./Stage_1/DOS OUTCAR.out output for 1023: Optical_BPADAODA_6_geofrom953_RPA_true
Status:
finished
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 2025.07.25 20:36:15
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LRPA = .TRUE.
SYSTEM = Optical_BPADAODA_6_geofrom953_RPA_true
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 2997
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 = 4
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_BPADAODA_6_geofrom953_RPA_true
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 0.990 0.094 0.815- 4 1.38 2 1.39 8 1.47
2 0.007 0.170 0.802- 3 1.38 1 1.39 7 1.46
3 0.038 0.195 0.734- 259 1.08 2 1.38 6 1.39
4 0.006 0.038 0.762- 260 1.09 1 1.38 5 1.41
5 0.042 0.064 0.695- 443 1.37 6 1.40 4 1.41
6 0.055 0.141 0.680- 261 1.09 3 1.39 5 1.40
7 0.003 0.212 0.873- 441 1.22 429 1.42 2 1.46
8 0.963 0.088 0.895- 442 1.23 429 1.43 1 1.47
9 0.019 0.964 0.608- 443 1.38 12 1.39 10 1.39
10 0.050 0.910 0.559- 263 1.09 11 1.39 9 1.39
11 0.003 0.855 0.527- 262 1.09 10 1.39 14 1.41
12 0.941 0.967 0.622- 264 1.09 13 1.38 9 1.39
13 0.895 0.911 0.591- 265 1.09 12 1.38 14 1.40
14 0.924 0.854 0.544- 13 1.40 11 1.41 15 1.52
15 0.869 0.799 0.506- 14 1.52 16 1.53 29 1.54 28 1.54
16 0.847 0.834 0.429- 17 1.39 19 1.40 15 1.53
17 0.772 0.832 0.403- 267 1.09 18 1.39 16 1.39
18 0.753 0.858 0.331- 266 1.09 17 1.39 21 1.39
19 0.900 0.869 0.382- 268 1.09 20 1.39 16 1.40
20 0.883 0.893 0.308- 269 1.08 19 1.39 21 1.40
21 0.809 0.884 0.281- 444 1.39 18 1.39 20 1.40
22 0.793 0.879 0.139- 23 1.37 444 1.37 25 1.45
23 0.749 0.908 0.082- 271 1.08 22 1.37 24 1.42
24 0.749 0.875 0.008- 270 1.08 27 1.36 23 1.42
25 0.824 0.802 0.131- 272 1.07 22 1.45 26 1.49 122 1.74
26 0.840 0.782 0.051- 30 1.36 27 1.44 25 1.49
27 0.791 0.812 0.993- 24 1.36 26 1.44 31 1.47
28 0.798 0.785 0.556- 275 1.10 274 1.10 273 1.10 15 1.54
29 0.906 0.722 0.488- 276 1.10 277 1.10 278 1.10 15 1.54
30 0.898 0.744 0.014- 26 1.36 446 1.38 430 1.44
31 0.813 0.779 0.919- 445 1.24 430 1.43 27 1.47
32 0.897 0.665 0.894- 33 1.41 35 1.41 430 1.42
33 0.868 0.652 0.821- 280 1.09 34 1.40 32 1.41
34 0.882 0.583 0.784- 279 1.09 37 1.40 33 1.40
35 0.941 0.608 0.929- 281 1.09 36 1.39 32 1.41
36 0.958 0.540 0.890- 282 1.09 37 1.39 35 1.39
37 0.928 0.528 0.817- 36 1.39 34 1.40 447 1.40
38 0.908 0.394 0.796- 39 1.39 41 1.39 447 1.39
39 0.887 0.376 0.870- 284 1.08 38 1.39 40 1.39
40 0.853 0.306 0.885- 283 1.09 43 1.39 39 1.39
41 0.895 0.341 0.738- 285 1.08 38 1.39 42 1.39
42 0.858 0.273 0.753- 286 1.09 43 1.39 41 1.39
43 0.835 0.255 0.827- 427 1.09 40 1.39 42 1.39
44 0.146 0.138 0.988- 47 1.38 45 1.38 51 1.46
45 0.161 0.139 0.065- 44 1.38 46 1.39 50 1.48
46 0.199 0.201 0.095- 287 1.09 45 1.39 49 1.40
47 0.164 0.196 0.938- 288 1.08 44 1.38 48 1.39
48 0.207 0.255 0.966- 450 1.37 47 1.39 49 1.42
49 0.223 0.259 0.046- 289 1.09 46 1.40 48 1.42
50 0.142 0.063 0.096- 448 1.22 431 1.45 45 1.48
51 0.125 0.061 0.965- 449 1.23 431 1.41 44 1.46
52 0.235 0.317 0.843- 55 1.39 450 1.40 53 1.40
53 0.217 0.261 0.789- 291 1.08 54 1.40 52 1.40
54 0.205 0.281 0.713- 290 1.09 53 1.40 57 1.40
55 0.250 0.390 0.816- 292 1.09 56 1.39 52 1.39
56 0.233 0.410 0.742- 293 1.09 55 1.39 57 1.40
57 0.206 0.357 0.689- 56 1.40 54 1.40 58 1.56
58 0.161 0.385 0.617- 71 1.53 72 1.54 59 1.55 57 1.56
59 0.192 0.358 0.539- 60 1.41 62 1.41 58 1.55
60 0.229 0.409 0.490- 295 1.09 61 1.40 59 1.41
61 0.277 0.385 0.431- 294 1.09 64 1.39 60 1.40
62 0.192 0.281 0.514- 296 1.09 63 1.40 59 1.41
63 0.239 0.256 0.456- 297 1.09 64 1.40 62 1.40
64 0.289 0.307 0.420- 61 1.39 63 1.40 451 1.40
65 0.420 0.276 0.390- 451 1.39 66 1.40 68 1.40
66 0.448 0.294 0.463- 299 1.07 65 1.40 67 1.40
67 0.525 0.285 0.482- 298 1.09 70 1.38 66 1.40
68 0.471 0.253 0.333- 300 1.08 69 1.38 65 1.40
69 0.547 0.243 0.354- 68 1.38 70 1.39 73 1.48
70 0.574 0.259 0.427- 67 1.38 69 1.39 74 1.47
71 0.154 0.472 0.619- 302 1.09 303 1.10 301 1.10 58 1.53
72 0.081 0.354 0.637- 305 1.08 306 1.10 304 1.10 58 1.54
73 0.612 0.223 0.306- 453 1.23 432 1.42 69 1.48
74 0.658 0.255 0.425- 452 1.23 432 1.43 70 1.47
75 0.755 0.228 0.322- 78 1.40 76 1.40 432 1.43
76 0.769 0.226 0.243- 308 1.08 77 1.39 75 1.40
77 0.843 0.224 0.214- 307 1.09 80 1.39 76 1.39
78 0.818 0.233 0.370- 309 1.08 79 1.39 75 1.40
79 0.891 0.232 0.341- 310 1.08 80 1.39 78 1.39
80 0.904 0.227 0.263- 79 1.39 77 1.39 454 1.39
81 0.992 0.207 0.166- 84 1.38 82 1.38 454 1.38
82 0.985 0.132 0.142- 312 1.09 81 1.38 83 1.39
83 0.982 0.115 0.064- 311 1.08 82 1.39 86 1.40
84 0.010 0.262 0.113- 313 1.08 81 1.38 85 1.38
85 0.003 0.247 0.036- 314 1.08 84 1.38 86 1.40
86 0.984 0.174 0.010- 85 1.40 83 1.40 429 1.43
87 0.100 0.443 0.121- 90 1.39 88 1.39 94 1.47
88 0.061 0.424 0.054- 89 1.38 87 1.39 93 1.44
89 0.097 0.418 0.984- 315 1.09 92 1.38 88 1.38
90 0.175 0.467 0.120- 316 1.09 87 1.39 91 1.40
91 0.205 0.477 0.047- 457 1.38 90 1.40 92 1.40
92 0.170 0.446 0.982- 317 1.08 89 1.38 91 1.40
93 0.981 0.418 0.071- 455 1.24 433 1.41 88 1.44
94 0.045 0.440 0.184- 456 1.24 433 1.42 87 1.47
95 0.236 0.574 0.975- 98 1.38 96 1.39 457 1.41
96 0.169 0.616 0.983- 319 1.09 97 1.39 95 1.39
97 0.140 0.654 0.919- 318 1.09 96 1.39 100 1.41
98 0.267 0.562 0.904- 320 1.08 95 1.38 99 1.39
99 0.236 0.597 0.841- 321 1.09 98 1.39 100 1.40
100 0.176 0.648 0.848- 99 1.40 97 1.41 101 1.53
101 0.158 0.703 0.783- 100 1.53 115 1.54 114 1.54 102 1.55
102 0.210 0.772 0.802- 103 1.40 105 1.40 101 1.55
103 0.195 0.817 0.865- 323 1.09 104 1.39 102 1.40
104 0.239 0.879 0.885- 322 1.09 103 1.39 107 1.40
105 0.277 0.789 0.762- 324 1.09 106 1.40 102 1.40
106 0.323 0.851 0.782- 325 1.09 107 1.39 105 1.40
107 0.304 0.898 0.843- 106 1.39 104 1.40 458 1.42
108 0.411 0.962 0.902- 111 1.37 458 1.39 109 1.42
109 0.445 0.029 0.932- 327 1.09 110 1.40 108 1.42
110 0.495 0.025 0.994- 326 1.09 113 1.39 109 1.40
111 0.442 0.893 0.917- 328 1.08 108 1.37 112 1.39
112 0.499 0.889 0.972- 111 1.39 116 1.40 113 1.42
113 0.520 0.953 0.018- 110 1.39 112 1.42 117 1.47
114 0.073 0.725 0.783- 331 1.09 330 1.10 329 1.10 101 1.54
115 0.173 0.669 0.704- 332 1.10 334 1.10 333 1.10 101 1.54
116 0.543 0.828 0.998- 434 1.36 112 1.40 256 1.45
117 0.568 0.925 0.080- 459 1.22 113 1.47 434 1.50
118 0.637 0.789 0.092- 121 1.35 434 1.43 119 1.52
119 0.640 0.713 0.050- 336 1.11 120 1.47 118 1.52 253 1.64
120 0.691 0.659 0.087- 335 1.08 123 1.40 119 1.47
121 0.676 0.798 0.157- 337 1.08 118 1.35 122 1.49
122 0.748 0.755 0.174- 338 1.10 121 1.49 123 1.49 25 1.74
123 0.743 0.676 0.146- 461 1.26 120 1.40 122 1.49
124 0.013 0.802 0.033- 127 1.38 125 1.39 446 1.43
125 0.029 0.838 0.964- 340 1.09 126 1.38 124 1.39
126 0.066 0.908 0.965- 339 1.08 125 1.38 129 1.41
127 0.037 0.835 0.101- 341 1.08 124 1.38 128 1.39
128 0.075 0.904 0.102- 342 1.09 127 1.39 129 1.40
129 0.088 0.943 0.034- 128 1.40 126 1.41 431 1.41
130 0.922 0.303 0.543- 133 1.37 131 1.39 137 1.46
131 0.974 0.263 0.500- 130 1.39 132 1.39 136 1.48
132 0.024 0.302 0.452- 343 1.09 131 1.39 135 1.40
133 0.924 0.381 0.552- 344 1.09 130 1.37 134 1.39
134 0.979 0.419 0.511- 464 1.38 133 1.39 135 1.41
135 0.024 0.382 0.455- 345 1.09 132 1.40 134 1.41
136 0.955 0.181 0.507- 462 1.22 435 1.45 131 1.48
137 0.861 0.252 0.568- 463 1.23 435 1.42 130 1.46
138 0.987 0.540 0.466- 141 1.38 139 1.39 464 1.39
139 0.919 0.537 0.424- 347 1.09 140 1.38 138 1.39
140 0.916 0.572 0.355- 346 1.09 139 1.38 143 1.40
141 0.049 0.581 0.443- 348 1.09 138 1.38 142 1.39
142 0.046 0.616 0.372- 349 1.09 141 1.39 143 1.39
143 0.981 0.610 0.326- 142 1.39 140 1.40 144 1.51
144 0.972 0.652 0.252- 143 1.51 145 1.51 157 1.52 158 1.53
145 0.045 0.692 0.230- 146 1.40 148 1.40 144 1.51
146 0.092 0.662 0.174- 351 1.09 147 1.38 145 1.40
147 0.158 0.699 0.152- 350 1.09 146 1.38 150 1.38
148 0.068 0.760 0.265- 352 1.09 149 1.39 145 1.40
149 0.134 0.798 0.244- 353 1.09 150 1.39 148 1.39
150 0.178 0.766 0.187- 147 1.38 149 1.39 465 1.41
151 0.299 0.748 0.209- 154 1.40 465 1.40 152 1.40
152 0.298 0.755 0.288- 355 1.09 153 1.38 151 1.40
153 0.328 0.699 0.334- 354 1.09 152 1.38 156 1.38
154 0.336 0.688 0.171- 356 1.09 155 1.39 151 1.40
155 0.365 0.632 0.218- 154 1.39 156 1.39 159 1.48
156 0.360 0.637 0.297- 153 1.38 155 1.39 160 1.46
157 0.908 0.708 0.271- 358 1.08 359 1.09 357 1.09 144 1.52
158 0.944 0.602 0.187- 360 1.09 362 1.09 361 1.10 144 1.53
159 0.399 0.557 0.199- 467 1.23 436 1.42 155 1.48
160 0.396 0.570 0.330- 466 1.23 436 1.42 156 1.46
161 0.485 0.474 0.275- 162 1.40 164 1.40 436 1.42
162 0.529 0.457 0.211- 364 1.08 163 1.39 161 1.40
163 0.601 0.425 0.218- 363 1.08 162 1.39 166 1.39
164 0.511 0.450 0.347- 365 1.08 165 1.38 161 1.40
165 0.583 0.420 0.354- 366 1.09 164 1.38 166 1.39
166 0.630 0.410 0.290- 468 1.36 163 1.39 165 1.39
167 0.763 0.401 0.262- 468 1.37 168 1.39 170 1.39
168 0.828 0.421 0.302- 368 1.09 169 1.38 167 1.39
169 0.897 0.432 0.266- 367 1.08 168 1.38 172 1.39
170 0.767 0.390 0.184- 369 1.09 171 1.38 167 1.39
171 0.836 0.402 0.147- 370 1.08 170 1.38 172 1.39
172 0.901 0.422 0.187- 169 1.39 171 1.39 433 1.41
173 0.383 0.565 0.730- 176 1.36 174 1.39 180 1.46
174 0.389 0.637 0.698- 173 1.39 175 1.41 179 1.49
175 0.374 0.646 0.620- 371 1.09 178 1.41 174 1.41
176 0.370 0.500 0.690- 372 1.09 173 1.36 177 1.40
177 0.364 0.507 0.611- 471 1.37 176 1.40 178 1.41
178 0.360 0.580 0.577- 373 1.10 175 1.41 177 1.41
179 0.421 0.686 0.760- 469 1.22 437 1.45 174 1.49
180 0.405 0.566 0.811- 470 1.22 437 1.39 173 1.46
181 0.392 0.378 0.607- 184 1.38 182 1.39 471 1.41
182 0.462 0.382 0.644- 375 1.08 181 1.39 183 1.39
183 0.490 0.320 0.684- 374 1.09 182 1.39 186 1.40
184 0.353 0.310 0.606- 376 1.08 185 1.38 181 1.38
185 0.384 0.246 0.640- 377 1.09 184 1.38 186 1.40
186 0.453 0.250 0.680- 183 1.40 185 1.40 187 1.53
187 0.481 0.178 0.721- 186 1.53 188 1.53 200 1.54 201 1.54
188 0.421 0.168 0.784- 191 1.40 189 1.41 187 1.53
189 0.423 0.214 0.850- 379 1.10 190 1.40 188 1.41
190 0.375 0.199 0.912- 378 1.09 189 1.40 193 1.40
191 0.359 0.119 0.775- 380 1.09 192 1.39 188 1.40
192 0.307 0.107 0.834- 381 1.09 191 1.39 193 1.40
193 0.323 0.139 0.905- 472 1.38 190 1.40 192 1.40
194 0.314 0.070 0.029- 472 1.37 195 1.39 197 1.40
195 0.290 0.994 0.037- 383 1.08 196 1.39 194 1.39
196 0.306 0.951 0.101- 382 1.09 195 1.39 199 1.39
197 0.357 0.106 0.086- 384 1.08 198 1.38 194 1.40
198 0.373 0.061 0.149- 197 1.38 199 1.39 202 1.47
199 0.349 0.986 0.157- 196 1.39 198 1.39 203 1.47
200 0.561 0.185 0.757- 387 1.10 386 1.10 385 1.10 187 1.54
201 0.484 0.113 0.663- 388 1.10 390 1.10 389 1.10 187 1.54
202 0.424 0.081 0.212- 474 1.22 438 1.41 198 1.47
203 0.384 0.956 0.228- 473 1.22 438 1.42 199 1.47
204 0.486 0.003 0.314- 207 1.40 205 1.40 438 1.42
205 0.475 0.954 0.375- 392 1.09 206 1.39 204 1.40
206 0.533 0.942 0.428- 391 1.09 205 1.39 209 1.40
207 0.557 0.039 0.304- 393 1.09 208 1.39 204 1.40
208 0.615 0.029 0.357- 394 1.09 207 1.39 209 1.40
209 0.602 0.982 0.419- 475 1.38 206 1.40 208 1.40
210 0.711 0.022 0.491- 211 1.39 213 1.39 475 1.39
211 0.781 0.018 0.455- 396 1.08 212 1.38 210 1.39
212 0.840 0.065 0.478- 395 1.08 211 1.38 215 1.40
213 0.698 0.075 0.549- 397 1.09 214 1.39 210 1.39
214 0.756 0.123 0.571- 398 1.08 213 1.39 215 1.41
215 0.827 0.119 0.535- 212 1.40 214 1.41 435 1.43
216 0.777 0.069 0.122- 219 1.39 217 1.40 223 1.50
217 0.807 0.038 0.054- 218 1.39 216 1.40 222 1.49
218 0.768 0.042 0.986- 399 1.09 217 1.39 221 1.39
219 0.705 0.102 0.122- 400 1.09 216 1.39 220 1.40
220 0.667 0.106 0.053- 478 1.39 219 1.40 221 1.40
221 0.696 0.075 0.985- 401 1.09 218 1.39 220 1.40
222 0.875 0.991 0.075- 476 1.22 439 1.40 217 1.49
223 0.828 0.048 0.187- 477 1.22 439 1.40 216 1.50
224 0.615 0.224 0.034- 478 1.39 225 1.40 227 1.40
225 0.558 0.278 0.047- 403 1.09 224 1.40 226 1.40
226 0.573 0.355 0.031- 402 1.09 225 1.40 229 1.41
227 0.686 0.246 0.006- 404 1.09 228 1.38 224 1.40
228 0.699 0.322 0.991- 405 1.08 227 1.38 229 1.39
229 0.644 0.378 0.003- 228 1.39 226 1.41 230 1.53
230 0.666 0.459 0.978- 244 1.50 231 1.52 229 1.53 243 1.54
231 0.656 0.460 0.892- 232 1.39 234 1.40 230 1.52
232 0.718 0.444 0.846- 407 1.08 233 1.39 231 1.39
233 0.711 0.440 0.767- 406 1.09 232 1.39 236 1.39
234 0.585 0.471 0.859- 408 1.09 235 1.39 231 1.40
235 0.576 0.467 0.780- 409 1.09 234 1.39 236 1.40
236 0.640 0.453 0.735- 233 1.39 235 1.40 479 1.40
237 0.621 0.515 0.615- 479 1.37 238 1.41 240 1.41
238 0.582 0.578 0.646- 411 1.09 239 1.40 237 1.41
239 0.562 0.639 0.599- 410 1.09 242 1.38 238 1.40
240 0.648 0.515 0.540- 412 1.09 241 1.38 237 1.41
241 0.629 0.577 0.496- 240 1.38 242 1.40 245 1.48
242 0.584 0.637 0.524- 239 1.38 241 1.40 246 1.47
243 0.748 0.480 0.003- 415 1.09 413 1.10 414 1.10 230 1.54
244 0.613 0.514 0.015- 416 1.09 417 1.09 418 1.10 230 1.50
245 0.648 0.595 0.416- 481 1.22 440 1.43 241 1.48
246 0.563 0.687 0.460- 480 1.23 440 1.43 242 1.47
247 0.585 0.680 0.319- 248 1.39 250 1.41 440 1.42
248 0.600 0.628 0.261- 420 1.09 249 1.39 247 1.39
249 0.572 0.641 0.188- 419 1.09 248 1.39 252 1.39
250 0.547 0.749 0.301- 421 1.08 251 1.39 247 1.41
251 0.519 0.762 0.229- 422 1.09 250 1.39 252 1.39
252 0.531 0.708 0.172- 482 1.37 251 1.39 249 1.39
253 0.550 0.697 0.036- 482 1.47 254 1.49 256 1.53 119 1.64
254 0.507 0.625 0.022- 424 1.08 255 1.34 253 1.49
255 0.457 0.610 0.966- 423 1.09 254 1.34 258 1.49
256 0.540 0.751 0.968- 425 1.12 116 1.45 257 1.48 253 1.53
257 0.478 0.739 0.912- 426 1.10 460 1.43 258 1.44 256 1.48
258 0.441 0.666 0.904- 437 1.44 257 1.44 460 1.47 255 1.49
259 0.048 0.256 0.727- 3 1.08
260 0.994 0.978 0.772- 4 1.09
261 0.080 0.155 0.625- 6 1.09
262 0.028 0.814 0.488- 11 1.09
263 0.111 0.914 0.544- 10 1.09
264 0.916 0.012 0.656- 12 1.09
265 0.834 0.915 0.601- 13 1.09
266 0.694 0.859 0.312- 18 1.09
267 0.727 0.812 0.440- 17 1.09
268 0.958 0.878 0.402- 19 1.09
269 0.929 0.918 0.275- 20 1.08
270 0.710 0.898 0.966- 24 1.08
271 0.706 0.948 0.100- 23 1.08
272 0.872 0.792 0.168- 25 1.07
273 0.814 0.769 0.614- 28 1.10
274 0.763 0.739 0.532- 28 1.10
275 0.761 0.835 0.559- 28 1.10
276 0.955 0.728 0.450- 29 1.10
277 0.865 0.684 0.460- 29 1.10
278 0.926 0.694 0.540- 29 1.10
279 0.856 0.571 0.728- 34 1.09
280 0.831 0.695 0.794- 33 1.09
281 0.962 0.614 0.987- 35 1.09
282 0.993 0.497 0.917- 36 1.09
283 0.843 0.290 0.944- 40 1.09
284 0.899 0.415 0.916- 39 1.08
285 0.914 0.356 0.681- 41 1.08
286 0.845 0.234 0.707- 42 1.09
287 0.213 0.203 0.156- 46 1.09
288 0.151 0.188 0.878- 47 1.08
289 0.257 0.307 0.068- 49 1.09
290 0.190 0.235 0.674- 54 1.09
291 0.214 0.201 0.804- 53 1.08
292 0.275 0.432 0.854- 55 1.09
293 0.239 0.469 0.725- 56 1.09
294 0.310 0.427 0.399- 61 1.09
295 0.226 0.470 0.500- 60 1.09
296 0.157 0.239 0.544- 62 1.09
297 0.241 0.196 0.439- 63 1.09
298 0.545 0.301 0.539- 67 1.09
299 0.409 0.315 0.505- 66 1.07
300 0.453 0.244 0.276- 68 1.08
301 0.128 0.490 0.672- 71 1.10
302 0.117 0.491 0.573- 71 1.09
303 0.209 0.502 0.612- 71 1.10
304 0.071 0.297 0.615- 72 1.10
305 0.038 0.392 0.614- 72 1.08
306 0.073 0.355 0.698- 72 1.10
307 0.850 0.220 0.152- 77 1.09
308 0.722 0.225 0.204- 76 1.08
309 0.809 0.240 0.431- 78 1.08
310 0.941 0.236 0.377- 79 1.08
311 0.979 0.057 0.046- 83 1.08
312 0.981 0.088 0.186- 82 1.09
313 0.027 0.317 0.134- 84 1.08
314 0.013 0.292 0.994- 85 1.08
315 0.069 0.396 0.934- 89 1.09
316 0.204 0.488 0.171- 90 1.09
317 0.197 0.453 0.928- 92 1.08
318 0.089 0.687 0.927- 97 1.09
319 0.138 0.616 0.036- 96 1.09
320 0.312 0.520 0.901- 98 1.08
321 0.259 0.584 0.785- 99 1.09
322 0.220 0.912 0.934- 104 1.09
323 0.147 0.803 0.903- 103 1.09
324 0.297 0.754 0.715- 105 1.09
325 0.376 0.863 0.752- 106 1.09
326 0.512 0.077 0.023- 110 1.09
327 0.433 0.086 0.911- 109 1.09
328 0.418 0.845 0.886- 111 1.08
329 0.038 0.675 0.770- 114 1.10
330 0.060 0.769 0.740- 114 1.10
331 0.052 0.746 0.838- 114 1.09
332 0.232 0.655 0.692- 115 1.10
333 0.153 0.708 0.659- 115 1.10
334 0.139 0.616 0.698- 115 1.10
335 0.695 0.601 0.068- 120 1.08
336 0.665 0.720 0.992- 119 1.11
337 0.662 0.847 0.192- 121 1.08
338 0.766 0.757 0.234- 122 1.10
339 0.077 0.934 0.911- 126 1.08
340 0.009 0.814 0.911- 125 1.09
341 0.028 0.804 0.153- 127 1.08
342 0.095 0.929 0.156- 128 1.09
343 0.059 0.273 0.411- 132 1.09
344 0.888 0.411 0.592- 133 1.09
345 0.059 0.414 0.416- 135 1.09
346 0.864 0.570 0.322- 140 1.09
347 0.871 0.505 0.447- 139 1.09
348 0.099 0.586 0.479- 141 1.09
349 0.094 0.649 0.352- 142 1.09
350 0.196 0.675 0.109- 147 1.09
351 0.077 0.608 0.146- 146 1.09
352 0.032 0.785 0.310- 148 1.09
353 0.151 0.852 0.270- 149 1.09
354 0.325 0.701 0.396- 153 1.09
355 0.269 0.805 0.312- 152 1.09
356 0.339 0.686 0.109- 154 1.09
357 0.856 0.675 0.284- 157 1.09
358 0.896 0.740 0.220- 157 1.08
359 0.921 0.746 0.318- 157 1.09
360 0.976 0.549 0.182- 158 1.09
361 0.948 0.632 0.132- 158 1.10
362 0.885 0.587 0.195- 158 1.09
363 0.633 0.415 0.167- 163 1.08
364 0.508 0.473 0.155- 162 1.08
365 0.476 0.459 0.397- 164 1.08
366 0.606 0.406 0.410- 165 1.09
367 0.947 0.448 0.297- 169 1.08
368 0.823 0.429 0.364- 168 1.09
369 0.721 0.368 0.150- 170 1.09
370 0.840 0.394 0.086- 171 1.08
371 0.376 0.701 0.591- 175 1.09
372 0.370 0.445 0.719- 176 1.09
373 0.350 0.583 0.515- 178 1.10
374 0.542 0.327 0.718- 183 1.09
375 0.493 0.436 0.644- 182 1.08
376 0.300 0.304 0.574- 184 1.08
377 0.353 0.193 0.636- 185 1.09
378 0.378 0.233 0.963- 190 1.09
379 0.462 0.262 0.855- 189 1.10
380 0.352 0.087 0.722- 191 1.09
381 0.260 0.068 0.828- 192 1.09
382 0.287 0.892 0.106- 196 1.09
383 0.259 0.971 0.990- 195 1.08
384 0.377 0.164 0.082- 197 1.08
385 0.604 0.206 0.716- 200 1.10
386 0.579 0.128 0.775- 200 1.10
387 0.562 0.222 0.807- 200 1.10
388 0.429 0.100 0.636- 201 1.10
389 0.505 0.060 0.688- 201 1.10
390 0.522 0.129 0.616- 201 1.10
391 0.527 0.903 0.476- 206 1.09
392 0.421 0.924 0.382- 205 1.09
393 0.566 0.075 0.254- 207 1.09
394 0.669 0.057 0.348- 208 1.09
395 0.896 0.060 0.452- 212 1.08
396 0.790 0.980 0.407- 211 1.08
397 0.641 0.079 0.574- 213 1.09
398 0.744 0.167 0.613- 214 1.08
399 0.792 0.015 0.935- 218 1.09
400 0.677 0.122 0.174- 219 1.09
401 0.663 0.079 0.933- 221 1.09
402 0.527 0.396 0.041- 226 1.09
403 0.504 0.261 0.071- 225 1.09
404 0.731 0.205 0.995- 227 1.09
405 0.754 0.339 0.968- 228 1.08
406 0.759 0.424 0.731- 233 1.09
407 0.773 0.434 0.871- 232 1.08
408 0.535 0.483 0.893- 234 1.09
409 0.519 0.473 0.756- 235 1.09
410 0.529 0.687 0.622- 239 1.09
411 0.566 0.578 0.706- 238 1.09
412 0.680 0.467 0.518- 240 1.09
413 0.751 0.484 0.065- 243 1.10
414 0.766 0.534 0.978- 243 1.10
415 0.791 0.438 0.986- 243 1.09
416 0.554 0.498 0.006- 244 1.09
417 0.620 0.570 0.989- 244 1.09
418 0.623 0.518 0.076- 244 1.10
419 0.583 0.599 0.145- 249 1.09
420 0.634 0.578 0.271- 248 1.09
421 0.538 0.791 0.345- 250 1.08
422 0.491 0.815 0.215- 251 1.09
423 0.422 0.559 0.971- 255 1.09
424 0.505 0.586 0.069- 254 1.08
425 0.590 0.743 0.930- 256 1.12
426 0.485 0.771 0.859- 257 1.10
427 0.806 0.201 0.838- 43 1.09
428 0.928 0.978 0.183- 439 1.02
429 0.979 0.160 0.930- 7 1.42 86 1.43 8 1.43
430 0.878 0.733 0.935- 32 1.42 31 1.43 30 1.44
431 0.119 0.017 0.032- 51 1.41 129 1.41 50 1.45
432 0.679 0.231 0.351- 73 1.42 74 1.43 75 1.43
433 0.972 0.429 0.150- 93 1.41 172 1.41 94 1.42
434 0.587 0.845 0.060- 116 1.36 118 1.43 117 1.50
435 0.883 0.177 0.546- 137 1.42 215 1.43 136 1.45
436 0.421 0.524 0.269- 160 1.42 161 1.42 159 1.42
437 0.420 0.642 0.829- 180 1.39 258 1.44 179 1.45
438 0.429 0.015 0.258- 202 1.41 203 1.42 204 1.42
439 0.887 0.006 0.153- 428 1.02 223 1.40 222 1.40
440 0.603 0.660 0.395- 247 1.42 246 1.43 245 1.43
441 0.022 0.279 0.882- 7 1.22
442 0.932 0.033 0.925- 8 1.23
443 0.070 0.014 0.641- 5 1.37 9 1.38
444 0.782 0.909 0.210- 22 1.37 21 1.39
445 0.784 0.788 0.856- 31 1.24
446 0.972 0.732 0.036- 30 1.38 124 1.43
447 0.944 0.462 0.776- 38 1.39 37 1.40
448 0.145 0.041 0.162- 50 1.22
449 0.121 0.038 0.898- 51 1.23
450 0.242 0.310 0.922- 48 1.37 52 1.40
451 0.344 0.281 0.369- 65 1.39 64 1.40
452 0.702 0.273 0.477- 74 1.23
453 0.610 0.204 0.238- 73 1.23
454 0.980 0.226 0.241- 81 1.38 80 1.39
455 0.930 0.407 0.024- 93 1.24
456 0.059 0.444 0.252- 94 1.24
457 0.263 0.529 0.036- 91 1.38 95 1.41
458 0.345 0.965 0.858- 108 1.39 107 1.42
459 0.589 0.955 0.140- 117 1.22
460 0.400 0.732 0.934- 257 1.43 258 1.47
461 0.780 0.623 0.177- 123 1.26
462 0.991 0.127 0.484- 136 1.22
463 0.801 0.272 0.598- 137 1.23
464 0.990 0.494 0.530- 134 1.38 138 1.39
465 0.251 0.796 0.168- 151 1.40 150 1.41
466 0.404 0.557 0.399- 160 1.23
467 0.405 0.527 0.136- 159 1.23
468 0.701 0.386 0.307- 166 1.36 167 1.37
469 0.451 0.749 0.753- 179 1.22
470 0.413 0.510 0.851- 180 1.22
471 0.363 0.442 0.569- 177 1.37 181 1.41
472 0.286 0.105 0.966- 194 1.37 193 1.38
473 0.378 0.892 0.255- 203 1.22
474 0.457 0.141 0.221- 202 1.22
475 0.655 0.968 0.476- 209 1.38 210 1.39
476 0.911 0.945 0.039- 222 1.22
477 0.822 0.060 0.255- 223 1.22
478 0.600 0.148 0.050- 224 1.39 220 1.39
479 0.636 0.450 0.655- 237 1.37 236 1.40
480 0.518 0.741 0.461- 246 1.23
481 0.695 0.563 0.376- 245 1.22
482 0.506 0.727 0.100- 252 1.37 253 1.47
LATTYP: Found a simple cubic cell.
ALAT = 17.5623299200
Lattice vectors:
A1 = ( 17.5623299200, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.5623299200, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.5623299200)
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 : 5416.8448
direct lattice vectors reciprocal lattice vectors
17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000
0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000
0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053
length of vectors
17.562329920 17.562329920 17.562329920 0.056940053 0.056940053 0.056940053
position of ions in fractional coordinates (direct lattice)
0.989650090 0.094010610 0.815203030
0.007413990 0.169762270 0.802187050
0.037505750 0.195405300 0.734489670
0.005614180 0.038197360 0.761975040
0.041793410 0.063586200 0.695157480
0.054728710 0.140623050 0.680158500
0.002545760 0.212412860 0.873372680
0.963232420 0.088148650 0.894618820
0.019338710 0.963726860 0.608376910
0.050328710 0.910256830 0.558626900
0.002649940 0.855034140 0.527478030
0.941413120 0.966515870 0.622369030
0.895085740 0.911056150 0.590816120
0.924272890 0.853645070 0.544229420
0.868722020 0.799098920 0.505809580
0.846614820 0.834372890 0.429005570
0.771781440 0.832014240 0.402640000
0.752660330 0.858292670 0.330561000
0.900440480 0.869130300 0.381539030
0.882842430 0.893466770 0.308075160
0.808645590 0.884475670 0.280802000
0.793129420 0.878794320 0.139453390
0.749053170 0.907884560 0.082166800
0.749277630 0.875463710 0.007935280
0.823651610 0.802413190 0.130974890
0.840463710 0.781693970 0.050709720
0.791398870 0.812044510 0.992721570
0.797736270 0.785047380 0.555835710
0.906141940 0.721990220 0.488231000
0.897702780 0.744411300 0.013804500
0.813266160 0.779152680 0.918816750
0.897167440 0.665201370 0.894224620
0.867922140 0.652115090 0.820638850
0.881820240 0.582975120 0.783903710
0.941484820 0.607691260 0.928583000
0.957668590 0.540367740 0.889767870
0.927902100 0.527559400 0.817475350
0.908269760 0.394003530 0.795840400
0.887110860 0.375904970 0.869865620
0.853145640 0.305833700 0.885324160
0.895179080 0.341432060 0.737926930
0.857694660 0.273152880 0.753287940
0.835465750 0.254885830 0.827218590
0.145887120 0.137956370 0.987740960
0.161329350 0.138928760 0.064961310
0.199319370 0.201416860 0.095322050
0.163664410 0.195703520 0.937832180
0.207127070 0.255473290 0.966391620
0.223170340 0.259089490 0.045824330
0.141653590 0.063390870 0.096264210
0.125290810 0.060714410 0.964621100
0.234916730 0.317121240 0.843160900
0.217201980 0.261162200 0.788956310
0.204580290 0.281017640 0.713057000
0.250034760 0.390207190 0.816330310
0.232788650 0.409906780 0.741599740
0.206030610 0.357104270 0.688530140
0.160852140 0.384860220 0.617242170
0.191949290 0.357696080 0.539094190
0.229153100 0.408799540 0.490046810
0.277245160 0.384723320 0.431282020
0.191783010 0.281180170 0.514467960
0.239286880 0.255902530 0.455620430
0.288508040 0.307155790 0.419521700
0.420314590 0.276466880 0.390042450
0.448011760 0.293783110 0.462533240
0.524698210 0.285349880 0.482492190
0.471249380 0.252881500 0.333489660
0.546627270 0.243158140 0.354364650
0.574015730 0.258875570 0.427146780
0.154175750 0.471943550 0.618570510
0.080959550 0.354480300 0.636502010
0.612297280 0.223309460 0.305682390
0.657813370 0.255198460 0.425464670
0.754838460 0.228465600 0.321651540
0.769016270 0.225514480 0.243206630
0.842584480 0.224234340 0.213763500
0.817814360 0.232617920 0.370369690
0.890994520 0.231853730 0.340792160
0.904280970 0.227046000 0.263165820
0.992203380 0.206682940 0.165721170
0.985443160 0.131995230 0.141892600
0.981574440 0.115432010 0.064419580
0.009631670 0.262007280 0.112732050
0.003332650 0.247183730 0.035559430
0.983957860 0.174054110 0.010283950
0.100282970 0.442915190 0.120650670
0.061497310 0.423971730 0.054114900
0.097211560 0.417625890 0.984391930
0.175234020 0.467490330 0.120418510
0.205080880 0.476775530 0.047224930
0.170288780 0.445931240 0.982392550
0.981308160 0.418469090 0.070916460
0.044796390 0.439582070 0.183513960
0.236144710 0.574419310 0.974939280
0.169310740 0.616383180 0.982595370
0.140457960 0.654147140 0.919483210
0.267169610 0.561721940 0.904119230
0.236261390 0.597163610 0.840702360
0.176028510 0.648477370 0.848049550
0.157611680 0.703400650 0.782872770
0.210256740 0.771707060 0.801536790
0.194539690 0.816997950 0.865202720
0.239253220 0.879184430 0.885262350
0.277426920 0.789253140 0.762114230
0.323344930 0.851329120 0.781962000
0.304063660 0.897614510 0.843144110
0.410684130 0.962286340 0.902037890
0.445269020 0.028920680 0.932451940
0.495156890 0.024648670 0.994367760
0.442362440 0.892522500 0.917311720
0.499462330 0.889383520 0.972363410
0.519785860 0.952848550 0.017688710
0.072623800 0.725192950 0.783353530
0.172514880 0.668594750 0.703879220
0.542750520 0.827873260 0.998173230
0.567621120 0.925347010 0.080365710
0.637183090 0.788933030 0.091946060
0.640251100 0.713355630 0.049679660
0.691052150 0.658860870 0.087277430
0.676444430 0.797917300 0.157217770
0.747932860 0.755412700 0.174471520
0.742548920 0.675588600 0.145872400
0.013476230 0.802049140 0.032955830
0.028699930 0.838164850 0.964321840
0.065829440 0.907704230 0.964845790
0.037230020 0.834941710 0.100550210
0.074993870 0.904193360 0.102154060
0.087881940 0.942821970 0.033616160
0.921811080 0.303198430 0.543361710
0.974088800 0.263038870 0.499665400
0.023928440 0.302207210 0.451929660
0.924156540 0.380695640 0.552444440
0.979314740 0.418802600 0.510601830
0.023771650 0.381653980 0.455171330
0.954733370 0.181158370 0.506506070
0.861257700 0.252047780 0.568380530
0.986622210 0.539609910 0.465734390
0.919318250 0.536544040 0.424363360
0.916394790 0.572109090 0.354615640
0.049133340 0.581478270 0.442828550
0.045614030 0.616279430 0.371752060
0.980883010 0.609703630 0.326460330
0.972026750 0.652321180 0.252291960
0.045053990 0.692303000 0.230454390
0.091838690 0.661656210 0.173760280
0.158051490 0.698528430 0.152044360
0.067761010 0.760386360 0.265417860
0.134068550 0.798336260 0.243817380
0.178348840 0.766447730 0.186550530
0.299359400 0.747949350 0.208610620
0.297840570 0.755112600 0.287931680
0.327771080 0.698621340 0.333917270
0.335803120 0.688364240 0.170596480
0.364526240 0.631903220 0.217715960
0.359951460 0.637017680 0.296804380
0.907918140 0.707655690 0.271131770
0.944339110 0.601770860 0.186627870
0.398628810 0.557325410 0.199055610
0.396100600 0.570101370 0.330379910
0.484891120 0.474051040 0.275112760
0.528842950 0.457463370 0.210928160
0.600593090 0.425217070 0.218138830
0.510638670 0.449984140 0.346798660
0.583056260 0.419810180 0.353931520
0.629527690 0.410480740 0.290383990
0.763228410 0.400764850 0.261868990
0.827849830 0.421398580 0.302460170
0.896775780 0.431538930 0.265990600
0.767368620 0.390472370 0.183555580
0.836160350 0.401829040 0.147029190
0.901496690 0.421524470 0.187497430
0.383465860 0.565108830 0.730466700
0.388811060 0.637348230 0.698400640
0.373733560 0.645683880 0.620081320
0.370400280 0.500016490 0.690388470
0.364118810 0.506966820 0.611429750
0.360033470 0.579552740 0.577045460
0.421035680 0.686175650 0.759567300
0.405461830 0.566369540 0.810587650
0.392428800 0.377662510 0.607227700
0.462051060 0.382382500 0.644282840
0.490479880 0.319944870 0.683938800
0.352742700 0.309542670 0.606040210
0.384407790 0.246154840 0.640432930
0.453152900 0.249870590 0.680427620
0.480857210 0.178401340 0.721303500
0.420947020 0.168337810 0.784116590
0.422766240 0.213796360 0.850275450
0.374790080 0.198735180 0.911844720
0.358790440 0.119471720 0.774847140
0.307260870 0.107413190 0.833933270
0.322775410 0.138909900 0.905373620
0.314422340 0.069548150 0.028934250
0.290475430 0.994302710 0.037181350
0.306408450 0.950609750 0.100978390
0.356714780 0.105649150 0.085666420
0.372962210 0.061183230 0.148513440
0.349162110 0.986106700 0.157241430
0.560839850 0.185028290 0.756653490
0.483644500 0.112784540 0.662840820
0.423661820 0.080921190 0.211963030
0.383729340 0.956003450 0.227566260
0.486381560 0.003121950 0.313703450
0.474732960 0.953933700 0.375364820
0.533068200 0.942425700 0.427642760
0.556737600 0.038675760 0.303594430
0.614645650 0.029143960 0.356675080
0.601692750 0.981767710 0.419336480
0.710893250 0.021981410 0.490936180
0.781097690 0.018020240 0.454708400
0.840027530 0.064780070 0.478099120
0.697723140 0.074895030 0.548518080
0.756064890 0.123422640 0.571015490
0.827220630 0.119278910 0.534671240
0.777233190 0.069110690 0.121695580
0.807176750 0.038387980 0.054435410
0.768345700 0.041954110 0.985568910
0.705186070 0.101659800 0.122458050
0.667060570 0.105845330 0.052818590
0.696260970 0.075217560 0.985022010
0.874687000 0.991285520 0.075449980
0.828188500 0.047771940 0.186877570
0.614901250 0.224426080 0.034065680
0.557993750 0.278477600 0.046509780
0.572865160 0.355027300 0.030628410
0.685845040 0.246458400 0.005806070
0.698944480 0.322325950 0.991194400
0.644422170 0.378138720 0.003207670
0.666374360 0.458691570 0.978447160
0.656355890 0.460258790 0.892470590
0.718142470 0.444356280 0.845523420
0.710743550 0.439685560 0.767048560
0.584970590 0.471145160 0.859122280
0.576187420 0.466967600 0.780456520
0.639862060 0.453309720 0.734899450
0.620980350 0.514925040 0.615215250
0.581638340 0.577683500 0.645715490
0.561894460 0.639150230 0.599400260
0.647670410 0.514999340 0.539556000
0.628697710 0.577337850 0.495743590
0.583679790 0.636629380 0.523740720
0.747915010 0.479671410 0.002587380
0.612584060 0.514366330 0.014654640
0.648185580 0.595046860 0.415707760
0.563054110 0.687125960 0.460275730
0.585059190 0.680382260 0.318972160
0.599559400 0.628254050 0.260838260
0.571636500 0.641339120 0.188210840
0.546519890 0.748530300 0.301366210
0.518849920 0.761560640 0.228583580
0.531335720 0.707642070 0.171843470
0.549668770 0.697019940 0.035662690
0.506782150 0.625220180 0.021563910
0.456673000 0.610340560 0.966222920
0.539510390 0.750993540 0.968287730
0.477891280 0.739186710 0.911958850
0.441114400 0.666009430 0.904429210
0.047897940 0.255669250 0.726576800
0.994135170 0.978051350 0.772043730
0.080254400 0.154803400 0.625474170
0.027561370 0.814241820 0.487625450
0.110564310 0.914478390 0.543604560
0.916296780 0.011928570 0.656187740
0.834081260 0.914790830 0.601034390
0.693623070 0.858514830 0.311945710
0.726512060 0.812263380 0.439758450
0.958454530 0.877947030 0.401949130
0.928605320 0.917830670 0.274505270
0.710301860 0.897878920 0.965682240
0.706141650 0.948488590 0.099623410
0.871529510 0.792259270 0.167543830
0.813886320 0.768985940 0.614156070
0.763445860 0.738517880 0.531858470
0.760705280 0.835374260 0.558988240
0.954977340 0.728109750 0.449836160
0.865319900 0.684234060 0.459797490
0.926320590 0.694018660 0.540376250
0.856379410 0.571294040 0.728338060
0.831329340 0.694714530 0.794146000
0.962369410 0.614397750 0.986553070
0.992555930 0.497223700 0.917271250
0.842850650 0.290048060 0.944376000
0.899022330 0.414879070 0.915927370
0.914483880 0.355550050 0.681249350
0.845086870 0.233955380 0.707173200
0.213486730 0.202810940 0.155607590
0.150700450 0.188017610 0.878344140
0.256513670 0.306604050 0.067862480
0.189527940 0.234780560 0.674118340
0.214141000 0.201413050 0.803626540
0.274946550 0.432100160 0.854319070
0.238867920 0.469311990 0.725423320
0.309556490 0.426593790 0.398606280
0.225797800 0.469865350 0.500261810
0.157243650 0.238708400 0.543761470
0.240578720 0.196071660 0.439448610
0.544706450 0.301484030 0.538884830
0.409100590 0.314961260 0.504562920
0.452559850 0.243601430 0.275580400
0.127923450 0.490012380 0.672235810
0.116541840 0.490917280 0.572825350
0.208613180 0.501852000 0.612459010
0.071312920 0.296618770 0.615087820
0.037843740 0.392102650 0.613669110
0.073235230 0.355328350 0.698411080
0.850160380 0.220450150 0.152310380
0.721753300 0.224805990 0.203811340
0.809207070 0.239517610 0.431006330
0.940653030 0.235681840 0.377018900
0.978500320 0.056754580 0.046435030
0.981060710 0.088459410 0.185636190
0.026969380 0.316978810 0.134091100
0.013118050 0.291547090 0.994216730
0.069249720 0.395883020 0.933665520
0.204412790 0.488396730 0.171112850
0.197055690 0.453023590 0.927569000
0.088523120 0.687058990 0.927062530
0.137979550 0.615988880 0.036016930
0.312380900 0.519820860 0.900692320
0.258803500 0.583916720 0.784590260
0.220092310 0.911619820 0.934240020
0.146953280 0.803366130 0.902583420
0.296868860 0.753555040 0.715440950
0.376305860 0.862969890 0.751829340
0.512331550 0.077181950 0.022735440
0.432577150 0.085880250 0.911311960
0.418459670 0.844781790 0.886471090
0.037763200 0.674793750 0.769881640
0.060179210 0.768793060 0.740255990
0.052491630 0.746269790 0.838456500
0.232324320 0.654522960 0.692156880
0.152783920 0.707962790 0.659202670
0.139101910 0.615893110 0.697741650
0.694562740 0.600517230 0.068313320
0.664733130 0.720281350 0.991862010
0.661803390 0.846835600 0.191591810
0.766127140 0.757283400 0.234235650
0.077056010 0.934434510 0.910658360
0.009412800 0.814152580 0.910569160
0.028013720 0.804405220 0.153348760
0.094578690 0.928760170 0.155641760
0.059322720 0.272575470 0.410607970
0.887595330 0.411077110 0.592022170
0.059361610 0.414461050 0.416047260
0.863666490 0.569687300 0.321945240
0.870944230 0.504963300 0.447147750
0.099459940 0.586097910 0.478688430
0.094021580 0.649284580 0.351567490
0.196271270 0.675034840 0.109367860
0.076613470 0.608246230 0.145998450
0.032273110 0.784756020 0.310118880
0.150886680 0.851858690 0.270395750
0.325415840 0.701081370 0.395838530
0.269444140 0.804507340 0.311891900
0.338987530 0.685584560 0.108603020
0.856308910 0.675356940 0.284493570
0.896033370 0.739637480 0.220100830
0.920890350 0.746087160 0.318217140
0.975969510 0.548813230 0.182487630
0.947644680 0.631623500 0.131629360
0.884546090 0.587316990 0.194868010
0.632781230 0.415079640 0.166540470
0.508484640 0.473297240 0.154884700
0.476090370 0.458548880 0.397086930
0.605784790 0.405726360 0.409850890
0.946827150 0.448330260 0.297468370
0.822913490 0.428718650 0.363750580
0.720870930 0.367979350 0.149529010
0.839663130 0.393684290 0.086397720
0.375952840 0.700662370 0.590919390
0.370273610 0.445206310 0.719131840
0.350250930 0.583289550 0.515491470
0.542047130 0.326653480 0.717738950
0.492691560 0.436014570 0.643774640
0.300440550 0.304175050 0.574034150
0.353365090 0.192557210 0.635684560
0.378405960 0.232835340 0.963293350
0.461869210 0.262194060 0.854751300
0.352105410 0.086813850 0.722394400
0.260031220 0.067664730 0.827745330
0.286811520 0.891905960 0.106192060
0.258878970 0.970652920 0.990162640
0.376682120 0.163953180 0.081914840
0.603566400 0.205976600 0.715801680
0.579188160 0.128069510 0.775347790
0.562321770 0.222343580 0.806747500
0.428534820 0.100480260 0.636049290
0.505384020 0.059566150 0.687914440
0.521962310 0.128940070 0.615898380
0.526842740 0.903238690 0.475610610
0.420945570 0.924261350 0.382424480
0.566353280 0.074557440 0.254199720
0.669468360 0.057107580 0.347812110
0.895503810 0.060178000 0.451627460
0.789909930 0.980009450 0.406832670
0.641090780 0.079160630 0.573803210
0.744420930 0.167226550 0.612843610
0.792099410 0.015093330 0.935026800
0.676556030 0.121834470 0.173594870
0.662579270 0.078531650 0.932712620
0.527437410 0.396061370 0.041489890
0.503619950 0.261408080 0.071200820
0.730853060 0.205438460 0.995032670
0.753592300 0.339062580 0.968136730
0.759034800 0.424339020 0.731112140
0.773403260 0.434175420 0.870750350
0.534562730 0.482766530 0.893451510
0.519384260 0.473133310 0.756240710
0.529387150 0.686692210 0.622484730
0.565947980 0.577800580 0.705623580
0.680431050 0.467160770 0.517735740
0.750917760 0.484135550 0.064795790
0.766265370 0.534348300 0.978153440
0.791190080 0.438118740 0.985858570
0.553505060 0.497849080 0.005710420
0.620263600 0.570404170 0.988543060
0.622823980 0.517911830 0.076313590
0.582650580 0.598859880 0.144661820
0.634152850 0.577995960 0.270762130
0.537852380 0.791123090 0.345099120
0.491112740 0.815341470 0.214534120
0.421980290 0.559189050 0.971224490
0.504921970 0.586274440 0.069234090
0.589650920 0.743107340 0.930114220
0.485482820 0.771148880 0.858905140
0.805904450 0.201152810 0.838378610
0.928011410 0.977952320 0.183040990
0.978914130 0.159758750 0.930389880
0.878394330 0.732850890 0.934818050
0.118639170 0.017261830 0.031985610
0.678873380 0.231286690 0.350616850
0.971940830 0.428994440 0.149675600
0.587069290 0.844617590 0.059549820
0.882775860 0.177442570 0.546397650
0.421455680 0.523893410 0.269266780
0.419787320 0.641723650 0.829241570
0.429122030 0.015225860 0.258072380
0.886733930 0.005556740 0.152986630
0.603394670 0.659850910 0.395160500
0.021771270 0.278721010 0.881826650
0.932469830 0.033102390 0.925009800
0.069794530 0.014491070 0.641010760
0.782058680 0.909383400 0.210318610
0.783850450 0.788369820 0.855524220
0.972045140 0.732350870 0.036132960
0.944034140 0.461900290 0.775550300
0.145203510 0.040563100 0.162065210
0.120995540 0.038069870 0.898325020
0.241823200 0.309629990 0.922183650
0.343981190 0.280720960 0.368695360
0.701971020 0.272729660 0.476779020
0.610322150 0.203617720 0.238310520
0.980499910 0.226280660 0.241115990
0.930138510 0.406890420 0.023681300
0.059143470 0.443784510 0.252405840
0.262977970 0.528959150 0.035581710
0.345299550 0.965255660 0.857864760
0.588933180 0.954767050 0.139609300
0.399598420 0.732452330 0.933958890
0.780098360 0.623365890 0.177494110
0.991255380 0.126504170 0.484024730
0.801469120 0.272072450 0.598294080
0.990169700 0.493950500 0.530252960
0.250696240 0.796288640 0.168195390
0.404016250 0.556996260 0.398625700
0.405149470 0.527489730 0.136232530
0.701159640 0.385808130 0.306809560
0.450552140 0.748753740 0.752837460
0.413142550 0.510088380 0.851000890
0.362760730 0.441769030 0.568684140
0.285535290 0.105155070 0.965785980
0.377911730 0.892366870 0.255431530
0.457009580 0.141085020 0.220596580
0.654704900 0.968059670 0.475798250
0.911359320 0.945329520 0.038767220
0.822048730 0.059677810 0.254944450
0.600116890 0.148444160 0.050459230
0.636174920 0.449698560 0.655318270
0.518094290 0.740613710 0.460827560
0.695139240 0.562841710 0.376040950
0.505986340 0.726700880 0.100316000
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
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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
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398 398
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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
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414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
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434 434
435 435
436 436
437 437
438 438
439 439
440 440
441 441
442 442
443 443
444 444
445 445
446 446
447 447
448 448
449 449
450 450
451 451
452 452
453 453
454 454
455 455
456 456
457 457
458 458
459 459
460 460
461 461
462 462
463 463
464 464
465 465
466 466
467 467
468 468
469 469
470 470
471 471
472 472
473 473
474 474
475 475
476 476
477 477
478 478
479 479
480 480
481 481
482 482
----------------------------------------------------------------------------------------
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)
0.028470027 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.028470027 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.028470027 0.000000000 0.000000000 0.500000000
Length of vectors
0.028470027 0.028470027 0.028470027
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
0.028470 0.000000 0.000000 1.000000
0.000000 0.028470 0.000000 1.000000
0.000000 0.000000 0.028470 1.000000
0.028470 0.028470 0.000000 1.000000
0.000000 0.028470 0.028470 1.000000
0.028470 0.000000 0.028470 1.000000
0.028470 0.028470 0.028470 1.000000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 2997. Now, NBANDS = 3000. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 3000
number of dos NEDOS = 3000 number of ions NIONS = 482
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 6590 max aug-charges IRDMAX= 4338
dimension x,y,z NGX = 120 NGY = 120 NGZ = 120
dimension x,y,z NGXF= 240 NGYF= 240 NGZF= 240
support grid NGXF= 240 NGYF= 240 NGZF= 240
ions per type = 258 170 12 42
NGX,Y,Z is equivalent to a cutoff of 11.36, 11.36, 11.36 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.72, 22.72, 22.72 a.u.
SYSTEM = Optical_BPADAODA_6_geofrom953_RPA_true
POSCAR = Optical_BPADAODA_6_geofrom953_RPA_true
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. 28.64 28.64 28.64*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= -0.705E-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 = 1514.0000 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 = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.83E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.24 75.84
Fermi-wavevector in a.u.,A,eV,Ry = 1.070372 2.022709 15.588138 1.145696
Thomas-Fermi vector in A = 2.206080
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 = T 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
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
no mixing
using additional bands 2243
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 : 5416.84
direct lattice vectors reciprocal lattice vectors
17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000
0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000
0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053
length of vectors
17.562329920 17.562329920 17.562329920 0.056940053 0.056940053 0.056940053
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02847003 0.00000000 0.00000000 0.125
0.00000000 0.02847003 0.00000000 0.125
0.00000000 0.00000000 0.02847003 0.125
0.02847003 0.02847003 0.00000000 0.125
0.00000000 0.02847003 0.02847003 0.125
0.02847003 0.00000000 0.02847003 0.125
0.02847003 0.02847003 0.02847003 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)
0.98965009 0.09401061 0.81520303
0.00741399 0.16976227 0.80218705
0.03750575 0.19540530 0.73448967
0.00561418 0.03819736 0.76197504
0.04179341 0.06358620 0.69515748
0.05472871 0.14062305 0.68015850
0.00254576 0.21241286 0.87337268
0.96323242 0.08814865 0.89461882
0.01933871 0.96372686 0.60837691
0.05032871 0.91025683 0.55862690
0.00264994 0.85503414 0.52747803
0.94141312 0.96651587 0.62236903
0.89508574 0.91105615 0.59081612
0.92427289 0.85364507 0.54422942
0.86872202 0.79909892 0.50580958
0.84661482 0.83437289 0.42900557
0.77178144 0.83201424 0.40264000
0.75266033 0.85829267 0.33056100
0.90044048 0.86913030 0.38153903
0.88284243 0.89346677 0.30807516
0.80864559 0.88447567 0.28080200
0.79312942 0.87879432 0.13945339
0.74905317 0.90788456 0.08216680
0.74927763 0.87546371 0.00793528
0.82365161 0.80241319 0.13097489
0.84046371 0.78169397 0.05070972
0.79139887 0.81204451 0.99272157
0.79773627 0.78504738 0.55583571
0.90614194 0.72199022 0.48823100
0.89770278 0.74441130 0.01380450
0.81326616 0.77915268 0.91881675
0.89716744 0.66520137 0.89422462
0.86792214 0.65211509 0.82063885
0.88182024 0.58297512 0.78390371
0.94148482 0.60769126 0.92858300
0.95766859 0.54036774 0.88976787
0.92790210 0.52755940 0.81747535
0.90826976 0.39400353 0.79584040
0.88711086 0.37590497 0.86986562
0.85314564 0.30583370 0.88532416
0.89517908 0.34143206 0.73792693
0.85769466 0.27315288 0.75328794
0.83546575 0.25488583 0.82721859
0.14588712 0.13795637 0.98774096
0.16132935 0.13892876 0.06496131
0.19931937 0.20141686 0.09532205
0.16366441 0.19570352 0.93783218
0.20712707 0.25547329 0.96639162
0.22317034 0.25908949 0.04582433
0.14165359 0.06339087 0.09626421
0.12529081 0.06071441 0.96462110
0.23491673 0.31712124 0.84316090
0.21720198 0.26116220 0.78895631
0.20458029 0.28101764 0.71305700
0.25003476 0.39020719 0.81633031
0.23278865 0.40990678 0.74159974
0.20603061 0.35710427 0.68853014
0.16085214 0.38486022 0.61724217
0.19194929 0.35769608 0.53909419
0.22915310 0.40879954 0.49004681
0.27724516 0.38472332 0.43128202
0.19178301 0.28118017 0.51446796
0.23928688 0.25590253 0.45562043
0.28850804 0.30715579 0.41952170
0.42031459 0.27646688 0.39004245
0.44801176 0.29378311 0.46253324
0.52469821 0.28534988 0.48249219
0.47124938 0.25288150 0.33348966
0.54662727 0.24315814 0.35436465
0.57401573 0.25887557 0.42714678
0.15417575 0.47194355 0.61857051
0.08095955 0.35448030 0.63650201
0.61229728 0.22330946 0.30568239
0.65781337 0.25519846 0.42546467
0.75483846 0.22846560 0.32165154
0.76901627 0.22551448 0.24320663
0.84258448 0.22423434 0.21376350
0.81781436 0.23261792 0.37036969
0.89099452 0.23185373 0.34079216
0.90428097 0.22704600 0.26316582
0.99220338 0.20668294 0.16572117
0.98544316 0.13199523 0.14189260
0.98157444 0.11543201 0.06441958
0.00963167 0.26200728 0.11273205
0.00333265 0.24718373 0.03555943
0.98395786 0.17405411 0.01028395
0.10028297 0.44291519 0.12065067
0.06149731 0.42397173 0.05411490
0.09721156 0.41762589 0.98439193
0.17523402 0.46749033 0.12041851
0.20508088 0.47677553 0.04722493
0.17028878 0.44593124 0.98239255
0.98130816 0.41846909 0.07091646
0.04479639 0.43958207 0.18351396
0.23614471 0.57441931 0.97493928
0.16931074 0.61638318 0.98259537
0.14045796 0.65414714 0.91948321
0.26716961 0.56172194 0.90411923
0.23626139 0.59716361 0.84070236
0.17602851 0.64847737 0.84804955
0.15761168 0.70340065 0.78287277
0.21025674 0.77170706 0.80153679
0.19453969 0.81699795 0.86520272
0.23925322 0.87918443 0.88526235
0.27742692 0.78925314 0.76211423
0.32334493 0.85132912 0.78196200
0.30406366 0.89761451 0.84314411
0.41068413 0.96228634 0.90203789
0.44526902 0.02892068 0.93245194
0.49515689 0.02464867 0.99436776
0.44236244 0.89252250 0.91731172
0.49946233 0.88938352 0.97236341
0.51978586 0.95284855 0.01768871
0.07262380 0.72519295 0.78335353
0.17251488 0.66859475 0.70387922
0.54275052 0.82787326 0.99817323
0.56762112 0.92534701 0.08036571
0.63718309 0.78893303 0.09194606
0.64025110 0.71335563 0.04967966
0.69105215 0.65886087 0.08727743
0.67644443 0.79791730 0.15721777
0.74793286 0.75541270 0.17447152
0.74254892 0.67558860 0.14587240
0.01347623 0.80204914 0.03295583
0.02869993 0.83816485 0.96432184
0.06582944 0.90770423 0.96484579
0.03723002 0.83494171 0.10055021
0.07499387 0.90419336 0.10215406
0.08788194 0.94282197 0.03361616
0.92181108 0.30319843 0.54336171
0.97408880 0.26303887 0.49966540
0.02392844 0.30220721 0.45192966
0.92415654 0.38069564 0.55244444
0.97931474 0.41880260 0.51060183
0.02377165 0.38165398 0.45517133
0.95473337 0.18115837 0.50650607
0.86125770 0.25204778 0.56838053
0.98662221 0.53960991 0.46573439
0.91931825 0.53654404 0.42436336
0.91639479 0.57210909 0.35461564
0.04913334 0.58147827 0.44282855
0.04561403 0.61627943 0.37175206
0.98088301 0.60970363 0.32646033
0.97202675 0.65232118 0.25229196
0.04505399 0.69230300 0.23045439
0.09183869 0.66165621 0.17376028
0.15805149 0.69852843 0.15204436
0.06776101 0.76038636 0.26541786
0.13406855 0.79833626 0.24381738
0.17834884 0.76644773 0.18655053
0.29935940 0.74794935 0.20861062
0.29784057 0.75511260 0.28793168
0.32777108 0.69862134 0.33391727
0.33580312 0.68836424 0.17059648
0.36452624 0.63190322 0.21771596
0.35995146 0.63701768 0.29680438
0.90791814 0.70765569 0.27113177
0.94433911 0.60177086 0.18662787
0.39862881 0.55732541 0.19905561
0.39610060 0.57010137 0.33037991
0.48489112 0.47405104 0.27511276
0.52884295 0.45746337 0.21092816
0.60059309 0.42521707 0.21813883
0.51063867 0.44998414 0.34679866
0.58305626 0.41981018 0.35393152
0.62952769 0.41048074 0.29038399
0.76322841 0.40076485 0.26186899
0.82784983 0.42139858 0.30246017
0.89677578 0.43153893 0.26599060
0.76736862 0.39047237 0.18355558
0.83616035 0.40182904 0.14702919
0.90149669 0.42152447 0.18749743
0.38346586 0.56510883 0.73046670
0.38881106 0.63734823 0.69840064
0.37373356 0.64568388 0.62008132
0.37040028 0.50001649 0.69038847
0.36411881 0.50696682 0.61142975
0.36003347 0.57955274 0.57704546
0.42103568 0.68617565 0.75956730
0.40546183 0.56636954 0.81058765
0.39242880 0.37766251 0.60722770
0.46205106 0.38238250 0.64428284
0.49047988 0.31994487 0.68393880
0.35274270 0.30954267 0.60604021
0.38440779 0.24615484 0.64043293
0.45315290 0.24987059 0.68042762
0.48085721 0.17840134 0.72130350
0.42094702 0.16833781 0.78411659
0.42276624 0.21379636 0.85027545
0.37479008 0.19873518 0.91184472
0.35879044 0.11947172 0.77484714
0.30726087 0.10741319 0.83393327
0.32277541 0.13890990 0.90537362
0.31442234 0.06954815 0.02893425
0.29047543 0.99430271 0.03718135
0.30640845 0.95060975 0.10097839
0.35671478 0.10564915 0.08566642
0.37296221 0.06118323 0.14851344
0.34916211 0.98610670 0.15724143
0.56083985 0.18502829 0.75665349
0.48364450 0.11278454 0.66284082
0.42366182 0.08092119 0.21196303
0.38372934 0.95600345 0.22756626
0.48638156 0.00312195 0.31370345
0.47473296 0.95393370 0.37536482
0.53306820 0.94242570 0.42764276
0.55673760 0.03867576 0.30359443
0.61464565 0.02914396 0.35667508
0.60169275 0.98176771 0.41933648
0.71089325 0.02198141 0.49093618
0.78109769 0.01802024 0.45470840
0.84002753 0.06478007 0.47809912
0.69772314 0.07489503 0.54851808
0.75606489 0.12342264 0.57101549
0.82722063 0.11927891 0.53467124
0.77723319 0.06911069 0.12169558
0.80717675 0.03838798 0.05443541
0.76834570 0.04195411 0.98556891
0.70518607 0.10165980 0.12245805
0.66706057 0.10584533 0.05281859
0.69626097 0.07521756 0.98502201
0.87468700 0.99128552 0.07544998
0.82818850 0.04777194 0.18687757
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position of ions in cartesian coordinates (Angst):
17.38056139 1.65104535 14.31686456
0.13020694 2.98142099 14.08827363
0.65868836 3.43177235 12.89934991
0.09859808 0.67083464 13.38205704
0.73398965 1.11672182 12.20858501
0.96116366 2.46966840 11.94516797
0.04470948 3.73046473 15.33845915
16.91660555 1.54809567 15.71159087
0.33963281 16.92528907 10.68451601
0.88388941 15.98623076 9.81078992
0.04653912 15.01639166 9.26374319
16.53340780 16.97427058 10.93025024
15.71979107 16.00026868 10.37610762
16.23238543 14.99199635 9.55793663
15.25678272 14.03403887 8.88319472
14.86852878 14.65353197 7.53433736
13.55428028 14.61210858 7.07129652
13.21846903 15.07361904 5.80542134
15.81383278 15.26395307 6.70071432
15.50477002 15.69135819 5.41051760
14.20170064 15.53345352 4.93153737
13.92920054 15.43367578 2.44912644
13.15511890 15.94456817 1.44304045
13.15906094 15.37518251 0.13936201
14.46524131 14.09224517 2.30022423
14.76050096 13.72836740 0.89058083
13.89880805 14.26139359 17.43450373
14.01010756 13.78726109 9.76177012
15.91396370 12.67983044 8.57447390
15.76575239 13.07359685 0.24243918
14.28284861 13.68373642 16.13656290
15.75635057 11.68248592 15.70466780
15.24273497 11.45266036 14.41233023
15.48681799 10.23840139 13.76717558
16.53466702 10.67247440 16.30808100
16.81889173 9.49011653 15.62639689
16.29612281 9.26517224 14.35677180
15.95133318 6.91961998 13.97681167
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2.56211773 2.42283528 17.34703262
2.83331927 2.43991272 1.14087196
3.50051254 3.53734935 1.67407729
2.87432836 3.43700978 16.47051815
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3.91939114 4.55021510 0.80478200
2.48776708 1.11329137 1.69062382
2.20039854 1.06628650 16.94099401
4.12568512 5.56938784 14.80786990
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5.06687338 5.39437132 7.36777850
7.38170350 4.85540256 6.85005419
7.86813034 5.15951590 8.12316136
9.21492307 5.01140874 8.47368702
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10.08105363 4.54645817 7.50169267
2.70768539 8.28842833 10.86353938
1.42183833 6.22549998 11.17845829
10.75336684 3.92183441 5.36849498
11.55273543 4.48187955 7.47215090
13.25672207 4.01238824 5.64895046
13.50571745 3.96055970 4.27127507
14.79774662 3.93807746 3.75418511
14.36272560 4.08531266 6.50455469
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17.23873416 2.02725504 1.13135792
0.16915457 4.60145829 1.97983745
0.05852910 4.34112222 0.62450644
17.28059256 3.05679570 0.18061012
1.76120260 7.77862269 2.11890687
1.08003605 7.44593140 0.95038373
1.70726149 7.33448366 17.28821585
3.07751767 8.21021941 2.11482960
3.60169807 8.37328916 0.82937980
2.99066774 7.83159156 17.25310207
17.23405766 7.34929222 1.24545827
0.78672898 7.72008534 3.22293271
4.14725131 10.08814143 17.12220529
2.97349107 10.82512476 17.25666407
2.46676903 11.48834789 16.14826749
4.69212084 9.86514603 15.87844020
4.14930048 10.48758434 14.76469221
3.09147077 11.38877352 14.89372599
2.76802832 12.35335428 13.74906987
3.69259824 13.55297399 14.07685355
3.41657022 14.34838754 15.19497562
4.20184398 15.44052702 15.54726946
4.87226310 13.86112404 13.38450154
5.67869034 14.95132288 13.73307463
5.34006631 15.76420217 14.80757503
7.21257018 16.89999018 15.84188702
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8.77172222 15.61964680 17.07696701
9.12865076 16.73424060 0.31065496
1.27544314 12.73607784 13.75751314
3.02976324 11.74208158 12.36175909
9.53196370 14.53938332 17.53024758
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1.15611834 15.94140116 16.94494009
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0.41748556 6.70273311 7.99386907
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0.86289593 10.21211322 7.77710109
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1.61290137 11.62022465 3.05163536
2.77575241 12.26778675 2.67025321
1.19004121 13.35415612 4.66135602
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6.40193009 11.09769283 3.82359952
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15.94515792 12.42808270 4.76170560
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7.00085068 9.78793272 3.49588030
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8.51581782 8.32544076 4.83162106
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8.61396947 5.61897736 12.01155885
6.19498367 5.43629049 10.64347811
6.75109643 4.32305251 11.24749441
7.95842073 4.38830974 11.94989435
8.44497297 3.13314319 12.66777004
7.39281044 2.95640416 13.77091425
7.42476019 3.75476221 14.93281798
6.58218704 3.49025280 16.01411781
6.30119608 2.09820176 13.60812111
5.39621677 1.88642588 14.64581122
5.66868824 2.43958149 15.90047022
5.52198887 1.22142756 0.50815284
5.10142534 17.46227223 0.65299114
5.38124629 16.69492205 1.77341580
6.26474265 1.85544523 1.50450193
6.55008538 1.07452007 2.60824203
6.13210017 17.31833120 2.76152587
9.84965448 3.24952787 13.28859823
8.49392427 1.98075930 11.64102917
7.44048866 1.42116464 3.72256466
6.73918127 16.78964799 3.99659374
8.54199342 0.05482872 5.50936349
8.33741687 16.75329836 6.59228081
9.36191960 16.55119107 7.51040324
9.77760941 0.67923646 5.33182554
10.79460969 0.51183584 6.26404543
10.56712659 17.24212843 7.36452561
12.48494179 0.38604477 8.62198316
13.71789533 0.31647740 7.98573894
14.75284062 1.13768896 8.39653448
12.25364398 1.31533123 9.63325549
13.27826104 2.16758912 10.02836242
14.52792162 2.09481557 9.39007272
13.65002571 1.21374474 2.13725793
14.17590439 0.67418237 0.95601263
13.49394068 0.73681192 17.30888636
12.38471042 1.78538295 2.15064868
11.71513781 1.85889061 0.92761750
12.22796487 1.32099560 17.29928152
15.36154167 17.40928335 1.32507744
14.54491967 0.83898657 3.28200554
10.79909862 3.94144486 0.59827271
9.79967033 4.89071549 0.81682010
10.06084694 6.23510657 0.53790624
12.04503687 4.32838373 0.10196812
12.27509355 5.66079468 17.40768307
11.31755476 6.64099696 0.05633416
11.70308636 8.05569268 17.18381183
11.52713869 8.08321672 15.67386295
12.61225499 7.80393159 14.84936126
12.48231271 7.72190287 13.47115988
10.27344650 8.27440674 15.08818892
10.11919357 8.20103905 13.70663489
11.23746860 7.96117486 12.90654660
10.90586178 9.04328344 10.80461319
10.21492442 10.14546822 11.34026847
9.86817589 11.22496721 10.52686512
11.37460142 9.04458832 9.47586048
11.04139660 10.13939780 8.70641248
10.25077704 11.18069521 9.19810732
13.13513016 8.42414756 0.04544042
10.75840337 9.03347119 0.25736962
11.38364901 10.45040927 7.30079683
9.88854204 12.06753281 8.08351422
10.27500252 11.94909772 5.60189431
10.52965999 11.03360490 4.58092758
10.03926881 11.26340922 3.30542087
9.59816262 13.14593608 5.29269281
9.11221347 13.37477921 4.01446025
9.33149321 12.42784350 3.01797171
9.65346429 12.24129415 0.62631993
8.90027532 10.98032307 0.37871250
8.02024189 10.71900228 16.96912570
9.47505946 13.18919632 17.00538857
8.39288433 12.98184087 16.01612220
7.74699663 11.69667734 15.88388418
0.84119942 4.49014772 12.76038147
17.45932984 17.17686049 13.55888670
1.40945425 2.71870838 10.98478373
0.48404187 14.29998348 8.56383903
1.94176689 16.06037119 9.54696263
16.09230635 0.20949348 11.52418558
14.64841027 16.06585836 10.55556425
12.18163720 15.07752069 5.47849348
12.75924449 14.26523746 7.72318298
16.83269467 15.41879539 7.05916323
16.30847300 16.11924504 4.82095212
12.47455561 15.76884582 16.95963010
12.40149263 16.65766954 1.74961919
15.30608879 13.91391868 2.94246002
14.29374007 13.50518478 10.78601152
13.40788807 12.97009466 9.34067392
13.35975710 14.67111836 9.81713589
16.77162711 12.78730365 7.90017105
15.19703357 12.01674430 8.07511522
16.26834781 12.18858468 9.49026598
15.04001774 10.03325441 12.79131330
14.60008014 12.20080578 13.94705406
16.90144908 10.79025599 17.32617050
17.43159471 8.73240666 16.10942032
14.80242119 5.09391972 16.58544288
15.78892676 7.28624310 16.08581865
16.06046761 6.24428728 11.96432584
14.84169442 4.10880157 12.41960905
3.74932439 3.56183264 2.73283183
2.64665102 3.30202730 15.42576957
4.50497770 5.38468148 1.19182326
3.32855221 4.12329365 11.83908869
3.76081489 3.53728243 14.11355443
4.82870202 7.58868557 15.00383336
4.19507722 8.24221200 12.74012368
5.43653321 7.49198088 7.00045500
3.96553546 8.25193029 8.78576295
2.76156486 4.19227568 9.54971833
4.22512285 3.44347518 7.71774147
9.56631438 5.29476200 9.46407317
7.18475953 5.53145356 8.86130047
7.94800539 4.27820868 4.83983390
2.24663383 8.60575908 11.80602708
2.04674624 8.62165123 10.06014778
3.66373349 8.81369040 10.75620720
1.25242103 5.20931670 10.80237522
0.66462425 6.88623610 10.77745937
1.28618127 6.24039371 12.26572581
14.93079708 3.87161827 2.67492514
12.67566958 3.94811696 3.57940199
14.21156154 4.20648729 7.56947537
16.52005885 4.13912223 6.62133031
17.18474545 0.99674266 0.81550732
17.22971186 1.55355334 3.26020401
0.47364515 5.56688644 2.35495214
0.23038352 5.12024618 17.46076222
1.21618643 6.95262821 16.39734190
3.58996486 8.57738450 3.00514033
3.46075704 7.95614975 16.29027280
1.55467224 12.06635666 16.28137801
2.42324238 10.81819994 0.63254121
5.48613643 9.12926544 15.81825568
4.54519245 10.25493808 13.77923300
3.86533376 16.01016804 16.40743146
2.58084199 14.10898102 15.85146780
5.21370886 13.23418223 12.56481000
6.60880766 15.15576192 13.20387491
8.99773571 1.35549487 0.39928730
7.59706262 1.50825728 16.00476130
7.34912678 14.83633651 15.56849775
0.66320978 11.85095047 13.52091536
1.05688714 13.50179736 13.00061992
0.92187532 13.10623626 14.72524968
4.08015636 11.49494816 12.15588748
2.68324161 12.43347609 11.57713477
2.44295364 10.81651799 12.25396906
12.19813999 10.54648172 1.19974106
11.67426254 12.64981870 17.41940785
11.62280948 14.87240620 3.36479858
13.45497759 13.29966091 4.11372376
1.35328307 16.41084715 15.99328256
0.16531070 14.29841622 15.99171600
0.49198619 14.12722986 2.69316152
1.66102216 16.31119252 2.73343194
1.04184518 4.78706033 7.21123264
15.58824202 7.21947183 10.39728867
1.04252818 7.27890170 7.30675924
15.16799584 10.00503631 5.65410852
15.29580991 8.86833207 7.85295631
1.74674828 10.29324486 8.40688414
1.65123801 11.40295001 6.17434425
3.44698080 11.85518457 1.92075444
1.34551104 10.68222096 2.56407295
0.56679101 13.78214413 5.44641008
2.64992165 14.96062336 4.74877937
5.71506034 12.31262232 6.95184686
4.73206688 14.12902333 5.47754845
5.95341084 12.04046223 1.90732207
15.03877959 11.86084139 4.99636994
15.73643366 12.98975744 3.86548339
16.17298015 13.10302885 5.58863440
17.14029853 9.63843901 3.20490796
16.64284852 11.09278029 2.31171825
15.53469026 10.31465475 3.42233628
11.11311273 7.28976558 2.92483868
8.93017501 8.31220228 2.72013620
8.36125615 8.05318672 6.97377167
10.63899234 7.12550019 7.19793655
16.62849079 7.87372394 5.22423765
14.45227821 7.52929837 6.38830769
12.66017310 6.46257475 2.62607781
14.74644091 6.91401339 1.51734526
6.60260781 12.30526370 10.37792128
6.50286730 7.81886010 12.62963063
6.15122239 10.24392352 9.05323127
9.51961053 5.73679619 12.60516824
8.65281173 7.65743173 11.30618262
5.27643606 5.34202258 10.08137713
6.20591429 3.38175325 11.16410197
6.64569031 4.08913106 16.91767562
8.11149945 4.60473858 15.01142433
6.18379138 1.52465348 12.68692879
4.56675408 1.18835031 14.53713658
5.03707854 15.66394673 1.86497999
4.54651788 17.04692682 17.38956296
6.61541567 2.87939984 1.43861545
10.60003225 3.61742900 12.57114526
10.17189355 2.24919899 13.61691369
9.87568045 3.90487131 14.16836576
7.52606989 1.76466748 11.17050748
8.87572090 1.04612038 12.08138035
9.16687429 2.26448805 10.81661055
9.25258602 15.86297587 8.35283045
7.39278498 16.23218276 6.71626489
9.94648315 1.30940236 4.46433935
11.75742421 1.00294216 6.10839103
15.72713336 1.05686589 7.93163045
13.87265880 17.21124929 7.14492957
11.25904779 1.39024510 10.07732128
13.07376597 2.93688784 10.76296167
13.91111117 0.26507404 16.42124915
11.88190021 2.13969716 3.04873038
11.63643574 1.37919875 16.38060675
9.26302981 6.95576045 0.72865914
8.84473972 4.59093494 1.25045229
12.83548256 3.60797801 17.47509203
13.23483660 5.95472889 17.00273666
13.33041958 7.45238187 12.84003261
13.58276321 7.62513197 15.29240492
9.38816703 8.47850507 15.69109019
9.12159773 8.30932329 13.28134885
9.29727178 12.05991515 10.93228220
9.93936514 10.14752441 12.39239411
11.94995459 8.20443157 9.09264588
13.18786544 8.50254826 1.13796504
13.45740523 9.38440114 17.17865343
13.89514121 7.69438586 17.31397346
9.72083848 8.74338979 0.10028828
10.89327398 10.01762622 17.36111936
10.93824022 9.09573843 1.34024444
10.23270171 10.51737479 2.54059861
11.13720157 10.15095574 4.75521386
9.44594095 13.89396471 6.06074460
8.62508397 14.31929589 3.76771899
7.41095707 9.82066258 17.05696492
8.86760622 10.29634514 1.21591193
10.35564399 13.05069627 16.33497279
8.52620946 13.54317105 15.08437544
14.15355983 3.53271201 14.72388175
16.29804255 17.17512129 3.21462626
17.19201291 2.80573588 16.33981403
15.42665102 12.87056911 16.41758301
2.08358024 0.30315795 0.56174184
11.92259827 4.06193316 6.15764880
17.06954552 7.53414189 2.62865227
10.31030456 14.83345277 1.04583359
15.50360090 3.11630496 9.59601580
7.40174370 9.20078891 4.72895203
7.37244341 11.27016246 14.56341404
7.53638267 0.26740158 4.53235228
15.57311383 0.09758930 2.68680167
10.59701627 11.58851938 6.93993907
0.38235423 4.89499033 15.48693056
16.37634279 0.58135509 16.24532729
1.22575456 0.25449695 11.25764245
13.73477255 15.97089129 3.69368482
13.76624021 13.84561088 15.02499861
17.07137745 12.86178760 0.63457896
16.57943902 8.11204528 13.62047024
2.55011195 0.71238254 2.84624269
2.12496359 0.66859562 15.77668038
4.24697882 5.43782404 16.19569351
6.04111115 4.93011411 6.47514955
12.32824665 4.78976827 8.37335045
10.71867896 3.57600158 4.18528798
17.21986291 3.97401561 4.23455857
16.33539938 7.14594380 0.41589880
1.03869713 7.79388998 4.43283464
4.61850587 9.28975511 0.62489773
6.06426462 16.95213836 15.06610394
10.34303881 16.76793393 2.45186459
7.01787929 12.86356947 16.40249416
13.70034477 10.94775742 3.11721012
17.40875402 2.22170797 8.50060200
14.07566511 4.77822613 10.50743802
17.38968695 8.67492165 9.31247742
4.40281008 13.98468381 2.95390293
7.09546668 9.78215208 7.00079606
7.11536866 9.26394867 2.39256064
12.31399692 6.77568966 5.38829072
7.91274533 13.14986021 13.22157985
7.25574577 8.95834042 14.94555839
6.37092362 7.75849345 9.98741849
5.01466497 1.84676803 16.96145201
6.63701048 15.67204138 4.48597280
8.02615302 2.47778167 3.87418992
11.49814345 17.00138331 8.35612584
16.00559305 16.60218891 0.68084271
14.43709101 1.04808139 4.47741854
10.53945081 2.60702531 0.88618164
11.17271383 7.89775448 11.50891566
9.09894285 13.00690232 8.09320564
12.20826467 9.88481180 6.60415523
8.88629904 12.76256061 1.76178269
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 98385
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 98154
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 98154
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 98154
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 98296
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 98296
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 98296
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 98512
maximum and minimum number of plane-waves per node : 98512 98154
maximum number of plane-waves: 98512
maximum index in each direction:
IXMAX= 28 IYMAX= 28 IZMAX= 28
IXMIN= -29 IYMIN= -29 IZMIN= -29
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 120
NGY is ok and might be reduce to 120
NGZ is ok and might be reduce to 120
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 10430293. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 176651. kBytes
fftplans : 123807. kBytes
grid : 319795. kBytes
one-center: 1480. kBytes
wavefun : 9778560. kBytes
initial charge density was supplied:
number of electron 1514.0000023 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 6358
Maximum index for augmentation-charges 1027 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.101
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 48008
total energy-change (2. order) : 0.4436160E+04 (-0.4782077E+05)
number of electron 1514.0000023 magnetization
augmentation part 1514.0000023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.81849817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.63207305
PAW double counting = 139828.10708451 -140107.24414972
entropy T*S EENTRO = -0.01877409
eigenvalues EBANDS = -5029.26359064
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4436.16041261 eV
energy without entropy = 4436.17918670 energy(sigma->0) = 4436.16979966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 57928
total energy-change (2. order) :-0.7389939E+04 (-0.6967128E+04)
number of electron 1514.0000023 magnetization
augmentation part 1514.0000023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.81849817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.63207305
PAW double counting = 139828.10708451 -140107.24414972
entropy T*S EENTRO = -0.00069041
eigenvalues EBANDS = -12419.22023631
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2953.77814938 eV
energy without entropy = -2953.77745896 energy(sigma->0) = -2953.77780417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 56672
total energy-change (2. order) :-0.3416769E+03 (-0.3351925E+03)
number of electron 1514.0000023 magnetization
augmentation part 1514.0000023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.81849817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.63207305
PAW double counting = 139828.10708451 -140107.24414972
entropy T*S EENTRO = -0.00177167
eigenvalues EBANDS = -12760.89602595
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3295.45502028 eV
energy without entropy = -3295.45324861 energy(sigma->0) = -3295.45413444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 56552
total energy-change (2. order) :-0.2934565E+01 (-0.2933317E+01)
number of electron 1514.0000023 magnetization
augmentation part 1514.0000023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.81849817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.63207305
PAW double counting = 139828.10708451 -140107.24414972
entropy T*S EENTRO = -0.00178993
eigenvalues EBANDS = -12763.83057312
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.38958571 eV
energy without entropy = -3298.38779578 energy(sigma->0) = -3298.38869075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 56264
total energy-change (2. order) :-0.2354094E-01 (-0.2354039E-01)
number of electron 1514.0000023 magnetization
augmentation part 1514.0000023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.81849817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.63207305
PAW double counting = 139828.10708451 -140107.24414972
entropy T*S EENTRO = -0.00179001
eigenvalues EBANDS = -12763.85411399
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.41312666 eV
energy without entropy = -3298.41133665 energy(sigma->0) = -3298.41223165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 56824
total energy-change (2. order) :-0.2944663E-03 (-0.2944634E-03)
number of electron 1514.0000023 magnetization
augmentation part 1514.0000023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.81849817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.63207305
PAW double counting = 139828.10708451 -140107.24414972
entropy T*S EENTRO = -0.00179001
eigenvalues EBANDS = -12763.85440846
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.41342112 eV
energy without entropy = -3298.41163112 energy(sigma->0) = -3298.41252612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 51016
total energy-change (2. order) :-0.4695437E-05 (-0.4695426E-05)
number of electron 1514.0000023 magnetization
augmentation part 1514.0000023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.81849817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.63207305
PAW double counting = 139828.10708451 -140107.24414972
entropy T*S EENTRO = -0.00179001
eigenvalues EBANDS = -12763.85441315
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.41342582 eV
energy without entropy = -3298.41163581 energy(sigma->0) = -3298.41253081
--------------------------------------------------------------------------------------------------------
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 -54.9542 2 -54.7259 3 -54.6603 4 -54.8365 5 -56.1164
6 -54.6842 7 -57.0416 8 -57.1099 9 -55.6124 10 -54.1334
11 -54.1623 12 -54.0573 13 -53.9902 14 -54.1307 15 -54.4091
16 -54.3769 17 -54.1635 18 -54.2678 19 -54.2430 20 -54.5047
21 -55.8441 22 -55.9408 23 -53.9801 24 -54.4791 25 -54.8154
26 -54.4328 27 -54.3392 28 -53.5802 29 -53.4830 30 -56.3392
31 -56.4435 32 -55.2821 33 -54.0259 34 -54.1280 35 -54.1620
36 -54.1502 37 -55.3851 38 -55.4205 39 -53.7561 40 -53.9724
41 -53.8967 42 -53.9284 43 -53.8708 44 -54.8681 45 -54.7561
46 -54.8026 47 -54.6146 48 -56.3132 49 -54.6967 50 -57.1925
51 -57.1499 52 -55.9603 53 -54.4255 54 -54.3715 55 -54.3704
56 -54.3127 57 -54.5272 58 -54.7812 59 -54.6311 60 -54.3904
61 -54.4204 62 -54.5138 63 -54.4940 64 -55.8175 65 -55.8567
66 -54.1485 67 -54.3722 68 -54.2118 69 -54.4911 70 -54.3806
71 -53.7489 72 -53.6799 73 -56.7014 74 -56.6655 75 -54.8471
76 -53.7056 77 -53.7661 78 -53.7580 79 -53.6575 80 -55.2173
81 -55.4308 82 -54.1741 83 -54.2315 84 -54.1370 85 -54.1013
86 -55.4310 87 -55.1603 88 -54.8805 89 -54.7816 90 -54.9842
91 -56.2502 92 -54.6429 93 -57.1408 94 -57.2755 95 -55.7151
96 -54.4166 97 -54.3137 98 -54.2945 99 -54.3724 100 -54.5568
101 -54.6931 102 -54.4972 103 -54.1427 104 -54.3162 105 -54.2952
106 -54.3076 107 -55.7240 108 -56.1165 109 -54.4543 110 -54.6401
111 -54.5512 112 -54.9352 113 -54.7427 114 -53.6651 115 -53.8378
116 -56.0337 117 -57.1951 118 -55.5982 119 -55.0687 120 -53.8418
121 -54.3261 122 -54.4968 123 -55.1138 124 -55.5177 125 -54.2186
126 -54.1023 127 -54.0595 128 -54.1830 129 -55.4162 130 -54.9426
131 -54.9285 132 -54.8714 133 -54.7240 134 -56.1614 135 -54.6869
136 -57.1864 137 -56.9645 138 -55.5144 139 -54.0959 140 -53.9645
141 -54.1903 142 -54.0512 143 -54.1468 144 -54.1487 145 -54.3622
146 -54.2842 147 -54.2840 148 -54.3477 149 -54.4182 150 -55.6596
151 -56.0063 152 -54.5939 153 -54.7479 154 -54.7326 155 -54.9599
156 -54.8131 157 -53.1624 158 -52.9386 159 -57.1795 160 -57.1372
161 -55.2207 162 -54.0568 163 -54.0126 164 -54.0289 165 -53.9736
166 -55.4740 167 -55.3378 168 -53.8313 169 -53.8395 170 -53.9081
171 -53.7846 172 -55.0682 173 -55.2792 174 -55.2888 175 -55.3056
176 -55.0344 177 -56.5910 178 -55.0050 179 -57.7651 180 -57.5385
181 -55.8358 182 -54.4756 183 -54.3288 184 -54.2890 185 -54.2949
186 -54.5299 187 -54.6963 188 -54.5535 189 -54.3863 190 -54.4583
191 -54.3370 192 -54.3399 193 -55.8753 194 -56.1744 195 -54.4848
196 -54.5788 197 -54.7589 198 -54.8484 199 -54.7435 200 -53.7850
201 -53.8619 202 -56.9203 203 -56.9561 204 -54.9738 205 -54.0530
206 -53.9015 207 -53.9177 208 -53.9022 209 -55.4001 210 -55.3094
211 -53.9003 212 -53.9452 213 -54.0575 214 -54.0271 215 -55.2120
216 -54.7145 217 -54.7079 218 -54.5764 219 -54.4685 220 -55.8814
221 -54.6467 222 -56.7005 223 -56.7258 224 -55.6236 225 -54.1373
226 -54.1673 227 -54.0525 228 -53.9133 229 -54.1433 230 -54.3153
231 -54.1936 232 -53.9058 233 -54.0908 234 -54.0727 235 -54.2742
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241 -54.9780 242 -54.7792 243 -53.3686 244 -53.6291 245 -57.0880
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251 -53.9937 252 -55.5466 253 -56.4121 254 -54.6067 255 -54.5090
256 -55.2307 257 -55.7720 258 -57.0136 259 -37.8275 260 -37.9775
261 -38.0139 262 -37.5209 263 -37.5422 264 -37.5589 265 -37.2817
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281 -37.4519 282 -37.5257 283 -37.3701 284 -37.1581 285 -37.5010
286 -37.2066 287 -37.8396 288 -38.1400 289 -37.9067 290 -37.7078
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306 -37.1571 307 -37.2269 308 -36.9942 309 -37.0514 310 -37.2892
311 -37.5912 312 -37.6158 313 -37.8429 314 -37.3074 315 -37.8727
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396 -37.1765 397 -37.4343 398 -37.1778 399 -37.5879 400 -37.4550
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431 -70.6985 432 -70.2206 433 -70.7805 434 -71.0055 435 -70.5176
436 -70.6138 437 -71.1002 438 -70.4053 439 -69.9315 440 -70.5230
441 -75.8097 442 -75.7447 443 -77.2722 444 -77.3739 445 -75.1189
446 -77.0538 447 -76.7505 448 -75.8634 449 -75.9235 450 -77.6494
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461 -74.3825 462 -75.9228 463 -75.7113 464 -77.1724 465 -76.8564
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476 -75.1822 477 -75.3197 478 -77.0627 479 -77.3030 480 -75.7278
481 -75.8180 482 -76.9697
E-fermi : 0.5041 XC(G=0): -7.3957 alpha+bet : -6.4132
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2265 2.00000
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5416.84
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.453E+02 -.408E+02 0.900E+02 0.432E-11 -.384E-12 0.378E-11 -.446E+02 0.357E+02 -.870E+02 -.836E+00 0.516E+01 -.309E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
17.38056 1.65105 14.31686 0.081132 0.042463 -0.014599
0.13021 2.98142 14.08827 0.049403 0.078831 0.064463
0.65869 3.43177 12.89935 0.030510 -0.014187 -0.084700
0.09860 0.67083 13.38206 0.080321 -0.033865 -0.129217
0.73399 1.11672 12.20859 -0.044490 0.007329 -0.012391
0.96116 2.46967 11.94517 0.073648 0.067203 -0.014092
0.04471 3.73046 15.33846 -0.012192 -0.146785 -0.078668
16.91661 1.54810 15.71159 -0.471428 -0.700828 0.460069
0.33963 16.92529 10.68452 0.054399 -0.030760 0.064455
0.88389 15.98623 9.81079 -0.039402 -0.034298 0.045217
0.04654 15.01639 9.26374 0.005966 0.014925 0.026281
16.53341 16.97427 10.93025 0.016521 -0.047497 0.024141
15.71979 16.00027 10.37611 -0.041040 0.029952 -0.042086
16.23239 14.99200 9.55794 -0.035913 -0.044340 -0.027649
15.25678 14.03404 8.88319 0.041480 0.002318 -0.007831
14.86853 14.65353 7.53434 -0.062458 0.059323 -0.003004
13.55428 14.61211 7.07130 -0.129013 0.026100 -0.034052
13.21847 15.07362 5.80542 -0.088030 -0.129221 -0.057683
15.81383 15.26395 6.70071 0.085224 -0.031648 -0.030466
15.50477 15.69136 5.41052 -0.067719 -0.100978 -0.067225
14.20170 15.53345 4.93154 -0.025184 -0.036003 0.022442
13.92920 15.43368 2.44913 -0.531622 -0.078995 0.084434
13.15512 15.94457 1.44304 -0.186264 -0.201801 0.355511
13.15906 15.37518 0.13936 -0.499106 -0.356656 0.191562
14.46524 14.09225 2.30022 0.060741 -0.136695 0.106121
14.76050 13.72837 0.89058 -0.133462 0.171791 0.294562
13.89881 14.26139 17.43450 0.153215 -0.118793 -0.298714
14.01011 13.78726 9.76177 0.063720 -0.015547 -0.065684
15.91396 12.67983 8.57447 0.017660 -0.017467 0.058839
15.76575 13.07360 0.24244 0.013819 -0.220499 -0.232751
14.28285 13.68374 16.13656 -0.078595 0.009480 -0.156562
15.75635 11.68249 15.70467 0.016337 0.011713 0.059699
15.24273 11.45266 14.41233 -0.068417 -0.095809 -0.065310
15.48682 10.23840 13.76718 0.059428 0.078100 -0.033117
16.53467 10.67247 16.30808 -0.132504 0.107394 -0.043824
16.81889 9.49012 15.62640 0.070917 0.070400 0.049576
16.29612 9.26517 14.35677 -0.131284 0.096050 -0.040260
15.95133 6.91962 13.97681 -0.040951 -0.008076 0.005834
15.57973 6.60177 15.27687 0.019256 -0.036145 0.005925
14.98323 5.37115 15.54835 0.018331 -0.080621 0.012014
15.72143 5.99634 12.95972 0.015414 -0.061522 -0.026379
15.06312 4.79720 13.22949 0.012661 -0.003656 0.062158
14.67273 4.47639 14.52789 0.036478 -0.019218 0.031547
2.56212 2.42284 17.34703 -0.002302 0.082839 -0.094409
2.83332 2.43991 1.14087 -0.048674 -0.035049 -0.011014
3.50051 3.53735 1.67408 -0.002810 0.157080 0.036744
2.87433 3.43701 16.47052 -0.011959 0.023769 0.063815
3.63763 4.48671 16.97209 0.186933 0.098266 0.212206
3.91939 4.55022 0.80478 -0.100605 -0.061984 -0.197878
2.48777 1.11329 1.69062 0.013060 -0.166720 0.217966
2.20040 1.06629 16.94099 -0.000290 -0.126652 -0.133321
4.12569 5.56939 14.80787 -0.038789 0.006761 -0.067480
3.81457 4.58662 13.85591 0.052325 -0.014982 -0.043954
3.59291 4.93532 12.52294 0.056287 0.062082 0.044022
4.39119 6.85295 14.33666 0.022043 -0.067892 0.037022
4.08831 7.19892 13.02422 0.031134 -0.022871 -0.047822
3.61838 6.27158 12.09219 -0.062016 0.042260 -0.086758
2.82494 6.75904 10.84021 0.095236 -0.077466 0.058477
3.37108 6.28198 9.46775 0.001150 0.019812 0.000897
4.02446 7.17947 8.60636 0.074839 0.033849 0.000367
4.86907 6.75664 7.57432 0.042929 0.035095 0.063639
3.36816 4.93818 9.03526 0.084915 -0.006446 0.116756
4.20244 4.49424 8.00176 0.078625 -0.051196 0.071660
5.06687 5.39437 7.36778 0.028322 0.027939 -0.036824
7.38170 4.85540 6.85005 -0.075625 -0.043028 -0.047140
7.86813 5.15952 8.12316 -0.102111 -0.053395 -0.089766
9.21492 5.01141 8.47369 -0.081550 0.004260 -0.093544
8.27624 4.44119 5.85686 0.010193 -0.018266 -0.083045
9.60005 4.27042 6.22347 -0.035131 0.015135 -0.153072
10.08105 4.54646 7.50169 -0.010466 -0.032154 -0.153398
2.70769 8.28843 10.86354 0.030734 0.016800 0.006822
1.42184 6.22550 11.17846 0.011372 0.013330 -0.049874
10.75337 3.92183 5.36849 0.023993 -0.185640 -0.539622
11.55274 4.48188 7.47215 0.258994 0.014474 0.242932
13.25672 4.01239 5.64895 -0.083147 0.012059 -0.079931
13.50572 3.96056 4.27128 0.002929 -0.002280 0.005190
14.79775 3.93808 3.75419 -0.050634 0.036690 -0.037644
14.36273 4.08531 6.50455 0.115604 0.015266 0.087510
15.64794 4.07189 5.98510 0.043045 -0.042290 0.034614
15.88128 3.98746 4.62180 0.081234 -0.100714 -0.012719
17.42540 3.62983 2.91045 0.012571 -0.127804 -0.022254
17.30668 2.31814 2.49196 -0.119182 0.030316 0.023949
17.23873 2.02726 1.13136 -0.075376 0.014689 0.001427
0.16915 4.60146 1.97984 -0.025937 0.053686 0.056371
0.05853 4.34112 0.62451 -0.092717 -0.011206 0.047128
17.28059 3.05680 0.18061 0.108190 0.001315 -0.137681
1.76120 7.77862 2.11891 -0.008192 -0.038133 -0.034185
1.08004 7.44593 0.95038 0.082241 -0.026329 0.089347
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8.36126 8.05319 6.97377 -0.034573 0.051788 0.079802
10.63899 7.12550 7.19794 -0.012599 0.032927 -0.025657
16.62849 7.87372 5.22424 0.079376 -0.114759 0.123845
14.45228 7.52930 6.38831 -0.019847 -0.023366 0.022573
12.66017 6.46257 2.62608 -0.022784 0.038290 0.084461
14.74644 6.91401 1.51735 -0.042469 -0.121209 -0.050386
6.60261 12.30526 10.37792 0.001278 -0.024215 0.109886
6.50287 7.81886 12.62963 -0.009278 0.119686 -0.004876
6.15122 10.24392 9.05323 0.182417 -0.008148 0.146548
9.51961 5.73680 12.60517 0.117002 -0.038789 -0.132945
8.65281 7.65743 11.30618 0.125217 0.023273 -0.016664
5.27644 5.34202 10.08138 -0.036481 0.047536 0.102832
6.20591 3.38175 11.16410 0.013827 0.031740 0.072433
6.64569 4.08913 16.91768 0.099038 -0.042721 0.170016
8.11150 4.60474 15.01142 0.029471 -0.213712 0.020024
6.18379 1.52465 12.68693 -0.058187 0.035965 0.054640
4.56675 1.18835 14.53714 0.073220 -0.015793 0.066963
5.03708 15.66395 1.86498 0.060406 0.063096 -0.004359
4.54652 17.04693 17.38956 -0.021502 0.014226 -0.005087
6.61542 2.87940 1.43862 0.037563 0.150935 -0.055197
10.60003 3.61743 12.57115 -0.097992 -0.023654 -0.063288
10.17189 2.24920 13.61691 -0.011008 0.040248 0.047159
9.87568 3.90487 14.16837 0.051127 0.054767 -0.045136
7.52607 1.76467 11.17051 0.006156 -0.012187 0.037565
8.87572 1.04612 12.08138 -0.062253 0.063314 0.084835
9.16687 2.26449 10.81661 0.039357 0.008331 0.075910
9.25259 15.86298 8.35283 -0.084345 0.074389 -0.062666
7.39278 16.23218 6.71626 -0.066452 -0.007064 -0.019680
9.94648 1.30940 4.46434 0.018317 -0.010080 -0.002182
11.75742 1.00294 6.10839 -0.022520 -0.032676 0.079984
15.72713 1.05687 7.93163 0.029892 0.024423 -0.168013
13.87266 17.21125 7.14493 -0.005468 -0.153059 0.043775
11.25905 1.39025 10.07732 0.080140 -0.083291 0.097382
13.07377 2.93689 10.76296 0.045649 0.008936 0.062160
13.91111 0.26507 16.42125 0.061724 0.039272 -0.056195
11.88190 2.13970 3.04873 0.107180 0.112673 0.014131
11.63644 1.37920 16.38061 0.056250 0.088125 0.087450
9.26303 6.95576 0.72866 0.039393 -0.049585 -0.027248
8.84474 4.59093 1.25045 0.021080 -0.059954 -0.005541
12.83548 3.60798 17.47509 0.005282 0.028973 0.014572
13.23484 5.95473 17.00274 0.004340 -0.052621 -0.017484
13.33042 7.45238 12.84003 -0.025162 0.099319 -0.032263
13.58276 7.62513 15.29240 0.099620 0.025043 -0.048582
9.38817 8.47851 15.69109 0.041420 -0.079258 -0.045673
9.12160 8.30932 13.28135 0.124372 0.016611 -0.023707
9.29727 12.05992 10.93228 0.032911 0.064929 -0.036888
9.93937 10.14752 12.39239 0.024827 0.017943 -0.014822
11.94995 8.20443 9.09265 0.081132 -0.072770 -0.005708
13.18787 8.50255 1.13797 -0.003322 0.101420 -0.013760
13.45741 9.38440 17.17865 -0.141120 0.050896 -0.031208
13.89514 7.69439 17.31397 -0.038734 0.022164 -0.053840
9.72084 8.74339 0.10029 -0.035442 -0.037465 -0.028928
10.89327 10.01763 17.36112 -0.009586 -0.035386 0.048558
10.93824 9.09574 1.34024 -0.068043 -0.051622 -0.074656
10.23270 10.51737 2.54060 -0.017333 0.074899 0.153830
11.13720 10.15096 4.75521 -0.118684 -0.053101 0.061856
9.44594 13.89396 6.06074 -0.085111 0.075250 0.084199
8.62508 14.31930 3.76772 -0.061105 -0.092350 0.083784
7.41096 9.82066 17.05696 0.003161 0.147524 -0.013540
8.86761 10.29635 1.21591 0.048922 -0.115891 0.093438
10.35564 13.05070 16.33497 0.191590 -0.083346 0.208763
8.52621 13.54317 15.08438 0.197771 -0.173053 0.174546
14.15356 3.53271 14.72388 0.092201 0.088904 0.072916
16.29804 17.17512 3.21463 -0.201796 0.065200 -0.140389
17.19201 2.80574 16.33981 0.026902 0.093789 0.127104
15.42665 12.87057 16.41758 -0.072385 0.073520 0.100116
2.08358 0.30316 0.56174 0.019737 0.136949 -0.247658
11.92260 4.06193 6.15765 -0.001610 -0.058971 -0.056985
17.06955 7.53414 2.62865 0.068778 -0.062978 0.023499
10.31030 14.83345 1.04583 -0.328923 -0.222231 -0.352445
15.50360 3.11630 9.59602 -0.009203 0.049712 -0.083427
7.40174 9.20079 4.72895 0.108344 -0.092779 -0.000266
7.37244 11.27016 14.56341 0.129752 -0.061070 0.067326
7.53638 0.26740 4.53235 0.085729 -0.029863 -0.006979
15.57311 0.09759 2.68680 -0.174915 0.139991 -0.044564
10.59702 11.58852 6.93994 -0.045805 0.048002 0.016585
0.38235 4.89499 15.48693 0.147696 0.281950 0.035258
16.37634 0.58136 16.24533 0.386582 0.799621 -0.465891
1.22575 0.25450 11.25764 -0.009287 0.006559 -0.055144
13.73477 15.97089 3.69368 -0.186427 0.282753 -0.130317
13.76624 13.84561 15.02500 -0.060522 -0.072523 0.164931
17.07138 12.86179 0.63458 -0.193549 0.009326 0.048544
16.57944 8.11205 13.62047 -0.120420 -0.179299 -0.019669
2.55011 0.71238 2.84624 0.012732 0.142431 -0.134953
2.12496 0.66860 15.77668 0.063039 0.119302 0.228767
4.24698 5.43782 16.19569 0.024474 -0.033141 -0.115250
6.04111 4.93011 6.47515 0.105759 0.013317 -0.023294
12.32825 4.78977 8.37335 -0.284885 -0.021591 -0.238886
10.71868 3.57600 4.18529 0.021671 0.217723 0.419961
17.21986 3.97402 4.23456 0.072269 0.001143 0.121192
16.33540 7.14594 0.41590 0.690873 0.321381 0.651952
1.03870 7.79389 4.43283 -0.178258 -0.048856 -0.880138
4.61851 9.28976 0.62490 -0.102429 0.062187 0.034406
6.06426 16.95214 15.06610 0.347042 -0.094401 0.215730
10.34304 16.76793 2.45186 -0.116284 0.126653 0.020868
7.01788 12.86357 16.40249 -0.544338 -0.091152 -0.131594
13.70034 10.94776 3.11721 0.171603 -0.216797 0.199255
17.40875 2.22171 8.50060 0.151919 -0.081351 -0.017979
14.07567 4.77823 10.50744 0.234195 -0.108249 -0.013229
17.38969 8.67492 9.31248 -0.024660 0.036530 0.062627
4.40281 13.98468 2.95390 -0.029062 0.019001 0.069291
7.09547 9.78215 7.00080 -0.032196 -0.110856 0.089297
7.11537 9.26395 2.39256 -0.021278 0.102723 0.128536
12.31400 6.77569 5.38829 0.093299 -0.031739 0.143730
7.91275 13.14986 13.22158 0.012231 0.146403 -0.133148
7.25575 8.95834 14.94556 0.112592 -0.348445 0.210687
6.37092 7.75849 9.98742 0.248614 0.145212 0.227447
5.01466 1.84677 16.96145 -0.127191 0.032758 -0.114366
6.63701 15.67204 4.48597 0.039363 -0.059007 -0.031075
8.02615 2.47778 3.87419 0.110135 0.176936 0.082529
11.49814 17.00138 8.35613 -0.035022 0.011794 -0.060469
16.00559 16.60219 0.68084 0.098024 -0.150298 -0.198003
14.43709 1.04808 4.47742 -0.026888 0.149549 0.302546
10.53945 2.60703 0.88618 0.003965 0.079172 0.022469
11.17271 7.89775 11.50892 0.003948 0.058403 -0.026474
9.09894 13.00690 8.09321 0.072067 -0.055219 0.094756
12.20826 9.88481 6.60416 0.192734 -0.072430 -0.178416
8.88630 12.76256 1.76178 -0.106185 0.049632 -0.164192
-----------------------------------------------------------------------------------
total drift: -0.062534 0.053013 -0.039666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -3298.4134258170 eV
energy without entropy= -3298.4116358111 energy(sigma->0) = -3298.41253081
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
--------------------------------------------------------------------------------------
284.962 0.000 0.721 0.002 0.782 -0.002
0.721 -0.002 288.196 0.000 1.597 -0.000
0.782 0.002 1.597 0.000 296.514 0.000
--------------------------------------------------------------------------------------
sumrule: sum of plasma frequencies squared should yield (valence only): 385.392
Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m)<u_m| d/dk_a u_n> <u_m| d/dk_b u_n>^*)
--------------------------------------------------------------------------------------
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
0.20886 0.76572 1.45606 0.31049 -1.04961 -0.66371 0.47991
0.41772 0.20216 0.34972 0.08396 -0.25256 -0.15339 0.11437
0.62657 0.09174 0.12300 0.04674 -0.08191 -0.04780 0.03769
0.83543 0.17913 0.13272 0.07165 -0.10346 -0.05888 0.05394
1.04429 0.18582 0.11964 0.07533 -0.07508 -0.03409 0.02891
1.25315 0.09520 0.14905 0.09973 -0.04350 -0.01215 0.01267
1.46200 0.10244 0.19629 0.18945 -0.02548 0.03531 -0.01884
1.67086 0.19554 0.30407 0.56920 -0.06059 0.18001 -0.12529
1.87972 0.25908 0.36078 0.43948 -0.00659 0.09270 0.02364
2.08858 0.42673 0.63781 0.57738 -0.00428 0.08160 0.06234
2.29744 0.76834 0.87898 0.89478 -0.04969 -0.01395 0.05012
2.50629 1.05964 0.83916 0.98355 -0.20988 -0.18820 0.08390
2.71515 1.25104 0.96405 1.10746 -0.28011 -0.22099 0.20041
2.92401 1.58455 1.47970 1.46410 0.15968 -0.29321 -0.03880
3.13287 1.71281 1.73808 2.01585 0.05346 -0.42001 0.09448
3.34172 1.44500 1.67477 2.19311 -0.22312 -0.18732 0.16743
3.55058 1.45313 1.67029 2.30607 -0.09996 -0.00233 -0.00011
3.75944 1.64222 1.96687 2.69031 0.04410 -0.09817 -0.12236
3.96830 1.99297 2.44787 3.27995 0.20108 0.04667 -0.01332
4.17716 2.14996 2.53734 3.44013 0.01365 0.31526 0.09684
4.38601 2.70445 2.59864 3.31989 0.14978 0.13421 0.15207
4.59487 2.54768 2.81483 3.17505 0.33114 0.09543 0.12572
4.80373 2.66708 2.73609 3.29353 0.32723 0.25142 0.19453
5.01259 2.70269 2.51955 3.31177 0.21293 0.32374 0.21798
5.22144 2.10553 2.09038 2.68091 0.24133 0.26215 0.11368
5.43030 1.60467 1.61590 2.07989 0.12177 0.09441 -0.08686
5.63916 1.25607 1.16770 1.48805 0.00156 0.06004 -0.06519
5.84802 0.93615 0.97079 1.21219 -0.00078 0.02631 0.01653
6.05687 0.76046 0.88591 1.04632 -0.00679 0.02608 0.04386
6.26573 0.67269 0.85068 0.99339 -0.00606 0.06085 0.02908
6.47459 0.66890 0.82080 1.03470 -0.00046 0.08929 0.00359
6.68345 0.68550 0.83223 0.99033 0.00769 0.07092 0.01323
6.89231 0.68488 0.82573 0.91225 -0.00991 0.04441 0.02443
7.10116 0.68103 0.81189 0.87136 -0.00965 0.05150 0.02360
7.31002 0.69619 0.81958 0.91364 -0.01460 0.05319 -0.00048
7.51888 0.70467 0.85359 0.94780 -0.01631 0.06277 -0.01066
7.72774 0.67926 0.83858 0.89815 0.00748 0.05176 -0.00228
7.93659 0.68417 0.83085 0.83416 0.01426 0.04198 -0.00296
8.14545 0.71891 0.83361 0.82644 0.01216 0.02591 -0.00961
8.35431 0.77055 0.85091 0.84134 -0.00120 0.02335 -0.00830
8.56317 0.82907 0.91999 0.88833 -0.00763 0.01654 -0.00790
8.77203 0.89607 0.97087 0.93502 0.00182 0.01135 -0.00624
8.98088 0.96879 1.03280 0.98410 0.00904 0.01604 -0.00599
9.18974 1.05865 1.10502 1.07251 0.00594 0.02260 -0.00745
9.39860 1.16721 1.18338 1.16896 0.00170 0.02599 -0.00789
9.60746 1.26592 1.26777 1.25623 -0.00690 0.02000 -0.00370
9.81631 1.38252 1.36692 1.34620 -0.01553 0.01929 -0.01610
10.02517 1.50638 1.46561 1.46864 -0.01639 0.03573 -0.03520
10.23403 1.61107 1.57357 1.60152 -0.00512 0.03583 -0.01915
10.44289 1.70723 1.70474 1.72414 0.01119 0.04483 -0.00387
10.65175 1.79884 1.83119 1.86945 0.00963 0.06555 -0.01784
10.86060 1.91173 1.94724 1.97862 0.00068 0.05809 -0.02052
11.06946 2.03119 2.03955 2.09293 -0.00884 0.03145 -0.03495
11.27832 2.14783 2.12435 2.19568 -0.01644 0.03801 -0.05337
11.48718 2.24613 2.18627 2.26279 -0.02822 0.04217 -0.04186
11.69603 2.29415 2.25594 2.33032 -0.00447 0.04190 -0.03043
11.90489 2.33718 2.31398 2.40197 0.01140 0.05585 -0.02288
12.11375 2.39178 2.39436 2.46660 0.01426 0.03654 0.00080
12.32261 2.42866 2.46114 2.48936 0.02060 0.02279 0.03042
12.53147 2.44539 2.47544 2.50443 0.01151 0.02210 0.03456
12.74032 2.44987 2.48348 2.53339 0.00508 0.01269 0.03228
12.94918 2.45426 2.47639 2.54491 0.00038 -0.01765 0.04699
13.15804 2.47552 2.47932 2.53225 -0.01670 -0.04820 0.02313
13.36690 2.62607 2.56056 2.56664 -0.04376 -0.06254 0.03855
13.57575 2.72412 2.64249 2.59271 -0.03709 -0.05259 0.04141
13.78461 2.58285 2.51790 2.54776 -0.05176 -0.03957 0.04129
13.99347 2.51365 2.44583 2.48965 -0.03488 -0.03408 0.04450
14.20233 2.41110 2.40008 2.39032 0.00456 -0.02003 0.02464
14.41119 2.34141 2.34565 2.32219 0.00168 -0.02427 0.02295
14.62004 2.22101 2.23264 2.22811 0.00199 -0.02325 0.01302
14.82890 2.09329 2.09609 2.15185 -0.00408 -0.01695 0.00698
15.03776 1.98177 2.02927 2.08847 0.02018 -0.00747 0.00358
15.24662 1.91094 1.96348 2.04169 0.02222 -0.00284 -0.00007
15.45547 1.83222 1.88792 2.00188 0.01520 0.00319 0.00757
15.66433 1.73823 1.81580 1.93541 0.01867 -0.00352 0.02324
15.87319 1.64690 1.74507 1.86763 0.02992 -0.00579 0.02401
16.08205 1.56973 1.65129 1.78706 0.03078 0.00489 0.02296
16.29090 1.49444 1.56618 1.70896 0.02707 0.02283 0.01716
16.49976 1.43820 1.50190 1.64377 0.02664 0.03182 0.01464
16.70862 1.37477 1.45525 1.58818 0.03011 0.03989 0.00671
16.91748 1.31497 1.39651 1.52621 0.02509 0.03861 0.00066
17.12634 1.26167 1.33292 1.46326 0.01879 0.04021 -0.00133
17.33519 1.22128 1.27204 1.40281 0.01040 0.03819 -0.00116
17.54405 1.17718 1.21780 1.33876 0.01019 0.03484 0.00329
17.75291 1.13432 1.16441 1.27535 0.00573 0.03212 0.00346
17.96177 1.08384 1.11239 1.22172 0.00564 0.02682 0.00627
18.17062 1.04401 1.06971 1.16576 0.00413 0.02260 0.00556
18.37948 1.00323 1.03128 1.10725 0.00492 0.01993 0.00409
18.58834 0.96363 0.98767 1.05224 0.00370 0.01419 0.00034
18.79720 0.92010 0.93956 1.00292 0.00427 0.01323 -0.00571
19.00606 0.88885 0.90284 0.96124 0.00719 0.01153 -0.00863
19.21491 0.85276 0.86475 0.93177 0.00836 0.01314 -0.00968
19.42377 0.82451 0.82557 0.89282 0.00886 0.01336 -0.00449
19.63263 0.79668 0.79330 0.85447 0.01011 0.01617 -0.00163
19.84149 0.76870 0.76308 0.81456 0.00792 0.01620 -0.00294
20.05034 0.74024 0.73327 0.78212 0.00564 0.01225 -0.00443
20.25920 0.71140 0.71170 0.75211 0.00162 0.01503 -0.00572
20.46806 0.68919 0.68929 0.72081 -0.00147 0.01315 -0.00636
20.67692 0.66955 0.67132 0.69336 -0.00108 0.01098 -0.00355
20.88578 0.64590 0.64914 0.66588 0.00177 0.00903 -0.00095
21.09463 0.62554 0.63057 0.64515 0.00280 0.00730 0.00093
21.30349 0.60651 0.61186 0.62607 0.00088 0.00682 0.00155
21.51235 0.58935 0.59628 0.60477 0.00100 0.00496 0.00100
21.72121 0.57230 0.58445 0.58358 -0.00199 0.00566 0.00020
21.93006 0.55646 0.57127 0.56419 -0.00275 0.00912 0.00008
22.13892 0.54338 0.55447 0.54599 -0.00391 0.00980 0.00114
22.34778 0.53089 0.53731 0.52812 -0.00424 0.00738 0.00121
22.55664 0.51772 0.52329 0.51352 -0.00234 0.00437 -0.00098
22.76550 0.50427 0.51148 0.49792 -0.00050 0.00208 -0.00267
22.97435 0.49507 0.50043 0.48302 0.00081 0.00009 -0.00334
23.18321 0.48559 0.48888 0.47045 0.00123 -0.00214 -0.00376
23.39207 0.46893 0.47611 0.45868 0.00155 -0.00325 -0.00541
23.60093 0.45809 0.46351 0.44642 0.00089 -0.00216 -0.00561
23.80978 0.44757 0.45334 0.43180 -0.00059 -0.00218 -0.00403
24.01864 0.44003 0.44024 0.42320 0.00009 -0.00301 -0.00353
24.22750 0.43072 0.42874 0.41485 -0.00014 -0.00380 -0.00221
24.43636 0.42249 0.41685 0.40499 -0.00146 -0.00295 -0.00236
24.64522 0.41262 0.40824 0.39588 -0.00281 -0.00348 -0.00217
24.85407 0.40447 0.39913 0.38585 -0.00241 -0.00451 -0.00141
25.06293 0.39597 0.38913 0.37674 -0.00216 -0.00555 -0.00226
25.27179 0.38970 0.38199 0.36713 -0.00193 -0.00746 -0.00226
25.48065 0.38240 0.37263 0.35631 -0.00020 -0.00764 -0.00216
25.68950 0.37247 0.36436 0.34820 -0.00134 -0.00905 -0.00040
25.89836 0.36343 0.35490 0.33881 -0.00279 -0.00995 0.00085
26.10722 0.35423 0.34664 0.32855 -0.00375 -0.00978 0.00086
26.31608 0.34879 0.33926 0.31930 -0.00423 -0.00995 0.00049
26.52493 0.34152 0.33200 0.30968 -0.00414 -0.01009 -0.00049
26.73379 0.33426 0.32507 0.30163 -0.00289 -0.00885 -0.00098
26.94265 0.32789 0.31824 0.29347 -0.00282 -0.00832 -0.00096
27.15151 0.31914 0.30961 0.28530 -0.00269 -0.00776 -0.00153
27.36037 0.31293 0.30207 0.27833 -0.00285 -0.00816 -0.00248
27.56922 0.30548 0.29468 0.27075 -0.00358 -0.00853 -0.00195
27.77808 0.29784 0.28885 0.26304 -0.00357 -0.00779 -0.00199
27.98694 0.29154 0.28346 0.25536 -0.00385 -0.00814 -0.00265
28.19580 0.28621 0.27769 0.24915 -0.00279 -0.00834 -0.00250
28.40465 0.27936 0.27336 0.24193 -0.00214 -0.00805 -0.00206
28.61351 0.27450 0.26745 0.23614 -0.00196 -0.00789 -0.00201
28.82237 0.26827 0.26206 0.23045 -0.00294 -0.00853 -0.00134
29.03123 0.26465 0.25737 0.22589 -0.00361 -0.00930 -0.00164
29.24009 0.26010 0.25016 0.22030 -0.00306 -0.00866 -0.00180
29.44894 0.25337 0.24382 0.21492 -0.00216 -0.00825 -0.00239
29.65780 0.24700 0.23880 0.20867 -0.00264 -0.00760 -0.00169
29.86666 0.23934 0.23126 0.20203 -0.00278 -0.00761 -0.00123
30.07552 0.23278 0.22364 0.19534 -0.00315 -0.00693 -0.00163
30.28437 0.22560 0.21775 0.18922 -0.00443 -0.00689 -0.00179
30.49323 0.21787 0.20984 0.18333 -0.00398 -0.00628 -0.00096
30.70209 0.21094 0.20304 0.17757 -0.00387 -0.00537 -0.00125
30.91095 0.20428 0.19642 0.17260 -0.00377 -0.00497 -0.00164
31.11981 0.19725 0.18985 0.16665 -0.00294 -0.00489 -0.00124
31.32866 0.19177 0.18460 0.16091 -0.00294 -0.00544 -0.00132
31.53752 0.18665 0.17888 0.15510 -0.00265 -0.00542 -0.00162
31.74638 0.18156 0.17368 0.14977 -0.00214 -0.00523 -0.00154
31.95524 0.17587 0.16822 0.14475 -0.00123 -0.00485 -0.00193
32.16409 0.16997 0.16223 0.13974 -0.00111 -0.00385 -0.00159
32.37295 0.16331 0.15556 0.13488 -0.00134 -0.00350 -0.00154
32.58181 0.15724 0.14974 0.13049 -0.00072 -0.00320 -0.00168
32.79067 0.15129 0.14391 0.12647 -0.00109 -0.00293 -0.00152
32.99953 0.14546 0.13783 0.12132 -0.00138 -0.00309 -0.00091
33.20838 0.13975 0.13149 0.11629 -0.00135 -0.00277 -0.00085
33.41724 0.13273 0.12484 0.11115 -0.00013 -0.00228 -0.00049
33.62610 0.12564 0.11849 0.10685 -0.00013 -0.00241 -0.00023
33.83496 0.11877 0.11154 0.10242 -0.00045 -0.00195 -0.00052
34.04381 0.11214 0.10532 0.09763 -0.00071 -0.00198 -0.00066
34.25267 0.10544 0.09952 0.09299 -0.00047 -0.00166 -0.00024
34.46153 0.09963 0.09430 0.08864 -0.00054 -0.00130 -0.00031
34.67039 0.09379 0.08944 0.08425 -0.00067 -0.00122 -0.00032
34.87925 0.08852 0.08433 0.08015 -0.00036 -0.00126 -0.00032
35.08810 0.08360 0.07945 0.07616 -0.00002 -0.00109 -0.00033
35.29696 0.07855 0.07509 0.07276 0.00031 -0.00081 -0.00022
35.50582 0.07398 0.07086 0.06947 0.00015 -0.00053 -0.00022
35.71468 0.06981 0.06751 0.06612 -0.00011 -0.00029 -0.00035
35.92353 0.06568 0.06356 0.06281 -0.00006 -0.00007 -0.00059
36.13239 0.06173 0.05995 0.05973 -0.00008 -0.00005 -0.00045
36.34125 0.05862 0.05714 0.05702 0.00018 0.00014 -0.00051
36.55011 0.05579 0.05497 0.05436 0.00010 -0.00011 -0.00058
36.75897 0.05316 0.05280 0.05237 0.00009 -0.00017 -0.00062
36.96782 0.05096 0.05069 0.05058 -0.00013 -0.00014 -0.00039
37.17668 0.04869 0.04839 0.04861 -0.00016 0.00002 -0.00036
37.38554 0.04662 0.04638 0.04674 -0.00018 0.00005 -0.00026
37.59440 0.04475 0.04465 0.04520 -0.00014 0.00009 -0.00012
37.80325 0.04321 0.04306 0.04394 -0.00001 -0.00001 -0.00023
38.01211 0.04180 0.04135 0.04254 0.00005 -0.00012 -0.00020
38.22097 0.04000 0.03987 0.04110 0.00019 0.00003 -0.00001
38.42983 0.03848 0.03834 0.03980 0.00016 -0.00009 -0.00003
38.63868 0.03715 0.03693 0.03844 0.00022 -0.00006 -0.00014
38.84754 0.03540 0.03531 0.03681 0.00030 -0.00015 -0.00023
39.05640 0.03371 0.03356 0.03530 0.00009 0.00002 -0.00030
39.26526 0.03193 0.03199 0.03374 -0.00002 0.00006 -0.00015
39.47412 0.03015 0.03056 0.03229 0.00008 -0.00000 -0.00004
39.68297 0.02859 0.02925 0.03061 0.00022 0.00007 0.00006
39.89183 0.02699 0.02780 0.02917 0.00027 0.00014 0.00011
40.10069 0.02564 0.02641 0.02770 0.00036 -0.00001 0.00006
40.30955 0.02444 0.02521 0.02654 0.00035 -0.00000 0.00002
40.51840 0.02345 0.02433 0.02549 0.00043 0.00004 0.00007
40.72726 0.02210 0.02315 0.02442 0.00040 0.00015 0.00008
40.93612 0.02081 0.02167 0.02303 0.00029 0.00012 0.00010
41.14498 0.01966 0.02041 0.02192 0.00026 0.00022 0.00014
41.35384 0.01863 0.01950 0.02104 0.00015 0.00025 0.00013
41.56269 0.01788 0.01881 0.02034 0.00005 0.00033 0.00010
41.77155 0.01719 0.01801 0.01940 0.00009 0.00031 0.00006
41.98041 0.01645 0.01734 0.01847 0.00004 0.00037 -0.00002
42.18927 0.01571 0.01657 0.01744 -0.00000 0.00033 0.00010
42.39812 0.01461 0.01564 0.01642 0.00003 0.00028 0.00014
42.60698 0.01353 0.01476 0.01538 0.00002 0.00021 0.00009
42.81584 0.01244 0.01379 0.01413 -0.00000 0.00026 0.00006
43.02470 0.01152 0.01276 0.01281 -0.00003 0.00019 0.00013
43.23356 0.01064 0.01183 0.01175 -0.00002 0.00016 0.00023
43.44241 0.00997 0.01112 0.01096 -0.00001 0.00013 0.00018
43.65127 0.00942 0.01040 0.01037 0.00000 0.00004 0.00015
43.86013 0.00894 0.00977 0.00979 0.00004 0.00001 0.00013
44.06899 0.00851 0.00929 0.00932 0.00007 0.00003 0.00007
44.27784 0.00806 0.00880 0.00872 0.00008 0.00003 0.00004
44.48670 0.00771 0.00835 0.00825 0.00003 0.00001 0.00001
44.69556 0.00735 0.00792 0.00792 -0.00002 0.00003 0.00005
44.90442 0.00706 0.00761 0.00759 -0.00007 0.00005 0.00009
45.11328 0.00675 0.00733 0.00732 -0.00011 0.00005 0.00010
45.32213 0.00647 0.00691 0.00691 -0.00009 0.00002 0.00008
45.53099 0.00614 0.00651 0.00655 -0.00009 -0.00002 0.00007
45.73985 0.00579 0.00609 0.00612 -0.00002 0.00001 0.00006
45.94871 0.00548 0.00576 0.00577 0.00001 0.00001 0.00004
46.15756 0.00522 0.00536 0.00537 0.00001 0.00002 0.00002
46.36642 0.00497 0.00505 0.00501 0.00005 0.00003 -0.00002
46.57528 0.00476 0.00476 0.00476 0.00006 0.00002 -0.00009
46.78414 0.00460 0.00463 0.00457 0.00005 0.00003 -0.00006
46.99300 0.00453 0.00455 0.00445 0.00005 0.00005 -0.00006
47.20185 0.00444 0.00444 0.00438 0.00005 0.00005 -0.00009
47.41071 0.00437 0.00433 0.00428 0.00004 0.00003 -0.00005
47.61957 0.00434 0.00424 0.00421 0.00001 0.00000 -0.00002
47.82843 0.00426 0.00412 0.00407 0.00001 -0.00002 -0.00003
48.03728 0.00415 0.00393 0.00393 -0.00000 -0.00002 -0.00002
48.24614 0.00401 0.00381 0.00382 -0.00002 -0.00003 -0.00004
48.45500 0.00386 0.00364 0.00363 -0.00004 -0.00001 -0.00001
48.66386 0.00365 0.00346 0.00353 -0.00001 -0.00001 -0.00000
48.87271 0.00352 0.00334 0.00342 -0.00001 0.00000 0.00002
49.08157 0.00341 0.00323 0.00332 -0.00002 0.00002 0.00006
49.29043 0.00334 0.00316 0.00322 -0.00003 0.00002 0.00007
49.49929 0.00324 0.00308 0.00313 -0.00001 0.00000 0.00006
49.70815 0.00314 0.00302 0.00307 0.00001 0.00003 0.00008
49.91700 0.00303 0.00290 0.00296 0.00001 -0.00001 0.00007
50.12586 0.00287 0.00277 0.00287 -0.00002 -0.00001 0.00005
50.33472 0.00270 0.00259 0.00267 -0.00005 -0.00001 0.00006
50.54358 0.00249 0.00236 0.00245 -0.00005 -0.00005 0.00007
50.75243 0.00215 0.00206 0.00213 -0.00006 -0.00004 0.00007
50.96129 0.00189 0.00179 0.00187 -0.00004 -0.00000 0.00006
51.17015 0.00160 0.00150 0.00157 -0.00004 -0.00000 0.00004
51.37901 0.00130 0.00121 0.00128 -0.00004 0.00001 0.00003
51.58787 0.00105 0.00098 0.00103 -0.00002 0.00001 0.00002
51.79672 0.00085 0.00081 0.00084 -0.00000 0.00000 0.00002
52.00558 0.00073 0.00071 0.00074 0.00000 -0.00001 0.00001
52.21444 0.00067 0.00066 0.00068 0.00000 -0.00000 0.00001
52.42330 0.00063 0.00063 0.00064 0.00000 0.00000 0.00000
52.63215 0.00061 0.00061 0.00062 0.00000 0.00000 0.00000
52.84101 0.00060 0.00060 0.00061 0.00000 0.00000 0.00000
53.04987 0.00058 0.00058 0.00059 0.00000 0.00000 0.00000
53.25873 0.00057 0.00057 0.00058 0.00000 0.00000 0.00000
53.46759 0.00056 0.00056 0.00057 0.00000 0.00000 0.00000
53.67644 0.00055 0.00055 0.00056 0.00000 0.00000 0.00000
53.88530 0.00054 0.00054 0.00055 0.00000 0.00000 0.00000
54.09416 0.00053 0.00053 0.00054 0.00000 0.00000 0.00000
54.30302 0.00052 0.00052 0.00053 0.00000 0.00000 0.00000
54.51187 0.00051 0.00051 0.00052 0.00000 0.00000 0.00000
54.72073 0.00050 0.00050 0.00051 0.00000 0.00000 0.00000
54.92959 0.00049 0.00049 0.00050 0.00000 0.00000 0.00000
55.13845 0.00048 0.00048 0.00049 0.00000 0.00000 0.00000
55.34731 0.00047 0.00048 0.00048 0.00000 0.00000 0.00000
55.55616 0.00047 0.00047 0.00048 0.00000 0.00000 0.00000
55.76502 0.00046 0.00046 0.00047 0.00000 0.00000 0.00000
55.97388 0.00045 0.00045 0.00046 0.00000 0.00000 0.00000
56.18274 0.00044 0.00045 0.00045 0.00000 0.00000 0.00000
56.39159 0.00044 0.00044 0.00045 0.00000 0.00000 0.00000
56.60045 0.00043 0.00043 0.00044 0.00000 0.00000 0.00000
56.80931 0.00043 0.00043 0.00043 0.00000 0.00000 0.00000
57.01817 0.00042 0.00042 0.00043 0.00000 0.00000 0.00000
57.22703 0.00041 0.00042 0.00042 0.00000 0.00000 0.00000
57.43588 0.00041 0.00041 0.00042 0.00000 0.00000 0.00000
57.64474 0.00040 0.00040 0.00041 0.00000 0.00000 0.00000
57.85360 0.00040 0.00040 0.00040 0.00000 0.00000 0.00000
58.06246 0.00039 0.00039 0.00040 0.00000 0.00000 0.00000
58.27131 0.00038 0.00039 0.00039 0.00000 0.00000 0.00000
58.48017 0.00038 0.00038 0.00039 0.00000 0.00000 0.00000
58.68903 0.00037 0.00038 0.00038 0.00000 0.00000 0.00000
58.89789 0.00037 0.00037 0.00038 0.00000 0.00000 0.00000
59.10674 0.00036 0.00037 0.00037 0.00000 0.00000 0.00000
59.31560 0.00036 0.00036 0.00037 0.00000 0.00000 0.00000
59.52446 0.00035 0.00036 0.00036 0.00000 0.00000 0.00000
59.73332 0.00035 0.00035 0.00036 0.00000 0.00000 0.00000
59.94218 0.00035 0.00035 0.00035 0.00000 0.00000 0.00000
60.15103 0.00034 0.00034 0.00035 0.00000 0.00000 0.00000
60.35989 0.00034 0.00034 0.00034 0.00000 0.00000 0.00000
60.56875 0.00033 0.00033 0.00034 0.00000 0.00000 0.00000
60.77761 0.00033 0.00033 0.00034 0.00000 0.00000 0.00000
60.98646 0.00032 0.00033 0.00033 0.00000 0.00000 0.00000
61.19532 0.00032 0.00032 0.00033 0.00000 0.00000 0.00000
61.40418 0.00032 0.00032 0.00032 0.00000 0.00000 0.00000
61.61304 0.00031 0.00031 0.00032 0.00000 0.00000 0.00000
61.82190 0.00031 0.00031 0.00032 0.00000 0.00000 0.00000
62.03075 0.00030 0.00031 0.00031 0.00000 0.00000 0.00000
62.23961 0.00030 0.00030 0.00031 0.00000 0.00000 0.00000
62.44847 0.00030 0.00030 0.00030 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 4.22362 5.03932 4.14667 -1.12629 -0.68093 0.55864
0.20886 3.53119 3.70324 3.87233 -0.15794 -0.06665 0.11597
0.41772 3.29138 3.22272 3.78965 0.20034 0.16112 -0.04762
0.62657 3.39656 3.38338 3.85630 0.10531 0.09960 -0.00298
0.83543 3.50963 3.53021 3.93249 0.02877 0.05621 0.02894
1.04429 3.38377 3.56481 3.98369 0.08166 0.09677 -0.00249
1.25315 3.47886 3.66270 4.10622 0.06961 0.10377 0.00092
1.46200 3.61553 3.76132 4.29174 0.03519 0.12621 -0.00589
1.67086 3.75855 3.84956 4.36320 0.04045 0.04200 0.05150
1.87972 3.87454 3.97889 4.24214 0.05055 -0.06244 0.16873
2.08858 4.03673 4.11276 4.47140 -0.01176 -0.10295 0.10394
2.29744 4.16743 3.98843 4.53828 -0.04410 -0.23497 0.04873
2.50629 4.11497 3.92319 4.46851 -0.04835 -0.17455 0.15910
2.71515 3.92015 4.10671 4.58680 0.26201 -0.05925 -0.07343
2.92401 4.02874 4.31096 4.87871 0.33339 -0.07051 0.00290
3.13287 3.32008 3.80744 4.54872 -0.14785 0.19433 0.09570
3.34172 3.28419 3.56919 4.26220 0.10655 0.35705 -0.04282
3.55058 3.46722 3.73102 4.37949 0.26694 0.30051 -0.15712
3.75944 3.55580 3.73715 4.14282 0.30099 0.26217 0.05163
3.96830 3.42071 3.53635 3.91179 0.14807 0.47494 0.17326
4.17716 3.33289 3.04039 3.09033 0.14533 0.19763 0.15501
4.38601 3.03137 2.92518 2.75345 0.26500 0.08331 0.03078
4.59487 2.50893 2.50868 2.39124 0.17020 0.16299 0.09081
4.80373 2.25851 1.93576 2.08316 -0.00214 0.22245 -0.01506
5.01259 1.61491 1.50608 1.43921 -0.09692 0.02517 -0.08808
5.22144 1.05541 1.20149 0.87386 -0.11930 -0.08721 -0.23556
5.43030 1.10005 1.07079 0.70403 -0.25195 -0.12544 -0.15657
5.63916 1.10261 1.21532 0.83574 -0.14230 -0.07636 -0.00836
5.84802 1.27244 1.44349 1.11862 -0.10074 -0.04830 0.01858
6.05687 1.46758 1.63314 1.33030 -0.07674 0.01041 -0.02562
6.26573 1.66129 1.74622 1.55200 -0.05188 0.02043 -0.04489
6.47459 1.81951 1.85728 1.66103 -0.04255 0.00125 -0.03943
6.68345 1.91664 1.94372 1.66727 -0.04395 -0.02945 -0.01885
6.89231 1.97378 1.98516 1.73834 -0.04511 -0.02804 -0.02678
7.10116 2.04708 2.03942 1.86301 -0.03340 -0.00747 -0.04714
7.31002 2.10569 2.11001 1.95042 -0.02572 -0.01163 -0.04527
7.51888 2.14634 2.14496 1.95758 -0.00812 -0.01748 -0.03737
7.72774 2.19972 2.16329 1.95899 0.00052 -0.03153 -0.02158
7.93659 2.28752 2.21903 2.02867 -0.01327 -0.03750 -0.02990
8.14545 2.37783 2.27913 2.12855 -0.02363 -0.03423 -0.02415
8.35431 2.44605 2.36221 2.23349 -0.02723 -0.02506 -0.01911
8.56317 2.50965 2.43447 2.31601 -0.01380 -0.02522 -0.01746
8.77203 2.56405 2.46969 2.37490 -0.00665 -0.01199 -0.01383
8.98088 2.62119 2.52029 2.46033 -0.01163 -0.00429 -0.01736
9.18974 2.67121 2.55942 2.53023 -0.01785 -0.00155 -0.01572
9.39860 2.69859 2.59387 2.56819 -0.02289 -0.00634 -0.01789
9.60746 2.71465 2.62317 2.59956 -0.02459 -0.00596 -0.01694
9.81631 2.72773 2.63828 2.63437 -0.01662 0.00526 -0.03239
10.02517 2.70752 2.64394 2.66962 -0.00137 0.01259 -0.00854
10.23403 2.67326 2.65376 2.66108 0.00895 -0.00110 0.00733
10.44289 2.62949 2.63472 2.64811 -0.00142 0.01190 -0.00552
10.65175 2.59646 2.58043 2.59744 -0.01088 -0.00688 -0.01092
10.86060 2.55725 2.51594 2.53021 -0.02066 -0.03605 -0.00876
11.06946 2.49952 2.42729 2.45511 -0.01673 -0.02723 -0.01293
11.27832 2.40068 2.33452 2.35432 -0.01265 -0.02140 0.00593
11.48718 2.28347 2.24969 2.25308 0.00664 -0.02558 0.03545
11.69603 2.15932 2.16046 2.14793 0.02224 -0.02906 0.04063
11.90489 2.05312 2.07150 2.05523 0.01001 -0.04074 0.05288
12.11375 1.95366 1.98395 1.93213 0.00033 -0.06370 0.06668
12.32261 1.82965 1.84262 1.79394 -0.00373 -0.05664 0.05724
12.53147 1.71738 1.70763 1.69611 -0.01849 -0.05938 0.03227
12.74032 1.61429 1.59040 1.58010 -0.02425 -0.07661 0.03115
12.94918 1.52746 1.48367 1.46456 -0.02745 -0.08087 0.01643
13.15804 1.49049 1.41973 1.35540 -0.03414 -0.07202 0.00756
13.36690 1.41688 1.33722 1.27021 -0.02871 -0.03675 0.02598
13.57575 1.09889 1.11030 1.10699 0.00564 -0.01047 0.00307
13.78461 0.88342 0.90701 0.94915 0.00932 0.00369 -0.00208
13.99347 0.76679 0.82568 0.81467 0.04757 0.00948 -0.01635
14.20233 0.63688 0.71523 0.69806 0.04550 0.00734 -0.02301
14.41119 0.53263 0.60108 0.62310 0.02401 0.00110 -0.02274
14.62004 0.40669 0.45473 0.54200 0.01829 0.01539 -0.01861
14.82890 0.34548 0.42065 0.50103 0.03247 0.02319 -0.01730
15.03776 0.32189 0.39316 0.46014 0.03418 0.02147 -0.01488
15.24662 0.28564 0.33422 0.41500 0.01581 0.02401 -0.00412
15.45547 0.24186 0.29562 0.35610 0.01507 0.01616 0.00479
15.66433 0.19980 0.25050 0.29697 0.01981 0.01571 0.00307
15.87319 0.18462 0.20550 0.23251 0.01700 0.02521 -0.00716
16.08205 0.17834 0.17206 0.19862 0.00350 0.03712 -0.01748
16.29090 0.17403 0.16358 0.16483 0.00143 0.03662 -0.01951
16.49976 0.17302 0.16680 0.15334 -0.00035 0.02725 -0.02173
16.70862 0.16644 0.15844 0.12942 -0.00583 0.01824 -0.02500
16.91748 0.16912 0.13761 0.10274 -0.01398 0.00785 -0.01886
17.12634 0.17498 0.12829 0.08687 -0.01896 0.00229 -0.01643
17.33519 0.17968 0.12492 0.06780 -0.01634 -0.00513 -0.01158
17.54405 0.17777 0.12724 0.05627 -0.01499 -0.01005 -0.00931
17.75291 0.17431 0.12562 0.04986 -0.01304 -0.01517 -0.01003
17.96177 0.17611 0.13253 0.05216 -0.01115 -0.01859 -0.01150
18.17062 0.18405 0.14384 0.04506 -0.01034 -0.01865 -0.01390
18.37948 0.18616 0.14677 0.04555 -0.00759 -0.02020 -0.01694
18.58834 0.18974 0.14602 0.05785 -0.00778 -0.01782 -0.01844
18.79720 0.20096 0.15423 0.07037 -0.00470 -0.01693 -0.01740
19.00606 0.21091 0.16704 0.08713 -0.00525 -0.01366 -0.01451
19.21491 0.22022 0.17525 0.09933 -0.00602 -0.01225 -0.00703
19.42377 0.23393 0.18942 0.10043 -0.00698 -0.01214 -0.00366
19.63263 0.24079 0.20371 0.10964 -0.00995 -0.01218 -0.00697
19.84149 0.25013 0.21792 0.12207 -0.01204 -0.01596 -0.00861
20.05034 0.25901 0.23531 0.13753 -0.01388 -0.01531 -0.00699
20.25920 0.27015 0.25211 0.15017 -0.01454 -0.01612 -0.00598
20.46806 0.28738 0.26507 0.16363 -0.01145 -0.01908 -0.00332
20.67692 0.29436 0.27712 0.17704 -0.00739 -0.01906 -0.00034
20.88578 0.30488 0.28825 0.19436 -0.00706 -0.01966 -0.00110
21.09463 0.31578 0.29962 0.21002 -0.00900 -0.01882 -0.00216
21.30349 0.32840 0.31294 0.22178 -0.00957 -0.01817 -0.00331
21.51235 0.33933 0.32461 0.23188 -0.01006 -0.01750 -0.00442
21.72121 0.34959 0.33535 0.24486 -0.01013 -0.01422 -0.00502
21.93006 0.36105 0.34160 0.25647 -0.00885 -0.01510 -0.00525
22.13892 0.37195 0.34626 0.26975 -0.00740 -0.01858 -0.00442
22.34778 0.37983 0.35574 0.28132 -0.00478 -0.02161 -0.00721
22.55664 0.38876 0.36726 0.29482 -0.00270 -0.02212 -0.00823
22.76550 0.39785 0.37492 0.30399 -0.00284 -0.02173 -0.00729
22.97435 0.40747 0.38292 0.31675 -0.00357 -0.02168 -0.00627
23.18321 0.41020 0.38877 0.32717 -0.00487 -0.01990 -0.00627
23.39207 0.41634 0.39398 0.33832 -0.00502 -0.01801 -0.00512
23.60093 0.42661 0.40261 0.34482 -0.00633 -0.01615 -0.00290
23.80978 0.43522 0.40722 0.35723 -0.00647 -0.01651 -0.00169
24.01864 0.44263 0.41371 0.36791 -0.00575 -0.01690 -0.00137
24.22750 0.44826 0.42103 0.37609 -0.00665 -0.01543 -0.00140
24.43636 0.45343 0.42820 0.38256 -0.00722 -0.01553 -0.00166
24.64522 0.45946 0.43641 0.38977 -0.00587 -0.01590 -0.00138
24.85407 0.46507 0.44170 0.39630 -0.00482 -0.01611 -0.00179
25.06293 0.47061 0.44882 0.40250 -0.00491 -0.01634 -0.00203
25.27179 0.47632 0.45435 0.40787 -0.00370 -0.01544 -0.00148
25.48065 0.47854 0.45878 0.41548 -0.00465 -0.01401 -0.00012
25.68950 0.48226 0.46535 0.42099 -0.00614 -0.01406 0.00028
25.89836 0.48646 0.46972 0.42619 -0.00616 -0.01208 -0.00073
26.10722 0.49280 0.47610 0.43212 -0.00538 -0.01040 -0.00206
26.31608 0.49808 0.48140 0.43852 -0.00452 -0.00961 -0.00314
26.52493 0.50131 0.48662 0.44468 -0.00286 -0.00845 -0.00321
26.73379 0.50539 0.49172 0.45203 -0.00269 -0.00667 -0.00338
26.94265 0.50884 0.49481 0.45791 -0.00326 -0.00697 -0.00313
27.15151 0.51208 0.49946 0.46439 -0.00299 -0.00668 -0.00355
27.36037 0.51674 0.50430 0.47057 -0.00347 -0.00698 -0.00284
27.56922 0.51934 0.51011 0.47591 -0.00297 -0.00622 -0.00231
27.77808 0.52382 0.51566 0.48146 -0.00255 -0.00584 -0.00241
27.98694 0.52916 0.51974 0.48807 -0.00188 -0.00557 -0.00232
28.19580 0.53243 0.52467 0.49396 -0.00089 -0.00532 -0.00142
28.40465 0.53583 0.52758 0.49930 -0.00178 -0.00457 -0.00122
28.61351 0.53995 0.53130 0.50628 -0.00240 -0.00461 -0.00099
28.82237 0.54306 0.53348 0.51140 -0.00273 -0.00453 -0.00124
29.03123 0.54671 0.53626 0.51664 -0.00198 -0.00348 -0.00126
29.24009 0.54711 0.53749 0.52058 -0.00054 -0.00221 -0.00177
29.44894 0.54808 0.54125 0.52433 -0.00164 -0.00145 -0.00094
29.65780 0.54942 0.54284 0.52759 -0.00179 -0.00144 -0.00028
29.86666 0.55169 0.54433 0.53222 -0.00181 -0.00069 -0.00111
30.07552 0.55363 0.54772 0.53613 -0.00214 -0.00064 -0.00097
30.28437 0.55573 0.55053 0.54144 -0.00153 -0.00010 -0.00074
30.49323 0.55855 0.55285 0.54558 -0.00030 0.00056 -0.00032
30.70209 0.56196 0.55719 0.55096 0.00002 0.00052 -0.00125
30.91095 0.56526 0.56032 0.55502 0.00055 0.00030 -0.00087
31.11981 0.56915 0.56493 0.55906 0.00093 -0.00025 -0.00061
31.32866 0.57340 0.56855 0.56345 0.00087 -0.00003 -0.00097
31.53752 0.57656 0.57228 0.56822 0.00114 0.00057 -0.00064
31.74638 0.57903 0.57527 0.57299 0.00178 0.00087 -0.00073
31.95524 0.58189 0.57819 0.57765 0.00149 0.00175 -0.00070
32.16409 0.58375 0.58035 0.58241 0.00074 0.00194 -0.00004
32.37295 0.58660 0.58383 0.58710 0.00100 0.00146 -0.00028
32.58181 0.59001 0.58750 0.59197 0.00088 0.00150 0.00013
32.79067 0.59256 0.59047 0.59537 0.00038 0.00135 0.00056
32.99953 0.59599 0.59370 0.59934 0.00056 0.00135 0.00052
33.20838 0.59827 0.59688 0.60338 0.00147 0.00154 0.00046
33.41724 0.60068 0.60040 0.60812 0.00120 0.00151 0.00051
33.62610 0.60426 0.60445 0.61260 0.00050 0.00139 0.00005
33.83496 0.60809 0.60874 0.61690 0.00027 0.00156 -0.00011
34.04381 0.61257 0.61391 0.62115 0.00041 0.00156 0.00015
34.25267 0.61718 0.61915 0.62586 0.00053 0.00166 0.00018
34.46153 0.62250 0.62460 0.63058 0.00030 0.00141 -0.00012
34.67039 0.62755 0.62970 0.63546 0.00075 0.00132 -0.00003
34.87925 0.63282 0.63462 0.64032 0.00090 0.00125 -0.00021
35.08810 0.63812 0.64033 0.64558 0.00080 0.00135 -0.00015
35.29696 0.64353 0.64583 0.65070 0.00049 0.00139 -0.00018
35.50582 0.64913 0.65152 0.65559 0.00003 0.00138 -0.00028
35.71468 0.65456 0.65710 0.66029 0.00010 0.00120 -0.00048
35.92353 0.66013 0.66224 0.66525 0.00021 0.00099 -0.00031
36.13239 0.66595 0.66806 0.67037 0.00021 0.00073 -0.00023
36.34125 0.67184 0.67408 0.67542 0.00030 0.00056 -0.00021
36.55011 0.67732 0.67941 0.68062 -0.00006 0.00022 -0.00015
36.75897 0.68274 0.68447 0.68569 -0.00007 0.00034 0.00001
36.96782 0.68794 0.68907 0.69022 -0.00015 0.00041 0.00014
37.17668 0.69289 0.69381 0.69459 0.00001 0.00026 0.00005
37.38554 0.69768 0.69857 0.69911 0.00000 0.00019 0.00012
37.59440 0.70250 0.70317 0.70366 0.00024 0.00000 -0.00000
37.80325 0.70722 0.70742 0.70767 0.00015 -0.00005 -0.00002
38.01211 0.71100 0.71156 0.71141 0.00014 0.00000 0.00008
38.22097 0.71522 0.71571 0.71523 0.00018 -0.00002 0.00002
38.42983 0.71913 0.71942 0.71881 0.00002 -0.00012 -0.00014
38.63868 0.72289 0.72314 0.72208 0.00009 -0.00009 -0.00024
38.84754 0.72623 0.72670 0.72538 -0.00016 -0.00002 -0.00010
39.05640 0.72985 0.73024 0.72877 -0.00028 -0.00001 -0.00008
39.26526 0.73342 0.73401 0.73213 -0.00006 -0.00010 0.00014
39.47412 0.73697 0.73761 0.73532 0.00010 -0.00017 0.00009
39.68297 0.74077 0.74115 0.73865 0.00002 -0.00005 0.00007
39.89183 0.74441 0.74459 0.74203 0.00001 -0.00027 -0.00006
40.10069 0.74804 0.74796 0.74546 -0.00010 -0.00023 -0.00013
40.30955 0.75168 0.75159 0.74892 -0.00015 -0.00016 -0.00008
40.51840 0.75499 0.75490 0.75209 -0.00017 -0.00009 -0.00007
40.72726 0.75814 0.75779 0.75501 -0.00038 -0.00016 -0.00013
40.93612 0.76150 0.76084 0.75809 -0.00043 -0.00019 -0.00009
41.14498 0.76489 0.76440 0.76139 -0.00046 -0.00020 -0.00018
41.35384 0.76825 0.76777 0.76447 -0.00051 -0.00020 -0.00016
41.56269 0.77155 0.77090 0.76737 -0.00045 -0.00027 -0.00026
41.77155 0.77457 0.77383 0.77003 -0.00041 -0.00036 -0.00027
41.98041 0.77739 0.77672 0.77267 -0.00042 -0.00041 -0.00019
42.18927 0.78007 0.77937 0.77534 -0.00042 -0.00049 -0.00012
42.39812 0.78262 0.78198 0.77796 -0.00034 -0.00056 -0.00023
42.60698 0.78540 0.78470 0.78050 -0.00037 -0.00057 -0.00023
42.81584 0.78831 0.78724 0.78305 -0.00038 -0.00059 -0.00020
43.02470 0.79125 0.78997 0.78592 -0.00034 -0.00065 -0.00017
43.23356 0.79420 0.79284 0.78896 -0.00030 -0.00064 -0.00021
43.44241 0.79717 0.79567 0.79201 -0.00029 -0.00068 -0.00032
43.65127 0.80004 0.79838 0.79485 -0.00029 -0.00070 -0.00033
43.86013 0.80278 0.80118 0.79766 -0.00025 -0.00060 -0.00036
44.06899 0.80546 0.80381 0.80027 -0.00031 -0.00059 -0.00036
44.27784 0.80807 0.80636 0.80287 -0.00034 -0.00059 -0.00037
44.48670 0.81063 0.80890 0.80555 -0.00040 -0.00057 -0.00032
44.69556 0.81307 0.81135 0.80805 -0.00038 -0.00055 -0.00026
44.90442 0.81548 0.81380 0.81049 -0.00038 -0.00055 -0.00028
45.11328 0.81779 0.81603 0.81275 -0.00030 -0.00059 -0.00034
45.32213 0.82003 0.81822 0.81497 -0.00028 -0.00060 -0.00035
45.53099 0.82222 0.82043 0.81718 -0.00021 -0.00056 -0.00033
45.73985 0.82442 0.82262 0.81938 -0.00019 -0.00054 -0.00037
45.94871 0.82662 0.82480 0.82157 -0.00021 -0.00055 -0.00037
46.15756 0.82876 0.82694 0.82370 -0.00022 -0.00053 -0.00038
46.36642 0.83087 0.82913 0.82593 -0.00022 -0.00055 -0.00040
46.57528 0.83298 0.83128 0.82810 -0.00024 -0.00054 -0.00036
46.78414 0.83504 0.83343 0.83026 -0.00028 -0.00054 -0.00029
46.99300 0.83703 0.83543 0.83232 -0.00027 -0.00053 -0.00032
47.20185 0.83893 0.83731 0.83428 -0.00029 -0.00057 -0.00027
47.41071 0.84083 0.83919 0.83620 -0.00030 -0.00058 -0.00023
47.61957 0.84256 0.84098 0.83797 -0.00031 -0.00059 -0.00024
47.82843 0.84426 0.84269 0.83973 -0.00031 -0.00058 -0.00024
48.03728 0.84589 0.84440 0.84148 -0.00030 -0.00054 -0.00026
48.24614 0.84752 0.84609 0.84316 -0.00031 -0.00053 -0.00022
48.45500 0.84908 0.84772 0.84486 -0.00026 -0.00052 -0.00020
48.66386 0.85068 0.84938 0.84654 -0.00027 -0.00051 -0.00020
48.87271 0.85232 0.85103 0.84815 -0.00026 -0.00050 -0.00018
49.08157 0.85388 0.85262 0.84973 -0.00027 -0.00051 -0.00019
49.29043 0.85539 0.85416 0.85129 -0.00026 -0.00053 -0.00021
49.49929 0.85685 0.85567 0.85280 -0.00024 -0.00051 -0.00023
49.70815 0.85825 0.85709 0.85425 -0.00025 -0.00053 -0.00023
49.91700 0.85961 0.85846 0.85567 -0.00027 -0.00054 -0.00026
50.12586 0.86095 0.85980 0.85699 -0.00030 -0.00052 -0.00026
50.33472 0.86225 0.86111 0.85829 -0.00027 -0.00053 -0.00026
50.54358 0.86350 0.86239 0.85957 -0.00026 -0.00052 -0.00027
50.75243 0.86479 0.86370 0.86091 -0.00023 -0.00046 -0.00027
50.96129 0.86617 0.86509 0.86230 -0.00022 -0.00047 -0.00029
51.17015 0.86750 0.86643 0.86366 -0.00022 -0.00048 -0.00029
51.37901 0.86891 0.86787 0.86509 -0.00020 -0.00047 -0.00029
51.58787 0.87034 0.86933 0.86656 -0.00019 -0.00049 -0.00029
51.79672 0.87180 0.87080 0.86805 -0.00020 -0.00049 -0.00028
52.00558 0.87325 0.87225 0.86952 -0.00021 -0.00048 -0.00028
52.21444 0.87465 0.87364 0.87093 -0.00021 -0.00047 -0.00027
52.42330 0.87600 0.87499 0.87230 -0.00021 -0.00047 -0.00027
52.63215 0.87730 0.87629 0.87362 -0.00021 -0.00047 -0.00026
52.84101 0.87857 0.87755 0.87491 -0.00021 -0.00047 -0.00026
53.04987 0.87980 0.87879 0.87616 -0.00021 -0.00047 -0.00026
53.25873 0.88100 0.87999 0.87738 -0.00021 -0.00046 -0.00025
53.46759 0.88217 0.88117 0.87858 -0.00021 -0.00046 -0.00025
53.67644 0.88332 0.88232 0.87975 -0.00021 -0.00046 -0.00025
53.88530 0.88445 0.88346 0.88090 -0.00021 -0.00046 -0.00025
54.09416 0.88556 0.88457 0.88203 -0.00021 -0.00045 -0.00024
54.30302 0.88665 0.88566 0.88314 -0.00021 -0.00045 -0.00024
54.51187 0.88771 0.88673 0.88423 -0.00021 -0.00045 -0.00024
54.72073 0.88876 0.88779 0.88530 -0.00021 -0.00045 -0.00024
54.92959 0.88979 0.88883 0.88635 -0.00021 -0.00044 -0.00024
55.13845 0.89081 0.88985 0.88739 -0.00021 -0.00044 -0.00023
55.34731 0.89181 0.89085 0.88841 -0.00020 -0.00044 -0.00023
55.55616 0.89279 0.89184 0.88941 -0.00020 -0.00044 -0.00023
55.76502 0.89375 0.89281 0.89040 -0.00020 -0.00044 -0.00023
55.97388 0.89470 0.89376 0.89137 -0.00020 -0.00043 -0.00023
56.18274 0.89564 0.89470 0.89232 -0.00020 -0.00043 -0.00023
56.39159 0.89656 0.89563 0.89327 -0.00020 -0.00043 -0.00022
56.60045 0.89747 0.89655 0.89420 -0.00020 -0.00043 -0.00022
56.80931 0.89836 0.89745 0.89511 -0.00020 -0.00042 -0.00022
57.01817 0.89924 0.89833 0.89601 -0.00020 -0.00042 -0.00022
57.22703 0.90011 0.89921 0.89690 -0.00019 -0.00042 -0.00022
57.43588 0.90097 0.90007 0.89778 -0.00019 -0.00042 -0.00022
57.64474 0.90181 0.90092 0.89864 -0.00019 -0.00041 -0.00021
57.85360 0.90264 0.90175 0.89949 -0.00019 -0.00041 -0.00021
58.06246 0.90346 0.90258 0.90033 -0.00019 -0.00041 -0.00021
58.27131 0.90427 0.90339 0.90116 -0.00019 -0.00041 -0.00021
58.48017 0.90507 0.90420 0.90197 -0.00019 -0.00041 -0.00021
58.68903 0.90586 0.90499 0.90278 -0.00019 -0.00040 -0.00021
58.89789 0.90663 0.90577 0.90357 -0.00019 -0.00040 -0.00021
59.10674 0.90740 0.90654 0.90436 -0.00018 -0.00040 -0.00021
59.31560 0.90815 0.90730 0.90513 -0.00018 -0.00040 -0.00020
59.52446 0.90890 0.90805 0.90589 -0.00018 -0.00039 -0.00020
59.73332 0.90963 0.90879 0.90665 -0.00018 -0.00039 -0.00020
59.94218 0.91036 0.90952 0.90739 -0.00018 -0.00039 -0.00020
60.15103 0.91107 0.91024 0.90813 -0.00018 -0.00039 -0.00020
60.35989 0.91178 0.91095 0.90885 -0.00018 -0.00039 -0.00020
60.56875 0.91248 0.91166 0.90957 -0.00018 -0.00038 -0.00020
60.77761 0.91317 0.91235 0.91027 -0.00018 -0.00038 -0.00020
60.98646 0.91385 0.91303 0.91097 -0.00018 -0.00038 -0.00019
61.19532 0.91452 0.91371 0.91166 -0.00017 -0.00038 -0.00019
61.40418 0.91518 0.91438 0.91234 -0.00017 -0.00037 -0.00019
61.61304 0.91583 0.91504 0.91301 -0.00017 -0.00037 -0.00019
61.82190 0.91648 0.91569 0.91367 -0.00017 -0.00037 -0.00019
62.03075 0.91712 0.91633 0.91433 -0.00017 -0.00037 -0.00019
62.23961 0.91775 0.91697 0.91498 -0.00017 -0.00037 -0.00019
62.44847 0.91837 0.91760 0.91562 -0.00017 -0.00036 -0.00019
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 29.80294 36.64339 29.70213 -9.31295 -5.59007 4.67959
0.20886 2.96932 3.62345 2.97231 -0.89678 -0.53495 0.45187
0.41772 1.28529 1.38811 1.41405 -0.13788 -0.06457 0.08303
0.62657 0.85466 0.87985 0.95756 -0.04553 -0.01435 0.03551
0.83543 0.78066 0.73817 0.77367 -0.09651 -0.04545 0.06085
1.04429 0.63882 0.60973 0.64623 -0.05811 -0.01478 0.02785
1.25315 0.49011 0.57343 0.59542 -0.03174 0.00488 0.01255
1.46200 0.46022 0.57366 0.64054 -0.02071 0.05317 -0.01996
1.67086 0.52617 0.64458 0.97260 -0.05557 0.18457 -0.11925
1.87972 0.56515 0.67778 0.78320 -0.00097 0.08562 0.04235
2.08858 0.71782 0.93649 0.91007 -0.00567 0.07161 0.07227
2.29744 1.04494 1.13832 1.20302 -0.05367 -0.03565 0.05359
2.50629 1.30851 1.07109 1.25934 -0.21429 -0.20243 0.09753
2.71515 1.46447 1.19239 1.37096 -0.25913 -0.22490 0.19346
2.92401 1.79364 1.70823 1.73121 0.18433 -0.29864 -0.03859
3.13287 1.85745 1.91574 2.24103 0.04179 -0.40680 0.10103
3.34172 1.57992 1.82642 2.38614 -0.21628 -0.16520 0.16454
3.55058 1.59175 1.82400 2.49678 -0.08433 0.01479 -0.00987
3.75944 1.77819 2.11229 2.85642 0.06062 -0.08438 -0.11919
3.96830 2.11424 2.57540 3.42654 0.20817 0.07187 -0.00402
4.17716 2.26133 2.63322 3.53753 0.02054 0.32418 0.10456
4.38601 2.79669 2.68609 3.39854 0.16228 0.13756 0.15305
4.59487 2.61214 2.87959 3.23407 0.33866 0.10250 0.13004
4.80373 2.71900 2.77328 3.33746 0.32696 0.26115 0.19367
5.01259 2.72569 2.53794 3.32742 0.20872 0.32445 0.21437
5.22144 2.10521 2.09641 2.67376 0.23663 0.25857 0.10409
5.43030 1.60720 1.61689 2.06693 0.11185 0.08955 -0.09279
5.63916 1.25851 1.17435 1.48084 -0.00349 0.05723 -0.06528
5.84802 0.94479 0.98541 1.21556 -0.00425 0.02457 0.01731
6.05687 0.77547 0.90654 1.05670 -0.00934 0.02650 0.04298
6.26573 0.69356 0.87421 1.01082 -0.00769 0.06154 0.02760
6.47459 0.69410 0.84711 1.05499 -0.00176 0.08933 0.00235
6.68345 0.71284 0.86037 1.00994 0.00638 0.06998 0.01271
6.89231 0.71299 0.85415 0.93337 -0.01124 0.04355 0.02367
7.10116 0.71042 0.84100 0.89555 -0.01060 0.05131 0.02223
7.31002 0.72635 0.84987 0.93958 -0.01531 0.05287 -0.00173
7.51888 0.73504 0.88395 0.97312 -0.01650 0.06230 -0.01168
7.72774 0.71019 0.86853 0.92274 0.00753 0.05092 -0.00282
7.93659 0.71654 0.86146 0.85990 0.01393 0.04100 -0.00373
8.14545 0.75273 0.86492 0.85403 0.01156 0.02505 -0.01020
8.35431 0.80515 0.88348 0.87084 -0.00188 0.02274 -0.00876
8.56317 0.86432 0.95350 0.91904 -0.00794 0.01593 -0.00830
8.77203 0.93172 1.00433 0.96630 0.00169 0.01108 -0.00654
8.98088 1.00491 1.06663 1.01662 0.00879 0.01595 -0.00638
9.18974 1.09506 1.13894 1.10584 0.00555 0.02257 -0.00778
9.39860 1.20338 1.21728 1.20233 0.00121 0.02584 -0.00828
9.60746 1.30163 1.30156 1.28952 -0.00743 0.01987 -0.00404
9.81631 1.41776 1.40029 1.37950 -0.01587 0.01940 -0.01681
10.02517 1.54046 1.49839 1.50199 -0.01640 0.03601 -0.03536
10.23403 1.64376 1.60591 1.63399 -0.00492 0.03579 -0.01898
10.44289 1.73840 1.73607 1.75573 0.01116 0.04509 -0.00398
10.65175 1.82879 1.86085 1.89944 0.00943 0.06542 -0.01805
10.86060 1.94039 1.97514 2.00678 0.00028 0.05739 -0.02068
11.06946 2.05828 2.06529 2.11919 -0.00915 0.03096 -0.03521
11.27832 2.17263 2.14795 2.21964 -0.01667 0.03763 -0.05327
11.48718 2.26841 2.20796 2.28454 -0.02809 0.04173 -0.04122
11.69603 2.31388 2.27570 2.34985 -0.00406 0.04141 -0.02973
11.90489 2.35476 2.33190 2.41962 0.01157 0.05516 -0.02198
12.11375 2.40743 2.41055 2.48190 0.01426 0.03546 0.00193
12.32261 2.44201 2.47471 2.50211 0.02055 0.02187 0.03137
12.53147 2.45672 2.48661 2.51544 0.01120 0.02115 0.03507
12.74032 2.45938 2.49262 2.54237 0.00469 0.01147 0.03277
12.94918 2.46227 2.48372 2.55196 -0.00005 -0.01892 0.04723
13.15804 2.48292 2.48561 2.53751 -0.01723 -0.04932 0.02323
13.36690 2.63237 2.56558 2.57061 -0.04422 -0.06309 0.03898
13.57575 2.72536 2.64395 2.59414 -0.03698 -0.05273 0.04145
13.78461 2.58091 2.51632 2.54686 -0.05163 -0.03950 0.04126
13.99347 2.51014 2.44320 2.48683 -0.03417 -0.03393 0.04426
14.20233 2.40580 2.39592 2.38588 0.00523 -0.01993 0.02431
14.41119 2.33476 2.33998 2.31681 0.00200 -0.02427 0.02262
14.62004 2.21268 2.22495 2.22167 0.00223 -0.02303 0.01277
14.82890 2.08427 2.08812 2.14499 -0.00363 -0.01662 0.00674
15.03776 1.97262 2.02107 2.08117 0.02065 -0.00718 0.00337
15.24662 1.90144 1.95461 2.03390 0.02242 -0.00252 -0.00012
15.45547 1.82228 1.87869 1.99343 0.01539 0.00339 0.00764
15.66433 1.72788 1.80611 1.92632 0.01892 -0.00332 0.02328
15.87319 1.63651 1.73494 1.85782 0.03014 -0.00547 0.02392
16.08205 1.55941 1.64087 1.77699 0.03081 0.00537 0.02273
16.29090 1.48420 1.55580 1.69859 0.02709 0.02329 0.01692
16.49976 1.42809 1.49171 1.63342 0.02664 0.03215 0.01438
16.70862 1.36470 1.44509 1.57767 0.03004 0.04011 0.00640
16.91748 1.30507 1.38622 1.51551 0.02492 0.03870 0.00044
17.12634 1.25197 1.32266 1.45251 0.01856 0.04024 -0.00152
17.33519 1.21175 1.26187 1.39197 0.01020 0.03813 -0.00129
17.54405 1.16774 1.20778 1.32792 0.01002 0.03473 0.00319
17.75291 1.12495 1.15449 1.26457 0.00558 0.03195 0.00335
17.96177 1.07461 1.10266 1.21110 0.00552 0.02661 0.00614
18.17062 1.03497 1.06024 1.15518 0.00402 0.02239 0.00540
18.37948 0.99432 1.02194 1.09679 0.00484 0.01971 0.00391
18.58834 0.95486 0.97842 1.04204 0.00361 0.01400 0.00014
18.79720 0.91155 0.93050 0.99298 0.00422 0.01304 -0.00590
19.00606 0.88050 0.89403 0.95159 0.00714 0.01139 -0.00878
19.21491 0.84460 0.85612 0.92235 0.00830 0.01302 -0.00975
19.42377 0.81659 0.81718 0.88351 0.00879 0.01323 -0.00452
19.63263 0.78891 0.78515 0.84536 0.01001 0.01605 -0.00171
19.84149 0.76111 0.75516 0.80567 0.00780 0.01604 -0.00303
20.05034 0.73281 0.72561 0.77348 0.00550 0.01210 -0.00450
20.25920 0.70416 0.70429 0.74368 0.00147 0.01487 -0.00578
20.46806 0.68221 0.68209 0.71261 -0.00159 0.01296 -0.00640
20.67692 0.66270 0.66430 0.68537 -0.00115 0.01079 -0.00355
20.88578 0.63922 0.64230 0.65814 0.00171 0.00884 -0.00096
21.09463 0.61903 0.62390 0.63764 0.00272 0.00712 0.00091
21.30349 0.60018 0.60539 0.61874 0.00079 0.00665 0.00151
21.51235 0.58319 0.58998 0.59761 0.00090 0.00479 0.00096
21.72121 0.56629 0.57831 0.57661 -0.00208 0.00553 0.00016
21.93006 0.55061 0.56525 0.55739 -0.00283 0.00898 0.00003
22.13892 0.53769 0.54855 0.53937 -0.00397 0.00963 0.00110
22.34778 0.52532 0.53153 0.52166 -0.00428 0.00718 0.00115
22.55664 0.51228 0.51767 0.50725 -0.00236 0.00417 -0.00105
22.76550 0.49897 0.50597 0.49179 -0.00053 0.00189 -0.00274
22.97435 0.48990 0.49504 0.47706 0.00078 -0.00010 -0.00340
23.18321 0.48048 0.48360 0.46463 0.00119 -0.00231 -0.00382
23.39207 0.46393 0.47091 0.45301 0.00151 -0.00340 -0.00545
23.60093 0.45321 0.45844 0.44085 0.00084 -0.00229 -0.00564
23.80978 0.44281 0.44835 0.42639 -0.00065 -0.00232 -0.00404
24.01864 0.43538 0.43535 0.41793 0.00004 -0.00315 -0.00354
24.22750 0.42615 0.42395 0.40969 -0.00020 -0.00392 -0.00222
24.43636 0.41801 0.41216 0.39992 -0.00152 -0.00307 -0.00238
24.64522 0.40822 0.40365 0.39092 -0.00286 -0.00361 -0.00219
24.85407 0.40016 0.39462 0.38098 -0.00245 -0.00464 -0.00143
25.06293 0.39174 0.38472 0.37196 -0.00220 -0.00568 -0.00228
25.27179 0.38554 0.37766 0.36243 -0.00196 -0.00759 -0.00227
25.48065 0.37829 0.36837 0.35171 -0.00024 -0.00775 -0.00216
25.68950 0.36843 0.36019 0.34368 -0.00139 -0.00916 -0.00040
25.89836 0.35946 0.35079 0.33437 -0.00284 -0.01004 0.00084
26.10722 0.35034 0.34261 0.32419 -0.00379 -0.00986 0.00085
26.31608 0.34497 0.33531 0.31502 -0.00426 -0.01003 0.00046
26.52493 0.33775 0.32813 0.30548 -0.00416 -0.01015 -0.00052
26.73379 0.33055 0.32126 0.29752 -0.00291 -0.00889 -0.00100
26.94265 0.32424 0.31448 0.28944 -0.00285 -0.00837 -0.00098
27.15151 0.31554 0.30592 0.28135 -0.00272 -0.00781 -0.00156
27.36037 0.30939 0.29844 0.27445 -0.00287 -0.00821 -0.00250
27.56922 0.30199 0.29112 0.26694 -0.00360 -0.00857 -0.00196
27.77808 0.29441 0.28536 0.25930 -0.00359 -0.00783 -0.00201
27.98694 0.28817 0.28002 0.25169 -0.00387 -0.00818 -0.00267
28.19580 0.28288 0.27431 0.24556 -0.00279 -0.00837 -0.00251
28.40465 0.27609 0.27003 0.23840 -0.00215 -0.00808 -0.00206
28.61351 0.27128 0.26417 0.23268 -0.00197 -0.00793 -0.00201
28.82237 0.26509 0.25882 0.22706 -0.00295 -0.00856 -0.00135
29.03123 0.26152 0.25417 0.22256 -0.00362 -0.00933 -0.00165
29.24009 0.25700 0.24699 0.21702 -0.00307 -0.00867 -0.00181
29.44894 0.25030 0.24070 0.21169 -0.00217 -0.00826 -0.00240
29.65780 0.24395 0.23571 0.20548 -0.00265 -0.00761 -0.00169
29.86666 0.23633 0.22820 0.19890 -0.00279 -0.00762 -0.00123
30.07552 0.22980 0.22063 0.19225 -0.00317 -0.00694 -0.00163
30.28437 0.22266 0.21478 0.18619 -0.00444 -0.00689 -0.00180
30.49323 0.21497 0.20690 0.18035 -0.00398 -0.00627 -0.00096
30.70209 0.20808 0.20015 0.17464 -0.00387 -0.00537 -0.00126
30.91095 0.20146 0.19357 0.16971 -0.00377 -0.00497 -0.00164
31.11981 0.19447 0.18705 0.16381 -0.00294 -0.00490 -0.00124
31.32866 0.18904 0.18184 0.15812 -0.00293 -0.00544 -0.00133
31.53752 0.18396 0.17616 0.15236 -0.00264 -0.00542 -0.00162
31.74638 0.17890 0.17100 0.14707 -0.00213 -0.00523 -0.00154
31.95524 0.17325 0.16558 0.14210 -0.00122 -0.00484 -0.00193
32.16409 0.16738 0.15962 0.13714 -0.00110 -0.00384 -0.00159
32.37295 0.16075 0.15298 0.13233 -0.00134 -0.00349 -0.00155
32.58181 0.15472 0.14721 0.12798 -0.00071 -0.00320 -0.00168
32.79067 0.14881 0.14141 0.12400 -0.00108 -0.00292 -0.00152
32.99953 0.14301 0.13536 0.11889 -0.00137 -0.00308 -0.00091
33.20838 0.13732 0.12906 0.11390 -0.00134 -0.00276 -0.00085
33.41724 0.13034 0.12244 0.10880 -0.00013 -0.00227 -0.00049
33.62610 0.12328 0.11614 0.10455 -0.00013 -0.00240 -0.00023
33.83496 0.11645 0.10922 0.10015 -0.00045 -0.00194 -0.00052
34.04381 0.10986 0.10305 0.09540 -0.00071 -0.00197 -0.00066
34.25267 0.10320 0.09729 0.09080 -0.00047 -0.00165 -0.00023
34.46153 0.09744 0.09212 0.08649 -0.00054 -0.00129 -0.00031
34.67039 0.09164 0.08731 0.08215 -0.00067 -0.00121 -0.00032
34.87925 0.08641 0.08223 0.07809 -0.00036 -0.00125 -0.00032
35.08810 0.08153 0.07740 0.07414 -0.00002 -0.00109 -0.00033
35.29696 0.07653 0.07308 0.07078 0.00031 -0.00081 -0.00023
35.50582 0.07200 0.06890 0.06752 0.00015 -0.00053 -0.00023
35.71468 0.06787 0.06559 0.06422 -0.00011 -0.00029 -0.00035
35.92353 0.06379 0.06168 0.06094 -0.00006 -0.00006 -0.00059
36.13239 0.05988 0.05811 0.05791 -0.00008 -0.00005 -0.00045
36.34125 0.05682 0.05535 0.05524 0.00018 0.00014 -0.00051
36.55011 0.05402 0.05321 0.05262 0.00010 -0.00011 -0.00058
36.75897 0.05143 0.05109 0.05066 0.00009 -0.00016 -0.00062
36.96782 0.04927 0.04901 0.04891 -0.00013 -0.00014 -0.00038
37.17668 0.04704 0.04674 0.04696 -0.00016 0.00002 -0.00036
37.38554 0.04500 0.04477 0.04513 -0.00018 0.00006 -0.00026
37.59440 0.04316 0.04307 0.04363 -0.00014 0.00009 -0.00012
37.80325 0.04166 0.04151 0.04239 -0.00000 -0.00001 -0.00023
38.01211 0.04028 0.03983 0.04102 0.00005 -0.00012 -0.00020
38.22097 0.03851 0.03838 0.03961 0.00020 0.00003 -0.00001
38.42983 0.03702 0.03688 0.03834 0.00016 -0.00009 -0.00003
38.63868 0.03572 0.03549 0.03700 0.00022 -0.00006 -0.00014
38.84754 0.03399 0.03390 0.03540 0.00030 -0.00015 -0.00023
39.05640 0.03233 0.03218 0.03391 0.00009 0.00002 -0.00030
39.26526 0.03057 0.03063 0.03237 -0.00002 0.00006 -0.00015
39.47412 0.02881 0.02923 0.03094 0.00008 -0.00000 -0.00004
39.68297 0.02729 0.02794 0.02929 0.00022 0.00007 0.00006
39.89183 0.02571 0.02652 0.02787 0.00027 0.00013 0.00011
40.10069 0.02438 0.02515 0.02643 0.00036 -0.00001 0.00006
40.30955 0.02321 0.02398 0.02529 0.00035 -0.00000 0.00001
40.51840 0.02224 0.02312 0.02427 0.00043 0.00004 0.00007
40.72726 0.02091 0.02196 0.02322 0.00040 0.00015 0.00008
40.93612 0.01965 0.02050 0.02185 0.00029 0.00012 0.00010
41.14498 0.01851 0.01927 0.02076 0.00026 0.00022 0.00013
41.35384 0.01751 0.01838 0.01990 0.00015 0.00025 0.00013
41.56269 0.01678 0.01771 0.01922 0.00005 0.00033 0.00010
41.77155 0.01611 0.01693 0.01830 0.00008 0.00031 0.00006
41.98041 0.01539 0.01627 0.01738 0.00004 0.00036 -0.00002
42.18927 0.01467 0.01552 0.01638 -0.00000 0.00033 0.00010
42.39812 0.01359 0.01461 0.01537 0.00003 0.00028 0.00014
42.60698 0.01252 0.01375 0.01435 0.00001 0.00021 0.00009
42.81584 0.01145 0.01280 0.01312 -0.00000 0.00026 0.00006
43.02470 0.01055 0.01179 0.01182 -0.00003 0.00019 0.00013
43.23356 0.00969 0.01087 0.01078 -0.00002 0.00015 0.00023
43.44241 0.00904 0.01017 0.01000 -0.00001 0.00012 0.00018
43.65127 0.00851 0.00947 0.00943 -0.00000 0.00004 0.00015
43.86013 0.00804 0.00887 0.00887 0.00004 0.00000 0.00013
44.06899 0.00763 0.00840 0.00842 0.00007 0.00003 0.00006
44.27784 0.00719 0.00792 0.00783 0.00007 0.00003 0.00004
44.48670 0.00686 0.00749 0.00738 0.00003 0.00001 0.00000
44.69556 0.00652 0.00708 0.00706 -0.00002 0.00003 0.00005
44.90442 0.00623 0.00678 0.00674 -0.00007 0.00004 0.00009
45.11328 0.00594 0.00652 0.00649 -0.00011 0.00004 0.00010
45.32213 0.00567 0.00610 0.00610 -0.00009 0.00002 0.00008
45.53099 0.00536 0.00572 0.00575 -0.00009 -0.00002 0.00007
45.73985 0.00502 0.00532 0.00533 -0.00002 0.00001 0.00006
45.94871 0.00472 0.00500 0.00500 0.00001 0.00001 0.00004
46.15756 0.00448 0.00461 0.00461 0.00001 0.00002 0.00002
46.36642 0.00424 0.00431 0.00426 0.00005 0.00003 -0.00002
46.57528 0.00404 0.00404 0.00402 0.00005 0.00002 -0.00009
46.78414 0.00390 0.00392 0.00385 0.00005 0.00003 -0.00006
46.99300 0.00384 0.00385 0.00374 0.00004 0.00005 -0.00006
47.20185 0.00375 0.00375 0.00368 0.00005 0.00005 -0.00009
47.41071 0.00370 0.00365 0.00359 0.00004 0.00002 -0.00005
47.61957 0.00368 0.00357 0.00353 0.00001 0.00000 -0.00002
47.82843 0.00361 0.00346 0.00340 0.00001 -0.00002 -0.00003
48.03728 0.00351 0.00329 0.00327 -0.00000 -0.00002 -0.00002
48.24614 0.00338 0.00318 0.00317 -0.00002 -0.00003 -0.00004
48.45500 0.00324 0.00301 0.00299 -0.00004 -0.00001 -0.00002
48.66386 0.00304 0.00285 0.00290 -0.00001 -0.00001 -0.00000
48.87271 0.00292 0.00273 0.00280 -0.00001 0.00000 0.00002
49.08157 0.00281 0.00263 0.00271 -0.00002 0.00001 0.00006
49.29043 0.00275 0.00257 0.00262 -0.00003 0.00002 0.00007
49.49929 0.00266 0.00249 0.00254 -0.00002 0.00000 0.00006
49.70815 0.00257 0.00244 0.00248 0.00000 0.00003 0.00008
49.91700 0.00247 0.00233 0.00238 0.00001 -0.00001 0.00007
50.12586 0.00232 0.00221 0.00230 -0.00002 -0.00002 0.00005
50.33472 0.00215 0.00204 0.00211 -0.00005 -0.00002 0.00006
50.54358 0.00195 0.00182 0.00189 -0.00005 -0.00005 0.00006
50.75243 0.00162 0.00153 0.00158 -0.00006 -0.00004 0.00006
50.96129 0.00136 0.00126 0.00133 -0.00004 -0.00001 0.00006
51.17015 0.00108 0.00098 0.00104 -0.00004 -0.00001 0.00004
51.37901 0.00079 0.00069 0.00076 -0.00004 0.00001 0.00003
51.58787 0.00055 0.00047 0.00051 -0.00002 0.00001 0.00002
51.79672 0.00035 0.00031 0.00033 -0.00000 0.00000 0.00002
52.00558 0.00024 0.00022 0.00024 0.00000 -0.00001 0.00001
52.21444 0.00019 0.00018 0.00019 0.00000 -0.00000 0.00000
52.42330 0.00016 0.00016 0.00016 0.00000 -0.00000 0.00000
52.63215 0.00015 0.00014 0.00014 0.00000 -0.00000 0.00000
52.84101 0.00014 0.00013 0.00013 0.00000 -0.00000 0.00000
53.04987 0.00013 0.00013 0.00013 0.00000 -0.00000 0.00000
53.25873 0.00012 0.00012 0.00012 0.00000 -0.00000 0.00000
53.46759 0.00012 0.00011 0.00011 0.00000 -0.00000 0.00000
53.67644 0.00011 0.00011 0.00011 0.00000 -0.00000 0.00000
53.88530 0.00011 0.00010 0.00010 0.00000 -0.00000 0.00000
54.09416 0.00010 0.00010 0.00010 0.00000 -0.00000 0.00000
54.30302 0.00010 0.00010 0.00010 0.00000 -0.00000 0.00000
54.51187 0.00009 0.00009 0.00009 0.00000 -0.00000 0.00000
54.72073 0.00009 0.00009 0.00009 0.00000 -0.00000 0.00000
54.92959 0.00009 0.00009 0.00009 0.00000 -0.00000 0.00000
55.13845 0.00009 0.00008 0.00008 0.00000 -0.00000 0.00000
55.34731 0.00008 0.00008 0.00008 0.00000 -0.00000 0.00000
55.55616 0.00008 0.00008 0.00008 0.00000 -0.00000 0.00000
55.76502 0.00008 0.00008 0.00008 0.00000 -0.00000 0.00000
55.97388 0.00008 0.00007 0.00007 0.00000 -0.00000 0.00000
56.18274 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00000
56.39159 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00000
56.60045 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00000
56.80931 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00000
57.01817 0.00007 0.00006 0.00006 0.00000 -0.00000 0.00000
57.22703 0.00006 0.00006 0.00006 0.00000 -0.00000 0.00000
57.43588 0.00006 0.00006 0.00006 0.00000 -0.00000 0.00000
57.64474 0.00006 0.00006 0.00006 0.00000 -0.00000 0.00000
57.85360 0.00006 0.00006 0.00006 0.00000 -0.00000 0.00000
58.06246 0.00006 0.00006 0.00006 0.00000 -0.00000 0.00000
58.27131 0.00006 0.00006 0.00005 0.00000 -0.00000 0.00000
58.48017 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000
58.68903 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000
58.89789 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000
59.10674 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000
59.31560 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000
59.52446 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000
59.73332 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000
59.94218 0.00005 0.00005 0.00004 0.00000 -0.00000 0.00000
60.15103 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000
60.35989 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000
60.56875 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000
60.77761 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000
60.98646 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000
61.19532 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000
61.40418 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000
61.61304 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000
61.82190 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000
62.03075 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000
62.23961 0.00004 0.00004 0.00003 0.00000 -0.00000 0.00000
62.44847 0.00004 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 3.37572 3.42437 3.80278 0.03810 0.05548 0.02663
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52.21444 0.87466 0.87365 0.87094 -0.00022 -0.00047 -0.00027
52.42330 0.87601 0.87500 0.87231 -0.00022 -0.00047 -0.00027
52.63215 0.87731 0.87630 0.87363 -0.00022 -0.00047 -0.00026
52.84101 0.87857 0.87756 0.87492 -0.00022 -0.00047 -0.00026
53.04987 0.87980 0.87880 0.87617 -0.00022 -0.00047 -0.00025
53.25873 0.88101 0.88000 0.87739 -0.00022 -0.00047 -0.00025
53.46759 0.88218 0.88118 0.87859 -0.00022 -0.00046 -0.00025
53.67644 0.88333 0.88234 0.87976 -0.00022 -0.00046 -0.00025
53.88530 0.88446 0.88347 0.88091 -0.00021 -0.00046 -0.00024
54.09416 0.88557 0.88458 0.88204 -0.00021 -0.00046 -0.00024
54.30302 0.88665 0.88567 0.88315 -0.00021 -0.00045 -0.00024
54.51187 0.88772 0.88675 0.88424 -0.00021 -0.00045 -0.00024
54.72073 0.88877 0.88780 0.88531 -0.00021 -0.00045 -0.00024
54.92959 0.88980 0.88884 0.88636 -0.00021 -0.00045 -0.00023
55.13845 0.89082 0.88986 0.88740 -0.00021 -0.00044 -0.00023
55.34731 0.89181 0.89086 0.88842 -0.00021 -0.00044 -0.00023
55.55616 0.89279 0.89185 0.88942 -0.00021 -0.00044 -0.00023
55.76502 0.89376 0.89282 0.89040 -0.00021 -0.00044 -0.00023
55.97388 0.89471 0.89377 0.89138 -0.00020 -0.00044 -0.00023
56.18274 0.89565 0.89472 0.89233 -0.00020 -0.00043 -0.00022
56.39159 0.89657 0.89564 0.89327 -0.00020 -0.00043 -0.00022
56.60045 0.89748 0.89656 0.89420 -0.00020 -0.00043 -0.00022
56.80931 0.89837 0.89746 0.89512 -0.00020 -0.00043 -0.00022
57.01817 0.89925 0.89834 0.89602 -0.00020 -0.00042 -0.00022
57.22703 0.90012 0.89922 0.89691 -0.00020 -0.00042 -0.00022
57.43588 0.90098 0.90008 0.89778 -0.00020 -0.00042 -0.00021
57.64474 0.90182 0.90093 0.89865 -0.00020 -0.00042 -0.00021
57.85360 0.90265 0.90176 0.89950 -0.00019 -0.00041 -0.00021
58.06246 0.90347 0.90259 0.90034 -0.00019 -0.00041 -0.00021
58.27131 0.90428 0.90340 0.90116 -0.00019 -0.00041 -0.00021
58.48017 0.90508 0.90421 0.90198 -0.00019 -0.00041 -0.00021
58.68903 0.90586 0.90500 0.90279 -0.00019 -0.00041 -0.00021
58.89789 0.90664 0.90578 0.90358 -0.00019 -0.00040 -0.00021
59.10674 0.90740 0.90655 0.90436 -0.00019 -0.00040 -0.00020
59.31560 0.90816 0.90731 0.90514 -0.00019 -0.00040 -0.00020
59.52446 0.90890 0.90806 0.90590 -0.00019 -0.00040 -0.00020
59.73332 0.90964 0.90880 0.90665 -0.00018 -0.00039 -0.00020
59.94218 0.91036 0.90953 0.90740 -0.00018 -0.00039 -0.00020
60.15103 0.91108 0.91025 0.90813 -0.00018 -0.00039 -0.00020
60.35989 0.91179 0.91096 0.90886 -0.00018 -0.00039 -0.00020
60.56875 0.91248 0.91167 0.90957 -0.00018 -0.00039 -0.00019
60.77761 0.91317 0.91236 0.91028 -0.00018 -0.00038 -0.00019
60.98646 0.91385 0.91304 0.91098 -0.00018 -0.00038 -0.00019
61.19532 0.91452 0.91372 0.91166 -0.00018 -0.00038 -0.00019
61.40418 0.91519 0.91439 0.91234 -0.00018 -0.00038 -0.00019
61.61304 0.91584 0.91505 0.91302 -0.00018 -0.00037 -0.00019
61.82190 0.91649 0.91570 0.91368 -0.00017 -0.00037 -0.00019
62.03075 0.91713 0.91634 0.91434 -0.00017 -0.00037 -0.00019
62.23961 0.91776 0.91698 0.91498 -0.00017 -0.00037 -0.00019
62.44847 0.91838 0.91761 0.91562 -0.00017 -0.00037 -0.00018
The outermost node in the dielectric function lies at epsilon= -1.0
--------------------------------------------------------------------------------------------------------
volume of typ 1: 9.1 %
volume of typ 2: 0.4 %
volume of typ 3: 0.4 %
volume of typ 4: 1.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.700 1.525 0.039 2.265
2 0.703 1.545 0.040 2.288
3 0.701 1.507 0.034 2.242
4 0.695 1.499 0.032 2.225
5 0.689 1.451 0.056 2.196
6 0.698 1.505 0.032 2.235
7 0.699 1.450 0.092 2.240
8 0.697 1.432 0.088 2.217
9 0.691 1.459 0.056 2.205
10 0.693 1.507 0.032 2.232
11 0.694 1.488 0.033 2.215
12 0.695 1.518 0.033 2.246
13 0.698 1.499 0.034 2.232
14 0.691 1.482 0.036 2.209
15 0.658 1.451 0.038 2.146
16 0.695 1.476 0.037 2.208
17 0.698 1.502 0.034 2.234
18 0.700 1.508 0.033 2.240
19 0.696 1.496 0.033 2.226
20 0.695 1.500 0.033 2.228
21 0.684 1.452 0.054 2.190
22 0.693 1.446 0.059 2.197
23 0.697 1.532 0.033 2.262
24 0.698 1.490 0.035 2.223
25 0.675 1.479 0.034 2.188
26 0.687 1.516 0.038 2.241
27 0.697 1.517 0.038 2.253
28 0.674 1.501 0.025 2.201
29 0.677 1.503 0.026 2.207
30 0.674 1.427 0.063 2.163
31 0.692 1.431 0.086 2.210
32 0.682 1.463 0.045 2.190
33 0.693 1.494 0.031 2.218
34 0.696 1.495 0.032 2.223
35 0.692 1.496 0.032 2.220
36 0.697 1.504 0.033 2.234
37 0.685 1.457 0.054 2.196
38 0.690 1.452 0.055 2.196
39 0.699 1.522 0.032 2.253
40 0.697 1.496 0.034 2.226
41 0.697 1.515 0.032 2.244
42 0.698 1.493 0.034 2.225
43 0.694 1.500 0.033 2.227
44 0.706 1.537 0.041 2.284
45 0.696 1.533 0.039 2.268
46 0.695 1.485 0.033 2.213
47 0.697 1.531 0.033 2.262
48 0.686 1.440 0.056 2.181
49 0.691 1.486 0.030 2.207
50 0.696 1.422 0.088 2.207
51 0.698 1.448 0.090 2.236
52 0.683 1.445 0.053 2.181
53 0.695 1.502 0.032 2.229
54 0.695 1.489 0.033 2.217
55 0.698 1.511 0.033 2.242
56 0.698 1.501 0.034 2.233
57 0.692 1.465 0.036 2.193
58 0.655 1.432 0.036 2.123
59 0.688 1.461 0.035 2.184
60 0.697 1.486 0.033 2.216
61 0.697 1.498 0.032 2.227
62 0.694 1.485 0.032 2.211
63 0.695 1.495 0.032 2.222
64 0.685 1.449 0.054 2.188
65 0.688 1.438 0.054 2.179
66 0.698 1.514 0.032 2.244
67 0.696 1.492 0.034 2.222
68 0.699 1.507 0.032 2.238
69 0.699 1.519 0.039 2.257
70 0.698 1.531 0.039 2.268
71 0.677 1.513 0.026 2.217
72 0.681 1.515 0.027 2.223
73 0.696 1.434 0.088 2.218
74 0.696 1.435 0.089 2.220
75 0.680 1.481 0.045 2.205
76 0.697 1.505 0.033 2.234
77 0.694 1.513 0.033 2.240
78 0.696 1.505 0.033 2.234
79 0.698 1.522 0.033 2.253
80 0.691 1.458 0.055 2.204
81 0.692 1.479 0.058 2.229
82 0.700 1.514 0.034 2.247
83 0.695 1.510 0.033 2.238
84 0.702 1.524 0.034 2.260
85 0.699 1.512 0.033 2.244
86 0.682 1.476 0.046 2.204
87 0.700 1.521 0.039 2.260
88 0.703 1.550 0.041 2.294
89 0.701 1.509 0.035 2.245
90 0.695 1.503 0.032 2.230
91 0.693 1.447 0.057 2.197
92 0.703 1.518 0.034 2.254
93 0.699 1.454 0.090 2.243
94 0.695 1.432 0.087 2.214
95 0.693 1.463 0.055 2.212
96 0.698 1.510 0.033 2.241
97 0.697 1.496 0.033 2.225
98 0.704 1.529 0.034 2.267
99 0.697 1.505 0.034 2.236
100 0.695 1.472 0.037 2.203
101 0.657 1.441 0.037 2.135
102 0.692 1.464 0.036 2.193
103 0.699 1.497 0.033 2.229
104 0.698 1.503 0.033 2.233
105 0.694 1.490 0.032 2.217
106 0.697 1.502 0.032 2.231
107 0.684 1.449 0.052 2.186
108 0.689 1.443 0.055 2.187
109 0.693 1.489 0.030 2.212
110 0.698 1.480 0.033 2.211
111 0.700 1.525 0.034 2.258
112 0.697 1.536 0.042 2.275
113 0.690 1.516 0.037 2.242
114 0.675 1.502 0.026 2.203
115 0.674 1.502 0.025 2.201
116 0.698 1.479 0.051 2.228
117 0.697 1.406 0.084 2.187
118 0.683 1.459 0.045 2.186
119 0.670 1.462 0.036 2.168
120 0.699 1.511 0.029 2.239
121 0.697 1.492 0.033 2.222
122 0.678 1.446 0.031 2.155
123 0.698 1.467 0.078 2.243
124 0.690 1.449 0.052 2.191
125 0.699 1.512 0.034 2.244
126 0.697 1.506 0.032 2.236
127 0.701 1.517 0.033 2.251
128 0.696 1.505 0.033 2.233
129 0.683 1.477 0.046 2.206
130 0.705 1.539 0.041 2.286
131 0.697 1.524 0.038 2.259
132 0.696 1.486 0.033 2.216
133 0.702 1.525 0.034 2.262
134 0.694 1.452 0.057 2.204
135 0.695 1.493 0.031 2.219
136 0.697 1.430 0.089 2.216
137 0.698 1.456 0.091 2.246
138 0.694 1.472 0.057 2.222
139 0.700 1.521 0.034 2.255
140 0.701 1.505 0.034 2.240
141 0.696 1.515 0.033 2.245
142 0.697 1.501 0.034 2.232
143 0.697 1.487 0.038 2.222
144 0.661 1.477 0.040 2.178
145 0.695 1.485 0.037 2.217
146 0.699 1.499 0.034 2.231
147 0.702 1.517 0.034 2.252
148 0.696 1.496 0.033 2.226
149 0.697 1.507 0.033 2.237
150 0.693 1.457 0.055 2.204
151 0.693 1.440 0.055 2.188
152 0.701 1.503 0.033 2.237
153 0.697 1.501 0.034 2.232
154 0.697 1.501 0.032 2.230
155 0.699 1.518 0.039 2.255
156 0.701 1.534 0.039 2.274
157 0.684 1.526 0.028 2.238
158 0.678 1.523 0.026 2.228
159 0.697 1.437 0.089 2.224
160 0.699 1.446 0.090 2.235
161 0.683 1.485 0.046 2.213
162 0.697 1.509 0.033 2.239
163 0.696 1.517 0.033 2.246
164 0.696 1.508 0.033 2.237
165 0.699 1.514 0.033 2.245
166 0.689 1.471 0.059 2.219
167 0.690 1.468 0.058 2.216
168 0.700 1.516 0.033 2.249
169 0.700 1.517 0.034 2.250
170 0.697 1.518 0.034 2.248
171 0.700 1.520 0.034 2.253
172 0.685 1.500 0.048 2.232
173 0.707 1.548 0.042 2.296
174 0.690 1.516 0.037 2.243
175 0.692 1.467 0.032 2.190
176 0.704 1.529 0.034 2.267
177 0.691 1.447 0.057 2.194
178 0.692 1.484 0.030 2.206
179 0.696 1.420 0.088 2.204
180 0.702 1.469 0.095 2.267
181 0.689 1.467 0.053 2.210
182 0.699 1.514 0.033 2.247
183 0.696 1.499 0.033 2.228
184 0.703 1.524 0.034 2.261
185 0.697 1.503 0.034 2.234
186 0.696 1.479 0.037 2.212
187 0.657 1.449 0.037 2.144
188 0.693 1.469 0.036 2.198
189 0.693 1.485 0.032 2.211
190 0.695 1.505 0.032 2.233
191 0.696 1.496 0.033 2.224
192 0.700 1.500 0.033 2.233
193 0.686 1.456 0.057 2.199
194 0.689 1.451 0.059 2.199
195 0.703 1.516 0.033 2.252
196 0.699 1.495 0.034 2.227
197 0.697 1.512 0.033 2.241
198 0.702 1.527 0.039 2.269
199 0.698 1.524 0.038 2.261
200 0.674 1.501 0.025 2.200
201 0.675 1.497 0.025 2.198
202 0.700 1.458 0.093 2.250
203 0.699 1.443 0.091 2.233
204 0.682 1.492 0.047 2.220
205 0.695 1.497 0.033 2.224
206 0.694 1.507 0.032 2.233
207 0.698 1.501 0.033 2.232
208 0.692 1.508 0.032 2.233
209 0.690 1.449 0.056 2.195
210 0.688 1.459 0.055 2.203
211 0.700 1.513 0.033 2.246
212 0.698 1.509 0.033 2.240
213 0.697 1.503 0.033 2.233
214 0.695 1.501 0.032 2.228
215 0.683 1.476 0.046 2.205
216 0.697 1.505 0.037 2.240
217 0.700 1.506 0.038 2.244
218 0.697 1.495 0.033 2.225
219 0.700 1.502 0.032 2.234
220 0.690 1.449 0.054 2.193
221 0.696 1.495 0.032 2.223
222 0.699 1.449 0.095 2.243
223 0.696 1.444 0.093 2.233
224 0.690 1.450 0.055 2.194
225 0.693 1.502 0.032 2.226
226 0.693 1.486 0.033 2.211
227 0.697 1.522 0.033 2.253
228 0.703 1.517 0.035 2.256
229 0.694 1.486 0.037 2.217
230 0.661 1.473 0.040 2.174
231 0.697 1.486 0.038 2.220
232 0.701 1.508 0.034 2.243
233 0.699 1.508 0.033 2.240
234 0.697 1.498 0.033 2.228
235 0.696 1.507 0.033 2.235
236 0.688 1.458 0.054 2.200
237 0.689 1.439 0.056 2.184
238 0.693 1.503 0.031 2.227
239 0.697 1.491 0.034 2.222
240 0.695 1.504 0.032 2.231
241 0.701 1.517 0.039 2.257
242 0.698 1.531 0.039 2.267
243 0.677 1.510 0.026 2.212
244 0.685 1.525 0.029 2.238
245 0.697 1.441 0.091 2.229
246 0.697 1.437 0.089 2.223
247 0.682 1.481 0.046 2.209
248 0.698 1.510 0.033 2.241
249 0.698 1.518 0.034 2.249
250 0.695 1.500 0.032 2.227
251 0.697 1.512 0.033 2.242
252 0.690 1.471 0.058 2.219
253 0.667 1.383 0.047 2.097
254 0.705 1.490 0.034 2.229
255 0.695 1.497 0.032 2.225
256 0.680 1.537 0.039 2.255
257 0.682 1.492 0.055 2.229
258 0.660 1.440 0.064 2.164
259 0.165 0.002 0.000 0.168
260 0.163 0.002 0.000 0.165
261 0.165 0.002 0.000 0.167
262 0.166 0.002 0.000 0.168
263 0.164 0.002 0.000 0.166
264 0.165 0.002 0.000 0.167
265 0.166 0.002 0.000 0.169
266 0.165 0.002 0.000 0.167
267 0.167 0.002 0.000 0.169
268 0.165 0.002 0.000 0.168
269 0.167 0.002 0.000 0.170
270 0.166 0.002 0.000 0.169
271 0.166 0.002 0.000 0.168
272 0.172 0.003 0.000 0.175
273 0.164 0.002 0.000 0.167
274 0.166 0.002 0.000 0.168
275 0.165 0.002 0.000 0.168
276 0.167 0.002 0.000 0.169
277 0.165 0.002 0.000 0.168
278 0.165 0.002 0.000 0.167
279 0.164 0.002 0.000 0.166
280 0.162 0.002 0.000 0.164
281 0.165 0.002 0.000 0.167
282 0.165 0.002 0.000 0.168
283 0.167 0.002 0.000 0.169
284 0.165 0.003 0.000 0.167
285 0.168 0.002 0.000 0.170
286 0.167 0.002 0.000 0.169
287 0.164 0.002 0.000 0.167
288 0.166 0.003 0.000 0.169
289 0.164 0.002 0.000 0.166
290 0.165 0.002 0.000 0.168
291 0.167 0.002 0.000 0.169
292 0.166 0.002 0.000 0.168
293 0.167 0.002 0.000 0.169
294 0.163 0.002 0.000 0.166
295 0.167 0.002 0.000 0.169
296 0.166 0.002 0.000 0.168
297 0.164 0.002 0.000 0.166
298 0.164 0.002 0.000 0.166
299 0.168 0.003 0.000 0.171
300 0.163 0.002 0.000 0.166
301 0.166 0.002 0.000 0.168
302 0.166 0.002 0.000 0.168
303 0.167 0.002 0.000 0.169
304 0.167 0.002 0.000 0.169
305 0.170 0.002 0.000 0.172
306 0.166 0.002 0.000 0.169
307 0.165 0.002 0.000 0.167
308 0.166 0.003 0.000 0.169
309 0.165 0.002 0.000 0.168
310 0.167 0.002 0.000 0.170
311 0.166 0.003 0.000 0.169
312 0.166 0.002 0.000 0.168
313 0.168 0.002 0.000 0.171
314 0.165 0.003 0.000 0.168
315 0.163 0.002 0.000 0.165
316 0.162 0.002 0.000 0.164
317 0.167 0.003 0.000 0.169
318 0.166 0.002 0.000 0.168
319 0.166 0.002 0.000 0.168
320 0.165 0.003 0.000 0.168
321 0.167 0.002 0.000 0.169
322 0.167 0.002 0.000 0.169
323 0.165 0.002 0.000 0.168
324 0.167 0.002 0.000 0.169
325 0.164 0.002 0.000 0.166
326 0.162 0.002 0.000 0.164
327 0.163 0.003 0.000 0.166
328 0.164 0.003 0.000 0.167
329 0.164 0.002 0.000 0.166
330 0.165 0.002 0.000 0.167
331 0.167 0.002 0.000 0.170
332 0.166 0.002 0.000 0.168
333 0.164 0.002 0.000 0.167
334 0.165 0.002 0.000 0.167
335 0.167 0.003 0.000 0.169
336 0.164 0.002 0.000 0.167
337 0.167 0.002 0.000 0.169
338 0.165 0.002 0.000 0.167
339 0.165 0.003 0.000 0.168
340 0.165 0.002 0.000 0.168
341 0.166 0.002 0.000 0.168
342 0.163 0.002 0.000 0.165
343 0.164 0.002 0.000 0.166
344 0.163 0.002 0.000 0.166
345 0.162 0.002 0.000 0.164
346 0.164 0.002 0.000 0.167
347 0.164 0.002 0.000 0.167
348 0.165 0.002 0.000 0.167
349 0.166 0.002 0.000 0.168
350 0.165 0.002 0.000 0.168
351 0.166 0.002 0.000 0.168
352 0.166 0.002 0.000 0.168
353 0.164 0.002 0.000 0.167
354 0.164 0.002 0.000 0.167
355 0.165 0.002 0.000 0.168
356 0.161 0.002 0.000 0.164
357 0.165 0.002 0.000 0.168
358 0.173 0.003 0.000 0.176
359 0.167 0.002 0.000 0.170
360 0.170 0.002 0.000 0.173
361 0.165 0.002 0.000 0.167
362 0.164 0.003 0.000 0.166
363 0.166 0.002 0.000 0.169
364 0.165 0.002 0.000 0.168
365 0.165 0.002 0.000 0.167
366 0.165 0.002 0.000 0.167
367 0.165 0.003 0.000 0.168
368 0.165 0.002 0.000 0.168
369 0.166 0.002 0.000 0.168
370 0.166 0.003 0.000 0.169
371 0.163 0.002 0.000 0.165
372 0.163 0.002 0.000 0.165
373 0.160 0.002 0.000 0.162
374 0.165 0.002 0.000 0.167
375 0.166 0.002 0.000 0.169
376 0.165 0.003 0.000 0.168
377 0.166 0.002 0.000 0.168
378 0.165 0.002 0.000 0.167
379 0.164 0.002 0.000 0.166
380 0.165 0.002 0.000 0.168
381 0.164 0.002 0.000 0.166
382 0.161 0.002 0.000 0.164
383 0.169 0.002 0.000 0.171
384 0.164 0.002 0.000 0.167
385 0.164 0.002 0.000 0.166
386 0.165 0.002 0.000 0.167
387 0.166 0.002 0.000 0.168
388 0.166 0.002 0.000 0.168
389 0.164 0.002 0.000 0.167
390 0.164 0.002 0.000 0.167
391 0.163 0.002 0.000 0.165
392 0.165 0.002 0.000 0.167
393 0.164 0.002 0.000 0.167
394 0.163 0.002 0.000 0.165
395 0.165 0.002 0.000 0.167
396 0.165 0.002 0.000 0.167
397 0.164 0.002 0.000 0.166
398 0.164 0.002 0.000 0.167
399 0.164 0.002 0.000 0.166
400 0.161 0.002 0.000 0.163
401 0.163 0.002 0.000 0.165
402 0.166 0.002 0.000 0.168
403 0.164 0.002 0.000 0.166
404 0.165 0.002 0.000 0.168
405 0.168 0.002 0.000 0.171
406 0.163 0.002 0.000 0.166
407 0.167 0.002 0.000 0.170
408 0.165 0.002 0.000 0.167
409 0.165 0.002 0.000 0.168
410 0.164 0.002 0.000 0.166
411 0.165 0.002 0.000 0.167
412 0.162 0.002 0.000 0.165
413 0.165 0.002 0.000 0.167
414 0.164 0.002 0.000 0.167
415 0.167 0.002 0.000 0.169
416 0.169 0.002 0.000 0.172
417 0.168 0.002 0.000 0.170
418 0.166 0.002 0.000 0.169
419 0.167 0.002 0.000 0.169
420 0.163 0.002 0.000 0.166
421 0.165 0.002 0.000 0.167
422 0.163 0.002 0.000 0.165
423 0.163 0.002 0.000 0.166
424 0.168 0.002 0.000 0.170
425 0.160 0.002 0.000 0.163
426 0.165 0.003 0.000 0.167
427 0.165 0.002 0.000 0.167
428 0.159 0.004 0.000 0.163
429 0.962 2.218 0.030 3.211
430 0.960 2.212 0.031 3.202
431 0.963 2.225 0.031 3.219
432 0.962 2.221 0.031 3.214
433 0.965 2.241 0.033 3.238
434 0.967 2.194 0.032 3.193
435 0.965 2.214 0.030 3.210
436 0.964 2.229 0.032 3.225
437 0.964 2.232 0.030 3.226
438 0.965 2.237 0.032 3.234
439 0.973 2.266 0.027 3.266
440 0.964 2.220 0.030 3.214
441 1.276 2.892 0.024 4.192
442 1.282 2.867 0.024 4.173
443 1.248 2.925 0.023 4.196
444 1.240 2.938 0.021 4.199
445 1.273 2.876 0.022 4.171
446 1.247 2.907 0.021 4.175
447 1.245 2.915 0.021 4.180
448 1.276 2.879 0.023 4.178
449 1.276 2.882 0.023 4.181
450 1.245 2.918 0.021 4.185
451 1.244 2.909 0.020 4.174
452 1.278 2.875 0.023 4.177
453 1.275 2.882 0.022 4.180
454 1.246 2.918 0.022 4.186
455 1.276 2.884 0.022 4.182
456 1.278 2.863 0.022 4.163
457 1.256 2.898 0.022 4.176
458 1.248 2.904 0.020 4.173
459 1.278 2.864 0.024 4.166
460 1.290 2.807 0.021 4.118
461 1.273 2.892 0.020 4.184
462 1.278 2.879 0.024 4.181
463 1.281 2.874 0.024 4.179
464 1.251 2.923 0.023 4.197
465 1.252 2.905 0.021 4.179
466 1.274 2.885 0.023 4.182
467 1.277 2.880 0.023 4.180
468 1.244 2.946 0.023 4.214
469 1.277 2.887 0.024 4.188
470 1.276 2.895 0.024 4.194
471 1.254 2.903 0.022 4.179
472 1.235 2.962 0.021 4.218
473 1.276 2.885 0.023 4.184
474 1.279 2.886 0.024 4.190
475 1.245 2.924 0.021 4.191
476 1.278 2.893 0.025 4.196
477 1.276 2.885 0.024 4.185
478 1.249 2.917 0.022 4.188
479 1.248 2.918 0.022 4.188
480 1.275 2.878 0.023 4.177
481 1.278 2.881 0.024 4.183
482 1.258 2.901 0.020 4.179
--------------------------------------------------
tot 271.57 532.98 12.28 816.82
total amount of memory used by VASP MPI-rank0 10430293. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 176651. kBytes
fftplans : 123807. kBytes
grid : 319795. kBytes
one-center: 1480. kBytes
wavefun : 9778560. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 19878.562
User time (sec): 19550.744
System time (sec): 327.818
Elapsed time (sec): 19887.224
Maximum memory used (kb): 21897580.
Average memory used (kb): N/A
Minor page faults: 2299821
Major page faults: 13
Voluntary context switches: 201372