107 -13.1545 2.00000
108 -12.9919 2.00000
109 -12.9807 2.00000
110 -12.8221 2.00000
111 -12.7393 2.00000
112 -12.6264 2.00000
113 -12.5582 2.00000
114 -12.5081 2.00000
115 -12.4144 2.00000
116 -12.3430 2.00000
117 -12.2557 2.00000
118 -12.1998 2.00000
119 -12.1663 2.00000
120 -12.0518 2.00000
121 -11.8711 2.00000
122 -11.8635 2.00000
123 -11.7703 2.00000
124 -11.7025 2.00000
125 -11.6342 2.00000
126 -11.6119 2.00000
127 -11.5115 2.00000
128 -11.4231 2.00000
129 -11.4090 2.00000
130 -11.3443 2.00000
131 -11.2887 2.00000
132 -11.2568 2.00000
133 -11.2230 2.00000
134 -11.1853 2.00000
135 -11.1734 2.00000
136 -11.1405 2.00000
137 -11.1269 2.00000
138 -11.0084 2.00000
139 -10.9315 2.00000
140 -10.8508 2.00000
141 -10.7615 2.00000
142 -10.7159 2.00000
143 -10.6738 2.00000
144 -10.6402 2.00000
145 -10.5771 2.00000
146 -10.4928 2.00000
147 -10.4676 2.00000
148 -10.4028 2.00000
149 -10.3405 2.00000
150 -10.3137 2.00000
151 -10.2755 2.00000
152 -10.2130 2.00000
153 -10.1841 2.00000
154 -10.1015 2.00000
155 -10.0717 2.00000
156 -10.0481 2.00000
157 -10.0102 2.00000
158 -9.9351 2.00000
159 -9.8995 2.00000
160 -9.8769 2.00000
161 -9.8409 2.00000
162 -9.7741 2.00000
163 -9.7296 2.00000
164 -9.7005 2.00000
165 -9.6161 2.00000
166 -9.5685 2.00000
167 -9.5422 2.00000
168 -9.4830 2.00000
169 -9.3517 2.00000
170 -9.3062 2.00000
171 -9.2932 2.00000
172 -9.2580 2.00000
173 -9.1969 2.00000
174 -9.1672 2.00000
175 -9.1551 2.00000
176 -9.0712 2.00000
177 -9.0324 2.00000
178 -9.0018 2.00000
179 -8.9247 2.00000
180 -8.8814 2.00000
181 -8.8326 2.00000
182 -8.8145 2.00000
183 -8.7495 2.00000
184 -8.7034 2.00000
185 -8.6372 2.00000
186 -8.5968 2.00000
187 -8.5384 2.00000
188 -8.5140 2.00000
189 -8.4427 2.00000
190 -8.4218 2.00000
191 -8.3993 2.00000
192 -8.3465 2.00000
193 -8.2444 2.00000
194 -8.2008 2.00000
195 -8.1932 2.00000
196 -8.1713 2.00000
197 -8.1214 2.00000
198 -8.0628 2.00000
199 -8.0340 2.00000
200 -7.9943 2.00000
201 -7.9581 2.00000
202 -7.9231 2.00000
203 -7.8758 2.00000
204 -7.8721 2.00000
205 -7.8108 2.00000
206 -7.7803 2.00000
207 -7.7669 2.00000
208 -7.7510 2.00000
209 -7.6861 2.00000
210 -7.6595 2.00000
211 -7.6201 2.00000
212 -7.5856 2.00000
213 -7.5589 2.00000
214 -7.5249 2.00000
215 -7.4894 2.00000
216 -7.4466 2.00000
217 -7.4271 2.00000
218 -7.3971 2.00000
219 -7.3764 2.00000
220 -7.3460 2.00000
221 -7.3031 2.00000
222 -7.2797 2.00000
223 -7.2505 2.00000
224 -7.2061 2.00000
225 -7.1961 2.00000
226 -7.1541 2.00000
227 -7.1257 2.00000
228 -7.0966 2.00000
229 -7.0839 2.00000
230 -7.0503 2.00000
231 -7.0475 2.00000
232 -7.0087 2.00000
233 -7.0030 2.00000
234 -6.9720 2.00000
235 -6.9455 2.00000
236 -6.9137 2.00000
237 -6.8975 2.00000
238 -6.8897 2.00000
239 -6.8648 2.00000
240 -6.8357 2.00000
241 -6.7867 2.00000
242 -6.7823 2.00000
243 -6.7604 2.00000
244 -6.7330 2.00000
245 -6.7049 2.00000
246 -6.6701 2.00000
247 -6.6434 2.00000
248 -6.6161 2.00000
249 -6.6081 2.00000
250 -6.5772 2.00000
251 -6.5736 2.00000
252 -6.5671 2.00000
253 -6.5443 2.00000
254 -6.5153 2.00000
255 -6.4914 2.00000
256 -6.4528 2.00000
257 -6.4358 2.00000
258 -6.4118 2.00000
259 -6.3800 2.00000
260 -6.3681 2.00000
261 -6.3423 2.00000
262 -6.3293 2.00000
263 -6.3133 2.00000
264 -6.2851 2.00000
265 -6.2586 2.00000
266 -6.2324 2.00000
267 -6.2306 2.00000
268 -6.2121 2.00000
269 -6.1889 2.00000
270 -6.1654 2.00000
271 -6.1494 2.00000
272 -6.1463 2.00000
273 -6.1242 2.00000
274 -6.1041 2.00000
275 -6.0733 2.00000
276 -6.0287 2.00000
277 -6.0185 2.00000
278 -6.0024 2.00000
279 -5.9386 2.00000
280 -5.9367 2.00000
281 -5.8986 2.00000
282 -5.8789 2.00000
283 -5.8589 2.00000
284 -5.7894 2.00000
285 -5.7807 2.00000
286 -5.7480 2.00000
287 -5.7223 2.00000
288 -5.7051 2.00000
289 -5.6999 2.00000
290 -5.6201 2.00000
291 -5.6178 2.00000
292 -5.5802 2.00000
293 -5.5433 2.00000
294 -5.5367 2.00000
295 -5.5163 2.00000
296 -5.4794 2.00000
297 -5.4589 2.00000
298 -5.3920 2.00000
299 -5.3790 2.00000
300 -5.3661 2.00000
301 -5.3450 2.00000
302 -5.2990 2.00000
303 -5.2659 2.00000
304 -5.2587 2.00000
305 -5.2357 2.00000
306 -5.1600 2.00000
307 -5.1231 2.00000
308 -5.1074 2.00000
309 -5.0915 2.00000
310 -5.0527 2.00000
311 -5.0123 2.00000
312 -4.9221 2.00000
313 -4.9085 2.00000
314 -4.8929 2.00000
315 -4.8640 2.00000
316 -4.8496 2.00000
317 -4.8169 2.00000
318 -4.8126 2.00000
319 -4.7968 2.00000
320 -4.7719 2.00000
321 -4.6845 2.00000
322 -4.6608 2.00000
323 -4.6097 2.00000
324 -4.5720 2.00000
325 -4.5205 2.00000
326 -4.4906 2.00000
327 -4.4394 2.00000
328 -4.3809 2.00000
329 -4.3694 2.00000
330 -4.3501 2.00000
331 -4.2952 2.00000
332 -4.2442 2.00000
333 -4.1982 2.00000
334 -4.1807 2.00000
335 -4.1365 2.00000
336 -4.0981 2.00000
337 -3.9826 2.00000
338 -3.9539 2.00000
339 -3.9098 2.00000
340 -3.8931 2.00000
341 -3.8331 2.00000
342 -3.7878 2.00000
343 -3.7191 2.00000
344 -3.7044 2.00000
345 -3.6222 2.00000
346 -3.6138 2.00000
347 -3.5208 2.00000
348 -3.4360 2.00000
349 -3.4093 2.00000
350 -3.3414 2.00000
351 -3.3048 2.00000
352 -3.2419 2.00000
353 -3.1597 2.00000
354 -3.1051 2.00000
355 -3.0501 2.00000
356 -2.9724 2.00000
357 -2.9215 2.00000
358 -2.8712 2.00000
359 -2.8373 2.00000
360 -2.8336 2.00000
361 -2.8037 2.00000
362 -2.7181 2.00000
363 -2.7075 2.00000
364 -2.6658 2.00000
365 -2.6366 2.00000
366 -2.5874 2.00000
367 -2.5625 2.00000
368 -2.5243 2.00000
369 -2.4775 2.00000
370 -2.4640 2.00000
371 -2.4567 2.00000
372 -2.4005 2.00000
373 -2.3843 2.00000
374 -2.3567 2.00000
375 -2.2981 2.00000
376 -2.2701 2.00000
377 -2.2327 2.00000
378 -2.2020 2.00000
379 -2.1687 2.00000
380 -2.1330 2.00000
381 -2.1206 2.00000
382 -2.1083 2.00000
383 -2.0468 2.00000
384 -2.0279 2.00000
385 -2.0201 2.00000
386 -1.9905 2.00000
387 -1.9718 2.00000
388 -1.9530 2.00000
389 -1.9212 2.00000
390 -1.8621 2.00000
391 -1.8313 2.00000
392 -1.7850 2.00000
393 -1.7611 2.00000
394 -1.7493 2.00000
395 -1.7087 2.00000
396 -1.6867 2.00000
397 -1.5744 2.00000
398 -1.4924 2.00000
399 -1.4608 2.00000
400 -1.3733 2.00000
401 -1.3133 2.00000
402 -1.1854 2.00000
403 -1.1062 2.00000
404 -1.0555 2.00000
405 -1.0049 2.00000
406 -0.8918 2.00000
407 -0.7453 2.00000
408 -0.6923 2.00000
409 -0.6599 2.00000
410 -0.5217 2.00000
411 -0.4499 2.00000
412 -0.2497 2.00009
413 -0.1015 2.00386
414 0.2738 1.74610
415 0.3347 1.33213
416 0.4126 0.68708
417 0.4595 0.35011
418 0.5781 -0.05342
419 0.7057 -0.04117
420 0.7522 -0.02266
421 0.8808 -0.00203
422 1.0156 -0.00006
423 1.0321 -0.00003
424 1.1260 -0.00000
425 1.1726 -0.00000
426 1.2499 -0.00000
427 1.3104 -0.00000
428 1.4438 -0.00000
429 1.5788 -0.00000
430 1.6106 -0.00000
431 1.7071 -0.00000
432 1.7597 -0.00000
433 1.7950 -0.00000
434 1.9346 -0.00000
435 1.9753 -0.00000
436 2.0088 -0.00000
437 2.1171 -0.00000
438 2.1561 -0.00000
439 2.2508 -0.00000
440 2.3465 -0.00000
441 2.3873 -0.00000
442 2.5306 -0.00000
443 2.5843 -0.00000
444 2.7090 -0.00000
445 2.7659 -0.00000
446 2.8817 -0.00000
447 2.9120 -0.00000
448 2.9639 -0.00000
449 2.9966 -0.00000
450 3.0615 -0.00000
451 3.0864 -0.00000
452 3.1686 -0.00000
453 3.1860 -0.00000
454 3.2147 -0.00000
455 3.2768 -0.00000
456 3.3901 -0.00000
457 3.4431 -0.00000
458 3.4981 -0.00000
459 3.5758 -0.00000
460 3.6015 -0.00000
461 3.6593 -0.00000
462 3.7505 -0.00000
463 3.7979 -0.00000
464 3.8240 -0.00000
465 3.8976 -0.00000
466 3.9136 -0.00000
467 3.9415 -0.00000
468 4.0130 -0.00000
469 4.0309 -0.00000
470 4.0817 -0.00000
471 4.1317 -0.00000
472 4.1592 -0.00000
473 4.2134 -0.00000
474 4.2402 -0.00000
475 4.2613 -0.00000
476 4.3114 -0.00000
477 4.3459 -0.00000
478 4.3849 -0.00000
479 4.3913 -0.00000
480 4.4160 -0.00000
481 4.4497 -0.00000
482 4.4781 -0.00000
483 4.5190 -0.00000
484 4.5520 -0.00000
485 4.5693 -0.00000
486 4.5956 -0.00000
487 4.6204 -0.00000
488 4.6322 -0.00000
489 4.7041 -0.00000
490 4.7172 -0.00000
491 4.7704 -0.00000
492 4.8268 -0.00000
493 4.8528 -0.00000
494 4.9087 -0.00000
495 4.9127 -0.00000
496 4.9315 -0.00000
497 4.9589 -0.00000
498 5.0023 -0.00000
499 5.0307 -0.00000
500 5.0776 -0.00000
501 5.1110 -0.00000
502 5.1615 -0.00000
503 5.1942 -0.00000
504 5.2263 -0.00000
505 5.2668 -0.00000
506 5.2824 -0.00000
507 5.3222 -0.00000
508 5.3760 -0.00000
509 5.4007 -0.00000
510 5.4518 -0.00000
511 5.4627 -0.00000
512 5.4841 -0.00000
513 5.5258 -0.00000
514 5.5424 -0.00000
515 5.5870 -0.00000
516 5.6037 -0.00000
517 5.6515 -0.00000
518 5.6979 -0.00000
519 5.7260 0.00000
520 5.7357 0.00000
521 5.7812 0.00000
522 5.8282 0.00000
523 5.8515 0.00000
524 5.8833 0.00000
525 5.9309 0.00000
526 5.9476 0.00000
527 5.9659 0.00000
528 6.0075 0.00000
529 6.0357 0.00000
530 6.0778 0.00000
531 6.1210 0.00000
532 6.1331 0.00000
533 6.1888 0.00000
534 6.2268 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
10.168 13.521 -0.005 0.002 0.002 0.015 -0.006 -0.009
13.521 17.979 -0.006 0.003 0.003 0.020 -0.008 -0.013
-0.005 -0.006 -4.321 -0.002 0.008 8.464 0.005 -0.012
0.002 0.003 -0.002 -4.316 0.002 0.005 8.454 -0.003
0.002 0.003 0.008 0.002 -4.331 -0.012 -0.003 8.478
0.015 0.020 8.464 0.005 -0.012 -18.711 -0.012 0.018
-0.006 -0.008 0.005 8.454 -0.003 -0.012 -18.695 0.006
-0.009 -0.013 -0.012 -0.003 8.478 0.018 0.006 -18.735
total augmentation occupancy for first ion, spin component: 1
8.435 -3.972 -0.413 0.048 0.661 -0.089 0.015 0.139
-3.972 2.035 0.299 -0.074 -0.400 0.057 -0.012 -0.086
-0.413 0.299 1.469 -0.194 -0.323 0.127 -0.025 -0.056
0.048 -0.074 -0.194 1.377 -0.046 -0.024 0.110 -0.018
0.661 -0.400 -0.323 -0.046 1.738 -0.056 -0.018 0.182
-0.089 0.057 0.127 -0.024 -0.056 0.013 -0.003 -0.009
0.015 -0.012 -0.025 0.110 -0.018 -0.003 0.010 -0.003
0.139 -0.086 -0.056 -0.018 0.182 -0.009 -0.003 0.023
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 996.68823 996.68823 996.68823
Ewald 11036.80983 -5837.13253 15764.37855 478.65125 -6750.35978 10773.09449
Hartree 20334.42297 8417.12198 26244.21883 347.15428 -4610.20130 9559.21692
E(xc) -3321.76451 -3344.66382 -3331.49785 0.45430 -9.66407 2.12378
Local -41465.11176-13175.69260-52375.51411 -762.19154 11172.42944-20378.37831
n-local -1493.17510 -1470.47541 -1458.01846 3.60070 8.84609 11.74019
augment 160.84096 163.72172 166.50980 -2.70772 -0.85248 4.79180
Kinetic 13769.78738 14383.33577 14102.33977 -70.19086 277.16672 -8.13720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.4979897 132.9033349 109.1047624 -5.2296039 87.3646291 -35.5483404
in kB 9.3281116 67.0201011 55.0190273 -2.6371692 44.0559770 -17.9262121
external PRESSURE = 43.7890800 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3177.18
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.133E+03 0.470E+02 -.201E+03 -.136E+03 -.417E+02 0.199E+03 0.416E+00 -.338E+01 0.303E+01 0.438E-03 0.844E-04 -.635E-04
0.100E+03 0.398E+02 -.138E+03 -.100E+03 -.397E+02 0.137E+03 -.206E+00 0.604E+00 0.967E+00 0.407E-03 0.103E-03 -.249E-03
0.205E+03 0.242E+02 -.106E+03 -.205E+03 -.242E+02 0.107E+03 0.342E+00 -.517E+00 0.137E+00 0.429E-03 0.443E-04 -.300E-03
0.852E+02 0.752E+02 -.825E+02 -.829E+02 -.735E+02 0.784E+02 -.781E+00 -.216E+01 0.309E+01 0.423E-03 -.654E-04 -.108E-03
0.272E+03 -.155E+02 -.875E+02 -.274E+03 0.164E+02 0.882E+02 0.254E+01 -.776E+00 -.123E+01 0.468E-03 0.305E-04 -.507E-03
0.252E+03 -.423E+01 -.120E+03 -.254E+03 0.402E+01 0.121E+03 0.612E+00 0.775E+00 -.976E+00 0.369E-03 0.735E-04 -.543E-03
0.143E+03 0.725E+02 -.122E+03 -.145E+03 -.743E+02 0.125E+03 0.307E+00 0.267E+01 -.273E+01 0.371E-03 0.173E-03 -.506E-03
0.261E+02 0.376E+02 -.103E+03 -.216E+02 -.391E+02 0.104E+03 -.433E+01 0.255E+01 0.673E+00 0.340E-03 0.196E-03 -.364E-03
0.175E+03 0.105E+03 -.143E+03 -.181E+03 -.110E+03 0.147E+03 0.464E+01 0.416E+01 -.529E+01 0.209E-03 -.268E-04 -.181E-03
0.197E+03 -.202E+02 -.155E+03 -.194E+03 0.149E+02 0.157E+03 -.464E+00 0.433E+01 -.187E+01 0.256E-03 -.285E-04 -.426E-03
0.189E+03 -.266E+03 -.230E+03 -.189E+03 0.273E+03 0.232E+03 -.182E+00 -.555E+01 0.260E+01 0.750E-04 -.173E-03 -.137E-03
0.311E+03 -.204E+03 -.173E+03 -.316E+03 0.207E+03 0.176E+03 0.448E+01 -.642E+00 0.693E+00 0.232E-03 -.187E-03 -.108E-03
0.181E+03 -.240E+03 -.841E+02 -.185E+03 0.245E+03 0.844E+02 0.421E+01 -.403E+01 0.132E+01 0.288E-03 -.230E-03 -.120E-03
-.246E+02 -.328E+03 -.654E+02 0.233E+02 0.329E+03 0.705E+02 0.125E+01 0.359E+01 -.412E+01 -.123E-03 -.327E-03 -.143E-03
-.130E+03 -.376E+03 -.109E+03 0.132E+03 0.381E+03 0.111E+03 -.286E+01 -.109E+01 -.522E+00 -.320E-03 -.312E-03 -.167E-03
0.266E+01 -.324E+03 -.227E+03 -.414E+01 0.331E+03 0.233E+03 -.728E+00 -.269E+01 -.300E+01 -.128E-03 -.204E-03 -.757E-04
-.114E+03 -.265E+03 0.786E+02 0.109E+03 0.268E+03 -.828E+02 0.491E+01 -.188E+01 0.483E+01 0.431E-04 -.187E-04 -.757E-04
-.196E+03 -.199E+03 0.139E+03 0.198E+03 0.199E+03 -.140E+03 -.116E+01 0.185E+00 0.176E+01 -.229E-04 0.187E-03 0.224E-03
-.152E+03 -.187E+03 0.172E+03 0.153E+03 0.187E+03 -.175E+03 -.104E+01 0.140E+00 0.260E+01 0.102E-03 0.116E-03 0.460E-03
-.103E+03 -.220E+03 0.749E+02 0.107E+03 0.219E+03 -.723E+02 -.462E+01 0.175E+01 -.415E+01 0.236E-03 0.523E-04 0.291E-03
-.126E+02 -.222E+03 -.255E+02 0.926E+01 0.223E+03 0.271E+02 0.356E+01 -.174E+00 -.230E+01 0.304E-03 0.330E-04 -.822E-04
-.929E+01 -.234E+03 -.463E+02 0.823E+01 0.235E+03 0.494E+02 0.174E+01 -.159E+00 -.367E+01 0.203E-03 -.121E-03 -.244E-03
-.471E+02 -.128E+03 0.720E+02 0.422E+02 0.129E+03 -.734E+02 0.398E+01 -.101E+01 0.158E+01 -.201E-03 -.108E-03 0.223E-03
-.121E+03 -.167E+03 0.112E+03 0.121E+03 0.167E+03 -.113E+03 0.695E+00 -.623E+00 0.888E+00 -.304E-03 -.144E-03 0.822E-04
-.407E+02 -.231E+03 0.355E+02 0.395E+02 0.231E+03 -.366E+02 0.178E+01 -.441E+00 0.203E+00 -.268E-03 0.147E-03 0.106E-03
-.863E+02 -.249E+03 0.834E+02 0.854E+02 0.251E+03 -.919E+02 0.347E+01 -.155E+01 0.515E+01 -.152E-03 0.201E-03 0.180E-03
0.210E+02 -.246E+03 -.678E+02 -.232E+02 0.246E+03 0.703E+02 0.295E+01 0.899E+00 -.336E+01 -.176E-03 0.244E-03 0.193E-03
-.327E+02 -.192E+03 -.671E+02 0.328E+02 0.192E+03 0.674E+02 -.684E+00 0.367E+00 -.839E+00 -.154E-03 0.924E-04 0.181E-03
-.166E+03 -.167E+03 0.316E+02 0.166E+03 0.167E+03 -.319E+02 -.131E+01 0.266E+00 0.357E-01 -.169E-03 -.199E-03 0.168E-03
-.168E+03 -.150E+03 0.138E+03 0.170E+03 0.151E+03 -.140E+03 -.156E+01 -.832E+00 0.197E+01 -.286E-03 -.330E-03 0.594E-04
-.165E+03 -.143E+03 -.694E+02 0.169E+03 0.142E+03 0.723E+02 -.331E+01 0.215E+01 -.264E+01 -.192E-03 -.134E-03 0.191E-03
-.195E+02 -.175E+03 -.110E+03 0.245E+02 0.174E+03 0.111E+03 -.415E+01 0.102E+01 -.143E+01 -.397E-04 0.147E-03 0.195E-03
-.411E+02 -.989E+02 -.162E+03 0.375E+02 0.101E+03 0.162E+03 0.567E+01 -.195E+01 0.143E+01 0.327E-04 0.985E-04 0.202E-03
0.787E+02 0.325E+02 -.272E+03 -.796E+02 -.347E+02 0.275E+03 0.918E+00 0.219E+01 -.249E+01 0.225E-03 0.151E-03 0.177E-03
0.107E+03 0.119E+03 -.219E+03 -.109E+03 -.122E+03 0.219E+03 0.239E+01 0.148E+01 -.109E+01 0.356E-03 0.197E-03 0.727E-04
-.402E+00 0.276E+02 -.112E+03 0.551E+01 -.314E+02 0.114E+03 -.663E+01 0.282E+01 -.182E+01 0.250E-03 0.271E-03 -.735E-04
-.869E+02 -.968E+02 -.290E+02 0.879E+02 0.100E+03 0.271E+02 0.672E+00 -.527E+00 0.357E+01 -.944E-05 0.263E-03 0.138E-05
-.161E+03 -.143E+03 -.623E+02 0.163E+03 0.147E+03 0.639E+02 -.202E+01 -.198E+01 0.143E+01 -.233E-04 0.191E-03 0.965E-04
0.194E+03 0.941E+02 -.112E+02 -.199E+03 -.977E+02 0.729E+01 0.558E+01 0.260E+01 0.404E+01 0.387E-03 0.354E-03 -.128E-03
0.243E+03 -.248E+02 0.185E+01 -.244E+03 0.268E+02 -.232E+01 0.126E+01 -.199E+01 0.646E+00 0.329E-03 0.365E-03 -.254E-03
0.227E+03 -.596E+02 0.293E+02 -.229E+03 0.611E+02 -.301E+02 0.198E+01 -.211E+01 0.681E+00 0.242E-03 0.285E-03 -.245E-03
0.107E+03 0.725E+01 0.430E+01 -.104E+03 -.493E+01 -.155E+01 -.413E+01 -.292E+01 -.361E+01 0.114E-03 0.113E-03 -.116E-03
0.719E+02 0.145E+03 -.840E+01 -.717E+02 -.148E+03 0.820E+01 -.826E+00 0.263E+01 0.232E+00 0.105E-03 0.135E-03 -.717E-04
0.111E+03 0.181E+03 -.535E+02 -.111E+03 -.184E+03 0.554E+02 -.161E+01 0.184E+01 -.109E+01 0.247E-03 0.259E-03 -.131E-03
0.766E+02 -.965E+02 -.547E+02 -.811E+02 0.972E+02 0.520E+02 0.325E+01 0.841E+00 0.321E+01 0.885E-04 -.113E-03 -.246E-03
0.217E+02 -.780E+02 -.961E+02 -.224E+02 0.786E+02 0.965E+02 0.905E+00 0.469E+00 0.112E+01 0.234E-03 0.130E-03 -.284E-03
0.752E+02 -.173E+03 -.336E+02 -.758E+02 0.174E+03 0.333E+02 0.103E+01 -.216E+00 0.675E+00 0.908E-04 0.363E-03 -.452E-03
0.359E+02 -.617E+02 0.319E+02 -.375E+02 0.576E+02 -.355E+02 0.186E+01 0.285E+01 0.289E+01 -.210E-04 0.191E-03 -.450E-03
0.121E+03 -.253E+03 -.560E+02 -.122E+03 0.256E+03 0.570E+02 0.150E+01 -.176E+01 -.257E+00 0.115E-04 0.701E-03 -.626E-03
0.137E+03 -.205E+03 -.139E+03 -.138E+03 0.205E+03 0.140E+03 -.274E+00 -.220E+01 -.570E+00 0.373E-04 0.540E-03 -.542E-03
0.594E+02 -.323E+02 -.222E+03 -.632E+02 0.294E+02 0.228E+03 0.126E+01 0.193E+01 -.385E+01 0.126E-03 0.138E-03 -.441E-03
0.704E+01 0.172E+02 -.167E+03 -.626E+01 -.197E+02 0.169E+03 -.244E+01 0.180E+01 -.513E+00 0.384E-03 0.244E-04 -.268E-03
0.864E+02 -.486E+02 -.168E+03 -.897E+02 0.508E+02 0.174E+03 0.303E+00 0.124E+00 -.405E+01 0.969E-04 -.994E-04 -.369E-03
0.876E+02 -.172E+03 -.147E+03 -.833E+02 0.171E+03 0.152E+03 -.324E+01 -.821E+00 -.298E+01 0.130E-05 0.501E-03 -.478E-03
0.905E+02 -.167E+03 -.109E+03 -.933E+02 0.165E+03 0.108E+03 0.222E+01 0.241E+01 0.454E+01 -.115E-04 0.420E-04 -.178E-03
0.228E+03 -.200E+03 -.181E+03 -.230E+03 0.202E+03 0.184E+03 0.182E+01 -.127E+01 -.168E+01 0.126E-04 0.124E-04 -.138E-03
0.300E+03 -.150E+03 -.149E+03 -.303E+03 0.152E+03 0.152E+03 0.197E+01 -.140E+01 -.595E+00 0.419E-04 -.445E-04 -.103E-03
0.176E+03 -.955E+02 -.129E+03 -.176E+03 0.958E+02 0.136E+03 -.873E+00 -.127E+01 -.735E+01 -.724E-04 0.698E-04 0.949E-05
-.760E+02 -.190E+03 0.184E+02 0.766E+02 0.193E+03 -.173E+02 -.300E+01 -.160E+01 -.820E-01 -.321E-07 0.193E-03 -.272E-04
-.123E+03 -.206E+03 0.271E+02 0.127E+03 0.211E+03 -.263E+02 -.397E+01 -.698E+00 0.263E+00 -.258E-04 0.409E-04 -.123E-03
0.612E+02 0.230E+01 0.595E+02 -.606E+02 -.460E+01 -.639E+02 0.144E+01 0.296E+01 0.655E+01 -.192E-03 0.610E-05 -.106E-03
0.173E+03 -.818E+02 -.732E+02 -.178E+03 0.825E+02 0.742E+02 0.267E+01 0.292E+00 -.146E+01 -.970E-04 -.117E-03 -.465E-04
-.124E+02 -.205E+03 -.356E+02 0.932E+01 0.211E+03 0.355E+02 0.511E+01 -.278E+01 0.798E+00 -.171E-03 -.241E-03 0.161E-04
-.203E+03 -.150E+03 0.724E+02 0.204E+03 0.154E+03 -.689E+02 -.111E+01 -.171E+01 -.626E+01 -.107E-03 -.281E-03 0.975E-04
-.299E+03 -.997E+02 0.160E+03 0.302E+03 0.102E+03 -.163E+03 -.205E+01 -.173E+01 0.212E-01 -.179E-03 -.186E-03 0.228E-03
-.225E+03 -.233E+02 0.195E+03 0.229E+03 0.201E+02 -.196E+03 -.418E+01 0.140E+01 0.109E+01 -.640E-04 0.796E-04 -.738E-04
-.246E+03 0.372E+02 0.104E+03 0.253E+03 -.372E+02 -.111E+03 -.446E+01 0.128E+00 0.876E+01 -.793E-04 -.348E-03 -.254E-04
-.179E+03 0.578E+02 0.128E+03 0.180E+03 -.574E+02 -.135E+03 0.313E+00 -.474E+00 0.249E+01 -.146E-03 -.479E-03 0.286E-04
-.162E+03 -.472E+02 0.621E+01 0.165E+03 0.495E+02 -.680E+01 -.133E+01 -.822E+00 0.276E+00 -.201E-03 -.490E-03 -.465E-04
-.153E+03 -.639E+02 0.558E+02 0.154E+03 0.633E+02 -.611E+02 -.578E+00 0.456E+00 0.381E+01 -.264E-03 -.540E-03 0.116E-03
-.107E+03 -.447E+02 -.856E+02 0.109E+03 0.462E+02 0.862E+02 -.248E+01 -.186E+01 -.432E-01 -.905E-04 -.384E-03 -.224E-03
-.412E+02 0.614E+02 -.131E+03 0.414E+02 -.606E+02 0.133E+03 -.504E+00 -.820E+00 -.230E+01 -.194E-04 -.406E-03 -.145E-03
-.274E+02 0.167E+03 -.211E+02 0.274E+02 -.168E+03 0.217E+02 0.313E+00 0.101E+00 -.119E+01 0.109E-03 -.529E-03 0.249E-04
-.858E+02 0.209E+03 0.827E+02 0.840E+02 -.214E+03 -.847E+02 0.406E+01 0.422E+01 -.123E-01 0.305E-04 -.594E-03 0.261E-04
-.197E+02 0.197E+03 -.844E+02 0.200E+02 -.195E+03 0.890E+02 0.590E-01 -.101E+01 -.459E+01 0.231E-03 -.475E-03 0.190E-03
0.419E+02 0.144E+03 -.167E+03 -.465E+02 -.144E+03 0.175E+03 0.224E+01 0.767E+00 -.703E+01 -.245E-04 -.225E-03 0.734E-04
-.421E+02 0.326E+03 -.820E+02 0.400E+02 -.328E+03 0.772E+02 0.132E+01 0.151E+01 0.629E+01 -.173E-03 -.246E-03 0.221E-03
0.856E+02 0.280E+03 -.120E+03 -.892E+02 -.281E+03 0.121E+03 0.317E+01 0.333E+00 -.127E+01 -.372E-04 -.193E-03 0.107E-03
0.281E+02 0.272E+03 -.902E+02 -.292E+02 -.274E+03 0.904E+02 0.172E+01 0.949E+00 0.101E+00 -.156E-03 -.648E-04 -.200E-04
-.196E+03 0.250E+03 -.233E+02 0.197E+03 -.250E+03 0.302E+02 -.146E+01 -.156E+01 -.735E+01 -.174E-03 0.598E-04 0.360E-04
-.337E+03 0.244E+03 0.125E+03 0.338E+03 -.244E+03 -.128E+03 -.113E+01 -.237E+01 0.130E+01 -.359E-03 -.480E-05 -.928E-04
-.263E+03 0.368E+03 0.277E+02 0.265E+03 -.373E+03 -.276E+02 -.296E+01 0.237E+01 -.326E+00 -.290E-03 -.154E-03 0.239E-04
-.130E+03 0.193E+03 -.519E+02 0.123E+03 -.198E+03 0.542E+02 0.393E+01 -.131E+01 0.471E+01 -.299E-03 0.697E-04 -.880E-04
0.466E+02 0.135E+03 -.210E+03 -.480E+02 -.142E+03 0.213E+03 0.721E+00 0.384E+01 -.318E+01 -.149E-03 0.875E-06 -.160E-03
0.706E+02 -.108E+03 -.249E+03 -.677E+02 0.115E+03 0.257E+03 -.230E+01 -.752E+01 -.567E+01 -.115E-03 -.174E-03 -.109E-03
0.117E+02 -.786E+02 -.321E+02 -.103E+02 0.776E+02 0.340E+02 -.617E+01 0.141E+01 -.282E+01 -.161E-03 -.320E-03 0.106E-03
-.820E+02 -.196E+03 0.596E+02 0.845E+02 0.205E+03 -.581E+02 -.153E+01 -.108E+02 -.240E+01 -.174E-03 -.213E-03 0.133E-04
-.272E+03 0.888E+02 0.231E+02 0.280E+03 -.898E+02 -.251E+02 -.750E+01 -.798E+00 -.315E+01 -.144E-03 -.145E-03 0.277E-04
0.138E+02 -.470E+02 0.982E+02 -.168E+02 0.454E+02 -.103E+03 0.497E+01 -.206E+01 0.285E+01 -.180E-03 0.161E-04 0.716E-04
0.137E+03 -.168E+02 0.951E+02 -.138E+03 0.147E+02 -.983E+02 0.944E+00 0.143E+01 0.259E+01 0.171E-03 0.563E-04 0.193E-03
0.293E+03 0.141E+03 0.143E+02 -.296E+03 -.143E+03 -.175E+02 0.302E+01 0.152E+01 0.163E+01 0.170E-03 -.844E-04 0.132E-03
0.246E+03 0.138E+03 0.608E+02 -.250E+03 -.142E+03 -.669E+02 0.391E+01 -.424E+00 0.520E+01 0.105E-03 -.472E-04 -.320E-04
0.289E+03 0.205E+03 -.852E+02 -.292E+03 -.207E+03 0.857E+02 0.279E+01 0.198E+01 -.944E+00 0.136E-03 -.232E-03 0.206E-03
0.152E+03 0.176E+03 -.525E+02 -.153E+03 -.177E+03 0.526E+02 -.408E+00 0.719E+00 -.647E+00 0.130E-03 -.964E-04 0.245E-03
0.756E+02 0.413E+02 0.483E+02 -.764E+02 -.413E+02 -.489E+02 -.986E-01 0.384E+00 -.518E-02 0.162E-03 0.111E-03 0.269E-03
0.647E+02 -.975E+02 0.116E+03 -.651E+02 0.101E+03 -.118E+03 -.464E+00 -.443E+01 0.250E+01 0.146E-03 0.100E-03 0.304E-03
-.317E+02 0.990E+02 0.409E+02 0.333E+02 -.101E+03 -.362E+02 -.207E+01 0.506E+00 -.366E+01 0.277E-05 0.179E-03 0.326E-03
-.163E+02 0.189E+03 -.727E+02 0.203E+02 -.188E+03 0.756E+02 -.272E+01 -.686E+00 -.308E+01 -.724E-04 -.153E-03 0.209E-03
-.177E+03 0.179E+03 0.511E+02 0.174E+03 -.180E+03 -.528E+02 0.503E+01 -.973E+00 0.328E+01 -.360E-03 0.160E-03 0.245E-03
-.183E+03 0.381E+03 -.711E+02 0.186E+03 -.383E+03 0.739E+02 0.457E+00 0.153E+01 -.421E+01 -.443E-03 -.396E-04 0.296E-03
-.220E+03 0.394E+03 0.606E+01 0.223E+03 -.402E+03 -.793E+01 0.114E+01 0.823E+01 0.241E+01 -.309E-03 -.202E-04 0.340E-03
-.295E+03 0.158E+03 0.899E+02 0.302E+03 -.162E+03 -.866E+02 -.565E+01 0.375E+01 -.287E+01 -.134E-03 0.214E-03 0.191E-03
-.343E+03 0.413E+01 0.241E+03 0.349E+03 -.621E+01 -.243E+03 -.180E+01 -.114E+01 -.854E+00 -.264E-03 0.317E-03 0.319E-04
-.297E+03 0.780E+01 0.148E+03 0.301E+03 -.704E+01 -.147E+03 -.148E+01 -.223E+01 0.180E-01 -.368E-03 0.293E-03 0.872E-04
-.383E+02 -.168E+03 0.953E+02 0.354E+02 0.174E+03 -.968E+02 0.127E+01 0.921E-01 0.189E+01 -.211E-04 0.166E-03 -.507E-04
-.269E+03 -.142E+03 0.148E+03 0.271E+03 0.145E+03 -.147E+03 -.413E+00 -.205E+01 0.392E+00 0.412E-04 0.990E-04 0.675E-04
-.182E+03 -.138E+03 0.164E+03 0.183E+03 0.143E+03 -.168E+03 -.285E+01 -.321E+00 0.777E+00 0.146E-03 -.142E-03 0.294E-03
0.438E+01 -.495E+02 0.792E+02 -.348E+01 0.464E+02 -.771E+02 -.786E+00 0.496E+01 -.365E+01 0.476E-04 -.991E-04 0.271E-03
0.235E+03 -.119E+03 -.616E+01 -.239E+03 0.121E+03 0.541E+01 0.256E+01 0.114E+01 -.110E+01 0.156E-03 -.159E-03 0.131E-03
0.250E+03 -.165E+03 -.217E+02 -.256E+03 0.164E+03 0.241E+02 0.566E+01 0.192E+01 -.237E+01 0.195E-04 0.347E-04 -.357E-04
-.623E+02 0.166E+02 0.199E+03 0.594E+02 -.156E+02 -.204E+03 0.252E+01 -.293E+01 0.240E+01 -.911E-04 0.149E-03 0.291E-03
-.139E+03 0.350E+02 0.241E+03 0.139E+03 -.372E+02 -.245E+03 -.193E+00 0.292E+00 0.213E+01 -.102E-03 0.301E-03 -.172E-04
0.435E+02 0.125E+03 0.181E+03 -.447E+02 -.126E+03 -.183E+03 0.187E+01 -.108E+01 -.171E+00 0.193E-04 0.218E-03 0.129E-04
0.477E+02 0.555E+02 0.101E+03 -.480E+02 -.519E+02 -.104E+03 0.771E+00 -.346E+01 0.210E+01 0.121E-03 0.119E-03 0.162E-03
0.104E+03 0.149E+03 0.189E+03 -.108E+03 -.151E+03 -.190E+03 0.496E+01 0.125E+01 -.107E+01 0.185E-03 0.318E-03 -.146E-03
0.283E+02 0.143E+03 0.196E+03 -.291E+02 -.144E+03 -.197E+03 0.615E+00 0.112E+01 -.779E+00 0.116E-03 0.357E-03 -.341E-03
-.155E+03 0.105E+03 0.187E+03 0.155E+03 -.105E+03 -.188E+03 -.550E+00 0.113E+01 -.758E+00 0.484E-05 0.286E-03 -.471E-03
-.257E+03 0.149E+02 0.199E+03 0.259E+03 -.139E+02 -.201E+03 -.291E+01 -.197E+01 0.221E+00 -.171E-03 0.328E-03 -.328E-03
-.113E+03 0.267E+03 0.140E+03 0.112E+03 -.272E+03 -.138E+03 -.300E+00 0.364E+01 -.257E+01 0.223E-04 -.446E-04 -.481E-03
0.153E+02 0.181E+03 0.171E+03 -.119E+02 -.184E+03 -.168E+03 -.214E+01 0.309E+01 -.220E+01 0.264E-03 0.305E-03 -.275E-03
0.560E+02 0.289E+03 0.199E+03 -.586E+02 -.286E+03 -.201E+03 0.219E+01 -.442E+01 0.271E+01 0.119E-03 -.190E-03 -.490E-04
0.205E+03 0.334E+03 0.165E+03 -.208E+03 -.336E+03 -.165E+03 0.241E+01 0.208E+01 -.643E+00 0.124E-03 -.732E-04 0.109E-03
0.220E+03 0.304E+03 0.187E+03 -.222E+03 -.306E+03 -.188E+03 0.273E+01 0.639E+00 0.256E+00 0.143E-03 -.782E-04 0.322E-03
0.340E+02 0.169E+03 0.180E+03 -.314E+02 -.175E+03 -.177E+03 -.243E+01 0.552E+01 -.418E+01 0.897E-04 -.110E-03 0.399E-03
-.909E+02 0.385E+02 0.216E+03 0.925E+02 -.374E+02 -.218E+03 -.217E+01 -.181E+01 0.153E+01 0.192E-05 -.176E-03 0.191E-03
-.493E+02 0.192E+03 0.206E+03 0.527E+02 -.192E+03 -.205E+03 -.545E+01 -.476E+00 -.113E+01 0.471E-04 -.295E-03 -.147E-05
0.367E+02 0.334E+02 0.137E+03 -.357E+02 -.358E+02 -.144E+03 -.618E+00 0.185E+01 0.756E+01 0.231E-03 0.111E-03 0.312E-03
0.805E+02 -.906E+02 0.119E+03 -.828E+02 0.932E+02 -.120E+03 0.252E+01 -.251E+01 0.863E+00 0.325E-03 0.135E-03 0.230E-03
0.124E+03 -.103E+03 0.113E+03 -.124E+03 0.104E+03 -.114E+03 0.452E+00 -.254E+00 0.123E+01 0.444E-03 0.418E-04 -.341E-04
0.801E+02 0.188E+02 0.550E+02 -.801E+02 -.192E+02 -.557E+02 0.480E-01 0.365E+00 0.449E+00 0.370E-03 0.397E-04 -.199E-03
0.361E+02 0.168E+03 -.375E+01 -.353E+02 -.170E+03 0.340E+01 -.112E+01 0.136E+01 0.561E+00 0.364E-03 -.521E-05 -.437E-05
0.181E+02 0.173E+03 0.155E+02 -.164E+02 -.176E+03 -.148E+02 -.186E+01 0.199E+01 -.121E+01 0.302E-03 -.777E-05 0.236E-03
0.118E+03 0.178E+03 -.290E+03 -.119E+03 -.178E+03 0.290E+03 0.683E+00 0.356E+00 -.106E+01 0.562E-03 -.510E-04 0.110E-03
0.235E+03 -.212E+03 -.302E+03 -.234E+03 0.216E+03 0.315E+03 -.158E+00 0.185E+01 -.720E+01 0.309E-03 -.172E-03 -.260E-03
-.176E+03 -.236E+03 0.804E+02 0.179E+03 0.236E+03 -.832E+02 -.285E+01 0.432E+00 0.194E+01 0.786E-04 0.607E-04 0.367E-03
-.576E+02 -.199E+03 -.135E+03 0.583E+02 0.199E+03 0.136E+03 -.566E+00 -.120E+00 -.225E+00 -.151E-03 0.274E-04 0.299E-03
0.482E+02 -.974E+02 -.445E+02 -.495E+02 0.988E+02 0.451E+02 0.161E+01 -.183E+01 -.582E+00 0.553E-04 0.393E-04 -.211E-03
0.157E+03 -.129E+03 -.130E+03 -.157E+03 0.130E+03 0.131E+03 -.184E+01 -.271E+01 0.726E+00 -.494E-04 0.178E-03 -.432E-03
-.262E+03 -.173E+03 0.224E+02 0.257E+03 0.175E+03 -.215E+02 0.591E+01 0.515E+00 -.227E+01 -.235E-03 -.554E-03 0.167E-03
0.361E+02 0.282E+03 -.108E+03 -.387E+02 -.280E+03 0.107E+03 0.148E+00 -.172E+01 0.792E+00 0.290E-05 -.365E-03 0.302E-03
0.651E+02 0.644E+02 0.678E+02 -.647E+02 -.729E+02 -.760E+02 -.139E+01 0.428E+01 0.249E+01 -.152E-03 -.131E-03 0.506E-04
-.768E+02 0.245E+03 0.459E+02 0.782E+02 -.245E+03 -.451E+02 -.142E+00 -.124E+01 -.154E+01 -.236E-03 0.214E-03 0.359E-03
-.149E+02 0.769E+02 0.130E+03 0.137E+02 -.762E+02 -.131E+03 0.749E+00 -.160E+01 0.503E+00 0.815E-05 0.162E-04 0.430E-03
0.119E+02 0.300E+03 0.245E+03 -.119E+02 -.301E+03 -.244E+03 0.411E+00 0.118E+01 -.120E+01 0.207E-03 -.666E-04 -.316E-03
-.296E+03 -.491E+03 0.902E+02 0.335E+03 0.506E+03 -.936E+02 -.406E+02 -.155E+02 0.418E+01 -.303E-03 -.333E-03 -.223E-03
-.851E+02 0.161E+03 -.436E+03 0.132E+03 -.184E+03 0.441E+03 -.481E+02 0.255E+02 -.626E+00 0.461E-03 0.270E-03 0.208E-03
0.322E+03 0.790E+02 -.226E+03 -.369E+03 -.682E+02 0.252E+03 0.481E+02 -.114E+02 -.265E+02 0.319E-03 -.394E-03 0.234E-03
0.791E+02 0.426E+03 0.199E+02 -.574E+02 -.456E+03 -.435E+02 -.263E+02 0.258E+02 0.213E+02 0.231E-04 0.285E-03 0.432E-04
0.471E+03 -.217E+03 -.125E+03 -.520E+03 0.249E+03 0.124E+03 0.478E+02 -.320E+02 0.835E+00 0.481E-03 -.115E-03 -.684E-03
0.123E+03 0.425E+02 -.749E+02 -.126E+03 -.960E+01 0.868E+02 0.385E+01 -.375E+02 -.143E+02 0.495E-03 0.384E-03 -.227E-03
-.254E+03 -.114E+03 0.233E+03 0.296E+03 0.119E+03 -.265E+03 -.427E+02 -.481E+01 0.334E+02 -.457E-03 -.318E-03 0.596E-03
-.800E+02 -.393E+03 -.106E+03 0.660E+02 0.399E+03 0.139E+03 0.170E+02 -.288E+01 -.352E+02 0.863E-04 0.608E-03 -.449E-03
-.400E+03 -.339E+03 0.139E+03 0.418E+03 0.363E+03 -.176E+03 -.175E+02 -.224E+02 0.421E+02 -.429E-03 -.268E-03 0.431E-03
0.318E+03 -.179E+03 -.364E+03 -.357E+03 0.165E+03 0.397E+03 0.396E+02 0.142E+02 -.341E+02 0.239E-03 0.477E-03 0.151E-03
0.402E+03 0.112E+03 -.159E+03 -.417E+03 -.136E+03 0.172E+03 0.137E+02 0.231E+02 -.109E+02 -.261E-03 0.391E-04 0.660E-04
-.597E+02 -.148E+02 -.215E+03 0.966E+02 -.173E+02 0.226E+03 -.382E+02 0.336E+02 -.103E+02 0.119E-03 -.467E-03 -.397E-03
0.161E+03 -.337E+03 0.205E+00 -.185E+03 0.383E+03 0.138E+02 0.247E+02 -.475E+02 -.143E+02 -.948E-04 0.529E-03 -.925E-03
-.859E+02 0.122E+03 -.114E+03 0.115E+03 -.169E+03 0.983E+02 -.301E+02 0.474E+02 0.151E+02 -.690E-04 0.589E-04 -.252E-03
0.366E+03 -.432E+03 -.129E+03 -.411E+03 0.464E+03 0.124E+03 0.454E+02 -.322E+02 0.482E+01 -.993E-04 0.124E-02 -.536E-03
-.454E+03 0.417E+03 0.941E+02 0.479E+03 -.447E+03 -.119E+03 -.258E+02 0.304E+02 0.248E+02 -.415E-03 0.252E-03 -.201E-04
-.151E+03 0.349E+03 0.137E+03 0.136E+03 -.385E+03 -.143E+03 0.182E+02 0.369E+02 0.579E+01 -.800E-04 -.278E-03 -.792E-04
-.346E+03 -.274E+03 -.847E+02 0.386E+03 0.311E+03 0.963E+02 -.393E+02 -.369E+02 -.117E+02 -.331E-03 -.902E-03 0.146E-03
0.137E+03 0.539E+03 -.543E+02 -.173E+03 -.576E+03 0.470E+02 0.376E+02 0.376E+02 0.780E+01 0.720E-03 -.686E-03 0.500E-03
-.107E+03 -.250E+02 -.253E+03 0.131E+03 0.559E+02 0.254E+03 -.297E+02 -.304E+02 0.515E+01 -.116E-03 -.711E-04 0.610E-04
-.270E+03 0.194E+03 0.221E+03 0.250E+03 -.200E+03 -.243E+03 0.274E+02 0.267E+01 0.235E+02 -.403E-04 0.235E-03 -.279E-04
-.355E+03 -.344E+03 0.282E+03 0.388E+03 0.363E+03 -.301E+03 -.349E+02 -.236E+02 0.182E+02 -.448E-03 -.145E-03 0.126E-03
0.573E+03 0.395E+03 0.140E+02 -.595E+03 -.422E+03 0.616E+01 0.219E+02 0.248E+02 -.287E+02 0.160E-03 -.121E-03 -.366E-03
-.163E+03 -.121E+03 0.353E+03 0.179E+03 0.156E+03 -.387E+03 -.175E+02 -.366E+02 0.340E+02 -.111E-03 0.194E-03 0.650E-03
0.137E+03 0.504E+03 -.201E+03 -.174E+03 -.538E+03 0.216E+03 0.380E+02 0.352E+02 -.157E+02 -.265E-03 -.746E-03 0.180E-03
0.193E+02 -.502E+02 0.274E+03 -.310E+02 0.820E+02 -.265E+03 0.141E+02 -.345E+02 -.102E+02 0.143E-03 0.337E-04 0.621E-03
-.394E+03 0.213E+02 0.335E+03 0.444E+03 -.255E+02 -.345E+03 -.534E+02 0.128E+01 0.708E+01 -.395E-03 0.206E-04 0.574E-03
0.382E+03 0.202E+03 -.695E+02 -.424E+03 -.227E+03 0.856E+02 0.439E+02 0.258E+02 -.167E+02 0.560E-03 0.652E-04 0.123E-03
-.548E+03 0.287E+03 0.261E+03 0.591E+03 -.261E+03 -.273E+03 -.445E+02 -.276E+02 0.127E+02 -.109E-03 -.454E-03 -.824E-03
0.396E+03 0.233E+03 0.284E+03 -.448E+03 -.239E+03 -.286E+03 0.545E+02 0.646E+01 0.210E+01 0.710E-03 0.730E-03 -.296E-03
0.808E+02 -.107E+02 -.193E+02 -.861E+02 0.129E+02 0.209E+02 0.528E+01 -.218E+01 -.152E+01 0.629E-04 0.279E-04 -.118E-03
-.406E+02 0.968E+01 -.944E+01 0.456E+02 -.108E+02 0.789E+01 -.501E+01 0.282E+01 0.186E+01 0.427E-04 0.596E-04 -.585E-04
0.122E+03 -.176E+02 -.397E+02 -.129E+03 0.163E+02 0.407E+02 0.621E+01 0.198E+01 -.521E+00 0.901E-04 -.599E-04 -.204E-04
0.666E+02 -.429E+02 0.275E+01 -.708E+02 0.444E+02 -.579E+01 0.416E+01 -.190E+01 0.392E+01 0.880E-04 -.558E-04 -.215E-04
-.814E+02 -.955E+02 -.330E+01 0.883E+02 0.981E+02 0.300E+01 -.611E+01 -.171E+01 0.694E+00 -.101E-03 -.938E-04 -.263E-04
-.206E+02 -.797E+02 -.732E+02 0.253E+02 0.801E+02 0.799E+02 -.426E+01 0.213E+01 -.427E+01 -.392E-04 -.647E-04 0.365E-05
-.691E+02 -.393E+02 0.387E+02 0.743E+02 0.386E+02 -.406E+02 -.533E+01 0.789E+00 0.191E+01 -.211E-04 0.644E-04 0.630E-04
-.417E+02 -.338E+02 0.680E+02 0.429E+02 0.344E+02 -.736E+02 -.106E+01 -.701E+00 0.576E+01 0.278E-04 0.191E-04 0.143E-03
0.702E+01 -.546E+02 -.181E+02 -.112E+02 0.556E+02 0.191E+02 0.533E+01 -.568E+00 -.166E+01 0.957E-04 0.299E-04 -.634E-04
0.101E+02 -.464E+02 -.374E+02 -.114E+02 0.471E+02 0.424E+02 0.119E+01 0.325E+00 -.578E+01 0.702E-04 -.764E-04 -.104E-03
0.413E+02 -.680E+02 -.331E+02 -.453E+02 0.674E+02 0.378E+02 0.363E+01 0.164E+01 -.505E+01 -.161E-04 0.965E-04 -.440E-05
-.524E+02 -.326E+02 0.559E+02 0.556E+02 0.341E+02 -.604E+02 -.326E+01 -.145E+01 0.456E+01 -.892E-04 -.110E-03 0.372E-04
0.428E+02 0.248E+02 -.842E+02 -.428E+02 -.289E+02 0.890E+02 -.380E-01 0.409E+01 -.454E+01 0.535E-04 0.475E-04 0.554E-04
0.629E+02 0.616E+02 -.693E+02 -.672E+02 -.640E+02 0.714E+02 0.486E+01 0.102E+01 -.308E+01 0.101E-03 0.372E-04 0.464E-04
-.204E+02 -.331E+02 0.199E+02 0.206E+02 0.364E+02 -.229E+02 0.708E-01 -.317E+01 0.467E+01 -.486E-05 0.664E-04 -.210E-04
-.843E+02 -.503E+02 0.169E+02 0.893E+02 0.527E+02 -.179E+02 -.486E+01 -.581E+00 0.320E+01 -.474E-04 0.457E-04 0.154E-04
0.751E+02 -.236E+02 0.234E+01 -.760E+02 0.291E+02 -.136E+01 0.682E+00 -.566E+01 -.111E+01 0.840E-04 0.107E-03 -.867E-04
0.725E+02 -.421E+02 0.127E+02 -.775E+02 0.451E+02 -.143E+02 0.506E+01 -.278E+01 0.156E+01 0.408E-04 0.106E-03 -.919E-04
0.475E+00 0.528E+02 -.843E+01 0.254E+00 -.583E+02 0.709E+01 -.681E+00 0.568E+01 0.146E+01 0.183E-04 -.276E-04 -.166E-04
0.141E+02 0.618E+02 -.272E+02 -.107E+02 -.649E+02 0.297E+02 -.443E+01 0.305E+01 -.210E+01 0.839E-04 0.487E-04 -.133E-04
0.463E+02 -.783E+02 -.250E+01 -.498E+02 0.824E+02 0.296E+01 0.378E+01 -.425E+01 -.555E+00 -.626E-04 0.245E-03 -.192E-03
-.785E+01 0.359E+02 -.376E+02 0.113E+02 -.410E+02 0.376E+02 -.362E+01 0.471E+01 0.412E+00 0.122E-03 -.408E-04 -.535E-04
0.741E+02 -.647E+02 -.608E+02 -.771E+02 0.678E+02 0.646E+02 0.298E+01 -.336E+01 -.381E+01 -.195E-04 0.309E-04 -.422E-04
0.104E+03 -.307E+02 -.283E+02 -.109E+03 0.302E+02 0.286E+02 0.575E+01 0.632E+00 -.168E+00 0.285E-04 -.650E-05 -.161E-04
-.907E+02 -.280E+02 0.673E+02 0.918E+02 0.300E+02 -.698E+02 -.231E+01 0.132E+01 0.386E+01 -.141E-05 0.828E-04 -.175E-04
-.805E+02 -.494E+02 0.298E+02 0.857E+02 0.514E+02 -.300E+02 -.602E+01 -.797E+00 0.726E+00 -.309E-04 0.116E-04 -.360E-04
0.840E+02 -.142E+02 -.583E+02 -.894E+02 0.136E+02 0.614E+02 0.518E+01 0.170E+01 -.259E+01 0.251E-05 -.240E-04 -.462E-04
0.151E+02 -.581E+02 -.148E+02 -.180E+02 0.606E+02 0.135E+02 0.437E+01 0.152E+01 0.321E+01 -.424E-04 -.645E-04 0.244E-04
-.102E+03 -.327E+02 0.399E+02 0.107E+03 0.348E+02 -.428E+02 -.464E+01 -.223E+01 0.290E+01 -.599E-04 -.676E-04 0.954E-04
-.118E+03 -.598E+01 0.610E+02 0.123E+03 0.417E+01 -.622E+02 -.444E+01 -.119E+01 -.289E+01 -.239E-04 0.615E-04 -.943E-05
-.322E+02 -.285E+02 -.374E+02 0.367E+02 0.325E+02 0.370E+02 -.440E+01 -.398E+01 0.525E+00 -.101E-04 -.649E-04 -.853E-04
-.295E+01 0.101E+03 0.492E+02 0.405E+00 -.105E+03 -.506E+02 0.428E+01 0.420E+01 -.317E+00 0.342E-04 -.150E-03 0.152E-04
0.494E+02 0.663E+02 -.367E+02 -.543E+02 -.677E+02 0.409E+02 0.466E+01 0.134E+01 -.399E+01 0.782E-04 -.468E-04 0.739E-05
0.329E+02 0.694E+02 -.237E+02 -.377E+02 -.732E+02 0.219E+02 0.481E+01 0.308E+01 0.198E+01 -.190E-05 0.114E-04 -.201E-04
-.115E+03 0.357E+02 0.598E+02 0.120E+03 -.344E+02 -.637E+02 -.440E+01 -.144E+01 0.367E+01 -.103E-03 0.231E-04 -.262E-04
-.117E+03 0.874E+02 0.264E+02 0.122E+03 -.897E+02 -.270E+02 -.472E+01 -.152E+01 -.131E+01 -.798E-04 0.125E-04 0.388E-04
0.305E+02 0.363E+02 -.836E+02 -.315E+02 -.390E+02 0.911E+02 0.548E+00 0.178E+01 -.647E+01 -.532E-05 0.339E-05 -.560E-04
0.412E+02 -.572E+02 -.101E+03 -.448E+02 0.617E+02 0.106E+03 0.458E+01 -.200E+01 -.311E+01 0.478E-04 -.459E-04 -.729E-04
-.282E+02 -.838E+02 0.539E+02 0.277E+02 0.883E+02 -.581E+02 -.106E+01 -.354E+01 0.477E+01 -.618E-04 -.651E-04 0.365E-05
-.135E+03 0.523E+02 0.159E+02 0.139E+03 -.547E+02 -.153E+02 -.469E+01 -.202E-01 0.192E+01 -.361E-04 -.465E-04 -.171E-04
0.862E+02 0.693E+02 -.421E+02 -.899E+02 -.728E+02 0.455E+02 0.365E+01 0.316E+01 -.345E+01 0.480E-04 -.682E-04 0.267E-05
-.272E+02 -.580E+02 0.576E+02 0.302E+02 0.625E+02 -.604E+02 -.345E+01 -.416E+01 0.307E+01 0.959E-05 0.235E-04 0.832E-04
-.186E+02 0.122E+03 -.468E+02 0.182E+02 -.127E+03 0.529E+02 0.647E+00 0.446E+01 -.502E+01 -.122E-03 -.918E-04 0.875E-04
-.384E+02 0.138E+03 -.188E+02 0.366E+02 -.144E+03 0.192E+02 0.416E+01 0.499E+01 0.269E+00 -.659E-04 -.651E-04 0.108E-03
-.894E+02 -.458E+02 0.803E+02 0.913E+02 0.492E+02 -.834E+02 -.128E+00 -.396E+01 0.362E+01 -.641E-04 0.780E-04 -.138E-04
-.768E+02 -.318E+02 0.565E+02 0.815E+02 0.359E+02 -.565E+02 -.464E+01 -.379E+01 0.143E+00 -.895E-04 0.628E-04 0.176E-04
-.115E+03 -.225E+02 0.545E+02 0.120E+03 0.226E+02 -.553E+02 -.509E+01 0.106E+01 -.822E-01 -.295E-04 0.388E-04 0.291E-04
-.848E+02 -.275E+02 0.490E+02 0.890E+02 0.317E+02 -.517E+02 -.393E+01 -.415E+01 0.229E+01 0.101E-06 -.583E-04 0.104E-03
0.972E+02 -.178E+02 -.221E+02 -.103E+03 0.194E+02 0.219E+02 0.576E+01 -.146E+01 -.603E-01 0.679E-04 -.474E-04 0.226E-04
0.120E+03 -.240E+02 -.329E+02 -.124E+03 0.225E+02 0.350E+02 0.357E+01 0.365E+01 -.291E+01 0.133E-04 0.638E-05 -.193E-04
0.478E+02 0.469E+02 0.428E+02 -.524E+02 -.486E+02 -.432E+02 0.542E+01 0.179E+01 -.570E+00 0.867E-04 0.801E-04 -.324E-04
-.981E+02 -.154E+02 0.424E+02 0.104E+03 0.173E+02 -.432E+02 -.567E+01 -.173E+01 0.718E+00 -.704E-04 0.805E-04 -.104E-03
0.821E+02 0.901E+02 0.349E+02 -.859E+02 -.946E+02 -.329E+02 0.356E+01 0.451E+01 -.194E+01 0.483E-04 0.437E-04 0.364E-05
0.879E+02 0.815E+02 0.464E+02 -.937E+02 -.817E+02 -.480E+02 0.584E+01 -.231E+00 0.112E+01 0.459E-04 -.182E-04 0.119E-03
-.443E+02 -.502E+02 0.620E+02 0.476E+02 0.542E+02 -.641E+02 -.356E+01 -.427E+01 0.206E+01 -.171E-04 -.508E-04 0.468E-04
-.575E+02 0.571E+02 0.514E+02 0.605E+02 -.586E+02 -.508E+02 -.599E+01 0.239E+00 -.164E+01 -.676E-05 -.975E-04 -.326E-04
0.121E+02 -.433E+02 0.393E+02 -.158E+02 0.480E+02 -.380E+02 0.373E+01 -.455E+01 -.132E+01 0.423E-04 0.582E-04 0.872E-04
0.428E+02 -.516E+02 0.445E+02 -.454E+02 0.546E+02 -.485E+02 0.257E+01 -.301E+01 0.413E+01 0.890E-04 0.148E-04 -.551E-04
-.277E+01 0.783E+02 -.544E+01 0.569E+01 -.827E+02 0.451E+01 -.327E+01 0.458E+01 0.114E+01 0.104E-03 -.454E-04 0.730E-05
-.869E+01 0.766E+02 -.869E+01 0.115E+02 -.797E+02 0.126E+02 -.290E+01 0.299E+01 -.421E+01 0.817E-04 -.624E-04 0.979E-04
0.140E+02 0.545E+02 -.867E+02 -.142E+02 -.570E+02 0.896E+02 0.349E+00 0.395E+01 -.460E+01 0.983E-04 -.476E-04 0.108E-03
0.161E+02 0.367E+01 0.171E+02 -.155E+02 -.524E+01 -.223E+02 -.607E+00 0.158E+01 0.533E+01 0.809E-04 0.259E-05 -.941E-04
-----------------------------------------------------------------------------------------------
-.333E+02 0.178E+02 -.353E+01 -.229E-11 0.165E-12 -.141E-11 0.333E+02 -.178E+02 0.350E+01 0.618E-02 -.212E-03 -.307E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.55741 3.25744 3.73484 -2.851951 1.925667 1.248089
2.16293 4.39853 2.79916 0.140257 0.624820 0.354411
0.92051 4.95312 3.18857 -0.285375 -0.446065 0.700886
0.36501 4.21402 4.42781 1.597611 -0.414943 -1.008510
0.34627 6.03773 2.49463 0.638774 0.075562 -0.527360
1.08450 6.59396 1.41504 -0.915972 0.568885 0.240553
2.33576 6.01892 1.03238 -1.110941 0.796965 0.341407
2.88678 4.94627 1.69847 0.141561 1.007149 1.773384
2.88029 6.72716 -0.05926 -0.774229 -0.111923 -1.550099
0.72404 7.83112 0.59275 2.564380 -0.891533 0.435160
2.26679 9.16876 13.51226 -0.197790 1.832401 4.924192
1.32142 9.71692 12.63301 -0.231925 2.550219 3.266359
1.73956 10.60574 11.58002 -0.005548 0.758877 1.664967
3.06141 11.07468 11.44316 -0.037458 3.826548 1.008614
4.05098 10.54698 12.38984 -0.451090 3.830154 1.353357
3.70529 9.67052 13.37531 -2.212256 4.446537 2.613881
2.46681 12.30551 9.37627 0.100312 0.489555 0.595410
2.74648 12.44675 7.99806 0.406735 0.097262 0.355083
1.73087 12.78831 7.08033 -0.327872 0.248755 0.153021
0.40015 12.96863 7.53035 -0.539140 0.581773 -1.489794
0.14709 12.77835 8.87962 0.214726 0.619804 -0.710873
1.13963 12.47831 9.79896 0.677780 0.882429 -0.623273
14.04848 13.78318 5.13738 -0.991392 0.099955 0.099651
12.56954 14.06957 4.77069 0.670862 -0.298764 0.253369
11.74606 13.74632 5.91135 0.518831 0.344994 -0.895950
12.57944 13.35451 6.98971 2.572340 0.868483 -3.347053
10.33541 13.84336 5.83301 0.734933 1.048666 -0.846759
9.76895 14.28728 4.65695 -0.601538 0.458042 -0.493993
10.56284 0.00404 3.53774 -0.724748 0.058076 -0.275271
11.98841 14.56048 3.58705 -0.116097 -0.004138 0.087814
9.65845 0.55946 2.50062 0.774097 1.136111 0.301868
8.29075 14.45266 4.39734 0.881578 0.687808 -0.676789
6.95737 0.95447 2.47200 2.056909 0.582261 1.561528
5.74939 0.66635 3.12094 0.033774 -0.031027 0.296042
4.57607 1.28273 2.74009 0.340914 -1.362491 -1.153378
4.58047 2.25782 1.70341 -1.527477 -0.998809 0.566400
5.70464 2.45769 1.00045 1.650162 2.730891 1.634323
6.92377 1.79414 1.34722 0.149021 2.227048 2.953507
2.28261 2.31042 0.71430 0.336367 -0.991664 0.129314
1.14433 2.99662 0.26338 0.078177 -0.005261 0.175655
0.15857 2.33698 14.21725 0.104381 -0.555974 -0.079561
0.33479 0.98650 13.83317 -0.893866 -0.592950 -0.859308
1.46818 0.29347 14.32278 -0.623620 -0.085906 0.032819
2.40448 0.94281 0.43797 -1.415312 -0.380544 0.792184
14.26501 13.66334 12.27438 -1.184943 1.492268 0.443868
13.07648 13.47509 11.30174 0.299055 1.006709 1.457140
12.19007 14.58609 11.38761 0.369930 0.308378 0.394255
12.70320 0.92756 12.40979 0.265433 -1.307712 -0.757201
11.00509 14.61243 10.58019 0.106252 0.562989 0.721827
10.77177 13.58104 9.69073 -1.083489 -1.855360 0.118772
11.74405 12.48953 9.58480 -2.482491 -0.942246 1.896000
12.86371 12.40349 10.44078 -1.655520 -0.649216 1.453778
11.36333 11.54003 8.36588 -3.009236 2.356400 2.092811
9.65448 13.37730 8.62369 1.001093 -0.886923 1.308333
9.35191 11.58876 6.57173 -0.572888 1.059118 3.138637
7.92303 11.48120 6.57513 0.293716 0.253134 0.881576
7.27827 10.63379 5.69212 -1.748028 0.748408 1.639611
7.96950 9.92124 4.77198 -0.722969 -1.009245 -0.501232
9.35848 10.26887 4.61640 -2.412676 1.102308 1.051558
10.02521 11.08502 5.50756 -0.023631 4.031827 1.119757
7.41965 8.89615 2.35985 2.046206 0.655478 2.060188
6.38609 8.56784 1.65668 -2.375304 1.002171 -0.455324
6.50456 8.54634 0.25838 2.047114 3.765853 0.657235
7.70014 8.85805 14.25463 0.173836 2.381626 -2.718796
8.73459 9.33715 0.30684 1.253902 0.792156 -2.830650
8.68642 9.30512 1.63081 0.101286 -1.852928 0.588976
7.07564 7.60913 11.78748 2.611105 0.128503 1.996628
7.40381 7.71057 10.55180 1.954036 -0.070999 -4.180579
8.44271 8.68684 10.43635 1.425908 1.511864 -0.304401
8.76266 9.32183 11.81432 -0.205568 -0.100620 -1.462652
9.03494 8.94958 9.20364 -0.453344 -0.332223 0.569793
8.55989 8.22925 8.06490 -0.280757 -0.053490 -0.422219
7.51364 7.27143 8.20593 0.290605 -0.254064 -0.634189
6.96711 6.98868 9.39527 2.296034 -0.579676 -1.996331
7.14226 6.62321 6.91538 0.363268 0.573129 -0.009524
8.91540 8.25304 6.72035 -2.291573 0.702070 1.627679
8.10152 6.78624 4.52789 -0.825383 -0.981250 1.424008
6.98389 6.15529 4.04516 -0.411434 -1.094585 -0.217607
6.89092 5.81314 2.71917 0.627191 -0.507469 0.307353
7.93467 6.15318 1.84990 -0.642586 -1.262410 -0.421255
9.08013 6.72622 2.29296 0.182945 -2.457865 -2.009886
9.18707 6.99088 3.62516 -0.627614 -2.292679 -0.192809
6.67819 6.69364 0.00348 -2.309522 -6.468232 7.071007
5.47135 6.88236 0.70901 -0.642468 -3.182151 -0.443689
4.40329 7.56421 0.09809 0.533246 -0.249697 1.919327
4.45775 7.93023 13.32395 -4.757175 0.423814 -0.969922
5.70644 8.06494 12.83973 0.954612 -1.595773 -0.893832
6.85994 7.24533 13.58429 0.188919 -1.816423 -5.203496
3.33819 9.02401 11.18115 1.987004 -3.751307 -2.378601
1.98126 8.99513 10.64425 -0.241529 -0.698947 -0.628623
1.14341 8.11232 11.40043 -0.053362 -1.129767 -1.543307
1.88219 7.62033 12.52697 -0.827091 -4.699050 -0.915768
14.52919 7.81192 10.97842 -0.144565 0.048774 -0.538903
14.14363 8.28432 9.72065 -1.243958 -0.027284 -0.565673
0.23694 9.22001 8.98390 -0.882320 0.356020 -0.640555
1.49060 9.61491 9.43044 -0.920971 -1.116757 -0.425339
14.26412 9.62921 7.69116 -0.464363 -1.390685 1.087106
12.87908 7.93814 8.91343 1.200075 0.566259 -0.129850
12.07403 8.70442 6.53069 2.721598 -1.651974 1.606927
11.14052 7.68594 6.52569 3.832820 -1.229394 -1.376631
10.16206 7.65160 5.50940 4.439978 0.348588 0.539224
10.09114 8.74817 4.48252 1.180359 -0.207453 0.436133
11.23137 9.61536 4.46723 4.254641 -3.228529 -3.067285
12.12854 9.63639 5.43778 2.964280 -1.461899 0.948107
8.46794 10.27549 3.09277 -1.606700 5.622184 0.319040
9.39685 11.18836 2.54419 1.473989 0.497731 1.031719
9.00652 12.24033 1.95386 -1.698446 4.972253 -2.898855
7.57246 12.53603 1.81762 0.109443 1.909484 -1.574223
6.68614 11.71541 2.48222 -1.931854 3.482226 -1.847776
7.05635 10.60736 3.11000 -0.753130 1.059254 0.030851
8.02303 14.66844 0.28132 -0.375403 -1.947037 -2.025094
7.07320 0.94049 14.30501 -0.383836 -1.858088 -1.581016
5.71095 0.52359 14.50966 0.652510 -2.588263 -1.760586
5.67411 14.00044 0.71986 0.415457 0.190778 -0.921955
4.65545 1.24749 13.94312 0.811182 -0.552830 -2.068821
4.91684 2.41130 13.18645 -0.182111 0.112683 -1.418821
6.27820 2.85741 13.02603 -0.442632 0.528076 -1.408012
7.36400 2.15145 13.54460 -0.431162 -0.968909 -1.299812
6.28880 4.16178 12.20271 -1.034618 -1.023583 -0.071063
3.93121 3.32395 12.48559 1.251207 -0.286724 0.114398
4.27772 5.53828 11.02904 -0.350653 -1.865288 0.706699
2.91647 5.57386 10.66529 -0.072537 -0.415638 -0.097084
2.41685 6.60053 9.86530 0.247447 -0.752627 -0.741842
3.27260 7.59152 9.37352 0.147997 -0.688459 -1.216098
4.61132 7.58551 9.72260 -0.488203 -0.672497 -0.310311
5.07634 6.56966 10.56269 -2.062396 -0.460436 -0.338553
2.94040 8.21860 7.09395 0.374128 -0.491340 0.033891
2.28460 8.91856 6.08114 0.203460 0.098837 0.147518
2.47342 8.53751 4.74677 0.002955 0.156711 0.206639
3.28224 7.44843 4.43114 0.064490 -0.017180 -0.217731
3.92054 6.74014 5.44655 -0.239745 0.045128 0.213090
3.76314 7.13236 6.78488 -0.085792 -0.191316 -0.493631
1.43450 3.16968 4.70586 -0.316251 0.398630 -0.382051
2.05434 8.12729 -0.17907 0.110589 5.585986 5.937283
13.96558 13.33185 6.61726 0.642059 0.275592 -0.798089
8.23598 0.44414 3.04616 0.053084 -0.125822 0.342825
14.05139 0.30988 12.90493 0.359418 -0.409339 0.037129
10.08658 12.15418 7.76886 -1.254580 -1.309142 1.191164
7.84959 8.75792 12.67447 0.795365 2.707089 -1.369229
8.03412 7.24028 5.95740 -2.439382 0.124003 0.564122
3.34977 8.10959 12.37830 -1.057471 -4.179877 -5.706892
13.02540 8.74076 7.64429 1.222103 -1.400343 -0.794020
7.14120 13.67177 1.00075 -0.381080 -0.927920 -0.280624
4.81520 4.42120 11.86485 0.389360 0.117146 -0.282705
3.50700 11.97275 10.37522 -2.209881 -0.903758 0.699932
3.59457 2.62133 3.74386 -1.246414 3.092286 4.116708
14.02255 4.44158 5.02445 0.920862 -0.583247 -0.085213
3.95419 6.31203 13.83480 -4.650440 -4.842222 -2.328381
14.43983 8.51381 0.56337 -0.493833 0.530456 -0.052771
3.34076 2.94954 1.42410 0.863518 -4.522235 -2.394765
0.35023 13.88404 4.41918 -0.919201 -0.221887 1.355856
12.15829 13.09262 8.12486 3.010461 2.747581 -2.340515
10.01373 1.07900 1.37439 0.581563 1.808698 5.564607
7.35317 14.13222 5.13951 0.868558 0.362545 -0.967309
7.24970 8.71893 3.97892 -1.294233 -1.146089 1.980027
0.49053 12.85169 12.48632 -1.375266 1.562581 0.504826
12.18914 1.99395 12.74737 1.072968 -1.458337 -0.222948
11.96820 10.56541 8.01768 -0.998508 0.837963 -0.109558
8.64717 14.06050 8.47607 0.715412 -0.840982 -0.286915
7.73326 5.90533 0.47153 -0.186686 1.088308 0.387769
6.02958 6.60350 12.36916 3.109641 1.155878 0.094455
9.62739 10.13595 12.09715 0.667808 0.582952 0.036884
6.28029 5.75733 6.70556 1.133812 0.408517 0.443728
9.84007 9.13453 6.24741 -5.572609 0.441037 5.833196
9.09531 8.65744 3.50025 7.308375 -3.599721 0.737792
4.41034 9.72069 10.75917 -1.412981 -4.383355 -0.577405
1.36766 6.78679 13.46158 0.195717 -2.313508 -8.542026
14.65506 10.46539 6.85646 -1.311358 -1.572048 0.782675
11.97995 7.14201 9.22892 0.928974 1.215203 -0.731341
2.79746 8.59697 8.47069 2.444501 -2.726890 -1.802367
9.27565 -0.02113 0.24235 -3.764035 -2.912076 -3.224895
4.67082 13.37901 1.11280 1.424308 0.261887 -0.589362
7.27854 4.83564 11.88619 -1.039227 -1.553787 -0.082426
2.70116 3.22194 12.41002 1.679350 0.415557 -0.150871
14.07629 6.44282 2.77359 -0.040554 0.068508 0.088302
3.82416 4.50173 1.36637 0.050234 1.678787 0.315585
0.31157 9.40160 12.71311 -0.960044 0.692581 0.518380
0.99170 10.95689 10.87417 -0.043735 -0.385704 0.869068
5.06755 10.83693 12.29479 0.802956 0.889513 0.390432
4.40114 9.25766 14.03802 0.464667 2.571150 2.418380
3.76761 12.29140 7.63197 -0.116907 0.060622 0.033299
1.94533 12.91038 6.01676 0.178024 -0.055513 0.093743
13.82121 12.86508 9.23548 1.127896 0.459193 -0.630177
0.90596 12.38573 10.86378 -0.147599 1.009522 -0.686640
9.74082 13.56976 6.66861 -0.400385 0.988988 -0.404004
12.60626 0.13214 2.72310 -0.076805 -0.000317 0.121426
5.74353 14.63758 3.91675 -0.067900 -0.065743 0.214380
3.65084 1.04730 3.28531 0.564287 -1.440708 -1.031844
5.70189 3.07064 0.08399 0.208664 0.141541 1.725178
7.82144 1.90119 0.72662 0.154258 1.858178 2.184586
1.02188 4.05772 0.47891 -0.200495 -0.212728 -0.130288
13.94870 2.85722 13.93204 0.067807 0.144275 -0.103930
1.60444 13.94369 14.05984 0.048868 0.114681 0.116848
3.26400 0.37739 0.83746 -1.022784 -0.068140 0.329201
10.28193 0.73430 10.68285 0.251317 -0.103848 -0.097060
13.52945 11.55510 10.37198 -0.164802 -0.397470 0.417532
7.36065 12.08258 7.29340 -0.017994 -0.221756 0.002340
6.19418 10.51580 5.71799 -0.072730 0.163113 0.166030
9.89365 9.88999 3.65190 -1.211072 3.395126 1.355285
11.08889 11.22824 5.36824 -0.856307 1.251851 0.590229
5.45390 8.27700 2.10492 -0.226481 1.017237 0.464016
5.63883 8.29953 14.36896 1.416535 3.969707 1.910821
9.60799 9.73618 14.49351 0.244805 -0.093126 0.031250
9.58157 9.58446 2.23469 0.146347 -2.994926 -4.027942
9.83325 9.67773 9.10228 0.081239 0.017568 0.118457
6.18256 6.24464 9.48668 1.726369 -0.441690 -1.709547
6.17453 5.93885 4.70690 -0.233580 -0.101710 0.232827
6.02628 5.29082 2.35603 -0.035507 -0.687882 0.106763
9.88957 6.99875 1.62915 0.116563 -0.044636 -0.201551
10.15069 7.38079 3.99694 0.856426 -3.819407 -1.891511
5.37582 6.60136 1.70531 -0.499436 -0.921178 1.034464
3.50333 7.86428 0.63042 1.077926 2.475249 1.680691
5.92257 8.67303 11.95147 -1.493968 1.021406 0.549859
7.88733 7.25471 13.03750 -0.976338 -2.423538 2.518533
13.87037 7.22958 11.61421 -0.088319 -0.307625 -0.062883
2.08258 10.36635 8.93123 -0.442497 0.306122 0.267324
11.03517 6.98195 7.29050 0.307682 -1.195079 1.176934
9.45605 6.85706 5.44469 2.384806 -1.001708 0.652994
11.18943 10.40635 3.68838 1.713574 -0.651245 0.477962
12.94318 10.35164 5.40391 0.047293 0.264214 0.168098
10.47323 10.88891 2.62880 -0.628192 1.134047 -0.827645
9.69840 12.95914 1.55369 0.325579 0.119124 -0.436268
5.62972 11.97204 2.50175 -0.119651 0.088233 -0.203028
6.37439 9.94202 3.66844 -0.728676 2.106092 -0.840006
3.62973 0.92325 14.09103 0.790807 0.055412 -0.966554
8.39604 2.46807 13.42435 0.144318 0.148111 -0.102597
2.26458 4.77414 11.00401 -0.180934 0.051602 0.042726
1.35362 6.64329 9.64562 0.128001 -0.384532 -0.437734
5.28067 8.35655 9.33794 -0.268521 -0.299946 -0.029721
6.12392 6.57005 10.84517 -3.051438 -1.302098 -1.061438
1.62368 9.74054 6.32744 0.040401 0.195370 -0.074770
1.98200 9.11179 3.95507 -0.025320 -0.057423 0.096738
4.54687 5.87375 5.21007 -0.352293 0.176787 0.203667
4.28415 6.59629 7.57502 -0.058098 -0.098372 -0.266569
1.37868 2.46594 5.52482 0.188018 1.439313 -1.710706
3.41039 7.14667 3.38603 -0.054295 0.007117 0.132441
-----------------------------------------------------------------------------------
total drift: -0.006494 -0.004521 -0.026903
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1585.3343403696 eV
energy without entropy= -1585.2330769727 energy(sigma->0) = -1585.30058590
d Force = 0.1202426E+02[ 0.888E+01, 0.152E+02] d Energy = 0.1207945E+02-0.552E-01
d Force = 0.2890241E+03[ 0.265E+03, 0.313E+03] d Ewald = 0.2890098E+03 0.143E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.4024986E+01 (-0.7414985E+02)
number of electron 830.0000044 magnetization
augmentation part 35.0882561 magnetization
free energy = -0.158935932127E+04 energy without entropy= -0.158932792889E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) :-0.2520475E+01 (-0.2946220E+01)
number of electron 830.0000046 magnetization
augmentation part 34.9637787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5519
0.5519
free energy = -0.159187979637E+04 energy without entropy= -0.159191691971E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1371
total energy-change (2. order) : 0.6757772E+00 (-0.7023589E+00)
number of electron 830.0000041 magnetization
augmentation part 35.0336390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
0.9289 0.3440
free energy = -0.159120401918E+04 energy without entropy= -0.159117802815E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) : 0.2235628E+00 (-0.7641117E-01)
number of electron 830.0000044 magnetization
augmentation part 35.0034729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8809
1.4198 0.9144 0.3086
free energy = -0.159098045634E+04 energy without entropy= -0.159087128352E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) : 0.2247842E-01 (-0.4537212E-01)
number of electron 830.0000042 magnetization
augmentation part 34.9782337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
1.9443 1.0189 0.3097 0.5091
free energy = -0.159095797792E+04 energy without entropy= -0.159088265646E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.2004992E-01 (-0.1544894E-01)
number of electron 830.0000043 magnetization
augmentation part 34.9737217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
2.1540 0.9435 0.9435 0.3085 0.4674
free energy = -0.159093792800E+04 energy without entropy= -0.159083258519E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) : 0.4260146E-03 (-0.5233354E-02)
number of electron 830.0000043 magnetization
augmentation part 34.9767915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
2.2499 1.0423 1.0423 0.5878 0.3103 0.4131
free energy = -0.159093750199E+04 energy without entropy= -0.159084588389E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) : 0.1561739E-02 (-0.9287977E-03)
number of electron 830.0000043 magnetization
augmentation part 34.9694029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
2.3110 1.2714 1.2007 0.8149 0.3102 0.5345 0.3990
free energy = -0.159093594025E+04 energy without entropy= -0.159083844652E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.1077221E-03 (-0.2645158E-03)
number of electron 830.0000043 magnetization
augmentation part 34.9697471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
2.3321 1.8073 0.9759 0.9759 0.8639 0.3101 0.5207 0.3944
free energy = -0.159093604797E+04 energy without entropy= -0.159084015450E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) :-0.3037750E-03 (-0.1102777E-03)
number of electron 830.0000043 magnetization
augmentation part 34.9706850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
2.4110 1.9708 1.0671 1.0671 0.7668 0.3101 0.5888 0.5096 0.3942
free energy = -0.159093635174E+04 energy without entropy= -0.159083985236E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) :-0.1717786E-03 (-0.5714156E-04)
number of electron 830.0000043 magnetization
augmentation part 34.9709141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0093
2.5563 2.0351 1.1557 1.1557 0.7915 0.7915 0.5208 0.3102 0.3970 0.3788
free energy = -0.159093652352E+04 energy without entropy= -0.159083978210E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.2030911E-03 (-0.1308447E-04)
number of electron 830.0000043 magnetization
augmentation part 34.9709638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
2.6855 2.0727 1.2667 1.2667 0.8899 0.8899 0.6698 0.5212 0.3102 0.3978
0.3708
free energy = -0.159093672661E+04 energy without entropy= -0.159084022608E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) :-0.2370450E-03 (-0.5361463E-05)
number of electron 830.0000043 magnetization
augmentation part 34.9707874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
2.7268 2.2689 1.4173 1.4173 0.9102 0.9102 0.7660 0.6538 0.5191 0.3102
0.3964 0.3693
free energy = -0.159093696366E+04 energy without entropy= -0.159084034425E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2242767E-03 (-0.3194603E-05)
number of electron 830.0000043 magnetization
augmentation part 34.9707541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
2.8956 2.4788 1.5168 1.5168 0.9887 0.9887 0.7845 0.7845 0.3102 0.5857
0.5214 0.3966 0.3693
free energy = -0.159093718794E+04 energy without entropy= -0.159084074867E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) :-0.1688309E-03 (-0.2567091E-05)
number of electron 830.0000043 magnetization
augmentation part 34.9707897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
3.4264 2.5128 1.7237 1.3051 1.3051 0.9516 0.9516 0.7880 0.7880 0.3102
0.5736 0.5209 0.3964 0.3693
free energy = -0.159093735677E+04 energy without entropy= -0.159084083649E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.8035126E-04 (-0.9959839E-06)
number of electron 830.0000043 magnetization
augmentation part 34.9707372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
4.2480 2.5693 2.1176 1.4639 1.4639 1.0074 1.0074 0.8079 0.8079 0.7244
0.3102 0.5221 0.5640 0.3965 0.3693
free energy = -0.159093743712E+04 energy without entropy= -0.159084093920E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.3161698E-04 (-0.6005776E-06)
number of electron 830.0000043 magnetization
augmentation part 34.9706955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
5.1381 2.6326 2.2242 1.5366 1.5366 1.0341 1.0341 0.8624 0.8624 0.8192
0.7015 0.3102 0.5215 0.5652 0.3965 0.3693
free energy = -0.159093746873E+04 energy without entropy= -0.159084097734E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.9074924E-05 (-0.1975063E-06)
number of electron 830.0000043 magnetization
augmentation part 34.9706955 magnetization
free energy = -0.159093747781E+04 energy without entropy= -0.159084099107E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.6276 2 -55.4574 3 -55.3559 4 -57.5576 5 -55.4429
6 -55.6543 7 -55.7212 8 -55.4158 9 -58.5629 10 -57.8820
11 -56.8786 12 -56.0315 13 -55.9799 14 -57.3943 15 -55.8263
16 -55.7583 17 -56.4010 18 -55.0931 19 -54.9667 20 -55.9889
21 -54.5666 22 -54.6981 23 -57.5704 24 -55.2219 25 -54.9352
26 -57.3546 27 -54.9392 28 -54.9744 29 -55.1157 30 -55.1918
31 -56.9231 32 -57.2895 33 -55.8845 34 -54.3610 35 -54.7797
36 -55.8998 37 -54.5886 38 -54.8739 39 -55.9887 40 -54.4952
41 -54.3814 42 -55.5077 43 -54.3683 44 -54.4569 45 -57.5516
46 -55.2576 47 -54.9766 48 -57.4876 49 -54.9747 50 -55.0890
51 -56.0922 52 -54.9347 53 -57.9767 54 -57.5978 55 -56.2820
56 -55.1185 57 -55.2186 58 -57.2330 59 -56.5744 60 -55.2452
61 -57.0880 62 -55.0847 63 -56.3472 64 -56.3918 65 -55.0164
66 -55.4020 67 -58.0041 68 -55.7550 69 -55.2827 70 -57.1359
71 -55.1925 72 -54.9377 73 -55.0289 74 -54.9994 75 -57.3386
76 -57.4964 77 -56.0155 78 -54.4389 79 -54.3940 80 -56.0322
81 -54.6034 82 -55.8457 83 -56.8781 84 -55.4843 85 -56.9419
86 -58.1540 87 -57.0916 88 -56.8863 89 -58.3630 90 -56.3917
91 -55.7182 92 -58.1685 93 -54.9885 94 -55.0966 95 -54.9532
96 -55.7196 97 -57.4965 98 -57.3354 99 -56.0636 100 -54.8684
101 -56.3854 102 -58.0239 103 -55.8601 104 -55.1146 105 -57.3638
106 -55.7906 107 -54.9727 108 -56.4392 109 -54.6518 110 -55.4320
111 -57.3199 112 -56.0476 113 -55.2850 114 -57.5631 115 -54.8939
116 -55.0888 117 -55.5383 118 -55.3275 119 -57.7544 120 -57.4841
121 -56.0217 122 -54.7840 123 -54.9056 124 -56.3447 125 -55.0732
126 -54.7398 127 -56.1733 128 -54.4950 129 -54.6181 130 -54.4865
131 -54.5147 132 -54.4687 133 -70.1417 134 -70.3517 135 -70.6971
136 -70.3787 137 -70.2036 138 -70.2060 139 -70.9220 140 -70.9145
141 -72.1266 142 -70.3914 143 -70.8046 144 -70.4783 145 -78.1282
146 -76.9100 147 -76.6509 148 -77.4978 149 -77.2252 150 -77.5078
151 -76.6298 152 -77.2613 153 -76.0290 154 -76.3601 155 -77.0932
156 -76.6479 157 -76.6206 158 -76.9986 159 -76.6719 160 -77.9595
161 -78.4984 162 -75.7834 163 -76.2812 164 -77.4251 165 -78.1858
166 -76.8830 167 -76.7308 168 -76.6223 169 -76.3158 170 -78.0344
171 -76.8528 172 -76.4289 173 -76.8209 174 -76.5090 175 -38.3980
176 -38.3926 177 -39.2988 178 -39.2727 179 -39.0527 180 -40.7750
181 -38.1576 182 -37.9532 183 -38.2003 184 -38.3304 185 -38.6689
186 -37.8968 187 -37.6227 188 -37.8220 189 -38.1403 190 -38.7828
191 -37.7926 192 -37.4852 193 -37.4417 194 -37.7891 195 -37.7417
196 -38.4371 197 -38.0450 198 -38.4779 199 -42.2180 200 -39.0163
201 -39.1588 202 -40.9925 203 -38.2716 204 -39.7854 205 -38.2277
206 -38.7103 207 -38.0094 208 -38.3659 209 -38.3845 210 -39.9510
211 -39.7338 212 -40.4695 213 -40.1152 214 -39.3767 215 -38.1605
216 -38.6981 217 -38.6530 218 -40.0822 219 -39.7540 220 -38.4440
221 -39.5334 222 -38.2987 223 -37.9000 224 -38.5567 225 -38.2863
226 -38.3413 227 -37.7623 228 -38.1592 229 -38.4396 230 -39.4891
231 -37.7957 232 -37.7905 233 -37.7311 234 -37.8298 235 -39.5763
236 -37.8874
E-fermi : 0.4234 XC(G=0): -6.6391 alpha+bet : -5.7380
Fermi energy: 0.4233905148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4207 2.00000
2 -24.4759 2.00000
3 -24.4316 2.00000
4 -24.0935 2.00000
5 -23.7614 2.00000
6 -23.7429 2.00000
7 -23.6085 2.00000
8 -23.5871 2.00000
9 -23.4090 2.00000
10 -23.4058 2.00000
11 -23.2129 2.00000
12 -23.1444 2.00000
13 -23.1263 2.00000
14 -23.0972 2.00000
15 -23.0717 2.00000
16 -22.9646 2.00000
17 -22.8977 2.00000
18 -22.8714 2.00000
19 -22.8603 2.00000
20 -22.8346 2.00000
21 -22.8323 2.00000
22 -22.8112 2.00000
23 -22.7656 2.00000
24 -22.7086 2.00000
25 -22.7012 2.00000
26 -22.5993 2.00000
27 -22.5940 2.00000
28 -22.1423 2.00000
29 -21.5842 2.00000
30 -21.3390 2.00000
31 -21.0206 2.00000
32 -20.3960 2.00000
33 -20.3565 2.00000
34 -20.0131 2.00000
35 -19.6490 2.00000
36 -19.5060 2.00000
37 -19.4695 2.00000
38 -19.3005 2.00000
39 -19.1066 2.00000
40 -19.0903 2.00000
41 -19.0464 2.00000
42 -18.9327 2.00000
43 -18.7018 2.00000
44 -18.6567 2.00000
45 -18.6289 2.00000
46 -18.5207 2.00000
47 -18.2897 2.00000
48 -18.1930 2.00000
49 -18.0953 2.00000
50 -17.9399 2.00000
51 -17.8170 2.00000
52 -17.7551 2.00000
53 -17.6269 2.00000
54 -17.5229 2.00000
55 -17.3940 2.00000
56 -17.2898 2.00000
57 -17.2542 2.00000
58 -17.1019 2.00000
59 -17.0046 2.00000
60 -16.9376 2.00000
61 -16.8601 2.00000
62 -16.7452 2.00000
63 -16.6137 2.00000
64 -16.5600 2.00000
65 -16.4248 2.00000
66 -16.3237 2.00000
67 -16.1575 2.00000
68 -16.0790 2.00000
69 -15.9528 2.00000
70 -15.8441 2.00000
71 -15.7744 2.00000
72 -15.7053 2.00000
73 -15.6166 2.00000
74 -15.4571 2.00000
75 -15.4296 2.00000
76 -15.3433 2.00000
77 -15.2864 2.00000
78 -15.1868 2.00000
79 -15.1761 2.00000
80 -15.1081 2.00000
81 -15.0457 2.00000
82 -14.9446 2.00000
83 -14.8347 2.00000
84 -14.7619 2.00000
85 -14.7048 2.00000
86 -14.6636 2.00000
87 -14.6037 2.00000
88 -14.5093 2.00000
89 -14.4752 2.00000
90 -14.4007 2.00000
91 -14.3133 2.00000
92 -14.2925 2.00000
93 -14.2113 2.00000
94 -14.1941 2.00000
95 -14.1422 2.00000
96 -14.1081 2.00000
97 -13.9917 2.00000
98 -13.9061 2.00000
99 -13.6958 2.00000
100 -13.6426 2.00000
101 -13.6128 2.00000
102 -13.4673 2.00000
103 -13.3584 2.00000
104 -13.2092 2.00000
105 -13.0793 2.00000
106 -12.9789 2.00000
107 -12.9711 2.00000
108 -12.7884 2.00000
109 -12.7439 2.00000
110 -12.6188 2.00000
111 -12.5277 2.00000
112 -12.5070 2.00000
113 -12.4402 2.00000
114 -12.3300 2.00000
115 -12.2387 2.00000
116 -12.1591 2.00000
117 -12.1089 2.00000
118 -11.9973 2.00000
119 -11.9354 2.00000
120 -11.8801 2.00000
121 -11.7377 2.00000
122 -11.7184 2.00000
123 -11.6628 2.00000
124 -11.5698 2.00000
125 -11.5078 2.00000
126 -11.4761 2.00000
127 -11.3671 2.00000
128 -11.3389 2.00000
129 -11.2783 2.00000
130 -11.2694 2.00000
131 -11.1643 2.00000
132 -11.1504 2.00000
133 -11.0742 2.00000
134 -11.0697 2.00000
135 -11.0491 2.00000
136 -11.0095 2.00000
137 -10.9531 2.00000
138 -10.8850 2.00000
139 -10.8428 2.00000
140 -10.7476 2.00000
141 -10.6586 2.00000
142 -10.5464 2.00000
143 -10.4937 2.00000
144 -10.4466 2.00000
145 -10.4175 2.00000
146 -10.3472 2.00000
147 -10.3303 2.00000
148 -10.2363 2.00000
149 -10.1710 2.00000
150 -10.1668 2.00000
151 -10.1063 2.00000
152 -10.0709 2.00000
153 -10.0028 2.00000
154 -9.9443 2.00000
155 -9.9233 2.00000
156 -9.8651 2.00000
157 -9.8148 2.00000
158 -9.7842 2.00000
159 -9.7758 2.00000
160 -9.7296 2.00000
161 -9.6924 2.00000
162 -9.6812 2.00000
163 -9.5959 2.00000
164 -9.5246 2.00000
165 -9.4742 2.00000
166 -9.4718 2.00000
167 -9.3887 2.00000
168 -9.3149 2.00000
169 -9.2764 2.00000
170 -9.2197 2.00000
171 -9.1757 2.00000
172 -9.0929 2.00000
173 -9.0279 2.00000
174 -9.0116 2.00000
175 -8.9548 2.00000
176 -8.9469 2.00000
177 -8.8916 2.00000
178 -8.8233 2.00000
179 -8.7922 2.00000
180 -8.7332 2.00000
181 -8.6969 2.00000
182 -8.6807 2.00000
183 -8.6209 2.00000
184 -8.5869 2.00000
185 -8.4748 2.00000
186 -8.4379 2.00000
187 -8.4039 2.00000
188 -8.3960 2.00000
189 -8.3621 2.00000
190 -8.3366 2.00000
191 -8.3259 2.00000
192 -8.2852 2.00000
193 -8.2339 2.00000
194 -8.2139 2.00000
195 -8.1257 2.00000
196 -8.1095 2.00000
197 -8.0213 2.00000
198 -7.9942 2.00000
199 -7.9537 2.00000
200 -7.9093 2.00000
201 -7.8825 2.00000
202 -7.8651 2.00000
203 -7.8153 2.00000
204 -7.7978 2.00000
205 -7.7687 2.00000
206 -7.7437 2.00000
207 -7.6975 2.00000
208 -7.6611 2.00000
209 -7.6390 2.00000
210 -7.5964 2.00000
211 -7.5698 2.00000
212 -7.5092 2.00000
213 -7.4951 2.00000
214 -7.4765 2.00000
215 -7.4440 2.00000
216 -7.4196 2.00000
217 -7.3830 2.00000
218 -7.3573 2.00000
219 -7.3321 2.00000
220 -7.2962 2.00000
221 -7.2736 2.00000
222 -7.2326 2.00000
223 -7.2137 2.00000
224 -7.1841 2.00000
225 -7.1641 2.00000
226 -7.1414 2.00000
227 -7.1348 2.00000
228 -7.1142 2.00000
229 -7.0992 2.00000
230 -7.0834 2.00000
231 -7.0352 2.00000
232 -7.0129 2.00000
233 -7.0067 2.00000
234 -6.9821 2.00000
235 -6.9728 2.00000
236 -6.9255 2.00000
237 -6.8973 2.00000
238 -6.8747 2.00000
239 -6.8669 2.00000
240 -6.8466 2.00000
241 -6.8270 2.00000
242 -6.8183 2.00000
243 -6.7766 2.00000
244 -6.7601 2.00000
245 -6.7450 2.00000
246 -6.7111 2.00000
247 -6.6917 2.00000
248 -6.6891 2.00000
249 -6.6786 2.00000
250 -6.6524 2.00000
251 -6.6442 2.00000
252 -6.6066 2.00000
253 -6.5829 2.00000
254 -6.5751 2.00000
255 -6.5604 2.00000
256 -6.5541 2.00000
257 -6.5048 2.00000
258 -6.4837 2.00000
259 -6.4755 2.00000
260 -6.4507 2.00000
261 -6.4457 2.00000
262 -6.4288 2.00000
263 -6.4037 2.00000
264 -6.3804 2.00000
265 -6.3689 2.00000
266 -6.3259 2.00000
267 -6.3005 2.00000
268 -6.2747 2.00000
269 -6.2640 2.00000
270 -6.2506 2.00000
271 -6.2332 2.00000
272 -6.2177 2.00000
273 -6.1907 2.00000
274 -6.1578 2.00000
275 -6.1349 2.00000
276 -6.0969 2.00000
277 -6.0898 2.00000
278 -6.0788 2.00000
279 -6.0586 2.00000
280 -5.9993 2.00000
281 -5.9900 2.00000
282 -5.9708 2.00000
283 -5.9654 2.00000
284 -5.8976 2.00000
285 -5.8860 2.00000
286 -5.8522 2.00000
287 -5.8220 2.00000
288 -5.8037 2.00000
289 -5.7778 2.00000
290 -5.7195 2.00000
291 -5.7071 2.00000
292 -5.6763 2.00000
293 -5.6548 2.00000
294 -5.6210 2.00000
295 -5.5950 2.00000
296 -5.5909 2.00000
297 -5.5204 2.00000
298 -5.4848 2.00000
299 -5.4402 2.00000
300 -5.4231 2.00000
301 -5.3624 2.00000
302 -5.3305 2.00000
303 -5.3022 2.00000
304 -5.2784 2.00000
305 -5.2449 2.00000
306 -5.2097 2.00000
307 -5.1618 2.00000
308 -5.1101 2.00000
309 -5.1056 2.00000
310 -5.0603 2.00000
311 -5.0212 2.00000
312 -4.9975 2.00000
313 -4.9236 2.00000
314 -4.9173 2.00000
315 -4.8679 2.00000
316 -4.8386 2.00000
317 -4.8121 2.00000
318 -4.7319 2.00000
319 -4.7167 2.00000
320 -4.6955 2.00000
321 -4.6320 2.00000
322 -4.6049 2.00000
323 -4.5883 2.00000
324 -4.5271 2.00000
325 -4.5228 2.00000
326 -4.4831 2.00000
327 -4.4236 2.00000
328 -4.3948 2.00000
329 -4.3534 2.00000
330 -4.3064 2.00000
331 -4.2648 2.00000
332 -4.2441 2.00000
333 -4.2101 2.00000
334 -4.1587 2.00000
335 -4.1397 2.00000
336 -4.1221 2.00000
337 -4.0463 2.00000
338 -3.9175 2.00000
339 -3.8702 2.00000
340 -3.8040 2.00000
341 -3.7547 2.00000
342 -3.7179 2.00000
343 -3.6774 2.00000
344 -3.6319 2.00000
345 -3.6032 2.00000
346 -3.5452 2.00000
347 -3.4572 2.00000
348 -3.4272 2.00000
349 -3.3665 2.00000
350 -3.3068 2.00000
351 -3.2587 2.00000
352 -3.1945 2.00000
353 -3.1493 2.00000
354 -3.0558 2.00000
355 -3.0029 2.00000
356 -2.9790 2.00000
357 -2.9466 2.00000
358 -2.9165 2.00000
359 -2.8887 2.00000
360 -2.8251 2.00000
361 -2.7900 2.00000
362 -2.7415 2.00000
363 -2.7275 2.00000
364 -2.6888 2.00000
365 -2.6796 2.00000
366 -2.6303 2.00000
367 -2.6062 2.00000
368 -2.5801 2.00000
369 -2.5394 2.00000
370 -2.5093 2.00000
371 -2.4720 2.00000
372 -2.4513 2.00000
373 -2.4285 2.00000
374 -2.4140 2.00000
375 -2.3523 2.00000
376 -2.3343 2.00000
377 -2.3012 2.00000
378 -2.2816 2.00000
379 -2.2226 2.00000
380 -2.1897 2.00000
381 -2.1688 2.00000
382 -2.1512 2.00000
383 -2.0843 2.00000
384 -2.0680 2.00000
385 -2.0621 2.00000
386 -2.0459 2.00000
387 -2.0183 2.00000
388 -1.9947 2.00000
389 -1.9784 2.00000
390 -1.9158 2.00000
391 -1.8537 2.00000
392 -1.8141 2.00000
393 -1.7662 2.00000
394 -1.7386 2.00000
395 -1.7078 2.00000
396 -1.6417 2.00000
397 -1.5804 2.00000
398 -1.5582 2.00000
399 -1.4197 2.00000
400 -1.3772 2.00000
401 -1.3313 2.00000
402 -1.3122 2.00000
403 -1.2262 2.00000
404 -1.1251 2.00000
405 -1.0284 2.00000
406 -0.9411 2.00000
407 -0.8339 2.00000
408 -0.6848 2.00000
409 -0.6639 2.00000
410 -0.5207 2.00000
411 -0.4305 2.00000
412 -0.1456 2.00043
413 -0.0092 2.00912
414 0.3339 1.67975
415 0.3834 1.33140
416 0.4431 0.83375
417 0.5174 0.29333
418 0.6543 -0.06926
419 0.7240 -0.05503
420 0.8218 -0.01641
421 0.8696 -0.00706
422 1.0842 -0.00003
423 1.1654 -0.00000
424 1.2252 -0.00000
425 1.2795 -0.00000
426 1.3452 -0.00000
427 1.5023 -0.00000
428 1.6116 -0.00000
429 1.6338 -0.00000
430 1.7604 -0.00000
431 1.8416 -0.00000
432 1.8782 -0.00000
433 1.9617 -0.00000
434 2.0077 -0.00000
435 2.0488 -0.00000
436 2.0867 -0.00000
437 2.1889 -0.00000
438 2.2574 -0.00000
439 2.3649 -0.00000
440 2.3804 -0.00000
441 2.5025 -0.00000
442 2.6023 -0.00000
443 2.6480 -0.00000
444 2.7239 -0.00000
445 2.8897 -0.00000
446 2.9294 -0.00000
447 3.0056 -0.00000
448 3.0282 -0.00000
449 3.0592 -0.00000
450 3.1302 -0.00000
451 3.1843 -0.00000
452 3.2374 -0.00000
453 3.2722 -0.00000
454 3.2976 -0.00000
455 3.3431 -0.00000
456 3.4344 -0.00000
457 3.4600 -0.00000
458 3.5148 -0.00000
459 3.6277 -0.00000
460 3.6396 -0.00000
461 3.7074 -0.00000
462 3.7776 -0.00000
463 3.8415 -0.00000
464 3.9332 -0.00000
465 3.9917 -0.00000
466 3.9968 -0.00000
467 4.0517 -0.00000
468 4.1090 -0.00000
469 4.1513 -0.00000
470 4.1934 -0.00000
471 4.2426 -0.00000
472 4.2721 -0.00000
473 4.3369 -0.00000
474 4.3528 -0.00000
475 4.3902 -0.00000
476 4.4253 -0.00000
477 4.4777 -0.00000
478 4.4975 -0.00000
479 4.5329 -0.00000
480 4.5559 -0.00000
481 4.5725 -0.00000
482 4.5828 -0.00000
483 4.6061 -0.00000
484 4.6243 -0.00000
485 4.6661 -0.00000
486 4.6891 -0.00000
487 4.7168 -0.00000
488 4.7394 -0.00000
489 4.7802 -0.00000
490 4.8333 -0.00000
491 4.8493 -0.00000
492 4.9299 -0.00000
493 4.9514 -0.00000
494 4.9609 -0.00000
495 4.9911 -0.00000
496 5.0097 -0.00000
497 5.0707 -0.00000
498 5.0898 -0.00000
499 5.1566 -0.00000
500 5.1657 -0.00000
501 5.1858 -0.00000
502 5.2434 -0.00000
503 5.2913 -0.00000
504 5.3154 -0.00000
505 5.3345 -0.00000
506 5.3856 -0.00000
507 5.3958 -0.00000
508 5.4447 -0.00000
509 5.4945 -0.00000
510 5.5280 -0.00000
511 5.5691 -0.00000
512 5.5939 -0.00000
513 5.6236 -0.00000
514 5.6407 -0.00000
515 5.6517 -0.00000
516 5.7178 -0.00000
517 5.7462 -0.00000
518 5.7525 0.00000
519 5.7823 0.00000
520 5.8298 0.00000
521 5.8592 0.00000
522 5.8992 0.00000
523 5.9329 0.00000
524 5.9502 0.00000
525 5.9955 0.00000
526 6.0349 0.00000
527 6.0655 0.00000
528 6.0876 0.00000
529 6.1191 0.00000
530 6.1326 0.00000
531 6.1588 0.00000
532 6.2132 0.00000
533 6.2409 0.00000
534 6.2881 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
10.175 13.531 -0.006 0.002 0.004 0.020 -0.007 -0.019
13.531 17.992 -0.007 0.003 0.006 0.026 -0.009 -0.025
-0.006 -0.007 -4.318 -0.002 0.012 8.451 0.004 -0.019
0.002 0.003 -0.002 -4.310 0.001 0.004 8.437 -0.002
0.004 0.006 0.012 0.001 -4.332 -0.019 -0.002 8.474
0.020 0.026 8.451 0.004 -0.019 -18.675 -0.011 0.029
-0.007 -0.009 0.004 8.437 -0.002 -0.011 -18.652 0.003
-0.019 -0.025 -0.019 -0.002 8.474 0.029 0.003 -18.713
total augmentation occupancy for first ion, spin component: 1
9.734 -4.740 -0.600 0.110 1.029 -0.118 0.025 0.198
-4.740 2.470 0.405 -0.111 -0.624 0.075 -0.018 -0.121
-0.600 0.405 1.542 -0.197 -0.384 0.138 -0.025 -0.064
0.110 -0.111 -0.197 1.422 -0.035 -0.025 0.117 -0.015
1.029 -0.624 -0.384 -0.035 1.906 -0.064 -0.014 0.207
-0.118 0.075 0.138 -0.025 -0.064 0.014 -0.003 -0.011
0.025 -0.018 -0.025 0.117 -0.014 -0.003 0.011 -0.002
0.198 -0.121 -0.064 -0.015 0.207 -0.011 -0.002 0.027
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 996.68823 996.68823 996.68823
Ewald 10936.15234 -5866.15944 15586.19321 489.90589 -6757.23705 10659.85892
Hartree 20192.16682 8408.32981 26116.10164 372.23443 -4566.46075 9461.04695
E(xc) -3326.99875 -3350.32724 -3337.01614 0.46490 -10.03635 2.26054
Local -41186.30007-13126.24410-52054.54668 -801.83340 11122.73822-20170.73738
n-local -1509.05539 -1479.55204 -1466.32501 3.97467 11.41197 13.14464
augment 161.37908 164.74309 167.49169 -2.62266 -0.70470 4.87353
Kinetic 13802.10816 14405.81791 14124.41675 -70.89326 270.15313 -11.02969
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 66.1404182 153.2962025 133.0036951 -8.7694349 69.8644555 -40.5824962
in kB 33.3530947 77.3037561 67.0707104 -4.4222247 35.2310412 -20.4648213
external PRESSURE = 59.2425204 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3177.18
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.149E+03 0.400E+02 -.191E+03 -.157E+03 -.326E+02 0.189E+03 0.324E+00 -.266E+01 0.305E+01 0.642E-03 -.291E-04 0.410E-04
0.981E+02 0.377E+02 -.130E+03 -.977E+02 -.375E+02 0.129E+03 -.369E+00 0.115E+01 0.431E+00 0.562E-03 0.736E-04 -.249E-03
0.203E+03 0.227E+02 -.101E+03 -.203E+03 -.227E+02 0.102E+03 0.497E+00 -.167E+00 -.340E+00 0.538E-03 0.642E-04 -.355E-03
0.676E+02 0.799E+02 -.716E+02 -.606E+02 -.792E+02 0.649E+02 -.792E+00 -.187E+01 0.276E+01 0.543E-03 -.185E-03 -.376E-04
0.269E+03 -.143E+02 -.846E+02 -.270E+03 0.151E+02 0.850E+02 0.226E+01 -.655E+00 -.111E+01 0.425E-03 0.136E-03 -.594E-03
0.250E+03 0.337E+00 -.118E+03 -.251E+03 -.881E+00 0.119E+03 0.417E+00 0.300E+00 -.334E+00 0.381E-03 0.209E-03 -.681E-03
0.149E+03 0.748E+02 -.125E+03 -.151E+03 -.770E+02 0.129E+03 -.269E+00 0.240E+01 -.185E+01 0.401E-03 0.231E-03 -.527E-03
0.263E+02 0.414E+02 -.107E+03 -.224E+02 -.435E+02 0.108E+03 -.411E+01 0.222E+01 0.898E+00 0.514E-03 0.185E-03 -.393E-03
0.174E+03 0.902E+02 -.130E+03 -.178E+03 -.931E+02 0.131E+03 0.463E+01 0.376E+01 -.512E+01 0.839E-04 0.106E-03 -.185E-03
0.170E+03 -.139E+01 -.150E+03 -.160E+03 -.802E+01 0.152E+03 -.795E+00 0.410E+01 -.168E+01 0.201E-03 0.113E-03 -.610E-03
0.181E+03 -.259E+03 -.218E+03 -.180E+03 0.266E+03 0.219E+03 0.337E+00 -.421E+01 0.260E+01 0.671E-04 -.103E-03 -.209E-03
0.304E+03 -.202E+03 -.171E+03 -.308E+03 0.205E+03 0.173E+03 0.441E+01 -.156E+00 0.597E+00 0.263E-03 -.169E-03 -.185E-03
0.178E+03 -.233E+03 -.859E+02 -.182E+03 0.237E+03 0.862E+02 0.384E+01 -.342E+01 0.133E+01 0.343E-03 -.262E-03 -.190E-03
-.279E+02 -.317E+03 -.747E+02 0.270E+02 0.316E+03 0.808E+02 0.157E+01 0.362E+01 -.441E+01 -.235E-03 -.355E-03 -.216E-03
-.123E+03 -.370E+03 -.993E+02 0.125E+03 0.374E+03 0.100E+03 -.304E+01 -.586E+00 -.649E+00 -.432E-03 -.329E-03 -.165E-03
0.110E+02 -.315E+03 -.223E+03 -.139E+02 0.321E+03 0.228E+03 -.120E+01 -.247E+01 -.331E+01 -.137E-03 -.222E-03 -.483E-04
-.113E+03 -.266E+03 0.801E+02 0.108E+03 0.268E+03 -.845E+02 0.482E+01 -.200E+01 0.501E+01 0.588E-04 -.398E-04 -.139E-03
-.196E+03 -.198E+03 0.139E+03 0.198E+03 0.198E+03 -.141E+03 -.101E+01 0.224E+00 0.168E+01 -.924E-05 0.219E-03 0.235E-03
-.152E+03 -.186E+03 0.172E+03 0.152E+03 0.186E+03 -.174E+03 -.116E+01 0.154E+00 0.238E+01 0.128E-03 0.136E-03 0.560E-03
-.106E+03 -.218E+03 0.752E+02 0.111E+03 0.216E+03 -.728E+02 -.435E+01 0.168E+01 -.407E+01 0.258E-03 0.651E-04 0.323E-03
-.129E+02 -.221E+03 -.267E+02 0.936E+01 0.222E+03 0.285E+02 0.327E+01 -.199E+00 -.207E+01 0.384E-03 0.331E-04 -.177E-03
-.995E+01 -.233E+03 -.468E+02 0.913E+01 0.234E+03 0.498E+02 0.186E+01 -.858E-01 -.346E+01 0.265E-03 -.179E-03 -.364E-03
-.325E+02 -.124E+03 0.614E+02 0.242E+02 0.125E+03 -.602E+02 0.392E+01 -.869E+00 0.113E+01 -.285E-03 -.167E-03 0.318E-03
-.115E+03 -.165E+03 0.114E+03 0.114E+03 0.166E+03 -.114E+03 0.346E+00 -.494E+00 0.776E+00 -.324E-03 -.263E-03 0.166E-03
-.312E+02 -.234E+03 0.446E+02 0.292E+02 0.235E+03 -.468E+02 0.146E+01 -.406E-01 -.101E+01 -.285E-03 0.121E-03 0.181E-03
-.876E+02 -.248E+03 0.925E+02 0.872E+02 0.250E+03 -.101E+03 0.354E+01 -.148E+01 0.474E+01 -.193E-03 0.226E-03 0.228E-03
0.170E+02 -.247E+03 -.648E+02 -.186E+02 0.247E+03 0.667E+02 0.315E+01 0.851E+00 -.320E+01 -.252E-03 0.235E-03 0.250E-03
-.385E+02 -.191E+03 -.681E+02 0.390E+02 0.191E+03 0.683E+02 -.181E+00 0.259E+00 -.443E+00 -.243E-03 0.390E-04 0.210E-03
-.171E+03 -.162E+03 0.261E+02 0.172E+03 0.161E+03 -.257E+02 -.117E+01 -.426E-01 0.785E+00 -.277E-03 -.347E-03 0.255E-03
-.165E+03 -.149E+03 0.136E+03 0.167E+03 0.150E+03 -.138E+03 -.144E+01 -.747E+00 0.168E+01 -.372E-03 -.502E-03 0.123E-03
-.159E+03 -.138E+03 -.710E+02 0.163E+03 0.137E+03 0.740E+02 -.326E+01 0.215E+01 -.254E+01 -.345E-03 -.303E-03 0.380E-03
-.311E+02 -.180E+03 -.990E+02 0.392E+02 0.181E+03 0.970E+02 -.389E+01 0.783E+00 -.116E+01 -.612E-04 0.963E-04 0.242E-03
-.384E+02 -.101E+03 -.160E+03 0.350E+02 0.104E+03 0.160E+03 0.538E+01 -.179E+01 0.138E+01 0.783E-04 0.150E-04 0.254E-03
0.801E+02 0.303E+02 -.272E+03 -.811E+02 -.322E+02 0.274E+03 0.985E+00 0.186E+01 -.240E+01 0.355E-03 0.124E-03 0.222E-03
0.112E+03 0.115E+03 -.220E+03 -.114E+03 -.117E+03 0.220E+03 0.237E+01 0.105E+01 -.996E+00 0.504E-03 0.199E-03 0.105E-03
-.121E+01 0.285E+02 -.119E+03 0.575E+01 -.329E+02 0.122E+03 -.751E+01 0.235E+01 -.136E+01 0.394E-03 0.274E-03 -.679E-04
-.957E+02 -.965E+02 -.282E+02 0.981E+02 0.997E+02 0.253E+02 0.111E+01 -.500E+00 0.303E+01 0.410E-04 0.265E-03 0.346E-04
-.160E+03 -.144E+03 -.596E+02 0.162E+03 0.148E+03 0.608E+02 -.202E+01 -.200E+01 0.139E+01 -.141E-04 0.151E-03 0.135E-03
0.202E+03 0.924E+02 -.927E+01 -.208E+03 -.963E+02 0.495E+01 0.604E+01 0.229E+01 0.417E+01 0.501E-03 0.355E-03 -.157E-03
0.243E+03 -.254E+02 0.163E+01 -.245E+03 0.275E+02 -.216E+01 0.125E+01 -.206E+01 0.645E+00 0.383E-03 0.384E-03 -.331E-03
0.227E+03 -.595E+02 0.289E+02 -.228E+03 0.607E+02 -.296E+02 0.187E+01 -.209E+01 0.607E+00 0.286E-03 0.345E-03 -.307E-03
0.105E+03 0.399E+01 0.260E+01 -.102E+03 -.163E+01 0.985E-01 -.388E+01 -.268E+01 -.338E+01 0.158E-03 0.115E-03 -.125E-03
0.716E+02 0.145E+03 -.874E+01 -.714E+02 -.147E+03 0.853E+01 -.881E+00 0.236E+01 0.189E+00 0.153E-03 0.123E-03 -.635E-04
0.112E+03 0.183E+03 -.551E+02 -.112E+03 -.185E+03 0.569E+02 -.139E+01 0.147E+01 -.118E+01 0.327E-03 0.274E-03 -.154E-03
0.891E+02 -.106E+03 -.514E+02 -.960E+02 0.109E+03 0.481E+02 0.298E+01 0.751E+00 0.297E+01 0.143E-03 -.138E-03 -.317E-03
0.246E+02 -.785E+02 -.924E+02 -.251E+02 0.795E+02 0.929E+02 0.462E+00 0.448E+00 0.928E+00 0.369E-03 0.200E-03 -.402E-03
0.760E+02 -.170E+03 -.291E+02 -.766E+02 0.170E+03 0.287E+02 0.741E+00 -.574E+00 0.241E+00 0.120E-03 0.552E-03 -.651E-03
0.268E+02 -.436E+02 0.379E+02 -.260E+02 0.352E+02 -.427E+02 0.152E+01 0.279E+01 0.266E+01 -.345E-04 0.323E-03 -.633E-03
0.116E+03 -.253E+03 -.570E+02 -.117E+03 0.256E+03 0.582E+02 0.110E+01 -.128E+01 0.531E-01 0.631E-05 0.105E-02 -.885E-03
0.131E+03 -.197E+03 -.136E+03 -.131E+03 0.197E+03 0.136E+03 0.392E+00 -.233E+01 -.688E+00 0.456E-04 0.765E-03 -.870E-03
0.599E+02 -.369E+02 -.215E+03 -.634E+02 0.348E+02 0.219E+03 0.895E+00 0.188E+01 -.221E+01 0.191E-03 0.210E-03 -.783E-03
0.104E+02 0.173E+02 -.164E+03 -.101E+02 -.196E+02 0.166E+03 -.247E+01 0.178E+01 -.783E+00 0.604E-03 0.177E-04 -.435E-03
0.979E+02 -.770E+02 -.179E+03 -.105E+03 0.866E+02 0.187E+03 0.230E+00 -.668E+00 -.345E+01 0.131E-03 -.780E-04 -.655E-03
0.669E+02 -.159E+03 -.148E+03 -.586E+02 0.156E+03 0.153E+03 -.330E+01 -.529E+00 -.266E+01 -.169E-04 0.673E-03 -.777E-03
0.940E+02 -.166E+03 -.108E+03 -.973E+02 0.164E+03 0.108E+03 0.176E+01 0.263E+01 0.441E+01 -.924E-04 0.623E-04 -.360E-03
0.227E+03 -.202E+03 -.180E+03 -.228E+03 0.204E+03 0.183E+03 0.187E+01 -.965E+00 -.131E+01 0.299E-04 -.173E-04 -.311E-03
0.300E+03 -.151E+03 -.147E+03 -.304E+03 0.153E+03 0.149E+03 0.149E+01 -.125E+01 -.490E+00 0.838E-04 -.673E-04 -.253E-03
0.169E+03 -.822E+02 -.107E+03 -.168E+03 0.812E+02 0.112E+03 -.362E-01 -.110E+01 -.709E+01 -.140E-03 0.175E-03 -.127E-03
-.694E+02 -.175E+03 0.286E+02 0.694E+02 0.177E+03 -.278E+02 -.296E+01 -.164E+01 -.149E+01 -.138E-03 0.330E-03 -.154E-03
-.125E+03 -.200E+03 0.373E+02 0.129E+03 0.204E+03 -.369E+02 -.379E+01 -.687E+00 -.311E+00 -.938E-04 0.713E-04 -.243E-03
0.410E+02 -.710E+01 0.365E+02 -.373E+02 0.577E+01 -.387E+02 0.225E+01 0.289E+01 0.612E+01 -.173E-03 0.176E-03 0.376E-04
0.180E+03 -.794E+02 -.651E+02 -.187E+03 0.794E+02 0.646E+02 0.228E+01 0.729E-01 -.228E+01 -.473E-04 -.559E-04 0.412E-04
-.113E+02 -.199E+03 -.256E+02 0.831E+01 0.205E+03 0.245E+02 0.507E+01 -.198E+01 0.685E+00 -.150E-03 -.266E-03 0.132E-03
-.190E+03 -.141E+03 0.826E+02 0.191E+03 0.144E+03 -.795E+02 -.139E+01 -.115E+01 -.602E+01 -.731E-04 -.381E-03 0.253E-03
-.298E+03 -.995E+02 0.162E+03 0.301E+03 0.102E+03 -.166E+03 -.149E+01 -.140E+01 -.732E+00 -.198E-03 -.242E-03 0.428E-03
-.223E+03 -.223E+02 0.167E+03 0.227E+03 0.195E+02 -.165E+03 -.387E+01 0.117E+01 0.149E+01 -.998E-04 0.187E-03 0.536E-04
-.231E+03 0.462E+02 0.615E+02 0.235E+03 -.475E+02 -.593E+02 -.436E+01 0.723E+00 0.906E+01 -.133E-03 -.588E-03 0.288E-04
-.178E+03 0.596E+02 0.146E+03 0.181E+03 -.591E+02 -.159E+03 0.134E+01 -.165E+00 0.519E+00 -.190E-03 -.693E-03 0.156E-04
-.160E+03 -.438E+02 0.119E+02 0.164E+03 0.467E+02 -.127E+02 -.153E+01 -.138E+01 -.741E+00 -.293E-03 -.686E-03 -.718E-04
-.143E+03 -.526E+02 0.677E+02 0.141E+03 0.489E+02 -.750E+02 -.966E+00 0.220E+00 0.340E+01 -.278E-03 -.685E-03 0.251E-03
-.105E+03 -.404E+02 -.855E+02 0.106E+03 0.416E+02 0.863E+02 -.230E+01 -.177E+01 -.105E+00 -.124E-03 -.488E-03 -.395E-03
-.392E+02 0.628E+02 -.147E+03 0.390E+02 -.620E+02 0.150E+03 -.123E+01 -.136E+01 -.119E+01 -.542E-04 -.504E-03 -.227E-03
-.284E+02 0.165E+03 -.284E+02 0.284E+02 -.166E+03 0.294E+02 0.202E+00 0.818E-01 -.240E+00 0.149E-03 -.694E-03 -.204E-04
-.883E+02 0.209E+03 0.741E+02 0.867E+02 -.213E+03 -.764E+02 0.383E+01 0.434E+01 0.447E+00 0.300E-04 -.853E-03 0.396E-04
-.320E+02 0.186E+03 -.880E+02 0.353E+02 -.181E+03 0.930E+02 0.129E+00 -.735E+00 -.425E+01 0.260E-03 -.644E-03 0.213E-03
0.318E+02 0.148E+03 -.144E+03 -.347E+02 -.148E+03 0.150E+03 0.181E+01 0.992E+00 -.710E+01 -.284E-04 -.208E-03 -.395E-04
-.500E+02 0.317E+03 -.813E+02 0.481E+02 -.319E+03 0.766E+02 0.148E+01 0.141E+01 0.589E+01 -.240E-03 -.197E-03 0.261E-03
0.835E+02 0.279E+03 -.116E+03 -.868E+02 -.281E+03 0.116E+03 0.299E+01 0.149E+00 -.131E+01 -.558E-04 -.159E-03 0.179E-03
0.249E+02 0.270E+03 -.906E+02 -.257E+02 -.271E+03 0.908E+02 0.204E+01 0.985E+00 0.214E+00 -.171E-03 -.920E-05 0.555E-06
-.195E+03 0.249E+03 -.252E+02 0.195E+03 -.249E+03 0.323E+02 -.184E+01 -.175E+01 -.740E+01 -.184E-03 0.162E-03 0.874E-05
-.337E+03 0.240E+03 0.122E+03 0.339E+03 -.239E+03 -.126E+03 -.108E+01 -.238E+01 0.150E+01 -.430E-03 0.110E-03 -.149E-03
-.256E+03 0.365E+03 0.202E+02 0.258E+03 -.370E+03 -.193E+02 -.254E+01 0.363E+01 -.711E-01 -.420E-03 -.736E-04 -.413E-05
-.116E+03 0.186E+03 -.503E+02 0.108E+03 -.191E+03 0.550E+02 0.400E+01 -.200E+01 0.505E+01 -.230E-03 0.113E-03 -.836E-04
0.488E+02 0.132E+03 -.201E+03 -.505E+02 -.138E+03 0.203E+03 0.698E+00 0.372E+01 -.334E+01 0.116E-03 0.945E-04 -.751E-04
0.716E+02 -.104E+03 -.234E+03 -.696E+02 0.111E+03 0.240E+03 -.193E+01 -.682E+01 -.536E+01 0.107E-03 0.694E-04 -.206E-04
0.147E+02 -.760E+02 -.468E+02 -.140E+02 0.748E+02 0.499E+02 -.546E+01 0.677E+00 -.309E+01 -.568E-04 -.170E-03 0.447E-05
-.996E+02 -.186E+03 0.553E+02 0.104E+03 0.194E+03 -.544E+02 -.137E+01 -.999E+01 -.229E+01 -.109E-03 -.272E-03 0.602E-05
-.266E+03 0.807E+02 0.444E+02 0.274E+03 -.790E+02 -.512E+02 -.650E+01 0.364E-01 -.442E+01 -.105E-03 -.212E-03 0.346E-04
0.152E+02 -.527E+02 0.917E+02 -.173E+02 0.516E+02 -.955E+02 0.510E+01 -.214E+01 0.288E+01 -.360E-03 0.608E-05 0.111E-03
0.144E+03 -.237E+02 0.948E+02 -.146E+03 0.220E+02 -.983E+02 0.607E+00 0.144E+01 0.186E+01 0.180E-03 0.122E-03 0.238E-03
0.297E+03 0.131E+03 0.190E+02 -.300E+03 -.133E+03 -.227E+02 0.281E+01 0.168E+01 0.628E+00 0.153E-03 -.815E-04 0.134E-03
0.234E+03 0.132E+03 0.444E+02 -.238E+03 -.136E+03 -.479E+02 0.369E+01 -.126E+01 0.493E+01 -.266E-04 -.580E-04 -.710E-04
0.286E+03 0.200E+03 -.855E+02 -.289E+03 -.202E+03 0.859E+02 0.273E+01 0.183E+01 -.945E+00 0.159E-03 -.288E-03 0.251E-03
0.147E+03 0.173E+03 -.545E+02 -.148E+03 -.173E+03 0.545E+02 -.111E+00 0.883E+00 -.492E+00 0.148E-03 -.965E-04 0.251E-03
0.727E+02 0.414E+02 0.416E+02 -.734E+02 -.415E+02 -.418E+02 0.253E+00 0.202E+00 0.220E+00 0.143E-03 0.176E-03 0.262E-03
0.621E+02 -.940E+02 0.111E+03 -.626E+02 0.967E+02 -.114E+03 -.490E+00 -.420E+01 0.262E+01 0.163E-03 0.185E-03 0.339E-03
-.236E+02 0.108E+03 0.301E+02 0.240E+02 -.113E+03 -.226E+02 -.190E+01 0.492E+00 -.354E+01 -.901E-05 0.269E-03 0.397E-03
-.293E+02 0.175E+03 -.686E+02 0.363E+02 -.172E+03 0.707E+02 -.253E+01 -.739E+00 -.288E+01 -.761E-04 -.170E-03 0.226E-03
-.166E+03 0.172E+03 0.576E+02 0.163E+03 -.173E+03 -.592E+02 0.488E+01 -.924E+00 0.293E+01 -.489E-03 0.282E-03 0.278E-03
-.173E+03 0.375E+03 -.594E+02 0.175E+03 -.377E+03 0.611E+02 -.117E+00 0.181E+01 -.451E+01 -.581E-03 -.220E-05 0.364E-03
-.217E+03 0.379E+03 0.521E+01 0.220E+03 -.385E+03 -.657E+01 0.153E+01 0.696E+01 0.152E+01 -.423E-03 0.354E-04 0.390E-03
-.294E+03 0.146E+03 0.698E+02 0.301E+03 -.149E+03 -.641E+02 -.506E+01 0.280E+01 -.324E+01 -.243E-03 0.412E-03 0.160E-03
-.331E+03 0.109E+02 0.244E+03 0.335E+03 -.132E+02 -.247E+03 -.213E+01 -.246E+00 -.841E+00 -.424E-03 0.525E-03 0.161E-04
-.291E+03 0.100E+02 0.141E+03 0.296E+03 -.927E+01 -.139E+03 -.856E+00 -.218E+01 0.435E+00 -.539E-03 0.465E-03 0.775E-04
-.383E+02 -.149E+03 0.863E+02 0.359E+02 0.152E+03 -.874E+02 0.575E+00 0.193E+01 0.182E+01 -.679E-04 0.167E-03 0.603E-04
-.270E+03 -.122E+03 0.135E+03 0.273E+03 0.121E+03 -.132E+03 0.402E-01 -.317E+01 0.116E+01 -.686E-04 0.403E-04 0.221E-03
-.176E+03 -.144E+03 0.170E+03 0.176E+03 0.152E+03 -.175E+03 -.335E+01 0.102E+01 0.897E-01 0.825E-04 -.272E-03 0.514E-03
-.229E+00 -.436E+02 0.764E+02 0.205E+01 0.408E+02 -.742E+02 -.402E+00 0.470E+01 -.378E+01 0.102E-03 -.154E-03 0.408E-03
0.232E+03 -.119E+03 -.507E+01 -.237E+03 0.122E+03 0.387E+01 0.180E+01 0.150E+01 -.130E+01 0.349E-03 -.267E-03 0.236E-03
0.240E+03 -.146E+03 -.284E+02 -.245E+03 0.144E+03 0.317E+02 0.613E+01 0.151E+01 -.185E+01 0.216E-03 -.375E-04 0.509E-04
-.477E+02 0.137E+02 0.197E+03 0.425E+02 -.126E+02 -.201E+03 0.230E+01 -.282E+01 0.217E+01 -.298E-03 0.123E-03 0.497E-03
-.135E+03 0.276E+02 0.241E+03 0.134E+03 -.290E+02 -.245E+03 -.557E+00 0.492E+00 0.172E+01 -.114E-03 0.329E-03 0.428E-04
0.412E+02 0.119E+03 0.183E+03 -.419E+02 -.120E+03 -.185E+03 0.201E+01 -.618E+00 -.330E+00 0.107E-03 0.209E-03 0.768E-04
0.338E+02 0.448E+02 0.103E+03 -.310E+02 -.394E+02 -.107E+03 0.420E+00 -.337E+01 0.195E+01 0.255E-03 0.913E-04 0.279E-03
0.984E+02 0.147E+03 0.190E+03 -.102E+03 -.148E+03 -.191E+03 0.448E+01 0.108E+01 -.105E+01 0.267E-03 0.354E-03 -.180E-03
0.229E+02 0.147E+03 0.193E+03 -.232E+02 -.148E+03 -.193E+03 0.108E+01 0.571E+00 -.382E+00 0.220E-03 0.432E-03 -.479E-03
-.153E+03 0.109E+03 0.182E+03 0.153E+03 -.110E+03 -.183E+03 -.624E+00 0.659E+00 -.506E+00 0.108E-03 0.384E-03 -.671E-03
-.255E+03 0.203E+02 0.194E+03 0.257E+03 -.197E+02 -.195E+03 -.273E+01 -.219E+01 0.471E+00 -.167E-03 0.445E-03 -.466E-03
-.100E+03 0.277E+03 0.135E+03 0.962E+02 -.284E+03 -.132E+03 -.750E-01 0.333E+01 -.240E+01 0.192E-03 -.534E-04 -.681E-03
-.336E+01 0.178E+03 0.169E+03 0.111E+02 -.181E+03 -.167E+03 -.210E+01 0.274E+01 -.200E+01 0.370E-03 0.326E-03 -.407E-03
0.559E+02 0.288E+03 0.200E+03 -.585E+02 -.285E+03 -.202E+03 0.188E+01 -.412E+01 0.246E+01 0.255E-03 -.246E-03 -.175E-03
0.205E+03 0.334E+03 0.166E+03 -.207E+03 -.336E+03 -.166E+03 0.225E+01 0.186E+01 -.650E+00 0.179E-03 -.863E-04 0.543E-04
0.220E+03 0.304E+03 0.188E+03 -.223E+03 -.306E+03 -.189E+03 0.269E+01 0.598E+00 0.308E+00 0.187E-03 -.713E-04 0.352E-03
0.353E+02 0.171E+03 0.176E+03 -.327E+02 -.177E+03 -.173E+03 -.244E+01 0.552E+01 -.444E+01 0.107E-03 -.145E-03 0.428E-03
-.960E+02 0.395E+02 0.215E+03 0.978E+02 -.386E+02 -.217E+03 -.219E+01 -.190E+01 0.157E+01 0.293E-04 -.272E-03 0.168E-03
-.520E+02 0.189E+03 0.204E+03 0.555E+02 -.189E+03 -.203E+03 -.486E+01 -.397E+00 -.113E+01 0.150E-03 -.424E-03 -.276E-04
0.390E+02 0.315E+02 0.144E+03 -.381E+02 -.339E+02 -.152E+03 -.507E+00 0.180E+01 0.767E+01 0.347E-03 0.168E-03 0.288E-03
0.804E+02 -.924E+02 0.120E+03 -.825E+02 0.948E+02 -.121E+03 0.245E+01 -.246E+01 0.896E+00 0.481E-03 0.197E-03 0.238E-03
0.124E+03 -.105E+03 0.113E+03 -.125E+03 0.105E+03 -.114E+03 0.311E+00 -.830E-01 0.124E+01 0.645E-03 0.106E-03 0.817E-05
0.800E+02 0.186E+02 0.568E+02 -.799E+02 -.191E+02 -.577E+02 -.122E-01 0.371E+00 0.485E+00 0.534E-03 0.172E-03 -.143E-03
0.357E+02 0.169E+03 -.340E+01 -.348E+02 -.170E+03 0.321E+01 -.993E+00 0.121E+01 0.612E+00 0.496E-03 0.995E-04 0.369E-04
0.172E+02 0.175E+03 0.178E+02 -.155E+02 -.177E+03 -.173E+02 -.178E+01 0.184E+01 -.134E+01 0.427E-03 0.328E-04 0.219E-03
0.122E+03 0.179E+03 -.290E+03 -.123E+03 -.179E+03 0.291E+03 0.495E+00 -.429E+00 -.274E+00 0.755E-03 -.283E-03 0.327E-03
0.223E+03 -.207E+03 -.297E+03 -.222E+03 0.208E+03 0.311E+03 -.215E+01 0.171E+01 -.109E+02 0.195E-03 -.201E-04 -.360E-03
-.182E+03 -.235E+03 0.819E+02 0.186E+03 0.235E+03 -.854E+02 -.242E+01 0.716E-01 0.229E+01 -.769E-05 0.885E-04 0.395E-03
-.588E+02 -.198E+03 -.132E+03 0.599E+02 0.197E+03 0.133E+03 -.149E+01 0.593E+00 -.479E+00 -.213E-03 -.954E-04 0.393E-03
0.501E+02 -.991E+02 -.441E+02 -.521E+02 0.101E+03 0.442E+02 0.269E+01 -.162E+01 0.231E+00 0.104E-03 0.345E-04 -.281E-03
0.154E+03 -.133E+03 -.137E+03 -.153E+03 0.134E+03 0.138E+03 -.195E+01 -.284E+01 -.685E+00 -.642E-04 0.245E-03 -.761E-03
-.225E+03 -.154E+03 0.133E+01 0.216E+03 0.154E+03 0.266E+01 0.659E+01 -.778E+00 -.232E+01 -.335E-03 -.826E-03 0.365E-03
0.256E+02 0.271E+03 -.953E+02 -.280E+02 -.268E+03 0.942E+02 0.984E+00 -.215E+01 0.776E+00 -.110E-05 -.390E-03 0.236E-03
0.700E+02 0.641E+02 0.591E+02 -.704E+02 -.727E+02 -.669E+02 -.162E+01 0.570E+01 0.336E+01 -.163E-03 -.682E-06 -.556E-04
-.757E+02 0.241E+03 0.463E+02 0.782E+02 -.241E+03 -.454E+02 -.182E+01 -.353E+00 -.224E+01 -.280E-03 0.368E-03 0.479E-03
-.144E+02 0.715E+02 0.131E+03 0.128E+02 -.700E+02 -.132E+03 0.106E+01 -.272E+01 0.109E+01 0.519E-04 -.827E-05 0.653E-03
0.967E+01 0.301E+03 0.243E+03 -.967E+01 -.303E+03 -.241E+03 0.154E+00 0.219E+01 -.225E+01 0.439E-03 -.162E-03 -.497E-03
-.298E+03 -.487E+03 0.907E+02 0.338E+03 0.502E+03 -.951E+02 -.415E+02 -.151E+02 0.496E+01 -.410E-03 -.381E-03 -.372E-03
-.113E+03 0.177E+03 -.429E+03 0.170E+03 -.205E+03 0.434E+03 -.526E+02 0.276E+02 -.178E+01 0.745E-03 0.148E-03 0.371E-03
0.343E+03 0.739E+02 -.237E+03 -.399E+03 -.610E+02 0.268E+03 0.516E+02 -.126E+02 -.282E+02 0.354E-03 -.546E-03 0.351E-03
0.812E+02 0.407E+03 0.178E+02 -.604E+02 -.433E+03 -.403E+02 -.254E+02 0.227E+02 0.211E+02 0.250E-03 0.282E-03 -.160E-03
0.497E+03 -.229E+03 -.121E+03 -.555E+03 0.269E+03 0.117E+03 0.515E+02 -.352E+02 0.312E+01 0.578E-03 -.129E-03 -.901E-03
0.127E+03 0.371E+02 -.801E+02 -.129E+03 -.271E+01 0.924E+02 0.335E+01 -.368E+02 -.140E+02 0.737E-03 0.303E-03 -.262E-03
-.274E+03 -.118E+03 0.246E+03 0.322E+03 0.123E+03 -.283E+03 -.459E+02 -.515E+01 0.354E+02 -.741E-03 -.428E-03 0.897E-03
-.689E+02 -.388E+03 -.131E+03 0.522E+02 0.390E+03 0.173E+03 0.183E+02 0.307E+00 -.404E+02 0.104E-03 0.805E-03 -.783E-03
-.396E+03 -.339E+03 0.154E+03 0.414E+03 0.364E+03 -.194E+03 -.173E+02 -.226E+02 0.444E+02 -.658E-03 -.418E-03 0.700E-03
0.330E+03 -.173E+03 -.375E+03 -.375E+03 0.157E+03 0.413E+03 0.424E+02 0.155E+02 -.363E+02 0.339E-03 0.444E-03 0.166E-03
0.377E+03 0.976E+02 -.150E+03 -.390E+03 -.120E+03 0.161E+03 0.129E+02 0.228E+02 -.103E+02 -.161E-03 0.423E-03 0.274E-04
-.735E+02 0.121E+01 -.215E+03 0.115E+03 -.380E+02 0.226E+03 -.405E+02 0.360E+02 -.106E+02 0.212E-03 -.625E-03 -.500E-03
0.172E+03 -.357E+03 -.777E+01 -.199E+03 0.411E+03 0.246E+02 0.262E+02 -.512E+02 -.156E+02 -.215E-03 0.936E-03 -.125E-02
-.104E+03 0.148E+03 -.105E+03 0.141E+03 -.205E+03 0.852E+02 -.337E+02 0.509E+02 0.167E+02 -.604E-04 0.131E-03 -.541E-03
0.384E+03 -.445E+03 -.126E+03 -.436E+03 0.482E+03 0.120E+03 0.485E+02 -.344E+02 0.556E+01 -.156E-03 0.164E-02 -.855E-03
-.459E+03 0.416E+03 0.920E+02 0.487E+03 -.446E+03 -.116E+03 -.273E+02 0.296E+02 0.248E+02 -.417E-03 0.370E-03 -.117E-03
-.164E+03 0.322E+03 0.129E+03 0.151E+03 -.352E+03 -.135E+03 0.161E+02 0.324E+02 0.636E+01 0.104E-03 -.435E-03 -.240E-03
-.369E+03 -.291E+03 -.883E+02 0.417E+03 0.335E+03 0.103E+03 -.423E+02 -.392E+02 -.131E+02 -.362E-03 -.120E-02 0.335E-03
0.150E+03 0.555E+03 -.511E+02 -.193E+03 -.598E+03 0.424E+02 0.401E+02 0.404E+02 0.842E+01 0.774E-03 -.103E-02 0.597E-03
-.105E+03 -.208E+02 -.239E+03 0.129E+03 0.494E+02 0.237E+03 -.289E+02 -.297E+02 0.639E+01 -.664E-04 0.150E-03 -.156E-03
-.266E+03 0.182E+03 0.235E+03 0.241E+03 -.184E+03 -.263E+03 0.301E+02 0.963E-01 0.286E+02 -.286E-03 0.690E-03 -.134E-04
-.349E+03 -.349E+03 0.271E+03 0.383E+03 0.369E+03 -.289E+03 -.359E+02 -.235E+02 0.171E+02 -.585E-03 -.104E-03 0.102E-03
0.561E+03 0.387E+03 0.883E-01 -.582E+03 -.414E+03 0.212E+02 0.221E+02 0.268E+02 -.275E+02 -.172E-03 -.100E-03 -.577E-03
-.167E+03 -.132E+03 0.362E+03 0.185E+03 0.172E+03 -.400E+03 -.189E+02 -.390E+02 0.363E+02 -.180E-03 0.278E-03 0.846E-03
0.154E+03 0.514E+03 -.208E+03 -.197E+03 -.554E+03 0.225E+03 0.406E+02 0.376E+02 -.170E+02 -.341E-03 -.974E-03 0.188E-03
0.246E+02 -.553E+02 0.268E+03 -.367E+02 0.885E+02 -.259E+03 0.138E+02 -.351E+02 -.108E+02 0.256E-03 0.312E-04 0.569E-03
-.414E+03 0.142E+02 0.331E+03 0.470E+03 -.164E+02 -.339E+03 -.573E+02 -.251E+00 0.588E+01 -.759E-03 -.354E-04 0.874E-03
0.395E+03 0.211E+03 -.726E+02 -.444E+03 -.240E+03 0.910E+02 0.467E+02 0.274E+02 -.177E+02 0.787E-03 0.409E-04 0.241E-03
-.561E+03 0.274E+03 0.266E+03 0.610E+03 -.244E+03 -.281E+03 -.472E+02 -.299E+02 0.135E+02 0.152E-04 -.599E-03 -.112E-02
0.414E+03 0.238E+03 0.284E+03 -.476E+03 -.244E+03 -.287E+03 0.585E+02 0.635E+01 0.245E+01 0.100E-02 0.847E-03 -.415E-03
0.808E+02 -.107E+02 -.190E+02 -.861E+02 0.129E+02 0.206E+02 0.527E+01 -.218E+01 -.151E+01 0.327E-04 0.621E-04 -.144E-03
-.393E+02 0.121E+02 -.102E+02 0.442E+02 -.135E+02 0.866E+01 -.501E+01 0.281E+01 0.189E+01 0.997E-04 0.416E-04 -.628E-04
0.122E+03 -.164E+02 -.387E+02 -.130E+03 0.148E+02 0.395E+02 0.636E+01 0.218E+01 -.438E+00 0.108E-03 -.693E-04 -.329E-04
0.663E+02 -.420E+02 0.269E+01 -.705E+02 0.433E+02 -.569E+01 0.413E+01 -.183E+01 0.390E+01 0.118E-03 -.658E-04 -.369E-04
-.810E+02 -.938E+02 -.177E+01 0.886E+02 0.965E+02 0.116E+01 -.630E+01 -.164E+01 0.790E+00 -.116E-03 -.103E-03 -.219E-04
-.206E+02 -.756E+02 -.725E+02 0.260E+02 0.751E+02 0.799E+02 -.439E+01 0.256E+01 -.440E+01 -.264E-04 -.542E-04 0.985E-05
-.690E+02 -.393E+02 0.387E+02 0.741E+02 0.385E+02 -.406E+02 -.529E+01 0.788E+00 0.191E+01 -.252E-04 0.759E-04 0.692E-04
-.416E+02 -.336E+02 0.680E+02 0.429E+02 0.342E+02 -.737E+02 -.103E+01 -.694E+00 0.574E+01 0.336E-04 0.212E-04 0.182E-03
0.814E+01 -.543E+02 -.191E+02 -.124E+02 0.553E+02 0.202E+02 0.532E+01 -.556E+00 -.169E+01 0.131E-03 0.412E-04 -.114E-03
0.985E+01 -.459E+02 -.374E+02 -.111E+02 0.466E+02 0.422E+02 0.117E+01 0.337E+00 -.573E+01 0.995E-04 -.107E-03 -.150E-03
0.410E+02 -.677E+02 -.337E+02 -.454E+02 0.668E+02 0.390E+02 0.371E+01 0.171E+01 -.522E+01 -.253E-04 0.104E-03 -.139E-04
-.522E+02 -.325E+02 0.559E+02 0.553E+02 0.339E+02 -.603E+02 -.322E+01 -.144E+01 0.452E+01 -.112E-03 -.159E-03 0.644E-04
0.432E+02 0.248E+02 -.846E+02 -.433E+02 -.290E+02 0.894E+02 -.260E-01 0.411E+01 -.456E+01 0.840E-04 0.441E-04 0.726E-04
0.624E+02 0.591E+02 -.695E+02 -.664E+02 -.612E+02 0.715E+02 0.476E+01 0.103E+01 -.304E+01 0.136E-03 0.326E-04 0.690E-04
-.213E+02 -.316E+02 0.207E+02 0.215E+02 0.347E+02 -.236E+02 0.610E-02 -.299E+01 0.466E+01 0.160E-04 0.703E-04 -.204E-04
-.834E+02 -.496E+02 0.176E+02 0.882E+02 0.519E+02 -.188E+02 -.479E+01 -.547E+00 0.321E+01 -.705E-04 0.443E-04 0.223E-04
0.749E+02 -.241E+02 0.196E+01 -.758E+02 0.296E+02 -.970E+00 0.704E+00 -.568E+01 -.110E+01 0.807E-04 0.115E-03 -.122E-03
0.727E+02 -.423E+02 0.126E+02 -.777E+02 0.453E+02 -.143E+02 0.506E+01 -.279E+01 0.157E+01 0.347E-04 0.146E-03 -.124E-03
0.156E+00 0.530E+02 -.851E+01 0.604E+00 -.585E+02 0.719E+01 -.688E+00 0.566E+01 0.146E+01 0.286E-04 -.434E-04 -.129E-04
0.142E+02 0.621E+02 -.272E+02 -.109E+02 -.651E+02 0.295E+02 -.438E+01 0.301E+01 -.204E+01 0.115E-03 0.474E-04 -.114E-04
0.460E+02 -.784E+02 -.256E+01 -.494E+02 0.825E+02 0.302E+01 0.371E+01 -.420E+01 -.553E+00 -.924E-04 0.359E-03 -.266E-03
-.806E+01 0.358E+02 -.367E+02 0.117E+02 -.410E+02 0.366E+02 -.364E+01 0.474E+01 0.531E+00 0.183E-03 -.601E-04 -.889E-04
0.742E+02 -.652E+02 -.607E+02 -.772E+02 0.683E+02 0.645E+02 0.293E+01 -.335E+01 -.380E+01 -.133E-04 0.221E-04 -.925E-04
0.104E+03 -.308E+02 -.276E+02 -.109E+03 0.303E+02 0.280E+02 0.572E+01 0.671E+00 -.106E+00 0.724E-04 -.949E-05 -.413E-04
-.862E+02 -.295E+02 0.647E+02 0.865E+02 0.317E+02 -.665E+02 -.206E+01 0.101E+01 0.349E+01 -.461E-04 0.129E-03 -.294E-04
-.802E+02 -.468E+02 0.310E+02 0.855E+02 0.486E+02 -.313E+02 -.602E+01 -.670E+00 0.806E+00 -.589E-04 0.169E-04 -.604E-04
0.842E+02 -.137E+02 -.569E+02 -.901E+02 0.128E+02 0.600E+02 0.531E+01 0.180E+01 -.255E+01 0.374E-04 -.157E-05 -.327E-04
0.151E+02 -.575E+02 -.126E+02 -.180E+02 0.596E+02 0.113E+02 0.430E+01 0.144E+01 0.324E+01 -.151E-04 -.537E-04 0.453E-04
-.103E+03 -.325E+02 0.395E+02 0.108E+03 0.346E+02 -.423E+02 -.462E+01 -.220E+01 0.288E+01 -.890E-04 -.106E-03 0.160E-03
-.115E+03 -.655E+01 0.580E+02 0.118E+03 0.500E+01 -.589E+02 -.422E+01 -.111E+01 -.285E+01 -.638E-04 0.103E-03 0.214E-04
-.324E+02 -.280E+02 -.375E+02 0.369E+02 0.320E+02 0.371E+02 -.438E+01 -.397E+01 0.548E+00 -.162E-05 -.657E-04 -.143E-03
-.263E+01 0.100E+03 0.475E+02 -.106E+00 -.105E+03 -.487E+02 0.434E+01 0.417E+01 -.351E+00 0.378E-04 -.226E-03 0.170E-04
0.499E+02 0.667E+02 -.367E+02 -.553E+02 -.682E+02 0.411E+02 0.478E+01 0.135E+01 -.407E+01 0.935E-04 -.474E-04 0.248E-04
0.331E+02 0.694E+02 -.237E+02 -.382E+02 -.734E+02 0.216E+02 0.493E+01 0.313E+01 0.202E+01 0.144E-04 0.211E-04 -.133E-04
-.115E+03 0.349E+02 0.598E+02 0.120E+03 -.333E+02 -.637E+02 -.447E+01 -.154E+01 0.365E+01 -.131E-03 0.447E-04 -.420E-04
-.115E+03 0.869E+02 0.245E+02 0.121E+03 -.895E+02 -.247E+02 -.442E+01 -.162E+01 -.112E+01 -.107E-03 0.438E-04 0.431E-04
0.305E+02 0.353E+02 -.843E+02 -.317E+02 -.382E+02 0.933E+02 0.629E+00 0.176E+01 -.690E+01 0.389E-04 0.284E-04 -.439E-04
0.405E+02 -.562E+02 -.978E+02 -.441E+02 0.606E+02 0.102E+03 0.467E+01 -.199E+01 -.294E+01 0.720E-04 0.127E-04 -.457E-04
-.306E+02 -.811E+02 0.510E+02 0.305E+02 0.852E+02 -.550E+02 -.120E+01 -.346E+01 0.471E+01 -.641E-04 -.869E-04 0.100E-04
-.130E+03 0.485E+02 0.167E+02 0.133E+03 -.502E+02 -.159E+02 -.421E+01 -.135E+00 0.189E+01 -.258E-04 -.817E-04 -.144E-04
0.863E+02 0.690E+02 -.424E+02 -.902E+02 -.726E+02 0.459E+02 0.363E+01 0.319E+01 -.351E+01 0.509E-04 -.943E-04 0.570E-05
-.274E+02 -.576E+02 0.567E+02 0.306E+02 0.622E+02 -.596E+02 -.351E+01 -.427E+01 0.300E+01 0.164E-04 0.481E-04 0.884E-04
-.161E+02 0.121E+03 -.471E+02 0.153E+02 -.128E+03 0.541E+02 0.101E+01 0.464E+01 -.524E+01 -.163E-03 -.121E-03 0.111E-03
-.368E+02 0.136E+03 -.182E+02 0.344E+02 -.142E+03 0.186E+02 0.436E+01 0.503E+01 0.376E+00 -.887E-04 -.754E-04 0.135E-03
-.863E+02 -.453E+02 0.787E+02 0.880E+02 0.483E+02 -.815E+02 0.677E-01 -.384E+01 0.335E+01 -.108E-03 0.109E-03 -.765E-05
-.760E+02 -.325E+02 0.558E+02 0.808E+02 0.366E+02 -.557E+02 -.460E+01 -.389E+01 0.982E-01 -.132E-03 0.948E-04 0.188E-04
-.113E+03 -.203E+02 0.533E+02 0.117E+03 0.204E+02 -.540E+02 -.472E+01 0.117E+01 -.890E-01 -.682E-04 0.452E-04 0.629E-04
-.849E+02 -.284E+02 0.494E+02 0.893E+02 0.330E+02 -.523E+02 -.393E+01 -.424E+01 0.234E+01 -.262E-04 -.990E-04 0.175E-03
0.979E+02 -.175E+02 -.224E+02 -.104E+03 0.190E+02 0.222E+02 0.577E+01 -.138E+01 -.116E+00 0.108E-03 -.683E-04 0.416E-04
0.115E+03 -.233E+02 -.323E+02 -.119E+03 0.217E+02 0.342E+02 0.336E+01 0.366E+01 -.288E+01 0.664E-04 0.127E-04 -.124E-04
0.480E+02 0.467E+02 0.423E+02 -.527E+02 -.484E+02 -.426E+02 0.543E+01 0.174E+01 -.620E+00 0.112E-03 0.871E-04 -.366E-04
-.984E+02 -.152E+02 0.413E+02 0.104E+03 0.172E+02 -.420E+02 -.573E+01 -.171E+01 0.616E+00 -.852E-04 0.121E-03 -.150E-03
0.824E+02 0.906E+02 0.349E+02 -.863E+02 -.951E+02 -.329E+02 0.357E+01 0.452E+01 -.197E+01 0.571E-04 0.534E-04 -.108E-04
0.883E+02 0.811E+02 0.465E+02 -.941E+02 -.812E+02 -.481E+02 0.587E+01 -.240E+00 0.110E+01 0.556E-04 -.155E-04 0.143E-03
-.454E+02 -.500E+02 0.616E+02 0.487E+02 0.540E+02 -.637E+02 -.358E+01 -.429E+01 0.205E+01 -.124E-04 -.673E-04 0.271E-04
-.577E+02 0.558E+02 0.509E+02 0.608E+02 -.572E+02 -.503E+02 -.597E+01 0.242E+00 -.162E+01 -.989E-06 -.149E-03 -.280E-04
0.123E+02 -.439E+02 0.393E+02 -.159E+02 0.487E+02 -.381E+02 0.374E+01 -.457E+01 -.132E+01 0.708E-04 0.706E-04 0.100E-03
0.428E+02 -.517E+02 0.443E+02 -.453E+02 0.546E+02 -.482E+02 0.255E+01 -.299E+01 0.408E+01 0.133E-03 0.258E-04 -.459E-04
-.301E+01 0.784E+02 -.563E+01 0.589E+01 -.827E+02 0.469E+01 -.326E+01 0.456E+01 0.112E+01 0.137E-03 -.347E-04 0.281E-04
-.912E+01 0.772E+02 -.854E+01 0.120E+02 -.803E+02 0.126E+02 -.292E+01 0.301E+01 -.423E+01 0.106E-03 -.710E-04 0.954E-04
0.143E+02 0.548E+02 -.868E+02 -.145E+02 -.571E+02 0.895E+02 0.355E+00 0.384E+01 -.450E+01 0.130E-03 -.834E-04 0.148E-03
0.161E+02 0.371E+01 0.174E+02 -.156E+02 -.525E+01 -.225E+02 -.604E+00 0.158E+01 0.531E+01 0.121E-03 0.424E-04 -.687E-04
-----------------------------------------------------------------------------------------------
-.353E+02 0.211E+02 0.233E+01 -.487E-11 -.456E-11 0.144E-11 0.353E+02 -.211E+02 -.235E+01 0.920E-02 0.142E-02 -.610E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.56398 3.25116 3.74193 -7.244503 4.823347 0.982370
2.16396 4.39212 2.81252 0.071076 1.371594 -0.471121
0.91507 4.94835 3.19839 -0.022196 -0.214116 0.215730
0.34478 4.21527 4.44155 6.219226 -1.210175 -3.899117
0.34590 6.03703 2.49566 0.907347 0.136096 -0.767497
1.08007 6.60922 1.40478 -0.963558 -0.243286 1.077788
2.34084 6.02734 1.02122 -2.211383 0.185940 1.749427
2.89237 4.96451 1.70303 -0.200363 0.128063 2.160490
2.86772 6.70561 -0.04120 1.038358 0.850639 -3.697624
0.69337 7.85131 0.61545 9.113133 -5.308462 0.158237
2.23406 9.18143 13.55253 1.249669 1.946393 3.670783
1.30561 9.73602 12.65702 0.799019 2.472260 2.993874
1.74174 10.61232 11.58870 -0.364341 0.515694 1.625043
3.04975 11.10867 11.44123 0.669094 2.648263 1.625414
4.05934 10.56970 12.41085 -1.249747 3.695953 0.302261
3.72464 9.71260 13.40187 -4.073504 3.307374 1.696445
2.47597 12.30793 9.37830 -0.556885 0.526989 0.682556
2.74579 12.44738 8.00174 0.643569 0.096649 0.211999
1.73491 12.78887 7.08164 -0.758776 0.314245 0.099708
0.39064 12.97253 7.52371 -0.086690 0.531052 -1.634872
0.15442 12.78216 8.87044 -0.244695 0.598436 -0.306721
1.13860 12.48397 9.79368 1.041621 0.843181 -0.479346
14.06445 13.78556 5.12426 -4.377124 -0.209317 2.389251
12.58605 14.06843 4.76684 -0.342557 -0.303768 0.587987
11.75868 13.74012 5.93145 -0.510492 1.119134 -3.238995
12.59276 13.36030 6.96953 3.163630 0.928355 -3.806509
10.32762 13.84800 5.83452 1.606474 1.168191 -1.365446
9.75337 14.29141 4.65125 0.338694 0.342002 -0.266074
10.55573 0.01133 3.51928 -0.356057 -0.557613 1.139963
11.98791 14.55948 3.59038 -0.103178 0.066804 -0.131634
9.66735 0.56450 2.50719 0.146065 1.041828 0.417743
8.27316 14.45007 4.41054 4.279873 1.725989 -3.228518
6.96945 0.95582 2.48546 1.986118 0.757678 1.231428
5.75110 0.66533 3.12420 -0.001840 0.022509 0.188659
4.57861 1.27028 2.72881 0.254359 -0.947690 -0.801280
4.58694 2.26319 1.68935 -2.973772 -2.052928 1.984711
5.69557 2.47490 1.02733 3.469302 2.740793 0.076977
6.92716 1.81151 1.36937 0.033779 1.891442 2.611341
2.28427 2.31159 0.71734 0.161021 -1.638705 -0.160940
1.14660 2.99595 0.26520 -0.056964 0.057832 0.114123
0.15743 2.33759 14.21731 0.238188 -0.847618 -0.118721
0.32859 0.97919 13.82593 -0.801515 -0.306360 -0.681080
1.46605 0.29381 14.32363 -0.738545 -0.150673 -0.020724
2.39419 0.94330 0.44447 -1.285815 -0.625339 0.618321
14.27802 13.65680 12.28250 -3.890522 3.688836 -0.272738
13.08207 13.47589 11.30937 -0.005534 1.368935 1.503407
12.19458 14.59666 11.39719 0.187932 -0.405157 -0.179759
12.69148 0.94679 12.41348 2.319888 -5.675115 -2.167469
11.00545 14.60715 10.57716 0.124673 1.268124 1.285441
10.74460 13.58918 9.70239 0.229507 -3.099244 -0.517684
11.73327 12.47401 9.59966 -2.642451 -0.244621 1.844345
12.86245 12.39800 10.45994 -2.197931 -0.511693 0.709691
11.36008 11.51543 8.36074 -6.662411 8.950363 4.802124
9.63427 13.38891 8.62688 5.035784 -3.548968 2.037130
9.35917 11.58967 6.58405 -1.482055 1.420286 3.813773
7.91715 11.47623 6.57336 0.863359 0.809014 1.483554
7.27837 10.63754 5.69874 -2.762400 0.982503 2.012581
7.94241 9.93154 4.79275 0.960327 -2.075222 -1.911478
9.35300 10.29663 4.65147 -2.908242 -0.416774 -0.635104
10.01890 11.11817 5.52251 0.652802 3.308779 0.062254
7.39090 8.88898 2.35043 5.981604 1.560239 3.863380
6.38621 8.58249 1.67763 -4.525961 0.073918 -2.759429
6.51703 8.56891 0.27462 2.034556 3.599294 -0.385451
7.71691 8.88032 14.24419 -1.139878 1.835031 -2.881303
8.73407 9.33909 0.30598 2.044446 1.094882 -4.681522
8.68951 9.29035 1.58953 -0.063208 -1.606555 4.241258
7.12768 7.62054 11.72709 -0.448484 -0.500471 11.243786
7.40277 7.70908 10.57198 3.756683 0.255636 -12.285601
8.44828 8.69505 10.44893 1.730562 1.546652 -1.575987
8.78030 9.34495 11.81906 -3.074663 -3.418108 -3.894950
9.03588 8.95030 9.20559 -0.733790 -0.547849 0.684403
8.56889 8.23444 8.04285 -1.376628 -0.591443 2.294025
7.51597 7.26756 8.18526 0.239801 -0.084014 0.731911
6.98100 6.98162 9.38110 2.228772 -0.315517 -1.825270
7.12524 6.60800 6.91039 3.431255 3.659233 0.808636
8.88900 8.24826 6.74912 -1.089919 1.410696 -0.900391
8.09188 6.78057 4.53699 -0.385467 -0.917687 1.205663
6.98033 6.15139 4.05164 -0.282795 -1.245892 -0.789337
6.88667 5.80580 2.71822 1.245935 -0.147364 0.480121
7.94306 6.15104 1.84453 -1.716320 -1.746541 -0.291993
9.07923 6.71182 2.27972 0.447848 -2.286751 -1.775111
9.17864 6.96412 3.61163 -0.347386 -1.501415 0.771451
6.67469 6.66183 0.01900 -3.380712 -7.108885 9.768320
5.47191 6.85563 0.72208 -0.959958 -2.431279 -1.749277
4.41148 7.56488 0.12425 0.078039 -0.423840 0.894520
4.43150 7.94679 13.30223 -4.711622 -0.517714 0.096514
5.67051 8.07911 12.83877 3.153335 -2.404583 -1.394257
6.85344 7.18771 13.63156 1.184200 1.787166 -11.265512
3.33629 8.99944 11.14864 3.044495 -3.218222 -0.904447
1.99755 8.98713 10.65175 -1.804233 -0.278916 -1.548056
1.14856 8.09512 11.40812 -0.710887 -0.155965 -3.060125
1.87338 7.59865 12.48444 -0.050029 -4.731389 1.393444
14.52259 7.81072 10.97562 0.228108 0.159386 -0.601915
14.13183 8.28040 9.71829 -0.858394 0.224183 -0.543180
0.22586 9.22588 8.97205 -0.409409 0.111094 -0.058479
1.48586 9.61425 9.41830 -0.946728 -1.531974 0.209005
14.26965 9.63915 7.67824 -1.513881 -3.970708 3.909304
12.86329 7.92468 8.91451 4.475541 3.159614 -0.767745
12.09553 8.69453 6.54296 2.424579 -1.569082 1.321334
11.18194 7.66285 6.53784 2.373195 -0.184901 -2.833904
10.18776 7.62908 5.51552 4.623701 1.569819 0.159633
10.10141 8.75871 4.46150 1.855686 -0.826242 2.440409
11.28146 9.58916 4.46128 1.867818 -2.530842 -4.278481
12.13880 9.62868 5.42855 3.839176 -1.417702 2.496771
8.46443 10.32089 3.08867 -1.889637 4.782864 0.677175
9.39026 11.23527 2.53112 3.201725 -4.564979 3.635962
9.02139 12.23515 1.95485 -3.928236 9.256206 -5.342645
7.55350 12.54827 1.80850 1.422203 1.868121 -1.575153
6.68677 11.72415 2.47693 -3.021191 4.728083 -2.500402
7.03135 10.64116 3.09600 0.849980 -1.307008 1.444336
8.03224 14.65421 0.26629 -2.870212 -1.675800 -1.650257
7.08412 0.91649 14.29755 -1.386474 -0.938775 -1.752097
5.70463 0.49685 14.50160 1.377576 -1.623732 -1.915593
5.65796 13.98945 0.72418 3.163587 2.004892 -2.249307
4.66296 1.24150 13.93109 0.557427 -0.318420 -2.065157
4.90392 2.41962 13.17017 0.761089 -0.561532 -0.772098
6.28425 2.86472 13.01507 -1.084216 0.237994 -1.213015
7.36360 2.15621 13.52815 -0.508742 -1.670875 -0.695533
6.30374 4.17114 12.19532 -4.154177 -3.300461 1.012749
3.91049 3.31841 12.48561 5.619388 0.158171 0.317257
4.28058 5.52597 11.03539 -0.727855 -1.768675 0.556162
2.91449 5.57187 10.66429 0.036546 -0.448314 -0.105131
2.41732 6.59760 9.85974 0.336885 -0.909631 -0.657214
3.27228 7.59086 9.36702 0.216658 -0.971841 -1.186898
4.60727 7.58587 9.72021 -0.370512 -0.991213 -0.242358
5.05608 6.56528 10.56338 -1.374171 -0.283088 -0.504426
2.94246 8.21606 7.09616 0.388464 -0.558678 -0.242542
2.28437 8.92136 6.08237 0.309274 -0.077543 0.121498
2.47575 8.53526 4.74693 -0.182592 0.410712 0.289488
3.28242 7.44922 4.43265 0.078162 -0.085497 -0.442880
3.91725 6.74228 5.44526 -0.085157 -0.110823 0.419103
3.76214 7.13236 6.78606 -0.037587 -0.293270 -0.838567
1.43681 3.17978 4.69200 -0.766748 -0.237220 0.583577
2.06379 8.18443 -0.11963 -0.844089 3.273778 3.449708
13.96008 13.33419 6.61599 1.615846 0.210895 -1.154155
8.24142 0.44263 3.04711 -0.359915 -0.045171 0.348083
14.05031 0.30381 12.90111 0.644874 -0.110647 0.380941
10.07794 12.14596 7.77841 -1.191020 -1.265289 0.930053
7.89295 8.81921 12.63673 -2.657768 -0.620291 1.671135
8.00657 7.24065 5.97211 -1.387524 0.272083 -0.339348
3.36189 8.06866 12.33153 -2.042751 -2.854584 -4.406122
13.03977 8.72235 7.64591 0.615817 -0.682247 -1.303053
7.14207 13.67036 0.99634 -0.533903 -1.199379 -0.101187
4.81970 4.41853 11.86658 0.154845 0.416232 -0.592552
3.48960 11.96569 10.37899 -1.774527 -0.631855 0.528590
3.55829 2.66699 3.78141 3.904420 -0.577841 3.414686
14.05578 4.43341 5.00695 -3.696969 0.321226 2.658960
3.92567 6.26238 13.81394 -4.622237 -3.612030 -1.409695
14.47362 8.49404 0.55982 -7.164582 4.950682 -0.225530
3.34696 2.89691 1.40179 0.853465 -2.423563 -1.669242
0.32198 13.88070 4.44292 2.668062 0.105418 -1.129721
12.19158 13.11363 8.07403 1.570733 1.980556 1.238757
10.01699 1.09139 1.41631 0.585620 1.808309 3.979608
7.37982 14.14076 5.11750 -2.520254 -0.724181 1.615324
7.20004 8.68565 4.01021 0.318073 0.606857 1.142878
0.46378 12.87644 12.48491 1.345298 -0.767305 1.130779
12.20787 1.95920 12.73777 -1.014257 2.977023 1.221187
11.94033 10.61260 8.03283 3.294184 -6.164335 -2.733565
8.67798 14.03819 8.47836 -3.511265 1.976383 -0.990176
7.72452 5.91960 0.47064 0.779673 0.203489 0.893721
6.02776 6.57465 12.36457 3.499145 2.475992 0.664042
9.60176 10.11023 12.08962 5.552509 5.127163 1.311761
6.30800 5.78007 6.71298 -2.217737 -2.939817 -0.333517
9.79123 9.16719 6.29879 -4.528372 -1.123166 4.701395
9.17877 8.61428 3.49095 4.866862 -2.123817 0.549984
4.41288 9.68854 10.74809 -1.803743 -3.612611 -0.315999
1.34931 6.74532 13.39012 1.210914 -0.310592 -6.212537
14.64070 10.43854 6.87880 -0.207397 1.123627 -1.953036
12.00587 7.16660 9.21864 -2.277233 -1.540440 0.287642
2.81944 8.57156 8.45590 1.774869 -1.862605 -1.403109
9.23668 -0.04265 0.21865 -0.561297 -2.493837 -2.761945
4.69821 13.39351 1.10101 -1.498849 -1.652459 0.673354
7.25043 4.81281 11.89341 2.341082 0.642025 -1.229136
2.73907 3.22706 12.41096 -2.879195 0.070500 -0.454030
14.07642 6.44318 2.77392 -0.072451 0.071119 0.105681
3.82623 4.51586 1.36800 -0.011787 1.399467 0.300862
0.31250 9.40737 12.71738 -1.500058 0.514807 0.399952
0.99040 10.95604 10.87934 0.007671 -0.468542 0.899869
5.06796 10.84079 12.30001 1.241577 0.974671 0.181003
4.39711 9.27764 14.04467 1.064666 2.059333 2.946721
3.76742 12.29175 7.63206 -0.155163 0.058061 0.041610
1.94543 12.91027 6.01695 0.252418 -0.073462 0.119624
13.82794 12.86798 9.23218 1.106325 0.443538 -0.648547
0.90491 12.39188 10.86230 -0.126911 0.975524 -0.875217
9.74148 13.57781 6.66182 -0.665239 0.785893 -0.001484
12.60648 0.13234 2.72311 -0.124059 -0.015377 0.174299
5.74395 14.63795 3.91742 -0.130851 -0.130318 0.274816
3.65070 1.03276 3.27975 0.715097 -1.064906 -1.043195
5.70360 3.07194 0.09337 0.171587 0.112650 1.784995
7.82344 1.91400 0.74163 0.045744 1.746452 2.040087
1.02047 4.05574 0.47801 -0.178984 -0.150457 -0.113489
13.94903 2.85733 13.93111 0.066552 0.204425 -0.078395
1.60446 13.94424 14.06020 0.071568 0.117851 0.139601
3.25932 0.37556 0.84016 -1.119083 0.042811 0.272077
10.28247 0.73433 10.68206 0.318966 -0.137003 -0.083754
13.52686 11.55374 10.37386 -0.035700 -0.465861 0.455658
7.36089 12.08180 7.29363 -0.048955 -0.257163 -0.013791
6.19431 10.51619 5.71796 -0.130049 0.209544 0.257159
9.89488 9.90611 3.65002 -1.756544 3.214801 1.644440
11.08128 11.23763 5.37237 -0.642468 1.133257 0.516765
5.45638 8.28442 2.10679 -0.565752 0.890387 0.518084
5.64697 8.32702 14.37910 1.365609 3.540751 1.866281
9.60872 9.73499 14.49339 0.318446 -0.029512 0.052676
9.59428 9.56285 2.21015 -0.562609 -2.661246 -3.805668
9.83364 9.67742 9.10272 0.083549 0.055006 0.145520
6.19396 6.24186 9.47473 1.599386 -0.426136 -1.536051
6.17668 5.93913 4.70680 -0.542568 -0.177273 0.377223
6.02831 5.28831 2.35777 -0.244656 -0.812899 0.002178
9.88910 6.99787 1.62957 0.207034 -0.001589 -0.316774
10.15598 7.36357 3.97984 0.962156 -4.236525 -1.299654
5.37392 6.59872 1.70120 -0.588274 -1.155381 2.057053
3.50947 7.87918 0.64258 1.078771 2.368574 1.581689
5.91257 8.68324 11.95191 -1.315529 0.714315 0.687807
7.89699 7.22867 13.04884 -1.690503 -1.873823 2.676023
13.87082 7.22872 11.61306 -0.177591 -0.382374 -0.002625
2.07844 10.36837 8.93518 -0.310520 0.312183 0.084121
11.03685 6.98075 7.29050 0.261121 -1.704331 1.801725
9.47581 6.85114 5.44638 1.872715 -1.075053 0.782428
11.19902 10.40462 3.68853 1.783752 -0.830822 0.613365
12.94242 10.35269 5.40515 0.143367 0.292024 0.149466
10.47551 10.89298 2.62471 -0.979222 1.340375 -0.851938
9.69856 12.95751 1.55270 0.455421 0.313413 -0.563263
5.62986 11.97178 2.50124 -0.207133 0.161451 -0.269849
6.36731 9.95510 3.66473 -0.548468 2.022919 -0.911626
3.63461 0.92352 14.08506 0.763914 0.055700 -0.933299
8.39550 2.46801 13.42440 0.243693 0.217056 -0.148415
2.26484 4.77437 11.00442 -0.290514 0.045243 0.030324
1.35512 6.64104 9.64351 0.065017 -0.376714 -0.461974
5.27832 8.35480 9.33791 -0.214067 -0.314491 -0.053567
6.10526 6.56091 10.83847 -2.916695 -1.153339 -0.957368
1.62353 9.74146 6.32694 0.064672 0.217894 -0.069748
1.98112 9.11226 3.95494 0.031786 -0.119651 0.148988
4.54515 5.87431 5.21157 -0.376352 0.212934 0.178319
4.28356 6.59608 7.57245 -0.033766 -0.129330 -0.185378
1.37913 2.47295 5.51665 0.238274 1.522324 -1.820909
3.41013 7.14642 3.38607 -0.058024 0.029269 0.187882
-----------------------------------------------------------------------------------
total drift: 0.001194 0.002385 -0.033288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1590.9374778091 eV
energy without entropy= -1590.8409910681 energy(sigma->0) = -1590.90531556
d Force = 0.5414861E+01[-0.858E+00, 0.117E+02] d Energy = 0.5603137E+01-0.188E+00
d Force = 0.3077991E+03[ 0.266E+03, 0.349E+03] d Ewald = 0.3078699E+03-0.708E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) : 0.2055020E+03 (-0.2165347E+04)
number of electron 830.0000049 magnetization
augmentation part 34.8758905 magnetization
free energy = -0.138543545807E+04 energy without entropy= -0.138541837800E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.2162664E+03 (-0.2130408E+03)
number of electron 830.0000029 magnetization
augmentation part 36.4640905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
0.7044
free energy = -0.160170187431E+04 energy without entropy= -0.160165276291E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.1729944E+02 (-0.1733997E+02)
number of electron 830.0000031 magnetization
augmentation part 36.2586639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
0.7130 0.7130
free energy = -0.158440243277E+04 energy without entropy= -0.158443617423E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) : 0.4973223E+01 (-0.4665300E+01)
number of electron 830.0000033 magnetization
augmentation part 35.4759954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
0.9236 0.9236 0.5228
free energy = -0.157942920961E+04 energy without entropy= -0.157937002945E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) : 0.3594203E+00 (-0.7160538E+00)
number of electron 830.0000036 magnetization
augmentation part 35.5003523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
1.3112 1.3112 0.6202 0.6202
free energy = -0.157906978934E+04 energy without entropy= -0.157905102554E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) : 0.8811661E+00 (-0.4926014E+00)
number of electron 830.0000033 magnetization
augmentation part 35.3110962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9793
1.7521 1.3156 0.7082 0.7082 0.4126
free energy = -0.157818862328E+04 energy without entropy= -0.157802195639E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) : 0.5046592E+00 (-0.4213722E+00)
number of electron 830.0000035 magnetization
augmentation part 35.1723294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
1.9981 1.2236 0.7244 0.7244 0.4469 0.4095
free energy = -0.157768396405E+04 energy without entropy= -0.157764588879E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) : 0.1129537E+00 (-0.1062889E+00)
number of electron 830.0000034 magnetization
augmentation part 35.1970789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
2.0046 1.2879 0.7683 0.7683 0.5436 0.5436 0.3682
free energy = -0.157757101037E+04 energy without entropy= -0.157741932065E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) : 0.1415253E-01 (-0.3138707E-01)
number of electron 830.0000035 magnetization
augmentation part 35.1873926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
1.8698 1.5543 0.8384 0.8384 0.6266 0.6266 0.3755 0.3755
free energy = -0.157755685783E+04 energy without entropy= -0.157738696621E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) : 0.5263450E-02 (-0.1855315E-01)
number of electron 830.0000034 magnetization
augmentation part 35.1804816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
2.0453 1.5292 1.0810 1.0810 0.6798 0.6798 0.4153 0.4153 0.3349
free energy = -0.157755159438E+04 energy without entropy= -0.157739897166E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) : 0.9907321E-03 (-0.6996246E-02)
number of electron 830.0000035 magnetization
augmentation part 35.1962251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
2.3517 1.4734 1.4734 1.0459 0.7039 0.7039 0.5028 0.5028 0.3785 0.2986
free energy = -0.157755060365E+04 energy without entropy= -0.157737902446E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) : 0.4731553E-03 (-0.3581102E-02)
number of electron 830.0000035 magnetization
augmentation part 35.1894058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
2.5292 1.5490 1.5490 0.9590 0.7226 0.7226 0.6607 0.5233 0.4098 0.3882
0.3037
free energy = -0.157755013050E+04 energy without entropy= -0.157738677502E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.9114644E-03 (-0.1089398E-02)
number of electron 830.0000035 magnetization
augmentation part 35.1942724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
2.6247 1.5887 1.5887 0.9659 0.9659 0.7024 0.7024 0.5861 0.4424 0.4424
0.3822 0.3009
free energy = -0.157755104196E+04 energy without entropy= -0.157738404978E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.1348193E-02 (-0.1620552E-03)
number of electron 830.0000035 magnetization
augmentation part 35.1929337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
2.6145 1.6886 1.6886 0.9826 0.9826 0.8912 0.6957 0.6957 0.4924 0.4924
0.4092 0.3792 0.3011
free energy = -0.157755239015E+04 energy without entropy= -0.157738875810E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) :-0.1019588E-02 (-0.5420903E-04)
number of electron 830.0000035 magnetization
augmentation part 35.1939699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
2.6957 1.8974 1.5476 1.2012 1.2012 0.7117 0.7117 0.7380 0.7380 0.4515
0.4515 0.4262 0.3679 0.3013
free energy = -0.157755340974E+04 energy without entropy= -0.157738641370E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.1026790E-02 (-0.4341138E-04)
number of electron 830.0000035 magnetization
augmentation part 35.1932913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9733
2.7200 2.1857 1.6720 1.2157 1.2157 0.8550 0.8550 0.6961 0.6961 0.5504
0.3012 0.4353 0.4353 0.4082 0.3571
free energy = -0.157755443653E+04 energy without entropy= -0.157739017742E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.7878052E-03 (-0.2390228E-04)
number of electron 830.0000035 magnetization
augmentation part 35.1933677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
2.6982 2.3112 1.8098 1.1927 1.1927 0.9586 0.9586 0.7023 0.7023 0.7349
0.5381 0.3013 0.4442 0.4188 0.4188 0.3611
free energy = -0.157755522434E+04 energy without entropy= -0.157739026842E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4696189E-03 (-0.1056521E-04)
number of electron 830.0000035 magnetization
augmentation part 35.1934126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
2.8240 2.4491 1.6431 1.6431 1.0727 1.0727 1.0403 0.6988 0.6988 0.6897
0.6897 0.3013 0.4906 0.4466 0.4211 0.4211 0.3588
free energy = -0.157755569395E+04 energy without entropy= -0.157739045878E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.3237715E-03 (-0.6698082E-05)
number of electron 830.0000035 magnetization
augmentation part 35.1931190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
3.2093 2.5476 1.8421 1.8421 1.1303 1.1303 0.9307 0.8101 0.8101 0.6940
0.6940 0.5392 0.3013 0.4571 0.4571 0.4133 0.4133 0.3602
free energy = -0.157755601773E+04 energy without entropy= -0.157739114033E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.1898483E-03 (-0.4296124E-05)
number of electron 830.0000035 magnetization
augmentation part 35.1933059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
3.8574 2.6135 1.9386 1.9386 1.2060 1.2060 0.9336 0.9336 0.7997 0.6985
0.6985 0.6819 0.5452 0.3013 0.4337 0.4337 0.4306 0.4094 0.3592
free energy = -0.157755620757E+04 energy without entropy= -0.157739108489E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6648508E-04 (-0.1499591E-05)
number of electron 830.0000035 magnetization
augmentation part 35.1933512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
4.4108 2.6067 1.9568 1.9568 1.3130 1.3130 0.9715 0.9715 0.7719 0.7719
0.7012 0.7012 0.5443 0.3013 0.4954 0.4326 0.4326 0.3599 0.4019 0.4019
free energy = -0.157755627406E+04 energy without entropy= -0.157739140365E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.2709960E-04 (-0.6587234E-06)
number of electron 830.0000035 magnetization
augmentation part 35.1933546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
4.9700 2.7288 2.2488 1.7138 1.7138 1.1221 1.0939 1.0939 0.8484 0.8484
0.6958 0.6958 0.5933 0.5933 0.3013 0.4530 0.4530 0.4151 0.4151 0.3592
0.3763
free energy = -0.157755630116E+04 energy without entropy= -0.157739126651E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.1941769E-04 (-0.4254472E-06)
number of electron 830.0000035 magnetization
augmentation part 35.1933169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
5.4566 2.6717 2.3210 1.7833 1.7833 1.1475 1.0874 1.0874 0.8866 0.8866
0.7954 0.6978 0.6978 0.6478 0.5621 0.3013 0.4431 0.4431 0.4198 0.4198
0.3587 0.3761
free energy = -0.157755632058E+04 energy without entropy= -0.157739123317E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7483373E-05 (-0.1770389E-06)
number of electron 830.0000035 magnetization
augmentation part 35.1933169 magnetization
free energy = -0.157755632806E+04 energy without entropy= -0.157739132543E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.5767 2 -55.8437 3 -55.7093 4 -57.4735 5 -55.8351
6 -55.8686 7 -55.9001 8 -55.6648 9 -56.9699 10 -57.0898
11 -56.3180 12 -55.2414 13 -55.5011 14 -57.3639 15 -55.6955
16 -55.6055 17 -56.7806 18 -55.2945 19 -55.1771 20 -56.3804
21 -54.7612 22 -54.7196 23 -57.8041 24 -55.8899 25 -55.7994
26 -57.5941 27 -55.7774 28 -55.7463 29 -55.7764 30 -55.8905
31 -58.3055 32 -57.3786 33 -56.2013 34 -54.6237 35 -54.6524
36 -56.8750 37 -54.6921 38 -55.0214 39 -56.7170 40 -54.8363
41 -54.7388 42 -55.9495 43 -54.5809 44 -54.4829 45 -57.3898
46 -55.8264 47 -55.7677 48 -57.5565 49 -55.8702 50 -55.7952
51 -56.0367 52 -55.8718 53 -57.7842 54 -57.7242 55 -56.8398
56 -55.3360 57 -55.3393 58 -57.2369 59 -56.8873 60 -55.4862
61 -57.2071 62 -55.8450 63 -55.7872 64 -56.9854 65 -55.2424
66 -55.4300 67 -58.1035 68 -56.5638 69 -56.0047 70 -57.5485
71 -55.5755 72 -55.2805 73 -55.4219 74 -55.2343 75 -57.0583
76 -57.6096 77 -56.3943 78 -54.8181 79 -54.9981 80 -56.8288
81 -55.1770 82 -56.2494 83 -57.8011 84 -55.6780 85 -55.9425
86 -57.5527 87 -57.4695 88 -57.6318 89 -58.1806 90 -55.8094
91 -55.1171 92 -58.2984 93 -55.0946 94 -55.0532 95 -55.1284
96 -55.4398 97 -57.1733 98 -56.9430 99 -56.3938 100 -54.5448
101 -55.1635 102 -57.1991 103 -54.8183 104 -55.0946 105 -57.0616
106 -55.8779 107 -55.4429 108 -56.8027 109 -55.0948 110 -56.0968
111 -58.1074 112 -56.0664 113 -55.8052 114 -57.6784 115 -55.6722
116 -55.6688 117 -55.8657 118 -55.9993 119 -57.5877 120 -57.4120
121 -56.3471 122 -54.8675 123 -55.0507 124 -56.6448 125 -55.2570
126 -54.6105 127 -56.1674 128 -54.2132 129 -54.3514 130 -54.1697
131 -54.1597 132 -54.0331 133 -72.0472 134 -70.2272 135 -71.9632
136 -71.1068 137 -71.3870 138 -72.1734 139 -71.9353 140 -71.5343
141 -70.7671 142 -71.3269 143 -71.2315 144 -71.3943 145 -79.2715
146 -75.1989 147 -75.3095 148 -75.7736 149 -74.5592 150 -79.2166
151 -76.1241 152 -75.8842 153 -77.9665 154 -75.7402 155 -77.2854
156 -75.7493 157 -75.8923 158 -74.7471 159 -75.8214 160 -79.9167
161 -79.4975 162 -74.8019 163 -75.2519 164 -76.7636 165 -78.0452
166 -77.0698 167 -78.4827 168 -75.5470 169 -75.3269 170 -78.6334
171 -77.4597 172 -76.1909 173 -76.0216 174 -75.8351 175 -37.7364
176 -38.4700 177 -37.6037 178 -38.5974 179 -38.6349 180 -38.5252
181 -38.4589 182 -37.8166 183 -38.2554 184 -38.0258 185 -38.4427
186 -38.2805 187 -37.5934 188 -37.5553 189 -38.9441 190 -37.9808
191 -38.1742 192 -37.3337 193 -37.4660 194 -37.8503 195 -38.4827
196 -38.2607 197 -38.4156 198 -39.7202 199 -40.6520 200 -39.4646
201 -41.1973 202 -39.1923 203 -40.3651 204 -39.3202 205 -37.5923
206 -38.5590 207 -38.1796 208 -38.5745 209 -39.1499 210 -39.2333
211 -39.7117 212 -38.7061 213 -39.9776 214 -41.7443 215 -37.8854
216 -38.0042 217 -37.1264 218 -38.1155 219 -38.4459 220 -38.4034
221 -41.0650 222 -41.3862 223 -39.9167 224 -39.7675 225 -38.3075
226 -38.2641 227 -37.7271 228 -38.2669 229 -38.5648 230 -39.0263
231 -37.3919 232 -37.4702 233 -37.4327 234 -37.5878 235 -41.9407
236 -37.8832
E-fermi : -0.1150 XC(G=0): -6.6959 alpha+bet : -5.7380
Fermi energy: -0.1150496970
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.9762 2.00000
2 -26.4436 2.00000
3 -26.3680 2.00000
4 -25.8062 2.00000
5 -25.6183 2.00000
6 -25.2412 2.00000
7 -25.1856 2.00000
8 -25.1748 2.00000
9 -24.8328 2.00000
10 -24.5437 2.00000
11 -24.0507 2.00000
12 -23.8538 2.00000
13 -23.3674 2.00000
14 -22.7007 2.00000
15 -22.5172 2.00000
16 -22.5020 2.00000
17 -22.3892 2.00000
18 -22.3378 2.00000
19 -22.3220 2.00000
20 -22.2338 2.00000
21 -21.8817 2.00000
22 -21.6986 2.00000
23 -21.4129 2.00000
24 -21.1023 2.00000
25 -20.9890 2.00000
26 -20.9476 2.00000
27 -20.6887 2.00000
28 -20.6254 2.00000
29 -20.4622 2.00000
30 -20.2755 2.00000
31 -20.1022 2.00000
32 -19.9511 2.00000
33 -19.8786 2.00000
34 -19.8437 2.00000
35 -19.8336 2.00000
36 -19.7572 2.00000
37 -19.7048 2.00000
38 -19.6703 2.00000
39 -19.2346 2.00000
40 -19.0155 2.00000
41 -18.7651 2.00000
42 -18.6657 2.00000
43 -18.5822 2.00000
44 -18.4809 2.00000
45 -18.4088 2.00000
46 -18.3214 2.00000
47 -18.2379 2.00000
48 -18.1460 2.00000
49 -18.0809 2.00000
50 -18.0652 2.00000
51 -17.9409 2.00000
52 -17.8259 2.00000
53 -17.7153 2.00000
54 -17.5975 2.00000
55 -17.5368 2.00000
56 -17.4344 2.00000
57 -17.3803 2.00000
58 -17.3351 2.00000
59 -17.2597 2.00000
60 -17.1414 2.00000
61 -16.8996 2.00000
62 -16.8625 2.00000
63 -16.8248 2.00000
64 -16.7413 2.00000
65 -16.6039 2.00000
66 -16.5478 2.00000
67 -16.3665 2.00000
68 -16.3024 2.00000
69 -16.0281 2.00000
70 -15.9603 2.00000
71 -15.8755 2.00000
72 -15.8283 2.00000
73 -15.7222 2.00000
74 -15.6493 2.00000
75 -15.5878 2.00000
76 -15.4451 2.00000
77 -15.3974 2.00000
78 -15.3059 2.00000
79 -15.2463 2.00000
80 -15.1763 2.00000
81 -15.1519 2.00000
82 -15.0770 2.00000
83 -15.0097 2.00000
84 -14.9925 2.00000
85 -14.9359 2.00000
86 -14.7581 2.00000
87 -14.7382 2.00000
88 -14.5944 2.00000
89 -14.5730 2.00000
90 -14.5335 2.00000
91 -14.4338 2.00000
92 -14.3855 2.00000
93 -14.3230 2.00000
94 -14.2611 2.00000
95 -14.1670 2.00000
96 -14.1095 2.00000
97 -14.0599 2.00000
98 -14.0328 2.00000
99 -13.8985 2.00000
100 -13.8259 2.00000
101 -13.6928 2.00000
102 -13.6636 2.00000
103 -13.4993 2.00000
104 -13.4094 2.00000
105 -13.4003 2.00000
106 -13.3422 2.00000
107 -13.3125 2.00000
108 -13.1787 2.00000
109 -13.0925 2.00000
110 -13.0424 2.00000
111 -13.0166 2.00000
112 -12.9665 2.00000
113 -12.8543 2.00000
114 -12.7851 2.00000
115 -12.6671 2.00000
116 -12.5762 2.00000
117 -12.5062 2.00000
118 -12.4073 2.00000
119 -12.3734 2.00000
120 -12.2246 2.00000
121 -12.1599 2.00000
122 -12.0487 2.00000
123 -12.0206 2.00000
124 -11.9466 2.00000
125 -11.9008 2.00000
126 -11.8589 2.00000
127 -11.7757 2.00000
128 -11.6871 2.00000
129 -11.6647 2.00000
130 -11.6518 2.00000
131 -11.5761 2.00000
132 -11.5564 2.00000
133 -11.4117 2.00000
134 -11.3732 2.00000
135 -11.2761 2.00000
136 -11.2474 2.00000
137 -11.1645 2.00000
138 -11.0971 2.00000
139 -11.0652 2.00000
140 -11.0137 2.00000
141 -10.9895 2.00000
142 -10.9090 2.00000
143 -10.8612 2.00000
144 -10.7875 2.00000
145 -10.7659 2.00000
146 -10.7334 2.00000
147 -10.6983 2.00000
148 -10.5868 2.00000
149 -10.4960 2.00000
150 -10.4656 2.00000
151 -10.4368 2.00000
152 -10.3637 2.00000
153 -10.3335 2.00000
154 -10.2345 2.00000
155 -10.1770 2.00000
156 -10.0560 2.00000
157 -10.0295 2.00000
158 -9.9831 2.00000
159 -9.9739 2.00000
160 -9.8988 2.00000
161 -9.8866 2.00000
162 -9.8739 2.00000
163 -9.7872 2.00000
164 -9.7391 2.00000
165 -9.7213 2.00000
166 -9.6849 2.00000
167 -9.6001 2.00000
168 -9.5910 2.00000
169 -9.5427 2.00000
170 -9.5230 2.00000
171 -9.4471 2.00000
172 -9.4273 2.00000
173 -9.3622 2.00000
174 -9.3203 2.00000
175 -9.2770 2.00000
176 -9.2376 2.00000
177 -9.1638 2.00000
178 -9.1374 2.00000
179 -9.0795 2.00000
180 -9.0492 2.00000
181 -8.9615 2.00000
182 -8.9501 2.00000
183 -8.9027 2.00000
184 -8.8454 2.00000
185 -8.7571 2.00000
186 -8.7255 2.00000
187 -8.6806 2.00000
188 -8.6536 2.00000
189 -8.6238 2.00000
190 -8.5527 2.00000
191 -8.5267 2.00000
192 -8.4902 2.00000
193 -8.4583 2.00000
194 -8.4017 2.00000
195 -8.3856 2.00000
196 -8.3289 2.00000
197 -8.3178 2.00000
198 -8.2863 2.00000
199 -8.2555 2.00000
200 -8.2370 2.00000
201 -8.2080 2.00000
202 -8.1661 2.00000
203 -8.1373 2.00000
204 -8.1176 2.00000
205 -8.0684 2.00000
206 -8.0554 2.00000
207 -8.0190 2.00000
208 -8.0021 2.00000
209 -7.9475 2.00000
210 -7.9070 2.00000
211 -7.8677 2.00000
212 -7.8392 2.00000
213 -7.7959 2.00000
214 -7.7685 2.00000
215 -7.7593 2.00000
216 -7.6934 2.00000
217 -7.6621 2.00000
218 -7.6275 2.00000
219 -7.5749 2.00000
220 -7.5492 2.00000
221 -7.5160 2.00000
222 -7.4649 2.00000
223 -7.4112 2.00000
224 -7.3980 2.00000
225 -7.3504 2.00000
226 -7.3043 2.00000
227 -7.2918 2.00000
228 -7.2355 2.00000
229 -7.1921 2.00000
230 -7.1321 2.00000
231 -7.1056 2.00000
232 -7.0706 2.00000
233 -7.0547 2.00000
234 -7.0078 2.00000
235 -6.9906 2.00000
236 -6.9574 2.00000
237 -6.9228 2.00000
238 -6.8988 2.00000
239 -6.8617 2.00000
240 -6.8288 2.00000
241 -6.8091 2.00000
242 -6.7874 2.00000
243 -6.7736 2.00000
244 -6.7487 2.00000
245 -6.7154 2.00000
246 -6.7026 2.00000
247 -6.7008 2.00000
248 -6.6625 2.00000
249 -6.6567 2.00000
250 -6.6199 2.00000
251 -6.5520 2.00000
252 -6.5342 2.00000
253 -6.5267 2.00000
254 -6.5028 2.00000
255 -6.4663 2.00000
256 -6.4440 2.00000
257 -6.3994 2.00000
258 -6.3807 2.00000
259 -6.3702 2.00000
260 -6.3491 2.00000
261 -6.3129 2.00000
262 -6.2959 2.00000
263 -6.2648 2.00000
264 -6.2297 2.00000
265 -6.2101 2.00000
266 -6.1844 2.00000
267 -6.1666 2.00000
268 -6.1397 2.00000
269 -6.1079 2.00000
270 -6.0886 2.00000
271 -6.0622 2.00000
272 -6.0546 2.00000
273 -5.9989 2.00000
274 -5.9903 2.00000
275 -5.9761 2.00000
276 -5.9445 2.00000
277 -5.8988 2.00000
278 -5.8748 2.00000
279 -5.8445 2.00000
280 -5.8214 2.00000
281 -5.7730 2.00000
282 -5.7566 2.00000
283 -5.7296 2.00000
284 -5.7119 2.00000
285 -5.6745 2.00000
286 -5.6679 2.00000
287 -5.6215 2.00000
288 -5.5807 2.00000
289 -5.4989 2.00000
290 -5.4712 2.00000
291 -5.4622 2.00000
292 -5.4285 2.00000
293 -5.4164 2.00000
294 -5.3540 2.00000
295 -5.3484 2.00000
296 -5.3206 2.00000
297 -5.3019 2.00000
298 -5.2831 2.00000
299 -5.2098 2.00000
300 -5.1683 2.00000
301 -5.1531 2.00000
302 -5.1215 2.00000
303 -5.1092 2.00000
304 -5.0747 2.00000
305 -5.0296 2.00000
306 -5.0155 2.00000
307 -4.9534 2.00000
308 -4.9081 2.00000
309 -4.8872 2.00000
310 -4.8515 2.00000
311 -4.8195 2.00000
312 -4.7989 2.00000
313 -4.7456 2.00000
314 -4.7129 2.00000
315 -4.6755 2.00000
316 -4.6636 2.00000
317 -4.5808 2.00000
318 -4.5174 2.00000
319 -4.4940 2.00000
320 -4.4613 2.00000
321 -4.4375 2.00000
322 -4.3541 2.00000
323 -4.3317 2.00000
324 -4.3110 2.00000
325 -4.2972 2.00000
326 -4.2643 2.00000
327 -4.2318 2.00000
328 -4.2025 2.00000
329 -4.1554 2.00000
330 -4.1327 2.00000
331 -4.0252 2.00000
332 -3.9945 2.00000
333 -3.9296 2.00000
334 -3.9038 2.00000
335 -3.8288 2.00000
336 -3.7825 2.00000
337 -3.7510 2.00000
338 -3.6921 2.00000
339 -3.6237 2.00000
340 -3.5701 2.00000
341 -3.5477 2.00000
342 -3.5130 2.00000
343 -3.4585 2.00000
344 -3.3982 2.00000
345 -3.3612 2.00000
346 -3.2976 2.00000
347 -3.2410 2.00000
348 -3.1874 2.00000
349 -3.1618 2.00000
350 -3.1291 2.00000
351 -3.1118 2.00000
352 -3.0606 2.00000
353 -2.9564 2.00000
354 -2.8912 2.00000
355 -2.8686 2.00000
356 -2.8378 2.00000
357 -2.8079 2.00000
358 -2.7701 2.00000
359 -2.7375 2.00000
360 -2.6772 2.00000
361 -2.6402 2.00000
362 -2.6183 2.00000
363 -2.5585 2.00000
364 -2.5356 2.00000
365 -2.5062 2.00000
366 -2.4264 2.00000
367 -2.4175 2.00000
368 -2.3664 2.00000
369 -2.3405 2.00000
370 -2.3001 2.00000
371 -2.2721 2.00000
372 -2.2540 2.00000
373 -2.2366 2.00000
374 -2.1950 2.00000
375 -2.1647 2.00000
376 -2.1438 2.00000
377 -2.1374 2.00000
378 -2.0918 2.00000
379 -2.0594 2.00000
380 -1.9994 2.00000
381 -1.9754 2.00000
382 -1.9372 2.00000
383 -1.9267 2.00000
384 -1.8802 2.00000
385 -1.8468 2.00000
386 -1.8236 2.00000
387 -1.7803 2.00000
388 -1.7506 2.00000
389 -1.7387 2.00000
390 -1.7311 2.00000
391 -1.6984 2.00000
392 -1.6764 2.00000
393 -1.6500 2.00000
394 -1.6359 2.00000
395 -1.5909 2.00000
396 -1.5682 2.00000
397 -1.5156 2.00000
398 -1.4824 2.00000
399 -1.4567 2.00000
400 -1.4262 2.00000
401 -1.3898 2.00000
402 -1.2949 2.00000
403 -1.2604 2.00000
404 -1.2440 2.00000
405 -1.1632 2.00000
406 -1.1497 2.00000
407 -1.0780 2.00000
408 -0.8235 2.00001
409 -0.6961 2.00031
410 -0.6022 2.00307
411 -0.5580 2.00752
412 -0.4839 2.02557
413 -0.2137 1.73266
414 -0.1702 1.44732
415 -0.1564 1.34188
416 -0.0861 0.75780
417 -0.0594 0.54902
418 -0.0187 0.28033
419 0.0925 -0.05720
420 0.1654 -0.06337
421 0.2577 -0.02420
422 0.4381 -0.00065
423 0.5335 -0.00005
424 0.5614 -0.00002
425 0.6441 -0.00000
426 0.7444 -0.00000
427 0.7541 -0.00000
428 0.8250 -0.00000
429 0.9169 -0.00000
430 1.0181 -0.00000
431 1.1702 -0.00000
432 1.2225 -0.00000
433 1.3413 -0.00000
434 1.3512 -0.00000
435 1.4581 -0.00000
436 1.5413 -0.00000
437 1.5604 -0.00000
438 1.6624 -0.00000
439 1.7369 -0.00000
440 1.7839 -0.00000
441 1.8857 -0.00000
442 2.1278 -0.00000
443 2.2007 -0.00000
444 2.3073 -0.00000
445 2.3652 -0.00000
446 2.4682 -0.00000
447 2.5372 -0.00000
448 2.5915 -0.00000
449 2.6495 -0.00000
450 2.7343 -0.00000
451 2.7648 -0.00000
452 2.8459 -0.00000
453 2.8587 -0.00000
454 2.9138 -0.00000
455 2.9843 -0.00000
456 3.0781 -0.00000
457 3.1579 -0.00000
458 3.2908 -0.00000
459 3.3126 -0.00000
460 3.4072 -0.00000
461 3.4188 -0.00000
462 3.4585 -0.00000
463 3.4628 -0.00000
464 3.5516 -0.00000
465 3.6455 -0.00000
466 3.7371 -0.00000
467 3.7808 -0.00000
468 3.7926 -0.00000
469 3.8975 -0.00000
470 3.9593 -0.00000
471 3.9843 -0.00000
472 3.9953 -0.00000
473 4.1261 -0.00000
474 4.1601 -0.00000
475 4.2037 -0.00000
476 4.2634 -0.00000
477 4.2717 -0.00000
478 4.3639 -0.00000
479 4.4066 -0.00000
480 4.4462 -0.00000
481 4.4824 -0.00000
482 4.5088 -0.00000
483 4.5181 -0.00000
484 4.5461 -0.00000
485 4.5726 -0.00000
486 4.6349 -0.00000
487 4.6516 -0.00000
488 4.7033 -0.00000
489 4.7227 -0.00000
490 4.7609 -0.00000
491 4.7857 -0.00000
492 4.8051 -0.00000
493 4.8312 -0.00000
494 4.8629 -0.00000
495 4.8872 -0.00000
496 4.9278 -0.00000
497 4.9675 -0.00000
498 5.0107 -0.00000
499 5.0191 -0.00000
500 5.0678 -0.00000
501 5.1084 -0.00000
502 5.1530 -0.00000
503 5.1999 -0.00000
504 5.2151 0.00000
505 5.2602 0.00000
506 5.2807 0.00000
507 5.2996 0.00000
508 5.3205 0.00000
509 5.3286 0.00000
510 5.3868 0.00000
511 5.4220 0.00000
512 5.4983 0.00000
513 5.5090 0.00000
514 5.5313 0.00000
515 5.5801 0.00000
516 5.5858 0.00000
517 5.6830 0.00000
518 5.6980 0.00000
519 5.7111 0.00000
520 5.7416 0.00000
521 5.7479 0.00000
522 5.7772 0.00000
523 5.8224 0.00000
524 5.8653 0.00000
525 5.8976 0.00000
526 5.9347 0.00000
527 5.9591 0.00000
528 5.9868 0.00000
529 6.0365 0.00000
530 6.0466 0.00000
531 6.0931 0.00000
532 6.1076 0.00000
533 6.1795 0.00000
534 6.2133 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
10.179 13.535 -0.000 0.005 -0.009 -0.002 -0.018 0.033
13.535 17.997 -0.000 0.007 -0.012 -0.002 -0.024 0.044
-0.000 -0.000 -4.310 0.003 0.000 8.433 -0.004 -0.000
0.005 0.007 0.003 -4.315 0.009 -0.004 8.441 -0.014
-0.009 -0.012 0.000 0.009 -4.319 -0.000 -0.014 8.447
-0.002 -0.002 8.433 -0.004 -0.000 -18.635 0.002 0.000
-0.018 -0.024 -0.004 8.441 -0.014 0.002 -18.645 0.022
0.033 0.044 -0.000 -0.014 8.447 0.000 0.022 -18.657
total augmentation occupancy for first ion, spin component: 1
9.238 -4.373 0.114 0.515 -0.632 0.008 0.099 -0.098
-4.373 2.210 -0.025 -0.367 0.359 -0.000 -0.061 0.052
0.114 -0.025 1.465 -0.345 -0.035 0.119 -0.049 -0.005
0.515 -0.367 -0.345 1.737 -0.243 -0.049 0.162 -0.042
-0.632 0.359 -0.035 -0.243 1.718 -0.006 -0.042 0.171
0.008 -0.000 0.119 -0.049 -0.006 0.012 -0.007 -0.002
0.099 -0.061 -0.049 0.162 -0.042 -0.007 0.017 -0.006
-0.098 0.052 -0.005 -0.042 0.171 -0.002 -0.006 0.021
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 996.68823 996.68823 996.68823
Ewald 9595.04389 -6468.17061 14158.29471 904.63308 -6702.80156 10156.13379
Hartree 18839.96868 7950.54130 24498.72782 457.37618 -4232.95234 8639.89406
E(xc) -3323.65517 -3348.73943 -3333.21709 1.57385 -11.92660 4.05543
Local -38457.37883-12102.35915-48936.22779 -1255.26704 10685.87287-18791.50260
n-local -1516.01202 -1482.52607 -1478.27482 -10.42880 20.67871 14.46912
augment 160.75598 166.19226 166.49381 -3.65590 -0.87474 4.29132
Kinetic 13829.66731 14393.73026 14083.72153 -65.10010 224.10203 -74.71872
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 125.0780583 105.3567929 156.2064081 29.1312654 -17.9016381 -47.3775882
in kB 63.0739937 53.1290122 78.7713060 14.6902284 -9.0273852 -23.8914302
external PRESSURE = 64.9914373 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3177.18
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.365E+02 0.107E+03 -.108E+03 -.221E+02 -.109E+03 0.102E+03 0.198E+01 -.294E+01 0.440E+01 0.581E-03 0.502E-03 -.359E-03
0.643E+02 0.391E+02 -.769E+02 -.638E+02 -.366E+02 0.739E+02 -.191E+01 -.114E+00 0.217E+01 0.746E-04 0.148E-03 0.832E-04
0.215E+03 -.743E+01 -.602E+02 -.215E+03 0.109E+02 0.564E+02 0.179E+01 0.718E-01 -.132E+01 0.225E-04 0.353E-03 -.167E-03
0.171E+03 0.524E+02 -.112E+03 -.181E+03 -.474E+02 0.114E+03 -.789E+00 -.294E+01 0.381E+01 0.424E-04 0.651E-03 -.412E-03
0.267E+03 -.432E+01 -.785E+02 -.272E+03 0.518E+01 0.816E+02 0.118E+01 -.124E+01 -.415E+00 -.377E-03 0.288E-03 0.861E-05
0.258E+03 0.232E+02 -.101E+03 -.259E+03 -.295E+02 0.106E+03 0.349E+01 -.229E+01 -.683E-01 -.741E-04 0.792E-05 -.322E-04
0.141E+03 0.637E+02 -.983E+02 -.140E+03 -.664E+02 0.993E+02 0.713E+00 0.959E+00 0.130E+00 -.235E-03 0.102E-03 -.713E-04
0.666E+01 0.456E+02 -.104E+03 -.348E+01 -.461E+02 0.103E+03 -.379E+01 0.245E+00 0.459E+00 -.219E-03 0.110E-03 0.734E-05
0.177E+03 0.194E+02 -.106E+03 -.175E+03 -.187E+02 0.106E+03 0.569E+01 -.406E+01 -.180E+01 -.457E-03 -.119E-03 0.217E-03
0.254E+03 -.631E+02 -.904E+02 -.262E+03 0.723E+02 0.856E+02 0.984E+00 0.733E+01 -.164E+01 0.402E-03 -.930E-03 0.257E-03
0.152E+03 -.212E+03 -.144E+03 -.153E+03 0.216E+03 0.138E+03 0.193E+01 0.154E+01 0.385E+01 -.521E-04 -.748E-03 0.173E-03
0.260E+03 -.170E+03 -.162E+03 -.264E+03 0.170E+03 0.164E+03 0.368E+01 -.178E+01 -.159E+01 -.673E-04 -.595E-03 0.610E-04
0.150E+03 -.178E+03 -.850E+02 -.152E+03 0.179E+03 0.848E+02 0.263E+01 -.135E+00 0.158E+01 -.826E-04 -.442E-03 0.919E-04
-.341E+02 -.258E+03 -.132E+03 0.302E+02 0.251E+03 0.146E+03 0.210E+01 0.121E+01 -.657E+01 -.310E-04 -.560E-03 0.194E-03
-.118E+03 -.303E+03 -.680E+02 0.119E+03 0.304E+03 0.664E+02 -.265E+01 0.404E+00 0.347E+00 -.965E-04 -.477E-03 0.102E-03
0.163E+02 -.254E+03 -.194E+03 -.180E+02 0.254E+03 0.199E+03 0.829E+00 -.388E+01 -.394E+01 -.144E-03 -.395E-03 0.169E-04
-.117E+03 -.265E+03 0.959E+02 0.110E+03 0.269E+03 -.103E+03 0.514E+01 -.340E+01 0.598E+01 -.101E-03 -.607E-03 0.150E-03
-.191E+03 -.190E+03 0.137E+03 0.192E+03 0.190E+03 -.139E+03 -.193E+01 0.667E+00 0.178E+01 0.134E-05 -.593E-03 -.319E-03
-.160E+03 -.174E+03 0.156E+03 0.162E+03 0.174E+03 -.159E+03 -.115E+01 0.239E+00 0.194E+01 -.113E-03 -.334E-03 -.443E-03
-.125E+03 -.193E+03 0.532E+02 0.132E+03 0.191E+03 -.472E+02 -.431E+01 0.196E+01 -.405E+01 -.420E-03 -.195E-03 -.254E-03
-.164E+02 -.209E+03 -.308E+02 0.140E+02 0.210E+03 0.323E+02 0.317E+01 -.166E-01 -.209E+01 -.463E-03 -.264E-03 0.159E-04
0.223E+01 -.229E+03 -.426E+02 -.479E+01 0.229E+03 0.456E+02 0.118E+01 0.331E+00 -.301E+01 -.340E-03 -.406E-03 0.254E-03
-.708E+02 -.133E+03 0.110E+03 0.728E+02 0.134E+03 -.115E+03 0.533E+01 -.127E+01 0.194E+01 -.198E-03 -.119E-03 0.439E-03
-.883E+02 -.166E+03 0.152E+03 0.837E+02 0.167E+03 -.155E+03 -.785E+00 0.211E+00 0.547E+00 0.202E-04 -.442E-04 0.377E-03
0.130E+02 -.214E+03 0.313E+02 -.178E+02 0.215E+03 -.343E+02 0.292E+01 0.962E+00 -.306E+01 0.278E-03 -.281E-03 0.530E-04
-.279E+02 -.198E+03 0.750E+02 0.185E+02 0.198E+03 -.713E+02 0.204E+01 -.811E+00 0.655E+01 0.159E-03 -.250E-03 -.889E-04
0.101E+02 -.239E+03 -.782E+02 -.129E+02 0.238E+03 0.819E+02 0.315E+01 -.918E-01 -.252E+01 0.214E-03 -.497E-03 -.134E-03
-.577E+02 -.165E+03 -.942E+02 0.614E+02 0.164E+03 0.950E+02 0.204E+01 0.752E+00 -.753E+00 -.770E-04 -.312E-03 -.189E-03
-.196E+03 -.127E+03 0.169E+02 0.200E+03 0.124E+03 -.138E+02 0.568E+00 -.104E+01 0.259E+01 -.221E-03 0.144E-03 0.155E-03
-.159E+03 -.140E+03 0.135E+03 0.160E+03 0.141E+03 -.137E+03 -.159E+01 -.900E+00 0.131E+01 -.741E-04 0.175E-03 0.679E-03
-.114E+03 -.801E+02 -.797E+02 0.107E+03 0.660E+02 0.982E+02 -.134E+01 0.306E+01 -.288E+01 -.425E-03 0.243E-03 0.287E-05
0.924E+00 -.158E+03 -.138E+03 -.267E+01 0.157E+03 0.142E+03 -.440E+01 0.635E+00 -.226E+01 -.139E-03 -.320E-03 -.522E-03
-.945E+01 -.124E+03 -.139E+03 0.129E+01 0.127E+03 0.138E+03 0.343E+01 -.173E+01 0.119E+01 -.624E-03 0.170E-03 -.473E-03
0.789E+02 0.191E+02 -.260E+03 -.780E+02 -.206E+02 0.263E+03 0.193E+01 0.156E+01 -.294E+01 -.322E-03 0.436E-03 -.650E-03
0.126E+03 0.109E+03 -.214E+03 -.129E+03 -.110E+03 0.216E+03 0.120E+01 0.176E+01 0.236E+00 0.494E-04 0.787E-03 -.263E-03
-.479E+02 0.266E+02 -.143E+03 0.634E+02 -.310E+02 0.148E+03 -.800E+01 0.272E+01 -.440E+01 0.336E-04 0.431E-03 0.227E-03
-.858E+02 -.994E+02 -.529E+02 0.848E+02 0.101E+03 0.541E+02 -.136E+01 -.404E+01 0.294E+01 -.501E-03 0.143E-03 0.197E-03
-.157E+03 -.134E+03 -.612E+02 0.158E+03 0.136E+03 0.599E+02 0.551E+00 -.116E+01 0.580E+00 -.724E-03 0.105E-03 -.281E-04
0.238E+03 0.567E+02 -.128E+02 -.251E+03 -.599E+02 0.627E+01 0.861E+01 0.205E+01 0.495E+01 0.627E-03 0.884E-03 0.329E-03
0.235E+03 -.326E+02 -.628E+01 -.236E+03 0.342E+02 0.539E+01 0.138E+01 -.334E+01 0.388E+00 0.427E-03 0.103E-02 0.261E-03
0.218E+03 -.644E+02 0.211E+02 -.220E+03 0.665E+02 -.217E+02 0.151E+01 -.201E+01 0.391E+00 0.301E-03 0.938E-03 0.752E-05
0.867E+02 -.222E+02 -.127E+02 -.810E+02 0.261E+02 0.176E+02 -.396E+01 -.278E+01 -.324E+01 0.430E-03 0.633E-03 -.190E-03
0.692E+02 0.136E+03 -.115E+02 -.690E+02 -.139E+03 0.109E+02 -.163E+01 0.213E+01 0.107E+00 0.550E-03 0.384E-03 -.121E-03
0.122E+03 0.196E+03 -.697E+02 -.123E+03 -.200E+03 0.710E+02 -.526E+00 0.521E+00 -.232E+01 0.738E-03 0.664E-03 0.189E-03
0.555E+02 -.520E+02 -.354E+02 -.549E+02 0.474E+02 0.332E+02 0.297E+01 0.108E+01 0.299E+01 0.207E-03 -.174E-03 -.482E-03
0.359E+02 -.380E+02 -.414E+02 -.372E+02 0.353E+02 0.386E+02 -.168E+01 -.480E+00 -.189E+00 -.273E-04 -.271E-03 -.518E-03
0.102E+03 -.157E+03 0.117E+02 -.106E+03 0.155E+03 -.155E+02 0.579E+00 -.952E+00 0.130E+00 0.143E-03 -.160E-03 -.423E-03
0.543E+02 -.111E+03 0.118E+02 -.568E+02 0.115E+03 -.111E+02 0.269E+01 0.399E+01 0.426E+01 0.190E-03 0.301E-03 -.374E-03
0.108E+03 -.238E+03 -.315E+02 -.110E+03 0.240E+03 0.312E+02 0.151E+01 -.327E+01 -.924E-01 0.294E-03 -.194E-03 0.748E-04
0.106E+03 -.221E+03 -.169E+03 -.103E+03 0.224E+03 0.175E+03 0.173E+01 -.743E+00 -.459E+00 0.228E-03 -.396E-03 0.334E-04
0.188E+02 -.231E+02 -.207E+03 -.172E+02 0.239E+02 0.210E+03 -.258E+01 0.514E+00 -.225E+01 0.191E-03 -.576E-03 -.106E-03
0.903E+01 0.233E+02 -.156E+03 -.682E+01 -.253E+02 0.157E+03 -.234E+01 0.272E+01 -.800E+00 0.229E-03 -.534E-03 -.974E-04
-.719E+01 -.489E+01 -.153E+03 0.187E+02 -.427E+01 0.155E+03 -.252E+01 -.154E+01 -.510E+01 0.183E-03 -.715E-03 -.268E-03
0.115E+03 -.204E+03 -.126E+03 -.121E+03 0.210E+03 0.126E+03 -.494E+01 -.126E+01 -.406E+01 0.250E-03 -.757E-03 -.152E-03
0.103E+03 -.131E+03 -.608E+02 -.107E+03 0.126E+03 0.517E+02 0.319E+01 0.337E+01 0.375E+01 0.115E-03 -.491E-03 -.221E-03
0.216E+03 -.194E+03 -.143E+03 -.218E+03 0.194E+03 0.144E+03 0.825E+00 -.527E+00 0.324E-01 0.111E-03 -.463E-03 -.237E-03
0.275E+03 -.143E+03 -.107E+03 -.274E+03 0.143E+03 0.107E+03 0.466E+01 -.149E+01 -.211E+01 0.120E-03 -.287E-03 -.141E-03
0.133E+03 -.459E+02 -.463E+02 -.135E+03 0.466E+02 0.529E+02 0.109E+01 -.631E+00 -.330E+01 0.208E-03 -.427E-03 -.108E-03
-.717E+02 -.117E+03 0.243E+02 0.762E+02 0.117E+03 -.211E+02 -.229E+01 -.703E+00 -.534E+01 0.178E-03 -.586E-03 -.790E-04
-.105E+03 -.155E+03 0.816E+02 0.106E+03 0.158E+03 -.815E+02 -.579E+01 -.545E+01 0.327E+00 0.656E-04 -.517E-03 -.224E-04
0.206E+02 0.506E+01 0.221E+02 -.241E+02 -.822E+01 -.274E+02 0.110E+01 0.210E+01 0.133E+01 0.239E-03 -.548E-03 0.761E-04
0.138E+03 -.978E+02 -.810E+02 -.132E+03 0.101E+03 0.809E+02 0.943E+01 0.223E+01 -.239E+01 -.974E-05 -.487E-03 0.841E-05
-.231E+02 -.159E+03 0.887E+01 0.201E+02 0.160E+03 -.915E+01 -.676E+00 0.456E+00 -.170E+01 0.777E-04 -.413E-03 0.116E-03
-.125E+03 -.121E+03 0.618E+02 0.128E+03 0.121E+03 -.559E+02 -.162E+01 0.121E+01 -.588E+01 0.461E-04 -.300E-03 0.138E-03
-.276E+03 -.819E+02 0.830E+02 0.275E+03 0.808E+02 -.798E+02 -.488E+01 -.254E+01 0.386E+01 0.836E-04 -.486E-03 0.106E-03
-.196E+03 -.205E+01 0.138E+03 0.197E+03 0.252E+01 -.140E+03 -.358E+01 -.113E+01 -.229E+01 0.361E-03 -.640E-03 0.209E-03
-.254E+03 0.456E+02 0.112E+03 0.265E+03 -.463E+02 -.125E+03 -.969E+01 0.235E+01 0.805E+01 -.258E-03 0.186E-03 0.360E-03
-.122E+03 0.652E+02 -.162E+02 0.123E+03 -.608E+02 0.220E+02 0.106E+01 0.181E+00 0.854E+01 -.134E-03 0.522E-03 0.130E-03
-.128E+03 -.318E+02 -.274E+02 0.128E+03 0.310E+02 0.256E+02 -.382E+01 -.437E+01 -.212E+01 0.241E-04 0.153E-03 -.873E-05
-.198E+03 -.841E+02 0.609E+02 0.212E+03 0.918E+02 -.672E+02 -.107E+01 0.214E+01 0.469E+01 0.182E-03 0.287E-04 0.216E-04
-.122E+03 -.349E+02 -.692E+02 0.128E+03 0.391E+02 0.643E+02 -.996E+00 -.989E+00 -.112E+01 0.430E-05 0.103E-03 0.131E-03
-.600E+02 0.731E+02 -.169E+03 0.590E+02 -.749E+02 0.181E+03 -.395E+01 -.293E+01 0.224E+01 0.102E-03 0.364E-03 -.106E-03
-.267E+02 0.171E+03 -.326E+02 0.300E+02 -.169E+03 0.290E+02 0.720E+00 0.107E+01 -.435E+00 -.763E-04 0.813E-03 0.484E-04
-.557E+02 0.265E+03 0.467E+01 0.488E+02 -.276E+03 -.218E+01 0.134E+01 0.435E+01 0.199E+01 -.204E-03 0.976E-03 0.168E-03
0.101E+02 0.231E+03 -.887E+02 -.160E+02 -.237E+03 0.948E+02 -.671E+00 -.540E+00 -.480E+01 -.326E-04 0.946E-03 -.590E-03
0.206E+02 0.193E+03 -.274E+02 -.225E+02 -.198E+03 0.237E+02 0.265E+01 0.528E+01 -.471E+01 0.215E-03 0.131E-03 -.408E-03
-.901E+02 0.271E+03 -.658E+02 0.892E+02 -.274E+03 0.606E+02 0.152E+01 0.261E+01 0.401E+01 0.266E-03 0.500E-03 -.637E-03
0.654E+02 0.261E+03 -.104E+03 -.683E+02 -.262E+03 0.107E+03 0.369E+01 0.632E+00 -.133E+01 -.362E-04 0.424E-03 -.571E-03
0.131E+02 0.245E+03 -.943E+02 -.156E+02 -.247E+03 0.951E+02 0.113E+01 0.454E+00 -.150E+01 -.189E-03 0.209E-03 -.276E-03
-.196E+03 0.218E+03 -.556E+02 0.200E+03 -.219E+03 0.665E+02 -.113E+01 -.649E+00 -.802E+01 -.166E-03 0.287E-03 0.225E-03
-.335E+03 0.207E+03 0.101E+03 0.337E+03 -.207E+03 -.102E+03 -.259E+01 -.187E+00 0.514E+01 0.428E-03 0.398E-03 0.400E-03
-.200E+03 0.321E+03 -.215E+01 0.203E+03 -.326E+03 0.345E+01 -.116E+01 0.562E+01 0.158E+00 0.668E-03 0.705E-03 -.240E-03
-.340E+02 0.179E+03 -.260E+01 0.281E+02 -.178E+03 -.394E+01 0.999E+01 -.212E+01 -.357E+01 -.497E-03 0.285E-04 0.146E-03
0.844E+02 0.935E+02 -.122E+03 -.962E+02 -.909E+02 0.124E+03 0.148E+01 -.273E+00 0.129E+01 -.582E-04 -.397E-03 -.281E-04
0.609E+02 -.924E+02 -.153E+03 -.643E+02 0.984E+02 0.154E+03 -.175E+01 -.662E+01 -.503E+01 -.282E-03 -.750E-03 0.804E-04
0.128E+02 -.875E+02 -.994E+02 -.124E+02 0.889E+02 0.105E+03 0.370E+01 -.275E+01 -.677E+01 -.399E-03 -.564E-03 0.953E-04
-.571E+02 -.158E+03 -.166E+01 0.523E+02 0.166E+03 0.580E+01 0.325E+01 -.105E+02 -.296E+01 -.318E-04 -.333E-03 0.112E-03
-.257E+03 0.806E+02 -.105E+03 0.258E+03 -.835E+02 0.127E+03 -.707E+01 0.481E+01 -.174E+02 -.343E-03 0.434E-04 0.302E-03
0.739E+02 -.623E+02 0.521E+02 -.865E+02 0.598E+02 -.506E+02 0.188E+01 -.189E+01 0.148E+01 0.787E-04 -.282E-03 0.227E-03
0.136E+03 -.759E+02 0.535E+02 -.137E+03 0.766E+02 -.545E+02 -.171E+01 0.219E+00 -.120E+01 0.170E-04 -.326E-03 0.120E-03
0.277E+03 0.785E+02 -.599E+01 -.278E+03 -.781E+02 0.515E+01 0.147E+00 0.221E+01 -.170E+01 0.133E-05 -.384E-03 0.388E-03
0.154E+03 -.214E+01 0.183E+02 -.141E+03 0.279E+02 -.355E+02 -.169E+01 -.375E+01 0.508E+00 -.854E-04 -.449E-03 0.606E-03
0.284E+03 0.173E+03 -.982E+02 -.286E+03 -.174E+03 0.997E+02 0.160E+01 0.106E+01 -.161E+01 -.497E-04 -.111E-03 0.292E-03
0.115E+03 0.156E+03 -.102E+03 -.112E+03 -.156E+03 0.104E+03 0.126E+01 0.185E+01 -.904E+00 -.814E-05 -.422E-04 0.255E-04
0.343E+02 0.185E+02 -.574E+01 -.326E+02 -.195E+02 0.109E+02 0.426E+00 -.215E+01 0.113E+01 -.107E-03 -.240E-03 -.447E-04
0.374E+02 -.886E+02 0.973E+02 -.349E+02 0.907E+02 -.989E+02 -.871E+00 -.115E+01 0.229E+01 -.144E-03 -.334E-03 -.350E-04
-.356E+02 0.590E+02 0.463E+02 0.374E+02 -.556E+02 -.479E+02 -.305E+01 0.317E+00 -.571E+01 -.123E-03 -.258E-03 -.242E-03
0.238E+02 0.195E+03 -.834E+02 -.253E+02 -.197E+03 0.876E+02 -.351E+01 -.182E+01 -.429E+01 0.150E-03 0.740E-04 -.207E-03
-.727E+02 0.151E+03 0.103E+03 0.671E+02 -.149E+03 -.110E+03 0.522E+01 0.746E+00 0.145E+01 0.152E-03 -.337E-03 -.444E-03
-.132E+03 0.364E+03 -.218E+02 0.131E+03 -.370E+03 0.249E+02 -.329E+01 0.288E+01 -.648E+00 0.373E-03 -.764E-04 -.704E-03
-.153E+03 0.312E+03 0.191E+02 0.151E+03 -.313E+03 -.207E+02 -.733E+00 0.113E+01 -.799E+00 0.441E-03 -.342E-04 -.695E-03
-.217E+03 0.370E+02 -.318E+02 0.228E+03 -.341E+02 0.458E+02 -.182E+01 -.369E+01 -.635E+01 -.183E-04 -.875E-03 -.118E-02
-.302E+03 0.269E+02 0.234E+03 0.305E+03 -.303E+02 -.235E+03 -.316E+01 0.573E+01 0.563E+01 0.224E-03 -.873E-03 -.336E-03
-.200E+03 0.987E+01 0.156E+03 0.199E+03 -.864E+01 -.158E+03 -.110E+01 -.336E+01 -.138E+01 0.160E-03 -.602E-03 -.450E-03
-.261E+02 -.107E+03 0.519E+02 0.250E+02 0.109E+03 -.541E+02 0.101E+01 -.297E+01 0.593E+01 -.184E-04 -.663E-03 0.233E-03
-.252E+03 -.129E+03 0.150E+03 0.251E+03 0.136E+03 -.155E+03 -.589E+01 0.887E+00 0.397E+00 0.707E-05 -.934E-03 0.378E-03
-.204E+03 -.220E+02 0.115E+03 0.201E+03 0.179E+02 -.114E+03 -.391E+01 -.640E+01 0.472E+01 -.601E-03 -.139E-03 0.155E-03
-.235E+02 0.452E+02 0.258E+02 0.270E+02 -.519E+02 -.206E+02 -.516E+00 0.466E+01 -.366E+01 -.564E-03 0.114E-03 -.208E-04
0.196E+03 -.439E+02 -.344E+02 -.196E+03 0.417E+02 0.353E+02 0.650E+01 -.402E+01 0.187E+01 -.127E-04 -.772E-04 0.405E-05
0.218E+03 -.112E+03 -.189E+02 -.224E+03 0.116E+03 0.178E+02 0.715E+01 0.282E+01 -.288E+01 0.435E-04 -.365E-03 0.911E-04
-.219E+02 -.197E+02 0.181E+03 0.752E+01 0.226E+02 -.181E+03 0.291E+01 -.251E+01 0.132E+01 -.426E-03 0.231E-03 0.174E-03
-.127E+03 -.209E+02 0.237E+03 0.126E+03 0.236E+02 -.239E+03 -.113E+01 0.552E-01 -.858E+00 -.369E-03 0.824E-04 0.545E-03
0.611E+02 0.805E+02 0.208E+03 -.620E+02 -.777E+02 -.211E+03 0.170E+01 0.261E+01 -.183E+00 -.806E-04 0.331E-03 0.541E-03
0.575E+02 0.316E+02 0.883E+02 -.585E+02 -.311E+02 -.890E+02 0.542E+00 -.485E+01 0.231E+01 0.629E-04 0.535E-03 0.678E-04
0.739E+02 0.144E+03 0.183E+03 -.775E+02 -.145E+03 -.183E+03 0.298E+01 0.630E+00 -.335E+00 0.144E-03 0.507E-03 0.716E-03
0.670E+01 0.183E+03 0.159E+03 -.359E+01 -.187E+03 -.157E+03 0.272E+01 -.563E+00 0.665E+00 -.781E-04 0.465E-03 0.101E-02
-.175E+03 0.144E+03 0.143E+03 0.176E+03 -.147E+03 -.141E+03 -.122E+01 -.125E+01 0.744E-01 -.503E-03 0.154E-03 0.117E-02
-.246E+03 0.302E+02 0.179E+03 0.248E+03 -.302E+02 -.179E+03 -.268E+01 -.160E+01 0.115E+01 -.596E-03 0.173E-03 0.743E-03
-.134E+03 0.222E+03 0.142E+03 0.137E+03 -.222E+03 -.142E+03 -.686E+00 0.448E+01 -.317E+01 -.655E-03 0.340E-03 0.127E-02
0.368E+02 0.179E+03 0.161E+03 -.407E+02 -.180E+03 -.162E+03 -.319E+01 0.395E+01 -.312E+01 -.242E-03 0.535E-03 0.997E-03
0.396E+02 0.265E+03 0.204E+03 -.438E+02 -.260E+03 -.208E+03 0.245E+01 -.244E+01 0.213E+01 -.456E-03 0.497E-03 0.807E-03
0.194E+03 0.336E+03 0.176E+03 -.197E+03 -.338E+03 -.176E+03 0.254E+01 0.107E+01 -.658E+00 -.367E-03 0.447E-03 0.535E-03
0.222E+03 0.304E+03 0.200E+03 -.225E+03 -.306E+03 -.202E+03 0.242E+01 0.823E+00 0.726E+00 -.230E-03 0.201E-03 0.251E-03
0.510E+02 0.178E+03 0.154E+03 -.490E+02 -.187E+03 -.148E+03 -.198E+01 0.544E+01 -.572E+01 -.219E-03 0.115E-03 0.123E-03
-.138E+03 0.484E+02 0.206E+03 0.141E+03 -.484E+02 -.210E+03 -.221E+01 -.237E+01 0.153E+01 -.266E-03 0.271E-03 0.236E-03
-.777E+02 0.189E+03 0.176E+03 0.802E+02 -.189E+03 -.175E+03 -.144E+01 -.148E+01 -.115E+01 -.364E-03 0.466E-03 0.498E-03
0.611E+02 0.101E+02 0.189E+03 -.618E+02 -.125E+02 -.204E+03 0.605E+00 0.126E+01 0.869E+01 -.202E-03 -.153E-03 -.238E-03
0.799E+02 -.108E+03 0.116E+03 -.822E+02 0.110E+03 -.116E+03 0.272E+01 -.278E+01 0.738E+00 -.277E-03 -.328E-03 -.263E-03
0.121E+03 -.109E+03 0.118E+03 -.122E+03 0.109E+03 -.119E+03 0.468E+00 -.167E+00 0.827E+00 -.412E-03 -.383E-03 -.246E-03
0.756E+02 0.120E+02 0.659E+02 -.756E+02 -.120E+02 -.662E+02 -.312E+00 0.496E+00 0.997E+00 -.278E-03 -.303E-03 -.302E-03
0.325E+02 0.168E+03 0.143E+02 -.315E+02 -.169E+03 -.155E+02 -.624E+00 0.820E+00 -.353E+00 -.266E-03 -.450E-04 -.447E-03
0.962E+01 0.182E+03 0.270E+02 -.768E+01 -.184E+03 -.264E+02 -.127E+01 0.102E+01 -.123E+01 -.286E-03 0.965E-04 -.347E-03
0.143E+03 0.229E+03 -.320E+03 -.149E+03 -.235E+03 0.330E+03 0.879E+00 0.650E+01 -.764E+01 0.481E-03 0.942E-03 -.827E-03
0.162E+03 -.218E+03 -.289E+03 -.149E+03 0.217E+03 0.309E+03 -.159E+02 -.332E+01 -.197E+02 -.259E-03 -.122E-02 0.296E-03
-.225E+03 -.205E+03 0.675E+02 0.238E+03 0.204E+03 -.702E+02 -.732E+01 0.166E+01 -.277E+01 -.462E-03 -.180E-03 -.147E-03
-.549E+02 -.180E+03 -.102E+03 0.610E+02 0.177E+03 0.980E+02 -.483E+01 0.270E+01 0.431E+01 -.516E-03 0.672E-05 -.467E-03
0.484E+02 -.131E+03 -.639E+02 -.514E+02 0.136E+03 0.659E+02 0.357E+00 -.306E+01 -.258E+01 0.505E-03 0.592E-03 -.381E-03
0.142E+03 -.126E+03 -.120E+03 -.146E+03 0.128E+03 0.121E+03 0.461E+01 0.195E+01 0.468E+01 0.152E-03 -.757E-03 -.295E-03
-.130E+03 -.165E+03 -.423E+02 0.111E+03 0.165E+03 0.540E+02 0.716E+01 -.600E+01 -.232E+01 -.432E-05 -.217E-03 0.154E-03
-.220E+02 0.202E+03 -.259E+01 0.256E+02 -.191E+03 -.949E+01 0.309E+01 -.773E+01 0.468E+01 0.327E-03 0.685E-03 -.930E-03
0.668E+02 0.839E+02 -.100E+02 -.650E+02 -.102E+03 0.828E+01 -.171E+00 0.169E+02 0.919E+01 -.318E-03 -.410E-03 0.360E-03
-.737E+02 0.248E+03 0.589E+02 0.815E+02 -.251E+03 -.551E+02 -.368E+01 0.358E+01 0.123E+01 0.113E-03 -.268E-03 -.304E-03
0.548E+01 0.309E+02 0.129E+03 -.101E+02 -.218E+02 -.135E+03 0.457E+00 -.129E+01 -.126E+00 -.409E-03 0.576E-03 -.107E-03
-.949E+01 0.275E+03 0.237E+03 0.907E+01 -.277E+03 -.234E+03 0.309E+00 -.245E+00 -.166E+01 -.725E-03 0.678E-03 0.132E-02
-.303E+03 -.430E+03 0.114E+03 0.346E+03 0.440E+03 -.132E+03 -.403E+02 -.764E+01 0.137E+02 -.116E-03 -.113E-02 0.564E-03
-.115E+03 0.163E+03 -.384E+03 0.147E+03 -.176E+03 0.392E+03 -.370E+02 0.144E+02 -.893E+01 -.259E-03 0.839E-03 -.120E-02
0.303E+03 0.857E+02 -.210E+03 -.336E+03 -.780E+02 0.229E+03 0.381E+02 -.906E+01 -.219E+02 -.531E-03 0.109E-02 -.486E-03
0.869E+02 0.326E+03 0.272E+01 -.698E+02 -.346E+03 -.247E+02 -.205E+02 0.217E+02 0.240E+02 -.529E-03 0.122E-03 0.699E-03
0.381E+03 -.137E+03 -.862E+02 -.400E+03 0.151E+03 0.831E+02 0.244E+02 -.181E+02 0.410E+01 -.239E-03 -.151E-02 0.715E-03
0.139E+03 0.314E+01 -.839E+02 -.140E+03 0.284E+02 0.816E+02 0.408E+00 -.249E+02 0.223E+01 0.814E-03 0.972E-03 0.706E-03
-.280E+03 -.119E+03 0.248E+03 0.322E+03 0.122E+03 -.276E+03 -.441E+02 -.304E+01 0.284E+02 0.370E-04 0.224E-05 0.806E-03
-.327E+02 -.369E+03 -.179E+03 0.185E+02 0.368E+03 0.226E+03 0.132E+02 0.183E+01 -.446E+02 0.412E-03 -.357E-03 -.419E-03
-.375E+03 -.386E+03 0.243E+03 0.408E+03 0.439E+03 -.313E+03 -.259E+02 -.385E+02 0.509E+02 -.810E-03 0.532E-03 0.327E-03
0.310E+03 -.162E+03 -.362E+03 -.345E+03 0.149E+03 0.391E+03 0.372E+02 0.144E+02 -.305E+02 0.809E-04 -.840E-03 -.118E-02
0.302E+03 0.511E+02 -.850E+02 -.314E+03 -.678E+02 0.900E+02 0.164E+02 0.219E+02 -.575E+01 0.260E-03 -.586E-03 -.180E-03
-.708E+02 0.258E+02 -.192E+03 0.107E+03 -.582E+02 0.202E+03 -.364E+02 0.331E+02 -.103E+02 0.607E-03 -.887E-03 -.454E-03
0.167E+03 -.339E+03 -.124E+02 -.184E+03 0.378E+03 0.262E+02 0.196E+02 -.434E+02 -.151E+02 0.385E-03 0.832E-03 0.502E-04
-.521E+02 0.354E+02 -.105E+03 0.650E+02 -.522E+02 0.981E+02 -.173E+02 0.220E+02 0.954E+01 0.343E-03 -.770E-03 -.266E-03
0.343E+03 -.431E+03 -.116E+03 -.377E+03 0.455E+03 0.109E+03 0.385E+02 -.264E+02 0.869E+01 0.593E-03 -.173E-02 -.930E-04
-.488E+03 0.320E+03 0.173E+03 0.537E+03 -.330E+03 -.214E+03 -.455E+02 0.739E+01 0.411E+02 -.106E-02 0.374E-03 0.534E-03
-.154E+03 0.277E+03 0.135E+03 0.127E+03 -.315E+03 -.167E+03 0.236E+02 0.367E+02 0.293E+02 -.355E-03 0.490E-03 0.873E-03
-.314E+03 -.226E+03 -.976E+02 0.340E+03 0.250E+03 0.108E+03 -.284E+02 -.261E+02 -.135E+02 0.261E-03 -.569E-03 -.108E-03
0.126E+03 0.554E+03 -.523E+02 -.158E+03 -.589E+03 0.464E+02 0.335E+02 0.363E+02 0.702E+01 -.817E-03 0.166E-02 -.129E-02
-.132E+03 -.873E+02 -.142E+03 0.168E+03 0.137E+03 0.139E+03 -.309E+02 -.442E+02 -.224E+01 0.347E-03 -.343E-03 -.385E-03
-.297E+03 0.175E+03 0.303E+03 0.280E+03 -.180E+03 -.357E+03 0.123E+02 0.563E+01 0.468E+02 0.543E-03 -.933E-03 -.217E-03
-.342E+03 -.416E+03 0.205E+03 0.396E+03 0.457E+03 -.224E+03 -.454E+02 -.335E+02 0.176E+02 -.105E-03 -.574E-03 0.253E-03
0.582E+03 0.438E+03 -.108E+03 -.634E+03 -.512E+03 0.151E+03 0.398E+02 0.516E+02 -.266E+02 0.990E-04 -.935E-05 0.920E-03
-.163E+03 -.136E+03 0.339E+03 0.175E+03 0.169E+03 -.371E+03 -.127E+02 -.341E+02 0.336E+02 -.239E-03 -.644E-03 -.328E-03
0.160E+03 0.496E+03 -.211E+03 -.196E+03 -.526E+03 0.224E+03 0.368E+02 0.318E+02 -.138E+02 0.882E-03 0.759E-03 -.436E-03
0.451E+02 -.937E+02 0.224E+03 -.532E+02 0.133E+03 -.207E+03 0.599E+01 -.352E+02 -.119E+02 -.261E-03 -.143E-03 0.821E-05
-.479E+03 -.259E+02 0.316E+03 0.555E+03 0.228E+02 -.327E+03 -.632E+02 0.187E+01 0.937E+01 -.156E-02 0.470E-03 0.171E-03
0.397E+03 0.198E+03 -.744E+02 -.439E+03 -.225E+03 0.930E+02 0.422E+02 0.277E+02 -.188E+02 0.504E-03 0.679E-03 -.105E-03
-.544E+03 0.257E+03 0.260E+03 0.585E+03 -.234E+03 -.273E+03 -.419E+02 -.245E+02 0.131E+02 -.961E-03 0.103E-02 0.163E-02
0.399E+03 0.252E+03 0.268E+03 -.447E+03 -.255E+03 -.271E+03 0.514E+02 0.250E+01 0.325E+01 -.156E-03 0.957E-03 0.996E-03
0.785E+02 -.910E+01 -.167E+02 -.823E+02 0.107E+02 0.179E+02 0.475E+01 -.191E+01 -.147E+01 -.525E-04 0.361E-04 0.117E-05
-.323E+02 0.234E+02 -.105E+02 0.367E+02 -.252E+02 0.872E+01 -.478E+01 0.221E+01 0.233E+01 -.394E-04 0.234E-04 0.221E-04
0.106E+03 -.700E+01 -.291E+02 -.110E+03 0.584E+01 0.293E+02 0.484E+01 0.231E+01 0.557E+00 -.349E-04 -.143E-03 0.128E-04
0.641E+02 -.356E+02 0.420E+01 -.680E+02 0.365E+02 -.703E+01 0.395E+01 -.138E+01 0.403E+01 -.385E-04 -.123E-03 0.266E-04
-.735E+02 -.731E+02 0.721E+01 0.789E+02 0.739E+02 -.814E+01 -.562E+01 -.325E+00 0.101E+01 -.320E-04 -.125E-03 0.319E-04
-.185E+02 -.555E+02 -.538E+02 0.207E+02 0.554E+02 0.564E+02 -.310E+01 0.243E+01 -.259E+01 -.402E-04 -.895E-04 0.121E-04
-.688E+02 -.375E+02 0.385E+02 0.748E+02 0.366E+02 -.409E+02 -.554E+01 0.860E+00 0.221E+01 -.535E-05 -.176E-03 -.799E-04
-.437E+02 -.312E+02 0.670E+02 0.452E+02 0.317E+02 -.724E+02 -.109E+01 -.586E+00 0.565E+01 -.253E-04 -.709E-04 -.715E-04
0.179E+02 -.500E+02 -.260E+02 -.251E+02 0.509E+02 0.283E+02 0.629E+01 -.535E+00 -.217E+01 -.603E-04 -.638E-04 -.193E-04
0.127E+02 -.437E+02 -.365E+02 -.143E+02 0.441E+02 0.411E+02 0.142E+01 0.316E+00 -.551E+01 -.437E-04 -.122E-03 0.482E-04
0.372E+02 -.664E+02 -.345E+02 -.404E+02 0.662E+02 0.383E+02 0.357E+01 0.134E+01 -.443E+01 0.797E-04 -.180E-03 -.941E-04
-.523E+02 -.313E+02 0.570E+02 0.554E+02 0.327E+02 -.613E+02 -.325E+01 -.142E+01 0.447E+01 -.145E-04 0.127E-03 0.165E-03
0.446E+02 0.244E+02 -.840E+02 -.448E+02 -.289E+02 0.891E+02 -.398E-01 0.422E+01 -.467E+01 -.342E-04 0.704E-04 -.216E-03
0.644E+02 0.476E+02 -.711E+02 -.686E+02 -.491E+02 0.735E+02 0.454E+01 0.109E+01 -.304E+01 0.996E-04 0.264E-03 -.755E-04
-.190E+02 -.242E+02 0.282E+02 0.187E+02 0.284E+02 -.357E+02 0.699E+00 -.263E+01 0.621E+01 -.103E-03 0.440E-04 0.898E-04
-.801E+02 -.415E+02 0.236E+02 0.838E+02 0.428E+02 -.255E+02 -.416E+01 -.301E+00 0.323E+01 -.177E-03 0.121E-04 0.334E-04
0.726E+02 -.267E+02 0.552E+00 -.735E+02 0.330E+02 0.474E+00 0.876E+00 -.595E+01 -.103E+01 0.671E-04 0.253E-03 0.864E-04
0.714E+02 -.439E+02 0.115E+02 -.756E+02 0.465E+02 -.129E+02 0.473E+01 -.278E+01 0.151E+01 0.695E-04 0.237E-03 0.308E-04
-.270E+01 0.534E+02 -.872E+01 0.363E+01 -.593E+02 0.725E+01 -.939E+00 0.577E+01 0.150E+01 0.128E-03 -.349E-05 -.412E-04
0.110E+02 0.643E+02 -.265E+02 -.767E+01 -.674E+02 0.284E+02 -.441E+01 0.288E+01 -.183E+01 0.191E-03 0.151E-03 0.454E-04
0.468E+02 -.800E+02 0.635E-01 -.513E+02 0.856E+02 0.353E+00 0.430E+01 -.462E+01 -.311E+00 0.121E-03 -.129E-03 0.902E-04
-.971E+01 0.301E+02 -.308E+02 0.121E+02 -.335E+02 0.305E+02 -.354E+01 0.393E+01 0.906E+00 0.128E-04 -.156E-03 -.173E-04
0.781E+02 -.681E+02 -.593E+02 -.826E+02 0.727E+02 0.647E+02 0.354E+01 -.374E+01 -.404E+01 0.555E-04 -.176E-03 -.771E-04
0.105E+03 -.285E+02 -.190E+02 -.117E+03 0.272E+02 0.188E+02 0.738E+01 0.155E+01 0.861E+00 0.420E-04 -.793E-04 -.376E-04
-.631E+02 -.218E+02 0.469E+02 0.632E+02 0.216E+02 -.465E+02 -.182E+01 0.682E+00 0.285E+01 0.467E-04 -.315E-03 0.105E-04
-.761E+02 -.246E+02 0.339E+02 0.856E+02 0.242E+02 -.353E+02 -.697E+01 0.661E+00 0.118E+01 0.222E-04 -.142E-03 0.123E-04
0.772E+02 -.106E+02 -.556E+02 -.904E+02 0.615E+01 0.637E+02 0.690E+01 0.281E+01 -.480E+01 0.630E-06 -.121E-03 -.898E-05
0.231E+02 -.469E+02 0.361E+00 -.280E+02 0.464E+02 -.333E+01 0.463E+01 0.111E+01 0.261E+01 0.199E-05 -.110E-03 0.215E-04
-.108E+03 -.314E+02 0.307E+02 0.124E+03 0.378E+02 -.369E+02 -.799E+01 -.344E+01 0.325E+01 0.198E-04 -.163E-03 0.260E-04
-.107E+03 -.792E+01 0.420E+02 0.116E+03 0.916E+01 -.387E+02 -.689E+01 -.135E+01 -.248E+01 0.107E-03 -.261E-03 0.118E-03
-.365E+02 -.254E+02 -.364E+02 0.401E+02 0.282E+02 0.355E+02 -.403E+01 -.352E+01 0.539E+00 0.200E-04 -.534E-04 0.103E-04
0.145E+01 0.972E+02 0.307E+02 -.446E+01 -.101E+03 -.307E+02 0.423E+01 0.371E+01 -.410E+00 -.633E-04 0.325E-03 0.724E-04
0.490E+02 0.630E+02 -.350E+02 -.551E+02 -.646E+02 0.398E+02 0.479E+01 0.926E+00 -.451E+01 -.768E-04 0.103E-03 -.185E-03
0.330E+02 0.662E+02 -.264E+02 -.370E+02 -.694E+02 0.252E+02 0.459E+01 0.286E+01 0.171E+01 -.750E-04 0.283E-04 -.531E-04
-.110E+03 0.249E+02 0.580E+02 0.116E+03 -.223E+02 -.621E+02 -.487E+01 -.276E+01 0.311E+01 0.125E-03 0.586E-04 0.171E-03
-.104E+03 0.929E+02 0.127E+02 0.108E+03 -.964E+02 -.114E+02 -.425E+01 -.123E+01 -.690E+00 0.719E-04 0.161E-03 -.148E-03
0.307E+02 0.204E+02 -.796E+02 -.325E+02 -.211E+02 0.866E+02 0.257E+00 0.532E+00 -.567E+01 -.365E-04 -.727E-04 -.593E-04
0.343E+02 -.515E+02 -.771E+02 -.373E+02 0.548E+02 0.801E+02 0.426E+01 -.223E+01 -.207E+01 -.156E-03 -.164E-03 0.103E-04
-.313E+02 -.787E+02 0.388E+02 0.321E+02 0.831E+02 -.436E+02 -.728E+00 -.421E+01 0.448E+01 -.181E-04 -.615E-04 0.178E-04
-.134E+03 0.398E+02 0.249E+01 0.146E+03 -.407E+02 -.248E+01 -.728E+01 0.744E-01 0.604E+00 -.135E-03 0.857E-04 0.744E-04
0.864E+02 0.651E+02 -.448E+02 -.896E+02 -.682E+02 0.478E+02 0.331E+01 0.304E+01 -.345E+01 0.817E-04 0.406E-04 0.787E-04
-.266E+02 -.539E+02 0.487E+02 0.286E+02 0.565E+02 -.507E+02 -.294E+01 -.396E+01 0.202E+01 -.475E-04 -.153E-03 -.307E-05
-.210E+01 0.109E+03 -.398E+02 0.242E+01 -.111E+03 0.419E+02 0.172E+01 0.244E+01 -.358E+01 0.169E-03 0.134E-03 -.206E-03
-.301E+02 0.117E+03 -.170E+02 0.299E+02 -.119E+03 0.178E+02 0.313E+01 0.330E+01 0.369E+00 0.141E-03 0.151E-03 -.215E-03
-.668E+02 -.461E+02 0.650E+02 0.682E+02 0.486E+02 -.666E+02 0.964E+00 -.390E+01 0.197E+01 0.526E-04 -.285E-03 0.109E-04
-.618E+02 -.423E+02 0.566E+02 0.678E+02 0.494E+02 -.566E+02 -.407E+01 -.566E+01 0.586E+00 0.104E-04 -.183E-03 -.473E-04
-.110E+03 -.125E+02 0.516E+02 0.121E+03 0.983E+01 -.527E+02 -.731E+01 0.192E+01 0.799E+00 0.559E-04 -.294E-03 0.792E-04
-.103E+03 -.184E+02 0.429E+02 0.121E+03 0.275E+02 -.487E+02 -.899E+01 -.352E+01 0.206E+01 -.673E-04 -.104E-06 0.343E-04
0.103E+03 -.571E+01 -.295E+02 -.118E+03 0.718E+01 0.308E+02 0.850E+01 0.178E+00 -.148E+01 0.143E-04 -.181E-04 -.588E-05
0.101E+03 -.153E+02 -.277E+02 -.107E+03 0.108E+02 0.317E+02 0.426E+01 0.436E+01 -.332E+01 0.215E-04 -.101E-03 0.454E-05
0.497E+02 0.445E+02 0.371E+02 -.549E+02 -.461E+02 -.368E+02 0.554E+01 0.149E+01 -.116E+01 0.111E-03 0.137E-03 0.119E-03
-.960E+02 -.164E+02 0.331E+02 0.100E+03 0.178E+02 -.335E+02 -.512E+01 -.180E+01 0.573E-01 -.167E-03 -.991E-05 0.179E-03
0.836E+02 0.945E+02 0.352E+02 -.882E+02 -.995E+02 -.329E+02 0.369E+01 0.468E+01 -.221E+01 -.821E-04 0.114E-03 0.152E-03
0.900E+02 0.776E+02 0.474E+02 -.957E+02 -.778E+02 -.489E+02 0.583E+01 -.419E+00 0.934E+00 -.540E-04 0.163E-04 0.259E-04
-.519E+02 -.494E+02 0.568E+02 0.551E+02 0.526E+02 -.586E+02 -.344E+01 -.423E+01 0.178E+01 -.300E-04 0.304E-04 0.475E-04
-.653E+02 0.486E+02 0.448E+02 0.737E+02 -.492E+02 -.431E+02 -.709E+01 0.620E+00 -.176E+01 -.552E-04 0.157E-03 0.143E-03
0.124E+02 -.472E+02 0.378E+02 -.161E+02 0.518E+02 -.365E+02 0.375E+01 -.448E+01 -.117E+01 -.644E-04 -.115E-03 -.564E-04
0.423E+02 -.517E+02 0.444E+02 -.448E+02 0.545E+02 -.483E+02 0.257E+01 -.290E+01 0.411E+01 -.113E-03 -.164E-03 -.308E-04
-.526E+01 0.781E+02 -.342E+01 0.842E+01 -.829E+02 0.236E+01 -.332E+01 0.467E+01 0.112E+01 -.997E-04 0.482E-04 -.181E-03
-.127E+02 0.793E+02 -.742E+01 0.155E+02 -.824E+02 0.111E+02 -.290E+01 0.295E+01 -.412E+01 -.107E-03 0.130E-03 -.842E-04
0.157E+02 0.673E+02 -.964E+02 -.158E+02 -.735E+02 0.104E+03 0.211E+00 0.544E+01 -.627E+01 -.102E-04 0.172E-03 -.152E-03
0.143E+02 0.341E+01 0.212E+02 -.136E+02 -.521E+01 -.272E+02 -.619E+00 0.168E+01 0.559E+01 -.740E-04 -.955E-04 -.690E-04
-----------------------------------------------------------------------------------------------
0.506E+02 0.428E+02 -.569E+02 -.203E-12 -.321E-11 -.750E-12 -.507E+02 -.428E+02 0.569E+02 -.865E-02 -.768E-02 0.336E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.28685 3.42730 3.81460 16.300701 -4.446007 -1.910213
2.17146 4.42190 2.85131 -1.474545 2.393206 -0.892776
0.89027 4.91833 3.25061 1.515418 3.550569 -5.153126
0.51860 4.16960 4.33723 -10.797634 2.043610 5.902550
0.38262 6.03968 2.46776 -3.236598 -0.377237 2.700040
1.01988 6.66599 1.40525 2.791406 -8.511515 5.025525
2.26972 6.07216 1.04610 0.945314 -1.775755 1.120898
2.90845 5.05005 1.81433 -0.606221 -0.210174 -0.676920
2.85637 6.64685 -0.11801 7.173726 -3.412108 -1.336390
0.94355 7.71575 0.72184 -7.132650 16.598312 -6.428252
2.14306 9.31932 13.88452 1.010319 5.574497 -2.501596
1.26990 9.92437 12.88895 0.074023 -1.224385 0.926336
1.73592 10.66303 11.69546 0.665670 0.340183 1.360713
3.02679 11.36991 11.50139 -1.774845 -4.966166 6.769418
4.04327 10.82566 12.51594 -1.742880 1.567160 -1.228849
3.63758 10.03723 13.59020 -0.922205 -3.264113 1.451434
2.49269 12.34083 9.41607 -1.161913 0.394650 -1.364846
2.76996 12.45423 8.02687 -0.992460 0.527142 -0.112289
1.72057 12.80460 7.09162 0.307252 0.164244 -0.520684
0.34517 13.01211 7.42549 2.686557 -0.463903 1.869705
0.17630 12.82417 8.81718 0.695888 0.460792 -0.568816
1.17806 12.54445 9.75026 -1.379755 0.932883 -0.007053
13.94973 13.78720 5.16752 7.345531 -0.204059 -2.453705
12.64409 14.05058 4.77475 -5.330571 1.361670 -2.479555
11.79255 13.76012 5.88292 -1.861997 1.879723 -6.046225
12.78490 13.42496 6.72004 -7.312287 -1.724015 10.280111
10.36123 13.91775 5.78351 0.288024 -0.552814 1.164520
9.69923 14.32401 4.61497 5.773951 0.128961 0.059148
10.50945 0.01981 3.48631 4.340888 -3.570342 5.726227
11.98133 14.55791 3.59944 -0.671425 0.372842 -0.999746
9.71263 0.63067 2.55373 -8.164966 -11.093731 15.688768
8.37663 14.51158 4.33216 -6.152348 -0.565530 1.372231
7.10643 0.99377 2.59662 -4.731409 1.323711 0.602285
5.75855 0.66183 3.14646 2.748080 0.034835 -0.287205
4.60051 1.17554 2.64537 -1.177090 -0.157691 1.719302
4.48972 2.20010 1.71142 7.524169 -1.681889 0.510459
5.80224 2.66632 1.14870 -2.385717 -2.539791 4.129597
6.94346 1.96774 1.57703 2.418522 1.044139 -0.804469
2.29836 2.24752 0.72389 -4.545462 -1.192679 -1.538838
1.15415 2.99545 0.27802 0.064189 -1.650173 -0.496573
0.16247 2.30448 14.21255 -0.409919 0.122971 -0.237234
0.26749 0.93411 13.76532 1.699533 1.140632 1.692935
1.42552 0.28893 14.32644 -1.370154 -0.787570 -0.447230
2.29465 0.91903 0.49915 -0.860463 -3.361482 -0.999625
14.17082 13.78391 12.30665 3.618678 -3.477052 0.792566
13.10641 13.53725 11.40640 -3.003201 -3.199427 -2.973720
12.22232 14.62601 11.43167 -3.039069 -2.982651 -3.723562
12.73799 0.79156 12.33815 0.192508 7.990857 4.944408
11.01231 14.63751 10.61816 -0.004823 -1.706097 -0.381427
10.63490 13.49404 9.73178 5.133720 1.788544 5.467420
11.57429 12.39549 9.74289 -0.921919 1.262712 1.002752
12.76408 12.35229 10.57408 -0.129417 0.728946 0.215579
11.06439 11.78540 8.54098 8.964560 -10.702540 -3.105271
9.75820 13.29005 8.72694 -10.132005 4.259265 -3.636130
9.32848 11.65367 6.79927 -0.376994 -1.913795 -5.412614
7.92778 11.48855 6.62825 -1.343097 0.399415 1.774493
7.16208 10.69555 5.81284 5.342746 -1.496611 -1.905923
7.86394 9.88914 4.80325 -1.391048 0.088528 3.254949
9.20610 10.40101 4.77875 2.255778 -1.204326 -2.142640
10.01872 11.40358 5.59086 -5.425652 -2.164392 0.458265
7.51723 8.92339 2.47225 -2.432031 -1.064859 -3.990268
6.19556 8.64997 1.65311 14.591081 5.001063 -2.545676
6.65777 8.82011 0.32973 -3.649117 0.759488 -1.979284
7.74246 9.05566 14.07661 0.502030 1.166090 -0.011019
8.81811 9.39383 0.10444 -6.227421 -3.691404 7.127814
8.70040 9.15756 1.58728 -2.528447 -0.654654 -4.268653
7.33736 7.64952 11.93669 1.757950 1.648950 -4.694289
7.55692 7.71333 10.14168 1.949054 4.552404 14.343843
8.54585 8.79647 10.43766 -3.966325 -5.074290 -3.884202
8.72795 9.30215 11.67539 12.851359 9.865013 -1.556503
9.00900 8.93030 9.24306 4.765606 3.220105 -5.983117
8.55029 8.23229 8.04290 -4.938050 -4.681448 13.686990
7.53634 7.24701 8.12536 4.051178 3.158546 -4.064050
7.13620 6.93723 9.24176 -5.561234 -6.718838 4.491288
7.19538 6.69571 6.92262 -6.621687 -6.540078 1.250482
8.72697 8.28682 6.83749 0.765038 -0.265701 -8.399602
8.03321 6.71691 4.62786 0.580902 -0.755670 -1.177463
6.95275 6.08161 4.04675 0.786960 -0.045156 1.210265
6.92063 5.76733 2.73433 -1.377782 -1.811072 -0.757731
7.90743 6.06788 1.80861 2.736972 -0.981077 2.879176
9.09420 6.55198 2.14655 -0.389380 -0.178513 4.201418
9.12695 6.78311 3.58477 1.729852 0.392950 1.452753
6.51649 6.22177 0.49980 4.064327 -1.265919 -10.107076
5.43386 6.63548 0.70563 -10.340627 2.351911 2.884594
4.45077 7.54990 0.27702 -5.122561 -0.551116 -3.074767
4.11717 7.99770 13.21084 4.042253 -1.406081 -1.287159
5.64587 8.03981 12.77569 -1.547902 -2.405472 1.175843
6.87492 7.01003 13.36341 -5.343003 1.911339 4.640340
3.45655 8.75556 10.96756 -10.736507 -4.355124 2.958523
1.99290 8.94021 10.61931 -2.595564 0.882309 -2.188704
1.14112 8.01297 11.31267 -1.048406 2.660073 -2.542607
1.83256 7.30352 12.35640 11.348435 22.062322 -16.736863
14.50325 7.81219 10.93789 -0.252618 -0.482064 -0.152713
14.04372 8.27262 9.68498 3.919196 2.174324 1.405463
0.15989 9.25639 8.91752 2.134502 -3.090554 6.253914
1.42502 9.54665 9.37379 1.689846 1.003314 0.723401
14.22997 9.51511 7.78656 -1.274093 3.669718 -7.334493
12.98291 7.99899 8.88683 -5.037224 -3.954062 -0.120806
12.29244 8.58479 6.65269 -0.311574 2.733277 -5.916763
11.46416 7.55359 6.47149 -3.838683 -3.687218 2.445095
10.49598 7.59644 5.54915 -2.600482 -0.592015 -2.370096
10.22492 8.77012 4.47222 8.830979 -0.762478 7.641264
11.58046 9.36715 4.25439 -0.123979 2.372565 4.368265
12.34607 9.53490 5.49345 -2.072057 -2.131191 -2.571019
8.36919 10.72242 3.09927 -0.040790 -0.760526 3.706210
9.49652 11.24853 2.62726 -7.779464 7.999821 -4.111772
8.92083 12.60336 1.73352 -6.255927 -10.500447 5.958345
7.53028 12.68099 1.70189 2.919873 -2.042368 1.554692
6.56193 11.96225 2.34811 5.889240 -6.217799 2.816347
6.95738 10.73443 3.09551 1.306764 6.684450 -3.964284
7.95144 14.52089 0.13052 -11.438799 0.344410 1.249418
7.07354 0.77140 14.19073 -2.449644 2.758554 -2.861744
5.73505 0.31074 14.38526 0.826168 5.474544 -4.042431
5.72064 14.02586 0.64814 -0.448659 -4.307627 1.577925
4.71954 1.20172 13.79098 -0.651652 -0.812211 0.007316
4.87929 2.43248 13.06602 5.840874 -5.312830 2.935948
6.26504 2.90689 12.91566 -0.482966 -5.033746 2.121138
7.34035 2.10653 13.42653 0.016737 -1.620756 0.598075
6.19393 4.07285 12.20565 2.631537 4.499250 -3.008615
4.05682 3.30074 12.49907 -7.072714 3.661935 -3.262036
4.26236 5.39716 11.08680 -1.732789 2.623851 -2.494473
2.90732 5.54417 10.65546 -0.115662 -1.773635 0.030012
2.43363 6.54629 9.80754 0.083753 -1.008780 -0.780851
3.28004 7.54691 9.28836 0.072299 -3.439299 -0.283613
4.57381 7.54559 9.69946 1.199772 -2.309881 -1.506234
4.90903 6.53403 10.54509 1.080244 -1.961304 -0.214206
2.96794 8.18131 7.09561 -0.012044 -1.135034 -5.924614
2.29644 8.93037 6.09290 0.405238 -0.272906 0.414032
2.47827 8.54272 4.75984 0.090314 0.059157 -0.211773
3.28648 7.44905 4.42061 -0.363113 0.486357 0.709270
3.89924 6.74698 5.45729 0.318859 -0.755964 -1.575737
3.75614 7.11996 6.75582 0.664744 -1.275822 -0.621179
1.41456 3.21411 4.65578 -5.564289 0.294989 2.387936
2.06967 8.57378 0.28726 -2.314726 -3.748825 0.158474
14.00415 13.35342 6.56166 6.292736 0.419084 -5.456207
8.25012 0.43412 3.06596 1.260666 -0.073533 0.777908
14.07283 0.27249 12.90041 -2.616767 2.375090 -0.542132
9.98965 12.05637 7.85964 0.127669 4.168762 6.414899
7.97121 9.06229 12.54147 -11.817910 -6.519249 9.378163
7.82689 7.25377 6.02244 6.677871 3.874036 -7.402068
3.32888 7.76821 11.93993 1.651872 -0.703480 7.444015
13.12893 8.61266 7.59794 4.167886 0.668993 4.999756
7.12336 13.61348 0.97270 -4.184395 7.761354 -6.419721
4.84601 4.42439 11.84913 -0.113171 -2.901235 1.472480
3.33818 11.90797 10.41791 3.088064 2.626744 -3.965643
3.56380 2.84320 4.09065 -4.822222 2.347343 -1.053496
14.04560 4.41108 5.04234 5.089241 -1.373086 -2.720314
3.60513 5.89168 13.66271 -3.444437 1.259655 2.025128
14.31948 8.61628 0.53467 5.053786 -4.479321 0.980116
3.41028 2.56328 1.23325 -0.559087 6.640877 -0.034461
0.31054 13.87045 4.49949 -1.400860 0.175522 0.447869
12.40423 13.28961 7.90301 -0.984399 0.711055 2.338807
10.05607 1.22222 1.76863 6.795773 14.624330 -19.388847
7.39046 14.14771 5.08901 2.429663 0.914011 -1.818847
6.99527 8.56504 4.19596 4.035590 5.208831 -0.774487
0.40307 12.95280 12.52649 -0.756364 0.730660 0.050356
12.24733 1.93227 12.74713 1.665326 -3.945962 -1.417908
11.95703 10.55955 7.98389 -4.308512 5.222106 2.676628
8.66502 14.02364 8.44662 4.349154 -2.693888 1.132924
7.71907 5.99090 0.50446 3.592854 -3.231820 -0.405187
6.16757 6.55244 12.37245 -3.842074 -1.028507 -2.226387
9.72371 10.21379 12.11196 -2.359592 -2.603582 -2.680016
6.33605 5.75582 6.73152 1.273758 0.775996 1.082961
9.38538 9.26323 6.72315 4.324443 5.030860 -4.860883
9.75104 8.33494 3.47336 -4.889572 0.372853 -7.627158
4.34788 9.39468 10.68605 8.432526 7.297622 -1.389290
1.31980 6.55002 12.81371 -12.642216 -22.557513 15.923615
14.56884 10.36803 6.89447 -0.677005 -1.772466 1.552442
12.02359 7.20957 9.18562 1.281878 1.469156 -0.562056
2.99100 8.38119 8.33169 -2.167516 4.536694 4.298093
9.04172 -0.24253 -0.00214 13.573068 -1.234549 -1.746154
4.75528 13.38741 1.07764 -0.109635 0.368341 -0.269803
7.22580 4.73965 11.87321 -0.865171 -1.416833 -0.034428
2.78403 3.25252 12.39590 2.846564 -0.070156 0.230964
14.07395 6.44777 2.77987 1.009396 -0.301554 -0.255320
3.83484 4.63707 1.38783 -0.297803 0.353890 0.520984
0.25323 9.45446 12.75304 0.750615 1.143063 0.693978
0.98499 10.93255 10.94008 0.054376 -0.446130 1.207883
5.12221 10.89894 12.33059 -0.255769 0.524351 0.078987
4.42441 9.45243 14.19834 -0.932815 2.370050 0.017242
3.76004 12.29574 7.63420 0.440759 -0.061805 -0.217352
1.95652 12.90666 6.02283 0.378489 -0.105274 0.300829
13.90423 12.89946 9.19030 -0.928729 0.392588 0.204203
0.89494 12.46012 10.81883 -0.109233 0.767500 -0.830886
9.71627 13.64639 6.63191 0.446196 1.141973 -0.676705
12.60222 0.13254 2.73049 -0.229919 0.026884 0.160547
5.74024 14.63407 3.93200 -0.214678 -0.312568 0.437625
3.68030 0.92388 3.21126 0.382481 -0.397691 -0.637344
5.71832 3.08240 0.20996 0.436516 1.578678 -1.267257
7.83412 2.04406 0.89378 -0.509150 1.043296 1.328721
1.00670 4.04069 0.46928 -0.077466 0.345563 0.000777
13.95332 2.86643 13.92373 0.558896 -0.169201 0.093953
1.60753 13.95162 14.06771 -0.009562 -0.165694 0.035186
3.19150 0.36933 0.86353 -1.114785 -0.191748 0.016548
10.29830 0.72868 10.67504 -0.253973 0.925722 0.106126
13.51400 11.52810 10.40141 -1.112793 0.590805 0.632203
7.35990 12.06749 7.29407 -0.953036 0.847939 1.346403
6.18940 10.52674 5.72870 -4.655670 0.207239 0.674296
9.82611 10.11273 3.71119 -1.687530 0.447786 3.236029
11.02071 11.32676 5.41233 2.504957 0.301782 -0.226526
5.44338 8.35464 2.13690 -6.337291 -1.634903 3.239782
5.74042 8.59740 14.50250 -0.255364 0.542236 -0.358476
9.62539 9.72853 14.49508 7.810202 3.002671 -2.988149
9.62634 9.35550 1.94156 1.973928 -0.112623 0.804723
9.83886 9.67840 9.11081 -0.435872 -0.682765 -0.352013
6.31160 6.21165 9.35736 1.221556 -0.115952 -0.399653
6.16320 5.93288 4.72227 -1.263165 -0.597701 0.349248
6.02689 5.24296 2.36552 0.608353 -0.377827 0.531067
9.89576 6.99395 1.61799 0.705410 -0.133183 -0.989638
10.21984 7.10898 3.84982 -0.157741 -4.758531 0.586203
5.34074 6.53831 1.76999 -1.514464 -0.107301 1.351039
3.58202 8.04471 0.76282 1.245189 1.114055 0.870235
5.81307 8.75825 11.98287 0.036962 0.164385 -0.312186
7.86807 7.03510 13.21170 4.927345 -0.802194 0.614743
13.86528 7.20878 11.60791 0.135139 0.014309 -0.462933
2.04714 10.39043 8.95607 -0.974419 -1.353303 0.001375
11.05525 6.90347 7.36662 2.039767 0.664431 -1.477048
9.64172 6.77973 5.48683 2.891277 1.518638 1.139472
11.31653 10.36192 3.71509 2.354727 -1.400776 0.403783
12.94511 10.36964 5.41688 1.875654 1.425786 0.588554
10.44415 10.96747 2.57074 4.072590 -0.746090 -0.327233
9.71850 12.96361 1.52457 8.734559 5.540818 -3.669917
5.62174 11.97743 2.48761 -6.791751 1.645264 -0.230982
6.31304 10.09802 3.60990 -1.407031 -0.097685 0.696952
3.68834 0.92707 14.01944 0.379630 -0.090067 -0.780262
8.40345 2.47691 13.41833 -0.953086 -0.363402 -0.256835
2.25371 4.77729 11.00746 -0.969761 -0.324862 0.117425
1.36446 6.61522 9.61475 0.213315 -0.609692 -0.574220
5.25893 8.33380 9.33553 -0.272131 -1.093908 -0.041405
5.90010 6.47202 10.76856 1.321200 0.112029 -0.102933
1.62561 9.75469 6.32180 0.070302 0.102891 0.150926
1.97860 9.10928 3.96065 0.019409 -0.060177 0.243816
4.52168 5.88575 5.22569 -0.162723 -0.114123 0.064359
4.27954 6.58968 7.55332 -0.039736 -0.160994 -0.408712
1.39120 2.56809 5.40386 0.088600 -0.753972 0.986411
3.40652 7.14652 3.39416 0.041805 -0.119959 -0.416801
-----------------------------------------------------------------------------------
total drift: -0.050137 -0.032941 -0.041470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1577.5563280601 eV
energy without entropy= -1577.3913254349 energy(sigma->0) = -1577.50132719
d Force = 0.6568377E+01[-0.123E+03, 0.136E+03] d Energy =-0.1338115E+02 0.199E+02
d Force = 0.3443861E+04[ 0.259E+04, 0.430E+04] d Ewald = 0.3371019E+04 0.728E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 13.381150 1 .order -6.568377 -135.973993 122.837238
(g-gl).g = 0.167E+03 g.g = 0.160E+03 gl.gl = 0.280E+03
g(Force) = 0.160E+03 g(Stress)= 0.000E+00 ortho =-0.721E+01
gamma = 0.59676
trial = 0.87558
opt step = 0.36182 (harmonic = 0.46001) maximal distance =0.23648371
next E = -1617.624534 (d E = -26.68706)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.8715619E+01 (-0.9075606E+03)
number of electron 830.0000019 magnetization
augmentation part 34.6100383 magnetization
free energy = -0.156884070166E+04 energy without entropy= -0.156876003259E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) :-0.5414899E+02 (-0.6087252E+02)
number of electron 830.0000013 magnetization
augmentation part 35.9311771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6894
0.6894
free energy = -0.162298969144E+04 energy without entropy= -0.162309238976E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.5703164E+01 (-0.2798322E+01)
number of electron 830.0000023 magnetization
augmentation part 35.3065400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8599
0.8599 0.8599
free energy = -0.161728652713E+04 energy without entropy= -0.161729201854E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) : 0.3685746E-01 (-0.9913823E+00)
number of electron 830.0000015 magnetization
augmentation part 35.1448163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
1.0973 1.0973 0.4756
free energy = -0.161724966967E+04 energy without entropy= -0.161732099500E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) : 0.6933755E+00 (-0.4479429E+00)
number of electron 830.0000018 magnetization
augmentation part 35.0571540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9660
1.3760 1.3760 0.7281 0.3838
free energy = -0.161655629422E+04 energy without entropy= -0.161653858472E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.8367101E-01 (-0.1371377E+00)
number of electron 830.0000020 magnetization
augmentation part 35.0532283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9887
1.8045 1.3558 0.7172 0.7172 0.3487
free energy = -0.161647262321E+04 energy without entropy= -0.161647858359E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.8183060E-01 (-0.7785201E-01)
number of electron 830.0000017 magnetization
augmentation part 34.9792676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
2.1804 1.1592 0.8525 0.8525 0.4360 0.3349
free energy = -0.161639079261E+04 energy without entropy= -0.161634544908E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.2295010E-01 (-0.2371227E-01)
number of electron 830.0000019 magnetization
augmentation part 34.9691305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9479
2.2477 1.1339 0.9916 0.9916 0.5418 0.3971 0.3316
free energy = -0.161636784251E+04 energy without entropy= -0.161635466431E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) : 0.4251754E-02 (-0.7414822E-02)
number of electron 830.0000019 magnetization
augmentation part 34.9504888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9775
2.2865 1.6757 1.0235 0.8255 0.8255 0.4761 0.3894 0.3176
free energy = -0.161636359076E+04 energy without entropy= -0.161633139142E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.1813032E-02 (-0.2159867E-02)
number of electron 830.0000019 magnetization
augmentation part 34.9591548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0099
2.4570 1.9007 1.1152 0.8611 0.7983 0.7983 0.4470 0.3956 0.3162
free energy = -0.161636177773E+04 energy without entropy= -0.161633742509E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1209
total energy-change (2. order) :-0.3991650E-03 (-0.9547008E-03)
number of electron 830.0000019 magnetization
augmentation part 34.9629231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9991
2.5521 1.9514 1.2092 0.9181 0.8256 0.8256 0.5776 0.4085 0.4085 0.3147
free energy = -0.161636217689E+04 energy without entropy= -0.161633466258E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) :-0.1796300E-03 (-0.2878622E-03)
number of electron 830.0000019 magnetization
augmentation part 34.9619839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9986
2.6260 1.8445 1.4924 0.8592 0.8592 0.8487 0.8487 0.4936 0.3151 0.3985
0.3985
free energy = -0.161636235652E+04 energy without entropy= -0.161633531754E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2983864E-03 (-0.5616824E-04)
number of electron 830.0000019 magnetization
augmentation part 34.9624083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0227
2.6603 1.8134 1.8134 1.0056 1.0056 0.8076 0.8076 0.7680 0.4819 0.3150
0.3968 0.3968
free energy = -0.161636265491E+04 energy without entropy= -0.161633598931E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) :-0.3346761E-03 (-0.1462915E-04)
number of electron 830.0000019 magnetization
augmentation part 34.9620523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0442
2.7038 2.0576 1.7192 1.1700 1.1700 0.8481 0.8481 0.7333 0.7333 0.3150
0.4816 0.3973 0.3973
free energy = -0.161636298958E+04 energy without entropy= -0.161633629595E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) :-0.2989109E-03 (-0.6526454E-05)
number of electron 830.0000019 magnetization
augmentation part 34.9625265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0623
2.7330 2.3423 1.7387 1.3200 1.1028 0.8898 0.8898 0.8008 0.8008 0.6657
0.3150 0.4797 0.3973 0.3973
free energy = -0.161636328850E+04 energy without entropy= -0.161633708395E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.2003452E-03 (-0.4292895E-05)
number of electron 830.0000019 magnetization
augmentation part 34.9626927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0918
2.8230 2.6443 1.8250 1.4415 1.1241 1.1241 0.8312 0.8312 0.8263 0.7250
0.5924 0.3150 0.4798 0.3972 0.3972
free energy = -0.161636348884E+04 energy without entropy= -0.161633707105E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.1341502E-03 (-0.2869416E-05)
number of electron 830.0000019 magnetization
augmentation part 34.9624879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
3.6353 2.5456 1.8750 1.8750 1.1443 1.1443 0.8548 0.8548 0.9167 0.7374
0.7374 0.3150 0.3972 0.3972 0.4805 0.5348
free energy = -0.161636362299E+04 energy without entropy= -0.161633735037E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.6379127E-04 (-0.1278947E-05)
number of electron 830.0000019 magnetization
augmentation part 34.9625952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
4.3289 2.6374 2.1641 1.9143 1.1289 1.1289 1.0381 1.0381 0.8317 0.8317
0.7001 0.7001 0.3150 0.3972 0.3972 0.4803 0.5257
free energy = -0.161636368678E+04 energy without entropy= -0.161633740614E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.2509685E-04 (-0.5607133E-06)
number of electron 830.0000019 magnetization
augmentation part 34.9624829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
5.0961 2.6210 2.2893 1.8653 1.2931 1.2931 1.0225 1.0225 0.8384 0.8384
0.8994 0.7018 0.7018 0.3150 0.3972 0.3972 0.4804 0.5201
free energy = -0.161636371188E+04 energy without entropy= -0.161633739021E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 777
total energy-change (2. order) :-0.8459727E-05 (-0.1958193E-06)
number of electron 830.0000019 magnetization
augmentation part 34.9624829 magnetization
free energy = -0.161636372034E+04 energy without entropy= -0.161633742336E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.5557 2 -55.6934 3 -55.5110 4 -57.4903 5 -55.6083
6 -55.7326 7 -55.7501 8 -55.5388 9 -57.7517 10 -57.4071
11 -56.4359 12 -55.5788 13 -55.6636 14 -57.2662 15 -55.8345
16 -55.6063 17 -56.5660 18 -55.1941 19 -55.0705 20 -56.1895
21 -54.6817 22 -54.7136 23 -57.6905 24 -55.5550 25 -55.3248
26 -57.3801 27 -55.4051 28 -55.4097 29 -55.4444 30 -55.5598
31 -57.4579 32 -57.4601 33 -56.0882 34 -54.5365 35 -54.7602
36 -56.3289 37 -54.6445 38 -54.9461 39 -56.3055 40 -54.6480
41 -54.5599 42 -55.7237 43 -54.4885 44 -54.4672 45 -57.5700
46 -55.6280 47 -55.4928 48 -57.6433 49 -55.4754 50 -55.5267
51 -56.0943 52 -55.4421 53 -57.7743 54 -57.7949 55 -56.6913
56 -55.3522 57 -55.3701 58 -57.3913 59 -56.9628 60 -55.4068
61 -57.2261 62 -55.3814 63 -55.8404 64 -56.6601 65 -54.9489
66 -55.4131 67 -57.8713 68 -55.7430 69 -55.2786 70 -57.1153
71 -55.0918 72 -54.7191 73 -54.9324 74 -54.7510 75 -57.0223
76 -57.2301 77 -55.9378 78 -54.4503 79 -54.5058 80 -56.2671
81 -54.7647 82 -55.9805 83 -57.1608 84 -55.2731 85 -56.1917
86 -57.7864 87 -57.3276 88 -57.4741 89 -58.1858 90 -56.0517
91 -55.2596 92 -57.8423 93 -54.9573 94 -54.9644 95 -54.9558
96 -55.5025 97 -57.2795 98 -57.0758 99 -56.1075 100 -54.4387
101 -55.5584 102 -57.4907 103 -55.2668 104 -55.0523 105 -56.9162
106 -55.9609 107 -55.2310 108 -56.6864 109 -54.8602 110 -55.8476
111 -57.8495 112 -56.1234 113 -55.5819 114 -57.7335 115 -55.3203
116 -55.4539 117 -55.7776 118 -55.7213 119 -57.7481 120 -57.5407
121 -56.1899 122 -54.8310 123 -54.9635 124 -56.4288 125 -55.1377
126 -54.6566 127 -56.1022 128 -54.3377 129 -54.4714 130 -54.3199
131 -54.3242 132 -54.2399 133 -70.9657 134 -70.3155 135 -71.2521
136 -70.7621 137 -70.7809 138 -71.1321 139 -71.3199 140 -70.9542
141 -71.3920 142 -70.6445 143 -71.0937 144 -70.9322 145 -78.5695
146 -76.0642 147 -75.9690 148 -76.4648 149 -75.6236 150 -78.0828
151 -76.4506 152 -76.5504 153 -76.5714 154 -76.2094 155 -77.1701
156 -76.3400 157 -76.4080 158 -75.5910 159 -76.4064 160 -78.9347
161 -79.2262 162 -75.0590 163 -75.6471 164 -76.5304 165 -77.7544
166 -76.7976 167 -77.0223 168 -76.0785 169 -75.7790 170 -78.1565
171 -77.0472 172 -76.4316 173 -76.5166 174 -76.2838 175 -38.0992
176 -38.4145 177 -38.5055 178 -38.9264 179 -38.9360 180 -39.7601
181 -38.3029 182 -37.9205 183 -38.2357 184 -38.2043 185 -38.7176
186 -38.1187 187 -37.6844 188 -37.7038 189 -38.5059 190 -38.4056
191 -37.9614 192 -37.4553 193 -37.4899 194 -37.8470 195 -38.1534
196 -38.4334 197 -38.3020 198 -39.0183 199 -41.5545 200 -39.2234
201 -39.8300 202 -39.9712 203 -38.8403 204 -39.2713 205 -37.7528
206 -38.4003 207 -37.9524 208 -38.3177 209 -38.6920 210 -39.2694
211 -39.4208 212 -39.4339 213 -39.9819 214 -40.2745 215 -37.9562
216 -38.3333 217 -37.7397 218 -38.9779 219 -39.3136 220 -38.3973
221 -40.1609 222 -39.5904 223 -38.6961 224 -39.1161 225 -38.3499
226 -38.4064 227 -37.7578 228 -38.1712 229 -38.4312 230 -39.1827
231 -37.5814 232 -37.6266 233 -37.5549 234 -37.6786 235 -40.5833
236 -37.8551
E-fermi : 0.1499 XC(G=0): -6.6650 alpha+bet : -5.7380
Fermi energy: 0.1498815891
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4044 2.00000
2 -25.0064 2.00000
3 -24.9959 2.00000
4 -24.0475 2.00000
5 -23.9827 2.00000
6 -23.8595 2.00000
7 -23.8488 2.00000
8 -23.4864 2.00000
9 -23.4543 2.00000
10 -23.0662 2.00000
11 -23.0509 2.00000
12 -22.8679 2.00000
13 -22.6569 2.00000
14 -22.6391 2.00000
15 -22.5259 2.00000
16 -22.5012 2.00000
17 -22.2968 2.00000
18 -22.2761 2.00000
19 -22.2568 2.00000
20 -22.2467 2.00000
21 -22.2040 2.00000
22 -22.1835 2.00000
23 -22.0996 2.00000
24 -22.0296 2.00000
25 -21.8052 2.00000
26 -21.8034 2.00000
27 -21.5653 2.00000
28 -21.2259 2.00000
29 -21.1534 2.00000
30 -20.7983 2.00000
31 -20.4558 2.00000
32 -20.2114 2.00000
33 -20.0961 2.00000
34 -19.9833 2.00000
35 -19.7304 2.00000
36 -19.7006 2.00000
37 -19.5999 2.00000
38 -19.4916 2.00000
39 -19.4515 2.00000
40 -19.4341 2.00000
41 -19.3115 2.00000
42 -19.2914 2.00000
43 -19.0393 2.00000
44 -18.9172 2.00000
45 -18.4951 2.00000
46 -18.3454 2.00000
47 -18.2002 2.00000
48 -18.1551 2.00000
49 -18.0047 2.00000
50 -17.9162 2.00000
51 -17.8518 2.00000
52 -17.7233 2.00000
53 -17.6181 2.00000
54 -17.5027 2.00000
55 -17.4754 2.00000
56 -17.3756 2.00000
57 -17.2577 2.00000
58 -17.1038 2.00000
59 -17.0390 2.00000
60 -16.9373 2.00000
61 -16.8302 2.00000
62 -16.6777 2.00000
63 -16.5232 2.00000
64 -16.4281 2.00000
65 -16.3699 2.00000
66 -16.3137 2.00000
67 -16.2374 2.00000
68 -16.2210 2.00000
69 -15.9450 2.00000
70 -15.7614 2.00000
71 -15.6807 2.00000
72 -15.6084 2.00000
73 -15.5165 2.00000
74 -15.4717 2.00000
75 -15.3916 2.00000
76 -15.3128 2.00000
77 -15.2806 2.00000
78 -15.1670 2.00000
79 -15.1490 2.00000
80 -15.1142 2.00000
81 -15.0567 2.00000
82 -15.0372 2.00000
83 -14.9939 2.00000
84 -14.9567 2.00000
85 -14.8471 2.00000
86 -14.7662 2.00000
87 -14.6431 2.00000
88 -14.5476 2.00000
89 -14.5307 2.00000
90 -14.3989 2.00000
91 -14.3709 2.00000
92 -14.2826 2.00000
93 -14.1614 2.00000
94 -14.1179 2.00000
95 -14.0970 2.00000
96 -14.0226 2.00000
97 -13.9498 2.00000
98 -13.9081 2.00000
99 -13.6177 2.00000
100 -13.6072 2.00000
101 -13.4877 2.00000
102 -13.4647 2.00000
103 -13.4194 2.00000
104 -13.3262 2.00000
105 -13.1960 2.00000
106 -13.1300 2.00000
107 -13.0542 2.00000
108 -12.9738 2.00000
109 -12.8903 2.00000
110 -12.8259 2.00000
111 -12.7446 2.00000
112 -12.6545 2.00000
113 -12.5670 2.00000
114 -12.4934 2.00000
115 -12.2852 2.00000
116 -12.2427 2.00000
117 -12.0925 2.00000
118 -12.0691 2.00000
119 -12.0298 2.00000
120 -11.9427 2.00000
121 -11.8858 2.00000
122 -11.8367 2.00000
123 -11.7850 2.00000
124 -11.7652 2.00000
125 -11.7019 2.00000
126 -11.5819 2.00000
127 -11.5527 2.00000
128 -11.5140 2.00000
129 -11.4409 2.00000
130 -11.3994 2.00000
131 -11.3413 2.00000
132 -11.2419 2.00000
133 -11.1897 2.00000
134 -11.1478 2.00000
135 -11.0838 2.00000
136 -10.9776 2.00000
137 -10.9583 2.00000
138 -10.9214 2.00000
139 -10.8686 2.00000
140 -10.8037 2.00000
141 -10.6638 2.00000
142 -10.6391 2.00000
143 -10.5815 2.00000
144 -10.5481 2.00000
145 -10.4539 2.00000
146 -10.4427 2.00000
147 -10.3863 2.00000
148 -10.3818 2.00000
149 -10.2893 2.00000
150 -10.2673 2.00000
151 -10.2034 2.00000
152 -10.1621 2.00000
153 -10.1370 2.00000
154 -10.0756 2.00000
155 -10.0032 2.00000
156 -9.9267 2.00000
157 -9.8818 2.00000
158 -9.8202 2.00000
159 -9.7931 2.00000
160 -9.7013 2.00000
161 -9.6629 2.00000
162 -9.6007 2.00000
163 -9.5213 2.00000
164 -9.4771 2.00000
165 -9.4673 2.00000
166 -9.3786 2.00000
167 -9.3431 2.00000
168 -9.3372 2.00000
169 -9.3038 2.00000
170 -9.2387 2.00000
171 -9.2038 2.00000
172 -9.2001 2.00000
173 -9.1487 2.00000
174 -9.0895 2.00000
175 -8.9730 2.00000
176 -8.9097 2.00000
177 -8.8824 2.00000
178 -8.8202 2.00000
179 -8.7751 2.00000
180 -8.7529 2.00000
181 -8.6909 2.00000
182 -8.6775 2.00000
183 -8.5929 2.00000
184 -8.5486 2.00000
185 -8.5208 2.00000
186 -8.4619 2.00000
187 -8.4367 2.00000
188 -8.3567 2.00000
189 -8.3108 2.00000
190 -8.2831 2.00000
191 -8.2392 2.00000
192 -8.2385 2.00000
193 -8.2164 2.00000
194 -8.1534 2.00000
195 -8.1359 2.00000
196 -8.0837 2.00000
197 -8.0534 2.00000
198 -8.0009 2.00000
199 -7.9703 2.00000
200 -7.9151 2.00000
201 -7.8714 2.00000
202 -7.8551 2.00000
203 -7.8139 2.00000
204 -7.8022 2.00000
205 -7.7551 2.00000
206 -7.7353 2.00000
207 -7.7156 2.00000
208 -7.6677 2.00000
209 -7.6457 2.00000
210 -7.6094 2.00000
211 -7.5956 2.00000
212 -7.5555 2.00000
213 -7.5141 2.00000
214 -7.4885 2.00000
215 -7.4633 2.00000
216 -7.4260 2.00000
217 -7.3760 2.00000
218 -7.3648 2.00000
219 -7.3511 2.00000
220 -7.3070 2.00000
221 -7.2767 2.00000
222 -7.2339 2.00000
223 -7.2193 2.00000
224 -7.2055 2.00000
225 -7.1966 2.00000
226 -7.1444 2.00000
227 -7.1356 2.00000
228 -7.1176 2.00000
229 -7.0714 2.00000
230 -7.0405 2.00000
231 -7.0245 2.00000
232 -6.9999 2.00000
233 -6.9825 2.00000
234 -6.9740 2.00000
235 -6.9660 2.00000
236 -6.9328 2.00000
237 -6.9033 2.00000
238 -6.8635 2.00000
239 -6.8131 2.00000
240 -6.8093 2.00000
241 -6.8021 2.00000
242 -6.7734 2.00000
243 -6.7474 2.00000
244 -6.7362 2.00000
245 -6.6787 2.00000
246 -6.6608 2.00000
247 -6.6362 2.00000
248 -6.6084 2.00000
249 -6.5910 2.00000
250 -6.5569 2.00000
251 -6.5405 2.00000
252 -6.5266 2.00000
253 -6.4896 2.00000
254 -6.4769 2.00000
255 -6.4486 2.00000
256 -6.4411 2.00000
257 -6.4139 2.00000
258 -6.4046 2.00000
259 -6.3977 2.00000
260 -6.3669 2.00000
261 -6.3529 2.00000
262 -6.3242 2.00000
263 -6.3136 2.00000
264 -6.2922 2.00000
265 -6.2802 2.00000
266 -6.2339 2.00000
267 -6.2312 2.00000
268 -6.2039 2.00000
269 -6.1699 2.00000
270 -6.1628 2.00000
271 -6.1475 2.00000
272 -6.1033 2.00000
273 -6.0859 2.00000
274 -6.0791 2.00000
275 -6.0526 2.00000
276 -6.0465 2.00000
277 -6.0280 2.00000
278 -5.9976 2.00000
279 -5.9358 2.00000
280 -5.9190 2.00000
281 -5.9043 2.00000
282 -5.9004 2.00000
283 -5.8557 2.00000
284 -5.8205 2.00000
285 -5.8003 2.00000
286 -5.7336 2.00000
287 -5.7181 2.00000
288 -5.6965 2.00000
289 -5.6637 2.00000
290 -5.6508 2.00000
291 -5.6177 2.00000
292 -5.5945 2.00000
293 -5.5499 2.00000
294 -5.5351 2.00000
295 -5.5155 2.00000
296 -5.4708 2.00000
297 -5.4427 2.00000
298 -5.3933 2.00000
299 -5.3011 2.00000
300 -5.2726 2.00000
301 -5.2585 2.00000
302 -5.2326 2.00000
303 -5.2075 2.00000
304 -5.1782 2.00000
305 -5.1661 2.00000
306 -5.0875 2.00000
307 -5.0727 2.00000
308 -5.0671 2.00000
309 -4.9899 2.00000
310 -4.9700 2.00000
311 -4.9451 2.00000
312 -4.9111 2.00000
313 -4.8933 2.00000
314 -4.8503 2.00000
315 -4.8325 2.00000
316 -4.8219 2.00000
317 -4.7837 2.00000
318 -4.7419 2.00000
319 -4.7108 2.00000
320 -4.6713 2.00000
321 -4.6385 2.00000
322 -4.6004 2.00000
323 -4.5672 2.00000
324 -4.5258 2.00000
325 -4.4771 2.00000
326 -4.4539 2.00000
327 -4.4519 2.00000
328 -4.3909 2.00000
329 -4.3723 2.00000
330 -4.3322 2.00000
331 -4.2730 2.00000
332 -4.2451 2.00000
333 -4.1856 2.00000
334 -4.1521 2.00000
335 -4.0917 2.00000
336 -4.0131 2.00000
337 -3.9786 2.00000
338 -3.9287 2.00000
339 -3.9081 2.00000
340 -3.8361 2.00000
341 -3.7559 2.00000
342 -3.6262 2.00000
343 -3.5800 2.00000
344 -3.5536 2.00000
345 -3.4538 2.00000
346 -3.3567 2.00000
347 -3.2955 2.00000
348 -3.2788 2.00000
349 -3.2350 2.00000
350 -3.2297 2.00000
351 -3.1533 2.00000
352 -3.1184 2.00000
353 -3.0564 2.00000
354 -3.0278 2.00000
355 -2.9984 2.00000
356 -2.9452 2.00000
357 -2.9316 2.00000
358 -2.8529 2.00000
359 -2.8220 2.00000
360 -2.7860 2.00000
361 -2.7769 2.00000
362 -2.7429 2.00000
363 -2.7147 2.00000
364 -2.6991 2.00000
365 -2.6430 2.00000
366 -2.6308 2.00000
367 -2.6111 2.00000
368 -2.5885 2.00000
369 -2.5516 2.00000
370 -2.5233 2.00000
371 -2.4948 2.00000
372 -2.4863 2.00000
373 -2.4666 2.00000
374 -2.4332 2.00000
375 -2.4046 2.00000
376 -2.3829 2.00000
377 -2.3336 2.00000
378 -2.3248 2.00000
379 -2.3091 2.00000
380 -2.2897 2.00000
381 -2.2593 2.00000
382 -2.2017 2.00000
383 -2.1479 2.00000
384 -2.0949 2.00000
385 -2.0503 2.00000
386 -2.0270 2.00000
387 -2.0058 2.00000
388 -1.9823 2.00000
389 -1.9358 2.00000
390 -1.9191 2.00000
391 -1.8770 2.00000
392 -1.8616 2.00000
393 -1.8180 2.00000
394 -1.7746 2.00000
395 -1.7541 2.00000
396 -1.7163 2.00000
397 -1.6881 2.00000
398 -1.6397 2.00000
399 -1.5971 2.00000
400 -1.5377 2.00000
401 -1.4944 2.00000
402 -1.4245 2.00000
403 -1.3772 2.00000
404 -1.3391 2.00000
405 -1.3053 2.00000
406 -1.1058 2.00000
407 -1.0748 2.00000
408 -1.0174 2.00000
409 -0.8820 2.00000
410 -0.7013 2.00000
411 -0.5140 2.00003
412 -0.1582 2.05165
413 -0.0435 2.04275
414 0.0016 1.94711
415 0.1187 1.26076
416 0.2142 0.48575
417 0.2364 0.33846
418 0.3384 -0.03620
419 0.4387 -0.06010
420 0.5150 -0.02695
421 0.6616 -0.00177
422 0.6726 -0.00137
423 0.7757 -0.00009
424 0.9069 -0.00000
425 1.0667 -0.00000
426 1.1661 -0.00000
427 1.2801 -0.00000
428 1.3913 -0.00000
429 1.4084 -0.00000
430 1.4317 -0.00000
431 1.5015 -0.00000
432 1.5903 -0.00000
433 1.6763 -0.00000
434 1.7444 -0.00000
435 1.7576 -0.00000
436 1.8140 -0.00000
437 1.9472 -0.00000
438 1.9864 -0.00000
439 2.0735 -0.00000
440 2.2390 -0.00000
441 2.4384 -0.00000
442 2.5187 -0.00000
443 2.5499 -0.00000
444 2.6043 -0.00000
445 2.6518 -0.00000
446 2.7382 -0.00000
447 2.8045 -0.00000
448 2.8686 -0.00000
449 2.9532 -0.00000
450 3.0249 -0.00000
451 3.1019 -0.00000
452 3.1442 -0.00000
453 3.1948 -0.00000
454 3.2782 -0.00000
455 3.2939 -0.00000
456 3.3358 -0.00000
457 3.4045 -0.00000
458 3.4319 -0.00000
459 3.4386 -0.00000
460 3.5305 -0.00000
461 3.6317 -0.00000
462 3.7292 -0.00000
463 3.7543 -0.00000
464 3.8283 -0.00000
465 3.8887 -0.00000
466 3.9761 -0.00000
467 4.0230 -0.00000
468 4.0298 -0.00000
469 4.1132 -0.00000
470 4.1602 -0.00000
471 4.2262 -0.00000
472 4.3112 -0.00000
473 4.3274 -0.00000
474 4.3634 -0.00000
475 4.3916 -0.00000
476 4.4157 -0.00000
477 4.4347 -0.00000
478 4.4519 -0.00000
479 4.4852 -0.00000
480 4.5227 -0.00000
481 4.5310 -0.00000
482 4.5736 -0.00000
483 4.6205 -0.00000
484 4.6645 -0.00000
485 4.6800 -0.00000
486 4.7120 -0.00000
487 4.7237 -0.00000
488 4.7351 -0.00000
489 4.7615 -0.00000
490 4.8273 -0.00000
491 4.8424 -0.00000
492 4.8856 -0.00000
493 4.9551 -0.00000
494 4.9765 -0.00000
495 5.0084 -0.00000
496 5.0230 -0.00000
497 5.0773 -0.00000
498 5.1043 -0.00000
499 5.1258 -0.00000
500 5.2036 -0.00000
501 5.2330 -0.00000
502 5.2640 -0.00000
503 5.2948 -0.00000
504 5.3358 -0.00000
505 5.4021 -0.00000
506 5.4388 -0.00000
507 5.4616 -0.00000
508 5.4800 0.00000
509 5.5086 0.00000
510 5.5454 0.00000
511 5.6080 0.00000
512 5.6318 0.00000
513 5.6775 0.00000
514 5.7091 0.00000
515 5.7239 0.00000
516 5.7370 0.00000
517 5.7766 0.00000
518 5.7885 0.00000
519 5.8585 0.00000
520 5.8804 0.00000
521 5.9126 0.00000
522 5.9494 0.00000
523 5.9836 0.00000
524 6.0183 0.00000
525 6.0246 0.00000
526 6.0798 0.00000
527 6.1093 0.00000
528 6.1311 0.00000
529 6.1519 0.00000
530 6.1714 0.00000
531 6.2249 0.00000
532 6.2554 0.00000
533 6.2685 0.00000
534 6.2766 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
10.168 13.521 -0.002 0.003 -0.002 0.007 -0.010 0.005
13.521 17.979 -0.003 0.004 -0.002 0.009 -0.013 0.006
-0.002 -0.003 -4.314 -0.000 0.005 8.447 0.002 -0.008
0.003 0.004 -0.000 -4.312 0.002 0.002 8.443 -0.004
-0.002 -0.002 0.005 0.002 -4.324 -0.008 -0.004 8.462
0.007 0.009 8.447 0.002 -0.008 -18.672 -0.007 0.011
-0.010 -0.013 0.002 8.443 -0.004 -0.007 -18.665 0.007
0.005 0.006 -0.008 -0.004 8.462 0.011 0.007 -18.697
total augmentation occupancy for first ion, spin component: 1
8.829 -4.179 -0.143 0.275 0.229 -0.043 0.057 0.064
-4.179 2.128 0.126 -0.221 -0.141 0.031 -0.036 -0.042
-0.143 0.126 1.463 -0.265 -0.241 0.124 -0.036 -0.040
0.275 -0.221 -0.265 1.510 -0.086 -0.036 0.130 -0.021
0.229 -0.141 -0.241 -0.086 1.787 -0.040 -0.021 0.189
-0.043 0.031 0.124 -0.036 -0.040 0.012 -0.005 -0.007
0.057 -0.036 -0.036 0.130 -0.021 -0.005 0.013 -0.003
0.064 -0.042 -0.040 -0.021 0.189 -0.007 -0.003 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 996.68823 996.68823 996.68823
Ewald 10340.07419 -6225.14881 14940.41852 643.11509 -6740.21436 10423.61857
Hartree 19583.33361 8147.91381 25421.51591 390.19603 -4413.71143 9094.24858
E(xc) -3321.75678 -3346.23181 -3331.72954 0.89199 -11.02173 3.02493
Local -39981.71516-12544.87214-50703.80539 -948.20538 10935.84335-19543.15415
n-local -1514.16108 -1479.81429 -1471.86669 -0.80849 17.55329 13.39714
augment 162.69553 166.78450 168.25426 -3.19412 -1.14113 4.33930
Kinetic 13773.41948 14370.23180 14067.51253 -76.94335 253.30251 -37.35576
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 38.5780277 85.5512791 86.9878249 5.0517667 40.6104985 -41.8813969
in kB 19.4540138 43.1415463 43.8659633 2.5474900 20.4789422 -21.1198271
external PRESSURE = 35.4871745 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3177.18
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.102E+03 0.737E+02 -.153E+03 -.999E+02 -.718E+02 0.150E+03 0.768E+00 -.273E+01 0.409E+01 0.245E-03 -.413E-03 0.294E-03
0.850E+02 0.378E+02 -.108E+03 -.848E+02 -.364E+02 0.106E+03 -.836E+00 0.484E+00 0.111E+01 0.198E-03 -.485E-03 0.333E-03
0.207E+03 0.115E+02 -.850E+02 -.207E+03 -.103E+02 0.840E+02 0.996E+00 -.200E+00 -.583E+00 0.480E-03 -.471E-03 0.198E-03
0.113E+03 0.679E+02 -.900E+02 -.114E+03 -.653E+02 0.877E+02 -.598E+00 -.238E+01 0.317E+01 0.612E-03 -.468E-03 0.159E-03
0.268E+03 -.103E+02 -.824E+02 -.271E+03 0.112E+02 0.837E+02 0.188E+01 -.843E+00 -.753E+00 0.611E-03 -.368E-03 0.277E-04
0.251E+03 0.893E+01 -.110E+03 -.252E+03 -.112E+02 0.112E+03 0.133E+01 -.199E+00 -.289E+00 0.187E-03 -.664E-04 -.401E-04
0.147E+03 0.700E+02 -.115E+03 -.149E+03 -.719E+02 0.118E+03 0.520E-01 0.156E+01 -.922E+00 -.566E-04 -.249E-03 0.249E-03
0.176E+02 0.447E+02 -.108E+03 -.142E+02 -.464E+02 0.108E+03 -.387E+01 0.138E+01 0.961E+00 0.170E-03 -.424E-03 0.352E-03
0.184E+03 0.581E+02 -.121E+03 -.185E+03 -.594E+02 0.122E+03 0.524E+01 0.607E+00 -.329E+01 -.556E-03 -.167E-03 0.233E-03
0.223E+03 -.313E+02 -.133E+03 -.226E+03 0.324E+02 0.132E+03 -.288E-01 0.554E+01 -.184E+01 0.945E-04 0.290E-03 -.161E-03
0.166E+03 -.239E+03 -.188E+03 -.166E+03 0.244E+03 0.184E+03 0.873E+00 -.144E+01 0.341E+01 0.202E-05 0.685E-03 0.176E-03
0.285E+03 -.190E+03 -.168E+03 -.288E+03 0.191E+03 0.171E+03 0.403E+01 -.249E+00 -.811E-01 -.744E-04 0.685E-03 0.489E-04
0.166E+03 -.210E+03 -.856E+02 -.169E+03 0.213E+03 0.853E+02 0.343E+01 -.178E+01 0.138E+01 -.207E-04 0.651E-03 -.684E-04
-.314E+02 -.288E+03 -.975E+02 0.290E+02 0.285E+03 0.106E+03 0.188E+01 0.311E+01 -.524E+01 0.671E-04 0.427E-03 0.103E-03
-.120E+03 -.343E+03 -.852E+02 0.122E+03 0.345E+03 0.847E+02 -.295E+01 -.162E+00 -.554E-01 0.300E-03 0.441E-03 -.845E-04
0.142E+02 -.289E+03 -.211E+03 -.167E+02 0.292E+03 0.216E+03 -.388E+00 -.324E+01 -.337E+01 0.157E-03 0.715E-03 -.416E-04
-.114E+03 -.265E+03 0.869E+02 0.108E+03 0.268E+03 -.924E+02 0.500E+01 -.252E+01 0.541E+01 0.197E-03 0.893E-03 -.283E-03
-.194E+03 -.195E+03 0.139E+03 0.195E+03 0.195E+03 -.140E+03 -.139E+01 0.443E+00 0.170E+01 0.411E-03 0.880E-03 -.102E-04
-.155E+03 -.181E+03 0.165E+03 0.156E+03 0.181E+03 -.168E+03 -.117E+01 0.223E+00 0.220E+01 0.376E-03 0.672E-03 0.134E-04
-.113E+03 -.208E+03 0.668E+02 0.119E+03 0.206E+03 -.630E+02 -.448E+01 0.185E+01 -.410E+01 0.376E-03 0.501E-03 0.505E-04
-.143E+02 -.216E+03 -.284E+02 0.114E+02 0.217E+03 0.301E+02 0.303E+01 -.392E-01 -.201E+01 0.228E-03 0.526E-03 0.189E-04
-.495E+01 -.231E+03 -.452E+02 0.345E+01 0.232E+03 0.482E+02 0.158E+01 0.149E+00 -.332E+01 0.225E-03 0.621E-03 0.613E-05
-.478E+02 -.128E+03 0.817E+02 0.436E+02 0.129E+03 -.827E+02 0.433E+01 -.102E+01 0.146E+01 0.120E-03 0.153E-03 -.445E-03
-.105E+03 -.166E+03 0.129E+03 0.103E+03 0.166E+03 -.130E+03 -.285E-01 -.214E+00 0.622E+00 0.496E-05 -.548E-04 -.283E-03
-.126E+02 -.226E+03 0.406E+02 0.967E+01 0.227E+03 -.433E+02 0.186E+01 0.422E+00 -.198E+01 -.314E-05 0.251E-03 -.170E-03
-.650E+02 -.226E+03 0.846E+02 0.619E+02 0.227E+03 -.878E+02 0.319E+01 -.124E+01 0.504E+01 -.184E-03 0.347E-03 -.637E-04
0.144E+02 -.244E+03 -.706E+02 -.163E+02 0.244E+03 0.731E+02 0.302E+01 0.498E+00 -.271E+01 -.192E-04 0.403E-03 -.103E-03
-.458E+02 -.181E+03 -.784E+02 0.475E+02 0.181E+03 0.787E+02 0.549E+00 0.363E+00 -.489E+00 0.688E-04 0.337E-03 -.736E-04
-.181E+03 -.148E+03 0.221E+02 0.183E+03 0.147E+03 -.207E+02 -.481E+00 -.458E+00 0.161E+01 0.495E-04 -.706E-04 -.277E-03
-.163E+03 -.146E+03 0.135E+03 0.164E+03 0.147E+03 -.137E+03 -.152E+01 -.799E+00 0.155E+01 0.335E-04 -.331E-03 -.558E-03
-.142E+03 -.118E+03 -.777E+02 0.142E+03 0.115E+03 0.842E+02 -.266E+01 0.239E+01 -.263E+01 0.293E-03 -.635E-04 -.138E-03
-.175E+02 -.171E+03 -.116E+03 0.212E+02 0.171E+03 0.117E+03 -.402E+01 0.712E+00 -.160E+01 0.920E-04 0.482E-03 0.250E-03
-.274E+02 -.110E+03 -.152E+03 0.220E+02 0.112E+03 0.152E+03 0.465E+01 -.185E+01 0.140E+01 0.228E-03 0.161E-03 0.255E-03
0.797E+02 0.262E+02 -.267E+03 -.799E+02 -.279E+02 0.269E+03 0.149E+01 0.164E+01 -.267E+01 0.143E-03 0.973E-04 0.356E-03
0.121E+03 0.112E+03 -.218E+03 -.123E+03 -.114E+03 0.219E+03 0.190E+01 0.118E+01 -.603E+00 -.202E-04 -.213E-03 0.286E-03
-.206E+02 0.330E+02 -.125E+03 0.295E+02 -.378E+02 0.128E+03 -.762E+01 0.268E+01 -.249E+01 0.899E-04 -.368E-03 0.110E-03
-.936E+02 -.994E+02 -.395E+02 0.942E+02 0.102E+03 0.383E+02 -.731E-01 -.191E+01 0.312E+01 0.357E-03 -.213E-03 -.169E-04
-.159E+03 -.140E+03 -.585E+02 0.162E+03 0.144E+03 0.583E+02 -.952E+00 -.155E+01 0.128E+01 0.393E-03 -.412E-04 0.567E-04
0.218E+03 0.806E+02 -.889E+01 -.226E+03 -.845E+02 0.350E+01 0.702E+01 0.224E+01 0.464E+01 -.233E-03 -.641E-03 -.442E-04
0.240E+03 -.283E+02 -.137E+01 -.242E+03 0.303E+02 0.730E+00 0.131E+01 -.264E+01 0.537E+00 -.117E-03 -.658E-03 -.112E-03
0.223E+03 -.615E+02 0.257E+02 -.225E+03 0.631E+02 -.264E+02 0.170E+01 -.207E+01 0.488E+00 0.875E-05 -.624E-03 -.197E-04
0.977E+02 -.628E+01 -.311E+01 -.935E+02 0.932E+01 0.677E+01 -.402E+01 -.278E+01 -.341E+01 -.171E-03 -.472E-03 0.205E-03
0.704E+02 0.141E+03 -.997E+01 -.702E+02 -.144E+03 0.962E+01 -.122E+01 0.222E+01 0.138E+00 -.307E-03 -.267E-03 0.170E-03
0.115E+03 0.189E+03 -.609E+02 -.115E+03 -.192E+03 0.624E+02 -.101E+01 0.105E+01 -.160E+01 -.275E-03 -.388E-03 0.351E-04
0.748E+02 -.839E+02 -.449E+02 -.783E+02 0.839E+02 0.423E+02 0.273E+01 0.107E+01 0.293E+01 -.162E-03 0.101E-03 0.433E-03
0.286E+02 -.628E+02 -.713E+02 -.293E+02 0.623E+02 0.705E+02 -.456E+00 0.136E+00 0.424E+00 -.105E-03 0.117E-03 0.425E-03
0.860E+02 -.165E+03 -.131E+02 -.875E+02 0.164E+03 0.114E+02 0.665E+00 -.542E+00 0.323E+00 -.180E-03 0.476E-04 0.306E-03
0.399E+02 -.719E+02 0.280E+02 -.410E+02 0.691E+02 -.305E+02 0.191E+01 0.319E+01 0.321E+01 -.161E-03 -.308E-03 0.238E-03
0.113E+03 -.247E+03 -.460E+02 -.114E+03 0.249E+03 0.464E+02 0.124E+01 -.220E+01 -.296E-02 -.281E-03 0.378E-03 0.915E-04
0.122E+03 -.206E+03 -.148E+03 -.120E+03 0.206E+03 0.150E+03 0.760E+00 -.162E+01 -.795E+00 -.246E-03 0.370E-03 0.160E-03
0.449E+02 -.327E+02 -.208E+03 -.459E+02 0.328E+02 0.211E+03 -.112E+01 0.444E+00 -.115E+01 -.135E-03 0.241E-03 0.197E-03
0.105E+02 0.199E+02 -.161E+03 -.949E+01 -.221E+02 0.162E+03 -.247E+01 0.231E+01 -.699E+00 -.648E-04 0.266E-03 0.327E-03
0.523E+02 -.326E+02 -.168E+03 -.487E+02 0.296E+02 0.171E+03 -.934E+00 -.101E+01 -.448E+01 -.212E-03 0.211E-03 0.926E-04
0.881E+02 -.178E+03 -.143E+03 -.861E+02 0.179E+03 0.146E+03 -.396E+01 -.696E+00 -.326E+01 -.294E-03 0.460E-03 0.146E-03
0.979E+02 -.151E+03 -.914E+02 -.101E+03 0.148E+03 0.877E+02 0.243E+01 0.290E+01 0.437E+01 -.218E-03 0.105E-03 -.309E-04
0.223E+03 -.199E+03 -.166E+03 -.224E+03 0.200E+03 0.168E+03 0.158E+01 -.731E+00 -.701E+00 -.179E-03 0.668E-04 0.165E-03
0.289E+03 -.146E+03 -.129E+03 -.292E+03 0.147E+03 0.130E+03 0.292E+01 -.141E+01 -.134E+01 -.487E-04 -.378E-04 -.591E-05
0.155E+03 -.664E+02 -.803E+02 -.155E+03 0.655E+02 0.864E+02 0.502E+00 -.559E+00 -.567E+01 -.215E-03 0.102E-03 -.330E-03
-.689E+02 -.151E+03 0.262E+02 0.714E+02 0.150E+03 -.232E+02 -.309E+01 -.332E+00 -.440E+01 -.490E-03 0.429E-03 -.306E-03
-.119E+03 -.180E+03 0.603E+02 0.122E+03 0.183E+03 -.602E+02 -.511E+01 -.219E+01 -.787E+00 -.185E-03 0.335E-03 -.155E-03
0.331E+02 -.680E+00 0.314E+02 -.339E+02 -.264E+01 -.364E+02 0.101E+01 0.269E+01 0.420E+01 0.221E-03 0.400E-03 0.380E-03
0.161E+03 -.908E+02 -.771E+02 -.162E+03 0.920E+02 0.785E+02 0.614E+01 0.177E+01 -.137E+01 0.369E-03 0.402E-03 0.455E-03
-.159E+02 -.181E+03 -.573E+01 0.132E+02 0.183E+03 0.412E+01 0.253E+01 0.793E+00 -.523E+00 0.570E-03 0.432E-03 0.179E-04
-.163E+03 -.132E+03 0.756E+02 0.164E+03 0.133E+03 -.714E+02 -.197E+01 -.338E+00 -.599E+01 0.437E-03 0.169E-03 -.393E-03
-.289E+03 -.944E+02 0.128E+03 0.292E+03 0.954E+02 -.127E+03 -.300E+01 -.160E+01 0.161E+01 0.109E-03 0.252E-03 -.219E-03
-.210E+03 -.123E+02 0.155E+03 0.214E+03 0.110E+02 -.155E+03 -.381E+01 0.491E-01 -.129E+01 -.690E-04 0.388E-03 0.236E-03
-.243E+03 0.469E+02 0.908E+02 0.252E+03 -.478E+02 -.102E+03 -.658E+01 0.177E+01 0.655E+01 0.622E-03 -.434E-03 -.373E-03
-.148E+03 0.674E+02 0.723E+02 0.148E+03 -.662E+02 -.724E+02 0.884E+00 -.240E+00 0.656E+01 0.435E-03 -.533E-03 -.249E-03
-.148E+03 -.414E+02 -.636E+01 0.150E+03 0.425E+02 0.486E+01 -.187E+01 -.194E+01 -.806E+00 -.516E-04 -.347E-03 -.772E-04
-.171E+03 -.720E+02 0.665E+02 0.178E+03 0.751E+02 -.730E+02 -.113E+01 0.103E+01 0.415E+01 -.460E-04 -.176E-03 -.113E-03
-.112E+03 -.386E+02 -.777E+02 0.115E+03 0.409E+02 0.766E+02 -.161E+01 -.115E+01 -.638E+00 -.303E-03 -.342E-03 0.236E-03
-.464E+02 0.650E+02 -.156E+03 0.460E+02 -.648E+02 0.162E+03 -.249E+01 -.198E+01 0.261E+00 -.261E-03 -.558E-03 0.509E-03
-.280E+02 0.167E+03 -.303E+02 0.292E+02 -.167E+03 0.301E+02 0.422E+00 0.210E+00 -.432E+00 0.224E-03 -.839E-03 0.356E-03
-.740E+02 0.230E+03 0.456E+02 0.707E+02 -.236E+03 -.462E+02 0.262E+01 0.401E+01 0.105E+01 0.566E-03 -.902E-03 -.619E-04
-.123E+02 0.204E+03 -.873E+02 0.119E+02 -.204E+03 0.920E+02 0.901E-01 -.513E+00 -.477E+01 0.170E-03 -.103E-02 0.485E-03
0.314E+02 0.169E+03 -.100E+03 -.329E+02 -.170E+03 0.103E+03 0.154E+01 0.223E+01 -.609E+01 -.475E-03 -.349E-03 0.486E-03
-.656E+02 0.297E+03 -.757E+02 0.641E+02 -.300E+03 0.708E+02 0.168E+01 0.168E+01 0.502E+01 -.356E-03 -.368E-03 0.398E-03
0.766E+02 0.272E+03 -.111E+03 -.795E+02 -.273E+03 0.112E+03 0.320E+01 0.281E+00 -.135E+01 0.135E-03 -.413E-03 0.517E-03
0.209E+02 0.260E+03 -.912E+02 -.225E+02 -.262E+03 0.916E+02 0.168E+01 0.732E+00 -.621E+00 0.202E-03 -.340E-03 0.303E-03
-.195E+03 0.237E+03 -.380E+02 0.196E+03 -.237E+03 0.469E+02 -.130E+01 -.185E+01 -.776E+01 0.894E-06 -.340E-03 -.169E-03
-.336E+03 0.226E+03 0.113E+03 0.338E+03 -.226E+03 -.115E+03 -.177E+01 -.164E+01 0.295E+01 -.453E-03 -.401E-04 -.114E-03
-.231E+03 0.352E+03 0.104E+02 0.233E+03 -.358E+03 -.916E+01 -.180E+01 0.564E+01 -.237E+00 -.694E-03 0.199E-04 0.912E-04
-.728E+02 0.159E+03 -.535E+01 0.645E+02 -.157E+03 -.616E+00 0.715E+01 -.180E+01 -.270E+01 0.936E-03 -.425E-03 -.166E-03
0.647E+02 0.119E+03 -.173E+03 -.695E+02 -.122E+03 0.176E+03 0.120E+01 0.162E+01 -.145E+01 0.836E-03 -.413E-03 0.513E-03
0.658E+02 -.969E+02 -.196E+03 -.666E+02 0.103E+03 0.200E+03 -.187E+01 -.566E+01 -.547E+01 0.332E-03 0.442E-03 0.334E-03
0.947E+01 -.798E+02 -.728E+02 -.817E+01 0.796E+02 0.777E+02 -.884E+00 -.116E+01 -.505E+01 0.429E-03 0.384E-03 -.637E-03
-.802E+02 -.173E+03 0.286E+02 0.802E+02 0.180E+03 -.262E+02 0.322E-01 -.103E+02 -.252E+01 0.856E-03 -.197E-04 -.643E-03
-.258E+03 0.882E+02 -.274E+02 0.262E+03 -.892E+02 0.374E+02 -.801E+01 -.127E+01 -.743E+01 0.833E-03 -.332E-03 -.751E-03
0.379E+02 -.586E+02 0.760E+02 -.427E+02 0.583E+02 -.777E+02 0.405E+01 -.222E+01 0.254E+01 0.430E-03 0.309E-03 -.379E-03
0.141E+03 -.457E+02 0.781E+02 -.144E+03 0.451E+02 -.803E+02 0.520E-01 0.101E+01 0.434E+00 0.136E-03 0.293E-03 -.331E-03
0.288E+03 0.109E+03 0.939E+01 -.291E+03 -.110E+03 -.116E+02 0.183E+01 0.148E+01 -.443E+00 -.222E-03 -.126E-03 -.262E-03
0.205E+03 0.813E+02 0.396E+02 -.206E+03 -.776E+02 -.457E+02 0.184E+01 -.271E+01 0.319E+01 -.287E-03 -.383E-03 -.873E-04
0.285E+03 0.189E+03 -.900E+02 -.287E+03 -.191E+03 0.909E+02 0.220E+01 0.143E+01 -.132E+01 -.367E-03 -.242E-03 -.867E-04
0.133E+03 0.166E+03 -.727E+02 -.133E+03 -.166E+03 0.733E+02 0.267E+00 0.122E+01 -.773E+00 -.157E-03 -.754E-04 0.691E-04
0.573E+02 0.330E+02 0.229E+02 -.574E+02 -.335E+02 -.213E+02 0.308E+00 -.682E+00 0.346E+00 0.553E-04 0.180E-03 0.498E-04
0.517E+02 -.910E+02 0.106E+03 -.508E+02 0.934E+02 -.108E+03 -.677E+00 -.283E+01 0.242E+01 0.540E-04 0.370E-03 -.760E-04
-.302E+02 0.876E+02 0.365E+02 0.314E+02 -.887E+02 -.326E+02 -.230E+01 0.329E+00 -.423E+01 0.382E-04 0.257E-03 0.420E-04
-.810E+01 0.185E+03 -.758E+02 0.116E+02 -.183E+03 0.791E+02 -.281E+01 -.108E+01 -.339E+01 -.429E-03 -.276E-03 0.260E-03
-.127E+03 0.163E+03 0.766E+02 0.124E+03 -.162E+03 -.802E+02 0.515E+01 0.128E-01 0.248E+01 -.275E-03 0.192E-03 0.243E-03
-.156E+03 0.368E+03 -.408E+02 0.156E+03 -.372E+03 0.429E+02 -.138E+01 0.221E+01 -.289E+01 -.482E-03 -.212E-03 0.660E-03
-.195E+03 0.349E+03 0.109E+02 0.196E+03 -.352E+03 -.122E+02 0.119E+01 0.331E+01 -.859E+00 -.615E-03 -.247E-03 0.391E-03
-.273E+03 0.102E+03 0.204E+02 0.282E+03 -.104E+03 -.109E+02 -.351E+01 0.266E+00 -.476E+01 -.636E-03 0.185E-03 -.309E-03
-.320E+03 0.208E+02 0.240E+03 0.323E+03 -.238E+02 -.242E+03 -.222E+01 0.234E+01 0.189E+01 -.366E-03 0.631E-03 -.127E-04
-.250E+03 0.105E+02 0.146E+03 0.252E+03 -.948E+01 -.145E+03 -.116E+01 -.266E+01 -.763E+00 -.172E-03 0.501E-03 0.246E-03
-.326E+02 -.126E+03 0.698E+02 0.312E+02 0.126E+03 -.714E+02 -.186E+00 0.208E+01 0.496E+01 -.842E-04 0.289E-04 -.502E-05
-.263E+03 -.134E+03 0.145E+03 0.263E+03 0.140E+03 -.147E+03 -.285E+01 -.527E-01 0.510E-01 -.957E-04 0.302E-03 -.145E-03
-.187E+03 -.823E+02 0.144E+03 0.188E+03 0.812E+02 -.144E+03 -.295E+01 -.341E+01 0.262E+01 0.506E-03 0.130E-03 -.161E-03
-.831E+01 -.778E+01 0.577E+02 0.109E+02 0.415E+01 -.548E+02 -.412E+00 0.485E+01 -.407E+01 0.417E-03 -.142E-03 0.763E-04
0.216E+03 -.854E+02 -.170E+02 -.219E+03 0.851E+02 0.175E+02 0.357E+01 -.114E+01 0.701E-01 0.114E-03 -.130E-03 0.131E-03
0.232E+03 -.132E+03 -.242E+02 -.238E+03 0.134E+03 0.256E+02 0.652E+01 0.217E+01 -.268E+01 0.304E-03 -.218E-04 0.547E-04
-.367E+02 0.266E+00 0.192E+03 0.290E+02 0.168E+01 -.194E+03 0.250E+01 -.281E+01 0.179E+01 0.420E-03 0.399E-04 -.303E-03
-.132E+03 0.816E+01 0.238E+03 0.131E+03 -.754E+01 -.241E+03 -.745E+00 0.122E+00 0.339E+00 0.259E-03 -.143E-03 -.316E-03
0.491E+02 0.102E+03 0.192E+03 -.496E+02 -.102E+03 -.194E+03 0.186E+01 0.514E+00 -.218E+00 0.132E-03 -.947E-04 -.340E-03
0.438E+02 0.401E+02 0.979E+02 -.429E+02 -.367E+02 -.101E+03 0.504E+00 -.386E+01 0.209E+01 -.583E-04 0.995E-04 -.148E-03
0.879E+02 0.146E+03 0.187E+03 -.917E+02 -.147E+03 -.187E+03 0.386E+01 0.947E+00 -.718E+00 0.789E-04 -.288E-03 -.520E-03
0.163E+02 0.160E+03 0.179E+03 -.153E+02 -.163E+03 -.178E+03 0.157E+01 0.199E+00 -.908E-02 0.256E-03 -.460E-03 -.867E-03
-.161E+03 0.123E+03 0.166E+03 0.161E+03 -.125E+03 -.166E+03 -.832E+00 -.851E-02 -.336E+00 0.326E-03 -.255E-03 -.944E-03
-.251E+03 0.251E+02 0.188E+03 0.253E+03 -.249E+02 -.189E+03 -.273E+01 -.196E+01 0.755E+00 0.182E-03 -.116E-03 -.552E-03
-.115E+03 0.255E+03 0.138E+03 0.114E+03 -.259E+03 -.136E+03 -.445E+00 0.354E+01 -.256E+01 0.665E-03 -.398E-03 -.116E-02
0.139E+02 0.181E+03 0.166E+03 -.113E+02 -.182E+03 -.165E+03 -.240E+01 0.312E+01 -.236E+01 0.351E-03 -.709E-03 -.967E-03
0.488E+02 0.279E+03 0.201E+03 -.519E+02 -.276E+03 -.204E+03 0.215E+01 -.352E+01 0.254E+01 0.708E-03 -.792E-03 -.795E-03
0.201E+03 0.334E+03 0.170E+03 -.203E+03 -.336E+03 -.169E+03 0.236E+01 0.151E+01 -.615E+00 0.280E-03 -.747E-03 -.590E-03
0.221E+03 0.304E+03 0.192E+03 -.223E+03 -.306E+03 -.194E+03 0.265E+01 0.622E+00 0.560E+00 0.199E-03 -.531E-03 -.350E-03
0.406E+02 0.175E+03 0.166E+03 -.381E+02 -.182E+03 -.163E+03 -.231E+01 0.548E+01 -.488E+01 0.487E-03 -.451E-03 -.120E-03
-.112E+03 0.432E+02 0.211E+03 0.115E+03 -.425E+02 -.213E+03 -.225E+01 -.218E+01 0.161E+01 0.668E-03 -.162E-03 -.338E-03
-.625E+02 0.188E+03 0.193E+03 0.656E+02 -.187E+03 -.192E+03 -.330E+01 -.957E+00 -.113E+01 0.813E-03 -.600E-03 -.457E-03
0.466E+02 0.242E+02 0.162E+03 -.461E+02 -.267E+02 -.172E+03 -.107E+00 0.166E+01 0.817E+01 0.390E-03 -.137E-03 -.273E-03
0.801E+02 -.986E+02 0.119E+03 -.824E+02 0.101E+03 -.119E+03 0.259E+01 -.261E+01 0.818E+00 0.352E-03 0.138E-03 -.427E-04
0.123E+03 -.106E+03 0.115E+03 -.124E+03 0.107E+03 -.116E+03 0.380E+00 -.107E+00 0.105E+01 0.445E-03 0.198E-03 0.175E-03
0.782E+02 0.159E+02 0.605E+02 -.782E+02 -.161E+02 -.612E+02 -.140E+00 0.420E+00 0.666E+00 0.336E-03 0.590E-04 0.255E-03
0.343E+02 0.168E+03 0.364E+01 -.334E+02 -.170E+03 -.421E+01 -.888E+00 0.106E+01 0.229E+00 0.381E-03 -.207E-03 0.360E-03
0.141E+02 0.178E+03 0.211E+02 -.122E+02 -.180E+03 -.205E+02 -.160E+01 0.153E+01 -.127E+01 0.467E-03 -.376E-03 0.102E-03
0.130E+03 0.197E+03 -.301E+03 -.133E+03 -.198E+03 0.304E+03 0.894E+00 0.200E+01 -.335E+01 0.617E-03 -.631E-03 0.397E-03
0.195E+03 -.209E+03 -.288E+03 -.186E+03 0.208E+03 0.304E+03 -.113E+02 -.511E+00 -.154E+02 -.261E-03 0.687E-03 0.258E-03
-.199E+03 -.223E+03 0.767E+02 0.206E+03 0.223E+03 -.801E+02 -.443E+01 0.705E+00 0.605E+00 0.216E-04 0.476E-03 -.165E-03
-.574E+02 -.191E+03 -.121E+03 0.606E+02 0.190E+03 0.120E+03 -.309E+01 0.137E+01 0.177E+01 0.347E-03 0.338E-03 0.240E-03
0.498E+02 -.111E+03 -.518E+02 -.522E+02 0.114E+03 0.526E+02 0.173E+01 -.236E+01 -.103E+01 -.228E-03 -.415E-03 0.476E-03
0.149E+03 -.133E+03 -.131E+03 -.151E+03 0.136E+03 0.133E+03 0.143E+01 -.172E+01 0.122E+01 -.303E-03 0.106E-03 0.181E-03
-.184E+03 -.156E+03 -.190E+02 0.170E+03 0.155E+03 0.253E+02 0.685E+01 -.316E+01 -.226E+01 0.366E-03 -.689E-04 -.351E-03
0.449E+01 0.242E+03 -.584E+02 -.438E+01 -.237E+03 0.539E+02 0.144E+01 -.438E+01 0.245E+01 -.443E-03 -.746E-03 0.513E-03
0.709E+02 0.702E+02 0.336E+02 -.711E+02 -.817E+02 -.393E+02 -.635E+00 0.104E+02 0.663E+01 0.502E-03 0.120E-03 -.466E-03
-.734E+02 0.243E+03 0.524E+02 0.775E+02 -.244E+03 -.509E+02 -.255E+01 0.138E+01 -.940E+00 -.205E-03 0.973E-04 0.139E-03
-.681E+01 0.552E+02 0.129E+03 0.454E+01 -.514E+02 -.132E+03 0.814E+00 -.235E+01 0.544E+00 0.413E-03 0.544E-04 -.264E-03
0.275E+01 0.291E+03 0.241E+03 -.302E+01 -.294E+03 -.239E+03 0.374E+00 0.125E+01 -.205E+01 0.835E-03 -.971E-03 -.132E-02
-.302E+03 -.467E+03 0.991E+02 0.344E+03 0.481E+03 -.108E+03 -.420E+02 -.132E+02 0.851E+01 0.570E-03 0.125E-02 -.349E-03
-.115E+03 0.168E+03 -.413E+03 0.160E+03 -.188E+03 0.420E+03 -.469E+02 0.217E+02 -.619E+01 0.345E-03 -.534E-03 0.956E-03
0.324E+03 0.794E+02 -.225E+03 -.368E+03 -.691E+02 0.250E+03 0.460E+02 -.111E+02 -.257E+02 0.104E-02 -.875E-03 0.584E-03
0.762E+02 0.371E+03 0.163E+02 -.552E+02 -.393E+03 -.387E+02 -.248E+02 0.210E+02 0.217E+02 0.385E-03 -.969E-03 -.899E-03
0.441E+03 -.184E+03 -.105E+03 -.476E+03 0.209E+03 0.101E+03 0.395E+02 -.277E+02 0.482E+01 0.456E-03 0.833E-03 -.569E-03
0.135E+03 0.189E+02 -.874E+02 -.137E+03 0.176E+02 0.956E+02 0.247E+01 -.345E+02 -.840E+01 -.150E-03 -.879E-03 0.743E-05
-.276E+03 -.118E+03 0.246E+03 0.322E+03 0.122E+03 -.279E+03 -.454E+02 -.423E+01 0.325E+02 0.111E-03 0.312E-04 -.645E-03
-.576E+02 -.380E+03 -.150E+03 0.423E+02 0.381E+03 0.196E+03 0.157E+02 0.119E+01 -.445E+02 -.106E-04 0.496E-03 -.566E-04
-.382E+03 -.349E+03 0.197E+03 0.403E+03 0.380E+03 -.250E+03 -.199E+02 -.275E+02 0.489E+02 0.327E-03 -.551E-03 -.632E-04
0.321E+03 -.169E+03 -.369E+03 -.361E+03 0.154E+03 0.403E+03 0.404E+02 0.149E+02 -.339E+02 -.228E-03 0.103E-02 0.796E-03
0.340E+03 0.777E+02 -.122E+03 -.352E+03 -.980E+02 0.131E+03 0.151E+02 0.236E+02 -.893E+01 0.163E-03 0.332E-03 0.122E-03
-.720E+02 0.107E+02 -.205E+03 0.111E+03 -.456E+02 0.216E+03 -.390E+02 0.350E+02 -.105E+02 -.287E-03 0.510E-03 0.508E-03
0.169E+03 -.349E+03 -.982E+01 -.191E+03 0.396E+03 0.253E+02 0.233E+02 -.482E+02 -.157E+02 -.258E-03 -.734E-03 -.201E-03
-.795E+02 0.907E+02 -.107E+03 0.103E+03 -.124E+03 0.947E+02 -.269E+02 0.376E+02 0.143E+02 -.301E-03 0.247E-03 0.901E-05
0.366E+03 -.438E+03 -.121E+03 -.409E+03 0.468E+03 0.114E+03 0.446E+02 -.312E+02 0.736E+01 -.102E-02 0.179E-02 0.771E-04
-.481E+03 0.389E+03 0.119E+03 0.522E+03 -.414E+03 -.147E+03 -.382E+02 0.227E+02 0.301E+02 0.905E-03 -.658E-03 -.318E-03
-.164E+03 0.301E+03 0.128E+03 0.147E+03 -.334E+03 -.142E+03 0.191E+02 0.349E+02 0.163E+02 0.133E-02 -.707E-03 -.914E-03
-.344E+03 -.262E+03 -.929E+02 0.380E+03 0.295E+03 0.106E+03 -.366E+02 -.336E+02 -.138E+02 -.237E-03 0.494E-04 0.955E-04
0.140E+03 0.554E+03 -.518E+02 -.178E+03 -.593E+03 0.444E+02 0.371E+02 0.387E+02 0.776E+01 0.773E-03 -.204E-02 0.103E-02
-.115E+03 -.421E+02 -.198E+03 0.145E+03 0.773E+02 0.194E+03 -.314E+02 -.354E+02 0.509E+01 -.726E-03 0.310E-03 0.580E-03
-.277E+03 0.171E+03 0.270E+03 0.251E+03 -.169E+03 -.310E+03 0.264E+02 -.103E+01 0.381E+02 -.110E-02 0.452E-03 -.502E-03
-.342E+03 -.372E+03 0.244E+03 0.382E+03 0.399E+03 -.262E+03 -.401E+02 -.272E+02 0.178E+02 0.107E-02 0.472E-03 -.655E-03
0.561E+03 0.397E+03 -.548E+02 -.589E+03 -.436E+03 0.848E+02 0.283E+02 0.373E+02 -.287E+02 -.717E-03 -.724E-03 -.279E-03
-.165E+03 -.133E+03 0.352E+03 0.181E+03 0.169E+03 -.388E+03 -.162E+02 -.369E+02 0.352E+02 0.157E-03 0.709E-03 -.105E-03
0.156E+03 0.507E+03 -.209E+03 -.195E+03 -.542E+03 0.224E+03 0.393E+02 0.351E+02 -.155E+02 -.148E-02 -.104E-02 0.581E-03
0.356E+02 -.729E+02 0.249E+03 -.475E+02 0.110E+03 -.237E+03 0.118E+02 -.365E+02 -.118E+02 0.612E-03 -.112E-03 -.302E-03
-.444E+03 -.735E+01 0.319E+03 0.509E+03 0.674E+01 -.327E+03 -.605E+02 -.641E+00 0.579E+01 0.859E-03 -.524E-03 -.254E-03
0.396E+03 0.206E+03 -.734E+02 -.441E+03 -.234E+03 0.919E+02 0.450E+02 0.276E+02 -.183E+02 -.238E-03 0.238E-04 0.164E-03
-.554E+03 0.268E+03 0.264E+03 0.599E+03 -.240E+03 -.278E+03 -.452E+02 -.277E+02 0.135E+02 0.113E-02 -.401E-03 -.174E-02
0.408E+03 0.243E+03 0.278E+03 -.463E+03 -.247E+03 -.281E+03 0.557E+02 0.461E+01 0.289E+01 0.279E-03 -.966E-03 -.107E-02
0.799E+02 -.100E+02 -.182E+02 -.845E+02 0.120E+02 0.196E+02 0.506E+01 -.207E+01 -.150E+01 0.105E-03 -.316E-04 -.594E-05
-.361E+02 0.176E+02 -.108E+02 0.408E+02 -.193E+02 0.914E+01 -.495E+01 0.256E+01 0.209E+01 0.652E-04 -.986E-04 0.729E-04
0.116E+03 -.123E+02 -.343E+02 -.122E+03 0.107E+02 0.347E+02 0.580E+01 0.234E+01 0.419E-01 -.896E-04 0.116E-03 0.110E-05
0.656E+02 -.395E+02 0.351E+01 -.696E+02 0.406E+02 -.644E+01 0.407E+01 -.165E+01 0.398E+01 0.146E-05 0.135E-03 -.541E-05
-.784E+02 -.853E+02 0.229E+01 0.853E+02 0.870E+02 -.318E+01 -.615E+01 -.106E+01 0.915E+00 0.768E-04 0.939E-04 -.597E-04
-.201E+02 -.669E+02 -.646E+02 0.242E+02 0.664E+02 0.697E+02 -.380E+01 0.255E+01 -.355E+01 0.509E-04 0.202E-03 -.223E-05
-.689E+02 -.386E+02 0.386E+02 0.744E+02 0.378E+02 -.407E+02 -.540E+01 0.819E+00 0.203E+01 0.906E-04 0.219E-03 0.262E-04
-.425E+02 -.326E+02 0.676E+02 0.438E+02 0.332E+02 -.732E+02 -.105E+01 -.647E+00 0.571E+01 0.602E-04 0.138E-03 -.370E-05
0.123E+02 -.525E+02 -.222E+02 -.177E+02 0.534E+02 0.238E+02 0.574E+01 -.535E+00 -.189E+01 0.263E-04 0.101E-03 0.195E-04
0.110E+02 -.451E+02 -.370E+02 -.124E+02 0.456E+02 0.418E+02 0.127E+01 0.341E+00 -.565E+01 0.236E-04 0.135E-03 0.520E-05
0.395E+02 -.672E+02 -.341E+02 -.433E+02 0.666E+02 0.387E+02 0.366E+01 0.153E+01 -.488E+01 -.565E-04 0.145E-03 0.590E-05
-.523E+02 -.320E+02 0.563E+02 0.554E+02 0.334E+02 -.607E+02 -.323E+01 -.143E+01 0.451E+01 -.455E-05 -.170E-03 -.123E-03
0.438E+02 0.246E+02 -.843E+02 -.440E+02 -.290E+02 0.893E+02 -.294E-01 0.416E+01 -.461E+01 -.606E-05 0.544E-04 0.148E-03
0.633E+02 0.537E+02 -.699E+02 -.674E+02 -.553E+02 0.721E+02 0.467E+01 0.107E+01 -.303E+01 -.301E-04 -.644E-04 0.955E-04
-.206E+02 -.287E+02 0.240E+02 0.207E+02 0.325E+02 -.287E+02 0.249E+00 -.292E+01 0.533E+01 0.976E-04 -.612E-04 -.607E-04
-.819E+02 -.463E+02 0.202E+02 0.862E+02 0.480E+02 -.218E+02 -.454E+01 -.444E+00 0.324E+01 0.620E-04 -.230E-04 -.547E-05
0.739E+02 -.252E+02 0.132E+01 -.748E+02 0.310E+02 -.319E+00 0.774E+00 -.580E+01 -.107E+01 -.297E-05 -.180E-03 -.524E-04
0.722E+02 -.429E+02 0.122E+02 -.768E+02 0.458E+02 -.138E+02 0.492E+01 -.279E+01 0.154E+01 0.349E-04 -.159E-03 -.378E-04
-.107E+01 0.532E+02 -.862E+01 0.190E+01 -.589E+02 0.724E+01 -.792E+00 0.571E+01 0.148E+01 -.872E-04 0.248E-04 0.601E-04
0.127E+02 0.628E+02 -.269E+02 -.941E+01 -.658E+02 0.290E+02 -.438E+01 0.295E+01 -.196E+01 -.884E-04 -.461E-04 0.816E-06
0.463E+02 -.791E+02 -.150E+01 -.502E+02 0.838E+02 0.198E+01 0.395E+01 -.438E+01 -.460E+00 -.134E-03 0.156E-03 -.752E-04
-.887E+01 0.334E+02 -.342E+02 0.120E+02 -.379E+02 0.339E+02 -.363E+01 0.443E+01 0.717E+00 -.348E-04 0.109E-03 0.556E-04
0.758E+02 -.664E+02 -.603E+02 -.794E+02 0.701E+02 0.647E+02 0.318E+01 -.351E+01 -.391E+01 -.816E-04 0.748E-04 0.799E-04
0.104E+03 -.300E+02 -.243E+02 -.112E+03 0.292E+02 0.246E+02 0.642E+01 0.987E+00 0.225E+00 0.120E-04 0.580E-05 0.192E-04
-.749E+02 -.299E+02 0.563E+02 0.749E+02 0.306E+02 -.574E+02 -.196E+01 0.734E+00 0.324E+01 -.162E-03 0.130E-03 -.968E-04
-.787E+02 -.373E+02 0.324E+02 0.860E+02 0.383E+02 -.333E+02 -.651E+01 -.175E+00 0.951E+00 -.362E-04 0.127E-03 -.452E-04
0.818E+02 -.126E+02 -.562E+02 -.905E+02 0.104E+02 0.607E+02 0.604E+01 0.219E+01 -.337E+01 0.616E-04 0.876E-04 0.148E-03
0.186E+02 -.536E+02 -.663E+01 -.222E+02 0.542E+02 0.471E+01 0.454E+01 0.125E+01 0.306E+01 0.197E-03 0.143E-03 -.500E-04
-.105E+03 -.321E+02 0.365E+02 0.114E+03 0.358E+02 -.408E+02 -.584E+01 -.265E+01 0.314E+01 0.706E-05 0.101E-03 -.702E-04
-.111E+03 -.801E+01 0.508E+02 0.116E+03 0.768E+01 -.496E+02 -.531E+01 -.131E+01 -.300E+01 -.121E-03 0.132E-03 0.975E-05
-.338E+02 -.269E+02 -.370E+02 0.379E+02 0.303E+02 0.364E+02 -.424E+01 -.377E+01 0.553E+00 -.123E-03 -.427E-04 0.738E-04
-.798E+00 0.987E+02 0.404E+02 -.202E+01 -.103E+03 -.411E+02 0.432E+01 0.399E+01 -.390E+00 0.203E-03 -.304E-03 -.939E-04
0.497E+02 0.652E+02 -.360E+02 -.553E+02 -.667E+02 0.406E+02 0.479E+01 0.118E+01 -.427E+01 0.105E-03 -.128E-03 0.163E-03
0.330E+02 0.680E+02 -.244E+02 -.376E+02 -.716E+02 0.227E+02 0.479E+01 0.299E+01 0.190E+01 0.117E-03 -.578E-04 0.898E-04
-.114E+03 0.308E+02 0.593E+02 0.119E+03 -.287E+02 -.635E+02 -.472E+01 -.205E+01 0.349E+01 -.175E-03 0.138E-04 -.973E-04
-.112E+03 0.880E+02 0.197E+02 0.117E+03 -.910E+02 -.188E+02 -.424E+01 -.175E+01 -.770E+00 -.229E-03 0.471E-04 0.131E-04
0.304E+02 0.294E+02 -.828E+02 -.318E+02 -.312E+02 0.910E+02 0.478E+00 0.124E+01 -.653E+01 0.120E-03 -.592E-04 0.160E-03
0.382E+02 -.542E+02 -.894E+02 -.414E+02 0.581E+02 0.933E+02 0.465E+01 -.200E+01 -.252E+01 -.517E-04 0.184E-03 0.186E-03
-.314E+02 -.797E+02 0.465E+02 0.317E+02 0.840E+02 -.509E+02 -.108E+01 -.377E+01 0.477E+01 0.172E-03 0.290E-04 -.121E-03
-.132E+03 0.443E+02 0.121E+02 0.139E+03 -.454E+02 -.126E+02 -.569E+01 -.737E-01 0.180E+01 0.126E-03 -.817E-04 -.155E-03
0.863E+02 0.676E+02 -.432E+02 -.898E+02 -.709E+02 0.465E+02 0.349E+01 0.313E+01 -.350E+01 -.114E-03 -.811E-04 -.352E-04
-.271E+02 -.560E+02 0.534E+02 0.298E+02 0.597E+02 -.559E+02 -.327E+01 -.416E+01 0.257E+01 0.290E-04 0.106E-03 -.105E-04
-.965E+01 0.116E+03 -.446E+02 0.900E+01 -.120E+03 0.494E+02 0.148E+01 0.367E+01 -.459E+01 -.210E-03 -.163E-03 0.204E-03
-.341E+02 0.128E+03 -.177E+02 0.326E+02 -.132E+03 0.185E+02 0.379E+01 0.425E+01 0.428E+00 -.206E-03 -.163E-03 0.151E-03
-.781E+02 -.462E+02 0.735E+02 0.796E+02 0.493E+02 -.759E+02 0.464E+00 -.405E+01 0.289E+01 -.768E-04 0.212E-03 -.573E-04
-.708E+02 -.368E+02 0.561E+02 0.764E+02 0.423E+02 -.560E+02 -.452E+01 -.468E+01 0.275E+00 -.196E-04 0.163E-03 0.109E-04
-.112E+03 -.172E+02 0.521E+02 0.118E+03 0.163E+02 -.527E+02 -.577E+01 0.151E+01 0.159E+00 -.581E-04 0.184E-03 -.748E-04
-.930E+02 -.262E+02 0.477E+02 0.102E+03 0.339E+02 -.525E+02 -.605E+01 -.453E+01 0.254E+01 0.133E-03 0.310E-04 -.638E-04
0.101E+03 -.133E+02 -.251E+02 -.110E+03 0.153E+02 0.251E+02 0.699E+01 -.940E+00 -.587E+00 0.948E-06 -.399E-05 0.268E-04
0.109E+03 -.203E+02 -.300E+02 -.113E+03 0.175E+02 0.327E+02 0.371E+01 0.396E+01 -.308E+01 0.769E-04 0.234E-04 0.665E-05
0.489E+02 0.458E+02 0.400E+02 -.539E+02 -.475E+02 -.399E+02 0.552E+01 0.164E+01 -.872E+00 -.536E-05 -.596E-04 -.812E-04
-.975E+02 -.158E+02 0.378E+02 0.103E+03 0.175E+02 -.384E+02 -.551E+01 -.176E+01 0.364E+00 0.328E-04 0.116E-04 -.138E-03
0.830E+02 0.920E+02 0.349E+02 -.872E+02 -.967E+02 -.327E+02 0.363E+01 0.458E+01 -.206E+01 0.413E-04 -.192E-03 -.150E-03
0.890E+02 0.797E+02 0.467E+02 -.947E+02 -.798E+02 -.482E+02 0.587E+01 -.323E+00 0.102E+01 0.247E-04 -.117E-03 -.385E-04
-.479E+02 -.496E+02 0.596E+02 0.512E+02 0.532E+02 -.616E+02 -.354E+01 -.427E+01 0.194E+01 0.161E-03 -.639E-05 -.474E-04
-.606E+02 0.519E+02 0.483E+02 0.658E+02 -.527E+02 -.473E+02 -.647E+01 0.347E+00 -.166E+01 0.220E-03 -.160E-03 -.110E-03
0.123E+02 -.453E+02 0.387E+02 -.160E+02 0.500E+02 -.375E+02 0.375E+01 -.453E+01 -.126E+01 0.796E-04 0.700E-04 -.166E-04
0.426E+02 -.517E+02 0.444E+02 -.451E+02 0.546E+02 -.483E+02 0.256E+01 -.295E+01 0.409E+01 0.120E-03 0.109E-03 0.179E-04
-.391E+01 0.783E+02 -.475E+01 0.692E+01 -.828E+02 0.377E+01 -.330E+01 0.460E+01 0.112E+01 0.117E-03 -.114E-03 0.156E-03
-.105E+02 0.779E+02 -.814E+01 0.134E+02 -.811E+02 0.120E+02 -.291E+01 0.298E+01 -.418E+01 0.148E-03 -.190E-03 0.146E-04
0.150E+02 0.597E+02 -.908E+02 -.151E+02 -.634E+02 0.950E+02 0.326E+00 0.445E+01 -.518E+01 0.150E-03 -.181E-03 0.203E-03
0.154E+02 0.358E+01 0.189E+02 -.148E+02 -.522E+01 -.244E+02 -.613E+00 0.161E+01 0.542E+01 0.744E-04 0.295E-04 0.815E-04
-----------------------------------------------------------------------------------------------
0.951E+01 0.364E+02 -.187E+02 -.846E-12 -.175E-11 0.217E-12 -.954E+01 -.364E+02 0.187E+02 0.196E-01 -.757E-02 -.717E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.44946 3.32395 3.77196 3.298842 -0.792516 1.139361
2.16706 4.40443 2.82855 -0.682760 1.859624 -0.682358
0.90482 4.93594 3.21997 0.637658 0.947516 -1.605668
0.41661 4.19639 4.39844 -1.902667 0.308623 0.915478
0.36107 6.03812 2.48413 -0.782471 0.051744 0.583180
1.05520 6.63268 1.40498 0.772285 -2.484347 1.823663
2.31145 6.04586 1.03151 -1.186623 -0.403598 1.360644
2.89901 4.99986 1.74902 -0.433849 -0.312793 1.010833
2.86303 6.68133 -0.07294 4.208516 -0.632391 -2.048530
0.79675 7.79529 0.65941 -3.445783 6.719510 -2.472055
2.19646 9.23841 13.68972 0.864867 3.458281 0.227131
1.29086 9.81385 12.75286 0.997944 0.563420 2.480646
1.73933 10.63328 11.63282 0.444779 0.442929 1.146954
3.04026 11.21663 11.46609 -0.523468 -0.442110 2.851752
4.05270 10.67547 12.45428 -1.630915 2.313978 -0.569192
3.68866 9.84675 13.47969 -2.890061 -0.420601 1.353641
2.48288 12.32153 9.39391 -0.820537 0.409767 -0.080575
2.75578 12.45021 8.01213 -0.068920 0.295848 0.062809
1.72898 12.79537 7.08577 -0.293041 0.250644 -0.135429
0.37185 12.98889 7.48312 0.888968 0.144004 -0.254762
0.16346 12.79952 8.84843 0.064206 0.530067 -0.320373
1.15490 12.50896 9.77574 0.082160 0.877053 -0.277639
14.01704 13.78624 5.14214 0.160229 -0.183740 0.466034
12.61003 14.06106 4.77011 -2.087081 0.281708 -0.475085
11.77267 13.74838 5.91139 -1.022799 1.576299 -4.695386
12.67216 13.38702 6.86643 0.052811 -0.493978 1.854143
10.34151 13.87683 5.81344 1.102172 0.410708 -0.261701
9.73100 14.30488 4.63626 2.314638 0.260038 -0.206370
10.53660 0.01484 3.50565 1.541402 -1.530683 3.005293
11.98519 14.55883 3.59413 -0.352908 0.167073 -0.428738
9.68606 0.59184 2.52643 -1.845186 -1.135417 3.857502
8.31592 14.47549 4.37815 -0.313543 0.662203 -1.000820
7.02605 0.97151 2.53139 -0.704811 0.864061 1.145620
5.75418 0.66389 3.13340 1.351597 -0.014817 -0.112110
4.58766 1.23113 2.69433 -0.541965 -0.295332 0.287513
4.54676 2.23712 1.69847 1.303922 -2.119535 0.353530
5.73965 2.55401 1.07748 0.473270 0.272497 1.964464
6.93390 1.87607 1.45519 1.069633 1.568999 1.050860
2.29009 2.28511 0.72005 -1.352166 -1.699964 -0.748307
1.14972 2.99574 0.27050 -0.009165 -0.659440 -0.103255
0.15951 2.32391 14.21534 -0.023874 -0.468804 -0.172000
0.30334 0.96056 13.80088 0.189172 0.252917 0.252340
1.44930 0.29179 14.32479 -1.020223 -0.418345 -0.212626
2.35305 0.93327 0.46707 -0.969244 -1.610464 -0.088457
14.23372 13.70933 12.29248 -0.802651 1.146933 0.345836
13.09213 13.50125 11.34947 -1.148459 -0.409538 -0.306051
12.20604 14.60879 11.41144 -0.910089 -1.254284 -1.335631
12.71070 0.88264 12.38235 0.878433 0.425814 0.699832
11.00829 14.61969 10.59410 0.012950 -0.142252 0.398883
10.69927 13.54987 9.71454 2.317987 -1.372860 1.409935
11.66757 12.44156 9.65885 -2.138827 0.494664 1.495968
12.82180 12.37911 10.50710 -1.511282 0.077397 0.446910
11.23789 11.62699 8.43522 2.710209 -4.037004 -1.362861
9.68548 13.34806 8.66823 -1.969741 0.177953 -0.090657
9.34649 11.61612 6.67299 -0.496949 -0.231189 0.615145
7.92154 11.48132 6.59604 -0.085957 0.743362 1.674401
7.23031 10.66152 5.74589 0.603948 -0.456130 -0.233255
7.90998 9.91402 4.79709 -0.218933 -1.452332 0.423963
9.29230 10.33976 4.70407 -0.554664 -0.789025 -1.397920
10.01883 11.23611 5.55075 -2.000271 0.706530 -0.645408
7.44310 8.90320 2.40077 0.235724 -0.628840 -0.815456
6.30743 8.61038 1.66749 5.853694 2.980722 0.092023
6.57519 8.67272 0.29740 -0.215356 2.837076 -2.130203
7.72747 8.95278 14.17494 -1.570755 0.826828 -1.721817
8.76880 9.36171 0.22269 -0.136103 -0.599797 2.185464
8.69401 9.23548 1.58860 -0.562592 -1.169837 -1.575398
7.21432 7.63251 11.81371 2.646610 0.915857 -4.436115
7.46647 7.71084 10.39416 0.763925 0.969221 6.472669
8.48860 8.73696 10.44428 -0.446318 -0.827118 -2.300406
8.75867 9.32726 11.75969 5.413805 4.070681 -2.346566
9.02477 8.94203 9.22107 1.503693 1.118931 -1.675223
8.56120 8.23355 8.04287 -2.864383 -1.799443 6.191205
7.52439 7.25907 8.16051 1.565163 0.879923 -0.579324
7.04513 6.96327 9.32352 -0.650921 -2.116241 0.492954
7.15423 6.64424 6.91544 -0.323038 -0.208683 -0.075413
8.82204 8.26419 6.78564 0.031345 1.686276 -3.313707
8.06763 6.75426 4.57454 0.262188 -1.074075 0.060424
6.96893 6.12255 4.04962 0.303282 -0.716615 0.083358
6.90070 5.78990 2.72488 0.025477 -0.819807 -0.215383
7.92834 6.11668 1.82969 -0.040196 -1.736220 1.070695
9.08541 6.64577 2.22469 -0.128735 -1.517936 0.906002
9.15728 6.88932 3.60053 0.290141 -0.097383 1.013876
6.60931 6.47998 0.21769 -1.101670 0.839489 -8.658973
5.45619 6.76466 0.71528 -3.615281 -1.983201 1.246257
4.42772 7.55869 0.18738 -2.682468 0.363055 -1.111842
4.30161 7.96783 13.26446 0.413431 -1.381540 -0.103221
5.66033 8.06287 12.81270 0.050559 -2.572297 -0.076767
6.86232 7.11429 13.52075 -4.044294 -2.287090 2.582312
3.38599 8.89866 11.07381 -0.798425 -2.471031 0.808520
1.99563 8.96774 10.63834 -2.314194 0.445803 -1.708313
1.14548 8.06117 11.36868 -0.708869 0.828967 -2.693725
1.85651 7.47669 12.43153 0.830805 1.015361 -2.896427
14.51460 7.81133 10.96003 0.044757 -0.101522 -0.472251
14.09542 8.27718 9.70453 0.664540 0.933003 -0.164233
0.19860 9.23849 8.94952 0.248292 -1.197295 1.935304
1.46071 9.58632 9.39991 0.221087 -0.501185 0.382943
14.25325 9.58789 7.72300 -1.107700 -0.809762 -0.310450
12.91272 7.95539 8.90307 0.676977 0.122223 -0.080940
12.17690 8.64918 6.58830 1.717196 0.354975 -1.062716
11.29856 7.61770 6.51042 -0.686089 -1.698973 -0.742099
10.31513 7.61559 5.52942 2.065069 0.094894 -2.080387
10.15245 8.76342 4.46593 5.313969 -1.642457 4.772638
11.40502 9.49742 4.37578 0.867761 -0.652872 0.063536
12.22446 9.58993 5.45537 0.510610 -1.616205 0.025095
8.42508 10.48682 3.09305 -1.579543 1.974526 3.304230
9.43417 11.24075 2.57085 -2.617091 5.932352 -2.743803
8.97984 12.38730 1.86339 -2.562549 -4.563277 2.419917
7.54391 12.60312 1.76444 2.189995 1.215713 -1.071599
6.63518 11.82254 2.42370 0.341222 -1.380701 0.581174
7.00078 10.67970 3.09580 0.705925 3.735176 -1.270050
7.99885 14.59912 0.21018 -5.203133 -0.869462 -0.492220
7.07975 0.85654 14.25341 -1.963511 0.741292 -2.258648
5.71720 0.41994 14.45353 1.306914 1.272566 -2.404637
5.68386 14.00450 0.69276 1.465164 -0.441008 -0.961969
4.68634 1.22506 13.87319 0.059336 -0.449535 -1.099113
4.89374 2.42494 13.12714 2.543114 -2.063631 0.584260
6.27631 2.88214 12.97399 -0.906561 -1.499046 -0.056620
7.35399 2.13568 13.48616 -0.359993 -1.780429 -0.078777
6.25836 4.13052 12.19959 -1.200628 -0.277785 -0.529772
3.97096 3.31111 12.49117 0.255512 1.143897 -0.942977
4.27305 5.47274 11.05664 -0.931657 0.021665 -0.557690
2.91152 5.56042 10.66064 -0.108898 -0.899900 -0.028963
2.42406 6.57639 9.83817 0.268200 -0.952460 -0.633916
3.27548 7.57270 9.33452 0.166869 -1.834548 -0.957060
4.59344 7.56922 9.71163 0.202291 -1.418156 -0.653491
4.99532 6.55236 10.55582 -0.161830 -0.895385 -0.396768
2.95299 8.20170 7.09593 0.360658 -0.799008 -1.850602
2.28936 8.92508 6.08672 0.354805 -0.154607 0.229862
2.47679 8.53834 4.75227 -0.065884 0.272545 0.091586
3.28410 7.44915 4.42768 -0.103424 0.142789 0.025681
3.90981 6.74422 5.45023 0.073708 -0.369565 -0.348162
3.75966 7.12724 6.77356 0.221547 -0.633967 -0.681664
1.42761 3.19396 4.67703 -1.874939 0.620493 0.107239
2.06622 8.34532 0.04851 -2.157446 -1.387472 0.388997
13.97829 13.34214 6.59354 2.448524 0.459105 -2.884986
8.24502 0.43912 3.05490 0.186701 -0.080993 0.669135
14.05962 0.29087 12.90082 -0.661652 0.408143 -0.238713
10.04145 12.10894 7.81198 -0.050602 0.800147 3.397306
7.92529 8.91966 12.59737 -6.629780 -4.126824 3.998250
7.93232 7.24607 5.99291 1.555785 1.336196 -2.096139
3.34825 7.94450 12.16971 -0.921496 -1.076044 0.929073
13.07661 8.67702 7.62609 1.548264 -0.024266 0.531709
7.13434 13.64686 0.98657 -1.448898 1.411055 -1.851938
4.83057 4.42095 11.85937 0.104524 -0.892071 0.200065
3.42702 11.94184 10.39508 0.108498 0.533918 -0.593544
3.56057 2.73980 3.90920 -2.062303 1.873780 1.215515
14.05157 4.42418 5.02157 2.043722 -0.852532 -0.744372
3.79321 6.10919 13.75144 -3.802364 -1.392708 -0.692785
14.40993 8.54456 0.54943 3.773091 -3.277639 0.854855
3.37313 2.75904 1.33214 0.293132 2.012317 -0.263291
0.31725 13.87646 4.46630 0.684578 0.084030 -0.206672
12.27946 13.18635 8.00336 0.463580 1.490072 1.817714
10.03314 1.14546 1.56190 1.292496 3.520763 -3.370932
7.38422 14.14364 5.10573 0.151655 0.107338 -0.269451
7.11542 8.63581 4.08697 2.561964 3.339216 -0.177367
0.43869 12.90800 12.50210 0.174165 0.099994 0.611998
12.22417 1.94807 12.74164 0.594808 -0.919770 -0.193093
11.94723 10.59068 8.01261 -3.764603 4.518512 1.905578
8.67262 14.03218 8.46524 1.230749 -0.926588 0.052950
7.72227 5.94906 0.48461 2.952313 -2.047791 1.779600
6.08554 6.56547 12.36783 2.222032 2.381962 1.795517
9.65216 10.15303 12.09886 0.122530 -0.040124 -0.997959
6.31959 5.77005 6.72064 -0.390194 -0.996952 0.368041
9.62352 9.20688 6.47415 -1.256123 -0.171098 0.970475
9.41525 8.49885 3.48368 -0.060298 0.129230 -1.723914
4.38602 9.56711 10.72245 0.364876 -0.361130 -0.022234
1.33711 6.66462 13.15192 0.037704 -2.109845 1.350396
14.61100 10.40940 6.88527 -0.580987 -0.371108 -0.217042
12.01319 7.18436 9.20499 -0.373090 0.079752 -0.204294
2.89034 8.49289 8.40457 -0.073086 0.684982 0.399385
9.15611 -0.12525 0.12741 4.360135 -1.251016 -1.466663
4.72179 13.39099 1.09135 -0.730160 -0.735078 0.234449
7.24025 4.78258 11.88506 0.615243 -0.495835 -0.588095
2.75765 3.23758 12.40474 0.138038 0.084937 -0.121552
14.07540 6.44508 2.77638 0.414973 -0.100950 -0.047516
3.82979 4.56595 1.37619 -0.167406 0.796926 0.392161
0.28801 9.42683 12.73212 -0.573871 0.695762 0.407097
0.98816 10.94633 10.90444 0.041463 -0.465768 1.041746
5.09038 10.86482 12.31265 0.773881 0.708097 0.027126
4.40839 9.34987 14.10817 0.252845 1.994726 1.543037
3.76437 12.29340 7.63294 0.082745 0.009080 -0.058599
1.95001 12.90878 6.01938 0.302017 -0.087701 0.193628
13.85947 12.88099 9.21488 0.283785 0.409694 -0.351274
0.90079 12.42008 10.84434 -0.112889 0.879502 -0.871150
9.73106 13.60615 6.64946 -0.186609 0.927056 -0.322660
12.60472 0.13242 2.72616 -0.171441 0.005192 0.169207
5.74242 14.63634 3.92345 -0.173303 -0.193872 0.351542
3.66293 0.98777 3.25144 0.535707 -0.565948 -0.801531
5.70968 3.07626 0.14155 0.315412 0.802600 0.636095
7.82785 1.96774 0.80451 -0.242665 1.318547 1.678828
1.01478 4.04952 0.47440 -0.133279 0.046352 -0.069161
13.95080 2.86109 13.92806 0.281694 0.056983 -0.005264
1.60573 13.94729 14.06331 0.033235 -0.008255 0.096847
3.23129 0.37299 0.84982 -1.087351 -0.026870 0.156047
10.28901 0.73200 10.67916 0.107908 0.287226 0.014799
13.52155 11.54314 10.38525 -0.471390 0.003895 0.495691
7.36048 12.07589 7.29381 -0.386522 0.162168 0.527594
6.19228 10.52055 5.72240 -1.742606 0.268730 0.561769
9.86646 9.99149 3.67530 -1.957373 1.460101 2.207154
11.05625 11.27446 5.38888 0.776156 0.745660 0.133078
5.45101 8.31344 2.11923 -2.629167 0.013562 1.165405
5.68559 8.43875 14.43009 0.878278 1.851386 1.138454
9.61561 9.73232 14.49409 2.589985 0.978492 -1.127620
9.60752 9.47716 2.09916 -0.096027 -1.634564 -1.769409
9.83579 9.67783 9.10607 -0.183997 -0.303706 -0.062083
6.24257 6.22938 9.42623 1.496100 -0.184050 -1.107981
6.17111 5.93654 4.71319 -0.841409 -0.345441 0.372687
6.02772 5.26957 2.36098 0.169075 -0.583112 0.222544
9.89185 6.99625 1.62478 0.491602 -0.023184 -0.677628
10.18237 7.25837 3.92611 1.082149 -4.736835 0.218500
5.36021 6.57376 1.72962 -0.956499 -0.599818 1.638670
3.53945 7.94758 0.69227 1.455097 1.930521 1.401420
5.87145 8.71424 11.96470 -0.733230 0.520865 0.326188
7.88504 7.14868 13.11614 0.418614 -1.170204 1.300283
13.86853 7.22048 11.61093 -0.034556 -0.216924 -0.193597
2.06550 10.37749 8.94381 -0.589485 -0.462493 0.061649
11.04445 6.94881 7.32196 0.835165 -0.324367 0.235725
9.54437 6.82163 5.46309 2.285951 0.373820 1.160243
11.24758 10.38697 3.69950 1.897313 -0.891095 0.489303
12.94353 10.35970 5.40999 1.074591 0.757835 0.356675
10.46255 10.92376 2.60241 0.495062 0.651487 -0.432800
9.70680 12.96003 1.54108 3.003553 3.192785 -2.263829
5.62650 11.97411 2.49561 -2.547839 1.072237 -0.531218
6.34488 10.01416 3.64207 -0.773126 1.172048 -0.310036
3.65682 0.92499 14.05795 0.552276 -0.004000 -0.844250
8.39879 2.47169 13.42189 -0.252333 -0.012020 -0.172586
2.26024 4.77557 11.00567 -0.566187 -0.097140 0.074046
1.35898 6.63037 9.63163 0.119073 -0.473408 -0.512466
5.27030 8.34612 9.33693 -0.249296 -0.631637 -0.009241
6.02048 6.52418 10.80958 -1.199499 -0.391906 -0.638753
1.62439 9.74693 6.32482 0.062450 0.167027 0.026437
1.98008 9.11103 3.95730 0.023570 -0.095380 0.188681
4.53545 5.87903 5.21740 -0.281615 0.086761 0.137329
4.28190 6.59343 7.56455 -0.027940 -0.144577 -0.279304
1.38412 2.51227 5.47004 0.186971 0.789973 -0.925374
3.40864 7.14646 3.38941 -0.014853 -0.025514 -0.052737
-----------------------------------------------------------------------------------
total drift: -0.011223 -0.013849 -0.022614
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1616.3637203391 eV
energy without entropy= -1616.3374233612 energy(sigma->0) = -1616.35495468
d Force = 0.3632888E+02[ 0.582E+00, 0.721E+02] d Energy = 0.3880739E+02-0.248E+01
d Force =-0.1782455E+04[-0.204E+04,-0.152E+04] d Ewald =-0.1770177E+04-0.123E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) : 0.4670982E+02 (-0.1134049E+04)
number of electron 830.0000123 magnetization
augmentation part 35.2974927 magnetization
free energy = -0.156965389622E+04 energy without entropy= -0.156958309123E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.5892622E+02 (-0.6646169E+02)
number of electron 830.0000143 magnetization
augmentation part 35.8030948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7262
0.7262
free energy = -0.162858011379E+04 energy without entropy= -0.162864610144E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.3215294E+01 (-0.2164754E+01)
number of electron 830.0000130 magnetization
augmentation part 35.3967207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9620
0.9620 0.9620
free energy = -0.162536481966E+04 energy without entropy= -0.162528543259E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) : 0.2878410E+00 (-0.1100828E+01)
number of electron 830.0000142 magnetization
augmentation part 35.3280956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
1.2879 1.2879 0.4900
free energy = -0.162507697862E+04 energy without entropy= -0.162516178358E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1150605E+01 (-0.2720089E+00)
number of electron 830.0000140 magnetization
augmentation part 35.2383876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
1.8292 1.2620 0.6657 0.6657
free energy = -0.162392637360E+04 energy without entropy= -0.162392911778E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.7591405E-01 (-0.1226672E+00)
number of electron 830.0000134 magnetization
augmentation part 35.1281239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
2.0253 1.2093 0.8036 0.5366 0.5366
free energy = -0.162385045955E+04 energy without entropy= -0.162377781537E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.6454394E-01 (-0.6605251E-01)
number of electron 830.0000136 magnetization
augmentation part 35.1359996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0368
2.1111 1.2325 0.9091 0.9091 0.5295 0.5295
free energy = -0.162378591561E+04 energy without entropy= -0.162369612768E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) : 0.1013705E-02 (-0.9164705E-02)
number of electron 830.0000136 magnetization
augmentation part 35.1394130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
2.2543 1.2097 1.1504 1.1504 0.6708 0.5431 0.5431
free energy = -0.162378490190E+04 energy without entropy= -0.162370096456E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1389
total energy-change (2. order) : 0.3534643E-03 (-0.1890551E-02)
number of electron 830.0000135 magnetization
augmentation part 35.1334935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
2.4254 1.3367 1.3367 0.9463 0.9463 0.5314 0.5314 0.4851
free energy = -0.162378454844E+04 energy without entropy= -0.162369131432E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.2820023E-02 (-0.6993597E-03)
number of electron 830.0000135 magnetization
augmentation part 35.1394906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
2.5563 1.6321 1.3091 0.9266 0.9266 0.7014 0.5346 0.5346 0.4406
free energy = -0.162378172842E+04 energy without entropy= -0.162368339136E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.2499352E-03 (-0.3829468E-03)
number of electron 830.0000136 magnetization
augmentation part 35.1392623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
2.5445 1.5338 1.5338 0.9495 0.9495 0.9474 0.5421 0.5421 0.5239 0.4279
free energy = -0.162378197835E+04 energy without entropy= -0.162369151331E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.1815164E-03 (-0.9059232E-04)
number of electron 830.0000135 magnetization
augmentation part 35.1397122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
2.6016 1.6891 1.6891 1.1017 1.1017 0.8166 0.8166 0.5423 0.5423 0.5250
0.4202
free energy = -0.162378215987E+04 energy without entropy= -0.162368735668E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3961896E-03 (-0.3250118E-04)
number of electron 830.0000136 magnetization
augmentation part 35.1393941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
2.6398 1.9816 1.7739 1.1425 1.1425 0.8710 0.8710 0.8950 0.5374 0.5374
0.5061 0.4202
free energy = -0.162378255606E+04 energy without entropy= -0.162368946701E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) :-0.3083690E-03 (-0.1356119E-04)
number of electron 830.0000136 magnetization
augmentation part 35.1394021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
2.6714 2.2378 1.6177 1.2474 1.0470 1.0470 1.0761 0.7895 0.7895 0.5363
0.5363 0.5080 0.4196
free energy = -0.162378286443E+04 energy without entropy= -0.162368906877E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.2007773E-03 (-0.6902516E-05)
number of electron 830.0000136 magnetization
augmentation part 35.1394569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
2.7148 2.3072 1.6087 1.6087 1.0645 1.0236 1.0236 0.8755 0.8755 0.7521
0.5361 0.5361 0.5072 0.4196
free energy = -0.162378306520E+04 energy without entropy= -0.162368958624E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.1420489E-03 (-0.2752710E-05)
number of electron 830.0000136 magnetization
augmentation part 35.1394266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
3.0865 2.4813 1.7472 1.7472 1.1371 1.1371 0.9474 0.9474 0.9474 0.7973
0.7973 0.5363 0.5363 0.5071 0.4196
free energy = -0.162378320725E+04 energy without entropy= -0.162368935405E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.1027181E-03 (-0.2189982E-05)
number of electron 830.0000136 magnetization
augmentation part 35.1393543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
3.4866 2.5470 1.7570 1.7570 1.2214 1.2214 0.9657 0.9657 0.8509 0.8509
0.8537 0.5362 0.5362 0.6979 0.5078 0.4196
free energy = -0.162378330997E+04 energy without entropy= -0.162368949844E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.3734553E-04 (-0.6777682E-06)
number of electron 830.0000136 magnetization
augmentation part 35.1393732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
4.1033 2.5970 1.8093 1.8093 1.3501 1.3501 1.0958 1.0958 0.8606 0.8606
0.9123 0.5363 0.5363 0.4196 0.5078 0.6792 0.6792
free energy = -0.162378334732E+04 energy without entropy= -0.162368957498E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.2104815E-04 (-0.4478483E-06)
number of electron 830.0000136 magnetization
augmentation part 35.1393978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
4.7351 2.6394 2.1634 1.9397 1.2596 1.2596 1.1419 1.1419 1.0020 1.0020
0.8520 0.8520 0.5363 0.5363 0.4196 0.5078 0.6905 0.6905
free energy = -0.162378336837E+04 energy without entropy= -0.162368963444E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 777
total energy-change (2. order) :-0.7026290E-05 (-0.1613881E-06)
number of electron 830.0000136 magnetization
augmentation part 35.1393978 magnetization
free energy = -0.162378337539E+04 energy without entropy= -0.162368960658E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.3806 2 -55.0969 3 -55.0492 4 -57.2622 5 -54.8809
6 -54.7448 7 -55.0193 8 -54.8883 9 -56.8364 10 -56.5798
11 -55.7646 12 -54.8788 13 -55.3243 14 -56.4854 15 -55.4989
16 -55.4149 17 -56.4414 18 -55.0573 19 -55.0242 20 -56.2972
21 -54.7944 22 -54.5672 23 -58.1171 24 -56.1572 25 -56.0278
26 -58.0993 27 -55.7978 28 -55.9530 29 -56.0244 30 -55.8516
31 -57.8016 32 -57.8915 33 -56.2445 34 -54.8145 35 -54.6596
36 -56.3618 37 -54.7204 38 -54.9474 39 -56.2892 40 -54.6962
41 -54.6975 42 -55.9487 43 -54.5700 44 -54.4397 45 -57.5898
46 -55.8515 47 -55.7950 48 -57.8412 49 -55.7165 50 -55.7793
51 -55.7981 52 -55.8278 53 -58.2032 54 -58.1199 55 -56.8745
56 -55.5615 57 -55.5463 58 -57.3950 59 -56.6885 60 -55.7598
61 -56.7380 62 -55.2930 63 -54.9774 64 -56.1925 65 -54.9026
66 -54.9539 67 -57.4934 68 -55.9699 69 -55.9065 70 -57.9665
71 -55.4449 72 -55.1842 73 -55.3751 74 -55.1637 75 -57.5192
76 -58.1226 77 -56.2254 78 -54.7721 79 -54.8001 80 -56.2533
81 -54.9249 82 -56.0458 83 -56.4118 84 -55.2215 85 -55.3067
86 -57.3409 87 -56.8965 88 -57.2656 89 -57.8815 90 -55.4625
91 -55.0075 92 -57.3354 93 -54.9916 94 -55.0588 95 -55.0201
96 -55.2102 97 -57.1798 98 -57.1646 99 -56.0044 100 -54.5279
101 -54.7156 102 -56.1993 103 -54.9193 104 -54.9300 105 -56.6384
106 -55.7399 107 -55.3460 108 -56.5820 109 -54.9148 110 -55.2931
111 -57.5915 112 -55.9812 113 -55.8321 114 -57.9144 115 -55.4524
116 -55.7174 117 -55.8838 118 -55.8723 119 -57.7869 120 -57.7537
121 -56.3114 122 -54.8988 123 -55.0145 124 -56.4509 125 -55.2019
126 -54.6474 127 -55.9831 128 -54.2963 129 -54.3962 130 -54.2319
131 -54.2475 132 -54.1879 133 -70.7923 134 -68.7905 135 -72.1902
136 -72.1131 137 -71.6777 138 -71.5583 139 -70.6809 140 -71.5900
141 -71.2377 142 -71.4099 143 -72.4331 144 -71.8105 145 -77.8109
146 -76.2066 147 -75.7743 148 -75.9018 149 -75.6741 150 -77.7961
151 -76.1161 152 -76.7899 153 -75.8115 154 -76.2095 155 -77.6776
156 -75.6946 157 -76.3679 158 -76.9899 159 -76.8552 160 -78.1362
161 -80.4298 162 -77.3123 163 -75.9207 164 -77.6468 165 -76.7111
166 -76.2477 167 -76.1107 168 -75.6231 169 -75.5644 170 -77.8720
171 -75.5010 172 -76.0293 173 -75.9345 174 -76.1743 175 -37.8961
176 -37.9594 177 -37.2564 178 -38.4105 179 -37.9036 180 -37.9413
181 -38.2097 182 -37.8901 183 -38.4155 184 -38.0322 185 -38.7179
186 -38.5332 187 -37.6368 188 -38.2155 189 -38.3169 190 -38.2473
191 -37.7686 192 -37.4033 193 -37.5466 194 -38.0432 195 -38.5514
196 -38.2153 197 -39.0684 198 -38.7333 199 -40.3007 200 -38.7276
201 -37.6538 202 -39.5083 203 -37.9625 204 -38.6057 205 -39.3733
206 -39.4685 207 -37.8548 208 -38.4229 209 -38.1756 210 -38.6663
211 -38.9155 212 -38.4430 213 -38.7568 214 -38.0741 215 -37.7680
216 -37.9607 217 -37.2511 218 -38.2306 219 -38.7272 220 -37.5557
221 -38.9690 222 -37.2720 223 -38.1499 224 -38.1605 225 -38.5336
226 -37.9575 227 -37.8621 228 -38.2025 229 -38.3730 230 -39.5225
231 -37.4287 232 -37.5970 233 -37.8227 234 -37.7979 235 -41.3816
236 -37.7365
E-fermi : -0.0455 XC(G=0): -6.6969 alpha+bet : -5.7380
Fermi energy: -0.0454599393
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9415 2.00000
2 -25.0829 2.00000
3 -24.1224 2.00000
4 -23.9354 2.00000
5 -23.8830 2.00000
6 -23.5558 2.00000
7 -23.4627 2.00000
8 -23.4233 2.00000
9 -23.1716 2.00000
10 -23.1356 2.00000
11 -23.0790 2.00000
12 -23.0414 2.00000
13 -22.8614 2.00000
14 -22.6709 2.00000
15 -22.6067 2.00000
16 -22.5767 2.00000
17 -22.4819 2.00000
18 -22.4165 2.00000
19 -22.3377 2.00000
20 -22.2598 2.00000
21 -22.2115 2.00000
22 -22.1520 2.00000
23 -21.8852 2.00000
24 -21.6996 2.00000
25 -21.5830 2.00000
26 -21.4359 2.00000
27 -21.3356 2.00000
28 -20.9636 2.00000
29 -20.9079 2.00000
30 -20.7711 2.00000
31 -20.6865 2.00000
32 -20.4893 2.00000
33 -20.2566 2.00000
34 -20.0901 2.00000
35 -20.0230 2.00000
36 -19.9930 2.00000
37 -19.9255 2.00000
38 -19.8931 2.00000
39 -19.8594 2.00000
40 -19.5876 2.00000
41 -19.3069 2.00000
42 -19.2168 2.00000
43 -19.0382 2.00000
44 -18.8711 2.00000
45 -18.7129 2.00000
46 -18.4389 2.00000
47 -18.3976 2.00000
48 -18.2756 2.00000
49 -18.1593 2.00000
50 -18.0837 2.00000
51 -17.9396 2.00000
52 -17.9070 2.00000
53 -17.7525 2.00000
54 -17.7408 2.00000
55 -17.5766 2.00000
56 -17.4922 2.00000
57 -17.4269 2.00000
58 -17.3342 2.00000
59 -17.0976 2.00000
60 -17.0970 2.00000
61 -16.9864 2.00000
62 -16.9177 2.00000
63 -16.8290 2.00000
64 -16.7601 2.00000
65 -16.5993 2.00000
66 -16.2590 2.00000
67 -16.2164 2.00000
68 -16.1038 2.00000
69 -15.8213 2.00000
70 -15.7557 2.00000
71 -15.7111 2.00000
72 -15.6181 2.00000
73 -15.5369 2.00000
74 -15.4791 2.00000
75 -15.3378 2.00000
76 -15.3247 2.00000
77 -15.2110 2.00000
78 -15.1735 2.00000
79 -15.1074 2.00000
80 -15.0036 2.00000
81 -14.9706 2.00000
82 -14.9007 2.00000
83 -14.8327 2.00000
84 -14.7603 2.00000
85 -14.7273 2.00000
86 -14.7113 2.00000
87 -14.5953 2.00000
88 -14.5795 2.00000
89 -14.5065 2.00000
90 -14.3671 2.00000
91 -14.3079 2.00000
92 -14.2929 2.00000
93 -14.2669 2.00000
94 -14.1402 2.00000
95 -14.0904 2.00000
96 -13.8836 2.00000
97 -13.8429 2.00000
98 -13.7883 2.00000
99 -13.6049 2.00000
100 -13.4868 2.00000
101 -13.3659 2.00000
102 -13.2478 2.00000
103 -13.2320 2.00000
104 -13.1297 2.00000
105 -13.0209 2.00000
106 -12.9892 2.00000
107 -12.9133 2.00000
108 -12.8098 2.00000
109 -12.7722 2.00000
110 -12.7210 2.00000
111 -12.6723 2.00000
112 -12.6527 2.00000
113 -12.5392 2.00000
114 -12.4527 2.00000
115 -12.3377 2.00000
116 -12.2723 2.00000
117 -12.2443 2.00000
118 -12.2137 2.00000
119 -12.1725 2.00000
120 -12.0917 2.00000
121 -11.9739 2.00000
122 -11.9317 2.00000
123 -11.8852 2.00000
124 -11.8083 2.00000
125 -11.6637 2.00000
126 -11.6023 2.00000
127 -11.5880 2.00000
128 -11.5089 2.00000
129 -11.3672 2.00000
130 -11.3415 2.00000
131 -11.2785 2.00000
132 -11.2209 2.00000
133 -11.1519 2.00000
134 -11.1289 2.00000
135 -11.1277 2.00000
136 -11.0508 2.00000
137 -11.0133 2.00000
138 -10.9944 2.00000
139 -10.9708 2.00000
140 -10.9212 2.00000
141 -10.8884 2.00000
142 -10.8096 2.00000
143 -10.7959 2.00000
144 -10.7118 2.00000
145 -10.6122 2.00000
146 -10.5779 2.00000
147 -10.5064 2.00000
148 -10.4130 2.00000
149 -10.4019 2.00000
150 -10.3718 2.00000
151 -10.2188 2.00000
152 -10.2002 2.00000
153 -10.0916 2.00000
154 -10.0401 2.00000
155 -9.9764 2.00000
156 -9.8750 2.00000
157 -9.7787 2.00000
158 -9.7370 2.00000
159 -9.7006 2.00000
160 -9.6607 2.00000
161 -9.6406 2.00000
162 -9.5580 2.00000
163 -9.5147 2.00000
164 -9.4927 2.00000
165 -9.4546 2.00000
166 -9.4355 2.00000
167 -9.4052 2.00000
168 -9.3914 2.00000
169 -9.3081 2.00000
170 -9.2830 2.00000
171 -9.1581 2.00000
172 -9.1226 2.00000
173 -9.0641 2.00000
174 -9.0079 2.00000
175 -8.9970 2.00000
176 -8.9007 2.00000
177 -8.8441 2.00000
178 -8.7560 2.00000
179 -8.7158 2.00000
180 -8.7001 2.00000
181 -8.6397 2.00000
182 -8.6168 2.00000
183 -8.5024 2.00000
184 -8.4640 2.00000
185 -8.4466 2.00000
186 -8.4162 2.00000
187 -8.3696 2.00000
188 -8.3323 2.00000
189 -8.2832 2.00000
190 -8.2757 2.00000
191 -8.2058 2.00000
192 -8.1734 2.00000
193 -8.1150 2.00000
194 -8.0682 2.00000
195 -8.0374 2.00000
196 -8.0301 2.00000
197 -8.0018 2.00000
198 -7.9641 2.00000
199 -7.9218 2.00000
200 -7.8810 2.00000
201 -7.8667 2.00000
202 -7.8631 2.00000
203 -7.8608 2.00000
204 -7.8252 2.00000
205 -7.7782 2.00000
206 -7.7503 2.00000
207 -7.7111 2.00000
208 -7.6841 2.00000
209 -7.6382 2.00000
210 -7.6122 2.00000
211 -7.5683 2.00000
212 -7.5256 2.00000
213 -7.4902 2.00000
214 -7.4638 2.00000
215 -7.4185 2.00000
216 -7.3901 2.00000
217 -7.3456 2.00000
218 -7.3362 2.00000
219 -7.3118 2.00000
220 -7.2750 2.00000
221 -7.2638 2.00000
222 -7.2138 2.00000
223 -7.1908 2.00000
224 -7.1623 2.00000
225 -7.1460 2.00000
226 -7.1177 2.00000
227 -7.0799 2.00000
228 -7.0267 2.00000
229 -6.9870 2.00000
230 -6.9696 2.00000
231 -6.9552 2.00000
232 -6.9468 2.00000
233 -6.9092 2.00000
234 -6.9048 2.00000
235 -6.8648 2.00000
236 -6.8516 2.00000
237 -6.8382 2.00000
238 -6.7932 2.00000
239 -6.7745 2.00000
240 -6.7384 2.00000
241 -6.7018 2.00000
242 -6.6715 2.00000
243 -6.6468 2.00000
244 -6.6391 2.00000
245 -6.6150 2.00000
246 -6.5817 2.00000
247 -6.5656 2.00000
248 -6.5561 2.00000
249 -6.5328 2.00000
250 -6.4978 2.00000
251 -6.4770 2.00000
252 -6.4592 2.00000
253 -6.4351 2.00000
254 -6.4234 2.00000
255 -6.4004 2.00000
256 -6.3702 2.00000
257 -6.3537 2.00000
258 -6.3299 2.00000
259 -6.3067 2.00000
260 -6.3018 2.00000
261 -6.2819 2.00000
262 -6.2456 2.00000
263 -6.2371 2.00000
264 -6.1945 2.00000
265 -6.1713 2.00000
266 -6.1616 2.00000
267 -6.1319 2.00000
268 -6.0866 2.00000
269 -6.0530 2.00000
270 -6.0453 2.00000
271 -6.0050 2.00000
272 -5.9800 2.00000
273 -5.9720 2.00000
274 -5.9467 2.00000
275 -5.9195 2.00000
276 -5.9092 2.00000
277 -5.8820 2.00000
278 -5.8665 2.00000
279 -5.8135 2.00000
280 -5.8019 2.00000
281 -5.7879 2.00000
282 -5.7553 2.00000
283 -5.7343 2.00000
284 -5.7130 2.00000
285 -5.6958 2.00000
286 -5.6727 2.00000
287 -5.6249 2.00000
288 -5.6096 2.00000
289 -5.5904 2.00000
290 -5.5520 2.00000
291 -5.5321 2.00000
292 -5.4866 2.00000
293 -5.4624 2.00000
294 -5.4324 2.00000
295 -5.4037 2.00000
296 -5.3722 2.00000
297 -5.3483 2.00000
298 -5.3163 2.00000
299 -5.2850 2.00000
300 -5.2653 2.00000
301 -5.2195 2.00000
302 -5.1832 2.00000
303 -5.1751 2.00000
304 -5.1516 2.00000
305 -5.1374 2.00000
306 -5.0571 2.00000
307 -5.0401 2.00000
308 -5.0028 2.00000
309 -4.9764 2.00000
310 -4.9741 2.00000
311 -4.9334 2.00000
312 -4.8955 2.00000
313 -4.8753 2.00000
314 -4.8708 2.00000
315 -4.8192 2.00000
316 -4.7976 2.00000
317 -4.7678 2.00000
318 -4.7383 2.00000
319 -4.7099 2.00000
320 -4.6706 2.00000
321 -4.6544 2.00000
322 -4.6006 2.00000
323 -4.5071 2.00000
324 -4.4768 2.00000
325 -4.4343 2.00000
326 -4.4009 2.00000
327 -4.3452 2.00000
328 -4.3190 2.00000
329 -4.2569 2.00000
330 -4.2352 2.00000
331 -4.2050 2.00000
332 -4.1431 2.00000
333 -4.0878 2.00000
334 -4.0780 2.00000
335 -3.9536 2.00000
336 -3.9229 2.00000
337 -3.8959 2.00000
338 -3.8020 2.00000
339 -3.7779 2.00000
340 -3.7596 2.00000
341 -3.7118 2.00000
342 -3.6030 2.00000
343 -3.5717 2.00000
344 -3.5601 2.00000
345 -3.4956 2.00000
346 -3.4643 2.00000
347 -3.4257 2.00000
348 -3.4040 2.00000
349 -3.3680 2.00000
350 -3.3191 2.00000
351 -3.2789 2.00000
352 -3.2402 2.00000
353 -3.1825 2.00000
354 -3.1115 2.00000
355 -3.0930 2.00000
356 -3.0662 2.00000
357 -2.9925 2.00000
358 -2.9466 2.00000
359 -2.9342 2.00000
360 -2.8952 2.00000
361 -2.8703 2.00000
362 -2.8245 2.00000
363 -2.7334 2.00000
364 -2.7272 2.00000
365 -2.7110 2.00000
366 -2.6728 2.00000
367 -2.6387 2.00000
368 -2.5987 2.00000
369 -2.5383 2.00000
370 -2.4683 2.00000
371 -2.4446 2.00000
372 -2.4191 2.00000
373 -2.3851 2.00000
374 -2.3511 2.00000
375 -2.3175 2.00000
376 -2.3010 2.00000
377 -2.2785 2.00000
378 -2.2612 2.00000
379 -2.2470 2.00000
380 -2.2221 2.00000
381 -2.2046 2.00000
382 -2.1846 2.00000
383 -2.1722 2.00000
384 -2.0776 2.00000
385 -2.0590 2.00000
386 -2.0306 2.00000
387 -2.0225 2.00000
388 -1.9735 2.00000
389 -1.9349 2.00000
390 -1.8989 2.00000
391 -1.8900 2.00000
392 -1.8519 2.00000
393 -1.8313 2.00000
394 -1.7987 2.00000
395 -1.7827 2.00000
396 -1.7483 2.00000
397 -1.7398 2.00000
398 -1.7151 2.00000
399 -1.6591 2.00000
400 -1.5727 2.00000
401 -1.5438 2.00000
402 -1.4404 2.00000
403 -1.4035 2.00000
404 -1.3535 2.00000
405 -1.3013 2.00000
406 -1.2152 2.00000
407 -1.1722 2.00000
408 -1.0778 2.00000
409 -1.0218 2.00000
410 -0.8993 2.00000
411 -0.7839 2.00000
412 -0.7122 2.00003
413 -0.6183 2.00039
414 -0.1888 1.93121
415 -0.0671 1.18222
416 -0.0142 0.73898
417 0.0607 0.22681
418 0.2317 -0.06457
419 0.3594 -0.01476
420 0.5363 -0.00031
421 0.6541 -0.00001
422 0.7764 -0.00000
423 0.8639 -0.00000
424 0.9565 -0.00000
425 0.9988 -0.00000
426 1.0742 -0.00000
427 1.1620 -0.00000
428 1.2175 -0.00000
429 1.3080 -0.00000
430 1.3557 -0.00000
431 1.4285 -0.00000
432 1.5731 -0.00000
433 1.6281 -0.00000
434 1.7577 -0.00000
435 1.8201 -0.00000
436 1.8895 -0.00000
437 1.9446 -0.00000
438 2.0597 -0.00000
439 2.1291 -0.00000
440 2.2667 -0.00000
441 2.3636 -0.00000
442 2.4709 -0.00000
443 2.5090 -0.00000
444 2.5870 -0.00000
445 2.6397 -0.00000
446 2.6850 -0.00000
447 2.7372 -0.00000
448 2.7779 -0.00000
449 2.8649 -0.00000
450 2.9153 -0.00000
451 2.9452 -0.00000
452 3.0563 -0.00000
453 3.0834 -0.00000
454 3.1757 -0.00000
455 3.3019 -0.00000
456 3.3092 -0.00000
457 3.3937 -0.00000
458 3.4222 -0.00000
459 3.4332 -0.00000
460 3.5202 -0.00000
461 3.6664 -0.00000
462 3.6909 -0.00000
463 3.7020 -0.00000
464 3.8524 -0.00000
465 3.8725 -0.00000
466 3.9063 -0.00000
467 3.9824 -0.00000
468 4.0538 -0.00000
469 4.0658 -0.00000
470 4.1283 -0.00000
471 4.1564 -0.00000
472 4.2075 -0.00000
473 4.2434 -0.00000
474 4.2755 -0.00000
475 4.3008 -0.00000
476 4.3318 -0.00000
477 4.3635 -0.00000
478 4.3751 -0.00000
479 4.4239 -0.00000
480 4.4329 -0.00000
481 4.4699 -0.00000
482 4.5098 -0.00000
483 4.5401 -0.00000
484 4.5607 -0.00000
485 4.5810 -0.00000
486 4.6118 -0.00000
487 4.6318 -0.00000
488 4.6406 -0.00000
489 4.6854 -0.00000
490 4.7094 -0.00000
491 4.8193 -0.00000
492 4.8777 -0.00000
493 4.9174 -0.00000
494 4.9431 -0.00000
495 4.9982 -0.00000
496 5.0064 -0.00000
497 5.0404 -0.00000
498 5.0910 -0.00000
499 5.1259 -0.00000
500 5.1381 -0.00000
501 5.1965 -0.00000
502 5.2423 -0.00000
503 5.2811 0.00000
504 5.3129 0.00000
505 5.3376 0.00000
506 5.3622 0.00000
507 5.3996 0.00000
508 5.4214 0.00000
509 5.4593 0.00000
510 5.5338 0.00000
511 5.5807 0.00000
512 5.6278 0.00000
513 5.6625 0.00000
514 5.7090 0.00000
515 5.7412 0.00000
516 5.7825 0.00000
517 5.8425 0.00000
518 5.8648 0.00000
519 5.9068 0.00000
520 5.9239 0.00000
521 5.9571 0.00000
522 5.9942 0.00000
523 6.0244 0.00000
524 6.0283 0.00000
525 6.0796 0.00000
526 6.1137 0.00000
527 6.1316 0.00000
528 6.1623 0.00000
529 6.1815 0.00000
530 6.2479 0.00000
531 6.2912 0.00000
532 6.3163 0.00000
533 6.3609 0.00000
534 6.4099 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
10.162 13.513 -0.004 0.005 0.001 0.014 -0.016 -0.005
13.513 17.968 -0.005 0.006 0.001 0.019 -0.021 -0.007
-0.004 -0.005 -4.301 -0.001 0.008 8.417 0.003 -0.012
0.005 0.006 -0.001 -4.298 -0.001 0.003 8.412 0.001
0.001 0.001 0.008 -0.001 -4.319 -0.012 0.001 8.445
0.014 0.019 8.417 0.003 -0.012 -18.607 -0.009 0.017
-0.016 -0.021 0.003 8.412 0.001 -0.009 -18.596 -0.002
-0.005 -0.007 -0.012 0.001 8.445 0.017 -0.002 -18.650
total augmentation occupancy for first ion, spin component: 1
9.867 -4.811 -0.425 0.541 0.661 -0.086 0.102 0.136
-4.811 2.511 0.295 -0.382 -0.408 0.055 -0.063 -0.085
-0.425 0.295 1.442 -0.273 -0.274 0.122 -0.036 -0.043
0.541 -0.382 -0.273 1.507 -0.013 -0.036 0.130 -0.006
0.661 -0.408 -0.274 -0.013 2.000 -0.043 -0.006 0.223
-0.086 0.055 0.122 -0.036 -0.043 0.012 -0.005 -0.007
0.102 -0.063 -0.036 0.130 -0.006 -0.005 0.013 -0.000
0.136 -0.085 -0.043 -0.006 0.223 -0.007 -0.000 0.029
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 996.68823 996.68823 996.68823
Ewald 9363.00411 -6179.38470 13682.33713 596.29005 -6479.06303 10113.01173
Hartree 18607.21121 8121.44778 24243.64681 365.84091 -4148.05666 8600.50903
E(xc) -3322.14643 -3347.68601 -3332.96755 1.04850 -11.57273 3.97109
Local -38021.35864-12530.77929-48273.08955 -907.78514 10421.45125-18695.19807
n-local -1522.57390 -1484.82674 -1478.23515 1.51674 14.94557 8.28542
augment 162.17752 165.09985 166.33249 -2.84710 -1.73811 4.03916
Kinetic 13816.91973 14346.11301 14077.70848 -74.48549 216.67224 -49.03579
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 79.9218389 86.6721426 82.4208720 -20.4215335 12.6385320 -14.4174236
in kB 40.3027488 43.7067720 41.5629538 -10.2981106 6.3733216 -7.2703758
external PRESSURE = 41.8574916 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3177.18
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 0.701E+02 -.115E+03 -.108E+03 -.650E+02 0.110E+03 0.101E+01 -.256E+01 0.432E+01 0.526E-04 0.333E-03 0.491E-03
0.716E+02 0.638E+02 -.105E+03 -.710E+02 -.652E+02 0.105E+03 -.432E+00 -.638E+00 0.232E+01 0.123E-03 0.419E-03 0.382E-03
0.216E+03 0.181E+02 -.844E+02 -.218E+03 -.167E+02 0.839E+02 0.670E+00 -.563E+00 0.404E+00 0.762E-04 0.409E-03 0.470E-03
0.116E+03 0.517E+02 -.630E+02 -.116E+03 -.477E+02 0.585E+02 -.507E+00 -.295E+01 0.358E+01 -.152E-03 0.255E-03 0.563E-03
0.280E+03 -.151E+02 -.795E+02 -.283E+03 0.156E+02 0.815E+02 0.165E+01 -.150E+01 -.336E-01 0.113E-03 0.563E-03 0.615E-03
0.251E+03 -.252E+02 -.650E+02 -.253E+03 0.298E+02 0.625E+02 0.174E+01 -.116E+01 -.887E-02 0.180E-03 0.493E-03 0.585E-03
0.126E+03 0.418E+02 -.686E+02 -.124E+03 -.425E+02 0.671E+02 0.153E+01 -.224E+00 -.198E+00 0.152E-03 0.325E-03 0.542E-03
-.784E+01 0.430E+02 -.938E+02 0.116E+02 -.428E+02 0.914E+02 -.314E+01 0.133E+01 -.379E+00 0.190E-03 0.383E-03 0.382E-03
0.191E+03 0.241E+01 -.167E+03 -.193E+03 -.674E+00 0.175E+03 0.347E+01 -.349E+01 -.381E+01 0.100E-03 0.191E-03 0.876E-03
0.162E+03 0.216E+02 -.130E+03 -.154E+03 -.294E+02 0.132E+03 -.843E+00 0.305E+01 0.554E+00 0.503E-04 0.475E-03 0.744E-03
0.144E+03 -.198E+03 -.188E+03 -.145E+03 0.198E+03 0.188E+03 0.116E+01 -.264E+00 0.264E+01 -.295E-03 0.910E-04 0.773E-03
0.280E+03 -.174E+03 -.145E+03 -.284E+03 0.175E+03 0.146E+03 0.174E+01 -.559E+00 -.301E+01 -.100E-03 0.131E-03 0.800E-03
0.159E+03 -.177E+03 -.756E+02 -.162E+03 0.177E+03 0.760E+02 0.219E+01 -.249E+00 0.148E+01 -.238E-04 0.289E-03 0.333E-03
-.298E+02 -.281E+03 -.838E+02 0.273E+02 0.279E+03 0.901E+02 0.160E+01 0.174E+01 -.685E+01 -.166E-03 0.128E-03 0.210E-03
-.141E+03 -.288E+03 -.894E+02 0.144E+03 0.288E+03 0.902E+02 -.202E+01 -.107E+01 0.139E+01 0.190E-03 0.108E-04 0.202E-03
-.105E+02 -.258E+03 -.183E+03 0.122E+02 0.260E+03 0.187E+03 0.132E+01 -.289E+01 -.386E+01 -.209E-03 0.595E-04 0.591E-03
-.116E+03 -.255E+03 0.895E+02 0.112E+03 0.257E+03 -.951E+02 0.510E+01 -.262E+01 0.495E+01 -.106E-03 0.445E-03 -.521E-03
-.194E+03 -.187E+03 0.137E+03 0.195E+03 0.187E+03 -.139E+03 -.199E+01 0.742E+00 0.118E+01 0.215E-03 0.235E-03 -.387E-04
-.167E+03 -.169E+03 0.156E+03 0.170E+03 0.169E+03 -.158E+03 -.371E+00 0.790E-01 0.181E+01 0.391E-04 0.175E-03 0.220E-04
-.104E+03 -.193E+03 0.521E+02 0.110E+03 0.190E+03 -.463E+02 -.442E+01 0.221E+01 -.516E+01 -.355E-04 0.237E-03 -.119E-03
-.126E+02 -.208E+03 -.277E+02 0.104E+02 0.208E+03 0.296E+02 0.275E+01 0.143E+00 -.258E+01 0.343E-04 0.306E-03 -.156E-03
0.320E+01 -.228E+03 -.452E+02 -.610E+01 0.229E+03 0.483E+02 0.429E+00 0.125E-01 -.325E+01 0.104E-03 0.311E-03 -.244E-03
-.504E+02 -.139E+03 0.128E+03 0.511E+02 0.141E+03 -.136E+03 0.532E+01 -.144E+01 0.256E+01 -.340E-03 -.546E-04 -.410E-04
-.136E+03 -.158E+03 0.142E+03 0.137E+03 0.160E+03 -.148E+03 0.974E+00 -.234E-01 0.318E+00 -.448E-03 -.166E-03 0.170E-04
-.302E+02 -.187E+03 -.131E+02 0.280E+02 0.186E+03 0.171E+02 0.267E+01 -.121E+01 0.311E+01 -.361E-03 0.807E-04 -.189E-03
-.386E+02 -.193E+03 0.894E+02 0.328E+02 0.194E+03 -.919E+02 0.262E+01 0.111E+00 0.525E+01 -.294E-03 0.249E-03 -.384E-03
0.264E+02 -.227E+03 -.104E+03 -.308E+02 0.227E+03 0.109E+03 0.169E+01 0.412E+00 -.310E+01 -.173E-03 0.167E-03 -.119E-03
-.192E+02 -.167E+03 -.943E+02 0.177E+02 0.166E+03 0.978E+02 -.807E-02 0.410E+00 -.270E+00 -.517E-04 0.137E-04 0.104E-03
-.174E+03 -.149E+03 0.627E+02 0.178E+03 0.149E+03 -.648E+02 -.232E+01 0.136E+01 -.107E+01 -.219E-03 -.243E-03 0.140E-03
-.175E+03 -.146E+03 0.155E+03 0.178E+03 0.147E+03 -.159E+03 -.169E+01 -.142E+01 0.252E+01 -.439E-03 -.396E-03 0.122E-03
-.161E+03 -.149E+03 0.581E+00 0.167E+03 0.152E+03 -.541E+01 -.418E+01 0.273E+01 -.289E+01 -.305E-04 -.233E-03 0.194E-03
-.104E+02 -.151E+03 -.150E+03 0.115E+02 0.148E+03 0.156E+03 -.369E+01 0.340E+00 -.154E+01 0.178E-03 0.798E-04 0.338E-03
-.280E+02 -.120E+03 -.140E+03 0.207E+02 0.124E+03 0.138E+03 0.536E+01 -.269E+01 0.144E+01 0.358E-03 0.200E-04 0.202E-03
0.941E+02 0.200E+02 -.257E+03 -.956E+02 -.220E+02 0.260E+03 0.100E+01 0.154E+01 -.206E+01 0.346E-03 0.186E-03 0.285E-03
0.127E+03 0.116E+03 -.224E+03 -.128E+03 -.118E+03 0.226E+03 0.263E+01 0.985E+00 -.799E+00 0.348E-03 0.286E-03 0.261E-03
-.842E+01 0.356E+02 -.117E+03 0.172E+02 -.383E+02 0.119E+03 -.692E+01 0.416E+01 -.344E+01 0.522E-03 0.172E-03 0.242E-03
-.810E+02 -.106E+03 -.537E+02 0.804E+02 0.108E+03 0.532E+02 -.839E+00 -.376E+01 0.153E+01 0.231E-03 0.196E-03 0.899E-05
-.168E+03 -.131E+03 -.634E+02 0.169E+03 0.133E+03 0.622E+02 -.123E+01 -.141E+01 0.214E+01 0.225E-03 0.395E-04 0.982E-05
0.199E+03 0.671E+02 -.301E+02 -.207E+03 -.693E+02 0.263E+02 0.737E+01 0.324E+01 0.457E+01 0.248E-03 0.182E-03 0.134E-03
0.232E+03 -.383E+02 -.882E+01 -.233E+03 0.411E+02 0.830E+01 0.731E+00 -.353E+01 0.131E-01 0.411E-03 0.277E-03 0.221E-03
0.218E+03 -.708E+02 0.207E+02 -.220E+03 0.736E+02 -.209E+02 0.137E+01 -.186E+01 0.221E+00 0.216E-03 -.204E-03 -.743E-04
0.929E+02 -.146E+02 -.356E+01 -.880E+02 0.181E+02 0.786E+01 -.465E+01 -.322E+01 -.375E+01 -.671E-04 -.347E-03 -.123E-03
0.664E+02 0.137E+03 -.135E+02 -.660E+02 -.141E+03 0.127E+02 -.104E+01 0.220E+01 0.466E+00 0.326E-04 -.388E-03 -.375E-04
0.107E+03 0.190E+03 -.790E+02 -.107E+03 -.193E+03 0.805E+02 -.621E+00 0.214E+01 -.184E+01 0.273E-03 -.116E-03 0.490E-04
0.486E+02 -.382E+02 -.300E+02 -.470E+02 0.314E+02 0.272E+02 0.277E+01 0.850E+00 0.280E+01 -.146E-03 -.182E-03 0.488E-04
0.157E+02 -.392E+02 -.598E+02 -.160E+02 0.364E+02 0.579E+02 -.106E+01 0.144E+00 0.343E+00 -.114E-03 0.236E-03 -.496E-05
0.841E+02 -.178E+03 -.117E+02 -.859E+02 0.179E+03 0.107E+02 0.144E+01 0.418E+00 0.155E+01 -.305E-03 0.240E-03 -.170E-03
0.566E+02 -.865E+02 0.328E+02 -.599E+02 0.862E+02 -.355E+02 0.209E+01 0.358E+01 0.369E+01 -.397E-03 -.291E-03 -.283E-03
0.126E+03 -.251E+03 -.286E+02 -.128E+03 0.252E+03 0.279E+02 0.184E+01 -.312E+01 -.245E+00 -.377E-03 0.618E-03 -.324E-03
0.131E+03 -.226E+03 -.144E+03 -.133E+03 0.231E+03 0.146E+03 -.177E+01 0.614E+00 -.304E+00 -.116E-03 0.728E-03 -.244E-03
0.281E+02 -.325E+01 -.198E+03 -.251E+02 -.815E+00 0.198E+03 0.949E+00 -.143E+00 -.239E+00 -.179E-04 0.559E-03 -.256E-03
-.333E+01 0.353E+02 -.156E+03 0.523E+01 -.376E+02 0.156E+03 -.114E+01 0.206E+01 0.521E-01 0.308E-04 0.485E-03 -.136E-03
0.429E+02 -.838E+02 -.171E+03 -.438E+02 0.898E+02 0.178E+03 -.153E+01 -.219E+01 -.341E+01 -.227E-03 0.301E-03 -.578E-03
0.798E+02 -.193E+03 -.153E+03 -.758E+02 0.194E+03 0.157E+03 -.375E+01 -.148E+01 -.385E+01 -.124E-03 0.696E-03 -.376E-03
0.805E+02 -.135E+03 -.750E+02 -.817E+02 0.131E+03 0.698E+02 0.233E+01 0.367E+01 0.354E+01 -.113E-03 -.179E-03 -.730E-03
0.226E+03 -.187E+03 -.142E+03 -.228E+03 0.187E+03 0.142E+03 0.105E+01 -.168E+01 -.160E+01 0.877E-04 -.768E-04 -.320E-03
0.276E+03 -.147E+03 -.116E+03 -.277E+03 0.148E+03 0.116E+03 0.270E+01 -.154E+01 -.532E+00 0.271E-03 -.325E-03 -.230E-03
0.124E+03 -.570E+02 -.683E+02 -.125E+03 0.574E+02 0.748E+02 -.606E+00 -.952E+00 -.459E+01 0.350E-03 -.622E-03 -.320E-03
-.871E+02 -.114E+03 0.169E+02 0.925E+02 0.112E+03 -.141E+02 -.491E+01 0.321E+01 -.472E+01 0.282E-03 -.543E-03 -.440E-03
-.106E+03 -.159E+03 0.766E+02 0.108E+03 0.162E+03 -.777E+02 -.297E+01 -.536E+01 0.168E+01 0.883E-04 -.148E-03 -.509E-03
0.234E+01 0.125E+02 -.234E+01 -.189E+01 -.134E+02 -.262E+01 0.133E+01 -.247E+00 0.354E+01 0.646E-03 -.481E-03 0.576E-03
0.168E+03 -.652E+02 -.493E+02 -.173E+03 0.645E+02 0.499E+02 0.156E+01 -.184E+00 -.433E+00 0.363E-03 -.289E-03 0.402E-03
0.280E+01 -.167E+03 -.111E+02 -.343E+01 0.168E+03 0.110E+02 0.626E+00 -.314E-01 0.158E+01 0.301E-03 -.147E-03 0.468E-03
-.165E+03 -.151E+03 0.291E+02 0.167E+03 0.152E+03 -.217E+02 -.966E+00 -.136E+00 -.346E+01 -.866E-04 -.300E-04 0.441E-03
-.284E+03 -.806E+02 0.129E+03 0.286E+03 0.810E+02 -.131E+03 -.225E+01 -.702E+00 -.387E+00 -.112E-03 0.107E-03 0.700E-03
-.206E+03 -.169E+00 0.112E+03 0.207E+03 0.613E+00 -.110E+03 -.211E+01 -.228E+00 -.617E+00 0.357E-03 -.263E-03 0.109E-02
-.243E+03 0.678E+02 0.606E+02 0.252E+03 -.733E+02 -.609E+02 -.801E+01 0.648E+01 0.288E+01 0.177E-04 0.558E-04 -.254E-03
-.124E+03 0.878E+02 0.775E+02 0.120E+03 -.904E+02 -.827E+02 0.185E+01 -.443E+00 0.466E+01 -.112E-03 -.212E-03 -.372E-03
-.128E+03 -.447E+02 -.445E+02 0.129E+03 0.470E+02 0.441E+02 0.808E-01 0.149E-01 0.351E+01 -.617E-03 -.280E-03 -.192E-03
-.892E+02 -.243E+02 0.206E+02 0.841E+02 0.189E+02 -.249E+02 0.118E+01 0.304E+01 0.525E+01 -.887E-03 -.227E-03 0.401E-04
-.125E+03 -.442E+02 -.780E+02 0.128E+03 0.462E+02 0.759E+02 -.369E+01 -.301E+01 0.744E+00 -.620E-03 -.567E-03 -.748E-03
-.774E+02 0.643E+02 -.920E+02 0.830E+02 -.602E+02 0.903E+02 0.120E+01 0.118E+01 -.566E+01 -.154E-03 -.597E-03 -.545E-03
-.118E+02 0.188E+03 -.266E+02 0.695E+01 -.192E+03 0.286E+02 -.143E+01 -.159E+01 0.249E+01 0.381E-03 -.415E-03 -.202E-03
-.817E+02 0.241E+03 0.117E+02 0.816E+02 -.245E+03 -.114E+02 0.300E+01 0.643E+01 0.296E+01 0.359E-03 -.419E-03 -.583E-03
-.459E+00 0.211E+03 -.678E+02 -.163E+01 -.213E+03 0.708E+02 -.362E+00 -.725E+00 -.559E+01 0.682E-03 -.435E-03 -.162E-03
0.582E+02 0.211E+03 -.753E+02 -.673E+02 -.224E+03 0.836E+02 0.217E+01 0.436E+01 -.213E+01 0.417E-04 -.547E-03 -.495E-03
-.782E+02 0.281E+03 -.649E+02 0.775E+02 -.284E+03 0.600E+02 0.143E+01 0.348E+01 0.395E+01 0.561E-03 0.233E-04 -.259E-04
0.714E+02 0.254E+03 -.106E+03 -.751E+02 -.255E+03 0.108E+03 0.302E+01 0.484E+00 -.489E+00 0.628E-03 0.168E-03 0.157E-03
0.262E+02 0.233E+03 -.906E+02 -.294E+02 -.235E+03 0.915E+02 0.122E+01 0.287E+00 0.376E+00 0.339E-03 0.412E-03 0.390E-03
-.171E+03 0.213E+03 -.577E+02 0.172E+03 -.213E+03 0.655E+02 0.325E+00 -.109E+01 -.751E+01 0.230E-04 0.606E-03 0.838E-03
-.333E+03 0.205E+03 0.952E+02 0.337E+03 -.205E+03 -.966E+02 -.146E+01 -.441E-02 0.456E+01 -.332E-03 0.769E-03 0.108E-02
-.200E+03 0.310E+03 -.516E+00 0.203E+03 -.314E+03 0.476E+00 0.853E-01 0.607E+01 -.609E+00 0.299E-03 0.852E-03 0.335E-03
-.872E+02 0.175E+03 -.280E+02 0.812E+02 -.173E+03 0.249E+02 0.588E+01 -.136E+01 0.687E+00 0.145E-03 0.162E-03 0.599E-03
0.473E+02 0.108E+03 -.164E+03 -.489E+02 -.109E+03 0.166E+03 0.322E+01 0.235E+01 -.249E+01 0.355E-03 0.556E-04 0.546E-03
0.348E+02 -.104E+03 -.174E+03 -.362E+02 0.107E+03 0.176E+03 -.218E+01 -.633E+01 -.583E+01 0.240E-03 -.120E-03 0.822E-03
0.123E+02 -.921E+02 -.886E+02 -.841E+01 0.949E+02 0.930E+02 -.103E-01 -.268E+01 -.485E+01 0.198E-03 -.278E-03 0.342E-03
-.375E+02 -.167E+03 0.138E+02 0.323E+02 0.181E+03 -.111E+02 0.121E+01 -.131E+02 -.206E+01 0.665E-03 0.643E-04 0.102E-03
-.257E+03 0.777E+02 -.116E+03 0.271E+03 -.747E+02 0.137E+03 -.769E+01 -.141E+01 -.739E+01 0.242E-03 0.679E-04 0.543E-03
0.523E+02 -.690E+02 0.687E+02 -.583E+02 0.724E+02 -.712E+02 0.303E+01 -.105E+01 0.164E+01 0.418E-03 -.111E-03 -.196E-03
0.106E+03 -.742E+02 0.403E+02 -.104E+03 0.751E+02 -.400E+02 0.218E+00 -.105E+01 0.284E+00 0.125E-03 -.858E-04 -.333E-03
0.266E+03 0.952E+02 -.222E+02 -.267E+03 -.962E+02 0.227E+02 0.102E+01 0.588E+00 0.504E+00 0.171E-04 0.864E-04 -.214E-03
0.216E+03 0.557E+02 0.652E+01 -.220E+03 -.523E+02 -.976E+01 0.197E+01 -.346E+01 0.162E+01 0.243E-03 0.116E-04 0.226E-03
0.293E+03 0.186E+03 -.107E+03 -.296E+03 -.188E+03 0.108E+03 0.135E+01 0.148E+01 -.204E+01 0.278E-03 -.423E-04 -.328E-03
0.137E+03 0.158E+03 -.995E+02 -.135E+03 -.159E+03 0.103E+03 0.425E-01 0.784E+00 -.827E+00 0.256E-03 -.103E-03 -.598E-03
0.478E+02 0.436E+01 0.224E+02 -.470E+02 -.329E+01 -.220E+02 -.644E+00 -.778E+00 -.805E+00 0.273E-04 -.280E-04 -.497E-03
0.364E+02 -.105E+03 0.118E+03 -.340E+02 0.109E+03 -.121E+03 -.161E+01 -.133E+01 0.202E+01 0.593E-04 0.519E-04 -.404E-03
-.510E+02 0.451E+02 0.357E+02 0.561E+02 -.415E+02 -.339E+02 -.210E+01 -.163E+00 -.454E+01 -.215E-03 -.231E-03 -.659E-03
0.324E+02 0.202E+03 -.838E+02 -.339E+02 -.204E+03 0.886E+02 -.360E+01 -.144E+01 -.452E+01 -.860E-04 -.309E-03 -.116E-02
-.819E+02 0.160E+03 0.828E+02 0.751E+02 -.162E+03 -.888E+02 0.431E+01 -.656E+00 0.251E+01 -.283E-03 -.428E-03 -.644E-03
-.145E+03 0.357E+03 -.491E+02 0.147E+03 -.360E+03 0.536E+02 -.323E-01 0.378E+01 -.448E+00 -.335E-03 -.625E-03 -.434E-03
-.159E+03 0.329E+03 0.177E+02 0.157E+03 -.333E+03 -.182E+02 -.850E+00 0.122E+01 0.394E+00 -.461E-03 -.527E-03 -.648E-03
-.184E+03 0.668E+02 0.467E+02 0.187E+03 -.649E+02 -.444E+02 -.129E+01 -.548E+01 -.807E+01 -.598E-03 -.524E-03 -.110E-02
-.300E+03 0.977E+01 0.253E+03 0.303E+03 -.121E+02 -.255E+03 -.273E+01 0.403E+01 0.637E+01 -.409E-03 -.172E-03 -.590E-03
-.210E+03 -.260E+01 0.155E+03 0.212E+03 0.580E+01 -.156E+03 0.402E+00 -.131E+01 -.726E+00 -.261E-03 -.212E-03 -.630E-03
-.514E+02 -.101E+03 0.339E+02 0.540E+02 0.104E+03 -.387E+02 0.173E+01 -.109E+01 0.579E+01 0.507E-03 -.650E-03 0.327E-04
-.278E+03 -.657E+02 0.110E+03 0.280E+03 0.618E+02 -.108E+03 -.300E+01 -.230E+01 0.266E+01 0.508E-03 -.506E-03 0.106E-03
-.203E+03 -.839E+02 0.152E+03 0.210E+03 0.883E+02 -.157E+03 0.209E+01 0.159E+01 -.119E+00 0.494E-03 -.212E-03 0.523E-04
-.304E+01 -.105E+01 0.573E+02 -.553E+00 -.453E+01 -.519E+02 -.523E+01 0.413E+01 -.373E+01 0.345E-03 -.573E-04 -.252E-04
0.217E+03 -.884E+02 -.299E+01 -.221E+03 0.922E+02 0.474E-01 0.359E+01 0.162E-01 -.322E+00 0.335E-03 -.281E-03 0.404E-04
0.219E+03 -.803E+02 -.336E+02 -.225E+03 0.779E+02 0.368E+02 0.448E+01 0.885E+00 -.115E+00 0.456E-03 -.551E-03 0.141E-03
-.141E+03 -.206E+02 0.201E+03 0.150E+03 0.255E+02 -.207E+03 0.233E+01 -.349E+01 0.262E+01 0.160E-03 -.238E-04 0.833E-04
-.159E+03 -.314E+01 0.227E+03 0.162E+03 0.638E+01 -.229E+03 0.888E+00 -.227E+01 0.349E+00 0.194E-03 0.620E-04 -.542E-04
0.724E+02 0.103E+03 0.190E+03 -.776E+02 -.103E+03 -.192E+03 -.287E+00 0.299E+00 0.103E+01 0.452E-03 0.231E-03 -.771E-04
0.966E+02 0.386E+02 0.928E+02 -.104E+03 -.374E+02 -.944E+02 0.143E+01 -.441E+01 0.255E+01 0.668E-03 0.107E-03 -.429E-04
0.984E+02 0.151E+03 0.175E+03 -.102E+03 -.154E+03 -.173E+03 0.370E+01 0.597E+00 -.558E+00 0.578E-03 0.178E-03 -.124E-03
0.331E+02 0.151E+03 0.176E+03 -.347E+02 -.152E+03 -.176E+03 -.112E+00 0.153E+01 -.883E+00 0.542E-03 0.449E-05 -.109E-03
-.185E+03 0.115E+03 0.158E+03 0.189E+03 -.117E+03 -.157E+03 -.576E+00 -.505E+00 -.273E+00 0.191E-03 -.131E-03 -.215E-03
-.257E+03 0.103E+02 0.188E+03 0.261E+03 -.850E+01 -.189E+03 -.308E+01 -.808E+00 0.583E+00 0.888E-05 -.136E-03 -.212E-03
-.148E+03 0.217E+03 0.143E+03 0.154E+03 -.218E+03 -.142E+03 -.895E+00 0.373E+01 -.274E+01 0.231E-03 -.252E-03 -.360E-03
0.286E+02 0.201E+03 0.148E+03 -.300E+02 -.205E+03 -.145E+03 -.264E+01 0.312E+01 -.265E+01 0.672E-03 -.507E-04 -.175E-03
0.283E+02 0.273E+03 0.191E+03 -.317E+02 -.268E+03 -.195E+03 0.333E+01 -.342E+01 0.285E+01 0.513E-03 -.282E-03 -.309E-03
0.200E+03 0.332E+03 0.178E+03 -.204E+03 -.334E+03 -.177E+03 0.263E+01 0.139E+01 -.105E+01 0.293E-03 -.266E-03 -.421E-03
0.221E+03 0.304E+03 0.199E+03 -.224E+03 -.306E+03 -.200E+03 0.218E+01 0.554E+00 0.451E+00 0.298E-03 -.290E-03 -.422E-03
0.462E+02 0.180E+03 0.169E+03 -.442E+02 -.187E+03 -.166E+03 -.185E+01 0.571E+01 -.429E+01 0.347E-03 -.342E-03 -.266E-03
-.131E+03 0.450E+02 0.208E+03 0.134E+03 -.436E+02 -.211E+03 -.231E+01 -.257E+01 0.160E+01 0.446E-03 -.223E-03 -.328E-03
-.800E+02 0.189E+03 0.173E+03 0.812E+02 -.190E+03 -.172E+03 -.174E+01 -.139E+01 -.901E+00 0.487E-03 -.294E-03 -.346E-03
0.540E+02 0.138E+02 0.150E+03 -.543E+02 -.154E+02 -.158E+03 0.511E-01 0.197E+01 0.890E+01 0.191E-03 -.182E-03 -.494E-03
0.822E+02 -.115E+03 0.114E+03 -.851E+02 0.118E+03 -.115E+03 0.243E+01 -.275E+01 -.726E-01 0.411E-05 -.191E-03 -.412E-03
0.118E+03 -.111E+03 0.119E+03 -.119E+03 0.111E+03 -.120E+03 0.733E+00 -.576E+00 0.873E+00 -.950E-04 -.153E-03 -.333E-03
0.712E+02 0.834E+01 0.668E+02 -.714E+02 -.833E+01 -.677E+02 -.640E-01 0.285E+00 0.114E+01 0.994E-04 -.744E-04 -.221E-03
0.280E+02 0.165E+03 0.171E+02 -.274E+02 -.166E+03 -.189E+02 -.720E+00 0.101E+01 0.204E-01 0.302E-03 -.163E-03 -.198E-03
0.684E+01 0.180E+03 0.168E+02 -.457E+01 -.182E+03 -.157E+02 -.159E+01 0.154E+01 -.991E+00 0.309E-03 -.214E-03 -.325E-03
0.131E+03 0.216E+03 -.278E+03 -.133E+03 -.219E+03 0.279E+03 0.250E+01 0.340E+01 -.242E+01 -.683E-04 0.279E-03 0.727E-03
0.130E+03 -.197E+03 -.255E+03 -.110E+03 0.195E+03 0.267E+03 -.189E+02 0.365E+01 -.158E+02 -.257E-03 0.195E-03 0.910E-03
-.189E+03 -.192E+03 0.576E+02 0.195E+03 0.190E+03 -.550E+02 -.924E+01 0.169E+01 -.931E+00 -.112E-03 0.155E-03 -.140E-03
-.463E+02 -.188E+03 -.749E+02 0.451E+02 0.187E+03 0.688E+02 0.296E+01 0.199E+01 0.573E+01 0.347E-03 -.657E-04 0.245E-03
0.385E+02 -.129E+03 -.640E+02 -.389E+02 0.135E+03 0.683E+02 -.109E+01 -.416E+01 -.395E+01 -.317E-03 -.353E-03 -.930E-04
0.154E+03 -.123E+03 -.113E+03 -.158E+03 0.122E+03 0.114E+03 0.289E+01 0.187E+01 -.183E+01 -.300E-03 0.158E-03 -.938E-03
-.214E+03 -.189E+03 0.644E+02 0.213E+03 0.199E+03 -.782E+02 0.304E+01 -.100E+02 0.711E+01 -.167E-03 -.851E-05 0.856E-04
0.194E+01 0.218E+03 -.455E+02 -.347E+01 -.212E+03 0.400E+02 0.313E+01 -.656E+01 0.367E+01 0.729E-03 -.465E-03 -.839E-03
0.626E+02 0.738E+02 -.308E+01 -.592E+02 -.890E+02 0.230E+01 -.412E+01 0.148E+02 0.583E+01 0.456E-03 -.128E-03 -.164E-03
-.385E+02 0.248E+03 0.673E+02 0.407E+02 -.254E+03 -.673E+02 -.203E+01 0.587E+01 0.181E+01 -.326E-03 -.415E-03 -.109E-02
-.159E+02 0.677E+02 0.965E+02 0.145E+02 -.697E+02 -.932E+02 0.162E+01 0.347E+01 -.500E+01 0.502E-03 -.663E-05 0.404E-04
-.112E+02 0.253E+03 0.245E+03 0.908E+01 -.251E+03 -.246E+03 0.683E+00 -.286E+01 0.526E+00 0.623E-03 -.207E-03 -.342E-03
-.296E+03 -.412E+03 0.951E+02 0.338E+03 0.417E+03 -.102E+03 -.408E+02 -.410E+01 0.716E+01 0.341E-03 0.469E-03 -.333E-03
-.166E+03 0.195E+03 -.389E+03 0.221E+03 -.218E+03 0.403E+03 -.517E+02 0.216E+02 -.123E+02 0.441E-03 0.447E-03 0.822E-03
0.351E+03 0.731E+02 -.241E+03 -.400E+03 -.627E+02 0.271E+03 0.474E+02 -.101E+02 -.289E+02 -.563E-03 0.344E-03 0.914E-03
0.936E+02 0.363E+03 0.344E+02 -.763E+02 -.396E+03 -.682E+02 -.181E+02 0.313E+02 0.332E+02 0.439E-03 -.213E-03 0.755E-03
0.511E+03 -.177E+03 -.956E+02 -.573E+03 0.208E+03 0.928E+02 0.529E+02 -.263E+02 0.223E+01 0.432E-03 0.811E-03 0.140E-02
0.130E+03 0.109E+02 -.792E+02 -.131E+03 0.263E+02 0.782E+02 0.128E+00 -.353E+02 0.691E+00 0.560E-03 0.602E-03 0.387E-03
-.267E+03 -.118E+03 0.248E+03 0.307E+03 0.122E+03 -.275E+03 -.431E+02 -.319E+01 0.278E+02 -.465E-03 -.227E-03 0.154E-03
-.419E+02 -.393E+03 -.155E+03 0.271E+02 0.394E+03 0.203E+03 0.155E+02 0.378E+00 -.498E+02 -.308E-03 0.690E-03 -.337E-03
-.332E+03 -.307E+03 0.158E+03 0.345E+03 0.327E+03 -.186E+03 -.162E+02 -.234E+02 0.346E+02 -.467E-03 -.828E-03 0.301E-03
0.305E+03 -.159E+03 -.367E+03 -.339E+03 0.145E+03 0.397E+03 0.369E+02 0.153E+02 -.317E+02 0.487E-03 0.368E-03 0.560E-03
0.312E+03 0.799E+02 -.703E+02 -.331E+03 -.105E+03 0.733E+02 0.228E+02 0.289E+02 -.425E+01 0.106E-02 -.785E-03 -.303E-03
-.571E+02 0.177E+02 -.185E+03 0.892E+02 -.470E+02 0.194E+03 -.348E+02 0.318E+02 -.956E+01 -.148E-03 -.245E-03 0.363E-03
0.179E+03 -.356E+03 -.122E+02 -.202E+03 0.401E+03 0.273E+02 0.233E+02 -.469E+02 -.156E+02 -.595E-03 -.126E-02 -.786E-03
-.129E+03 0.142E+03 -.600E+02 0.166E+03 -.192E+03 0.367E+02 -.334E+02 0.452E+02 0.211E+02 -.211E-03 -.278E-03 -.141E-02
0.370E+03 -.459E+03 -.108E+03 -.416E+03 0.493E+03 0.966E+02 0.454E+02 -.332E+02 0.110E+02 -.568E-03 0.166E-02 -.530E-03
-.434E+03 0.316E+03 0.159E+03 0.464E+03 -.326E+03 -.197E+03 -.343E+02 0.957E+01 0.345E+02 -.647E-03 0.698E-03 0.111E-02
-.174E+03 0.293E+03 0.187E+03 0.153E+03 -.338E+03 -.237E+03 0.151E+02 0.426E+02 0.380E+02 0.472E-03 -.289E-03 -.124E-03
-.321E+03 -.242E+03 -.142E+03 0.362E+03 0.280E+03 0.167E+03 -.386E+02 -.370E+02 -.254E+02 -.121E-02 0.125E-03 0.829E-03
0.111E+03 0.538E+03 -.510E+02 -.142E+03 -.573E+03 0.458E+02 0.336E+02 0.375E+02 0.629E+01 0.907E-03 -.124E-02 -.238E-03
-.141E+03 -.942E+02 -.174E+03 0.185E+03 0.153E+03 0.179E+03 -.361E+02 -.493E+02 -.856E+01 0.767E-04 -.365E-03 -.914E-03
-.320E+03 0.136E+03 0.261E+03 0.312E+03 -.127E+03 -.289E+03 0.749E+01 -.855E+01 0.314E+02 -.205E-03 -.749E-03 0.244E-03
-.313E+03 -.394E+03 0.203E+03 0.352E+03 0.426E+03 -.219E+03 -.382E+02 -.314E+02 0.171E+02 0.725E-03 -.109E-03 -.532E-03
0.558E+03 0.374E+03 -.720E+02 -.583E+03 -.413E+03 0.996E+02 0.253E+02 0.400E+02 -.272E+02 0.406E-03 0.110E-03 0.530E-03
-.162E+03 -.138E+03 0.329E+03 0.175E+03 0.170E+03 -.360E+03 -.143E+02 -.338E+02 0.330E+02 -.370E-03 -.280E-03 -.803E-03
0.155E+03 0.487E+03 -.205E+03 -.189E+03 -.515E+03 0.217E+03 0.369E+02 0.310E+02 -.131E+02 -.484E-03 -.103E-02 -.216E-02
0.322E+02 -.101E+03 0.240E+03 -.408E+02 0.141E+03 -.229E+03 0.752E+01 -.385E+02 -.103E+02 0.427E-03 -.237E-03 -.579E-03
-.372E+03 -.280E+02 0.279E+03 0.404E+03 0.283E+02 -.284E+03 -.398E+02 -.772E-01 0.575E+01 -.425E-04 -.226E-03 0.145E-03
0.378E+03 0.176E+03 -.732E+02 -.415E+03 -.198E+03 0.888E+02 0.394E+02 0.239E+02 -.176E+02 0.580E-03 -.231E-03 0.312E-04
-.530E+03 0.262E+03 0.255E+03 0.568E+03 -.242E+03 -.266E+03 -.418E+02 -.226E+02 0.117E+02 -.176E-03 -.568E-03 -.916E-03
0.394E+03 0.262E+03 0.262E+03 -.443E+03 -.266E+03 -.264E+03 0.526E+02 0.457E+01 0.154E+01 0.567E-03 -.586E-04 -.411E-03
0.820E+02 -.113E+02 -.174E+02 -.877E+02 0.138E+02 0.192E+02 0.535E+01 -.224E+01 -.157E+01 0.469E-04 0.141E-03 0.175E-03
-.342E+02 0.218E+02 -.104E+02 0.386E+02 -.236E+02 0.870E+01 -.476E+01 0.204E+01 0.245E+01 0.596E-04 0.112E-03 0.941E-04
0.105E+03 -.850E+01 -.271E+02 -.107E+03 0.794E+01 0.275E+02 0.424E+01 0.179E+01 0.788E+00 0.571E-04 0.894E-04 0.187E-03
0.647E+02 -.365E+02 0.466E+01 -.684E+02 0.375E+02 -.734E+01 0.399E+01 -.120E+01 0.398E+01 -.390E-05 0.678E-04 -.130E-05
-.699E+02 -.702E+02 0.600E+01 0.723E+02 0.709E+02 -.635E+01 -.469E+01 -.287E-01 0.681E+00 0.140E-03 -.646E-05 0.102E-04
-.195E+02 -.584E+02 -.524E+02 0.208E+02 0.590E+02 0.543E+02 -.328E+01 0.181E+01 -.229E+01 0.653E-04 0.117E-04 0.181E-03
-.682E+02 -.366E+02 0.381E+02 0.737E+02 0.356E+02 -.402E+02 -.537E+01 0.894E+00 0.213E+01 0.724E-04 0.459E-04 0.606E-05
-.452E+02 -.303E+02 0.674E+02 0.468E+02 0.308E+02 -.732E+02 -.128E+01 -.532E+00 0.574E+01 -.728E-05 0.113E-04 0.235E-04
0.166E+02 -.489E+02 -.255E+02 -.239E+02 0.499E+02 0.281E+02 0.633E+01 -.512E+00 -.225E+01 0.134E-04 0.943E-04 -.598E-04
0.129E+02 -.435E+02 -.377E+02 -.147E+02 0.437E+02 0.432E+02 0.151E+01 0.365E+00 -.581E+01 0.159E-04 0.654E-04 -.418E-04
0.373E+02 -.654E+02 -.343E+02 -.398E+02 0.652E+02 0.374E+02 0.362E+01 0.117E+01 -.404E+01 -.432E-04 0.104E-03 -.777E-04
-.534E+02 -.317E+02 0.581E+02 0.567E+02 0.334E+02 -.630E+02 -.351E+01 -.147E+01 0.462E+01 -.108E-03 -.135E-03 0.247E-04
0.471E+02 0.238E+02 -.830E+02 -.474E+02 -.276E+02 0.873E+02 0.349E+00 0.396E+01 -.444E+01 0.106E-03 0.397E-04 0.997E-04
0.664E+02 0.476E+02 -.715E+02 -.726E+02 -.499E+02 0.750E+02 0.529E+01 0.143E+01 -.331E+01 0.521E-04 0.773E-04 0.103E-03
-.191E+02 -.243E+02 0.246E+02 0.190E+02 0.274E+02 -.290E+02 0.513E+00 -.232E+01 0.525E+01 0.560E-04 0.302E-04 -.241E-04
-.821E+02 -.386E+02 0.249E+02 0.880E+02 0.398E+02 -.284E+02 -.495E+01 -.314E+00 0.384E+01 0.665E-05 -.433E-04 -.440E-05
0.723E+02 -.246E+02 0.109E+01 -.730E+02 0.295E+02 -.279E+00 0.828E+00 -.558E+01 -.951E+00 0.143E-03 0.122E-03 0.113E-03
0.717E+02 -.451E+02 0.116E+02 -.759E+02 0.478E+02 -.130E+02 0.470E+01 -.294E+01 0.145E+01 0.635E-04 -.865E-04 -.341E-04
-.419E+01 0.538E+02 -.858E+01 0.517E+01 -.602E+02 0.690E+01 -.125E+01 0.589E+01 0.145E+01 -.109E-04 -.124E-03 0.129E-04
0.741E+01 0.614E+02 -.287E+02 -.291E+01 -.651E+02 0.309E+02 -.488E+01 0.277E+01 -.213E+01 0.965E-04 -.285E-04 0.905E-05
0.466E+02 -.807E+02 0.116E+01 -.507E+02 0.857E+02 -.880E+00 0.404E+01 -.455E+01 -.293E+00 -.130E-03 0.151E-03 -.144E-03
-.113E+02 0.298E+02 -.312E+02 0.133E+02 -.325E+02 0.310E+02 -.346E+01 0.360E+01 0.737E+00 0.539E-04 0.961E-04 -.361E-04
0.798E+02 -.680E+02 -.584E+02 -.855E+02 0.734E+02 0.646E+02 0.402E+01 -.401E+01 -.425E+01 0.339E-05 0.267E-04 -.673E-04
0.997E+02 -.305E+02 -.208E+02 -.106E+03 0.301E+02 0.211E+02 0.588E+01 0.885E+00 0.372E+00 0.742E-04 -.755E-04 -.456E-04
-.676E+02 -.207E+02 0.541E+02 0.704E+02 0.192E+02 -.575E+02 -.293E+01 0.107E+01 0.477E+01 0.697E-04 -.235E-03 -.140E-03
-.714E+02 -.251E+02 0.314E+02 0.756E+02 0.252E+02 -.319E+02 -.532E+01 0.354E+00 0.631E+00 -.502E-04 -.687E-04 -.145E-03
0.657E+02 -.136E+02 -.455E+02 -.659E+02 0.143E+02 0.453E+02 0.308E+01 0.123E+01 -.158E+01 0.814E-04 -.543E-04 0.734E-04
0.321E+02 -.433E+02 -.445E+01 -.413E+02 0.410E+02 0.252E+00 0.624E+01 0.198E+01 0.297E+01 0.134E-03 -.303E-04 0.154E-03
-.983E+02 -.274E+02 0.313E+02 0.103E+03 0.293E+02 -.333E+02 -.467E+01 -.216E+01 0.254E+01 -.452E-04 0.934E-04 0.231E-03
-.109E+03 -.991E+01 0.388E+02 0.117E+03 0.112E+02 -.354E+02 -.644E+01 -.111E+01 -.243E+01 0.520E-04 -.709E-04 0.320E-03
-.395E+02 -.267E+02 -.361E+02 0.460E+02 0.324E+02 0.348E+02 -.507E+01 -.452E+01 0.281E+00 -.143E-03 -.991E-04 -.206E-03
0.466E+01 0.989E+02 0.311E+02 -.126E+02 -.107E+03 -.308E+02 0.588E+01 0.520E+01 -.172E+00 0.154E-03 -.118E-03 -.132E-03
0.471E+02 0.596E+02 -.330E+02 -.515E+02 -.606E+02 0.364E+02 0.441E+01 0.779E+00 -.394E+01 0.140E-03 -.296E-04 0.173E-04
0.329E+02 0.630E+02 -.236E+02 -.375E+02 -.665E+02 0.220E+02 0.485E+01 0.295E+01 0.184E+01 0.804E-04 0.102E-03 0.954E-04
-.106E+03 0.248E+02 0.568E+02 0.109E+03 -.236E+02 -.592E+02 -.390E+01 -.237E+01 0.276E+01 -.200E-03 0.199E-03 0.401E-03
-.102E+03 0.882E+02 0.147E+02 0.106E+03 -.902E+02 -.138E+02 -.469E+01 -.909E+00 -.605E+00 -.147E-03 0.193E-03 0.486E-04
0.220E+02 0.168E+02 -.770E+02 -.226E+02 -.172E+02 0.834E+02 -.153E+00 0.310E+00 -.605E+01 0.109E-03 0.223E-04 0.919E-04
0.351E+02 -.569E+02 -.829E+02 -.392E+02 0.614E+02 0.871E+02 0.446E+01 -.283E+01 -.312E+01 -.382E-05 -.141E-04 0.157E-03
-.274E+02 -.801E+02 0.376E+02 0.275E+02 0.827E+02 -.398E+02 -.472E+00 -.391E+01 0.357E+01 0.142E-03 -.645E-05 -.258E-04
-.129E+03 0.396E+02 0.551E+01 0.132E+03 -.400E+02 -.448E+01 -.458E+01 -.808E-01 0.901E+00 -.121E-03 0.561E-04 0.711E-04
0.857E+02 0.653E+02 -.450E+02 -.884E+02 -.682E+02 0.478E+02 0.321E+01 0.299E+01 -.342E+01 0.134E-03 0.133E-04 -.945E-04
-.265E+02 -.563E+02 0.498E+02 0.288E+02 0.595E+02 -.521E+02 -.301E+01 -.417E+01 0.221E+01 0.256E-04 0.110E-04 -.852E-04
-.300E+01 0.107E+03 -.420E+02 0.286E+01 -.110E+03 0.449E+02 0.149E+01 0.255E+01 -.423E+01 -.113E-03 -.198E-03 -.201E-03
-.265E+02 0.119E+03 -.206E+02 0.255E+02 -.121E+03 0.211E+02 0.331E+01 0.362E+01 -.269E+00 -.551E-04 -.112E-03 -.960E-04
-.644E+02 -.472E+02 0.685E+02 0.650E+02 0.503E+02 -.707E+02 0.872E+00 -.432E+01 0.229E+01 -.722E-04 -.771E-04 -.106E-03
-.576E+02 -.407E+02 0.553E+02 0.609E+02 0.440E+02 -.550E+02 -.321E+01 -.444E+01 0.318E+00 -.877E-04 -.671E-04 -.161E-03
-.100E+03 -.758E+01 0.467E+02 0.102E+03 0.762E+01 -.470E+02 -.411E+01 0.191E+01 0.475E-01 0.540E-04 -.131E-03 0.455E-04
-.863E+02 -.161E+02 0.409E+02 0.859E+02 0.167E+02 -.421E+02 -.289E+01 -.192E+01 0.116E+01 0.678E-04 -.811E-04 0.337E-04
0.968E+02 -.844E+01 -.275E+02 -.103E+03 0.999E+01 0.272E+02 0.619E+01 -.660E+00 -.589E+00 0.705E-04 -.931E-04 0.171E-04
0.101E+03 -.155E+02 -.255E+02 -.103E+03 0.145E+02 0.267E+02 0.301E+01 0.329E+01 -.231E+01 0.984E-04 -.130E-03 0.105E-04
0.522E+02 0.436E+02 0.346E+02 -.583E+02 -.453E+02 -.339E+02 0.586E+01 0.152E+01 -.131E+01 0.147E-03 0.216E-04 -.430E-04
-.947E+02 -.179E+02 0.334E+02 0.980E+02 0.190E+02 -.336E+02 -.476E+01 -.198E+01 0.114E+00 -.115E-03 -.114E-03 -.687E-04
0.854E+02 0.933E+02 0.347E+02 -.904E+02 -.984E+02 -.321E+02 0.397E+01 0.462E+01 -.230E+01 0.465E-04 -.679E-04 -.119E-03
0.893E+02 0.775E+02 0.471E+02 -.947E+02 -.777E+02 -.485E+02 0.573E+01 -.501E+00 0.912E+00 0.313E-04 -.975E-04 -.120E-03
-.506E+02 -.497E+02 0.564E+02 0.536E+02 0.530E+02 -.581E+02 -.331E+01 -.438E+01 0.166E+01 0.119E-03 -.442E-04 -.745E-04
-.652E+02 0.492E+02 0.408E+02 0.760E+02 -.499E+02 -.381E+02 -.776E+01 0.468E+00 -.181E+01 0.104E-03 -.708E-04 -.110E-03
0.121E+02 -.472E+02 0.373E+02 -.154E+02 0.513E+02 -.360E+02 0.364E+01 -.434E+01 -.105E+01 -.174E-04 -.548E-04 -.103E-03
0.421E+02 -.519E+02 0.449E+02 -.448E+02 0.549E+02 -.492E+02 0.265E+01 -.294E+01 0.428E+01 -.528E-04 -.588E-04 -.656E-04
-.733E+01 0.780E+02 -.317E+01 0.111E+02 -.838E+02 0.176E+01 -.354E+01 0.498E+01 0.110E+01 0.107E-03 -.484E-04 -.165E-04
-.129E+02 0.771E+02 -.795E+01 0.158E+02 -.801E+02 0.118E+02 -.285E+01 0.285E+01 -.427E+01 0.104E-03 -.818E-04 -.812E-04
0.113E+02 0.702E+02 -.967E+02 -.111E+02 -.776E+02 0.105E+03 -.557E+00 0.594E+01 -.645E+01 -.117E-04 0.107E-03 0.782E-04
0.126E+02 0.240E+01 0.208E+02 -.121E+02 -.408E+01 -.266E+02 -.618E+00 0.169E+01 0.552E+01 0.255E-04 0.540E-05 -.755E-05
-----------------------------------------------------------------------------------------------
0.965E+01 0.387E+02 -.407E+02 -.101E-12 0.115E-11 0.125E-11 -.971E+01 -.387E+02 0.407E+02 0.172E-01 -.699E-02 -.662E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.43837 3.37962 3.84960 -0.897874 2.538100 -1.018641
2.14523 4.48817 2.82188 0.220711 -2.037891 2.496389
0.91659 4.95674 3.18537 -1.341647 0.796031 -0.055156
0.42977 4.18581 4.38210 -0.931082 1.056007 -0.866195
0.34966 6.04134 2.49238 -1.326970 -0.924297 1.968614
1.05487 6.56752 1.47320 -0.281648 3.379611 -2.541381
2.23280 6.05250 1.09427 3.567306 -0.953482 -1.618277
2.89062 5.02958 1.84056 0.587511 1.530910 -2.829542
3.01444 6.62932 -0.18648 1.681529 -1.753848 4.712906
0.78932 7.98023 0.61872 6.717430 -4.706929 2.003936
2.18468 9.43407 13.85881 0.752200 0.511746 2.511366
1.31078 9.92598 12.95756 -2.919909 0.242391 -2.841980
1.75310 10.67432 11.72723 -0.846099 -0.204649 1.891271
3.00964 11.32654 11.60152 -0.892000 -0.304332 -0.585180
3.98412 10.88558 12.48390 1.053303 -1.304817 2.171462
3.53879 9.98813 13.62128 3.074982 -1.218519 -0.050122
2.46038 12.35272 9.40918 1.429666 -0.256756 -0.668546
2.76490 12.46456 8.02663 -1.047906 0.465124 -0.477060
1.71112 12.81232 7.08555 2.112573 -0.213114 -0.112300
0.38299 13.01341 7.42610 1.576737 0.082245 0.636448
0.17644 12.83961 8.81072 0.563293 0.508156 -0.695147
1.17706 12.57092 9.74438 -2.474218 0.907830 -0.160583
13.96752 13.78018 5.18045 6.029422 0.639658 -4.908121
12.56031 14.06292 4.75622 2.622850 1.606969 -5.638028
11.75093 13.81683 5.71286 0.514581 -2.389228 7.088135
12.76709 13.39988 6.81485 -3.212142 0.792487 2.710764
10.39887 13.92588 5.77900 -2.684632 -0.193924 1.285316
9.79110 14.33035 4.61101 -1.478070 -1.008776 3.257288
10.57168 -0.03813 3.60175 1.189811 1.317854 -3.137895
11.96885 14.56430 3.58252 1.181619 0.008340 -0.752833
9.63917 0.58153 2.69276 2.377346 5.385469 -7.715421
8.35429 14.52994 4.30291 -2.680076 -2.217734 4.299347
7.06605 1.02208 2.62789 -1.872874 1.635265 -0.618876
5.80818 0.66164 3.13999 -0.478465 -0.408462 0.739120
4.57805 1.17428 2.66468 1.876769 -1.096107 1.459622
4.54834 2.12757 1.72233 1.832371 1.513586 -1.584838
5.80891 2.65678 1.20945 -1.516387 -1.643768 0.997702
6.98166 2.01015 1.59484 0.328434 0.291484 0.966841
2.24650 2.19073 0.69532 0.169818 1.003170 0.757403
1.15303 2.97091 0.27285 -0.645078 -0.725900 -0.508519
0.16106 2.29041 14.20663 -0.507247 0.891327 -0.014770
0.28083 0.94818 13.78097 0.286159 0.335762 0.548930
1.39166 0.27383 14.31823 -0.634301 -1.403051 -0.244406
2.26876 0.86148 0.49022 -0.386202 -1.267344 -0.381855
14.15193 13.81359 12.31706 4.371001 -5.983786 -0.005640
13.06108 13.51566 11.38500 -1.369832 -2.618362 -1.562056
12.18554 14.57622 11.37833 -0.347827 0.841676 0.532554
12.76595 0.82342 12.37199 -1.197728 3.276035 1.050569
11.01209 14.62908 10.62881 -0.518866 -1.703518 -0.939395
10.73261 13.45265 9.78133 -3.305957 5.640198 1.742747
11.51091 12.42202 9.78392 3.935779 -4.210542 0.474707
12.71786 12.35988 10.57899 0.758256 -0.213478 0.418694
11.19587 11.60709 8.47162 -2.374531 3.805615 4.155017
9.67200 13.30686 8.71326 0.208021 -0.740790 0.755501
9.31311 11.63846 6.80005 1.106520 0.102101 -1.638294
7.92348 11.51500 6.68502 -1.294053 -2.047523 -1.242542
7.19657 10.67257 5.79239 1.041195 -0.647476 -0.061102
7.86385 9.83936 4.81798 -0.960007 -0.550255 1.962268
9.20054 10.36084 4.71353 0.492732 1.046761 -1.887806
9.94416 11.40055 5.55976 -0.946794 -2.088510 0.556214
7.51301 8.89640 2.42930 1.783990 -1.132580 -1.422813
6.43343 8.75416 1.65906 -2.673106 -0.787283 0.228179
6.63526 8.90003 0.24464 -0.008540 0.947872 1.495267
7.68127 9.06844 14.02967 1.139202 0.581628 3.905072
8.80439 9.36583 0.20666 -0.596051 -0.222001 -2.640983
8.67830 9.12762 1.52878 -0.326100 0.215761 0.648704
7.41445 7.68068 11.74972 1.097408 0.969993 2.577888
7.56954 7.74903 10.42729 -2.213594 -3.023387 -0.571113
8.51916 8.75519 10.35306 1.394399 2.395158 3.116995
8.93518 9.45833 11.60270 -3.911007 -2.326178 0.964244
9.06783 8.97407 9.17674 -0.582768 -0.997718 -1.365116
8.44541 8.16542 8.27372 6.761947 5.269512 -7.365991
7.59259 7.28193 8.10992 -6.330971 -6.106819 4.538317
7.09595 6.86290 9.27449 2.956483 3.096060 3.262867
7.17612 6.67890 6.91855 -2.453056 -3.153492 -2.559758
8.74482 8.34572 6.70485 -6.861968 -8.673730 6.234443
8.04902 6.68342 4.62076 0.761089 0.145894 -0.968102
6.96689 6.06207 4.05036 -0.669448 -0.332587 1.628863
6.91809 5.74072 2.72464 -1.908281 -1.709860 1.254026
7.90960 6.01171 1.85223 1.883530 -0.269922 0.300055
9.08786 6.51184 2.19404 1.792168 0.871193 3.237708
9.14309 6.79811 3.62533 2.431122 1.996465 -0.648717
6.49170 6.29837 0.12747 -0.110355 0.210251 -2.381600
5.30299 6.58420 0.75378 1.634598 0.875552 -0.986247
4.34671 7.56498 0.21984 -3.538506 -3.423849 -2.888112
4.16494 7.94095 13.21640 3.891725 0.139175 -0.476710
5.65029 7.94795 12.77932 -4.010506 0.803130 0.629768
6.72192 6.94306 13.48729 6.030511 1.565447 13.307346
3.41440 8.68854 11.01634 -3.018016 2.295989 -0.832158
1.90710 8.96166 10.55896 1.944805 -0.113872 0.577899
1.11546 8.05233 11.22206 -0.243611 -0.384063 1.025259
1.86774 7.37175 12.26160 -1.308327 -0.083108 -1.620283
14.50691 7.80825 10.92416 -1.640209 -0.738315 -0.118512
14.07757 8.30821 9.68229 1.322212 -0.095769 2.498355
0.17594 9.20861 8.99529 0.216585 0.294998 -0.427859
1.43952 9.53492 9.39265 0.750519 1.987179 -1.062899
14.19276 9.49769 7.76383 2.983662 3.416751 -2.688811
12.99584 7.99590 8.88666 -5.037104 -3.782954 0.294584
12.33619 8.60932 6.60177 -2.494494 -2.176802 -3.535195
11.40953 7.50149 6.45065 2.065493 0.726268 4.076117
10.54125 7.60334 5.46813 -2.303124 -2.763240 -0.122738
10.41032 8.70771 4.64905 1.542429 -3.596670 -5.775971
11.58203 9.36567 4.27806 0.209994 1.658889 4.176013
12.34377 9.48430 5.48770 2.003591 1.889505 -1.735408
8.32011 10.75470 3.22137 4.321345 2.043465 1.051945
9.38801 11.46834 2.51507 -0.222723 -6.202611 4.657572
8.83564 12.39532 1.84653 9.340919 5.997930 -4.813996
7.61432 12.71265 1.67291 -8.825399 -1.442314 1.602786
6.58750 11.88626 2.38304 -0.355948 3.863509 -3.267440
6.99132 10.86409 3.04821 -1.945352 -1.526083 3.020669
7.76577 14.50220 0.12615 11.478804 1.457422 -2.755318
7.00143 0.81398 14.11752 3.897684 0.976581 -1.625755
5.78064 0.37734 14.30759 -5.502274 0.709271 -0.630814
5.76881 14.00567 0.62010 -6.344865 -3.244598 0.931335
4.71593 1.18906 13.76443 0.025824 -1.861095 0.596220
4.97664 2.35422 13.09853 -1.689874 0.194061 -0.866200
6.23322 2.84666 12.92378 2.896660 -2.393635 0.821853
7.32932 2.04526 13.43405 0.734634 1.000871 -0.636484
6.16047 4.07261 12.18483 5.298873 3.045105 -1.976383
4.05128 3.34521 12.46252 -4.026987 -0.927130 -0.210186
4.22950 5.41123 11.06071 -0.028081 0.945614 -1.218359
2.90400 5.51347 10.65529 -0.674987 -1.165974 -0.442167
2.44195 6.51606 9.78928 -0.582443 -1.195159 -0.729907
3.28546 7.48304 9.26078 0.151995 -1.354732 -0.961491
4.58480 7.49686 9.67723 0.594232 -1.086189 -1.308807
4.91814 6.50387 10.53218 -0.551080 -1.772292 -0.011163
2.97877 8.15510 7.02667 -0.200523 0.317801 0.643437
2.30843 8.92368 6.10039 -0.387375 0.516910 -0.798463
2.47556 8.55212 4.76193 0.402140 -0.389938 -0.244199
3.28221 7.45439 4.42281 -0.250325 0.295369 0.287788
3.90384 6.73272 5.44307 -0.140738 -0.164359 -1.754956
3.76502 7.09760 6.73351 0.680913 -1.110079 0.092507
1.34694 3.23371 4.66350 0.509818 0.783843 -2.289322
1.98863 8.48197 0.25987 1.410885 1.277557 -3.090827
14.09090 13.36856 6.45969 -2.694570 -0.617623 1.600904
8.25619 0.43198 3.08896 1.798844 0.728239 -0.324412
14.04585 0.29093 12.89158 -1.457986 2.655228 0.288441
9.99685 12.09543 7.97794 -1.474990 0.903563 -0.052680
7.71597 8.88340 12.70034 2.534063 -0.312569 -6.657639
7.90339 7.30223 5.93911 1.604991 -0.272232 -1.831375
3.29792 7.75902 12.01488 -0.670616 -0.340548 5.044568
13.17747 8.62304 7.62271 0.201845 -0.058028 1.795049
7.07127 13.67195 0.90608 0.272190 1.437162 -1.716013
4.84720 4.39053 11.85839 -1.436268 -0.772126 0.107816
3.35781 11.93382 10.39178 0.985172 0.551882 -0.228436
3.48635 2.89492 4.10413 3.268780 -1.511668 0.819136
14.12285 4.38159 5.01094 -1.731377 0.370811 0.974517
3.49637 5.87792 13.65245 -0.726681 -1.359371 -0.692551
14.47602 8.48150 0.56913 -9.094486 3.959272 -0.535773
3.41469 2.67265 1.24078 -0.581518 1.924406 -0.388932
0.33724 13.87464 4.48596 -2.694717 0.275418 0.601698
12.39962 13.32705 7.98839 0.680660 0.918595 -1.283068
10.10024 1.34002 1.60668 -2.777503 -3.531508 5.663324
7.39502 14.15100 5.08190 2.807559 1.122298 -2.110660
7.11187 8.70195 4.17023 3.205523 3.956453 -1.265078
0.41582 12.94867 12.54503 -2.759521 2.520398 -0.398999
12.26544 1.90075 12.73897 0.914776 -1.676299 -0.546631
11.81495 10.73347 8.05998 3.230181 -4.956068 -2.204321
8.71224 13.99059 8.45186 -0.534792 0.654558 0.028678
7.82970 5.90721 0.56733 -4.494852 -0.650776 -4.408640
6.23602 6.64353 12.43858 -5.251753 -2.511035 -12.057856
9.71573 10.20164 12.07246 2.045229 1.649516 -0.288841
6.31862 5.72115 6.74333 2.799159 2.641552 1.084357
9.38033 9.24697 6.71565 7.988714 9.993124 -3.347067
9.68988 8.36852 3.41090 -0.117110 0.144126 3.122068
4.36817 9.41147 10.69161 0.452548 0.691590 1.140292
1.32424 6.49147 12.92339 0.173450 0.641179 0.428565
14.55457 10.36146 6.88476 -0.929126 -1.762096 1.836277
12.00785 7.20812 9.18140 2.448097 2.212527 -0.751478
2.97061 8.42633 8.35937 -1.046984 1.416947 0.015787
9.22435 -0.26859 -0.03410 -7.389811 0.208923 0.386958
4.72218 13.36063 1.08879 3.316460 2.474569 -1.959843
7.25127 4.72870 11.85336 -3.299083 -2.475584 0.490348
2.78454 3.25307 12.39292 3.520178 0.186664 0.052595
14.08968 6.44354 2.77748 -0.401012 0.202471 0.208001
3.82771 4.65431 1.40041 -0.355552 0.252676 0.775807
0.23793 9.47555 12.76455 1.957446 1.234615 1.187885
0.98709 10.91760 10.97267 0.281303 -0.174220 1.306991
5.14548 10.91935 12.32845 -2.323838 0.585695 0.332426
4.43102 9.50881 14.24005 -2.017579 2.412238 -0.460007
3.76389 12.29567 7.63179 0.099973 -0.014607 0.015031
1.96664 12.90376 6.02944 0.296739 -0.034279 0.005529
13.90696 12.91149 9.18152 -0.991228 0.400237 0.297996
0.89176 12.48588 10.79083 -0.224206 0.621171 -0.207695
9.71191 13.67389 6.62296 1.167634 0.965044 -0.883195
12.59627 0.13271 2.73604 -0.249078 0.215555 -0.268234
5.73416 14.62724 3.94361 0.121290 0.125843 -0.139488
3.69722 0.91399 3.18842 -0.899089 -0.790027 0.264912
5.72856 3.11124 0.22168 0.404952 0.707666 0.912136
7.82398 2.07983 0.94071 0.952198 0.964618 0.343868
1.00314 4.04397 0.46760 0.199079 -0.578736 -0.138448
13.96338 2.86762 13.92430 0.462086 -0.219134 0.019956
1.60845 13.95055 14.07055 -0.272429 -0.493429 -0.226695
3.15794 0.36897 0.86694 -0.377180 -0.858579 0.147720
10.30070 0.73997 10.67631 -0.045163 0.395047 -0.008684
13.49775 11.53088 10.41706 -1.542969 0.874976 0.569812
7.34559 12.07501 7.31369 -1.669861 1.391729 2.008989
6.12493 10.53567 5.74854 -0.499045 0.555559 0.682434
9.76021 10.14589 3.78718 -0.159524 -0.501268 1.386422
11.05588 11.34539 5.41318 -1.195947 0.408361 0.138634
5.34670 8.34792 2.17725 2.909899 1.941770 -1.699422
5.76355 8.63859 14.53224 -2.939269 -0.245891 -1.223554
9.72024 9.76567 14.45287 0.141100 -0.313354 0.499083
9.61946 9.31590 1.90324 1.344576 0.148274 0.916481
9.83146 9.66698 9.10767 1.503330 1.145166 -1.024108
6.35527 6.20790 9.32814 -2.064901 -3.069131 0.179509
6.13322 5.92064 4.73457 -0.053070 -0.283541 -0.513458
6.03334 5.22589 2.37302 0.262111 -0.513499 0.214594
9.91340 6.99349 1.59392 -1.054747 -1.175520 0.358390
10.25361 6.95859 3.87135 -0.561196 -2.855649 0.357464
5.30849 6.52217 1.82400 -0.755637 -0.120082 0.332561
3.62880 8.09964 0.80269 0.349436 1.652124 1.105903
5.79598 8.76995 11.99185 -0.321831 -1.305547 1.333027
7.88665 7.01140 13.24341 -1.617702 -0.463983 1.932329
13.86456 7.20275 11.60122 0.431742 0.109072 -0.621499
2.02838 10.37091 8.95622 -0.714572 -0.988887 -0.116559
11.08449 6.89933 7.36757 1.340439 0.255663 -1.340651
9.70987 6.80102 5.52592 2.295911 1.484138 0.233918
11.37517 10.33309 3.73060 1.515258 -1.187033 0.040076
12.98490 10.39615 5.42897 0.077611 -1.057937 0.647722
10.46584 10.98409 2.56016 -1.974372 1.941889 -0.327933
9.82843 13.08202 1.44307 -3.274542 -1.233640 0.002690
5.52758 12.01683 2.46921 -0.465005 0.884880 -0.893731
6.28980 10.12701 3.60399 0.516471 2.225867 -1.120102
3.70340 0.92655 13.99472 -0.254156 -0.240231 -0.595515
8.39322 2.47555 13.41252 -1.387272 -0.892639 -0.085913
2.23374 4.77336 11.00991 -1.005512 -0.519130 0.259141
1.36794 6.60023 9.59861 0.368598 -0.663320 -0.501433
5.25163 8.31242 9.33543 -0.292715 -1.076366 0.039994
5.87650 6.46656 10.75194 3.051513 -0.240123 0.821665
1.62773 9.75956 6.32332 0.399126 -0.281046 0.263638
1.97974 9.10603 3.96710 -0.123810 0.136245 -0.000531
4.51360 5.88780 5.22935 0.285347 -0.763074 -0.309668
4.27891 6.58495 7.54488 -0.015415 -0.216904 -0.405596
1.39693 2.58775 5.38097 -0.313132 -1.471368 2.110160
3.40634 7.14556 3.39136 -0.070855 0.009783 -0.217235
-----------------------------------------------------------------------------------
total drift: -0.043484 -0.057593 -0.048546
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1623.7833753919 eV
energy without entropy= -1623.6896065795 energy(sigma->0) = -1623.75211912
d Force = 0.9069318E+01[-0.431E+02, 0.613E+02] d Energy = 0.7419655E+01 0.165E+01
d Force = 0.2204299E+04[ 0.185E+04, 0.256E+04] d Ewald = 0.2189388E+04 0.149E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -7.419655 1 .order -9.069318 -61.271978 43.133342
(g-gl).g = 0.875E+02 g.g = 0.799E+02 gl.gl = 0.160E+03
g(Force) = 0.799E+02 g(Stress)= 0.000E+00 ortho =-0.113E+01
gamma = 0.54815
trial = 0.77283
opt step = 0.43552 (harmonic = 0.45355) maximal distance =0.15476595
next E = -1633.333335 (d E = -16.96961)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.3911414E+01 (-0.2328630E+03)
number of electron 830.0000057 magnetization
augmentation part 34.9988163 magnetization
free energy = -0.162769478214E+04 energy without entropy= -0.162768268625E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.6304392E+01 (-0.8066508E+01)
number of electron 830.0000059 magnetization
augmentation part 35.2312258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
0.7311
free energy = -0.163399917454E+04 energy without entropy= -0.163395106242E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.4006605E+00 (-0.4191437E+00)
number of electron 830.0000059 magnetization
augmentation part 35.0737776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
0.7227 0.7227
free energy = -0.163359851399E+04 energy without entropy= -0.163364976236E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) : 0.2684808E+00 (-0.1221818E+00)
number of electron 830.0000059 magnetization
augmentation part 35.0469491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9057
1.1666 1.1666 0.3840
free energy = -0.163333003323E+04 energy without entropy= -0.163323679254E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.5482149E-01 (-0.1217699E+00)
number of electron 830.0000058 magnetization
augmentation part 35.0271761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9564
1.4307 1.4307 0.6041 0.3600
free energy = -0.163327521174E+04 energy without entropy= -0.163321924235E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.5720919E-01 (-0.2939829E-01)
number of electron 830.0000060 magnetization
augmentation part 35.0156083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9793
2.1304 1.0812 0.8431 0.4986 0.3431
free energy = -0.163321800255E+04 energy without entropy= -0.163316608574E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) : 0.1110717E-01 (-0.1054349E-01)
number of electron 830.0000059 magnetization
augmentation part 35.0125375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
2.2289 0.9514 0.9514 0.8206 0.4531 0.3499
free energy = -0.163320689537E+04 energy without entropy= -0.163310840164E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.3878663E-03 (-0.3189055E-02)
number of electron 830.0000059 magnetization
augmentation part 35.0019678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
2.2487 1.1726 1.1726 0.8690 0.3494 0.5163 0.4646
free energy = -0.163320650751E+04 energy without entropy= -0.163313279804E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1209
total energy-change (2. order) : 0.1054926E-02 (-0.8408731E-03)
number of electron 830.0000059 magnetization
augmentation part 35.0077787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0297
2.3740 1.5541 1.2444 0.8938 0.8938 0.3488 0.4935 0.4352
free energy = -0.163320545258E+04 energy without entropy= -0.163312028316E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.8733346E-05 (-0.2584043E-03)
number of electron 830.0000059 magnetization
augmentation part 35.0089499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
2.4952 1.5980 1.3195 0.9649 0.8533 0.8533 0.3485 0.4799 0.4392
free energy = -0.163320546132E+04 energy without entropy= -0.163312202863E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.4760863E-04 (-0.7803380E-04)
number of electron 830.0000059 magnetization
augmentation part 35.0084452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
2.5379 1.5040 1.5040 0.9392 0.9392 0.9518 0.6988 0.3485 0.4736 0.4391
free energy = -0.163320550892E+04 energy without entropy= -0.163312227105E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.4471924E-04 (-0.1656178E-04)
number of electron 830.0000059 magnetization
augmentation part 35.0080151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0497
2.5820 1.5847 1.5847 1.0933 1.0933 0.8394 0.8394 0.6676 0.3485 0.4733
0.4404
free energy = -0.163320555364E+04 energy without entropy= -0.163312238578E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4677648E-04 (-0.3651950E-05)
number of electron 830.0000059 magnetization
augmentation part 35.0083220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.6113 1.9470 1.6330 1.1623 1.0122 1.0122 0.8623 0.8623 0.3485 0.4398
0.4743 0.6392
free energy = -0.163320560042E+04 energy without entropy= -0.163312226940E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.3998631E-04 (-0.1231144E-05)
number of electron 830.0000059 magnetization
augmentation part 35.0084181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
2.7399 2.3633 1.4780 1.4780 1.0827 1.0827 0.8518 0.8518 0.8353 0.3485
0.4397 0.4745 0.6528
free energy = -0.163320564041E+04 energy without entropy= -0.163312235913E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.2931616E-04 (-0.1128885E-05)
number of electron 830.0000059 magnetization
augmentation part 35.0084027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.9019 2.4686 1.5842 1.5842 1.0715 1.0715 0.9038 0.9038 0.8037 0.8037
0.3485 0.4397 0.4748 0.6388
free energy = -0.163320566972E+04 energy without entropy= -0.163312231060E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.1355104E-04 (-0.5079267E-06)
number of electron 830.0000059 magnetization
augmentation part 35.0084146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
3.2313 2.5287 1.6915 1.6915 1.1933 1.1933 0.9390 0.9390 0.8408 0.8408
0.3485 0.4397 0.4749 0.6776 0.6065
free energy = -0.163320568327E+04 energy without entropy= -0.163312230957E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.8368756E-05 (-0.2537274E-06)
number of electron 830.0000059 magnetization
augmentation part 35.0084146 magnetization
free energy = -0.163320569164E+04 energy without entropy= -0.163312232724E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.5278 2 -55.4280 3 -55.3749 4 -57.4837 5 -55.2473
6 -55.3415 7 -55.4177 8 -55.1939 9 -57.0448 10 -56.9302
11 -55.9734 12 -55.0787 13 -55.3933 14 -56.7713 15 -55.6668
16 -55.4428 17 -56.5102 18 -55.1328 19 -55.0684 20 -56.2742
21 -54.7702 22 -54.6372 23 -58.0527 24 -56.0020 25 -55.8110
26 -57.8800 27 -55.6946 28 -55.7915 29 -55.8654 30 -55.7993
31 -57.6478 32 -57.7302 33 -56.1605 34 -54.6807 35 -54.6876
36 -56.3388 37 -54.6668 38 -54.9142 39 -56.3203 40 -54.7011
41 -54.6688 42 -55.8803 43 -54.5602 44 -54.4682 45 -57.6054
46 -55.7984 47 -55.7280 48 -57.8066 49 -55.6619 50 -55.7033
51 -55.9196 52 -55.7008 53 -57.9709 54 -58.0111 55 -56.7333
56 -55.4145 57 -55.3974 58 -57.2527 59 -56.7367 60 -55.5133
61 -56.8818 62 -55.2081 63 -55.1925 64 -56.2818 65 -54.8214
66 -55.0225 67 -57.6499 68 -55.8153 69 -55.5369 70 -57.5445
71 -55.2261 72 -54.9168 73 -55.0999 74 -54.9057 75 -57.3270
76 -57.6976 77 -56.1852 78 -54.6700 79 -54.7530 80 -56.2506
81 -54.8903 82 -56.0391 83 -56.4666 84 -55.0556 85 -55.3166
86 -57.4763 87 -57.0824 88 -57.2460 89 -57.9504 90 -55.6542
91 -55.0613 92 -57.4963 93 -54.9506 94 -54.9888 95 -54.9618
96 -55.2939 97 -57.1695 98 -57.0803 99 -55.8892 100 -54.3190
101 -54.7497 102 -56.4967 103 -54.8161 104 -54.7935 105 -56.6486
106 -55.6721 107 -55.1926 108 -56.5513 109 -54.8324 110 -55.4069
111 -57.6175 112 -56.0368 113 -55.7658 114 -57.8574 115 -55.4401
116 -55.6819 117 -55.8747 118 -55.8351 119 -57.7874 120 -57.7219
121 -56.2718 122 -54.8842 123 -54.9849 124 -56.4235 125 -55.1699
126 -54.6370 127 -56.0223 128 -54.3025 129 -54.4215 130 -54.2635
131 -54.2791 132 -54.2027 133 -70.9385 134 -69.3883 135 -71.8534
136 -71.5484 137 -71.3222 138 -71.3754 139 -70.9096 140 -71.3279
141 -71.2187 142 -70.9883 143 -71.8350 144 -71.4473 145 -78.1277
146 -76.1789 147 -75.9788 148 -75.8619 149 -75.5813 150 -77.9321
151 -76.3848 152 -76.6748 153 -76.0888 154 -76.2311 155 -77.4061
156 -75.9907 157 -76.4382 158 -76.2740 159 -76.6942 160 -78.3235
161 -79.9510 162 -76.2585 163 -75.8184 164 -76.9080 165 -77.0841
166 -76.4131 167 -76.4655 168 -75.7771 169 -75.6075 170 -77.9724
171 -75.9943 172 -76.2081 173 -76.1858 174 -76.2744 175 -38.0276
176 -38.1648 177 -37.7097 178 -38.5887 179 -38.3097 180 -38.6102
181 -38.2601 182 -37.9329 183 -38.3460 184 -38.1038 185 -38.7429
186 -38.4179 187 -37.6525 188 -37.9715 189 -38.4035 190 -38.2352
191 -37.8805 192 -37.4588 193 -37.5463 194 -37.9730 195 -38.4222
196 -38.3276 197 -38.6796 198 -38.7920 199 -40.5962 200 -38.8374
201 -38.2525 202 -39.4984 203 -38.2337 204 -38.6595 205 -38.5947
206 -38.8788 207 -37.9222 208 -38.4111 209 -38.3950 210 -38.9153
211 -39.0505 212 -38.6185 213 -39.2870 214 -38.9897 215 -37.8263
216 -38.0936 217 -37.3361 218 -38.4059 219 -38.8162 220 -37.7846
221 -39.3465 222 -37.8207 223 -38.3236 224 -38.4827 225 -38.4814
226 -38.1645 227 -37.8346 228 -38.1789 229 -38.3804 230 -39.2938
231 -37.4773 232 -37.6033 233 -37.7093 234 -37.7443 235 -41.0546
236 -37.7805
E-fermi : -0.0111 XC(G=0): -6.6832 alpha+bet : -5.7380
Fermi energy: -0.0110537440
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5319 2.00000
2 -24.2987 2.00000
3 -23.9600 2.00000
4 -23.9244 2.00000
5 -23.6795 2.00000
6 -23.5824 2.00000
7 -23.3893 2.00000
8 -23.0109 2.00000
9 -22.9790 2.00000
10 -22.9301 2.00000
11 -22.7534 2.00000
12 -22.6157 2.00000
13 -22.6069 2.00000
14 -22.5278 2.00000
15 -22.4412 2.00000
16 -22.4196 2.00000
17 -22.3321 2.00000
18 -22.2955 2.00000
19 -22.2779 2.00000
20 -22.0911 2.00000
21 -22.0287 2.00000
22 -22.0205 2.00000
23 -21.8078 2.00000
24 -21.7801 2.00000
25 -21.7650 2.00000
26 -21.5844 2.00000
27 -21.5064 2.00000
28 -21.2792 2.00000
29 -21.2708 2.00000
30 -21.2414 2.00000
31 -20.5704 2.00000
32 -20.2293 2.00000
33 -20.2063 2.00000
34 -20.1749 2.00000
35 -20.0081 2.00000
36 -19.9172 2.00000
37 -19.9023 2.00000
38 -19.8862 2.00000
39 -19.8643 2.00000
40 -19.8197 2.00000
41 -19.8182 2.00000
42 -19.1156 2.00000
43 -18.6752 2.00000
44 -18.6501 2.00000
45 -18.5640 2.00000
46 -18.4368 2.00000
47 -18.2542 2.00000
48 -18.2184 2.00000
49 -18.0588 2.00000
50 -18.0187 2.00000
51 -17.9179 2.00000
52 -17.8150 2.00000
53 -17.6980 2.00000
54 -17.6312 2.00000
55 -17.4612 2.00000
56 -17.3541 2.00000
57 -17.2405 2.00000
58 -17.1745 2.00000
59 -17.0557 2.00000
60 -16.9672 2.00000
61 -16.9148 2.00000
62 -16.7402 2.00000
63 -16.6457 2.00000
64 -16.5624 2.00000
65 -16.5534 2.00000
66 -16.2535 2.00000
67 -16.0121 2.00000
68 -15.8485 2.00000
69 -15.8114 2.00000
70 -15.7524 2.00000
71 -15.6793 2.00000
72 -15.5842 2.00000
73 -15.5382 2.00000
74 -15.3851 2.00000
75 -15.3010 2.00000
76 -15.2627 2.00000
77 -15.1982 2.00000
78 -15.1534 2.00000
79 -15.0671 2.00000
80 -15.0444 2.00000
81 -15.0171 2.00000
82 -14.9696 2.00000
83 -14.9231 2.00000
84 -14.8184 2.00000
85 -14.6678 2.00000
86 -14.6212 2.00000
87 -14.5558 2.00000
88 -14.5437 2.00000
89 -14.4466 2.00000
90 -14.3838 2.00000
91 -14.3017 2.00000
92 -14.2603 2.00000
93 -14.2142 2.00000
94 -14.1484 2.00000
95 -14.0357 2.00000
96 -13.9797 2.00000
97 -13.7758 2.00000
98 -13.7519 2.00000
99 -13.6585 2.00000
100 -13.4257 2.00000
101 -13.3797 2.00000
102 -13.2268 2.00000
103 -13.1723 2.00000
104 -13.1323 2.00000
105 -13.0409 2.00000
106 -13.0076 2.00000
107 -12.9687 2.00000
108 -12.9344 2.00000
109 -12.7508 2.00000
110 -12.7434 2.00000
111 -12.5791 2.00000
112 -12.5483 2.00000
113 -12.4490 2.00000
114 -12.4051 2.00000
115 -12.3382 2.00000
116 -12.1915 2.00000
117 -12.1664 2.00000
118 -12.0808 2.00000
119 -12.0736 2.00000
120 -12.0127 2.00000
121 -11.9623 2.00000
122 -11.8824 2.00000
123 -11.7787 2.00000
124 -11.7369 2.00000
125 -11.6153 2.00000
126 -11.5699 2.00000
127 -11.5064 2.00000
128 -11.4809 2.00000
129 -11.3329 2.00000
130 -11.2875 2.00000
131 -11.2760 2.00000
132 -11.2132 2.00000
133 -11.1980 2.00000
134 -11.1191 2.00000
135 -11.0618 2.00000
136 -10.9735 2.00000
137 -10.9095 2.00000
138 -10.8891 2.00000
139 -10.8353 2.00000
140 -10.8243 2.00000
141 -10.8041 2.00000
142 -10.6826 2.00000
143 -10.6701 2.00000
144 -10.6525 2.00000
145 -10.5611 2.00000
146 -10.5136 2.00000
147 -10.4732 2.00000
148 -10.4528 2.00000
149 -10.3951 2.00000
150 -10.3082 2.00000
151 -10.2447 2.00000
152 -10.1086 2.00000
153 -10.0692 2.00000
154 -10.0158 2.00000
155 -9.9676 2.00000
156 -9.8920 2.00000
157 -9.8110 2.00000
158 -9.7752 2.00000
159 -9.7046 2.00000
160 -9.6444 2.00000
161 -9.5694 2.00000
162 -9.5619 2.00000
163 -9.5132 2.00000
164 -9.4344 2.00000
165 -9.4210 2.00000
166 -9.4051 2.00000
167 -9.3873 2.00000
168 -9.3549 2.00000
169 -9.2744 2.00000
170 -9.1523 2.00000
171 -9.0941 2.00000
172 -9.0573 2.00000
173 -9.0171 2.00000
174 -8.9258 2.00000
175 -8.8783 2.00000
176 -8.8246 2.00000
177 -8.7629 2.00000
178 -8.7283 2.00000
179 -8.6713 2.00000
180 -8.6181 2.00000
181 -8.5651 2.00000
182 -8.5239 2.00000
183 -8.5036 2.00000
184 -8.4651 2.00000
185 -8.4349 2.00000
186 -8.3874 2.00000
187 -8.3400 2.00000
188 -8.2753 2.00000
189 -8.2452 2.00000
190 -8.1953 2.00000
191 -8.1575 2.00000
192 -8.1226 2.00000
193 -8.0579 2.00000
194 -8.0430 2.00000
195 -7.9959 2.00000
196 -7.9648 2.00000
197 -7.9579 2.00000
198 -7.9329 2.00000
199 -7.8879 2.00000
200 -7.8749 2.00000
201 -7.8563 2.00000
202 -7.8093 2.00000
203 -7.7722 2.00000
204 -7.7666 2.00000
205 -7.6968 2.00000
206 -7.6616 2.00000
207 -7.6327 2.00000
208 -7.6233 2.00000
209 -7.5975 2.00000
210 -7.5825 2.00000
211 -7.5572 2.00000
212 -7.5339 2.00000
213 -7.5311 2.00000
214 -7.4558 2.00000
215 -7.4219 2.00000
216 -7.3957 2.00000
217 -7.3570 2.00000
218 -7.3342 2.00000
219 -7.2957 2.00000
220 -7.2786 2.00000
221 -7.2510 2.00000
222 -7.1979 2.00000
223 -7.1712 2.00000
224 -7.1636 2.00000
225 -7.1090 2.00000
226 -7.0884 2.00000
227 -7.0560 2.00000
228 -7.0307 2.00000
229 -7.0166 2.00000
230 -6.9883 2.00000
231 -6.9648 2.00000
232 -6.9455 2.00000
233 -6.9160 2.00000
234 -6.8887 2.00000
235 -6.8724 2.00000
236 -6.8336 2.00000
237 -6.8108 2.00000
238 -6.7776 2.00000
239 -6.7458 2.00000
240 -6.7180 2.00000
241 -6.6820 2.00000
242 -6.6560 2.00000
243 -6.6443 2.00000
244 -6.6263 2.00000
245 -6.6151 2.00000
246 -6.5873 2.00000
247 -6.5664 2.00000
248 -6.5546 2.00000
249 -6.5254 2.00000
250 -6.5157 2.00000
251 -6.4791 2.00000
252 -6.4650 2.00000
253 -6.4445 2.00000
254 -6.4161 2.00000
255 -6.4062 2.00000
256 -6.4010 2.00000
257 -6.3826 2.00000
258 -6.3507 2.00000
259 -6.3232 2.00000
260 -6.3066 2.00000
261 -6.2942 2.00000
262 -6.2592 2.00000
263 -6.2392 2.00000
264 -6.2168 2.00000
265 -6.1806 2.00000
266 -6.1569 2.00000
267 -6.1090 2.00000
268 -6.0940 2.00000
269 -6.0638 2.00000
270 -6.0564 2.00000
271 -6.0400 2.00000
272 -6.0269 2.00000
273 -6.0149 2.00000
274 -6.0051 2.00000
275 -5.9729 2.00000
276 -5.9585 2.00000
277 -5.9505 2.00000
278 -5.9104 2.00000
279 -5.8890 2.00000
280 -5.8799 2.00000
281 -5.8494 2.00000
282 -5.8071 2.00000
283 -5.8001 2.00000
284 -5.7701 2.00000
285 -5.7368 2.00000
286 -5.7064 2.00000
287 -5.6995 2.00000
288 -5.6249 2.00000
289 -5.6164 2.00000
290 -5.5869 2.00000
291 -5.5646 2.00000
292 -5.5266 2.00000
293 -5.5060 2.00000
294 -5.4700 2.00000
295 -5.4444 2.00000
296 -5.3975 2.00000
297 -5.3762 2.00000
298 -5.3675 2.00000
299 -5.3332 2.00000
300 -5.3195 2.00000
301 -5.3031 2.00000
302 -5.2307 2.00000
303 -5.1985 2.00000
304 -5.1464 2.00000
305 -5.1185 2.00000
306 -5.0698 2.00000
307 -5.0540 2.00000
308 -5.0207 2.00000
309 -4.9957 2.00000
310 -4.9553 2.00000
311 -4.9493 2.00000
312 -4.9166 2.00000
313 -4.8744 2.00000
314 -4.8277 2.00000
315 -4.8129 2.00000
316 -4.7858 2.00000
317 -4.7580 2.00000
318 -4.7253 2.00000
319 -4.7048 2.00000
320 -4.6756 2.00000
321 -4.6727 2.00000
322 -4.6274 2.00000
323 -4.5509 2.00000
324 -4.5272 2.00000
325 -4.4738 2.00000
326 -4.4214 2.00000
327 -4.3951 2.00000
328 -4.3545 2.00000
329 -4.3383 2.00000
330 -4.2862 2.00000
331 -4.2432 2.00000
332 -4.1665 2.00000
333 -4.1217 2.00000
334 -4.0764 2.00000
335 -4.0511 2.00000
336 -4.0214 2.00000
337 -3.9609 2.00000
338 -3.9417 2.00000
339 -3.8697 2.00000
340 -3.7859 2.00000
341 -3.7298 2.00000
342 -3.6640 2.00000
343 -3.5901 2.00000
344 -3.4984 2.00000
345 -3.4455 2.00000
346 -3.4420 2.00000
347 -3.3927 2.00000
348 -3.3809 2.00000
349 -3.3011 2.00000
350 -3.2886 2.00000
351 -3.2327 2.00000
352 -3.1588 2.00000
353 -3.1035 2.00000
354 -3.0746 2.00000
355 -3.0439 2.00000
356 -2.9723 2.00000
357 -2.9244 2.00000
358 -2.9012 2.00000
359 -2.8767 2.00000
360 -2.8136 2.00000
361 -2.7829 2.00000
362 -2.7648 2.00000
363 -2.7324 2.00000
364 -2.7252 2.00000
365 -2.7003 2.00000
366 -2.6890 2.00000
367 -2.6328 2.00000
368 -2.6191 2.00000
369 -2.5932 2.00000
370 -2.5435 2.00000
371 -2.5294 2.00000
372 -2.4939 2.00000
373 -2.4519 2.00000
374 -2.4233 2.00000
375 -2.4021 2.00000
376 -2.3812 2.00000
377 -2.3634 2.00000
378 -2.3432 2.00000
379 -2.2953 2.00000
380 -2.2815 2.00000
381 -2.2704 2.00000
382 -2.2310 2.00000
383 -2.1714 2.00000
384 -2.1451 2.00000
385 -2.1000 2.00000
386 -2.0581 2.00000
387 -2.0322 2.00000
388 -1.9969 2.00000
389 -1.9692 2.00000
390 -1.9611 2.00000
391 -1.9585 2.00000
392 -1.9137 2.00000
393 -1.8936 2.00000
394 -1.8732 2.00000
395 -1.8443 2.00000
396 -1.8202 2.00000
397 -1.7961 2.00000
398 -1.7766 2.00000
399 -1.6797 2.00000
400 -1.5956 2.00000
401 -1.5446 2.00000
402 -1.4817 2.00000
403 -1.4409 2.00000
404 -1.4159 2.00000
405 -1.3269 2.00000
406 -1.2620 2.00000
407 -1.2116 2.00000
408 -1.1261 2.00000
409 -1.0290 2.00000
410 -0.8330 2.00000
411 -0.6358 2.00009
412 -0.3363 2.04371
413 -0.2751 2.06845
414 -0.1088 1.72788
415 -0.0459 1.29007
416 0.0380 0.59833
417 0.0748 0.34220
418 0.2183 -0.06884
419 0.5181 -0.00118
420 0.5380 -0.00072
421 0.7933 -0.00000
422 0.8492 -0.00000
423 0.9408 -0.00000
424 0.9789 -0.00000
425 1.0761 -0.00000
426 1.1600 -0.00000
427 1.2084 -0.00000
428 1.2804 -0.00000
429 1.3105 -0.00000
430 1.4603 -0.00000
431 1.4838 -0.00000
432 1.5402 -0.00000
433 1.6849 -0.00000
434 1.7693 -0.00000
435 1.8219 -0.00000
436 1.8883 -0.00000
437 2.0294 -0.00000
438 2.0919 -0.00000
439 2.1221 -0.00000
440 2.2831 -0.00000
441 2.4321 -0.00000
442 2.5184 -0.00000
443 2.5323 -0.00000
444 2.5933 -0.00000
445 2.6843 -0.00000
446 2.7431 -0.00000
447 2.8157 -0.00000
448 2.8715 -0.00000
449 2.9215 -0.00000
450 2.9840 -0.00000
451 3.0251 -0.00000
452 3.1229 -0.00000
453 3.1525 -0.00000
454 3.2443 -0.00000
455 3.3555 -0.00000
456 3.3765 -0.00000
457 3.4054 -0.00000
458 3.4205 -0.00000
459 3.4552 -0.00000
460 3.5910 -0.00000
461 3.6943 -0.00000
462 3.7428 -0.00000
463 3.8072 -0.00000
464 3.8506 -0.00000
465 3.9268 -0.00000
466 3.9507 -0.00000
467 4.0281 -0.00000
468 4.0816 -0.00000
469 4.1288 -0.00000
470 4.1610 -0.00000
471 4.2005 -0.00000
472 4.2806 -0.00000
473 4.3041 -0.00000
474 4.3382 -0.00000
475 4.3438 -0.00000
476 4.3691 -0.00000
477 4.4007 -0.00000
478 4.4196 -0.00000
479 4.4855 -0.00000
480 4.5263 -0.00000
481 4.5342 -0.00000
482 4.5513 -0.00000
483 4.5655 -0.00000
484 4.5895 -0.00000
485 4.6463 -0.00000
486 4.6770 -0.00000
487 4.6833 -0.00000
488 4.6964 -0.00000
489 4.7631 -0.00000
490 4.7878 -0.00000
491 4.8665 -0.00000
492 4.9113 -0.00000
493 4.9522 -0.00000
494 4.9781 -0.00000
495 4.9927 -0.00000
496 5.0180 -0.00000
497 5.0814 -0.00000
498 5.1674 -0.00000
499 5.1799 -0.00000
500 5.2563 -0.00000
501 5.2833 -0.00000
502 5.2886 -0.00000
503 5.3237 0.00000
504 5.3691 0.00000
505 5.4287 0.00000
506 5.4472 0.00000
507 5.4811 0.00000
508 5.5213 0.00000
509 5.5852 0.00000
510 5.6042 0.00000
511 5.6429 0.00000
512 5.6603 0.00000
513 5.7215 0.00000
514 5.7667 0.00000
515 5.7838 0.00000
516 5.8284 0.00000
517 5.8770 0.00000
518 5.8980 0.00000
519 5.9435 0.00000
520 5.9853 0.00000
521 6.0273 0.00000
522 6.0370 0.00000
523 6.0515 0.00000
524 6.1047 0.00000
525 6.1299 0.00000
526 6.1630 0.00000
527 6.2109 0.00000
528 6.2251 0.00000
529 6.2432 0.00000
530 6.2703 0.00000
531 6.3014 0.00000
532 6.3578 0.00000
533 6.3860 0.00000
534 6.4155 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
10.169 13.522 -0.003 0.004 -0.000 0.011 -0.013 -0.000
13.522 17.980 -0.004 0.005 -0.000 0.014 -0.017 -0.000
-0.003 -0.004 -4.311 -0.001 0.006 8.438 0.003 -0.010
0.004 0.005 -0.001 -4.308 0.001 0.003 8.433 -0.001
-0.000 -0.000 0.006 0.001 -4.325 -0.010 -0.001 8.460
0.011 0.014 8.438 0.003 -0.010 -18.652 -0.009 0.014
-0.013 -0.017 0.003 8.433 -0.001 -0.009 -18.642 0.002
-0.000 -0.000 -0.010 -0.001 8.460 0.014 0.002 -18.686
total augmentation occupancy for first ion, spin component: 1
9.391 -4.522 -0.312 0.413 0.466 -0.070 0.080 0.105
-4.522 2.336 0.227 -0.304 -0.287 0.045 -0.050 -0.066
-0.312 0.227 1.451 -0.269 -0.265 0.123 -0.036 -0.042
0.413 -0.304 -0.269 1.503 -0.053 -0.036 0.129 -0.014
0.466 -0.287 -0.265 -0.053 1.910 -0.042 -0.013 0.209
-0.070 0.045 0.123 -0.036 -0.042 0.012 -0.005 -0.007
0.080 -0.050 -0.036 0.129 -0.013 -0.005 0.012 -0.002
0.105 -0.066 -0.042 -0.014 0.209 -0.007 -0.002 0.027
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 996.68823 996.68823 996.68823
Ewald 9771.40443 -6228.13702 14190.68710 607.12567 -6588.90812 10219.98912
Hartree 19017.57928 8109.34571 24741.86260 366.42907 -4252.24060 8802.52101
E(xc) -3320.07422 -3345.35721 -3330.72767 0.99243 -11.40972 3.48130
Local -38853.88667-12487.99402-49288.90524 -907.56888 10629.81944-19022.30511
n-local -1519.48116 -1482.09177 -1475.13815 0.49060 16.20579 10.95370
augment 163.08938 166.10411 167.62170 -2.91430 -1.43741 4.07268
Kinetic 13777.18748 14340.86813 14061.08224 -77.05263 237.53603 -42.15186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 32.5067548 69.4261492 63.1708076 -12.4980397 29.5654228 -23.4391651
in kB 16.3924103 35.0100134 31.8555882 -6.3024745 14.9091641 -11.8198329
external PRESSURE = 27.7526706 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3177.18
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.105E+03 0.706E+02 -.132E+03 -.104E+03 -.669E+02 0.128E+03 0.887E+00 -.261E+01 0.417E+01 -.221E-03 -.285E-03 0.275E-03
0.773E+02 0.527E+02 -.106E+03 -.768E+02 -.529E+02 0.105E+03 -.750E+00 -.138E+00 0.186E+01 -.610E-03 -.362E-05 -.447E-04
0.212E+03 0.149E+02 -.848E+02 -.213E+03 -.136E+02 0.840E+02 0.839E+00 -.434E+00 -.299E-01 -.810E-03 -.208E-03 -.229E-03
0.114E+03 0.591E+02 -.751E+02 -.115E+03 -.558E+02 0.719E+02 -.559E+00 -.270E+01 0.342E+01 -.843E-03 -.131E-03 -.147E-04
0.275E+03 -.129E+02 -.806E+02 -.278E+03 0.137E+02 0.823E+02 0.181E+01 -.126E+01 -.412E+00 -.102E-02 -.584E-03 -.295E-03
0.252E+03 -.116E+02 -.832E+02 -.253E+03 0.133E+02 0.825E+02 0.143E+01 -.388E+00 -.380E+00 -.715E-03 -.680E-03 -.422E-04
0.137E+03 0.528E+02 -.892E+02 -.136E+03 -.538E+02 0.892E+02 0.822E+00 0.462E+00 -.509E+00 -.417E-03 -.307E-03 -.248E-04
0.376E+01 0.440E+02 -.101E+03 -.228E+00 -.446E+02 0.992E+02 -.356E+01 0.132E+01 0.336E+00 -.482E-03 0.397E-04 -.753E-04
0.198E+03 0.272E+02 -.150E+03 -.199E+03 -.264E+02 0.155E+03 0.431E+01 -.220E+01 -.321E+01 0.144E-03 -.489E-03 -.284E-03
0.189E+03 0.191E+01 -.135E+03 -.188E+03 -.548E+01 0.135E+03 -.412E+00 0.405E+01 -.344E+00 -.498E-03 -.987E-03 0.114E-03
0.153E+03 -.215E+03 -.187E+03 -.153E+03 0.218E+03 0.185E+03 0.110E+01 -.549E+00 0.312E+01 0.240E-03 -.287E-03 -.232E-03
0.281E+03 -.181E+03 -.156E+03 -.285E+03 0.182E+03 0.158E+03 0.268E+01 -.329E+00 -.167E+01 0.230E-03 -.419E-03 -.416E-03
0.162E+03 -.192E+03 -.801E+02 -.165E+03 0.193E+03 0.802E+02 0.268E+01 -.769E+00 0.141E+01 0.107E-03 -.281E-03 -.337E-03
-.318E+02 -.284E+03 -.913E+02 0.293E+02 0.281E+03 0.985E+02 0.183E+01 0.233E+01 -.613E+01 -.234E-03 -.570E-03 0.196E-03
-.131E+03 -.312E+03 -.873E+02 0.133E+03 0.312E+03 0.875E+02 -.246E+01 -.669E+00 0.776E+00 -.461E-04 -.457E-03 0.539E-04
0.131E+01 -.271E+03 -.195E+03 -.159E+01 0.273E+03 0.199E+03 0.646E+00 -.301E+01 -.379E+01 0.227E-03 -.166E-03 -.978E-04
-.115E+03 -.260E+03 0.885E+02 0.110E+03 0.262E+03 -.940E+02 0.503E+01 -.257E+01 0.514E+01 -.499E-03 0.109E-03 -.922E-03
-.194E+03 -.191E+03 0.138E+03 0.195E+03 0.190E+03 -.139E+03 -.176E+01 0.644E+00 0.140E+01 -.424E-04 0.966E-04 -.631E-03
-.162E+03 -.174E+03 0.160E+03 0.164E+03 0.174E+03 -.162E+03 -.752E+00 0.174E+00 0.197E+01 0.287E-03 0.234E-03 -.237E-03
-.109E+03 -.199E+03 0.584E+02 0.114E+03 0.197E+03 -.534E+02 -.446E+01 0.207E+01 -.471E+01 0.321E-03 0.208E-03 -.456E-04
-.132E+02 -.212E+03 -.281E+02 0.107E+02 0.212E+03 0.299E+02 0.280E+01 0.106E+00 -.233E+01 0.136E-03 0.118E-03 -.284E-03
-.359E+00 -.229E+03 -.452E+02 -.186E+01 0.230E+03 0.483E+02 0.948E+00 0.994E-01 -.332E+01 -.161E-03 0.707E-04 -.538E-03
-.507E+02 -.134E+03 0.108E+03 0.497E+02 0.136E+03 -.112E+03 0.484E+01 -.130E+01 0.220E+01 0.389E-03 0.520E-03 -.104E-04
-.121E+03 -.162E+03 0.137E+03 0.121E+03 0.163E+03 -.140E+03 0.427E+00 -.147E+00 0.654E+00 0.176E-03 0.510E-03 -.120E-03
-.240E+02 -.203E+03 0.913E+01 0.222E+02 0.203E+03 -.826E+01 0.267E+01 -.473E+00 0.761E+00 0.583E-04 0.486E-04 -.195E-03
-.496E+02 -.208E+03 0.892E+02 0.448E+02 0.209E+03 -.920E+02 0.271E+01 -.329E+00 0.478E+01 0.133E-03 -.214E-05 0.350E-03
0.215E+02 -.235E+03 -.887E+02 -.247E+02 0.234E+03 0.923E+02 0.234E+01 0.441E+00 -.293E+01 0.225E-03 -.428E-03 -.193E-03
-.313E+02 -.173E+03 -.873E+02 0.315E+02 0.172E+03 0.890E+02 0.379E+00 0.458E+00 -.483E+00 0.375E-03 -.380E-03 -.555E-04
-.177E+03 -.149E+03 0.450E+02 0.180E+03 0.148E+03 -.453E+02 -.150E+01 0.464E+00 0.305E+00 0.525E-03 0.286E-03 -.177E-04
-.170E+03 -.146E+03 0.146E+03 0.172E+03 0.147E+03 -.149E+03 -.162E+01 -.116E+01 0.216E+01 0.300E-03 0.715E-03 0.178E-03
-.152E+03 -.135E+03 -.294E+02 0.156E+03 0.136E+03 0.278E+02 -.346E+01 0.272E+01 -.286E+01 0.554E-03 0.576E-03 -.420E-03
-.133E+02 -.160E+03 -.135E+03 0.153E+02 0.159E+03 0.138E+03 -.375E+01 0.554E+00 -.164E+01 -.261E-04 -.594E-03 -.954E-04
-.281E+02 -.115E+03 -.145E+03 0.216E+02 0.119E+03 0.144E+03 0.510E+01 -.229E+01 0.152E+01 -.916E-04 -.238E-04 -.342E-03
0.880E+02 0.226E+02 -.262E+03 -.889E+02 -.243E+02 0.264E+03 0.123E+01 0.155E+01 -.233E+01 -.565E-03 -.373E-03 0.149E-03
0.125E+03 0.114E+03 -.222E+03 -.127E+03 -.116E+03 0.223E+03 0.223E+01 0.101E+01 -.795E+00 -.555E-03 -.242E-03 0.393E-03
-.129E+02 0.359E+02 -.121E+03 0.218E+02 -.397E+02 0.124E+03 -.725E+01 0.347E+01 -.301E+01 -.277E-03 -.185E-04 0.653E-04
-.876E+02 -.104E+03 -.478E+02 0.876E+02 0.106E+03 0.471E+02 -.555E+00 -.301E+01 0.216E+01 0.173E-03 0.190E-03 -.322E-03
-.165E+03 -.136E+03 -.609E+02 0.167E+03 0.138E+03 0.600E+02 -.112E+01 -.136E+01 0.192E+01 0.399E-03 0.296E-03 -.485E-03
0.208E+03 0.731E+02 -.212E+02 -.215E+03 -.761E+02 0.167E+02 0.725E+01 0.281E+01 0.461E+01 -.614E-03 0.173E-03 0.151E-03
0.236E+03 -.340E+02 -.542E+01 -.237E+03 0.365E+02 0.483E+01 0.966E+00 -.314E+01 0.252E+00 -.106E-02 0.345E-03 0.224E-03
0.220E+03 -.667E+02 0.229E+02 -.222E+03 0.689E+02 -.233E+02 0.151E+01 -.196E+01 0.334E+00 -.108E-02 0.864E-03 0.404E-03
0.951E+02 -.109E+02 -.332E+01 -.904E+02 0.142E+02 0.737E+01 -.440E+01 -.304E+01 -.362E+01 -.401E-03 0.826E-03 0.252E-03
0.681E+02 0.139E+03 -.119E+02 -.678E+02 -.142E+03 0.114E+02 -.115E+01 0.222E+01 0.313E+00 -.191E-03 0.632E-03 0.215E-03
0.110E+03 0.189E+03 -.710E+02 -.110E+03 -.193E+03 0.724E+02 -.815E+00 0.166E+01 -.173E+01 -.322E-03 0.308E-03 0.213E-03
0.593E+02 -.584E+02 -.368E+02 -.597E+02 0.546E+02 0.343E+02 0.272E+01 0.105E+01 0.289E+01 -.531E-04 0.604E-03 -.391E-03
0.213E+02 -.497E+02 -.647E+02 -.218E+02 0.479E+02 0.633E+02 -.835E+00 0.187E+00 0.371E+00 0.224E-04 0.410E-03 -.439E-03
0.852E+02 -.173E+03 -.126E+02 -.869E+02 0.173E+03 0.113E+02 0.109E+01 -.379E-01 0.100E+01 0.232E-03 0.507E-03 -.802E-04
0.490E+02 -.800E+02 0.305E+02 -.512E+02 0.786E+02 -.330E+02 0.202E+01 0.338E+01 0.346E+01 -.125E-03 0.113E-02 0.213E-03
0.120E+03 -.249E+03 -.361E+02 -.122E+03 0.251E+03 0.358E+02 0.162E+01 -.272E+01 -.112E+00 0.534E-03 0.993E-04 0.616E-04
0.127E+03 -.216E+03 -.146E+03 -.127E+03 0.218E+03 0.148E+03 -.512E+00 -.526E+00 -.454E+00 0.325E-03 -.371E-03 -.141E-03
0.358E+02 -.170E+02 -.201E+03 -.348E+02 0.155E+02 0.202E+03 -.292E+00 0.184E+00 -.414E+00 0.292E-04 -.276E-03 -.269E-03
0.280E+01 0.288E+02 -.158E+03 -.132E+01 -.311E+02 0.159E+03 -.175E+01 0.220E+01 -.236E+00 -.122E-03 0.696E-04 -.528E-03
0.456E+02 -.613E+02 -.168E+03 -.435E+02 0.622E+02 0.173E+03 -.127E+01 -.196E+01 -.383E+01 -.171E-04 -.303E-03 0.163E-03
0.832E+02 -.186E+03 -.148E+03 -.801E+02 0.187E+03 0.152E+03 -.384E+01 -.113E+01 -.359E+01 0.256E-03 -.694E-03 0.726E-05
0.883E+02 -.142E+03 -.832E+02 -.903E+02 0.138E+03 0.785E+02 0.242E+01 0.336E+01 0.395E+01 -.129E-03 -.398E-03 0.111E-03
0.225E+03 -.192E+03 -.152E+03 -.227E+03 0.192E+03 0.154E+03 0.123E+01 -.131E+01 -.108E+01 -.239E-03 -.340E-03 0.831E-04
0.282E+03 -.147E+03 -.121E+03 -.283E+03 0.148E+03 0.122E+03 0.277E+01 -.146E+01 -.891E+00 -.239E-03 0.104E-04 0.265E-03
0.139E+03 -.590E+02 -.733E+02 -.139E+03 0.589E+02 0.797E+02 -.331E-03 -.102E+01 -.504E+01 -.164E-03 0.196E-03 0.423E-03
-.793E+02 -.130E+03 0.210E+02 0.837E+02 0.128E+03 -.181E+02 -.420E+01 0.183E+01 -.491E+01 -.833E-04 0.224E-04 0.456E-03
-.112E+03 -.168E+03 0.712E+02 0.114E+03 0.171E+03 -.719E+02 -.389E+01 -.417E+01 0.643E+00 -.146E-03 -.212E-03 0.216E-03
0.152E+02 0.678E+01 0.114E+02 -.152E+02 -.889E+01 -.168E+02 0.119E+01 0.103E+01 0.398E+01 -.929E-04 -.162E-03 -.158E-04
0.166E+03 -.752E+02 -.610E+02 -.169E+03 0.751E+02 0.622E+02 0.334E+01 0.495E+00 -.653E+00 -.105E-03 -.146E-03 -.727E-04
-.443E+01 -.172E+03 -.843E+01 0.281E+01 0.173E+03 0.774E+01 0.144E+01 0.487E+00 0.500E+00 0.280E-05 -.317E-03 -.138E-03
-.163E+03 -.142E+03 0.511E+02 0.165E+03 0.143E+03 -.456E+02 -.116E+01 -.273E-01 -.473E+01 0.756E-04 -.589E-03 -.134E-03
-.287E+03 -.860E+02 0.128E+03 0.289E+03 0.865E+02 -.129E+03 -.263E+01 -.114E+01 0.321E+00 0.930E-05 -.766E-03 -.261E-03
-.208E+03 -.576E+01 0.129E+03 0.210E+03 0.597E+01 -.128E+03 -.288E+01 -.597E+00 -.119E+01 -.560E-05 -.520E-03 -.646E-04
-.241E+03 0.601E+02 0.749E+02 0.251E+03 -.630E+02 -.805E+02 -.819E+01 0.415E+01 0.478E+01 0.560E-03 -.850E-04 0.106E-03
-.134E+03 0.790E+02 0.763E+02 0.132E+03 -.802E+02 -.796E+02 0.132E+01 -.457E+00 0.544E+01 0.508E-03 0.139E-03 -.806E-04
-.137E+03 -.429E+02 -.277E+02 0.138E+03 0.447E+02 0.269E+02 -.904E+00 -.900E+00 0.165E+01 0.539E-03 -.190E-04 -.170E-03
-.119E+03 -.421E+02 0.328E+02 0.118E+03 0.397E+02 -.361E+02 -.764E+00 0.184E+01 0.550E+01 0.333E-03 -.588E-03 -.409E-03
-.119E+03 -.427E+02 -.799E+02 0.122E+03 0.448E+02 0.783E+02 -.267E+01 -.211E+01 0.112E+00 0.196E-03 0.178E-03 0.338E-03
-.659E+02 0.660E+02 -.113E+03 0.689E+02 -.643E+02 0.113E+03 -.668E+00 -.335E+00 -.401E+01 -.433E-05 0.430E-03 0.371E-03
-.175E+02 0.179E+03 -.305E+02 0.157E+02 -.180E+03 0.323E+02 -.540E+00 -.750E+00 0.102E+01 -.437E-04 0.699E-03 0.409E-03
-.782E+02 0.237E+03 0.258E+02 0.767E+02 -.241E+03 -.254E+02 0.281E+01 0.535E+01 0.217E+01 0.278E-03 0.677E-03 0.863E-04
-.519E+01 0.208E+03 -.761E+02 0.363E+01 -.209E+03 0.798E+02 -.118E+00 -.667E+00 -.521E+01 -.283E-03 0.859E-03 0.368E-03
0.515E+02 0.193E+03 -.950E+02 -.565E+02 -.199E+03 0.103E+03 0.173E+01 0.339E+01 -.325E+01 0.846E-04 0.631E-03 0.342E-03
-.725E+02 0.288E+03 -.690E+02 0.715E+02 -.291E+03 0.642E+02 0.140E+01 0.272E+01 0.444E+01 0.151E-03 0.316E-03 -.434E-03
0.736E+02 0.262E+03 -.108E+03 -.770E+02 -.263E+03 0.109E+03 0.313E+01 0.382E+00 -.876E+00 0.300E-05 0.421E-03 -.436E-03
0.238E+02 0.245E+03 -.909E+02 -.262E+02 -.247E+03 0.915E+02 0.145E+01 0.489E+00 0.435E-01 0.422E-03 0.162E-03 -.567E-03
-.181E+03 0.223E+03 -.496E+02 0.183E+03 -.223E+03 0.574E+02 -.398E+00 -.149E+01 -.745E+01 0.949E-03 -.333E-03 -.625E-03
-.334E+03 0.215E+03 0.103E+03 0.337E+03 -.214E+03 -.105E+03 -.159E+01 -.765E+00 0.394E+01 0.964E-03 -.815E-03 -.992E-03
-.212E+03 0.330E+03 0.448E+01 0.214E+03 -.335E+03 -.396E+01 -.103E+01 0.647E+01 -.603E+00 0.663E-03 -.352E-03 -.633E-03
-.804E+02 0.170E+03 -.165E+02 0.735E+02 -.168E+03 0.122E+02 0.668E+01 -.163E+01 -.639E+00 0.649E-03 -.176E-03 -.164E-03
0.545E+02 0.113E+03 -.169E+03 -.573E+02 -.115E+03 0.170E+03 0.243E+01 0.185E+01 -.192E+01 -.988E-04 0.395E-04 -.117E-03
0.462E+02 -.101E+03 -.182E+03 -.478E+02 0.105E+03 0.185E+03 -.195E+01 -.523E+01 -.536E+01 -.233E-04 -.131E-03 -.197E-03
0.100E+02 -.871E+02 -.820E+02 -.740E+01 0.881E+02 0.872E+02 -.267E+00 -.160E+01 -.525E+01 -.110E-04 -.449E-03 -.318E-04
-.560E+02 -.169E+03 0.197E+02 0.535E+02 0.180E+03 -.168E+02 0.231E+00 -.119E+02 -.258E+01 0.382E-05 -.110E-03 0.561E-04
-.258E+03 0.810E+02 -.723E+02 0.267E+03 -.799E+02 0.863E+02 -.842E+01 -.202E+01 -.801E+01 0.598E-03 -.164E-03 0.995E-05
0.466E+02 -.636E+02 0.719E+02 -.523E+02 0.654E+02 -.739E+02 0.338E+01 -.166E+01 0.198E+01 -.216E-04 -.184E-03 -.215E-03
0.122E+03 -.627E+02 0.572E+02 -.122E+03 0.631E+02 -.580E+02 0.216E+00 -.192E+00 0.293E+00 -.443E-04 -.311E-03 -.703E-04
0.276E+03 0.100E+03 -.871E+01 -.278E+03 -.101E+03 0.814E+01 0.134E+01 0.876E+00 -.511E-01 -.264E-04 -.346E-03 -.592E-04
0.211E+03 0.662E+02 0.206E+02 -.213E+03 -.625E+02 -.249E+02 0.185E+01 -.321E+01 0.225E+01 -.208E-03 -.341E-03 -.143E-03
0.290E+03 0.188E+03 -.989E+02 -.292E+03 -.190E+03 0.100E+03 0.171E+01 0.143E+01 -.172E+01 -.248E-03 -.423E-03 -.210E-04
0.135E+03 0.162E+03 -.874E+02 -.134E+03 -.162E+03 0.894E+02 0.129E+00 0.987E+00 -.828E+00 -.151E-03 -.268E-03 0.244E-04
0.519E+02 0.171E+02 0.226E+02 -.516E+02 -.168E+02 -.217E+02 -.204E+00 -.800E+00 -.231E+00 -.248E-04 -.154E-03 -.141E-03
0.432E+02 -.988E+02 0.113E+03 -.414E+02 0.102E+03 -.115E+03 -.119E+01 -.197E+01 0.221E+01 -.956E-04 -.202E-03 -.216E-03
-.419E+02 0.645E+02 0.365E+02 0.450E+02 -.633E+02 -.340E+02 -.230E+01 -.233E-01 -.437E+01 0.238E-03 0.547E-04 -.599E-04
0.143E+02 0.195E+03 -.806E+02 -.136E+02 -.196E+03 0.848E+02 -.322E+01 -.126E+01 -.398E+01 -.570E-04 -.151E-03 0.317E-03
-.101E+03 0.161E+03 0.797E+02 0.957E+02 -.162E+03 -.849E+02 0.462E+01 -.297E+00 0.262E+01 0.506E-04 -.123E-03 0.131E-03
-.150E+03 0.361E+03 -.446E+02 0.152E+03 -.364E+03 0.476E+02 -.645E+00 0.315E+01 -.135E+01 0.204E-03 0.366E-04 0.164E-04
-.175E+03 0.336E+03 0.142E+02 0.175E+03 -.339E+03 -.148E+02 0.316E+00 0.169E+01 -.102E+01 0.198E-03 0.110E-04 -.267E-03
-.221E+03 0.842E+02 0.375E+02 0.226E+03 -.843E+02 -.317E+02 -.218E+01 -.401E+01 -.713E+01 0.123E-03 -.179E-03 0.226E-03
-.310E+03 0.143E+02 0.247E+03 0.313E+03 -.170E+02 -.249E+03 -.268E+01 0.326E+01 0.431E+01 0.820E-05 -.345E-03 0.158E-03
-.227E+03 0.367E+01 0.151E+03 0.228E+03 -.152E+01 -.151E+03 -.120E+00 -.183E+01 -.686E+00 0.780E-04 -.121E-03 0.107E-03
-.444E+02 -.109E+03 0.500E+02 0.451E+02 0.112E+03 -.545E+02 0.126E+01 0.143E+00 0.656E+01 -.145E-03 -.141E-03 0.343E-03
-.270E+03 -.943E+02 0.125E+03 0.271E+03 0.944E+02 -.126E+03 -.312E+01 -.129E+01 0.171E+01 -.234E-03 -.256E-03 0.436E-03
-.197E+03 -.860E+02 0.149E+03 0.202E+03 0.889E+02 -.152E+03 0.102E+00 -.373E+00 0.925E+00 -.230E-03 0.708E-04 0.247E-03
-.476E+01 -.166E+01 0.562E+02 0.455E+01 -.367E+01 -.515E+02 -.299E+01 0.435E+01 -.388E+01 -.361E-03 0.116E-03 0.869E-04
0.216E+03 -.880E+02 -.907E+01 -.219E+03 0.897E+02 0.765E+01 0.365E+01 -.349E+00 -.114E+00 -.428E-03 -.864E-05 0.283E-03
0.225E+03 -.103E+03 -.296E+02 -.231E+03 0.102E+03 0.321E+02 0.518E+01 0.148E+01 -.151E+01 -.304E-03 -.155E-03 0.379E-03
-.101E+03 -.119E+02 0.195E+03 0.105E+03 0.152E+02 -.199E+03 0.251E+01 -.341E+01 0.227E+01 0.841E-04 0.543E-03 0.131E-03
-.147E+03 0.164E+01 0.231E+03 0.147E+03 0.448E+00 -.233E+03 -.354E-01 -.131E+01 0.257E-01 0.129E-03 0.630E-03 0.192E-03
0.618E+02 0.102E+03 0.191E+03 -.643E+02 -.101E+03 -.193E+03 0.768E+00 0.488E+00 0.438E+00 0.505E-05 0.366E-03 0.165E-03
0.731E+02 0.398E+02 0.952E+02 -.769E+02 -.381E+02 -.972E+02 0.113E+01 -.420E+01 0.239E+01 -.909E-04 0.111E-03 0.206E-03
0.934E+02 0.149E+03 0.179E+03 -.972E+02 -.151E+03 -.179E+03 0.377E+01 0.776E+00 -.682E+00 -.140E-04 0.280E-03 0.282E-03
0.261E+02 0.155E+03 0.177E+03 -.264E+02 -.157E+03 -.177E+03 0.709E+00 0.930E+00 -.483E+00 0.131E-04 0.356E-03 0.342E-03
-.175E+03 0.119E+03 0.161E+03 0.176E+03 -.121E+03 -.161E+03 -.824E+00 -.345E+00 -.299E+00 0.387E-03 0.449E-03 0.485E-03
-.254E+03 0.171E+02 0.188E+03 0.257E+03 -.162E+02 -.189E+03 -.299E+01 -.131E+01 0.682E+00 0.585E-03 0.731E-03 0.432E-03
-.133E+03 0.233E+03 0.141E+03 0.136E+03 -.235E+03 -.140E+03 -.768E+00 0.363E+01 -.266E+01 0.285E-03 0.238E-03 0.608E-03
0.222E+02 0.192E+03 0.156E+03 -.219E+02 -.195E+03 -.154E+03 -.250E+01 0.309E+01 -.250E+01 -.166E-04 0.338E-03 0.353E-03
0.373E+02 0.275E+03 0.195E+03 -.405E+02 -.271E+03 -.199E+03 0.281E+01 -.349E+01 0.274E+01 -.215E-03 0.328E-03 0.313E-03
0.201E+03 0.333E+03 0.174E+03 -.204E+03 -.335E+03 -.174E+03 0.251E+01 0.143E+01 -.839E+00 -.208E-03 0.257E-03 0.155E-03
0.221E+03 0.304E+03 0.196E+03 -.224E+03 -.306E+03 -.197E+03 0.240E+01 0.540E+00 0.513E+00 -.226E-03 0.923E-04 0.269E-04
0.437E+02 0.178E+03 0.168E+03 -.415E+02 -.185E+03 -.164E+03 -.205E+01 0.559E+01 -.456E+01 -.124E-03 0.187E-03 -.939E-04
-.123E+03 0.444E+02 0.209E+03 0.125E+03 -.432E+02 -.212E+03 -.228E+01 -.243E+01 0.160E+01 -.300E-04 0.218E-03 -.608E-05
-.724E+02 0.189E+03 0.181E+03 0.746E+02 -.189E+03 -.180E+03 -.237E+01 -.125E+01 -.101E+01 -.142E-03 0.283E-03 0.171E-03
0.509E+02 0.184E+02 0.155E+03 -.508E+02 -.204E+02 -.164E+03 0.893E-02 0.181E+01 0.857E+01 -.393E-04 0.145E-03 -.138E-03
0.814E+02 -.108E+03 0.116E+03 -.840E+02 0.110E+03 -.117E+03 0.251E+01 -.269E+01 0.313E+00 0.102E-03 0.109E-03 -.246E-04
0.120E+03 -.109E+03 0.117E+03 -.121E+03 0.109E+03 -.118E+03 0.577E+00 -.380E+00 0.942E+00 0.748E-04 0.740E-04 0.259E-03
0.743E+02 0.117E+02 0.640E+02 -.744E+02 -.118E+02 -.648E+02 -.113E+00 0.321E+00 0.947E+00 -.150E-03 0.135E-03 0.263E-03
0.308E+02 0.166E+03 0.112E+02 -.301E+02 -.168E+03 -.124E+02 -.781E+00 0.100E+01 0.113E+00 -.396E-03 0.267E-03 0.569E-04
0.101E+02 0.179E+03 0.187E+02 -.800E+01 -.181E+03 -.179E+02 -.158E+01 0.151E+01 -.112E+01 -.265E-03 0.244E-03 -.108E-03
0.131E+03 0.207E+03 -.288E+03 -.133E+03 -.209E+03 0.290E+03 0.161E+01 0.291E+01 -.276E+01 -.565E-03 -.400E-03 0.527E-03
0.161E+03 -.202E+03 -.268E+03 -.145E+03 0.199E+03 0.281E+03 -.164E+02 0.242E+01 -.153E+02 0.646E-04 -.492E-03 -.155E-03
-.192E+03 -.206E+03 0.670E+02 0.198E+03 0.205E+03 -.672E+02 -.691E+01 0.135E+01 -.700E+00 0.835E-03 0.230E-03 0.356E-03
-.519E+02 -.189E+03 -.955E+02 0.527E+02 0.188E+03 0.920E+02 0.564E+00 0.171E+01 0.395E+01 0.525E-04 -.221E-04 -.405E-03
0.438E+02 -.121E+03 -.583E+02 -.452E+02 0.126E+03 0.609E+02 0.166E+00 -.342E+01 -.272E+01 -.254E-03 0.107E-02 -.166E-04
0.151E+03 -.128E+03 -.120E+03 -.154E+03 0.129E+03 0.122E+03 0.243E+01 0.459E+00 -.383E+00 0.625E-04 -.545E-03 0.236E-03
-.208E+03 -.181E+03 0.324E+02 0.205E+03 0.188E+03 -.392E+02 0.431E+01 -.783E+01 0.325E+01 0.607E-03 -.590E-03 -.482E-03
0.356E+01 0.229E+03 -.512E+02 -.427E+01 -.222E+03 0.462E+02 0.240E+01 -.579E+01 0.302E+01 -.444E-04 0.804E-03 0.150E-03
0.666E+02 0.722E+02 0.134E+02 -.648E+02 -.854E+02 -.163E+02 -.245E+01 0.128E+02 0.616E+01 -.750E-04 -.397E-03 -.699E-05
-.535E+02 0.244E+03 0.604E+02 0.566E+02 -.248E+03 -.598E+02 -.202E+01 0.398E+01 0.781E+00 0.120E-03 -.146E-03 0.348E-03
-.109E+02 0.610E+02 0.113E+03 0.888E+01 -.601E+02 -.112E+03 0.144E+01 0.123E+01 -.271E+01 -.206E-03 -.355E-04 0.367E-03
-.536E+01 0.271E+03 0.243E+03 0.413E+01 -.270E+03 -.243E+03 0.582E+00 -.118E+01 -.592E+00 -.165E-03 0.501E-03 0.515E-03
-.299E+03 -.436E+03 0.978E+02 0.341E+03 0.445E+03 -.106E+03 -.414E+02 -.813E+01 0.792E+01 -.267E-03 -.592E-03 -.408E-03
-.144E+03 0.184E+03 -.398E+03 0.195E+03 -.206E+03 0.408E+03 -.500E+02 0.221E+02 -.926E+01 -.579E-03 -.743E-03 0.569E-03
0.339E+03 0.759E+02 -.234E+03 -.386E+03 -.655E+02 0.261E+03 0.470E+02 -.106E+02 -.276E+02 -.740E-03 -.255E-03 -.561E-03
0.786E+02 0.366E+03 0.303E+02 -.570E+02 -.393E+03 -.596E+02 -.239E+02 0.252E+02 0.283E+02 0.388E-03 -.113E-03 -.348E-03
0.479E+03 -.183E+03 -.999E+02 -.527E+03 0.211E+03 0.963E+02 0.468E+02 -.278E+02 0.376E+01 -.895E-03 -.196E-02 0.221E-03
0.133E+03 0.144E+02 -.830E+02 -.134E+03 0.228E+02 0.858E+02 0.103E+01 -.351E+02 -.312E+01 -.844E-03 0.686E-04 0.155E-03
-.271E+03 -.118E+03 0.247E+03 0.313E+03 0.122E+03 -.276E+03 -.444E+02 -.364E+01 0.299E+02 0.842E-03 0.820E-03 0.392E-03
-.489E+02 -.389E+03 -.153E+03 0.338E+02 0.388E+03 0.201E+03 0.159E+02 0.165E+01 -.486E+02 -.506E-04 -.456E-03 0.819E-03
-.352E+03 -.326E+03 0.173E+03 0.368E+03 0.350E+03 -.210E+03 -.179E+02 -.257E+02 0.405E+02 0.114E-02 0.209E-02 -.103E-02
0.311E+03 -.163E+03 -.368E+03 -.348E+03 0.149E+03 0.399E+03 0.385E+02 0.153E+02 -.327E+02 -.752E-03 -.124E-02 -.272E-03
0.322E+03 0.779E+02 -.935E+02 -.339E+03 -.101E+03 0.990E+02 0.194E+02 0.266E+02 -.637E+01 -.334E-03 0.337E-03 0.221E-03
-.633E+02 0.142E+02 -.194E+03 0.983E+02 -.458E+02 0.204E+03 -.367E+02 0.333E+02 -.996E+01 0.129E-03 0.660E-03 -.683E-03
0.175E+03 -.353E+03 -.112E+02 -.197E+03 0.399E+03 0.264E+02 0.233E+02 -.475E+02 -.157E+02 -.651E-03 0.300E-02 0.122E-02
-.106E+03 0.120E+03 -.824E+02 0.136E+03 -.161E+03 0.646E+02 -.304E+02 0.420E+02 0.183E+02 -.151E-03 -.303E-03 0.387E-03
0.368E+03 -.450E+03 -.114E+03 -.413E+03 0.482E+03 0.105E+03 0.452E+02 -.323E+02 0.941E+01 0.658E-03 -.168E-02 -.445E-04
-.454E+03 0.345E+03 0.139E+03 0.489E+03 -.361E+03 -.173E+03 -.361E+02 0.148E+02 0.324E+02 0.212E-02 -.938E-03 -.654E-03
-.168E+03 0.298E+03 0.157E+03 0.149E+03 -.338E+03 -.188E+03 0.183E+02 0.405E+02 0.278E+02 0.170E-03 -.155E-03 0.906E-04
-.331E+03 -.251E+03 -.119E+03 0.370E+03 0.287E+03 0.139E+03 -.381E+02 -.358E+02 -.203E+02 0.194E-04 -.120E-02 -.107E-02
0.123E+03 0.545E+03 -.515E+02 -.157E+03 -.582E+03 0.455E+02 0.351E+02 0.381E+02 0.688E+01 -.876E-03 0.148E-02 0.168E-04
-.131E+03 -.714E+02 -.181E+03 0.170E+03 0.119E+03 0.179E+03 -.357E+02 -.435E+02 -.274E+00 0.494E-04 0.408E-03 0.364E-03
-.307E+03 0.150E+03 0.266E+03 0.292E+03 -.143E+03 -.299E+03 0.146E+02 -.698E+01 0.350E+02 0.400E-03 -.572E-03 0.217E-03
-.325E+03 -.384E+03 0.221E+03 0.365E+03 0.414E+03 -.237E+03 -.391E+02 -.296E+02 0.174E+02 0.879E-04 -.360E-03 -.449E-03
0.558E+03 0.384E+03 -.660E+02 -.584E+03 -.423E+03 0.947E+02 0.265E+02 0.390E+02 -.278E+02 -.613E-03 -.240E-03 0.195E-04
-.163E+03 -.135E+03 0.339E+03 0.177E+03 0.169E+03 -.372E+03 -.150E+02 -.351E+02 0.340E+02 0.454E-03 -.190E-04 0.543E-04
0.155E+03 0.495E+03 -.207E+03 -.192E+03 -.527E+03 0.220E+03 0.381E+02 0.327E+02 -.140E+02 -.479E-04 -.953E-04 0.104E-02
0.338E+02 -.886E+02 0.244E+03 -.439E+02 0.127E+03 -.233E+03 0.950E+01 -.378E+02 -.110E+02 -.758E-04 0.122E-03 -.369E-03
-.400E+03 -.193E+02 0.296E+03 0.443E+03 0.190E+02 -.302E+03 -.483E+02 0.244E-01 0.591E+01 0.123E-03 0.143E-02 0.482E-03
0.386E+03 0.188E+03 -.733E+02 -.425E+03 -.213E+03 0.902E+02 0.419E+02 0.256E+02 -.181E+02 -.195E-03 -.378E-04 0.671E-03
-.540E+03 0.265E+03 0.258E+03 0.581E+03 -.242E+03 -.271E+03 -.434E+02 -.247E+02 0.125E+02 0.153E-02 0.333E-03 0.122E-02
0.400E+03 0.253E+03 0.269E+03 -.452E+03 -.257E+03 -.271E+03 0.540E+02 0.451E+01 0.210E+01 -.275E-03 0.458E-03 0.494E-03
0.810E+02 -.108E+02 -.177E+02 -.863E+02 0.130E+02 0.194E+02 0.523E+01 -.217E+01 -.154E+01 -.258E-03 -.219E-03 -.113E-03
-.351E+02 0.202E+02 -.107E+02 0.397E+02 -.220E+02 0.897E+01 -.487E+01 0.227E+01 0.232E+01 -.727E-04 0.331E-04 -.337E-04
0.110E+03 -.100E+02 -.300E+02 -.114E+03 0.900E+01 0.302E+02 0.490E+01 0.204E+01 0.534E+00 0.106E-04 -.178E-03 -.983E-04
0.652E+02 -.379E+02 0.429E+01 -.691E+02 0.390E+02 -.707E+01 0.403E+01 -.139E+01 0.399E+01 0.366E-04 -.604E-04 -.789E-04
-.739E+02 -.764E+02 0.447E+01 0.781E+02 0.773E+02 -.504E+01 -.534E+01 -.395E+00 0.786E+00 -.438E-04 -.130E-03 0.131E-04
-.201E+02 -.621E+02 -.575E+02 0.226E+02 0.622E+02 0.605E+02 -.352E+01 0.211E+01 -.280E+01 0.195E-04 -.439E-04 0.460E-05
-.685E+02 -.374E+02 0.383E+02 0.740E+02 0.366E+02 -.405E+02 -.538E+01 0.863E+00 0.209E+01 -.430E-04 -.159E-04 -.166E-03
-.440E+02 -.313E+02 0.676E+02 0.455E+02 0.319E+02 -.732E+02 -.118E+01 -.581E+00 0.573E+01 0.952E-04 0.581E-04 -.138E-04
0.147E+02 -.505E+02 -.242E+02 -.212E+02 0.514E+02 0.263E+02 0.608E+01 -.518E+00 -.209E+01 0.625E-05 0.204E-04 -.595E-04
0.121E+02 -.442E+02 -.374E+02 -.137E+02 0.446E+02 0.426E+02 0.140E+01 0.360E+00 -.574E+01 -.253E-04 0.161E-04 -.124E-03
0.383E+02 -.662E+02 -.342E+02 -.413E+02 0.658E+02 0.379E+02 0.366E+01 0.132E+01 -.440E+01 0.729E-04 -.167E-03 -.536E-04
-.529E+02 -.318E+02 0.573E+02 0.561E+02 0.334E+02 -.620E+02 -.339E+01 -.146E+01 0.458E+01 0.453E-04 0.298E-03 0.440E-04
0.457E+02 0.242E+02 -.836E+02 -.459E+02 -.283E+02 0.882E+02 0.189E+00 0.405E+01 -.452E+01 -.176E-03 -.126E-03 0.477E-04
0.650E+02 0.499E+02 -.707E+02 -.703E+02 -.518E+02 0.737E+02 0.501E+01 0.127E+01 -.318E+01 -.119E-03 -.374E-04 0.136E-03
-.198E+02 -.263E+02 0.244E+02 0.198E+02 0.297E+02 -.290E+02 0.396E+00 -.259E+01 0.531E+01 0.787E-04 0.628E-04 -.635E-04
-.821E+02 -.418E+02 0.228E+02 0.872E+02 0.433E+02 -.255E+02 -.478E+01 -.369E+00 0.357E+01 0.192E-03 0.186E-03 -.114E-03
0.730E+02 -.248E+02 0.121E+01 -.738E+02 0.302E+02 -.326E+00 0.805E+00 -.567E+01 -.100E+01 -.332E-03 0.313E-04 0.331E-04
0.719E+02 -.442E+02 0.119E+02 -.763E+02 0.470E+02 -.134E+02 0.480E+01 -.288E+01 0.149E+01 -.349E-03 0.283E-03 0.140E-03
-.283E+01 0.536E+02 -.861E+01 0.373E+01 -.597E+02 0.706E+01 -.105E+01 0.583E+01 0.147E+01 0.471E-05 0.132E-03 0.366E-04
0.967E+01 0.621E+02 -.279E+02 -.568E+01 -.654E+02 0.301E+02 -.466E+01 0.286E+01 -.206E+01 -.677E-04 0.509E-04 0.717E-04
0.465E+02 -.800E+02 -.592E-03 -.505E+02 0.849E+02 0.372E+00 0.401E+01 -.448E+01 -.368E+00 0.184E-03 0.991E-04 0.122E-03
-.103E+02 0.313E+02 -.324E+02 0.128E+02 -.347E+02 0.322E+02 -.355E+01 0.396E+01 0.737E+00 -.566E-04 -.292E-06 -.133E-03
0.780E+02 -.673E+02 -.592E+02 -.827E+02 0.719E+02 0.647E+02 0.363E+01 -.378E+01 -.411E+01 -.390E-04 -.155E-03 -.534E-04
0.102E+03 -.303E+02 -.223E+02 -.109E+03 0.298E+02 0.226E+02 0.611E+01 0.930E+00 0.315E+00 -.874E-04 0.230E-04 0.573E-04
-.694E+02 -.249E+02 0.544E+02 0.708E+02 0.243E+02 -.564E+02 -.249E+01 0.107E+01 0.405E+01 -.167E-04 -.754E-05 0.113E-03
-.746E+02 -.302E+02 0.319E+02 0.801E+02 0.305E+02 -.325E+02 -.582E+01 0.167E+00 0.760E+00 -.477E-04 -.321E-04 0.749E-04
0.726E+02 -.130E+02 -.499E+02 -.752E+02 0.129E+02 0.510E+02 0.411E+01 0.158E+01 -.217E+01 -.432E-04 0.342E-05 0.112E-04
0.263E+02 -.482E+02 -.509E+01 -.330E+02 0.472E+02 0.186E+01 0.550E+01 0.163E+01 0.307E+01 0.292E-04 -.443E-04 0.583E-05
-.101E+03 -.294E+02 0.336E+02 0.108E+03 0.320E+02 -.365E+02 -.515E+01 -.235E+01 0.278E+01 0.123E-04 -.243E-03 -.940E-04
-.109E+03 -.959E+01 0.436E+02 0.116E+03 0.105E+02 -.409E+02 -.601E+01 -.119E+01 -.274E+01 0.123E-04 -.156E-03 -.322E-04
-.369E+02 -.268E+02 -.366E+02 0.423E+02 0.315E+02 0.356E+02 -.470E+01 -.418E+01 0.424E+00 -.317E-04 -.490E-04 0.564E-04
0.232E+01 0.988E+02 0.350E+02 -.767E+01 -.105E+03 -.351E+02 0.516E+01 0.463E+01 -.310E+00 0.353E-04 0.189E-03 0.464E-04
0.483E+02 0.620E+02 -.343E+02 -.532E+02 -.632E+02 0.383E+02 0.458E+01 0.943E+00 -.409E+01 -.973E-04 0.131E-03 -.587E-04
0.329E+02 0.653E+02 -.240E+02 -.375E+02 -.688E+02 0.223E+02 0.484E+01 0.297E+01 0.188E+01 0.292E-04 0.289E-04 -.909E-04
-.110E+03 0.272E+02 0.579E+02 0.113E+03 -.256E+02 -.610E+02 -.426E+01 -.228E+01 0.309E+01 0.249E-03 -.362E-03 -.227E-03
-.106E+03 0.883E+02 0.170E+02 0.111E+03 -.905E+02 -.159E+02 -.462E+01 -.131E+01 -.728E+00 0.192E-03 -.159E-03 -.152E-03
0.255E+02 0.221E+02 -.798E+02 -.264E+02 -.230E+02 0.872E+02 0.104E+00 0.695E+00 -.631E+01 -.155E-04 0.164E-04 0.289E-04
0.372E+02 -.558E+02 -.859E+02 -.411E+02 0.602E+02 0.901E+02 0.468E+01 -.238E+01 -.282E+01 0.640E-04 -.457E-04 0.210E-04
-.292E+02 -.801E+02 0.415E+02 0.295E+02 0.836E+02 -.447E+02 -.724E+00 -.395E+01 0.412E+01 0.193E-04 -.532E-04 -.149E-04
-.131E+03 0.418E+02 0.817E+01 0.135E+03 -.424E+02 -.768E+01 -.515E+01 -.765E-01 0.124E+01 0.266E-03 -.164E-03 0.346E-04
0.860E+02 0.663E+02 -.442E+02 -.891E+02 -.694E+02 0.472E+02 0.333E+01 0.305E+01 -.346E+01 -.182E-03 -.195E-03 0.877E-04
-.268E+02 -.562E+02 0.514E+02 0.292E+02 0.596E+02 -.538E+02 -.312E+01 -.417E+01 0.236E+01 -.222E-04 -.407E-04 -.968E-04
-.582E+01 0.111E+03 -.433E+02 0.542E+01 -.114E+03 0.471E+02 0.150E+01 0.302E+01 -.441E+01 0.734E-04 0.757E-04 0.700E-04
-.298E+02 0.123E+03 -.195E+02 0.286E+02 -.126E+03 0.202E+02 0.353E+01 0.390E+01 0.167E-01 0.138E-03 0.108E-03 -.101E-03
-.703E+02 -.467E+02 0.709E+02 0.713E+02 0.499E+02 -.732E+02 0.715E+00 -.423E+01 0.258E+01 -.176E-04 -.750E-04 0.113E-03
-.634E+02 -.393E+02 0.557E+02 0.676E+02 0.436E+02 -.554E+02 -.375E+01 -.460E+01 0.304E+00 0.450E-04 -.253E-04 0.626E-04
-.105E+03 -.114E+02 0.490E+02 0.109E+03 0.110E+02 -.494E+02 -.480E+01 0.183E+01 0.877E-01 -.587E-04 -.783E-04 0.115E-03
-.895E+02 -.200E+02 0.439E+02 0.917E+02 0.224E+02 -.459E+02 -.399E+01 -.277E+01 0.162E+01 -.552E-04 0.107E-03 0.617E-04
0.984E+02 -.106E+02 -.264E+02 -.106E+03 0.123E+02 0.262E+02 0.653E+01 -.755E+00 -.589E+00 -.109E-03 0.703E-05 0.109E-03
0.104E+03 -.176E+02 -.273E+02 -.108E+03 0.158E+02 0.291E+02 0.330E+01 0.357E+01 -.262E+01 -.956E-04 0.200E-04 0.894E-04
0.508E+02 0.445E+02 0.369E+02 -.564E+02 -.463E+02 -.365E+02 0.574E+01 0.157E+01 -.112E+01 -.395E-04 0.618E-04 0.693E-04
-.960E+02 -.171E+02 0.353E+02 0.100E+03 0.185E+02 -.357E+02 -.509E+01 -.190E+01 0.210E+00 0.270E-03 0.301E-03 0.112E-03
0.844E+02 0.927E+02 0.347E+02 -.890E+02 -.976E+02 -.323E+02 0.382E+01 0.461E+01 -.220E+01 -.872E-04 0.713E-04 0.195E-04
0.892E+02 0.785E+02 0.469E+02 -.947E+02 -.786E+02 -.483E+02 0.579E+01 -.430E+00 0.959E+00 -.619E-04 -.847E-05 -.176E-04
-.494E+02 -.496E+02 0.578E+02 0.525E+02 0.530E+02 -.596E+02 -.342E+01 -.434E+01 0.179E+01 0.148E-04 0.382E-04 -.408E-04
-.627E+02 0.503E+02 0.440E+02 0.708E+02 -.510E+02 -.421E+02 -.717E+01 0.407E+00 -.175E+01 -.106E-04 0.698E-04 0.445E-04
0.122E+02 -.464E+02 0.380E+02 -.157E+02 0.507E+02 -.367E+02 0.369E+01 -.442E+01 -.114E+01 0.392E-04 0.189E-04 -.114E-04
0.423E+02 -.518E+02 0.447E+02 -.450E+02 0.548E+02 -.488E+02 0.261E+01 -.295E+01 0.420E+01 0.336E-04 0.527E-05 0.847E-04
-.580E+01 0.781E+02 -.387E+01 0.926E+01 -.833E+02 0.265E+01 -.343E+01 0.481E+01 0.111E+01 -.143E-03 0.640E-04 0.316E-06
-.118E+02 0.775E+02 -.806E+01 0.147E+02 -.806E+02 0.119E+02 -.288E+01 0.291E+01 -.423E+01 -.856E-04 0.848E-04 -.428E-04
0.131E+02 0.656E+02 -.943E+02 -.132E+02 -.712E+02 0.101E+03 -.105E+00 0.526E+01 -.589E+01 -.636E-04 -.682E-04 0.826E-04
0.139E+02 0.293E+01 0.199E+02 -.133E+02 -.458E+01 -.256E+02 -.619E+00 0.166E+01 0.548E+01 -.408E-04 0.138E-04 0.476E-04
-----------------------------------------------------------------------------------------------
0.168E+02 0.425E+02 -.329E+02 0.119E-11 0.180E-11 -.291E-12 -.168E+02 -.426E+02 0.328E+02 -.184E-02 0.149E-02 0.293E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.44321 3.35532 3.81572 1.273221 1.046931 0.045235
2.15476 4.45162 2.82479 -0.278874 -0.260742 1.122074
0.91146 4.94766 3.20047 -0.213221 0.851077 -0.912512
0.42403 4.19043 4.38923 -1.370656 0.516673 0.163068
0.35464 6.03993 2.48878 -1.045028 -0.385584 1.247219
1.05501 6.59596 1.44342 0.336337 1.297930 -1.059946
2.26713 6.04960 1.06688 1.320644 -0.539882 -0.553002
2.89428 5.01661 1.80061 -0.031151 0.750743 -1.097359
2.94836 6.65202 -0.13692 3.642170 -1.405728 2.078309
0.79256 7.89951 0.63648 1.021507 0.478854 0.208916
2.18982 9.34867 13.78501 0.745867 1.982419 1.315023
1.30209 9.87704 12.86822 -1.040011 0.186900 -0.184967
1.74709 10.65641 11.68603 -0.151758 0.066285 1.464157
3.02300 11.27857 11.54241 -0.675554 -0.532645 1.117462
4.01405 10.79388 12.47097 -0.336187 -0.012712 0.933240
3.60420 9.92643 13.55949 0.368109 -1.013378 0.331021
2.47020 12.33911 9.40251 0.367951 0.026688 -0.386736
2.76092 12.45830 8.02030 -0.631533 0.392236 -0.245375
1.71892 12.80492 7.08564 1.006550 0.001561 -0.101899
0.37813 13.00271 7.45099 1.377853 0.087662 0.269613
0.17077 12.82211 8.82718 0.290972 0.521848 -0.512670
1.16739 12.54388 9.75807 -1.268722 0.865107 -0.211199
13.98913 13.78283 5.16373 3.832554 0.089600 -2.083224
12.58201 14.06211 4.76228 -0.275818 0.887626 -2.703832
11.76042 13.78695 5.79951 0.867175 -0.614558 1.628432
12.72566 13.39427 6.83736 -2.126585 0.377743 1.980329
10.37383 13.90447 5.79403 -0.862817 -0.020935 0.640548
9.76487 14.31923 4.62203 0.535115 -0.299540 1.252502
10.55637 -0.01501 3.55981 1.071672 -0.085397 0.014867
11.97598 14.56191 3.58759 0.501541 0.047397 -0.555880
9.65963 0.58603 2.62017 0.793332 3.513705 -4.506747
8.33754 14.50617 4.33575 -1.808807 -0.748150 1.633528
7.04859 1.00001 2.58577 -1.455086 1.371128 0.078420
5.78461 0.66262 3.13711 0.337162 -0.211083 0.371284
4.58224 1.19909 2.67762 0.771169 -0.596300 0.864375
4.54765 2.17538 1.71192 1.628650 -0.325026 -0.590701
5.77868 2.61192 1.15185 -0.565218 -0.847487 1.454556
6.96081 1.95163 1.53389 0.653330 0.869451 1.029237
2.26553 2.23193 0.70611 -0.436100 -0.209901 0.155579
1.15158 2.98175 0.27183 -0.389183 -0.681858 -0.331143
0.16038 2.30503 14.21043 -0.294704 0.275068 -0.089107
0.29066 0.95358 13.78966 0.251361 0.306817 0.432507
1.41682 0.28167 14.32109 -0.797533 -0.954524 -0.225296
2.30555 0.89281 0.48012 -0.627403 -1.395637 -0.294291
14.18763 13.76809 12.30633 2.333262 -2.682650 0.392262
13.07463 13.50937 11.36950 -1.333860 -1.546967 -1.025160
12.19449 14.59044 11.39278 -0.602517 -0.169558 -0.323406
12.74184 0.84927 12.37651 -0.141456 1.967842 0.976683
11.01043 14.62498 10.61366 -0.260998 -1.069742 -0.377842
10.71806 13.49508 9.75218 -0.277688 1.759038 1.717726
11.57929 12.43055 9.72933 0.703637 -1.314004 0.876422
12.76322 12.36828 10.54762 -0.273544 -0.119141 0.334155
11.21421 11.61578 8.45573 0.869106 -1.119279 1.021199
9.67788 13.32484 8.69361 -0.732048 -0.445407 0.263673
9.32768 11.62871 6.74459 0.403334 -0.116218 -0.755990
7.92263 11.50030 6.64619 -0.843153 -0.883127 0.026367
7.21130 10.66775 5.77210 0.946072 -0.586206 -0.221374
7.88399 9.87194 4.80886 -0.539088 -1.147084 1.379091
9.24059 10.35164 4.70940 0.218400 0.152740 -2.057333
9.97675 11.32878 5.55583 -1.375745 -0.881515 -0.080936
7.48250 8.89937 2.41685 1.183645 -1.076174 -1.365074
6.37844 8.69140 1.66274 0.116772 0.362514 0.601406
6.60904 8.80082 0.26766 -0.180962 1.672576 -0.189010
7.70143 9.01796 14.09307 0.091449 0.757956 0.825095
8.78885 9.36403 0.21366 -0.497631 -0.595364 -0.677602
8.68516 9.17469 1.55489 -0.455869 -0.387291 -0.372240
7.32710 7.65966 11.77765 1.846077 1.164865 -0.858640
7.52455 7.73236 10.41283 -1.116148 -1.649407 2.161242
8.50582 8.74723 10.39287 0.508752 0.899434 0.914602
8.85814 9.40112 11.67122 -2.105397 -0.566373 2.240336
9.04904 8.96009 9.19609 0.330342 -0.087391 -1.493563
8.49595 8.19516 8.17296 2.255544 1.317995 -4.068989
7.56282 7.27195 8.13200 -2.289680 -2.280751 2.818734
7.07377 6.90671 9.29589 1.273515 0.955438 2.558930
7.16656 6.66377 6.91720 -1.678219 -2.036279 -1.442489
8.77852 8.31014 6.74011 -3.251165 -2.370568 4.558681
8.05715 6.71434 4.60059 0.403916 -0.226283 -0.382085
6.96778 6.08847 4.05004 -0.288490 -0.534921 1.006517
6.91050 5.76219 2.72475 -0.983423 -1.358253 0.651129
7.91778 6.05752 1.84239 1.161949 -0.848245 0.299523
9.08679 6.57029 2.20742 0.848922 -0.187135 2.122469
9.14928 6.83792 3.61451 1.373789 1.694698 -0.080634
6.54303 6.37763 0.16685 -0.189705 0.202573 -4.938466
5.36986 6.66296 0.73698 -0.360353 -0.292780 -0.324724
4.38207 7.56223 0.20568 -3.573351 -1.588151 -1.890372
4.22459 7.95269 13.23738 2.337053 -0.619468 -0.083576
5.65467 7.99811 12.79389 -2.208295 -1.042240 0.373364
6.78320 7.01779 13.50190 0.493198 -0.866332 6.023121
3.40200 8.78024 11.04143 -2.319848 0.134149 0.015911
1.94574 8.96432 10.59361 0.089017 0.236646 -0.501887
1.12856 8.05619 11.28605 -0.437337 0.270249 -0.628435
1.86284 7.41755 12.33576 -0.340770 0.497298 -2.093045
14.51027 7.80959 10.93982 -0.830520 -0.451767 -0.267576
14.08536 8.29467 9.69200 1.045766 0.425468 1.144876
0.18583 9.22165 8.97531 0.153769 -0.485697 0.726872
1.44877 9.55735 9.39581 0.640487 0.769747 -0.161635
14.21916 9.53706 7.74601 0.758912 1.221968 -1.807903
12.95956 7.97822 8.89382 -2.569981 -2.098431 0.167770
12.26667 8.62672 6.59589 -0.806891 -0.944567 -2.580917
11.36110 7.55221 6.47673 0.553950 -0.077608 1.682335
10.44256 7.60869 5.49488 -0.056194 -1.251893 -1.627000
10.29777 8.73202 4.56913 3.273231 -4.096992 -1.371386
11.50478 9.42317 4.32071 0.195221 0.536255 2.496952
12.29170 9.53040 5.47359 1.280202 0.327081 -0.774873
8.36592 10.63778 3.16537 1.894173 2.360841 2.111930
9.40816 11.36901 2.53941 -1.827342 -1.224073 1.238652
8.89858 12.39182 1.85388 4.984554 2.585908 -2.187588
7.58359 12.66485 1.71286 -3.195855 -0.971219 0.842262
6.60831 11.85845 2.40078 0.242791 1.389637 -1.533020
6.99545 10.78361 3.06898 -0.878156 1.245929 0.917828
7.86749 14.54450 0.16282 6.760303 -0.128239 -1.397637
7.03561 0.83255 14.17683 0.793594 0.775938 -1.977569
5.75295 0.39593 14.37128 -1.775033 1.291996 -1.441285
5.73174 14.00516 0.65181 -2.683182 -2.465632 0.367293
4.70302 1.20477 13.81190 0.044040 -1.103187 -0.177395
4.94046 2.38508 13.11101 0.429841 -0.815199 -0.218786
6.25203 2.86215 12.94569 0.923073 -2.105802 0.496855
7.34009 2.08473 13.45679 0.218806 -0.385105 -0.293369
6.20319 4.09788 12.19127 2.476901 1.878443 -1.471274
4.01623 3.33033 12.47502 -2.162928 0.217242 -0.636498
4.24851 5.43807 11.05893 -0.388624 0.611933 -0.911193
2.90728 5.53396 10.65763 -0.438109 -0.995709 -0.242748
2.43414 6.54239 9.81062 -0.197443 -1.074083 -0.694706
3.28111 7.52217 9.29296 0.143896 -1.572841 -0.952680
4.58857 7.52844 9.69225 0.416468 -1.217993 -1.004279
4.95182 6.52503 10.54250 -0.151918 -1.413118 -0.104372
2.96752 8.17544 7.05690 0.068203 -0.193155 -0.433685
2.30010 8.92429 6.09442 -0.061216 0.221703 -0.354388
2.47610 8.54610 4.75771 0.199923 -0.106575 -0.095095
3.28303 7.45211 4.42493 -0.191560 0.223875 0.169466
3.90644 6.73774 5.44620 -0.046029 -0.253013 -1.091463
3.76268 7.11054 6.75099 0.471024 -0.892444 -0.288685
1.38215 3.21636 4.66941 -0.748876 0.787251 -1.094574
2.02249 8.42233 0.16762 -0.783739 -0.082520 -1.824360
14.04175 13.35703 6.51811 -0.631517 0.046717 -0.976091
8.25131 0.43509 3.07409 1.381617 0.171401 0.387922
14.05186 0.29090 12.89561 -1.191116 1.370545 -0.147018
10.01632 12.10132 7.90551 -0.715503 0.978661 1.568554
7.80733 8.89923 12.65540 0.928143 -0.660302 -3.574345
7.91601 7.27772 5.96259 1.688835 0.421418 -1.967953
3.31988 7.83998 12.08245 -0.706463 -0.442168 3.246577
13.13345 8.64660 7.62418 1.087829 0.327832 1.367159
7.09879 13.66100 0.94121 -0.544205 2.149990 -2.381138
4.83994 4.40381 11.85881 -0.644205 -1.021318 0.271676
3.38802 11.93732 10.39322 0.640028 0.583856 -0.439515
3.51874 2.82722 4.01905 0.646534 -0.053151 0.698144
14.09174 4.40018 5.01558 0.175634 -0.223241 0.054928
3.62593 5.97886 13.69566 -2.295424 -1.736517 -0.984151
14.44718 8.50902 0.56053 -1.440534 0.097778 0.159458
3.39655 2.71035 1.28066 -0.324417 2.070939 -0.360037
0.32852 13.87544 4.47738 -1.557617 0.155306 0.488978
12.34718 13.26564 7.99492 0.712130 1.258626 -0.156296
10.07096 1.25510 1.58714 -1.719506 -1.622914 3.606834
7.39031 14.14778 5.09230 1.827110 0.722699 -1.412151
7.11342 8.67308 4.13389 3.074484 3.833622 -0.847340
0.42580 12.93092 12.52629 -1.756299 1.704616 -0.023846
12.24743 1.92140 12.74013 0.791808 -1.395514 -0.413765
11.87269 10.67115 8.03930 -0.909948 0.649263 0.456794
8.69495 14.00874 8.45770 0.275390 -0.077954 0.081710
7.78281 5.92548 0.53123 -1.936027 -0.754408 -1.601538
6.17034 6.60946 12.40770 -0.977610 0.453110 -3.324496
9.68798 10.18042 12.08398 1.028100 0.726700 -0.894215
6.31904 5.74249 6.73343 1.627255 1.247440 0.849460
9.48647 9.22947 6.61025 3.038008 4.164802 -1.636757
9.57002 8.42540 3.44266 0.204825 -0.025124 1.706555
4.37596 9.47940 10.70507 0.450904 0.301004 0.686442
1.32986 6.56704 13.02313 0.152505 -0.377667 0.966378
14.57920 10.38238 6.88499 -0.822700 -1.238687 1.040178
12.01018 7.19775 9.19170 1.417551 1.452679 -0.556185
2.93558 8.45538 8.37910 -0.642993 1.104519 0.159681
9.19457 -0.20603 0.03639 -5.469484 -0.210165 -0.075004
4.72201 13.37388 1.08991 2.001382 1.410229 -1.177383
7.24646 4.75222 11.86720 -1.900310 -1.840357 0.122476
2.77280 3.24631 12.39808 2.243848 0.108313 0.008866
14.08345 6.44421 2.77700 -0.022533 0.065746 0.091185
3.82862 4.61574 1.38984 -0.272977 0.476829 0.584067
0.25979 9.45428 12.75039 1.014705 1.018931 0.780198
0.98756 10.93014 10.94289 0.173250 -0.288856 1.205607
5.12143 10.89555 12.32155 -1.109799 0.524391 0.213932
4.42114 9.43944 14.18249 -1.050293 2.208988 0.272719
3.76410 12.29468 7.63229 0.092428 -0.006213 -0.016680
1.95938 12.90595 6.02505 0.301043 -0.057957 0.084306
13.88623 12.89818 9.19608 -0.429314 0.396645 0.002997
0.89570 12.45716 10.81418 -0.168361 0.720097 -0.499871
9.72027 13.64433 6.63453 0.600133 0.948441 -0.667264
12.59996 0.13258 2.73172 -0.221205 0.120171 -0.071290
5.73777 14.63121 3.93481 -0.019681 -0.014933 0.077831
3.68226 0.94619 3.21593 -0.219150 -0.605303 -0.203552
5.72032 3.09598 0.18671 0.349297 0.760153 0.770537
7.82567 2.03091 0.88127 0.371197 1.047959 0.911748
1.00822 4.04639 0.47057 0.056158 -0.319921 -0.116986
13.95789 2.86477 13.92594 0.383363 -0.094290 0.008610
1.60726 13.94913 14.06739 -0.142421 -0.290937 -0.085451
3.18996 0.37072 0.85947 -0.679725 -0.491811 0.140590
10.29560 0.73649 10.67756 0.022428 0.349643 0.003340
13.50813 11.53623 10.40318 -1.090790 0.541082 0.524532
7.35209 12.07539 7.30502 -1.053639 0.808999 1.344730
6.15433 10.52907 5.73713 -1.017004 0.442355 0.631645
9.80658 10.07850 3.73835 -1.171185 0.432970 2.083449
11.05604 11.31443 5.40258 -0.382976 0.438584 0.149079
5.39223 8.33287 2.15193 1.475202 1.415202 -1.066794
5.72952 8.55137 14.48766 -1.196675 0.588368 -0.165289
9.67458 9.75112 14.47086 1.080661 0.188085 -0.120143
9.61425 9.38629 1.98875 0.537698 -0.322847 -0.088377
9.83335 9.67171 9.10697 0.661566 0.428237 -0.616805
6.30608 6.21727 9.37095 -0.189290 -1.565637 -0.388078
6.14976 5.92758 4.72524 -0.387876 -0.294849 -0.143992
6.03089 5.24496 2.36776 0.227177 -0.534769 0.216581
9.90400 6.99469 1.60739 -0.439613 -0.661291 -0.051242
10.22252 7.08943 3.89525 0.272000 -3.503370 0.380543
5.33106 6.54469 1.78281 -0.852376 -0.244964 1.000397
3.58980 8.03328 0.75450 0.776875 2.032868 1.390107
5.82892 8.74563 11.98000 -0.453791 -0.516380 0.908408
7.88595 7.07132 13.18786 -0.922068 -0.723349 1.727782
13.86629 7.21049 11.60546 0.230951 -0.027416 -0.440148
2.04458 10.37378 8.95080 -0.664950 -0.777106 -0.041226
11.06702 6.92093 7.34766 1.101125 0.059456 -0.677044
9.63764 6.81002 5.49850 2.364071 1.103573 0.725778
11.31948 10.35661 3.71703 1.662873 -1.025823 0.236212
12.96685 10.38024 5.42069 0.478906 -0.268860 0.519061
10.46440 10.95776 2.57860 -1.104925 1.439742 -0.340046
9.77534 13.02878 1.48584 -1.858662 -0.398333 -0.401318
5.57076 11.99818 2.48073 -1.294879 0.980157 -0.716885
6.31384 10.07776 3.62061 0.036263 1.836528 -0.843753
3.68307 0.92587 14.02232 0.082848 -0.142995 -0.696149
8.39565 2.47386 13.41661 -0.922704 -0.500125 -0.109940
2.24531 4.77433 11.00806 -0.811747 -0.334558 0.184586
1.36403 6.61339 9.61302 0.261047 -0.580299 -0.506756
5.25978 8.32713 9.33608 -0.272126 -0.876611 0.026508
5.93934 6.49170 10.77710 0.974256 -0.268609 0.146035
1.62627 9.75405 6.32397 0.251999 -0.089148 0.161357
1.97989 9.10821 3.96282 -0.057888 0.035343 0.085117
4.52314 5.88398 5.22414 0.026977 -0.375958 -0.110394
4.28022 6.58865 7.55346 -0.022078 -0.183441 -0.346120
1.39134 2.55480 5.41984 -0.149634 -0.342570 0.649788
3.40734 7.14595 3.39051 -0.041036 0.000966 -0.143845
-----------------------------------------------------------------------------------
total drift: -0.019343 -0.008211 -0.023775
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1633.2056916426 eV
energy without entropy= -1633.1223272440 energy(sigma->0) = -1633.17790351
d Force = 0.9345111E+01[-0.135E+00, 0.188E+02] d Energy = 0.9422316E+01-0.772E-01
d Force =-0.8692292E+03[-0.933E+03,-0.806E+03] d Ewald =-0.8679982E+03-0.123E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 10 -------------------------------------------
--------------------------------------- Iteration 10( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.2153478E+02 (-0.6853024E+03)
number of electron 830.0000061 magnetization
augmentation part 36.0194976 magnetization
free energy = -0.161167090400E+04 energy without entropy= -0.161162086880E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) :-0.2453637E+02 (-0.2959860E+02)
number of electron 830.0000057 magnetization
augmentation part 36.2882672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7540
0.7540
free energy = -0.163620727702E+04 energy without entropy= -0.163624930881E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.2341407E+01 (-0.1362084E+01)
number of electron 830.0000055 magnetization
augmentation part 36.0021792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
0.9496 0.9496
free energy = -0.163386587040E+04 energy without entropy= -0.163381780399E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.1086822E+00 (-0.1155521E+01)
number of electron 830.0000058 magnetization
augmentation part 35.9803217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0501
1.3373 1.3373 0.4757
free energy = -0.163375718815E+04 energy without entropy= -0.163381287767E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) : 0.8089351E+00 (-0.1839804E+00)
number of electron 830.0000057 magnetization
augmentation part 35.9120540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.9847 1.1807 0.7753 0.5890
free energy = -0.163294825306E+04 energy without entropy= -0.163298220722E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) : 0.6827605E-01 (-0.2482233E+00)
number of electron 830.0000056 magnetization
augmentation part 35.8548732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
2.1101 1.1671 0.9089 0.5602 0.5602
free energy = -0.163287997701E+04 energy without entropy= -0.163279444385E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.4048236E-01 (-0.1087480E+00)
number of electron 830.0000057 magnetization
augmentation part 35.8340385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
2.1094 1.2572 0.9523 0.9523 0.5533 0.5533
free energy = -0.163283949465E+04 energy without entropy= -0.163276870142E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) : 0.6646869E-02 (-0.6738082E-02)
number of electron 830.0000057 magnetization
augmentation part 35.8356611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
2.2673 1.5767 1.0563 1.0563 0.9458 0.5267 0.5267
free energy = -0.163283284778E+04 energy without entropy= -0.163274135720E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) : 0.9686685E-03 (-0.1208688E-02)
number of electron 830.0000057 magnetization
augmentation part 35.8399532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.4130 1.5520 1.2184 1.2184 0.8874 0.8874 0.5256 0.5256
free energy = -0.163283187911E+04 energy without entropy= -0.163274270100E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.5193798E-03 (-0.2913006E-03)
number of electron 830.0000057 magnetization
augmentation part 35.8392541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
2.5192 1.5063 1.5063 0.9216 0.9216 0.9863 0.9034 0.5264 0.5264
free energy = -0.163283239849E+04 energy without entropy= -0.163274164912E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.3206812E-03 (-0.2133712E-03)
number of electron 830.0000057 magnetization
augmentation part 35.8397919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.5646 1.7409 1.4044 1.2102 1.2102 0.5266 0.5266 0.9182 0.7708 0.7708
free energy = -0.163283271918E+04 energy without entropy= -0.163274504165E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.4955495E-03 (-0.5021181E-04)
number of electron 830.0000057 magnetization
augmentation part 35.8388617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
2.6191 2.0867 1.4080 1.4080 1.2459 0.8878 0.8878 0.9114 0.5271 0.5271
0.6373
free energy = -0.163283321473E+04 energy without entropy= -0.163274447475E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1209
total energy-change (2. order) :-0.5237524E-03 (-0.1681388E-04)
number of electron 830.0000057 magnetization
augmentation part 35.8389283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
2.9871 2.3538 1.5672 1.5672 1.0392 1.0392 1.0817 0.5271 0.5271 0.8467
0.8467 0.6316
free energy = -0.163283373848E+04 energy without entropy= -0.163274518121E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) :-0.4221797E-03 (-0.1295554E-04)
number of electron 830.0000057 magnetization
augmentation part 35.8392475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
3.4876 2.4497 1.6894 1.6894 1.1376 1.1376 0.9540 0.9540 0.5271 0.5271
0.8416 0.8416 0.6438
free energy = -0.163283416066E+04 energy without entropy= -0.163274565725E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.1748921E-03 (-0.5709409E-05)
number of electron 830.0000057 magnetization
augmentation part 35.8392068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
3.8554 2.3989 1.6908 1.6908 1.0352 1.0352 1.1704 1.1704 0.5271 0.5271
0.9844 0.8102 0.8102 0.6383
free energy = -0.163283433555E+04 energy without entropy= -0.163274566241E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.6261949E-04 (-0.7756131E-06)
number of electron 830.0000057 magnetization
augmentation part 35.8391109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
4.6405 2.5929 2.0351 1.6297 1.6297 1.0696 1.0696 1.1509 0.5271 0.5271
0.9160 0.9160 0.8482 0.8482 0.6401
free energy = -0.163283439817E+04 energy without entropy= -0.163274575293E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.4547042E-04 (-0.7596515E-06)
number of electron 830.0000057 magnetization
augmentation part 35.8390804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
5.2211 2.6547 2.1035 1.7299 1.4523 1.4523 1.1106 1.1106 0.5271 0.5271
0.9414 0.9414 0.9830 0.8160 0.8160 0.6388
free energy = -0.163283444364E+04 energy without entropy= -0.163274582304E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.1180514E-04 (-0.2145924E-06)
number of electron 830.0000057 magnetization
augmentation part 35.8391016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
5.6701 2.7298 2.3468 1.8241 1.3957 1.3957 0.5271 0.5271 1.0866 1.0866
1.0801 1.0801 0.9305 0.9305 0.8115 0.8115 0.6390
free energy = -0.163283445544E+04 energy without entropy= -0.163274583613E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 777
total energy-change (2. order) :-0.5737034E-05 (-0.1045429E-06)
number of electron 830.0000057 magnetization
augmentation part 35.8391016 magnetization
free energy = -0.163283446118E+04 energy without entropy= -0.163274582808E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.2820 2 -54.9145 3 -54.8728 4 -57.1591 5 -54.7008
6 -54.6819 7 -54.7402 8 -54.7120 9 -56.6314 10 -56.0948
11 -55.6546 12 -54.6691 13 -55.1510 14 -56.2888 15 -55.3789
16 -55.3307 17 -56.2187 18 -54.8456 19 -54.8137 20 -55.9507
21 -54.5466 22 -54.4639 23 -57.9698 24 -55.5572 25 -55.5331
26 -57.8814 27 -55.3678 28 -55.3247 29 -55.4855 30 -55.3857
31 -58.0915 32 -57.8046 33 -55.9815 34 -54.6899 35 -54.7195
36 -56.1131 37 -54.6633 38 -54.8493 39 -55.9956 40 -54.4920
41 -54.4753 42 -55.7093 43 -54.4788 44 -54.3887 45 -57.7651
46 -55.3793 47 -55.3976 48 -57.6846 49 -55.3169 50 -55.4172
51 -55.3840 52 -55.3673 53 -58.2964 54 -57.7339 55 -56.5877
56 -55.5161 57 -55.3409 58 -57.3170 59 -55.8519 60 -55.5475
61 -56.7683 62 -55.5325 63 -55.2420 64 -56.4654 65 -55.1298
66 -54.9975 67 -57.5865 68 -55.9903 69 -55.7515 70 -57.6656
71 -55.4118 72 -55.0610 73 -55.2577 74 -55.1571 75 -58.0004
76 -57.1526 77 -56.3784 78 -54.9489 79 -54.9413 80 -56.2320
81 -54.8726 82 -56.0846 83 -56.6309 84 -55.8498 85 -55.6011
86 -57.1621 87 -56.7681 88 -56.8114 89 -57.7806 90 -55.4276
91 -55.0042 92 -57.0212 93 -54.8616 94 -54.9689 95 -54.8477
96 -55.0990 97 -57.2607 98 -57.5657 99 -55.6327 100 -54.4360
101 -54.3905 102 -55.8254 103 -54.6675 104 -54.6720 105 -55.7194
106 -55.2465 107 -55.0415 108 -56.2911 109 -54.8726 110 -55.1468
111 -58.0834 112 -55.2921 113 -55.1998 114 -57.9937 115 -54.9079
116 -55.1957 117 -55.3363 118 -55.3273 119 -57.9703 120 -57.6293
121 -56.1139 122 -54.8301 123 -55.0197 124 -56.3377 125 -55.1770
126 -54.5716 127 -56.0406 128 -54.4596 129 -54.5330 130 -54.3803
131 -54.4450 132 -54.3750 133 -70.4180 134 -68.4269 135 -71.0401
136 -70.9771 137 -70.8168 138 -71.1268 139 -71.2392 140 -71.5031
141 -71.1887 142 -70.6514 143 -71.2696 144 -71.0379 145 -77.4196
146 -76.2404 147 -76.0269 148 -75.6366 149 -74.7999 150 -77.2625
151 -77.0910 152 -77.1576 153 -77.5268 154 -76.9326 155 -77.8140
156 -76.9830 157 -76.7695 158 -77.8121 159 -76.4665 160 -77.7243
161 -79.2434 162 -76.5148 163 -77.2513 164 -75.2311 165 -76.7274
166 -75.9059 167 -75.3230 168 -76.3351 169 -76.8842 170 -77.6744
171 -77.4941 172 -77.1747 173 -77.1378 174 -76.7293 175 -38.2121
176 -38.0304 177 -37.6234 178 -38.3097 179 -37.8618 180 -38.2192
181 -37.8222 182 -38.0299 183 -38.0246 184 -38.2544 185 -38.9345
186 -38.7185 187 -37.8512 188 -38.2168 189 -37.7818 190 -38.5085
191 -37.4494 192 -37.6005 193 -37.8810 194 -38.1349 195 -38.0688
196 -38.1980 197 -38.3858 198 -37.9878 199 -41.4055 200 -38.1186
201 -38.0203 202 -39.2519 203 -37.5977 204 -38.2488 205 -38.9992
206 -38.6346 207 -38.3487 208 -38.9280 209 -37.9672 210 -38.7358
211 -38.9165 212 -38.1491 213 -38.4540 214 -38.4252 215 -38.0424
216 -38.4675 217 -37.9303 218 -38.7527 219 -38.4372 220 -37.8353
221 -38.2900 222 -38.7491 223 -37.9241 224 -38.4028 225 -38.4002
226 -38.1047 227 -37.9714 228 -38.3252 229 -38.4460 230 -39.2431
231 -37.7610 232 -37.7022 233 -38.1489 234 -38.2433 235 -40.3262
236 -37.7137
E-fermi : -0.0403 XC(G=0): -6.6846 alpha+bet : -5.7380
Fermi energy: -0.0403341664
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5523 2.00000
2 -24.9484 2.00000
3 -24.9307 2.00000
4 -24.6797 2.00000
5 -24.6586 2.00000
6 -24.2893 2.00000
7 -24.2051 2.00000
8 -24.1100 2.00000
9 -24.0963 2.00000
10 -24.0827 2.00000
11 -23.9332 2.00000
12 -23.9150 2.00000
13 -23.8336 2.00000
14 -23.7052 2.00000
15 -23.3439 2.00000
16 -23.2843 2.00000
17 -23.1677 2.00000
18 -23.1018 2.00000
19 -23.0272 2.00000
20 -22.8939 2.00000
21 -22.7693 2.00000
22 -22.3443 2.00000
23 -22.3195 2.00000
24 -22.3161 2.00000
25 -22.1078 2.00000
26 -21.9895 2.00000
27 -21.5934 2.00000
28 -21.4163 2.00000
29 -20.9833 2.00000
30 -20.7593 2.00000
31 -20.7565 2.00000
32 -20.4649 2.00000
33 -20.2309 2.00000
34 -20.2075 2.00000
35 -20.1041 2.00000
36 -20.0196 2.00000
37 -19.9800 2.00000
38 -19.7772 2.00000
39 -19.7602 2.00000
40 -19.6862 2.00000
41 -19.5596 2.00000
42 -18.8031 2.00000
43 -18.6649 2.00000
44 -18.5226 2.00000
45 -18.3692 2.00000
46 -18.3238 2.00000
47 -18.2611 2.00000
48 -18.1131 2.00000
49 -18.0514 2.00000
50 -17.9448 2.00000
51 -17.9159 2.00000
52 -17.5870 2.00000
53 -17.5632 2.00000
54 -17.4527 2.00000
55 -17.4468 2.00000
56 -17.3788 2.00000
57 -17.3225 2.00000
58 -17.2212 2.00000
59 -17.0707 2.00000
60 -16.9244 2.00000
61 -16.8813 2.00000
62 -16.6705 2.00000
63 -16.4982 2.00000
64 -16.0553 2.00000
65 -16.0083 2.00000
66 -15.9597 2.00000
67 -15.8702 2.00000
68 -15.8477 2.00000
69 -15.6632 2.00000
70 -15.5038 2.00000
71 -15.4353 2.00000
72 -15.3941 2.00000
73 -15.3862 2.00000
74 -15.2715 2.00000
75 -15.2128 2.00000
76 -15.1840 2.00000
77 -15.1112 2.00000
78 -15.0740 2.00000
79 -15.0270 2.00000
80 -14.9767 2.00000
81 -14.9477 2.00000
82 -14.8314 2.00000
83 -14.7660 2.00000
84 -14.7240 2.00000
85 -14.6195 2.00000
86 -14.5543 2.00000
87 -14.5233 2.00000
88 -14.5053 2.00000
89 -14.4776 2.00000
90 -14.3356 2.00000
91 -14.2639 2.00000
92 -14.2273 2.00000
93 -14.1927 2.00000
94 -14.0477 2.00000
95 -13.9843 2.00000
96 -13.9576 2.00000
97 -13.8779 2.00000
98 -13.2614 2.00000
99 -13.2129 2.00000
100 -13.0677 2.00000
101 -13.0293 2.00000
102 -12.9570 2.00000
103 -12.8667 2.00000
104 -12.7548 2.00000
105 -12.7162 2.00000
106 -12.5754 2.00000
107 -12.5470 2.00000
108 -12.4195 2.00000
109 -12.3406 2.00000
110 -12.2812 2.00000
111 -12.1806 2.00000
112 -12.1363 2.00000
113 -12.1176 2.00000
114 -12.0391 2.00000
115 -11.9949 2.00000
116 -11.9722 2.00000
117 -11.9283 2.00000
118 -11.8760 2.00000
119 -11.8052 2.00000
120 -11.7773 2.00000
121 -11.6749 2.00000
122 -11.6119 2.00000
123 -11.5115 2.00000
124 -11.4551 2.00000
125 -11.4187 2.00000
126 -11.3292 2.00000
127 -11.3130 2.00000
128 -11.2446 2.00000
129 -11.2126 2.00000
130 -11.1615 2.00000
131 -11.1388 2.00000
132 -10.9947 2.00000
133 -10.9522 2.00000
134 -10.9373 2.00000
135 -10.8958 2.00000
136 -10.8546 2.00000
137 -10.8446 2.00000
138 -10.7605 2.00000
139 -10.7113 2.00000
140 -10.6977 2.00000
141 -10.6474 2.00000
142 -10.6154 2.00000
143 -10.5502 2.00000
144 -10.4806 2.00000
145 -10.4085 2.00000
146 -10.3884 2.00000
147 -10.3395 2.00000
148 -10.3191 2.00000
149 -10.2639 2.00000
150 -10.1443 2.00000
151 -10.1224 2.00000
152 -10.0537 2.00000
153 -9.9363 2.00000
154 -9.8798 2.00000
155 -9.8280 2.00000
156 -9.7801 2.00000
157 -9.7008 2.00000
158 -9.6061 2.00000
159 -9.5368 2.00000
160 -9.5002 2.00000
161 -9.4458 2.00000
162 -9.4235 2.00000
163 -9.4112 2.00000
164 -9.3700 2.00000
165 -9.3035 2.00000
166 -9.1712 2.00000
167 -9.1345 2.00000
168 -9.1059 2.00000
169 -9.0440 2.00000
170 -9.0315 2.00000
171 -8.8868 2.00000
172 -8.8587 2.00000
173 -8.7511 2.00000
174 -8.7420 2.00000
175 -8.6960 2.00000
176 -8.6216 2.00000
177 -8.6102 2.00000
178 -8.5803 2.00000
179 -8.5126 2.00000
180 -8.4708 2.00000
181 -8.4562 2.00000
182 -8.3882 2.00000
183 -8.3405 2.00000
184 -8.3236 2.00000
185 -8.3103 2.00000
186 -8.2564 2.00000
187 -8.2255 2.00000
188 -8.1778 2.00000
189 -8.1406 2.00000
190 -8.0898 2.00000
191 -8.0746 2.00000
192 -8.0297 2.00000
193 -8.0035 2.00000
194 -7.9561 2.00000
195 -7.9285 2.00000
196 -7.9219 2.00000
197 -7.9040 2.00000
198 -7.8704 2.00000
199 -7.8548 2.00000
200 -7.8205 2.00000
201 -7.8129 2.00000
202 -7.7577 2.00000
203 -7.7353 2.00000
204 -7.6930 2.00000
205 -7.6875 2.00000
206 -7.6629 2.00000
207 -7.6215 2.00000
208 -7.5846 2.00000
209 -7.5808 2.00000
210 -7.5623 2.00000
211 -7.5563 2.00000
212 -7.5258 2.00000
213 -7.5201 2.00000
214 -7.4716 2.00000
215 -7.4360 2.00000
216 -7.4136 2.00000
217 -7.3707 2.00000
218 -7.3631 2.00000
219 -7.3508 2.00000
220 -7.3207 2.00000
221 -7.3030 2.00000
222 -7.2751 2.00000
223 -7.2687 2.00000
224 -7.2200 2.00000
225 -7.2177 2.00000
226 -7.2067 2.00000
227 -7.1693 2.00000
228 -7.1399 2.00000
229 -7.1005 2.00000
230 -7.0747 2.00000
231 -7.0568 2.00000
232 -7.0214 2.00000
233 -7.0099 2.00000
234 -6.9990 2.00000
235 -6.9795 2.00000
236 -6.9620 2.00000
237 -6.9261 2.00000
238 -6.9127 2.00000
239 -6.8961 2.00000
240 -6.8809 2.00000
241 -6.8641 2.00000
242 -6.8388 2.00000
243 -6.8365 2.00000
244 -6.8247 2.00000
245 -6.7888 2.00000
246 -6.7594 2.00000
247 -6.7189 2.00000
248 -6.6845 2.00000
249 -6.6716 2.00000
250 -6.6346 2.00000
251 -6.6247 2.00000
252 -6.5819 2.00000
253 -6.5659 2.00000
254 -6.5328 2.00000
255 -6.5227 2.00000
256 -6.5090 2.00000
257 -6.4851 2.00000
258 -6.4546 2.00000
259 -6.4345 2.00000
260 -6.4322 2.00000
261 -6.4161 2.00000
262 -6.3918 2.00000
263 -6.3734 2.00000
264 -6.3439 2.00000
265 -6.3298 2.00000
266 -6.3089 2.00000
267 -6.3052 2.00000
268 -6.2792 2.00000
269 -6.2570 2.00000
270 -6.2341 2.00000
271 -6.2098 2.00000
272 -6.1743 2.00000
273 -6.1609 2.00000
274 -6.1221 2.00000
275 -6.1114 2.00000
276 -6.0495 2.00000
277 -6.0183 2.00000
278 -5.9893 2.00000
279 -5.9820 2.00000
280 -5.9556 2.00000
281 -5.9321 2.00000
282 -5.8973 2.00000
283 -5.8687 2.00000
284 -5.8245 2.00000
285 -5.7932 2.00000
286 -5.7581 2.00000
287 -5.7421 2.00000
288 -5.7190 2.00000
289 -5.7108 2.00000
290 -5.6889 2.00000
291 -5.6452 2.00000
292 -5.6016 2.00000
293 -5.5673 2.00000
294 -5.5489 2.00000
295 -5.5327 2.00000
296 -5.4906 2.00000
297 -5.4676 2.00000
298 -5.4430 2.00000
299 -5.3803 2.00000
300 -5.3421 2.00000
301 -5.3075 2.00000
302 -5.2791 2.00000
303 -5.2648 2.00000
304 -5.2401 2.00000
305 -5.2070 2.00000
306 -5.1582 2.00000
307 -5.1397 2.00000
308 -5.1136 2.00000
309 -5.0819 2.00000
310 -5.0501 2.00000
311 -5.0327 2.00000
312 -4.9848 2.00000
313 -4.9394 2.00000
314 -4.9031 2.00000
315 -4.8403 2.00000
316 -4.8131 2.00000
317 -4.7997 2.00000
318 -4.7648 2.00000
319 -4.7008 2.00000
320 -4.6855 2.00000
321 -4.6762 2.00000
322 -4.6229 2.00000
323 -4.5525 2.00000
324 -4.5416 2.00000
325 -4.4783 2.00000
326 -4.4283 2.00000
327 -4.4069 2.00000
328 -4.3778 2.00000
329 -4.3193 2.00000
330 -4.3081 2.00000
331 -4.2557 2.00000
332 -4.2244 2.00000
333 -4.1841 2.00000
334 -4.1221 2.00000
335 -4.0599 2.00000
336 -4.0277 2.00000
337 -3.9446 2.00000
338 -3.9065 2.00000
339 -3.8678 2.00000
340 -3.7999 2.00000
341 -3.7610 2.00000
342 -3.7288 2.00000
343 -3.6673 2.00000
344 -3.5814 2.00000
345 -3.5575 2.00000
346 -3.4925 2.00000
347 -3.4254 2.00000
348 -3.4003 2.00000
349 -3.3733 2.00000
350 -3.3262 2.00000
351 -3.2875 2.00000
352 -3.2718 2.00000
353 -3.1862 2.00000
354 -3.1490 2.00000
355 -3.1199 2.00000
356 -3.0599 2.00000
357 -3.0139 2.00000
358 -2.9817 2.00000
359 -2.9526 2.00000
360 -2.9369 2.00000
361 -2.8774 2.00000
362 -2.8581 2.00000
363 -2.8277 2.00000
364 -2.8031 2.00000
365 -2.7764 2.00000
366 -2.7513 2.00000
367 -2.7334 2.00000
368 -2.7169 2.00000
369 -2.6911 2.00000
370 -2.6397 2.00000
371 -2.6006 2.00000
372 -2.5810 2.00000
373 -2.5462 2.00000
374 -2.5181 2.00000
375 -2.4504 2.00000
376 -2.4105 2.00000
377 -2.3578 2.00000
378 -2.3461 2.00000
379 -2.3384 2.00000
380 -2.3130 2.00000
381 -2.2827 2.00000
382 -2.2661 2.00000
383 -2.1983 2.00000
384 -2.1838 2.00000
385 -2.1528 2.00000
386 -2.1067 2.00000
387 -2.0231 2.00000
388 -2.0092 2.00000
389 -1.9792 2.00000
390 -1.9723 2.00000
391 -1.9443 2.00000
392 -1.8926 2.00000
393 -1.8727 2.00000
394 -1.8576 2.00000
395 -1.8008 2.00000
396 -1.7616 2.00000
397 -1.7276 2.00000
398 -1.6905 2.00000
399 -1.6075 2.00000
400 -1.5546 2.00000
401 -1.5214 2.00000
402 -1.4778 2.00000
403 -1.4262 2.00000
404 -1.4002 2.00000
405 -1.2901 2.00000
406 -1.2108 2.00000
407 -1.0008 2.00000
408 -0.9213 2.00000
409 -0.8639 2.00000
410 -0.8160 2.00000
411 -0.7312 2.00001
412 -0.6394 2.00019
413 -0.5602 2.00147
414 -0.5267 2.00312
415 -0.0897 1.40401
416 0.0092 0.59493
417 0.4377 -0.00373
418 0.7569 -0.00000
419 0.7935 -0.00000
420 0.8865 -0.00000
421 1.0289 -0.00000
422 1.1216 -0.00000
423 1.1743 -0.00000
424 1.2258 -0.00000
425 1.3845 -0.00000
426 1.4744 -0.00000
427 1.6994 -0.00000
428 1.7325 -0.00000
429 1.8158 -0.00000
430 1.8763 -0.00000
431 1.8876 -0.00000
432 1.9688 -0.00000
433 2.0799 -0.00000
434 2.1182 -0.00000
435 2.2827 -0.00000
436 2.3203 -0.00000
437 2.3892 -0.00000
438 2.4240 -0.00000
439 2.4414 -0.00000
440 2.5232 -0.00000
441 2.5589 -0.00000
442 2.6424 -0.00000
443 2.7217 -0.00000
444 2.7613 -0.00000
445 2.7710 -0.00000
446 2.8173 -0.00000
447 2.9694 -0.00000
448 3.0040 -0.00000
449 3.0693 -0.00000
450 3.0749 -0.00000
451 3.1393 -0.00000
452 3.2338 -0.00000
453 3.2392 -0.00000
454 3.2627 -0.00000
455 3.3508 -0.00000
456 3.3651 -0.00000
457 3.4056 -0.00000
458 3.4936 -0.00000
459 3.5398 -0.00000
460 3.6291 -0.00000
461 3.7980 -0.00000
462 3.8086 -0.00000
463 3.8893 -0.00000
464 3.9318 -0.00000
465 4.0350 -0.00000
466 4.0803 -0.00000
467 4.1313 -0.00000
468 4.2091 -0.00000
469 4.2430 -0.00000
470 4.3054 -0.00000
471 4.3384 -0.00000
472 4.3876 -0.00000
473 4.4179 -0.00000
474 4.4394 -0.00000
475 4.4720 -0.00000
476 4.5017 -0.00000
477 4.5348 -0.00000
478 4.5471 -0.00000
479 4.5613 -0.00000
480 4.5930 -0.00000
481 4.6268 -0.00000
482 4.6349 -0.00000
483 4.7076 -0.00000
484 4.7572 -0.00000
485 4.7795 -0.00000
486 4.8147 -0.00000
487 4.8346 -0.00000
488 4.9013 -0.00000
489 4.9253 -0.00000
490 4.9398 -0.00000
491 4.9691 -0.00000
492 5.0029 -0.00000
493 5.0349 -0.00000
494 5.0579 -0.00000
495 5.1153 -0.00000
496 5.1240 -0.00000
497 5.1600 -0.00000
498 5.2131 -0.00000
499 5.2471 -0.00000
500 5.2646 -0.00000
501 5.2932 0.00000
502 5.3331 0.00000
503 5.3590 0.00000
504 5.3876 0.00000
505 5.4538 0.00000
506 5.4693 0.00000
507 5.4963 0.00000
508 5.5002 0.00000
509 5.5973 0.00000
510 5.6311 0.00000
511 5.6932 0.00000
512 5.7251 0.00000
513 5.7438 0.00000
514 5.7605 0.00000
515 5.8101 0.00000
516 5.8268 0.00000
517 5.8718 0.00000
518 5.9439 0.00000
519 5.9962 0.00000
520 6.0046 0.00000
521 6.0290 0.00000
522 6.0997 0.00000
523 6.1379 0.00000
524 6.1607 0.00000
525 6.1898 0.00000
526 6.2228 0.00000
527 6.2693 0.00000
528 6.2930 0.00000
529 6.3246 0.00000
530 6.3727 0.00000
531 6.3979 0.00000
532 6.4327 0.00000
533 6.4636 0.00000
534 6.4765 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
10.156 13.504 -0.004 0.004 0.002 0.015 -0.014 -0.009
13.504 17.956 -0.006 0.006 0.003 0.020 -0.019 -0.012
-0.004 -0.006 -4.297 0.000 0.009 8.409 0.002 -0.013
0.004 0.006 0.000 -4.293 -0.003 0.002 8.402 0.005
0.002 0.003 0.009 -0.003 -4.313 -0.013 0.005 8.435
0.015 0.020 8.409 0.002 -0.013 -18.591 -0.007 0.020
-0.014 -0.019 0.002 8.402 0.005 -0.007 -18.578 -0.008
-0.009 -0.012 -0.013 0.005 8.435 0.020 -0.008 -18.631
total augmentation occupancy for first ion, spin component: 1
9.838 -4.786 -0.430 0.457 0.703 -0.090 0.091 0.143
-4.786 2.487 0.301 -0.330 -0.425 0.058 -0.057 -0.089
-0.430 0.301 1.472 -0.300 -0.293 0.126 -0.040 -0.047
0.457 -0.330 -0.300 1.495 0.039 -0.039 0.127 0.004
0.703 -0.425 -0.293 0.039 1.969 -0.047 0.004 0.219
-0.090 0.058 0.126 -0.039 -0.047 0.013 -0.005 -0.008
0.091 -0.057 -0.040 0.127 0.004 -0.005 0.012 0.001
0.143 -0.089 -0.047 0.004 0.219 -0.008 0.001 0.029
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 996.68823 996.68823 996.68823
Ewald 9195.98387 -5994.15985 13311.01804 754.00662 -6494.07024 9710.25275
Hartree 18415.31213 8318.83209 23905.94818 316.76346 -4094.09807 8510.83729
E(xc) -3332.52961 -3358.45967 -3343.58286 1.91691 -11.77475 3.09122
Local -37621.63466-12899.66763-47530.13871 -973.28450 10356.99219-18282.27520
n-local -1549.02044 -1501.18424 -1491.89164 0.92362 19.50040 13.48011
augment 162.22441 166.51167 167.11444 -2.83218 -0.70037 5.50084
Kinetic 13884.80333 14396.88133 14113.39533 -109.46939 200.76785 -13.87866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 151.8272649 125.4419332 128.5510127 -11.9754603 -23.3829929 -52.9916481
in kB 76.5630046 63.2574875 64.8253249 -6.0389497 -11.7915066 -26.7224718
external PRESSURE = 68.2152723 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3177.18
direct lattice vectors reciprocal lattice vectors
14.701008460 0.000000000 0.000000000 0.068022544 0.000000000 0.000000000
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701008460 14.701008460 14.701008460 0.068022544 0.068022544 0.068022544
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.989E+02 0.653E+02 -.121E+03 -.102E+03 -.600E+02 0.116E+03 0.181E+00 -.270E+01 0.408E+01 -.926E-04 -.425E-04 -.356E-03
0.644E+02 0.608E+02 -.982E+02 -.620E+02 -.612E+02 0.964E+02 0.212E+00 0.155E+00 0.111E+01 0.219E-04 0.571E-04 -.370E-03
0.210E+03 0.261E+02 -.826E+02 -.212E+03 -.264E+02 0.838E+02 0.254E+00 -.100E+01 0.128E+01 0.523E-04 0.124E-03 -.372E-03
0.101E+03 0.491E+02 -.428E+02 -.968E+02 -.453E+02 0.350E+02 -.214E+00 -.326E+01 0.353E+01 0.388E-04 -.133E-03 -.177E-03
0.272E+03 -.270E+02 -.602E+02 -.273E+03 0.293E+02 0.592E+02 0.306E+01 -.666E+00 -.191E+01 -.593E-04 0.315E-03 -.355E-03
0.252E+03 -.187E+02 -.736E+02 -.254E+03 0.225E+02 0.726E+02 0.190E+01 -.238E+01 0.780E+00 -.193E-03 0.172E-03 -.200E-03
0.144E+03 0.330E+02 -.692E+02 -.144E+03 -.318E+02 0.676E+02 0.134E+01 0.206E+00 -.268E-02 -.121E-03 -.224E-04 -.748E-04
0.767E+00 0.543E+02 -.109E+03 0.168E+01 -.557E+02 0.109E+03 -.297E+01 0.632E+00 0.613E+00 0.147E-04 0.553E-04 -.218E-03
0.162E+03 0.143E+02 -.172E+03 -.165E+03 -.143E+02 0.178E+03 0.114E+01 -.435E+01 -.429E+01 -.159E-03 -.195E-03 0.309E-03
0.177E+03 0.593E+01 -.139E+03 -.175E+03 -.114E+02 0.141E+03 -.697E+00 0.187E+01 0.575E+00 -.330E-03 0.815E-04 0.162E-03
0.144E+03 -.212E+03 -.193E+03 -.146E+03 0.213E+03 0.192E+03 0.125E+00 -.214E+01 0.144E+01 -.370E-03 -.894E-04 0.451E-03
0.275E+03 -.160E+03 -.149E+03 -.277E+03 0.160E+03 0.150E+03 0.293E+01 0.644E+00 -.253E+01 -.297E-03 -.600E-04 0.450E-03
0.157E+03 -.177E+03 -.699E+02 -.160E+03 0.177E+03 0.705E+02 0.159E+01 0.833E+00 0.956E+00 -.246E-03 0.768E-04 0.264E-03
-.287E+02 -.286E+03 -.639E+02 0.270E+02 0.284E+03 0.687E+02 0.170E+01 0.171E+01 -.662E+01 -.275E-03 -.513E-04 0.914E-04
-.140E+03 -.282E+03 -.876E+02 0.143E+03 0.282E+03 0.887E+02 -.194E+01 -.151E+01 0.122E+01 -.225E-03 -.187E-03 0.156E-03
-.175E+02 -.249E+03 -.171E+03 0.199E+02 0.250E+03 0.173E+03 0.880E+00 -.959E+00 -.267E+01 -.297E-03 -.575E-04 0.361E-03
-.109E+03 -.247E+03 0.826E+02 0.104E+03 0.250E+03 -.872E+02 0.429E+01 -.214E+01 0.486E+01 -.295E-03 -.136E-03 -.153E-03
-.198E+03 -.183E+03 0.132E+03 0.200E+03 0.183E+03 -.133E+03 -.854E+00 0.383E+00 0.108E+01 -.146E-03 -.195E-03 -.155E-03
-.164E+03 -.167E+03 0.163E+03 0.166E+03 0.167E+03 -.165E+03 -.660E+00 0.193E+00 0.144E+01 -.287E-03 -.841E-04 -.122E-03
-.916E+02 -.194E+03 0.652E+02 0.955E+02 0.193E+03 -.617E+02 -.444E+01 0.178E+01 -.458E+01 -.536E-03 0.111E-03 -.933E-04
-.637E+01 -.208E+03 -.231E+02 0.296E+01 0.208E+03 0.247E+02 0.213E+01 0.655E-01 -.170E+01 -.528E-03 0.167E-03 -.616E-04
-.100E+02 -.223E+03 -.508E+02 0.971E+01 0.223E+03 0.530E+02 0.152E+01 -.588E+00 -.246E+01 -.409E-03 0.195E-04 -.527E-04
0.151E+02 -.123E+03 0.847E+02 -.310E+02 0.123E+03 -.806E+02 0.368E+01 -.109E+01 0.199E+01 -.381E-03 -.936E-04 0.209E-03
-.143E+03 -.141E+03 0.113E+03 0.146E+03 0.140E+03 -.112E+03 -.338E+00 -.761E+00 0.247E+01 -.125E-03 -.140E-03 0.498E-03
-.383E+02 -.184E+03 0.106E+01 0.371E+02 0.184E+03 -.365E-01 0.117E+01 -.518E+00 0.146E+01 -.202E-03 0.238E-03 0.528E-03
-.549E+02 -.192E+03 0.124E+03 0.543E+02 0.193E+03 -.136E+03 0.300E+01 0.177E+00 0.423E+01 -.399E-03 0.401E-03 0.259E-03
0.132E+02 -.224E+03 -.106E+03 -.140E+02 0.223E+03 0.110E+03 0.260E+01 0.367E+00 -.288E+01 -.639E-04 0.337E-03 0.706E-03
-.140E+02 -.175E+03 -.742E+02 0.109E+02 0.175E+03 0.744E+02 0.107E+01 0.499E+00 -.997E+00 0.437E-04 0.236E-04 0.794E-03
-.147E+03 -.147E+03 0.659E+02 0.147E+03 0.148E+03 -.686E+02 -.113E+01 0.915E+00 -.396E+00 -.121E-04 -.340E-03 0.905E-03
-.170E+03 -.145E+03 0.164E+03 0.171E+03 0.147E+03 -.168E+03 -.148E+01 -.112E+01 0.177E+01 0.379E-04 -.429E-03 0.719E-03
-.133E+03 -.868E+02 -.794E+02 0.132E+03 0.764E+02 0.935E+02 -.206E+01 0.218E+01 -.218E+01 -.260E-03 -.390E-03 0.888E-03
-.494E+02 -.166E+03 -.111E+03 0.609E+02 0.167E+03 0.108E+03 -.237E+01 0.480E+00 -.141E+01 0.236E-03 -.311E-04 0.659E-03
-.429E+02 -.107E+03 -.150E+03 0.399E+02 0.109E+03 0.149E+03 0.540E+01 -.265E+01 0.153E+01 -.172E-03 0.498E-04 0.314E-03
0.957E+02 0.271E+02 -.258E+03 -.974E+02 -.293E+02 0.261E+03 -.743E-01 0.165E+01 -.168E+01 -.172E-05 0.311E-04 0.124E-03
0.141E+03 0.107E+03 -.221E+03 -.142E+03 -.108E+03 0.223E+03 0.193E+01 0.110E+01 -.168E+01 -.121E-03 0.120E-03 -.228E-04
0.262E+02 0.411E+02 -.109E+03 -.211E+02 -.443E+02 0.111E+03 -.685E+01 0.405E+01 -.186E+01 -.194E-03 0.220E-03 -.191E-05
-.833E+02 -.109E+03 -.507E+02 0.840E+02 0.112E+03 0.485E+02 -.326E+00 -.280E+01 0.155E+00 -.228E-03 0.283E-03 0.590E-04
-.172E+03 -.136E+03 -.579E+02 0.173E+03 0.138E+03 0.570E+02 -.193E+01 -.161E+01 0.176E+01 -.351E-03 0.195E-03 0.158E-03
0.187E+03 0.782E+02 -.424E+02 -.193E+03 -.813E+02 0.391E+02 0.669E+01 0.302E+01 0.381E+01 -.652E-04 0.187E-03 0.231E-04
0.227E+03 -.404E+02 -.130E+02 -.228E+03 0.436E+02 0.128E+02 0.680E+00 -.289E+01 0.313E+00 0.931E-04 0.300E-03 -.101E-03
0.218E+03 -.733E+02 0.213E+02 -.220E+03 0.753E+02 -.215E+02 0.162E+01 -.193E+01 0.369E+00 0.192E-03 0.317E-03 -.293E-03
0.932E+02 -.121E+02 -.933E+00 -.899E+02 0.152E+02 0.397E+01 -.467E+01 -.290E+01 -.355E+01 0.804E-04 0.110E-03 -.156E-03
0.647E+02 0.136E+03 -.182E+02 -.645E+02 -.139E+03 0.176E+02 -.406E+00 0.222E+01 0.790E+00 -.873E-04 0.126E-04 0.894E-04
0.998E+02 0.179E+03 -.875E+02 -.995E+02 -.180E+03 0.889E+02 -.196E+00 0.299E+01 -.105E+01 -.118E-03 0.108E-03 0.107E-03
0.105E+03 -.941E+02 -.231E+02 -.116E+03 0.995E+02 0.180E+02 0.236E+01 0.579E+00 0.240E+01 -.688E-04 0.121E-03 -.185E-03
0.508E+01 -.566E+02 -.829E+02 -.395E+01 0.567E+02 0.835E+02 -.858E+00 0.611E+00 0.520E+00 -.423E-04 0.379E-03 -.463E-03
0.689E+02 -.187E+03 -.242E+02 -.685E+02 0.188E+03 0.249E+02 0.125E+01 -.874E+00 0.906E+00 -.269E-04 0.650E-03 -.908E-03
0.459E+02 -.430E+02 0.567E+02 -.444E+02 0.320E+02 -.631E+02 0.187E+01 0.230E+01 0.280E+01 0.863E-04 0.320E-03 -.102E-02
0.125E+03 -.266E+03 -.381E+02 -.128E+03 0.269E+03 0.385E+02 0.112E+01 -.150E+01 0.215E+00 0.424E-04 0.108E-02 -.104E-02
0.130E+03 -.203E+03 -.121E+03 -.131E+03 0.203E+03 0.121E+03 -.104E+01 -.158E+01 -.866E+00 0.960E-04 0.830E-03 -.738E-03
0.428E+02 -.523E+01 -.187E+03 -.424E+02 0.355E+01 0.188E+03 0.550E+00 0.130E+01 -.222E+00 -.120E-04 0.534E-03 -.490E-03
-.917E+01 0.431E+02 -.152E+03 0.104E+02 -.458E+02 0.152E+03 -.852E+00 0.990E+00 -.180E+00 -.131E-04 0.391E-03 -.344E-03
0.613E+02 -.112E+03 -.184E+03 -.707E+02 0.130E+03 0.197E+03 -.143E+01 -.216E+01 -.305E+01 -.240E-03 0.477E-03 -.337E-03
0.745E+02 -.190E+03 -.165E+03 -.692E+02 0.191E+03 0.170E+03 -.297E+01 -.164E+01 -.361E+01 0.277E-03 0.683E-03 -.489E-03
0.740E+02 -.146E+03 -.835E+02 -.759E+02 0.143E+03 0.799E+02 0.851E+00 0.385E+01 0.393E+01 0.118E-03 0.250E-03 0.845E-04
0.228E+03 -.191E+03 -.151E+03 -.229E+03 0.191E+03 0.153E+03 0.861E+00 -.561E+00 -.152E+01 0.225E-03 0.746E-04 -.672E-04
0.282E+03 -.146E+03 -.116E+03 -.285E+03 0.148E+03 0.117E+03 0.724E+00 -.169E+01 0.224E+00 0.277E-03 -.480E-04 -.606E-04
0.110E+03 -.635E+02 -.944E+02 -.106E+03 0.655E+02 0.101E+03 -.183E+01 -.183E+01 -.581E+01 0.109E-03 -.733E-04 0.144E-03
-.910E+02 -.102E+03 0.948E+01 0.925E+02 0.992E+02 -.257E+01 -.773E+01 0.614E+01 -.287E+01 0.387E-04 -.109E-03 0.165E-03
-.107E+03 -.163E+03 0.775E+02 0.110E+03 0.164E+03 -.796E+02 -.126E+01 -.353E+01 0.191E+01 0.554E-04 0.131E-03 0.896E-04
-.498E+01 0.230E+02 -.713E+01 0.566E+01 -.231E+02 0.307E+01 0.111E+01 0.276E+00 0.380E+01 0.117E-03 -.265E-03 0.315E-03
0.172E+03 -.594E+02 -.446E+02 -.176E+03 0.592E+02 0.446E+02 0.122E+01 -.535E+00 -.135E+01 0.450E-04 -.253E-03 0.218E-03
0.166E+02 -.172E+03 -.106E+02 -.187E+02 0.173E+03 0.106E+02 -.101E+00 -.715E+00 0.140E+01 0.526E-04 -.304E-03 0.329E-03
-.155E+03 -.148E+03 0.618E+02 0.157E+03 0.148E+03 -.565E+02 -.126E+01 -.347E+00 -.468E+01 0.929E-04 -.372E-03 0.181E-03
-.291E+03 -.765E+02 0.123E+03 0.295E+03 0.775E+02 -.126E+03 -.189E+01 -.489E+00 -.293E+00 0.128E-03 -.340E-03 0.328E-03
-.213E+03 -.202E+01 0.108E+03 0.216E+03 0.315E+01 -.107E+03 -.108E+01 -.377E+00 -.198E+00 0.187E-03 -.265E-03 0.302E-03
-.239E+03 0.877E+02 0.154E+02 0.242E+03 -.951E+02 -.997E+01 -.590E+01 0.643E+01 0.584E+01 0.237E-03 -.245E-03 0.554E-04
-.141E+03 0.829E+02 0.109E+03 0.138E+03 -.839E+02 -.119E+03 0.450E+01 0.867E+00 0.140E+01 0.262E-03 -.269E-03 -.170E-03
-.126E+03 -.427E+02 -.198E+02 0.128E+03 0.454E+02 0.174E+02 -.978E+00 -.173E+01 0.234E+01 0.502E-04 -.191E-03 -.248E-03
-.103E+03 -.466E+02 0.552E+01 0.102E+03 0.447E+02 -.914E+01 0.323E-01 0.183E+01 0.405E+01 -.200E-04 -.312E-03 -.117E-03
-.109E+03 -.306E+02 -.945E+02 0.111E+03 0.325E+02 0.946E+02 -.339E+01 -.242E+01 0.265E+01 0.217E-04 -.761E-04 -.342E-03
-.540E+02 0.879E+02 -.121E+03 0.546E+02 -.888E+02 0.124E+03 -.258E+01 -.144E+01 -.401E+01 0.176E-03 -.155E-03 -.210E-03
-.294E+02 0.178E+03 -.234E+01 0.296E+02 -.177E+03 0.594E+00 0.181E+01 0.107E+01 -.601E+00 0.487E-03 -.230E-03 -.142E-03
-.902E+02 0.236E+03 0.799E+01 0.878E+02 -.242E+03 -.554E+01 0.613E+00 0.390E+01 0.184E+01 0.497E-03 -.340E-03 -.917E-04
-.497E+02 0.150E+03 -.571E+02 0.565E+02 -.142E+03 0.617E+02 -.131E+01 -.186E+01 -.253E+01 0.689E-03 -.101E-03 -.116E-03
0.153E+02 0.136E+03 -.547E+02 -.107E+02 -.132E+03 0.566E+02 0.144E+01 0.159E+01 -.737E+01 0.106E-03 -.810E-04 -.254E-03
-.723E+02 0.281E+03 -.509E+02 0.728E+02 -.285E+03 0.453E+02 0.114E+01 0.459E+01 0.437E+01 0.257E-03 0.702E-04 0.482E-04
0.681E+02 0.244E+03 -.100E+03 -.713E+02 -.245E+03 0.101E+03 0.304E+01 0.563E+00 -.729E+00 0.285E-03 0.149E-03 -.107E-03
0.181E+02 0.218E+03 -.846E+02 -.190E+02 -.219E+03 0.850E+02 0.245E+01 0.993E+00 0.747E+00 -.448E-04 0.255E-03 0.144E-04
-.173E+03 0.213E+03 -.410E+02 0.174E+03 -.212E+03 0.473E+02 -.148E+01 -.144E+01 -.712E+01 -.144E-03 0.415E-03 0.325E-03
-.315E+03 0.214E+03 0.105E+03 0.317E+03 -.213E+03 -.108E+03 -.228E+01 -.261E+00 0.202E+01 -.165E-03 0.417E-03 0.180E-03
-.180E+03 0.300E+03 0.337E+01 0.181E+03 -.304E+03 -.197E+01 0.326E+00 0.557E+01 -.107E+01 -.471E-04 0.232E-03 0.205E-03
-.732E+02 0.200E+03 -.742E+02 0.639E+02 -.207E+03 0.851E+02 0.394E+01 -.129E+01 0.782E+01 -.490E-04 -.869E-05 0.250E-03
0.271E+02 0.981E+02 -.173E+03 -.273E+02 -.986E+02 0.175E+03 0.225E+01 0.194E+01 -.354E+01 0.429E-04 -.650E-04 0.288E-03
0.153E+02 -.114E+03 -.185E+03 -.154E+02 0.117E+03 0.188E+03 -.156E+00 -.498E+01 -.418E+01 -.471E-04 -.199E-03 0.426E-03
0.175E+02 -.966E+02 -.871E+02 -.156E+02 0.997E+02 0.912E+02 -.218E+01 -.340E+01 -.347E+01 -.113E-03 -.316E-03 0.256E-03
-.634E+02 -.153E+03 0.622E+01 0.624E+02 0.164E+03 -.555E+01 0.120E+01 -.988E+01 -.140E+01 0.301E-03 -.182E-03 0.166E-03
-.230E+03 0.473E+02 -.966E+01 0.240E+03 -.376E+02 0.414E+01 -.485E+01 -.604E+00 -.121E+02 0.183E-03 -.816E-04 0.169E-03
0.414E+02 -.644E+02 0.691E+02 -.442E+02 0.682E+02 -.711E+02 0.457E+01 -.593E+00 0.211E+01 0.177E-04 -.587E-04 0.810E-04
0.978E+02 -.762E+02 0.363E+02 -.973E+02 0.771E+02 -.360E+02 0.145E+01 -.228E+01 0.975E+00 -.145E-03 -.149E-04 0.105E-03
0.262E+03 0.919E+02 -.242E+02 -.265E+03 -.922E+02 0.241E+02 0.203E+01 -.180E+00 0.122E+01 -.271E-03 -.452E-04 0.256E-03
0.234E+03 0.745E+02 0.582E+01 -.239E+03 -.750E+02 -.531E+01 0.336E+01 -.341E+01 0.340E+01 -.291E-03 -.244E-03 0.455E-03
0.287E+03 0.193E+03 -.117E+03 -.289E+03 -.195E+03 0.120E+03 0.258E+01 0.198E+01 -.177E+01 -.171E-03 -.221E-03 0.286E-03
0.156E+03 0.148E+03 -.834E+02 -.158E+03 -.149E+03 0.842E+02 -.446E+00 0.111E+00 -.747E+00 -.193E-03 -.154E-04 0.790E-04
0.535E+02 0.156E+01 0.302E+02 -.527E+02 0.676E+00 -.320E+02 0.402E+00 -.126E+00 -.173E+00 -.257E-03 0.168E-03 0.282E-04
0.351E+02 -.112E+03 0.120E+03 -.343E+02 0.115E+03 -.123E+03 -.213E+01 -.230E+01 0.259E+01 -.166E-03 0.164E-03 0.752E-04
-.488E+02 0.694E+02 0.735E+01 0.511E+02 -.727E+02 0.182E+01 -.196E+01 -.751E+00 -.275E+01 -.383E-03 0.202E-03 -.596E-04
-.234E+02 0.171E+03 -.734E+02 0.345E+02 -.163E+03 0.753E+02 -.246E+01 -.651E+00 -.320E+01 -.245E-03 -.953E-04 -.115E-03
-.109E+03 0.160E+03 0.640E+02 0.106E+03 -.161E+03 -.658E+02 0.500E+01 -.505E+00 0.415E+01 -.383E-03 0.108E-03 -.190E-03
-.119E+03 0.354E+03 -.513E+02 0.119E+03 -.356E+03 0.525E+02 -.784E-02 0.361E+01 -.250E+01 -.405E-03 -.225E-03 -.117E-04
-.162E+03 0.338E+03 -.949E+01 0.162E+03 -.343E+03 0.137E+02 0.128E+01 0.518E+00 0.271E+01 -.280E-03 -.182E-03 0.205E-04
-.199E+03 0.781E+02 0.673E+02 0.201E+03 -.740E+02 -.665E+02 -.242E+01 -.340E+01 -.884E+01 -.119E-03 0.746E-04 -.122E-03
-.278E+03 -.946E+01 0.253E+03 0.281E+03 0.943E+01 -.256E+03 -.238E+01 0.210E+01 0.451E+01 -.264E-04 0.190E-03 -.261E-03
-.219E+03 -.117E+02 0.150E+03 0.221E+03 0.145E+02 -.151E+03 -.446E+00 -.161E+01 -.241E+00 -.238E-03 0.220E-03 -.275E-03
-.216E+02 -.109E+03 0.314E+02 0.184E+02 0.111E+03 -.331E+02 0.119E+01 -.335E+00 0.301E+01 0.101E-03 -.256E-03 0.365E-03
-.256E+03 -.700E+02 0.125E+03 0.258E+03 0.698E+02 -.126E+03 0.220E+00 0.318E-01 0.979E+00 0.250E-03 -.350E-03 0.397E-03
-.194E+03 -.725E+02 0.157E+03 0.194E+03 0.741E+02 -.160E+03 -.384E+01 -.130E+01 0.192E+01 0.401E-04 -.384E-03 0.559E-03
-.220E+02 -.765E+01 0.566E+02 0.260E+02 0.612E+01 -.542E+02 -.107E+01 0.451E+01 -.511E+01 -.394E-04 -.244E-03 0.479E-03
0.218E+03 -.608E+02 -.784E+01 -.223E+03 0.616E+02 0.696E+01 0.191E+01 -.183E+00 0.516E+00 0.366E-04 -.231E-03 0.346E-03
0.212E+03 -.786E+02 -.361E+02 -.214E+03 0.764E+02 0.390E+02 0.474E+01 0.187E+01 -.200E+00 0.623E-04 -.277E-03 0.337E-03
-.251E+02 -.337E+02 0.181E+03 0.813E+01 0.399E+02 -.184E+03 0.116E+01 -.244E+01 0.164E+01 -.477E-03 0.139E-03 0.247E-03
-.148E+03 0.264E+02 0.208E+03 0.150E+03 -.276E+02 -.207E+03 -.598E+00 -.585E+00 -.756E-01 -.246E-03 0.387E-03 -.141E-04
0.435E+02 0.119E+03 0.168E+03 -.442E+02 -.122E+03 -.166E+03 0.135E+01 0.589E+00 -.245E+00 -.192E-03 0.320E-03 0.203E-03
0.446E+02 0.751E+01 0.123E+03 -.385E+02 0.179E+01 -.131E+03 0.145E+01 -.222E+01 0.163E+01 -.100E-03 0.165E-03 0.250E-03
0.115E+03 0.140E+03 0.177E+03 -.120E+03 -.141E+03 -.177E+03 0.256E+01 0.127E+01 -.938E+00 -.149E-03 0.305E-03 0.261E-03
0.388E+02 0.136E+03 0.181E+03 -.414E+02 -.136E+03 -.182E+03 0.458E+00 0.884E+00 -.446E+00 0.412E-04 0.293E-03 0.223E-03
-.173E+03 0.872E+02 0.171E+03 0.175E+03 -.858E+02 -.172E+03 -.827E+00 -.461E-01 -.276E+00 0.178E-03 0.282E-03 -.127E-03
-.264E+03 -.137E+01 0.186E+03 0.268E+03 0.263E+01 -.187E+03 -.194E+01 -.153E+00 0.147E+00 -.129E-04 0.428E-03 -.413E-03
-.909E+02 0.251E+03 0.122E+03 0.838E+02 -.260E+03 -.117E+03 -.834E-01 0.239E+01 -.199E+01 0.406E-03 0.214E-04 -.888E-04
-.227E+02 0.206E+03 0.140E+03 0.339E+02 -.210E+03 -.137E+03 -.164E+01 0.247E+01 -.216E+01 -.619E-05 0.237E-03 0.421E-03
0.265E+02 0.278E+03 0.182E+03 -.295E+02 -.276E+03 -.184E+03 0.250E+01 -.376E+01 0.266E+01 0.165E-03 0.751E-04 0.328E-03
0.204E+03 0.329E+03 0.180E+03 -.208E+03 -.331E+03 -.179E+03 0.226E+01 0.195E+01 -.167E+01 -.107E-03 0.916E-04 0.433E-03
0.219E+03 0.299E+03 0.199E+03 -.221E+03 -.301E+03 -.200E+03 0.225E+01 0.637E+00 0.403E-01 -.211E-04 0.918E-04 0.331E-03
0.460E+02 0.179E+03 0.178E+03 -.438E+02 -.185E+03 -.175E+03 -.194E+01 0.610E+01 -.341E+01 0.190E-03 -.181E-04 0.305E-03
-.126E+03 0.434E+02 0.205E+03 0.128E+03 -.420E+02 -.207E+03 -.288E+01 -.278E+01 0.168E+01 0.277E-03 0.777E-04 0.777E-04
-.810E+02 0.179E+03 0.179E+03 0.840E+02 -.178E+03 -.178E+03 -.128E+01 -.437E+00 -.153E+01 0.300E-03 -.919E-05 0.123E-03
0.484E+02 0.175E+02 0.141E+03 -.483E+02 -.193E+02 -.148E+03 -.587E-01 0.213E+01 0.842E+01 0.198E-03 0.214E-03 -.234E-03
0.790E+02 -.117E+03 0.111E+03 -.813E+02 0.120E+03 -.112E+03 0.242E+01 -.294E+01 -.215E-01 0.523E-04 0.216E-03 -.230E-03
0.116E+03 -.114E+03 0.119E+03 -.116E+03 0.115E+03 -.120E+03 0.588E+00 -.422E+00 0.883E+00 -.536E-05 0.135E-03 -.395E-03
0.680E+02 0.496E+01 0.706E+02 -.682E+02 -.508E+01 -.724E+02 0.271E+00 -.107E+00 0.767E+00 0.140E-03 0.410E-04 -.473E-03
0.239E+02 0.161E+03 0.150E+02 -.234E+02 -.162E+03 -.161E+02 -.378E+00 0.776E+00 0.112E+01 0.325E-03 0.148E-03 -.406E-03
0.765E+01 0.177E+03 0.151E+02 -.602E+01 -.179E+03 -.147E+02 -.212E+01 0.232E+01 -.111E+01 0.335E-03 0.273E-03 -.214E-03
0.125E+03 0.227E+03 -.265E+03 -.125E+03 -.233E+03 0.265E+03 0.297E+01 0.363E+01 0.299E+00 -.199E-03 -.283E-03 -.296E-03
0.126E+03 -.186E+03 -.237E+03 -.103E+03 0.181E+03 0.245E+03 -.192E+02 0.746E+01 -.110E+02 -.479E-03 -.591E-05 0.445E-03
-.168E+03 -.179E+03 0.503E+02 0.171E+03 0.176E+03 -.461E+02 -.426E+01 0.166E+01 -.275E+00 -.618E-03 0.186E-03 0.143E-03
-.475E+02 -.182E+03 -.773E+02 0.457E+02 0.181E+03 0.710E+02 -.426E+00 0.327E+01 0.467E+01 -.158E-03 -.168E-03 0.814E-03
0.357E+02 -.110E+03 -.484E+02 -.346E+02 0.111E+03 0.503E+02 -.611E-01 -.216E+01 -.180E+01 0.770E-04 0.188E-03 -.532E-03
0.153E+03 -.112E+03 -.108E+03 -.155E+03 0.106E+03 0.108E+03 0.208E+01 0.436E+01 -.290E+01 0.130E-04 0.497E-03 -.346E-03
-.195E+03 -.183E+03 0.119E+02 0.191E+03 0.196E+03 -.164E+02 0.734E+01 -.110E+02 0.294E+01 0.947E-04 -.384E-03 0.146E-03
-.562E+00 0.212E+03 -.623E+02 -.326E+01 -.206E+03 0.609E+02 0.303E+01 -.678E+01 0.521E+01 0.461E-03 0.134E-04 -.203E-03
0.639E+02 0.548E+02 -.113E+01 -.602E+02 -.662E+02 -.158E+01 -.471E+01 0.132E+02 0.329E+01 -.803E-04 -.200E-03 0.206E-03
-.196E+02 0.242E+03 0.709E+02 0.171E+02 -.248E+03 -.743E+02 -.173E+01 0.493E+01 0.178E+00 -.501E-03 0.240E-03 -.130E-03
-.275E+02 0.583E+02 0.102E+03 0.291E+02 -.594E+02 -.984E+02 -.697E-01 -.238E+01 -.108E+01 -.257E-03 0.116E-04 0.491E-03
-.233E+02 0.250E+03 0.240E+03 0.230E+02 -.247E+03 -.241E+03 -.108E+00 -.831E+00 -.869E+00 0.283E-03 0.133E-03 0.372E-03
-.292E+03 -.396E+03 0.826E+02 0.334E+03 0.398E+03 -.848E+02 -.414E+02 -.223E+01 0.308E+01 -.218E-03 -.359E-03 -.639E-04
-.164E+03 0.203E+03 -.388E+03 0.218E+03 -.229E+03 0.403E+03 -.509E+02 0.238E+02 -.143E+02 0.711E-04 -.680E-04 -.685E-03
0.363E+03 0.731E+02 -.255E+03 -.419E+03 -.624E+02 0.292E+03 0.493E+02 -.928E+01 -.324E+02 -.386E-03 -.283E-03 0.265E-03
0.129E+03 0.357E+03 0.446E+02 -.124E+03 -.388E+03 -.803E+02 -.519E+01 0.318E+02 0.373E+02 -.184E-03 -.334E-03 0.521E-03
0.496E+03 -.156E+03 -.918E+02 -.551E+03 0.179E+03 0.898E+02 0.508E+02 -.207E+02 0.177E+01 -.237E-03 0.725E-04 0.457E-03
0.119E+03 0.220E+02 -.823E+02 -.116E+03 0.152E+02 0.827E+02 -.240E+01 -.376E+02 -.415E+00 -.209E-03 0.348E-03 -.286E-04
-.317E+03 -.128E+03 0.284E+03 0.382E+03 0.135E+03 -.330E+03 -.525E+02 -.545E+01 0.362E+02 -.333E-03 -.237E-03 -.881E-04
-.373E+02 -.396E+03 -.185E+03 0.219E+02 0.398E+03 0.250E+03 0.136E+02 -.117E+01 -.580E+02 -.691E-03 0.972E-03 0.106E-03
-.364E+03 -.356E+03 0.220E+03 0.394E+03 0.399E+03 -.279E+03 -.263E+02 -.352E+02 0.480E+02 -.631E-03 -.502E-03 0.814E-03
0.333E+03 -.142E+03 -.395E+03 -.384E+03 0.121E+03 0.439E+03 0.442E+02 0.190E+02 -.386E+02 0.637E-03 -.266E-04 0.600E-03
0.313E+03 0.103E+03 -.366E+02 -.340E+03 -.135E+03 0.313E+02 0.275E+02 0.322E+02 0.418E+01 0.492E-03 -.214E-03 0.408E-04
-.101E+03 0.584E+02 -.189E+03 0.153E+03 -.105E+03 0.203E+03 -.449E+02 0.402E+02 -.121E+02 -.235E-03 0.801E-04 0.156E-03
0.205E+03 -.392E+03 -.234E+02 -.237E+03 0.455E+03 0.436E+02 0.274E+02 -.532E+02 -.172E+02 0.174E-03 0.803E-03 -.208E-02
-.149E+03 0.165E+03 -.345E+02 0.195E+03 -.231E+03 -.100E+01 -.354E+02 0.506E+02 0.270E+02 -.239E-03 0.326E-03 -.476E-03
0.373E+03 -.468E+03 -.996E+02 -.421E+03 0.505E+03 0.871E+02 0.447E+02 -.348E+02 0.120E+02 0.901E-03 0.144E-02 -.507E-03
-.425E+03 0.305E+03 0.111E+03 0.452E+03 -.315E+03 -.143E+03 -.290E+02 0.914E+01 0.309E+02 -.277E-03 0.469E-03 0.126E-03
-.210E+03 0.252E+03 0.156E+03 0.206E+03 -.287E+03 -.183E+03 0.415E+01 0.355E+02 0.271E+02 0.471E-03 -.346E-03 0.227E-03
-.306E+03 -.223E+03 -.135E+03 0.345E+03 0.257E+03 0.151E+03 -.397E+02 -.347E+02 -.167E+02 0.574E-04 -.480E-03 -.221E-03
0.135E+03 0.564E+03 -.457E+02 -.180E+03 -.615E+03 0.416E+02 0.399E+02 0.456E+02 0.285E+01 0.124E-02 -.162E-03 -.236E-03
-.103E+03 -.231E+02 -.153E+03 0.125E+03 0.495E+02 0.152E+03 -.240E+02 -.314E+02 -.382E+00 -.475E-04 0.104E-03 -.395E-03
-.303E+03 0.118E+03 0.271E+03 0.294E+03 -.103E+03 -.300E+03 0.929E+01 -.150E+02 0.317E+02 -.790E-04 -.860E-04 0.175E-03
-.297E+03 -.374E+03 0.193E+03 0.331E+03 0.401E+03 -.205E+03 -.361E+02 -.280E+02 0.141E+02 0.169E-03 -.781E-04 -.220E-03
0.552E+03 0.346E+03 -.667E+02 -.571E+03 -.379E+03 0.929E+02 0.189E+02 0.362E+02 -.288E+02 -.655E-03 -.395E-03 0.657E-03
-.170E+03 -.169E+03 0.346E+03 0.188E+03 0.214E+03 -.389E+03 -.159E+02 -.404E+02 0.390E+02 -.626E-03 0.282E-03 -.153E-03
0.201E+03 0.511E+03 -.220E+03 -.255E+03 -.554E+03 0.239E+03 0.465E+02 0.371E+02 -.169E+02 -.556E-03 -.951E-03 -.219E-03
0.211E+02 -.106E+03 0.233E+03 -.292E+02 0.145E+03 -.221E+03 0.777E+01 -.392E+02 -.127E+02 0.262E-03 0.210E-03 0.507E-04
-.474E+03 -.203E+02 0.294E+03 0.554E+03 0.164E+02 -.305E+03 -.645E+02 0.236E+01 0.968E+01 -.563E-03 0.446E-04 0.301E-03
0.422E+03 0.199E+03 -.917E+02 -.481E+03 -.232E+03 0.119E+03 0.510E+02 0.279E+02 -.232E+02 -.207E-03 0.811E-04 0.375E-03
-.567E+03 0.230E+03 0.267E+03 0.628E+03 -.199E+03 -.284E+03 -.538E+02 -.265E+02 0.137E+02 0.112E-02 -.242E-03 -.608E-03
0.435E+03 0.280E+03 0.258E+03 -.506E+03 -.287E+03 -.260E+03 0.621E+02 0.639E+01 0.775E+00 -.490E-03 0.346E-03 0.769E-03
0.826E+02 -.135E+02 -.157E+02 -.902E+02 0.168E+02 0.178E+02 0.589E+01 -.273E+01 -.147E+01 0.119E-04 0.109E-03 -.880E-04
-.363E+02 0.235E+02 -.132E+02 0.418E+02 -.258E+02 0.113E+02 -.513E+01 0.230E+01 0.237E+01 -.495E-05 0.224E-04 -.158E-04
0.107E+03 -.661E+01 -.261E+02 -.111E+03 0.496E+01 0.263E+02 0.504E+01 0.214E+01 0.929E+00 -.245E-04 -.140E-04 0.125E-03
0.641E+02 -.371E+02 0.594E+01 -.678E+02 0.382E+02 -.895E+01 0.396E+01 -.110E+01 0.405E+01 -.538E-04 0.267E-04 0.360E-04
-.698E+02 -.684E+02 0.731E+01 0.724E+02 0.690E+02 -.776E+01 -.476E+01 -.272E-01 0.838E+00 -.282E-04 -.722E-04 0.122E-04
-.235E+02 -.561E+02 -.553E+02 0.264E+02 0.560E+02 0.582E+02 -.407E+01 0.179E+01 -.281E+01 -.415E-04 -.219E-04 0.960E-04
-.678E+02 -.355E+02 0.372E+02 0.724E+02 0.347E+02 -.389E+02 -.506E+01 0.899E+00 0.192E+01 0.788E-05 -.562E-04 -.463E-04
-.446E+02 -.299E+02 0.689E+02 0.463E+02 0.304E+02 -.751E+02 -.121E+01 -.521E+00 0.589E+01 -.642E-04 -.221E-04 -.405E-04
0.152E+02 -.479E+02 -.249E+02 -.212E+02 0.487E+02 0.269E+02 0.586E+01 -.431E+00 -.221E+01 -.125E-03 0.919E-04 -.341E-04
0.103E+02 -.422E+02 -.390E+02 -.121E+02 0.421E+02 0.454E+02 0.136E+01 0.466E+00 -.612E+01 -.954E-04 0.256E-04 0.233E-05
0.381E+02 -.639E+02 -.388E+02 -.426E+02 0.629E+02 0.446E+02 0.425E+01 0.127E+01 -.488E+01 0.296E-04 0.133E-03 0.121E-03
-.541E+02 -.326E+02 0.604E+02 0.582E+02 0.347E+02 -.665E+02 -.369E+01 -.160E+01 0.490E+01 0.776E-04 -.130E-03 0.132E-03
0.479E+02 0.251E+02 -.838E+02 -.481E+02 -.291E+02 0.883E+02 0.546E+00 0.401E+01 -.449E+01 0.398E-04 -.173E-04 0.186E-04
0.682E+02 0.459E+02 -.686E+02 -.742E+02 -.480E+02 0.718E+02 0.538E+01 0.140E+01 -.298E+01 -.304E-04 0.191E-04 -.385E-04
-.203E+02 -.239E+02 0.232E+02 0.203E+02 0.262E+02 -.259E+02 0.313E+00 -.214E+01 0.462E+01 -.497E-04 0.752E-04 0.185E-04
-.809E+02 -.381E+02 0.263E+02 0.869E+02 0.394E+02 -.302E+02 -.491E+01 -.354E+00 0.404E+01 -.129E-03 0.592E-04 0.164E-04
0.717E+02 -.245E+02 0.183E+00 -.722E+02 0.289E+02 0.539E+00 0.721E+00 -.538E+01 -.934E+00 0.235E-04 0.591E-04 -.429E-04
0.732E+02 -.467E+02 0.120E+02 -.783E+02 0.501E+02 -.137E+02 0.495E+01 -.319E+01 0.154E+01 0.779E-04 0.916E-04 -.146E-03
-.597E+01 0.547E+02 -.837E+01 0.724E+01 -.619E+02 0.647E+01 -.159E+01 0.608E+01 0.145E+01 -.607E-04 -.317E-05 0.442E-04
0.622E+01 0.587E+02 -.312E+02 -.117E+01 -.624E+02 0.337E+02 -.510E+01 0.254E+01 -.231E+01 -.664E-04 0.407E-04 0.276E-04
0.444E+02 -.817E+02 0.117E+01 -.475E+02 0.857E+02 -.102E+01 0.352E+01 -.428E+01 -.314E+00 0.685E-04 0.260E-03 -.319E-03
-.147E+02 0.321E+02 -.301E+02 0.175E+02 -.357E+02 0.298E+02 -.368E+01 0.384E+01 0.825E+00 -.392E-04 0.828E-04 -.386E-04
0.770E+02 -.666E+02 -.554E+02 -.807E+02 0.702E+02 0.595E+02 0.327E+01 -.358E+01 -.371E+01 0.126E-03 0.194E-05 -.637E-04
0.964E+02 -.316E+02 -.208E+02 -.100E+03 0.316E+02 0.211E+02 0.494E+01 0.497E+00 0.142E+00 0.115E-03 -.237E-05 -.205E-04
-.721E+02 -.153E+02 0.578E+02 0.815E+02 0.107E+02 -.690E+02 -.461E+01 0.157E+01 0.735E+01 0.438E-04 -.518E-04 0.258E-04
-.700E+02 -.259E+02 0.306E+02 0.727E+02 0.261E+02 -.310E+02 -.479E+01 0.191E+00 0.484E+00 -.839E-05 0.235E-04 0.345E-05
0.663E+02 -.122E+02 -.442E+02 -.672E+02 0.126E+02 0.445E+02 0.349E+01 0.136E+01 -.163E+01 0.380E-04 -.450E-04 0.509E-05
0.316E+02 -.414E+02 -.738E+01 -.390E+02 0.395E+02 0.418E+01 0.577E+01 0.207E+01 0.246E+01 0.267E-04 -.616E-04 0.951E-04
-.951E+02 -.256E+02 0.277E+02 0.980E+02 0.265E+02 -.289E+02 -.413E+01 -.194E+01 0.202E+01 0.403E-04 -.106E-03 0.105E-03
-.107E+03 -.892E+01 0.381E+02 0.113E+03 0.987E+01 -.353E+02 -.595E+01 -.980E+00 -.213E+01 0.594E-04 -.560E-04 0.729E-04
-.370E+02 -.239E+02 -.384E+02 0.430E+02 0.293E+02 0.374E+02 -.490E+01 -.446E+01 0.789E-01 -.458E-05 0.252E-04 -.102E-03
0.185E+01 0.980E+02 0.341E+02 -.592E+01 -.103E+03 -.341E+02 0.448E+01 0.418E+01 0.659E+00 0.169E-03 -.660E-04 0.621E-05
0.479E+02 0.571E+02 -.327E+02 -.531E+02 -.581E+02 0.366E+02 0.482E+01 0.771E+00 -.387E+01 0.108E-03 0.204E-04 -.518E-04
0.328E+02 0.604E+02 -.209E+02 -.392E+02 -.649E+02 0.184E+02 0.538E+01 0.323E+01 0.230E+01 -.731E-05 0.565E-04 -.977E-05
-.102E+03 0.244E+02 0.592E+02 0.105E+03 -.234E+02 -.615E+02 -.351E+01 -.226E+01 0.302E+01 -.130E-04 0.102E-03 0.396E-04
-.996E+02 0.933E+02 0.134E+02 0.105E+03 -.958E+02 -.121E+02 -.533E+01 -.715E-01 -.780E+00 -.351E-04 0.627E-04 0.554E-04
0.192E+02 0.129E+02 -.737E+02 -.195E+02 -.132E+02 0.777E+02 -.684E-02 0.142E+00 -.537E+01 0.403E-04 -.970E-05 0.179E-05
0.289E+02 -.609E+02 -.835E+02 -.309E+02 0.643E+02 0.864E+02 0.305E+01 -.307E+01 -.326E+01 -.349E-04 -.316E-04 0.523E-04
-.282E+02 -.794E+02 0.346E+02 0.284E+02 0.819E+02 -.363E+02 -.628E+00 -.373E+01 0.328E+01 0.513E-04 -.358E-04 -.320E-05
-.126E+03 0.359E+02 0.112E+02 0.128E+03 -.361E+02 -.106E+02 -.433E+01 -.753E-01 0.137E+01 0.331E-04 -.370E-04 0.102E-04
0.857E+02 0.665E+02 -.472E+02 -.891E+02 -.702E+02 0.509E+02 0.330E+01 0.324E+01 -.383E+01 -.363E-04 -.110E-03 0.765E-04
-.276E+02 -.599E+02 0.503E+02 0.315E+02 0.655E+02 -.539E+02 -.348E+01 -.496E+01 0.270E+01 -.376E-04 0.291E-04 0.609E-05
-.194E+00 0.109E+03 -.435E+02 -.934E+00 -.113E+03 0.484E+02 0.185E+01 0.320E+01 -.484E+01 -.109E-03 -.161E-03 0.801E-05
-.189E+02 0.120E+03 -.256E+02 0.145E+02 -.125E+03 0.266E+02 0.434E+01 0.453E+01 -.112E+01 -.280E-04 -.583E-04 0.385E-04
-.623E+02 -.470E+02 0.721E+02 0.626E+02 0.502E+02 -.749E+02 0.707E+00 -.440E+01 0.274E+01 0.345E-04 -.141E-04 -.179E-04
-.568E+02 -.441E+02 0.535E+02 0.605E+02 0.484E+02 -.531E+02 -.326E+01 -.486E+01 0.132E+00 -.756E-04 0.458E-04 -.772E-04
-.101E+03 -.720E+01 0.468E+02 0.103E+03 0.697E+01 -.468E+02 -.419E+01 0.155E+01 0.330E+00 0.825E-04 -.902E-04 0.867E-04
-.921E+02 -.217E+02 0.438E+02 0.974E+02 0.261E+02 -.471E+02 -.497E+01 -.364E+01 0.210E+01 0.280E-04 -.125E-03 0.160E-03
0.941E+02 -.470E+01 -.297E+02 -.980E+02 0.569E+01 0.292E+02 0.525E+01 -.431E+00 -.690E+00 0.415E-05 -.501E-04 0.676E-04
0.101E+03 -.115E+02 -.244E+02 -.105E+03 0.924E+01 0.264E+02 0.342E+01 0.389E+01 -.248E+01 0.626E-04 -.413E-04 0.428E-04
0.554E+02 0.414E+02 0.331E+02 -.624E+02 -.431E+02 -.322E+02 0.612E+01 0.131E+01 -.129E+01 -.591E-04 0.596E-04 0.761E-04
-.974E+02 -.203E+02 0.326E+02 0.102E+03 0.220E+02 -.329E+02 -.500E+01 -.221E+01 0.567E-01 0.146E-04 0.120E-03 -.211E-03
0.874E+02 0.921E+02 0.337E+02 -.925E+02 -.971E+02 -.310E+02 0.417E+01 0.447E+01 -.242E+01 -.936E-04 0.162E-04 0.131E-03
0.896E+02 0.756E+02 0.471E+02 -.957E+02 -.756E+02 -.485E+02 0.592E+01 -.640E+00 0.921E+00 -.588E-04 -.166E-04 0.913E-04
-.494E+02 -.507E+02 0.548E+02 0.527E+02 0.547E+02 -.564E+02 -.332E+01 -.471E+01 0.153E+01 0.762E-04 0.673E-05 -.923E-05
-.628E+02 0.474E+02 0.432E+02 0.713E+02 -.479E+02 -.412E+02 -.715E+01 0.741E-01 -.160E+01 0.964E-04 -.448E-04 -.207E-05
0.124E+02 -.484E+02 0.364E+02 -.158E+02 0.528E+02 -.349E+02 0.369E+01 -.444E+01 -.117E+01 -.288E-04 0.624E-04 -.528E-04
0.418E+02 -.521E+02 0.449E+02 -.446E+02 0.551E+02 -.492E+02 0.271E+01 -.295E+01 0.422E+01 -.573E-04 0.330E-04 -.122E-03
-.871E+01 0.777E+02 -.464E+01 0.126E+02 -.837E+02 0.312E+01 -.357E+01 0.507E+01 0.840E+00 0.104E-03 0.302E-04 -.114E-03
-.134E+02 0.759E+02 -.829E+01 0.166E+02 -.793E+02 0.130E+02 -.290E+01 0.285E+01 -.466E+01 0.105E-03 0.679E-04 -.143E-04
0.939E+01 0.663E+02 -.921E+02 -.926E+01 -.706E+02 0.973E+02 -.695E+00 0.481E+01 -.526E+01 -.102E-03 -.151E-04 -.107E-03
0.115E+02 0.158E+01 0.206E+02 -.111E+02 -.307E+01 -.259E+02 -.615E+00 0.169E+01 0.532E+01 0.152E-04 -.767E-05 -.112E-03
-----------------------------------------------------------------------------------------------
0.183E+02 0.102E+02 -.506E+02 -.222E-12 0.621E-12 0.863E-12 -.183E+02 -.103E+02 0.506E+02 -.656E-02 0.754E-02 0.677E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.48036 3.42193 3.86046 -3.401971 2.631280 -0.636790
2.13312 4.48934 2.85926 2.572706 -0.274453 -0.663206
0.91075 4.98820 3.15017 -1.637555 -1.310046 2.430982
0.38471 4.20212 4.38569 4.022352 0.503434 -4.260688
0.31273 6.02860 2.53581 1.674670 1.724675 -2.981277
1.06628 6.60387 1.44531 -0.609854 1.423434 -0.249147
2.26831 6.03492 1.08298 1.381955 1.336576 -1.558739
2.88855 5.05870 1.81420 -0.517423 -0.799086 0.705949
3.15654 6.57525 -0.12937 -2.076007 -4.335556 1.715072
0.82319 8.01871 0.62095 0.642677 -3.559505 2.114525
2.20864 9.52499 13.92384 -2.202346 -0.985611 1.066867
1.27778 9.94579 12.97582 0.258349 0.784072 -1.384468
1.74959 10.68150 11.78838 -1.781841 0.411371 1.502950
2.98297 11.32159 11.65579 -0.030628 0.667054 -1.878192
3.96446 10.91035 12.51921 1.319735 -1.752062 2.269325
3.53334 9.97061 13.64953 3.233612 0.797623 -0.636136
2.47020 12.35737 9.39785 -0.804057 0.244982 0.249810
2.74450 12.47962 8.02002 1.214384 -0.169951 -0.134755
1.74323 12.81441 7.08205 1.031611 0.047378 -0.399109
0.43122 13.01933 7.42844 -0.556760 0.601621 -1.065172
0.18790 12.86218 8.78875 -1.278667 0.631161 -0.141924
1.13655 12.60779 9.73343 1.215177 0.015619 -0.258737
14.09199 13.78251 5.11415 -12.187084 -0.828834 6.095512
12.54496 14.09335 4.66255 3.144483 -1.548112 2.919064
11.77783 13.80413 5.74446 0.015452 -0.759574 2.488827
12.70611 13.41428 6.87605 2.354466 1.690746 -7.986560
10.37639 13.93106 5.79667 1.810201 -0.287833 0.981328
9.81652 14.32321 4.65060 -1.941134 0.464426 -0.794367
10.61235 -0.04739 3.61378 -1.804154 1.774338 -3.167145
11.98395 14.56657 3.56222 -0.555368 0.759506 -2.187273
9.66054 0.69985 2.55936 -2.735157 -8.221287 11.934601
8.29734 14.51101 4.34947 9.135302 2.067844 -4.429667
7.02133 1.07481 2.64213 2.391553 -0.067202 0.270202
5.82613 0.65419 3.15341 -1.815211 -0.487465 1.071803
4.60314 1.14717 2.69054 0.833805 0.149652 0.064709
4.60395 2.10337 1.70509 -1.755982 0.929267 0.061710
5.79798 2.64027 1.27477 0.303330 0.246684 -2.000424
7.00962 2.05582 1.64661 -0.744626 0.054680 0.889804
2.22643 2.17227 0.69764 0.815293 -0.035507 0.538436
1.14018 2.94473 0.26187 -0.298768 0.325523 0.064393
0.15122 2.29576 14.20255 0.173303 0.073080 0.158974
0.28669 0.95713 13.79330 -1.367072 0.205795 -0.519719
1.35760 0.23920 14.30977 -0.228136 -0.726136 0.180539
2.23730 0.80538 0.48299 0.071213 1.334721 0.387023
14.22152 13.73481 12.33335 -8.659355 6.010165 -2.726246
13.01197 13.46475 11.35438 0.269186 0.738054 1.156622
12.16257 14.56655 11.36335 1.622127 0.208831 1.626016
12.76776 0.88328 12.40399 3.288100 -8.639676 -3.596893
11.00366 14.59380 10.62012 -1.253904 1.833023 0.567388
10.72716 13.50085 9.84779 -2.003941 -1.375205 -1.378255
11.51607 12.37496 9.82874 0.943907 -0.383119 0.115846
12.69608 12.35352 10.59898 0.388351 -1.714612 -0.536205
11.22041 11.56662 8.51073 -10.777431 15.254448 10.419702
9.64547 13.28676 8.72764 2.311108 -0.637308 2.233180
9.32283 11.63719 6.78957 -1.064180 0.538862 0.330996
7.89502 11.48899 6.69660 -0.647539 -0.318039 0.170851
7.22472 10.65395 5.79044 -2.721240 -0.209068 1.068916
7.83998 9.79137 4.86741 2.829131 0.160626 0.766707
9.19697 10.36857 4.64466 -6.158852 3.210763 4.037326
9.88839 11.39027 5.55808 1.614177 -1.867160 -0.240403
7.56168 8.85897 2.38628 1.790866 0.146631 -0.256043
6.45252 8.78374 1.67852 -3.539510 -0.750352 -1.314891
6.63630 8.98421 0.23188 -2.252681 -0.187703 1.396303
7.67884 9.10811 14.04032 0.801909 -0.122779 0.576551
8.79172 9.34607 0.18168 1.576922 0.501616 -2.659154
8.66091 9.10150 1.50894 2.058990 0.754026 1.206872
7.50127 7.72610 11.71283 -2.284616 -0.930183 11.261446
7.54392 7.69749 10.50481 1.791297 -0.038975 -9.140596
8.54014 8.78798 10.37324 0.822347 0.924284 -0.128316
8.88471 9.45477 11.66010 -1.085415 -0.135536 0.435964
9.08424 8.97494 9.12060 -1.033726 -0.511341 2.740793
8.50827 8.20210 8.16295 -1.921936 -2.299702 -1.173560
7.52286 7.20706 8.19977 2.003580 1.271084 -2.351781
7.14538 6.88337 9.35568 -1.758117 -1.965634 4.288129
7.12164 6.61376 6.86984 5.434374 5.857698 2.063913
8.62492 8.27483 6.85028 6.007508 6.194773 -5.473636
8.06054 6.66722 4.61330 1.629559 0.968083 -1.262676
6.95683 6.03662 4.08470 -0.106843 -0.263024 0.030802
6.88671 5.68861 2.74677 1.543551 0.014629 1.121627
7.94689 5.97026 1.86512 -0.840435 -0.382460 -0.818612
9.11704 6.48940 2.26259 0.501808 0.227320 -0.972343
9.18813 6.84484 3.62557 1.570793 1.610956 0.334964
6.47114 6.28347 -0.05140 -5.325925 -8.938608 18.679319
5.27235 6.55260 0.74735 1.995754 1.458036 -2.054921
4.21540 7.51169 0.15941 -0.207706 -1.560145 -0.818762
4.22807 7.91665 13.20779 -0.260816 -0.260341 0.563609
5.57394 7.89870 12.78802 0.213695 0.673925 -0.732155
6.72187 6.89304 13.68824 5.402126 9.069153 -17.612964
3.33887 8.66789 11.00999 1.738192 3.233103 0.062295
1.89951 8.96899 10.53235 1.970494 -1.345131 1.275245
1.09698 8.06047 11.18309 -0.019113 -0.535506 1.123069
1.85749 7.37609 12.16999 -1.719186 -3.987713 3.906645
14.47773 7.79251 10.91076 0.185420 -0.315305 0.803801
14.11101 8.32641 9.71858 -2.551981 -1.250969 0.083615
0.17845 9.18850 9.02551 1.279988 2.114262 -1.935384
1.45877 9.55495 9.38628 -1.276865 0.347561 -0.492215
14.21132 9.52845 7.70721 0.430828 -4.090860 6.418094
12.91836 7.92935 8.89040 8.684702 6.514298 -1.363228
12.32784 8.57240 6.51556 1.368012 -1.726667 2.329161
11.44169 7.48491 6.50073 0.047428 1.776331 -1.352836
10.56646 7.55927 5.40541 2.121278 -5.026768 6.894605
10.55264 8.56161 4.62435 -0.563019 0.634298 -8.088546
11.60991 9.36811 4.35130 0.419467 2.074758 1.409382
12.40165 9.48276 5.46521 1.415278 1.275849 -0.634712
8.37197 10.86717 3.30863 -1.989652 1.404805 1.312456
9.32029 11.45399 2.55053 2.919729 -0.149890 -0.401967
8.98796 12.48427 1.77006 -3.562477 0.257589 -0.532781
7.51402 12.69274 1.69059 2.841807 2.976888 -2.697394
6.59004 11.94120 2.32599 -3.766557 0.604915 -0.362707
6.96030 10.92860 3.07373 2.533581 -0.337112 2.652172
7.96785 14.48621 0.06851 -15.833575 3.782413 -0.968491
7.01904 0.83528 14.03392 1.401038 -1.775860 0.508464
5.72785 0.41619 14.24104 0.621773 -1.914855 1.084828
5.68770 13.92191 0.62388 7.514791 7.077650 -7.011691
4.72098 1.14720 13.74534 -1.655671 0.411583 -0.836891
5.00121 2.31800 13.08765 -2.214161 1.105085 -1.328902
6.25946 2.77075 12.93467 0.890548 1.338884 -1.182944
7.33381 2.02131 13.41782 1.374761 1.111534 -0.776807
6.23301 4.12958 12.13300 -7.250711 -6.934429 3.285596
3.98732 3.35669 12.43743 9.586916 -1.290139 1.206373
4.21105 5.42467 11.03020 -0.477286 -2.362030 0.709757
2.88819 5.47395 10.64639 -0.945179 -0.289957 -1.124704
2.43738 6.47227 9.75978 -0.242711 -1.268474 -0.536449
3.29155 7.41876 9.21951 0.325656 0.203530 -0.863810
4.59793 7.44674 9.63893 -0.622617 -1.306717 -0.551572
4.90371 6.44996 10.52579 1.654402 0.553733 -1.374312
2.98418 8.14294 7.00360 0.057721 0.360914 1.475479
2.30863 8.93106 6.08997 0.068246 -0.124677 -0.576271
2.48221 8.55014 4.75985 -0.162046 0.290449 -0.279277
3.27546 7.46264 4.42799 0.053320 -0.228099 -1.116117
3.90156 6.72273 5.40507 0.106627 -0.232448 0.033397
3.78169 7.06368 6.71889 -0.481076 0.354119 -0.685615
1.31178 3.26526 4.62463 2.313924 -2.230049 0.252768
1.95265 8.49555 0.22315 3.535998 2.659247 -2.651195
14.08292 13.37332 6.41042 -1.837096 -1.258529 3.879953
8.30454 0.43695 3.10625 -2.149189 2.102854 -1.612115
14.00366 0.33757 12.88547 1.002953 -0.626063 0.124303
9.96715 12.12711 8.05123 -0.393533 -1.417201 -2.303882
7.72245 8.85659 12.59107 3.214458 1.444117 -1.582629
7.95738 7.32331 5.86569 -0.784245 -1.049666 3.882158
3.26784 7.72173 12.10678 -1.004790 1.839180 0.571561
13.22659 8.62773 7.66882 -4.225057 -1.311880 -3.218065
7.04518 13.74812 0.81540 1.502655 -3.469070 2.436393
4.82727 4.35213 11.86751 -0.422756 2.003592 -1.596541
3.37129 11.95273 10.37642 0.250860 -0.128089 0.839463
3.49944 2.91172 4.15127 3.608227 -1.609693 0.890652
14.13737 4.36889 5.01153 -6.473125 1.401445 3.812953
3.38265 5.79108 13.60709 0.261423 0.241545 1.617989
14.43493 8.47726 0.57692 -4.753567 1.915359 -0.255499
3.40863 2.73275 1.21757 0.386395 -0.382407 -0.064791
0.28664 13.87971 4.50496 13.061288 1.808656 -9.733123
12.43827 13.38675 7.98127 -1.901511 0.360446 6.882546
10.04978 1.30813 1.73479 3.419013 7.688203 -10.186474
7.45849 14.17647 5.03098 -6.776219 -2.436906 5.202785
7.21606 8.84034 4.15138 0.774359 0.433617 -1.112305
0.35331 13.01156 12.54937 7.346186 -6.091053 2.303888
12.29733 1.84758 12.72457 -4.287457 9.062176 3.004489
11.76812 10.77270 8.08120 10.706925 -15.518892 -8.484509
8.72637 13.98295 8.45304 -2.570803 2.143182 -0.519446
7.77671 5.87652 0.52275 -1.668729 -0.913866 -0.922122
6.22081 6.66831 12.33394 0.207584 1.294168 0.216699
9.75834 10.23220 12.03886 -0.930460 -0.630247 -0.556820
6.37388 5.75773 6.77496 -4.601060 -5.707947 -1.212483
9.45454 9.39350 6.68892 -1.980156 -4.946960 -0.838696
9.72979 8.35203 3.46024 -0.156959 -0.439735 2.256883
4.38138 9.40304 10.71126 -2.663525 -1.489522 1.533578
1.32788 6.45784 12.92886 0.447681 3.510915 -2.661295
14.51981 10.31355 6.92010 1.835174 4.754080 -4.691645
12.05545 7.26040 9.15964 -7.550426 -5.697820 2.099250
2.95836 8.45593 8.35938 -0.272466 -0.630716 -0.622181
9.04641 -0.29294 -0.05602 14.796638 -1.584800 -1.531223
4.79033 13.40498 1.04842 -8.133429 -4.753946 3.705489
7.18793 4.65961 11.85373 7.426673 4.537971 -3.133800
2.86413 3.25861 12.39180 -8.578012 -0.667706 -0.573633
14.09063 6.44559 2.78072 -1.663543 0.626037 0.672210
3.81817 4.68113 1.42319 0.354584 -0.048811 0.457142
0.26646 9.51607 12.79499 0.636062 0.496781 1.035822
0.99286 10.90432 11.02188 0.237483 -0.062139 1.043993
5.11432 10.94374 12.33763 -2.158469 0.571750 0.389877
4.39800 9.60304 14.26515 -1.194051 1.700749 0.067656
3.76698 12.29573 7.63109 -0.461846 0.083366 0.245193
1.97888 12.90119 6.03352 0.534952 -0.031857 -0.367833
13.89805 12.92865 9.17762 -0.125351 0.376379 -0.215780
0.88494 12.51828 10.76740 -0.446348 0.408281 0.216296
9.73003 13.71429 6.59707 -0.209535 0.291935 0.972810
12.58773 0.13683 2.73480 0.358092 0.502382 -1.183483
5.73250 14.62564 3.94867 0.315350 -0.074133 0.014998
3.69388 0.88454 3.17394 -0.687961 -0.687056 0.241320
5.74271 3.14131 0.25751 0.306447 0.163980 1.849645
7.83614 2.12893 0.98808 1.070429 0.975759 0.069831
1.00366 4.03242 0.46280 0.274965 -0.918028 -0.211361
13.97793 2.86519 13.92414 -0.170155 0.165544 -0.213331
1.60393 13.94104 14.06851 -0.325338 -1.152170 -0.452651
3.12601 0.35175 0.87378 -0.042137 -1.126649 0.170658
10.30286 0.75283 10.67609 0.427221 -0.324151 -0.170009
13.45777 11.54782 10.43872 -0.874104 0.260309 0.510252
7.30795 12.10244 7.36184 -0.448887 0.061975 0.366860
6.08225 10.55254 5.77316 1.381872 0.501513 0.512397
9.70761 10.17915 3.87150 4.746034 -2.963483 -3.846331
11.04281 11.36882 5.42117 -2.153351 0.440313 0.083405
5.38439 8.40021 2.14790 2.583440 1.751383 -1.310617
5.73218 8.68259 14.53887 -1.579950 0.129776 -0.739135
9.76957 9.77607 14.44384 -1.252772 -0.972035 0.851288
9.63918 9.28557 1.87673 0.341358 -0.027311 0.681542
9.85345 9.68025 9.08687 1.080314 0.856764 -0.864325
6.36234 6.15205 9.30316 0.413703 -0.717171 0.662432
6.11548 5.90870 4.73224 -0.362311 -0.237523 -0.060854
6.04174 5.20245 2.38184 -1.038441 -1.255540 -0.235607
9.90103 6.97066 1.58847 -1.017503 -1.231847 0.743335
10.27141 6.80341 3.87773 -0.307782 -2.508200 0.560352
5.27328 6.50765 1.86936 -0.260665 -0.156163 -1.406833
3.66595 8.18706 0.86324 1.052927 0.359586 -0.308955
5.77148 8.75906 12.02601 -0.432673 -1.199712 1.574733
7.85547 6.97032 13.31747 -1.886191 -0.226723 1.986715
13.87194 7.19969 11.58508 -0.123793 -0.390382 -0.120128
2.00130 10.34368 8.95630 0.406951 0.668690 -0.938582
11.12677 6.89542 7.35000 0.720253 -0.392437 -0.006777
9.81017 6.83610 5.55815 -0.019714 -0.323664 -0.091832
11.44706 10.29172 3.74237 0.928978 -1.179125 -0.100947
13.00616 10.39138 5.44891 0.470634 -0.583155 0.530599
10.42863 11.04032 2.54352 -1.934040 1.316850 0.350067
9.77977 13.08310 1.41765 0.304666 0.688845 -1.152953
5.47165 12.05530 2.44165 1.319193 0.557542 -1.171838
6.28443 10.20304 3.57070 -0.081343 1.635967 -0.491127
3.71181 0.92188 13.96345 -0.839324 -0.425272 -0.337593
8.36116 2.45899 13.40766 -0.504137 -0.546741 -0.186632
2.20294 4.76171 11.01670 -0.966433 -0.610678 0.338385
1.37790 6.57687 9.57740 -0.143232 -0.595119 -0.546139
5.24013 8.27854 9.33615 -0.018320 -0.761128 -0.083089
5.89238 6.45051 10.75000 1.283700 -0.429193 0.391230
1.63670 9.75804 6.32863 0.337050 -0.105234 0.228518
1.97773 9.10663 3.97117 -0.065026 0.066284 -0.066278
4.51189 5.87606 5.22703 0.323474 -0.922337 -0.679986
4.27780 6.57769 7.53074 0.306961 -0.609448 0.004642
1.39338 2.58514 5.39240 -0.565413 0.531481 -0.075307
3.40467 7.14548 3.38670 -0.211745 0.201112 0.089627
-----------------------------------------------------------------------------------
total drift: 0.005109 -0.034959 -0.046065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1632.8344611816 eV
energy without entropy= -1632.7458280788 energy(sigma->0) = -1632.80491681
d Force =-0.4642533E+01[-0.473E+02, 0.380E+02] d Energy =-0.3712305E+00-0.427E+01
d Force = 0.1218633E+04[ 0.102E+04, 0.142E+04] d Ewald = 0.1221113E+04-0.248E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.371230 1 .order 4.642533 -38.015730 47.300796
(g-gl).g = 0.487E+02 g.g = 0.537E+02 gl.gl = 0.799E+02
g(Force) = 0.537E+02 g(Stress)= 0.000E+00 ortho = 0.401E+00
gamma = 0.60962
trial = 0.70536
opt step = 0.36718 (harmonic = 0.31430) maximal distance =0.13267209
next E = -1643.702812 (d E = -10.49712)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 11 -------------------------------------------
--------------------------------------- Iteration 11( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.7641361E+01 (-0.1653476E+03)
number of electron 830.0000090 magnetization
augmentation part 35.3989623 magnetization
free energy = -0.164047581620E+04 energy without entropy= -0.164044992860E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) :-0.3781390E+01 (-0.5459505E+01)
number of electron 830.0000093 magnetization
augmentation part 35.5165163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
0.7450
free energy = -0.164425720646E+04 energy without entropy= -0.164420558423E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.2727171E+00 (-0.6073724E+00)
number of electron 830.0000090 magnetization
augmentation part 35.4308655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
0.7420 0.7420
free energy = -0.164398448935E+04 energy without entropy= -0.164405173932E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.2622562E+00 (-0.1890311E+00)
number of electron 830.0000092 magnetization
augmentation part 35.4040847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
1.3577 1.3577 0.3628
free energy = -0.164372223317E+04 energy without entropy= -0.164365185174E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 5) ---------------------------------------