vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.17 06:38:50
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical_PMDABAPP_2_3chains_geomfrom958
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 1
LVDW = .TRUE.
VDW_S6 = 0.75
VDW_SCALING = 0.75
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 2604
ICHARG = 11
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73
NEDOS = 3000
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06
0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06
1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05
1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Optical_PMDABAPP_2_3chains_geomfrom958
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 0.073 0.335 0.006- 4 1.38 2 1.40 7 1.47
2 0.101 0.254 0.012- 3 1.38 1 1.40 8 1.47
3 0.048 0.188 0.011- 223 1.08 2 1.38 6 1.38
4 0.996 0.355 0.978- 224 1.09 1 1.38 5 1.39
5 0.947 0.286 0.963- 4 1.39 6 1.41 10 1.46
6 0.968 0.207 0.991- 3 1.38 5 1.41 9 1.50
7 0.144 0.390 0.014- 386 1.22 373 1.40 1 1.47
8 0.189 0.256 0.992- 385 1.23 373 1.41 2 1.47
9 0.896 0.153 0.976- 388 1.22 374 1.43 6 1.50
10 0.878 0.278 0.908- 387 1.22 374 1.41 5 1.46
11 0.769 0.175 0.889- 12 1.39 14 1.40 374 1.41
12 0.747 0.093 0.879- 226 1.09 13 1.39 11 1.39
13 0.670 0.074 0.847- 225 1.08 12 1.39 16 1.39
14 0.715 0.237 0.865- 227 1.08 15 1.37 11 1.40
15 0.641 0.218 0.830- 228 1.08 14 1.37 16 1.38
16 0.618 0.137 0.822- 389 1.37 15 1.38 13 1.39
17 0.515 0.049 0.771- 389 1.37 20 1.38 18 1.39
18 0.489 0.004 0.839- 230 1.09 19 1.39 17 1.39
19 0.462 0.924 0.827- 229 1.09 18 1.39 22 1.41
20 0.510 0.018 0.693- 231 1.09 17 1.38 21 1.40
21 0.479 0.939 0.682- 232 1.09 20 1.40 22 1.40
22 0.459 0.888 0.749- 21 1.40 19 1.41 23 1.53
23 0.434 0.798 0.741- 24 1.51 36 1.52 22 1.53 37 1.55
24 0.433 0.770 0.653- 25 1.40 27 1.40 23 1.51
25 0.370 0.721 0.623- 234 1.09 26 1.38 24 1.40
26 0.358 0.715 0.539- 233 1.09 25 1.38 29 1.39
27 0.500 0.786 0.601- 235 1.09 28 1.39 24 1.40
28 0.492 0.775 0.517- 236 1.09 29 1.38 27 1.39
29 0.416 0.750 0.488- 28 1.38 26 1.39 390 1.39
30 0.377 0.677 0.378- 390 1.36 33 1.41 31 1.42
31 0.418 0.609 0.413- 238 1.09 32 1.35 30 1.42
32 0.385 0.534 0.402- 237 1.07 31 1.35 35 1.46
33 0.310 0.669 0.325- 239 1.09 34 1.36 30 1.41
34 0.283 0.592 0.305- 240 1.09 33 1.36 35 1.47
35 0.319 0.518 0.342- 271 1.09 32 1.46 34 1.47 68 1.56
36 0.499 0.743 0.779- 242 1.09 243 1.09 241 1.09 23 1.52
37 0.353 0.787 0.788- 245 1.10 244 1.10 246 1.10 23 1.55
38 0.198 0.259 0.607- 41 1.38 39 1.40 44 1.46
39 0.126 0.301 0.584- 40 1.40 38 1.40 45 1.48
40 0.060 0.259 0.550- 247 1.09 43 1.40 39 1.40
41 0.213 0.179 0.586- 248 1.08 42 1.37 38 1.38
42 0.151 0.140 0.545- 41 1.37 43 1.40 47 1.47
43 0.074 0.176 0.535- 40 1.40 42 1.40 46 1.47
44 0.249 0.311 0.659- 392 1.23 375 1.39 38 1.46
45 0.138 0.386 0.612- 391 1.23 375 1.40 39 1.48
46 0.017 0.107 0.524- 394 1.24 376 1.41 43 1.47
47 0.145 0.056 0.513- 393 1.21 376 1.43 42 1.47
48 0.032 0.954 0.518- 376 1.40 49 1.40 51 1.40
49 0.950 0.937 0.500- 250 1.08 50 1.38 48 1.40
50 0.929 0.861 0.469- 249 1.09 49 1.38 53 1.40
51 0.088 0.889 0.525- 251 1.09 52 1.39 48 1.40
52 0.068 0.813 0.492- 252 1.09 51 1.39 53 1.40
53 0.991 0.804 0.455- 395 1.37 50 1.40 52 1.40
54 0.927 0.736 0.342- 395 1.38 55 1.39 57 1.39
55 0.895 0.806 0.304- 254 1.09 56 1.39 54 1.39
56 0.825 0.797 0.256- 253 1.09 55 1.39 59 1.40
57 0.907 0.659 0.313- 255 1.09 58 1.38 54 1.39
58 0.837 0.651 0.266- 256 1.10 57 1.38 59 1.41
59 0.788 0.720 0.250- 56 1.40 58 1.41 60 1.52
60 0.703 0.704 0.216- 74 1.52 59 1.52 61 1.54 73 1.55
61 0.653 0.633 0.253- 62 1.37 64 1.42 60 1.54
62 0.580 0.617 0.214- 258 1.10 61 1.37 63 1.48
63 0.521 0.555 0.243- 257 1.11 66 1.46 62 1.48 155 1.54
64 0.672 0.584 0.322- 259 1.08 65 1.40 61 1.42
65 0.618 0.524 0.353- 260 1.09 66 1.37 64 1.40
66 0.545 0.509 0.316- 396 1.35 65 1.37 63 1.46
67 0.431 0.416 0.283- 410 1.39 396 1.49 70 1.51 68 1.53
68 0.350 0.462 0.271- 262 1.09 69 1.49 67 1.53 35 1.56
69 0.285 0.410 0.235- 261 1.09 72 1.35 68 1.49
70 0.418 0.328 0.309- 263 1.09 71 1.36 67 1.51
71 0.352 0.287 0.280- 264 1.09 70 1.36 72 1.46
72 0.285 0.327 0.236- 69 1.35 71 1.46 120 1.52
73 0.645 0.779 0.205- 267 1.10 266 1.10 265 1.11 60 1.55
74 0.731 0.683 0.130- 269 1.08 270 1.09 268 1.10 60 1.52
75 0.951 0.372 0.700- 78 1.37 76 1.40 81 1.45
76 0.017 0.336 0.742- 77 1.39 75 1.40 82 1.48
77 0.081 0.381 0.775- 273 1.09 80 1.39 76 1.39
78 0.941 0.455 0.692- 274 1.09 75 1.37 79 1.37
79 0.002 0.499 0.730- 78 1.37 80 1.40 84 1.44
80 0.073 0.465 0.765- 77 1.39 79 1.40 83 1.49
81 0.894 0.310 0.673- 398 1.22 377 1.41 75 1.45
82 0.003 0.246 0.740- 397 1.23 377 1.42 76 1.48
83 0.132 0.534 0.768- 400 1.23 378 1.41 80 1.49
84 0.004 0.586 0.741- 399 1.21 378 1.41 79 1.44
85 0.114 0.686 0.737- 86 1.39 88 1.40 378 1.41
86 0.178 0.696 0.684- 276 1.09 87 1.38 85 1.39
87 0.205 0.775 0.666- 275 1.07 86 1.38 90 1.39
88 0.070 0.754 0.767- 277 1.08 89 1.39 85 1.40
89 0.098 0.833 0.750- 278 1.09 88 1.39 90 1.40
90 0.168 0.843 0.703- 401 1.37 87 1.39 89 1.40
91 0.266 0.944 0.650- 401 1.39 94 1.40 92 1.40
92 0.291 0.910 0.575- 280 1.08 93 1.39 91 1.40
93 0.337 0.956 0.521- 279 1.09 92 1.39 96 1.39
94 0.304 0.015 0.677- 281 1.09 95 1.38 91 1.40
95 0.352 0.059 0.622- 282 1.09 94 1.38 96 1.40
96 0.361 0.036 0.540- 93 1.39 95 1.40 97 1.53
97 0.390 0.096 0.474- 98 1.51 110 1.53 96 1.53 111 1.54
98 0.471 0.131 0.504- 99 1.38 101 1.41 97 1.51
99 0.542 0.104 0.468- 284 1.08 100 1.38 98 1.38
100 0.617 0.136 0.490- 283 1.08 99 1.38 103 1.40
101 0.476 0.189 0.567- 285 1.09 102 1.39 98 1.41
102 0.551 0.219 0.594- 286 1.09 101 1.39 103 1.40
103 0.622 0.194 0.552- 402 1.39 100 1.40 102 1.40
104 0.750 0.226 0.506- 107 1.39 105 1.39 402 1.40
105 0.789 0.152 0.490- 288 1.09 104 1.39 106 1.39
106 0.823 0.136 0.414- 287 1.09 109 1.39 105 1.39
107 0.751 0.288 0.448- 289 1.09 108 1.39 104 1.39
108 0.785 0.271 0.372- 290 1.08 107 1.39 109 1.39
109 0.819 0.196 0.353- 321 1.09 106 1.39 108 1.39
110 0.396 0.055 0.390- 293 1.09 292 1.10 291 1.10 97 1.53
111 0.335 0.170 0.459- 295 1.09 294 1.10 296 1.10 97 1.54
112 0.212 0.021 0.246- 115 1.39 113 1.41 118 1.49
113 0.143 0.069 0.267- 114 1.40 112 1.41 119 1.50
114 0.139 0.152 0.251- 297 1.10 113 1.40 117 1.42
115 0.277 0.057 0.203- 298 1.10 112 1.39 116 1.40
116 0.274 0.140 0.183- 115 1.40 117 1.42 121 1.53
117 0.208 0.189 0.212- 114 1.42 116 1.42 120 1.51
118 0.198 0.937 0.278- 404 1.22 379 1.41 112 1.49
119 0.082 0.015 0.310- 403 1.23 379 1.40 113 1.50
120 0.210 0.281 0.205- 406 1.23 117 1.51 72 1.52
121 0.339 0.174 0.125- 405 1.24 380 1.38 116 1.53
122 0.347 0.290 0.031- 380 1.32 125 1.42 123 1.53
123 0.296 0.365 0.009- 300 1.12 373 1.44 124 1.50 122 1.53
124 0.320 0.418 0.938- 299 1.09 127 1.36 123 1.50
125 0.412 0.272 0.976- 301 1.09 126 1.40 122 1.42
126 0.434 0.331 0.918- 302 1.08 125 1.40 127 1.45
127 0.397 0.411 0.906- 124 1.36 126 1.45 407 1.45
128 0.486 0.545 0.873- 131 1.39 129 1.43 407 1.48
129 0.486 0.612 0.930- 304 1.08 130 1.40 128 1.43
130 0.553 0.665 0.938- 303 1.09 133 1.40 129 1.40
131 0.548 0.553 0.816- 305 1.08 128 1.39 132 1.40
132 0.615 0.606 0.825- 306 1.08 131 1.40 133 1.40
133 0.623 0.664 0.888- 130 1.40 132 1.40 134 1.56
134 0.696 0.723 0.904- 135 1.50 148 1.53 147 1.54 133 1.56
135 0.709 0.796 0.850- 138 1.37 136 1.49 134 1.50
136 0.793 0.818 0.825- 308 1.12 137 1.46 135 1.49 165 1.56
137 0.802 0.893 0.777- 307 1.09 140 1.37 136 1.46
138 0.645 0.847 0.829- 309 1.08 135 1.37 139 1.39
139 0.656 0.903 0.766- 310 1.08 138 1.39 140 1.40
140 0.734 0.918 0.734- 137 1.37 408 1.37 139 1.40
141 0.791 0.025 0.667- 142 1.38 408 1.39 144 1.40
142 0.751 0.098 0.680- 312 1.09 143 1.38 141 1.38
143 0.796 0.167 0.695- 311 1.08 142 1.38 146 1.40
144 0.877 0.018 0.669- 313 1.09 145 1.39 141 1.40
145 0.922 0.088 0.686- 314 1.09 144 1.39 146 1.39
146 0.881 0.162 0.696- 145 1.39 143 1.40 377 1.40
147 0.687 0.772 0.983- 316 1.08 317 1.10 315 1.11 134 1.54
148 0.773 0.670 0.911- 319 1.09 320 1.09 318 1.09 134 1.53
149 0.428 0.545 0.127- 150 1.37 152 1.42 155 1.52
150 0.425 0.514 0.049- 149 1.37 151 1.43 156 1.51
151 0.359 0.543 0.999- 323 1.07 154 1.37 150 1.43
152 0.377 0.611 0.155- 324 1.09 153 1.40 149 1.42
153 0.304 0.623 0.112- 152 1.40 154 1.40 158 1.50
154 0.297 0.586 0.035- 151 1.37 153 1.40 157 1.48
155 0.493 0.497 0.173- 381 1.44 410 1.48 149 1.52 63 1.54
156 0.502 0.465 0.039- 409 1.23 381 1.40 150 1.51
157 0.220 0.615 0.995- 412 1.22 382 1.41 154 1.48
158 0.227 0.671 0.126- 411 1.23 382 1.41 153 1.50
159 0.104 0.701 0.038- 162 1.41 160 1.41 382 1.42
160 0.096 0.751 0.968- 326 1.09 161 1.38 159 1.41
161 0.023 0.791 0.952- 325 1.09 160 1.38 164 1.43
162 0.036 0.693 0.091- 327 1.09 163 1.39 159 1.41
163 0.962 0.731 0.074- 328 1.09 162 1.39 164 1.44
164 0.952 0.781 0.002- 413 1.29 161 1.43 163 1.44
165 0.810 0.759 0.751- 168 1.39 166 1.40 136 1.56
166 0.872 0.765 0.692- 330 1.09 167 1.39 165 1.40
167 0.864 0.720 0.619- 329 1.09 166 1.39 170 1.40
168 0.745 0.707 0.736- 331 1.07 169 1.36 165 1.39
169 0.741 0.657 0.668- 332 1.08 168 1.36 170 1.37
170 0.797 0.668 0.606- 169 1.37 167 1.40 171 1.50
171 0.765 0.649 0.522- 170 1.50 184 1.53 185 1.54 172 1.54
172 0.737 0.735 0.492- 173 1.38 175 1.41 171 1.54
173 0.737 0.751 0.409- 334 1.08 172 1.38 174 1.39
174 0.702 0.822 0.378- 333 1.08 177 1.38 173 1.39
175 0.706 0.796 0.545- 335 1.09 176 1.40 172 1.41
176 0.669 0.867 0.514- 336 1.09 177 1.39 175 1.40
177 0.665 0.879 0.430- 174 1.38 414 1.39 176 1.39
178 0.576 0.932 0.329- 179 1.39 181 1.39 414 1.40
179 0.595 0.962 0.252- 338 1.09 178 1.39 180 1.40
180 0.540 0.948 0.187- 337 1.09 183 1.40 179 1.40
181 0.502 0.892 0.343- 339 1.09 182 1.39 178 1.39
182 0.448 0.878 0.279- 340 1.09 181 1.39 183 1.40
183 0.467 0.906 0.200- 371 1.09 182 1.40 180 1.40
184 0.831 0.604 0.474- 343 1.09 341 1.09 342 1.10 171 1.53
185 0.687 0.596 0.520- 344 1.09 345 1.10 346 1.10 171 1.54
186 0.839 0.503 0.915- 189 1.39 187 1.40 192 1.49
187 0.772 0.489 0.967- 188 1.38 186 1.40 193 1.48
188 0.698 0.465 0.936- 347 1.08 187 1.38 191 1.39
189 0.833 0.499 0.830- 348 1.07 186 1.39 190 1.40
190 0.759 0.471 0.798- 191 1.40 189 1.40 195 1.51
191 0.696 0.451 0.852- 188 1.39 190 1.40 194 1.45
192 0.907 0.539 0.964- 416 1.21 383 1.40 186 1.49
193 0.795 0.518 0.051- 415 1.22 383 1.40 187 1.48
194 0.628 0.417 0.805- 418 1.23 384 1.40 191 1.45
195 0.725 0.460 0.712- 417 1.22 384 1.43 190 1.51
196 0.579 0.419 0.663- 199 1.40 197 1.41 384 1.44
197 0.496 0.419 0.690- 350 1.08 198 1.39 196 1.41
198 0.431 0.411 0.636- 349 1.09 201 1.39 197 1.39
199 0.592 0.409 0.579- 351 1.08 196 1.40 200 1.40
200 0.527 0.397 0.525- 352 1.09 199 1.40 201 1.41
201 0.445 0.397 0.553- 198 1.39 419 1.39 200 1.41
202 0.304 0.407 0.499- 419 1.39 205 1.40 203 1.41
203 0.285 0.487 0.525- 354 1.09 204 1.40 202 1.41
204 0.212 0.523 0.499- 353 1.09 203 1.40 207 1.41
205 0.246 0.363 0.453- 355 1.09 202 1.40 206 1.40
206 0.174 0.402 0.427- 356 1.09 207 1.40 205 1.40
207 0.157 0.484 0.445- 206 1.40 204 1.41 208 1.54
208 0.084 0.533 0.411- 207 1.54 222 1.54 221 1.54 209 1.54
209 0.031 0.483 0.351- 212 1.40 210 1.41 208 1.54
210 0.021 0.498 0.267- 358 1.09 209 1.41 211 1.41
211 0.964 0.455 0.218- 357 1.09 214 1.40 210 1.41
212 0.985 0.417 0.382- 359 1.09 213 1.40 209 1.40
213 0.931 0.371 0.334- 360 1.08 212 1.40 214 1.40
214 0.916 0.392 0.252- 211 1.40 213 1.40 420 1.41
215 0.782 0.366 0.183- 216 1.39 420 1.40 218 1.41
216 0.725 0.397 0.238- 362 1.09 217 1.39 215 1.39
217 0.644 0.411 0.215- 361 1.08 216 1.39 220 1.40
218 0.749 0.344 0.105- 363 1.09 219 1.41 215 1.41
219 0.670 0.368 0.080- 364 1.08 218 1.41 220 1.42
220 0.618 0.413 0.133- 217 1.40 219 1.42 381 1.47
221 0.030 0.560 0.483- 365 1.09 367 1.09 366 1.10 208 1.54
222 0.114 0.613 0.369- 369 1.09 368 1.09 370 1.10 208 1.54
223 0.069 0.126 0.021- 3 1.08
224 0.980 0.417 0.959- 4 1.09
225 0.654 0.011 0.840- 13 1.08
226 0.791 0.045 0.893- 12 1.09
227 0.733 0.301 0.869- 14 1.08
228 0.599 0.264 0.808- 15 1.08
229 0.441 0.890 0.881- 19 1.09
230 0.491 0.033 0.900- 18 1.09
231 0.530 0.054 0.640- 20 1.09
232 0.472 0.917 0.620- 21 1.09
233 0.303 0.688 0.513- 26 1.09
234 0.327 0.691 0.664- 25 1.09
235 0.557 0.810 0.624- 27 1.09
236 0.543 0.787 0.476- 28 1.09
237 0.412 0.481 0.429- 32 1.07
238 0.467 0.617 0.458- 31 1.09
239 0.279 0.723 0.300- 33 1.09
240 0.234 0.583 0.262- 34 1.09
241 0.483 0.679 0.766- 36 1.09
242 0.502 0.751 0.845- 36 1.09
243 0.559 0.754 0.752- 36 1.09
244 0.320 0.730 0.773- 37 1.10
245 0.312 0.839 0.776- 37 1.10
246 0.363 0.785 0.855- 37 1.10
247 0.000 0.286 0.538- 40 1.09
248 0.269 0.148 0.605- 41 1.08
249 0.866 0.849 0.451- 50 1.09
250 0.904 0.985 0.507- 49 1.08
251 0.148 0.899 0.551- 51 1.09
252 0.110 0.761 0.493- 52 1.09
253 0.796 0.852 0.232- 56 1.09
254 0.919 0.867 0.317- 55 1.09
255 0.941 0.605 0.332- 57 1.09
256 0.815 0.590 0.248- 58 1.10
257 0.462 0.587 0.257- 63 1.11
258 0.561 0.649 0.157- 62 1.10
259 0.731 0.589 0.351- 64 1.08
260 0.635 0.483 0.403- 65 1.09
261 0.230 0.442 0.213- 69 1.09
262 0.365 0.509 0.226- 68 1.09
263 0.462 0.301 0.351- 70 1.09
264 0.344 0.222 0.292- 71 1.09
265 0.607 0.771 0.149- 73 1.11
266 0.678 0.836 0.196- 73 1.10
267 0.601 0.786 0.255- 73 1.10
268 0.681 0.654 0.095- 74 1.10
269 0.782 0.641 0.131- 74 1.08
270 0.753 0.740 0.103- 74 1.09
271 0.273 0.483 0.375- 35 1.09
272 0.227 0.438 0.691- 375 1.03
273 0.134 0.352 0.803- 77 1.09
274 0.888 0.483 0.661- 78 1.09
275 0.259 0.783 0.630- 87 1.07
276 0.209 0.643 0.658- 86 1.09
277 0.017 0.744 0.806- 88 1.08
278 0.067 0.886 0.777- 89 1.09
279 0.348 0.931 0.460- 93 1.09
280 0.268 0.852 0.552- 92 1.08
281 0.295 0.038 0.739- 94 1.09
282 0.380 0.115 0.645- 95 1.09
283 0.670 0.116 0.456- 100 1.08
284 0.541 0.059 0.419- 99 1.08
285 0.421 0.214 0.597- 101 1.09
286 0.553 0.264 0.643- 102 1.09
287 0.852 0.077 0.402- 106 1.09
288 0.787 0.104 0.536- 105 1.09
289 0.723 0.347 0.462- 107 1.09
290 0.785 0.318 0.326- 108 1.08
291 0.420 0.099 0.344- 110 1.10
292 0.334 0.035 0.371- 110 1.10
293 0.436 0.001 0.389- 110 1.09
294 0.367 0.211 0.416- 111 1.10
295 0.325 0.208 0.513- 111 1.09
296 0.276 0.152 0.432- 111 1.10
297 0.084 0.188 0.265- 114 1.10
298 0.330 0.021 0.182- 115 1.10
299 0.275 0.460 0.913- 124 1.09
300 0.299 0.405 0.064- 123 1.12
301 0.445 0.215 0.979- 125 1.09
302 0.482 0.316 0.874- 126 1.08
303 0.548 0.713 0.985- 130 1.09
304 0.436 0.630 0.968- 129 1.08
305 0.541 0.521 0.758- 131 1.08
306 0.664 0.595 0.781- 132 1.08
307 0.863 0.917 0.768- 137 1.09
308 0.838 0.813 0.877- 136 1.12
309 0.585 0.838 0.856- 138 1.08
310 0.606 0.938 0.742- 139 1.08
311 0.764 0.225 0.704- 143 1.08
312 0.684 0.098 0.678- 142 1.09
313 0.907 0.959 0.657- 144 1.09
314 0.989 0.086 0.688- 145 1.09
315 0.749 0.797 0.998- 147 1.11
316 0.670 0.728 0.029- 147 1.08
317 0.642 0.822 0.982- 147 1.10
318 0.830 0.704 0.913- 148 1.09
319 0.776 0.626 0.860- 148 1.09
320 0.768 0.637 0.969- 148 1.09
321 0.845 0.185 0.292- 109 1.09
322 0.099 0.891 0.350- 379 1.03
323 0.357 0.545 0.933- 151 1.07
324 0.396 0.653 0.203- 152 1.09
325 0.018 0.833 0.901- 161 1.09
326 0.147 0.759 0.927- 160 1.09
327 0.042 0.656 0.147- 162 1.09
328 0.911 0.725 0.116- 163 1.09
329 0.910 0.729 0.571- 167 1.09
330 0.925 0.804 0.699- 166 1.09
331 0.691 0.707 0.773- 168 1.07
332 0.688 0.619 0.661- 169 1.08
333 0.703 0.837 0.314- 174 1.08
334 0.768 0.709 0.369- 173 1.08
335 0.710 0.790 0.611- 175 1.09
336 0.644 0.912 0.556- 176 1.09
337 0.554 0.972 0.126- 180 1.09
338 0.653 0.993 0.242- 179 1.09
339 0.486 0.874 0.406- 181 1.09
340 0.389 0.850 0.291- 182 1.09
341 0.813 0.585 0.413- 184 1.09
342 0.847 0.547 0.508- 184 1.10
343 0.886 0.641 0.469- 184 1.09
344 0.664 0.597 0.457- 185 1.09
345 0.637 0.620 0.558- 185 1.10
346 0.700 0.532 0.538- 185 1.10
347 0.641 0.462 0.970- 188 1.08
348 0.884 0.520 0.794- 189 1.07
349 0.369 0.410 0.661- 198 1.09
350 0.480 0.423 0.754- 197 1.08
351 0.654 0.408 0.556- 199 1.08
352 0.540 0.384 0.461- 200 1.09
353 0.203 0.588 0.511- 204 1.09
354 0.329 0.521 0.561- 203 1.09
355 0.259 0.301 0.432- 205 1.09
356 0.130 0.367 0.391- 206 1.09
357 0.961 0.466 0.152- 211 1.09
358 0.056 0.546 0.236- 210 1.09
359 0.990 0.401 0.447- 212 1.09
360 0.905 0.317 0.363- 213 1.08
361 0.600 0.418 0.264- 217 1.08
362 0.741 0.413 0.301- 216 1.09
363 0.789 0.315 0.060- 218 1.09
364 0.652 0.353 0.018- 219 1.08
365 0.983 0.601 0.461- 221 1.09
366 0.067 0.593 0.530- 221 1.10
367 0.003 0.508 0.515- 221 1.09
368 0.065 0.658 0.363- 222 1.09
369 0.138 0.602 0.307- 222 1.09
370 0.163 0.642 0.404- 222 1.10
371 0.423 0.895 0.150- 183 1.09
372 0.905 0.577 0.090- 383 1.02
373 0.212 0.339 0.002- 7 1.40 8 1.41 123 1.44
374 0.845 0.199 0.922- 11 1.41 10 1.41 9 1.43
375 0.210 0.387 0.659- 272 1.03 44 1.39 45 1.40
376 0.062 0.034 0.527- 48 1.40 46 1.41 47 1.43
377 0.925 0.235 0.704- 146 1.40 81 1.41 82 1.42
378 0.086 0.606 0.756- 84 1.41 83 1.41 85 1.41
379 0.120 0.938 0.314- 322 1.03 119 1.40 118 1.41
380 0.317 0.250 0.095- 122 1.32 121 1.38
381 0.548 0.465 0.112- 156 1.40 155 1.44 220 1.47
382 0.180 0.663 0.054- 157 1.41 158 1.41 159 1.42
383 0.875 0.546 0.044- 372 1.02 193 1.40 192 1.40
384 0.644 0.429 0.721- 194 1.40 195 1.43 196 1.44
385 0.229 0.201 0.961- 8 1.23
386 0.146 0.463 0.030- 7 1.22
387 0.858 0.328 0.856- 10 1.22
388 0.882 0.084 0.000- 9 1.22
389 0.545 0.127 0.781- 17 1.37 16 1.37
390 0.398 0.753 0.404- 30 1.36 29 1.39
391 0.096 0.447 0.600- 45 1.23
392 0.311 0.291 0.696- 44 1.23
393 0.194 0.017 0.473- 47 1.21
394 0.941 0.112 0.520- 46 1.24
395 0.981 0.736 0.407- 53 1.37 54 1.38
396 0.494 0.449 0.340- 66 1.35 67 1.49
397 0.049 0.191 0.763- 82 1.23
398 0.833 0.320 0.630- 81 1.22
399 0.946 0.633 0.739- 84 1.21
400 0.208 0.529 0.768- 83 1.23
401 0.202 0.920 0.700- 90 1.37 91 1.39
402 0.695 0.234 0.571- 103 1.39 104 1.40
403 0.015 0.032 0.338- 119 1.23
404 0.244 0.877 0.277- 118 1.22
405 0.400 0.134 0.106- 121 1.24
406 0.147 0.319 0.186- 120 1.23
407 0.427 0.478 0.856- 127 1.45 128 1.48
408 0.740 0.957 0.660- 140 1.37 141 1.39
409 0.529 0.430 0.977- 156 1.23
410 0.466 0.417 0.204- 67 1.39 155 1.48
411 0.204 0.709 0.186- 158 1.23
412 0.196 0.601 0.926- 157 1.22
413 0.883 0.816 0.984- 164 1.29
414 0.628 0.948 0.396- 177 1.39 178 1.40
415 0.753 0.520 0.113- 193 1.22
416 0.975 0.558 0.943- 192 1.21
417 0.757 0.476 0.646- 195 1.22
418 0.572 0.375 0.832- 194 1.23
419 0.382 0.373 0.501- 202 1.39 201 1.39
420 0.863 0.347 0.201- 215 1.40 214 1.41
LATTYP: Found a simple cubic cell.
ALAT = 16.3225857600
Lattice vectors:
A1 = ( 16.3225857600, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 16.3225857600, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.3225857600)
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 : 4348.7744
direct lattice vectors reciprocal lattice vectors
16.322585760 0.000000000 0.000000000 0.061264803 0.000000000 0.000000000
0.000000000 16.322585760 0.000000000 0.000000000 0.061264803 0.000000000
0.000000000 0.000000000 16.322585760 0.000000000 0.000000000 0.061264803
length of vectors
16.322585760 16.322585760 16.322585760 0.061264803 0.061264803 0.061264803
position of ions in fractional coordinates (direct lattice)
0.073088750 0.335218430 0.006108560
0.101089410 0.254324230 0.012044980
0.048378090 0.187981640 0.011084540
0.995879130 0.354704610 0.977545810
0.947484670 0.286329290 0.963287670
0.968228940 0.207367430 0.991162280
0.144087270 0.389915950 0.013960870
0.188642190 0.255912330 0.992241820
0.895804480 0.153237790 0.975818270
0.878312710 0.277930740 0.907674160
0.768625900 0.175132760 0.889120860
0.746991040 0.093243270 0.879149120
0.670234680 0.074259360 0.847450980
0.714659960 0.237243570 0.865072860
0.640693400 0.217502120 0.830244940
0.617733390 0.136504890 0.821526850
0.514838730 0.049271510 0.771226140
0.488550990 0.004475870 0.838954490
0.461729510 0.924422480 0.827310100
0.509536410 0.017786370 0.692716370
0.479265720 0.938545690 0.682182600
0.459224220 0.888456620 0.748792640
0.434186840 0.798348800 0.741217510
0.433455070 0.769615030 0.653476670
0.370171930 0.720842350 0.623045160
0.358257450 0.715392140 0.539417730
0.499502680 0.785755530 0.600807810
0.491979910 0.774820640 0.516765280
0.416382260 0.750021210 0.487668550
0.377354120 0.676825030 0.377634440
0.418243810 0.608764900 0.412637010
0.384967310 0.533784380 0.401525170
0.309581580 0.668880820 0.324953830
0.283497640 0.591999340 0.305464220
0.319494210 0.518376240 0.342490770
0.498689460 0.742914950 0.778895140
0.352518650 0.787081870 0.788018500
0.197635180 0.259149410 0.606692820
0.126183140 0.300848100 0.583901150
0.059670860 0.258913450 0.549821810
0.213452730 0.179045470 0.585882010
0.151279790 0.139766840 0.544837200
0.073906220 0.175802770 0.535369530
0.249219530 0.310958410 0.658528200
0.138205600 0.386110900 0.611751500
0.016566790 0.107497090 0.523660070
0.145075230 0.055795520 0.513164240
0.031928250 0.953992500 0.517757410
0.949524300 0.936953760 0.500157500
0.928944770 0.860901060 0.468888900
0.087717930 0.888932190 0.524551530
0.067616720 0.812812350 0.492135280
0.991193490 0.804051020 0.454806500
0.927338750 0.736364510 0.341802060
0.895269480 0.805999310 0.304323620
0.825494270 0.796727670 0.256115860
0.906859320 0.658799450 0.312670260
0.836995080 0.650781770 0.265860440
0.788099740 0.719917740 0.249644770
0.702955300 0.704186890 0.215608990
0.652789230 0.633178300 0.252731960
0.580050920 0.617117510 0.213652930
0.520668370 0.554749220 0.242585030
0.671860540 0.583709250 0.321875450
0.618438000 0.523696400 0.352734910
0.544652330 0.509322230 0.315629810
0.431224560 0.415875990 0.282593740
0.350124360 0.461982960 0.271352510
0.284520190 0.409832600 0.234702140
0.418304110 0.327923640 0.308920610
0.352016890 0.287062020 0.279915130
0.285490950 0.327137190 0.236060640
0.644510690 0.778537550 0.204587650
0.730819370 0.683056310 0.129540210
0.951082310 0.372392900 0.700010920
0.016698000 0.335637650 0.741850940
0.080955960 0.380975690 0.775027390
0.940872380 0.455332920 0.691713440
0.001516510 0.498899590 0.730236650
0.072604180 0.465177200 0.765132130
0.893776490 0.310146980 0.672543270
0.002650820 0.246316820 0.740049600
0.132497730 0.534167560 0.767864350
0.004150720 0.586499210 0.740580550
0.113547040 0.685829030 0.737453000
0.178214810 0.696464420 0.683500280
0.204542970 0.775076060 0.665772310
0.070278170 0.753844940 0.766950150
0.097621530 0.832716250 0.750218590
0.168279470 0.842546130 0.702723260
0.266152750 0.943584230 0.650204500
0.290523370 0.909506450 0.575201700
0.337192750 0.956077320 0.521108510
0.304460600 0.015361140 0.676539480
0.351968610 0.059460430 0.621831340
0.360681980 0.036056710 0.539523510
0.390483480 0.096219190 0.473952550
0.470574700 0.130719150 0.503903830
0.542239220 0.103793900 0.467726620
0.617047690 0.135628610 0.490350040
0.475842480 0.188693320 0.567359040
0.551043570 0.218533610 0.593629310
0.621975220 0.194362650 0.552324400
0.749574540 0.225647320 0.505693990
0.788680180 0.151573570 0.490413260
0.822841530 0.135909970 0.413835400
0.751111360 0.288432260 0.448213830
0.784932710 0.271368740 0.372284640
0.819283650 0.195603080 0.353224640
0.395922410 0.055131990 0.389894520
0.334569000 0.170475220 0.458618550
0.211959020 0.021459180 0.245818050
0.142853860 0.068551410 0.266739550
0.138873120 0.152429120 0.250737740
0.276780120 0.056511100 0.202885060
0.273910750 0.140105330 0.182906160
0.207914270 0.189145880 0.212201780
0.198287410 0.936824330 0.278023470
0.082430020 0.014815140 0.310090670
0.210138880 0.281254670 0.205439090
0.338890330 0.174350330 0.124782940
0.347094600 0.289662220 0.030895330
0.295650500 0.364976860 0.009245490
0.320386450 0.417873720 0.938091870
0.411725310 0.272420710 0.975511600
0.434417220 0.331156690 0.917537260
0.397407800 0.411188950 0.906264850
0.485621960 0.545437540 0.872979070
0.486287410 0.611877740 0.929759060
0.553169900 0.665188010 0.938003300
0.547950000 0.553261550 0.815724760
0.615259650 0.605699670 0.824975210
0.622642130 0.663539930 0.888198080
0.695848760 0.722704930 0.903647130
0.708518350 0.796468380 0.850417000
0.793398430 0.817515960 0.824896220
0.801763590 0.892747970 0.777119070
0.644777130 0.847001510 0.829255400
0.656424190 0.903075830 0.766338720
0.734364460 0.917992630 0.734248300
0.791437230 0.024538110 0.667345800
0.750577180 0.097538230 0.680345920
0.795587950 0.167226290 0.695220110
0.876629940 0.017679540 0.669139480
0.922077020 0.087775920 0.685501150
0.881041250 0.161988590 0.695839980
0.687200460 0.772265250 0.983249610
0.772676620 0.669741400 0.910687950
0.427551240 0.545294470 0.127217540
0.425108360 0.514312470 0.049155080
0.359408640 0.543058920 0.999046650
0.376661840 0.610582730 0.154945800
0.304021630 0.623064230 0.111629030
0.296796170 0.586165440 0.034513520
0.493187510 0.497370550 0.173019230
0.502413330 0.464566850 0.038712970
0.220479070 0.614579310 0.995115420
0.227420490 0.671457120 0.125696860
0.103706150 0.701405820 0.038182370
0.095604970 0.751250540 0.968168950
0.022742130 0.791033600 0.952121150
0.036390790 0.692770850 0.091455960
0.962370010 0.730929970 0.074332860
0.951793240 0.780812480 0.002423030
0.809956130 0.759213070 0.751330790
0.871643210 0.764947710 0.691614530
0.864307130 0.719935130 0.619445410
0.745054360 0.706752190 0.735669530
0.741414770 0.657454300 0.668410560
0.796822100 0.668260630 0.605978990
0.764857570 0.649263090 0.522122550
0.737377370 0.734749450 0.492267950
0.736774040 0.751408950 0.409306090
0.701661730 0.822195420 0.378230000
0.706122770 0.796030350 0.544644810
0.669287980 0.866928370 0.514052930
0.664893580 0.878513750 0.429659590
0.575980110 0.932307810 0.329433480
0.595089090 0.961709840 0.251564330
0.539983760 0.948270730 0.187098920
0.502146300 0.891664040 0.343368350
0.447648320 0.878128710 0.279049470
0.466768150 0.905862220 0.200418940
0.831057550 0.603534240 0.474387980
0.687233790 0.595726040 0.520030040
0.839256440 0.502751670 0.915234540
0.772340060 0.489241810 0.967334380
0.697852140 0.465280280 0.935822720
0.833397440 0.498532850 0.830440840
0.758918980 0.470754920 0.797944920
0.695949760 0.450504440 0.852207750
0.906669000 0.539472950 0.964196060
0.794603500 0.517546750 0.050863870
0.628387630 0.416522820 0.805224560
0.725083010 0.460490950 0.712417790
0.578582210 0.419236260 0.663003390
0.496353640 0.418891150 0.689817250
0.431047290 0.411189160 0.636026310
0.592039070 0.409395050 0.579172350
0.526546480 0.396939840 0.525116610
0.445126730 0.397450890 0.553414600
0.303796900 0.406650860 0.499145770
0.284859030 0.486857410 0.524736610
0.211913330 0.523324870 0.498959890
0.245961070 0.363446120 0.453010320
0.173813450 0.402364070 0.426784170
0.156877310 0.484462630 0.445244520
0.084395130 0.533438920 0.410554140
0.030641740 0.483067990 0.351327050
0.020886490 0.497703580 0.266909720
0.964005720 0.454578330 0.218362050
0.984888430 0.417315380 0.382259630
0.931296450 0.371134380 0.334219030
0.915764170 0.392470230 0.252390500
0.781849770 0.365606630 0.182539980
0.725139080 0.397003690 0.238068460
0.644293080 0.411177740 0.214969690
0.749494250 0.343968430 0.105337720
0.670345720 0.367751410 0.080486460
0.618319490 0.413113070 0.133200180
0.030348780 0.560136460 0.483338590
0.114026280 0.612640040 0.368750700
0.069330660 0.125764400 0.021206190
0.979868840 0.416562170 0.958602910
0.654413470 0.010500820 0.840119140
0.790619540 0.044992000 0.893329900
0.733162300 0.300779650 0.869459670
0.599162970 0.263756680 0.807515670
0.441277680 0.889635850 0.880804730
0.490567060 0.032519220 0.899678270
0.529890190 0.053847880 0.640186280
0.471831290 0.916894660 0.619578140
0.303369960 0.687720480 0.513167750
0.327032570 0.691295570 0.664198150
0.557108440 0.810132550 0.624197960
0.543232740 0.787098570 0.476075040
0.412404850 0.480708770 0.428881900
0.467110270 0.616995150 0.457686770
0.278816010 0.722758230 0.300454160
0.233917170 0.582644510 0.262081210
0.483416050 0.678824840 0.766348520
0.501603290 0.751169220 0.845021430
0.559035010 0.754486070 0.752067260
0.320222470 0.730090820 0.772833250
0.311547880 0.838762290 0.775634670
0.363497540 0.785023050 0.854562200
0.000097510 0.286057260 0.538263210
0.268720030 0.148105950 0.604598910
0.865881080 0.848741700 0.450998710
0.903802320 0.984617140 0.507251630
0.148272980 0.898539180 0.550795000
0.110243240 0.761299200 0.492983060
0.796098580 0.851787180 0.232032240
0.918877530 0.867040680 0.317230890
0.940918490 0.604999510 0.331997840
0.815121330 0.589957220 0.247678870
0.462498680 0.587374930 0.257342920
0.561094610 0.648706760 0.157283160
0.730955370 0.589004900 0.350753600
0.634930090 0.482690640 0.402942230
0.230318890 0.441832960 0.212725720
0.365415440 0.509123970 0.226431820
0.462423820 0.300732150 0.350638850
0.343772980 0.222190190 0.291912100
0.606545680 0.771059360 0.149032160
0.678147740 0.836484540 0.195593240
0.601328100 0.786357900 0.255488170
0.680883740 0.654213440 0.095138670
0.781610470 0.640858830 0.131494840
0.753134180 0.740081790 0.102730260
0.272711520 0.483498140 0.375061030
0.227462400 0.438114470 0.691335260
0.133859460 0.352070930 0.803308940
0.888360010 0.482823870 0.660881880
0.258870110 0.783109360 0.629630890
0.209226770 0.642979160 0.658246250
0.017099410 0.744075980 0.805544980
0.067373590 0.886029290 0.777086110
0.347666600 0.930745530 0.460419900
0.268273650 0.851762720 0.551635920
0.294580120 0.037805330 0.738656840
0.380489130 0.115024770 0.644887870
0.670202010 0.115991490 0.456095930
0.540815540 0.059186650 0.418633100
0.421352630 0.213878980 0.596661250
0.553402310 0.263557840 0.642659410
0.852091470 0.077105960 0.401642070
0.787146480 0.103582260 0.536421750
0.722910730 0.347441050 0.461924710
0.785314850 0.318283960 0.325864780
0.419533650 0.098843180 0.344240470
0.334317730 0.035431570 0.370874670
0.435633580 0.001370950 0.388954330
0.367125210 0.211047440 0.416212680
0.324516190 0.207696280 0.513144920
0.275510410 0.151668610 0.432124880
0.083745730 0.188108190 0.265446900
0.329891710 0.021479690 0.181503810
0.274956110 0.459799550 0.912737190
0.298905360 0.405439480 0.064365390
0.445331270 0.214683570 0.978737600
0.481944090 0.315772430 0.874258590
0.548223090 0.712724990 0.984795000
0.435719110 0.630222990 0.968010040
0.540978880 0.521418890 0.758097210
0.664002430 0.595137750 0.781048150
0.862809210 0.917394260 0.767826070
0.837791010 0.812904710 0.877108490
0.584616080 0.838206390 0.855986590
0.605886510 0.938204810 0.741643050
0.764022070 0.224573780 0.704486140
0.683929740 0.097619820 0.677519310
0.907135140 0.959491260 0.656978860
0.988613580 0.086302440 0.688181080
0.748733330 0.796805630 0.997870570
0.670067530 0.727961320 0.029287210
0.641648360 0.821560730 0.981821040
0.829921860 0.704497880 0.912554370
0.776246210 0.626339570 0.860085360
0.767748700 0.637188830 0.968837930
0.844830200 0.185372520 0.292491520
0.099332360 0.891143730 0.350242040
0.357263960 0.545048900 0.933331080
0.395853260 0.653214860 0.202804340
0.017661370 0.833308590 0.900717240
0.147414960 0.759488080 0.926615940
0.042371430 0.655677340 0.146855270
0.910561700 0.724783740 0.116138520
0.909671790 0.728915950 0.571114800
0.924864630 0.804330220 0.698877510
0.690670600 0.706655290 0.772553700
0.688135680 0.618619330 0.661471370
0.703494100 0.836873690 0.313886030
0.767585090 0.709036270 0.368604730
0.710061340 0.789936830 0.610978730
0.643641200 0.912157670 0.555774580
0.554255280 0.971641090 0.126142110
0.653266800 0.993037310 0.241536370
0.486385940 0.874378950 0.405663760
0.388502750 0.849951790 0.291420850
0.813058260 0.584778020 0.412792370
0.846693930 0.547208340 0.508277700
0.885819070 0.641370380 0.468523480
0.664439020 0.597321760 0.457499230
0.637360830 0.619866260 0.557997050
0.700471460 0.532196740 0.537717070
0.641262380 0.461709680 0.970389420
0.883708270 0.520323820 0.794217070
0.369418340 0.410229930 0.661446300
0.479512780 0.423157750 0.753655920
0.654461490 0.407834320 0.556408020
0.539581530 0.384380570 0.460998320
0.203483770 0.588494050 0.511450640
0.328801170 0.520997100 0.561469310
0.259086540 0.301271790 0.432498150
0.130072670 0.367008750 0.390714330
0.961031940 0.465805720 0.152426400
0.056295630 0.545524840 0.236321430
0.990440510 0.401081920 0.446982610
0.904798050 0.317295960 0.362741340
0.600274210 0.418152400 0.263818010
0.741002790 0.412533920 0.300729940
0.788850070 0.314874580 0.060210330
0.652355130 0.353406150 0.018257910
0.982807300 0.601390490 0.461382970
0.066969220 0.592559520 0.529541380
0.002702420 0.507976740 0.514730970
0.064732530 0.657557840 0.362761400
0.137769640 0.602175420 0.307200030
0.162779990 0.642345760 0.404323310
0.423473780 0.895319960 0.150371160
0.904965630 0.576710720 0.089707840
0.211656010 0.338538570 0.002486810
0.844557370 0.199445090 0.921876560
0.210176160 0.386609490 0.658814920
0.061668620 0.033859570 0.526852120
0.924591940 0.235427550 0.703886900
0.086486380 0.606171950 0.756431180
0.120005590 0.938053490 0.313922580
0.316952790 0.250170300 0.095091190
0.548074280 0.464992970 0.111640610
0.180115180 0.662891440 0.053847850
0.874797140 0.546394560 0.043843130
0.643648080 0.429305260 0.721497550
0.229340300 0.201065380 0.960690520
0.145540400 0.462960180 0.029594820
0.857509530 0.328016510 0.855827380
0.882359050 0.084024750 0.000090120
0.544774850 0.127136450 0.780674790
0.398157160 0.752809220 0.404454370
0.096141180 0.447258180 0.599773210
0.311402770 0.290969600 0.695930230
0.194368150 0.017474640 0.472704040
0.940892570 0.112060180 0.519730330
0.980893540 0.735956680 0.406887470
0.493986230 0.448799630 0.340450080
0.048699490 0.191484560 0.762832030
0.833377120 0.320438520 0.630097050
0.946396590 0.633437390 0.739372940
0.207582960 0.528772510 0.767875600
0.201640620 0.919691680 0.700445020
0.694846970 0.233715610 0.571182480
0.014880230 0.031808590 0.338152550
0.243684860 0.877273510 0.276710540
0.400347960 0.133774200 0.106304710
0.147308620 0.318594090 0.186341190
0.427075880 0.478266280 0.855872910
0.739964880 0.956941890 0.660125730
0.529433140 0.430372130 0.977159150
0.465566630 0.416802340 0.204426240
0.203740400 0.709182770 0.186353070
0.195631500 0.601396720 0.925661890
0.883346570 0.815848680 0.983540400
0.628147730 0.947611720 0.395772840
0.753204190 0.520439490 0.112720580
0.975124900 0.558422390 0.943098650
0.757119470 0.475827050 0.646415350
0.571628890 0.374975320 0.832323510
0.382122830 0.373259610 0.501093830
0.863184880 0.346527580 0.201096270
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
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030632401 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.030632401 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.030632401 0.000000000 0.000000000 0.500000000
Length of vectors
0.030632401 0.030632401 0.030632401
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030632 0.000000 0.000000 1.000000
0.000000 0.030632 0.000000 1.000000
0.000000 0.000000 0.030632 1.000000
0.030632 0.030632 0.000000 1.000000
0.000000 0.030632 0.030632 1.000000
0.030632 0.000000 0.030632 1.000000
0.030632 0.030632 0.030632 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 2604
number of dos NEDOS = 3000 number of ions NIONS = 420
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 5989 max aug-charges IRDMAX= 3957
dimension x,y,z NGX = 108 NGY = 108 NGZ = 108
dimension x,y,z NGXF= 216 NGYF= 216 NGZF= 216
support grid NGXF= 216 NGYF= 216 NGZF= 216
ions per type = 222 150 12 36
NGX,Y,Z is equivalent to a cutoff of 11.00, 11.00, 11.00 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.00, 22.00, 22.00 a.u.
SYSTEM = Optical_PMDABAPP_2_3chains_geomfrom958
POSCAR = Optical_PMDABAPP_2_3chains_geomfrom958
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 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. 26.62 26.62 26.62*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 = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00025 -0.00025 -0.00025 -0.00025
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.609E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 1.00 14.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.75 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1314.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.96E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.35 69.87
Fermi-wavevector in a.u.,A,eV,Ry = 1.098545 2.075948 16.419512 1.206800
Thomas-Fermi vector in A = 2.234924
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant during run
non-spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
no mixing
using additional bands 1947
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4348.77
direct lattice vectors reciprocal lattice vectors
16.322585760 0.000000000 0.000000000 0.061264803 0.000000000 0.000000000
0.000000000 16.322585760 0.000000000 0.000000000 0.061264803 0.000000000
0.000000000 0.000000000 16.322585760 0.000000000 0.000000000 0.061264803
length of vectors
16.322585760 16.322585760 16.322585760 0.061264803 0.061264803 0.061264803
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.03063240 0.00000000 0.00000000 0.125
0.00000000 0.03063240 0.00000000 0.125
0.00000000 0.00000000 0.03063240 0.125
0.03063240 0.03063240 0.00000000 0.125
0.00000000 0.03063240 0.03063240 0.125
0.03063240 0.00000000 0.03063240 0.125
0.03063240 0.03063240 0.03063240 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.07308875 0.33521843 0.00610856
0.10108941 0.25432423 0.01204498
0.04837809 0.18798164 0.01108454
0.99587913 0.35470461 0.97754581
0.94748467 0.28632929 0.96328767
0.96822894 0.20736743 0.99116228
0.14408727 0.38991595 0.01396087
0.18864219 0.25591233 0.99224182
0.89580448 0.15323779 0.97581827
0.87831271 0.27793074 0.90767416
0.76862590 0.17513276 0.88912086
0.74699104 0.09324327 0.87914912
0.67023468 0.07425936 0.84745098
0.71465996 0.23724357 0.86507286
0.64069340 0.21750212 0.83024494
0.61773339 0.13650489 0.82152685
0.51483873 0.04927151 0.77122614
0.48855099 0.00447587 0.83895449
0.46172951 0.92442248 0.82731010
0.50953641 0.01778637 0.69271637
0.47926572 0.93854569 0.68218260
0.45922422 0.88845662 0.74879264
0.43418684 0.79834880 0.74121751
0.43345507 0.76961503 0.65347667
0.37017193 0.72084235 0.62304516
0.35825745 0.71539214 0.53941773
0.49950268 0.78575553 0.60080781
0.49197991 0.77482064 0.51676528
0.41638226 0.75002121 0.48766855
0.37735412 0.67682503 0.37763444
0.41824381 0.60876490 0.41263701
0.38496731 0.53378438 0.40152517
0.30958158 0.66888082 0.32495383
0.28349764 0.59199934 0.30546422
0.31949421 0.51837624 0.34249077
0.49868946 0.74291495 0.77889514
0.35251865 0.78708187 0.78801850
0.19763518 0.25914941 0.60669282
0.12618314 0.30084810 0.58390115
0.05967086 0.25891345 0.54982181
0.21345273 0.17904547 0.58588201
0.15127979 0.13976684 0.54483720
0.07390622 0.17580277 0.53536953
0.24921953 0.31095841 0.65852820
0.13820560 0.38611090 0.61175150
0.01656679 0.10749709 0.52366007
0.14507523 0.05579552 0.51316424
0.03192825 0.95399250 0.51775741
0.94952430 0.93695376 0.50015750
0.92894477 0.86090106 0.46888890
0.08771793 0.88893219 0.52455153
0.06761672 0.81281235 0.49213528
0.99119349 0.80405102 0.45480650
0.92733875 0.73636451 0.34180206
0.89526948 0.80599931 0.30432362
0.82549427 0.79672767 0.25611586
0.90685932 0.65879945 0.31267026
0.83699508 0.65078177 0.26586044
0.78809974 0.71991774 0.24964477
0.70295530 0.70418689 0.21560899
0.65278923 0.63317830 0.25273196
0.58005092 0.61711751 0.21365293
0.52066837 0.55474922 0.24258503
0.67186054 0.58370925 0.32187545
0.61843800 0.52369640 0.35273491
0.54465233 0.50932223 0.31562981
0.43122456 0.41587599 0.28259374
0.35012436 0.46198296 0.27135251
0.28452019 0.40983260 0.23470214
0.41830411 0.32792364 0.30892061
0.35201689 0.28706202 0.27991513
0.28549095 0.32713719 0.23606064
0.64451069 0.77853755 0.20458765
0.73081937 0.68305631 0.12954021
0.95108231 0.37239290 0.70001092
0.01669800 0.33563765 0.74185094
0.08095596 0.38097569 0.77502739
0.94087238 0.45533292 0.69171344
0.00151651 0.49889959 0.73023665
0.07260418 0.46517720 0.76513213
0.89377649 0.31014698 0.67254327
0.00265082 0.24631682 0.74004960
0.13249773 0.53416756 0.76786435
0.00415072 0.58649921 0.74058055
0.11354704 0.68582903 0.73745300
0.17821481 0.69646442 0.68350028
0.20454297 0.77507606 0.66577231
0.07027817 0.75384494 0.76695015
0.09762153 0.83271625 0.75021859
0.16827947 0.84254613 0.70272326
0.26615275 0.94358423 0.65020450
0.29052337 0.90950645 0.57520170
0.33719275 0.95607732 0.52110851
0.30446060 0.01536114 0.67653948
0.35196861 0.05946043 0.62183134
0.36068198 0.03605671 0.53952351
0.39048348 0.09621919 0.47395255
0.47057470 0.13071915 0.50390383
0.54223922 0.10379390 0.46772662
0.61704769 0.13562861 0.49035004
0.47584248 0.18869332 0.56735904
0.55104357 0.21853361 0.59362931
0.62197522 0.19436265 0.55232440
0.74957454 0.22564732 0.50569399
0.78868018 0.15157357 0.49041326
0.82284153 0.13590997 0.41383540
0.75111136 0.28843226 0.44821383
0.78493271 0.27136874 0.37228464
0.81928365 0.19560308 0.35322464
0.39592241 0.05513199 0.38989452
0.33456900 0.17047522 0.45861855
0.21195902 0.02145918 0.24581805
0.14285386 0.06855141 0.26673955
0.13887312 0.15242912 0.25073774
0.27678012 0.05651110 0.20288506
0.27391075 0.14010533 0.18290616
0.20791427 0.18914588 0.21220178
0.19828741 0.93682433 0.27802347
0.08243002 0.01481514 0.31009067
0.21013888 0.28125467 0.20543909
0.33889033 0.17435033 0.12478294
0.34709460 0.28966222 0.03089533
0.29565050 0.36497686 0.00924549
0.32038645 0.41787372 0.93809187
0.41172531 0.27242071 0.97551160
0.43441722 0.33115669 0.91753726
0.39740780 0.41118895 0.90626485
0.48562196 0.54543754 0.87297907
0.48628741 0.61187774 0.92975906
0.55316990 0.66518801 0.93800330
0.54795000 0.55326155 0.81572476
0.61525965 0.60569967 0.82497521
0.62264213 0.66353993 0.88819808
0.69584876 0.72270493 0.90364713
0.70851835 0.79646838 0.85041700
0.79339843 0.81751596 0.82489622
0.80176359 0.89274797 0.77711907
0.64477713 0.84700151 0.82925540
0.65642419 0.90307583 0.76633872
0.73436446 0.91799263 0.73424830
0.79143723 0.02453811 0.66734580
0.75057718 0.09753823 0.68034592
0.79558795 0.16722629 0.69522011
0.87662994 0.01767954 0.66913948
0.92207702 0.08777592 0.68550115
0.88104125 0.16198859 0.69583998
0.68720046 0.77226525 0.98324961
0.77267662 0.66974140 0.91068795
0.42755124 0.54529447 0.12721754
0.42510836 0.51431247 0.04915508
0.35940864 0.54305892 0.99904665
0.37666184 0.61058273 0.15494580
0.30402163 0.62306423 0.11162903
0.29679617 0.58616544 0.03451352
0.49318751 0.49737055 0.17301923
0.50241333 0.46456685 0.03871297
0.22047907 0.61457931 0.99511542
0.22742049 0.67145712 0.12569686
0.10370615 0.70140582 0.03818237
0.09560497 0.75125054 0.96816895
0.02274213 0.79103360 0.95212115
0.03639079 0.69277085 0.09145596
0.96237001 0.73092997 0.07433286
0.95179324 0.78081248 0.00242303
0.80995613 0.75921307 0.75133079
0.87164321 0.76494771 0.69161453
0.86430713 0.71993513 0.61944541
0.74505436 0.70675219 0.73566953
0.74141477 0.65745430 0.66841056
0.79682210 0.66826063 0.60597899
0.76485757 0.64926309 0.52212255
0.73737737 0.73474945 0.49226795
0.73677404 0.75140895 0.40930609
0.70166173 0.82219542 0.37823000
0.70612277 0.79603035 0.54464481
0.66928798 0.86692837 0.51405293
0.66489358 0.87851375 0.42965959
0.57598011 0.93230781 0.32943348
0.59508909 0.96170984 0.25156433
0.53998376 0.94827073 0.18709892
0.50214630 0.89166404 0.34336835
0.44764832 0.87812871 0.27904947
0.46676815 0.90586222 0.20041894
0.83105755 0.60353424 0.47438798
0.68723379 0.59572604 0.52003004
0.83925644 0.50275167 0.91523454
0.77234006 0.48924181 0.96733438
0.69785214 0.46528028 0.93582272
0.83339744 0.49853285 0.83044084
0.75891898 0.47075492 0.79794492
0.69594976 0.45050444 0.85220775
0.90666900 0.53947295 0.96419606
0.79460350 0.51754675 0.05086387
0.62838763 0.41652282 0.80522456
0.72508301 0.46049095 0.71241779
0.57858221 0.41923626 0.66300339
0.49635364 0.41889115 0.68981725
0.43104729 0.41118916 0.63602631
0.59203907 0.40939505 0.57917235
0.52654648 0.39693984 0.52511661
0.44512673 0.39745089 0.55341460
0.30379690 0.40665086 0.49914577
0.28485903 0.48685741 0.52473661
0.21191333 0.52332487 0.49895989
0.24596107 0.36344612 0.45301032
0.17381345 0.40236407 0.42678417
0.15687731 0.48446263 0.44524452
0.08439513 0.53343892 0.41055414
0.03064174 0.48306799 0.35132705
0.02088649 0.49770358 0.26690972
0.96400572 0.45457833 0.21836205
0.98488843 0.41731538 0.38225963
0.93129645 0.37113438 0.33421903
0.91576417 0.39247023 0.25239050
0.78184977 0.36560663 0.18253998
0.72513908 0.39700369 0.23806846
0.64429308 0.41117774 0.21496969
0.74949425 0.34396843 0.10533772
0.67034572 0.36775141 0.08048646
0.61831949 0.41311307 0.13320018
0.03034878 0.56013646 0.48333859
0.11402628 0.61264004 0.36875070
0.06933066 0.12576440 0.02120619
0.97986884 0.41656217 0.95860291
0.65441347 0.01050082 0.84011914
0.79061954 0.04499200 0.89332990
0.73316230 0.30077965 0.86945967
0.59916297 0.26375668 0.80751567
0.44127768 0.88963585 0.88080473
0.49056706 0.03251922 0.89967827
0.52989019 0.05384788 0.64018628
0.47183129 0.91689466 0.61957814
0.30336996 0.68772048 0.51316775
0.32703257 0.69129557 0.66419815
0.55710844 0.81013255 0.62419796
0.54323274 0.78709857 0.47607504
0.41240485 0.48070877 0.42888190
0.46711027 0.61699515 0.45768677
0.27881601 0.72275823 0.30045416
0.23391717 0.58264451 0.26208121
0.48341605 0.67882484 0.76634852
0.50160329 0.75116922 0.84502143
0.55903501 0.75448607 0.75206726
0.32022247 0.73009082 0.77283325
0.31154788 0.83876229 0.77563467
0.36349754 0.78502305 0.85456220
0.00009751 0.28605726 0.53826321
0.26872003 0.14810595 0.60459891
0.86588108 0.84874170 0.45099871
0.90380232 0.98461714 0.50725163
0.14827298 0.89853918 0.55079500
0.11024324 0.76129920 0.49298306
0.79609858 0.85178718 0.23203224
0.91887753 0.86704068 0.31723089
0.94091849 0.60499951 0.33199784
0.81512133 0.58995722 0.24767887
0.46249868 0.58737493 0.25734292
0.56109461 0.64870676 0.15728316
0.73095537 0.58900490 0.35075360
0.63493009 0.48269064 0.40294223
0.23031889 0.44183296 0.21272572
0.36541544 0.50912397 0.22643182
0.46242382 0.30073215 0.35063885
0.34377298 0.22219019 0.29191210
0.60654568 0.77105936 0.14903216
0.67814774 0.83648454 0.19559324
0.60132810 0.78635790 0.25548817
0.68088374 0.65421344 0.09513867
0.78161047 0.64085883 0.13149484
0.75313418 0.74008179 0.10273026
0.27271152 0.48349814 0.37506103
0.22746240 0.43811447 0.69133526
0.13385946 0.35207093 0.80330894
0.88836001 0.48282387 0.66088188
0.25887011 0.78310936 0.62963089
0.20922677 0.64297916 0.65824625
0.01709941 0.74407598 0.80554498
0.06737359 0.88602929 0.77708611
0.34766660 0.93074553 0.46041990
0.26827365 0.85176272 0.55163592
0.29458012 0.03780533 0.73865684
0.38048913 0.11502477 0.64488787
0.67020201 0.11599149 0.45609593
0.54081554 0.05918665 0.41863310
0.42135263 0.21387898 0.59666125
0.55340231 0.26355784 0.64265941
0.85209147 0.07710596 0.40164207
0.78714648 0.10358226 0.53642175
0.72291073 0.34744105 0.46192471
0.78531485 0.31828396 0.32586478
0.41953365 0.09884318 0.34424047
0.33431773 0.03543157 0.37087467
0.43563358 0.00137095 0.38895433
0.36712521 0.21104744 0.41621268
0.32451619 0.20769628 0.51314492
0.27551041 0.15166861 0.43212488
0.08374573 0.18810819 0.26544690
0.32989171 0.02147969 0.18150381
0.27495611 0.45979955 0.91273719
0.29890536 0.40543948 0.06436539
0.44533127 0.21468357 0.97873760
0.48194409 0.31577243 0.87425859
0.54822309 0.71272499 0.98479500
0.43571911 0.63022299 0.96801004
0.54097888 0.52141889 0.75809721
0.66400243 0.59513775 0.78104815
0.86280921 0.91739426 0.76782607
0.83779101 0.81290471 0.87710849
0.58461608 0.83820639 0.85598659
0.60588651 0.93820481 0.74164305
0.76402207 0.22457378 0.70448614
0.68392974 0.09761982 0.67751931
0.90713514 0.95949126 0.65697886
0.98861358 0.08630244 0.68818108
0.74873333 0.79680563 0.99787057
0.67006753 0.72796132 0.02928721
0.64164836 0.82156073 0.98182104
0.82992186 0.70449788 0.91255437
0.77624621 0.62633957 0.86008536
0.76774870 0.63718883 0.96883793
0.84483020 0.18537252 0.29249152
0.09933236 0.89114373 0.35024204
0.35726396 0.54504890 0.93333108
0.39585326 0.65321486 0.20280434
0.01766137 0.83330859 0.90071724
0.14741496 0.75948808 0.92661594
0.04237143 0.65567734 0.14685527
0.91056170 0.72478374 0.11613852
0.90967179 0.72891595 0.57111480
0.92486463 0.80433022 0.69887751
0.69067060 0.70665529 0.77255370
0.68813568 0.61861933 0.66147137
0.70349410 0.83687369 0.31388603
0.76758509 0.70903627 0.36860473
0.71006134 0.78993683 0.61097873
0.64364120 0.91215767 0.55577458
0.55425528 0.97164109 0.12614211
0.65326680 0.99303731 0.24153637
0.48638594 0.87437895 0.40566376
0.38850275 0.84995179 0.29142085
0.81305826 0.58477802 0.41279237
0.84669393 0.54720834 0.50827770
0.88581907 0.64137038 0.46852348
0.66443902 0.59732176 0.45749923
0.63736083 0.61986626 0.55799705
0.70047146 0.53219674 0.53771707
0.64126238 0.46170968 0.97038942
0.88370827 0.52032382 0.79421707
0.36941834 0.41022993 0.66144630
0.47951278 0.42315775 0.75365592
0.65446149 0.40783432 0.55640802
0.53958153 0.38438057 0.46099832
0.20348377 0.58849405 0.51145064
0.32880117 0.52099710 0.56146931
0.25908654 0.30127179 0.43249815
0.13007267 0.36700875 0.39071433
0.96103194 0.46580572 0.15242640
0.05629563 0.54552484 0.23632143
0.99044051 0.40108192 0.44698261
0.90479805 0.31729596 0.36274134
0.60027421 0.41815240 0.26381801
0.74100279 0.41253392 0.30072994
0.78885007 0.31487458 0.06021033
0.65235513 0.35340615 0.01825791
0.98280730 0.60139049 0.46138297
0.06696922 0.59255952 0.52954138
0.00270242 0.50797674 0.51473097
0.06473253 0.65755784 0.36276140
0.13776964 0.60217542 0.30720003
0.16277999 0.64234576 0.40432331
0.42347378 0.89531996 0.15037116
0.90496563 0.57671072 0.08970784
0.21165601 0.33853857 0.00248681
0.84455737 0.19944509 0.92187656
0.21017616 0.38660949 0.65881492
0.06166862 0.03385957 0.52685212
0.92459194 0.23542755 0.70388690
0.08648638 0.60617195 0.75643118
0.12000559 0.93805349 0.31392258
0.31695279 0.25017030 0.09509119
0.54807428 0.46499297 0.11164061
0.18011518 0.66289144 0.05384785
0.87479714 0.54639456 0.04384313
0.64364808 0.42930526 0.72149755
0.22934030 0.20106538 0.96069052
0.14554040 0.46296018 0.02959482
0.85750953 0.32801651 0.85582738
0.88235905 0.08402475 0.00009012
0.54477485 0.12713645 0.78067479
0.39815716 0.75280922 0.40445437
0.09614118 0.44725818 0.59977321
0.31140277 0.29096960 0.69593023
0.19436815 0.01747464 0.47270404
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position of ions in cartesian coordinates (Angst):
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1.65004056 4.15122906 0.19660522
0.78965552 3.06834644 0.18092835
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6.04216307 11.76601108 10.16970806
5.84768795 11.67704956 8.80469216
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3.22591717 4.22998847 9.90279558
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12.29423999 8.49491821 1.83989133
15.91655981 9.11489735 15.39380859
12.35814748 7.76672783 10.55116999
9.33046158 6.12056682 13.58567187
6.23723266 6.09256199 8.17914701
14.08940923 5.65622614 3.28241111
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 78997
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 79030
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 79030
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 79030
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 79140
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 79140
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 79140
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 78792
maximum and minimum number of plane-waves per node : 79140 78792
maximum number of plane-waves: 79140
maximum index in each direction:
IXMAX= 26 IYMAX= 26 IZMAX= 26
IXMIN= -27 IYMIN= -27 IZMIN= -27
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
NGX is ok and might be reduce to 108
NGY is ok and might be reduce to 108
NGZ is ok and might be reduce to 108
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 9699961. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 139657. kBytes
fftplans : 118750. kBytes
grid : 294181. kBytes
one-center: 1290. kBytes
wavefun : 9116083. kBytes
initial charge density was supplied:
number of electron 1313.9999995 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5774
Maximum index for augmentation-charges 1238 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.109
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 41673
total energy-change (2. order) : 0.3817920E+04 (-0.4186377E+05)
number of electron 1313.9999995 magnetization
augmentation part 1313.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = -2371.03161460
-Hartree energ DENC = -49470.29475813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4748.70256228
PAW double counting = 121109.80492898 -121351.87445570
entropy T*S EENTRO = -0.02663408
eigenvalues EBANDS = -3934.60044755
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3817.91970823 eV
energy without entropy = 3817.94634231 energy(sigma->0) = 3817.93302527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 50262
total energy-change (2. order) :-0.6382866E+04 (-0.6017243E+04)
number of electron 1313.9999995 magnetization
augmentation part 1313.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = -2371.03161460
-Hartree energ DENC = -49470.29475813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4748.70256228
PAW double counting = 121109.80492898 -121351.87445570
entropy T*S EENTRO = -0.04781155
eigenvalues EBANDS = -10317.44534570
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2564.94636739 eV
energy without entropy = -2564.89855584 energy(sigma->0) = -2564.92246162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 49002
total energy-change (2. order) :-0.2853209E+03 (-0.2799805E+03)
number of electron 1313.9999995 magnetization
augmentation part 1313.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = -2371.03161460
-Hartree energ DENC = -49470.29475813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4748.70256228
PAW double counting = 121109.80492898 -121351.87445570
entropy T*S EENTRO = -0.04994543
eigenvalues EBANDS = -10602.76407596
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2850.26723153 eV
energy without entropy = -2850.21728611 energy(sigma->0) = -2850.24225882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 48165
total energy-change (2. order) :-0.2334287E+01 (-0.2333391E+01)
number of electron 1313.9999995 magnetization
augmentation part 1313.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = -2371.03161460
-Hartree energ DENC = -49470.29475813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4748.70256228
PAW double counting = 121109.80492898 -121351.87445570
entropy T*S EENTRO = -0.04986687
eigenvalues EBANDS = -10605.09844137
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2852.60151838 eV
energy without entropy = -2852.55165152 energy(sigma->0) = -2852.57658495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 49029
total energy-change (2. order) :-0.1800741E-01 (-0.1800702E-01)
number of electron 1313.9999995 magnetization
augmentation part 1313.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = -2371.03161460
-Hartree energ DENC = -49470.29475813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4748.70256228
PAW double counting = 121109.80492898 -121351.87445570
entropy T*S EENTRO = -0.04986639
eigenvalues EBANDS = -10605.11644926
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2852.61952580 eV
energy without entropy = -2852.56965941 energy(sigma->0) = -2852.59459260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 43090
total energy-change (2. order) :-0.1875954E-03 (-0.1875954E-03)
number of electron 1313.9999995 magnetization
augmentation part 1313.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = -2371.03161460
-Hartree energ DENC = -49470.29475813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4748.70256228
PAW double counting = 121109.80492898 -121351.87445570
entropy T*S EENTRO = -0.04986639
eigenvalues EBANDS = -10605.11663686
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2852.61971339 eV
energy without entropy = -2852.56984700 energy(sigma->0) = -2852.59478020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 51553
total energy-change (2. order) :-0.2623323E-04 (-0.2458195E-04)
number of electron 1313.9999995 magnetization
augmentation part 1313.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = -2371.03161460
-Hartree energ DENC = -49470.29475813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4748.70256228
PAW double counting = 121109.80492898 -121351.87445570
entropy T*S EENTRO = -0.04986639
eigenvalues EBANDS = -10605.11666309
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2852.61973963 eV
energy without entropy = -2852.56987324 energy(sigma->0) = -2852.59480643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 47111
total energy-change (2. order) :-0.5475144E-05 (-0.5302257E-05)
number of electron 1313.9999995 magnetization
augmentation part 1313.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = -2371.03161460
-Hartree energ DENC = -49470.29475813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4748.70256228
PAW double counting = 121109.80492898 -121351.87445570
entropy T*S EENTRO = -0.04986639
eigenvalues EBANDS = -10605.11666857
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2852.61974510 eV
energy without entropy = -2852.56987871 energy(sigma->0) = -2852.59481191
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215
(the norm of the test charge is 1.0000)
1 -54.7747 2 -54.7030 3 -54.6514 4 -54.6569 5 -54.7553
6 -54.8434 7 -56.7100 8 -56.7065 9 -56.8009 10 -56.8212
11 -54.8329 12 -53.8247 13 -53.7339 14 -53.7495 15 -53.5105
16 -55.2172 17 -55.2506 18 -54.0066 19 -54.0243 20 -53.7946
21 -53.7940 22 -54.1149 23 -54.2277 24 -54.2530 25 -54.1225
26 -54.2379 27 -54.0885 28 -54.0624 29 -55.5638 30 -56.0887
31 -54.3118 32 -54.3960 33 -54.2001 34 -54.5493 35 -54.4802
36 -53.2871 37 -53.3519 38 -54.6052 39 -54.8543 40 -54.8158
41 -54.5060 42 -54.7890 43 -54.8718 44 -56.6793 45 -56.7649
46 -56.6888 47 -56.9375 48 -55.0972 49 -53.9642 50 -53.9676
51 -54.1046 52 -54.1029 53 -55.5204 54 -55.3217 55 -53.8326
56 -53.8110 57 -53.7487 58 -53.7751 59 -54.0488 60 -54.2591
61 -54.4425 62 -54.2965 63 -55.0085 64 -54.2926 65 -54.3142
66 -56.0540 67 -57.1558 68 -54.6994 69 -54.2902 70 -54.2312
71 -54.3028 72 -54.4236 73 -53.3483 74 -53.0723 75 -54.5530
76 -54.7324 77 -54.7475 78 -54.4363 79 -54.6066 80 -54.7807
81 -56.5438 82 -56.7074 83 -56.9055 84 -56.6083 85 -54.9420
86 -54.1104 87 -53.8399 88 -53.9362 89 -53.9795 90 -55.4495
91 -55.3182 92 -53.8173 93 -53.6733 94 -53.6748 95 -53.6459
96 -53.7687 97 -53.8139 98 -53.3999 99 -53.1513 100 -53.1135
101 -53.3635 102 -53.3410 103 -54.7540 104 -54.6378 105 -53.2056
106 -53.2505 107 -53.4048 108 -53.2630 109 -53.1970 110 -52.8957
111 -53.1179 112 -54.6335 113 -54.6450 114 -54.5528 115 -54.4152
116 -54.5851 117 -54.6975 118 -56.7056 119 -56.7062 120 -56.0317
121 -56.0881 122 -55.4800 123 -55.4828 124 -54.5872 125 -53.9942
126 -54.5405 127 -55.8412 128 -55.9106 129 -54.3034 130 -54.2170
131 -54.1462 132 -54.1946 133 -54.4074 134 -54.5538 135 -55.0239
136 -54.4141 137 -54.6563 138 -54.2085 139 -54.5002 140 -55.6077
141 -55.1234 142 -53.6596 143 -53.6605 144 -53.9092 145 -53.8782
146 -54.8344 147 -53.2950 148 -53.0969 149 -55.1215 150 -55.0185
151 -54.7043 152 -54.8935 153 -54.8951 154 -54.6160 155 -57.0354
156 -56.8791 157 -56.4479 158 -56.5909 159 -54.1226 160 -53.2559
161 -52.8505 162 -53.3338 163 -52.8890 164 -54.0773 165 -54.3958
166 -53.8465 167 -53.6006 168 -53.6185 169 -53.5293 170 -53.7447
171 -53.9466 172 -53.7721 173 -53.4733 174 -53.5078 175 -53.6017
176 -53.6121 177 -55.0111 178 -55.1124 179 -53.7703 180 -53.7816
181 -53.7045 182 -53.6296 183 -53.6632 184 -53.1422 185 -52.9697
186 -54.5639 187 -54.6338 188 -54.3986 189 -54.5280 190 -54.8000
191 -54.6886 192 -56.6616 193 -56.6814 194 -56.7857 195 -56.9718
196 -55.2529 197 -53.9622 198 -53.9931 199 -54.1287 200 -54.0913
201 -55.5626 202 -55.6743 203 -54.2668 204 -54.1524 205 -54.1119
206 -54.0319 207 -54.1717 208 -54.2023 209 -53.9995 210 -53.8783
211 -53.8767 212 -53.7738 213 -53.7155 214 -55.2892 215 -55.2965
216 -53.8176 217 -53.7898 218 -53.7804 219 -53.9082 220 -55.0939
221 -52.9788 222 -53.1004 223 -37.6385 224 -37.7235 225 -37.2959
226 -36.9980 227 -37.1410 228 -36.9489 229 -37.3483 230 -37.3183
231 -37.0431 232 -37.0261 233 -37.8355 234 -37.5796 235 -37.3519
236 -37.4275 237 -37.6131 238 -37.6716 239 -37.1885 240 -37.7171
241 -36.7357 242 -36.8882 243 -36.8440 244 -36.7494 245 -36.6755
246 -36.7912 247 -37.8817 248 -37.6503 249 -37.2538 250 -37.0656
251 -37.3812 252 -37.5172 253 -37.1698 254 -37.2107 255 -37.2200
256 -37.1092 257 -38.1972 258 -37.5620 259 -37.6217 260 -37.7172
261 -37.4031 262 -38.0371 263 -37.5071 264 -37.5229 265 -36.7185
266 -36.7704 267 -36.5384 268 -36.7890 269 -36.6429 270 -36.6109
271 -37.6145 272 -39.3949 273 -37.8144 274 -37.3876 275 -37.6183
276 -37.5466 277 -37.0283 278 -37.3389 279 -36.9716 280 -37.4817
281 -37.0190 282 -37.0415 283 -36.5897 284 -36.5641 285 -36.7783
286 -36.7452 287 -36.4358 288 -36.6148 289 -36.9979 290 -36.8434
291 -36.3631 292 -36.3292 293 -36.3788 294 -36.6060 295 -36.7145
296 -36.5434 297 -37.4111 298 -37.1829 299 -37.6252 300 -37.8527
301 -36.9841 302 -37.2285 303 -37.5538 304 -37.8005 305 -37.6961
306 -37.5966 307 -37.8782 308 -36.7860 309 -37.6132 310 -37.6500
311 -36.8388 312 -37.0577 313 -37.3745 314 -37.1188 315 -36.4099
316 -37.0797 317 -36.9090 318 -36.4827 319 -36.6676 320 -36.7870
321 -36.5439 322 -39.5794 323 -37.8464 324 -38.0794 325 -36.4284
326 -36.5687 327 -36.7143 328 -36.3597 329 -36.9236 330 -37.1490
331 -37.6047 332 -37.1999 333 -37.1961 334 -37.0514 335 -36.8664
336 -36.9508 337 -36.9654 338 -37.1040 339 -37.2053 340 -36.7224
341 -36.7920 342 -36.4777 343 -36.6748 344 -36.6262 345 -36.5558
346 -36.3972 347 -37.3963 348 -37.6586 349 -37.3262 350 -37.0970
351 -37.2949 352 -37.3741 353 -37.5176 354 -37.6363 355 -37.4106
356 -37.1653 357 -37.1898 358 -37.1235 359 -37.0735 360 -36.9964
361 -37.4665 362 -37.4215 363 -37.1836 364 -37.0986 365 -36.5054
366 -36.4822 367 -36.3393 368 -36.5015 369 -36.7448 370 -36.7306
371 -36.9516 372 -39.6686 373 -70.1298 374 -70.3093 375 -69.9060
376 -70.3882 377 -70.1829 378 -70.1972 379 -69.8519 380 -68.3289
381 -70.3063 382 -69.9589 383 -69.9241 384 -70.4645 385 -75.3643
386 -75.4602 387 -75.6028 388 -75.4917 389 -76.7329 390 -77.4036
391 -75.4865 392 -75.4096 393 -75.7454 394 -75.2550 395 -77.1074
396 -77.4812 397 -75.3888 398 -75.3130 399 -75.4759 400 -75.6215
401 -76.9937 402 -76.0466 403 -75.3500 404 -75.3626 405 -74.7686
406 -75.1116 407 -76.6324 408 -76.6506 409 -75.4899 410 -76.7703
411 -75.2015 412 -75.1184 413 -73.3675 414 -76.3159 415 -75.4125
416 -75.3569 417 -75.6306 418 -75.4873 419 -77.1239 420 -76.5058
E-fermi : 1.1594 XC(G=0): -7.7972 alpha+bet : -6.9283
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4642 2.00000
2 -23.0824 2.00000
3 -22.6192 2.00000
4 -22.3946 2.00000
5 -22.3704 2.00000
6 -22.3317 2.00000
7 -22.3222 2.00000
8 -22.1480 2.00000
9 -22.0982 2.00000
10 -22.0615 2.00000
11 -22.0495 2.00000
12 -22.0183 2.00000
13 -21.9357 2.00000
14 -21.9189 2.00000
15 -21.8743 2.00000
16 -21.8529 2.00000
17 -21.7580 2.00000
18 -21.7062 2.00000
19 -21.6384 2.00000
20 -21.6276 2.00000
21 -21.6248 2.00000
22 -21.5909 2.00000
23 -21.5228 2.00000
24 -21.5176 2.00000
25 -21.4972 2.00000
26 -21.4715 2.00000
27 -21.3630 2.00000
28 -21.3336 2.00000
29 -21.3286 2.00000
30 -21.3178 2.00000
31 -21.2512 2.00000
32 -21.1771 2.00000
33 -21.0833 2.00000
34 -20.9730 2.00000
35 -20.7446 2.00000
36 -19.4560 2.00000
37 -19.4293 2.00000
38 -19.4233 2.00000
39 -19.4161 2.00000
40 -19.3629 2.00000
41 -19.3520 2.00000
42 -19.2831 2.00000
43 -19.0225 2.00000
44 -18.9606 2.00000
45 -18.9423 2.00000
46 -18.8105 2.00000
47 -18.7634 2.00000
48 -18.0037 2.00000
49 -17.7542 2.00000
50 -17.5977 2.00000
51 -17.4901 2.00000
52 -17.4414 2.00000
53 -17.4144 2.00000
54 -17.3545 2.00000
55 -17.3045 2.00000
56 -17.2019 2.00000
57 -17.1264 2.00000
58 -16.9586 2.00000
59 -16.9027 2.00000
60 -16.8777 2.00000
61 -16.8547 2.00000
62 -16.7744 2.00000
63 -16.7688 2.00000
64 -16.6666 2.00000
65 -16.6172 2.00000
66 -16.5901 2.00000
67 -16.5557 2.00000
68 -16.5005 2.00000
69 -16.4588 2.00000
70 -16.4017 2.00000
71 -16.3864 2.00000
72 -16.3017 2.00000
73 -16.2797 2.00000
74 -16.2200 2.00000
75 -16.0736 2.00000
76 -16.0531 2.00000
77 -15.8684 2.00000
78 -15.8364 2.00000
79 -15.8058 2.00000
80 -15.6808 2.00000
81 -15.5922 2.00000
82 -15.4432 2.00000
83 -15.4119 2.00000
84 -15.3892 2.00000
85 -15.3823 2.00000
86 -15.3163 2.00000
87 -15.2202 2.00000
88 -15.1952 2.00000
89 -15.0345 2.00000
90 -15.0154 2.00000
91 -14.9371 2.00000
92 -14.7681 2.00000
93 -14.6953 2.00000
94 -14.6322 2.00000
95 -14.6045 2.00000
96 -14.6006 2.00000
97 -14.5384 2.00000
98 -14.5150 2.00000
99 -14.4346 2.00000
100 -14.4003 2.00000
101 -14.3488 2.00000
102 -14.3003 2.00000
103 -14.2315 2.00000
104 -14.2184 2.00000
105 -14.1882 2.00000
106 -14.1716 2.00000
107 -14.1201 2.00000
108 -13.9707 2.00000
109 -13.9681 2.00000
110 -13.9390 2.00000
111 -13.9068 2.00000
112 -13.8794 2.00000
113 -13.8572 2.00000
114 -13.8346 2.00000
115 -13.8059 2.00000
116 -13.7672 2.00000
117 -13.7154 2.00000
118 -13.7046 2.00000
119 -13.6684 2.00000
120 -13.6429 2.00000
121 -13.6235 2.00000
122 -13.5774 2.00000
123 -13.5615 2.00000
124 -13.5333 2.00000
125 -13.5273 2.00000
126 -13.4804 2.00000
127 -13.4597 2.00000
128 -13.4463 2.00000
129 -13.4154 2.00000
130 -13.3926 2.00000
131 -13.3147 2.00000
132 -13.2706 2.00000
133 -13.1834 2.00000
134 -13.1747 2.00000
135 -13.1236 2.00000
136 -13.1005 2.00000
137 -12.9976 2.00000
138 -12.9466 2.00000
139 -12.9283 2.00000
140 -12.8561 2.00000
141 -12.7821 2.00000
142 -12.7065 2.00000
143 -12.6860 2.00000
144 -12.5764 2.00000
145 -12.4241 2.00000
146 -12.3358 2.00000
147 -12.3255 2.00000
148 -12.2582 2.00000
149 -12.2376 2.00000
150 -12.1966 2.00000
151 -12.1856 2.00000
152 -12.1675 2.00000
153 -12.1289 2.00000
154 -12.0994 2.00000
155 -12.0884 2.00000
156 -12.0622 2.00000
157 -11.9607 2.00000
158 -11.9288 2.00000
159 -11.8288 2.00000
160 -11.7811 2.00000
161 -11.7446 2.00000
162 -11.7059 2.00000
163 -11.6491 2.00000
164 -11.5473 2.00000
165 -11.4866 2.00000
166 -11.4259 2.00000
167 -11.3932 2.00000
168 -11.3641 2.00000
169 -11.3273 2.00000
170 -11.2838 2.00000
171 -11.2148 2.00000
172 -11.1702 2.00000
173 -11.1493 2.00000
174 -11.1057 2.00000
175 -11.0969 2.00000
176 -11.0039 2.00000
177 -10.9642 2.00000
178 -10.8993 2.00000
179 -10.8284 2.00000
180 -10.7909 2.00000
181 -10.7476 2.00000
182 -10.7314 2.00000
183 -10.7188 2.00000
184 -10.6965 2.00000
185 -10.6489 2.00000
186 -10.6113 2.00000
187 -10.5837 2.00000
188 -10.5282 2.00000
189 -10.4751 2.00000
190 -10.4404 2.00000
191 -10.3934 2.00000
192 -10.3587 2.00000
193 -10.3182 2.00000
194 -10.3069 2.00000
195 -10.2438 2.00000
196 -10.2215 2.00000
197 -10.1862 2.00000
198 -10.1670 2.00000
199 -10.1156 2.00000
200 -10.0818 2.00000
201 -10.0788 2.00000
202 -10.0235 2.00000
203 -10.0047 2.00000
204 -9.9809 2.00000
205 -9.9693 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.012 13.309 -0.000 -0.000 0.001 0.002 0.002 -0.004
13.309 17.692 -0.000 -0.000 0.002 0.002 0.002 -0.005
-0.000 -0.000 -4.162 0.000 0.001 8.141 -0.000 -0.002
-0.000 -0.000 0.000 -4.158 -0.002 -0.000 8.137 0.003
0.001 0.002 0.001 -0.002 -4.167 -0.002 0.003 8.149
0.002 0.002 8.141 -0.000 -0.002 -18.047 -0.001 0.002
0.002 0.002 -0.000 8.137 0.003 -0.001 -18.048 -0.004
-0.004 -0.005 -0.002 0.003 8.149 0.002 -0.004 -18.062
total augmentation occupancy for first ion, spin component: 1
2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.667 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
DFT-D2 method for vdW energy calculation
-------------------------------------------------------------------
Parameters of vdW forcefield:
C6(Jnm^6/mol) R0(A)
-----------------------------
C 1.750 1.452
H 0.140 1.001
N 1.230 1.397
O 0.700 1.342
vdW correction parametrized for the method
IVDW = 1
VDW_RADIUS = 50.000 A
VDW_S6 = 0.750
VDW_SR = 1.000
VDW_D = 20.000
LVDW_EWALD = F
Number of pair interactions contributing to vdW energy:10642513
Edisp (eV): -30.91754
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4348.77
direct lattice vectors reciprocal lattice vectors
16.322585760 0.000000000 0.000000000 0.061264803 0.000000000 0.000000000
0.000000000 16.322585760 0.000000000 0.000000000 0.061264803 0.000000000
0.000000000 0.000000000 16.322585760 0.000000000 0.000000000 0.061264803
length of vectors
16.322585760 16.322585760 16.322585760 0.061264803 0.061264803 0.061264803
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.680E+02 0.488E+02 -.742E+02 -.692E+02 -.482E+02 0.750E+02 0.117E+01 -.493E+00 -.624E+00 -.101E+00 -.627E-01 -.218E+00
0.307E+02 0.230E+03 -.653E+02 -.309E+02 -.231E+03 0.665E+02 0.146E-01 0.131E+01 -.133E+01 -.857E-01 0.108E-01 -.170E+00
-.264E+02 0.316E+03 -.890E+02 0.276E+02 -.319E+03 0.891E+02 -.144E+01 0.291E+01 0.238E+00 -.624E-01 0.808E-01 -.179E+00
0.296E+02 -.221E+02 -.809E+02 -.305E+02 0.253E+02 0.802E+02 0.103E+01 -.340E+01 0.772E+00 -.464E-01 -.352E-01 -.270E+00
-.455E+01 0.767E+02 -.129E+03 0.507E+01 -.755E+02 0.130E+03 -.400E+00 -.133E+01 -.238E+00 -.104E-01 0.999E-02 -.277E+00
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0.832E+02 0.509E+02 -.457E+01 -.870E+02 -.529E+02 0.497E+01 0.426E+01 0.174E+01 0.111E+00 -.190E+00 -.118E+00 -.203E+00
0.599E+02 0.205E+03 0.187E+02 -.634E+02 -.207E+03 -.169E+02 0.373E+01 0.149E+01 -.184E+01 -.164E+00 -.266E-01 -.137E+00
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-.315E+02 0.118E+03 -.154E+03 0.345E+02 -.117E+03 0.158E+03 -.337E+01 -.113E+01 -.258E+01 0.108E+00 0.100E+00 -.226E+00
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0.543E+02 0.339E+02 -.144E+03 -.547E+02 -.316E+02 0.144E+03 0.104E+00 -.233E+01 -.356E+00 0.164E+00 0.682E-01 -.120E+00
0.106E+03 0.237E+02 -.975E+02 -.107E+03 -.212E+02 0.968E+02 0.138E+01 -.254E+01 0.744E+00 0.139E+00 0.367E-01 -.606E-01
0.494E+02 0.606E+02 -.173E+03 -.431E+02 -.592E+02 0.176E+03 -.636E+01 -.135E+01 -.345E+01 0.123E+00 -.259E-01 -.449E-01
0.107E+03 0.101E+02 -.129E+03 -.109E+03 -.169E+02 0.128E+03 0.242E+01 0.660E+01 0.108E+01 0.102E+00 -.195E-01 0.124E-01
0.111E+03 -.349E+02 -.302E+03 -.112E+03 0.352E+02 0.304E+03 0.617E+00 -.457E+00 -.164E+01 0.100E+00 0.119E-01 -.656E-01
0.121E+03 -.216E+02 -.285E+03 -.121E+03 0.209E+02 0.286E+03 0.402E+00 0.685E+00 -.361E+00 0.108E+00 0.581E-01 -.564E-01
0.103E+02 -.445E+02 0.331E+02 -.102E+02 0.453E+02 -.357E+02 -.273E+00 -.103E+01 0.231E+01 0.969E-01 0.799E-02 0.101E+00
0.233E+02 -.126E+02 0.331E+02 -.241E+02 0.119E+02 -.351E+02 0.694E+00 0.688E+00 0.185E+01 0.997E-01 0.586E-01 0.122E+00
0.704E+02 -.302E+02 -.122E+03 -.710E+02 0.292E+02 0.122E+03 0.408E+00 0.114E+01 0.591E+00 0.116E+00 0.744E-01 0.469E-01
0.678E+02 -.323E+02 -.112E+03 -.686E+02 0.320E+02 0.113E+03 0.660E+00 0.978E-01 -.754E+00 0.609E-01 0.859E-01 0.727E-01
0.181E+02 0.662E+00 -.465E+02 -.185E+02 0.394E+00 0.474E+02 0.340E+00 -.129E+01 -.118E+01 0.145E-01 0.992E-01 0.197E+00
0.669E+02 0.777E+02 -.777E+02 -.674E+02 -.784E+02 0.791E+02 0.590E+00 0.698E+00 -.164E+01 -.955E-01 0.611E-01 0.237E+00
0.113E+03 0.309E+02 -.554E+01 -.114E+03 -.320E+02 0.530E+01 0.103E+01 0.997E+00 -.183E+00 -.165E+00 0.126E+00 0.330E+00
-.937E+02 -.266E+02 -.133E+02 0.950E+02 0.268E+02 0.139E+02 -.139E+01 -.374E+00 -.874E+00 0.744E-01 0.155E+00 0.282E+00
-.993E+02 -.432E+02 0.611E+02 0.102E+03 0.430E+02 -.623E+02 -.279E+01 0.709E-01 0.924E+00 0.782E-02 0.250E+00 0.358E+00
-.348E+01 -.696E+02 -.608E+01 0.499E+01 0.700E+02 0.132E+02 -.143E+01 -.774E+00 -.746E+01 -.101E+00 0.266E+00 0.398E+00
0.134E+02 -.849E+02 0.784E+02 -.150E+02 0.778E+02 -.812E+02 0.206E+01 0.666E+01 0.265E+01 -.433E+00 0.321E+00 0.300E+00
-.112E+03 -.760E+02 -.782E+02 0.114E+03 0.753E+02 0.786E+02 -.271E+01 0.710E+00 -.704E+00 -.316E+00 0.207E+00 0.624E+00
-.231E+02 -.207E+02 -.101E+03 0.239E+02 0.188E+02 0.103E+03 -.124E+00 0.194E+01 -.190E+01 -.472E+00 -.132E+00 0.468E+00
0.956E+02 -.213E+03 0.757E+02 -.978E+02 0.215E+03 -.772E+02 0.291E+01 -.264E+01 0.148E+01 -.527E+00 0.262E+00 0.592E-01
0.138E+03 -.961E+02 0.739E+02 -.138E+03 0.959E+02 -.749E+02 0.115E+01 0.250E+00 0.105E+01 -.593E+00 0.238E-01 0.356E-01
0.971E+02 -.212E+02 -.229E+01 -.979E+02 0.206E+02 0.343E+01 0.145E+01 0.555E+00 -.123E+01 -.658E+00 -.217E+00 0.120E+00
0.265E+02 -.103E+02 -.842E+02 -.263E+02 0.993E+01 0.848E+02 -.401E+00 0.293E+00 -.634E+00 0.159E+00 0.829E-01 0.240E-01
0.119E+03 -.529E+02 -.199E+03 -.120E+03 0.529E+02 0.198E+03 0.591E+00 -.104E+00 0.384E+00 -.383E-01 0.564E-01 -.123E-01
-.497E+02 0.124E+03 -.482E+02 0.501E+02 -.125E+03 0.479E+02 -.337E+00 0.766E+00 0.131E+00 -.212E+00 0.273E-01 0.160E+00
0.559E+02 0.591E+02 0.606E+02 -.568E+02 -.594E+02 -.618E+02 0.100E+01 0.261E-01 0.863E+00 -.910E-01 -.111E-01 0.289E+00
0.113E+03 0.200E+00 0.124E+03 -.115E+03 0.108E+01 -.124E+03 0.272E+01 -.139E+01 0.317E+00 0.305E-01 -.286E-01 0.294E+00
-.843E+02 0.109E+03 -.832E+02 0.883E+02 -.111E+03 0.845E+02 -.383E+01 0.179E+01 -.125E+01 -.259E+00 0.919E-01 0.951E-01
-.459E+02 0.397E+02 0.421E+01 0.473E+02 -.391E+02 -.373E+01 -.137E+01 -.509E+00 -.541E+00 -.117E+00 0.718E-01 0.133E+00
0.475E+02 -.851E+01 0.903E+02 -.481E+02 0.997E+01 -.906E+02 0.790E+00 -.144E+01 0.976E-01 0.284E-01 0.246E-01 0.207E+00
-.279E+02 0.101E+03 -.841E+02 0.265E+02 -.105E+03 0.818E+02 0.151E+01 0.350E+01 0.254E+01 -.275E+00 -.124E+00 0.561E-01
-.351E+01 0.706E+02 0.229E+02 0.220E+01 -.741E+02 -.249E+02 0.131E+01 0.408E+01 0.203E+01 -.246E+00 -.160E+00 0.245E+00
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-.207E+01 -.128E+02 -.304E+02 0.316E+01 0.168E+02 0.325E+02 -.130E+01 -.405E+01 -.201E+01 -.483E-01 0.201E+00 0.145E+00
0.347E+02 0.374E+02 -.144E+02 -.371E+02 -.433E+02 0.125E+02 0.237E+01 0.565E+01 0.167E+01 0.952E-03 0.134E+00 0.138E+00
0.119E+03 -.495E+02 0.370E+02 -.122E+03 0.513E+02 -.374E+02 0.275E+01 -.173E+01 0.849E-01 0.389E-01 0.107E+00 0.161E+00
0.110E+03 -.642E+02 0.542E+02 -.113E+03 0.643E+02 -.542E+02 0.278E+01 -.638E-01 -.939E-01 0.631E-01 0.101E+00 0.176E+00
-.740E+02 0.369E+02 -.412E+02 0.763E+02 -.371E+02 0.423E+02 -.215E+01 0.843E-01 -.133E+01 -.564E-01 0.116E+00 0.130E+00
-.108E+03 0.606E+02 0.701E+01 0.110E+03 -.617E+02 -.679E+01 -.158E+01 0.119E+01 -.416E+00 -.576E-01 0.758E-01 0.157E+00
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-.328E+03 0.373E+03 0.126E+03 0.370E+03 -.400E+03 -.139E+03 -.426E+02 0.277E+02 0.126E+02 -.101E+00 -.196E-01 -.152E+00
0.335E+03 0.202E+02 -.553E+01 -.379E+03 0.565E+01 -.759E+01 0.443E+02 -.256E+02 0.132E+02 -.117E+00 -.186E+00 -.122E+00
0.175E+03 -.373E+02 0.207E+03 -.187E+03 0.388E+02 -.240E+03 0.112E+02 -.120E+01 0.329E+02 0.440E-01 -.119E+00 -.293E+00
0.620E+02 0.315E+02 0.183E+03 -.840E+02 -.431E+02 -.223E+03 0.220E+02 0.119E+02 0.392E+02 0.108E+00 -.110E+00 0.495E+00
-.103E+03 0.243E+03 0.629E+02 0.122E+03 -.268E+03 -.106E+03 -.190E+02 0.247E+02 0.442E+02 0.218E+00 -.239E+00 -.663E+00
-.517E+02 0.381E+03 0.126E+03 0.600E+02 -.412E+03 -.153E+03 -.765E+01 0.325E+02 0.266E+02 -.602E+00 -.116E+01 -.498E+00
0.114E+03 -.371E+03 -.111E+03 -.131E+03 0.398E+03 0.155E+03 0.177E+02 -.279E+02 -.435E+02 -.449E+00 0.221E+00 -.735E-01
0.274E+02 -.147E+03 0.192E+03 -.457E+02 0.137E+03 -.243E+03 0.189E+02 0.996E+01 0.510E+02 -.375E+00 -.152E+00 -.419E+00
0.647E+02 -.392E+03 -.116E+03 -.103E+03 0.414E+03 0.109E+03 0.380E+02 -.216E+02 0.819E+01 -.381E-01 -.737E-03 -.420E+00
-.976E+02 -.287E+03 0.998E+02 0.104E+03 0.327E+03 -.847E+02 -.688E+01 -.403E+02 -.153E+02 0.962E-01 0.285E+00 0.182E+00
0.363E+02 -.335E+02 -.216E+03 -.691E+02 0.352E+02 0.263E+03 0.319E+02 -.144E+01 -.456E+02 0.760E+00 -.254E+00 -.105E+01
-.274E+03 -.141E+03 -.337E+02 0.327E+03 0.157E+03 0.180E+02 -.526E+02 -.150E+02 0.157E+02 -.203E+00 -.169E+00 -.443E+00
-.101E+03 -.348E+02 0.308E+03 0.125E+03 0.455E+02 -.357E+03 -.240E+02 -.106E+02 0.479E+02 0.339E+00 -.192E+00 0.675E+00
0.184E+03 0.320E+03 -.102E+03 -.223E+03 -.348E+03 0.124E+03 0.393E+02 0.286E+02 -.218E+02 0.365E+00 0.110E-01 -.180E+00
-.856E+02 0.186E+03 0.638E+02 0.944E+02 -.216E+03 -.913E+02 -.831E+01 0.305E+02 0.270E+02 -.308E+00 -.453E+00 0.480E+00
-.911E+02 0.351E+03 0.555E+02 0.107E+03 -.383E+03 -.726E+02 -.163E+02 0.323E+02 0.172E+02 0.316E+00 -.240E+00 -.232E+00
-----------------------------------------------------------------------------------------------
-.641E+02 0.131E+02 -.159E+03 -.330E-11 0.165E-11 0.314E-11 0.647E+02 -.772E+01 0.157E+03 -.730E+00 -.536E+01 0.141E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19300 5.47163 0.09971 -0.063255 0.075464 -0.076871
1.65004 4.15123 0.19661 -0.170414 -0.089018 -0.283551
0.78966 3.06835 0.18093 -0.295418 -0.251370 0.236808
16.25532 5.78970 15.95608 -0.012202 -0.132208 -0.212746
15.46540 4.67363 15.72335 0.068624 -0.104649 0.301424
15.80400 3.38477 16.17833 -0.327319 0.000602 -0.221918
2.35188 6.36444 0.22788 0.256390 -0.291002 0.303216
3.07913 4.17715 16.19595 0.071229 -0.284056 -0.130377
14.62185 2.50124 15.92788 0.258085 0.126568 -0.512940
14.33633 4.53655 14.81559 -0.193452 -0.087092 0.521287
12.54596 2.85862 14.51275 0.110332 0.125752 0.055203
12.19283 1.52197 14.34999 -0.004086 0.032639 0.049300
10.93996 1.21210 13.83259 -0.142077 -0.071057 0.048358
11.66510 3.87243 14.12023 -0.119595 0.080454 0.017992
10.45777 3.55020 13.55174 -0.085880 0.025790 -0.058269
10.08301 2.22811 13.40944 0.114242 -0.029113 0.054440
8.40350 0.80424 12.58840 -0.090842 -0.120576 -0.027474
7.97442 0.07306 13.69391 -0.069379 -0.148996 0.086212
7.53662 15.08897 13.50384 -0.086096 -0.046332 0.022996
8.31695 0.29032 11.30692 -0.064436 -0.151613 -0.163678
7.82286 15.31949 11.13498 -0.027787 0.020640 -0.092532
7.49573 14.50191 12.22223 -0.059375 0.184101 0.049395
7.08705 13.03112 12.09859 -0.044448 -0.099746 0.052884
7.07511 12.56211 10.66643 -0.110345 -0.122754 -0.033244
6.04216 11.76601 10.16971 0.013424 0.058907 -0.027332
5.84769 11.67705 8.80469 -0.052536 0.039135 -0.068742
8.15318 12.82556 9.80674 -0.009208 0.031277 0.025230
8.03038 12.64708 8.43495 0.042368 0.104480 0.055404
6.79644 12.24229 7.96001 -0.036552 0.048830 0.033396
6.15939 11.04753 6.16397 0.016352 -0.093719 0.131631
6.82682 9.93662 6.73530 -0.220586 0.151923 0.247910
6.28366 8.71274 6.55393 0.260310 -0.123648 -0.200263
5.05317 10.91786 5.30409 0.135504 0.084307 0.048961
4.62741 9.66296 4.98597 0.084792 0.054146 0.077885
5.21497 8.46124 5.59033 -0.098539 -0.278741 0.036529
8.13990 12.12629 12.71358 -0.032522 -0.002639 0.053514
5.75402 12.84721 12.86250 0.019280 -0.077669 -0.029825
3.22592 4.22999 9.90280 -0.097290 -0.322354 0.044418
2.05964 4.91062 9.53078 -0.004940 -0.197770 0.040766
0.97398 4.22614 8.97451 0.198412 -0.098874 0.019240
3.48410 2.92249 9.56311 -0.068707 0.027391 0.117162
2.46928 2.28136 8.89315 -0.010822 0.123699 0.058158
1.20634 2.86956 8.73862 0.188692 0.017734 0.026608
4.06791 5.07565 10.74888 -0.157495 0.159332 0.211644
2.25587 6.30233 9.98537 -0.242728 0.494909 0.219834
0.27041 1.75463 8.54749 -2.021961 0.041018 0.067340
2.36800 0.91073 8.37617 -0.188558 0.142664 0.146380
0.52115 15.57162 8.45114 -0.037550 -0.101223 0.009648
15.49869 15.29351 8.16386 0.075543 0.174401 -0.106978
15.16278 14.05213 7.65348 -0.053035 0.151456 0.032823
1.43178 14.50967 8.56204 0.136147 -0.082673 -0.059627
1.10368 13.26720 8.03292 -0.003071 0.138278 -0.044258
16.17884 13.12419 7.42362 -0.047489 -0.109689 -0.037075
15.13657 12.01937 5.57909 0.084427 -0.008019 -0.127715
14.61311 13.15599 4.96735 0.012653 0.027874 -0.079100
13.47420 13.00466 4.18047 -0.136790 0.009198 -0.016444
14.80229 10.75331 5.10359 0.003766 -0.095616 -0.006570
13.66192 10.62244 4.33953 -0.110307 -0.071135 -0.013453
12.86383 11.75092 4.07485 -0.061537 -0.074745 -0.142038
11.47405 11.49415 3.51930 0.090000 0.074650 -0.380297
10.65521 10.33511 4.12524 -0.342640 -0.116337 -0.091463
9.46793 10.07295 3.48737 -0.163239 -0.020730 -0.208704
8.49865 9.05494 3.95961 0.166565 0.186933 -0.069051
10.96650 9.52764 5.25384 0.071452 0.177907 -0.155407
10.09451 8.54808 5.75755 -0.364327 -0.077579 0.040319
8.89013 8.31346 5.15189 0.265720 0.249841 -0.014672
7.03870 6.78817 4.61266 -0.048932 -0.541587 0.320168
5.71493 7.54076 4.42917 -0.101570 0.162907 0.251999
4.64411 6.68953 3.83095 0.031020 0.492375 0.409731
6.82780 5.35256 5.04238 -0.465384 0.148274 -0.484356
5.74583 4.68559 4.56894 0.275697 0.179405 0.066070
4.65995 5.33972 3.85312 -0.214379 -0.101558 -0.009186
10.52008 12.70775 3.33940 -0.006638 0.084687 -0.019768
11.92886 11.14925 2.11443 0.058561 -0.149518 -0.134239
15.52412 6.07842 11.42599 0.218020 -0.196798 0.122651
0.27255 5.47847 12.10893 -0.222278 0.126194 -0.061553
1.32141 6.21851 12.65045 -0.045687 -0.009295 0.103039
15.35747 7.43221 11.29055 -0.119851 -0.097936 -0.046404
0.02475 8.14333 11.91935 0.293167 -0.140769 0.217035
1.18509 7.59289 12.48893 -0.166156 0.267524 -0.033896
14.58874 5.06240 10.97765 0.366282 -0.104234 0.158471
0.04327 4.02053 12.07952 0.062454 -0.163422 0.040660
2.16271 8.71900 12.53353 -0.071508 0.017277 -0.062249
0.06775 9.57318 12.08819 0.303704 -0.024466 0.151812
1.85338 11.19450 12.03714 -0.034611 0.017285 0.118511
2.90893 11.36810 11.15649 0.048292 -0.030937 0.006139
3.33867 12.65125 10.86713 -0.098184 0.040441 0.096112
1.14712 12.30470 12.51861 0.069215 0.002957 0.133994
1.59344 13.59208 12.24551 0.043990 -0.040695 0.019982
2.74676 13.75253 11.47026 -0.002141 0.053789 -0.005232
4.34430 15.40173 10.61302 -0.044069 -0.004554 -0.012889
4.74209 14.84550 9.38878 -0.132431 0.008793 0.124161
5.50386 15.60565 8.50584 0.068510 0.171387 -0.047073
4.96958 0.25073 11.04287 -0.069815 -0.087360 -0.035403
5.74504 0.97055 10.14990 -0.057282 0.050658 0.056016
5.88726 0.58854 8.80642 -0.022539 0.041555 -0.041174
6.37370 1.57055 7.73613 -0.093428 0.038924 0.027911
7.68100 2.13367 8.22501 0.008757 0.017298 -0.034778
8.85075 1.69418 7.63451 0.020510 0.009806 -0.027243
10.07181 2.21381 8.00378 0.053859 -0.008130 -0.030073
7.76698 3.07996 9.26077 0.024645 0.012057 -0.055965
8.99446 3.56703 9.68957 0.064145 0.014360 -0.008468
10.15224 3.17250 9.01536 -0.023228 -0.001184 -0.036100
12.23499 3.68315 8.25423 0.051523 0.041757 -0.058594
12.87330 2.47407 8.00481 -0.053682 -0.018288 0.085657
13.43090 2.21840 6.75486 0.076025 0.020728 -0.250217
12.26008 4.70796 7.31601 -0.080211 -0.126097 -0.029981
12.81213 4.42944 6.07665 -0.065814 0.109597 -0.257595
13.37283 3.19275 5.76554 -0.016842 -0.153921 0.147960
6.46248 0.89990 6.36409 -0.024463 -0.005592 -0.020976
5.46103 2.78260 7.48584 -0.084873 -0.005445 0.075734
3.45972 0.35027 4.01239 -0.161384 0.285540 0.038231
2.33174 1.11894 4.35388 -0.044762 0.272239 -0.033296
2.26677 2.48804 4.09269 0.393108 -0.061267 -0.281792
4.51777 0.92241 3.31161 0.136088 -0.311967 -0.219373
4.47093 2.28688 2.98550 -0.083185 0.245038 0.074061
3.39370 3.08735 3.46368 -0.015815 -0.128265 -0.033759
3.23656 15.29140 4.53806 -0.059502 0.003227 0.076100
1.34547 0.24182 5.06148 0.145218 -0.032033 0.015183
3.43001 4.59080 3.35330 0.204382 0.035346 0.164007
5.53157 2.84585 2.03678 0.164888 -0.149676 0.084657
5.66548 4.72804 0.50429 0.145708 -0.177046 0.146596
4.82578 5.95737 0.15091 -0.080896 0.034983 -0.139742
5.22954 6.82078 15.31208 0.038400 -0.142351 -0.055317
6.72042 4.44661 15.92287 0.142820 0.607002 -0.174294
7.09081 5.40533 14.97658 -0.011967 0.029192 -0.027738
6.48672 6.71167 14.79259 -0.212037 0.197096 -0.121891
7.92661 8.90295 14.24928 -0.037056 -0.151522 0.133985
7.93747 9.98743 15.17607 0.037585 -0.045698 -0.011454
9.02916 10.85759 15.31064 -0.013570 -0.035340 0.069818
8.94396 9.03066 13.31474 0.050201 0.119420 -0.169207
10.04263 9.88658 13.46573 0.148390 -0.005841 -0.016785
10.16313 10.83069 14.49769 -0.241925 0.087670 0.105222
11.35805 11.79641 14.74986 0.099033 -0.016236 0.135765
11.56485 13.00042 13.88100 0.186542 -0.039340 0.042643
12.95031 13.34397 13.46444 -0.060433 0.012248 0.098533
13.08685 14.57196 12.68459 -0.017597 -0.217032 0.074999
10.52443 13.82525 13.53559 -0.039790 0.049846 0.009697
10.71454 14.74053 12.50863 0.021307 -0.103502 -0.078982
11.98673 14.98401 11.98483 0.020700 -0.066881 -0.092896
12.91830 0.40053 10.89281 0.046240 0.099347 -0.027488
12.25136 1.59208 11.10500 0.011871 -0.001851 -0.004440
12.98605 2.72957 11.34779 0.019664 0.006781 0.013906
14.30887 0.28858 10.92209 -0.057218 0.023341 0.014874
15.05068 1.43273 11.18915 -0.026997 -0.103508 -0.023629
14.38087 2.64407 11.35791 -0.008504 -0.003757 0.109480
11.21689 12.60537 16.04918 0.036262 0.079070 0.105718
12.61208 10.93191 14.86478 -0.151670 -0.013704 0.209657
6.97874 8.90062 2.07652 0.219763 -0.026203 -0.120479
6.93887 8.39491 0.80234 -0.079090 0.035419 0.222891
5.86648 8.86413 16.30702 -0.237399 -0.386815 -0.371072
6.14810 9.96629 2.52912 0.290082 0.134346 0.096767
4.96242 10.17002 1.82207 -0.155673 -0.036359 -0.112724
4.84448 9.56774 0.56335 -0.098351 0.237923 0.403578
8.05010 8.11837 2.82412 0.039947 -0.218804 0.635342
8.20068 7.58293 0.63190 0.477316 -0.255653 -0.144660
3.59879 10.03152 16.24286 -0.171598 0.125268 -0.250859
3.71209 10.95992 2.05170 -0.168812 -0.001930 0.004566
1.69275 11.44876 0.62324 -0.153973 0.208330 0.051699
1.56052 12.26235 15.80302 0.130811 -0.045904 0.064956
0.37121 12.91171 15.54108 0.052240 0.010474 0.113593
0.59399 11.30781 1.49280 0.120520 0.018774 0.037878
15.70837 11.93067 1.21330 0.003165 -0.024437 -0.090847
15.53573 12.74488 0.03955 -0.092415 0.095514 0.016047
13.22058 12.39232 12.26366 -0.056113 0.003430 -0.018035
14.22747 12.48592 11.28894 0.066739 -0.060703 0.000278
14.10773 11.75120 10.11095 -0.087336 -0.064528 -0.090934
12.16121 11.53602 12.00803 0.051815 -0.213588 -0.035876
12.10181 10.73135 10.91019 -0.064658 -0.052753 0.184622
13.00620 10.90774 9.89114 0.027764 -0.030377 0.006426
12.48445 10.59765 8.52239 0.014763 -0.022553 0.009496
12.03591 11.99301 8.03509 -0.077148 -0.078151 0.094514
12.02606 12.26494 6.68093 -0.039548 0.050111 0.025710
11.45293 13.42036 6.17369 0.021841 0.008636 0.040096
11.52575 12.99327 8.89001 -0.060583 -0.006598 -0.005862
10.92451 14.15051 8.39067 -0.039176 0.107291 0.032295
10.85278 14.33962 7.01316 -0.041789 0.092443 -0.010136
9.40148 15.21767 5.37721 0.016243 0.048473 0.020846
9.71339 15.69759 4.10618 0.025024 0.036317 -0.025244
8.81393 15.47823 3.05394 -0.001190 0.065298 0.028268
8.19633 14.55426 5.60466 0.027225 -0.040648 -0.030677
7.30678 14.33333 4.55481 0.008988 0.045211 -0.032661
7.61886 14.78601 3.27136 0.012363 0.038169 -0.018801
13.56501 9.85124 7.74324 -0.024265 0.159578 0.041217
11.21743 9.72379 8.48823 0.013092 0.103501 -0.006464
13.69884 8.20621 14.93899 -0.056014 -0.010336 -0.059385
12.60659 7.98569 15.78940 0.292438 -0.017931 -0.161498
11.39075 7.59458 15.27505 -0.156115 -0.024320 -0.057742
13.60320 8.13735 13.55494 -0.294676 -0.063241 -0.088264
12.38752 7.68394 13.02452 0.074528 -0.129053 -0.031091
11.35970 7.35340 13.91023 0.199550 0.028369 -0.088535
14.79918 8.80559 15.73817 -0.855452 -0.275225 0.274646
12.96998 8.44770 0.83023 0.351188 0.028112 -0.437869
10.25691 6.79873 13.14335 -0.569204 -0.681779 0.304448
11.83523 7.51640 11.62850 0.212613 -0.028680 -0.235841
9.44396 6.84302 10.82193 0.010609 -0.010500 0.002542
8.10177 6.83739 11.25960 -0.025565 0.049396 0.010491
7.03581 6.71167 10.38159 -0.008342 0.027372 0.114382
9.66361 6.68239 9.45359 0.062613 -0.011868 -0.259707
8.59460 6.47908 8.57126 -0.150032 0.036544 -0.000762
7.26562 6.48743 9.03316 0.036711 -0.076098 0.023260
4.95875 6.63759 8.14735 0.097782 0.295421 -0.354324
4.64964 7.94677 8.56506 -0.007297 -0.179620 0.152909
3.45897 8.54202 8.14432 0.349568 0.221621 -0.345660
4.01472 5.93238 7.39430 0.010246 0.135823 -0.104310
2.83708 6.56762 6.96622 -0.105445 -0.083383 0.061768
2.56064 7.90768 7.26754 0.180990 -0.113879 -0.102494
1.37755 8.70710 6.70131 -0.233431 0.008953 -0.137881
0.50015 7.88492 5.73457 -0.148217 -0.173205 -0.069420
0.34092 8.12381 4.35666 -0.041769 0.059393 -0.155225
15.73507 7.41989 3.56423 0.149523 0.004649 0.057434
16.07593 6.81167 6.23947 -0.060367 -0.025564 -0.031336
15.20117 6.05787 5.45532 0.084343 -0.052166 0.034843
14.94764 6.40613 4.11967 -0.005958 0.156612 0.008885
12.76181 5.96765 2.97952 -0.144674 -0.048188 -0.128308
11.83614 6.48013 3.88589 -0.166632 0.095215 -0.003272
10.51653 6.71148 3.50886 -0.054296 0.077035 -0.056587
12.23368 5.61445 1.71938 -0.038870 0.057665 0.120916
10.94178 6.00265 1.31375 -0.047553 0.118289 0.168459
10.09257 6.74307 2.17417 -0.078319 -0.054370 -0.161949
0.49537 9.14288 7.88934 0.006060 0.044589 0.089481
1.86120 9.99987 6.01896 0.024042 0.008818 -0.010095
1.13166 2.05280 0.34614 0.034766 -0.239537 -0.055009
15.99399 6.79937 15.64688 0.032939 -0.093518 0.006141
10.68172 0.17140 13.71292 -0.156536 -0.119011 0.048267
12.90496 0.73439 14.58145 -0.056654 -0.088539 0.143986
11.96710 4.90950 14.19183 -0.127010 0.067602 0.114901
9.77989 4.30519 13.18074 -0.072754 0.114841 -0.026907
7.20279 14.52116 14.37701 0.067982 -0.032455 -0.063830
8.00732 0.53080 14.68508 -0.004318 -0.051873 -0.002323
8.64918 0.87894 10.44950 -0.102898 0.055142 0.039669
7.70151 14.96609 10.11312 0.002115 0.016287 0.069437
4.95178 11.22538 8.37622 0.018260 -0.102453 0.067537
5.33802 11.28373 10.84143 0.153182 0.052535 0.006653
9.09345 13.22346 10.18852 -0.054578 0.020891 0.072729
8.86696 12.84748 7.77078 0.000146 0.043963 -0.052064
6.73151 7.84641 7.00046 -0.028893 0.044446 0.349374
7.62445 10.07096 7.47063 -0.003798 0.077690 -0.260904
4.55100 11.79728 4.90419 0.046198 0.113006 -0.043042
3.81813 9.51026 4.27784 0.139700 0.091566 -0.044413
7.89060 11.08018 12.50879 -0.134298 -0.028527 0.103610
8.18746 12.26102 13.79293 -0.016921 0.103693 0.034528
9.12490 12.31516 12.27568 0.036797 -0.037568 -0.012265
5.22686 11.91697 12.61464 0.092086 -0.007059 0.066519
5.08527 13.69077 12.66036 -0.093693 -0.029546 0.004082
5.93322 12.81361 13.94866 0.104377 0.083748 -0.052527
0.00159 4.66919 8.78585 -0.159478 0.149330 0.009931
4.38621 2.41747 9.86862 -0.002850 -0.009026 0.059844
14.13342 13.85366 7.36147 -0.033007 -0.092677 -0.030590
14.75239 16.07150 8.27966 -0.037641 0.038478 -0.118710
2.42020 14.66648 8.99040 -0.158290 0.054217 -0.159794
1.79945 12.42637 8.04676 0.051615 0.089865 -0.065271
12.99439 13.90337 3.78737 0.086898 -0.076503 -0.055995
14.99846 14.15235 5.17803 0.039902 0.003893 -0.017830
15.35822 9.87516 5.41906 -0.022663 0.045133 0.086288
13.30489 9.62963 4.04276 0.117769 0.102904 0.013555
7.54917 9.58748 4.20050 0.147458 -0.341461 0.287419
9.15851 10.58857 2.56727 0.216829 -0.052335 0.368986
11.93108 9.61408 5.72521 -0.016481 0.092273 -0.008036
10.36370 7.87876 6.57706 0.194110 0.225046 0.052088
3.75940 7.21186 3.47223 -0.181593 0.044267 -0.142564
5.96452 8.31022 3.69595 -0.170460 -0.226119 -0.142758
7.54795 4.90873 5.72333 0.191534 -0.140711 -0.086021
5.61126 3.62672 4.76476 0.153201 -0.147998 0.242341
9.90039 12.58568 2.43259 0.179069 -0.092034 0.091609
11.06912 13.65359 3.19259 -0.049524 -0.240010 -0.054209
9.81523 12.83539 4.17023 0.097453 0.014017 0.033935
11.11378 10.67845 1.55291 0.006515 -0.028143 -0.134160
12.75790 10.46047 2.14634 0.127049 -0.162820 -0.108356
12.29310 12.08005 1.67682 0.068832 -0.140462 -0.044919
4.45136 7.89194 6.12197 -0.322053 -0.132411 -0.258621
3.71277 7.15116 11.28438 -0.024178 -0.230178 0.019112
2.18493 5.74671 13.11208 0.094520 -0.044749 0.067464
14.50033 7.88093 10.78730 -0.002132 0.000573 0.034369
4.22543 12.78237 10.27720 -0.030676 0.035189 0.008829
3.41512 10.49508 10.74428 0.007594 -0.012332 -0.033579
0.27911 12.14524 13.14858 0.027062 -0.014083 0.046936
1.09971 14.46229 12.68405 0.044481 -0.001213 -0.011475
5.67482 15.19217 7.51524 -0.008402 -0.029050 -0.087601
4.37892 13.90297 9.00412 -0.072720 -0.034376 -0.016022
4.80831 0.61708 12.05679 -0.090284 0.007733 0.012636
6.21057 1.87750 10.52624 -0.034348 0.047236 -0.028446
10.93943 1.89328 7.44466 0.016873 -0.080407 -0.004916
8.82751 0.96608 6.83317 0.020553 -0.025607 -0.010376
6.87756 3.49106 9.73905 0.001255 0.015721 -0.028146
9.03296 4.30195 10.48986 0.084424 0.020029 0.026348
13.90834 1.25857 6.55584 -0.021192 -0.004135 0.001404
12.84827 1.69073 8.75579 0.003175 0.042753 -0.008325
11.79977 5.67114 7.53981 -0.051234 -0.020870 -0.020078
12.81837 5.19522 5.31896 -0.110023 -0.169961 0.060168
6.84787 1.61338 5.61889 -0.001155 -0.030375 0.017191
5.45693 0.57833 6.05363 0.029503 0.023050 0.001851
7.11067 0.02238 6.34874 -0.014701 -0.018041 0.019297
5.99243 3.44484 6.79367 -0.016340 -0.049878 -0.117012
5.29694 3.39014 8.37585 -0.010108 0.023701 0.013963
4.49704 2.47562 7.05340 -0.007564 0.063067 0.047249
1.36695 3.07041 4.33278 0.304354 0.026990 0.080941
5.38469 0.35060 2.96261 -0.096111 -0.053927 0.096880
4.48799 7.50512 14.89823 -0.126385 0.083166 0.153056
4.87891 6.61782 1.05061 -0.101078 -0.058773 -0.142101
7.26896 3.50419 15.97553 -0.101239 0.062457 0.047829
7.86657 5.15422 14.27016 0.219058 -0.105772 0.024578
8.94842 11.63351 16.07440 -0.145323 -0.010157 0.014935
7.11206 10.28687 15.80043 -0.039346 -0.088297 0.050337
8.83017 8.51090 12.37411 0.167382 -0.095428 0.048589
10.83824 9.71419 12.74873 -0.047856 0.173348 -0.038107
14.08328 14.97425 12.53291 0.044835 -0.080597 -0.132964
13.67492 13.26871 14.31668 0.109838 0.034730 0.150820
9.54245 13.68170 13.97191 0.051976 0.081970 -0.012814
9.88963 15.31393 12.10553 -0.055178 -0.157091 -0.163313
12.47082 3.66562 11.49904 0.045607 0.123598 0.053133
11.16350 1.59341 11.05887 0.050230 0.102525 0.015566
14.80679 15.66138 10.72359 -0.082608 0.031492 -0.024158
16.13673 1.40868 11.23289 -0.003273 -0.050428 -0.041143
12.22126 13.00593 16.28783 -0.266810 0.109267 0.031539
10.93723 11.88221 0.47804 -0.284132 0.175061 0.074124
10.47336 13.41000 16.02586 -0.086802 0.036471 -0.080195
13.54647 11.49923 14.89525 -0.053664 0.046452 0.138543
12.67035 10.22348 14.03882 -0.107150 0.025379 0.058528
12.53164 10.40057 15.81394 -0.000456 -0.070851 0.012580
13.78981 3.02576 4.77422 0.026823 -0.059579 -0.092502
1.62136 14.54577 5.71686 0.002072 0.144697 -0.153356
5.83147 8.89661 15.23438 0.145882 -0.191117 -0.169821
6.46135 10.66216 3.31029 -0.183356 -0.313054 0.061054
0.28828 13.60175 14.70203 -0.011038 0.004150 -0.037308
2.40619 12.39681 15.12477 0.028518 -0.049957 0.063991
0.69161 10.70235 2.39706 0.071047 0.007129 0.015325
14.86272 11.83034 1.89568 -0.042466 -0.000641 0.070267
14.84820 11.89779 9.32207 -0.057242 0.044166 0.025951
15.09618 13.12875 11.40749 0.052528 0.097841 0.100922
11.27353 11.53444 12.61007 0.072384 0.002247 0.133931
11.23215 10.09747 10.79692 -0.063254 -0.074273 -0.102944
11.48284 13.65994 5.12343 -0.022625 -0.052860 0.028579
12.52897 11.57331 6.01658 -0.134560 0.006259 0.088129
11.59004 12.89381 9.97275 -0.053442 -0.006786 -0.051302
10.50589 14.88877 9.07168 0.019458 0.087179 0.004919
9.04688 15.85970 2.05897 0.045558 0.022811 -0.020583
10.66300 16.20894 3.94250 -0.012027 0.088644 0.004977
7.93908 14.27213 6.62148 0.014469 -0.031954 -0.026129
6.34137 13.87341 4.75674 0.003838 -0.046487 -0.058361
13.27121 9.54509 6.73784 -0.044524 0.022771 -0.057837
13.82023 8.93186 8.29641 -0.022177 0.137674 0.014521
14.45886 10.46882 7.64751 -0.016697 0.037270 0.032014
10.84536 9.74984 7.46757 -0.046437 0.047209 0.019186
10.40338 10.11782 9.10795 -0.066644 0.040038 0.042799
11.43351 8.68683 8.77693 -0.016866 0.127801 0.028405
10.46706 7.53630 15.83926 0.105822 -0.030091 -0.019748
14.42440 8.49303 12.96368 -0.056168 0.117333 -0.145141
6.02986 6.69601 10.79651 0.130088 0.039403 -0.067710
7.82689 6.90703 12.30161 0.081137 -0.026265 0.047650
10.68250 6.65691 9.08202 0.084717 -0.050367 -0.046865
8.80737 6.27408 7.52468 -0.061805 -0.020311 -0.020328
3.32138 9.60574 8.34820 -0.108924 -0.065663 0.293783
5.36689 8.50402 9.16463 0.022789 0.066323 0.041240
4.22896 4.91753 7.05949 0.047123 0.061969 0.056992
2.12312 5.99053 6.37747 0.104700 0.032036 -0.139376
15.68653 7.60315 2.48799 -0.069641 0.088600 0.086241
0.91889 8.90438 3.85738 -0.005359 -0.030937 0.018576
16.16655 6.54669 7.29591 0.076173 -0.071954 -0.054651
14.76864 5.17909 5.92088 -0.123747 0.090424 -0.124504
9.79803 6.82533 4.30619 0.277552 0.181597 -0.288975
12.09508 6.73362 4.90869 0.081628 -0.025858 0.118217
12.87607 5.13957 0.98279 0.091393 -0.193734 -0.056808
10.64812 5.76850 0.29802 -0.106352 -0.119261 -0.037200
16.04196 9.81625 7.53096 0.071190 -0.017964 -0.016421
1.09311 9.67210 8.64348 0.080424 0.095436 -0.014131
0.04411 8.29149 8.40174 -0.093903 -0.033938 -0.006794
1.05660 10.73304 5.92120 -0.002227 -0.206003 0.044679
2.24876 9.82906 5.01430 0.015932 -0.040841 0.031332
2.65699 10.48474 6.59960 -0.018930 -0.021625 -0.011587
6.91219 14.61394 2.45445 0.062116 0.072882 0.011199
14.77138 9.41341 1.46426 -0.021144 -0.062780 -0.164720
3.45477 5.52582 0.04059 0.197389 0.165874 -0.031780
13.78536 3.25546 15.04741 0.048565 0.070160 0.055340
3.43062 6.31047 10.75356 0.106952 0.173516 0.030059
1.00659 0.55268 8.59959 -0.030125 0.230674 -0.055629
15.09173 3.84279 11.48925 0.050746 -0.028961 -0.034909
1.41168 9.89429 12.34691 0.033252 0.117804 0.016044
1.95880 15.31146 5.12403 0.127939 -0.086736 -0.031024
5.17349 4.08343 1.55213 0.032251 0.174138 -0.139735
8.94599 7.58989 1.82226 0.035344 0.001894 -0.213203
2.93995 10.82010 0.87894 0.036475 0.016651 -0.078409
14.27895 8.91857 0.71563 0.255634 0.029409 0.213967
10.50600 7.00737 11.77671 -0.120385 -0.003896 -0.033077
3.74343 3.28191 15.68095 -0.207150 0.265361 0.262180
2.37560 7.55671 0.48306 0.198729 0.292960 0.056821
13.99677 5.35408 13.96932 -0.057289 0.019810 -0.229584
14.40238 1.37150 0.00147 0.024371 -0.026242 0.122399
8.89213 2.07520 12.74263 -0.002767 0.180288 0.096534
6.49895 12.28779 6.60174 0.083574 -0.033774 -0.128974
1.56927 7.30041 9.78985 0.145319 -0.387901 0.013752
5.08290 4.74938 11.35938 0.095979 0.060524 0.070305
3.17259 0.28523 7.71575 0.181520 -0.224352 -0.180315
15.35780 1.82911 8.48334 1.607110 -0.014040 0.108188
16.01072 12.01272 6.64146 0.115251 -0.012853 0.135230
8.06313 7.32557 5.55703 -0.252919 -0.268808 -0.013566
0.79490 3.12552 12.45139 -0.056109 0.005754 0.184500
13.60287 5.23039 10.28481 -0.260064 -0.096421 -0.254416
15.44764 10.33934 12.06848 -0.268120 0.219002 -0.012937
3.38829 8.63093 12.53372 0.200817 0.003259 -0.023654
3.29130 15.01175 11.43307 0.002197 -0.050596 -0.066711
11.34170 3.81484 9.32318 0.003954 -0.049318 0.034778
0.24288 0.51920 5.51952 0.022008 0.086913 -0.014509
3.97757 14.31937 4.51663 0.132509 -0.063421 0.038893
6.53471 2.18354 1.73517 -0.086138 0.007184 -0.021117
2.40446 5.20028 3.04157 -0.047781 0.124261 -0.107308
6.97098 7.80654 13.97006 0.078147 0.144359 0.058925
12.07814 15.61977 10.77496 0.016017 0.140785 -0.103314
8.64172 7.02479 15.94976 -0.062520 0.080440 0.332669
7.59925 6.80329 3.33676 0.086420 -0.006405 -0.100056
3.32557 11.57570 3.04176 0.157453 0.021655 -0.018118
3.19321 9.81635 15.10920 0.276211 -0.076697 -0.037461
14.41850 13.31676 16.05392 -0.144965 -0.000584 0.056787
10.25300 15.46747 6.46004 0.019315 0.080567 0.079638
12.29424 8.49492 1.83989 -0.094832 -0.005520 0.286016
15.91656 9.11490 15.39381 0.971108 0.377420 -0.435061
12.35815 7.76673 10.55117 -0.052917 -0.018440 0.241643
9.33046 6.12057 13.58567 0.626878 0.437191 -0.333821
6.23723 6.09256 8.17915 0.163274 -0.212833 -0.008876
14.08941 5.65623 3.28241 0.049813 -0.078417 -0.149035
-----------------------------------------------------------------------------------
total drift: -0.132466 -0.001440 0.028558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2883.5372892287 eV
energy without entropy= -2883.4874228405 energy(sigma->0) = -2883.51235603
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
plasma frequency squared (from intraband transitions) (eV^2)
--------------------------------------------------------------------------------------
0.000 0.000 -0.000
0.000 0.000 0.000
-0.000 0.000 0.000
electrical conductivity sigma (Mega S m-1) (frequency dependency in vasprun.xml)
--------------------------------------------------------------------------------------
0.000 0.000 -0.000
0.000 0.000 0.000
-0.000 0.000 0.000
plasma frequency squared (from interband transitions, int dw w eps(2)(w)) (eV^2)
--------------------------------------------------------------------------------------
321.740 0.000 0.349 0.002 1.685 0.005
0.349 -0.002 317.902 0.000 1.058 -0.000
1.685 -0.005 1.058 0.000 313.135 0.000
--------------------------------------------------------------------------------------
sumrule: sum of plasma frequencies squared should yield (valence only): 416.631
Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m) ^*)
--------------------------------------------------------------------------------------
0.000 0.000 0.000
-0.000 0.000 -0.000
-0.000 0.000 0.000
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.21706 2.86458 1.56788 2.02887 -0.54248 -0.04174 0.87832
0.43412 1.31579 0.64842 0.95800 -0.13696 0.01022 0.64575
0.65118 0.65500 0.32884 0.44334 -0.22486 0.01946 0.21465
0.86824 0.42750 0.19106 0.27528 -0.12146 0.00112 0.15205
1.08530 0.31229 0.20064 0.22675 -0.06904 0.00530 0.07516
1.30236 0.51872 0.38750 0.34256 -0.09664 0.08558 0.04456
1.51942 0.56681 0.63547 0.34733 -0.13727 0.04584 0.03085
1.73648 0.66450 0.65415 0.57257 -0.12451 -0.13532 -0.05573
1.95354 0.61364 0.89328 0.61964 0.03211 -0.09121 -0.02067
2.17061 0.73036 1.53017 0.61408 0.11145 0.11350 0.06179
2.38767 1.03484 1.30075 0.70661 0.24320 -0.02317 0.09343
2.60473 1.75664 1.25436 1.08891 0.40825 0.08675 0.24006
2.82179 1.50560 1.32094 1.01511 0.33706 0.09942 0.28838
3.03885 1.60334 1.68709 1.02392 0.42645 0.09523 0.18891
3.25591 2.15190 1.98704 1.52857 0.37543 0.05701 0.27898
3.47297 2.77157 2.47703 1.85776 0.39479 0.03479 0.17389
3.69003 3.00693 2.50883 1.67986 0.08784 0.09509 0.33032
3.90709 3.06334 2.44451 2.08226 -0.21471 -0.00150 0.43385
4.12415 3.09738 2.59557 2.06889 -0.00270 0.12757 0.32490
4.34121 3.13924 2.74153 2.35244 0.32343 0.37369 0.30901
4.55827 3.57791 2.92929 2.72691 0.57454 0.39143 0.32735
4.77533 3.56724 3.09507 2.76152 0.51654 0.19528 0.30169
4.99239 3.13245 3.13927 2.45423 0.14213 0.05984 0.20664
5.20945 2.43362 2.17995 2.09031 -0.06766 0.09779 0.11725
5.42651 1.77951 1.55908 1.69870 -0.08803 0.13479 -0.16085
5.64357 1.34944 1.18255 1.20263 -0.08146 0.14565 -0.16393
5.86063 1.14034 0.99799 0.95548 -0.08156 0.06436 -0.11024
6.07769 1.01888 0.90052 0.88545 -0.05590 0.02143 -0.07856
6.29475 1.01401 0.92246 0.89399 -0.07867 0.01817 -0.07898
6.51182 1.00885 0.92387 0.85617 -0.08082 -0.01953 -0.05719
6.72888 1.02017 0.92396 0.86871 -0.07524 -0.04220 -0.06748
6.94594 1.04569 0.99153 0.88120 -0.09784 -0.04446 -0.07323
7.16300 1.11091 1.03115 0.89074 -0.11041 -0.03295 -0.04943
7.38006 1.14241 1.02829 0.88416 -0.12541 -0.01873 -0.01653
7.59712 1.09526 1.01139 0.87954 -0.10405 -0.03441 -0.00437
7.81418 1.02362 1.00329 0.87628 -0.07690 -0.02531 0.00497
8.03124 0.99582 0.99193 0.92280 -0.05475 -0.01249 0.00648
8.24830 0.99955 0.98374 0.94574 -0.03228 -0.00692 0.01771
8.46536 1.03913 1.02520 0.98471 -0.00660 -0.00762 0.02361
8.68242 1.08800 1.10072 1.01656 0.00890 -0.00266 0.01326
8.89948 1.15825 1.18825 1.07691 0.00739 0.00612 0.00570
9.11654 1.24984 1.28639 1.16873 0.00659 0.02532 -0.00295
9.33360 1.32443 1.38775 1.27683 0.01463 0.01459 -0.01979
9.55066 1.43804 1.47778 1.40022 0.00214 -0.01936 -0.03029
9.76772 1.54005 1.57642 1.50916 -0.01736 -0.03323 -0.02643
9.98478 1.65423 1.66230 1.63435 -0.03618 -0.03304 -0.02257
10.20184 1.79217 1.75924 1.78886 -0.05189 -0.01521 -0.02018
10.41890 1.89677 1.88606 1.93294 -0.06117 0.00518 -0.02911
10.63597 2.00961 1.98374 2.02556 -0.07049 -0.00202 -0.02769
10.85303 2.11780 2.08687 2.11727 -0.05711 0.00779 -0.03661
11.07009 2.23619 2.18223 2.21796 -0.03256 -0.00075 -0.03283
11.28715 2.32062 2.23013 2.25624 -0.03522 -0.00154 -0.02845
11.50421 2.42417 2.30807 2.32303 -0.06611 0.00335 -0.02662
11.72127 2.50413 2.37411 2.40871 -0.08529 -0.00938 -0.00823
11.93833 2.59624 2.44567 2.48488 -0.08414 -0.00775 -0.01242
12.15539 2.69660 2.50187 2.52433 -0.09943 0.00258 -0.01791
12.37245 2.74651 2.59572 2.54571 -0.10935 0.00428 -0.00071
12.58951 2.73015 2.63016 2.57079 -0.08241 -0.00837 0.01042
12.80657 2.73041 2.67809 2.58326 -0.03084 -0.02424 0.03058
13.02363 2.75441 2.71875 2.60594 0.00555 -0.04088 0.02768
13.24069 2.74078 2.81276 2.68685 0.03518 -0.05668 0.05120
13.45775 2.77513 2.85031 2.78587 0.01883 -0.05499 0.06399
13.67481 2.72067 2.82556 2.73507 0.07170 -0.03805 0.07559
13.89187 2.61162 2.77280 2.64177 0.13515 -0.06337 0.08261
14.10893 2.52962 2.63645 2.61726 0.14759 -0.04335 0.06404
14.32599 2.46894 2.53926 2.49670 0.13580 -0.03145 0.05955
14.54305 2.38961 2.46731 2.43447 0.11537 -0.04523 0.05273
14.76012 2.30460 2.33352 2.32515 0.10354 -0.01717 0.05535
14.97718 2.23544 2.23579 2.19873 0.10175 -0.00777 0.05611
15.19424 2.17227 2.13120 2.10196 0.08784 0.00278 0.04657
15.41130 2.09422 2.03786 2.00427 0.05077 -0.00873 0.02869
15.62836 2.02615 1.94724 1.90344 0.02501 -0.00854 0.02964
15.84542 1.95452 1.87155 1.82688 0.01262 -0.00589 0.01862
16.06248 1.87759 1.80356 1.74700 -0.00232 -0.00825 0.00891
16.27954 1.79156 1.73506 1.66448 0.00723 0.00502 0.00555
16.49660 1.71204 1.64312 1.59301 0.00300 0.01965 0.00941
16.71366 1.63669 1.55886 1.53454 0.00227 0.02597 0.01130
16.93072 1.57311 1.50700 1.45809 0.00884 0.02273 0.02281
17.14778 1.49950 1.44259 1.41023 0.01728 0.02078 0.03397
17.36484 1.44216 1.38710 1.34964 0.02250 0.01628 0.03595
17.58190 1.37938 1.32591 1.29590 0.02761 0.02032 0.03962
17.79896 1.30815 1.26287 1.23686 0.03032 0.02208 0.03974
18.01602 1.23747 1.21332 1.18196 0.03424 0.02636 0.03249
18.23308 1.18002 1.16690 1.12171 0.03735 0.02255 0.03466
18.45014 1.12661 1.11873 1.07067 0.03218 0.02640 0.03190
18.66720 1.07161 1.06606 1.03015 0.02401 0.03239 0.02708
18.88426 1.02535 1.02411 0.98897 0.02143 0.03364 0.02678
19.10133 0.98035 0.98060 0.95246 0.01887 0.02898 0.02364
19.31839 0.94285 0.94277 0.91077 0.01291 0.02615 0.02259
19.53545 0.89875 0.90253 0.86909 0.00655 0.02631 0.02009
19.75251 0.86269 0.86584 0.83575 -0.00041 0.02638 0.01711
19.96957 0.82538 0.83406 0.80770 -0.00067 0.02179 0.01267
20.18663 0.80071 0.80648 0.77712 -0.00044 0.01915 0.00922
20.40369 0.77794 0.77490 0.74742 -0.00215 0.01926 0.00826
20.62075 0.74842 0.74805 0.72247 -0.00277 0.01555 0.00478
20.83781 0.72282 0.72279 0.70273 -0.00549 0.01482 0.00399
21.05487 0.69988 0.70136 0.68376 -0.00752 0.01263 0.00365
21.27193 0.68005 0.68431 0.66194 -0.00934 0.01144 0.00335
21.48899 0.66201 0.66625 0.64563 -0.01026 0.00783 -0.00193
21.70605 0.64298 0.64528 0.62852 -0.01423 0.00703 -0.00424
21.92311 0.62682 0.62292 0.61692 -0.01778 0.00723 -0.00509
22.14017 0.61040 0.60748 0.60186 -0.01934 0.00631 -0.00657
22.35723 0.59537 0.58976 0.58705 -0.01936 0.00678 -0.00767
22.57429 0.58147 0.57091 0.57375 -0.02032 0.00669 -0.01151
22.79135 0.56109 0.55325 0.55881 -0.02080 0.00638 -0.01364
23.00841 0.54786 0.53284 0.54334 -0.01887 0.00695 -0.01157
23.22548 0.52811 0.51702 0.52962 -0.01512 0.00528 -0.01124
23.44254 0.51106 0.50282 0.51734 -0.01178 0.00151 -0.01069
23.65960 0.49366 0.48935 0.50325 -0.00994 0.00255 -0.00935
23.87666 0.47909 0.47791 0.49057 -0.00764 0.00137 -0.00900
24.09372 0.46845 0.46801 0.48058 -0.00545 -0.00020 -0.00820
24.31078 0.45340 0.45409 0.47106 -0.00366 -0.00213 -0.00746
24.52784 0.44158 0.44271 0.46005 -0.00363 -0.00078 -0.00490
24.74490 0.43062 0.43211 0.45014 -0.00487 -0.00005 -0.00375
24.96196 0.41724 0.42172 0.44125 -0.00273 -0.00198 -0.00299
25.17902 0.40690 0.41000 0.42964 -0.00214 -0.00315 -0.00269
25.39608 0.39654 0.39766 0.41788 -0.00077 -0.00304 -0.00310
25.61314 0.38581 0.38802 0.40358 -0.00104 -0.00255 -0.00397
25.83020 0.37581 0.37760 0.39659 -0.00161 -0.00263 -0.00593
26.04726 0.36609 0.36778 0.38429 -0.00193 -0.00144 -0.00730
26.26432 0.35326 0.35791 0.37448 -0.00350 -0.00153 -0.00703
26.48138 0.34266 0.34887 0.36577 -0.00365 -0.00200 -0.00656
26.69844 0.33155 0.33961 0.35844 -0.00275 -0.00139 -0.00726
26.91550 0.31916 0.33075 0.34926 -0.00380 -0.00274 -0.00943
27.13256 0.30831 0.31978 0.34056 -0.00212 -0.00167 -0.00912
27.34963 0.29942 0.31030 0.33209 -0.00221 -0.00143 -0.00968
27.56669 0.29147 0.30347 0.32462 -0.00310 -0.00184 -0.00934
27.78375 0.28436 0.29706 0.31634 -0.00310 -0.00228 -0.00926
28.00081 0.27480 0.29084 0.31165 -0.00431 -0.00224 -0.00853
28.21787 0.26730 0.28496 0.30493 -0.00366 -0.00179 -0.00897
28.43493 0.26180 0.27898 0.29991 -0.00424 -0.00267 -0.00886
28.65199 0.25675 0.27304 0.29486 -0.00418 -0.00343 -0.00893
28.86905 0.25188 0.26605 0.28974 -0.00486 -0.00457 -0.00832
29.08611 0.24480 0.25942 0.28370 -0.00443 -0.00457 -0.00804
29.30317 0.23987 0.25267 0.27783 -0.00496 -0.00534 -0.00791
29.52023 0.23615 0.24716 0.27163 -0.00477 -0.00392 -0.00737
29.73729 0.23171 0.24224 0.26630 -0.00427 -0.00386 -0.00706
29.95435 0.22576 0.23863 0.25903 -0.00525 -0.00500 -0.00704
30.17141 0.22011 0.23407 0.25468 -0.00522 -0.00513 -0.00715
30.38847 0.21528 0.22972 0.25002 -0.00598 -0.00359 -0.00767
30.60553 0.21108 0.22512 0.24476 -0.00636 -0.00340 -0.00762
30.82259 0.20723 0.22053 0.23952 -0.00695 -0.00298 -0.00747
31.03965 0.20211 0.21548 0.23392 -0.00660 -0.00363 -0.00727
31.25671 0.19613 0.21037 0.22805 -0.00684 -0.00351 -0.00727
31.47377 0.19018 0.20425 0.22140 -0.00676 -0.00413 -0.00748
31.69084 0.18379 0.19759 0.21564 -0.00576 -0.00419 -0.00800
31.90790 0.17871 0.19125 0.20818 -0.00506 -0.00420 -0.00729
32.12496 0.17243 0.18350 0.20144 -0.00509 -0.00406 -0.00689
32.34202 0.16740 0.17633 0.19458 -0.00493 -0.00298 -0.00632
32.55908 0.16193 0.16974 0.18728 -0.00432 -0.00316 -0.00691
32.77614 0.15531 0.16312 0.17992 -0.00407 -0.00267 -0.00649
32.99320 0.14896 0.15686 0.17372 -0.00341 -0.00212 -0.00588
33.21026 0.14299 0.15223 0.16697 -0.00343 -0.00217 -0.00555
33.42732 0.13779 0.14625 0.16120 -0.00296 -0.00212 -0.00552
33.64438 0.13317 0.14009 0.15494 -0.00231 -0.00240 -0.00555
33.86144 0.12843 0.13497 0.14910 -0.00192 -0.00235 -0.00581
34.07850 0.12387 0.12947 0.14323 -0.00169 -0.00180 -0.00548
34.29556 0.11853 0.12428 0.13690 -0.00189 -0.00156 -0.00506
34.51262 0.11423 0.11973 0.13072 -0.00165 -0.00146 -0.00483
34.72968 0.10999 0.11526 0.12428 -0.00122 -0.00143 -0.00481
34.94674 0.10524 0.10972 0.11821 -0.00103 -0.00136 -0.00435
35.16380 0.09971 0.10442 0.11239 -0.00076 -0.00094 -0.00396
35.38086 0.09503 0.09944 0.10679 -0.00048 -0.00068 -0.00352
35.59792 0.09061 0.09445 0.10096 -0.00099 -0.00067 -0.00285
35.81499 0.08541 0.08881 0.09423 -0.00067 -0.00069 -0.00274
36.03205 0.08080 0.08322 0.08874 -0.00051 -0.00039 -0.00226
36.24911 0.07670 0.07871 0.08314 -0.00065 -0.00022 -0.00185
36.46617 0.07298 0.07402 0.07746 -0.00054 -0.00018 -0.00146
36.68323 0.06871 0.07017 0.07286 -0.00043 -0.00034 -0.00107
36.90029 0.06508 0.06593 0.06858 0.00010 -0.00010 -0.00117
37.11735 0.06145 0.06299 0.06421 0.00033 -0.00011 -0.00091
37.33441 0.05823 0.05968 0.06080 0.00055 0.00012 -0.00066
37.55147 0.05538 0.05695 0.05778 0.00046 0.00044 -0.00064
37.76853 0.05333 0.05430 0.05526 0.00034 0.00043 -0.00069
37.98559 0.05163 0.05189 0.05314 0.00032 0.00037 -0.00055
38.20265 0.04938 0.04999 0.05048 0.00055 0.00020 -0.00038
38.41971 0.04788 0.04802 0.04877 0.00056 0.00009 -0.00053
38.63677 0.04689 0.04630 0.04719 0.00024 0.00025 -0.00060
38.85383 0.04546 0.04507 0.04571 -0.00011 0.00011 -0.00041
39.07089 0.04417 0.04324 0.04402 -0.00030 0.00011 -0.00025
39.28795 0.04268 0.04194 0.04231 -0.00040 0.00023 -0.00026
39.50501 0.04118 0.04013 0.04058 -0.00040 0.00008 -0.00040
39.72207 0.03938 0.03843 0.03905 -0.00055 0.00027 -0.00049
39.93913 0.03754 0.03690 0.03719 -0.00094 0.00023 -0.00039
40.15620 0.03593 0.03528 0.03548 -0.00094 -0.00001 -0.00029
40.37326 0.03451 0.03391 0.03365 -0.00088 0.00012 -0.00020
40.59032 0.03301 0.03222 0.03206 -0.00125 0.00014 -0.00017
40.80738 0.03113 0.03075 0.03050 -0.00114 0.00014 0.00003
41.02444 0.02967 0.02947 0.02891 -0.00097 0.00012 0.00005
41.24150 0.02848 0.02802 0.02750 -0.00097 -0.00021 -0.00003
41.45856 0.02699 0.02678 0.02620 -0.00095 -0.00010 -0.00007
41.67562 0.02593 0.02553 0.02503 -0.00101 0.00013 -0.00008
41.89268 0.02487 0.02420 0.02383 -0.00097 0.00014 -0.00017
42.10974 0.02345 0.02295 0.02269 -0.00098 0.00023 -0.00002
42.32680 0.02227 0.02158 0.02164 -0.00088 0.00027 -0.00003
42.54386 0.02125 0.02045 0.02049 -0.00084 0.00034 -0.00005
42.76092 0.01995 0.01952 0.01950 -0.00089 0.00029 -0.00017
42.97798 0.01892 0.01858 0.01847 -0.00085 0.00033 -0.00034
43.19504 0.01800 0.01769 0.01736 -0.00071 0.00022 -0.00026
43.41210 0.01723 0.01660 0.01654 -0.00064 0.00012 -0.00026
43.62916 0.01629 0.01568 0.01569 -0.00066 0.00013 -0.00024
43.84622 0.01537 0.01476 0.01472 -0.00068 0.00017 -0.00023
44.06328 0.01434 0.01367 0.01359 -0.00052 0.00012 -0.00022
44.28035 0.01348 0.01271 0.01271 -0.00055 0.00013 -0.00032
44.49741 0.01255 0.01166 0.01172 -0.00048 0.00018 -0.00038
44.71447 0.01162 0.01087 0.01093 -0.00048 0.00010 -0.00028
44.93153 0.01076 0.01016 0.01038 -0.00046 -0.00002 -0.00027
45.14859 0.01012 0.00962 0.00978 -0.00040 0.00003 -0.00029
45.36565 0.00954 0.00910 0.00923 -0.00040 0.00003 -0.00023
45.58271 0.00886 0.00859 0.00879 -0.00039 0.00008 -0.00020
45.79977 0.00840 0.00822 0.00835 -0.00039 0.00005 -0.00023
46.01683 0.00793 0.00760 0.00799 -0.00031 0.00008 -0.00028
46.23389 0.00741 0.00722 0.00753 -0.00031 0.00003 -0.00022
46.45095 0.00702 0.00693 0.00723 -0.00031 0.00005 -0.00025
46.66801 0.00670 0.00662 0.00689 -0.00030 0.00010 -0.00024
46.88507 0.00641 0.00632 0.00670 -0.00030 0.00004 -0.00021
47.10213 0.00604 0.00607 0.00646 -0.00032 0.00004 -0.00016
47.31919 0.00574 0.00573 0.00603 -0.00035 0.00007 -0.00018
47.53625 0.00546 0.00550 0.00573 -0.00033 0.00003 -0.00016
47.75331 0.00522 0.00524 0.00554 -0.00031 -0.00001 -0.00019
47.97037 0.00503 0.00500 0.00529 -0.00026 -0.00008 -0.00016
48.18743 0.00483 0.00477 0.00510 -0.00026 -0.00007 -0.00013
48.40450 0.00464 0.00458 0.00497 -0.00026 -0.00002 -0.00012
48.62156 0.00449 0.00453 0.00487 -0.00022 -0.00003 -0.00013
48.83862 0.00435 0.00437 0.00473 -0.00018 -0.00001 -0.00019
49.05568 0.00427 0.00425 0.00459 -0.00019 -0.00003 -0.00013
49.27274 0.00421 0.00426 0.00450 -0.00022 -0.00003 -0.00012
49.48980 0.00406 0.00410 0.00431 -0.00025 -0.00003 -0.00017
49.70686 0.00387 0.00398 0.00412 -0.00027 -0.00001 -0.00012
49.92392 0.00374 0.00388 0.00392 -0.00023 -0.00002 -0.00008
50.14098 0.00358 0.00367 0.00368 -0.00022 0.00000 -0.00010
50.35804 0.00343 0.00350 0.00351 -0.00019 0.00003 -0.00013
50.57510 0.00340 0.00342 0.00343 -0.00014 0.00001 -0.00013
50.79216 0.00331 0.00336 0.00337 -0.00014 0.00003 -0.00009
51.00922 0.00326 0.00327 0.00326 -0.00014 0.00004 -0.00006
51.22628 0.00313 0.00311 0.00314 -0.00014 0.00002 -0.00009
51.44334 0.00298 0.00293 0.00298 -0.00016 0.00002 -0.00012
51.66040 0.00275 0.00268 0.00271 -0.00013 0.00003 -0.00011
51.87746 0.00247 0.00243 0.00242 -0.00012 0.00004 -0.00010
52.09452 0.00206 0.00209 0.00208 -0.00008 0.00005 -0.00009
52.31158 0.00169 0.00172 0.00168 -0.00006 0.00004 -0.00006
52.52864 0.00139 0.00138 0.00137 -0.00004 0.00001 -0.00003
52.74571 0.00117 0.00113 0.00114 -0.00005 -0.00001 -0.00002
52.96277 0.00100 0.00098 0.00095 -0.00004 -0.00002 -0.00002
53.17983 0.00086 0.00085 0.00082 -0.00003 -0.00002 -0.00002
53.39689 0.00079 0.00076 0.00075 -0.00002 -0.00002 -0.00001
53.61395 0.00073 0.00071 0.00070 -0.00001 -0.00001 -0.00001
53.83101 0.00068 0.00067 0.00067 -0.00000 -0.00000 -0.00001
54.04807 0.00064 0.00064 0.00064 -0.00001 0.00000 -0.00001
54.26513 0.00061 0.00061 0.00061 -0.00000 0.00000 -0.00001
54.48219 0.00059 0.00059 0.00059 -0.00000 0.00000 -0.00000
54.69925 0.00058 0.00058 0.00058 -0.00000 0.00000 -0.00000
54.91631 0.00057 0.00056 0.00056 -0.00000 0.00000 -0.00000
55.13337 0.00056 0.00055 0.00055 -0.00000 0.00000 -0.00000
55.35043 0.00055 0.00054 0.00054 -0.00000 0.00000 -0.00000
55.56749 0.00053 0.00053 0.00053 -0.00000 0.00000 -0.00000
55.78455 0.00053 0.00052 0.00052 -0.00000 0.00000 -0.00000
56.00161 0.00052 0.00051 0.00051 -0.00000 0.00000 -0.00000
56.21867 0.00051 0.00050 0.00050 -0.00000 0.00000 -0.00000
56.43573 0.00050 0.00050 0.00049 -0.00000 0.00000 -0.00000
56.65279 0.00049 0.00049 0.00049 -0.00000 0.00000 -0.00000
56.86986 0.00048 0.00048 0.00048 -0.00000 0.00000 -0.00000
57.08692 0.00047 0.00047 0.00047 -0.00000 0.00000 -0.00000
57.30398 0.00047 0.00046 0.00046 -0.00000 0.00000 -0.00000
57.52104 0.00046 0.00046 0.00046 -0.00000 0.00000 -0.00000
57.73810 0.00045 0.00045 0.00045 -0.00000 0.00000 -0.00000
57.95516 0.00045 0.00044 0.00044 -0.00000 0.00000 -0.00000
58.17222 0.00044 0.00044 0.00044 -0.00000 0.00000 -0.00000
58.38928 0.00043 0.00043 0.00043 -0.00000 0.00000 -0.00000
58.60634 0.00043 0.00042 0.00042 -0.00000 0.00000 -0.00000
58.82340 0.00042 0.00042 0.00042 -0.00000 0.00000 -0.00000
59.04046 0.00041 0.00041 0.00041 -0.00000 0.00000 -0.00000
59.25752 0.00041 0.00041 0.00040 -0.00000 0.00000 -0.00000
59.47458 0.00040 0.00040 0.00040 -0.00000 0.00000 -0.00000
59.69164 0.00040 0.00039 0.00039 -0.00000 0.00000 -0.00000
59.90870 0.00039 0.00039 0.00039 -0.00000 0.00000 -0.00000
60.12576 0.00039 0.00038 0.00038 -0.00000 0.00000 -0.00000
60.34282 0.00038 0.00038 0.00038 -0.00000 0.00000 -0.00000
60.55988 0.00038 0.00037 0.00037 -0.00000 0.00000 -0.00000
60.77694 0.00037 0.00037 0.00037 -0.00000 0.00000 -0.00000
60.99401 0.00037 0.00036 0.00036 -0.00000 0.00000 -0.00000
61.21107 0.00036 0.00036 0.00036 -0.00000 0.00000 -0.00000
61.42813 0.00036 0.00035 0.00035 -0.00000 0.00000 -0.00000
61.64519 0.00035 0.00035 0.00035 -0.00000 0.00000 -0.00000
61.86225 0.00035 0.00034 0.00034 -0.00000 0.00000 -0.00000
62.07931 0.00034 0.00034 0.00034 -0.00000 0.00000 -0.00000
62.29637 0.00034 0.00034 0.00033 -0.00000 0.00000 -0.00000
62.51343 0.00033 0.00033 0.00033 -0.00000 0.00000 -0.00000
62.73049 0.00033 0.00033 0.00033 -0.00000 0.00000 -0.00000
62.94755 0.00033 0.00032 0.00032 -0.00000 0.00000 -0.00000
63.16461 0.00032 0.00032 0.00032 -0.00000 0.00000 -0.00000
63.38167 0.00032 0.00032 0.00031 -0.00000 0.00000 -0.00000
63.59873 0.00031 0.00031 0.00031 -0.00000 0.00000 -0.00000
63.81579 0.00031 0.00031 0.00031 -0.00000 0.00000 -0.00000
64.03285 0.00031 0.00030 0.00030 -0.00000 0.00000 -0.00000
64.24991 0.00030 0.00030 0.00030 -0.00000 0.00000 -0.00000
64.46697 0.00030 0.00030 0.00029 -0.00000 0.00000 -0.00000
64.68403 0.00030 0.00029 0.00029 -0.00000 0.00000 -0.00000
64.90109 0.00029 0.00029 0.00029 -0.00000 0.00000 -0.00000
frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 9.29773 6.03965 7.81465 -0.49614 -0.08300 0.96713
0.21706 4.86247 4.69300 3.86788 -0.17608 0.12332 0.76879
0.43412 3.55016 3.59898 3.27357 0.13685 0.09621 -0.09557
0.65118 3.74443 3.85222 3.17583 0.06150 0.08624 -0.13027
0.86824 3.86008 3.92982 3.43561 0.23108 0.06541 0.00437
1.08530 4.11254 4.18057 3.62824 0.15137 0.08629 0.01817
1.30236 4.34872 4.39306 3.65973 0.13542 0.09990 0.03281
1.51942 4.24473 4.34377 3.77340 0.18211 -0.06088 0.07370
1.73648 4.30737 4.34922 3.87840 0.36193 0.02781 0.06055
1.95354 4.34837 4.55080 3.74339 0.37256 0.16959 0.21053
2.17061 4.64459 4.47277 3.76005 0.37124 0.16481 0.26814
2.38767 4.87454 3.98030 4.00797 0.40378 0.06548 0.27812
2.60473 4.61317 3.99260 3.92793 0.18397 0.17737 0.25422
2.82179 4.39883 4.28576 3.75154 0.17124 0.11278 0.14249
3.03885 4.61653 4.26815 3.98121 0.06300 0.06504 0.13718
3.25591 4.85305 4.27647 4.11966 -0.07901 0.03173 0.13292
3.47297 4.46704 4.01444 3.69021 -0.19096 0.09136 0.01977
3.69003 4.02744 3.49147 3.63894 -0.37359 0.09947 0.24207
3.90709 3.49964 3.38732 3.56950 -0.05717 0.09527 -0.02042
4.12415 3.25410 3.18111 3.35217 0.22932 0.28548 -0.09556
4.34121 3.10139 3.10748 3.31093 0.28258 0.19195 -0.11232
4.55827 2.67596 2.69782 2.86792 -0.03211 -0.12636 -0.24072
4.77533 1.89696 2.31264 2.30757 -0.34110 -0.19551 -0.23957
4.99239 1.30611 1.41002 1.70489 -0.55567 -0.12813 -0.23926
5.20945 0.78410 0.86474 1.54325 -0.35548 -0.04036 -0.47244
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60.12576 0.89953 0.90047 0.90149 0.00003 -0.00028 -0.00033
60.34282 0.90037 0.90130 0.90231 0.00003 -0.00028 -0.00033
60.55988 0.90119 0.90212 0.90312 0.00003 -0.00028 -0.00033
60.77694 0.90200 0.90292 0.90392 0.00003 -0.00028 -0.00033
60.99401 0.90280 0.90372 0.90472 0.00002 -0.00027 -0.00032
61.21107 0.90359 0.90450 0.90550 0.00002 -0.00027 -0.00032
61.42813 0.90437 0.90528 0.90626 0.00002 -0.00027 -0.00032
61.64519 0.90514 0.90604 0.90702 0.00002 -0.00027 -0.00032
61.86225 0.90589 0.90679 0.90777 0.00002 -0.00027 -0.00032
62.07931 0.90664 0.90754 0.90851 0.00002 -0.00026 -0.00032
62.29637 0.90738 0.90827 0.90924 0.00001 -0.00026 -0.00032
62.51343 0.90811 0.90899 0.90996 0.00001 -0.00026 -0.00032
62.73049 0.90883 0.90971 0.91067 0.00001 -0.00026 -0.00032
62.94755 0.90954 0.91042 0.91138 0.00001 -0.00026 -0.00032
63.16461 0.91025 0.91111 0.91207 0.00001 -0.00026 -0.00032
63.38167 0.91094 0.91180 0.91275 0.00001 -0.00025 -0.00031
63.59873 0.91163 0.91248 0.91343 0.00001 -0.00025 -0.00031
63.81579 0.91230 0.91316 0.91410 0.00001 -0.00025 -0.00031
64.03285 0.91297 0.91382 0.91476 0.00000 -0.00025 -0.00031
64.24991 0.91363 0.91447 0.91541 0.00000 -0.00025 -0.00031
64.46697 0.91428 0.91512 0.91605 0.00000 -0.00025 -0.00031
64.68403 0.91493 0.91576 0.91669 0.00000 -0.00025 -0.00031
64.90109 0.91557 0.91639 0.91732 0.00000 -0.00024 -0.00031
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 57.26964 42.04998 44.04557 -4.93951 -0.23815 11.70250
0.21706 5.73565 4.64197 4.15265 -0.58777 0.08932 1.40376
0.43412 2.39336 1.79327 1.94356 -0.06510 0.05380 0.54900
0.65118 1.48058 1.19807 1.09271 -0.20377 0.04608 0.16412
0.86824 1.07892 0.86227 0.83227 -0.06434 0.01599 0.15088
1.08530 0.88440 0.78674 0.71108 -0.04109 0.02121 0.07773
1.30236 1.03435 0.90992 0.74897 -0.07620 0.10155 0.04876
1.51942 0.99196 1.07426 0.71193 -0.11352 0.03615 0.04053
1.73648 1.04409 1.03814 0.90462 -0.08103 -0.13182 -0.04986
1.95354 0.95479 1.25657 0.89891 0.07058 -0.07304 0.00118
2.17061 1.06659 1.85058 0.86683 0.14569 0.12901 0.08695
2.38767 1.36032 1.54743 0.95952 0.27764 -0.01839 0.11693
2.60473 2.03193 1.48142 1.31343 0.42086 0.10078 0.25941
2.82179 1.74460 1.55380 1.20862 0.34905 0.10742 0.29794
3.03885 1.84071 1.90119 1.22018 0.43018 0.09933 0.19792
3.25591 2.38973 2.18826 1.72119 0.36990 0.05854 0.28722
3.47297 2.97065 2.65017 2.01137 0.38333 0.04002 0.17395
3.69003 3.17018 2.64166 1.82256 0.06624 0.10048 0.34448
3.90709 3.18909 2.56565 2.21349 -0.21743 0.00304 0.43227
4.12415 3.20499 2.69986 2.18224 0.00907 0.14211 0.31995
4.34121 3.23514 2.83845 2.45896 0.33724 0.38290 0.30367
4.55827 3.65022 3.00269 2.80804 0.57279 0.38512 0.31597
4.77533 3.60270 3.14935 2.81515 0.50174 0.18667 0.29152
4.99239 3.14294 3.15317 2.48029 0.11877 0.05460 0.19748
5.20945 2.42253 2.17199 2.10999 -0.08144 0.09639 0.09826
5.42651 1.77371 1.56008 1.70867 -0.09605 0.13340 -0.17397
5.64357 1.35318 1.19062 1.21413 -0.08783 0.13994 -0.16929
5.86063 1.15287 1.01564 0.97630 -0.08569 0.05858 -0.11295
6.07769 1.03919 0.92564 0.91324 -0.05994 0.01705 -0.08114
6.29475 1.03939 0.95209 0.92441 -0.08229 0.01410 -0.08085
6.51182 1.03734 0.95483 0.88795 -0.08391 -0.02339 -0.05826
6.72888 1.05000 0.95754 0.90280 -0.07761 -0.04502 -0.06904
6.94594 1.07765 1.02596 0.91500 -0.10030 -0.04615 -0.07342
7.16300 1.14252 1.06478 0.92489 -0.11212 -0.03396 -0.04870
7.38006 1.17286 1.06097 0.91830 -0.12591 -0.01979 -0.01591
7.59712 1.12349 1.04374 0.91395 -0.10354 -0.03548 -0.00403
7.81418 1.05277 1.03617 0.91175 -0.07602 -0.02554 0.00507
8.03124 1.02626 1.02486 0.95868 -0.05367 -0.01279 0.00659
8.24830 1.03158 1.01780 0.98182 -0.03120 -0.00736 0.01771
8.46536 1.07250 1.06086 1.02114 -0.00557 -0.00792 0.02319
8.68242 1.12229 1.13732 1.05350 0.00923 -0.00287 0.01252
8.89948 1.19344 1.22483 1.11465 0.00748 0.00596 0.00503
9.11654 1.28511 1.32302 1.20703 0.00651 0.02488 -0.00386
9.33360 1.35999 1.42408 1.31505 0.01420 0.01355 -0.02053
9.55066 1.47339 1.51299 1.43834 0.00132 -0.02054 -0.03078
9.76772 1.57496 1.61089 1.54619 -0.01842 -0.03379 -0.02655
9.98478 1.68877 1.69566 1.67087 -0.03707 -0.03316 -0.02269
10.20184 1.82533 1.79187 1.82408 -0.05258 -0.01501 -0.02034
10.41890 1.92860 1.91742 1.96596 -0.06163 0.00509 -0.02913
10.63597 2.03992 2.01324 2.05604 -0.07054 -0.00215 -0.02770
10.85303 2.14658 2.11474 2.14596 -0.05670 0.00764 -0.03650
11.07009 2.26295 2.20781 2.24410 -0.03234 -0.00117 -0.03237
11.28715 2.34550 2.25373 2.28011 -0.03540 -0.00174 -0.02797
11.50421 2.44681 2.33028 2.34534 -0.06637 0.00302 -0.02592
11.72127 2.52490 2.39444 2.42917 -0.08527 -0.00984 -0.00757
11.93833 2.61476 2.46415 2.50280 -0.08368 -0.00797 -0.01189
12.15539 2.71245 2.51872 2.53994 -0.09876 0.00241 -0.01706
12.37245 2.75910 2.61063 2.55913 -0.10798 0.00377 0.00029
12.58951 2.73998 2.64257 2.58231 -0.08029 -0.00903 0.01137
12.80657 2.73836 2.68865 2.59295 -0.02845 -0.02491 0.03161
13.02363 2.76030 2.72772 2.61437 0.00779 -0.04162 0.02849
13.24069 2.74465 2.81941 2.69386 0.03707 -0.05700 0.05222
13.45775 2.77670 2.85351 2.78996 0.02060 -0.05498 0.06460
13.67481 2.71925 2.82582 2.73508 0.07418 -0.03804 0.07625
13.89187 2.60847 2.77000 2.64028 0.13689 -0.06324 0.08273
14.10893 2.52529 2.63157 2.61365 0.14841 -0.04281 0.06397
14.32599 2.46336 2.53317 2.49109 0.13604 -0.03119 0.05950
14.54305 2.38294 2.45997 2.42787 0.11520 -0.04470 0.05249
14.76012 2.29717 2.32473 2.31684 0.10332 -0.01647 0.05528
14.97718 2.22731 2.22641 2.18966 0.10123 -0.00725 0.05578
15.19424 2.16343 2.12127 2.09239 0.08703 0.00315 0.04615
15.41130 2.08476 2.02762 1.99414 0.04981 -0.00842 0.02823
15.62836 2.01622 1.93672 1.89318 0.02421 -0.00816 0.02928
15.84542 1.94406 1.86095 1.81652 0.01192 -0.00552 0.01819
16.06248 1.86671 1.79277 1.73635 -0.00270 -0.00775 0.00861
16.27954 1.78034 1.72397 1.65379 0.00697 0.00558 0.00540
16.49660 1.70070 1.63180 1.58246 0.00277 0.02014 0.00933
16.71366 1.62537 1.54777 1.52388 0.00219 0.02633 0.01133
16.93072 1.56169 1.49606 1.44757 0.00883 0.02296 0.02290
17.14778 1.48810 1.43162 1.39982 0.01728 0.02098 0.03401
17.36484 1.43081 1.37627 1.33927 0.02249 0.01649 0.03589
17.58190 1.36799 1.31514 1.28557 0.02757 0.02053 0.03952
17.79896 1.29678 1.25221 1.22664 0.03027 0.02227 0.03953
18.01602 1.22632 1.20297 1.17185 0.03410 0.02650 0.03225
18.23308 1.16909 1.15664 1.11173 0.03711 0.02270 0.03442
18.45014 1.11591 1.10863 1.06104 0.03185 0.02656 0.03159
18.66720 1.06118 1.05614 1.02074 0.02366 0.03249 0.02679
18.88426 1.01518 1.01442 0.97979 0.02110 0.03366 0.02645
19.10133 0.97046 0.97116 0.94346 0.01848 0.02892 0.02332
19.31839 0.93320 0.93351 0.90196 0.01253 0.02611 0.02226
19.53545 0.88934 0.89350 0.86051 0.00615 0.02625 0.01974
19.75251 0.85356 0.85705 0.82748 -0.00077 0.02629 0.01675
19.96957 0.81656 0.82554 0.79966 -0.00095 0.02166 0.01231
20.18663 0.79219 0.79817 0.76928 -0.00073 0.01903 0.00887
20.40369 0.76964 0.76679 0.73980 -0.00243 0.01914 0.00793
20.62075 0.74029 0.74018 0.71514 -0.00303 0.01541 0.00444
20.83781 0.71495 0.71513 0.69563 -0.00577 0.01468 0.00368
21.05487 0.69224 0.69395 0.67682 -0.00778 0.01250 0.00337
21.27193 0.67263 0.67710 0.65519 -0.00958 0.01130 0.00304
21.48899 0.65477 0.65917 0.63911 -0.01050 0.00768 -0.00223
21.70605 0.63592 0.63834 0.62216 -0.01445 0.00692 -0.00451
21.92311 0.61993 0.61615 0.61073 -0.01797 0.00711 -0.00535
22.14017 0.60366 0.60088 0.59578 -0.01949 0.00621 -0.00682
22.35723 0.58879 0.58328 0.58111 -0.01949 0.00668 -0.00791
22.57429 0.57500 0.56456 0.56794 -0.02042 0.00658 -0.01174
22.79135 0.55473 0.54704 0.55311 -0.02086 0.00627 -0.01381
23.00841 0.54163 0.52678 0.53775 -0.01889 0.00684 -0.01172
23.22548 0.52198 0.51112 0.52417 -0.01511 0.00515 -0.01138
23.44254 0.50508 0.49707 0.51199 -0.01176 0.00139 -0.01080
23.65960 0.48780 0.48374 0.49801 -0.00992 0.00244 -0.00946
23.87666 0.47339 0.47244 0.48546 -0.00762 0.00126 -0.00910
24.09372 0.46288 0.46265 0.47558 -0.00544 -0.00031 -0.00829
24.31078 0.44793 0.44883 0.46615 -0.00366 -0.00223 -0.00753
24.52784 0.43626 0.43757 0.45523 -0.00365 -0.00086 -0.00498
24.74490 0.42538 0.42708 0.44541 -0.00488 -0.00014 -0.00382
24.96196 0.41212 0.41679 0.43659 -0.00273 -0.00207 -0.00308
25.17902 0.40189 0.40514 0.42506 -0.00214 -0.00322 -0.00278
25.39608 0.39163 0.39291 0.41336 -0.00079 -0.00310 -0.00320
25.61314 0.38098 0.38338 0.39916 -0.00107 -0.00261 -0.00408
25.83020 0.37109 0.37304 0.39226 -0.00164 -0.00268 -0.00604
26.04726 0.36144 0.36331 0.38003 -0.00197 -0.00148 -0.00740
26.26432 0.34869 0.35354 0.37031 -0.00354 -0.00158 -0.00712
26.48138 0.33818 0.34457 0.36169 -0.00368 -0.00204 -0.00665
26.69844 0.32715 0.33540 0.35443 -0.00277 -0.00144 -0.00735
26.91550 0.31485 0.32661 0.34532 -0.00383 -0.00278 -0.00951
27.13256 0.30410 0.31573 0.33669 -0.00214 -0.00170 -0.00919
27.34963 0.29531 0.30634 0.32830 -0.00224 -0.00148 -0.00975
27.56669 0.28745 0.29960 0.32091 -0.00313 -0.00189 -0.00940
27.78375 0.28043 0.29327 0.31271 -0.00314 -0.00233 -0.00931
28.00081 0.27095 0.28712 0.30809 -0.00434 -0.00228 -0.00857
28.21787 0.26355 0.28133 0.30143 -0.00369 -0.00183 -0.00902
28.43493 0.25813 0.27540 0.29648 -0.00426 -0.00272 -0.00891
28.65199 0.25316 0.26952 0.29148 -0.00421 -0.00347 -0.00897
28.86905 0.24835 0.26259 0.28641 -0.00488 -0.00461 -0.00835
29.08611 0.24135 0.25602 0.28042 -0.00446 -0.00461 -0.00808
29.30317 0.23648 0.24934 0.27459 -0.00499 -0.00537 -0.00794
29.52023 0.23284 0.24389 0.26844 -0.00479 -0.00394 -0.00740
29.73729 0.22844 0.23904 0.26315 -0.00429 -0.00389 -0.00709
29.95435 0.22254 0.23549 0.25593 -0.00527 -0.00502 -0.00707
30.17141 0.21695 0.23097 0.25163 -0.00524 -0.00514 -0.00718
30.38847 0.21218 0.22666 0.24701 -0.00600 -0.00360 -0.00770
30.60553 0.20803 0.22211 0.24178 -0.00638 -0.00341 -0.00765
30.82259 0.20422 0.21755 0.23658 -0.00697 -0.00300 -0.00749
31.03965 0.19914 0.21254 0.23101 -0.00661 -0.00364 -0.00729
31.25671 0.19320 0.20747 0.22517 -0.00684 -0.00353 -0.00729
31.47377 0.18729 0.20137 0.21855 -0.00675 -0.00414 -0.00750
31.69084 0.18094 0.19475 0.21283 -0.00575 -0.00420 -0.00801
31.90790 0.17591 0.18845 0.20540 -0.00506 -0.00420 -0.00729
32.12496 0.16966 0.18073 0.19869 -0.00509 -0.00406 -0.00690
32.34202 0.16469 0.17360 0.19186 -0.00491 -0.00298 -0.00633
32.55908 0.15925 0.16705 0.18460 -0.00431 -0.00316 -0.00692
32.77614 0.15266 0.16047 0.17728 -0.00406 -0.00267 -0.00648
32.99320 0.14636 0.15427 0.17111 -0.00340 -0.00212 -0.00588
33.21026 0.14043 0.14968 0.16440 -0.00341 -0.00217 -0.00554
33.42732 0.13528 0.14373 0.15867 -0.00294 -0.00212 -0.00552
33.64438 0.13071 0.13762 0.15245 -0.00229 -0.00240 -0.00554
33.86144 0.12601 0.13254 0.14665 -0.00191 -0.00234 -0.00580
34.07850 0.12149 0.12708 0.14082 -0.00168 -0.00179 -0.00547
34.29556 0.11619 0.12193 0.13451 -0.00187 -0.00155 -0.00505
34.51262 0.11193 0.11742 0.12837 -0.00163 -0.00146 -0.00482
34.72968 0.10773 0.11298 0.12197 -0.00121 -0.00143 -0.00480
34.94674 0.10301 0.10748 0.11594 -0.00102 -0.00135 -0.00433
35.16380 0.09752 0.10222 0.11016 -0.00075 -0.00093 -0.00395
35.38086 0.09289 0.09728 0.10459 -0.00047 -0.00067 -0.00351
35.59792 0.08850 0.09233 0.09880 -0.00098 -0.00066 -0.00284
35.81499 0.08334 0.08672 0.09211 -0.00066 -0.00069 -0.00272
36.03205 0.07877 0.08117 0.08666 -0.00050 -0.00038 -0.00225
36.24911 0.07471 0.07671 0.08110 -0.00064 -0.00021 -0.00184
36.46617 0.07103 0.07206 0.07547 -0.00053 -0.00018 -0.00144
36.68323 0.06680 0.06825 0.07091 -0.00042 -0.00033 -0.00106
36.90029 0.06321 0.06405 0.06667 0.00011 -0.00009 -0.00116
37.11735 0.05962 0.06115 0.06235 0.00033 -0.00010 -0.00090
37.33441 0.05644 0.05788 0.05898 0.00056 0.00013 -0.00065
37.55147 0.05363 0.05519 0.05600 0.00046 0.00044 -0.00063
37.76853 0.05162 0.05258 0.05352 0.00034 0.00043 -0.00069
37.98559 0.04996 0.05020 0.05145 0.00032 0.00037 -0.00055
38.20265 0.04774 0.04835 0.04882 0.00055 0.00020 -0.00038
38.41971 0.04628 0.04641 0.04715 0.00056 0.00009 -0.00053
38.63677 0.04532 0.04472 0.04560 0.00023 0.00025 -0.00060
38.85383 0.04392 0.04352 0.04416 -0.00012 0.00011 -0.00041
39.07089 0.04266 0.04172 0.04249 -0.00031 0.00011 -0.00025
39.28795 0.04119 0.04045 0.04081 -0.00041 0.00023 -0.00026
39.50501 0.03972 0.03867 0.03911 -0.00040 0.00008 -0.00040
39.72207 0.03795 0.03700 0.03761 -0.00055 0.00027 -0.00049
39.93913 0.03613 0.03550 0.03578 -0.00095 0.00023 -0.00038
40.15620 0.03455 0.03390 0.03409 -0.00094 -0.00001 -0.00029
40.37326 0.03315 0.03255 0.03229 -0.00088 0.00012 -0.00020
40.59032 0.03167 0.03089 0.03073 -0.00125 0.00014 -0.00017
40.80738 0.02982 0.02944 0.02919 -0.00114 0.00014 0.00003
41.02444 0.02838 0.02819 0.02763 -0.00097 0.00012 0.00005
41.24150 0.02722 0.02676 0.02624 -0.00097 -0.00021 -0.00003
41.45856 0.02575 0.02554 0.02496 -0.00095 -0.00010 -0.00007
41.67562 0.02471 0.02431 0.02382 -0.00101 0.00013 -0.00008
41.89268 0.02367 0.02301 0.02264 -0.00097 0.00014 -0.00018
42.10974 0.02228 0.02177 0.02152 -0.00098 0.00023 -0.00002
42.32680 0.02112 0.02043 0.02049 -0.00088 0.00027 -0.00003
42.54386 0.02011 0.01932 0.01936 -0.00084 0.00033 -0.00005
42.76092 0.01884 0.01841 0.01839 -0.00089 0.00029 -0.00017
42.97798 0.01783 0.01749 0.01738 -0.00084 0.00033 -0.00035
43.19504 0.01693 0.01662 0.01630 -0.00071 0.00022 -0.00026
43.41210 0.01618 0.01555 0.01549 -0.00064 0.00012 -0.00027
43.62916 0.01525 0.01465 0.01466 -0.00066 0.00013 -0.00025
43.84622 0.01435 0.01375 0.01371 -0.00068 0.00016 -0.00023
44.06328 0.01333 0.01267 0.01259 -0.00052 0.00012 -0.00022
44.28035 0.01250 0.01174 0.01174 -0.00055 0.00013 -0.00032
44.49741 0.01158 0.01070 0.01077 -0.00048 0.00017 -0.00038
44.71447 0.01067 0.00993 0.00999 -0.00048 0.00009 -0.00028
44.93153 0.00983 0.00924 0.00946 -0.00045 -0.00002 -0.00027
45.14859 0.00920 0.00871 0.00887 -0.00040 0.00003 -0.00029
45.36565 0.00864 0.00821 0.00834 -0.00040 0.00003 -0.00023
45.58271 0.00798 0.00772 0.00792 -0.00039 0.00007 -0.00021
45.79977 0.00753 0.00736 0.00750 -0.00038 0.00005 -0.00024
46.01683 0.00708 0.00676 0.00715 -0.00031 0.00008 -0.00028
46.23389 0.00657 0.00639 0.00671 -0.00031 0.00003 -0.00023
46.45095 0.00620 0.00611 0.00642 -0.00031 0.00004 -0.00025
46.66801 0.00589 0.00582 0.00609 -0.00029 0.00010 -0.00025
46.88507 0.00561 0.00553 0.00592 -0.00029 0.00003 -0.00021
47.10213 0.00526 0.00529 0.00569 -0.00032 0.00004 -0.00016
47.31919 0.00498 0.00497 0.00528 -0.00035 0.00006 -0.00018
47.53625 0.00471 0.00475 0.00499 -0.00033 0.00003 -0.00016
47.75331 0.00448 0.00450 0.00480 -0.00031 -0.00001 -0.00019
47.97037 0.00430 0.00427 0.00457 -0.00026 -0.00008 -0.00016
48.18743 0.00411 0.00406 0.00439 -0.00026 -0.00007 -0.00013
48.40450 0.00394 0.00388 0.00427 -0.00026 -0.00002 -0.00012
48.62156 0.00379 0.00384 0.00418 -0.00022 -0.00003 -0.00013
48.83862 0.00367 0.00369 0.00405 -0.00017 -0.00001 -0.00019
49.05568 0.00360 0.00359 0.00393 -0.00019 -0.00004 -0.00013
49.27274 0.00354 0.00360 0.00384 -0.00022 -0.00003 -0.00012
49.48980 0.00340 0.00346 0.00367 -0.00024 -0.00004 -0.00017
49.70686 0.00322 0.00334 0.00349 -0.00027 -0.00001 -0.00012
49.92392 0.00311 0.00325 0.00329 -0.00023 -0.00002 -0.00008
50.14098 0.00296 0.00305 0.00306 -0.00022 -0.00000 -0.00010
50.35804 0.00282 0.00289 0.00291 -0.00019 0.00003 -0.00013
50.57510 0.00280 0.00282 0.00283 -0.00014 0.00001 -0.00013
50.79216 0.00271 0.00276 0.00278 -0.00014 0.00003 -0.00010
51.00922 0.00267 0.00268 0.00268 -0.00014 0.00003 -0.00006
51.22628 0.00255 0.00253 0.00256 -0.00014 0.00002 -0.00010
51.44334 0.00241 0.00236 0.00242 -0.00016 0.00002 -0.00012
51.66040 0.00219 0.00212 0.00216 -0.00013 0.00003 -0.00011
51.87746 0.00191 0.00188 0.00187 -0.00012 0.00004 -0.00011
52.09452 0.00151 0.00155 0.00154 -0.00008 0.00004 -0.00009
52.31158 0.00115 0.00118 0.00115 -0.00006 0.00004 -0.00006
52.52864 0.00086 0.00086 0.00085 -0.00004 0.00001 -0.00004
52.74571 0.00065 0.00061 0.00062 -0.00005 -0.00002 -0.00002
52.96277 0.00048 0.00046 0.00044 -0.00004 -0.00002 -0.00003
53.17983 0.00035 0.00034 0.00032 -0.00003 -0.00002 -0.00002
53.39689 0.00028 0.00027 0.00026 -0.00002 -0.00002 -0.00002
53.61395 0.00024 0.00022 0.00022 -0.00001 -0.00001 -0.00002
53.83101 0.00019 0.00019 0.00019 -0.00000 -0.00001 -0.00001
54.04807 0.00016 0.00016 0.00017 -0.00001 -0.00000 -0.00001
54.26513 0.00014 0.00014 0.00014 -0.00000 -0.00000 -0.00001
54.48219 0.00013 0.00013 0.00013 -0.00000 -0.00000 -0.00001
54.69925 0.00012 0.00012 0.00012 -0.00000 -0.00000 -0.00000
54.91631 0.00011 0.00011 0.00012 -0.00000 -0.00000 -0.00000
55.13337 0.00011 0.00011 0.00011 -0.00000 -0.00000 -0.00000
55.35043 0.00010 0.00010 0.00011 -0.00000 -0.00000 -0.00000
55.56749 0.00010 0.00010 0.00010 -0.00000 -0.00000 -0.00000
55.78455 0.00010 0.00010 0.00010 -0.00000 -0.00000 -0.00000
56.00161 0.00009 0.00009 0.00010 -0.00000 -0.00000 -0.00000
56.21867 0.00009 0.00009 0.00009 -0.00000 -0.00000 -0.00000
56.43573 0.00009 0.00009 0.00009 -0.00000 -0.00000 -0.00000
56.65279 0.00008 0.00008 0.00009 -0.00000 -0.00000 -0.00000
56.86986 0.00008 0.00008 0.00008 -0.00000 -0.00000 -0.00000
57.08692 0.00008 0.00008 0.00008 -0.00000 -0.00000 -0.00000
57.30398 0.00008 0.00008 0.00008 -0.00000 -0.00000 -0.00000
57.52104 0.00007 0.00007 0.00008 -0.00000 -0.00000 -0.00000
57.73810 0.00007 0.00007 0.00007 -0.00000 -0.00000 -0.00000
57.95516 0.00007 0.00007 0.00007 -0.00000 -0.00000 -0.00000
58.17222 0.00007 0.00007 0.00007 -0.00000 -0.00000 -0.00000
58.38928 0.00006 0.00007 0.00007 -0.00000 -0.00000 -0.00000
58.60634 0.00006 0.00006 0.00007 -0.00000 -0.00000 -0.00000
58.82340 0.00006 0.00006 0.00006 -0.00000 -0.00000 -0.00000
59.04046 0.00006 0.00006 0.00006 -0.00000 -0.00000 -0.00000
59.25752 0.00006 0.00006 0.00006 -0.00000 -0.00000 -0.00000
59.47458 0.00006 0.00006 0.00006 -0.00000 -0.00000 -0.00000
59.69164 0.00006 0.00006 0.00006 -0.00000 -0.00000 -0.00000
59.90870 0.00005 0.00005 0.00006 -0.00000 -0.00000 -0.00000
60.12576 0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00000
60.34282 0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00000
60.55988 0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00000
60.77694 0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00000
60.99401 0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00000
61.21107 0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00000
61.42813 0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00000
61.64519 0.00004 0.00004 0.00005 -0.00000 -0.00000 -0.00000
61.86225 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
62.07931 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
62.29637 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
62.51343 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
62.73049 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
62.94755 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
63.16461 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
63.38167 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
63.59873 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
63.81579 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
64.03285 0.00003 0.00003 0.00004 -0.00000 -0.00000 -0.00000
64.24991 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00000
64.46697 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00000
64.68403 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00000
64.90109 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00000
frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 3.59745 4.07385 2.94807 0.03520 0.18004 0.42698
0.21706 3.17547 3.44147 2.91411 0.30574 0.10312 -0.08288
0.43412 3.28226 3.44228 3.10400 0.15961 0.07901 -0.35000
0.65118 3.69067 3.80634 3.16739 0.12111 0.07534 -0.17150
0.86824 3.84283 3.91796 3.43834 0.24934 0.06346 -0.02156
1.08530 4.10641 4.16225 3.62892 0.15893 0.08409 0.01120
1.30236 4.30087 4.34489 3.63485 0.14713 0.08453 0.03049
1.51942 4.19537 4.26718 3.74882 0.19811 -0.06775 0.07255
1.73648 4.24896 4.28113 3.82640 0.37479 0.04453 0.07036
1.95354 4.30150 4.46424 3.69230 0.36719 0.17915 0.21428
2.17061 4.58977 4.33036 3.71387 0.35941 0.15223 0.26337
2.38767 4.79832 3.87574 3.95752 0.38191 0.06792 0.27172
2.60473 4.48185 3.89959 3.84925 0.15039 0.16967 0.23608
2.82179 4.29990 4.19536 3.68577 0.14663 0.10542 0.12216
3.03885 4.51801 4.15888 3.91999 0.03385 0.05864 0.12600
3.25591 4.72543 4.15600 4.02900 -0.10257 0.02821 0.11619
3.47297 4.31017 3.87152 3.58524 -0.21504 0.08941 0.01106
3.69003 3.86750 3.35643 3.55219 -0.37823 0.09392 0.22421
3.90709 3.34620 3.26389 3.46459 -0.04490 0.09585 -0.04263
4.12415 3.10673 3.05622 3.25497 0.22949 0.27922 -0.11069
4.34121 2.96011 2.98207 3.20482 0.26692 0.17402 -0.12601
4.55827 2.52010 2.57008 2.74931 -0.05863 -0.14416 -0.25502
4.77533 1.74875 2.18337 2.19300 -0.36384 -0.20376 -0.25245
4.99239 1.18278 1.28342 1.60834 -0.56123 -0.13026 -0.24720
5.20945 0.69381 0.78300 1.46480 -0.35267 -0.04421 -0.47666
5.42651 0.82532 1.00767 1.25284 -0.21742 -0.04768 -0.34321
5.64357 1.08839 1.21747 1.31911 -0.17702 -0.15861 -0.15026
5.86063 1.34958 1.50088 1.59620 -0.12166 -0.16703 -0.08009
6.07769 1.59627 1.74236 1.82402 -0.12164 -0.13322 -0.07610
6.29475 1.77551 1.90865 1.93773 -0.11189 -0.12734 -0.05703
6.51182 1.90299 1.98838 2.01786 -0.09779 -0.12306 -0.03500
6.72888 1.98227 2.10620 2.12476 -0.07905 -0.09274 -0.04841
6.94594 2.08343 2.17099 2.15634 -0.08164 -0.05822 -0.00579
7.16300 2.10730 2.18142 2.20451 -0.05783 -0.03682 0.02472
7.38006 2.09928 2.18543 2.24256 -0.01641 -0.03886 0.02211
7.59712 2.05724 2.21030 2.29089 0.01986 -0.03876 0.01251
7.81418 2.12210 2.26447 2.36727 0.03454 -0.01037 0.00365
8.03124 2.20564 2.30491 2.42203 0.04305 -0.01270 0.00365
8.24830 2.30218 2.38619 2.46916 0.04367 -0.01751 -0.00102
8.46536 2.39164 2.48681 2.52237 0.04161 -0.01274 -0.01777
8.68242 2.46658 2.56397 2.58290 0.01432 -0.00929 -0.03143
8.89948 2.54093 2.60336 2.65640 0.00360 -0.00790 -0.02961
9.11654 2.58304 2.64231 2.72009 -0.00406 -0.02127 -0.04022
9.33360 2.63184 2.66496 2.75703 -0.02010 -0.04788 -0.03360
9.55066 2.65941 2.65253 2.78924 -0.03857 -0.05371 -0.02247
9.76772 2.67471 2.65252 2.77877 -0.04978 -0.02678 -0.00631
9.98478 2.69071 2.63482 2.78941 -0.04323 -0.00614 -0.00539
10.20184 2.65814 2.63135 2.76054 -0.03375 0.00907 -0.00727
10.41890 2.62370 2.59851 2.68421 -0.02243 -0.00498 -0.00069
10.63597 2.57664 2.53456 2.58687 -0.00158 -0.00762 0.00037
10.85303 2.52466 2.47655 2.52024 0.02142 -0.00902 0.00708
11.07009 2.44462 2.38181 2.41193 0.01245 -0.02261 0.02495
11.28715 2.36623 2.29891 2.31341 -0.00850 -0.01200 0.02774
11.50421 2.26571 2.24139 2.24708 -0.01240 -0.01950 0.03978
11.72127 2.17788 2.15598 2.16167 0.00437 -0.02589 0.03839
11.93833 2.06648 2.06826 2.03459 0.02865 -0.01363 0.03277
12.15539 1.92449 1.98721 1.91394 0.04315 -0.01197 0.05141
12.37245 1.74294 1.88454 1.79665 0.08516 -0.03102 0.06063
12.58951 1.58649 1.74761 1.69176 0.13198 -0.04088 0.05968
12.80657 1.47564 1.64115 1.58907 0.15012 -0.04137 0.06451
13.02363 1.34999 1.54660 1.51543 0.14352 -0.04534 0.05275
13.24069 1.22387 1.40194 1.42692 0.12383 -0.02029 0.06455
13.45775 1.07326 1.18414 1.23970 0.11900 0.00020 0.04075
13.67481 0.87739 0.98788 0.97826 0.16266 0.00061 0.04208
13.89187 0.75672 0.78143 0.86908 0.11648 0.00970 0.00788
14.10893 0.67023 0.63372 0.72076 0.05577 0.03601 -0.00527
14.32599 0.57829 0.54171 0.57865 0.01608 0.02022 -0.00446
14.54305 0.49423 0.44378 0.49754 -0.01179 0.03788 -0.01661
14.76012 0.43119 0.33508 0.36984 -0.01696 0.05006 -0.00697
14.97718 0.37215 0.28051 0.30456 -0.03858 0.03883 -0.02477
15.19424 0.31129 0.22970 0.25688 -0.06075 0.02817 -0.03184
15.41130 0.25501 0.19583 0.20560 -0.07313 0.02392 -0.03521
15.62836 0.20823 0.16441 0.18408 -0.06180 0.02929 -0.02862
15.84542 0.15733 0.14596 0.16506 -0.05375 0.02963 -0.03313
16.06248 0.11296 0.12028 0.13359 -0.03150 0.03960 -0.02418
16.27954 0.07470 0.08535 0.11912 -0.02164 0.04463 -0.01217
16.49660 0.05359 0.05674 0.11832 -0.01885 0.03908 -0.00651
16.71366 0.04313 0.06258 0.10002 -0.00763 0.02927 0.00248
16.93072 0.02331 0.06334 0.09959 -0.00143 0.01900 0.00714
17.14778 0.01248 0.05093 0.09766 -0.00044 0.01710 0.00265
17.36484 0.00574 0.05068 0.09056 -0.00098 0.01825 -0.00572
17.58190 -0.00893 0.04501 0.08412 -0.00448 0.01801 -0.00914
17.79896 -0.01847 0.04498 0.08263 -0.00588 0.01704 -0.01881
18.01602 -0.01119 0.05977 0.08271 -0.01300 0.01243 -0.02112
18.23308 -0.00222 0.05820 0.08529 -0.02149 0.01321 -0.02186
18.45014 0.00689 0.06217 0.10536 -0.03020 0.01383 -0.02846
18.66720 0.02063 0.06857 0.11646 -0.03260 0.00848 -0.02692
18.88426 0.03455 0.07965 0.12791 -0.03132 0.00159 -0.03084
19.10133 0.05021 0.09229 0.13509 -0.03727 -0.00524 -0.03069
19.31839 0.06332 0.10027 0.14457 -0.03682 -0.00421 -0.03245
19.53545 0.07649 0.11381 0.15805 -0.03893 -0.00593 -0.03376
19.75251 0.09380 0.12751 0.17859 -0.03562 -0.00941 -0.03593
19.96957 0.11455 0.14445 0.19227 -0.02803 -0.01296 -0.03582
20.18663 0.13519 0.15639 0.20458 -0.02889 -0.01228 -0.03490
20.40369 0.14817 0.16908 0.21909 -0.02907 -0.01328 -0.03354
20.62075 0.15877 0.18495 0.23951 -0.02686 -0.01436 -0.03413
20.83781 0.17537 0.19847 0.25566 -0.02861 -0.01453 -0.03143
21.05487 0.19152 0.21537 0.26576 -0.02666 -0.01466 -0.02972
21.27193 0.20618 0.22893 0.27890 -0.02472 -0.01524 -0.03314
21.48899 0.21815 0.23563 0.29525 -0.02571 -0.01526 -0.03242
21.70605 0.23034 0.24340 0.30548 -0.02423 -0.01226 -0.02982
21.92311 0.24132 0.25494 0.31767 -0.02093 -0.01320 -0.02905
22.14017 0.25024 0.26559 0.32351 -0.01645 -0.01131 -0.02730
22.35723 0.26073 0.27324 0.33318 -0.01495 -0.01135 -0.02663
22.57429 0.26631 0.28071 0.34117 -0.01065 -0.01205 -0.02578
22.79135 0.27242 0.28949 0.34751 -0.00690 -0.01184 -0.02003
23.00841 0.28121 0.30009 0.35441 -0.00198 -0.01228 -0.01708
23.22548 0.28637 0.31254 0.36398 0.00139 -0.01531 -0.01603
23.44254 0.29601 0.32369 0.37085 0.00155 -0.01359 -0.01387
23.65960 0.30532 0.33404 0.37714 0.00182 -0.01247 -0.01214
23.87666 0.31776 0.34497 0.38679 0.00207 -0.01378 -0.01174
24.09372 0.32676 0.35135 0.39530 0.00144 -0.01273 -0.01114
24.31078 0.33273 0.35874 0.40113 0.00053 -0.01151 -0.00881
24.52784 0.34461 0.36753 0.40660 -0.00131 -0.00892 -0.00909
24.74490 0.34993 0.37519 0.41301 -0.00122 -0.01011 -0.00947
24.96196 0.35915 0.38270 0.41698 -0.00020 -0.01128 -0.01061
25.17902 0.36730 0.38676 0.42120 -0.00068 -0.00862 -0.01157
25.39608 0.37452 0.39562 0.42474 -0.00168 -0.00758 -0.01280
25.61314 0.38079 0.40345 0.43177 -0.00368 -0.00764 -0.01375
25.83020 0.38815 0.40960 0.43884 -0.00370 -0.00641 -0.01404
26.04726 0.39263 0.41615 0.44360 -0.00460 -0.00610 -0.01272
26.26432 0.39894 0.42413 0.45097 -0.00502 -0.00656 -0.01203
26.48138 0.40535 0.42935 0.45858 -0.00370 -0.00644 -0.01168
26.69844 0.41089 0.43690 0.46336 -0.00339 -0.00643 -0.01223
26.91550 0.41929 0.44206 0.46911 -0.00340 -0.00594 -0.01151
27.13256 0.42834 0.44900 0.47445 -0.00290 -0.00515 -0.00970
27.34963 0.43732 0.45747 0.48041 -0.00447 -0.00616 -0.00924
27.56669 0.44565 0.46581 0.48707 -0.00407 -0.00611 -0.00805
27.78375 0.45289 0.47328 0.49395 -0.00507 -0.00587 -0.00748
28.00081 0.46011 0.47883 0.49955 -0.00424 -0.00552 -0.00676
28.21787 0.46959 0.48570 0.50466 -0.00400 -0.00588 -0.00721
28.43493 0.47776 0.49020 0.51049 -0.00399 -0.00637 -0.00628
28.65199 0.48454 0.49530 0.51435 -0.00392 -0.00649 -0.00543
28.86905 0.49033 0.49968 0.51769 -0.00358 -0.00548 -0.00453
29.08611 0.49667 0.50510 0.52114 -0.00327 -0.00500 -0.00482
29.30317 0.50317 0.51108 0.52403 -0.00347 -0.00391 -0.00419
29.52023 0.50947 0.51636 0.52775 -0.00244 -0.00300 -0.00414
29.73729 0.51294 0.52283 0.53107 -0.00327 -0.00373 -0.00397
29.95435 0.51742 0.52737 0.53440 -0.00331 -0.00344 -0.00414
30.17141 0.52218 0.53130 0.53928 -0.00288 -0.00181 -0.00431
30.38847 0.52774 0.53460 0.54098 -0.00295 -0.00154 -0.00386
30.60553 0.53191 0.53786 0.54396 -0.00261 -0.00155 -0.00336
30.82259 0.53536 0.54036 0.54605 -0.00157 -0.00238 -0.00298
31.03965 0.53774 0.54288 0.54752 -0.00068 -0.00193 -0.00279
31.25671 0.54125 0.54513 0.54908 -0.00040 -0.00223 -0.00269
31.47377 0.54399 0.54666 0.55163 0.00074 -0.00160 -0.00237
31.69084 0.54859 0.54885 0.55330 0.00180 -0.00126 -0.00179
31.90790 0.55219 0.55139 0.55485 0.00122 -0.00090 -0.00095
32.12496 0.55572 0.55413 0.55767 0.00132 0.00014 -0.00056
32.34202 0.56011 0.55829 0.56027 0.00208 0.00015 -0.00080
32.55908 0.56287 0.56229 0.56264 0.00208 0.00013 -0.00075
32.77614 0.56667 0.56647 0.56624 0.00241 0.00059 0.00039
32.99320 0.57081 0.57153 0.57022 0.00227 0.00040 0.00026
33.21026 0.57610 0.57568 0.57363 0.00240 0.00008 0.00034
33.42732 0.58112 0.57885 0.57706 0.00267 0.00013 -0.00003
33.64438 0.58588 0.58365 0.58100 0.00271 0.00003 0.00022
33.86144 0.59014 0.58821 0.58457 0.00248 0.00069 0.00063
34.07850 0.59411 0.59218 0.58777 0.00212 0.00086 0.00118
34.29556 0.59857 0.59688 0.59088 0.00200 0.00067 0.00147
34.51262 0.60336 0.60126 0.59463 0.00213 0.00069 0.00151
34.72968 0.60719 0.60513 0.59864 0.00222 0.00073 0.00188
34.94674 0.61063 0.60844 0.60293 0.00201 0.00083 0.00221
35.16380 0.61507 0.61295 0.60731 0.00196 0.00115 0.00226
35.38086 0.61983 0.61726 0.61133 0.00143 0.00068 0.00256
35.59792 0.62419 0.62141 0.61533 0.00124 0.00070 0.00251
35.81499 0.62868 0.62549 0.62000 0.00160 0.00067 0.00245
36.03205 0.63422 0.63115 0.62549 0.00139 0.00087 0.00256
36.24911 0.63943 0.63648 0.63057 0.00123 0.00076 0.00239
36.46617 0.64410 0.64201 0.63631 0.00134 0.00023 0.00236
36.68323 0.64949 0.64755 0.64268 0.00149 0.00059 0.00186
36.90029 0.65459 0.65306 0.64839 0.00144 0.00048 0.00163
37.11735 0.66003 0.65924 0.65467 0.00121 0.00045 0.00179
37.33441 0.66583 0.66431 0.66065 0.00083 0.00060 0.00137
37.55147 0.67153 0.66984 0.66688 0.00051 0.00034 0.00121
37.76853 0.67716 0.67528 0.67276 0.00030 0.00003 0.00094
37.98559 0.68196 0.68034 0.67798 0.00031 -0.00011 0.00114
38.20265 0.68694 0.68552 0.68329 0.00014 -0.00022 0.00086
38.41971 0.69207 0.69028 0.68864 -0.00033 -0.00015 0.00061
38.63677 0.69638 0.69511 0.69352 -0.00061 -0.00017 0.00072
38.85383 0.70044 0.69935 0.69792 -0.00076 -0.00030 0.00079
39.07089 0.70437 0.70344 0.70205 -0.00056 -0.00011 0.00056
39.28795 0.70777 0.70740 0.70608 -0.00061 -0.00023 0.00033
39.50501 0.71126 0.71111 0.71013 -0.00057 -0.00025 0.00027
39.72207 0.71469 0.71496 0.71390 -0.00073 -0.00025 0.00034
39.93913 0.71839 0.71876 0.71761 -0.00072 -0.00048 0.00042
40.15620 0.72211 0.72241 0.72139 -0.00040 -0.00035 0.00036
40.37326 0.72550 0.72600 0.72531 -0.00045 -0.00033 0.00041
40.59032 0.72883 0.72953 0.72903 -0.00033 -0.00027 0.00033
40.80738 0.73231 0.73320 0.73263 -0.00003 -0.00041 0.00026
41.02444 0.73599 0.73669 0.73639 0.00004 -0.00053 0.00004
41.24150 0.73939 0.74015 0.74009 -0.00000 -0.00041 -0.00003
41.45856 0.74278 0.74347 0.74377 -0.00003 -0.00014 -0.00011
41.67562 0.74629 0.74673 0.74726 0.00013 -0.00017 -0.00014
41.89268 0.74927 0.74989 0.75064 0.00016 -0.00020 -0.00014
42.10974 0.75228 0.75314 0.75401 0.00018 -0.00017 -0.00013
42.32680 0.75572 0.75640 0.75730 0.00029 -0.00024 -0.00027
42.54386 0.75870 0.75975 0.76042 0.00022 -0.00036 -0.00037
42.76092 0.76173 0.76293 0.76372 0.00030 -0.00037 -0.00046
42.97798 0.76488 0.76597 0.76663 0.00041 -0.00050 -0.00038
43.19504 0.76804 0.76891 0.76985 0.00046 -0.00060 -0.00027
43.41210 0.77098 0.77177 0.77284 0.00039 -0.00052 -0.00030
43.62916 0.77368 0.77473 0.77581 0.00036 -0.00047 -0.00033
43.84622 0.77644 0.77749 0.77847 0.00044 -0.00050 -0.00028
44.06328 0.77923 0.78031 0.78146 0.00042 -0.00052 -0.00040
44.28035 0.78206 0.78316 0.78437 0.00038 -0.00046 -0.00042
44.49741 0.78476 0.78608 0.78731 0.00041 -0.00051 -0.00028
44.71447 0.78754 0.78909 0.79041 0.00039 -0.00065 -0.00023
44.93153 0.79041 0.79207 0.79332 0.00037 -0.00052 -0.00027
45.14859 0.79331 0.79493 0.79609 0.00037 -0.00045 -0.00025
45.36565 0.79593 0.79765 0.79893 0.00036 -0.00047 -0.00025
45.58271 0.79868 0.80035 0.80158 0.00032 -0.00046 -0.00028
45.79977 0.80138 0.80291 0.80428 0.00036 -0.00047 -0.00035
46.01683 0.80384 0.80542 0.80676 0.00036 -0.00047 -0.00027
46.23389 0.80643 0.80807 0.80930 0.00028 -0.00049 -0.00028
46.45095 0.80895 0.81054 0.81174 0.00030 -0.00042 -0.00028
46.66801 0.81140 0.81292 0.81418 0.00026 -0.00047 -0.00023
46.88507 0.81371 0.81530 0.81651 0.00026 -0.00050 -0.00025
47.10213 0.81600 0.81753 0.81866 0.00022 -0.00046 -0.00024
47.31919 0.81835 0.81980 0.82084 0.00025 -0.00050 -0.00028
47.53625 0.82053 0.82195 0.82311 0.00028 -0.00052 -0.00027
47.75331 0.82276 0.82410 0.82527 0.00031 -0.00053 -0.00028
47.97037 0.82490 0.82623 0.82738 0.00029 -0.00050 -0.00024
48.18743 0.82695 0.82832 0.82947 0.00027 -0.00041 -0.00026
48.40450 0.82901 0.83045 0.83150 0.00029 -0.00041 -0.00029
48.62156 0.83101 0.83240 0.83345 0.00031 -0.00041 -0.00031
48.83862 0.83298 0.83430 0.83533 0.00026 -0.00041 -0.00030
49.05568 0.83488 0.83625 0.83716 0.00022 -0.00042 -0.00026
49.27274 0.83668 0.83803 0.83892 0.00018 -0.00038 -0.00030
49.48980 0.83838 0.83972 0.84061 0.00020 -0.00038 -0.00028
49.70686 0.84013 0.84146 0.84231 0.00026 -0.00038 -0.00025
49.92392 0.84188 0.84310 0.84397 0.00027 -0.00035 -0.00028
50.14098 0.84352 0.84471 0.84568 0.00027 -0.00034 -0.00032
50.35804 0.84525 0.84642 0.84741 0.00030 -0.00037 -0.00029
50.57510 0.84688 0.84805 0.84907 0.00027 -0.00036 -0.00029
50.79216 0.84843 0.84960 0.85060 0.00024 -0.00036 -0.00024
51.00922 0.84991 0.85105 0.85210 0.00024 -0.00036 -0.00030
51.22628 0.85133 0.85244 0.85353 0.00023 -0.00039 -0.00031
51.44334 0.85270 0.85384 0.85491 0.00023 -0.00036 -0.00030
51.66040 0.85404 0.85522 0.85623 0.00027 -0.00036 -0.00028
51.87746 0.85536 0.85659 0.85763 0.00027 -0.00037 -0.00027
52.09452 0.85676 0.85795 0.85900 0.00027 -0.00039 -0.00024
52.31158 0.85828 0.85942 0.86049 0.00025 -0.00040 -0.00024
52.52864 0.85985 0.86096 0.86206 0.00022 -0.00041 -0.00024
52.74571 0.86141 0.86254 0.86361 0.00021 -0.00040 -0.00027
52.96277 0.86295 0.86409 0.86517 0.00021 -0.00038 -0.00028
53.17983 0.86448 0.86560 0.86671 0.00020 -0.00036 -0.00028
53.39689 0.86597 0.86709 0.86820 0.00019 -0.00035 -0.00029
53.61395 0.86740 0.86852 0.86963 0.00018 -0.00034 -0.00029
53.83101 0.86879 0.86991 0.87102 0.00016 -0.00034 -0.00029
54.04807 0.87016 0.87127 0.87237 0.00015 -0.00034 -0.00030
54.26513 0.87149 0.87259 0.87369 0.00014 -0.00034 -0.00030
54.48219 0.87280 0.87389 0.87499 0.00013 -0.00034 -0.00031
54.69925 0.87407 0.87515 0.87625 0.00012 -0.00034 -0.00031
54.91631 0.87531 0.87639 0.87749 0.00012 -0.00033 -0.00032
55.13337 0.87653 0.87760 0.87870 0.00011 -0.00033 -0.00032
55.35043 0.87772 0.87879 0.87988 0.00010 -0.00033 -0.00032
55.56749 0.87890 0.87995 0.88104 0.00010 -0.00033 -0.00032
55.78455 0.88005 0.88110 0.88219 0.00009 -0.00032 -0.00032
56.00161 0.88118 0.88222 0.88331 0.00009 -0.00032 -0.00032
56.21867 0.88229 0.88333 0.88441 0.00008 -0.00032 -0.00033
56.43573 0.88338 0.88441 0.88549 0.00008 -0.00032 -0.00033
56.65279 0.88445 0.88548 0.88655 0.00007 -0.00031 -0.00033
56.86986 0.88551 0.88653 0.88760 0.00007 -0.00031 -0.00033
57.08692 0.88655 0.88756 0.88863 0.00007 -0.00031 -0.00033
57.30398 0.88757 0.88858 0.88964 0.00006 -0.00031 -0.00033
57.52104 0.88858 0.88958 0.89064 0.00006 -0.00031 -0.00033
57.73810 0.88957 0.89056 0.89162 0.00006 -0.00030 -0.00033
57.95516 0.89054 0.89153 0.89259 0.00005 -0.00030 -0.00033
58.17222 0.89150 0.89249 0.89354 0.00005 -0.00030 -0.00033
58.38928 0.89245 0.89343 0.89448 0.00005 -0.00030 -0.00033
58.60634 0.89338 0.89436 0.89540 0.00005 -0.00030 -0.00033
58.82340 0.89430 0.89527 0.89631 0.00004 -0.00029 -0.00033
59.04046 0.89521 0.89617 0.89721 0.00004 -0.00029 -0.00033
59.25752 0.89610 0.89706 0.89809 0.00004 -0.00029 -0.00033
59.47458 0.89699 0.89793 0.89897 0.00004 -0.00029 -0.00033
59.69164 0.89785 0.89880 0.89982 0.00003 -0.00029 -0.00033
59.90870 0.89871 0.89965 0.90067 0.00003 -0.00028 -0.00033
60.12576 0.89955 0.90049 0.90151 0.00003 -0.00028 -0.00032
60.34282 0.90039 0.90131 0.90233 0.00003 -0.00028 -0.00032
60.55988 0.90121 0.90213 0.90314 0.00003 -0.00028 -0.00032
60.77694 0.90202 0.90294 0.90394 0.00002 -0.00028 -0.00032
60.99401 0.90282 0.90373 0.90473 0.00002 -0.00027 -0.00032
61.21107 0.90361 0.90451 0.90551 0.00002 -0.00027 -0.00032
61.42813 0.90439 0.90529 0.90628 0.00002 -0.00027 -0.00032
61.64519 0.90516 0.90605 0.90704 0.00002 -0.00027 -0.00032
61.86225 0.90591 0.90680 0.90779 0.00002 -0.00027 -0.00032
62.07931 0.90666 0.90755 0.90853 0.00001 -0.00027 -0.00032
62.29637 0.90740 0.90828 0.90926 0.00001 -0.00026 -0.00032
62.51343 0.90813 0.90901 0.90998 0.00001 -0.00026 -0.00032
62.73049 0.90885 0.90972 0.91069 0.00001 -0.00026 -0.00032
62.94755 0.90956 0.91043 0.91139 0.00001 -0.00026 -0.00031
63.16461 0.91027 0.91113 0.91209 0.00001 -0.00026 -0.00031
63.38167 0.91096 0.91181 0.91277 0.00001 -0.00026 -0.00031
63.59873 0.91165 0.91249 0.91345 0.00001 -0.00025 -0.00031
63.81579 0.91232 0.91317 0.91412 0.00000 -0.00025 -0.00031
64.03285 0.91299 0.91383 0.91477 0.00000 -0.00025 -0.00031
64.24991 0.91365 0.91449 0.91543 0.00000 -0.00025 -0.00031
64.46697 0.91430 0.91513 0.91607 0.00000 -0.00025 -0.00031
64.68403 0.91495 0.91577 0.91670 0.00000 -0.00025 -0.00031
64.90109 0.91559 0.91640 0.91733 -0.00000 -0.00024 -0.00031
The outermost node in the dielectric function lies at epsilon= 17.7
--------------------------------------------------------------------------------------------------------
volume of typ 1: 9.8 %
volume of typ 2: 0.5 %
volume of typ 3: 0.5 %
volume of typ 4: 1.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.704 1.517 0.039 2.260
2 0.702 1.519 0.039 2.260
3 0.698 1.499 0.034 2.231
4 0.698 1.501 0.034 2.233
5 0.701 1.522 0.039 2.262
6 0.699 1.498 0.037 2.234
7 0.700 1.461 0.094 2.254
8 0.697 1.445 0.091 2.234
9 0.696 1.435 0.090 2.221
10 0.699 1.458 0.092 2.248
11 0.685 1.498 0.048 2.231
12 0.695 1.502 0.033 2.231
13 0.695 1.518 0.033 2.245
14 0.699 1.515 0.034 2.249
15 0.703 1.535 0.034 2.273
16 0.692 1.468 0.058 2.218
17 0.692 1.477 0.058 2.227
18 0.697 1.505 0.033 2.234
19 0.695 1.490 0.033 2.217
20 0.700 1.512 0.033 2.246
21 0.699 1.497 0.033 2.229
22 0.692 1.473 0.036 2.201
23 0.659 1.469 0.039 2.167
24 0.696 1.486 0.038 2.220
25 0.700 1.510 0.034 2.245
26 0.698 1.520 0.034 2.251
27 0.699 1.495 0.033 2.227
28 0.699 1.518 0.033 2.250
29 0.693 1.471 0.056 2.221
30 0.695 1.448 0.058 2.202
31 0.699 1.527 0.034 2.260
32 0.710 1.496 0.035 2.242
33 0.700 1.522 0.033 2.256
34 0.706 1.473 0.033 2.212
35 0.674 1.528 0.038 2.241
36 0.685 1.517 0.028 2.231
37 0.676 1.502 0.025 2.203
38 0.704 1.531 0.039 2.275
39 0.697 1.504 0.037 2.239
40 0.692 1.487 0.032 2.212
41 0.707 1.516 0.035 2.259
42 0.703 1.525 0.039 2.267
43 0.699 1.509 0.038 2.246
44 0.698 1.460 0.093 2.251
45 0.697 1.448 0.091 2.236
46 0.695 1.442 0.088 2.225
47 0.701 1.454 0.093 2.248
48 0.683 1.494 0.048 2.225
49 0.698 1.502 0.033 2.233
50 0.696 1.514 0.033 2.244
51 0.696 1.499 0.033 2.228
52 0.695 1.508 0.032 2.235
53 0.689 1.468 0.058 2.214
54 0.689 1.467 0.057 2.213
55 0.694 1.510 0.033 2.236
56 0.695 1.497 0.033 2.225
57 0.700 1.521 0.033 2.254
58 0.697 1.506 0.034 2.237
59 0.695 1.484 0.038 2.217
60 0.658 1.458 0.037 2.153
61 0.691 1.466 0.038 2.195
62 0.693 1.494 0.030 2.217
63 0.674 1.529 0.039 2.243
64 0.695 1.507 0.032 2.234
65 0.695 1.521 0.035 2.251
66 0.693 1.487 0.060 2.240
67 0.665 1.362 0.065 2.092
68 0.681 1.487 0.034 2.203
69 0.697 1.479 0.032 2.208
70 0.695 1.477 0.029 2.201
71 0.699 1.483 0.033 2.214
72 0.694 1.479 0.036 2.210
73 0.677 1.493 0.026 2.196
74 0.693 1.524 0.030 2.246
75 0.706 1.531 0.040 2.277
76 0.698 1.508 0.037 2.244
77 0.695 1.493 0.033 2.221
78 0.705 1.518 0.035 2.258
79 0.708 1.536 0.041 2.285
80 0.697 1.501 0.037 2.235
81 0.701 1.465 0.094 2.260
82 0.696 1.442 0.090 2.229
83 0.694 1.431 0.089 2.214
84 0.705 1.477 0.096 2.279
85 0.685 1.500 0.048 2.233
86 0.697 1.511 0.034 2.242
87 0.699 1.536 0.034 2.268
88 0.699 1.498 0.033 2.229
89 0.694 1.505 0.032 2.231
90 0.688 1.464 0.057 2.209
91 0.685 1.451 0.054 2.190
92 0.694 1.511 0.033 2.238
93 0.699 1.496 0.034 2.229
94 0.697 1.512 0.033 2.242
95 0.701 1.505 0.034 2.240
96 0.692 1.480 0.037 2.209
97 0.659 1.466 0.039 2.164
98 0.695 1.502 0.038 2.235
99 0.703 1.517 0.036 2.255
100 0.700 1.525 0.033 2.258
101 0.696 1.498 0.033 2.227
102 0.696 1.509 0.033 2.238
103 0.690 1.455 0.055 2.200
104 0.690 1.460 0.055 2.205
105 0.701 1.512 0.033 2.246
106 0.698 1.493 0.034 2.225
107 0.697 1.511 0.033 2.241
108 0.702 1.511 0.035 2.247
109 0.695 1.503 0.033 2.232
110 0.677 1.512 0.026 2.215
111 0.682 1.507 0.027 2.215
112 0.696 1.500 0.036 2.232
113 0.697 1.497 0.036 2.230
114 0.693 1.468 0.031 2.192
115 0.697 1.481 0.032 2.210
116 0.694 1.462 0.034 2.190
117 0.692 1.459 0.033 2.185
118 0.696 1.437 0.091 2.224
119 0.696 1.439 0.091 2.226
120 0.700 1.404 0.075 2.178
121 0.691 1.426 0.089 2.206
122 0.693 1.438 0.052 2.183
123 0.667 1.475 0.043 2.184
124 0.706 1.466 0.031 2.203
125 0.691 1.488 0.031 2.210
126 0.705 1.443 0.031 2.179
127 0.678 1.411 0.049 2.139
128 0.676 1.391 0.046 2.112
129 0.695 1.488 0.032 2.215
130 0.698 1.490 0.034 2.223
131 0.702 1.514 0.033 2.249
132 0.698 1.492 0.033 2.223
133 0.689 1.470 0.036 2.195
134 0.660 1.459 0.039 2.159
135 0.710 1.432 0.038 2.181
136 0.675 1.505 0.036 2.216
137 0.709 1.468 0.033 2.210
138 0.701 1.527 0.035 2.263
139 0.708 1.492 0.033 2.234
140 0.693 1.486 0.060 2.239
141 0.692 1.469 0.056 2.217
142 0.703 1.522 0.035 2.260
143 0.702 1.513 0.034 2.248
144 0.696 1.508 0.033 2.237
145 0.696 1.504 0.033 2.233
146 0.687 1.499 0.048 2.235
147 0.684 1.517 0.027 2.228
148 0.681 1.525 0.027 2.232
149 0.700 1.495 0.038 2.233
150 0.692 1.501 0.037 2.230
151 0.704 1.503 0.036 2.243
152 0.690 1.485 0.032 2.208
153 0.696 1.504 0.037 2.237
154 0.703 1.530 0.040 2.272
155 0.669 1.389 0.058 2.116
156 0.693 1.435 0.089 2.217
157 0.698 1.451 0.092 2.241
158 0.692 1.439 0.089 2.220
159 0.676 1.487 0.045 2.207
160 0.697 1.490 0.033 2.220
161 0.698 1.497 0.031 2.227
162 0.694 1.486 0.033 2.213
163 0.694 1.489 0.030 2.213
164 0.691 1.449 0.069 2.209
165 0.691 1.462 0.038 2.192
166 0.697 1.486 0.033 2.215
167 0.695 1.492 0.032 2.220
168 0.710 1.539 0.037 2.286
169 0.708 1.538 0.037 2.283
170 0.700 1.502 0.040 2.242
171 0.661 1.463 0.039 2.163
172 0.695 1.477 0.037 2.209
173 0.703 1.517 0.035 2.255
174 0.702 1.528 0.034 2.264
175 0.695 1.487 0.032 2.215
176 0.696 1.507 0.032 2.235
177 0.690 1.462 0.056 2.209
178 0.688 1.452 0.054 2.195
179 0.696 1.499 0.032 2.226
180 0.695 1.483 0.033 2.211
181 0.699 1.509 0.033 2.241
182 0.698 1.492 0.033 2.223
183 0.694 1.491 0.033 2.218
184 0.679 1.512 0.027 2.217
185 0.680 1.515 0.026 2.221
186 0.700 1.512 0.037 2.249
187 0.701 1.515 0.038 2.254
188 0.704 1.510 0.034 2.248
189 0.700 1.492 0.033 2.225
190 0.693 1.493 0.036 2.222
191 0.704 1.527 0.040 2.271
192 0.700 1.458 0.096 2.254
193 0.698 1.461 0.095 2.253
194 0.701 1.458 0.092 2.251
195 0.692 1.421 0.088 2.201
196 0.679 1.473 0.045 2.196
197 0.699 1.504 0.033 2.235
198 0.699 1.514 0.033 2.246
199 0.695 1.496 0.032 2.223
200 0.692 1.495 0.031 2.218
201 0.685 1.450 0.054 2.189
202 0.684 1.448 0.054 2.186
203 0.694 1.499 0.032 2.225
204 0.695 1.489 0.033 2.217
205 0.695 1.500 0.032 2.226
206 0.696 1.488 0.033 2.217
207 0.692 1.471 0.036 2.200
208 0.656 1.442 0.037 2.135
209 0.690 1.469 0.036 2.195
210 0.693 1.478 0.032 2.203
211 0.695 1.488 0.031 2.214
212 0.697 1.491 0.033 2.221
213 0.698 1.500 0.032 2.230
214 0.681 1.431 0.052 2.165
215 0.681 1.436 0.054 2.171
216 0.695 1.511 0.033 2.239
217 0.699 1.509 0.033 2.240
218 0.690 1.490 0.031 2.211
219 0.692 1.479 0.031 2.201
220 0.674 1.447 0.042 2.163
221 0.680 1.510 0.026 2.217
222 0.678 1.515 0.026 2.219
223 0.163 0.002 0.000 0.166
224 0.162 0.002 0.000 0.165
225 0.167 0.003 0.000 0.170
226 0.164 0.002 0.000 0.166
227 0.166 0.002 0.000 0.168
228 0.165 0.003 0.000 0.168
229 0.165 0.002 0.000 0.168
230 0.163 0.002 0.000 0.166
231 0.162 0.002 0.000 0.165
232 0.165 0.002 0.000 0.168
233 0.165 0.002 0.000 0.167
234 0.167 0.002 0.000 0.169
235 0.165 0.002 0.000 0.168
236 0.163 0.002 0.000 0.166
237 0.170 0.003 0.000 0.172
238 0.163 0.002 0.000 0.165
239 0.160 0.002 0.000 0.163
240 0.167 0.002 0.000 0.169
241 0.166 0.002 0.000 0.169
242 0.169 0.002 0.000 0.171
243 0.168 0.002 0.000 0.170
244 0.165 0.002 0.000 0.168
245 0.166 0.002 0.000 0.168
246 0.165 0.002 0.000 0.167
247 0.164 0.002 0.000 0.166
248 0.165 0.003 0.000 0.168
249 0.163 0.002 0.000 0.166
250 0.164 0.002 0.000 0.166
251 0.165 0.002 0.000 0.167
252 0.163 0.002 0.000 0.166
253 0.165 0.002 0.000 0.167
254 0.164 0.002 0.000 0.166
255 0.165 0.002 0.000 0.167
256 0.163 0.002 0.000 0.166
257 0.164 0.002 0.000 0.166
258 0.164 0.002 0.000 0.166
259 0.168 0.003 0.000 0.171
260 0.164 0.002 0.000 0.166
261 0.164 0.002 0.000 0.166
262 0.168 0.003 0.000 0.171
263 0.163 0.002 0.000 0.166
264 0.166 0.002 0.000 0.169
265 0.165 0.002 0.000 0.167
266 0.165 0.002 0.000 0.167
267 0.165 0.002 0.000 0.168
268 0.168 0.002 0.000 0.171
269 0.171 0.002 0.000 0.174
270 0.168 0.002 0.000 0.170
271 0.164 0.003 0.000 0.166
272 0.150 0.004 0.000 0.154
273 0.164 0.002 0.000 0.166
274 0.160 0.002 0.000 0.162
275 0.169 0.003 0.000 0.172
276 0.165 0.002 0.000 0.167
277 0.164 0.002 0.000 0.167
278 0.163 0.002 0.000 0.166
279 0.166 0.002 0.000 0.169
280 0.168 0.002 0.000 0.170
281 0.163 0.002 0.000 0.166
282 0.166 0.002 0.000 0.169
283 0.166 0.003 0.000 0.169
284 0.167 0.002 0.000 0.170
285 0.166 0.002 0.000 0.168
286 0.165 0.002 0.000 0.168
287 0.165 0.002 0.000 0.168
288 0.166 0.002 0.000 0.168
289 0.165 0.002 0.000 0.168
290 0.170 0.003 0.000 0.173
291 0.165 0.002 0.000 0.167
292 0.165 0.002 0.000 0.167
293 0.167 0.002 0.000 0.170
294 0.167 0.002 0.000 0.169
295 0.169 0.002 0.000 0.171
296 0.165 0.002 0.000 0.168
297 0.160 0.002 0.000 0.163
298 0.161 0.002 0.000 0.163
299 0.162 0.002 0.000 0.164
300 0.159 0.002 0.000 0.161
301 0.162 0.002 0.000 0.164
302 0.164 0.003 0.000 0.167
303 0.166 0.002 0.000 0.168
304 0.169 0.003 0.000 0.171
305 0.167 0.003 0.000 0.170
306 0.168 0.002 0.000 0.170
307 0.164 0.002 0.000 0.167
308 0.151 0.003 0.000 0.153
309 0.166 0.002 0.000 0.169
310 0.164 0.003 0.000 0.167
311 0.166 0.002 0.000 0.168
312 0.165 0.002 0.000 0.167
313 0.164 0.002 0.000 0.167
314 0.164 0.002 0.000 0.167
315 0.160 0.002 0.000 0.162
316 0.169 0.003 0.000 0.172
317 0.166 0.002 0.000 0.168
318 0.164 0.002 0.000 0.167
319 0.168 0.002 0.000 0.170
320 0.169 0.002 0.000 0.171
321 0.165 0.002 0.000 0.168
322 0.155 0.004 0.000 0.159
323 0.169 0.003 0.000 0.172
324 0.163 0.002 0.000 0.166
325 0.166 0.002 0.000 0.169
326 0.165 0.002 0.000 0.167
327 0.165 0.002 0.000 0.168
328 0.165 0.002 0.000 0.167
329 0.165 0.002 0.000 0.168
330 0.166 0.002 0.000 0.169
331 0.172 0.003 0.000 0.175
332 0.169 0.002 0.000 0.171
333 0.168 0.003 0.000 0.171
334 0.167 0.003 0.000 0.170
335 0.166 0.002 0.000 0.168
336 0.164 0.002 0.000 0.167
337 0.165 0.002 0.000 0.168
338 0.164 0.002 0.000 0.166
339 0.166 0.002 0.000 0.168
340 0.164 0.002 0.000 0.167
341 0.169 0.002 0.000 0.171
342 0.164 0.002 0.000 0.166
343 0.168 0.002 0.000 0.171
344 0.169 0.002 0.000 0.171
345 0.167 0.002 0.000 0.169
346 0.164 0.002 0.000 0.167
347 0.162 0.003 0.000 0.165
348 0.167 0.003 0.000 0.170
349 0.165 0.002 0.000 0.167
350 0.165 0.003 0.000 0.168
351 0.165 0.002 0.000 0.168
352 0.165 0.002 0.000 0.167
353 0.166 0.002 0.000 0.169
354 0.165 0.002 0.000 0.167
355 0.164 0.002 0.000 0.166
356 0.165 0.002 0.000 0.167
357 0.164 0.002 0.000 0.166
358 0.166 0.002 0.000 0.168
359 0.166 0.002 0.000 0.168
360 0.165 0.003 0.000 0.167
361 0.169 0.003 0.000 0.172
362 0.166 0.002 0.000 0.169
363 0.166 0.002 0.000 0.168
364 0.166 0.002 0.000 0.168
365 0.169 0.002 0.000 0.171
366 0.166 0.002 0.000 0.168
367 0.167 0.002 0.000 0.169
368 0.165 0.002 0.000 0.168
369 0.169 0.002 0.000 0.171
370 0.166 0.002 0.000 0.169
371 0.165 0.002 0.000 0.167
372 0.155 0.004 0.000 0.159
373 0.970 2.244 0.032 3.246
374 0.966 2.234 0.032 3.231
375 0.972 2.260 0.027 3.259
376 0.967 2.240 0.033 3.240
377 0.967 2.246 0.033 3.245
378 0.965 2.251 0.033 3.249
379 0.970 2.252 0.026 3.249
380 0.998 2.175 0.028 3.201
381 0.962 2.201 0.030 3.193
382 0.967 2.235 0.033 3.235
383 0.972 2.257 0.027 3.255
384 0.963 2.225 0.031 3.219
385 1.280 2.866 0.023 4.169
386 1.277 2.880 0.024 4.181
387 1.277 2.887 0.023 4.188
388 1.280 2.871 0.024 4.175
389 1.248 2.933 0.023 4.204
390 1.255 2.921 0.024 4.200
391 1.280 2.882 0.023 4.185
392 1.276 2.873 0.023 4.172
393 1.281 2.884 0.025 4.190
394 1.284 2.865 0.023 4.171
395 1.246 2.941 0.023 4.210
396 1.259 2.898 0.021 4.178
397 1.276 2.872 0.023 4.171
398 1.280 2.879 0.024 4.183
399 1.282 2.883 0.025 4.189
400 1.273 2.883 0.023 4.178
401 1.248 2.919 0.022 4.189
402 1.252 2.911 0.022 4.184
403 1.276 2.877 0.023 4.176
404 1.275 2.880 0.023 4.179
405 1.276 2.868 0.022 4.166
406 1.276 2.873 0.023 4.172
407 1.237 2.868 0.014 4.120
408 1.252 2.926 0.023 4.201
409 1.281 2.895 0.024 4.200
410 1.272 2.880 0.020 4.172
411 1.276 2.880 0.023 4.179
412 1.277 2.879 0.024 4.180
413 1.264 2.864 0.017 4.145
414 1.246 2.917 0.021 4.184
415 1.280 2.891 0.025 4.196
416 1.278 2.884 0.025 4.188
417 1.278 2.880 0.024 4.181
418 1.279 2.895 0.023 4.196
419 1.245 2.916 0.021 4.181
420 1.238 2.912 0.019 4.169
--------------------------------------------------
tot 236.03 461.46 10.68 708.17
total amount of memory used by VASP MPI-rank0 9699961. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 139657. kBytes
fftplans : 118750. kBytes
grid : 294181. kBytes
one-center: 1290. kBytes
wavefun : 9116083. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 11457.120
User time (sec): 10950.297
System time (sec): 506.823
Elapsed time (sec): 11455.087
Maximum memory used (kb): 19922272.
Average memory used (kb): N/A
Minor page faults: 3835709
Major page faults: 0
Voluntary context switches: 121288