Stage_1/DOS OUTCAR.out output for 1026: XXXOptical_6FDABAPP_6_geofrom1020
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 23:09:35
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical_6FDABAPP_6_geofrom1020
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 = 2970
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 0.72 0.75
NEDOS = 3000
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE N 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 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
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
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 = 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
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
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 F 08Apr2002 :
energy of atom 4 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: Optical_6FDABAPP_6_geofrom1020
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 0.843 0.358 0.012- 2 1.32 4 1.44 121 1.46
2 0.896 0.338 0.959- 1 1.32 7 1.48 3 1.52
3 0.859 0.322 0.880- 259 1.09 2 1.52 6 1.58 95 1.71
4 0.775 0.406 0.004- 260 1.09 1 1.44 5 1.55 120 1.57
5 0.741 0.396 0.921- 261 1.14 4 1.55 6 1.57 97 1.57
6 0.767 0.316 0.885- 92 1.48 9 1.54 5 1.57 3 1.58
7 0.969 0.311 0.994- 435 1.22 2 1.48 472 1.49
8 0.923 0.369 0.125- 436 1.22 472 1.44 121 1.52
9 0.766 0.306 0.796- 460 1.38 10 1.52 95 1.53 6 1.54
10 0.779 0.220 0.780- 13 1.38 11 1.49 9 1.52
11 0.853 0.175 0.781- 262 1.09 12 1.49 464 1.49 10 1.49
12 0.846 0.102 0.828- 16 1.39 15 1.43 11 1.49
13 0.711 0.178 0.778- 263 1.09 10 1.38 14 1.40
14 0.705 0.100 0.802- 264 1.08 13 1.40 15 1.41
15 0.772 0.064 0.833- 17 1.38 14 1.41 12 1.43
16 0.900 0.052 0.859- 265 1.08 12 1.39 471 1.40
17 0.784 0.991 0.866- 266 1.09 15 1.38 471 1.39
18 0.899 0.908 0.890- 21 1.40 19 1.40 471 1.44
19 0.978 0.899 0.912- 268 1.09 20 1.40 18 1.40
20 0.018 0.833 0.889- 267 1.09 19 1.40 23 1.40
21 0.860 0.841 0.867- 269 1.09 22 1.39 18 1.40
22 0.900 0.774 0.844- 270 1.09 21 1.39 23 1.41
23 0.982 0.773 0.847- 437 1.39 20 1.40 22 1.41
24 0.067 0.689 0.754- 437 1.39 27 1.41 25 1.41
25 0.149 0.687 0.754- 272 1.09 26 1.39 24 1.41
26 0.190 0.644 0.698- 271 1.08 25 1.39 29 1.43
27 0.029 0.648 0.693- 273 1.07 28 1.38 24 1.41
28 0.070 0.603 0.640- 274 1.09 27 1.38 29 1.42
29 0.153 0.600 0.638- 28 1.42 30 1.42 26 1.43
30 0.191 0.567 0.572- 29 1.42 42 1.48 41 1.50
31 0.373 0.756 0.536- 32 1.32 241 1.49 33 1.49
32 0.414 0.742 0.599- 275 1.08 31 1.32 221 1.50
33 0.337 0.834 0.521- 31 1.49 34 1.52 219 1.59 243 1.62
34 0.399 0.894 0.504- 277 1.11 35 1.48 33 1.52 242 1.55
35 0.452 0.918 0.567- 438 1.43 34 1.48 218 1.54 217 1.61
36 0.494 0.036 0.507- 39 1.39 37 1.41 438 1.43
37 0.444 0.042 0.443- 279 1.08 38 1.40 36 1.41
38 0.405 0.112 0.427- 278 1.09 43 1.39 37 1.40
39 0.520 0.105 0.540- 280 1.08 36 1.39 40 1.40
40 0.483 0.175 0.524- 281 1.09 39 1.40 43 1.40
41 0.150 0.536 0.502- 283 1.10 282 1.11 284 1.11 30 1.50
42 0.276 0.569 0.560- 285 1.09 286 1.10 287 1.11 30 1.48
43 0.420 0.178 0.472- 433 1.09 38 1.39 40 1.40
44 0.864 0.516 0.560- 47 1.38 45 1.39 51 1.49
45 0.827 0.585 0.583- 46 1.39 44 1.39 50 1.47
46 0.781 0.628 0.534- 288 1.09 45 1.39 49 1.40
47 0.850 0.486 0.487- 289 1.09 44 1.38 48 1.41
48 0.800 0.527 0.437- 290 1.09 49 1.40 47 1.41
49 0.768 0.599 0.459- 48 1.40 46 1.40 52 1.53
50 0.849 0.602 0.664- 439 1.23 474 1.43 45 1.47
51 0.915 0.490 0.626- 440 1.22 474 1.43 44 1.49
52 0.718 0.646 0.402- 461 1.40 462 1.40 53 1.52 49 1.53
53 0.746 0.728 0.383- 54 1.39 56 1.43 52 1.52
54 0.702 0.793 0.400- 291 1.08 53 1.39 55 1.42
55 0.732 0.869 0.383- 59 1.40 54 1.42 58 1.44
56 0.820 0.735 0.348- 292 1.09 57 1.37 53 1.43
57 0.853 0.807 0.336- 293 1.09 56 1.37 58 1.40
58 0.811 0.874 0.356- 60 1.39 57 1.40 55 1.44
59 0.706 0.946 0.390- 294 1.08 473 1.39 55 1.40
60 0.832 0.952 0.355- 295 1.08 473 1.37 58 1.39
61 0.768 0.078 0.373- 64 1.40 62 1.40 473 1.43
62 0.836 0.118 0.350- 297 1.09 63 1.38 61 1.40
63 0.838 0.198 0.350- 296 1.08 62 1.38 66 1.39
64 0.703 0.122 0.396- 298 1.09 65 1.40 61 1.40
65 0.705 0.203 0.396- 299 1.09 64 1.40 66 1.40
66 0.773 0.242 0.372- 441 1.39 63 1.39 65 1.40
67 0.717 0.365 0.342- 68 1.39 70 1.39 441 1.40
68 0.718 0.401 0.269- 301 1.09 67 1.39 69 1.40
69 0.649 0.434 0.241- 300 1.09 72 1.40 68 1.40
70 0.654 0.375 0.392- 302 1.09 71 1.39 67 1.39
71 0.588 0.412 0.364- 303 1.09 70 1.39 72 1.40
72 0.581 0.434 0.286- 69 1.40 71 1.40 73 1.53
73 0.501 0.459 0.254- 74 1.52 72 1.53 85 1.55 84 1.55
74 0.440 0.397 0.266- 75 1.40 76 1.46 73 1.52
75 0.372 0.389 0.221- 304 1.08 74 1.40 78 1.41
76 0.436 0.339 0.329- 305 1.08 77 1.37 74 1.46
77 0.368 0.297 0.322- 306 1.08 76 1.37 78 1.43
78 0.329 0.328 0.255- 442 1.34 75 1.41 77 1.43
79 0.208 0.317 0.180- 442 1.38 80 1.39 82 1.40
80 0.187 0.267 0.120- 308 1.09 79 1.39 81 1.39
81 0.114 0.272 0.085- 307 1.08 80 1.39 86 1.41
82 0.158 0.377 0.203- 309 1.10 83 1.39 79 1.40
83 0.086 0.383 0.166- 310 1.08 82 1.39 86 1.41
84 0.505 0.479 0.166- 312 1.10 311 1.10 313 1.10 73 1.55
85 0.478 0.532 0.301- 316 1.10 314 1.10 315 1.10 73 1.55
86 0.061 0.330 0.109- 81 1.41 83 1.41 472 1.45
87 0.652 0.115 0.973- 90 1.39 94 1.39 88 1.42
88 0.611 0.174 0.933- 89 1.38 87 1.42 93 1.44
89 0.644 0.243 0.910- 317 1.12 88 1.38 92 1.41
90 0.730 0.127 0.990- 87 1.39 91 1.39 112 1.45
91 0.766 0.192 0.959- 319 1.09 92 1.38 90 1.39
92 0.725 0.250 0.921- 91 1.38 89 1.41 6 1.48
93 0.529 0.155 0.935- 443 1.23 88 1.44 476 1.49
94 0.597 0.065 0.007- 476 1.35 444 1.36 87 1.39
95 0.835 0.363 0.793- 463 1.39 96 1.52 9 1.53 3 1.71
96 0.800 0.444 0.798- 99 1.42 97 1.46 95 1.52
97 0.787 0.464 0.880- 320 1.11 96 1.46 98 1.47 5 1.57
98 0.754 0.541 0.895- 102 1.35 101 1.43 97 1.47
99 0.753 0.483 0.743- 321 1.10 100 1.40 96 1.42
100 0.714 0.552 0.761- 322 1.09 99 1.40 101 1.42
101 0.720 0.588 0.835- 103 1.41 100 1.42 98 1.43
102 0.762 0.585 0.960- 323 1.08 98 1.35 475 1.39
103 0.708 0.662 0.868- 324 1.09 475 1.37 101 1.41
104 0.749 0.722 0.996- 107 1.39 105 1.41 475 1.42
105 0.798 0.709 0.061- 326 1.08 106 1.38 104 1.41
106 0.829 0.770 0.102- 325 1.09 105 1.38 109 1.39
107 0.722 0.797 0.984- 327 1.09 108 1.39 104 1.39
108 0.753 0.859 0.026- 328 1.09 107 1.39 109 1.39
109 0.813 0.846 0.078- 445 1.38 106 1.39 108 1.39
110 0.828 0.976 0.114- 113 1.37 111 1.39 445 1.39
111 0.812 0.021 0.049- 330 1.08 110 1.39 112 1.40
112 0.763 0.086 0.056- 111 1.40 115 1.42 90 1.45
113 0.805 0.001 0.186- 331 1.08 110 1.37 114 1.39
114 0.759 0.068 0.193- 332 1.07 115 1.38 113 1.39
115 0.736 0.112 0.130- 114 1.38 112 1.42 116 1.55
116 0.688 0.186 0.145- 127 1.52 128 1.53 117 1.54 115 1.55
117 0.735 0.259 0.121- 119 1.34 118 1.51 116 1.54
118 0.822 0.265 0.130- 333 1.09 318 1.12 117 1.51 121 1.57
119 0.703 0.328 0.105- 334 1.09 117 1.34 120 1.47
120 0.759 0.391 0.093- 335 1.09 119 1.47 4 1.57 121 1.61
121 0.842 0.348 0.096- 1 1.46 8 1.52 118 1.57 120 1.61
122 0.954 0.514 0.933- 446 1.27 123 1.44 125 1.46
123 0.927 0.586 0.900- 337 1.09 124 1.37 122 1.44
124 0.908 0.589 0.823- 336 1.07 123 1.37 129 1.42
125 0.983 0.459 0.875- 338 1.08 126 1.38 122 1.46
126 0.971 0.467 0.796- 339 1.09 125 1.38 129 1.42
127 0.675 0.198 0.232- 341 1.08 342 1.09 340 1.09 116 1.52
128 0.606 0.191 0.111- 343 1.09 345 1.09 344 1.10 116 1.53
129 0.923 0.529 0.769- 124 1.42 126 1.42 474 1.43
130 0.202 0.928 0.956- 131 1.38 133 1.42 137 1.50
131 0.278 0.942 0.975- 132 1.37 130 1.38 136 1.43
132 0.332 0.979 0.930- 346 1.07 131 1.37 135 1.38
133 0.179 0.953 0.881- 347 1.09 134 1.41 130 1.42
134 0.234 0.986 0.830- 348 1.10 133 1.41 135 1.42
135 0.313 0.997 0.854- 132 1.38 134 1.42 138 1.46
136 0.302 0.902 0.045- 447 1.23 478 1.39 131 1.43
137 0.169 0.889 0.027- 448 1.24 478 1.45 130 1.50
138 0.385 0.022 0.817- 466 1.37 139 1.40 135 1.46
139 0.455 0.979 0.818- 138 1.40 140 1.44 142 1.53
140 0.523 0.013 0.784- 349 1.08 141 1.42 139 1.44
141 0.583 0.965 0.754- 145 1.41 140 1.42 144 1.45
142 0.463 0.894 0.842- 229 1.50 143 1.52 139 1.53 228 1.54
143 0.535 0.845 0.827- 350 1.10 351 1.10 144 1.47 142 1.52
144 0.588 0.882 0.771- 146 1.35 141 1.45 143 1.47
145 0.643 0.981 0.701- 352 1.09 477 1.38 141 1.41
146 0.650 0.853 0.731- 353 1.08 144 1.35 477 1.41
147 0.769 0.914 0.687- 148 1.39 150 1.39 477 1.42
148 0.810 0.844 0.686- 355 1.10 147 1.39 149 1.40
149 0.890 0.845 0.700- 354 1.09 152 1.39 148 1.40
150 0.809 0.984 0.694- 356 1.09 151 1.38 147 1.39
151 0.887 0.983 0.712- 357 1.08 150 1.38 152 1.40
152 0.930 0.914 0.717- 149 1.39 151 1.40 214 1.50
153 0.054 0.015 0.528- 449 1.43 156 1.51 154 1.53 200 1.58
154 0.049 0.982 0.446- 359 1.08 155 1.47 153 1.53 207 1.66
155 0.036 0.045 0.389- 358 1.08 158 1.37 154 1.47
156 0.097 0.092 0.531- 360 1.08 157 1.35 153 1.51
157 0.106 0.138 0.467- 361 1.09 156 1.35 158 1.45
158 0.070 0.117 0.394- 155 1.37 157 1.45 159 1.55
159 0.084 0.164 0.318- 160 1.52 170 1.53 171 1.54 158 1.55
160 0.127 0.105 0.266- 161 1.39 162 1.45 159 1.52
161 0.205 0.103 0.245- 362 1.09 160 1.39 164 1.40
162 0.088 0.038 0.233- 363 1.08 163 1.37 160 1.45
163 0.143 0.992 0.197- 364 1.08 162 1.37 164 1.42
164 0.214 0.034 0.204- 450 1.36 161 1.40 163 1.42
165 0.339 0.046 0.141- 450 1.37 168 1.40 166 1.41
166 0.326 0.091 0.073- 366 1.09 167 1.39 165 1.41
167 0.388 0.106 0.024- 365 1.09 166 1.39 172 1.40
168 0.415 0.031 0.166- 367 1.10 169 1.37 165 1.40
169 0.476 0.046 0.117- 368 1.08 168 1.37 172 1.40
170 0.133 0.236 0.337- 369 1.09 370 1.10 371 1.10 159 1.53
171 0.015 0.190 0.267- 372 1.09 374 1.09 373 1.10 159 1.54
172 0.462 0.079 0.043- 169 1.40 167 1.40 476 1.41
173 0.162 0.489 0.920- 176 1.38 174 1.39 180 1.45
174 0.201 0.556 0.896- 175 1.38 173 1.39 179 1.49
175 0.252 0.551 0.834- 375 1.09 174 1.38 178 1.40
176 0.161 0.419 0.881- 376 1.09 173 1.38 177 1.38
177 0.201 0.418 0.811- 377 1.09 176 1.38 178 1.40
178 0.249 0.481 0.792- 175 1.40 177 1.40 181 1.47
179 0.173 0.623 0.944- 451 1.22 480 1.42 174 1.49
180 0.123 0.507 0.993- 452 1.20 480 1.42 173 1.45
181 0.300 0.472 0.724- 468 1.38 467 1.43 182 1.46 178 1.47
182 0.364 0.417 0.726- 183 1.38 185 1.42 181 1.46
183 0.424 0.436 0.675- 378 1.08 182 1.38 184 1.38
184 0.483 0.382 0.667- 183 1.38 188 1.39 187 1.45
185 0.361 0.347 0.770- 379 1.08 186 1.37 182 1.42
186 0.419 0.293 0.763- 380 1.08 185 1.37 187 1.40
187 0.480 0.311 0.712- 189 1.37 186 1.40 184 1.45
188 0.551 0.381 0.623- 381 1.09 479 1.37 184 1.39
189 0.546 0.270 0.696- 382 1.07 187 1.37 479 1.37
190 0.656 0.285 0.610- 193 1.38 479 1.38 191 1.39
191 0.712 0.333 0.575- 384 1.09 192 1.38 190 1.39
192 0.777 0.296 0.544- 383 1.08 191 1.38 195 1.39
193 0.666 0.206 0.618- 385 1.08 194 1.36 190 1.38
194 0.731 0.171 0.590- 386 1.08 193 1.36 195 1.38
195 0.785 0.216 0.550- 453 1.36 194 1.38 192 1.39
196 0.863 0.108 0.524- 199 1.33 453 1.37 197 1.41
197 0.810 0.045 0.523- 388 1.09 198 1.38 196 1.41
198 0.835 0.969 0.535- 387 1.10 197 1.38 201 1.40
199 0.937 0.096 0.541- 389 1.08 196 1.33 200 1.44
200 0.968 0.020 0.560- 390 1.10 199 1.44 201 1.51 153 1.58
201 0.914 0.952 0.547- 198 1.40 202 1.41 200 1.51
202 0.937 0.874 0.540- 203 1.40 201 1.41 213 1.51
203 0.014 0.854 0.521- 202 1.40 204 1.46 205 1.53
204 0.024 0.810 0.449- 391 1.09 203 1.46 246 1.55 247 1.55
205 0.088 0.887 0.557- 392 1.09 449 1.40 206 1.52 203 1.53
206 0.151 0.881 0.495- 393 1.08 205 1.52 245 1.54 207 1.54
207 0.119 0.920 0.421- 247 1.52 256 1.53 206 1.54 154 1.66
208 0.273 0.745 0.284- 209 1.38 211 1.39 454 1.40
209 0.325 0.802 0.260- 395 1.09 208 1.38 210 1.39
210 0.310 0.846 0.194- 394 1.07 209 1.39 215 1.40
211 0.207 0.729 0.240- 396 1.09 208 1.39 212 1.39
212 0.191 0.773 0.174- 397 1.10 211 1.39 215 1.40
213 0.878 0.810 0.524- 400 1.09 399 1.09 398 1.10 202 1.51
214 0.016 0.921 0.728- 402 1.08 403 1.09 401 1.10 152 1.50
215 0.242 0.832 0.150- 212 1.40 210 1.40 478 1.42
216 0.317 0.943 0.616- 223 1.43 217 1.46 219 1.48
217 0.399 0.950 0.638- 216 1.46 222 1.49 218 1.52 35 1.61
218 0.450 0.878 0.648- 404 1.09 217 1.52 35 1.54 221 1.61
219 0.292 0.864 0.596- 405 1.09 216 1.48 220 1.53 33 1.59
220 0.315 0.811 0.664- 406 1.09 465 1.41 219 1.53 221 1.56
221 0.405 0.797 0.666- 32 1.50 220 1.56 224 1.60 218 1.61
222 0.410 0.034 0.654- 455 1.29 482 1.34 217 1.49
223 0.287 0.019 0.601- 456 1.23 216 1.43 482 1.44
224 0.424 0.737 0.734- 469 1.39 470 1.42 225 1.50 221 1.60
225 0.419 0.753 0.820- 226 1.38 228 1.50 224 1.50
226 0.419 0.695 0.874- 407 1.09 225 1.38 227 1.46
227 0.441 0.717 0.954- 231 1.41 230 1.45 226 1.46
228 0.396 0.834 0.842- 408 1.09 229 1.47 225 1.50 142 1.54
229 0.432 0.859 0.916- 409 1.07 230 1.44 228 1.47 142 1.50
230 0.469 0.796 0.958- 232 1.33 229 1.44 227 1.45
231 0.464 0.682 0.025- 410 1.09 481 1.40 227 1.41
232 0.518 0.803 0.018- 411 1.07 230 1.33 481 1.39
233 0.525 0.748 0.144- 234 1.39 236 1.41 481 1.42
234 0.502 0.695 0.201- 413 1.09 233 1.39 235 1.39
235 0.509 0.714 0.279- 412 1.09 234 1.39 238 1.39
236 0.556 0.820 0.168- 414 1.07 237 1.38 233 1.41
237 0.564 0.839 0.246- 415 1.09 236 1.38 238 1.38
238 0.539 0.786 0.302- 237 1.38 457 1.39 235 1.39
239 0.472 0.792 0.417- 240 1.34 457 1.38 242 1.50
240 0.457 0.718 0.435- 417 1.09 239 1.34 241 1.51
241 0.376 0.704 0.466- 416 1.09 31 1.49 244 1.49 240 1.51
242 0.414 0.857 0.423- 418 1.10 239 1.50 34 1.55 243 1.59
243 0.326 0.828 0.428- 419 1.09 244 1.48 242 1.59 33 1.62
244 0.320 0.743 0.412- 454 1.35 243 1.48 241 1.49
245 0.164 0.794 0.481- 276 1.10 257 1.51 246 1.52 206 1.54
246 0.102 0.775 0.420- 248 1.45 247 1.52 245 1.52 204 1.55
247 0.074 0.852 0.387- 420 1.08 207 1.52 246 1.52 204 1.55
248 0.098 0.698 0.387- 421 1.10 249 1.38 246 1.45
249 0.049 0.674 0.327- 422 1.10 248 1.38 250 1.41
250 0.993 0.729 0.305- 458 1.34 249 1.41
251 0.994 0.698 0.169- 252 1.38 254 1.39 458 1.39
252 0.004 0.619 0.174- 424 1.09 253 1.37 251 1.38
253 0.047 0.584 0.116- 423 1.08 252 1.37 258 1.40
254 0.012 0.742 0.104- 425 1.09 251 1.39 255 1.39
255 0.053 0.706 0.044- 426 1.09 254 1.39 258 1.40
256 0.186 0.956 0.374- 429 1.08 428 1.08 427 1.09 207 1.53
257 0.149 0.740 0.549- 430 1.10 431 1.10 432 1.10 245 1.51
258 0.075 0.628 0.053- 255 1.40 253 1.40 480 1.40
259 0.886 0.267 0.862- 3 1.09
260 0.802 0.464 0.006- 4 1.09
261 0.675 0.405 0.911- 5 1.14
262 0.906 0.207 0.794- 11 1.09
263 0.658 0.211 0.772- 13 1.09
264 0.649 0.073 0.808- 14 1.08
265 0.963 0.055 0.860- 16 1.08
266 0.741 0.947 0.880- 17 1.09
267 0.080 0.827 0.900- 20 1.09
268 0.008 0.946 0.942- 19 1.09
269 0.798 0.843 0.854- 21 1.09
270 0.865 0.729 0.816- 22 1.09
271 0.253 0.646 0.702- 26 1.08
272 0.181 0.717 0.800- 25 1.09
273 0.967 0.650 0.690- 27 1.07
274 0.038 0.566 0.600- 28 1.09
275 0.447 0.688 0.605- 32 1.08
276 0.221 0.781 0.456- 245 1.10
277 0.365 0.947 0.490- 34 1.11
278 0.361 0.114 0.381- 38 1.09
279 0.434 0.993 0.404- 37 1.08
280 0.567 0.103 0.582- 39 1.08
281 0.499 0.229 0.555- 40 1.09
282 0.185 0.550 0.450- 41 1.11
283 0.092 0.562 0.492- 41 1.10
284 0.143 0.472 0.501- 41 1.11
285 0.309 0.602 0.603- 42 1.09
286 0.286 0.593 0.502- 42 1.10
287 0.301 0.509 0.556- 42 1.11
288 0.755 0.683 0.553- 46 1.09
289 0.877 0.432 0.468- 47 1.09
290 0.786 0.503 0.381- 48 1.09
291 0.645 0.787 0.427- 54 1.08
292 0.855 0.683 0.335- 56 1.09
293 0.913 0.812 0.317- 57 1.09
294 0.649 0.969 0.405- 59 1.08
295 0.889 0.977 0.345- 60 1.08
296 0.890 0.229 0.333- 63 1.08
297 0.888 0.086 0.332- 62 1.09
298 0.650 0.093 0.416- 64 1.09
299 0.652 0.234 0.411- 65 1.09
300 0.649 0.458 0.183- 69 1.09
301 0.771 0.399 0.234- 68 1.09
302 0.657 0.354 0.451- 70 1.09
303 0.539 0.420 0.404- 71 1.09
304 0.356 0.419 0.168- 75 1.08
305 0.479 0.329 0.374- 76 1.08
306 0.347 0.250 0.358- 77 1.08
307 0.099 0.232 0.039- 81 1.08
308 0.227 0.219 0.105- 80 1.09
309 0.172 0.416 0.252- 82 1.10
310 0.049 0.429 0.185- 83 1.08
311 0.447 0.499 0.146- 84 1.10
312 0.519 0.428 0.130- 84 1.10
313 0.547 0.526 0.154- 84 1.10
314 0.471 0.518 0.363- 85 1.10
315 0.422 0.556 0.280- 85 1.10
316 0.524 0.575 0.295- 85 1.10
317 0.610 0.296 0.892- 89 1.12
318 0.856 0.220 0.097- 118 1.12
319 0.826 0.205 0.974- 91 1.09
320 0.846 0.462 0.906- 97 1.11
321 0.747 0.461 0.683- 99 1.10
322 0.680 0.580 0.715- 100 1.09
323 0.790 0.573 0.014- 102 1.08
324 0.688 0.717 0.844- 103 1.09
325 0.866 0.762 0.153- 106 1.09
326 0.816 0.651 0.078- 105 1.08
327 0.680 0.809 0.939- 107 1.09
328 0.733 0.918 0.013- 108 1.09
329 0.653 0.997 0.081- 444 0.97
330 0.834 0.003 0.993- 111 1.08
331 0.821 0.967 0.237- 113 1.08
332 0.740 0.085 0.249- 114 1.07
333 0.840 0.261 0.190- 118 1.09
334 0.641 0.338 0.096- 119 1.09
335 0.750 0.446 0.122- 120 1.09
336 0.880 0.640 0.800- 124 1.07
337 0.916 0.635 0.939- 123 1.09
338 0.014 0.408 0.895- 125 1.08
339 0.993 0.423 0.755- 126 1.09
340 0.640 0.250 0.242- 127 1.09
341 0.730 0.203 0.262- 127 1.08
342 0.642 0.150 0.258- 127 1.09
343 0.604 0.204 0.049- 128 1.09
344 0.572 0.239 0.139- 128 1.10
345 0.574 0.138 0.125- 128 1.09
346 0.388 0.994 0.953- 132 1.07
347 0.120 0.945 0.858- 133 1.09
348 0.217 0.001 0.770- 134 1.10
349 0.528 0.076 0.781- 140 1.08
350 0.507 0.788 0.817- 143 1.10
351 0.568 0.835 0.881- 143 1.10
352 0.655 0.036 0.670- 145 1.09
353 0.672 0.794 0.729- 146 1.08
354 0.920 0.789 0.700- 149 1.09
355 0.781 0.789 0.674- 148 1.10
356 0.779 0.039 0.687- 150 1.09
357 0.917 0.038 0.719- 151 1.08
358 0.003 0.028 0.338- 155 1.08
359 0.999 0.945 0.442- 154 1.08
360 0.120 0.111 0.586- 156 1.08
361 0.137 0.193 0.472- 157 1.09
362 0.249 0.148 0.256- 161 1.09
363 0.027 0.023 0.234- 162 1.08
364 0.131 0.940 0.164- 163 1.08
365 0.383 0.136 0.968- 167 1.09
366 0.268 0.111 0.057- 166 1.09
367 0.429 0.007 0.223- 168 1.10
368 0.533 0.029 0.136- 169 1.08
369 0.142 0.271 0.286- 170 1.09
370 0.190 0.220 0.362- 170 1.10
371 0.102 0.272 0.381- 170 1.10
372 0.975 0.141 0.254- 171 1.09
373 0.038 0.208 0.211- 171 1.10
374 0.984 0.239 0.293- 171 1.09
375 0.290 0.599 0.818- 175 1.09
376 0.127 0.370 0.902- 176 1.09
377 0.196 0.370 0.770- 177 1.09
378 0.426 0.490 0.644- 183 1.08
379 0.314 0.337 0.811- 185 1.08
380 0.421 0.240 0.797- 186 1.08
381 0.575 0.420 0.580- 188 1.09
382 0.567 0.217 0.720- 189 1.07
383 0.822 0.328 0.513- 192 1.08
384 0.704 0.396 0.572- 191 1.09
385 0.623 0.171 0.647- 193 1.08
386 0.740 0.110 0.601- 194 1.08
387 0.791 0.923 0.526- 198 1.10
388 0.748 0.055 0.511- 197 1.09
389 0.971 0.149 0.549- 199 1.08
390 0.980 0.022 0.623- 200 1.10
391 0.974 0.782 0.421- 204 1.09
392 0.101 0.852 0.609- 205 1.09
393 0.200 0.915 0.516- 206 1.08
394 0.353 0.888 0.179- 210 1.07
395 0.380 0.811 0.290- 209 1.09
396 0.166 0.685 0.259- 211 1.09
397 0.138 0.762 0.141- 212 1.10
398 0.903 0.753 0.539- 213 1.10
399 0.860 0.810 0.463- 213 1.09
400 0.825 0.816 0.559- 213 1.09
401 0.034 0.976 0.700- 214 1.10
402 0.048 0.872 0.705- 214 1.08
403 0.034 0.928 0.788- 214 1.09
404 0.501 0.888 0.683- 218 1.09
405 0.229 0.861 0.593- 219 1.09
406 0.287 0.754 0.658- 220 1.09
407 0.411 0.634 0.857- 226 1.09
408 0.335 0.849 0.831- 228 1.09
409 0.404 0.896 0.957- 229 1.07
410 0.451 0.625 0.050- 231 1.09
411 0.550 0.853 0.036- 232 1.07
412 0.485 0.675 0.322- 235 1.09
413 0.474 0.640 0.185- 234 1.09
414 0.569 0.866 0.128- 236 1.07
415 0.582 0.897 0.264- 237 1.09
416 0.366 0.642 0.479- 241 1.09
417 0.500 0.671 0.431- 240 1.09
418 0.425 0.898 0.376- 242 1.10
419 0.287 0.867 0.398- 243 1.09
420 0.045 0.854 0.331- 247 1.08
421 0.139 0.654 0.408- 248 1.10
422 0.060 0.615 0.305- 249 1.10
423 0.058 0.522 0.116- 253 1.08
424 0.980 0.585 0.221- 252 1.09
425 0.999 0.804 0.101- 254 1.09
426 0.071 0.739 0.993- 255 1.09
427 0.170 0.015 0.355- 256 1.09
428 0.196 0.927 0.319- 256 1.08
429 0.236 0.967 0.412- 256 1.08
430 0.175 0.682 0.537- 257 1.10
431 0.087 0.729 0.558- 257 1.10
432 0.175 0.758 0.604- 257 1.10
433 0.385 0.231 0.468- 43 1.09
434 0.339 0.129 0.632- 482 1.02
435 0.019 0.275 0.958- 7 1.22
436 0.936 0.401 0.187- 8 1.22
437 0.029 0.713 0.821- 24 1.39 23 1.39
438 0.517 0.964 0.542- 35 1.43 36 1.43
439 0.833 0.662 0.698- 50 1.23
440 0.964 0.439 0.624- 51 1.22
441 0.782 0.321 0.364- 66 1.39 67 1.40
442 0.267 0.289 0.228- 78 1.34 79 1.38
443 0.475 0.187 0.900- 93 1.23
444 0.606 1.000 0.050- 329 0.97 94 1.36
445 0.861 0.903 0.109- 109 1.38 110 1.39
446 0.950 0.501 0.006- 122 1.27
447 0.370 0.891 0.064- 136 1.23
448 0.100 0.876 0.044- 137 1.24
449 0.088 0.964 0.584- 205 1.40 153 1.43
450 0.283 0.004 0.178- 164 1.36 165 1.37
451 0.188 0.692 0.939- 179 1.22
452 0.103 0.458 0.039- 180 1.20
453 0.846 0.185 0.511- 195 1.36 196 1.37
454 0.291 0.703 0.352- 244 1.35 208 1.40
455 0.473 0.070 0.674- 222 1.29
456 0.232 0.046 0.563- 223 1.23
457 0.539 0.813 0.378- 239 1.38 238 1.39
458 0.964 0.738 0.233- 250 1.34 251 1.39
459 0.582 0.389 0.904-
460 0.700 0.332 0.758- 9 1.38
461 0.710 0.604 0.333- 52 1.40
462 0.642 0.649 0.434- 52 1.40
463 0.884 0.350 0.730- 95 1.39
464 0.868 0.152 0.699- 11 1.49
465 0.283 0.845 0.731- 220 1.41
466 0.382 0.097 0.792- 138 1.37
467 0.250 0.449 0.661- 181 1.43
468 0.330 0.544 0.705- 181 1.38
469 0.372 0.676 0.721- 224 1.39
470 0.498 0.704 0.715- 224 1.42
471 0.863 0.983 0.880- 17 1.39 16 1.40 18 1.44
472 0.983 0.336 0.077- 8 1.44 86 1.45 7 1.49
473 0.767 0.995 0.372- 60 1.37 59 1.39 61 1.43
474 0.898 0.540 0.690- 50 1.43 129 1.43 51 1.43
475 0.734 0.659 0.944- 103 1.37 102 1.39 104 1.42
476 0.524 0.090 0.991- 94 1.35 172 1.41 93 1.49
477 0.686 0.914 0.690- 145 1.38 146 1.41 147 1.42
478 0.234 0.872 0.078- 136 1.39 215 1.42 137 1.45
479 0.588 0.313 0.643- 188 1.37 189 1.37 190 1.38
480 0.121 0.589 0.999- 258 1.40 179 1.42 180 1.42
481 0.511 0.736 0.064- 232 1.39 231 1.40 233 1.42
482 0.343 0.070 0.636- 434 1.02 222 1.34 223 1.44
LATTYP: Found a simple cubic cell.
ALAT = 17.1728347300
Lattice vectors:
A1 = ( 17.1728347300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.1728347300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.1728347300)
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 : 5064.3763
direct lattice vectors reciprocal lattice vectors
17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000
0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000
0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504
length of vectors
17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504
position of ions in fractional coordinates (direct lattice)
0.843127130 0.357637230 0.011723510
0.895693820 0.337615400 0.959200210
0.858826190 0.321796240 0.880461850
0.774754770 0.405816130 0.004098010
0.740808690 0.396436350 0.920994390
0.767054910 0.316384840 0.885379510
0.969460680 0.310861670 0.994396200
0.923201290 0.368932650 0.124954910
0.766144750 0.306448180 0.796232660
0.779108070 0.220234630 0.780192600
0.853203550 0.174913700 0.781437150
0.845705010 0.102165380 0.827783170
0.710954560 0.177627280 0.777884530
0.705043920 0.100090170 0.801536510
0.771777070 0.064257650 0.833322980
0.900375630 0.051606780 0.858851000
0.783559250 0.991403850 0.865544210
0.899415930 0.908232360 0.890151470
0.977651460 0.899470180 0.911799500
0.018053760 0.832503860 0.889139460
0.860271760 0.840763100 0.866583820
0.899785000 0.773669130 0.844463540
0.981638300 0.773078220 0.847024340
0.066685280 0.688517250 0.753688690
0.148872490 0.686591790 0.753943200
0.189648870 0.644351930 0.698081540
0.029217980 0.648349260 0.693000140
0.069808110 0.602729030 0.640389780
0.152560580 0.599901430 0.637922090
0.190935160 0.566743260 0.572405820
0.372543510 0.755598790 0.535899020
0.414291560 0.741556420 0.598759920
0.336737200 0.833518500 0.520959730
0.398726070 0.894230930 0.503585710
0.452266820 0.917624080 0.567175400
0.493914390 0.035772570 0.506950720
0.443660140 0.042295320 0.442641080
0.404952890 0.112305120 0.426902100
0.520258640 0.104979680 0.539905700
0.483029760 0.175490340 0.523614020
0.149641750 0.535809880 0.501632110
0.276339210 0.568718930 0.559765360
0.420254620 0.178024150 0.471834230
0.863962340 0.516384280 0.560288840
0.827261010 0.584731940 0.583281050
0.780600500 0.628270240 0.533948670
0.850389040 0.485799260 0.486973370
0.800021020 0.527125390 0.437177810
0.767830610 0.599063080 0.458659100
0.849289790 0.601630320 0.663997490
0.914731450 0.489561430 0.625601900
0.717603920 0.646180160 0.402173150
0.745762340 0.727815830 0.383241960
0.701977240 0.793496460 0.400456990
0.731657260 0.868848820 0.382615900
0.820465960 0.734628430 0.347745310
0.852541440 0.806713000 0.335722260
0.810891430 0.873764120 0.355715260
0.705571930 0.945976970 0.389941030
0.832225550 0.951602860 0.354561240
0.768007780 0.078041030 0.372637120
0.835630170 0.117693770 0.349957170
0.837771030 0.198055840 0.350398570
0.703376850 0.121706440 0.396152640
0.705234990 0.202936310 0.396128100
0.772718740 0.241539020 0.371635420
0.717441240 0.365236530 0.342097220
0.717996670 0.400577770 0.269377320
0.649070970 0.433574790 0.241341680
0.654370480 0.375409490 0.391920040
0.587916800 0.411941110 0.364171150
0.580960440 0.434349340 0.285871800
0.501450220 0.458778350 0.253863230
0.439788620 0.396528020 0.266272680
0.372336630 0.389011900 0.220791940
0.436032440 0.339124540 0.328982510
0.368000390 0.297478890 0.322335740
0.329369630 0.327765770 0.255157690
0.208249930 0.316671920 0.180316440
0.187365540 0.266686560 0.119833690
0.114413830 0.272482000 0.084640060
0.158232040 0.377016850 0.202609360
0.086287320 0.382977610 0.166237410
0.504556490 0.479361250 0.166177640
0.477732900 0.531902870 0.300872530
0.061313780 0.329959240 0.108593900
0.652306900 0.114542610 0.973351490
0.611160770 0.173655740 0.933013370
0.644380800 0.243374850 0.909831560
0.730307310 0.126626730 0.990352380
0.766114240 0.192299680 0.959350060
0.725378220 0.250020440 0.920627550
0.529191980 0.155223180 0.934828140
0.597267960 0.065344890 0.006657390
0.835070190 0.363269360 0.793061170
0.800091380 0.444129340 0.798015280
0.787314630 0.463723780 0.879983470
0.754407820 0.541086970 0.894855640
0.753102990 0.482961520 0.742553560
0.714115260 0.552364880 0.760852070
0.719930950 0.587608060 0.835141330
0.761506640 0.585096540 0.959901950
0.707583490 0.661769870 0.868379670
0.749281100 0.721626500 0.995859050
0.798006130 0.708712990 0.060518830
0.828721880 0.770126850 0.102289380
0.722168610 0.797058720 0.984045500
0.752973690 0.859250120 0.025546190
0.813309690 0.845955470 0.078146880
0.828149510 0.976428530 0.114207330
0.811911160 0.020887310 0.048719090
0.763462690 0.085670580 0.056271900
0.805116610 0.001497560 0.186221210
0.759330960 0.067607430 0.192930020
0.736209940 0.111723950 0.129777760
0.687800080 0.186283550 0.144790230
0.734647700 0.258583920 0.120711530
0.821810190 0.265202250 0.129559050
0.702581380 0.328053360 0.105482850
0.759128470 0.391149090 0.092750570
0.842131830 0.347687810 0.096321850
0.953658550 0.513691390 0.933238980
0.927034430 0.585558740 0.899881610
0.908372510 0.589375210 0.822605820
0.982831810 0.459019050 0.874821280
0.970849830 0.466533220 0.795702890
0.674813360 0.197557460 0.231591720
0.605619230 0.191295890 0.111299400
0.923200810 0.528753330 0.768719650
0.201894720 0.927924530 0.955697780
0.278395040 0.941517480 0.975462670
0.331700300 0.979116380 0.929738770
0.178552830 0.953281710 0.880549000
0.234449180 0.985654390 0.829995100
0.312768100 0.997279480 0.853992520
0.301771600 0.901853220 0.044873090
0.169426850 0.888551420 0.026646750
0.384878690 0.021826680 0.816552390
0.454606010 0.979096440 0.817850580
0.522857720 0.013359420 0.783549270
0.582761050 0.964668050 0.754101560
0.462586630 0.893846580 0.841694020
0.535105590 0.845212760 0.826610880
0.588238440 0.881987300 0.770685450
0.643401800 0.981137030 0.701243430
0.650184210 0.853329730 0.731433270
0.768649870 0.913671860 0.687295720
0.810036730 0.844167340 0.685755270
0.890000720 0.844766340 0.700414720
0.808772280 0.983741310 0.694154350
0.887183190 0.983110870 0.711653900
0.929566460 0.913617890 0.716557760
0.054378610 0.015390020 0.528378980
0.049480250 0.982304680 0.445576840
0.036049780 0.045294630 0.389220460
0.097369270 0.091813520 0.530667460
0.105943870 0.137622290 0.467134900
0.069702070 0.117236320 0.393513060
0.084470680 0.163723150 0.317584920
0.126798850 0.105313090 0.266358780
0.204881050 0.103402960 0.245375630
0.088301840 0.037601740 0.233063970
0.143085700 0.992122830 0.196902770
0.214453820 0.033734450 0.203659330
0.338836370 0.046179520 0.140514110
0.325823740 0.090735370 0.073123070
0.388113450 0.106303840 0.023620360
0.414718230 0.030784480 0.165562980
0.475884650 0.046004170 0.116839930
0.132735330 0.235739600 0.337497490
0.014817510 0.189631630 0.267244100
0.462186180 0.078504880 0.043362090
0.162237320 0.489497560 0.919719070
0.200998700 0.556194660 0.896126340
0.252059010 0.551224450 0.834408800
0.160754460 0.419308440 0.880817420
0.201045530 0.418375310 0.811043440
0.249383510 0.481427810 0.792489640
0.172915150 0.622912570 0.944161930
0.123241400 0.506769290 0.992592260
0.299562440 0.472162730 0.723654700
0.364317720 0.416788810 0.725520310
0.423880820 0.435755710 0.675134000
0.483150430 0.381827140 0.666902290
0.360865350 0.347004820 0.769761720
0.419003560 0.293121110 0.763444420
0.479850110 0.310947410 0.712176230
0.551228050 0.381102940 0.623422310
0.546204250 0.270286060 0.695623930
0.656247980 0.285441830 0.610048030
0.711923860 0.332910800 0.574806130
0.776748460 0.296457130 0.543743800
0.666183990 0.205971780 0.618005350
0.731453700 0.171011730 0.590328450
0.784627180 0.216166860 0.549892010
0.862535980 0.107813230 0.523826880
0.809749830 0.044690410 0.523155310
0.834703150 0.969124230 0.535077410
0.937386100 0.095802000 0.540630580
0.968147130 0.020200200 0.559505050
0.913755860 0.951907830 0.547194530
0.936755360 0.873559140 0.539511030
0.013739680 0.853529570 0.520807200
0.023939760 0.809947720 0.448825260
0.087818140 0.886933820 0.556888190
0.150968350 0.881484160 0.495070230
0.118980760 0.920186370 0.420560020
0.273291220 0.744638520 0.284079100
0.325015550 0.801684200 0.260379090
0.309523560 0.845620490 0.194479290
0.207270200 0.728948500 0.240291700
0.190944170 0.773251530 0.174236190
0.878036820 0.810208670 0.524161270
0.015981930 0.920892080 0.728090660
0.242282450 0.831660020 0.150074090
0.317075110 0.943252840 0.616327420
0.399208910 0.950019520 0.637506780
0.449603020 0.878014790 0.647810900
0.291833490 0.863719020 0.595945200
0.315213520 0.810607580 0.663741760
0.405165060 0.797235980 0.665616590
0.410413950 0.034280910 0.654134610
0.286563860 0.018939160 0.600946330
0.424122190 0.736807550 0.733865780
0.418934200 0.753321440 0.819558560
0.419027320 0.694523500 0.874467670
0.440704750 0.716825760 0.953686230
0.395814500 0.834148360 0.842330610
0.432310590 0.858714490 0.915992830
0.469322480 0.796241240 0.957876820
0.463750930 0.682245470 0.024722420
0.517513310 0.802508610 0.018441650
0.525363760 0.747598660 0.144233580
0.501693650 0.694911680 0.200582950
0.508917230 0.714338800 0.278818950
0.556171490 0.819726770 0.168353720
0.563525190 0.838921630 0.245989590
0.538999120 0.786132980 0.301574240
0.471928640 0.791811850 0.416784860
0.456810820 0.717572720 0.435339000
0.375755230 0.703976580 0.466381710
0.414045030 0.856769040 0.423122820
0.326332950 0.827688760 0.427554810
0.320142350 0.742891360 0.412416420
0.163758540 0.794135730 0.480837210
0.101773700 0.774861690 0.420333440
0.074260430 0.851857730 0.386882900
0.097744840 0.697520890 0.386794310
0.049348040 0.673546980 0.327491220
0.993077640 0.729131550 0.304984060
0.993697720 0.698265510 0.168924570
0.003911150 0.618851630 0.173624700
0.046760400 0.584034730 0.115893890
0.012454490 0.742334030 0.103833730
0.053469930 0.706293980 0.043891470
0.186171740 0.956300510 0.374211430
0.149448570 0.739748560 0.548573590
0.074789930 0.628219880 0.053418940
0.885896670 0.267374220 0.862312610
0.801702820 0.463534010 0.006271480
0.675344850 0.404520420 0.911387170
0.906264760 0.207351560 0.794271720
0.657521020 0.211167780 0.771854800
0.648648400 0.073496540 0.807776890
0.963309680 0.054506890 0.860479430
0.741055790 0.946897330 0.880339520
0.080238850 0.827235880 0.900485340
0.008215920 0.946117610 0.941701130
0.798315060 0.843295210 0.854124700
0.864890940 0.728928650 0.816441960
0.252606370 0.646001780 0.701886560
0.181083980 0.716601960 0.799909250
0.966845930 0.649984560 0.689837040
0.038153000 0.565751480 0.599825370
0.446916280 0.687841850 0.604847480
0.221321260 0.780970410 0.456311230
0.364502000 0.947162520 0.489627960
0.361299400 0.114036550 0.380581270
0.434162380 0.993347920 0.404277620
0.566883780 0.103100690 0.582423580
0.499020020 0.228503270 0.554950800
0.185323010 0.550459640 0.449940940
0.092005720 0.561738750 0.492366450
0.142568530 0.471639860 0.501448680
0.309102760 0.601989530 0.602908490
0.285874490 0.593232200 0.501603260
0.300607710 0.509114920 0.556432610
0.754929040 0.682857520 0.553474890
0.877333890 0.431791970 0.467991570
0.785639680 0.502606030 0.380532600
0.645230630 0.787449580 0.427322670
0.854888350 0.682790150 0.334666280
0.912717250 0.811996660 0.316924920
0.648620290 0.968587270 0.405003560
0.889014750 0.977443970 0.345438960
0.890047940 0.228630910 0.332717220
0.887579750 0.086282690 0.332383050
0.650463300 0.092835970 0.416224470
0.652145970 0.233947250 0.411253740
0.648564940 0.457557010 0.182642370
0.770988330 0.399410710 0.234432860
0.657323480 0.353625000 0.451319190
0.539479700 0.420479800 0.404102650
0.356147600 0.418849820 0.167657150
0.479248100 0.328526170 0.373691040
0.346838970 0.250380250 0.358481380
0.098616460 0.231763350 0.039345710
0.226997580 0.219206610 0.104952380
0.172070200 0.415641240 0.251592290
0.048520150 0.429147710 0.185262260
0.447136320 0.499437710 0.145717790
0.518856170 0.428092590 0.130417550
0.547257230 0.525761410 0.153786310
0.470965590 0.517967580 0.362893590
0.422047700 0.555825570 0.279978900
0.524473470 0.575020120 0.295020950
0.610429970 0.296168350 0.892004790
0.855956190 0.219840930 0.097305130
0.826446380 0.204585830 0.974199840
0.846360730 0.462078150 0.906039750
0.747245550 0.460780690 0.683058960
0.679687480 0.580496810 0.715356920
0.789909610 0.572794560 0.014378700
0.687546830 0.716515690 0.843694510
0.866184340 0.761861940 0.152711350
0.815811280 0.650821660 0.078250350
0.679577190 0.809344500 0.939018520
0.733220420 0.917895540 0.012659120
0.652718630 0.996807910 0.081293430
0.834159620 0.002575480 0.992861620
0.821071220 0.967333220 0.236803850
0.739744550 0.084977610 0.249380720
0.839843660 0.261237700 0.190083690
0.640628950 0.338358310 0.096070270
0.750423570 0.446490760 0.122193110
0.879678260 0.639809760 0.800104830
0.916215920 0.634899670 0.938610850
0.014178680 0.408110910 0.894843670
0.993194640 0.422915080 0.755428170
0.640398620 0.250282430 0.241594860
0.729635260 0.203431020 0.261857570
0.641728880 0.149816620 0.257843480
0.604117500 0.203769150 0.049367010
0.572117440 0.238756400 0.138696050
0.573890130 0.137923980 0.125311810
0.387870860 0.993768120 0.952815590
0.119911060 0.945189480 0.857981410
0.217259630 0.000848780 0.770431190
0.528355920 0.076111020 0.781190340
0.507371170 0.788102940 0.817292680
0.567893370 0.835494910 0.881059810
0.654584380 0.035666940 0.670260480
0.671746090 0.794112280 0.729079730
0.920265300 0.789064590 0.699525510
0.780914510 0.788653620 0.673737610
0.778792430 0.039231680 0.687391020
0.917303470 0.038053710 0.719167270
0.003275860 0.028249190 0.338045590
0.998937850 0.944546420 0.442189660
0.120350530 0.110539120 0.586409780
0.137393030 0.192689310 0.472306710
0.248702080 0.147852170 0.256456720
0.026970470 0.022915060 0.234378790
0.130888850 0.939988800 0.163957100
0.383295920 0.135643070 0.967744450
0.268124930 0.110886830 0.056569260
0.429351360 0.006839120 0.222960170
0.533314000 0.028692050 0.135748050
0.141843780 0.270981770 0.285640530
0.189839030 0.220471210 0.361624780
0.102229990 0.272209910 0.380545090
0.975438670 0.141415680 0.254317960
0.038419820 0.207866140 0.210778740
0.983521240 0.238703750 0.293246670
0.290277930 0.599038280 0.818449750
0.127023240 0.370304180 0.902417730
0.196241060 0.369771860 0.770462110
0.425873680 0.490418140 0.643662730
0.313902870 0.336513180 0.810613040
0.421015430 0.240059940 0.797229510
0.574955700 0.420389290 0.579711050
0.566815290 0.216647910 0.720257450
0.821985000 0.328053180 0.513028720
0.704474760 0.395978800 0.571906570
0.622615910 0.171450730 0.647172930
0.739753560 0.109844340 0.600987510
0.791275400 0.922893130 0.525755980
0.748362080 0.055008470 0.510731970
0.970662350 0.148575020 0.549327190
0.979758820 0.021567170 0.622582260
0.973677900 0.782401170 0.421180180
0.101291450 0.852266940 0.608626780
0.199833310 0.915015960 0.516114910
0.352996250 0.887671580 0.178886100
0.379940880 0.811224340 0.290240750
0.165670070 0.684941990 0.258890630
0.137835020 0.762371180 0.140583410
0.902505160 0.752912640 0.538616810
0.859798600 0.809990900 0.463364110
0.825284260 0.816014880 0.558651580
0.033910410 0.975738410 0.700351810
0.048492820 0.872006960 0.705416300
0.034170290 0.927590630 0.788473260
0.501374600 0.888090540 0.682763130
0.228664190 0.861309710 0.592690810
0.286825280 0.753959660 0.658477080
0.410518980 0.633806780 0.857144880
0.335001260 0.848984140 0.831093490
0.403903430 0.895997910 0.957031450
0.450932200 0.625207020 0.049549420
0.550489640 0.852802480 0.035738110
0.484613670 0.674721120 0.321617080
0.473586100 0.640199370 0.185417450
0.569408040 0.865665960 0.127983960
0.582484650 0.896797690 0.264232250
0.365714110 0.642299100 0.478766990
0.499583810 0.670876950 0.431043740
0.425205040 0.898423630 0.375911720
0.286609760 0.867229830 0.398321430
0.045189080 0.853666650 0.330906880
0.139491230 0.653654600 0.408490870
0.059657930 0.614526740 0.305353200
0.058209520 0.522393920 0.116381000
0.979860110 0.584965130 0.221279240
0.999249690 0.804314210 0.101084400
0.070758990 0.739109090 0.992675520
0.170199800 0.014767250 0.355032700
0.195939230 0.927280010 0.319039070
0.235706290 0.967194450 0.411652160
0.174910190 0.682382210 0.536709480
0.087134860 0.729059430 0.558305760
0.174757270 0.757832130 0.604480370
0.385004360 0.230705550 0.467575620
0.338991010 0.128706840 0.631700730
0.019150590 0.274786230 0.958251130
0.936317050 0.401114950 0.186688980
0.029315820 0.712708160 0.821186400
0.517145520 0.963575790 0.541852840
0.832623070 0.662482780 0.698094230
0.964071170 0.438674620 0.623865210
0.782250020 0.321290920 0.364284250
0.266962530 0.289232100 0.228056870
0.475113080 0.186670830 0.900472790
0.605522130 0.999777580 0.050224520
0.861093420 0.902608000 0.109451610
0.949951960 0.500642170 0.005781310
0.369834890 0.890836250 0.064486450
0.100125240 0.875875710 0.043673750
0.088267540 0.963768880 0.584077100
0.283270070 0.003816710 0.178440860
0.188213480 0.692156120 0.938916710
0.102938480 0.458453710 0.038720070
0.846246310 0.185110490 0.511306690
0.290572750 0.702717280 0.351977450
0.473012960 0.070388170 0.673599960
0.231769440 0.045750330 0.562862760
0.538606890 0.813003690 0.377754560
0.964351920 0.738202960 0.233244750
0.581811560 0.388540360 0.903624240
0.700301890 0.332409540 0.757918260
0.710485220 0.603929500 0.333055270
0.642363950 0.648638280 0.433692470
0.884424820 0.350019210 0.730379630
0.868442490 0.151860980 0.699126330
0.283216020 0.844597660 0.731387810
0.381568800 0.097491110 0.791620930
0.249892100 0.449106760 0.660782610
0.329888050 0.544393610 0.705127900
0.372142940 0.675927920 0.721429560
0.497678690 0.703849980 0.715237130
0.862654590 0.982649770 0.880404390
0.983257890 0.335511230 0.076602790
0.767319090 0.994997570 0.372070840
0.898173450 0.539747080 0.690043710
0.733828860 0.659253440 0.943942950
0.524144060 0.089629650 0.991069380
0.686040740 0.913879380 0.689687480
0.234280510 0.871697840 0.078417980
0.587876430 0.313145170 0.642552370
0.120939700 0.589210420 0.998505030
0.511274410 0.735587940 0.063863430
0.343049240 0.069745950 0.636424860
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
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----------------------------------------------------------------------------------------
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)
0.029115752 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.029115752 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.029115752 0.000000000 0.000000000 0.500000000
Length of vectors
0.029115752 0.029115752 0.029115752
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
0.029116 0.000000 0.000000 1.000000
0.000000 0.029116 0.000000 1.000000
0.000000 0.000000 0.029116 1.000000
0.029116 0.029116 0.000000 1.000000
0.000000 0.029116 0.029116 1.000000
0.029116 0.000000 0.029116 1.000000
0.029116 0.029116 0.029116 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 2970
number of dos NEDOS = 3000 number of ions NIONS = 482
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 5737 max aug-charges IRDMAX= 3798
dimension x,y,z NGX = 112 NGY = 112 NGZ = 112
dimension x,y,z NGXF= 224 NGYF= 224 NGZF= 224
support grid NGXF= 224 NGYF= 224 NGZF= 224
ions per type = 258 176 24 12 12
NGX,Y,Z is equivalent to a cutoff of 10.84, 10.84, 10.84 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.68, 21.68, 21.68 a.u.
SYSTEM = Optical_6FDABAPP_6_geofrom1020
POSCAR = Optical_6FDABAPP_6_geofrom1020
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 28.00 28.00 28.00*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= -0.674E-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 19.00 14.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00 7.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.73 0.72 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 1496.0000 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 = 0.84E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.51 70.90
Fermi-wavevector in a.u.,A,eV,Ry = 1.090293 2.060356 16.173785 1.188740
Thomas-Fermi vector in A = 2.226515
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
no mixing
using additional bands 2222
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 : 5064.38
direct lattice vectors reciprocal lattice vectors
17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000
0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000
0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504
length of vectors
17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02911575 0.00000000 0.00000000 0.125
0.00000000 0.02911575 0.00000000 0.125
0.00000000 0.00000000 0.02911575 0.125
0.02911575 0.02911575 0.00000000 0.125
0.00000000 0.02911575 0.02911575 0.125
0.02911575 0.00000000 0.02911575 0.125
0.02911575 0.02911575 0.02911575 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)
0.84312713 0.35763723 0.01172351
0.89569382 0.33761540 0.95920021
0.85882619 0.32179624 0.88046185
0.77475477 0.40581613 0.00409801
0.74080869 0.39643635 0.92099439
0.76705491 0.31638484 0.88537951
0.96946068 0.31086167 0.99439620
0.92320129 0.36893265 0.12495491
0.76614475 0.30644818 0.79623266
0.77910807 0.22023463 0.78019260
0.85320355 0.17491370 0.78143715
0.84570501 0.10216538 0.82778317
0.71095456 0.17762728 0.77788453
0.70504392 0.10009017 0.80153651
0.77177707 0.06425765 0.83332298
0.90037563 0.05160678 0.85885100
0.78355925 0.99140385 0.86554421
0.89941593 0.90823236 0.89015147
0.97765146 0.89947018 0.91179950
0.01805376 0.83250386 0.88913946
0.86027176 0.84076310 0.86658382
0.89978500 0.77366913 0.84446354
0.98163830 0.77307822 0.84702434
0.06668528 0.68851725 0.75368869
0.14887249 0.68659179 0.75394320
0.18964887 0.64435193 0.69808154
0.02921798 0.64834926 0.69300014
0.06980811 0.60272903 0.64038978
0.15256058 0.59990143 0.63792209
0.19093516 0.56674326 0.57240582
0.37254351 0.75559879 0.53589902
0.41429156 0.74155642 0.59875992
0.33673720 0.83351850 0.52095973
0.39872607 0.89423093 0.50358571
0.45226682 0.91762408 0.56717540
0.49391439 0.03577257 0.50695072
0.44366014 0.04229532 0.44264108
0.40495289 0.11230512 0.42690210
0.52025864 0.10497968 0.53990570
0.48302976 0.17549034 0.52361402
0.14964175 0.53580988 0.50163211
0.27633921 0.56871893 0.55976536
0.42025462 0.17802415 0.47183423
0.86396234 0.51638428 0.56028884
0.82726101 0.58473194 0.58328105
0.78060050 0.62827024 0.53394867
0.85038904 0.48579926 0.48697337
0.80002102 0.52712539 0.43717781
0.76783061 0.59906308 0.45865910
0.84928979 0.60163032 0.66399749
0.91473145 0.48956143 0.62560190
0.71760392 0.64618016 0.40217315
0.74576234 0.72781583 0.38324196
0.70197724 0.79349646 0.40045699
0.73165726 0.86884882 0.38261590
0.82046596 0.73462843 0.34774531
0.85254144 0.80671300 0.33572226
0.81089143 0.87376412 0.35571526
0.70557193 0.94597697 0.38994103
0.83222555 0.95160286 0.35456124
0.76800778 0.07804103 0.37263712
0.83563017 0.11769377 0.34995717
0.83777103 0.19805584 0.35039857
0.70337685 0.12170644 0.39615264
0.70523499 0.20293631 0.39612810
0.77271874 0.24153902 0.37163542
0.71744124 0.36523653 0.34209722
0.71799667 0.40057777 0.26937732
0.64907097 0.43357479 0.24134168
0.65437048 0.37540949 0.39192004
0.58791680 0.41194111 0.36417115
0.58096044 0.43434934 0.28587180
0.50145022 0.45877835 0.25386323
0.43978862 0.39652802 0.26627268
0.37233663 0.38901190 0.22079194
0.43603244 0.33912454 0.32898251
0.36800039 0.29747889 0.32233574
0.32936963 0.32776577 0.25515769
0.20824993 0.31667192 0.18031644
0.18736554 0.26668656 0.11983369
0.11441383 0.27248200 0.08464006
0.15823204 0.37701685 0.20260936
0.08628732 0.38297761 0.16623741
0.50455649 0.47936125 0.16617764
0.47773290 0.53190287 0.30087253
0.06131378 0.32995924 0.10859390
0.65230690 0.11454261 0.97335149
0.61116077 0.17365574 0.93301337
0.64438080 0.24337485 0.90983156
0.73030731 0.12662673 0.99035238
0.76611424 0.19229968 0.95935006
0.72537822 0.25002044 0.92062755
0.52919198 0.15522318 0.93482814
0.59726796 0.06534489 0.00665739
0.83507019 0.36326936 0.79306117
0.80009138 0.44412934 0.79801528
0.78731463 0.46372378 0.87998347
0.75440782 0.54108697 0.89485564
0.75310299 0.48296152 0.74255356
0.71411526 0.55236488 0.76085207
0.71993095 0.58760806 0.83514133
0.76150664 0.58509654 0.95990195
0.70758349 0.66176987 0.86837967
0.74928110 0.72162650 0.99585905
0.79800613 0.70871299 0.06051883
0.82872188 0.77012685 0.10228938
0.72216861 0.79705872 0.98404550
0.75297369 0.85925012 0.02554619
0.81330969 0.84595547 0.07814688
0.82814951 0.97642853 0.11420733
0.81191116 0.02088731 0.04871909
0.76346269 0.08567058 0.05627190
0.80511661 0.00149756 0.18622121
0.75933096 0.06760743 0.19293002
0.73620994 0.11172395 0.12977776
0.68780008 0.18628355 0.14479023
0.73464770 0.25858392 0.12071153
0.82181019 0.26520225 0.12955905
0.70258138 0.32805336 0.10548285
0.75912847 0.39114909 0.09275057
0.84213183 0.34768781 0.09632185
0.95365855 0.51369139 0.93323898
0.92703443 0.58555874 0.89988161
0.90837251 0.58937521 0.82260582
0.98283181 0.45901905 0.87482128
0.97084983 0.46653322 0.79570289
0.67481336 0.19755746 0.23159172
0.60561923 0.19129589 0.11129940
0.92320081 0.52875333 0.76871965
0.20189472 0.92792453 0.95569778
0.27839504 0.94151748 0.97546267
0.33170030 0.97911638 0.92973877
0.17855283 0.95328171 0.88054900
0.23444918 0.98565439 0.82999510
0.31276810 0.99727948 0.85399252
0.30177160 0.90185322 0.04487309
0.16942685 0.88855142 0.02664675
0.38487869 0.02182668 0.81655239
0.45460601 0.97909644 0.81785058
0.52285772 0.01335942 0.78354927
0.58276105 0.96466805 0.75410156
0.46258663 0.89384658 0.84169402
0.53510559 0.84521276 0.82661088
0.58823844 0.88198730 0.77068545
0.64340180 0.98113703 0.70124343
0.65018421 0.85332973 0.73143327
0.76864987 0.91367186 0.68729572
0.81003673 0.84416734 0.68575527
0.89000072 0.84476634 0.70041472
0.80877228 0.98374131 0.69415435
0.88718319 0.98311087 0.71165390
0.92956646 0.91361789 0.71655776
0.05437861 0.01539002 0.52837898
0.04948025 0.98230468 0.44557684
0.03604978 0.04529463 0.38922046
0.09736927 0.09181352 0.53066746
0.10594387 0.13762229 0.46713490
0.06970207 0.11723632 0.39351306
0.08447068 0.16372315 0.31758492
0.12679885 0.10531309 0.26635878
0.20488105 0.10340296 0.24537563
0.08830184 0.03760174 0.23306397
0.14308570 0.99212283 0.19690277
0.21445382 0.03373445 0.20365933
0.33883637 0.04617952 0.14051411
0.32582374 0.09073537 0.07312307
0.38811345 0.10630384 0.02362036
0.41471823 0.03078448 0.16556298
0.47588465 0.04600417 0.11683993
0.13273533 0.23573960 0.33749749
0.01481751 0.18963163 0.26724410
0.46218618 0.07850488 0.04336209
0.16223732 0.48949756 0.91971907
0.20099870 0.55619466 0.89612634
0.25205901 0.55122445 0.83440880
0.16075446 0.41930844 0.88081742
0.20104553 0.41837531 0.81104344
0.24938351 0.48142781 0.79248964
0.17291515 0.62291257 0.94416193
0.12324140 0.50676929 0.99259226
0.29956244 0.47216273 0.72365470
0.36431772 0.41678881 0.72552031
0.42388082 0.43575571 0.67513400
0.48315043 0.38182714 0.66690229
0.36086535 0.34700482 0.76976172
0.41900356 0.29312111 0.76344442
0.47985011 0.31094741 0.71217623
0.55122805 0.38110294 0.62342231
0.54620425 0.27028606 0.69562393
0.65624798 0.28544183 0.61004803
0.71192386 0.33291080 0.57480613
0.77674846 0.29645713 0.54374380
0.66618399 0.20597178 0.61800535
0.73145370 0.17101173 0.59032845
0.78462718 0.21616686 0.54989201
0.86253598 0.10781323 0.52382688
0.80974983 0.04469041 0.52315531
0.83470315 0.96912423 0.53507741
0.93738610 0.09580200 0.54063058
0.96814713 0.02020020 0.55950505
0.91375586 0.95190783 0.54719453
0.93675536 0.87355914 0.53951103
0.01373968 0.85352957 0.52080720
0.02393976 0.80994772 0.44882526
0.08781814 0.88693382 0.55688819
0.15096835 0.88148416 0.49507023
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position of ions in cartesian coordinates (Angst):
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5.59531724 1.55818351 1.25573040
6.66500813 1.82553828 0.40562854
7.12188762 0.52865679 2.84318569
8.17228844 0.79002201 2.00647281
2.27944188 4.04831719 5.79578862
0.25445865 3.25651264 4.58933876
7.93704688 1.34815133 0.74465001
2.78607468 8.40606070 15.79418359
3.45171746 9.55143897 15.38902953
4.32856772 9.46608638 14.32916442
2.76060977 7.20071454 15.12613198
3.45252166 7.18469005 13.92791495
4.28262180 8.26748022 13.60929361
2.96944329 10.69717462 16.21393678
2.11640419 8.70266526 17.04562284
5.14433627 8.10837253 12.42720256
6.25636799 7.15744535 12.45924038
7.27923527 7.48316079 11.59396460
8.29706248 6.55705437 11.45260281
6.19708102 5.95905642 13.21899080
7.19547889 5.03372038 13.11050485
8.24038663 5.33984848 12.23008470
9.46614820 6.54461780 10.70592830
9.37987531 4.64157784 11.94583478
11.26963810 4.90184537 10.47625400
12.22575079 5.71702215 9.87105067
13.33897293 5.09100930 9.33762241
11.44026756 3.53711934 10.61290374
12.56113350 2.93675618 10.13761291
13.47427289 3.71219776 9.44320461
14.81218783 1.85145878 8.99559244
13.90570000 0.76746102 8.98405968
14.33421924 16.64261023 9.18879593
16.09757657 1.64519191 9.28415960
16.62583066 0.34689470 9.60828775
15.69177837 16.34695584 9.39688123
16.08674498 15.00148674 9.26493375
0.23594925 14.65752224 8.94373597
0.41111354 13.90909834 7.70760201
1.50808640 15.23116791 9.56334885
2.59255452 15.13758180 8.50175924
2.04323693 15.80220845 7.22220772
4.69318495 12.78755424 4.87844343
5.58143832 13.76719027 4.47144708
5.31539694 14.52170092 3.33976071
3.55941689 12.51811212 4.12648965
3.27905267 13.27892073 2.99212929
15.07838120 13.91357959 9.00133486
0.27445504 15.81432749 12.50338057
4.16067647 14.28196008 2.57719754
5.44507846 16.19832513 10.58408892
6.85554863 16.31452821 10.94779857
7.72095836 15.07800288 11.12474952
5.01160829 14.83250398 10.23406843
5.41310968 13.92043000 11.39832755
6.95783261 13.69080173 11.43052369
7.04797093 0.58870040 11.23334555
4.92111381 0.32523906 10.31995201
7.28338027 12.65307428 12.60255575
7.19428778 12.93666459 14.07414370
7.19588691 11.92693728 15.01708877
7.56814984 12.30993031 16.37749601
6.79725699 14.32469193 14.46520435
7.42399831 14.74656202 15.73019348
8.05959738 13.67371922 16.44946032
7.96391808 11.71608870 0.42455403
8.88717054 13.78134773 0.31669541
9.02198502 12.83838823 2.47689943
8.61550214 11.93360343 3.44457785
8.73955148 12.26722215 4.78811175
9.55104108 14.07703234 2.89111061
9.67732495 14.40666250 4.22433857
9.25614281 13.50013174 5.17888458
8.10435254 13.59765404 7.15737752
7.84473671 12.32275773 7.47600470
6.45278246 12.08927346 8.00909603
7.11032687 14.71315313 7.26621826
5.60406182 14.21376228 7.34232809
5.49775167 12.75755055 7.08235902
2.81219834 13.63756164 8.25733794
1.74774293 13.30657174 7.21831670
1.27526209 14.62881201 6.64387610
1.67855598 11.97841096 6.64235476
0.84744574 11.56671097 5.62395260
17.05395819 12.52125560 5.23744086
17.06460672 11.99119820 2.90091372
0.06716553 10.62743676 2.98162828
0.80300862 10.02953189 1.99022662
0.21387890 12.74797961 1.78311948
0.91823027 12.12906979 0.75374096
3.19709652 16.42239061 6.42627104
2.56645559 12.70357976 9.42056360
1.28435511 10.78831617 0.91735463
15.21335710 4.59157329 14.80835194
13.76751003 7.96019295 0.10769909
11.59758549 6.94676232 15.65110125
15.56313495 3.56081407 13.63989698
11.29149981 3.62634939 13.25493492
11.13913177 1.26214393 13.87181903
16.54275793 0.93603781 14.77687104
12.72602861 16.26091135 15.11792508
1.37792851 14.20598505 15.46388592
0.14109064 16.24752135 16.17167787
13.70933259 14.48176927 14.66774231
14.85262917 12.51777124 14.02062285
4.33796744 11.09368180 12.05338189
3.10972526 12.30608703 13.73670935
16.60348537 11.16207743 11.84645748
0.65519516 9.71555666 10.30070195
7.67481941 11.81219441 10.38694581
3.80071342 13.41147578 7.83615734
6.25953260 16.26546542 8.40830004
6.20453488 1.95833083 6.53565925
7.45579880 17.05859966 6.94259275
9.73500147 1.77053111 10.00186388
8.56958833 3.92404889 9.53007837
3.18252142 9.45295242 7.72676140
1.57999902 9.64664672 8.45532767
2.44830580 8.09939337 8.61129531
5.30817061 10.33786671 10.35364786
4.90927537 10.18747853 8.61394988
5.16228652 8.74294638 9.55552525
12.96427164 11.72659934 9.50473281
15.06630990 7.41509214 8.03674189
13.49166038 8.63117029 6.53482345
11.08043897 13.52274150 7.33834159
14.68085635 11.72544240 5.74716872
15.67394249 13.94428444 5.44249927
11.13864904 16.63338911 6.95505920
15.26690337 16.78548375 5.93216617
15.28464618 3.92624083 5.71369783
15.24226036 1.48171838 5.70795918
11.17029875 1.59425677 7.14775403
11.19919496 4.01753746 7.06239251
11.13769853 7.85755091 3.13648723
13.24005517 6.85901411 4.02587676
11.28810749 6.07274368 7.75042986
9.26439573 7.22083011 6.93958802
6.11606387 7.19283874 2.87914853
8.23004842 5.64172562 6.41733447
5.95620831 4.29973865 6.15614149
1.69352417 3.98003371 0.67567738
3.89819193 3.76439889 1.80232988
2.95493311 7.13773832 4.32055282
0.83322852 7.36968270 3.18147817
7.67859813 8.57676125 2.50238752
8.91023126 7.35156330 2.23963903
9.39795797 9.02881380 2.64094689
8.08781424 8.89497165 6.23191165
7.24775540 9.54510065 4.80803138
9.00669622 9.87472549 5.06634602
10.48281299 5.08605013 15.31825084
14.69919419 3.77529196 1.67100492
14.19242710 3.51331865 16.72977285
14.53441294 7.93519170 15.55927089
12.83232433 7.91291064 11.73005863
11.67216076 9.96877578 12.28470616
13.56498718 9.83650631 0.24692304
11.80712808 12.30460553 14.48862638
14.87484052 13.08332918 2.62248677
14.00979228 11.17645281 1.34378033
11.67026677 13.89873934 16.12560985
12.59147309 15.76286841 0.21739298
11.20902916 17.11801750 1.39603864
14.32488529 0.04422829 17.05024851
14.10012036 16.61185352 4.06659338
12.70351090 1.45930645 4.28257389
14.42249637 4.48619185 3.26427579
11.00141508 5.81057134 1.64979887
12.88689995 7.66751203 2.09840208
15.10656937 10.98734727 13.74006801
15.73402457 10.90302710 16.11860900
0.24348813 7.00842121 15.36700245
17.05596741 7.26265077 12.97284311
10.99745966 4.29805881 4.14886860
12.52990573 3.49348729 4.49683677
11.02030400 2.57277606 4.42790347
10.37440999 3.49929394 0.84777150
9.82487824 4.10012420 2.38180434
9.85532036 2.36854571 2.15195900
6.66084218 17.06581568 16.36254466
2.05921282 16.23158273 14.73397296
3.73096372 0.01457596 13.23048750
9.07336889 1.30704197 13.41525260
8.71300125 13.53396154 14.03523212
9.75233899 14.34781601 15.13029450
11.24106937 0.61250247 11.51027245
11.53578458 13.63715894 12.52036571
15.80356390 13.55047580 12.01283597
13.41051582 13.54341828 11.56998463
13.37407369 0.67371916 11.80445238
15.75270089 0.65349007 12.35014067
0.05625580 0.48511867 5.80520105
17.15459460 16.22053957 7.59364995
2.06675976 1.89827004 10.07031824
2.35942780 3.30902167 8.11084507
4.27091972 2.53904088 4.40408887
0.46315942 0.39351654 4.02494822
2.24773259 16.14227231 2.81560818
6.58227749 2.32937602 16.61891550
4.60446511 1.90424121 0.97145455
7.37317995 0.11744708 3.82885815
9.15851318 0.49272383 2.33117883
2.43585979 4.65352515 4.90525761
3.26007429 3.78611565 6.21012258
1.75557872 4.67461580 6.53503794
16.75104707 2.42850810 4.36736030
0.65977722 3.56965087 3.61966847
16.88984771 4.09922005 5.03587660
4.98489492 10.28718538 14.05510229
2.18134911 6.35917248 15.49707053
3.37001529 6.35003104 13.23101848
7.31345832 8.42186967 11.05351368
5.39060211 5.77888522 13.92052377
7.23002840 4.12250967 13.69069062
9.87361921 7.21927580 9.95528205
9.73382530 3.72045875 12.36886215
14.11581256 5.63360304 8.81015742
12.09782862 6.80007849 9.82125701
10.69208012 2.94429505 11.11379377
12.70366563 1.88633870 10.32065918
13.58844167 15.84869119 9.02872055
12.85149832 0.94465136 8.77071571
16.66902412 2.55145426 9.43350505
16.82523629 0.37036945 10.69150226
16.72080966 13.43604598 7.23285762
1.73946133 14.63583931 10.45184711
3.43170441 15.71341786 8.86315605
6.06194626 15.24383734 3.07198143
6.52466194 13.93102152 4.98425643
2.84502473 11.76239559 4.44588600
2.36701802 13.09207428 2.41421567
15.49857196 12.92964433 9.24957746
14.76517926 13.90983986 7.95727528
14.17247020 14.01328867 9.59363125
0.58233787 16.75619445 12.02702589
0.83275918 14.97483141 12.11399754
0.58680074 15.92936059 13.54032098
8.61002314 15.25103207 11.72497839
3.92681234 14.79112930 10.17818133
4.92560313 12.94762463 11.30791807
7.04977460 10.88425908 14.71960736
5.75292127 14.57946432 14.27223115
6.93616685 15.38682403 16.43494292
7.74378415 10.73657683 0.85090400
9.45346761 14.64503605 0.61372466
8.32219046 11.58687428 5.52307696
8.13281583 10.99403798 3.18414322
9.77835016 14.86593846 2.19784739
10.00291263 15.40055852 4.53761676
6.28034797 11.03009629 8.22178639
8.57927020 11.52085899 7.40224291
7.30197588 15.42848052 6.45546984
4.92190204 14.89279454 6.84030809
0.77602460 14.65987629 5.68260916
2.39545984 11.22510242 7.01494620
1.02449577 10.55316614 5.24378004
0.99962247 8.97098445 1.99859168
16.82697573 10.04550950 3.79999182
17.15994978 13.81235500 1.73590569
1.21513244 12.69259825 17.04705265
2.92281304 0.25359554 6.09691788
3.36483201 15.92402636 5.47880522
4.04774516 16.60947044 7.06923451
3.00370379 11.71843692 9.21682320
1.49635255 12.52001710 9.58769255
3.00107772 13.01412592 10.38064149
6.61161624 3.96186828 8.02959885
5.82143659 2.21026129 10.84809224
0.32886992 4.71885851 16.45588829
16.07921795 6.88828074 3.20597900
0.50343573 12.23921944 14.10209833
8.88085455 16.54732779 9.30514927
14.29849837 11.37670729 11.98825684
16.55583487 7.53328675 10.71353415
13.43345031 5.51747587 6.25579322
4.58450341 4.96693505 3.91638294
8.15903840 3.20566731 15.46367040
10.39853146 17.16901515 0.86249738
14.78741499 15.50033801 1.87959441
16.31336801 8.59744524 0.09928148
6.35111344 15.29818369 1.10741515
1.71943420 15.04126881 0.75000209
1.51580388 16.55064369 10.03025951
4.86455010 0.06554373 3.06433540
3.23215899 11.88628266 16.12386149
1.76774550 7.87294979 0.66493336
14.53244802 3.17887185 8.78058528
4.98995781 12.06764771 6.04445058
8.12297339 1.20876441 11.56762079
3.98013829 0.78566286 9.66594915
9.24940711 13.96157800 6.48711663
16.56065614 12.67703743 4.00547354
9.99135376 6.67233939 15.51778973
12.02616862 5.70841409 13.01560502
12.20104526 10.37118149 5.71950311
11.03120995 11.13895798 7.44772911
15.18808126 6.01082205 12.54268868
14.91361935 2.60788351 12.00598092
4.86362190 14.50413603 12.56000198
6.55261794 1.67419872 13.59437540
4.29135573 7.71243617 11.34751055
5.66511296 9.34878149 12.10904489
6.39074920 11.60759846 12.38899060
8.54655389 12.08709938 12.28264903
14.81422470 16.87488210 15.11903909
16.88532524 5.76167890 1.31548705
13.17704392 17.08692883 6.38951104
15.42418422 9.26898740 11.85000659
12.60192173 11.32125037 16.21017627
9.00103932 1.53919517 17.01947067
11.78126425 15.69389956 11.84388911
4.02326048 14.96952294 1.34665901
10.09550477 5.37759025 11.03444566
2.07687748 10.11841316 17.14716186
8.78003094 12.63213012 1.09671613
5.89112790 1.19773567 10.92921894
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91965
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 91968
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 91968
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 91968
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 92008
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 92008
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 92008
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 92096
maximum and minimum number of plane-waves per node : 92096 91965
maximum number of plane-waves: 92096
maximum index in each direction:
IXMAX= 28 IYMAX= 28 IZMAX= 28
IXMIN= -28 IYMIN= -28 IZMIN= -28
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 120 to avoid them
WARNING: aliasing errors must be expected set NGY to 120 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 12769070. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 152609. kBytes
fftplans : 132868. kBytes
grid : 359604. kBytes
one-center: 1480. kBytes
wavefun : 12092509. kBytes
initial charge density was supplied:
number of electron 1495.9999942 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5550
Maximum index for augmentation-charges 1215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.103
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 47547
total energy-change (2. order) : 0.4388703E+04 (-0.4750172E+05)
number of electron 1495.9999942 magnetization
augmentation part 1495.9999942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.48950009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.83223577
PAW double counting = 136954.62380614 -137259.84802649
entropy T*S EENTRO = -0.03799226
eigenvalues EBANDS = -4606.04560215
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4388.70323411 eV
energy without entropy = 4388.74122637 energy(sigma->0) = 4388.72223024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 57348
total energy-change (2. order) :-0.7270891E+04 (-0.6853883E+04)
number of electron 1495.9999942 magnetization
augmentation part 1495.9999942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.48950009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.83223577
PAW double counting = 136954.62380614 -137259.84802649
entropy T*S EENTRO = -0.05860904
eigenvalues EBANDS = -11876.91576761
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2882.18754812 eV
energy without entropy = -2882.12893908 energy(sigma->0) = -2882.15824360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 55809
total energy-change (2. order) :-0.3292891E+03 (-0.3230685E+03)
number of electron 1495.9999942 magnetization
augmentation part 1495.9999942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.48950009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.83223577
PAW double counting = 136954.62380614 -137259.84802649
entropy T*S EENTRO = -0.07118685
eigenvalues EBANDS = -12206.19227063
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3211.47662895 eV
energy without entropy = -3211.40544210 energy(sigma->0) = -3211.44103553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 55017
total energy-change (2. order) :-0.2713239E+01 (-0.2712163E+01)
number of electron 1495.9999942 magnetization
augmentation part 1495.9999942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.48950009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.83223577
PAW double counting = 136954.62380614 -137259.84802649
entropy T*S EENTRO = -0.07122402
eigenvalues EBANDS = -12208.90547258
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.18986807 eV
energy without entropy = -3214.11864405 energy(sigma->0) = -3214.15425606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 55683
total energy-change (2. order) :-0.2008739E-01 (-0.2008694E-01)
number of electron 1495.9999942 magnetization
augmentation part 1495.9999942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.48950009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.83223577
PAW double counting = 136954.62380614 -137259.84802649
entropy T*S EENTRO = -0.07122429
eigenvalues EBANDS = -12208.92555969
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.20995546 eV
energy without entropy = -3214.13873117 energy(sigma->0) = -3214.17434331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 55296
total energy-change (2. order) :-0.2333059E-03 (-0.2333033E-03)
number of electron 1495.9999942 magnetization
augmentation part 1495.9999942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.48950009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.83223577
PAW double counting = 136954.62380614 -137259.84802649
entropy T*S EENTRO = -0.07122430
eigenvalues EBANDS = -12208.92579300
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.21018877 eV
energy without entropy = -3214.13896447 energy(sigma->0) = -3214.17457662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 49743
total energy-change (2. order) :-0.3543100E-05 (-0.3543085E-05)
number of electron 1495.9999942 magnetization
augmentation part 1495.9999942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.48950009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.83223577
PAW double counting = 136954.62380614 -137259.84802649
entropy T*S EENTRO = -0.07122430
eigenvalues EBANDS = -12208.92579654
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.21019231 eV
energy without entropy = -3214.13896801 energy(sigma->0) = -3214.17458016
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089
(the norm of the test charge is 1.0000)
1 -54.2643 2 -54.1438 3 -54.4948 4 -53.8368 5 -53.6611
6 -54.2952 7 -56.6515 8 -56.6633 9 -56.0103 10 -54.0903
11 -55.5924 12 -54.0219 13 -53.7859 14 -53.7398 15 -53.9909
16 -54.9190 17 -54.6368 18 -55.3305 19 -54.2591 20 -54.1362
21 -54.2137 22 -54.1669 23 -55.6493 24 -55.7372 25 -54.0023
26 -54.0778 27 -54.0919 28 -54.1632 29 -54.3311 30 -54.7806
31 -54.3314 32 -54.0223 33 -54.8087 34 -54.4908 35 -56.0916
36 -55.3930 37 -54.0851 38 -53.9370 39 -53.9618 40 -53.8439
41 -53.9969 42 -53.6742 43 -53.8183 44 -55.0219 45 -54.9964
46 -54.8790 47 -54.8039 48 -54.6944 49 -55.0701 50 -57.1731
51 -57.1668 52 -57.9364 53 -54.3146 54 -54.0018 55 -54.1515
56 -53.8278 57 -53.6344 58 -54.0004 59 -54.7248 60 -54.6651
61 -55.4053 62 -54.3285 63 -54.1066 64 -54.3973 65 -54.2063
66 -55.5824 67 -55.2782 68 -53.8790 69 -53.8620 70 -53.9086
71 -53.8939 72 -54.0125 73 -54.1560 74 -53.6748 75 -53.0554
76 -53.2266 77 -53.0864 78 -55.0863 79 -55.1915 80 -53.6799
81 -53.6496 82 -53.7906 83 -53.6034 84 -53.2839 85 -53.4425
86 -54.7493 87 -54.4929 88 -54.1618 89 -53.5469 90 -54.5795
91 -54.0174 92 -54.2035 93 -56.6125 94 -57.1247 95 -56.2534
96 -54.7463 97 -54.0605 98 -53.8960 99 -54.2109 100 -54.5349
101 -54.2158 102 -54.4423 103 -54.9721 104 -55.3220 105 -54.2563
106 -54.0315 107 -54.3999 108 -54.2785 109 -55.6289 110 -55.5176
111 -54.2022 112 -54.5843 113 -53.9862 114 -53.9900 115 -54.3659
116 -54.2390 117 -53.8275 118 -54.0945 119 -53.4655 120 -54.2398
121 -54.4895 122 -54.6422 123 -53.3024 124 -53.5531 125 -53.3500
126 -53.7291 127 -53.1379 128 -53.1436 129 -55.0988 130 -54.9805
131 -54.5890 132 -54.4780 133 -54.7440 134 -54.6768 135 -54.7934
136 -56.7794 137 -57.1854 138 -56.2686 139 -54.7348 140 -54.6047
141 -54.2768 142 -54.5727 143 -53.8688 144 -54.1815 145 -54.9952
146 -54.6735 147 -55.0524 148 -53.8631 149 -53.7973 150 -53.8337
151 -53.5969 152 -53.9244 153 -55.5921 154 -54.1265 155 -54.0117
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161 -53.0551 162 -53.2409 163 -53.0614 164 -54.9780 165 -55.6606
166 -54.2627 167 -54.1746 168 -54.1607 169 -54.1987 170 -53.0276
171 -53.2860 172 -55.3093 173 -54.3544 174 -54.4894 175 -54.3761
176 -54.2151 177 -54.2676 178 -54.4739 179 -56.7913 180 -56.5639
181 -57.3067 182 -53.6890 183 -53.5106 184 -53.5004 185 -53.2899
186 -53.1662 187 -53.3367 188 -54.1299 189 -53.9349 190 -54.8885
191 -54.1727 192 -53.9502 193 -53.9728 194 -53.8993 195 -55.3643
196 -55.3818 197 -54.3180 198 -54.2217 199 -53.9950 200 -54.4521
201 -54.6549 202 -54.4836 203 -54.7556 204 -54.4274 205 -55.2774
206 -53.8425 207 -54.3678 208 -55.7766 209 -54.2364 210 -54.0671
211 -54.2242 212 -54.1562 213 -53.4064 214 -53.4255 215 -55.3255
216 -53.4761 217 -54.6666 218 -54.9985 219 -54.3111 220 -55.8402
221 -55.2440 222 -56.2229 223 -55.6239 224 -57.9705 225 -54.3561
226 -54.3736 227 -54.0516 228 -54.0064 229 -53.8580 230 -53.7056
231 -54.7346 232 -54.2434 233 -55.2147 234 -54.1592 235 -54.0478
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256 -53.0466 257 -53.4202 258 -54.9301 259 -37.4863 260 -37.3411
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286 -37.4256 287 -37.0781 288 -37.9776 289 -37.8647 290 -37.5759
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476 -70.7438 477 -70.4691 478 -70.5254 479 -70.2977 480 -70.2035
481 -70.2911 482 -69.5981
E-fermi : 1.0300 XC(G=0): -7.6441 alpha+bet : -6.7790
k-point 1 : 0.0000 0.0000 0.0000
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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
9.984 13.272 0.000 0.002 -0.000 -0.001 -0.004 0.000
13.272 17.641 0.001 0.002 -0.000 -0.002 -0.005 0.000
0.000 0.001 -4.133 -0.004 0.001 8.084 0.007 -0.000
0.002 0.002 -0.004 -4.136 0.005 0.007 8.087 -0.009
-0.000 -0.000 0.001 0.005 -4.135 -0.000 -0.009 8.084
-0.001 -0.002 8.084 0.007 -0.000 -17.937 -0.012 -0.004
-0.004 -0.005 0.007 8.087 -0.009 -0.012 -17.934 0.013
0.000 0.000 -0.000 -0.009 8.084 -0.004 0.013 -17.929
total augmentation occupancy for first ion, spin component: 1
2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.667 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5064.38
direct lattice vectors reciprocal lattice vectors
17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000
0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000
0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504
length of vectors
17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.339E+02 0.489E+03 0.141E+03 -.414E+02 -.534E+03 -.143E+03 0.713E+01 0.442E+02 0.142E+01 0.473E+00 0.443E+00 0.116E+01
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0.211E+03 -.426E+03 -.100E+02 -.218E+03 0.427E+03 0.135E+02 0.667E+01 -.114E+01 -.435E+01 0.429E+00 0.394E+00 0.539E+00
-----------------------------------------------------------------------------------------------
0.477E+02 0.268E+02 0.148E+02 -.350E-11 0.136E-11 0.152E-11 -.340E+02 -.241E+02 -.230E+02 -.135E+02 -.243E+01 0.811E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
14.47888 6.14165 0.20133 0.331774 -0.036595 0.433380
15.38160 5.79781 16.47219 0.172657 -0.300114 -0.174379
14.74848 5.52615 15.12003 -0.322457 -0.084221 -0.709373
13.30474 6.96901 0.07037 -0.039656 -0.169954 -0.296449
12.72179 6.80794 15.81608 -0.410967 0.218122 -0.167178
13.17251 5.43322 15.20448 0.326585 0.666629 0.878228
16.64839 5.33838 17.07660 -0.314882 0.295943 0.121967
15.85398 6.33562 2.14583 -0.223249 -0.342579 -0.325512
13.15688 5.26258 13.67357 0.727277 -0.023412 0.106281
13.37949 3.78205 13.39812 0.159499 0.103660 -0.291919
14.65192 3.00376 13.41949 -0.107162 0.179831 0.216490
14.52315 1.75447 14.21538 0.132692 0.011336 0.158378
12.20911 3.05036 13.35848 -0.169311 -0.253228 0.514291
12.10760 1.71883 13.76465 -0.182991 0.154308 -0.089195
13.25360 1.10349 14.31052 -0.032208 -0.134262 -0.311491
15.46200 0.88623 14.74891 -0.048700 -0.325551 0.027252
13.45593 17.02521 14.86385 0.059509 -0.166218 0.156236
15.44552 15.59692 15.28642 0.061666 0.041360 -0.062990
16.78905 15.44645 15.65818 -0.033279 0.013419 -0.178815
0.31003 14.29645 15.26904 -0.035810 0.143255 0.170485
14.77330 14.43829 14.88170 -0.123825 0.133360 -0.122030
15.45186 13.28609 14.50183 0.235265 0.110401 0.068403
16.85751 13.27594 14.54581 0.060710 -0.089214 0.102792
1.14518 11.82379 12.94297 0.283635 -0.003055 0.247889
2.55656 11.79073 12.94734 0.006466 -0.058690 -0.043824
3.25681 11.06535 11.98804 -0.059115 0.078646 0.047509
0.50176 11.13399 11.90078 -0.060755 0.011378 0.131333
1.19880 10.35057 10.99731 -0.044301 0.035046 0.010732
2.61990 10.30201 10.95493 -0.219560 0.078076 0.099775
3.27890 9.73259 9.82983 0.079667 -0.064162 -0.000915
6.39763 12.97577 9.20291 0.150039 -0.166669 0.042925
7.11456 12.73463 10.28241 -0.165289 0.073837 0.030603
5.78273 14.31388 8.94636 -0.001951 0.153170 0.145226
6.84726 15.35648 8.64799 0.001027 0.061072 -0.418700
7.76670 15.75821 9.74001 0.150966 0.024606 0.271573
8.48191 0.61432 8.70578 -0.027013 -0.093442 -0.182820
7.61890 0.72633 7.60140 -0.015117 0.041775 0.025384
6.95419 1.92860 7.33112 0.013087 -0.079558 -0.019122
8.93432 1.80280 9.27171 0.269281 0.119925 0.107087
8.29499 3.01367 8.99194 -0.137007 0.081610 -0.147934
2.56977 9.20137 8.61445 -0.161120 -0.027998 0.089476
4.74553 9.76652 9.61276 0.049688 0.031201 -0.084033
7.21696 3.05718 8.10273 0.228365 -0.027186 0.170148
14.83668 8.86778 9.62175 0.040415 -0.159005 0.000450
14.20642 10.04150 10.01659 -0.047543 0.009724 -0.027131
13.40512 10.78918 9.16941 0.033124 -0.065445 -0.003942
14.60359 8.34255 8.36271 -0.065725 0.158651 -0.130220
13.73863 9.05224 7.50758 0.128328 0.023248 -0.070463
13.18583 10.28761 7.87648 -0.037065 -0.011075 -0.062252
14.58471 10.33170 11.40272 0.012331 -0.088693 -0.102144
15.70853 8.40716 10.74336 -0.203105 0.136183 -0.143498
12.32329 11.09675 6.90645 0.010421 -0.035762 0.012685
12.80685 12.49866 6.58135 -0.074464 -0.003342 0.035047
12.05494 13.62658 6.87698 -0.052466 -0.074212 0.047402
12.56463 14.92060 6.57060 0.085590 -0.039084 0.013034
14.08973 12.61565 5.97177 -0.062886 0.006850 0.038026
14.64055 13.85355 5.76530 0.053460 0.093237 -0.058297
13.92530 15.00501 6.10864 -0.166724 0.102516 0.023711
12.11667 16.24511 6.69639 -0.158626 0.029941 0.032004
14.29167 16.34172 6.08882 0.030848 -0.043998 -0.004933
13.18887 1.34019 6.39924 -0.051242 -0.036102 0.075285
14.35014 2.02114 6.00976 0.016380 -0.024856 0.100025
14.38690 3.40118 6.01734 -0.026565 0.033297 0.038386
12.07897 2.09004 6.80306 -0.022246 -0.012381 0.046523
12.11088 3.48499 6.80264 0.024532 -0.005950 0.033650
13.26977 4.14791 6.38203 -0.069276 0.036391 0.075003
12.32050 6.27215 5.87478 -0.018534 0.019616 0.075147
12.33004 6.87906 4.62597 -0.023939 -0.013990 0.081957
11.14639 7.44571 4.14452 -0.018708 0.021695 0.028755
11.23740 6.44685 6.73038 -0.009152 0.047625 0.039459
10.09620 7.07420 6.25385 -0.040408 0.002228 0.045302
9.97674 7.45901 4.90923 -0.058301 -0.061890 0.003398
8.61132 7.87852 4.35955 -0.029772 0.112877 -0.135314
7.55242 6.80951 4.57266 0.050104 0.074349 -0.040065
6.39408 6.68044 3.79162 -0.015419 -0.200502 0.294980
7.48791 5.82373 5.64956 -0.006224 0.005024 0.070386
6.31961 5.10856 5.53542 -0.019857 0.170167 -0.241238
5.65621 5.62867 4.38178 -0.035068 -0.007451 -0.089673
3.57624 5.43815 3.09654 -0.201155 -0.111334 -0.112484
3.21760 4.57976 2.05788 -0.086353 0.012421 0.042776
1.96481 4.67929 1.45351 -0.027724 0.063406 0.102794
2.71729 6.47445 3.47938 0.214705 -0.153016 -0.019988
1.48180 6.57681 2.85477 0.140702 -0.109777 0.092546
8.66467 8.23199 2.85374 0.066761 -0.001686 0.078008
8.20403 9.13428 5.16683 -0.040348 -0.064151 -0.018504
1.05293 5.66634 1.86487 -0.156657 -0.023562 0.138312
11.20196 1.96702 16.71520 0.777896 0.770728 -0.677850
10.49536 2.98216 16.02248 0.306023 0.404995 -0.541188
11.06584 4.17944 15.62439 -0.583409 -0.186031 0.021017
12.54145 2.17454 17.00716 0.091119 0.333009 -0.163794
13.15635 3.30233 16.47476 0.442471 0.140087 0.345940
12.45680 4.29356 15.80978 0.278922 -0.380248 0.270621
9.08773 2.66562 16.05365 -0.442902 0.658089 -0.425249
10.25678 1.12216 0.11433 0.008619 -1.478689 0.714089
14.34052 6.23836 13.61911 0.262691 -0.240843 0.410580
13.73984 7.62696 13.70418 -0.342627 0.036600 -0.057733
13.52042 7.96345 15.11181 -0.026538 -0.023537 -0.301133
12.95532 9.29200 15.36721 0.041548 -0.176498 -0.029497
12.93291 8.29382 12.75175 0.064222 0.014171 -0.019796
12.26338 9.48567 13.06599 -0.259857 -0.002736 -0.317891
12.36326 10.09090 14.34174 0.100904 -0.206677 0.164503
13.07723 10.04777 16.48424 -0.171985 0.065726 0.180685
12.15121 11.36446 14.91254 -0.115959 0.155105 -0.115885
12.86728 12.39237 17.10172 0.060551 -0.102512 0.208306
13.70403 12.17061 1.03928 0.042983 -0.116755 0.067043
14.23150 13.22526 1.75660 0.018117 0.139901 -0.049637
12.40168 13.68776 16.89885 -0.176328 -0.090557 -0.233187
12.93069 14.75576 0.43870 0.086235 0.065214 -0.032368
13.96683 14.52745 1.34200 0.003298 0.100409 0.233808
14.22167 16.76805 1.96126 0.032592 -0.047838 -0.235932
13.94282 0.35869 0.83664 0.042752 0.083035 0.210124
13.11082 1.47121 0.96635 0.198984 -0.104509 0.413673
13.82613 0.02572 3.19795 -0.168617 -0.116026 0.321134
13.03987 1.16101 3.31316 0.117171 -0.153229 0.153161
12.64281 1.91862 2.22865 -0.329855 0.024910 -0.201125
11.81148 3.19902 2.48646 0.309881 0.719061 -0.214151
12.61598 4.44062 2.07296 -0.124392 -0.047387 0.347127
14.11281 4.55427 2.22490 0.326334 -0.365002 -1.103123
12.06531 5.63361 1.81144 -0.269860 -0.167405 0.077551
13.03639 6.71714 1.59279 -0.161986 -0.068418 -0.454388
14.46179 5.97079 1.65412 0.161947 0.029109 0.361579
16.37702 8.82154 16.02636 0.068216 0.058212 -0.260994
15.91981 10.05570 15.45352 0.033940 0.005346 -0.109839
15.59933 10.12124 14.12647 0.052029 -0.023903 0.097069
16.87801 7.88266 15.02316 0.067683 0.086362 -0.034643
16.67224 8.01170 13.66447 -0.030691 -0.002480 -0.017486
11.58846 3.39262 3.97709 -0.182736 -0.046467 0.015793
10.40020 3.28509 1.91133 -0.325646 0.269460 0.074534
15.85397 9.08019 13.20110 -0.046989 -0.067886 -0.091208
3.46710 15.93509 16.41204 0.116306 0.056151 -0.059054
4.78083 16.16852 16.75146 0.535236 0.436614 -0.327696
5.69623 16.81420 15.96625 -0.618877 -0.132307 0.422621
3.06626 16.37055 15.12152 0.156583 -0.018121 0.173311
4.02616 16.92648 14.25337 0.009888 0.214881 -0.126357
5.37111 17.12612 14.66547 0.039614 -0.106829 -0.057793
5.18227 15.48738 0.77060 0.155938 -0.265451 0.260747
2.90954 15.25895 0.45760 -1.748561 -0.411495 0.698219
6.60946 0.37483 14.02252 0.129798 -0.172620 -0.136634
7.80687 16.81386 14.04481 0.024408 0.111303 -0.059837
8.97895 0.22942 13.45576 0.103231 -0.440646 -0.064490
10.00766 16.56608 12.95006 -0.016383 0.007031 -0.161716
7.94392 15.34988 14.45427 -0.091117 -0.042341 -0.226653
9.18928 14.51470 14.19525 1.187711 1.832060 0.055184
10.10172 15.14622 13.23485 -0.306789 -0.057417 -0.154785
11.04903 16.84890 12.04234 -0.219105 0.181467 0.241949
11.16551 14.65409 12.56078 -0.077705 -0.211838 -0.069984
13.19990 15.69034 11.80282 0.135814 0.077304 -0.291486
13.91063 14.49675 11.77636 0.082914 -0.286158 0.135851
15.28384 14.50703 12.02811 -0.155708 -0.132097 -0.319996
13.88891 16.89363 11.92060 0.034768 0.252446 0.175284
15.23545 16.88280 12.22111 0.229164 -0.379319 -0.248279
15.96329 15.68941 12.30533 0.155270 0.287148 -0.162206
0.93383 0.26429 9.07376 0.242052 -0.495013 -0.015161
0.84972 16.86896 7.65182 0.616247 -0.060319 -0.241517
0.61908 0.77784 6.68402 -0.118962 0.042656 -0.085619
1.67211 1.57670 9.11306 -0.356055 0.058034 -0.037722
1.81936 2.36336 8.02203 -0.156294 0.024693 0.055933
1.19698 2.01328 6.75773 0.007336 -0.228886 -0.321858
1.45060 2.81159 5.45383 0.065694 0.049675 -0.017087
2.17750 1.80852 4.57414 -0.753850 0.104563 -0.030445
3.51839 1.77572 4.21380 0.075258 -0.033410 -0.024774
1.51639 0.64573 4.00237 0.007550 0.552751 0.275788
2.45719 17.03756 3.38138 0.510031 0.335351 -0.404320
3.68278 0.57932 3.49741 -0.323988 -0.001603 -0.281227
5.81878 0.79303 2.41303 0.184011 0.197526 0.092845
5.59532 1.55818 1.25573 0.010219 0.101916 0.180219
6.66501 1.82554 0.40563 0.270393 -0.093015 0.435125
7.12189 0.52866 2.84319 0.038516 0.108521 0.347420
8.17229 0.79002 2.00647 -0.030664 0.001462 0.017223
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16.31337 8.59745 0.09928 0.094580 -0.047965 0.087017
6.35111 15.29818 1.10742 -0.179669 0.141505 0.055585
1.71943 15.04127 0.75000 1.614561 0.281545 -0.352848
1.51580 16.55064 10.03026 0.113524 0.187174 -0.302198
4.86455 0.06554 3.06434 0.061522 0.077416 0.084823
3.23216 11.88628 16.12386 0.171263 0.280646 -0.044049
1.76775 7.87295 0.66493 -0.521525 -0.818592 0.761260
14.53245 3.17887 8.78059 -0.126381 -0.039774 0.117671
4.98996 12.06765 6.04445 0.062887 0.096247 0.281177
8.12297 1.20876 11.56762 -1.927002 -1.201645 -0.590578
3.98014 0.78566 9.66595 -0.466010 0.147180 -0.235207
9.24941 13.96158 6.48712 0.133816 0.068404 0.250901
16.56066 12.67704 4.00547 -0.074252 -0.036470 0.335795
9.99135 6.67234 15.51779 -0.001492 0.065969 0.071693
12.02617 5.70841 13.01561 -0.278604 -0.001960 -0.087667
12.20105 10.37118 5.71950 -0.039402 0.097439 0.000797
11.03121 11.13896 7.44773 -0.048623 0.029407 0.021750
15.18808 6.01082 12.54269 -0.052571 0.044596 -0.081217
14.91362 2.60788 12.00598 0.182233 -0.033539 -0.263742
4.86362 14.50414 12.56000 -0.144138 -0.013667 -0.057380
6.55262 1.67420 13.59438 0.349636 -0.242197 0.104899
4.29136 7.71244 11.34751 -0.062038 -0.035435 0.027741
5.66511 9.34878 12.10904 -0.114273 0.062947 -0.062272
6.39075 11.60760 12.38899 -0.019608 -0.384295 -0.290118
8.54655 12.08710 12.28265 -0.035508 0.155510 0.504602
14.81422 16.87488 15.11904 -0.101168 -0.136490 0.104343
16.88533 5.76168 1.31549 0.030892 -0.178085 -0.245539
13.17704 17.08693 6.38951 -0.063599 -0.004090 0.032667
15.42418 9.26899 11.85001 0.089028 0.007245 0.202894
12.60192 11.32125 16.21018 -0.055850 0.032616 0.031908
9.00104 1.53920 17.01947 -0.540813 -0.085184 -0.053302
11.78126 15.69390 11.84389 -0.034031 0.218011 0.163699
4.02326 14.96952 1.34666 0.014286 0.086457 -0.248150
10.09550 5.37759 11.03445 -0.097647 0.090642 0.019612
2.07688 10.11841 17.14716 -0.031321 0.081714 0.214497
8.78003 12.63213 1.09672 0.101484 0.374434 -0.150556
5.89113 1.19774 10.92922 -0.239988 0.395809 -0.278177
-----------------------------------------------------------------------------------
total drift: 0.192029 0.251500 -0.080381
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -3214.2101923104 eV
energy without entropy= -3214.1389680143 energy(sigma->0) = -3214.17458016
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
--------------------------------------------------------------------------------------
309.446 0.000 -2.236 0.001 0.905 -0.001
-2.236 -0.001 311.968 0.000 -1.233 -0.001
0.905 0.001 -1.233 0.001 304.325 0.000
--------------------------------------------------------------------------------------
sumrule: sum of plasma frequencies squared should yield (valence only): 407.313
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
0.22731 5.86682 2.89571 3.96959 1.51066 -0.93449 -1.77757
0.45462 1.50554 1.10763 1.21845 0.46164 -0.29754 -0.59744
0.68194 1.06310 0.58059 0.67476 0.23814 -0.00312 -0.39561
0.90925 0.94391 0.52083 0.63181 -0.20781 0.21144 -0.20532
1.13656 1.03456 0.70415 0.52493 -0.39896 0.27131 -0.33518
1.36387 0.95144 0.51359 0.56650 -0.18221 0.11060 -0.10409
1.59118 1.09517 0.76077 0.77554 -0.23801 0.11160 -0.17512
1.81850 1.08183 1.00668 1.42308 -0.29303 0.05768 -0.04988
2.04581 0.94960 1.15549 1.38177 -0.31715 0.23705 -0.13861
2.27312 0.99859 0.89312 1.57100 -0.25783 -0.04811 -0.11888
2.50043 1.33614 0.96353 1.51358 -0.18920 -0.06605 -0.17005
2.72774 1.45896 1.41730 1.06883 -0.13293 0.04320 -0.23724
2.95506 1.67857 1.81562 1.20497 -0.43784 0.13017 -0.37543
3.18237 1.92643 1.45742 1.30746 -0.40222 0.10273 -0.39393
3.40968 1.70625 1.77220 1.69670 -0.20452 0.09812 -0.30040
3.63699 1.71975 1.95375 2.04900 -0.07250 0.01176 0.18205
3.86431 2.10023 2.26226 1.58883 -0.42339 -0.00572 0.18260
4.09162 1.84008 2.30624 1.47868 -0.36596 -0.10204 0.14158
4.31893 2.05376 2.26107 1.72394 -0.37253 -0.08457 0.02158
4.54624 2.17921 2.46248 2.22138 -0.35247 -0.15936 0.00538
4.77355 2.25834 2.59429 2.35975 -0.35210 -0.14712 0.09228
5.00087 2.42338 2.56092 2.26996 -0.35404 -0.32408 0.15229
5.22818 2.05301 2.29149 1.87323 -0.22134 -0.28360 0.18776
5.45549 1.74502 1.87197 1.38580 -0.00725 -0.08952 0.17529
5.68280 1.38944 1.58527 1.17104 0.03797 -0.07754 0.07645
5.91011 1.24656 1.36789 1.11721 0.03326 -0.08552 0.10493
6.13743 1.11026 1.26365 1.04628 0.03453 -0.10477 0.08442
6.36474 1.00259 1.23071 0.94545 0.01014 -0.09001 0.01530
6.59205 1.00683 1.17126 0.90615 0.00481 -0.08832 -0.01285
6.81936 0.97569 1.09983 0.87751 0.01922 -0.09241 -0.04009
7.04667 0.94976 1.05060 0.86265 0.03027 -0.11931 -0.04890
7.27399 0.97191 0.99123 0.88469 0.02406 -0.07539 -0.03309
7.50130 0.98192 1.01772 0.89791 0.00936 -0.05837 -0.02759
7.72861 0.99915 1.05754 0.93318 -0.00786 -0.03423 -0.02110
7.95592 1.01096 0.99476 0.97696 0.00638 -0.02270 -0.00375
8.18323 1.04577 1.00966 1.02155 0.00557 -0.00763 -0.01399
8.41055 1.07085 1.06613 1.08815 0.00397 -0.01157 -0.00389
8.63786 1.10710 1.12934 1.18948 0.00131 -0.03209 0.02204
8.86517 1.19188 1.19293 1.28612 0.01283 -0.05007 0.01793
9.09248 1.27293 1.26634 1.37403 0.02413 -0.05127 0.00883
9.31980 1.35373 1.35449 1.44755 0.02711 -0.05310 0.00321
9.54711 1.45533 1.45294 1.53832 0.02335 -0.02716 -0.00144
9.77442 1.54580 1.58378 1.63503 0.02791 0.00070 -0.00367
10.00173 1.67406 1.73484 1.72719 0.04317 -0.00006 0.02322
10.22904 1.78844 1.86596 1.86295 0.04882 -0.00889 0.03687
10.45636 1.93345 1.97873 1.98627 0.04074 -0.01572 0.04294
10.68367 2.06235 2.09766 2.10795 0.03493 -0.02554 0.04596
10.91098 2.18297 2.23317 2.22186 0.04643 -0.01438 0.02612
11.13829 2.31554 2.39661 2.29563 0.03254 -0.00082 0.03938
11.36560 2.44181 2.54281 2.34201 0.01972 -0.00895 0.03423
11.59292 2.52933 2.62675 2.38346 0.02878 -0.01032 0.05171
11.82023 2.60167 2.67340 2.43814 0.01060 0.00033 0.04119
12.04754 2.63483 2.69400 2.51203 -0.00190 -0.00626 0.06620
12.27485 2.66458 2.69145 2.55722 -0.00004 -0.00260 0.08509
12.50216 2.70415 2.68581 2.59296 -0.00249 0.00209 0.07509
12.72948 2.64892 2.69119 2.61835 0.00241 0.00829 0.06807
12.95679 2.61512 2.70517 2.62798 0.01795 0.02032 0.05417
13.18410 2.61643 2.70871 2.65080 0.02949 0.02444 0.02619
13.41141 2.59891 2.68486 2.65104 0.02877 0.03029 0.01239
13.63872 2.63728 2.66213 2.67649 0.02233 0.02660 0.01577
13.86604 2.60222 2.59725 2.66985 0.01184 0.03983 0.02415
14.09335 2.52835 2.54545 2.57724 -0.01696 0.05222 0.01916
14.32066 2.47373 2.49072 2.45738 -0.01581 0.03859 0.00617
14.54797 2.37913 2.38688 2.32137 -0.02222 0.03694 0.03416
14.77529 2.29093 2.28153 2.19467 -0.01608 0.03324 0.03551
15.00260 2.19102 2.17008 2.07244 -0.02383 0.02163 0.02468
15.22991 2.09675 2.09701 1.97714 -0.04198 0.00370 0.02011
15.45722 2.00837 2.01159 1.88620 -0.04630 -0.01249 0.01896
15.68453 1.90949 1.92293 1.79558 -0.05030 -0.01394 0.00694
15.91185 1.82141 1.85097 1.71480 -0.04681 -0.01380 0.00316
16.13916 1.73978 1.77464 1.62830 -0.03429 -0.01516 -0.00112
16.36647 1.65962 1.70399 1.54040 -0.02736 -0.01467 0.00209
16.59378 1.58994 1.62303 1.46649 -0.02655 -0.01735 -0.00317
16.82109 1.51159 1.55111 1.39858 -0.02978 -0.00987 -0.00336
17.04841 1.44112 1.48787 1.34372 -0.04091 -0.00641 -0.00556
17.27572 1.37825 1.43053 1.29148 -0.03954 -0.01210 -0.00187
17.50303 1.30614 1.36975 1.22893 -0.03830 -0.01863 0.00315
17.73034 1.24496 1.29819 1.17105 -0.03484 -0.01923 0.00500
17.95765 1.19321 1.22823 1.12262 -0.02917 -0.01978 0.00703
18.18497 1.13988 1.16590 1.07262 -0.02653 -0.02175 0.00294
18.41228 1.08677 1.10203 1.02759 -0.02357 -0.02324 0.00211
18.63959 1.04422 1.05053 0.97921 -0.02285 -0.02049 -0.00002
18.86690 0.99396 1.00401 0.93623 -0.01829 -0.01956 -0.00470
19.09421 0.94863 0.96511 0.90092 -0.01917 -0.01881 -0.00647
19.32153 0.90582 0.92468 0.86452 -0.01698 -0.01831 -0.00654
19.54884 0.86531 0.88252 0.82575 -0.01545 -0.01720 -0.00846
19.77615 0.82967 0.83900 0.79418 -0.01317 -0.01581 -0.00762
20.00346 0.79777 0.80254 0.76392 -0.00988 -0.01546 -0.00700
20.23077 0.76603 0.76921 0.73535 -0.01191 -0.01276 -0.00647
20.45809 0.73508 0.73855 0.70818 -0.00924 -0.00943 -0.00476
20.68540 0.70583 0.70935 0.68609 -0.01018 -0.00953 -0.00338
20.91271 0.68097 0.68308 0.66103 -0.00743 -0.01208 -0.00231
21.14002 0.65721 0.65554 0.63915 -0.00443 -0.01039 -0.00168
21.36734 0.63720 0.63271 0.62035 -0.00186 -0.00924 -0.00004
21.59465 0.61690 0.60308 0.60214 0.00121 -0.00796 -0.00062
21.82196 0.59713 0.58152 0.58139 0.00228 -0.00709 -0.00153
22.04927 0.57688 0.56324 0.56231 0.00241 -0.00613 -0.00054
22.27658 0.55934 0.54788 0.54590 0.00366 -0.00331 -0.00078
22.50390 0.54346 0.53424 0.53133 0.00532 -0.00135 -0.00094
22.73121 0.52442 0.51641 0.52007 0.00542 -0.00096 -0.00217
22.95852 0.51112 0.50023 0.51029 0.00574 0.00070 -0.00084
23.18583 0.49696 0.48485 0.49931 0.00542 -0.00072 -0.00105
23.41314 0.48431 0.46851 0.49018 0.00522 -0.00052 -0.00089
23.64046 0.47225 0.45453 0.48000 0.00332 0.00021 -0.00217
23.86777 0.45888 0.44314 0.46624 0.00082 0.00256 -0.00289
24.09508 0.44534 0.43134 0.45296 0.00132 0.00371 -0.00321
24.32239 0.43530 0.42269 0.44186 0.00111 0.00661 -0.00527
24.54970 0.42450 0.41083 0.43268 0.00178 0.00647 -0.00462
24.77702 0.41258 0.39973 0.42341 0.00243 0.00611 -0.00454
25.00433 0.40260 0.38800 0.41486 0.00237 0.00525 -0.00532
25.23164 0.39036 0.37859 0.40591 0.00230 0.00611 -0.00401
25.45895 0.38068 0.36861 0.39535 0.00377 0.00671 -0.00426
25.68626 0.36897 0.35697 0.38443 0.00360 0.00642 -0.00400
25.91358 0.35830 0.34818 0.37565 0.00283 0.00514 -0.00506
26.14089 0.34968 0.33892 0.36624 0.00375 0.00586 -0.00438
26.36820 0.34153 0.32902 0.35800 0.00420 0.00624 -0.00227
26.59551 0.33283 0.31921 0.34895 0.00500 0.00631 -0.00228
26.82283 0.32498 0.30943 0.34179 0.00638 0.00499 -0.00219
27.05014 0.31654 0.30055 0.33367 0.00786 0.00587 -0.00156
27.27745 0.30812 0.29294 0.32596 0.00832 0.00652 -0.00115
27.50476 0.30116 0.28663 0.31934 0.00770 0.00649 -0.00010
27.73207 0.29292 0.27981 0.31219 0.00799 0.00674 -0.00008
27.95939 0.28585 0.27224 0.30452 0.00824 0.00680 -0.00034
28.18670 0.27931 0.26672 0.29690 0.00883 0.00731 -0.00021
28.41401 0.27325 0.26045 0.28867 0.00895 0.00685 -0.00131
28.64132 0.26798 0.25426 0.28172 0.00978 0.00608 -0.00191
28.86863 0.26134 0.24862 0.27522 0.01008 0.00560 -0.00212
29.09595 0.25553 0.24338 0.26941 0.00972 0.00638 -0.00182
29.32326 0.24832 0.23772 0.26290 0.00911 0.00576 -0.00136
29.55057 0.24194 0.23236 0.25681 0.00921 0.00482 -0.00125
29.77788 0.23547 0.22737 0.25100 0.00916 0.00414 -0.00087
30.00519 0.22953 0.22246 0.24564 0.00841 0.00450 -0.00120
30.23251 0.22401 0.21782 0.23980 0.00779 0.00520 -0.00066
30.45982 0.21960 0.21182 0.23400 0.00736 0.00544 -0.00079
30.68713 0.21276 0.20663 0.22850 0.00716 0.00542 -0.00079
30.91444 0.20807 0.20138 0.22158 0.00701 0.00529 -0.00044
31.14175 0.20243 0.19565 0.21608 0.00705 0.00502 -0.00062
31.36907 0.19723 0.18976 0.21058 0.00719 0.00495 -0.00117
31.59638 0.19113 0.18324 0.20359 0.00581 0.00477 -0.00178
31.82369 0.18449 0.17667 0.19694 0.00513 0.00452 -0.00170
32.05100 0.17876 0.17087 0.19024 0.00541 0.00400 -0.00221
32.27832 0.17293 0.16537 0.18482 0.00522 0.00426 -0.00211
32.50563 0.16633 0.15999 0.17811 0.00485 0.00432 -0.00230
32.73294 0.16106 0.15414 0.17230 0.00433 0.00347 -0.00187
32.96025 0.15447 0.14740 0.16525 0.00416 0.00312 -0.00101
33.18756 0.14802 0.14107 0.15778 0.00425 0.00320 -0.00053
33.41488 0.14212 0.13422 0.15090 0.00389 0.00265 -0.00068
33.64219 0.13569 0.12827 0.14446 0.00331 0.00219 -0.00072
33.86950 0.12972 0.12280 0.13775 0.00335 0.00160 -0.00091
34.09681 0.12360 0.11797 0.13150 0.00325 0.00163 -0.00134
34.32412 0.11766 0.11212 0.12502 0.00272 0.00163 -0.00120
34.55144 0.11166 0.10689 0.11837 0.00236 0.00131 -0.00160
34.77875 0.10619 0.10119 0.11176 0.00199 0.00123 -0.00174
35.00606 0.10033 0.09603 0.10501 0.00178 0.00137 -0.00150
35.23337 0.09492 0.09098 0.09835 0.00143 0.00122 -0.00128
35.46068 0.08923 0.08608 0.09197 0.00123 0.00123 -0.00131
35.68800 0.08380 0.08174 0.08626 0.00095 0.00136 -0.00131
35.91531 0.07832 0.07700 0.08085 0.00083 0.00091 -0.00134
36.14262 0.07394 0.07266 0.07613 0.00068 0.00099 -0.00099
36.36993 0.06925 0.06861 0.07171 0.00059 0.00095 -0.00073
36.59724 0.06521 0.06452 0.06763 0.00041 0.00080 -0.00046
36.82456 0.06191 0.06103 0.06350 0.00022 0.00080 -0.00028
37.05187 0.05883 0.05775 0.05999 -0.00007 0.00066 -0.00041
37.27918 0.05617 0.05506 0.05761 -0.00025 0.00082 -0.00036
37.50649 0.05362 0.05260 0.05475 -0.00032 0.00083 -0.00025
37.73380 0.05119 0.05021 0.05201 -0.00051 0.00077 -0.00016
37.96112 0.04905 0.04819 0.04962 -0.00069 0.00068 -0.00036
38.18843 0.04689 0.04617 0.04750 -0.00079 0.00078 -0.00041
38.41574 0.04496 0.04392 0.04519 -0.00096 0.00088 -0.00022
38.64305 0.04297 0.04242 0.04295 -0.00097 0.00080 -0.00029
38.87037 0.04114 0.04060 0.04097 -0.00103 0.00048 -0.00013
39.09768 0.03949 0.03916 0.03909 -0.00071 0.00038 -0.00008
39.32499 0.03787 0.03747 0.03718 -0.00066 0.00046 0.00003
39.55230 0.03614 0.03568 0.03525 -0.00063 0.00025 0.00003
39.77961 0.03433 0.03421 0.03314 -0.00047 0.00022 -0.00003
40.00693 0.03284 0.03277 0.03156 -0.00033 -0.00000 -0.00009
40.23424 0.03133 0.03096 0.03012 -0.00035 -0.00000 0.00003
40.46155 0.02964 0.02936 0.02854 -0.00034 0.00014 0.00009
40.68886 0.02807 0.02783 0.02694 -0.00040 0.00013 0.00016
40.91617 0.02661 0.02656 0.02550 -0.00040 0.00002 0.00019
41.14349 0.02542 0.02516 0.02421 -0.00061 -0.00018 0.00014
41.37080 0.02410 0.02388 0.02304 -0.00058 -0.00005 0.00023
41.59811 0.02291 0.02281 0.02190 -0.00049 0.00002 0.00021
41.82542 0.02186 0.02179 0.02077 -0.00058 0.00002 0.00025
42.05273 0.02056 0.02062 0.01967 -0.00054 0.00005 0.00020
42.28005 0.01936 0.01974 0.01854 -0.00051 -0.00002 0.00016
42.50736 0.01831 0.01889 0.01765 -0.00044 -0.00004 0.00013
42.73467 0.01753 0.01808 0.01682 -0.00039 -0.00009 0.00016
42.96198 0.01669 0.01716 0.01606 -0.00035 -0.00015 0.00016
43.18929 0.01575 0.01627 0.01514 -0.00029 -0.00018 0.00018
43.41661 0.01493 0.01529 0.01421 -0.00021 -0.00016 0.00017
43.64392 0.01394 0.01416 0.01326 -0.00014 -0.00012 0.00012
43.87123 0.01306 0.01300 0.01227 -0.00010 -0.00004 0.00016
44.09854 0.01199 0.01196 0.01127 -0.00018 -0.00000 0.00025
44.32586 0.01093 0.01105 0.01045 -0.00018 -0.00003 0.00021
44.55317 0.00989 0.01023 0.00963 -0.00014 -0.00005 0.00017
44.78048 0.00924 0.00952 0.00896 -0.00009 0.00002 0.00019
45.00779 0.00861 0.00887 0.00847 -0.00008 0.00006 0.00015
45.23510 0.00808 0.00827 0.00794 -0.00013 -0.00004 0.00012
45.46242 0.00756 0.00774 0.00751 -0.00009 -0.00001 0.00011
45.68973 0.00713 0.00724 0.00707 -0.00003 -0.00001 0.00001
45.91704 0.00662 0.00683 0.00670 -0.00003 0.00004 0.00001
46.14435 0.00629 0.00641 0.00635 -0.00003 0.00011 -0.00001
46.37166 0.00586 0.00607 0.00594 -0.00002 0.00010 -0.00005
46.59898 0.00551 0.00567 0.00556 -0.00003 0.00013 -0.00004
46.82629 0.00517 0.00532 0.00523 -0.00003 0.00014 -0.00002
47.05360 0.00490 0.00502 0.00490 -0.00006 0.00016 0.00000
47.28091 0.00458 0.00473 0.00459 -0.00003 0.00013 -0.00000
47.50822 0.00437 0.00445 0.00439 -0.00005 0.00013 -0.00003
47.73554 0.00424 0.00420 0.00417 -0.00007 0.00012 0.00001
47.96285 0.00407 0.00408 0.00395 -0.00006 0.00007 0.00002
48.19016 0.00399 0.00394 0.00382 -0.00005 0.00005 0.00002
48.41747 0.00385 0.00382 0.00372 -0.00002 0.00003 0.00004
48.64478 0.00376 0.00370 0.00361 -0.00005 0.00002 0.00008
48.87210 0.00361 0.00359 0.00353 -0.00005 0.00003 0.00004
49.09941 0.00354 0.00346 0.00344 -0.00002 -0.00001 0.00004
49.32672 0.00346 0.00341 0.00337 0.00001 -0.00003 0.00005
49.55403 0.00332 0.00334 0.00332 -0.00002 -0.00003 0.00007
49.78135 0.00320 0.00325 0.00319 -0.00004 -0.00003 0.00008
50.00866 0.00309 0.00315 0.00312 -0.00006 -0.00002 0.00008
50.23597 0.00301 0.00303 0.00306 -0.00002 -0.00003 0.00009
50.46328 0.00283 0.00282 0.00288 -0.00004 -0.00002 0.00011
50.69059 0.00267 0.00264 0.00274 -0.00003 -0.00003 0.00012
50.91791 0.00255 0.00255 0.00261 -0.00003 -0.00004 0.00008
51.14522 0.00249 0.00242 0.00249 -0.00000 -0.00006 0.00007
51.37253 0.00240 0.00231 0.00239 -0.00000 -0.00004 0.00005
51.59984 0.00221 0.00215 0.00220 0.00002 -0.00004 0.00004
51.82715 0.00201 0.00199 0.00200 0.00002 -0.00003 0.00003
52.05447 0.00180 0.00183 0.00181 0.00003 -0.00003 0.00004
52.28178 0.00165 0.00168 0.00165 0.00001 -0.00002 0.00006
52.50909 0.00151 0.00152 0.00149 -0.00000 -0.00001 0.00004
52.73640 0.00138 0.00142 0.00134 -0.00001 -0.00002 0.00002
52.96371 0.00126 0.00128 0.00123 -0.00001 -0.00001 0.00001
53.19103 0.00119 0.00123 0.00118 -0.00001 -0.00003 0.00002
53.41834 0.00111 0.00115 0.00112 -0.00000 -0.00001 0.00002
53.64565 0.00105 0.00110 0.00107 -0.00001 -0.00002 0.00002
53.87296 0.00100 0.00104 0.00105 -0.00001 -0.00002 0.00002
54.10027 0.00096 0.00100 0.00101 -0.00001 -0.00001 0.00003
54.32759 0.00093 0.00097 0.00096 -0.00001 -0.00001 0.00004
54.55490 0.00092 0.00093 0.00093 -0.00002 -0.00001 0.00004
54.78221 0.00088 0.00089 0.00090 -0.00002 -0.00000 0.00005
55.00952 0.00082 0.00083 0.00083 -0.00002 0.00001 0.00004
55.23684 0.00076 0.00077 0.00076 -0.00003 0.00001 0.00003
55.46415 0.00069 0.00070 0.00070 -0.00003 0.00001 0.00003
55.69146 0.00065 0.00065 0.00065 -0.00002 0.00001 0.00002
55.91877 0.00062 0.00062 0.00062 -0.00001 0.00001 0.00001
56.14608 0.00058 0.00059 0.00058 -0.00001 0.00000 0.00001
56.37340 0.00054 0.00055 0.00054 -0.00001 0.00000 0.00000
56.60071 0.00051 0.00051 0.00051 -0.00001 0.00000 0.00000
56.82802 0.00048 0.00048 0.00048 -0.00000 0.00000 0.00000
57.05533 0.00046 0.00047 0.00046 -0.00000 0.00000 0.00000
57.28264 0.00045 0.00046 0.00045 -0.00000 0.00000 0.00000
57.50996 0.00045 0.00045 0.00044 -0.00000 -0.00000 0.00000
57.73727 0.00044 0.00044 0.00043 -0.00000 -0.00000 0.00000
57.96458 0.00043 0.00043 0.00043 -0.00000 -0.00000 0.00000
58.19189 0.00042 0.00042 0.00042 -0.00000 -0.00000 0.00000
58.41920 0.00042 0.00042 0.00041 -0.00000 -0.00000 0.00000
58.64652 0.00041 0.00041 0.00041 -0.00000 -0.00000 0.00000
58.87383 0.00040 0.00041 0.00040 -0.00000 -0.00000 0.00000
59.10114 0.00040 0.00040 0.00039 -0.00000 -0.00000 0.00000
59.32845 0.00039 0.00039 0.00039 -0.00000 -0.00000 0.00000
59.55576 0.00039 0.00039 0.00038 -0.00000 -0.00000 0.00000
59.78308 0.00038 0.00038 0.00038 -0.00000 -0.00000 0.00000
60.01039 0.00037 0.00038 0.00037 -0.00000 -0.00000 0.00000
60.23770 0.00037 0.00037 0.00037 -0.00000 -0.00000 0.00000
60.46501 0.00036 0.00037 0.00036 -0.00000 -0.00000 0.00000
60.69232 0.00036 0.00036 0.00036 -0.00000 -0.00000 0.00000
60.91964 0.00035 0.00036 0.00035 -0.00000 -0.00000 0.00000
61.14695 0.00035 0.00035 0.00035 -0.00000 -0.00000 0.00000
61.37426 0.00034 0.00035 0.00034 -0.00000 -0.00000 0.00000
61.60157 0.00034 0.00034 0.00034 -0.00000 -0.00000 0.00000
61.82889 0.00033 0.00034 0.00033 -0.00000 -0.00000 0.00000
62.05620 0.00033 0.00033 0.00033 -0.00000 -0.00000 0.00000
62.28351 0.00033 0.00033 0.00032 -0.00000 -0.00000 0.00000
62.51082 0.00032 0.00032 0.00032 -0.00000 -0.00000 0.00000
62.73813 0.00032 0.00032 0.00031 -0.00000 -0.00000 0.00000
62.96545 0.00031 0.00031 0.00031 -0.00000 -0.00000 0.00000
63.19276 0.00031 0.00031 0.00031 -0.00000 -0.00000 0.00000
63.42007 0.00030 0.00031 0.00030 -0.00000 -0.00000 0.00000
63.64738 0.00030 0.00030 0.00030 -0.00000 -0.00000 0.00000
63.87469 0.00030 0.00030 0.00029 -0.00000 -0.00000 0.00000
64.10201 0.00029 0.00029 0.00029 -0.00000 -0.00000 0.00000
64.32932 0.00029 0.00029 0.00029 -0.00000 -0.00000 0.00000
64.55663 0.00029 0.00029 0.00028 -0.00000 -0.00000 0.00000
64.78394 0.00028 0.00028 0.00028 -0.00000 -0.00000 0.00000
65.01125 0.00028 0.00028 0.00028 -0.00000 -0.00000 0.00000
65.23857 0.00028 0.00028 0.00027 -0.00000 -0.00000 0.00000
65.46588 0.00027 0.00027 0.00027 -0.00000 -0.00000 0.00000
65.69319 0.00027 0.00027 0.00027 -0.00000 -0.00000 0.00000
65.92050 0.00027 0.00027 0.00026 -0.00000 -0.00000 0.00000
66.14781 0.00026 0.00026 0.00026 -0.00000 -0.00000 0.00000
66.37513 0.00026 0.00026 0.00026 -0.00000 -0.00000 0.00000
66.60244 0.00026 0.00026 0.00025 -0.00000 -0.00000 0.00000
66.82975 0.00025 0.00025 0.00025 -0.00000 -0.00000 0.00000
67.05706 0.00025 0.00025 0.00025 -0.00000 -0.00000 0.00000
67.28438 0.00025 0.00025 0.00024 -0.00000 -0.00000 0.00000
67.51169 0.00024 0.00025 0.00024 -0.00000 -0.00000 0.00000
67.73900 0.00024 0.00024 0.00024 -0.00000 -0.00000 0.00000
67.96631 0.00024 0.00024 0.00024 -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 14.58298 8.76635 10.34840 1.12493 -0.85206 -4.02763
0.22731 4.00895 4.49007 4.50524 0.09068 -0.24598 -0.19542
0.45462 3.13431 3.51689 3.08360 -0.64579 0.45294 0.22170
0.68194 3.55935 3.68775 3.49014 -0.79436 0.35622 0.16835
0.90925 3.90551 3.88788 3.59233 -0.64312 0.15976 0.03622
1.13656 3.80375 4.02258 3.82221 -0.42467 0.05554 0.07652
1.36387 3.81772 4.03165 4.05359 -0.28820 -0.06241 0.07955
1.59118 3.69222 4.13074 4.12186 -0.30541 -0.06402 0.05682
1.81850 3.76373 4.19455 4.31785 -0.33039 -0.02795 0.07041
2.04581 3.58200 3.81616 3.59037 -0.13164 -0.16987 -0.00763
2.27312 3.94566 3.92744 3.99432 -0.14232 -0.24531 -0.00629
2.50043 3.82188 4.11075 2.82395 -0.03948 0.00922 -0.06482
2.72774 3.88237 4.38685 3.28380 -0.27249 0.01712 -0.11075
2.95506 3.77174 3.63955 3.38630 -0.26501 -0.05321 0.06583
3.18237 3.43609 3.77863 3.53913 0.03412 -0.11575 0.20107
3.40968 3.18788 3.80587 3.49961 0.10582 -0.21093 0.52410
3.63699 3.41263 3.79838 3.03362 -0.13606 -0.21176 0.44954
3.86431 3.09636 3.42895 2.83657 -0.17434 -0.24303 0.18853
4.09162 2.95173 3.32704 2.97343 -0.01805 -0.20490 0.10414
4.31893 2.99589 3.00221 3.15944 0.07037 -0.20375 0.05169
4.54624 2.85513 2.92823 3.02026 0.07533 -0.14549 0.14621
4.77355 2.55656 2.64497 2.45909 0.15614 -0.19859 0.17150
5.00087 2.16836 2.13037 2.08242 0.24332 -0.11154 0.13092
5.22818 1.74237 1.78575 1.57431 0.41143 0.08422 0.06418
5.45549 1.62093 1.58535 1.61087 0.35145 0.09807 -0.03619
5.68280 1.64128 1.67017 1.78193 0.23183 0.01664 -0.02717
5.91011 1.77831 1.73245 1.91706 0.15876 0.02034 -0.02434
6.13743 1.81850 1.85354 1.91348 0.13681 -0.00161 -0.08401
6.36474 1.95573 1.93340 2.01122 0.09568 0.03289 -0.08851
6.59205 2.06466 1.95602 2.09190 0.10253 0.01807 -0.07003
6.81936 2.09878 1.98614 2.16717 0.11152 0.01501 -0.03739
7.04667 2.18267 2.05364 2.25383 0.07513 0.04986 -0.00488
7.27399 2.25328 2.13900 2.32601 0.06279 0.07615 0.01343
7.50130 2.29621 2.24791 2.39229 0.04815 0.07105 0.01977
7.72861 2.33831 2.24423 2.45884 0.05233 0.06935 0.03398
7.95592 2.39663 2.30803 2.51555 0.06101 0.06131 0.02978
8.18323 2.45045 2.40810 2.57585 0.05492 0.04160 0.03138
8.41055 2.48856 2.50044 2.63559 0.05168 0.02082 0.04331
8.63786 2.56631 2.55105 2.68470 0.05792 0.00591 0.04441
8.86517 2.62269 2.60944 2.69338 0.06303 0.01922 0.02193
9.09248 2.65907 2.65845 2.69560 0.05724 0.03291 0.02194
9.31980 2.68987 2.70705 2.68878 0.04775 0.05240 0.02340
9.54711 2.71034 2.74467 2.70699 0.03988 0.06680 0.03263
9.77442 2.72593 2.78705 2.69030 0.04933 0.05737 0.04279
10.00173 2.73341 2.77511 2.68293 0.03949 0.03023 0.06186
10.22904 2.72820 2.73832 2.67275 0.02318 0.02581 0.04570
10.45636 2.69757 2.69448 2.61328 0.00949 0.02320 0.03610
10.68367 2.63162 2.63733 2.53641 0.01320 0.03053 0.02079
10.91098 2.56647 2.60422 2.43000 -0.00149 0.04982 0.02309
11.13829 2.48495 2.51229 2.31178 -0.02008 0.03424 0.03162
11.36560 2.35415 2.35899 2.19978 -0.00327 0.03072 0.02887
11.59292 2.21503 2.18501 2.10716 -0.01687 0.03453 0.02666
11.82023 2.06084 2.01596 2.02886 -0.02365 0.03475 0.02585
12.04754 1.90510 1.85341 1.92028 -0.01524 0.02761 0.03190
12.27485 1.78116 1.71077 1.79299 -0.00595 0.04342 0.00581
12.50216 1.60431 1.59666 1.68167 -0.00222 0.03783 -0.01890
12.72948 1.45081 1.48292 1.53629 0.00505 0.04319 -0.02490
12.95679 1.35406 1.36098 1.42479 0.00398 0.04132 -0.04567
13.18410 1.26514 1.22810 1.29524 0.00452 0.03011 -0.05057
13.41141 1.16084 1.08579 1.16610 -0.02509 0.02967 -0.02927
13.63872 1.03393 0.95142 1.02230 -0.03587 0.01760 -0.01756
13.86604 0.87695 0.81025 0.82998 -0.04702 0.02839 -0.01562
14.09335 0.73902 0.71008 0.62321 -0.04445 0.00124 -0.02851
14.32066 0.61530 0.57776 0.48144 -0.03400 -0.00389 -0.00617
14.54797 0.51298 0.45915 0.37278 -0.02501 -0.01270 -0.00181
14.77529 0.41056 0.36816 0.30523 -0.02712 -0.02943 -0.02575
15.00260 0.33589 0.32595 0.25057 -0.03819 -0.03392 -0.03160
15.22991 0.26975 0.27071 0.22316 -0.03151 -0.03980 -0.02704
15.45722 0.21949 0.22071 0.18435 -0.02023 -0.03023 -0.03594
15.68453 0.17490 0.18457 0.15596 -0.00730 -0.02214 -0.03326
15.91185 0.14735 0.15623 0.13338 0.00332 -0.01575 -0.03113
16.13916 0.11728 0.12160 0.10805 0.01285 -0.01275 -0.02486
16.36647 0.10374 0.09479 0.10112 0.00652 -0.00942 -0.02207
16.59378 0.08059 0.06626 0.09961 0.00286 -0.00588 -0.02347
16.82109 0.06728 0.06015 0.10501 -0.00443 0.00126 -0.01932
17.04841 0.05899 0.05701 0.10878 0.00271 -0.00998 -0.01304
17.27572 0.05324 0.03768 0.10165 0.00847 -0.01170 -0.01095
17.50303 0.04863 0.02118 0.09864 0.01622 -0.00818 -0.00749
17.73034 0.05999 0.00573 0.10657 0.02064 -0.00505 -0.01184
17.95765 0.06235 0.00641 0.11445 0.02359 -0.00258 -0.01707
18.18497 0.06639 0.00995 0.11706 0.02242 -0.00155 -0.01585
18.41228 0.07583 0.02103 0.12456 0.02271 0.00211 -0.01777
18.63959 0.08067 0.03850 0.13543 0.02510 0.00641 -0.01973
18.86690 0.08689 0.05172 0.15087 0.02406 0.00741 -0.01872
19.09421 0.09889 0.06517 0.16119 0.02450 0.00847 -0.01402
19.32153 0.11113 0.07116 0.17040 0.02473 0.00959 -0.01384
19.54884 0.12578 0.08290 0.18440 0.02564 0.01118 -0.01204
19.77615 0.14086 0.09631 0.19938 0.02739 0.01377 -0.00811
20.00346 0.15621 0.11253 0.21413 0.02277 0.01347 -0.00669
20.23077 0.16775 0.12790 0.22788 0.02477 0.01662 -0.00554
20.45809 0.18269 0.14295 0.24404 0.02482 0.01481 -0.00348
20.68540 0.19846 0.16170 0.25475 0.02532 0.01219 -0.00440
20.91271 0.21471 0.17238 0.26809 0.02712 0.01342 -0.00359
21.14002 0.23029 0.18923 0.28286 0.02790 0.01585 -0.00382
21.36734 0.24397 0.20086 0.29641 0.02609 0.01564 -0.00442
21.59465 0.25593 0.21517 0.30610 0.02530 0.01738 -0.00571
21.82196 0.26721 0.23412 0.31811 0.02290 0.01713 -0.00513
22.04927 0.27908 0.25174 0.33017 0.02141 0.01819 -0.00502
22.27658 0.29263 0.26769 0.34404 0.02136 0.01886 -0.00590
22.50390 0.30291 0.27767 0.35912 0.01878 0.01749 -0.00563
22.73121 0.31446 0.28729 0.37015 0.01693 0.01641 -0.00598
22.95852 0.32720 0.30001 0.38082 0.01551 0.01567 -0.00492
23.18583 0.33798 0.31091 0.38986 0.01391 0.01434 -0.00596
23.41314 0.34751 0.32239 0.39630 0.01204 0.01497 -0.00625
23.64046 0.35630 0.33434 0.40148 0.01046 0.01710 -0.00698
23.86777 0.36410 0.34647 0.40705 0.01144 0.01632 -0.00669
24.09508 0.37347 0.35734 0.41368 0.01204 0.01584 -0.00676
24.32239 0.38375 0.36622 0.42293 0.01328 0.01469 -0.00564
24.54970 0.38949 0.37360 0.43102 0.01305 0.01216 -0.00462
24.77702 0.39729 0.38138 0.43696 0.01340 0.01093 -0.00424
25.00433 0.40448 0.39000 0.44256 0.01234 0.01029 -0.00333
25.23164 0.41075 0.39897 0.44742 0.01332 0.01070 -0.00179
25.45895 0.41892 0.40504 0.45129 0.01304 0.00948 -0.00291
25.68626 0.42518 0.41297 0.45742 0.01210 0.00778 -0.00240
25.91358 0.43390 0.42120 0.46347 0.01215 0.00817 -0.00158
26.14089 0.44204 0.42770 0.46946 0.01323 0.00817 0.00016
26.36820 0.44900 0.43504 0.47475 0.01270 0.00774 0.00028
26.59551 0.45502 0.44130 0.48041 0.01329 0.00645 -0.00083
26.82283 0.46158 0.44992 0.48613 0.01330 0.00673 0.00004
27.05014 0.46736 0.45788 0.49038 0.01207 0.00739 -0.00052
27.27745 0.47429 0.46593 0.49544 0.01070 0.00652 0.00021
27.50476 0.48005 0.47343 0.50111 0.00965 0.00569 -0.00024
27.73207 0.48639 0.48000 0.50407 0.00991 0.00556 -0.00133
27.95939 0.49215 0.48619 0.50787 0.00897 0.00523 -0.00180
28.18670 0.49872 0.49377 0.51218 0.00890 0.00455 -0.00230
28.41401 0.50477 0.49929 0.51637 0.00825 0.00300 -0.00272
28.64132 0.50883 0.50508 0.52145 0.00747 0.00278 -0.00252
28.86863 0.51323 0.51089 0.52658 0.00603 0.00317 -0.00140
29.09595 0.51734 0.51651 0.53054 0.00482 0.00277 -0.00076
29.32326 0.52150 0.52084 0.53444 0.00426 0.00159 -0.00099
29.55057 0.52617 0.52631 0.53835 0.00408 0.00158 -0.00098
29.77788 0.53063 0.53068 0.54240 0.00253 0.00198 -0.00131
30.00519 0.53564 0.53525 0.54577 0.00220 0.00305 -0.00093
30.23251 0.54049 0.53815 0.54811 0.00165 0.00224 -0.00105
30.45982 0.54366 0.54196 0.55156 0.00163 0.00216 -0.00114
30.68713 0.54750 0.54575 0.55399 0.00160 0.00133 -0.00126
30.91444 0.55155 0.54900 0.55677 0.00115 0.00134 -0.00143
31.14175 0.55456 0.55194 0.55991 0.00097 0.00074 -0.00193
31.36907 0.55737 0.55476 0.56184 -0.00009 0.00049 -0.00230
31.59638 0.56042 0.55828 0.56382 -0.00085 0.00003 -0.00163
31.82369 0.56349 0.56172 0.56696 -0.00017 -0.00018 -0.00191
32.05100 0.56695 0.56647 0.56990 -0.00017 -0.00010 -0.00149
32.27832 0.57025 0.57010 0.57335 -0.00039 -0.00015 -0.00081
32.50563 0.57368 0.57313 0.57543 -0.00090 -0.00092 -0.00066
32.73294 0.57698 0.57622 0.57807 -0.00087 -0.00124 0.00010
32.96025 0.58021 0.57951 0.58019 -0.00097 -0.00094 0.00049
33.18756 0.58376 0.58365 0.58355 -0.00088 -0.00123 -0.00041
33.41488 0.58772 0.58761 0.58699 -0.00142 -0.00142 -0.00070
33.64219 0.59137 0.59299 0.59089 -0.00127 -0.00157 -0.00084
33.86950 0.59574 0.59792 0.59445 -0.00113 -0.00117 -0.00100
34.09681 0.59957 0.60205 0.59844 -0.00170 -0.00088 -0.00104
34.32412 0.60395 0.60627 0.60179 -0.00182 -0.00095 -0.00072
34.55144 0.60825 0.61104 0.60602 -0.00191 -0.00071 -0.00095
34.77875 0.61296 0.61541 0.61006 -0.00173 -0.00047 -0.00043
35.00606 0.61762 0.62074 0.61454 -0.00182 -0.00056 -0.00004
35.23337 0.62217 0.62574 0.61955 -0.00173 -0.00056 -0.00012
35.46068 0.62729 0.63098 0.62509 -0.00150 -0.00032 0.00000
35.68800 0.63241 0.63611 0.63094 -0.00167 -0.00051 0.00005
35.91531 0.63816 0.64101 0.63691 -0.00133 -0.00063 0.00040
36.14262 0.64395 0.64663 0.64297 -0.00131 -0.00043 0.00062
36.36993 0.64970 0.65181 0.64904 -0.00136 -0.00045 0.00063
36.59724 0.65605 0.65752 0.65476 -0.00116 -0.00036 0.00057
36.82456 0.66218 0.66331 0.66081 -0.00132 -0.00043 0.00022
37.05187 0.66797 0.66886 0.66708 -0.00122 -0.00019 0.00021
37.27918 0.67361 0.67472 0.67283 -0.00101 -0.00020 0.00013
37.50649 0.67881 0.67984 0.67797 -0.00084 -0.00021 0.00034
37.73380 0.68396 0.68506 0.68327 -0.00088 -0.00029 0.00004
37.96112 0.68908 0.69001 0.68840 -0.00064 -0.00024 -0.00001
38.18843 0.69395 0.69470 0.69328 -0.00052 -0.00016 0.00013
38.41574 0.69842 0.69948 0.69789 -0.00024 -0.00034 0.00016
38.64305 0.70314 0.70403 0.70261 0.00008 -0.00059 0.00018
38.87037 0.70743 0.70834 0.70726 0.00031 -0.00056 0.00018
39.09768 0.71184 0.71264 0.71150 0.00053 -0.00036 0.00019
39.32499 0.71588 0.71640 0.71584 0.00048 -0.00044 0.00015
39.55230 0.71979 0.72046 0.71983 0.00060 -0.00045 0.00000
39.77961 0.72385 0.72446 0.72420 0.00073 -0.00045 -0.00005
40.00693 0.72778 0.72804 0.72840 0.00063 -0.00035 0.00010
40.23424 0.73146 0.73170 0.73252 0.00056 -0.00011 0.00006
40.46155 0.73523 0.73546 0.73631 0.00057 -0.00012 0.00006
40.68886 0.73892 0.73936 0.74025 0.00052 -0.00019 0.00006
40.91617 0.74285 0.74303 0.74413 0.00053 -0.00025 -0.00005
41.14349 0.74645 0.74662 0.74799 0.00053 -0.00006 -0.00007
41.37080 0.74998 0.75031 0.75178 0.00073 0.00008 0.00001
41.59811 0.75348 0.75382 0.75525 0.00074 0.00009 -0.00018
41.82542 0.75688 0.75718 0.75880 0.00076 0.00006 -0.00016
42.05273 0.76010 0.76057 0.76221 0.00086 0.00004 -0.00027
42.28005 0.76356 0.76387 0.76566 0.00096 0.00003 -0.00022
42.50736 0.76696 0.76706 0.76912 0.00098 0.00005 -0.00025
42.73467 0.77021 0.77005 0.77228 0.00103 0.00003 -0.00022
42.96198 0.77319 0.77296 0.77539 0.00104 0.00011 -0.00024
43.18929 0.77621 0.77577 0.77829 0.00110 0.00022 -0.00025
43.41661 0.77912 0.77859 0.78122 0.00105 0.00027 -0.00030
43.64392 0.78197 0.78128 0.78410 0.00106 0.00034 -0.00028
43.87123 0.78473 0.78417 0.78704 0.00097 0.00036 -0.00023
44.09854 0.78756 0.78718 0.79005 0.00090 0.00033 -0.00029
44.32586 0.79041 0.79018 0.79303 0.00099 0.00032 -0.00034
44.55317 0.79350 0.79317 0.79604 0.00100 0.00035 -0.00037
44.78048 0.79660 0.79609 0.79906 0.00099 0.00040 -0.00041
45.00779 0.79954 0.79893 0.80199 0.00094 0.00029 -0.00041
45.23510 0.80232 0.80174 0.80470 0.00095 0.00031 -0.00045
45.46242 0.80513 0.80450 0.80749 0.00097 0.00036 -0.00047
45.68973 0.80777 0.80721 0.81012 0.00096 0.00040 -0.00047
45.91704 0.81043 0.80983 0.81271 0.00093 0.00041 -0.00040
46.14435 0.81303 0.81237 0.81517 0.00088 0.00041 -0.00042
46.37166 0.81549 0.81487 0.81762 0.00089 0.00035 -0.00038
46.59898 0.81799 0.81731 0.82005 0.00086 0.00037 -0.00033
46.82629 0.82043 0.81972 0.82244 0.00084 0.00036 -0.00030
47.05360 0.82280 0.82207 0.82477 0.00085 0.00028 -0.00032
47.28091 0.82515 0.82440 0.82710 0.00083 0.00027 -0.00033
47.50822 0.82749 0.82666 0.82940 0.00083 0.00025 -0.00029
47.73554 0.82971 0.82897 0.83157 0.00081 0.00021 -0.00026
47.96285 0.83191 0.83116 0.83378 0.00084 0.00020 -0.00027
48.19016 0.83398 0.83327 0.83592 0.00085 0.00021 -0.00025
48.41747 0.83602 0.83533 0.83796 0.00081 0.00023 -0.00026
48.64478 0.83799 0.83731 0.83997 0.00082 0.00024 -0.00028
48.87210 0.83993 0.83926 0.84190 0.00081 0.00021 -0.00030
49.09941 0.84182 0.84117 0.84378 0.00085 0.00021 -0.00027
49.32672 0.84363 0.84304 0.84562 0.00079 0.00024 -0.00027
49.55403 0.84539 0.84480 0.84738 0.00078 0.00025 -0.00025
49.78135 0.84715 0.84652 0.84909 0.00077 0.00028 -0.00027
50.00866 0.84887 0.84820 0.85079 0.00079 0.00027 -0.00028
50.23597 0.85051 0.84982 0.85240 0.00080 0.00028 -0.00028
50.46328 0.85212 0.85142 0.85396 0.00077 0.00029 -0.00027
50.69059 0.85375 0.85310 0.85557 0.00079 0.00027 -0.00033
50.91791 0.85541 0.85473 0.85715 0.00078 0.00027 -0.00035
51.14522 0.85695 0.85627 0.85868 0.00078 0.00030 -0.00033
51.37253 0.85842 0.85780 0.86019 0.00077 0.00030 -0.00035
51.59984 0.85986 0.85930 0.86160 0.00077 0.00031 -0.00033
51.82715 0.86133 0.86078 0.86306 0.00074 0.00032 -0.00031
52.05447 0.86284 0.86228 0.86457 0.00072 0.00031 -0.00030
52.28178 0.86435 0.86374 0.86603 0.00070 0.00032 -0.00031
52.50909 0.86582 0.86523 0.86749 0.00070 0.00032 -0.00033
52.73640 0.86727 0.86668 0.86896 0.00070 0.00031 -0.00033
52.96371 0.86873 0.86813 0.87043 0.00070 0.00031 -0.00031
53.19103 0.87016 0.86956 0.87186 0.00069 0.00032 -0.00030
53.41834 0.87155 0.87094 0.87323 0.00069 0.00032 -0.00029
53.64565 0.87291 0.87230 0.87460 0.00068 0.00031 -0.00029
53.87296 0.87425 0.87363 0.87590 0.00067 0.00032 -0.00028
54.10027 0.87557 0.87494 0.87718 0.00067 0.00032 -0.00028
54.32759 0.87686 0.87621 0.87844 0.00067 0.00032 -0.00028
54.55490 0.87810 0.87746 0.87967 0.00066 0.00032 -0.00028
54.78221 0.87929 0.87867 0.88085 0.00066 0.00033 -0.00029
55.00952 0.88049 0.87986 0.88203 0.00065 0.00032 -0.00030
55.23684 0.88167 0.88104 0.88320 0.00066 0.00032 -0.00030
55.46415 0.88285 0.88223 0.88437 0.00066 0.00031 -0.00030
55.69146 0.88402 0.88340 0.88554 0.00066 0.00030 -0.00030
55.91877 0.88516 0.88456 0.88667 0.00066 0.00029 -0.00030
56.14608 0.88628 0.88568 0.88778 0.00065 0.00029 -0.00029
56.37340 0.88739 0.88678 0.88887 0.00065 0.00029 -0.00029
56.60071 0.88848 0.88788 0.88996 0.00064 0.00029 -0.00028
56.82802 0.88957 0.88897 0.89104 0.00064 0.00029 -0.00028
57.05533 0.89064 0.89004 0.89209 0.00063 0.00029 -0.00027
57.28264 0.89168 0.89109 0.89313 0.00063 0.00029 -0.00027
57.50996 0.89270 0.89211 0.89414 0.00062 0.00029 -0.00027
57.73727 0.89371 0.89312 0.89514 0.00062 0.00029 -0.00026
57.96458 0.89469 0.89411 0.89612 0.00061 0.00028 -0.00026
58.19189 0.89567 0.89509 0.89708 0.00061 0.00028 -0.00026
58.41920 0.89662 0.89604 0.89802 0.00060 0.00028 -0.00026
58.64652 0.89756 0.89699 0.89895 0.00060 0.00028 -0.00025
58.87383 0.89849 0.89792 0.89987 0.00059 0.00028 -0.00025
59.10114 0.89940 0.89883 0.90077 0.00059 0.00028 -0.00025
59.32845 0.90030 0.89973 0.90166 0.00058 0.00028 -0.00025
59.55576 0.90118 0.90062 0.90253 0.00058 0.00028 -0.00025
59.78308 0.90205 0.90149 0.90340 0.00058 0.00027 -0.00024
60.01039 0.90291 0.90235 0.90425 0.00057 0.00027 -0.00024
60.23770 0.90375 0.90320 0.90508 0.00057 0.00027 -0.00024
60.46501 0.90459 0.90404 0.90591 0.00056 0.00027 -0.00024
60.69232 0.90541 0.90486 0.90672 0.00056 0.00027 -0.00024
60.91964 0.90622 0.90567 0.90752 0.00056 0.00027 -0.00023
61.14695 0.90702 0.90648 0.90831 0.00055 0.00027 -0.00023
61.37426 0.90781 0.90727 0.90909 0.00055 0.00027 -0.00023
61.60157 0.90858 0.90805 0.90986 0.00055 0.00026 -0.00023
61.82889 0.90935 0.90881 0.91062 0.00054 0.00026 -0.00023
62.05620 0.91010 0.90957 0.91136 0.00054 0.00026 -0.00023
62.28351 0.91085 0.91032 0.91210 0.00053 0.00026 -0.00022
62.51082 0.91159 0.91106 0.91283 0.00053 0.00026 -0.00022
62.73813 0.91231 0.91179 0.91355 0.00053 0.00026 -0.00022
62.96545 0.91303 0.91251 0.91425 0.00052 0.00026 -0.00022
63.19276 0.91374 0.91322 0.91495 0.00052 0.00026 -0.00022
63.42007 0.91443 0.91392 0.91564 0.00052 0.00025 -0.00022
63.64738 0.91512 0.91461 0.91632 0.00051 0.00025 -0.00021
63.87469 0.91580 0.91529 0.91700 0.00051 0.00025 -0.00021
64.10201 0.91647 0.91597 0.91766 0.00051 0.00025 -0.00021
64.32932 0.91714 0.91663 0.91831 0.00050 0.00025 -0.00021
64.55663 0.91779 0.91729 0.91896 0.00050 0.00025 -0.00021
64.78394 0.91844 0.91794 0.91960 0.00050 0.00025 -0.00021
65.01125 0.91907 0.91858 0.92023 0.00049 0.00025 -0.00021
65.23857 0.91970 0.91921 0.92085 0.00049 0.00024 -0.00020
65.46588 0.92033 0.91983 0.92147 0.00049 0.00024 -0.00020
65.69319 0.92094 0.92045 0.92208 0.00048 0.00024 -0.00020
65.92050 0.92155 0.92106 0.92268 0.00048 0.00024 -0.00020
66.14781 0.92215 0.92166 0.92327 0.00048 0.00024 -0.00020
66.37513 0.92274 0.92226 0.92385 0.00048 0.00024 -0.00020
66.60244 0.92333 0.92285 0.92443 0.00047 0.00024 -0.00020
66.82975 0.92391 0.92343 0.92500 0.00047 0.00024 -0.00019
67.05706 0.92448 0.92400 0.92557 0.00047 0.00023 -0.00019
67.28438 0.92504 0.92457 0.92613 0.00046 0.00023 -0.00019
67.51169 0.92560 0.92513 0.92668 0.00046 0.00023 -0.00019
67.73900 0.92615 0.92568 0.92722 0.00046 0.00023 -0.00019
67.96631 0.92670 0.92623 0.92776 0.00046 0.00023 -0.00019
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 82.62833 54.38559 63.28621 11.44613 -8.23166 -20.69068
0.22731 7.06197 5.30140 6.17417 1.26121 -0.96574 -1.55215
0.45462 2.35766 2.14589 2.05766 0.15078 -0.07106 -0.46505
0.68194 1.78465 1.35241 1.38812 -0.00819 0.10522 -0.33347
0.90925 1.57632 1.14862 1.19049 -0.34755 0.24270 -0.19550
1.13656 1.52051 1.23357 1.01881 -0.47130 0.27974 -0.31858
1.36387 1.36092 0.95689 1.01440 -0.22365 0.10044 -0.09199
1.59118 1.42818 1.15228 1.16573 -0.27574 0.10276 -0.16709
1.81850 1.38465 1.35814 1.79061 -0.33012 0.05464 -0.04100
2.04581 1.19814 1.42675 1.62943 -0.32839 0.21875 -0.13879
2.27312 1.25816 1.14987 1.83892 -0.27010 -0.07103 -0.11903
2.50043 1.55964 1.21180 1.65159 -0.19082 -0.06442 -0.17539
2.72774 1.67030 1.66757 1.23579 -0.15365 0.04473 -0.24631
2.95506 1.86592 1.98985 1.36543 -0.45631 0.12640 -0.37056
3.18237 2.07796 1.63137 1.46690 -0.39905 0.09529 -0.38119
3.40968 1.83239 1.93591 1.84300 -0.19719 0.08502 -0.26806
3.63699 1.85257 2.10761 2.15894 -0.08023 -0.00019 0.20729
3.86431 2.20722 2.38616 1.68272 -0.43260 -0.01876 0.19204
4.09162 1.93431 2.41976 1.57448 -0.36674 -0.11213 0.14654
4.31893 2.14575 2.35234 1.82404 -0.36888 -0.09416 0.02370
4.54624 2.26068 2.54661 2.31046 -0.34918 -0.16547 0.01193
4.77355 2.32283 2.66272 2.41977 -0.34543 -0.15562 0.09958
5.00087 2.46903 2.60470 2.31254 -0.34422 -0.32851 0.15757
5.22818 2.07986 2.32021 1.89331 -0.20499 -0.27999 0.19015
5.45549 1.76655 1.89195 1.40711 0.00591 -0.08571 0.17370
5.68280 1.41109 1.60808 1.19796 0.04615 -0.07700 0.07548
5.91011 1.27246 1.39199 1.14797 0.03857 -0.08474 0.10411
6.13743 1.13638 1.29102 1.07553 0.03901 -0.10488 0.08154
6.36474 1.03234 1.25976 0.97696 0.01306 -0.08888 0.01242
6.59205 1.03898 1.19995 0.93905 0.00790 -0.08777 -0.01504
6.81936 1.00765 1.12839 0.91154 0.02256 -0.09200 -0.04119
7.04667 0.98316 1.08024 0.89810 0.03236 -0.11785 -0.04900
7.27399 1.00625 1.02234 0.92103 0.02578 -0.07323 -0.03270
7.50130 1.01633 1.05094 0.93493 0.01062 -0.05644 -0.02706
7.72861 1.03363 1.08950 0.97086 -0.00653 -0.03241 -0.02019
7.95592 1.04597 1.02749 1.01499 0.00792 -0.02112 -0.00300
8.18323 1.08115 1.04398 1.06002 0.00691 -0.00660 -0.01322
8.41055 1.10614 1.10179 1.12702 0.00519 -0.01108 -0.00285
8.63786 1.14333 1.16519 1.22849 0.00265 -0.03199 0.02309
8.86517 1.22847 1.22921 1.32430 0.01427 -0.04964 0.01841
9.09248 1.30940 1.30279 1.41129 0.02540 -0.05055 0.00930
9.31980 1.38997 1.39111 1.48373 0.02814 -0.05195 0.00370
9.54711 1.49113 1.48947 1.57407 0.02417 -0.02572 -0.00076
9.77442 1.58109 1.62039 1.66958 0.02894 0.00189 -0.00280
10.00173 1.70871 1.77034 1.76081 0.04396 0.00053 0.02449
10.22904 1.82223 1.89994 1.89566 0.04926 -0.00839 0.03776
10.45636 1.96592 2.01113 2.01710 0.04090 -0.01528 0.04363
10.68367 2.09286 2.12824 2.13667 0.03518 -0.02497 0.04634
10.91098 2.21165 2.26259 2.24799 0.04638 -0.01343 0.02654
11.13829 2.34218 2.42375 2.31909 0.03214 -0.00021 0.03997
11.36560 2.46557 2.56666 2.36301 0.01968 -0.00841 0.03474
11.59292 2.55021 2.64709 2.40244 0.02848 -0.00973 0.05217
11.82023 2.61951 2.69046 2.45547 0.01018 0.00092 0.04163
12.04754 2.64971 2.70801 2.52721 -0.00216 -0.00582 0.06675
12.27485 2.67721 2.70286 2.57002 -0.00013 -0.00187 0.08518
12.50216 2.71365 2.69522 2.60377 -0.00253 0.00269 0.07477
12.72948 2.65582 2.69864 2.62663 0.00249 0.00897 0.06768
12.95679 2.62044 2.71060 2.63442 0.01801 0.02097 0.05344
13.18410 2.62034 2.71203 2.65515 0.02959 0.02489 0.02539
13.41141 2.60119 2.68598 2.65340 0.02838 0.03074 0.01195
13.63872 2.63765 2.66127 2.67670 0.02179 0.02684 0.01552
13.86604 2.60030 2.59434 2.66725 0.01115 0.04026 0.02393
14.09335 2.52448 2.54119 2.57168 -0.01760 0.05222 0.01873
14.32066 2.46818 2.48466 2.44993 -0.01629 0.03854 0.00610
14.54797 2.37228 2.37927 2.31254 -0.02255 0.03677 0.03416
14.77529 2.28277 2.27279 2.18509 -0.01644 0.03283 0.03515
15.00260 2.18201 2.16096 2.06228 -0.02435 0.02117 0.02425
15.22991 2.08700 2.08728 1.96680 -0.04240 0.00317 0.01976
15.45722 1.99812 2.00136 1.87551 -0.04656 -0.01289 0.01848
15.68453 1.89884 1.91241 1.78469 -0.05039 -0.01423 0.00652
15.91185 1.81058 1.84026 1.70380 -0.04677 -0.01400 0.00277
16.13916 1.72872 1.76364 1.61713 -0.03412 -0.01532 -0.00142
16.36647 1.64857 1.69282 1.52931 -0.02728 -0.01478 0.00183
16.59378 1.57875 1.61166 1.45554 -0.02651 -0.01742 -0.00346
16.82109 1.50041 1.53984 1.38785 -0.02984 -0.00985 -0.00360
17.04841 1.42999 1.47674 1.33319 -0.04088 -0.00653 -0.00571
17.27572 1.36720 1.41931 1.28100 -0.03945 -0.01224 -0.00200
17.50303 1.29518 1.35849 1.21855 -0.03811 -0.01873 0.00307
17.73034 1.23429 1.28689 1.16090 -0.03460 -0.01929 0.00487
17.95765 1.18270 1.21709 1.11270 -0.02890 -0.01981 0.00683
18.18497 1.12955 1.15494 1.06284 -0.02629 -0.02177 0.00277
18.41228 1.07667 1.09134 1.01802 -0.02332 -0.02322 0.00192
18.63959 1.03430 1.04015 0.96988 -0.02258 -0.02041 -0.00024
18.86690 0.98423 0.99391 0.92718 -0.01804 -0.01948 -0.00490
19.09421 0.93914 0.95527 0.89209 -0.01891 -0.01872 -0.00662
19.32153 0.89658 0.91502 0.85589 -0.01672 -0.01821 -0.00668
19.54884 0.85632 0.87309 0.81737 -0.01518 -0.01709 -0.00859
19.77615 0.82094 0.82982 0.78605 -0.01289 -0.01567 -0.00770
20.00346 0.78929 0.79363 0.75603 -0.00965 -0.01532 -0.00706
20.23077 0.75777 0.76055 0.72768 -0.01167 -0.01259 -0.00652
20.45809 0.72706 0.73014 0.70077 -0.00900 -0.00929 -0.00479
20.68540 0.69805 0.70122 0.67885 -0.00993 -0.00942 -0.00343
20.91271 0.67344 0.67513 0.65401 -0.00717 -0.01195 -0.00235
21.14002 0.64990 0.64785 0.63234 -0.00416 -0.01024 -0.00172
21.36734 0.63010 0.62521 0.61375 -0.00161 -0.00910 -0.00008
21.59465 0.60999 0.59578 0.59569 0.00144 -0.00779 -0.00068
21.82196 0.59039 0.57448 0.57512 0.00249 -0.00694 -0.00157
22.04927 0.57032 0.55644 0.55621 0.00260 -0.00597 -0.00058
22.27658 0.55297 0.54129 0.53999 0.00385 -0.00314 -0.00083
22.50390 0.53724 0.52780 0.52562 0.00549 -0.00119 -0.00099
22.73121 0.51837 0.51012 0.51451 0.00557 -0.00081 -0.00222
22.95852 0.50524 0.49411 0.50488 0.00587 0.00084 -0.00088
23.18583 0.49123 0.47889 0.49404 0.00554 -0.00060 -0.00110
23.41314 0.47872 0.46270 0.48501 0.00532 -0.00039 -0.00094
23.64046 0.46679 0.44889 0.47493 0.00341 0.00036 -0.00223
23.86777 0.45354 0.43765 0.46126 0.00091 0.00270 -0.00295
24.09508 0.44013 0.42600 0.44808 0.00142 0.00385 -0.00326
24.32239 0.43023 0.41747 0.43711 0.00122 0.00673 -0.00531
24.54970 0.41952 0.40571 0.42803 0.00188 0.00657 -0.00465
24.77702 0.40770 0.39472 0.41885 0.00253 0.00619 -0.00458
25.00433 0.39782 0.38311 0.41039 0.00247 0.00533 -0.00534
25.23164 0.38568 0.37382 0.40152 0.00240 0.00619 -0.00402
25.45895 0.37611 0.36393 0.39103 0.00387 0.00678 -0.00428
25.68626 0.36448 0.35239 0.38020 0.00370 0.00648 -0.00402
25.91358 0.35392 0.34370 0.37150 0.00292 0.00520 -0.00507
26.14089 0.34540 0.33453 0.36217 0.00385 0.00592 -0.00438
26.36820 0.33735 0.32472 0.35401 0.00430 0.00629 -0.00226
26.59551 0.32872 0.31500 0.34504 0.00510 0.00636 -0.00229
26.82283 0.32096 0.30532 0.33795 0.00648 0.00504 -0.00218
27.05014 0.31259 0.29654 0.32990 0.00795 0.00593 -0.00157
27.27745 0.30426 0.28902 0.32225 0.00840 0.00657 -0.00115
27.50476 0.29737 0.28279 0.31571 0.00777 0.00653 -0.00010
27.73207 0.28921 0.27605 0.30861 0.00806 0.00678 -0.00009
27.95939 0.28221 0.26856 0.30100 0.00830 0.00684 -0.00035
28.18670 0.27575 0.26313 0.29343 0.00889 0.00734 -0.00023
28.41401 0.26976 0.25692 0.28526 0.00900 0.00687 -0.00133
28.64132 0.26455 0.25079 0.27838 0.00983 0.00610 -0.00193
28.86863 0.25796 0.24523 0.27193 0.01012 0.00562 -0.00213
29.09595 0.25221 0.24006 0.26618 0.00975 0.00640 -0.00182
29.32326 0.24506 0.23444 0.25972 0.00914 0.00577 -0.00136
29.55057 0.23872 0.22915 0.25368 0.00924 0.00483 -0.00126
29.77788 0.23231 0.22422 0.24792 0.00918 0.00415 -0.00088
30.00519 0.22643 0.21935 0.24261 0.00842 0.00452 -0.00120
30.23251 0.22097 0.21476 0.23680 0.00780 0.00521 -0.00067
30.45982 0.21660 0.20880 0.23105 0.00737 0.00545 -0.00080
30.68713 0.20981 0.20367 0.22559 0.00717 0.00543 -0.00080
30.91444 0.20516 0.19846 0.21871 0.00702 0.00530 -0.00045
31.14175 0.19957 0.19276 0.21325 0.00706 0.00502 -0.00063
31.36907 0.19440 0.18692 0.20778 0.00719 0.00496 -0.00118
31.59638 0.18834 0.18044 0.20082 0.00581 0.00477 -0.00179
31.82369 0.18174 0.17391 0.19421 0.00513 0.00452 -0.00172
32.05100 0.17605 0.16817 0.18755 0.00541 0.00400 -0.00222
32.27832 0.17026 0.16271 0.18218 0.00521 0.00426 -0.00211
32.50563 0.16370 0.15736 0.17549 0.00484 0.00431 -0.00231
32.73294 0.15847 0.15155 0.16972 0.00432 0.00346 -0.00187
32.96025 0.15192 0.14485 0.16270 0.00415 0.00311 -0.00101
33.18756 0.14551 0.13856 0.15527 0.00425 0.00319 -0.00053
33.41488 0.13965 0.13174 0.14842 0.00388 0.00264 -0.00069
33.64219 0.13326 0.12585 0.14203 0.00330 0.00218 -0.00073
33.86950 0.12733 0.12042 0.13535 0.00334 0.00159 -0.00092
34.09681 0.12125 0.11564 0.12915 0.00324 0.00163 -0.00135
34.32412 0.11535 0.10982 0.12270 0.00271 0.00163 -0.00121
34.55144 0.10939 0.10464 0.11609 0.00235 0.00130 -0.00161
34.77875 0.10396 0.09897 0.10952 0.00198 0.00123 -0.00175
35.00606 0.09814 0.09386 0.10281 0.00177 0.00137 -0.00150
35.23337 0.09277 0.08885 0.09619 0.00142 0.00121 -0.00128
35.46068 0.08713 0.08400 0.08986 0.00123 0.00123 -0.00131
35.68800 0.08174 0.07970 0.08419 0.00094 0.00136 -0.00131
35.91531 0.07630 0.07500 0.07883 0.00083 0.00091 -0.00134
36.14262 0.07197 0.07070 0.07415 0.00067 0.00098 -0.00099
36.36993 0.06733 0.06669 0.06977 0.00059 0.00094 -0.00073
36.59724 0.06333 0.06265 0.06575 0.00041 0.00080 -0.00046
36.82456 0.06008 0.05920 0.06165 0.00021 0.00080 -0.00028
37.05187 0.05704 0.05596 0.05820 -0.00008 0.00066 -0.00041
37.27918 0.05442 0.05332 0.05586 -0.00026 0.00082 -0.00036
37.50649 0.05191 0.05089 0.05303 -0.00033 0.00083 -0.00025
37.73380 0.04952 0.04854 0.05033 -0.00052 0.00077 -0.00016
37.96112 0.04741 0.04655 0.04798 -0.00070 0.00068 -0.00036
38.18843 0.04529 0.04457 0.04590 -0.00079 0.00078 -0.00041
38.41574 0.04339 0.04235 0.04362 -0.00096 0.00088 -0.00022
38.64305 0.04143 0.04089 0.04141 -0.00097 0.00079 -0.00029
38.87037 0.03963 0.03910 0.03946 -0.00103 0.00047 -0.00013
39.09768 0.03802 0.03769 0.03761 -0.00071 0.00038 -0.00008
39.32499 0.03643 0.03603 0.03574 -0.00066 0.00046 0.00003
39.55230 0.03472 0.03427 0.03383 -0.00063 0.00025 0.00003
39.77961 0.03294 0.03282 0.03176 -0.00047 0.00022 -0.00003
40.00693 0.03148 0.03141 0.03020 -0.00033 -0.00000 -0.00009
40.23424 0.02999 0.02963 0.02879 -0.00034 -0.00000 0.00003
40.46155 0.02833 0.02805 0.02723 -0.00034 0.00014 0.00009
40.68886 0.02678 0.02655 0.02566 -0.00040 0.00013 0.00016
40.91617 0.02536 0.02531 0.02425 -0.00040 0.00002 0.00019
41.14349 0.02419 0.02392 0.02298 -0.00061 -0.00018 0.00014
41.37080 0.02289 0.02267 0.02184 -0.00057 -0.00005 0.00023
41.59811 0.02172 0.02163 0.02072 -0.00049 0.00002 0.00020
41.82542 0.02070 0.02063 0.01961 -0.00057 0.00002 0.00025
42.05273 0.01942 0.01948 0.01854 -0.00053 0.00005 0.00019
42.28005 0.01824 0.01863 0.01743 -0.00050 -0.00002 0.00016
42.50736 0.01722 0.01780 0.01657 -0.00044 -0.00004 0.00013
42.73467 0.01646 0.01700 0.01576 -0.00038 -0.00009 0.00016
42.96198 0.01564 0.01610 0.01502 -0.00035 -0.00015 0.00016
43.18929 0.01472 0.01523 0.01412 -0.00029 -0.00018 0.00018
43.41661 0.01391 0.01427 0.01320 -0.00021 -0.00016 0.00017
43.64392 0.01294 0.01316 0.01227 -0.00014 -0.00012 0.00012
43.87123 0.01208 0.01202 0.01130 -0.00009 -0.00004 0.00016
44.09854 0.01103 0.01100 0.01032 -0.00018 -0.00000 0.00025
44.32586 0.00999 0.01010 0.00951 -0.00018 -0.00003 0.00020
44.55317 0.00897 0.00930 0.00872 -0.00013 -0.00005 0.00017
44.78048 0.00833 0.00861 0.00806 -0.00009 0.00003 0.00019
45.00779 0.00772 0.00798 0.00759 -0.00007 0.00007 0.00015
45.23510 0.00720 0.00740 0.00708 -0.00013 -0.00004 0.00012
45.46242 0.00670 0.00688 0.00667 -0.00008 -0.00001 0.00011
45.68973 0.00629 0.00639 0.00624 -0.00002 -0.00001 0.00000
45.91704 0.00580 0.00600 0.00589 -0.00003 0.00004 0.00001
46.14435 0.00548 0.00559 0.00555 -0.00003 0.00012 -0.00001
46.37166 0.00507 0.00527 0.00515 -0.00002 0.00010 -0.00005
46.59898 0.00473 0.00488 0.00479 -0.00002 0.00013 -0.00004
46.82629 0.00440 0.00455 0.00447 -0.00002 0.00014 -0.00002
47.05360 0.00414 0.00427 0.00416 -0.00005 0.00017 -0.00000
47.28091 0.00384 0.00398 0.00386 -0.00003 0.00013 -0.00000
47.50822 0.00364 0.00372 0.00367 -0.00005 0.00013 -0.00004
47.73554 0.00353 0.00349 0.00346 -0.00006 0.00012 0.00001
47.96285 0.00337 0.00337 0.00326 -0.00006 0.00007 0.00002
48.19016 0.00331 0.00325 0.00314 -0.00004 0.00005 0.00002
48.41747 0.00317 0.00314 0.00305 -0.00002 0.00003 0.00004
48.64478 0.00309 0.00303 0.00295 -0.00005 0.00002 0.00007
48.87210 0.00296 0.00293 0.00288 -0.00005 0.00003 0.00004
49.09941 0.00290 0.00281 0.00280 -0.00002 -0.00001 0.00004
49.32672 0.00282 0.00278 0.00275 0.00001 -0.00003 0.00005
49.55403 0.00269 0.00272 0.00270 -0.00002 -0.00003 0.00007
49.78135 0.00258 0.00263 0.00258 -0.00003 -0.00003 0.00008
50.00866 0.00249 0.00254 0.00252 -0.00006 -0.00002 0.00007
50.23597 0.00242 0.00243 0.00247 -0.00001 -0.00003 0.00008
50.46328 0.00225 0.00223 0.00230 -0.00003 -0.00001 0.00011
50.69059 0.00209 0.00206 0.00217 -0.00002 -0.00003 0.00012
50.91791 0.00198 0.00198 0.00205 -0.00003 -0.00004 0.00008
51.14522 0.00193 0.00186 0.00194 -0.00000 -0.00005 0.00007
51.37253 0.00185 0.00175 0.00184 0.00000 -0.00004 0.00004
51.59984 0.00166 0.00160 0.00167 0.00002 -0.00004 0.00004
51.82715 0.00147 0.00146 0.00147 0.00002 -0.00003 0.00003
52.05447 0.00127 0.00130 0.00129 0.00003 -0.00003 0.00003
52.28178 0.00113 0.00116 0.00114 0.00001 -0.00002 0.00006
52.50909 0.00100 0.00101 0.00099 0.00000 -0.00001 0.00004
52.73640 0.00088 0.00091 0.00084 -0.00000 -0.00001 0.00002
52.96371 0.00076 0.00079 0.00074 -0.00000 -0.00001 0.00001
53.19103 0.00070 0.00074 0.00070 -0.00001 -0.00003 0.00002
53.41834 0.00063 0.00067 0.00064 0.00000 -0.00001 0.00002
53.64565 0.00058 0.00063 0.00060 -0.00000 -0.00002 0.00002
53.87296 0.00053 0.00057 0.00059 -0.00000 -0.00002 0.00002
54.10027 0.00050 0.00054 0.00055 -0.00001 -0.00001 0.00003
54.32759 0.00048 0.00052 0.00052 -0.00001 -0.00001 0.00003
54.55490 0.00047 0.00048 0.00049 -0.00001 -0.00001 0.00004
54.78221 0.00043 0.00045 0.00047 -0.00001 -0.00000 0.00004
55.00952 0.00038 0.00039 0.00041 -0.00002 0.00001 0.00004
55.23684 0.00033 0.00034 0.00034 -0.00003 0.00001 0.00003
55.46415 0.00027 0.00027 0.00028 -0.00002 0.00001 0.00003
55.69146 0.00024 0.00023 0.00024 -0.00002 0.00002 0.00002
55.91877 0.00021 0.00021 0.00022 -0.00001 0.00002 0.00001
56.14608 0.00018 0.00018 0.00018 -0.00001 0.00001 0.00001
56.37340 0.00014 0.00015 0.00015 -0.00001 0.00001 0.00000
56.60071 0.00011 0.00012 0.00012 -0.00000 0.00000 -0.00000
56.82802 0.00009 0.00009 0.00009 -0.00000 0.00000 0.00000
57.05533 0.00008 0.00008 0.00008 -0.00000 0.00000 0.00000
57.28264 0.00008 0.00008 0.00008 -0.00000 0.00000 0.00000
57.50996 0.00007 0.00007 0.00007 0.00000 0.00000 0.00000
57.73727 0.00007 0.00007 0.00007 0.00000 0.00000 0.00000
57.96458 0.00007 0.00007 0.00007 0.00000 0.00000 0.00000
58.19189 0.00007 0.00006 0.00007 0.00000 0.00000 0.00000
58.41920 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000
58.64652 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000
58.87383 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000
59.10114 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000
59.32845 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000
59.55576 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000
59.78308 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000
60.01039 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000
60.23770 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000
60.46501 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000
60.69232 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000
60.91964 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000
61.14695 0.00004 0.00004 0.00005 0.00000 0.00000 0.00000
61.37426 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000
61.60157 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000
61.82889 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000
62.05620 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000
62.28351 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000
62.51082 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000
62.73813 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000
62.96545 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000
63.19276 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000
63.42007 0.00004 0.00003 0.00004 0.00000 0.00000 0.00000
63.64738 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
63.87469 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
64.10201 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
64.32932 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
64.55663 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
64.78394 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
65.01125 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
65.23857 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
65.46588 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
65.69319 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
65.92050 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
66.14781 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
66.37513 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
66.60244 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000
66.82975 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000
67.05706 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000
67.28438 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000
67.51169 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000
67.73900 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000
67.96631 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 1.77606 3.33982 2.75844 -0.30132 0.08032 1.15790
0.22731 0.88091 2.71616 2.05945 -1.17750 0.53812 0.56122
0.45462 3.10749 3.30607 2.94388 -0.76602 0.52202 0.24782
0.68194 3.50868 3.63931 3.45608 -0.83024 0.33350 0.18573
0.90925 3.84026 3.83772 3.54021 -0.57483 0.09949 0.02462
1.13656 3.71162 3.93367 3.78485 -0.33826 -0.00214 0.10390
1.36387 3.74329 3.98690 4.00941 -0.25570 -0.08174 0.06873
1.59118 3.60001 4.05447 4.05293 -0.26981 -0.08115 0.06184
1.81850 3.67970 4.09746 4.17681 -0.29379 -0.03544 0.06109
2.04581 3.51913 3.71340 3.47246 -0.09754 -0.19678 -0.00412
2.27312 3.88159 3.86016 3.86914 -0.11741 -0.24161 -0.00442
2.50043 3.73300 4.04331 2.71586 -0.02278 0.01347 -0.05790
2.72774 3.79091 4.28966 3.21705 -0.26181 0.01289 -0.09927
2.95506 3.67149 3.52092 3.31358 -0.23272 -0.06329 0.08673
3.18237 3.32518 3.69369 3.46495 0.06095 -0.12289 0.22207
3.40968 3.09853 3.70595 3.40586 0.11846 -0.21744 0.53870
3.63699 3.32789 3.69494 2.92385 -0.13226 -0.21269 0.43453
3.86431 2.99427 3.31443 2.76009 -0.15046 -0.24321 0.17555
4.09162 2.86978 3.21697 2.90666 0.00053 -0.19993 0.09420
4.31893 2.90669 2.90096 3.08386 0.08841 -0.20029 0.04852
4.54624 2.76485 2.82191 2.92483 0.09147 -0.13853 0.14394
4.77355 2.46727 2.53805 2.36246 0.17142 -0.19290 0.16550
5.00087 2.07514 2.02969 1.99388 0.25815 -0.09836 0.12282
5.22818 1.66849 1.69999 1.50561 0.42030 0.09517 0.05511
5.45549 1.56128 1.51916 1.56346 0.35165 0.10082 -0.04437
5.68280 1.59692 1.61667 1.74375 0.23059 0.01905 -0.03111
5.91011 1.74011 1.68848 1.88182 0.15781 0.02297 -0.02925
6.13743 1.78609 1.81441 1.88174 0.13583 0.00166 -0.08801
6.36474 1.92779 1.89646 1.98379 0.09560 0.03550 -0.09002
6.59205 2.03725 1.92215 2.06649 0.10258 0.02057 -0.07064
6.81936 2.07314 1.95549 2.14337 0.11113 0.01754 -0.03712
7.04667 2.15852 2.02527 2.23118 0.07442 0.05320 -0.00432
7.27399 2.22911 2.11321 2.30334 0.06228 0.07805 0.01351
7.50130 2.27245 2.22206 2.36993 0.04807 0.07247 0.01973
7.72861 2.31470 2.21792 2.43615 0.05274 0.07007 0.03380
7.95592 2.37335 2.28423 2.49235 0.06098 0.06174 0.02914
8.18323 2.42688 2.38453 2.55218 0.05493 0.04163 0.03108
8.41055 2.46501 2.47608 2.61093 0.05173 0.02096 0.04278
8.63786 2.54251 2.52582 2.65825 0.05803 0.00655 0.04325
8.86517 2.59747 2.58339 2.66538 0.06286 0.02028 0.02095
9.09248 2.63265 2.63142 2.66634 0.05681 0.03395 0.02121
9.31980 2.66234 2.67874 2.65864 0.04727 0.05349 0.02282
9.54711 2.68126 2.71496 2.67564 0.03950 0.06728 0.03218
9.77442 2.69568 2.75531 2.65766 0.04886 0.05724 0.04243
10.00173 2.70118 2.74099 2.64920 0.03871 0.03014 0.06093
10.22904 2.69445 2.70238 2.63703 0.02230 0.02591 0.04454
10.45636 2.66170 2.65718 2.57596 0.00879 0.02342 0.03485
10.68367 2.59407 2.59857 2.49757 0.01264 0.03096 0.01951
10.91098 2.52746 2.56375 2.38984 -0.00228 0.05002 0.02226
11.13829 2.44431 2.46965 2.27110 -0.02060 0.03417 0.03054
11.36560 2.31205 2.31457 2.15912 -0.00353 0.03083 0.02794
11.59292 2.17224 2.14002 2.06659 -0.01731 0.03466 0.02541
11.82023 2.01761 1.97106 1.98814 -0.02375 0.03467 0.02486
12.04754 1.86216 1.80903 1.87905 -0.01513 0.02767 0.03047
12.27485 1.73853 1.66727 1.75179 -0.00588 0.04341 0.00409
12.50216 1.56175 1.55405 1.64064 -0.00210 0.03775 -0.02040
12.72948 1.40996 1.44099 1.49558 0.00508 0.04301 -0.02626
12.95679 1.31445 1.31955 1.38466 0.00375 0.04095 -0.04678
13.18410 1.22615 1.18731 1.25543 0.00412 0.02969 -0.05121
13.41141 1.12282 1.04607 1.12698 -0.02547 0.02917 -0.02969
13.63872 0.99586 0.91267 0.98341 -0.03616 0.01717 -0.01802
13.86604 0.84002 0.77311 0.79179 -0.04716 0.02776 -0.01620
14.09335 0.70378 0.67426 0.58700 -0.04414 0.00043 -0.02901
14.32066 0.58135 0.54325 0.44750 -0.03374 -0.00448 -0.00645
14.54797 0.48090 0.42665 0.34128 -0.02464 -0.01325 -0.00251
14.77529 0.38016 0.33760 0.27594 -0.02686 -0.02993 -0.02644
15.00260 0.30729 0.29737 0.22337 -0.03783 -0.03425 -0.03213
15.22991 0.24282 0.24349 0.19761 -0.03090 -0.03988 -0.02750
15.45722 0.19409 0.19500 0.16034 -0.01959 -0.03009 -0.03638
15.68453 0.15113 0.16037 0.13346 -0.00661 -0.02199 -0.03353
15.91185 0.12503 0.13327 0.11221 0.00395 -0.01560 -0.03134
16.13916 0.09627 0.09992 0.08825 0.01331 -0.01259 -0.02501
16.36647 0.08401 0.07426 0.08268 0.00689 -0.00926 -0.02227
16.59378 0.06196 0.04700 0.08231 0.00321 -0.00569 -0.02359
16.82109 0.04983 0.04200 0.08875 -0.00404 0.00135 -0.01944
17.04841 0.04260 0.03984 0.09336 0.00323 -0.00993 -0.01312
17.27572 0.03778 0.02140 0.08703 0.00896 -0.01159 -0.01107
17.50303 0.03420 0.00579 0.08493 0.01669 -0.00799 -0.00767
17.73034 0.04643 -0.00864 0.09369 0.02107 -0.00485 -0.01203
17.95765 0.04953 -0.00700 0.10227 0.02395 -0.00239 -0.01729
18.18497 0.05431 -0.00261 0.10559 0.02274 -0.00133 -0.01602
18.41228 0.06448 0.00932 0.11370 0.02300 0.00234 -0.01792
18.63959 0.06990 0.02749 0.12522 0.02538 0.00661 -0.01985
18.86690 0.07678 0.04133 0.14124 0.02428 0.00760 -0.01879
19.09421 0.08937 0.05530 0.15204 0.02473 0.00865 -0.01407
19.32153 0.10217 0.06182 0.16173 0.02493 0.00976 -0.01389
19.54884 0.11733 0.07409 0.17623 0.02583 0.01133 -0.01207
19.77615 0.13286 0.08805 0.19162 0.02755 0.01391 -0.00815
20.00346 0.14862 0.10473 0.20675 0.02289 0.01361 -0.00673
20.23077 0.16055 0.12052 0.22087 0.02491 0.01673 -0.00558
20.45809 0.17587 0.13594 0.23737 0.02494 0.01488 -0.00353
20.68540 0.19200 0.15505 0.24836 0.02544 0.01226 -0.00447
20.91271 0.20855 0.16604 0.26201 0.02721 0.01352 -0.00367
21.14002 0.22441 0.18322 0.27705 0.02796 0.01593 -0.00391
21.36734 0.23834 0.19513 0.29083 0.02613 0.01571 -0.00452
21.59465 0.25054 0.20977 0.30074 0.02531 0.01744 -0.00580
21.82196 0.26206 0.22898 0.31300 0.02290 0.01718 -0.00521
22.04927 0.27416 0.24681 0.32528 0.02141 0.01823 -0.00511
22.27658 0.28791 0.26295 0.33935 0.02134 0.01887 -0.00598
22.50390 0.29838 0.27309 0.35460 0.01875 0.01748 -0.00571
22.73121 0.31014 0.28291 0.36577 0.01690 0.01640 -0.00605
22.95852 0.32304 0.29582 0.37657 0.01547 0.01565 -0.00500
23.18583 0.33397 0.30689 0.38574 0.01388 0.01433 -0.00603
23.41314 0.34365 0.31855 0.39230 0.01201 0.01496 -0.00633
23.64046 0.35257 0.33065 0.39760 0.01045 0.01708 -0.00704
23.86777 0.36052 0.34291 0.40332 0.01145 0.01628 -0.00675
24.09508 0.37003 0.35391 0.41009 0.01205 0.01580 -0.00681
24.32239 0.38043 0.36289 0.41946 0.01329 0.01463 -0.00567
24.54970 0.38628 0.37039 0.42767 0.01305 0.01210 -0.00466
24.77702 0.39420 0.37829 0.43371 0.01340 0.01087 -0.00428
25.00433 0.40150 0.38704 0.43941 0.01233 0.01024 -0.00336
25.23164 0.40789 0.39610 0.44436 0.01332 0.01064 -0.00183
25.45895 0.41616 0.40228 0.44834 0.01303 0.00942 -0.00294
25.68626 0.42254 0.41032 0.45458 0.01209 0.00772 -0.00244
25.91358 0.43136 0.41864 0.46072 0.01215 0.00812 -0.00161
26.14089 0.43959 0.42523 0.46680 0.01321 0.00811 0.00013
26.36820 0.44662 0.43266 0.47218 0.01268 0.00768 0.00023
26.59551 0.45273 0.43902 0.47793 0.01327 0.00639 -0.00087
26.82283 0.45936 0.44773 0.48372 0.01326 0.00669 -0.00001
27.05014 0.46522 0.45577 0.48805 0.01202 0.00733 -0.00057
27.27745 0.47223 0.46390 0.49319 0.01065 0.00647 0.00016
27.50476 0.47805 0.47146 0.49892 0.00960 0.00563 -0.00030
27.73207 0.48447 0.47809 0.50195 0.00987 0.00550 -0.00139
27.95939 0.49030 0.48435 0.50582 0.00893 0.00517 -0.00185
28.18670 0.49692 0.49198 0.51020 0.00885 0.00448 -0.00235
28.41401 0.50303 0.49756 0.51447 0.00820 0.00294 -0.00276
28.64132 0.50714 0.50341 0.51960 0.00741 0.00272 -0.00256
28.86863 0.51160 0.50927 0.52480 0.00597 0.00312 -0.00144
29.09595 0.51576 0.51494 0.52881 0.00477 0.00271 -0.00080
29.32326 0.51998 0.51932 0.53276 0.00421 0.00154 -0.00103
29.55057 0.52470 0.52483 0.53673 0.00403 0.00154 -0.00102
29.77788 0.52921 0.52924 0.54082 0.00248 0.00194 -0.00135
30.00519 0.53427 0.53386 0.54424 0.00216 0.00301 -0.00097
30.23251 0.53917 0.53680 0.54663 0.00161 0.00220 -0.00110
30.45982 0.54237 0.54065 0.55013 0.00160 0.00212 -0.00118
30.68713 0.54627 0.54449 0.55261 0.00156 0.00129 -0.00130
30.91444 0.55036 0.54779 0.55544 0.00111 0.00130 -0.00147
31.14175 0.55341 0.55077 0.55863 0.00094 0.00070 -0.00197
31.36907 0.55626 0.55363 0.56060 -0.00013 0.00045 -0.00233
31.59638 0.55935 0.55721 0.56263 -0.00088 -0.00001 -0.00166
31.82369 0.56248 0.56069 0.56582 -0.00020 -0.00022 -0.00194
32.05100 0.56598 0.56549 0.56881 -0.00020 -0.00013 -0.00152
32.27832 0.56932 0.56915 0.57230 -0.00041 -0.00018 -0.00084
32.50563 0.57280 0.57223 0.57443 -0.00092 -0.00095 -0.00069
32.73294 0.57613 0.57535 0.57711 -0.00089 -0.00127 0.00007
32.96025 0.57941 0.57869 0.57928 -0.00098 -0.00097 0.00046
33.18756 0.58300 0.58287 0.58269 -0.00090 -0.00125 -0.00045
33.41488 0.58700 0.58689 0.58618 -0.00144 -0.00144 -0.00074
33.64219 0.59069 0.59230 0.59012 -0.00128 -0.00159 -0.00088
33.86950 0.59510 0.59727 0.59373 -0.00114 -0.00118 -0.00103
34.09681 0.59897 0.60143 0.59776 -0.00171 -0.00090 -0.00107
34.32412 0.60339 0.60568 0.60114 -0.00182 -0.00097 -0.00075
34.55144 0.60773 0.61049 0.60541 -0.00192 -0.00073 -0.00098
34.77875 0.61247 0.61490 0.60950 -0.00174 -0.00048 -0.00046
35.00606 0.61717 0.62025 0.61402 -0.00182 -0.00057 -0.00007
35.23337 0.62175 0.62529 0.61907 -0.00173 -0.00058 -0.00015
35.46068 0.62691 0.63056 0.62465 -0.00150 -0.00033 -0.00002
35.68800 0.63206 0.63572 0.63054 -0.00166 -0.00053 0.00003
35.91531 0.63784 0.64065 0.63654 -0.00133 -0.00064 0.00037
36.14262 0.64365 0.64629 0.64263 -0.00131 -0.00044 0.00059
36.36993 0.64943 0.65150 0.64873 -0.00136 -0.00046 0.00060
36.59724 0.65580 0.65723 0.65447 -0.00116 -0.00037 0.00054
36.82456 0.66195 0.66304 0.66054 -0.00131 -0.00044 0.00019
37.05187 0.66776 0.66861 0.66683 -0.00122 -0.00020 0.00018
37.27918 0.67341 0.67448 0.67260 -0.00100 -0.00021 0.00010
37.50649 0.67863 0.67962 0.67775 -0.00084 -0.00022 0.00031
37.73380 0.68379 0.68485 0.68307 -0.00087 -0.00030 0.00001
37.96112 0.68892 0.68981 0.68821 -0.00063 -0.00025 -0.00003
38.18843 0.69381 0.69452 0.69310 -0.00051 -0.00017 0.00010
38.41574 0.69828 0.69931 0.69773 -0.00023 -0.00035 0.00013
38.64305 0.70301 0.70387 0.70246 0.00009 -0.00060 0.00015
38.87037 0.70732 0.70819 0.70712 0.00032 -0.00056 0.00015
39.09768 0.71173 0.71249 0.71137 0.00054 -0.00037 0.00016
39.32499 0.71579 0.71627 0.71572 0.00049 -0.00044 0.00012
39.55230 0.71970 0.72033 0.71971 0.00061 -0.00046 -0.00002
39.77961 0.72377 0.72434 0.72409 0.00074 -0.00046 -0.00008
40.00693 0.72770 0.72792 0.72830 0.00064 -0.00036 0.00007
40.23424 0.73139 0.73159 0.73243 0.00056 -0.00012 0.00003
40.46155 0.73517 0.73536 0.73623 0.00058 -0.00012 0.00003
40.68886 0.73887 0.73927 0.74017 0.00053 -0.00019 0.00004
40.91617 0.74280 0.74295 0.74407 0.00053 -0.00025 -0.00007
41.14349 0.74642 0.74654 0.74793 0.00054 -0.00006 -0.00010
41.37080 0.74995 0.75024 0.75173 0.00074 0.00008 -0.00002
41.59811 0.75345 0.75376 0.75520 0.00075 0.00008 -0.00021
41.82542 0.75686 0.75712 0.75876 0.00077 0.00006 -0.00019
42.05273 0.76009 0.76052 0.76218 0.00087 0.00004 -0.00030
42.28005 0.76355 0.76382 0.76563 0.00097 0.00002 -0.00025
42.50736 0.76695 0.76702 0.76910 0.00099 0.00005 -0.00027
42.73467 0.77020 0.77001 0.77226 0.00104 0.00002 -0.00025
42.96198 0.77319 0.77292 0.77537 0.00105 0.00010 -0.00026
43.18929 0.77622 0.77574 0.77827 0.00111 0.00021 -0.00027
43.41661 0.77913 0.77857 0.78120 0.00105 0.00026 -0.00032
43.64392 0.78198 0.78125 0.78409 0.00106 0.00034 -0.00031
43.87123 0.78474 0.78416 0.78703 0.00097 0.00036 -0.00026
44.09854 0.78758 0.78716 0.79005 0.00090 0.00032 -0.00031
44.32586 0.79043 0.79017 0.79303 0.00100 0.00031 -0.00036
44.55317 0.79353 0.79316 0.79605 0.00100 0.00035 -0.00039
44.78048 0.79663 0.79609 0.79907 0.00099 0.00040 -0.00043
45.00779 0.79957 0.79893 0.80200 0.00094 0.00028 -0.00044
45.23510 0.80235 0.80175 0.80472 0.00096 0.00031 -0.00047
45.46242 0.80516 0.80451 0.80751 0.00098 0.00036 -0.00049
45.68973 0.80781 0.80722 0.81014 0.00096 0.00039 -0.00049
45.91704 0.81047 0.80983 0.81273 0.00093 0.00041 -0.00042
46.14435 0.81307 0.81238 0.81519 0.00089 0.00041 -0.00044
46.37166 0.81553 0.81488 0.81764 0.00089 0.00035 -0.00040
46.59898 0.81803 0.81732 0.82007 0.00087 0.00036 -0.00035
46.82629 0.82047 0.81974 0.82246 0.00084 0.00035 -0.00032
47.05360 0.82284 0.82209 0.82479 0.00085 0.00028 -0.00034
47.28091 0.82519 0.82442 0.82713 0.00083 0.00027 -0.00035
47.50822 0.82753 0.82668 0.82943 0.00083 0.00025 -0.00031
47.73554 0.82976 0.82898 0.83159 0.00082 0.00021 -0.00028
47.96285 0.83196 0.83117 0.83380 0.00085 0.00020 -0.00029
48.19016 0.83402 0.83329 0.83595 0.00085 0.00021 -0.00027
48.41747 0.83607 0.83535 0.83799 0.00081 0.00022 -0.00028
48.64478 0.83803 0.83733 0.84000 0.00083 0.00023 -0.00030
48.87210 0.83997 0.83928 0.84193 0.00081 0.00021 -0.00031
49.09941 0.84187 0.84118 0.84381 0.00085 0.00020 -0.00029
49.32672 0.84367 0.84306 0.84565 0.00079 0.00024 -0.00029
49.55403 0.84544 0.84482 0.84740 0.00078 0.00025 -0.00026
49.78135 0.84719 0.84654 0.84911 0.00077 0.00027 -0.00029
50.00866 0.84892 0.84822 0.85082 0.00079 0.00026 -0.00030
50.23597 0.85055 0.84984 0.85243 0.00081 0.00028 -0.00030
50.46328 0.85217 0.85144 0.85399 0.00078 0.00028 -0.00029
50.69059 0.85380 0.85312 0.85559 0.00079 0.00027 -0.00035
50.91791 0.85546 0.85475 0.85718 0.00078 0.00027 -0.00036
51.14522 0.85699 0.85629 0.85871 0.00079 0.00030 -0.00035
51.37253 0.85846 0.85782 0.86021 0.00078 0.00030 -0.00037
51.59984 0.85991 0.85933 0.86163 0.00077 0.00031 -0.00035
51.82715 0.86138 0.86080 0.86309 0.00075 0.00032 -0.00033
52.05447 0.86289 0.86230 0.86460 0.00073 0.00031 -0.00032
52.28178 0.86439 0.86377 0.86606 0.00070 0.00032 -0.00033
52.50909 0.86586 0.86525 0.86752 0.00071 0.00032 -0.00035
52.73640 0.86732 0.86670 0.86899 0.00070 0.00031 -0.00034
52.96371 0.86877 0.86815 0.87046 0.00070 0.00030 -0.00033
53.19103 0.87021 0.86958 0.87189 0.00070 0.00031 -0.00031
53.41834 0.87159 0.87097 0.87326 0.00070 0.00031 -0.00031
53.64565 0.87296 0.87232 0.87463 0.00068 0.00031 -0.00031
53.87296 0.87430 0.87366 0.87593 0.00068 0.00031 -0.00030
54.10027 0.87562 0.87497 0.87721 0.00067 0.00032 -0.00029
54.32759 0.87690 0.87624 0.87847 0.00067 0.00032 -0.00030
54.55490 0.87814 0.87748 0.87970 0.00066 0.00032 -0.00030
54.78221 0.87934 0.87869 0.88088 0.00066 0.00032 -0.00031
55.00952 0.88053 0.87988 0.88206 0.00065 0.00031 -0.00031
55.23684 0.88171 0.88107 0.88323 0.00066 0.00031 -0.00032
55.46415 0.88289 0.88225 0.88440 0.00067 0.00031 -0.00032
55.69146 0.88406 0.88342 0.88557 0.00067 0.00030 -0.00032
55.91877 0.88521 0.88458 0.88670 0.00066 0.00029 -0.00031
56.14608 0.88632 0.88570 0.88781 0.00066 0.00029 -0.00031
56.37340 0.88743 0.88681 0.88890 0.00065 0.00029 -0.00030
56.60071 0.88853 0.88790 0.88999 0.00065 0.00029 -0.00030
56.82802 0.88961 0.88899 0.89106 0.00064 0.00029 -0.00029
57.05533 0.89068 0.89006 0.89212 0.00063 0.00029 -0.00029
57.28264 0.89172 0.89111 0.89316 0.00063 0.00029 -0.00028
57.50996 0.89274 0.89214 0.89417 0.00062 0.00028 -0.00028
57.73727 0.89375 0.89314 0.89516 0.00062 0.00028 -0.00028
57.96458 0.89474 0.89413 0.89614 0.00061 0.00028 -0.00027
58.19189 0.89571 0.89511 0.89710 0.00061 0.00028 -0.00027
58.41920 0.89666 0.89607 0.89805 0.00060 0.00028 -0.00027
58.64652 0.89760 0.89701 0.89898 0.00060 0.00028 -0.00027
58.87383 0.89853 0.89794 0.89990 0.00060 0.00028 -0.00026
59.10114 0.89944 0.89885 0.90080 0.00059 0.00028 -0.00026
59.32845 0.90033 0.89975 0.90169 0.00059 0.00028 -0.00026
59.55576 0.90122 0.90064 0.90256 0.00058 0.00027 -0.00026
59.78308 0.90209 0.90151 0.90342 0.00058 0.00027 -0.00026
60.01039 0.90295 0.90237 0.90427 0.00057 0.00027 -0.00025
60.23770 0.90379 0.90322 0.90511 0.00057 0.00027 -0.00025
60.46501 0.90463 0.90406 0.90593 0.00057 0.00027 -0.00025
60.69232 0.90545 0.90488 0.90674 0.00056 0.00027 -0.00025
60.91964 0.90626 0.90569 0.90755 0.00056 0.00027 -0.00025
61.14695 0.90706 0.90649 0.90834 0.00056 0.00026 -0.00024
61.37426 0.90784 0.90729 0.90911 0.00055 0.00026 -0.00024
61.60157 0.90862 0.90806 0.90988 0.00055 0.00026 -0.00024
61.82889 0.90939 0.90883 0.91064 0.00054 0.00026 -0.00024
62.05620 0.91014 0.90959 0.91139 0.00054 0.00026 -0.00024
62.28351 0.91089 0.91034 0.91212 0.00054 0.00026 -0.00024
62.51082 0.91162 0.91108 0.91285 0.00053 0.00026 -0.00023
62.73813 0.91235 0.91181 0.91357 0.00053 0.00026 -0.00023
62.96545 0.91306 0.91253 0.91428 0.00053 0.00025 -0.00023
63.19276 0.91377 0.91324 0.91498 0.00052 0.00025 -0.00023
63.42007 0.91447 0.91394 0.91567 0.00052 0.00025 -0.00023
63.64738 0.91516 0.91463 0.91635 0.00052 0.00025 -0.00023
63.87469 0.91584 0.91531 0.91702 0.00051 0.00025 -0.00022
64.10201 0.91651 0.91598 0.91768 0.00051 0.00025 -0.00022
64.32932 0.91717 0.91665 0.91834 0.00051 0.00025 -0.00022
64.55663 0.91782 0.91731 0.91898 0.00050 0.00025 -0.00022
64.78394 0.91847 0.91795 0.91962 0.00050 0.00024 -0.00022
65.01125 0.91911 0.91859 0.92025 0.00050 0.00024 -0.00022
65.23857 0.91974 0.91923 0.92087 0.00049 0.00024 -0.00021
65.46588 0.92036 0.91985 0.92149 0.00049 0.00024 -0.00021
65.69319 0.92097 0.92047 0.92210 0.00049 0.00024 -0.00021
65.92050 0.92158 0.92108 0.92270 0.00048 0.00024 -0.00021
66.14781 0.92218 0.92168 0.92329 0.00048 0.00024 -0.00021
66.37513 0.92277 0.92228 0.92387 0.00048 0.00024 -0.00021
66.60244 0.92336 0.92286 0.92445 0.00047 0.00023 -0.00021
66.82975 0.92394 0.92344 0.92502 0.00047 0.00023 -0.00020
67.05706 0.92451 0.92402 0.92559 0.00047 0.00023 -0.00020
67.28438 0.92507 0.92459 0.92615 0.00047 0.00023 -0.00020
67.51169 0.92563 0.92515 0.92670 0.00046 0.00023 -0.00020
67.73900 0.92618 0.92570 0.92724 0.00046 0.00023 -0.00020
67.96631 0.92673 0.92625 0.92778 0.00046 0.00023 -0.00020
The outermost node in the dielectric function lies at epsilon= -1.0
--------------------------------------------------------------------------------------------------------
volume of typ 1: 9.7 %
volume of typ 2: 0.5 %
volume of typ 3: 0.8 %
volume of typ 4: 0.4 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 1.522 0.048 2.295
2 0.689 1.518 0.038 2.245
3 0.666 1.416 0.030 2.112
4 0.680 1.501 0.038 2.219
5 0.679 1.417 0.029 2.125
6 0.675 1.461 0.039 2.175
7 0.693 1.402 0.085 2.180
8 0.696 1.412 0.089 2.197
9 0.672 1.391 0.062 2.124
10 0.684 1.495 0.033 2.212
11 0.671 1.397 0.048 2.117
12 0.688 1.515 0.037 2.240
13 0.702 1.504 0.036 2.243
14 0.693 1.523 0.033 2.249
15 0.697 1.527 0.042 2.267
16 0.688 1.473 0.040 2.201
17 0.686 1.504 0.040 2.230
18 0.682 1.476 0.045 2.203
19 0.693 1.498 0.032 2.223
20 0.698 1.499 0.032 2.229
21 0.697 1.502 0.033 2.233
22 0.697 1.499 0.032 2.228
23 0.679 1.435 0.055 2.169
24 0.680 1.421 0.055 2.156
25 0.697 1.493 0.032 2.222
26 0.697 1.478 0.032 2.206
27 0.699 1.512 0.033 2.243
28 0.697 1.485 0.033 2.214
29 0.687 1.494 0.038 2.219
30 0.690 1.404 0.033 2.128
31 0.707 1.514 0.041 2.262
32 0.704 1.516 0.035 2.255
33 0.675 1.432 0.038 2.144
34 0.683 1.492 0.039 2.214
35 0.660 1.391 0.051 2.102
36 0.683 1.436 0.050 2.169
37 0.695 1.499 0.032 2.227
38 0.694 1.489 0.033 2.217
39 0.702 1.496 0.033 2.231
40 0.695 1.489 0.033 2.216
41 0.673 1.508 0.026 2.206
42 0.679 1.527 0.027 2.233
43 0.696 1.494 0.033 2.223
44 0.700 1.518 0.038 2.256
45 0.702 1.530 0.039 2.272
46 0.696 1.494 0.033 2.222
47 0.696 1.489 0.033 2.218
48 0.697 1.480 0.032 2.208
49 0.694 1.478 0.035 2.207
50 0.696 1.443 0.089 2.228
51 0.696 1.439 0.090 2.226
52 0.665 1.309 0.075 2.049
53 0.689 1.488 0.035 2.212
54 0.692 1.487 0.032 2.212
55 0.690 1.505 0.038 2.234
56 0.694 1.497 0.033 2.224
57 0.703 1.512 0.035 2.250
58 0.699 1.532 0.041 2.273
59 0.681 1.481 0.039 2.201
60 0.688 1.507 0.042 2.236
61 0.684 1.488 0.046 2.218
62 0.696 1.510 0.033 2.240
63 0.701 1.518 0.033 2.251
64 0.693 1.502 0.033 2.227
65 0.694 1.505 0.032 2.232
66 0.688 1.456 0.056 2.200
67 0.688 1.461 0.055 2.205
68 0.698 1.504 0.032 2.235
69 0.696 1.492 0.033 2.221
70 0.698 1.514 0.033 2.246
71 0.698 1.498 0.033 2.229
72 0.693 1.475 0.036 2.204
73 0.656 1.446 0.038 2.140
74 0.690 1.447 0.035 2.172
75 0.685 1.514 0.031 2.230
76 0.693 1.484 0.032 2.209
77 0.692 1.515 0.032 2.239
78 0.694 1.441 0.060 2.195
79 0.687 1.457 0.055 2.199
80 0.695 1.503 0.032 2.230
81 0.696 1.496 0.032 2.224
82 0.693 1.502 0.033 2.228
83 0.699 1.498 0.033 2.230
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110 0.693 1.478 0.058 2.229
111 0.701 1.518 0.033 2.251
112 0.694 1.504 0.039 2.238
113 0.705 1.531 0.034 2.270
114 0.706 1.521 0.035 2.262
115 0.692 1.475 0.036 2.204
116 0.657 1.455 0.038 2.150
117 0.697 1.463 0.036 2.196
118 0.674 1.473 0.030 2.177
119 0.701 1.501 0.034 2.236
120 0.677 1.451 0.035 2.163
121 0.670 1.471 0.036 2.177
122 0.694 1.454 0.075 2.223
123 0.702 1.499 0.032 2.233
124 0.702 1.522 0.034 2.257
125 0.698 1.487 0.030 2.215
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127 0.685 1.524 0.028 2.237
128 0.679 1.519 0.027 2.226
129 0.679 1.457 0.044 2.180
130 0.690 1.499 0.036 2.225
131 0.712 1.571 0.043 2.326
132 0.717 1.528 0.038 2.283
133 0.689 1.467 0.031 2.187
134 0.692 1.460 0.031 2.182
135 0.692 1.512 0.039 2.243
136 0.703 1.479 0.094 2.276
137 0.688 1.391 0.081 2.160
138 0.682 1.386 0.056 2.124
139 0.677 1.461 0.034 2.172
140 0.697 1.439 0.031 2.167
141 0.690 1.507 0.038 2.234
142 0.656 1.468 0.039 2.163
143 0.678 1.521 0.034 2.232
144 0.695 1.514 0.040 2.250
145 0.689 1.457 0.040 2.186
146 0.692 1.499 0.041 2.232
147 0.689 1.494 0.048 2.231
148 0.694 1.513 0.033 2.240
149 0.699 1.499 0.034 2.231
150 0.701 1.515 0.034 2.250
151 0.703 1.513 0.034 2.251
152 0.691 1.491 0.038 2.221
153 0.669 1.404 0.052 2.125
154 0.675 1.479 0.034 2.188
155 0.701 1.484 0.033 2.218
156 0.702 1.467 0.031 2.201
157 0.695 1.494 0.033 2.222
158 0.697 1.450 0.036 2.184
159 0.657 1.448 0.038 2.144
160 0.695 1.480 0.037 2.213
161 0.688 1.524 0.033 2.245
162 0.695 1.506 0.033 2.234
163 0.693 1.526 0.034 2.252
164 0.692 1.473 0.058 2.223
165 0.687 1.457 0.058 2.202
166 0.692 1.502 0.032 2.226
167 0.696 1.502 0.033 2.231
168 0.698 1.516 0.034 2.248
169 0.701 1.519 0.034 2.255
170 0.676 1.516 0.026 2.218
171 0.679 1.504 0.026 2.209
172 0.685 1.496 0.048 2.229
173 0.708 1.543 0.041 2.291
174 0.700 1.526 0.039 2.264
175 0.698 1.499 0.034 2.231
176 0.700 1.507 0.034 2.242
177 0.699 1.495 0.033 2.228
178 0.699 1.512 0.037 2.247
179 0.696 1.438 0.091 2.225
180 0.706 1.482 0.099 2.287
181 0.675 1.353 0.078 2.107
182 0.694 1.524 0.038 2.257
183 0.698 1.516 0.035 2.249
184 0.699 1.533 0.041 2.273
185 0.694 1.506 0.033 2.233
186 0.699 1.510 0.034 2.243
187 0.700 1.537 0.041 2.279
188 0.684 1.506 0.041 2.231
189 0.692 1.521 0.043 2.255
190 0.691 1.522 0.050 2.264
191 0.693 1.508 0.033 2.234
192 0.697 1.519 0.033 2.249
193 0.706 1.540 0.037 2.282
194 0.702 1.548 0.035 2.285
195 0.693 1.481 0.060 2.233
196 0.694 1.499 0.060 2.253
197 0.701 1.507 0.033 2.241
198 0.699 1.492 0.034 2.225
199 0.710 1.529 0.035 2.274
200 0.678 1.508 0.036 2.223
201 0.692 1.474 0.037 2.203
202 0.692 1.473 0.038 2.202
203 0.697 1.454 0.035 2.186
204 0.677 1.489 0.036 2.201
205 0.674 1.454 0.054 2.182
206 0.681 1.501 0.035 2.217
207 0.664 1.419 0.035 2.117
208 0.690 1.466 0.053 2.209
209 0.699 1.519 0.034 2.252
210 0.701 1.506 0.033 2.240
211 0.695 1.508 0.033 2.236
212 0.695 1.496 0.032 2.223
213 0.677 1.530 0.027 2.234
214 0.677 1.529 0.027 2.233
215 0.683 1.478 0.047 2.208
216 0.680 1.520 0.034 2.234
217 0.672 1.489 0.040 2.201
218 0.662 1.440 0.032 2.134
219 0.672 1.486 0.036 2.194
220 0.678 1.389 0.051 2.119
221 0.660 1.419 0.033 2.112
222 0.688 1.442 0.084 2.213
223 0.691 1.452 0.090 2.234
224 0.671 1.287 0.071 2.029
225 0.687 1.488 0.036 2.211
226 0.691 1.453 0.031 2.175
227 0.683 1.478 0.035 2.196
228 0.674 1.507 0.038 2.220
229 0.682 1.556 0.042 2.280
230 0.703 1.545 0.043 2.292
231 0.679 1.450 0.038 2.167
232 0.698 1.526 0.044 2.268
233 0.685 1.484 0.047 2.216
234 0.695 1.511 0.033 2.239
235 0.698 1.514 0.033 2.245
236 0.696 1.512 0.033 2.241
237 0.699 1.516 0.034 2.250
238 0.690 1.469 0.056 2.215
239 0.690 1.460 0.057 2.206
240 0.701 1.490 0.032 2.222
241 0.673 1.522 0.038 2.233
242 0.675 1.461 0.034 2.170
243 0.679 1.450 0.034 2.163
244 0.688 1.377 0.053 2.119
245 0.673 1.488 0.036 2.196
246 0.671 1.485 0.042 2.198
247 0.682 1.466 0.036 2.185
248 0.703 1.452 0.032 2.187
249 0.701 1.503 0.033 2.237
250 0.746 1.293 0.046 2.085
251 0.696 1.479 0.055 2.230
252 0.700 1.530 0.035 2.265
253 0.703 1.518 0.034 2.255
254 0.698 1.510 0.033 2.241
255 0.696 1.502 0.033 2.230
256 0.676 1.530 0.026 2.232
257 0.679 1.520 0.027 2.227
258 0.686 1.491 0.048 2.225
259 0.168 0.003 0.000 0.171
260 0.167 0.002 0.000 0.169
261 0.143 0.003 0.000 0.146
262 0.170 0.002 0.000 0.172
263 0.167 0.002 0.000 0.169
264 0.168 0.003 0.000 0.171
265 0.164 0.002 0.000 0.167
266 0.164 0.002 0.000 0.166
267 0.164 0.002 0.000 0.167
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269 0.167 0.002 0.000 0.169
270 0.165 0.002 0.000 0.168
271 0.167 0.002 0.000 0.169
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285 0.166 0.002 0.000 0.168
286 0.167 0.002 0.000 0.169
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288 0.164 0.002 0.000 0.166
289 0.164 0.002 0.000 0.167
290 0.164 0.002 0.000 0.166
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297 0.166 0.002 0.000 0.169
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300 0.166 0.002 0.000 0.168
301 0.164 0.002 0.000 0.166
302 0.165 0.002 0.000 0.167
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305 0.166 0.002 0.000 0.168
306 0.165 0.002 0.000 0.167
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309 0.163 0.002 0.000 0.165
310 0.168 0.003 0.000 0.170
311 0.165 0.002 0.000 0.167
312 0.164 0.002 0.000 0.166
313 0.165 0.002 0.000 0.167
314 0.166 0.002 0.000 0.168
315 0.165 0.002 0.000 0.167
316 0.166 0.002 0.000 0.168
317 0.145 0.003 0.000 0.148
318 0.161 0.002 0.000 0.163
319 0.166 0.002 0.000 0.169
320 0.162 0.002 0.000 0.165
321 0.165 0.002 0.000 0.167
322 0.165 0.002 0.000 0.167
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330 0.166 0.003 0.000 0.168
331 0.165 0.003 0.000 0.167
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333 0.168 0.002 0.000 0.170
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336 0.170 0.003 0.000 0.173
337 0.164 0.002 0.000 0.166
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339 0.163 0.002 0.000 0.166
340 0.166 0.002 0.000 0.168
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342 0.167 0.002 0.000 0.169
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344 0.165 0.002 0.000 0.167
345 0.168 0.002 0.000 0.170
346 0.169 0.003 0.000 0.172
347 0.165 0.002 0.000 0.168
348 0.163 0.002 0.000 0.165
349 0.166 0.002 0.000 0.168
350 0.164 0.003 0.000 0.167
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353 0.164 0.002 0.000 0.167
354 0.167 0.002 0.000 0.169
355 0.163 0.002 0.000 0.166
356 0.165 0.002 0.000 0.168
357 0.167 0.002 0.000 0.170
358 0.169 0.002 0.000 0.171
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361 0.165 0.002 0.000 0.167
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363 0.167 0.002 0.000 0.169
364 0.165 0.002 0.000 0.167
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369 0.167 0.002 0.000 0.170
370 0.166 0.002 0.000 0.169
371 0.165 0.002 0.000 0.167
372 0.168 0.002 0.000 0.170
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376 0.163 0.002 0.000 0.166
377 0.164 0.002 0.000 0.167
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380 0.165 0.002 0.000 0.168
381 0.163 0.002 0.000 0.165
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383 0.165 0.002 0.000 0.168
384 0.164 0.002 0.000 0.167
385 0.169 0.002 0.000 0.172
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388 0.166 0.002 0.000 0.169
389 0.165 0.002 0.000 0.168
390 0.162 0.002 0.000 0.165
391 0.161 0.003 0.000 0.164
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393 0.170 0.003 0.000 0.173
394 0.167 0.003 0.000 0.170
395 0.166 0.002 0.000 0.168
396 0.164 0.002 0.000 0.166
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399 0.165 0.002 0.000 0.167
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408 0.162 0.002 0.000 0.165
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410 0.162 0.002 0.000 0.164
411 0.167 0.003 0.000 0.170
412 0.166 0.003 0.000 0.168
413 0.165 0.002 0.000 0.167
414 0.170 0.002 0.000 0.172
415 0.164 0.002 0.000 0.166
416 0.165 0.002 0.000 0.167
417 0.163 0.002 0.000 0.165
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419 0.165 0.002 0.000 0.167
420 0.164 0.002 0.000 0.167
421 0.163 0.002 0.000 0.166
422 0.163 0.002 0.000 0.165
423 0.165 0.003 0.000 0.167
424 0.166 0.002 0.000 0.168
425 0.162 0.002 0.000 0.165
426 0.164 0.002 0.000 0.167
427 0.165 0.002 0.000 0.168
428 0.166 0.002 0.000 0.169
429 0.168 0.002 0.000 0.171
430 0.167 0.002 0.000 0.169
431 0.165 0.002 0.000 0.168
432 0.166 0.002 0.000 0.168
433 0.165 0.002 0.000 0.167
434 0.158 0.004 0.000 0.162
435 1.275 2.893 0.023 4.191
436 1.277 2.895 0.024 4.196
437 1.223 2.946 0.018 4.187
438 1.251 2.871 0.019 4.141
439 1.274 2.894 0.023 4.191
440 1.280 2.880 0.024 4.184
441 1.245 2.919 0.021 4.185
442 1.245 2.943 0.023 4.211
443 1.279 2.845 0.023 4.148
444 1.247 2.935 0.019 4.201
445 1.249 2.917 0.022 4.187
446 1.268 2.876 0.019 4.163
447 1.279 2.886 0.023 4.188
448 1.278 2.859 0.022 4.159
449 1.260 2.910 0.021 4.191
450 1.246 2.956 0.024 4.227
451 1.275 2.885 0.024 4.183
452 1.284 2.906 0.026 4.216
453 1.252 2.938 0.024 4.214
454 1.253 2.894 0.024 4.171
455 1.279 2.851 0.019 4.149
456 1.272 2.901 0.022 4.195
457 1.249 2.929 0.023 4.201
458 1.261 2.906 0.026 4.193
459 1.473 3.607 0.001 5.080
460 1.480 3.729 0.011 5.220
461 1.482 3.718 0.010 5.209
462 1.480 3.721 0.009 5.210
463 1.480 3.720 0.010 5.210
464 1.484 3.703 0.007 5.193
465 1.479 3.724 0.009 5.212
466 1.482 3.714 0.011 5.207
467 1.483 3.714 0.008 5.206
468 1.481 3.743 0.011 5.235
469 1.483 3.731 0.010 5.224
470 1.482 3.715 0.009 5.206
471 0.961 2.214 0.037 3.212
472 0.959 2.170 0.026 3.155
473 0.965 2.220 0.039 3.224
474 0.964 2.212 0.031 3.207
475 0.965 2.225 0.039 3.228
476 0.965 2.233 0.034 3.232
477 0.965 2.220 0.038 3.222
478 0.963 2.228 0.031 3.222
479 0.970 2.252 0.043 3.265
480 0.965 2.244 0.032 3.241
481 0.961 2.221 0.037 3.218
482 0.978 2.259 0.029 3.266
--------------------------------------------------
tot 266.81 524.38 11.53 802.72
total amount of memory used by VASP MPI-rank0 12769070. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 152609. kBytes
fftplans : 132868. kBytes
grid : 359604. kBytes
one-center: 1480. kBytes
wavefun : 12092509. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 16790.432
User time (sec): 16061.699
System time (sec): 728.733
Elapsed time (sec): 16786.050
Maximum memory used (kb): 25969608.
Average memory used (kb): N/A
Minor page faults: 4216363
Major page faults: 0
Voluntary context switches: 175026