Stage_1/DOS OUTCAR.out output for 1024: Optical_BPADA6FPDA_6_geofrom1019
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 20:46:01
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_BPADA6FPDA_6_geofrom1019
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 = 3501
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 0.73 0.75 0.72
NEDOS = 3000
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 F 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
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 = 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
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 1.46 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06
0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06
1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06
1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-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 O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: Optical_BPADA6FPDA_6_geofrom1019
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 0.958 0.168 0.357- 4 1.39 2 1.39 8 1.48
2 0.941 0.229 0.398- 1 1.39 3 1.39 7 1.47
3 0.901 0.287 0.368- 277 1.09 2 1.39 6 1.39
4 0.941 0.163 0.283- 278 1.09 1 1.39 5 1.39
5 0.916 0.227 0.251- 449 1.39 4 1.39 6 1.41
6 0.890 0.286 0.293- 279 1.09 3 1.39 5 1.41
7 0.981 0.224 0.468- 447 1.25 484 1.41 2 1.47
8 0.014 0.125 0.396- 448 1.23 484 1.39 1 1.48
9 0.009 0.237 0.166- 12 1.39 10 1.40 449 1.41
10 0.063 0.215 0.214- 281 1.08 11 1.39 9 1.40
11 0.136 0.219 0.195- 280 1.09 10 1.39 14 1.39
12 0.029 0.271 0.101- 282 1.08 13 1.38 9 1.39
13 0.102 0.277 0.083- 283 1.08 12 1.38 14 1.41
14 0.158 0.248 0.128- 11 1.39 13 1.41 15 1.51
15 0.237 0.249 0.104- 29 1.51 14 1.51 28 1.54 16 1.54
16 0.258 0.177 0.067- 17 1.38 19 1.40 15 1.54
17 0.298 0.127 0.107- 285 1.07 16 1.38 18 1.38
18 0.324 0.062 0.079- 284 1.08 21 1.38 17 1.38
19 0.243 0.155 0.995- 286 1.08 20 1.40 16 1.40
20 0.261 0.086 0.968- 287 1.08 21 1.39 19 1.40
21 0.299 0.037 0.012- 18 1.38 20 1.39 450 1.41
22 0.272 0.909 0.981- 450 1.38 25 1.40 23 1.42
23 0.295 0.838 0.000- 289 1.09 24 1.39 22 1.42
24 0.251 0.776 0.992- 288 1.09 27 1.39 23 1.39
25 0.204 0.918 0.947- 290 1.08 26 1.39 22 1.40
26 0.164 0.854 0.934- 25 1.39 27 1.39 30 1.47
27 0.185 0.785 0.956- 26 1.39 24 1.39 31 1.49
28 0.287 0.266 0.169- 293 1.09 291 1.10 292 1.10 15 1.54
29 0.250 0.311 0.051- 294 1.09 295 1.09 296 1.10 15 1.51
30 0.103 0.847 0.882- 452 1.22 483 1.42 26 1.47
31 0.135 0.730 0.922- 451 1.22 483 1.44 27 1.49
32 0.019 0.747 0.844- 35 1.40 33 1.40 483 1.43
33 0.964 0.798 0.828- 298 1.08 34 1.38 32 1.40
34 0.895 0.775 0.805- 297 1.08 33 1.38 37 1.40
35 0.005 0.674 0.825- 299 1.09 32 1.40 36 1.41
36 0.935 0.652 0.802- 300 1.09 35 1.41 37 1.41
37 0.876 0.702 0.797- 34 1.40 36 1.41 38 1.57
38 0.794 0.685 0.778- 39 1.53 37 1.57 45 1.58 46 1.58
39 0.784 0.703 0.697- 40 1.40 42 1.40 38 1.53
40 0.774 0.774 0.674- 302 1.08 41 1.38 39 1.40
41 0.768 0.792 0.601- 301 1.09 40 1.38 44 1.40
42 0.787 0.648 0.644- 303 1.08 43 1.38 39 1.40
43 0.781 0.663 0.571- 304 1.09 42 1.38 44 1.40
44 0.773 0.736 0.548- 43 1.40 486 1.40 41 1.40
45 0.766 0.605 0.791- 500 1.36 498 1.37 499 1.37 38 1.58
46 0.741 0.733 0.827- 496 1.35 495 1.37 497 1.37 38 1.58
47 0.793 0.823 0.371- 50 1.38 48 1.39 54 1.46
48 0.812 0.752 0.354- 49 1.38 47 1.39 53 1.46
49 0.831 0.734 0.283- 305 1.09 48 1.38 52 1.38
50 0.794 0.881 0.323- 306 1.08 47 1.38 51 1.40
51 0.812 0.863 0.251- 455 1.36 52 1.40 50 1.40
52 0.826 0.791 0.232- 307 1.07 49 1.38 51 1.40
53 0.802 0.705 0.418- 453 1.22 486 1.43 48 1.46
54 0.766 0.825 0.447- 454 1.22 486 1.42 47 1.46
55 0.782 0.973 0.182- 455 1.38 58 1.38 56 1.38
56 0.780 1.000 0.111- 309 1.08 55 1.38 57 1.39
57 0.746 0.065 0.095- 308 1.08 60 1.39 56 1.39
58 0.747 0.013 0.236- 310 1.08 55 1.38 59 1.38
59 0.717 0.080 0.219- 311 1.08 58 1.38 60 1.40
60 0.714 0.109 0.149- 57 1.39 59 1.40 61 1.54
61 0.660 0.171 0.133- 75 1.51 60 1.54 62 1.54 74 1.56
62 0.662 0.233 0.189- 63 1.40 65 1.41 61 1.54
63 0.630 0.224 0.258- 313 1.09 64 1.39 62 1.40
64 0.631 0.278 0.311- 312 1.07 67 1.38 63 1.39
65 0.690 0.303 0.173- 314 1.09 66 1.39 62 1.41
66 0.685 0.359 0.224- 315 1.08 65 1.39 67 1.40
67 0.658 0.346 0.294- 64 1.38 66 1.40 456 1.41
68 0.592 0.431 0.365- 456 1.37 71 1.40 69 1.40
69 0.527 0.390 0.366- 317 1.08 70 1.39 68 1.40
70 0.459 0.425 0.368- 316 1.09 73 1.39 69 1.39
71 0.591 0.507 0.377- 318 1.09 72 1.39 68 1.40
72 0.523 0.540 0.376- 71 1.39 73 1.40 76 1.48
73 0.458 0.501 0.369- 70 1.39 72 1.40 77 1.47
74 0.587 0.127 0.136- 321 1.07 320 1.09 319 1.10 61 1.56
75 0.660 0.204 0.058- 324 1.08 322 1.08 323 1.09 61 1.51
76 0.507 0.619 0.371- 458 1.23 485 1.41 72 1.48
77 0.398 0.553 0.356- 457 1.22 485 1.45 73 1.47
78 0.397 0.690 0.330- 81 1.39 79 1.41 485 1.41
79 0.434 0.755 0.313- 326 1.08 80 1.40 78 1.41
80 0.397 0.816 0.286- 325 1.08 83 1.40 79 1.40
81 0.321 0.691 0.322- 327 1.09 82 1.38 78 1.39
82 0.286 0.753 0.298- 328 1.07 81 1.38 83 1.39
83 0.321 0.817 0.279- 82 1.39 80 1.40 84 1.54
84 0.276 0.885 0.256- 85 1.52 91 1.53 92 1.53 83 1.54
85 0.273 0.944 0.315- 88 1.39 86 1.40 84 1.52
86 0.216 0.995 0.321- 330 1.09 87 1.39 85 1.40
87 0.220 0.051 0.372- 329 1.09 86 1.39 90 1.40
88 0.332 0.949 0.363- 331 1.09 89 1.38 85 1.39
89 0.337 0.006 0.412- 332 1.09 88 1.38 90 1.40
90 0.281 0.058 0.417- 488 1.40 87 1.40 89 1.40
91 0.306 0.920 0.187- 506 1.35 505 1.35 504 1.35 84 1.53
92 0.198 0.860 0.236- 501 1.35 503 1.37 502 1.37 84 1.53
93 0.303 0.151 0.587- 96 1.37 94 1.38 100 1.45
94 0.245 0.190 0.560- 93 1.38 95 1.39 99 1.47
95 0.200 0.229 0.608- 333 1.09 94 1.39 98 1.39
96 0.318 0.140 0.659- 334 1.08 93 1.37 97 1.39
97 0.265 0.167 0.706- 461 1.38 96 1.39 98 1.41
98 0.211 0.216 0.682- 335 1.08 95 1.39 97 1.41
99 0.235 0.170 0.483- 459 1.23 488 1.44 94 1.47
100 0.336 0.107 0.529- 460 1.23 488 1.41 93 1.45
101 0.310 0.084 0.792- 102 1.38 104 1.39 461 1.40
102 0.378 0.106 0.817- 337 1.09 103 1.38 101 1.38
103 0.428 0.054 0.835- 336 1.08 102 1.38 106 1.39
104 0.292 0.010 0.786- 338 1.08 105 1.39 101 1.39
105 0.347 0.958 0.797- 339 1.09 104 1.39 106 1.39
106 0.416 0.980 0.819- 105 1.39 103 1.39 107 1.51
107 0.479 0.928 0.830- 106 1.51 120 1.51 121 1.56 108 1.58
108 0.549 0.960 0.793- 111 1.40 109 1.41 107 1.58
109 0.549 0.025 0.752- 341 1.08 110 1.39 108 1.41
110 0.613 0.061 0.729- 340 1.09 109 1.39 113 1.40
111 0.618 0.925 0.794- 342 1.09 108 1.40 112 1.41
112 0.682 0.958 0.768- 343 1.09 113 1.40 111 1.41
113 0.682 0.030 0.742- 110 1.40 112 1.40 462 1.42
114 0.801 0.094 0.764- 462 1.39 115 1.39 117 1.43
115 0.823 0.050 0.822- 345 1.08 116 1.39 114 1.39
116 0.879 0.070 0.868- 344 1.09 115 1.39 119 1.39
117 0.842 0.158 0.749- 346 1.09 118 1.40 114 1.43
118 0.903 0.175 0.792- 119 1.39 117 1.40 122 1.50
119 0.923 0.128 0.848- 116 1.39 118 1.39 123 1.46
120 0.461 0.855 0.797- 349 1.09 348 1.09 347 1.10 107 1.51
121 0.475 0.911 0.913- 350 1.09 351 1.10 352 1.10 107 1.56
122 0.962 0.232 0.786- 464 1.22 487 1.46 118 1.50
123 0.002 0.136 0.854- 487 1.41 267 1.43 119 1.46
124 0.085 0.252 0.852- 125 1.39 127 1.40 487 1.45
125 0.155 0.228 0.839- 354 1.08 124 1.39 126 1.39
126 0.218 0.269 0.855- 353 1.09 125 1.39 129 1.40
127 0.079 0.321 0.882- 355 1.08 124 1.40 128 1.41
128 0.142 0.362 0.900- 356 1.08 127 1.41 129 1.42
129 0.215 0.338 0.889- 126 1.40 128 1.42 130 1.61
130 0.290 0.382 0.899- 137 1.57 138 1.61 129 1.61 131 1.61
131 0.361 0.334 0.917- 134 1.40 132 1.42 130 1.61
132 0.432 0.361 0.930- 358 1.09 131 1.42 133 1.42
133 0.494 0.315 0.939- 357 1.09 136 1.41 132 1.42
134 0.356 0.258 0.928- 359 1.08 135 1.38 131 1.40
135 0.415 0.213 0.938- 360 1.08 134 1.38 136 1.40
136 0.486 0.238 0.938- 135 1.40 133 1.41 490 1.44
137 0.294 0.422 0.823- 511 1.35 510 1.36 512 1.37 130 1.57
138 0.288 0.448 0.958- 508 1.36 507 1.36 509 1.37 130 1.61
139 0.647 0.108 0.921- 140 1.39 142 1.40 146 1.52
140 0.590 0.067 0.949- 141 1.38 139 1.39 145 1.45
141 0.597 0.994 0.967- 361 1.07 144 1.37 140 1.38
142 0.717 0.077 0.922- 362 1.09 139 1.40 143 1.44
143 0.724 0.000 0.938- 467 1.37 144 1.39 142 1.44
144 0.661 0.959 0.951- 363 1.08 141 1.37 143 1.39
145 0.529 0.113 0.967- 465 1.23 490 1.42 140 1.45
146 0.618 0.185 0.912- 466 1.22 490 1.45 139 1.52
147 0.805 0.898 0.975- 150 1.40 148 1.40 467 1.43
148 0.759 0.858 0.022- 365 1.08 149 1.40 147 1.40
149 0.784 0.794 0.054- 364 1.09 148 1.40 152 1.40
150 0.876 0.873 0.964- 366 1.09 151 1.39 147 1.40
151 0.900 0.809 0.998- 367 1.09 150 1.39 152 1.40
152 0.855 0.767 0.043- 151 1.40 149 1.40 153 1.54
153 0.883 0.697 0.080- 167 1.52 154 1.52 166 1.53 152 1.54
154 0.920 0.648 0.024- 157 1.39 155 1.40 153 1.52
155 0.994 0.628 0.026- 369 1.09 156 1.39 154 1.40
156 0.022 0.576 0.979- 368 1.09 159 1.38 155 1.39
157 0.875 0.616 0.972- 370 1.09 158 1.37 154 1.39
158 0.902 0.563 0.926- 371 1.08 157 1.37 159 1.39
159 0.974 0.541 0.932- 156 1.38 158 1.39 468 1.40
160 0.946 0.446 0.855- 468 1.38 163 1.39 161 1.41
161 0.890 0.417 0.898- 373 1.09 162 1.38 160 1.41
162 0.829 0.386 0.866- 372 1.09 165 1.38 161 1.38
163 0.947 0.442 0.779- 374 1.09 164 1.38 160 1.39
164 0.886 0.411 0.748- 163 1.38 165 1.39 168 1.48
165 0.829 0.385 0.791- 162 1.38 164 1.39 169 1.45
166 0.821 0.654 0.115- 376 1.09 375 1.09 377 1.10 153 1.53
167 0.941 0.712 0.138- 380 1.08 378 1.09 379 1.10 153 1.52
168 0.869 0.394 0.671- 470 1.22 489 1.44 164 1.48
169 0.776 0.348 0.745- 469 1.22 489 1.42 165 1.45
170 0.783 0.301 0.619- 173 1.39 171 1.40 489 1.41
171 0.809 0.304 0.547- 382 1.09 172 1.38 170 1.40
172 0.801 0.243 0.503- 381 1.08 171 1.38 175 1.40
173 0.745 0.239 0.642- 383 1.08 174 1.37 170 1.39
174 0.738 0.179 0.598- 384 1.08 173 1.37 175 1.38
175 0.767 0.179 0.528- 174 1.38 172 1.40 176 1.51
176 0.751 0.117 0.477- 175 1.51 177 1.51 184 1.53 183 1.59
177 0.816 0.075 0.448- 180 1.39 178 1.40 176 1.51
178 0.866 0.043 0.496- 386 1.09 179 1.39 177 1.40
179 0.919 0.995 0.471- 385 1.09 178 1.39 182 1.40
180 0.825 0.065 0.373- 387 1.08 181 1.37 177 1.39
181 0.879 0.019 0.348- 388 1.08 180 1.37 182 1.39
182 0.923 0.981 0.396- 492 1.39 181 1.39 179 1.40
183 0.700 0.056 0.513- 516 1.34 517 1.37 518 1.37 176 1.59
184 0.710 0.155 0.415- 515 1.34 514 1.35 513 1.37 176 1.53
185 0.018 0.814 0.349- 188 1.37 186 1.39 192 1.47
186 0.006 0.844 0.280- 187 1.38 185 1.39 191 1.45
187 0.029 0.812 0.216- 389 1.09 186 1.38 190 1.39
188 0.061 0.753 0.358- 390 1.09 185 1.37 189 1.39
189 0.091 0.725 0.294- 473 1.39 188 1.39 190 1.40
190 0.070 0.748 0.224- 391 1.09 187 1.39 189 1.40
191 0.979 0.918 0.289- 471 1.22 492 1.45 186 1.45
192 0.993 0.865 0.405- 472 1.23 492 1.40 185 1.47
193 0.141 0.615 0.270- 194 1.38 473 1.39 196 1.39
194 0.101 0.568 0.314- 393 1.09 195 1.37 193 1.38
195 0.059 0.516 0.280- 392 1.08 194 1.37 198 1.40
196 0.152 0.605 0.196- 394 1.09 193 1.39 197 1.39
197 0.111 0.551 0.163- 395 1.09 196 1.39 198 1.40
198 0.060 0.510 0.203- 197 1.40 195 1.40 199 1.52
199 0.013 0.452 0.167- 198 1.52 213 1.53 212 1.53 200 1.54
200 0.931 0.471 0.159- 201 1.40 203 1.40 199 1.54
201 0.886 0.478 0.219- 397 1.09 202 1.39 200 1.40
202 0.810 0.486 0.212- 396 1.08 201 1.39 205 1.41
203 0.897 0.471 0.090- 398 1.08 204 1.39 200 1.40
204 0.822 0.482 0.082- 399 1.09 205 1.39 203 1.39
205 0.778 0.493 0.143- 204 1.39 202 1.41 474 1.42
206 0.676 0.574 0.163- 474 1.39 207 1.40 209 1.41
207 0.688 0.580 0.238- 401 1.07 208 1.37 206 1.40
208 0.676 0.644 0.275- 400 1.08 207 1.37 211 1.37
209 0.639 0.629 0.124- 402 1.09 210 1.41 206 1.41
210 0.622 0.693 0.162- 211 1.39 209 1.41 214 1.52
211 0.646 0.700 0.235- 208 1.37 210 1.39 215 1.44
212 0.016 0.386 0.217- 404 1.08 405 1.10 403 1.10 199 1.53
213 0.046 0.437 0.092- 407 1.09 406 1.09 408 1.09 199 1.53
214 0.584 0.764 0.145- 476 1.23 491 1.46 210 1.52
215 0.632 0.772 0.263- 475 1.23 491 1.41 211 1.44
216 0.558 0.877 0.229- 217 1.36 491 1.42 219 1.44
217 0.552 0.897 0.301- 410 1.09 216 1.36 218 1.48
218 0.534 0.973 0.320- 409 1.10 217 1.48 524 1.48 221 1.49
219 0.534 0.929 0.174- 411 1.09 220 1.37 216 1.44
220 0.502 0.994 0.192- 412 1.08 219 1.37 221 1.45
221 0.494 0.019 0.267- 222 1.39 220 1.45 218 1.49
222 0.458 0.081 0.291- 221 1.39 223 1.47 230 1.49
223 0.455 0.118 0.362- 226 1.40 224 1.42 222 1.47
224 0.397 0.167 0.382- 414 1.08 225 1.39 223 1.42
225 0.402 0.214 0.441- 413 1.10 224 1.39 228 1.39
226 0.515 0.116 0.410- 415 1.08 227 1.37 223 1.40
227 0.517 0.159 0.471- 416 1.08 226 1.37 228 1.40
228 0.463 0.211 0.486- 225 1.39 494 1.40 227 1.40
229 0.500 0.270 0.202- 523 1.34 522 1.34
230 0.408 0.118 0.239- 521 1.35 520 1.37 519 1.38 222 1.49
231 0.458 0.285 0.672- 234 1.39 232 1.39 238 1.49
232 0.530 0.260 0.661- 233 1.38 231 1.39 237 1.44
233 0.585 0.270 0.711- 417 1.08 232 1.38 236 1.38
234 0.443 0.328 0.732- 418 1.08 231 1.39 235 1.40
235 0.503 0.349 0.775- 479 1.38 236 1.39 234 1.40
236 0.571 0.316 0.769- 419 1.09 233 1.38 235 1.39
237 0.541 0.252 0.584- 477 1.22 494 1.43 232 1.44
238 0.419 0.280 0.601- 478 1.22 494 1.42 231 1.49
239 0.507 0.476 0.778- 242 1.39 240 1.39 479 1.40
240 0.484 0.479 0.705- 421 1.08 241 1.38 239 1.39
241 0.484 0.546 0.670- 420 1.09 240 1.38 244 1.39
242 0.532 0.538 0.814- 422 1.09 239 1.39 243 1.39
243 0.531 0.604 0.777- 423 1.09 242 1.39 244 1.40
244 0.507 0.609 0.705- 241 1.39 243 1.40 245 1.52
245 0.506 0.678 0.659- 259 1.51 244 1.52 246 1.53 258 1.54
246 0.434 0.684 0.617- 247 1.40 249 1.41 245 1.53
247 0.432 0.715 0.547- 425 1.09 248 1.39 246 1.40
248 0.367 0.721 0.509- 424 1.09 251 1.39 247 1.39
249 0.368 0.662 0.648- 426 1.09 250 1.39 246 1.41
250 0.302 0.667 0.610- 427 1.09 251 1.39 249 1.39
251 0.303 0.696 0.540- 248 1.39 250 1.39 480 1.41
252 0.209 0.772 0.516- 480 1.38 255 1.40 253 1.40
253 0.236 0.832 0.477- 429 1.08 254 1.39 252 1.40
254 0.217 0.903 0.496- 428 1.09 257 1.38 253 1.39
255 0.158 0.780 0.572- 430 1.09 256 1.38 252 1.40
256 0.139 0.851 0.588- 255 1.38 257 1.40 260 1.46
257 0.170 0.912 0.554- 254 1.38 256 1.40 261 1.46
258 0.574 0.677 0.610- 431 1.10 433 1.10 432 1.10 245 1.54
259 0.509 0.744 0.708- 435 1.09 434 1.10 436 1.10 245 1.51
260 0.087 0.875 0.644- 482 1.22 493 1.45 256 1.46
261 0.144 0.978 0.591- 481 1.23 493 1.43 257 1.46
262 0.076 0.994 0.707- 493 1.38 265 1.40 263 1.41
263 0.129 0.041 0.738- 438 1.08 264 1.37 262 1.41
264 0.115 0.073 0.804- 437 1.08 263 1.37 267 1.42
265 0.013 0.977 0.745- 439 1.10 266 1.37 262 1.40
266 0.998 0.015 0.808- 440 1.07 265 1.37 267 1.42
267 0.043 0.073 0.833- 264 1.42 266 1.42 123 1.43
268 0.006 0.081 0.057- 528 1.41 269 1.54 275 1.57 276 1.58
269 0.954 0.141 0.028- 270 1.40 272 1.40 268 1.54
270 0.886 0.140 0.062- 442 1.08 271 1.39 269 1.40
271 0.834 0.195 0.050- 441 1.08 270 1.39 274 1.39
272 0.968 0.200 0.981- 443 1.08 273 1.40 269 1.40
273 0.914 0.252 0.966- 444 1.10 274 1.39 272 1.40
274 0.848 0.251 0.001- 446 1.10 273 1.39 271 1.39
275 0.983 0.002 0.032- 463 1.26 529 1.45 530 1.48 268 1.57
276 0.090 0.088 0.038- 525 1.35 526 1.36 527 1.36 268 1.58
277 0.885 0.333 0.402- 3 1.09
278 0.960 0.117 0.250- 4 1.09
279 0.868 0.335 0.265- 6 1.09
280 0.176 0.200 0.234- 11 1.09
281 0.051 0.198 0.269- 10 1.08
282 0.987 0.297 0.069- 12 1.08
283 0.116 0.307 0.034- 13 1.08
284 0.362 0.029 0.110- 18 1.08
285 0.309 0.142 0.163- 17 1.07
286 0.214 0.191 0.958- 19 1.08
287 0.246 0.071 0.913- 20 1.08
288 0.268 0.724 0.013- 24 1.09
289 0.349 0.832 0.025- 23 1.09
290 0.181 0.969 0.929- 25 1.08
291 0.277 0.322 0.187- 28 1.10
292 0.344 0.260 0.152- 28 1.10
293 0.278 0.229 0.216- 28 1.09
294 0.222 0.302 0.999- 29 1.09
295 0.309 0.315 0.040- 29 1.09
296 0.231 0.363 0.074- 29 1.10
297 0.856 0.818 0.796- 34 1.08
298 0.973 0.855 0.836- 33 1.08
299 0.047 0.632 0.833- 35 1.09
300 0.927 0.594 0.790- 36 1.09
301 0.760 0.848 0.584- 41 1.09
302 0.771 0.820 0.712- 40 1.08
303 0.794 0.590 0.658- 42 1.08
304 0.784 0.620 0.531- 43 1.09
305 0.846 0.679 0.266- 49 1.09
306 0.781 0.934 0.345- 50 1.08
307 0.834 0.782 0.175- 52 1.07
308 0.745 0.083 0.039- 57 1.08
309 0.807 0.968 0.070- 56 1.08
310 0.741 0.994 0.292- 58 1.08
311 0.691 0.107 0.264- 59 1.08
312 0.611 0.265 0.365- 64 1.07
313 0.604 0.172 0.272- 63 1.09
314 0.710 0.318 0.119- 65 1.09
315 0.699 0.415 0.210- 66 1.08
316 0.409 0.393 0.363- 70 1.09
317 0.529 0.331 0.360- 69 1.08
318 0.642 0.537 0.378- 71 1.09
319 0.593 0.080 0.100- 74 1.10
320 0.540 0.159 0.119- 74 1.09
321 0.581 0.106 0.191- 74 1.07
322 0.703 0.244 0.045- 75 1.08
323 0.607 0.229 0.050- 75 1.09
324 0.664 0.160 0.020- 75 1.08
325 0.429 0.864 0.274- 80 1.08
326 0.492 0.760 0.321- 79 1.08
327 0.288 0.643 0.335- 81 1.09
328 0.228 0.748 0.296- 82 1.07
329 0.173 0.088 0.377- 87 1.09
330 0.168 0.993 0.286- 86 1.09
331 0.375 0.909 0.363- 88 1.09
332 0.383 0.008 0.449- 89 1.09
333 0.156 0.264 0.589- 95 1.09
334 0.362 0.104 0.676- 96 1.08
335 0.174 0.240 0.721- 98 1.08
336 0.480 0.069 0.859- 103 1.08
337 0.390 0.164 0.822- 102 1.09
338 0.238 0.991 0.772- 104 1.08
339 0.333 0.901 0.789- 105 1.09
340 0.609 0.114 0.703- 110 1.09
341 0.499 0.052 0.737- 109 1.08
342 0.623 0.871 0.817- 111 1.09
343 0.733 0.926 0.770- 112 1.09
344 0.894 0.037 0.916- 116 1.09
345 0.795 0.998 0.829- 115 1.08
346 0.827 0.193 0.702- 117 1.09
347 0.415 0.829 0.824- 120 1.10
348 0.508 0.819 0.806- 120 1.09
349 0.449 0.858 0.739- 120 1.09
350 0.467 0.961 0.946- 121 1.09
351 0.520 0.878 0.934- 121 1.10
352 0.424 0.879 0.921- 121 1.10
353 0.269 0.245 0.838- 126 1.09
354 0.166 0.177 0.813- 125 1.08
355 0.027 0.347 0.893- 127 1.08
356 0.132 0.415 0.924- 128 1.08
357 0.548 0.340 0.943- 133 1.09
358 0.443 0.419 0.932- 132 1.09
359 0.304 0.230 0.932- 134 1.08
360 0.403 0.155 0.946- 135 1.08
361 0.553 0.966 0.992- 141 1.07
362 0.765 0.111 0.915- 142 1.09
363 0.665 0.900 0.953- 144 1.08
364 0.746 0.766 0.090- 149 1.09
365 0.707 0.878 0.040- 148 1.08
366 0.916 0.907 0.936- 150 1.09
367 0.956 0.791 0.988- 151 1.09
368 0.080 0.562 0.978- 156 1.09
369 0.032 0.651 0.065- 155 1.09
370 0.818 0.632 0.968- 157 1.09
371 0.865 0.539 0.887- 158 1.08
372 0.784 0.363 0.897- 162 1.09
373 0.893 0.421 0.957- 161 1.09
374 0.994 0.461 0.747- 163 1.09
375 0.793 0.683 0.159- 166 1.09
376 0.843 0.604 0.137- 166 1.09
377 0.778 0.639 0.075- 166 1.10
378 0.990 0.732 0.112- 167 1.09
379 0.954 0.661 0.168- 167 1.10
380 0.925 0.752 0.179- 167 1.08
381 0.820 0.247 0.448- 172 1.08
382 0.840 0.351 0.527- 171 1.09
383 0.727 0.234 0.698- 173 1.08
384 0.711 0.132 0.620- 174 1.08
385 0.956 0.968 0.509- 179 1.09
386 0.861 0.055 0.554- 178 1.09
387 0.793 0.092 0.332- 180 1.08
388 0.886 0.012 0.289- 181 1.08
389 0.018 0.838 0.164- 187 1.09
390 0.078 0.734 0.411- 188 1.09
391 0.092 0.721 0.176- 190 1.09
392 0.024 0.483 0.314- 195 1.08
393 0.099 0.578 0.373- 194 1.09
394 0.187 0.641 0.164- 196 1.09
395 0.116 0.543 0.104- 197 1.09
396 0.780 0.485 0.263- 202 1.08
397 0.907 0.475 0.275- 201 1.09
398 0.930 0.466 0.042- 203 1.08
399 0.798 0.487 0.027- 204 1.09
400 0.689 0.651 0.332- 208 1.08
401 0.710 0.534 0.268- 207 1.07
402 0.627 0.622 0.066- 209 1.09
403 0.072 0.363 0.220- 212 1.10
404 0.978 0.345 0.198- 212 1.08
405 0.999 0.400 0.273- 212 1.10
406 0.044 0.485 0.057- 213 1.09
407 0.018 0.394 0.062- 213 1.09
408 0.103 0.420 0.098- 213 1.09
409 0.509 0.975 0.375- 218 1.10
410 0.566 0.861 0.346- 217 1.09
411 0.534 0.911 0.118- 219 1.09
412 0.482 0.026 0.147- 220 1.08
413 0.355 0.249 0.456- 225 1.10
414 0.345 0.167 0.355- 224 1.08
415 0.561 0.082 0.396- 226 1.08
416 0.563 0.151 0.507- 227 1.08
417 0.640 0.253 0.697- 233 1.08
418 0.390 0.354 0.738- 234 1.08
419 0.616 0.335 0.804- 236 1.09
420 0.462 0.548 0.615- 241 1.09
421 0.464 0.432 0.676- 240 1.08
422 0.553 0.533 0.870- 242 1.09
423 0.551 0.652 0.806- 243 1.09
424 0.366 0.746 0.455- 248 1.09
425 0.482 0.735 0.522- 247 1.09
426 0.367 0.639 0.704- 249 1.09
427 0.251 0.648 0.634- 250 1.09
428 0.240 0.951 0.468- 254 1.09
429 0.273 0.823 0.432- 253 1.08
430 0.135 0.735 0.604- 255 1.09
431 0.622 0.666 0.645- 258 1.10
432 0.583 0.730 0.583- 258 1.10
433 0.571 0.633 0.569- 258 1.10
434 0.463 0.741 0.746- 259 1.10
435 0.506 0.794 0.677- 259 1.09
436 0.560 0.746 0.740- 259 1.10
437 0.159 0.095 0.836- 264 1.08
438 0.181 0.045 0.712- 263 1.08
439 0.978 0.931 0.728- 265 1.10
440 0.950 0.001 0.839- 266 1.07
441 0.787 0.195 0.086- 271 1.08
442 0.875 0.100 0.104- 270 1.08
443 0.022 0.213 0.962- 272 1.08
444 0.930 0.299 0.932- 273 1.10
445 0.065 0.151 0.498- 484 1.02
446 0.807 0.295 0.994- 274 1.10
447 0.982 0.269 0.519- 7 1.25
448 0.051 0.074 0.373- 8 1.23
449 0.933 0.238 0.178- 5 1.39 9 1.41
450 0.320 0.965 0.994- 22 1.38 21 1.41
451 0.140 0.664 0.924- 31 1.22
452 0.080 0.895 0.842- 30 1.22
453 0.813 0.639 0.423- 53 1.22
454 0.740 0.876 0.479- 54 1.22
455 0.819 0.908 0.192- 51 1.36 55 1.38
456 0.659 0.402 0.348- 68 1.37 67 1.41
457 0.334 0.539 0.345- 77 1.22
458 0.550 0.670 0.378- 76 1.23
459 0.193 0.195 0.437- 99 1.23
460 0.394 0.074 0.533- 100 1.23
461 0.260 0.139 0.776- 97 1.38 101 1.40
462 0.742 0.074 0.720- 114 1.39 113 1.42
463 0.985 0.991 0.964- 275 1.26
464 0.967 0.287 0.749- 122 1.22
465 0.476 0.095 0.004- 145 1.23
466 0.650 0.240 0.892- 146 1.22
467 0.791 0.968 0.943- 143 1.37 147 1.43
468 0.002 0.484 0.889- 160 1.38 159 1.40
469 0.722 0.315 0.767- 169 1.22
470 0.905 0.408 0.616- 168 1.22
471 0.970 0.964 0.242- 191 1.22
472 0.995 0.857 0.471- 192 1.23
473 0.153 0.682 0.304- 193 1.39 189 1.39
474 0.705 0.514 0.127- 206 1.39 205 1.42
475 0.652 0.795 0.322- 215 1.23
476 0.552 0.782 0.088- 214 1.23
477 0.599 0.255 0.551- 237 1.22
478 0.357 0.301 0.586- 238 1.22
479 0.503 0.411 0.818- 235 1.38 239 1.40
480 0.236 0.703 0.502- 252 1.38 251 1.41
481 0.160 0.042 0.584- 261 1.23
482 0.046 0.838 0.682- 260 1.22
483 0.083 0.772 0.880- 30 1.42 32 1.43 31 1.44
484 0.023 0.160 0.464- 445 1.02 8 1.39 7 1.41
485 0.432 0.625 0.354- 76 1.41 78 1.41 77 1.45
486 0.775 0.752 0.474- 44 1.40 54 1.42 53 1.43
487 0.021 0.208 0.833- 123 1.41 124 1.45 122 1.46
488 0.285 0.111 0.471- 90 1.40 100 1.41 99 1.44
489 0.802 0.353 0.672- 170 1.41 169 1.42 168 1.44
490 0.543 0.184 0.937- 145 1.42 136 1.44 146 1.45
491 0.590 0.809 0.210- 215 1.41 216 1.42 214 1.46
492 0.969 0.927 0.367- 182 1.39 192 1.40 191 1.45
493 0.094 0.953 0.646- 262 1.38 261 1.43 260 1.45
494 0.471 0.251 0.551- 228 1.40 238 1.42 237 1.43
495 0.670 0.718 0.809- 46 1.37
496 0.748 0.719 0.900- 46 1.35
497 0.747 0.807 0.821- 46 1.37
498 0.814 0.553 0.768- 45 1.37
499 0.751 0.588 0.863- 45 1.37
500 0.702 0.592 0.755- 45 1.36
501 0.152 0.909 0.206- 92 1.35
502 0.201 0.803 0.187- 92 1.37
503 0.166 0.839 0.300- 92 1.37
504 0.317 0.871 0.133- 91 1.35
505 0.259 0.972 0.161- 91 1.35
506 0.371 0.952 0.199- 91 1.35
507 0.220 0.462 0.984- 138 1.36
508 0.332 0.436 0.016- 138 1.36
509 0.312 0.513 0.929- 138 1.37
510 0.243 0.475 0.818- 137 1.36
511 0.360 0.453 0.810- 137 1.35
512 0.281 0.375 0.766- 137 1.37
513 0.755 0.195 0.371- 184 1.37
514 0.673 0.109 0.372- 184 1.35
515 0.662 0.203 0.443- 184 1.34
516 0.681 0.004 0.464- 183 1.34
517 0.735 0.022 0.569- 183 1.37
518 0.636 0.082 0.541- 183 1.37
519 0.341 0.084 0.247- 230 1.38
520 0.394 0.190 0.251- 230 1.37
521 0.429 0.116 0.168- 230 1.35
522 0.514 0.303 0.138- 229 1.34
523 0.466 0.321 0.241- 229 1.34
524 0.605 0.009 0.329- 218 1.48
525 0.103 0.149 0.998- 276 1.35
526 0.131 0.089 0.099- 276 1.36
527 0.116 0.032 0.997- 276 1.36
528 0.002 0.085 0.133- 268 1.41
529 0.912 0.991 0.064- 275 1.45
530 0.025 0.950 0.077- 275 1.48
LATTYP: Found a simple cubic cell.
ALAT = 18.3072193500
Lattice vectors:
A1 = ( 18.3072193500, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 18.3072193500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3072193500)
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 : 6135.7429
direct lattice vectors reciprocal lattice vectors
18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000
0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000
0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260
length of vectors
18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260
position of ions in fractional coordinates (direct lattice)
0.958288860 0.168086660 0.356927900
0.940631810 0.229390710 0.398137110
0.901218000 0.287015710 0.367875150
0.941330090 0.163012050 0.283367940
0.916220220 0.227160580 0.251299230
0.890094520 0.286416660 0.292562520
0.980704140 0.224425520 0.467800610
0.014480170 0.125431630 0.396445370
0.008553260 0.237337250 0.165653090
0.062704320 0.215167570 0.214497120
0.135805470 0.219295380 0.194665570
0.029393370 0.271143070 0.101082000
0.102348280 0.277087850 0.082895340
0.157636590 0.247910350 0.127525040
0.236767530 0.249223900 0.103584640
0.257972120 0.176626840 0.066561490
0.298100310 0.127166490 0.106838120
0.323640280 0.061721180 0.079229400
0.243134020 0.155015460 0.994830300
0.260929260 0.085721920 0.968199440
0.298998100 0.036749230 0.012453010
0.271614690 0.909157780 0.980628110
0.295144410 0.837955510 0.000147060
0.251047380 0.776434230 0.992271680
0.203621650 0.917627600 0.946893810
0.164268230 0.854350370 0.933558160
0.184856780 0.784913730 0.955854490
0.286601460 0.265604250 0.169282140
0.249936790 0.311416450 0.050964000
0.103362260 0.846833850 0.882018550
0.135202850 0.730431090 0.921763010
0.018697700 0.746677730 0.843627950
0.963621280 0.797513680 0.828035150
0.895263310 0.775352480 0.805340100
0.004812070 0.673701720 0.825253570
0.934864030 0.652060650 0.801833210
0.876225320 0.701608430 0.797000530
0.794371460 0.685220710 0.778275230
0.783605820 0.702540520 0.697389330
0.774074490 0.774432670 0.673803300
0.768477280 0.791810410 0.600563530
0.786847430 0.647507490 0.644488880
0.780812890 0.663397960 0.570957430
0.772947820 0.735884040 0.548324760
0.765736140 0.604764860 0.791236110
0.740937710 0.732549750 0.827157790
0.792914710 0.822889580 0.371351540
0.812350900 0.751653840 0.353777240
0.830515930 0.734332570 0.282595580
0.793902990 0.880715550 0.323302430
0.811842920 0.863171360 0.251012640
0.826150670 0.790514800 0.232374230
0.802094640 0.705062760 0.417822310
0.766352660 0.824592860 0.446550240
0.781585790 0.972873390 0.182082550
0.779875860 0.999663090 0.111404920
0.745616520 0.065422880 0.095269710
0.747337320 0.012610570 0.236401650
0.717312940 0.079917300 0.219455890
0.713985860 0.108685530 0.148831610
0.659988390 0.171016520 0.133030950
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0.652268060 0.795039310 0.322202880
0.552267940 0.782071930 0.088291250
0.599143420 0.255457430 0.550790680
0.357059170 0.300511370 0.585503300
0.502996760 0.411059950 0.817910500
0.236004760 0.702967020 0.502007590
0.160302000 0.042488280 0.583508870
0.046377730 0.837989450 0.681718940
0.082973430 0.771850880 0.879762110
0.022758500 0.160250860 0.463524540
0.431570330 0.624943550 0.353552680
0.775009740 0.752478710 0.473704350
0.020793910 0.208046160 0.833393580
0.285285360 0.110911260 0.471122790
0.801701230 0.353402540 0.672129960
0.542864000 0.183533530 0.937043020
0.590292910 0.809105320 0.210077110
0.968780480 0.927493640 0.366912070
0.093886440 0.953263370 0.645560240
0.470803140 0.251481300 0.550774140
0.669983310 0.717862770 0.808969210
0.748488920 0.719380630 0.899524130
0.746922690 0.806886330 0.820969260
0.814273710 0.553215440 0.767863170
0.751286320 0.588312940 0.862721550
0.702394220 0.591820440 0.754867960
0.152475610 0.909380780 0.206343800
0.200908270 0.803486660 0.187269340
0.165999080 0.839354750 0.300207420
0.316812080 0.870765610 0.133132060
0.259135540 0.971515750 0.161407730
0.371235510 0.952001690 0.199041580
0.219653910 0.461702320 0.983823800
0.331533650 0.436449740 0.016160450
0.312416190 0.512590620 0.929234440
0.242525860 0.474799650 0.817916950
0.359864950 0.452958470 0.810204100
0.281195430 0.375103340 0.766083970
0.754955670 0.195061210 0.370541670
0.672953530 0.108900370 0.371746020
0.661536440 0.203190860 0.443191490
0.681182900 0.004314500 0.463997450
0.735016760 0.021735610 0.569042590
0.636296780 0.081545620 0.541262640
0.341277900 0.083844820 0.246951500
0.393992950 0.190231270 0.251211860
0.429117890 0.116231200 0.168248750
0.513607830 0.303146260 0.138085080
0.466010630 0.321498550 0.241338740
0.605463470 0.008616720 0.329243970
0.102714710 0.148560810 0.997552870
0.131091670 0.089420270 0.098942650
0.116327320 0.032137460 0.996895120
0.001596860 0.085160230 0.133405570
0.911642260 0.990827180 0.063968200
0.025409680 0.949989030 0.076715730
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
433 433
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
483 483
484 484
485 485
486 486
487 487
488 488
489 489
490 490
491 491
492 492
493 493
494 494
495 495
496 496
497 497
498 498
499 499
500 500
501 501
502 502
503 503
504 504
505 505
506 506
507 507
508 508
509 509
510 510
511 511
512 512
513 513
514 514
515 515
516 516
517 517
518 518
519 519
520 520
521 521
522 522
523 523
524 524
525 525
526 526
527 527
528 528
529 529
530 530
----------------------------------------------------------------------------------------
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)
0.027311630 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.027311630 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.027311630 0.000000000 0.000000000 0.500000000
Length of vectors
0.027311630 0.027311630 0.027311630
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
0.027312 0.000000 0.000000 1.000000
0.000000 0.027312 0.000000 1.000000
0.000000 0.000000 0.027312 1.000000
0.027312 0.027312 0.000000 1.000000
0.000000 0.027312 0.027312 1.000000
0.027312 0.000000 0.027312 1.000000
0.027312 0.027312 0.027312 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 = 3501. Now, NBANDS = 3504. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 3504
number of dos NEDOS = 3000 number of ions NIONS = 530
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 5824 max aug-charges IRDMAX= 3853
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 = 276 170 36 12 36
NGX,Y,Z is equivalent to a cutoff of 10.90, 10.90, 10.90 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.79, 21.79, 21.79 a.u.
SYSTEM = Optical_BPADA6FPDA_6_geofrom1019
POSCAR = Optical_BPADA6FPDA_6_geofrom1019
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. 29.85 29.85 29.85*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
ROPT = -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= -0.766E-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 16.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.73 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 1802.0000 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 = 0.71E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.58 78.12
Fermi-wavevector in a.u.,A,eV,Ry = 1.088188 2.056378 16.111389 1.184154
Thomas-Fermi vector in A = 2.224364
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 2603
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 : 6135.74
direct lattice vectors reciprocal lattice vectors
18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000
0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000
0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260
length of vectors
18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02731163 0.00000000 0.00000000 0.125
0.00000000 0.02731163 0.00000000 0.125
0.00000000 0.00000000 0.02731163 0.125
0.02731163 0.02731163 0.00000000 0.125
0.00000000 0.02731163 0.02731163 0.125
0.02731163 0.00000000 0.02731163 0.125
0.02731163 0.02731163 0.02731163 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)
0.95828886 0.16808666 0.35692790
0.94063181 0.22939071 0.39813711
0.90121800 0.28701571 0.36787515
0.94133009 0.16301205 0.28336794
0.91622022 0.22716058 0.25129923
0.89009452 0.28641666 0.29256252
0.98070414 0.22442552 0.46780061
0.01448017 0.12543163 0.39644537
0.00855326 0.23733725 0.16565309
0.06270432 0.21516757 0.21449712
0.13580547 0.21929538 0.19466557
0.02939337 0.27114307 0.10108200
0.10234828 0.27708785 0.08289534
0.15763659 0.24791035 0.12752504
0.23676753 0.24922390 0.10358464
0.25797212 0.17662684 0.06656149
0.29810031 0.12716649 0.10683812
0.32364028 0.06172118 0.07922940
0.24313402 0.15501546 0.99483030
0.26092926 0.08572192 0.96819944
0.29899810 0.03674923 0.01245301
0.27161469 0.90915778 0.98062811
0.29514441 0.83795551 0.00014706
0.25104738 0.77643423 0.99227168
0.20362165 0.91762760 0.94689381
0.16426823 0.85435037 0.93355816
0.18485678 0.78491373 0.95585449
0.28660146 0.26560425 0.16928214
0.24993679 0.31141645 0.05096400
0.10336226 0.84683385 0.88201855
0.13520285 0.73043109 0.92176301
0.01869770 0.74667773 0.84362795
0.96362128 0.79751368 0.82803515
0.89526331 0.77535248 0.80534010
0.00481207 0.67370172 0.82525357
0.93486403 0.65206065 0.80183321
0.87622532 0.70160843 0.79700053
0.79437146 0.68522071 0.77827523
0.78360582 0.70254052 0.69738933
0.77407449 0.77443267 0.67380330
0.76847728 0.79181041 0.60056353
0.78684743 0.64750749 0.64448888
0.78081289 0.66339796 0.57095743
0.77294782 0.73588404 0.54832476
0.76573614 0.60476486 0.79123611
0.74093771 0.73254975 0.82715779
0.79291471 0.82288958 0.37135154
0.81235090 0.75165384 0.35377724
0.83051593 0.73433257 0.28259558
0.79390299 0.88071555 0.32330243
0.81184292 0.86317136 0.25101264
0.82615067 0.79051480 0.23237423
0.80209464 0.70506276 0.41782231
0.76635266 0.82459286 0.44655024
0.78158579 0.97287339 0.18208255
0.77987586 0.99966309 0.11140492
0.74561652 0.06542288 0.09526971
0.74733732 0.01261057 0.23640165
0.71731294 0.07991730 0.21945589
0.71398586 0.10868553 0.14883161
0.65998839 0.17101652 0.13303095
0.66240826 0.23333169 0.18945691
0.63003550 0.22350144 0.25785270
0.63077114 0.27768037 0.31115627
0.68951403 0.30333351 0.17310676
0.68491836 0.35934452 0.22416424
0.65785522 0.34597938 0.29421215
0.59181370 0.43112704 0.36531584
0.52682136 0.39036442 0.36610182
0.45900217 0.42499386 0.36761929
0.59121440 0.50670355 0.37665186
0.52326554 0.54016327 0.37638216
0.45817343 0.50110060 0.36942820
0.58712111 0.12726403 0.13630495
0.66032565 0.20447966 0.05783380
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0.00159686 0.08516023 0.13340557
0.91164226 0.99082718 0.06396820
0.02540968 0.94998903 0.07671573
position of ions in cartesian coordinates (Angst):
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17.22035287 4.19950604 7.28878340
16.49879561 5.25445956 6.73477106
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1.14794174 3.93911990 3.92684583
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4.72275219 3.23354630 1.21855580
5.45738776 2.32806483 1.95590890
5.92495360 1.12994318 1.45047000
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3.72774621 16.79920975 17.33499268
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9.25734222 14.54367612 12.38565003
10.24926472 13.65050972 13.55544088
2.91706666 1.74702664 15.29766242
3.32162472 0.82640491 13.02644481
17.90840738 17.04860754 13.32932622
17.39768575 0.01171973 15.35665817
14.41401707 3.57667266 1.57315254
16.02308563 1.83167226 1.90525831
0.40290968 3.89468297 17.61696926
17.02003070 5.47898149 17.05797516
1.19456437 2.75566161 9.11713748
14.77342971 5.39438438 18.20637586
17.97682457 4.91938106 9.50876918
0.93603879 1.35841343 6.82360794
17.07657530 4.35203722 3.26055275
5.86055209 17.66801858 18.19743169
2.55489420 12.15327082 16.91398705
1.45825515 16.38250724 15.42284811
14.88063404 11.70330060 7.74610195
13.55636503 16.04550886 8.77427805
14.99043323 16.62506471 3.51777394
12.05650032 7.35696480 6.36192459
6.11377243 9.87384040 6.30984384
10.06983181 12.26293655 6.92578347
3.53773412 3.57306613 8.00110340
7.20510019 1.34921991 9.75392573
4.75276376 2.53646378 14.20123830
13.58520623 1.34792724 13.18811385
18.03989221 18.14179715 17.64965662
17.69495966 5.25146248 13.70634363
8.71337341 1.73462899 0.07753437
11.89781462 4.39953713 16.32726557
14.48220945 17.71228433 17.27015583
0.03430846 8.86073517 16.26750311
13.22646308 5.77054703 14.03880292
16.55970775 7.47445303 11.28460735
17.76409889 17.65549845 4.42492027
18.20787687 15.69671001 8.62969953
2.79287982 12.48967091 5.55880646
12.90283703 9.40159121 2.31749131
11.94121445 14.55495904 5.89863880
10.11049032 14.31756237 1.61636728
10.96865001 4.67671521 10.08344579
6.53676055 5.50152757 10.71893734
9.20847202 7.52536467 14.97366693
4.32059091 12.86937143 9.19036307
2.93468388 0.77784226 10.68242488
0.84904728 15.34125667 12.48037817
1.51901278 14.13044337 16.10599792
0.41664485 2.93374765 8.48584543
7.90085270 11.44097865 6.47256646
14.18827331 13.77579280 8.67220944
0.38067867 3.80874669 15.25711907
5.22278166 2.03047677 8.62494826
14.67692027 6.46981782 12.30483061
9.93833033 3.35998859 17.15465211
10.80662178 14.81246857 3.84592773
17.73567675 16.97982951 6.71713975
1.71879965 17.45160161 11.81841292
8.61909635 4.60392332 10.08314299
12.26553142 13.14207119 14.80997677
13.70275084 13.16985899 16.46778556
13.67407752 14.77184503 15.02966432
14.90708742 10.12783641 14.05743948
13.75396345 10.77037404 15.79403265
12.85888506 10.83458661 13.81953332
2.79140444 16.64823341 3.77758121
3.67807177 14.70960653 3.42838088
3.03898157 15.36625152 5.49596309
5.79994824 15.94129702 2.43727782
4.74405117 17.78575194 2.95492672
6.79628991 17.42850376 3.64389786
4.02125231 8.45248565 18.01107811
6.06945925 7.99018113 0.29585290
5.71947172 9.38410892 17.01169872
4.43997412 8.69226134 14.97378501
6.58812658 8.29241007 14.83258418
5.14790642 6.86709912 14.02486728
13.82113905 3.57102836 6.78358763
12.31990789 1.99366296 6.80563593
12.11089272 3.71985964 8.11360382
12.47056477 0.07898650 8.49450309
13.45611305 0.39791858 10.41758751
11.64882472 1.49287355 9.90901388
6.24784937 1.53496551 4.52099528
7.21291536 3.48260559 4.59899062
7.85595534 2.12787007 3.08016677
9.40273120 5.54976508 2.52795385
8.53135882 5.88574448 4.41824125
11.08435255 0.15774818 6.02754158
1.88042073 2.71973534 18.26241920
2.39992396 1.63703650 1.81136480
2.12962976 0.58834753 18.25037763
0.02923407 1.55904701 2.44228503
16.68963482 18.13929052 1.17107987
0.46518059 17.39165755 1.40445170
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 111539
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 111548
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 111548
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 111548
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 111316
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 111316
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 111316
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 111688
maximum and minimum number of plane-waves per node : 111688 111316
maximum number of plane-waves: 111688
maximum index in each direction:
IXMAX= 29 IYMAX= 29 IZMAX= 29
IXMIN= -30 IYMIN= -30 IZMIN= -30
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 13618123. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 173202. kBytes
fftplans : 123807. kBytes
grid : 347673. kBytes
one-center: 1628. kBytes
wavefun : 12941813. kBytes
initial charge density was supplied:
number of electron 1802.0000118 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5621
Maximum index for augmentation-charges 906 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.097
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 56080
total energy-change (2. order) : 0.6059968E+04 (-0.5858537E+05)
number of electron 1802.0000118 magnetization
augmentation part 1802.0000118 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.99115763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.08409272
PAW double counting = 167072.37350099 -167534.52541891
entropy T*S EENTRO = -0.00011480
eigenvalues EBANDS = -6728.12437918
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6059.96837409 eV
energy without entropy = 6059.96848889 energy(sigma->0) = 6059.96843149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 67512
total energy-change (2. order) :-0.9193721E+04 (-0.8695557E+04)
number of electron 1802.0000118 magnetization
augmentation part 1802.0000118 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.99115763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.08409272
PAW double counting = 167072.37350099 -167534.52541891
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -15921.84557579
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3133.75270772 eV
energy without entropy = -3133.75270772 energy(sigma->0) = -3133.75270772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 65808
total energy-change (2. order) :-0.4213885E+03 (-0.4138849E+03)
number of electron 1802.0000118 magnetization
augmentation part 1802.0000118 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.99115763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.08409272
PAW double counting = 167072.37350099 -167534.52541891
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -16343.23402845
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3555.14116037 eV
energy without entropy = -3555.14116037 energy(sigma->0) = -3555.14116037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 64936
total energy-change (2. order) :-0.3584397E+01 (-0.3583083E+01)
number of electron 1802.0000118 magnetization
augmentation part 1802.0000118 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.99115763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.08409272
PAW double counting = 167072.37350099 -167534.52541891
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -16346.81842504
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.72555697 eV
energy without entropy = -3558.72555697 energy(sigma->0) = -3558.72555697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 65768
total energy-change (2. order) :-0.2780624E-01 (-0.2780569E-01)
number of electron 1802.0000118 magnetization
augmentation part 1802.0000118 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.99115763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.08409272
PAW double counting = 167072.37350099 -167534.52541891
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -16346.84623128
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.75336321 eV
energy without entropy = -3558.75336321 energy(sigma->0) = -3558.75336321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 65072
total energy-change (2. order) :-0.3341494E-03 (-0.3341463E-03)
number of electron 1802.0000118 magnetization
augmentation part 1802.0000118 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.99115763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.08409272
PAW double counting = 167072.37350099 -167534.52541891
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -16346.84656543
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.75369736 eV
energy without entropy = -3558.75369736 energy(sigma->0) = -3558.75369736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 59752
total energy-change (2. order) :-0.5212278E-05 (-0.5212234E-05)
number of electron 1802.0000118 magnetization
augmentation part 1802.0000118 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.99115763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.08409272
PAW double counting = 167072.37350099 -167534.52541891
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -16346.84657064
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.75370257 eV
energy without entropy = -3558.75370257 energy(sigma->0) = -3558.75370257
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -54.8134 2 -54.7403 3 -54.7926 4 -54.6401 5 -56.0062
6 -54.6939 7 -56.8496 8 -56.9464 9 -55.5300 10 -53.9192
11 -53.9070 12 -53.9553 13 -53.9410 14 -54.0698 15 -54.2308
16 -53.9923 17 -53.5918 18 -53.7806 19 -53.9343 20 -54.0935
21 -55.4075 22 -56.1205 23 -54.5585 24 -54.7072 25 -54.5695
26 -54.7884 27 -54.7477 28 -53.3964 29 -53.3634 30 -57.0139
31 -57.1382 32 -55.4099 33 -54.0722 34 -54.1993 35 -54.2291
36 -54.3499 37 -54.8753 38 -56.3483 39 -54.8020 40 -54.2521
41 -54.0680 42 -54.2403 43 -54.0544 44 -55.3475 45 -60.5427
46 -60.5621 47 -54.7481 48 -54.7037 49 -54.6791 50 -54.5782
51 -56.1005 52 -54.4099 53 -57.0697 54 -56.9277 55 -55.4444
56 -53.7245 57 -53.8264 58 -53.8719 59 -53.7425 60 -54.1168
61 -54.4265 62 -54.4151 63 -54.2669 64 -54.2424 65 -54.3233
66 -54.3302 67 -55.7107 68 -56.2743 69 -54.6514 70 -54.8420
71 -54.8765 72 -55.0506 73 -54.8695 74 -53.3649 75 -53.5324
76 -57.2046 77 -57.1866 78 -55.5488 79 -54.3079 80 -54.3461
81 -54.0486 82 -53.9433 83 -54.7726 84 -55.9220 85 -54.7677
86 -54.2647 87 -54.1418 88 -54.2760 89 -54.1500 90 -55.4934
91 -60.1087 92 -60.1902 93 -54.9399 94 -54.8040 95 -54.8222
96 -54.8301 97 -56.4230 98 -54.6906 99 -57.2188 100 -57.1533
101 -55.9818 102 -54.5215 103 -54.5012 104 -54.6063 105 -54.5292
106 -54.5940 107 -54.7433 108 -54.7423 109 -54.4240 110 -54.4670
111 -54.5315 112 -54.6455 113 -56.0603 114 -56.4528 115 -54.7948
116 -54.7324 117 -54.9581 118 -55.3757 119 -55.2344 120 -53.6857
121 -53.8396 122 -57.5907 123 -57.1547 124 -56.0826 125 -54.6896
126 -54.7931 127 -54.9227 128 -54.8615 129 -55.5248 130 -56.6279
131 -55.1351 132 -54.6077 133 -54.5510 134 -54.3331 135 -54.2152
136 -55.7258 137 -60.4442 138 -60.5011 139 -55.2841 140 -54.8409
141 -54.7520 142 -55.0125 143 -56.4572 144 -54.7110 145 -57.1373
146 -57.5288 147 -55.7109 148 -54.2180 149 -54.0873 150 -53.9005
151 -53.9405 152 -54.1900 153 -54.3631 154 -54.1186 155 -54.0862
156 -54.1148 157 -53.9794 158 -54.0904 159 -55.6006 160 -56.2757
161 -54.9359 162 -54.9432 163 -54.9069 164 -55.0955 165 -54.8921
166 -53.5563 167 -53.4507 168 -57.1608 169 -57.1343 170 -55.3809
171 -54.1059 172 -54.0587 173 -54.0474 174 -54.0191 175 -54.5605
176 -55.8190 177 -54.5622 178 -54.2157 179 -54.1186 180 -54.0521
181 -53.9132 182 -55.2726 183 -60.0909 184 -60.1373 185 -54.7411
186 -54.5323 187 -54.5247 188 -54.5362 189 -55.9471 190 -54.4989
191 -56.7923 192 -56.9169 193 -55.5125 194 -54.1152 195 -54.1520
196 -54.2700 197 -54.1761 198 -54.3158 199 -54.4640 200 -54.5703
201 -54.4752 202 -54.6300 203 -54.3820 204 -54.5143 205 -56.0598
206 -56.4836 207 -54.8231 208 -54.8627 209 -55.2017 210 -55.3856
211 -54.9392 212 -53.3625 213 -53.4842 214 -57.6219 215 -57.1001
216 -55.6487 217 -54.2057 218 -55.9264 219 -54.4106 220 -54.3537
221 -55.0144 222 -55.3965 223 -54.7898 224 -54.4484 225 -54.3514
226 -54.1535 227 -54.0435 228 -55.5613 229 -58.1211 230 -59.9657
231 -55.0900 232 -54.7570 233 -54.5382 234 -54.8355 235 -56.0377
236 -54.4473 237 -57.0132 238 -57.2397 239 -55.4363 240 -53.8905
241 -53.8422 242 -53.9834 243 -53.9556 244 -53.9004 245 -54.1508
246 -54.2189 247 -54.0683 248 -54.1155 249 -54.1013 250 -54.1852
251 -55.4974 252 -56.2276 253 -54.7716 254 -54.8449 255 -54.9370
256 -55.1948 257 -55.1121 258 -53.3623 259 -53.4534 260 -57.4708
261 -57.5192 262 -56.2596 263 -55.0105 264 -55.2289 265 -54.7142
266 -55.0345 267 -55.6506 268 -56.3980 269 -54.6524 270 -54.0058
271 -54.0817 272 -54.3528 273 -54.2596 274 -54.3507 275 -57.0797
276 -59.6582 277 -37.9316 278 -37.6129 279 -37.8467 280 -37.2118
281 -37.5252 282 -37.5654 283 -37.4421 284 -37.3177 285 -37.2521
286 -37.4517 287 -37.7062 288 -37.8284 289 -37.6940 290 -37.8356
291 -36.7658 292 -36.7747 293 -36.8741 294 -37.1628 295 -36.9055
296 -36.9343 297 -37.6693 298 -37.3697 299 -37.3449 300 -37.5539
301 -37.1770 302 -37.7436 303 -37.6128 304 -37.2057 305 -37.8502
306 -37.9327 307 -37.8660 308 -37.3771 309 -37.0892 310 -37.5536
311 -37.2504 312 -37.7890 313 -37.5270 314 -37.6511 315 -37.8473
316 -37.7836 317 -37.9423 318 -38.0969 319 -36.8340 320 -36.8466
321 -37.0221 322 -37.2913 323 -37.1537 324 -37.4788 325 -37.6312
326 -37.5042 327 -37.1401 328 -37.3289 329 -37.1403 330 -37.3834
331 -37.6874 332 -37.3503 333 -37.8162 334 -38.2261 335 -38.0379
336 -37.9371 337 -37.9964 338 -38.1822 339 -37.8293 340 -37.7961
341 -37.6982 342 -37.7451 343 -38.0781 344 -37.5145 345 -38.2186
346 -38.0238 347 -37.2282 348 -37.2531 349 -37.1600 350 -37.1278
351 -37.2835 352 -37.1373 353 -38.0060 354 -38.2668 355 -38.2400
356 -37.8365 357 -37.6434 358 -37.5905 359 -37.7931 360 -37.4468
361 -38.0857 362 -38.1199 363 -38.2100 364 -37.5113 365 -37.7478
366 -36.9778 367 -37.1812 368 -37.5204 369 -37.4796 370 -37.4251
371 -37.7807 372 -38.0787 373 -38.3203 374 -38.0590 375 -37.1671
376 -37.0098 377 -37.0737 378 -37.0858 379 -36.9452 380 -37.0917
381 -37.5060 382 -37.2276 383 -37.7016 384 -37.4768 385 -37.2958
386 -37.4543 387 -37.5342 388 -37.2523 389 -37.4414 390 -37.8389
391 -37.8409 392 -37.6287 393 -37.5435 394 -37.7399 395 -37.5512
396 -38.2249 397 -37.7784 398 -37.7584 399 -37.8826 400 -37.9790
401 -38.4327 402 -38.2707 403 -36.7337 404 -36.9575 405 -37.0070
406 -37.0561 407 -37.1547 408 -36.9822 409 -37.7759 410 -37.4455
411 -37.6067 412 -37.5315 413 -37.6186 414 -37.6347 415 -37.4091
416 -37.4056 417 -37.7453 418 -38.0677 419 -37.4205 420 -37.2090
421 -37.5345 422 -37.4583 423 -37.3135 424 -37.5382 425 -37.3066
426 -37.3012 427 -37.5691 428 -37.8523 429 -37.9236 430 -38.0875
431 -36.6723 432 -36.7355 433 -36.7097 434 -36.9413 435 -36.9334
436 -36.9935 437 -38.6544 438 -38.3866 439 -37.8101 440 -38.2248
441 -37.4478 442 -37.0818 443 -37.7642 444 -37.7003 445 -39.9557
446 -37.7138 447 -75.3884 448 -75.5687 449 -77.1583 450 -77.1071
451 -75.8458 452 -75.7632 453 -75.8285 454 -75.6842 455 -77.3298
456 -77.3345 457 -75.8557 458 -75.8920 459 -75.9413 460 -75.9331
461 -77.7698 462 -77.5291 463 -73.9077 464 -76.3310 465 -75.8400
466 -76.1372 467 -77.5995 468 -77.3794 469 -75.9685 470 -75.8903
471 -75.5325 472 -75.6241 473 -76.9982 474 -77.5577 475 -75.8455
476 -76.2466 477 -75.7562 478 -75.8809 479 -76.9566 480 -76.8226
481 -76.2735 482 -76.2366 483 -70.5553 484 -70.1371 485 -70.7415
486 -70.5252 487 -71.1440 488 -70.6655 489 -70.6153 490 -70.8014
491 -70.8664 492 -70.3899 493 -71.0358 494 -70.5759 495 -82.3894
496 -82.3449 497 -82.5320 498 -82.5108 499 -82.3748 500 -82.2235
501 -82.0332 502 -82.0488 503 -82.0805 504 -82.0596 505 -81.9577
506 -82.2055 507 -82.3933 508 -82.2324 509 -82.1034 510 -82.1716
511 -82.3503 512 -82.2964 513 -82.0160 514 -82.2339 515 -82.0332
516 -81.8228 517 -81.8870 518 -82.0651 519 -81.8342 520 -81.9178
521 -82.0952 522 -82.6050 523 -82.6586 524 -80.1648 525 -81.9304
526 -81.4409 527 -81.4451 528 -80.4684 529 -79.4890 530 -79.0199
E-fermi : -0.2735 XC(G=0): -7.3435 alpha+bet : -6.2612
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.8869 2.00000
2 -28.7690 2.00000
3 -28.6885 2.00000
4 -28.6499 2.00000
5 -28.6481 2.00000
6 -28.5826 2.00000
7 -28.4175 2.00000
8 -28.3841 2.00000
9 -28.3397 2.00000
10 -28.2042 2.00000
11 -28.1104 2.00000
12 -26.5657 2.00000
13 -26.5221 2.00000
14 -26.4740 2.00000
15 -26.4310 2.00000
16 -26.4226 2.00000
17 -26.4028 2.00000
18 -26.3960 2.00000
19 -26.3539 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6135.74
direct lattice vectors reciprocal lattice vectors
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0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.244E+03 0.611E+03 0.364E+03 0.252E+03 -.648E+03 -.404E+03 -.802E+01 0.363E+02 0.398E+02 0.674E-01 -.138E+00 0.292E-02
0.186E+03 -.117E+03 0.129E+03 -.221E+03 0.157E+03 -.149E+03 0.354E+02 -.393E+02 0.199E+02 0.979E-01 -.202E+00 0.449E-01
-.344E+03 0.150E+03 -.290E+01 0.393E+03 -.126E+03 0.118E+02 -.487E+02 -.235E+02 -.885E+01 0.978E-01 -.122E+00 0.386E-01
0.221E+03 -.397E+03 -.226E+03 -.269E+03 0.408E+03 0.246E+03 0.486E+02 -.110E+02 -.197E+02 0.239E-01 0.211E+00 -.189E+00
-.344E+03 -.331E+03 -.495E+03 0.377E+03 0.323E+03 0.539E+03 -.325E+02 0.776E+01 -.438E+02 0.110E+00 0.139E+00 -.167E+00
-.224E+03 -.697E+03 0.853E+01 0.242E+03 0.744E+03 -.275E+02 -.173E+02 -.473E+02 0.191E+02 0.117E+00 0.491E-01 -.154E+00
0.330E+03 -.577E+03 0.380E+03 -.368E+03 0.616E+03 -.385E+03 0.374E+02 -.393E+02 0.476E+01 0.869E-01 0.801E-01 -.655E-01
-.206E+03 -.481E+03 0.242E+03 0.256E+03 0.506E+03 -.252E+03 -.498E+02 -.249E+02 0.976E+01 0.368E+00 0.134E+00 -.123E+00
0.168E+03 -.105E+03 0.596E+03 -.179E+03 0.729E+02 -.637E+03 0.112E+02 0.321E+02 0.412E+02 0.171E+00 0.157E+00 -.341E-01
-.261E+03 -.472E+03 0.166E+03 0.292E+03 0.500E+03 -.198E+03 -.309E+02 -.286E+02 0.322E+02 -.132E+00 0.642E-01 0.284E+00
0.168E+03 0.835E+02 0.135E+03 -.195E+03 -.119E+03 -.167E+03 0.279E+02 0.359E+02 0.319E+02 -.151E+00 0.258E-01 0.268E+00
0.223E+03 -.518E+03 -.162E+03 -.259E+03 0.556E+03 0.185E+03 0.364E+02 -.376E+02 -.234E+02 -.451E-01 0.331E-01 0.203E+00
0.216E+03 0.500E+03 -.291E+02 -.230E+03 -.542E+03 -.845E+01 0.144E+02 0.421E+02 0.372E+02 -.636E-01 0.265E-01 0.162E+00
-.148E+03 0.381E+03 -.400E+03 0.173E+03 -.407E+03 0.440E+03 -.243E+02 0.260E+02 -.401E+02 -.404E-01 0.429E-02 0.416E-01
0.436E+03 0.891E+02 -.329E+03 -.481E+03 -.729E+02 0.350E+03 0.449E+02 -.161E+02 -.208E+02 -.347E-01 0.137E-01 0.583E-01
0.320E+03 -.598E+02 -.184E+03 -.364E+03 0.358E+02 0.190E+03 0.444E+02 0.241E+02 -.657E+01 0.157E+00 -.113E+00 0.108E+00
0.148E+03 -.635E+03 -.166E+03 -.158E+03 0.686E+03 0.174E+03 0.950E+01 -.514E+02 -.814E+01 0.123E+00 0.151E-02 0.117E+00
-.148E+03 -.164E+03 0.300E+03 0.163E+03 0.164E+03 -.353E+03 -.158E+02 -.802E+00 0.533E+02 0.677E-01 -.632E-01 0.524E-01
0.226E+02 -.501E+03 0.266E+03 -.121E+02 0.522E+03 -.312E+03 -.105E+02 -.211E+02 0.461E+02 -.240E-01 0.131E+00 -.527E-01
0.265E+03 -.547E+03 -.150E+03 -.290E+03 0.582E+03 0.179E+03 0.251E+02 -.349E+02 -.298E+02 0.176E-01 0.641E-01 0.339E-01
-.635E+02 0.156E+03 -.122E+03 0.978E+02 -.140E+03 0.125E+03 -.342E+02 -.156E+02 -.348E+01 -.227E+00 -.129E+00 0.150E+00
-.105E+03 -.362E+03 0.241E+03 0.115E+03 0.406E+03 -.269E+03 -.107E+02 -.433E+02 0.280E+02 0.831E-01 -.144E+00 -.433E+00
-.244E+03 -.873E+01 -.398E+03 0.275E+03 0.931E+01 0.444E+03 -.309E+02 -.576E-01 -.463E+02 0.153E+00 -.422E+00 -.135E+00
-.222E+03 0.343E+03 0.274E+03 0.240E+03 -.385E+03 -.302E+03 -.183E+02 0.418E+02 0.284E+02 0.117E+00 -.206E+00 -.172E+00
0.221E+02 -.575E+02 -.432E+03 -.245E+02 0.585E+02 0.480E+03 0.240E+01 -.671E+00 -.479E+02 0.384E-01 -.465E+00 -.922E-01
0.249E+03 0.171E+03 -.910E+02 -.283E+03 -.178E+03 0.108E+03 0.340E+02 0.756E+01 -.161E+02 0.698E-01 -.279E+00 -.258E+00
-.191E+03 0.478E+03 -.135E+03 0.210E+03 -.502E+03 0.155E+03 -.185E+02 0.248E+02 -.205E+02 0.101E+00 -.355E+00 -.898E-01
-----------------------------------------------------------------------------------------------
-.242E+02 0.175E+03 -.143E+03 0.276E-11 0.108E-11 0.372E-11 0.236E+02 -.173E+03 0.146E+03 0.568E+00 -.240E+01 -.200E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
17.54360 3.07720 6.53436 -0.093656 0.095026 -0.114035
17.22035 4.19951 7.28878 0.062787 -0.041161 -0.048050
16.49880 5.25446 6.73477 0.102779 0.024621 -0.030857
17.23314 2.98430 5.18768 0.096031 -0.109307 0.157446
16.77344 4.15868 4.60059 0.111050 0.066083 -0.012416
16.29516 5.24349 5.35601 -0.034110 0.037740 -0.020902
17.95397 4.10861 8.56413 0.187751 1.114044 1.400252
0.26509 2.29630 7.25781 0.323582 -0.463235 -0.111015
0.15659 4.34499 3.03265 0.319160 0.024313 -0.158468
1.14794 3.93912 3.92685 -0.014045 0.134979 -0.163142
2.48622 4.01469 3.56379 0.048246 0.031838 -0.124484
0.53811 4.96388 1.85053 -0.062212 -0.297859 0.406426
1.87371 5.07271 1.51758 0.288488 -0.276842 0.307544
2.88589 4.53855 2.33463 -0.450780 0.166918 -0.124598
4.33456 4.56260 1.89635 0.106042 0.034520 0.089598
4.72275 3.23355 1.21856 0.108050 -0.145620 -0.014021
5.45739 2.32806 1.95591 0.063460 0.148815 0.066431
5.92495 1.12994 1.45047 -0.073917 -0.159999 -0.130648
4.45111 2.83790 18.21258 -0.111489 0.118899 -0.108799
4.77689 1.56933 17.72504 0.063509 -0.113838 0.019482
5.47382 0.67278 0.22798 -0.021128 0.110740 -0.173447
4.97251 16.64415 17.95257 0.017407 -0.008401 -0.030289
5.40327 15.34064 0.00269 0.170471 0.108993 0.012216
4.59598 14.21435 18.16574 0.092906 0.062999 -0.134342
3.72775 16.79921 17.33499 0.053293 -0.200189 -0.055890
3.00729 15.64078 17.09085 -0.067631 -0.039353 -0.219202
3.38421 14.36959 17.49904 -0.001334 -0.092601 -0.153678
5.24688 4.86248 3.09909 -0.016741 0.025277 -0.138094
4.57565 5.70117 0.93301 0.035492 -0.107062 0.029976
1.89228 15.50317 16.14731 0.075961 -0.054430 0.023298
2.47519 13.37216 16.87492 0.014076 0.214946 -0.077025
0.34230 13.66959 15.44448 -0.010687 0.063289 0.022186
17.64123 14.60026 15.15902 -0.042629 0.012099 0.043425
16.38978 14.19455 14.74354 -0.074600 -0.004479 0.010848
0.08810 12.33361 15.10810 -0.064095 -0.013666 -0.017019
17.11476 11.93742 14.67934 -0.078254 -0.013788 -0.010378
16.04125 12.84450 14.59086 0.005018 0.031568 0.015582
14.54273 12.54449 14.24806 0.022801 -0.091438 0.188903
14.34564 12.86156 12.76726 -0.065456 -0.001877 -0.017249
14.17115 14.17771 12.33546 -0.023508 0.060453 -0.104749
14.06868 14.49585 10.99465 -0.024564 -0.057773 -0.083916
14.40499 11.85406 11.79880 0.011694 -0.019683 -0.059441
14.29451 12.14497 10.45264 -0.036368 -0.004161 -0.029861
14.15053 13.47199 10.03830 0.066664 -0.030230 0.082158
14.01850 11.07156 14.48533 -0.002873 -0.008085 0.093690
13.56451 13.41095 15.14296 -0.055808 0.011269 0.061959
14.51606 15.06482 6.79841 0.097154 -0.032483 -0.108841
14.87189 13.76069 6.47668 0.047267 0.074418 -0.045523
15.20444 13.44359 5.17354 -0.035965 -0.136676 0.007262
14.53416 16.12345 5.91877 -0.033181 -0.074440 0.029241
14.86259 15.80227 4.59534 -0.156506 0.045964 0.013139
15.12452 14.47213 4.25413 0.026394 0.191049 0.007637
14.68412 12.90774 7.64916 -0.038713 0.302346 0.060727
14.02979 15.09600 8.17509 0.094357 -0.139758 -0.015137
14.30866 17.81061 3.33343 -0.102418 0.086413 0.266518
14.27736 18.30105 2.03951 -0.068732 -0.075860 -0.139981
13.65017 1.19771 1.74412 -0.007821 -0.139870 -0.064641
13.68167 0.23086 4.32786 -0.152911 0.232932 -0.033810
13.13201 1.46306 4.01763 -0.295014 0.168839 -0.069511
13.07110 1.98973 2.72469 0.029088 -0.052558 0.536171
12.08255 3.13084 2.43543 -0.226028 0.180826 0.561574
12.12685 4.27165 3.46843 -0.124252 -0.293280 -0.262084
11.53420 4.09169 4.72057 0.073483 0.026739 0.176218
11.54767 5.08356 5.69641 0.087982 -0.096051 -0.245585
12.62308 5.55319 3.16910 -0.198711 -0.125856 0.148362
12.53895 6.57860 4.10382 -0.213524 0.186870 0.598374
12.04350 6.33392 5.38621 0.083709 -0.089557 0.100275
10.83446 7.89274 6.68792 -0.147799 0.061843 -0.085009
9.64463 7.14649 6.70231 -0.121668 0.073774 0.025760
8.40305 7.78046 6.73009 -0.154579 0.181367 0.004989
10.82349 9.27633 6.89545 -0.105196 0.188712 0.048421
9.57954 9.88889 6.89051 0.090997 0.050442 0.038883
8.38788 9.17376 6.76320 0.111535 -0.089281 0.021761
10.74855 2.32985 2.49536 0.721719 0.288268 -0.265912
12.08873 3.74345 1.05878 -0.022176 -0.173525 0.149367
9.27409 11.33475 6.79040 0.383856 0.152448 0.073588
7.29482 10.12550 6.50871 -0.330746 -0.027948 -0.067647
7.26332 12.62865 6.04293 -0.119631 0.173600 -0.110106
7.94199 13.82428 5.72550 0.103165 -0.103096 -0.086600
7.26214 14.94627 5.24061 0.069251 -0.107337 0.056433
5.87626 12.64303 5.90168 -0.066194 -0.035365 -0.016587
5.23261 13.78310 5.45833 -0.077471 -0.091468 0.064058
5.87364 14.96237 5.10360 -0.036135 -0.131545 0.069251
5.04786 16.19860 4.69156 0.029140 -0.018344 -0.190701
4.99149 17.27492 5.76961 0.079794 -0.008106 0.035478
3.95842 18.21480 5.87028 -0.031025 0.120810 0.097640
4.01864 0.93610 6.80353 0.006162 0.111038 -0.023485
6.06896 17.38022 6.64323 0.105592 -0.055659 -0.010401
6.16831 0.10766 7.54630 0.114899 -0.033577 -0.029613
5.14354 1.05916 7.62598 0.036780 -0.074012 -0.090957
5.59928 16.84694 3.42371 -0.060383 -0.172548 0.031647
3.63178 15.74541 4.32555 -0.201664 -0.122577 0.130891
5.55231 2.75907 10.74318 0.030835 -0.017055 0.158981
4.48206 3.48697 10.25774 -0.268226 0.132534 -0.252021
3.66718 4.19715 11.12998 0.079250 -0.134799 -0.047367
5.82296 2.55498 12.06820 -0.222796 0.154929 -0.023448
4.84340 3.04969 12.92368 -0.075417 -0.068411 0.230074
3.85373 3.95343 12.48645 0.121389 -0.097016 -0.019228
4.30470 3.11404 8.84492 -0.245517 0.059151 -0.172286
6.14870 1.96667 9.68877 0.019496 -0.238497 -0.066820
5.67859 1.53013 14.50608 -0.147763 0.083453 -0.007135
6.91223 1.94824 14.96254 -0.006779 -0.070266 0.010966
7.83372 0.97955 15.29066 0.068435 0.021237 -0.009388
5.35366 0.18273 14.38129 0.041848 0.102579 0.010232
6.34706 17.54002 14.58701 0.038763 0.023487 0.014261
7.61354 17.94107 14.99645 0.102913 0.030226 0.027291
8.76125 16.98576 15.19442 -0.190100 0.105043 -0.055519
10.05829 17.57875 14.51803 0.096382 0.023621 -0.011512
10.05782 0.46233 13.75823 0.049198 0.042677 -0.030679
11.22099 1.11301 13.34692 0.052013 0.046401 0.008843
11.31002 16.94228 14.53902 0.074581 -0.063889 0.060452
12.49432 17.54077 14.06256 0.014026 0.016970 0.056649
12.47652 0.55181 13.58679 0.096310 0.062187 -0.011706
14.66072 1.71815 13.98234 0.291603 0.182783 -0.200904
15.05966 0.91618 15.04431 0.077631 -0.026274 -0.069349
16.10040 1.27398 15.88564 -0.100177 -0.015912 -0.070220
15.40760 2.90138 13.70400 -0.145015 -0.028095 -0.029381
16.52485 3.20966 14.49817 -0.170974 0.030097 -0.394572
16.90582 2.34394 15.52319 -0.039233 0.332946 -0.021204
8.44684 15.64505 14.58392 -0.014899 -0.019936 0.050961
8.69313 16.68296 16.72020 0.015407 0.088532 -0.048625
17.60795 4.24523 14.38365 0.048157 0.024913 0.030669
0.04236 2.49451 15.64234 0.310048 -0.088405 -0.134326
1.54759 4.60940 15.59029 -0.068338 -0.186521 -0.175909
2.84572 4.17775 15.36570 0.085654 -0.123415 -0.168917
3.98423 4.92780 15.64966 -0.025262 0.089462 -0.098703
1.45422 5.88391 16.15114 0.328617 0.230303 -0.000392
2.60171 6.62908 16.47503 0.222547 0.354699 0.097872
3.93238 6.17974 16.27144 -0.097647 0.003839 -0.023633
5.30436 6.99809 16.46261 -0.088473 -0.134317 0.065392
6.60581 6.10972 16.78863 -0.066381 0.111002 -0.058791
7.91093 6.60590 17.01936 -0.004570 0.009615 -0.046982
9.03983 5.76310 17.18161 -0.023044 -0.029479 -0.019788
6.51250 4.72917 16.98632 -0.091524 0.080386 -0.025473
7.59119 3.89103 17.17687 -0.082915 0.092649 -0.033977
8.90538 4.36462 17.16458 0.054632 -0.028551 -0.036134
5.39120 7.72075 15.06694 -0.152912 -0.028156 0.005687
5.26745 8.20036 17.52982 0.123721 0.251462 -0.001803
11.85379 1.97690 16.85820 -0.059862 -0.127957 0.068222
10.80410 1.22204 17.36901 -0.144732 0.076283 0.161820
10.93077 18.20134 17.70273 -0.071226 0.057287 0.082462
13.13312 1.40871 16.87582 -0.031309 -0.015486 0.028839
13.25101 0.00884 17.17862 -0.086049 -0.042002 0.062158
12.10959 17.55695 17.41034 -0.008448 -0.016827 0.131172
9.67613 2.06876 17.69400 -0.313822 -0.089816 0.279671
11.31792 3.39369 16.69534 -0.129357 0.084498 0.008870
14.74061 16.43372 17.84918 -0.061041 0.048312 -0.020155
13.90385 15.71666 0.40507 0.006513 -0.091351 0.034932
14.35712 14.53407 0.99184 -0.032927 0.097438 -0.060631
16.04311 15.97336 17.64936 -0.052399 -0.036240 -0.021370
16.47896 14.80433 18.26810 0.040960 0.076611 -0.050712
15.65300 14.04709 0.79575 0.054260 -0.052345 -0.007059
16.17073 12.76668 1.46902 0.051418 -0.029688 -0.021909
16.84254 11.85920 0.44696 -0.064204 0.109074 0.085267
18.19590 11.50435 0.47217 0.046984 -0.031785 -0.065790
0.40150 10.53655 17.91708 0.002721 0.058931 0.049386
16.02446 11.27939 17.79527 0.027095 -0.027459 -0.051413
16.50890 10.30406 16.95728 -0.064484 0.019776 -0.036948
17.83762 9.89868 17.05994 0.034485 -0.130415 -0.114531
17.32770 8.16017 15.65208 0.010893 -0.014297 -0.041875
16.29400 7.62902 16.44449 0.104346 -0.037899 0.034578
15.17401 7.07328 15.85617 -0.043498 -0.034202 -0.027435
17.33567 8.09080 14.26203 0.006420 0.003737 -0.066770
16.21114 7.52367 13.69320 0.060859 0.017522 -0.091446
15.16795 7.05238 14.47516 -0.019662 0.020346 0.054673
15.02236 11.97156 2.09877 0.037012 -0.000902 -0.013492
17.22641 13.02902 2.53356 0.037711 0.062381 -0.082045
15.91184 7.20397 12.27671 -0.037713 0.036624 0.093190
14.20361 6.37204 13.63526 0.535382 0.409887 -0.173658
14.32763 5.51480 11.32476 0.084046 0.038758 0.186976
14.80456 5.57075 10.01412 0.153857 0.036040 -0.037217
14.65831 4.45272 9.21028 0.000466 -0.002842 0.230729
13.64664 4.37803 11.75112 0.090334 -0.081462 0.074736
13.51033 3.27971 10.94153 0.017883 -0.070135 0.090736
14.04815 3.27991 9.67487 0.029011 0.045432 0.029414
13.74885 2.13666 8.73479 -0.106588 -0.221666 -0.049212
14.94119 1.37869 8.19669 0.035577 0.183223 0.038438
15.84591 0.78169 9.07707 0.004103 0.151101 0.197862
16.82555 18.21830 8.62378 0.062463 0.026355 0.195408
15.10858 1.18830 6.83202 0.154758 -0.032861 0.044609
16.08551 0.34513 6.36439 0.083519 0.009903 0.019486
16.90523 17.96005 7.25143 -0.020091 0.090411 0.039022
12.81977 1.02372 9.38339 0.168948 -0.003840 -0.046670
12.99626 2.84585 7.60304 0.041587 0.012005 -0.086456
0.32866 14.89712 6.38036 -0.005808 0.112510 0.135737
0.10815 15.45529 5.12642 0.057827 0.016585 -0.049485
0.53149 14.85744 3.95591 0.028258 0.022673 0.106796
1.10819 13.77767 6.54852 -0.055104 0.067544 0.055716
1.66206 13.27333 5.38026 0.100243 -0.110604 0.029589
1.28368 13.69875 4.09776 0.041879 -0.068346 0.093559
17.92056 16.80795 5.29363 -0.056301 0.340662 -0.104809
18.18230 15.84290 7.41030 0.013044 -0.028641 0.265437
2.57938 11.26319 4.95104 -0.061716 -0.005861 0.048988
1.85270 10.39745 5.74728 -0.031536 0.009261 -0.003227
1.08212 9.44884 5.12370 0.013137 -0.018890 -0.037908
2.78869 11.07466 3.59441 -0.013598 0.007199 0.140170
2.03029 10.08263 2.98666 -0.027103 -0.063315 0.081011
1.10483 9.33168 3.72424 -0.061649 -0.039766 -0.038170
0.23637 8.28384 3.04960 -0.026272 -0.042476 0.026720
17.05030 8.62641 2.90330 0.045814 -0.050066 -0.013063
16.21151 8.74975 4.01415 -0.002904 -0.039375 -0.028386
14.83375 8.89781 3.88136 0.012641 0.021074 -0.003049
16.41761 8.62349 1.65549 0.062730 -0.016970 0.015147
15.04679 8.81518 1.49814 -0.010280 0.000760 0.008251
14.24089 9.02393 2.61038 0.025730 -0.034256 -0.005974
12.38137 10.50537 2.98003 0.146669 -0.141219 0.131104
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12.38464 11.79213 5.02584 -0.147169 0.065439 -0.017209
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7.90085 11.44098 6.47257 0.247930 0.023248 0.035531
14.18827 13.77579 8.67221 0.053528 0.001535 0.084551
0.38068 3.80875 15.25712 -0.135605 -0.018622 -0.032225
5.22278 2.03048 8.62495 -0.174223 0.028978 -0.058381
14.67692 6.46982 12.30483 -0.031222 -0.025799 -0.114712
9.93833 3.35999 17.15465 0.055577 0.029204 0.054357
10.80662 14.81247 3.84593 -0.323409 0.084373 -0.352912
17.73568 16.97983 6.71714 -0.000785 -0.023892 -0.298349
1.71880 17.45160 11.81841 0.075049 -0.007531 -0.036490
8.61910 4.60392 10.08314 0.293130 -0.107069 -0.004407
12.26553 13.14207 14.80998 -0.012737 -0.010622 0.107140
13.70275 13.16986 16.46779 0.062629 -0.037033 0.020495
13.67408 14.77185 15.02966 0.002073 -0.071952 0.024073
14.90709 10.12784 14.05744 0.066702 0.065863 0.024706
13.75396 10.77037 15.79403 0.072534 -0.010247 -0.107692
12.85889 10.83459 13.81953 0.050739 -0.060771 0.056814
2.79140 16.64823 3.77758 -0.002077 0.134515 -0.126385
3.67807 14.70961 3.42838 -0.117918 0.014486 0.150824
3.03898 15.36625 5.49596 -0.006935 0.223745 -0.049711
5.79995 15.94130 2.43728 0.062644 -0.170407 0.019613
4.74405 17.78575 2.95493 0.064831 -0.029226 0.038293
6.79629 17.42850 3.64390 0.096767 0.004533 0.135010
4.02125 8.45249 18.01108 -0.024245 0.059557 0.030259
6.06946 7.99018 0.29585 -0.060472 -0.112635 0.081195
5.71947 9.38411 17.01170 -0.015911 -0.087075 -0.031536
4.43997 8.69226 14.97379 -0.135967 -0.037876 -0.108108
6.58813 8.29241 14.83258 0.006829 0.132882 -0.013954
5.14791 6.86710 14.02487 0.141564 -0.023050 0.056458
13.82114 3.57103 6.78359 -0.055545 -0.008177 -0.073402
12.31991 1.99366 6.80564 -0.079596 0.029300 0.004148
12.11089 3.71986 8.11360 -0.224404 -0.000515 -0.039238
12.47056 0.07899 8.49450 0.042054 0.064440 -0.112036
13.45611 0.39792 10.41759 0.016048 0.023281 -0.105059
11.64882 1.49287 9.90901 -0.094444 0.049823 0.023056
6.24785 1.53497 4.52100 -0.127084 0.004091 -0.053225
7.21292 3.48261 4.59899 0.190520 -0.077686 -0.009363
7.85596 2.12787 3.08017 0.053981 -0.013049 -0.032098
9.40273 5.54977 2.52795 -0.046735 0.149579 0.076380
8.53136 5.88574 4.41824 0.030046 0.073212 -0.206269
11.08435 0.15775 6.02754 -0.124789 -0.370389 0.006116
1.88042 2.71974 18.26242 0.105730 0.420001 -0.167598
2.39992 1.63704 1.81136 -0.286605 0.102252 -0.110760
2.12963 0.58835 18.25038 -0.179876 0.045060 0.053244
0.02923 1.55905 2.44229 0.047015 -0.154123 0.031905
16.68963 18.13929 1.17108 0.237816 -0.014319 0.071861
0.46518 17.39166 1.40445 -0.034468 0.367897 -0.306874
-----------------------------------------------------------------------------------
total drift: 0.003750 0.014584 0.028975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -3558.7537025741 eV
energy without entropy= -3558.7537025741 energy(sigma->0) = -3558.75370257
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
--------------------------------------------------------------------------------------
287.445 0.000 -3.113 -0.000 0.640 0.001
-3.113 0.000 290.517 0.000 0.098 0.000
0.640 -0.001 0.098 -0.000 288.037 0.000
--------------------------------------------------------------------------------------
sumrule: sum of plasma frequencies squared should yield (valence only): 404.959
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
0.23475 0.00720 0.00832 0.01193 -0.00210 0.00348 -0.00101
0.46951 0.01663 0.01898 0.03777 -0.00481 0.01056 -0.00316
0.70426 0.03859 0.04466 0.19154 -0.01007 0.04905 -0.01336
0.93901 0.08282 0.06170 0.10720 -0.01929 0.02328 -0.01662
1.17376 0.19752 0.10901 0.08696 -0.03252 0.03996 0.00143
1.40852 0.30998 0.22570 0.16353 -0.11481 0.10765 -0.06678
1.64327 0.28859 0.79020 0.32005 -0.32567 0.39033 -0.18983
1.87802 0.34116 0.73634 0.41268 -0.30209 0.37528 -0.18686
2.11277 0.39831 0.66097 0.68054 -0.19374 0.29456 -0.18396
2.34753 0.36922 0.71520 0.59245 -0.13883 0.24627 -0.06510
2.58228 0.54597 0.80685 0.65075 -0.15748 0.17201 -0.01320
2.81703 0.86632 1.01397 1.07521 -0.14618 0.21290 0.18661
3.05178 1.50436 1.49252 1.75137 -0.16798 0.14859 0.45146
3.28654 1.67848 2.20009 2.00553 -0.29493 0.47543 0.20627
3.52129 1.81218 2.34594 1.74773 -0.55505 0.28857 -0.04577
3.75604 1.86484 2.10598 2.14476 -0.37867 0.19467 0.02326
3.99079 1.93936 1.90393 1.94395 -0.24230 0.14390 0.11186
4.22555 2.29360 2.29183 1.93390 -0.24680 -0.05414 0.01985
4.46030 2.61916 3.42341 2.35931 -0.30076 -0.19885 0.02913
4.69505 2.88715 2.95384 2.41058 -0.34549 -0.11977 0.16213
4.92981 2.58301 2.68687 2.42520 -0.20019 -0.01128 0.13351
5.16456 2.09497 2.38848 2.07710 -0.08102 -0.13206 0.05835
5.39931 1.56798 1.74328 1.51700 -0.13478 -0.04564 0.17955
5.63406 1.09772 1.24825 1.13772 -0.11677 0.00127 0.07711
5.86882 0.85279 0.94009 0.92861 -0.08034 -0.03483 -0.00657
6.10357 0.68904 0.77162 0.72268 -0.06209 -0.01469 0.01067
6.33832 0.71636 0.78063 0.67863 -0.06895 -0.00984 0.01130
6.57307 0.73789 0.77913 0.76918 -0.06499 -0.00032 0.01513
6.80783 0.69894 0.71037 0.73086 -0.03866 -0.01682 0.01574
7.04258 0.68135 0.72865 0.67415 -0.02395 -0.04209 -0.00620
7.27733 0.73608 0.81881 0.72580 0.00073 -0.08111 -0.01070
7.51208 0.71471 0.78746 0.73609 0.02979 -0.04747 -0.01824
7.74684 0.67762 0.76059 0.72546 -0.00368 -0.01350 -0.01986
7.98159 0.68661 0.75219 0.73262 -0.00831 -0.01645 -0.00855
8.21634 0.71097 0.77608 0.73758 0.00156 -0.02717 0.01057
8.45110 0.76253 0.80613 0.77345 0.01556 -0.02023 0.00650
8.68585 0.82675 0.83531 0.81581 0.00385 -0.01015 -0.01221
8.92060 0.89473 0.88381 0.90151 0.00218 -0.01833 -0.01522
9.15535 0.96992 0.95668 1.00022 -0.01513 -0.01229 -0.01757
9.39011 1.07790 1.05209 1.09235 -0.02468 -0.01009 -0.03199
9.62486 1.19602 1.19839 1.21045 -0.01362 -0.01117 -0.03035
9.85961 1.30503 1.33637 1.35036 0.00503 -0.01821 -0.03763
10.09436 1.43367 1.44989 1.49094 0.04267 -0.03212 -0.02675
10.32912 1.57536 1.58861 1.63086 0.04478 -0.04030 -0.01688
10.56387 1.73466 1.70385 1.75541 0.03028 -0.05908 -0.01666
10.79862 1.83131 1.79532 1.86011 0.01945 -0.06959 -0.01803
11.03337 1.94479 1.85790 1.94227 0.02665 -0.06816 -0.00832
11.26813 2.03251 1.94939 1.99687 0.03795 -0.06631 -0.01462
11.50288 2.11102 2.06726 2.05730 0.04573 -0.07006 -0.00870
11.73763 2.20197 2.17925 2.11283 0.04847 -0.06564 -0.01911
11.97238 2.28347 2.21658 2.14688 0.02136 -0.05489 -0.01295
12.20714 2.32008 2.25731 2.16429 -0.00078 -0.05082 0.01400
12.44189 2.33409 2.32290 2.20161 -0.02064 -0.03129 0.02031
12.67664 2.33993 2.37780 2.23341 -0.04538 0.00474 0.01804
12.91140 2.34357 2.43048 2.28725 -0.05079 0.04640 0.00915
13.14615 2.35612 2.48335 2.33617 -0.05456 0.06944 -0.00044
13.38090 2.44310 2.52835 2.46292 -0.02691 0.06323 -0.03157
13.61565 2.48733 2.55715 2.47439 -0.02200 0.06573 0.02158
13.85041 2.36785 2.42835 2.38790 -0.05979 0.05094 0.03214
14.08516 2.30871 2.34710 2.30864 -0.05008 0.03310 0.01735
14.31991 2.24406 2.29056 2.27495 -0.02671 0.03011 0.01155
14.55466 2.18876 2.21393 2.21073 -0.03208 0.02022 0.01890
14.78942 2.11888 2.13271 2.10422 -0.02884 0.02466 0.01432
15.02417 2.02902 2.03491 1.97656 -0.05083 0.02420 0.01968
15.25892 1.91777 1.93715 1.88379 -0.05656 0.00890 0.01310
15.49367 1.82188 1.84640 1.80253 -0.05809 0.00238 0.01781
15.72843 1.73479 1.74951 1.71897 -0.04805 0.00181 0.01789
15.96318 1.65695 1.68937 1.64511 -0.03803 -0.00450 0.01680
16.19793 1.58066 1.62913 1.57635 -0.04236 -0.00061 0.01798
16.43269 1.49492 1.55093 1.51022 -0.05036 0.00148 0.02890
16.66744 1.42881 1.48886 1.44702 -0.05829 0.00247 0.03839
16.90219 1.37688 1.42764 1.38928 -0.05395 0.00688 0.03612
17.13694 1.32303 1.36212 1.31817 -0.06066 0.00291 0.02722
17.37170 1.27969 1.29827 1.25013 -0.05779 -0.00115 0.01948
17.60645 1.22127 1.23414 1.19954 -0.05735 -0.00593 0.01768
17.84120 1.16297 1.17182 1.15388 -0.05114 -0.01109 0.01726
18.07595 1.10805 1.11289 1.11260 -0.04706 -0.00685 0.01877
18.31071 1.05277 1.06496 1.07569 -0.04362 -0.00361 0.01744
18.54546 1.00469 1.02139 1.04154 -0.03321 -0.00009 0.01862
18.78021 0.95621 0.98208 0.99453 -0.02352 0.00359 0.02039
19.01496 0.90363 0.94558 0.94960 -0.02143 0.00609 0.01763
19.24972 0.86142 0.90167 0.90324 -0.02516 0.00485 0.01158
19.48447 0.82033 0.85983 0.85749 -0.02448 0.00891 0.00605
19.71922 0.78321 0.81909 0.81750 -0.02560 0.00758 0.00550
19.95397 0.74989 0.78346 0.78457 -0.02050 0.00647 0.00436
20.18873 0.71875 0.74878 0.74911 -0.01673 0.00546 0.00219
20.42348 0.69420 0.71636 0.71185 -0.01400 0.00384 0.00178
20.65823 0.66543 0.68342 0.68486 -0.00874 0.00153 0.00064
20.89299 0.64217 0.65488 0.66106 -0.00451 -0.00046 -0.00003
21.12774 0.62111 0.62860 0.64089 -0.00148 -0.00171 -0.00211
21.36249 0.60418 0.60513 0.62259 0.00245 -0.00343 -0.00267
21.59724 0.58567 0.58669 0.60414 0.00401 -0.00452 -0.00280
21.83200 0.56724 0.56856 0.58516 0.00671 -0.00583 -0.00481
22.06675 0.55105 0.55291 0.56860 0.00892 -0.00861 -0.00421
22.30150 0.53515 0.53355 0.55571 0.00930 -0.00981 -0.00759
22.53625 0.52233 0.51600 0.53968 0.00892 -0.00635 -0.00950
22.77101 0.50961 0.50010 0.52053 0.00823 -0.00610 -0.00993
23.00576 0.49811 0.48773 0.50917 0.00756 -0.00557 -0.00956
23.24051 0.48843 0.47685 0.49659 0.00864 -0.00601 -0.00903
23.47526 0.47623 0.46599 0.48314 0.00992 -0.00596 -0.00862
23.71002 0.46270 0.45722 0.47360 0.01030 -0.00509 -0.00769
23.94477 0.44869 0.44688 0.45978 0.01061 -0.00290 -0.00717
24.17952 0.43955 0.43481 0.44636 0.01138 -0.00217 -0.00676
24.41428 0.43027 0.42328 0.43525 0.01274 -0.00236 -0.00528
24.64903 0.41990 0.41041 0.42187 0.01244 -0.00176 -0.00319
24.88378 0.41023 0.40142 0.40987 0.01113 -0.00056 -0.00340
25.11853 0.40335 0.39449 0.40057 0.01183 0.00042 -0.00314
25.35329 0.39216 0.38485 0.39233 0.01125 -0.00046 -0.00316
25.58804 0.38237 0.37412 0.38308 0.01181 0.00147 -0.00307
25.82279 0.37185 0.36504 0.37345 0.01146 0.00258 -0.00345
26.05754 0.36197 0.35462 0.36547 0.01118 0.00354 -0.00421
26.29230 0.35332 0.34425 0.35655 0.01139 0.00261 -0.00417
26.52705 0.34433 0.33444 0.34822 0.01160 0.00316 -0.00393
26.76180 0.33665 0.32486 0.33767 0.01143 0.00393 -0.00330
26.99655 0.32770 0.31645 0.32792 0.01094 0.00375 -0.00280
27.23131 0.32099 0.30776 0.31999 0.01176 0.00299 -0.00312
27.46606 0.31390 0.30093 0.31313 0.01252 0.00251 -0.00365
27.70081 0.30817 0.29307 0.30627 0.01238 0.00210 -0.00369
27.93556 0.30173 0.28681 0.29932 0.01137 0.00257 -0.00342
28.17032 0.29439 0.28024 0.29319 0.01200 0.00177 -0.00376
28.40507 0.28884 0.27404 0.28740 0.01218 0.00103 -0.00478
28.63982 0.28330 0.26769 0.28141 0.01229 0.00105 -0.00555
28.87458 0.27590 0.26276 0.27488 0.01221 0.00025 -0.00622
29.10933 0.27019 0.25796 0.26945 0.01215 0.00049 -0.00591
29.34408 0.26552 0.25208 0.26388 0.01168 0.00047 -0.00516
29.57883 0.26076 0.24655 0.25911 0.01114 0.00033 -0.00428
29.81359 0.25645 0.24197 0.25509 0.01135 -0.00004 -0.00449
30.04834 0.25162 0.23789 0.25016 0.01172 0.00008 -0.00441
30.28309 0.24540 0.23207 0.24545 0.01177 0.00032 -0.00381
30.51784 0.24088 0.22619 0.23998 0.01212 0.00028 -0.00379
30.75260 0.23435 0.21999 0.23399 0.01129 -0.00054 -0.00384
30.98735 0.22712 0.21347 0.22669 0.01159 0.00018 -0.00329
31.22210 0.22016 0.20741 0.21959 0.01062 0.00016 -0.00300
31.45685 0.21349 0.20052 0.21228 0.01050 -0.00034 -0.00358
31.69161 0.20629 0.19340 0.20494 0.01073 -0.00062 -0.00379
31.92636 0.19966 0.18708 0.19909 0.01016 -0.00065 -0.00392
32.16111 0.19362 0.18169 0.19305 0.00958 -0.00086 -0.00313
32.39587 0.18783 0.17698 0.18732 0.00969 -0.00149 -0.00213
32.63062 0.18179 0.17125 0.18065 0.00942 -0.00145 -0.00157
32.86537 0.17453 0.16479 0.17414 0.00884 -0.00129 -0.00145
33.10012 0.16893 0.15856 0.16725 0.00859 -0.00144 -0.00177
33.33488 0.16243 0.15202 0.16083 0.00794 -0.00123 -0.00153
33.56963 0.15658 0.14616 0.15490 0.00695 -0.00134 -0.00153
33.80438 0.14996 0.13917 0.14854 0.00597 -0.00100 -0.00099
34.03913 0.14340 0.13328 0.14223 0.00475 -0.00148 -0.00119
34.27389 0.13597 0.12712 0.13542 0.00428 -0.00122 -0.00105
34.50864 0.12817 0.12049 0.12866 0.00319 -0.00073 -0.00137
34.74339 0.12032 0.11355 0.12064 0.00270 -0.00058 -0.00104
34.97814 0.11158 0.10684 0.11291 0.00254 -0.00062 -0.00073
35.21290 0.10343 0.09988 0.10546 0.00177 0.00004 -0.00078
35.44765 0.09607 0.09360 0.09794 0.00147 0.00030 -0.00088
35.68240 0.08984 0.08758 0.09108 0.00120 0.00040 -0.00090
35.91715 0.08363 0.08160 0.08423 0.00093 0.00025 -0.00090
36.15191 0.07757 0.07588 0.07799 0.00069 0.00013 -0.00075
36.38666 0.07216 0.07048 0.07230 0.00051 -0.00004 -0.00061
36.62141 0.06689 0.06607 0.06738 0.00021 0.00016 -0.00065
36.85617 0.06264 0.06279 0.06359 0.00033 0.00007 -0.00034
37.09092 0.05919 0.05938 0.06036 0.00027 -0.00020 -0.00003
37.32567 0.05600 0.05636 0.05719 -0.00000 0.00004 0.00016
37.56042 0.05281 0.05378 0.05446 -0.00021 0.00010 0.00001
37.79518 0.05052 0.05200 0.05207 -0.00023 0.00015 0.00001
38.02993 0.04890 0.05011 0.05023 -0.00013 0.00016 0.00002
38.26468 0.04725 0.04859 0.04825 -0.00030 0.00016 -0.00004
38.49943 0.04578 0.04708 0.04674 -0.00035 0.00008 -0.00012
38.73419 0.04381 0.04507 0.04486 -0.00032 -0.00010 0.00017
38.96894 0.04200 0.04313 0.04275 -0.00020 -0.00009 0.00005
39.20369 0.03979 0.04095 0.04065 -0.00016 -0.00018 0.00006
39.43844 0.03759 0.03860 0.03855 -0.00017 -0.00024 -0.00005
39.67320 0.03527 0.03588 0.03597 -0.00019 -0.00023 -0.00006
39.90795 0.03298 0.03348 0.03344 -0.00022 -0.00031 0.00003
40.14270 0.03083 0.03159 0.03118 -0.00009 -0.00047 -0.00012
40.37745 0.02895 0.02988 0.02939 -0.00009 -0.00055 -0.00003
40.61221 0.02740 0.02816 0.02773 0.00001 -0.00054 -0.00007
40.84696 0.02606 0.02687 0.02638 0.00016 -0.00049 0.00003
41.08171 0.02483 0.02553 0.02524 0.00025 -0.00060 0.00001
41.31647 0.02379 0.02422 0.02396 0.00028 -0.00065 -0.00006
41.55122 0.02264 0.02306 0.02249 0.00028 -0.00062 -0.00002
41.78597 0.02110 0.02156 0.02124 0.00015 -0.00050 -0.00011
42.02072 0.01966 0.02026 0.01991 0.00019 -0.00048 -0.00011
42.25548 0.01842 0.01900 0.01868 0.00010 -0.00040 -0.00003
42.49023 0.01750 0.01810 0.01763 0.00006 -0.00032 -0.00017
42.72498 0.01675 0.01723 0.01680 -0.00001 -0.00038 -0.00018
42.95973 0.01579 0.01631 0.01583 0.00001 -0.00039 -0.00015
43.19449 0.01499 0.01519 0.01494 -0.00008 -0.00032 -0.00021
43.42924 0.01402 0.01420 0.01384 -0.00010 -0.00028 -0.00025
43.66399 0.01297 0.01314 0.01282 -0.00013 -0.00024 -0.00024
43.89874 0.01195 0.01211 0.01187 -0.00001 -0.00022 -0.00018
44.13350 0.01116 0.01113 0.01105 0.00007 -0.00025 -0.00013
44.36825 0.01040 0.01043 0.01033 0.00014 -0.00025 -0.00010
44.60300 0.00980 0.00990 0.00971 0.00015 -0.00025 -0.00008
44.83776 0.00930 0.00934 0.00913 0.00016 -0.00026 -0.00002
45.07251 0.00886 0.00881 0.00866 0.00022 -0.00018 0.00001
45.30726 0.00845 0.00846 0.00822 0.00022 -0.00015 0.00002
45.54201 0.00808 0.00813 0.00790 0.00024 -0.00013 0.00001
45.77677 0.00776 0.00779 0.00760 0.00026 -0.00014 -0.00002
46.01152 0.00746 0.00741 0.00733 0.00024 -0.00008 -0.00007
46.24627 0.00712 0.00720 0.00698 0.00025 -0.00008 -0.00007
46.48102 0.00678 0.00681 0.00666 0.00025 -0.00006 -0.00007
46.71578 0.00650 0.00653 0.00631 0.00024 -0.00010 -0.00009
46.95053 0.00622 0.00614 0.00595 0.00022 -0.00010 -0.00010
47.18528 0.00588 0.00576 0.00568 0.00020 -0.00009 -0.00013
47.42003 0.00560 0.00543 0.00545 0.00017 -0.00013 -0.00007
47.65479 0.00543 0.00518 0.00519 0.00014 -0.00015 -0.00006
47.88954 0.00533 0.00510 0.00510 0.00013 -0.00013 -0.00008
48.12429 0.00527 0.00502 0.00508 0.00008 -0.00010 -0.00007
48.35904 0.00517 0.00495 0.00502 0.00005 -0.00012 -0.00006
48.59380 0.00505 0.00489 0.00499 0.00004 -0.00011 -0.00009
48.82855 0.00498 0.00476 0.00488 0.00002 -0.00007 -0.00013
49.06330 0.00483 0.00465 0.00477 0.00004 -0.00004 -0.00007
49.29806 0.00463 0.00451 0.00464 0.00005 -0.00005 -0.00004
49.53281 0.00442 0.00432 0.00450 0.00006 -0.00006 -0.00004
49.76756 0.00437 0.00420 0.00447 0.00008 -0.00005 -0.00008
50.00231 0.00438 0.00414 0.00435 0.00009 -0.00005 -0.00007
50.23707 0.00426 0.00405 0.00425 0.00005 -0.00004 -0.00005
50.47182 0.00413 0.00399 0.00418 0.00007 -0.00005 -0.00007
50.70657 0.00400 0.00388 0.00409 0.00005 -0.00009 -0.00007
50.94132 0.00388 0.00377 0.00398 0.00003 -0.00005 -0.00007
51.17608 0.00367 0.00361 0.00381 0.00001 -0.00004 -0.00006
51.41083 0.00343 0.00334 0.00357 -0.00001 0.00000 -0.00003
51.64558 0.00310 0.00303 0.00327 -0.00002 0.00002 -0.00001
51.88033 0.00283 0.00277 0.00300 -0.00003 0.00003 -0.00001
52.11509 0.00256 0.00252 0.00272 -0.00003 0.00002 -0.00001
52.34984 0.00233 0.00227 0.00242 -0.00004 -0.00000 -0.00000
52.58459 0.00218 0.00207 0.00221 -0.00007 -0.00001 0.00002
52.81935 0.00207 0.00202 0.00210 -0.00008 -0.00002 0.00002
53.05410 0.00199 0.00198 0.00201 -0.00006 -0.00001 0.00003
53.28885 0.00195 0.00193 0.00196 -0.00004 -0.00002 0.00006
53.52360 0.00192 0.00188 0.00191 -0.00004 -0.00002 0.00006
53.75836 0.00190 0.00186 0.00187 -0.00002 -0.00003 0.00006
53.99311 0.00186 0.00184 0.00181 -0.00003 -0.00004 0.00007
54.22786 0.00181 0.00176 0.00175 -0.00004 -0.00006 0.00005
54.46261 0.00174 0.00171 0.00171 -0.00002 -0.00006 0.00005
54.69737 0.00169 0.00166 0.00166 -0.00004 -0.00007 0.00005
54.93212 0.00163 0.00162 0.00158 -0.00004 -0.00005 0.00006
55.16687 0.00158 0.00153 0.00153 -0.00002 -0.00005 0.00005
55.40162 0.00149 0.00143 0.00143 -0.00002 -0.00004 0.00004
55.63638 0.00135 0.00132 0.00130 -0.00001 -0.00003 0.00004
55.87113 0.00120 0.00116 0.00114 -0.00000 -0.00002 0.00003
56.10588 0.00103 0.00099 0.00099 -0.00001 -0.00001 0.00002
56.34063 0.00091 0.00091 0.00088 -0.00000 -0.00001 0.00002
56.57539 0.00086 0.00086 0.00085 0.00001 -0.00001 0.00002
56.81014 0.00083 0.00084 0.00082 0.00001 -0.00001 0.00002
57.04489 0.00080 0.00081 0.00079 0.00001 -0.00001 0.00002
57.27965 0.00079 0.00078 0.00077 0.00001 -0.00002 0.00002
57.51440 0.00075 0.00074 0.00074 0.00001 -0.00002 0.00001
57.74915 0.00069 0.00069 0.00068 0.00001 -0.00002 -0.00000
57.98390 0.00062 0.00061 0.00061 0.00001 -0.00002 0.00000
58.21866 0.00053 0.00053 0.00053 0.00000 -0.00001 0.00000
58.45341 0.00046 0.00046 0.00046 -0.00000 -0.00001 0.00000
58.68816 0.00042 0.00042 0.00042 -0.00000 -0.00000 0.00000
58.92291 0.00040 0.00040 0.00040 -0.00000 -0.00000 0.00000
59.15767 0.00039 0.00039 0.00039 -0.00000 -0.00000 0.00000
59.39242 0.00038 0.00038 0.00038 -0.00000 -0.00000 0.00000
59.62717 0.00037 0.00038 0.00037 -0.00000 -0.00000 0.00000
59.86192 0.00037 0.00037 0.00037 -0.00000 -0.00000 0.00000
60.09668 0.00036 0.00036 0.00036 -0.00000 -0.00000 0.00000
60.33143 0.00035 0.00036 0.00036 -0.00000 -0.00000 0.00000
60.56618 0.00035 0.00035 0.00035 -0.00000 -0.00000 0.00000
60.80094 0.00034 0.00034 0.00034 -0.00000 -0.00000 0.00000
61.03569 0.00034 0.00034 0.00034 -0.00000 -0.00000 0.00000
61.27044 0.00033 0.00033 0.00033 -0.00000 -0.00000 0.00000
61.50519 0.00033 0.00033 0.00033 -0.00000 -0.00000 0.00000
61.73995 0.00032 0.00032 0.00032 -0.00000 -0.00000 0.00000
61.97470 0.00032 0.00032 0.00032 -0.00000 -0.00000 0.00000
62.20945 0.00031 0.00031 0.00031 -0.00000 -0.00000 0.00000
62.44420 0.00031 0.00031 0.00031 -0.00000 -0.00000 0.00000
62.67896 0.00030 0.00031 0.00030 -0.00000 -0.00000 0.00000
62.91371 0.00030 0.00030 0.00030 -0.00000 -0.00000 0.00000
63.14846 0.00030 0.00030 0.00030 -0.00000 -0.00000 0.00000
63.38321 0.00029 0.00029 0.00029 -0.00000 -0.00000 0.00000
63.61797 0.00029 0.00029 0.00029 -0.00000 -0.00000 0.00000
63.85272 0.00028 0.00028 0.00028 -0.00000 -0.00000 0.00000
64.08747 0.00028 0.00028 0.00028 -0.00000 -0.00000 0.00000
64.32222 0.00028 0.00028 0.00028 -0.00000 -0.00000 0.00000
64.55698 0.00027 0.00027 0.00027 -0.00000 -0.00000 0.00000
64.79173 0.00027 0.00027 0.00027 -0.00000 -0.00000 0.00000
65.02648 0.00026 0.00027 0.00027 -0.00000 -0.00000 0.00000
65.26124 0.00026 0.00026 0.00026 -0.00000 -0.00000 0.00000
65.49599 0.00026 0.00026 0.00026 -0.00000 -0.00000 0.00000
65.73074 0.00025 0.00026 0.00026 -0.00000 -0.00000 0.00000
65.96549 0.00025 0.00025 0.00025 -0.00000 -0.00000 0.00000
66.20025 0.00025 0.00025 0.00025 -0.00000 -0.00000 0.00000
66.43500 0.00024 0.00025 0.00025 -0.00000 -0.00000 0.00000
66.66975 0.00024 0.00024 0.00024 -0.00000 -0.00000 0.00000
66.90450 0.00024 0.00024 0.00024 -0.00000 -0.00000 0.00000
67.13926 0.00024 0.00024 0.00024 -0.00000 -0.00000 0.00000
67.37401 0.00023 0.00023 0.00023 -0.00000 -0.00000 0.00000
67.60876 0.00023 0.00023 0.00023 -0.00000 -0.00000 0.00000
67.84351 0.00023 0.00023 0.00023 -0.00000 -0.00000 0.00000
68.07827 0.00022 0.00023 0.00022 -0.00000 -0.00000 0.00000
68.31302 0.00022 0.00022 0.00022 -0.00000 -0.00000 0.00000
68.54777 0.00022 0.00022 0.00022 -0.00000 -0.00000 0.00000
68.78253 0.00022 0.00022 0.00022 -0.00000 -0.00000 0.00000
69.01728 0.00021 0.00022 0.00021 -0.00000 -0.00000 0.00000
69.25203 0.00021 0.00021 0.00021 -0.00000 -0.00000 0.00000
69.48678 0.00021 0.00021 0.00021 -0.00000 -0.00000 0.00000
69.72154 0.00021 0.00021 0.00021 -0.00000 -0.00000 0.00000
69.95629 0.00020 0.00021 0.00020 -0.00000 -0.00000 0.00000
70.19104 0.00020 0.00020 0.00020 -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 3.33951 3.58238 3.40870 -0.24781 0.18764 -0.00095
0.23475 3.34767 3.59185 3.42139 -0.25026 0.19149 -0.00230
0.46951 3.37417 3.62224 3.46798 -0.25804 0.20508 -0.00657
0.70426 3.42637 3.67454 3.49493 -0.27292 0.21521 -0.01377
0.93901 3.48492 3.74047 3.40170 -0.29259 0.21060 0.00211
1.17376 3.56903 3.86295 3.51634 -0.34703 0.26243 -0.02007
1.40852 3.46876 4.06580 3.65013 -0.39112 0.35817 -0.10859
1.64327 3.54541 4.27197 3.77423 -0.42903 0.41240 -0.05721
1.87802 3.55154 3.64395 3.74715 -0.11176 0.01376 0.10006
2.11277 3.60259 3.84886 3.83334 -0.12621 0.09122 0.19007
2.34753 3.75171 3.85450 3.64327 -0.11891 -0.09187 0.25914
2.58228 4.02127 3.99723 3.98514 -0.21396 -0.01876 0.29604
2.81703 4.20234 4.25028 4.20198 -0.17502 -0.00453 0.36954
3.05178 4.23113 4.43582 4.21347 -0.23334 0.05208 0.18006
3.28654 3.65322 4.07833 3.35658 -0.37078 -0.07524 -0.22912
3.52129 3.51344 3.30942 3.37644 -0.01047 -0.22857 -0.11043
3.75604 3.31898 3.21014 3.14431 0.02674 -0.25292 0.09994
3.99079 3.42820 3.18289 2.79955 0.06041 -0.38328 0.04706
4.22555 3.17202 3.53870 2.90108 0.07041 -0.35663 -0.01715
4.46030 2.94459 2.97648 2.79716 0.00949 -0.23030 0.09133
4.69505 2.25881 1.89234 2.24791 0.14264 -0.05092 0.03498
4.92981 1.52849 1.63726 1.81327 0.18665 -0.07450 -0.02751
5.16456 1.14363 1.10578 1.24270 0.20465 -0.10483 -0.02661
5.39931 1.04765 0.86751 1.17714 0.08548 0.02641 -0.03101
5.63406 1.14390 1.00011 1.29087 0.13869 -0.03512 -0.15376
5.86882 1.36079 1.22412 1.40873 0.13263 -0.03991 -0.09029
6.10357 1.59091 1.47589 1.58424 0.12328 -0.03031 -0.05405
6.33832 1.79609 1.68965 1.81357 0.10636 -0.03413 -0.04959
6.57307 1.85565 1.73954 1.91577 0.11630 -0.04568 -0.04580
6.80783 1.90984 1.85576 1.89530 0.11557 -0.06666 -0.04958
7.04258 2.01240 1.99529 2.01871 0.11775 -0.07438 -0.05778
7.27733 2.06477 2.01962 2.10063 0.11342 -0.02464 -0.04441
7.51208 2.08231 2.01519 2.11109 0.07077 0.01246 -0.03099
7.74684 2.14685 2.08526 2.17779 0.04447 0.00176 -0.02443
7.98159 2.23697 2.15160 2.21725 0.06168 -0.02175 0.00028
8.21634 2.32092 2.23683 2.30049 0.05831 -0.01082 -0.01834
8.45110 2.40269 2.28803 2.37534 0.04813 -0.00565 -0.03178
8.68585 2.46651 2.36487 2.45842 0.03152 -0.01187 -0.03813
8.92060 2.52189 2.44219 2.53847 0.02656 -0.01333 -0.02431
9.15535 2.58741 2.51810 2.58733 0.01904 -0.01464 -0.03213
9.39011 2.64077 2.59339 2.62334 0.04138 -0.01906 -0.01947
9.62486 2.66157 2.65104 2.67058 0.05343 -0.02697 -0.01168
9.85961 2.68168 2.62789 2.68228 0.06795 -0.03335 -0.00577
10.09436 2.68228 2.62862 2.65341 0.05788 -0.03671 0.01476
10.32912 2.67167 2.59854 2.61628 0.01855 -0.03404 0.01111
10.56387 2.61179 2.52648 2.53768 0.00307 -0.03251 0.00760
10.79862 2.52417 2.45379 2.44717 0.00816 -0.00816 0.01528
11.03337 2.44590 2.39618 2.34310 0.01411 0.00150 0.01282
11.26813 2.34475 2.35439 2.24792 0.00479 0.01377 0.00669
11.50288 2.25865 2.29254 2.15379 -0.01036 0.03109 0.01599
11.73763 2.15823 2.16587 2.06439 -0.03740 0.04219 0.01590
11.97238 2.01932 2.03754 1.96012 -0.05972 0.05559 0.03540
12.20714 1.88286 1.95585 1.87380 -0.06358 0.07122 0.03831
12.44189 1.74905 1.85736 1.80037 -0.06629 0.09569 0.01679
12.67664 1.64005 1.75266 1.72862 -0.05342 0.10624 0.00902
12.91140 1.54068 1.63309 1.63089 -0.03646 0.09391 0.00032
13.14615 1.45918 1.49616 1.56592 -0.00799 0.05939 -0.00245
13.38090 1.38767 1.35004 1.42787 0.00223 0.02409 0.01563
13.61565 1.11317 1.10897 1.16198 -0.02679 0.00783 0.04327
13.85041 0.96065 0.93056 1.00540 -0.03079 -0.00307 0.01178
14.08516 0.86254 0.83847 0.89368 0.00890 -0.01607 0.00590
14.31991 0.75737 0.72866 0.79790 0.00114 -0.00992 0.00622
14.55466 0.66478 0.62843 0.65080 -0.00988 -0.00768 0.01543
14.78942 0.56464 0.53154 0.53032 -0.01806 -0.01263 0.00619
15.02417 0.45759 0.44996 0.46268 -0.02123 -0.02088 0.00573
15.25892 0.39895 0.39222 0.42653 -0.00402 -0.02281 0.00571
15.49367 0.34245 0.34433 0.38929 0.00156 -0.01614 0.00864
15.72843 0.32675 0.31844 0.35328 0.01644 -0.01528 0.00687
15.96318 0.28810 0.30600 0.32811 0.00635 -0.00975 0.00521
16.19793 0.25877 0.26781 0.30510 -0.00171 -0.00399 0.01293
16.43269 0.24655 0.23952 0.28379 -0.00086 -0.00497 0.01189
16.66744 0.24709 0.22347 0.26922 0.00820 -0.00270 0.00454
16.90219 0.23789 0.20431 0.24965 0.01265 -0.00613 -0.01030
17.13694 0.23448 0.18520 0.23143 0.01658 -0.01131 -0.01728
17.37170 0.21831 0.17359 0.23653 0.02474 -0.00994 -0.01567
17.60645 0.20208 0.16591 0.24005 0.03228 -0.01153 -0.01304
17.84120 0.19278 0.16470 0.24620 0.03940 -0.00332 -0.01113
18.07595 0.19059 0.16951 0.24567 0.04260 0.00396 -0.01406
18.31071 0.19103 0.18136 0.24867 0.04699 0.00514 -0.01341
18.54546 0.19431 0.18790 0.23837 0.04992 0.00561 -0.01356
18.78021 0.19606 0.19473 0.23017 0.04866 0.00503 -0.01700
19.01496 0.20526 0.19656 0.22945 0.04023 0.00177 -0.02310
19.24972 0.21925 0.19702 0.23165 0.03924 0.00154 -0.02616
19.48447 0.23054 0.20474 0.23855 0.03973 0.00039 -0.02264
19.71922 0.24892 0.21309 0.25170 0.04410 -0.00507 -0.02140
19.95397 0.26089 0.22580 0.26334 0.04722 -0.00516 -0.02039
20.18873 0.28025 0.23577 0.27011 0.04685 -0.00662 -0.02031
20.42348 0.29430 0.24708 0.28756 0.04835 -0.00883 -0.01900
20.65823 0.30818 0.26118 0.30493 0.04942 -0.00904 -0.01814
20.89299 0.32419 0.27676 0.32199 0.04737 -0.00902 -0.01834
21.12774 0.33895 0.29278 0.33691 0.04599 -0.00881 -0.01794
21.36249 0.35265 0.30954 0.34842 0.04327 -0.00840 -0.01642
21.59724 0.36189 0.32478 0.35905 0.04085 -0.00747 -0.01608
21.83200 0.37544 0.33810 0.36936 0.03956 -0.00735 -0.01569
22.06675 0.38630 0.34882 0.38025 0.03592 -0.00625 -0.01597
22.30150 0.39754 0.35965 0.39052 0.03227 -0.00165 -0.01582
22.53625 0.40882 0.37191 0.39515 0.02979 0.00079 -0.01340
22.77101 0.41860 0.38522 0.40714 0.02902 -0.00044 -0.01040
23.00576 0.42901 0.39879 0.41660 0.02809 0.00132 -0.00830
23.24051 0.43444 0.40811 0.42363 0.02817 0.00017 -0.00742
23.47526 0.43971 0.41904 0.43181 0.02665 0.00232 -0.00600
23.71002 0.44550 0.42606 0.43857 0.02511 0.00422 -0.00484
23.94477 0.45382 0.43152 0.44263 0.02455 0.00449 -0.00428
24.17952 0.46402 0.43757 0.44970 0.02319 0.00329 -0.00320
24.41428 0.46885 0.44408 0.45629 0.02229 0.00363 -0.00186
24.64903 0.47512 0.45147 0.46175 0.01974 0.00409 -0.00245
24.88378 0.48250 0.46132 0.47093 0.01912 0.00478 -0.00324
25.11853 0.48599 0.46680 0.47854 0.01787 0.00363 -0.00402
25.35329 0.49000 0.46992 0.48479 0.01768 0.00418 -0.00371
25.58804 0.49487 0.47560 0.48961 0.01625 0.00450 -0.00432
25.82279 0.50010 0.48066 0.49645 0.01568 0.00402 -0.00447
26.05754 0.50503 0.48525 0.50098 0.01505 0.00245 -0.00389
26.29230 0.51136 0.49124 0.50591 0.01466 0.00150 -0.00360
26.52705 0.51686 0.49638 0.50921 0.01406 0.00188 -0.00288
26.76180 0.52247 0.50303 0.51439 0.01341 0.00102 -0.00317
26.99655 0.52814 0.50924 0.52013 0.01317 -0.00017 -0.00315
27.23131 0.53328 0.51557 0.52729 0.01340 -0.00114 -0.00359
27.46606 0.53931 0.52210 0.53266 0.01171 -0.00093 -0.00386
27.70081 0.54362 0.52741 0.53834 0.01052 -0.00123 -0.00329
27.93556 0.54705 0.53384 0.54319 0.01039 -0.00142 -0.00354
28.17032 0.55150 0.53899 0.54796 0.00996 -0.00212 -0.00401
28.40507 0.55645 0.54377 0.55257 0.00952 -0.00183 -0.00394
28.63982 0.55898 0.54952 0.55616 0.00890 -0.00220 -0.00369
28.87458 0.56311 0.55429 0.56038 0.00804 -0.00168 -0.00220
29.10933 0.56730 0.55814 0.56455 0.00709 -0.00151 -0.00101
29.34408 0.57129 0.56149 0.56866 0.00650 -0.00165 -0.00042
29.57883 0.57453 0.56569 0.57216 0.00606 -0.00158 -0.00065
29.81359 0.57699 0.56911 0.57521 0.00639 -0.00173 -0.00068
30.04834 0.57788 0.57211 0.57706 0.00583 -0.00092 0.00013
30.28309 0.58014 0.57314 0.57863 0.00488 -0.00137 0.00001
30.51784 0.58161 0.57543 0.57978 0.00388 -0.00154 0.00009
30.75260 0.58175 0.57788 0.58052 0.00332 -0.00113 0.00040
30.98735 0.58343 0.58029 0.58117 0.00270 -0.00089 0.00010
31.22210 0.58520 0.58227 0.58333 0.00184 -0.00170 0.00008
31.45685 0.58746 0.58499 0.58562 0.00204 -0.00183 -0.00000
31.69161 0.58957 0.58772 0.58875 0.00111 -0.00154 0.00043
31.92636 0.59269 0.59211 0.59170 0.00020 -0.00155 0.00141
32.16111 0.59534 0.59571 0.59447 0.00033 -0.00185 0.00185
32.39587 0.59803 0.59830 0.59656 -0.00030 -0.00135 0.00212
32.63062 0.59936 0.60044 0.59854 -0.00126 -0.00096 0.00148
32.86537 0.60223 0.60272 0.60105 -0.00169 -0.00074 0.00103
33.10012 0.60488 0.60512 0.60352 -0.00223 -0.00053 0.00095
33.33488 0.60711 0.60856 0.60676 -0.00333 -0.00032 0.00100
33.56963 0.60941 0.61113 0.60933 -0.00380 -0.00014 0.00111
33.80438 0.61135 0.61394 0.61198 -0.00425 -0.00012 0.00104
34.03913 0.61355 0.61781 0.61420 -0.00394 -0.00003 0.00078
34.27389 0.61491 0.62062 0.61685 -0.00398 0.00058 0.00073
34.50864 0.61815 0.62386 0.61915 -0.00386 0.00068 0.00087
34.74339 0.62074 0.62731 0.62205 -0.00327 0.00063 0.00105
34.97814 0.62459 0.63144 0.62590 -0.00314 0.00078 0.00088
35.21290 0.62975 0.63587 0.63020 -0.00306 0.00090 0.00059
35.44765 0.63563 0.64109 0.63511 -0.00259 0.00049 0.00065
35.68240 0.64132 0.64611 0.64039 -0.00232 0.00023 0.00066
35.91715 0.64705 0.65150 0.64613 -0.00213 -0.00017 0.00063
36.15191 0.65301 0.65741 0.65260 -0.00183 -0.00019 0.00101
36.38666 0.65942 0.66364 0.65919 -0.00177 -0.00001 0.00084
36.62141 0.66596 0.67058 0.66616 -0.00129 -0.00012 0.00099
36.85617 0.67296 0.67691 0.67311 -0.00108 -0.00022 0.00106
37.09092 0.67935 0.68272 0.67937 -0.00095 -0.00022 0.00099
37.32567 0.68553 0.68865 0.68537 -0.00098 -0.00002 0.00068
37.56042 0.69172 0.69471 0.69140 -0.00062 -0.00009 0.00042
37.79518 0.69792 0.70015 0.69726 -0.00029 -0.00020 0.00038
38.02993 0.70352 0.70503 0.70248 -0.00025 -0.00028 0.00035
38.26468 0.70842 0.70982 0.70742 -0.00012 -0.00030 0.00019
38.49943 0.71291 0.71384 0.71183 0.00005 -0.00060 0.00040
38.73419 0.71690 0.71754 0.71585 0.00036 -0.00048 0.00032
38.96894 0.72102 0.72149 0.71989 0.00045 -0.00045 0.00012
39.20369 0.72477 0.72486 0.72382 0.00047 -0.00053 0.00004
39.43844 0.72883 0.72860 0.72751 0.00056 -0.00051 0.00001
39.67320 0.73257 0.73232 0.73125 0.00065 -0.00052 0.00014
39.90795 0.73672 0.73668 0.73535 0.00075 -0.00051 -0.00000
40.14270 0.74109 0.74111 0.73986 0.00089 -0.00054 -0.00003
40.37745 0.74536 0.74507 0.74423 0.00093 -0.00040 0.00006
40.61221 0.74968 0.74929 0.74859 0.00103 -0.00031 0.00002
40.84696 0.75382 0.75322 0.75276 0.00106 -0.00028 0.00004
41.08171 0.75775 0.75696 0.75653 0.00099 -0.00025 -0.00007
41.31647 0.76139 0.76057 0.76000 0.00091 -0.00013 -0.00011
41.55122 0.76461 0.76401 0.76366 0.00074 -0.00002 -0.00013
41.78597 0.76805 0.76735 0.76724 0.00080 0.00005 -0.00016
42.02072 0.77160 0.77091 0.77072 0.00075 0.00006 -0.00007
42.25548 0.77534 0.77445 0.77431 0.00075 0.00010 -0.00015
42.49023 0.77892 0.77799 0.77788 0.00075 0.00010 -0.00020
42.72498 0.78225 0.78115 0.78121 0.00086 0.00001 -0.00014
42.95973 0.78539 0.78411 0.78433 0.00080 0.00011 -0.00011
43.19449 0.78843 0.78722 0.78747 0.00091 0.00015 -0.00014
43.42924 0.79138 0.79024 0.79043 0.00094 0.00015 -0.00010
43.66399 0.79440 0.79323 0.79360 0.00103 0.00011 -0.00001
43.89874 0.79751 0.79631 0.79675 0.00119 0.00009 0.00004
44.13350 0.80068 0.79956 0.79994 0.00114 0.00008 0.00002
44.36825 0.80375 0.80270 0.80301 0.00113 0.00011 0.00004
44.60300 0.80683 0.80578 0.80605 0.00109 0.00010 0.00005
44.83776 0.80978 0.80863 0.80903 0.00112 0.00015 0.00002
45.07251 0.81259 0.81153 0.81190 0.00107 0.00019 -0.00003
45.30726 0.81538 0.81434 0.81474 0.00103 0.00015 -0.00007
45.54201 0.81802 0.81700 0.81747 0.00104 0.00013 -0.00011
45.77677 0.82061 0.81952 0.82009 0.00097 0.00014 -0.00015
46.01152 0.82310 0.82207 0.82256 0.00097 0.00012 -0.00014
46.24627 0.82551 0.82446 0.82497 0.00095 0.00009 -0.00012
46.48102 0.82788 0.82679 0.82735 0.00091 0.00007 -0.00014
46.71578 0.83029 0.82910 0.82967 0.00089 0.00003 -0.00012
46.95053 0.83247 0.83130 0.83201 0.00084 0.00005 -0.00012
47.18528 0.83475 0.83360 0.83435 0.00084 0.00003 -0.00010
47.42003 0.83701 0.83586 0.83658 0.00079 0.00004 -0.00007
47.65479 0.83927 0.83818 0.83884 0.00081 0.00005 -0.00009
47.88954 0.84141 0.84039 0.84109 0.00077 0.00011 -0.00010
48.12429 0.84346 0.84246 0.84319 0.00078 0.00008 -0.00010
48.35904 0.84538 0.84446 0.84515 0.00079 0.00008 -0.00010
48.59380 0.84728 0.84634 0.84704 0.00082 0.00011 -0.00012
48.82855 0.84912 0.84819 0.84886 0.00084 0.00013 -0.00007
49.06330 0.85084 0.84998 0.85065 0.00086 0.00009 -0.00003
49.29806 0.85258 0.85172 0.85241 0.00086 0.00007 -0.00007
49.53281 0.85436 0.85348 0.85416 0.00087 0.00008 -0.00010
49.76756 0.85620 0.85523 0.85588 0.00085 0.00007 -0.00010
50.00231 0.85778 0.85693 0.85747 0.00081 0.00007 -0.00007
50.23707 0.85933 0.85853 0.85908 0.00081 0.00007 -0.00009
50.47182 0.86085 0.86011 0.86066 0.00080 0.00004 -0.00007
50.70657 0.86236 0.86158 0.86215 0.00078 0.00007 -0.00007
50.94132 0.86381 0.86302 0.86355 0.00077 0.00010 -0.00005
51.17608 0.86518 0.86441 0.86493 0.00077 0.00009 -0.00002
51.41083 0.86657 0.86576 0.86628 0.00078 0.00011 -0.00002
51.64558 0.86800 0.86722 0.86767 0.00078 0.00007 -0.00003
51.88033 0.86947 0.86871 0.86913 0.00079 0.00004 -0.00005
52.11509 0.87095 0.87017 0.87055 0.00079 0.00001 -0.00005
52.34984 0.87250 0.87168 0.87204 0.00078 0.00001 -0.00003
52.58459 0.87400 0.87323 0.87358 0.00079 0.00000 -0.00003
52.81935 0.87549 0.87475 0.87509 0.00082 0.00001 -0.00004
53.05410 0.87692 0.87617 0.87653 0.00085 0.00001 -0.00004
53.28885 0.87831 0.87753 0.87793 0.00084 -0.00000 -0.00004
53.52360 0.87966 0.87887 0.87927 0.00084 -0.00001 -0.00007
53.75836 0.88094 0.88017 0.88056 0.00084 -0.00000 -0.00008
53.99311 0.88218 0.88140 0.88182 0.00082 -0.00001 -0.00010
54.22786 0.88339 0.88262 0.88307 0.00083 -0.00001 -0.00012
54.46261 0.88459 0.88382 0.88427 0.00082 0.00001 -0.00011
54.69737 0.88576 0.88500 0.88545 0.00082 0.00002 -0.00012
54.93212 0.88690 0.88614 0.88659 0.00083 0.00004 -0.00012
55.16687 0.88801 0.88723 0.88771 0.00084 0.00004 -0.00013
55.40162 0.88907 0.88834 0.88879 0.00083 0.00005 -0.00014
55.63638 0.89013 0.88940 0.88986 0.00083 0.00005 -0.00015
55.87113 0.89122 0.89049 0.89097 0.00082 0.00005 -0.00015
56.10588 0.89233 0.89162 0.89210 0.00081 0.00003 -0.00015
56.34063 0.89350 0.89280 0.89327 0.00082 0.00003 -0.00014
56.57539 0.89463 0.89392 0.89440 0.00081 0.00002 -0.00014
56.81014 0.89571 0.89500 0.89548 0.00080 0.00002 -0.00014
57.04489 0.89677 0.89603 0.89653 0.00079 0.00002 -0.00015
57.27965 0.89778 0.89704 0.89755 0.00078 0.00002 -0.00015
57.51440 0.89876 0.89804 0.89854 0.00077 0.00002 -0.00015
57.74915 0.89971 0.89900 0.89948 0.00077 0.00002 -0.00014
57.98390 0.90067 0.89996 0.90045 0.00076 0.00003 -0.00014
58.21866 0.90164 0.90093 0.90142 0.00075 0.00003 -0.00014
58.45341 0.90262 0.90191 0.90239 0.00075 0.00003 -0.00014
58.68816 0.90360 0.90289 0.90337 0.00075 0.00002 -0.00013
58.92291 0.90455 0.90385 0.90433 0.00074 0.00002 -0.00013
59.15767 0.90548 0.90478 0.90526 0.00074 0.00002 -0.00013
59.39242 0.90638 0.90568 0.90616 0.00074 0.00002 -0.00013
59.62717 0.90727 0.90657 0.90705 0.00073 0.00001 -0.00013
59.86192 0.90814 0.90745 0.90792 0.00073 0.00001 -0.00013
60.09668 0.90899 0.90830 0.90878 0.00073 0.00001 -0.00013
60.33143 0.90983 0.90914 0.90962 0.00072 0.00001 -0.00013
60.56618 0.91065 0.90997 0.91044 0.00072 0.00001 -0.00013
60.80094 0.91147 0.91079 0.91126 0.00071 0.00001 -0.00013
61.03569 0.91226 0.91159 0.91206 0.00071 0.00001 -0.00013
61.27044 0.91305 0.91238 0.91285 0.00071 0.00001 -0.00012
61.50519 0.91382 0.91316 0.91362 0.00070 0.00001 -0.00012
61.73995 0.91459 0.91392 0.91439 0.00070 0.00001 -0.00012
61.97470 0.91534 0.91467 0.91514 0.00069 0.00000 -0.00012
62.20945 0.91608 0.91542 0.91588 0.00069 0.00000 -0.00012
62.44420 0.91681 0.91615 0.91661 0.00069 0.00000 -0.00012
62.67896 0.91752 0.91687 0.91733 0.00068 0.00000 -0.00012
62.91371 0.91823 0.91758 0.91804 0.00068 0.00000 -0.00012
63.14846 0.91893 0.91829 0.91874 0.00067 0.00000 -0.00012
63.38321 0.91962 0.91898 0.91943 0.00067 0.00000 -0.00012
63.61797 0.92030 0.91966 0.92011 0.00067 0.00000 -0.00012
63.85272 0.92097 0.92033 0.92078 0.00066 0.00000 -0.00012
64.08747 0.92163 0.92100 0.92144 0.00066 0.00000 -0.00012
64.32222 0.92228 0.92165 0.92210 0.00066 0.00000 -0.00012
64.55698 0.92292 0.92230 0.92274 0.00065 -0.00000 -0.00012
64.79173 0.92356 0.92293 0.92338 0.00065 -0.00000 -0.00012
65.02648 0.92418 0.92356 0.92400 0.00064 -0.00000 -0.00012
65.26124 0.92480 0.92418 0.92462 0.00064 -0.00000 -0.00012
65.49599 0.92541 0.92480 0.92523 0.00064 -0.00000 -0.00012
65.73074 0.92601 0.92540 0.92584 0.00063 -0.00000 -0.00011
65.96549 0.92660 0.92600 0.92643 0.00063 -0.00000 -0.00011
66.20025 0.92719 0.92659 0.92702 0.00063 -0.00000 -0.00011
66.43500 0.92777 0.92717 0.92760 0.00062 -0.00000 -0.00011
66.66975 0.92834 0.92774 0.92817 0.00062 -0.00000 -0.00011
66.90450 0.92890 0.92831 0.92874 0.00062 -0.00000 -0.00011
67.13926 0.92946 0.92887 0.92929 0.00061 -0.00000 -0.00011
67.37401 0.93001 0.92942 0.92985 0.00061 -0.00000 -0.00011
67.60876 0.93055 0.92997 0.93039 0.00060 -0.00000 -0.00011
67.84351 0.93109 0.93051 0.93093 0.00060 -0.00000 -0.00011
68.07827 0.93162 0.93104 0.93146 0.00060 -0.00000 -0.00011
68.31302 0.93214 0.93157 0.93198 0.00059 -0.00000 -0.00011
68.54777 0.93266 0.93209 0.93250 0.00059 -0.00000 -0.00011
68.78253 0.93317 0.93260 0.93301 0.00059 -0.00000 -0.00011
69.01728 0.93367 0.93311 0.93352 0.00058 -0.00000 -0.00011
69.25203 0.93417 0.93361 0.93402 0.00058 -0.00000 -0.00011
69.48678 0.93467 0.93411 0.93451 0.00058 -0.00001 -0.00011
69.72154 0.93515 0.93460 0.93500 0.00057 -0.00001 -0.00011
69.95629 0.93563 0.93508 0.93549 0.00057 -0.00001 -0.00011
70.19104 0.93611 0.93556 0.93596 0.00057 -0.00001 -0.00010
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 19.92866 21.99731 20.51628 -2.11052 1.59757 -0.00857
0.23475 2.00688 2.21596 2.07421 -0.21518 0.16643 -0.00293
0.46951 1.02780 1.13580 1.08912 -0.11468 0.09791 -0.00595
0.70426 0.72776 0.80409 0.89921 -0.08756 0.10991 -0.01732
0.93901 0.61190 0.64516 0.61685 -0.08153 0.06785 -0.01564
1.17376 0.63571 0.59678 0.51547 -0.09213 0.08458 -0.00181
1.40852 0.65848 0.66174 0.54003 -0.17058 0.15917 -0.08331
1.64327 0.59858 1.19268 0.65871 -0.37963 0.44268 -0.19735
1.87802 0.61217 1.01373 0.70442 -0.31212 0.37426 -0.17543
2.11277 0.64383 0.93043 0.94905 -0.20526 0.30383 -0.16515
2.34753 0.60346 0.95716 0.81561 -0.14835 0.23709 -0.04252
2.58228 0.78078 1.03809 0.88221 -0.17441 0.17026 0.01011
2.81703 1.09452 1.24512 1.30338 -0.15820 0.21250 0.21388
3.05178 1.71761 1.71897 1.96393 -0.18307 0.15212 0.46396
3.28654 1.83785 2.38675 2.14551 -0.31835 0.47010 0.19090
3.52129 1.95351 2.47373 1.88206 -0.55419 0.27523 -0.05252
3.75604 1.98684 2.22259 2.25770 -0.37722 0.18109 0.02912
3.99079 2.06148 2.01211 2.03234 -0.23912 0.12395 0.11438
4.22555 2.39576 2.41277 2.02346 -0.24299 -0.07134 0.01878
4.46030 2.70636 3.51180 2.43994 -0.30044 -0.20929 0.03344
4.69505 2.93966 2.98942 2.46250 -0.33911 -0.12163 0.16356
4.92981 2.60247 2.71167 2.45689 -0.19260 -0.01424 0.13238
5.16456 2.09867 2.39069 2.08426 -0.07272 -0.13635 0.05729
5.39931 1.56839 1.73660 1.52227 -0.13177 -0.04437 0.17848
5.63406 1.10184 1.24715 1.14729 -0.11176 0.00000 0.07135
5.86882 0.86451 0.94707 0.94192 -0.07579 -0.03619 -0.00966
6.10357 0.70810 0.78686 0.74142 -0.05799 -0.01567 0.00892
6.33832 0.74142 0.80230 0.70422 -0.06558 -0.01091 0.00974
6.57307 0.76376 0.80134 0.79699 -0.06142 -0.00171 0.01374
6.80783 0.72546 0.73536 0.75683 -0.03525 -0.01882 0.01428
7.04258 0.71002 0.75693 0.70300 -0.02055 -0.04428 -0.00788
7.27733 0.76526 0.84672 0.75602 0.00391 -0.08174 -0.01193
7.51208 0.74339 0.81429 0.76551 0.03166 -0.04707 -0.01905
7.74684 0.70711 0.78851 0.75581 -0.00257 -0.01342 -0.02051
7.98159 0.71754 0.78095 0.76299 -0.00674 -0.01702 -0.00848
8.21634 0.74308 0.80615 0.76917 0.00300 -0.02742 0.01011
8.45110 0.79571 0.83653 0.80595 0.01671 -0.02035 0.00574
8.68585 0.86050 0.86670 0.84938 0.00456 -0.01043 -0.01312
8.92060 0.92883 0.91613 0.93603 0.00277 -0.01863 -0.01576
9.15535 1.00461 0.98984 1.03491 -0.01474 -0.01261 -0.01829
9.39011 1.11288 1.08606 1.12692 -0.02379 -0.01049 -0.03239
9.62486 1.23055 1.23278 1.24521 -0.01250 -0.01174 -0.03059
9.85961 1.33917 1.36938 1.38453 0.00644 -0.01889 -0.03776
10.09436 1.46702 1.48219 1.52370 0.04385 -0.03286 -0.02643
10.32912 1.60776 1.61958 1.66217 0.04512 -0.04097 -0.01665
10.56387 1.76519 1.73272 1.78450 0.03031 -0.05971 -0.01652
10.79862 1.85951 1.82219 1.88687 0.01959 -0.06973 -0.01773
11.03337 1.97096 1.88315 1.96654 0.02692 -0.06814 -0.00809
11.26813 2.05631 1.97339 2.01894 0.03804 -0.06606 -0.01451
11.50288 2.13285 2.08972 2.07726 0.04555 -0.06950 -0.00842
11.73763 2.22165 2.19904 2.13089 0.04782 -0.06492 -0.01885
11.97238 2.30040 2.23380 2.16282 0.02034 -0.05395 -0.01234
12.20714 2.33444 2.27289 2.17850 -0.00184 -0.04965 0.01465
12.44189 2.34600 2.33660 2.21438 -0.02173 -0.02972 0.02057
12.67664 2.34991 2.38961 2.24484 -0.04624 0.00646 0.01818
12.91140 2.35182 2.44021 2.29692 -0.05136 0.04788 0.00915
13.14615 2.36301 2.49080 2.34474 -0.05466 0.07035 -0.00049
13.38090 2.44891 2.53352 2.46928 -0.02684 0.06356 -0.03135
13.61565 2.48878 2.55857 2.47657 -0.02240 0.06583 0.02223
13.85041 2.36710 2.42714 2.38781 -0.06026 0.05089 0.03230
14.08516 2.30661 2.34466 2.30697 -0.04992 0.03285 0.01743
14.31991 2.24051 2.28661 2.27202 -0.02668 0.02997 0.01163
14.55466 2.18401 2.20867 2.20578 -0.03221 0.02011 0.01913
14.78942 2.11286 2.12622 2.09769 -0.02909 0.02449 0.01440
15.02417 2.02163 2.02743 1.96925 -0.05113 0.02392 0.01975
15.25892 1.90976 1.92904 1.87614 -0.05661 0.00859 0.01317
15.49367 1.81324 1.83780 1.79452 -0.05807 0.00217 0.01792
15.72843 1.72613 1.74072 1.71063 -0.04782 0.00161 0.01798
15.96318 1.64792 1.68058 1.63659 -0.03795 -0.00462 0.01687
16.19793 1.57139 1.61999 1.56767 -0.04239 -0.00065 0.01815
16.43269 1.48565 1.54157 1.50141 -0.05037 0.00142 0.02905
16.66744 1.41969 1.47945 1.43817 -0.05819 0.00244 0.03845
16.90219 1.36778 1.41814 1.38032 -0.05380 0.00680 0.03599
17.13694 1.31403 1.35253 1.30911 -0.06046 0.00278 0.02701
17.37170 1.27062 1.28867 1.24127 -0.05751 -0.00126 0.01929
17.60645 1.21214 1.22460 1.19084 -0.05698 -0.00607 0.01753
17.84120 1.15386 1.16239 1.14538 -0.05069 -0.01112 0.01714
18.07595 1.09903 1.10363 1.10420 -0.04658 -0.00680 0.01861
18.31071 1.04387 1.05596 1.06744 -0.04310 -0.00356 0.01730
18.54546 0.99594 1.01258 1.03327 -0.03267 -0.00003 0.01848
18.78021 0.94759 0.97346 0.98627 -0.02300 0.00364 0.02021
19.01496 0.89522 0.93708 0.94145 -0.02101 0.00611 0.01738
19.24972 0.85326 0.89328 0.89521 -0.02475 0.00487 0.01130
19.48447 0.81238 0.85162 0.84963 -0.02408 0.00892 0.00581
19.71922 0.77556 0.81107 0.80987 -0.02515 0.00753 0.00528
19.95397 0.74244 0.77567 0.77715 -0.02003 0.00642 0.00416
20.18873 0.71159 0.74118 0.74184 -0.01627 0.00540 0.00198
20.42348 0.68726 0.70895 0.70484 -0.01353 0.00375 0.00159
20.65823 0.65871 0.67624 0.67810 -0.00826 0.00144 0.00046
20.89299 0.63568 0.64793 0.65454 -0.00405 -0.00055 -0.00021
21.12774 0.61483 0.62188 0.63459 -0.00104 -0.00179 -0.00228
21.36249 0.59810 0.59864 0.61647 0.00286 -0.00351 -0.00282
21.59724 0.57974 0.58042 0.59818 0.00439 -0.00459 -0.00295
21.83200 0.56150 0.56248 0.57936 0.00708 -0.00590 -0.00496
22.06675 0.54547 0.54699 0.56296 0.00925 -0.00866 -0.00436
22.30150 0.52973 0.52779 0.55023 0.00959 -0.00982 -0.00773
22.53625 0.51707 0.51041 0.53429 0.00919 -0.00635 -0.00962
22.77101 0.50449 0.49468 0.51531 0.00849 -0.00610 -0.01002
23.00576 0.49314 0.48249 0.50409 0.00780 -0.00556 -0.00963
23.24051 0.48355 0.47175 0.49162 0.00888 -0.00601 -0.00910
23.47526 0.47144 0.46103 0.47829 0.01014 -0.00594 -0.00867
23.71002 0.45801 0.45237 0.46885 0.01051 -0.00506 -0.00774
23.94477 0.44412 0.44212 0.45511 0.01081 -0.00286 -0.00720
24.17952 0.43511 0.43015 0.44179 0.01157 -0.00214 -0.00679
24.41428 0.42590 0.41871 0.43078 0.01293 -0.00233 -0.00530
24.64903 0.41563 0.40594 0.41749 0.01260 -0.00172 -0.00321
24.88378 0.40606 0.39708 0.40561 0.01128 -0.00052 -0.00343
25.11853 0.39925 0.39024 0.39641 0.01197 0.00044 -0.00317
25.35329 0.38813 0.38066 0.38826 0.01139 -0.00043 -0.00319
25.58804 0.37841 0.37001 0.37908 0.01194 0.00151 -0.00310
25.82279 0.36797 0.36101 0.36954 0.01158 0.00261 -0.00349
26.05754 0.35816 0.35066 0.36163 0.01130 0.00356 -0.00424
26.29230 0.34959 0.34037 0.35279 0.01150 0.00262 -0.00420
26.52705 0.34068 0.33063 0.34451 0.01171 0.00317 -0.00395
26.76180 0.33308 0.32113 0.33403 0.01153 0.00393 -0.00332
26.99655 0.32420 0.31280 0.32436 0.01104 0.00375 -0.00282
27.23131 0.31755 0.30420 0.31651 0.01186 0.00298 -0.00315
27.46606 0.31054 0.29744 0.30972 0.01261 0.00250 -0.00368
27.70081 0.30487 0.28965 0.30293 0.01245 0.00210 -0.00371
27.93556 0.29848 0.28347 0.29605 0.01145 0.00256 -0.00345
28.17032 0.29120 0.27696 0.28997 0.01207 0.00175 -0.00379
28.40507 0.28571 0.27082 0.28425 0.01225 0.00102 -0.00481
28.63982 0.28021 0.26454 0.27831 0.01235 0.00104 -0.00557
28.87458 0.27287 0.25967 0.27183 0.01226 0.00024 -0.00624
29.10933 0.26721 0.25492 0.26645 0.01220 0.00048 -0.00591
29.34408 0.26260 0.24909 0.26093 0.01172 0.00045 -0.00516
29.57883 0.25788 0.24361 0.25622 0.01118 0.00032 -0.00428
29.81359 0.25361 0.23907 0.25224 0.01139 -0.00005 -0.00450
30.04834 0.24880 0.23503 0.24734 0.01176 0.00007 -0.00441
30.28309 0.24262 0.22925 0.24266 0.01181 0.00032 -0.00381
30.51784 0.23813 0.22340 0.23722 0.01215 0.00027 -0.00379
30.75260 0.23163 0.21725 0.23126 0.01131 -0.00055 -0.00384
30.98735 0.22443 0.21076 0.22398 0.01160 0.00017 -0.00329
31.22210 0.21750 0.20473 0.21692 0.01063 0.00015 -0.00300
31.45685 0.21086 0.19788 0.20965 0.01052 -0.00035 -0.00359
31.69161 0.20370 0.19080 0.20234 0.01074 -0.00063 -0.00379
31.92636 0.19710 0.18452 0.19652 0.01016 -0.00066 -0.00391
32.16111 0.19110 0.17918 0.19053 0.00958 -0.00087 -0.00312
32.39587 0.18534 0.17450 0.18483 0.00969 -0.00150 -0.00211
32.63062 0.17933 0.16880 0.17819 0.00941 -0.00146 -0.00156
32.86537 0.17210 0.16237 0.17171 0.00883 -0.00130 -0.00144
33.10012 0.16654 0.15617 0.16485 0.00858 -0.00144 -0.00176
33.33488 0.16007 0.14966 0.15846 0.00792 -0.00123 -0.00152
33.56963 0.15425 0.14384 0.15257 0.00693 -0.00134 -0.00153
33.80438 0.14766 0.13688 0.14624 0.00594 -0.00100 -0.00099
34.03913 0.14113 0.13103 0.13996 0.00472 -0.00148 -0.00118
34.27389 0.13372 0.12490 0.13318 0.00426 -0.00121 -0.00105
34.50864 0.12595 0.11831 0.12645 0.00317 -0.00073 -0.00137
34.74339 0.11813 0.11140 0.11846 0.00268 -0.00058 -0.00103
34.97814 0.10943 0.10473 0.11077 0.00253 -0.00061 -0.00073
35.21290 0.10133 0.09780 0.10336 0.00175 0.00005 -0.00078
35.44765 0.09401 0.09157 0.09588 0.00146 0.00031 -0.00088
35.68240 0.08783 0.08559 0.08906 0.00119 0.00040 -0.00090
35.91715 0.08166 0.07966 0.08225 0.00092 0.00024 -0.00090
36.15191 0.07564 0.07398 0.07606 0.00068 0.00013 -0.00074
36.38666 0.07029 0.06863 0.07043 0.00050 -0.00004 -0.00061
36.62141 0.06506 0.06427 0.06556 0.00020 0.00016 -0.00064
36.85617 0.06087 0.06103 0.06182 0.00032 0.00007 -0.00033
37.09092 0.05746 0.05767 0.05863 0.00027 -0.00020 -0.00002
37.32567 0.05432 0.05469 0.05550 -0.00001 0.00004 0.00016
37.56042 0.05117 0.05215 0.05282 -0.00021 0.00010 0.00001
37.79518 0.04892 0.05041 0.05047 -0.00023 0.00015 0.00001
38.02993 0.04734 0.04856 0.04867 -0.00014 0.00016 0.00002
38.26468 0.04572 0.04707 0.04672 -0.00030 0.00016 -0.00004
38.49943 0.04429 0.04560 0.04525 -0.00035 0.00008 -0.00012
38.73419 0.04234 0.04361 0.04339 -0.00032 -0.00011 0.00017
38.96894 0.04057 0.04170 0.04131 -0.00020 -0.00009 0.00005
39.20369 0.03838 0.03955 0.03924 -0.00015 -0.00018 0.00006
39.43844 0.03621 0.03722 0.03716 -0.00017 -0.00024 -0.00005
39.67320 0.03392 0.03453 0.03461 -0.00019 -0.00024 -0.00006
39.90795 0.03166 0.03216 0.03211 -0.00022 -0.00031 0.00003
40.14270 0.02954 0.03030 0.02988 -0.00008 -0.00047 -0.00012
40.37745 0.02769 0.02862 0.02812 -0.00009 -0.00055 -0.00003
40.61221 0.02616 0.02693 0.02649 0.00001 -0.00054 -0.00007
40.84696 0.02486 0.02566 0.02517 0.00017 -0.00049 0.00003
41.08171 0.02365 0.02435 0.02405 0.00026 -0.00061 0.00001
41.31647 0.02263 0.02306 0.02280 0.00029 -0.00065 -0.00006
41.55122 0.02151 0.02193 0.02136 0.00029 -0.00062 -0.00002
41.78597 0.01999 0.02044 0.02012 0.00015 -0.00050 -0.00011
42.02072 0.01858 0.01917 0.01882 0.00019 -0.00048 -0.00011
42.25548 0.01736 0.01793 0.01761 0.00010 -0.00040 -0.00003
42.49023 0.01646 0.01706 0.01659 0.00006 -0.00032 -0.00017
42.72498 0.01573 0.01620 0.01577 -0.00001 -0.00038 -0.00018
42.95973 0.01479 0.01530 0.01483 0.00001 -0.00039 -0.00015
43.19449 0.01401 0.01421 0.01396 -0.00008 -0.00032 -0.00021
43.42924 0.01306 0.01324 0.01288 -0.00009 -0.00027 -0.00025
43.66399 0.01202 0.01220 0.01188 -0.00013 -0.00024 -0.00024
43.89874 0.01103 0.01118 0.01094 -0.00001 -0.00022 -0.00018
44.13350 0.01026 0.01022 0.01014 0.00007 -0.00025 -0.00013
44.36825 0.00952 0.00954 0.00944 0.00014 -0.00024 -0.00010
44.60300 0.00894 0.00902 0.00884 0.00016 -0.00025 -0.00008
44.83776 0.00845 0.00849 0.00828 0.00017 -0.00026 -0.00002
45.07251 0.00803 0.00797 0.00783 0.00023 -0.00018 0.00001
45.30726 0.00763 0.00764 0.00740 0.00022 -0.00015 0.00002
45.54201 0.00728 0.00733 0.00709 0.00024 -0.00013 0.00001
45.77677 0.00697 0.00700 0.00682 0.00026 -0.00014 -0.00002
46.01152 0.00669 0.00663 0.00656 0.00024 -0.00008 -0.00007
46.24627 0.00637 0.00644 0.00622 0.00025 -0.00008 -0.00007
46.48102 0.00604 0.00606 0.00592 0.00025 -0.00006 -0.00007
46.71578 0.00578 0.00579 0.00558 0.00024 -0.00010 -0.00009
46.95053 0.00550 0.00543 0.00524 0.00023 -0.00010 -0.00010
47.18528 0.00518 0.00506 0.00498 0.00021 -0.00009 -0.00013
47.42003 0.00491 0.00474 0.00476 0.00018 -0.00013 -0.00007
47.65479 0.00475 0.00450 0.00452 0.00015 -0.00015 -0.00006
47.88954 0.00466 0.00443 0.00444 0.00013 -0.00013 -0.00008
48.12429 0.00462 0.00436 0.00442 0.00009 -0.00010 -0.00007
48.35904 0.00453 0.00430 0.00438 0.00005 -0.00012 -0.00007
48.59380 0.00442 0.00425 0.00436 0.00004 -0.00011 -0.00009
48.82855 0.00436 0.00414 0.00426 0.00003 -0.00007 -0.00013
49.06330 0.00423 0.00403 0.00416 0.00005 -0.00004 -0.00007
49.29806 0.00404 0.00391 0.00404 0.00005 -0.00005 -0.00004
49.53281 0.00383 0.00373 0.00391 0.00007 -0.00006 -0.00005
49.76756 0.00379 0.00362 0.00389 0.00008 -0.00005 -0.00008
50.00231 0.00381 0.00357 0.00378 0.00009 -0.00005 -0.00007
50.23707 0.00370 0.00349 0.00369 0.00005 -0.00004 -0.00005
50.47182 0.00358 0.00343 0.00362 0.00008 -0.00005 -0.00007
50.70657 0.00346 0.00334 0.00355 0.00006 -0.00009 -0.00007
50.94132 0.00334 0.00323 0.00345 0.00003 -0.00005 -0.00007
51.17608 0.00315 0.00308 0.00328 0.00001 -0.00004 -0.00006
51.41083 0.00291 0.00282 0.00305 -0.00001 0.00000 -0.00003
51.64558 0.00259 0.00252 0.00276 -0.00001 0.00002 -0.00001
51.88033 0.00233 0.00226 0.00249 -0.00003 0.00003 -0.00001
52.11509 0.00207 0.00202 0.00222 -0.00003 0.00002 -0.00001
52.34984 0.00184 0.00178 0.00193 -0.00003 -0.00000 -0.00001
52.58459 0.00170 0.00159 0.00173 -0.00007 -0.00001 0.00002
52.81935 0.00160 0.00155 0.00163 -0.00008 -0.00002 0.00002
53.05410 0.00153 0.00151 0.00155 -0.00006 -0.00001 0.00003
53.28885 0.00149 0.00147 0.00151 -0.00003 -0.00002 0.00006
53.52360 0.00147 0.00143 0.00146 -0.00004 -0.00002 0.00006
53.75836 0.00145 0.00141 0.00142 -0.00002 -0.00003 0.00006
53.99311 0.00142 0.00140 0.00137 -0.00002 -0.00004 0.00007
54.22786 0.00138 0.00133 0.00132 -0.00004 -0.00006 0.00005
54.46261 0.00132 0.00128 0.00128 -0.00002 -0.00006 0.00005
54.69737 0.00128 0.00124 0.00124 -0.00004 -0.00007 0.00005
54.93212 0.00122 0.00120 0.00117 -0.00003 -0.00005 0.00005
55.16687 0.00117 0.00112 0.00112 -0.00002 -0.00005 0.00005
55.40162 0.00109 0.00103 0.00103 -0.00001 -0.00004 0.00004
55.63638 0.00095 0.00092 0.00091 -0.00001 -0.00003 0.00004
55.87113 0.00081 0.00077 0.00075 -0.00000 -0.00002 0.00003
56.10588 0.00064 0.00060 0.00061 -0.00001 -0.00001 0.00002
56.34063 0.00053 0.00053 0.00050 -0.00000 -0.00001 0.00002
56.57539 0.00049 0.00049 0.00047 0.00001 -0.00001 0.00002
56.81014 0.00046 0.00047 0.00045 0.00001 -0.00001 0.00002
57.04489 0.00044 0.00045 0.00042 0.00002 -0.00001 0.00002
57.27965 0.00043 0.00042 0.00041 0.00002 -0.00002 0.00002
57.51440 0.00040 0.00038 0.00039 0.00001 -0.00002 0.00000
57.74915 0.00035 0.00034 0.00034 0.00001 -0.00002 -0.00000
57.98390 0.00027 0.00027 0.00027 0.00001 -0.00002 -0.00000
58.21866 0.00019 0.00019 0.00019 0.00001 -0.00001 0.00000
58.45341 0.00013 0.00012 0.00013 0.00000 -0.00001 -0.00000
58.68816 0.00009 0.00009 0.00009 0.00000 -0.00000 0.00000
58.92291 0.00008 0.00007 0.00008 0.00000 -0.00000 -0.00000
59.15767 0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000
59.39242 0.00007 0.00006 0.00007 0.00000 -0.00000 -0.00000
59.62717 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
59.86192 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
60.09668 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
60.33143 0.00006 0.00005 0.00006 0.00000 -0.00000 -0.00000
60.56618 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
60.80094 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
61.03569 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
61.27044 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
61.50519 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
61.73995 0.00005 0.00004 0.00005 0.00000 -0.00000 -0.00000
61.97470 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
62.20945 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
62.44420 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
62.67896 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
62.91371 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
63.14846 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
63.38321 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
63.61797 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
63.85272 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
64.08747 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
64.32222 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
64.55698 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
64.79173 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
65.02648 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
65.26124 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
65.49599 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
65.73074 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
65.96549 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
66.20025 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
66.43500 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
66.66975 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
66.90450 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
67.13926 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
67.37401 0.00003 0.00002 0.00003 0.00000 -0.00000 -0.00000
67.60876 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000
67.84351 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000
68.07827 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000
68.31302 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000
68.54777 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000
68.78253 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000
69.01728 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000
69.25203 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000
69.48678 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000
69.72154 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000
69.95629 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000
70.19104 0.00002 0.00002 0.00002 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 3.33317 3.57501 3.39883 -0.24598 0.18480 -0.00026
0.23475 3.34102 3.58416 3.41039 -0.24830 0.18826 -0.00133
0.46951 3.36659 3.61356 3.45107 -0.25584 0.20033 -0.00515
0.70426 3.41482 3.66091 3.43522 -0.26990 0.19990 -0.00973
0.93901 3.46690 3.72700 3.38017 -0.28833 0.20610 0.00555
1.17376 3.53430 3.84396 3.50212 -0.34158 0.25567 -0.02064
1.40852 3.42366 4.03349 3.62664 -0.37443 0.34271 -0.09845
1.64327 3.51020 4.17007 3.73431 -0.38719 0.36229 -0.03311
1.87802 3.51503 3.56588 3.70337 -0.07946 -0.02620 0.11995
2.11277 3.56426 3.78653 3.76714 -0.10818 0.06365 0.20787
2.34753 3.72074 3.79409 3.59378 -0.10755 -0.11208 0.26417
2.58228 3.97901 3.93507 3.93554 -0.20177 -0.03137 0.29700
2.81703 4.14074 4.17865 4.12513 -0.16519 -0.01957 0.35552
3.05178 4.13038 4.33779 4.09610 -0.22271 0.04357 0.14859
3.28654 3.55070 3.94246 3.23266 -0.35331 -0.10569 -0.24152
3.52129 3.40980 3.17486 3.27803 0.02206 -0.24479 -0.10719
3.75604 3.21935 3.09790 3.02860 0.04705 -0.26281 0.09857
3.99079 3.33134 3.08905 2.70256 0.07194 -0.39033 0.04115
4.22555 3.06304 3.43081 2.81009 0.08188 -0.35352 -0.01772
4.46030 2.82632 2.81868 2.69032 0.02318 -0.22060 0.09037
4.69505 2.13446 1.76629 2.14498 0.15772 -0.04566 0.02784
4.92981 1.42342 1.52805 1.71416 0.19456 -0.07429 -0.03302
5.16456 1.06271 1.01321 1.16215 0.20732 -0.09924 -0.02858
5.39931 0.99021 0.80386 1.12160 0.09053 0.02807 -0.03807
5.63406 1.10604 0.95691 1.25140 0.14272 -0.03521 -0.15646
5.86882 1.33260 1.19314 1.37779 0.13521 -0.03858 -0.08990
6.10357 1.56925 1.45159 1.56143 0.12518 -0.02979 -0.05439
6.33832 1.77398 1.66560 1.79286 0.10849 -0.03377 -0.04993
6.57307 1.83356 1.71627 1.89265 0.11825 -0.04565 -0.04627
6.80783 1.88972 1.83544 1.87420 0.11662 -0.06612 -0.05007
7.04258 1.99347 1.97508 2.00002 0.11836 -0.07315 -0.05757
7.27733 2.04472 1.99731 2.08095 0.11333 -0.02228 -0.04412
7.51208 2.06353 1.99452 2.09175 0.06985 0.01377 -0.03049
7.74684 2.12967 2.06593 2.15934 0.04454 0.00210 -0.02389
7.98159 2.22003 2.13306 2.19914 0.06186 -0.02132 0.00051
8.21634 2.30387 2.21820 2.28279 0.05824 -0.01011 -0.01862
8.45110 2.38485 2.26919 2.35725 0.04768 -0.00514 -0.03195
8.68585 2.44764 2.34587 2.43986 0.03141 -0.01163 -0.03783
8.92060 2.50198 2.42260 2.51842 0.02647 -0.01288 -0.02396
9.15535 2.56638 2.49740 2.56561 0.01936 -0.01435 -0.03175
9.39011 2.61792 2.57116 2.60020 0.04190 -0.01883 -0.01877
9.62486 2.63678 2.62624 2.64553 0.05370 -0.02673 -0.01104
9.85961 2.65528 2.60085 2.65495 0.06782 -0.03297 -0.00499
10.09436 2.65393 2.59996 2.62390 0.05697 -0.03605 0.01529
10.32912 2.64119 2.56780 2.58469 0.01764 -0.03325 0.01143
10.56387 2.57890 2.49424 2.50442 0.00247 -0.03137 0.00791
10.79862 2.49026 2.42054 2.41269 0.00779 -0.00683 0.01563
11.03337 2.41062 2.36255 2.30786 0.01360 0.00277 0.01296
11.26813 2.30866 2.31983 2.21248 0.00409 0.01496 0.00695
11.50288 2.22193 2.25660 2.11801 -0.01119 0.03234 0.01612
11.73763 2.12068 2.12869 2.02837 -0.03827 0.04334 0.01624
11.97238 1.98111 2.00052 1.92425 -0.06009 0.05653 0.03563
12.20714 1.84481 1.91889 1.83836 -0.06357 0.07208 0.03806
12.44189 1.71152 1.82001 1.76499 -0.06597 0.09621 0.01645
12.67664 1.60314 1.71514 1.69342 -0.05269 0.10617 0.00873
12.91140 1.50439 1.59544 1.59548 -0.03568 0.09317 0.00018
13.14615 1.42337 1.45836 1.53042 -0.00716 0.05831 -0.00245
13.38090 1.35113 1.31223 1.39098 0.00261 0.02314 0.01616
13.61565 1.07655 1.07130 1.12556 -0.02650 0.00685 0.04293
13.85041 0.92650 0.89554 0.97092 -0.02990 -0.00381 0.01129
14.08516 0.82978 0.80519 0.86094 0.00961 -0.01652 0.00566
14.31991 0.72606 0.69670 0.76614 0.00148 -0.01034 0.00606
14.55466 0.63472 0.59806 0.62044 -0.00944 -0.00794 0.01516
14.78942 0.53602 0.50275 0.50191 -0.01770 -0.01296 0.00600
15.02417 0.43062 0.42295 0.43645 -0.02055 -0.02121 0.00546
15.25892 0.37390 0.36692 0.40192 -0.00328 -0.02292 0.00554
15.49367 0.31902 0.32058 0.36610 0.00232 -0.01616 0.00841
15.72843 0.30478 0.29630 0.33151 0.01705 -0.01530 0.00664
15.96318 0.26743 0.28493 0.30759 0.00681 -0.00968 0.00500
16.19793 0.23933 0.24778 0.28573 -0.00119 -0.00398 0.01271
16.43269 0.22846 0.22074 0.26550 -0.00026 -0.00498 0.01154
16.66744 0.23005 0.20569 0.25194 0.00890 -0.00272 0.00406
16.90219 0.22168 0.18751 0.23330 0.01328 -0.00621 -0.01073
17.13694 0.21913 0.16939 0.21614 0.01729 -0.01134 -0.01760
17.37170 0.20365 0.15873 0.22223 0.02540 -0.00992 -0.01589
17.60645 0.18829 0.15198 0.22651 0.03293 -0.01145 -0.01324
17.84120 0.17983 0.15166 0.23335 0.03997 -0.00318 -0.01132
18.07595 0.17841 0.15729 0.23345 0.04312 0.00404 -0.01427
18.31071 0.17962 0.16982 0.23700 0.04747 0.00518 -0.01360
18.54546 0.18356 0.17698 0.22721 0.05027 0.00562 -0.01376
18.78021 0.18595 0.18436 0.21966 0.04889 0.00499 -0.01722
19.01496 0.19584 0.18669 0.21954 0.04045 0.00171 -0.02329
19.24972 0.21038 0.18773 0.22234 0.03950 0.00149 -0.02628
19.48447 0.22220 0.19600 0.22982 0.03998 0.00030 -0.02270
19.71922 0.24105 0.20487 0.24349 0.04436 -0.00515 -0.02145
19.95397 0.25345 0.21803 0.25555 0.04742 -0.00522 -0.02043
20.18873 0.27321 0.22843 0.26276 0.04701 -0.00667 -0.02033
20.42348 0.28757 0.24014 0.28067 0.04848 -0.00886 -0.01902
20.65823 0.30181 0.25464 0.29838 0.04950 -0.00905 -0.01815
20.89299 0.31811 0.27056 0.31573 0.04741 -0.00901 -0.01834
21.12774 0.33313 0.28690 0.33091 0.04600 -0.00879 -0.01791
21.36249 0.34705 0.30395 0.34265 0.04324 -0.00836 -0.01640
21.59724 0.35652 0.31942 0.35352 0.04081 -0.00743 -0.01605
21.83200 0.37030 0.33296 0.36407 0.03949 -0.00729 -0.01564
22.06675 0.38136 0.34387 0.37516 0.03583 -0.00617 -0.01593
22.30150 0.39280 0.35493 0.38559 0.03218 -0.00156 -0.01575
22.53625 0.40424 0.36739 0.39041 0.02971 0.00085 -0.01331
22.77101 0.41418 0.38088 0.40263 0.02894 -0.00039 -0.01032
23.00576 0.42474 0.39461 0.41222 0.02802 0.00137 -0.00821
23.24051 0.43029 0.40406 0.41941 0.02809 0.00022 -0.00734
23.47526 0.43570 0.41512 0.42775 0.02656 0.00237 -0.00593
23.71002 0.44164 0.42225 0.43463 0.02501 0.00427 -0.00478
23.94477 0.45012 0.42784 0.43883 0.02446 0.00451 -0.00422
24.17952 0.46043 0.43402 0.44605 0.02309 0.00331 -0.00314
24.41428 0.46537 0.44066 0.45277 0.02218 0.00366 -0.00181
24.64903 0.47176 0.44819 0.45837 0.01964 0.00411 -0.00242
24.88378 0.47924 0.45814 0.46768 0.01903 0.00478 -0.00322
25.11853 0.48282 0.46370 0.47540 0.01778 0.00363 -0.00399
25.35329 0.48694 0.46693 0.48173 0.01759 0.00419 -0.00369
25.58804 0.49192 0.47272 0.48666 0.01615 0.00449 -0.00429
25.82279 0.49726 0.47787 0.49360 0.01559 0.00400 -0.00444
26.05754 0.50230 0.48257 0.49822 0.01496 0.00243 -0.00386
26.29230 0.50871 0.48866 0.50323 0.01457 0.00149 -0.00357
26.52705 0.51431 0.49390 0.50662 0.01397 0.00186 -0.00285
26.76180 0.51999 0.50064 0.51190 0.01332 0.00100 -0.00314
26.99655 0.52575 0.50693 0.51774 0.01309 -0.00020 -0.00313
27.23131 0.53096 0.51335 0.52497 0.01331 -0.00116 -0.00357
27.46606 0.53706 0.51994 0.53042 0.01162 -0.00095 -0.00383
27.70081 0.54143 0.52533 0.53616 0.01042 -0.00124 -0.00327
27.93556 0.54492 0.53183 0.54108 0.01031 -0.00144 -0.00351
28.17032 0.54944 0.53704 0.54591 0.00987 -0.00214 -0.00399
28.40507 0.55445 0.54188 0.55058 0.00943 -0.00184 -0.00390
28.63982 0.55703 0.54769 0.55422 0.00881 -0.00221 -0.00365
28.87458 0.56123 0.55250 0.55850 0.00796 -0.00168 -0.00216
29.10933 0.56548 0.55640 0.56273 0.00701 -0.00151 -0.00097
29.34408 0.56951 0.55981 0.56689 0.00642 -0.00165 -0.00039
29.57883 0.57280 0.56406 0.57044 0.00599 -0.00158 -0.00062
29.81359 0.57530 0.56751 0.57352 0.00631 -0.00173 -0.00065
30.04834 0.57623 0.57056 0.57542 0.00575 -0.00092 0.00016
30.28309 0.57855 0.57164 0.57704 0.00480 -0.00137 0.00004
30.51784 0.58005 0.57398 0.57824 0.00380 -0.00154 0.00011
30.75260 0.58026 0.57648 0.57903 0.00325 -0.00113 0.00042
30.98735 0.58199 0.57894 0.57973 0.00262 -0.00089 0.00012
31.22210 0.58381 0.58097 0.58195 0.00177 -0.00170 0.00010
31.45685 0.58612 0.58374 0.58430 0.00197 -0.00183 0.00002
31.69161 0.58829 0.58652 0.58748 0.00104 -0.00154 0.00045
31.92636 0.59146 0.59096 0.59048 0.00013 -0.00154 0.00144
32.16111 0.59416 0.59460 0.59329 0.00027 -0.00184 0.00187
32.39587 0.59689 0.59723 0.59542 -0.00036 -0.00134 0.00213
32.63062 0.59827 0.59942 0.59745 -0.00132 -0.00095 0.00149
32.86537 0.60120 0.60174 0.60001 -0.00174 -0.00073 0.00104
33.10012 0.60388 0.60418 0.60253 -0.00228 -0.00052 0.00097
33.33488 0.60616 0.60768 0.60582 -0.00338 -0.00032 0.00101
33.56963 0.60850 0.61028 0.60843 -0.00384 -0.00013 0.00112
33.80438 0.61048 0.61315 0.61112 -0.00429 -0.00011 0.00104
34.03913 0.61273 0.61705 0.61339 -0.00397 -0.00002 0.00078
34.27389 0.61413 0.61990 0.61609 -0.00401 0.00059 0.00074
34.50864 0.61743 0.62318 0.61842 -0.00388 0.00068 0.00088
34.74339 0.62007 0.62668 0.62138 -0.00328 0.00063 0.00105
34.97814 0.62397 0.63085 0.62527 -0.00316 0.00079 0.00089
35.21290 0.62918 0.63532 0.62962 -0.00307 0.00090 0.00060
35.44765 0.63511 0.64058 0.63458 -0.00260 0.00049 0.00065
35.68240 0.64084 0.64564 0.63990 -0.00233 0.00023 0.00066
35.91715 0.64660 0.65107 0.64568 -0.00214 -0.00017 0.00063
36.15191 0.65260 0.65701 0.65218 -0.00184 -0.00019 0.00101
36.38666 0.65904 0.66327 0.65881 -0.00177 -0.00001 0.00084
36.62141 0.66562 0.67024 0.66581 -0.00129 -0.00012 0.00099
36.85617 0.67264 0.67659 0.67278 -0.00108 -0.00022 0.00106
37.09092 0.67905 0.68242 0.67906 -0.00095 -0.00022 0.00099
37.32567 0.68525 0.68837 0.68508 -0.00098 -0.00002 0.00068
37.56042 0.69146 0.69444 0.69113 -0.00062 -0.00009 0.00042
37.79518 0.69767 0.69989 0.69701 -0.00029 -0.00020 0.00038
38.02993 0.70328 0.70479 0.70224 -0.00026 -0.00028 0.00035
38.26468 0.70819 0.70958 0.70719 -0.00012 -0.00030 0.00019
38.49943 0.71269 0.71361 0.71161 0.00005 -0.00060 0.00040
38.73419 0.71669 0.71732 0.71563 0.00036 -0.00047 0.00032
38.96894 0.72082 0.72129 0.71969 0.00045 -0.00045 0.00012
39.20369 0.72458 0.72467 0.72363 0.00047 -0.00053 0.00004
39.43844 0.72866 0.72842 0.72733 0.00056 -0.00050 0.00001
39.67320 0.73241 0.73216 0.73109 0.00065 -0.00052 0.00014
39.90795 0.73657 0.73653 0.73520 0.00075 -0.00050 -0.00000
40.14270 0.74095 0.74097 0.73972 0.00089 -0.00054 -0.00003
40.37745 0.74523 0.74494 0.74410 0.00093 -0.00040 0.00006
40.61221 0.74956 0.74917 0.74847 0.00103 -0.00030 0.00002
40.84696 0.75371 0.75311 0.75265 0.00106 -0.00027 0.00004
41.08171 0.75764 0.75685 0.75642 0.00099 -0.00025 -0.00007
41.31647 0.76129 0.76047 0.75990 0.00091 -0.00012 -0.00011
41.55122 0.76451 0.76391 0.76356 0.00074 -0.00001 -0.00013
41.78597 0.76796 0.76726 0.76716 0.00080 0.00006 -0.00015
42.02072 0.77152 0.77083 0.77063 0.00075 0.00006 -0.00007
42.25548 0.77527 0.77437 0.77423 0.00075 0.00010 -0.00015
42.49023 0.77885 0.77792 0.77782 0.00075 0.00010 -0.00020
42.72498 0.78219 0.78109 0.78114 0.00086 0.00002 -0.00014
42.95973 0.78533 0.78405 0.78427 0.00080 0.00011 -0.00011
43.19449 0.78837 0.78716 0.78741 0.00091 0.00016 -0.00014
43.42924 0.79133 0.79019 0.79038 0.00094 0.00016 -0.00010
43.66399 0.79435 0.79318 0.79356 0.00103 0.00011 -0.00001
43.89874 0.79747 0.79627 0.79671 0.00119 0.00009 0.00004
44.13350 0.80064 0.79952 0.79990 0.00114 0.00008 0.00002
44.36825 0.80371 0.80267 0.80297 0.00113 0.00011 0.00004
44.60300 0.80680 0.80574 0.80602 0.00109 0.00010 0.00005
44.83776 0.80975 0.80860 0.80900 0.00111 0.00015 0.00002
45.07251 0.81256 0.81150 0.81188 0.00107 0.00019 -0.00003
45.30726 0.81535 0.81431 0.81471 0.00103 0.00015 -0.00007
45.54201 0.81800 0.81698 0.81745 0.00104 0.00013 -0.00011
45.77677 0.82059 0.81950 0.82007 0.00097 0.00014 -0.00015
46.01152 0.82308 0.82205 0.82254 0.00097 0.00012 -0.00014
46.24627 0.82549 0.82444 0.82495 0.00095 0.00010 -0.00012
46.48102 0.82786 0.82677 0.82733 0.00091 0.00007 -0.00014
46.71578 0.83027 0.82909 0.82965 0.00088 0.00003 -0.00012
46.95053 0.83245 0.83128 0.83199 0.00084 0.00005 -0.00012
47.18528 0.83474 0.83358 0.83433 0.00084 0.00004 -0.00010
47.42003 0.83700 0.83585 0.83657 0.00079 0.00004 -0.00007
47.65479 0.83925 0.83817 0.83883 0.00081 0.00006 -0.00009
47.88954 0.84140 0.84038 0.84108 0.00077 0.00011 -0.00010
48.12429 0.84345 0.84245 0.84318 0.00078 0.00008 -0.00009
48.35904 0.84537 0.84445 0.84514 0.00079 0.00008 -0.00010
48.59380 0.84727 0.84633 0.84703 0.00082 0.00011 -0.00012
48.82855 0.84911 0.84818 0.84885 0.00084 0.00013 -0.00007
49.06330 0.85083 0.84997 0.85064 0.00086 0.00009 -0.00003
49.29806 0.85257 0.85171 0.85240 0.00086 0.00007 -0.00007
49.53281 0.85436 0.85348 0.85415 0.00087 0.00008 -0.00010
49.76756 0.85619 0.85523 0.85587 0.00085 0.00007 -0.00009
50.00231 0.85777 0.85692 0.85746 0.00081 0.00007 -0.00007
50.23707 0.85932 0.85852 0.85907 0.00081 0.00007 -0.00009
50.47182 0.86085 0.86010 0.86065 0.00080 0.00004 -0.00007
50.70657 0.86235 0.86158 0.86214 0.00078 0.00007 -0.00007
50.94132 0.86380 0.86302 0.86354 0.00077 0.00010 -0.00005
51.17608 0.86517 0.86441 0.86492 0.00077 0.00010 -0.00002
51.41083 0.86657 0.86576 0.86628 0.00077 0.00011 -0.00002
51.64558 0.86799 0.86721 0.86767 0.00078 0.00007 -0.00003
51.88033 0.86947 0.86871 0.86913 0.00079 0.00004 -0.00005
52.11509 0.87095 0.87017 0.87054 0.00079 0.00001 -0.00005
52.34984 0.87250 0.87168 0.87204 0.00078 0.00001 -0.00003
52.58459 0.87400 0.87323 0.87358 0.00079 0.00000 -0.00003
52.81935 0.87549 0.87476 0.87509 0.00082 0.00001 -0.00004
53.05410 0.87692 0.87617 0.87653 0.00085 0.00001 -0.00004
53.28885 0.87831 0.87753 0.87793 0.00084 -0.00000 -0.00004
53.52360 0.87966 0.87887 0.87927 0.00084 -0.00001 -0.00007
53.75836 0.88094 0.88017 0.88056 0.00084 0.00000 -0.00008
53.99311 0.88218 0.88140 0.88182 0.00082 -0.00001 -0.00010
54.22786 0.88339 0.88262 0.88307 0.00083 -0.00001 -0.00012
54.46261 0.88460 0.88382 0.88428 0.00082 0.00001 -0.00011
54.69737 0.88576 0.88501 0.88545 0.00082 0.00003 -0.00012
54.93212 0.88690 0.88614 0.88659 0.00083 0.00004 -0.00012
55.16687 0.88801 0.88723 0.88771 0.00083 0.00004 -0.00013
55.40162 0.88907 0.88834 0.88879 0.00083 0.00005 -0.00014
55.63638 0.89014 0.88941 0.88986 0.00083 0.00005 -0.00015
55.87113 0.89123 0.89049 0.89097 0.00082 0.00005 -0.00015
56.10588 0.89234 0.89163 0.89210 0.00081 0.00003 -0.00015
56.34063 0.89351 0.89280 0.89327 0.00081 0.00003 -0.00014
56.57539 0.89464 0.89392 0.89440 0.00081 0.00003 -0.00014
56.81014 0.89572 0.89500 0.89548 0.00080 0.00002 -0.00014
57.04489 0.89677 0.89604 0.89653 0.00079 0.00002 -0.00015
57.27965 0.89778 0.89705 0.89755 0.00078 0.00002 -0.00015
57.51440 0.89876 0.89804 0.89854 0.00077 0.00002 -0.00015
57.74915 0.89972 0.89901 0.89949 0.00076 0.00002 -0.00014
57.98390 0.90067 0.89997 0.90045 0.00076 0.00003 -0.00014
58.21866 0.90164 0.90094 0.90142 0.00075 0.00003 -0.00014
58.45341 0.90262 0.90192 0.90240 0.00075 0.00003 -0.00014
58.68816 0.90360 0.90290 0.90338 0.00075 0.00003 -0.00013
58.92291 0.90456 0.90385 0.90433 0.00074 0.00002 -0.00013
59.15767 0.90548 0.90478 0.90526 0.00074 0.00002 -0.00013
59.39242 0.90639 0.90569 0.90617 0.00074 0.00002 -0.00013
59.62717 0.90727 0.90658 0.90706 0.00073 0.00002 -0.00013
59.86192 0.90814 0.90745 0.90793 0.00073 0.00001 -0.00013
60.09668 0.90899 0.90831 0.90878 0.00073 0.00001 -0.00013
60.33143 0.90983 0.90915 0.90962 0.00072 0.00001 -0.00013
60.56618 0.91066 0.90998 0.91045 0.00072 0.00001 -0.00013
60.80094 0.91147 0.91079 0.91126 0.00071 0.00001 -0.00013
61.03569 0.91227 0.91159 0.91206 0.00071 0.00001 -0.00013
61.27044 0.91305 0.91238 0.91285 0.00071 0.00001 -0.00012
61.50519 0.91383 0.91316 0.91363 0.00070 0.00001 -0.00012
61.73995 0.91459 0.91393 0.91439 0.00070 0.00001 -0.00012
61.97470 0.91534 0.91468 0.91514 0.00069 0.00001 -0.00012
62.20945 0.91608 0.91542 0.91588 0.00069 0.00000 -0.00012
62.44420 0.91681 0.91616 0.91662 0.00069 0.00000 -0.00012
62.67896 0.91753 0.91688 0.91734 0.00068 0.00000 -0.00012
62.91371 0.91824 0.91759 0.91805 0.00068 0.00000 -0.00012
63.14846 0.91893 0.91829 0.91874 0.00067 0.00000 -0.00012
63.38321 0.91962 0.91898 0.91944 0.00067 0.00000 -0.00012
63.61797 0.92030 0.91966 0.92012 0.00067 0.00000 -0.00012
63.85272 0.92097 0.92034 0.92079 0.00066 0.00000 -0.00012
64.08747 0.92163 0.92100 0.92145 0.00066 0.00000 -0.00012
64.32222 0.92228 0.92166 0.92210 0.00065 0.00000 -0.00012
64.55698 0.92293 0.92230 0.92275 0.00065 0.00000 -0.00012
64.79173 0.92356 0.92294 0.92338 0.00065 -0.00000 -0.00012
65.02648 0.92418 0.92357 0.92401 0.00064 -0.00000 -0.00012
65.26124 0.92480 0.92419 0.92463 0.00064 -0.00000 -0.00012
65.49599 0.92541 0.92480 0.92524 0.00064 -0.00000 -0.00012
65.73074 0.92601 0.92540 0.92584 0.00063 -0.00000 -0.00011
65.96549 0.92661 0.92600 0.92644 0.00063 -0.00000 -0.00011
66.20025 0.92719 0.92659 0.92702 0.00063 -0.00000 -0.00011
66.43500 0.92777 0.92717 0.92760 0.00062 -0.00000 -0.00011
66.66975 0.92834 0.92775 0.92818 0.00062 -0.00000 -0.00011
66.90450 0.92891 0.92831 0.92874 0.00061 -0.00000 -0.00011
67.13926 0.92946 0.92887 0.92930 0.00061 -0.00000 -0.00011
67.37401 0.93001 0.92943 0.92985 0.00061 -0.00000 -0.00011
67.60876 0.93056 0.92997 0.93039 0.00060 -0.00000 -0.00011
67.84351 0.93109 0.93051 0.93093 0.00060 -0.00000 -0.00011
68.07827 0.93162 0.93105 0.93146 0.00060 -0.00000 -0.00011
68.31302 0.93215 0.93157 0.93199 0.00059 -0.00000 -0.00011
68.54777 0.93266 0.93209 0.93251 0.00059 -0.00000 -0.00011
68.78253 0.93317 0.93261 0.93302 0.00059 -0.00000 -0.00011
69.01728 0.93368 0.93311 0.93352 0.00058 -0.00000 -0.00011
69.25203 0.93418 0.93362 0.93402 0.00058 -0.00000 -0.00011
69.48678 0.93467 0.93411 0.93452 0.00058 -0.00000 -0.00011
69.72154 0.93516 0.93460 0.93501 0.00057 -0.00000 -0.00011
69.95629 0.93564 0.93509 0.93549 0.00057 -0.00001 -0.00011
70.19104 0.93611 0.93556 0.93597 0.00057 -0.00001 -0.00010
The outermost node in the dielectric function lies at epsilon= -1.0
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.6 %
volume of typ 2: 0.4 %
volume of typ 3: 1.0 %
volume of typ 4: 0.3 %
volume of typ 5: 0.9 %
total charge
# of ion s p d tot
------------------------------------------
1 0.701 1.522 0.039 2.263
2 0.698 1.527 0.038 2.263
3 0.696 1.491 0.033 2.220
4 0.702 1.509 0.033 2.245
5 0.689 1.453 0.056 2.198
6 0.696 1.492 0.031 2.220
7 0.694 1.427 0.086 2.207
8 0.697 1.443 0.091 2.231
9 0.690 1.459 0.054 2.203
10 0.697 1.520 0.033 2.250
11 0.698 1.500 0.034 2.231
12 0.702 1.529 0.034 2.266
13 0.698 1.506 0.034 2.238
14 0.694 1.489 0.037 2.220
15 0.659 1.466 0.039 2.164
16 0.694 1.489 0.038 2.221
17 0.705 1.526 0.035 2.266
18 0.704 1.523 0.034 2.262
19 0.697 1.503 0.033 2.233
20 0.694 1.507 0.033 2.233
21 0.685 1.456 0.053 2.195
22 0.685 1.434 0.055 2.174
23 0.696 1.490 0.031 2.217
24 0.695 1.490 0.033 2.219
25 0.696 1.511 0.032 2.239
26 0.701 1.527 0.040 2.267
27 0.696 1.523 0.038 2.256
28 0.678 1.504 0.026 2.208
29 0.682 1.528 0.028 2.238
30 0.700 1.449 0.092 2.241
31 0.695 1.424 0.088 2.208
32 0.682 1.471 0.046 2.199
33 0.699 1.511 0.033 2.243
34 0.698 1.506 0.034 2.238
35 0.692 1.490 0.031 2.212
36 0.692 1.478 0.032 2.202
37 0.682 1.462 0.034 2.178
38 0.662 1.424 0.033 2.118
39 0.688 1.489 0.037 2.214
40 0.698 1.508 0.034 2.240
41 0.697 1.508 0.033 2.238
42 0.698 1.505 0.034 2.237
43 0.698 1.513 0.033 2.244
44 0.688 1.487 0.048 2.223
45 0.656 1.273 0.105 2.035
46 0.657 1.271 0.105 2.034
47 0.705 1.534 0.040 2.279
48 0.700 1.540 0.039 2.279
49 0.698 1.504 0.035 2.237
50 0.699 1.517 0.033 2.248
51 0.688 1.457 0.058 2.203
52 0.705 1.523 0.033 2.261
53 0.697 1.441 0.090 2.229
54 0.701 1.455 0.092 2.248
55 0.689 1.476 0.057 2.222
56 0.702 1.525 0.033 2.260
57 0.700 1.513 0.035 2.247
58 0.700 1.529 0.034 2.263
59 0.700 1.515 0.034 2.250
60 0.694 1.489 0.038 2.220
61 0.658 1.453 0.038 2.150
62 0.691 1.471 0.036 2.198
63 0.701 1.495 0.034 2.230
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65 0.695 1.491 0.033 2.219
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80 0.698 1.497 0.034 2.229
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85 0.689 1.493 0.037 2.219
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103 0.703 1.511 0.035 2.249
104 0.698 1.515 0.033 2.245
105 0.697 1.500 0.034 2.231
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108 0.686 1.448 0.034 2.168
109 0.698 1.487 0.033 2.218
110 0.697 1.500 0.032 2.229
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112 0.691 1.491 0.031 2.213
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119 0.699 1.529 0.041 2.269
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121 0.680 1.495 0.026 2.201
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123 0.697 1.394 0.047 2.137
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125 0.704 1.522 0.034 2.260
126 0.701 1.500 0.034 2.235
127 0.697 1.494 0.032 2.224
128 0.694 1.477 0.031 2.202
129 0.682 1.443 0.033 2.159
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131 0.678 1.450 0.033 2.162
132 0.693 1.466 0.031 2.190
133 0.689 1.480 0.031 2.201
134 0.704 1.513 0.035 2.252
135 0.703 1.519 0.034 2.256
136 0.682 1.463 0.045 2.190
137 0.656 1.283 0.109 2.047
138 0.654 1.268 0.105 2.027
139 0.693 1.494 0.037 2.223
140 0.703 1.554 0.041 2.298
141 0.705 1.520 0.036 2.262
142 0.690 1.482 0.030 2.202
143 0.684 1.437 0.055 2.176
144 0.702 1.527 0.034 2.263
145 0.699 1.452 0.090 2.241
146 0.694 1.407 0.087 2.188
147 0.683 1.435 0.050 2.168
148 0.695 1.505 0.033 2.232
149 0.696 1.495 0.033 2.224
150 0.699 1.502 0.032 2.233
151 0.697 1.492 0.033 2.222
152 0.692 1.476 0.037 2.205
153 0.659 1.464 0.038 2.161
154 0.695 1.487 0.038 2.220
155 0.696 1.495 0.033 2.224
156 0.698 1.516 0.033 2.247
157 0.701 1.516 0.035 2.252
158 0.700 1.530 0.034 2.264
159 0.692 1.464 0.055 2.210
160 0.691 1.458 0.057 2.206
161 0.699 1.509 0.033 2.241
162 0.698 1.506 0.034 2.238
163 0.698 1.508 0.033 2.238
164 0.702 1.519 0.039 2.260
165 0.704 1.547 0.040 2.291
166 0.680 1.513 0.027 2.220
167 0.683 1.521 0.028 2.231
168 0.698 1.438 0.090 2.226
169 0.702 1.467 0.095 2.264
170 0.687 1.489 0.048 2.224
171 0.696 1.505 0.033 2.234
172 0.699 1.508 0.033 2.241
173 0.703 1.536 0.035 2.274
174 0.705 1.530 0.036 2.271
175 0.692 1.507 0.038 2.238
176 0.668 1.473 0.037 2.178
177 0.690 1.504 0.038 2.232
178 0.697 1.498 0.034 2.229
179 0.695 1.506 0.033 2.234
180 0.704 1.523 0.036 2.262
181 0.703 1.530 0.034 2.268
182 0.690 1.497 0.050 2.236
183 0.656 1.279 0.108 2.043
184 0.661 1.307 0.113 2.080
185 0.703 1.531 0.040 2.274
186 0.702 1.546 0.040 2.288
187 0.701 1.499 0.034 2.234
188 0.700 1.520 0.034 2.253
189 0.694 1.450 0.056 2.200
190 0.698 1.506 0.032 2.237
191 0.700 1.443 0.089 2.232
192 0.698 1.448 0.091 2.237
193 0.695 1.474 0.058 2.226
194 0.703 1.523 0.035 2.261
195 0.700 1.506 0.034 2.240
196 0.697 1.512 0.033 2.243
197 0.697 1.498 0.033 2.228
198 0.693 1.478 0.037 2.208
199 0.658 1.461 0.038 2.157
200 0.694 1.471 0.037 2.201
201 0.697 1.495 0.033 2.226
202 0.696 1.503 0.032 2.231
203 0.698 1.497 0.033 2.229
204 0.698 1.506 0.033 2.237
205 0.684 1.439 0.051 2.174
206 0.686 1.435 0.054 2.174
207 0.703 1.524 0.034 2.261
208 0.704 1.516 0.036 2.256
209 0.689 1.480 0.030 2.199
210 0.690 1.490 0.036 2.216
211 0.706 1.552 0.041 2.299
212 0.682 1.516 0.027 2.226
213 0.679 1.522 0.027 2.228
214 0.691 1.401 0.085 2.177
215 0.701 1.466 0.092 2.260
216 0.684 1.474 0.047 2.205
217 0.695 1.501 0.030 2.227
218 0.676 1.411 0.048 2.135
219 0.694 1.494 0.032 2.220
220 0.697 1.491 0.033 2.221
221 0.687 1.480 0.036 2.203
222 0.691 1.472 0.035 2.197
223 0.686 1.493 0.037 2.216
224 0.699 1.485 0.033 2.217
225 0.695 1.510 0.033 2.237
226 0.704 1.509 0.034 2.247
227 0.701 1.521 0.033 2.255
228 0.689 1.487 0.049 2.225
229 0.825 1.027 0.068 1.920
230 0.662 1.301 0.109 2.072
231 0.697 1.508 0.038 2.243
232 0.704 1.550 0.041 2.295
233 0.706 1.513 0.035 2.253
234 0.698 1.504 0.032 2.235
235 0.691 1.454 0.057 2.202
236 0.708 1.506 0.033 2.247
237 0.704 1.458 0.093 2.254
238 0.695 1.431 0.090 2.215
239 0.690 1.451 0.054 2.195
240 0.697 1.524 0.033 2.255
241 0.701 1.508 0.035 2.244
242 0.693 1.507 0.032 2.232
243 0.694 1.492 0.033 2.219
244 0.693 1.491 0.037 2.222
245 0.661 1.472 0.039 2.173
246 0.693 1.470 0.036 2.199
247 0.696 1.493 0.033 2.222
248 0.698 1.508 0.033 2.239
249 0.695 1.487 0.032 2.215
250 0.697 1.503 0.033 2.232
251 0.690 1.453 0.054 2.197
252 0.692 1.444 0.057 2.194
253 0.700 1.497 0.032 2.228
254 0.700 1.496 0.034 2.230
255 0.699 1.505 0.033 2.237
256 0.704 1.531 0.040 2.274
257 0.699 1.532 0.039 2.270
258 0.676 1.502 0.026 2.204
259 0.684 1.517 0.028 2.229
260 0.702 1.443 0.091 2.236
261 0.700 1.442 0.090 2.232
262 0.694 1.482 0.051 2.227
263 0.699 1.513 0.033 2.245
264 0.702 1.496 0.034 2.232
265 0.700 1.517 0.033 2.250
266 0.714 1.487 0.035 2.235
267 0.689 1.494 0.038 2.221
268 0.671 1.365 0.050 2.085
269 0.689 1.475 0.035 2.200
270 0.705 1.503 0.034 2.241
271 0.702 1.507 0.034 2.243
272 0.700 1.494 0.033 2.227
273 0.696 1.501 0.033 2.230
274 0.697 1.496 0.034 2.227
275 0.664 1.317 0.106 2.086
276 0.658 1.290 0.109 2.058
277 0.164 0.002 0.000 0.167
278 0.161 0.002 0.000 0.163
279 0.163 0.002 0.000 0.165
280 0.166 0.002 0.000 0.168
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282 0.167 0.002 0.000 0.170
283 0.168 0.002 0.000 0.171
284 0.169 0.002 0.000 0.172
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286 0.169 0.002 0.000 0.171
287 0.167 0.002 0.000 0.170
288 0.165 0.002 0.000 0.167
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303 0.167 0.002 0.000 0.170
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310 0.169 0.003 0.000 0.171
311 0.169 0.003 0.000 0.172
312 0.168 0.002 0.000 0.170
313 0.167 0.002 0.000 0.169
314 0.166 0.002 0.000 0.168
315 0.168 0.002 0.000 0.170
316 0.163 0.002 0.000 0.165
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318 0.163 0.002 0.000 0.165
319 0.166 0.002 0.000 0.168
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322 0.169 0.002 0.000 0.172
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327 0.163 0.002 0.000 0.166
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329 0.162 0.002 0.000 0.165
330 0.165 0.002 0.000 0.167
331 0.166 0.002 0.000 0.169
332 0.163 0.003 0.000 0.166
333 0.164 0.002 0.000 0.166
334 0.164 0.002 0.000 0.166
335 0.166 0.002 0.000 0.168
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337 0.164 0.002 0.000 0.167
338 0.166 0.002 0.000 0.169
339 0.165 0.002 0.000 0.167
340 0.164 0.002 0.000 0.166
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342 0.166 0.002 0.000 0.168
343 0.166 0.002 0.000 0.168
344 0.160 0.003 0.000 0.163
345 0.167 0.002 0.000 0.169
346 0.163 0.003 0.000 0.165
347 0.166 0.002 0.000 0.168
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349 0.168 0.002 0.000 0.171
350 0.167 0.002 0.000 0.169
351 0.166 0.002 0.000 0.168
352 0.166 0.002 0.000 0.168
353 0.166 0.002 0.000 0.169
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355 0.168 0.002 0.000 0.170
356 0.166 0.002 0.000 0.169
357 0.164 0.002 0.000 0.166
358 0.166 0.002 0.000 0.168
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360 0.166 0.003 0.000 0.168
361 0.168 0.003 0.000 0.171
362 0.164 0.002 0.000 0.166
363 0.167 0.002 0.000 0.169
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367 0.166 0.002 0.000 0.168
368 0.164 0.002 0.000 0.167
369 0.167 0.002 0.000 0.169
370 0.167 0.002 0.000 0.169
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376 0.167 0.002 0.000 0.169
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381 0.168 0.003 0.000 0.171
382 0.163 0.002 0.000 0.165
383 0.167 0.003 0.000 0.170
384 0.168 0.002 0.000 0.171
385 0.163 0.002 0.000 0.166
386 0.166 0.002 0.000 0.168
387 0.168 0.002 0.000 0.170
388 0.164 0.003 0.000 0.167
389 0.162 0.002 0.000 0.164
390 0.163 0.002 0.000 0.166
391 0.165 0.002 0.000 0.168
392 0.168 0.002 0.000 0.170
393 0.164 0.002 0.000 0.166
394 0.164 0.002 0.000 0.166
395 0.167 0.002 0.000 0.169
396 0.169 0.002 0.000 0.171
397 0.165 0.002 0.000 0.168
398 0.167 0.002 0.000 0.170
399 0.164 0.002 0.000 0.167
400 0.164 0.002 0.000 0.167
401 0.170 0.003 0.000 0.172
402 0.162 0.002 0.000 0.165
403 0.165 0.002 0.000 0.167
404 0.171 0.002 0.000 0.173
405 0.168 0.002 0.000 0.170
406 0.167 0.002 0.000 0.169
407 0.169 0.002 0.000 0.171
408 0.166 0.002 0.000 0.168
409 0.168 0.002 0.000 0.170
410 0.163 0.002 0.000 0.166
411 0.165 0.002 0.000 0.167
412 0.167 0.003 0.000 0.170
413 0.163 0.002 0.000 0.165
414 0.168 0.002 0.000 0.171
415 0.166 0.003 0.000 0.169
416 0.167 0.003 0.000 0.170
417 0.166 0.003 0.000 0.169
418 0.165 0.002 0.000 0.168
419 0.162 0.002 0.000 0.165
420 0.166 0.002 0.000 0.168
421 0.166 0.002 0.000 0.169
422 0.164 0.002 0.000 0.167
423 0.167 0.002 0.000 0.169
424 0.165 0.002 0.000 0.167
425 0.165 0.002 0.000 0.167
426 0.165 0.002 0.000 0.167
427 0.164 0.002 0.000 0.166
428 0.163 0.002 0.000 0.166
429 0.165 0.002 0.000 0.167
430 0.161 0.002 0.000 0.164
431 0.165 0.002 0.000 0.168
432 0.165 0.002 0.000 0.167
433 0.166 0.002 0.000 0.168
434 0.168 0.002 0.000 0.170
435 0.167 0.002 0.000 0.169
436 0.167 0.002 0.000 0.169
437 0.168 0.003 0.000 0.170
438 0.166 0.002 0.000 0.169
439 0.161 0.002 0.000 0.163
440 0.168 0.003 0.000 0.171
441 0.168 0.002 0.000 0.170
442 0.167 0.002 0.000 0.169
443 0.169 0.003 0.000 0.171
444 0.165 0.002 0.000 0.168
445 0.157 0.004 0.000 0.161
446 0.165 0.002 0.000 0.167
447 1.278 2.851 0.022 4.151
448 1.276 2.875 0.023 4.173
449 1.254 2.908 0.022 4.184
450 1.242 2.919 0.020 4.181
451 1.277 2.881 0.024 4.181
452 1.279 2.891 0.024 4.194
453 1.276 2.883 0.023 4.181
454 1.279 2.884 0.024 4.188
455 1.247 2.935 0.023 4.206
456 1.247 2.913 0.021 4.181
457 1.278 2.875 0.024 4.177
458 1.277 2.876 0.023 4.175
459 1.277 2.872 0.023 4.172
460 1.278 2.882 0.024 4.183
461 1.247 2.930 0.022 4.199
462 1.240 2.910 0.019 4.170
463 1.264 2.921 0.020 4.205
464 1.280 2.878 0.024 4.183
465 1.278 2.879 0.023 4.179
466 1.279 2.877 0.024 4.180
467 1.246 2.907 0.020 4.173
468 1.250 2.910 0.022 4.183
469 1.278 2.900 0.024 4.202
470 1.280 2.874 0.025 4.179
471 1.281 2.871 0.024 4.176
472 1.275 2.879 0.023 4.176
473 1.251 2.931 0.023 4.206
474 1.246 2.901 0.020 4.167
475 1.279 2.879 0.023 4.181
476 1.277 2.871 0.023 4.171
477 1.281 2.878 0.024 4.183
478 1.278 2.874 0.024 4.176
479 1.250 2.918 0.022 4.191
480 1.248 2.918 0.022 4.188
481 1.276 2.880 0.023 4.179
482 1.281 2.874 0.025 4.179
483 0.962 2.216 0.029 3.208
484 0.970 2.258 0.027 3.255
485 0.962 2.223 0.030 3.216
486 0.965 2.238 0.032 3.235
487 0.956 2.205 0.029 3.190
488 0.965 2.243 0.032 3.241
489 0.966 2.228 0.031 3.225
490 0.961 2.204 0.029 3.194
491 0.963 2.219 0.030 3.212
492 0.966 2.241 0.032 3.239
493 0.970 2.237 0.032 3.238
494 0.965 2.243 0.032 3.239
495 1.483 3.729 0.011 5.223
496 1.483 3.731 0.012 5.226
497 1.483 3.734 0.011 5.228
498 1.484 3.731 0.011 5.226
499 1.483 3.730 0.011 5.224
500 1.484 3.728 0.012 5.224
501 1.485 3.732 0.012 5.229
502 1.483 3.729 0.011 5.224
503 1.485 3.737 0.012 5.234
504 1.484 3.737 0.012 5.233
505 1.485 3.734 0.012 5.232
506 1.485 3.742 0.012 5.239
507 1.482 3.732 0.011 5.226
508 1.484 3.731 0.012 5.227
509 1.484 3.727 0.011 5.222
510 1.483 3.728 0.012 5.222
511 1.484 3.734 0.012 5.230
512 1.483 3.727 0.011 5.222
513 1.484 3.732 0.011 5.227
514 1.485 3.743 0.013 5.241
515 1.486 3.739 0.013 5.239
516 1.485 3.731 0.013 5.229
517 1.483 3.728 0.011 5.223
518 1.483 3.735 0.011 5.229
519 1.485 3.726 0.011 5.223
520 1.485 3.736 0.011 5.233
521 1.485 3.741 0.012 5.239
522 1.489 3.709 0.012 5.209
523 1.489 3.713 0.012 5.214
524 1.485 3.700 0.007 5.192
525 1.483 3.749 0.012 5.244
526 1.484 3.729 0.012 5.224
527 1.484 3.737 0.012 5.232
528 1.481 3.720 0.010 5.211
529 1.484 3.723 0.008 5.215
530 1.481 3.703 0.007 5.191
--------------------------------------------------
tot 330.14 674.24 13.85 1018.23
total amount of memory used by VASP MPI-rank0 13618123. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 173202. kBytes
fftplans : 123807. kBytes
grid : 347673. kBytes
one-center: 1628. kBytes
wavefun : 12941813. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 31992.188
User time (sec): 31457.868
System time (sec): 534.320
Elapsed time (sec): 32268.531
Maximum memory used (kb): 28436576.
Average memory used (kb): N/A
Minor page faults: 2709164
Major page faults: 6
Voluntary context switches: 326017