vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.08.17 08:02:06
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Opt_BPDATFMB3_4Nmol-1
PREC = Accurate
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 10
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 300
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73 0.72
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: Opt_BPDATFMB3_4Nmol-1
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 0.054 0.381 0.442- 4 1.35 2 1.37 7 1.52
2 0.005 0.374 0.478- 1 1.37 3 1.40 8 1.55
3 0.992 0.414 0.523- 361 1.09 2 1.40 6 1.44
4 0.092 0.426 0.448- 362 1.08 1 1.35 5 1.40
5 0.083 0.467 0.493- 363 1.08 4 1.40 6 1.43
6 0.033 0.462 0.531- 5 1.43 3 1.44 9 1.55
7 0.057 0.331 0.396- 513 1.49 538 1.50 1 1.52
8 0.971 0.317 0.459- 537 1.50 513 1.53 2 1.55
9 0.026 0.510 0.580- 10 1.42 12 1.45 6 1.55 601 1.73
10 0.977 0.509 0.620- 364 1.09 11 1.39 9 1.42
11 0.973 0.554 0.661- 14 1.38 10 1.39 16 1.55
12 0.070 0.556 0.585- 365 1.09 13 1.41 9 1.45
13 0.063 0.601 0.628- 366 1.10 14 1.37 12 1.41
14 0.014 0.599 0.664- 13 1.37 11 1.38 15 1.53
15 0.997 0.643 0.713- 540 1.50 514 1.50 14 1.53
16 0.925 0.564 0.710- 514 1.50 539 1.50 11 1.55
17 0.908 0.649 0.791- 20 1.39 18 1.39 514 1.49
18 0.860 0.620 0.816- 368 1.09 19 1.39 17 1.39
19 0.829 0.647 0.862- 367 1.08 18 1.39 22 1.40
20 0.927 0.704 0.812- 369 1.09 21 1.39 17 1.39
21 0.896 0.731 0.858- 20 1.39 22 1.40 30 1.54
22 0.846 0.703 0.882- 19 1.40 21 1.40 23 1.54
23 0.811 0.733 0.932- 26 1.39 24 1.41 22 1.54
24 0.764 0.704 0.960- 25 1.40 23 1.41 29 1.53
25 0.735 0.730 0.008- 370 1.09 28 1.39 24 1.40
26 0.826 0.790 0.949- 371 1.09 23 1.39 27 1.40
27 0.797 0.817 0.997- 372 1.09 26 1.40 28 1.40
28 0.752 0.786 0.027- 397 1.09 25 1.39 27 1.40
29 0.745 0.642 0.940- 589 1.49 588 1.49 590 1.49 24 1.53
30 0.917 0.791 0.882- 587 1.49 586 1.49 585 1.49 21 1.54
31 0.936 0.611 0.896- 34 1.37 32 1.38 37 1.55
32 0.974 0.659 0.900- 31 1.38 33 1.41 38 1.56 624 1.76
33 0.965 0.706 0.940- 373 1.09 32 1.41 36 1.44
34 0.888 0.606 0.932- 374 1.09 31 1.37 35 1.42
35 0.876 0.651 0.973- 375 1.09 34 1.42 36 1.44
36 0.914 0.702 0.978- 33 1.44 35 1.44 39 1.57
37 0.958 0.567 0.848- 515 1.49 542 1.50 31 1.55
38 0.025 0.650 0.853- 541 1.49 515 1.50 32 1.56 624 1.61
39 0.899 0.751 0.024- 40 1.43 42 1.44 36 1.57
40 0.936 0.801 0.034- 376 1.09 41 1.41 39 1.43
41 0.919 0.841 0.079- 44 1.38 40 1.41 46 1.56
42 0.846 0.744 0.059- 377 1.09 43 1.43 39 1.44
43 0.831 0.787 0.103- 378 1.09 44 1.39 42 1.43
44 0.869 0.834 0.112- 41 1.38 43 1.39 45 1.56
45 0.863 0.887 0.157- 544 1.50 516 1.51 44 1.56
46 0.953 0.898 0.099- 543 1.50 516 1.53 41 1.56
47 0.930 0.982 0.186- 50 1.40 48 1.41 516 1.55
48 0.985 0.010 0.183- 380 1.09 47 1.41 49 1.42
49 0.998 0.059 0.220- 379 1.08 52 1.41 48 1.42
50 0.887 0.003 0.225- 381 1.09 47 1.40 51 1.41
51 0.899 0.053 0.262- 52 1.40 50 1.41 60 1.53
52 0.954 0.080 0.260- 51 1.40 49 1.41 53 1.57
53 0.969 0.134 0.302- 54 1.40 56 1.42 52 1.57
54 0.021 0.166 0.294- 53 1.40 55 1.40 59 1.54
55 0.032 0.217 0.327- 382 1.09 54 1.40 58 1.41
56 0.929 0.151 0.347- 383 1.08 57 1.42 53 1.42
57 0.941 0.201 0.383- 384 1.09 58 1.40 56 1.42
58 0.992 0.235 0.372- 57 1.40 55 1.41 513 1.53
59 0.066 0.146 0.246- 594 1.49 596 1.49 595 1.49 54 1.54
60 0.851 0.076 0.303- 593 1.49 591 1.49 592 1.49 51 1.53
61 0.316 0.200 0.154- 62 1.37 64 1.38 67 1.54
62 0.275 0.195 0.199- 61 1.37 63 1.39 68 1.56
63 0.272 0.236 0.245- 385 1.09 62 1.39 66 1.43
64 0.357 0.244 0.152- 386 1.09 61 1.38 65 1.42
65 0.357 0.288 0.198- 387 1.09 64 1.42 66 1.44
66 0.315 0.283 0.245- 63 1.43 65 1.44 69 1.56
67 0.308 0.148 0.111- 546 1.50 517 1.51 61 1.54
68 0.235 0.140 0.188- 545 1.50 517 1.51 62 1.56
69 0.315 0.329 0.297- 70 1.42 72 1.44 66 1.56
70 0.272 0.325 0.343- 388 1.09 71 1.38 69 1.42
71 0.273 0.367 0.387- 74 1.37 70 1.38 76 1.54
72 0.358 0.376 0.298- 389 1.09 73 1.43 69 1.44
73 0.359 0.417 0.347- 390 1.09 74 1.38 72 1.43
74 0.315 0.412 0.389- 71 1.37 73 1.38 75 1.56
75 0.303 0.452 0.444- 548 1.50 518 1.52 74 1.56
76 0.231 0.373 0.440- 547 1.50 518 1.51 71 1.54
77 0.216 0.452 0.529- 78 1.40 80 1.41 518 1.53
78 0.166 0.422 0.549- 392 1.10 79 1.40 77 1.40
79 0.133 0.443 0.597- 391 1.08 78 1.40 82 1.41
80 0.235 0.504 0.558- 393 1.09 77 1.41 81 1.42
81 0.201 0.526 0.605- 82 1.40 80 1.42 90 1.54
82 0.150 0.497 0.625- 81 1.40 79 1.41 83 1.56
83 0.113 0.522 0.677- 84 1.41 86 1.41 82 1.56
84 0.065 0.491 0.700- 85 1.40 83 1.41 89 1.54
85 0.033 0.513 0.748- 394 1.09 88 1.39 84 1.40
86 0.128 0.577 0.702- 395 1.08 87 1.39 83 1.41
87 0.096 0.599 0.750- 396 1.09 88 1.39 86 1.39
88 0.048 0.568 0.772- 87 1.39 85 1.39 515 1.50
89 0.047 0.431 0.673- 601 1.49 602 1.49 600 1.49 84 1.54
90 0.220 0.584 0.637- 599 1.49 598 1.49 597 1.49 81 1.54
91 0.503 0.625 0.591- 92 1.38 94 1.39 97 1.56
92 0.543 0.596 0.556- 91 1.38 93 1.41 98 1.57
93 0.584 0.556 0.580- 399 1.09 92 1.41 96 1.44
94 0.501 0.617 0.652- 400 1.08 91 1.39 95 1.41
95 0.541 0.577 0.678- 401 1.09 94 1.41 96 1.43
96 0.582 0.545 0.643- 95 1.43 93 1.44 99 1.54
97 0.462 0.666 0.553- 550 1.50 519 1.50 91 1.56
98 0.533 0.615 0.490- 549 1.50 519 1.53 92 1.57
99 0.623 0.500 0.674- 100 1.42 102 1.44 96 1.54
100 0.667 0.468 0.642- 402 1.09 101 1.39 99 1.42
101 0.701 0.428 0.673- 104 1.38 100 1.39 106 1.55
102 0.616 0.490 0.736- 403 1.09 103 1.41 99 1.44
103 0.650 0.448 0.765- 404 1.09 104 1.37 102 1.41
104 0.692 0.418 0.733- 103 1.37 101 1.38 105 1.54
105 0.735 0.370 0.755- 552 1.50 520 1.51 104 1.54
106 0.752 0.389 0.650- 551 1.50 520 1.51 101 1.55
107 0.821 0.305 0.701- 110 1.39 108 1.40 520 1.52
108 0.852 0.294 0.649- 406 1.09 107 1.40 109 1.40
109 0.897 0.251 0.647- 405 1.08 112 1.39 108 1.40
110 0.834 0.273 0.752- 407 1.08 107 1.39 111 1.40
111 0.879 0.230 0.751- 110 1.40 112 1.43 120 1.54
112 0.910 0.218 0.697- 109 1.39 111 1.43 113 1.56
113 0.958 0.169 0.695- 116 1.40 114 1.44 112 1.56
114 0.988 0.153 0.641- 115 1.38 113 1.44 119 1.54
115 0.030 0.109 0.641- 408 1.09 114 1.38 118 1.39
116 0.973 0.138 0.747- 409 1.08 117 1.40 113 1.40
117 0.017 0.094 0.746- 410 1.09 118 1.39 116 1.40
118 0.044 0.079 0.693- 435 1.08 115 1.39 117 1.39
119 0.976 0.185 0.582- 608 1.49 607 1.49 606 1.50 114 1.54
120 0.894 0.196 0.808- 604 1.49 603 1.49 605 1.49 111 1.54
121 0.081 0.138 0.930- 124 1.36 122 1.37 127 1.52
122 0.080 0.128 0.990- 121 1.37 123 1.39 128 1.56
123 0.117 0.087 0.017- 411 1.09 122 1.39 126 1.43
124 0.118 0.108 0.893- 412 1.09 121 1.36 125 1.40
125 0.156 0.065 0.917- 413 1.09 124 1.40 126 1.43 653 1.61 623 1.70
126 0.156 0.055 0.979- 123 1.43 125 1.43 129 1.54 623 1.56
127 0.037 0.186 0.913- 521 1.50 554 1.50 121 1.52
128 0.033 0.170 0.018- 553 1.49 521 1.52 122 1.56
129 0.200 0.009 0.004- 130 1.41 132 1.43 126 1.54 623 1.67
130 0.199 0.991 0.064- 414 1.09 131 1.38 129 1.41
131 0.237 0.947 0.081- 134 1.37 130 1.38 136 1.53
132 0.243 0.983 0.964- 415 1.08 133 1.41 129 1.43
133 0.281 0.939 0.985- 416 1.09 134 1.37 132 1.41
134 0.278 0.922 0.043- 133 1.37 131 1.37 135 1.55
135 0.315 0.875 0.076- 556 1.50 522 1.50 134 1.55
136 0.244 0.919 0.142- 555 1.49 522 1.52 131 1.53
137 0.321 0.840 0.190- 138 1.39 140 1.40 522 1.53
138 0.312 0.858 0.249- 418 1.07 139 1.39 137 1.39
139 0.338 0.828 0.295- 417 1.09 138 1.39 142 1.39 614 1.73
140 0.357 0.791 0.179- 419 1.09 141 1.40 137 1.40
141 0.382 0.759 0.226- 140 1.40 142 1.40 150 1.53
142 0.372 0.778 0.285- 139 1.39 141 1.40 143 1.54
143 0.400 0.745 0.337- 144 1.39 146 1.40 142 1.54
144 0.378 0.756 0.394- 143 1.39 145 1.41 149 1.57
145 0.406 0.730 0.443- 420 1.09 144 1.41 148 1.41
146 0.446 0.705 0.329- 421 1.08 143 1.40 147 1.41
147 0.472 0.677 0.378- 422 1.08 148 1.40 146 1.41
148 0.453 0.689 0.435- 147 1.40 145 1.41 519 1.55
149 0.322 0.796 0.401- 612 1.46 614 1.49 613 1.49 144 1.57
150 0.419 0.704 0.214- 609 1.48 610 1.49 611 1.49 141 1.53
151 0.351 0.715 0.824- 154 1.37 152 1.37 157 1.53
152 0.394 0.687 0.791- 151 1.37 153 1.39 158 1.55
153 0.435 0.649 0.816- 423 1.09 152 1.39 156 1.43
154 0.344 0.705 0.884- 424 1.09 151 1.37 155 1.41
155 0.384 0.665 0.912- 425 1.08 154 1.41 156 1.44
156 0.430 0.637 0.878- 153 1.43 155 1.44 159 1.56
157 0.315 0.756 0.785- 558 1.49 523 1.50 151 1.53
158 0.388 0.706 0.725- 557 1.49 523 1.50 152 1.55
159 0.473 0.594 0.911- 160 1.42 162 1.44 156 1.56
160 0.523 0.570 0.882- 426 1.09 161 1.39 159 1.42
161 0.561 0.535 0.916- 164 1.37 160 1.39 166 1.54
162 0.463 0.581 0.972- 427 1.08 163 1.41 159 1.44
163 0.502 0.544 0.003- 428 1.08 164 1.36 162 1.41
164 0.550 0.522 0.974- 163 1.36 161 1.37 165 1.54
165 0.598 0.480 0.999- 524 1.49 560 1.50 164 1.54
166 0.619 0.504 0.897- 559 1.50 524 1.53 161 1.54
167 0.697 0.432 0.954- 168 1.39 170 1.41 524 1.52
168 0.733 0.425 0.905- 430 1.09 167 1.39 169 1.40
169 0.783 0.389 0.909- 429 1.08 168 1.40 172 1.41
170 0.711 0.404 0.009- 431 1.09 171 1.41 167 1.41
171 0.762 0.368 0.013- 172 1.40 170 1.41 180 1.56
172 0.799 0.362 0.963- 171 1.40 169 1.41 173 1.56
173 0.856 0.323 0.967- 174 1.40 176 1.41 172 1.56
174 0.889 0.312 0.915- 175 1.39 173 1.40 179 1.53
175 0.937 0.274 0.917- 432 1.09 174 1.39 178 1.39
176 0.874 0.299 0.021- 433 1.09 177 1.41 173 1.41
177 0.923 0.260 0.023- 434 1.09 178 1.41 176 1.41
178 0.954 0.247 0.970- 175 1.39 177 1.41 521 1.52
179 0.871 0.340 0.856- 619 1.49 618 1.49 620 1.49 174 1.53
180 0.777 0.336 0.071- 617 1.49 615 1.49 616 1.49 171 1.56
181 0.546 0.958 0.494- 184 1.37 182 1.38 187 1.55
182 0.504 0.914 0.498- 181 1.38 183 1.39 188 1.55
183 0.468 0.906 0.547- 437 1.09 182 1.39 186 1.43
184 0.557 0.996 0.540- 438 1.09 181 1.37 185 1.40
185 0.521 0.992 0.591- 439 1.09 184 1.40 186 1.42
186 0.476 0.947 0.595- 185 1.42 183 1.43 189 1.54
187 0.576 0.957 0.433- 562 1.50 525 1.51 181 1.55
188 0.504 0.877 0.439- 561 1.50 525 1.51 182 1.55
189 0.438 0.946 0.651- 190 1.43 192 1.44 186 1.54
190 0.391 0.904 0.659- 440 1.09 191 1.40 189 1.43
191 0.358 0.909 0.711- 194 1.38 190 1.40 196 1.56
192 0.450 0.989 0.697- 441 1.09 193 1.41 189 1.44
193 0.416 0.991 0.748- 442 1.09 194 1.38 192 1.41
194 0.370 0.951 0.754- 191 1.38 193 1.38 195 1.54
195 0.325 0.946 0.805- 564 1.50 526 1.52 194 1.54
196 0.303 0.872 0.731- 563 1.49 526 1.51 191 1.56
197 0.230 0.875 0.829- 200 1.38 198 1.43 526 1.55
198 0.198 0.822 0.818- 444 1.09 197 1.43 199 1.43 558 1.68
199 0.155 0.803 0.860- 443 1.08 202 1.41 198 1.43
200 0.216 0.910 0.877- 445 1.08 197 1.38 201 1.40
201 0.171 0.892 0.916- 202 1.39 200 1.40 210 1.53
202 0.145 0.836 0.912- 201 1.39 199 1.41 203 1.57
203 0.105 0.814 0.963- 206 1.41 204 1.41 202 1.57
204 0.073 0.761 0.960- 203 1.41 205 1.41 209 1.53
205 0.036 0.743 0.007- 446 1.09 208 1.40 204 1.41
206 0.100 0.849 0.015- 447 1.08 207 1.40 203 1.41
207 0.063 0.832 0.061- 448 1.09 208 1.40 206 1.40
208 0.030 0.780 0.058- 473 1.09 207 1.40 205 1.40
209 0.077 0.721 0.906- 624 1.49 626 1.49 625 1.50 204 1.53 541 1.59
210 0.151 0.934 0.965- 623 1.48 622 1.49 621 1.50 201 1.53
211 0.844 0.694 0.635- 212 1.38 214 1.38 217 1.55
212 0.851 0.739 0.675- 211 1.38 213 1.38 218 1.54
213 0.818 0.743 0.726- 449 1.09 212 1.38 216 1.42
214 0.803 0.649 0.644- 450 1.09 211 1.38 215 1.42
215 0.768 0.652 0.695- 451 1.09 214 1.42 216 1.44
216 0.775 0.699 0.737- 213 1.42 215 1.44 219 1.55
217 0.887 0.702 0.583- 566 1.50 527 1.51 211 1.55
218 0.899 0.782 0.653- 565 1.50 527 1.50 212 1.54
219 0.736 0.702 0.793- 220 1.44 222 1.44 216 1.55
220 0.742 0.749 0.835- 452 1.09 221 1.40 219 1.44
221 0.705 0.748 0.885- 224 1.38 220 1.40 226 1.57
222 0.693 0.656 0.804- 453 1.09 223 1.42 219 1.44
223 0.656 0.658 0.854- 454 1.09 224 1.38 222 1.42 589 1.79
224 0.663 0.704 0.893- 223 1.38 221 1.38 225 1.54
225 0.629 0.716 0.951- 528 1.50 568 1.50 224 1.54
226 0.702 0.793 0.938- 567 1.51 528 1.52 221 1.57
227 0.634 0.795 0.038- 228 1.39 230 1.40 528 1.52
228 0.658 0.848 0.060- 456 1.09 227 1.39 229 1.41
229 0.641 0.868 0.116- 455 1.08 228 1.41 232 1.41
230 0.591 0.765 0.070- 457 1.09 227 1.40 231 1.40
231 0.571 0.787 0.125- 230 1.40 232 1.41 240 1.54
232 0.599 0.836 0.150- 231 1.41 229 1.41 233 1.57
233 0.584 0.857 0.215- 236 1.41 234 1.42 232 1.57
234 0.613 0.906 0.241- 235 1.41 233 1.42 239 1.54
235 0.603 0.921 0.300- 458 1.09 238 1.40 234 1.41
236 0.543 0.825 0.249- 459 1.08 237 1.41 233 1.41
237 0.531 0.841 0.308- 460 1.09 238 1.40 236 1.41
238 0.561 0.889 0.334- 235 1.40 237 1.40 525 1.53
239 0.656 0.943 0.203- 632 1.49 630 1.49 631 1.50 234 1.54
240 0.521 0.754 0.159- 627 1.49 629 1.49 628 1.50 231 1.54
241 0.426 0.031 0.990- 244 1.37 242 1.38 247 1.54
242 0.393 0.984 0.009- 243 1.36 241 1.38 248 1.52 576 1.69
243 0.365 0.983 0.063- 461 1.09 242 1.36 246 1.40
244 0.433 0.082 0.023- 462 1.10 241 1.37 245 1.42
245 0.404 0.084 0.079- 463 1.09 244 1.42 246 1.45
246 0.370 0.033 0.099- 243 1.40 245 1.45 249 1.54
247 0.452 0.018 0.928- 570 1.50 529 1.51 241 1.54
248 0.395 0.934 0.964- 569 1.50 529 1.51 242 1.52 641 1.59
249 0.338 0.034 0.159- 252 1.42 250 1.42 246 1.54
250 0.306 0.984 0.179- 464 1.08 251 1.39 249 1.42
251 0.275 0.987 0.232- 254 1.37 250 1.39 256 1.55
252 0.339 0.086 0.195- 465 1.09 249 1.42 253 1.43
253 0.307 0.088 0.249- 466 1.09 254 1.39 252 1.43
254 0.275 0.038 0.266- 251 1.37 253 1.39 255 1.56
255 0.236 0.028 0.322- 572 1.50 530 1.52 254 1.56
256 0.237 0.939 0.262- 530 1.50 571 1.50 251 1.55 555 1.65
257 0.174 0.932 0.364- 260 1.40 258 1.41 530 1.54
258 0.155 0.874 0.351- 468 1.09 259 1.40 257 1.41
259 0.117 0.844 0.390- 467 1.09 262 1.40 258 1.40
260 0.156 0.959 0.417- 469 1.09 257 1.40 261 1.41
261 0.119 0.929 0.456- 260 1.41 262 1.42 270 1.55
262 0.097 0.871 0.442- 259 1.40 261 1.42 263 1.56
263 0.053 0.839 0.483- 266 1.39 264 1.42 262 1.56
264 0.027 0.784 0.467- 265 1.39 263 1.42 269 1.54
265 0.985 0.758 0.504- 470 1.08 268 1.39 264 1.39
266 0.037 0.866 0.537- 471 1.08 263 1.39 267 1.39
267 0.996 0.839 0.573- 472 1.09 268 1.39 266 1.39
268 0.969 0.786 0.557- 265 1.39 267 1.39 527 1.51
269 0.044 0.753 0.409- 637 1.49 638 1.49 636 1.49 264 1.54
270 0.101 0.959 0.515- 635 1.49 633 1.49 634 1.49 261 1.55
271 0.657 0.305 0.261- 274 1.37 272 1.37 277 1.53
272 0.689 0.275 0.218- 273 1.37 271 1.37 278 1.54
273 0.664 0.230 0.186- 475 1.09 272 1.37 276 1.40
274 0.599 0.292 0.274- 476 1.09 271 1.37 275 1.41
275 0.572 0.246 0.242- 477 1.09 274 1.41 276 1.44
276 0.605 0.214 0.198- 273 1.40 275 1.44 279 1.52
277 0.697 0.353 0.288- 574 1.50 531 1.51 271 1.53
278 0.752 0.299 0.214- 573 1.50 531 1.50 272 1.54
279 0.577 0.163 0.165- 280 1.43 282 1.43 276 1.52
280 0.609 0.132 0.120- 478 1.09 281 1.38 279 1.43
281 0.581 0.087 0.091- 284 1.38 280 1.38 286 1.55
282 0.517 0.146 0.178- 479 1.10 283 1.41 279 1.43
283 0.490 0.099 0.147- 480 1.09 284 1.38 282 1.41
284 0.523 0.071 0.104- 281 1.38 283 1.38 285 1.54
285 0.504 0.020 0.063- 576 1.49 532 1.51 284 1.54
286 0.604 0.047 0.040- 575 1.51 532 1.51 281 1.55
287 0.556 0.959 0.975- 288 1.39 290 1.41 532 1.52
288 0.607 0.950 0.942- 482 1.09 289 1.39 287 1.39
289 0.608 0.909 0.897- 481 1.08 288 1.39 292 1.40
290 0.505 0.926 0.962- 483 1.09 287 1.41 291 1.41
291 0.505 0.886 0.914- 292 1.40 290 1.41 300 1.55
292 0.558 0.876 0.883- 291 1.40 289 1.40 293 1.54
293 0.560 0.829 0.834- 294 1.40 296 1.41 292 1.54
294 0.609 0.828 0.795- 293 1.40 295 1.41 299 1.55
295 0.610 0.785 0.749- 484 1.09 294 1.41 298 1.41
296 0.513 0.789 0.827- 485 1.09 297 1.40 293 1.41
297 0.516 0.746 0.782- 486 1.09 296 1.40 298 1.41
298 0.564 0.745 0.743- 511 1.09 297 1.41 295 1.41
299 0.660 0.873 0.803- 642 1.49 644 1.49 643 1.49 294 1.55
300 0.448 0.852 0.897- 641 1.48 640 1.49 639 1.49 291 1.55
301 0.318 0.894 0.565- 304 1.36 302 1.38 307 1.52
302 0.270 0.867 0.593- 301 1.38 303 1.40 308 1.55
303 0.245 0.815 0.571- 487 1.09 302 1.40 306 1.43
304 0.346 0.870 0.518- 488 1.09 301 1.36 305 1.40
305 0.325 0.817 0.496- 489 1.08 304 1.40 306 1.44 612 1.79
306 0.272 0.790 0.519- 303 1.43 305 1.44 309 1.56 612 1.71
307 0.333 0.952 0.597- 533 1.48 578 1.50 301 1.52
308 0.253 0.904 0.648- 577 1.50 533 1.51 302 1.55
309 0.248 0.733 0.488- 310 1.43 312 1.44 612 1.49 306 1.56
310 0.188 0.715 0.494- 490 1.09 311 1.40 309 1.43
311 0.167 0.673 0.453- 314 1.38 310 1.40 316 1.56
312 0.286 0.703 0.446- 491 1.09 313 1.41 309 1.44 612 1.53
313 0.263 0.660 0.408- 492 1.09 314 1.37 312 1.41
314 0.204 0.647 0.412- 313 1.37 311 1.38 315 1.54
315 0.169 0.603 0.373- 580 1.50 534 1.51 314 1.54
316 0.104 0.647 0.446- 579 1.50 534 1.52 311 1.56
317 0.054 0.567 0.370- 318 1.40 320 1.41 534 1.55
318 0.998 0.571 0.395- 494 1.09 317 1.40 319 1.41
319 0.950 0.536 0.374- 493 1.08 322 1.40 318 1.41
320 0.063 0.528 0.321- 495 1.09 317 1.41 321 1.41
321 0.016 0.494 0.299- 320 1.41 322 1.43 330 1.54
322 0.959 0.497 0.326- 319 1.40 321 1.43 323 1.57
323 0.906 0.458 0.305- 326 1.41 324 1.42 322 1.57
324 0.851 0.461 0.336- 325 1.38 323 1.42 329 1.53
325 0.804 0.426 0.319- 496 1.09 324 1.38 328 1.38
326 0.911 0.418 0.257- 497 1.09 323 1.41 327 1.42
327 0.863 0.380 0.243- 498 1.10 328 1.41 326 1.42
328 0.810 0.385 0.274- 325 1.38 327 1.41 531 1.51
329 0.842 0.503 0.388- 649 1.49 650 1.49 648 1.49 324 1.53
330 0.028 0.453 0.246- 645 1.49 646 1.49 647 1.49 321 1.54
331 0.469 0.560 0.195- 332 1.37 334 1.38 337 1.55
332 0.495 0.535 0.146- 333 1.37 331 1.37 338 1.53
333 0.468 0.493 0.112- 499 1.09 332 1.37 336 1.41
334 0.413 0.544 0.214- 500 1.09 331 1.38 335 1.42
335 0.382 0.501 0.180- 501 1.09 334 1.42 336 1.43
336 0.410 0.475 0.129- 333 1.41 335 1.43 339 1.52
337 0.512 0.605 0.223- 582 1.50 535 1.50 331 1.55
338 0.557 0.561 0.137- 581 1.49 535 1.50 332 1.53
339 0.378 0.428 0.094- 340 1.43 342 1.44 336 1.52
340 0.404 0.402 0.043- 502 1.09 341 1.37 339 1.43
341 0.374 0.357 0.015- 340 1.37 344 1.38 346 1.55
342 0.320 0.408 0.113- 503 1.09 343 1.41 339 1.44
343 0.292 0.362 0.083- 504 1.09 344 1.37 342 1.41
344 0.320 0.337 0.036- 343 1.37 341 1.38 345 1.52
345 0.299 0.285 0.998- 536 1.49 584 1.50 344 1.52
346 0.392 0.321 0.960- 536 1.50 583 1.50 341 1.55
347 0.340 0.229 0.907- 350 1.37 348 1.39 536 1.47
348 0.382 0.222 0.862- 506 1.09 347 1.39 349 1.39
349 0.374 0.179 0.819- 505 1.08 348 1.39 352 1.40
350 0.292 0.192 0.910- 507 1.09 351 1.36 347 1.37
351 0.284 0.149 0.868- 350 1.36 352 1.39 360 1.51
352 0.324 0.143 0.821- 351 1.39 349 1.40 353 1.53
353 0.313 0.096 0.773- 354 1.40 356 1.41 352 1.53
354 0.354 0.087 0.728- 355 1.36 353 1.40 359 1.53
355 0.345 0.043 0.688- 508 1.09 354 1.36 358 1.38
356 0.261 0.061 0.776- 509 1.09 357 1.40 353 1.41
357 0.255 0.014 0.735- 510 1.09 358 1.38 356 1.40
358 0.297 0.006 0.692- 355 1.38 357 1.38 533 1.48
359 0.409 0.126 0.722- 656 1.49 655 1.49 654 1.49 354 1.53
360 0.232 0.108 0.873- 652 1.49 653 1.49 651 1.49 351 1.51
361 0.953 0.410 0.550- 3 1.09
362 0.130 0.429 0.418- 4 1.08
363 0.114 0.503 0.499- 5 1.08
364 0.943 0.474 0.617- 10 1.09
365 0.108 0.556 0.556- 12 1.09
366 0.096 0.636 0.633- 13 1.10
367 0.792 0.625 0.882- 19 1.08
368 0.846 0.577 0.799- 18 1.09
369 0.966 0.725 0.793- 20 1.09
370 0.699 0.707 0.030- 25 1.09
371 0.860 0.815 0.926- 26 1.09
372 0.810 0.861 0.012- 27 1.09
373 0.995 0.743 0.941- 33 1.09
374 0.859 0.567 0.928- 34 1.09
375 0.837 0.648 0.002- 35 1.09
376 0.975 0.809 0.007- 40 1.09
377 0.817 0.706 0.052- 42 1.09
378 0.791 0.782 0.130- 43 1.09
379 0.040 0.081 0.218- 49 1.08
380 0.019 0.994 0.152- 48 1.09
381 0.844 0.982 0.227- 50 1.09
382 0.072 0.242 0.320- 55 1.09
383 0.889 0.125 0.355- 56 1.08
384 0.911 0.214 0.418- 57 1.09
385 0.239 0.232 0.280- 63 1.09
386 0.389 0.247 0.116- 64 1.09
387 0.388 0.324 0.197- 65 1.09
388 0.239 0.290 0.343- 70 1.09
389 0.391 0.380 0.263- 72 1.09
390 0.393 0.451 0.350- 73 1.09
391 0.095 0.419 0.613- 79 1.08
392 0.151 0.381 0.527- 78 1.10
393 0.275 0.526 0.543- 80 1.09
394 0.996 0.488 0.767- 85 1.09
395 0.164 0.603 0.684- 86 1.08
396 0.109 0.641 0.770- 87 1.09
397 0.730 0.807 0.064- 28 1.09
398 0.238 0.073 0.110- 517 1.07
399 0.617 0.533 0.552- 93 1.09
400 0.469 0.640 0.678- 94 1.08
401 0.541 0.571 0.726- 95 1.09
402 0.674 0.475 0.595- 100 1.09
403 0.583 0.516 0.761- 102 1.09
404 0.644 0.439 0.812- 103 1.09
405 0.921 0.243 0.606- 109 1.08
406 0.842 0.319 0.609- 108 1.09
407 0.810 0.282 0.792- 110 1.08
408 0.051 0.096 0.600- 115 1.09
409 0.952 0.149 0.788- 116 1.08
410 0.029 0.071 0.786- 117 1.09
411 0.115 0.079 0.064- 123 1.09
412 0.118 0.117 0.845- 124 1.09
413 0.185 0.040 0.888- 125 1.09
414 0.169 0.012 0.095- 130 1.09
415 0.245 0.999 0.919- 132 1.08
416 0.313 0.918 0.955- 133 1.09
417 0.332 0.844 0.340- 139 1.09
418 0.286 0.897 0.257- 138 1.07
419 0.366 0.777 0.134- 140 1.09
420 0.391 0.741 0.488- 145 1.09
421 0.463 0.696 0.285- 146 1.08
422 0.508 0.645 0.371- 147 1.08
423 0.471 0.629 0.790- 153 1.09
424 0.310 0.727 0.909- 154 1.09
425 0.379 0.655 0.958- 155 1.08
426 0.532 0.578 0.835- 160 1.09
427 0.424 0.599 0.994- 162 1.08
428 0.495 0.534 0.050- 163 1.08
429 0.811 0.383 0.870- 169 1.08
430 0.721 0.446 0.864- 168 1.09
431 0.683 0.410 0.047- 170 1.09
432 0.961 0.264 0.877- 175 1.09
433 0.851 0.310 0.062- 176 1.09
434 0.938 0.241 0.065- 177 1.09
435 0.077 0.044 0.692- 118 1.08
436 0.322 0.772 0.684- 523 1.07
437 0.436 0.871 0.550- 183 1.09
438 0.592 0.028 0.538- 184 1.09
439 0.527 0.022 0.628- 185 1.09
440 0.382 0.870 0.626- 190 1.09
441 0.487 0.020 0.691- 192 1.09
442 0.425 0.024 0.783- 193 1.09
443 0.130 0.762 0.853- 199 1.08
444 0.205 0.797 0.777- 198 1.09
445 0.239 0.950 0.885- 200 1.08
446 0.011 0.702 0.005- 205 1.09
447 0.127 0.889 0.019- 206 1.08
448 0.058 0.861 0.100- 207 1.09
449 0.825 0.780 0.757- 213 1.09
450 0.799 0.613 0.612- 214 1.09
451 0.734 0.618 0.703- 215 1.09
452 0.774 0.784 0.828- 220 1.09
453 0.689 0.619 0.773- 222 1.09
454 0.622 0.625 0.861- 223 1.09
455 0.660 0.909 0.134- 229 1.08
456 0.690 0.873 0.034- 228 1.09
457 0.572 0.724 0.053- 230 1.09
458 0.627 0.958 0.321- 235 1.09
459 0.520 0.787 0.230- 236 1.08
460 0.499 0.817 0.334- 237 1.09
461 0.340 0.945 0.077- 243 1.09
462 0.459 0.119 0.007- 244 1.10
463 0.407 0.123 0.106- 245 1.09
464 0.306 0.943 0.153- 250 1.08
465 0.365 0.124 0.181- 252 1.09
466 0.307 0.128 0.276- 253 1.09
467 0.103 0.799 0.380- 259 1.09
468 0.170 0.852 0.311- 258 1.09
469 0.171 0.004 0.427- 260 1.09
470 0.966 0.716 0.492- 265 1.08
471 0.057 0.907 0.550- 266 1.08
472 0.984 0.859 0.616- 267 1.09
473 0.001 0.767 0.094- 208 1.09
474 0.441 0.932 0.872- 529 1.07
475 0.689 0.208 0.152- 273 1.09
476 0.575 0.317 0.307- 274 1.09
477 0.526 0.234 0.251- 275 1.09
478 0.655 0.144 0.110- 280 1.09
479 0.492 0.169 0.213- 282 1.10
480 0.445 0.085 0.157- 283 1.09
481 0.649 0.902 0.872- 289 1.08
482 0.647 0.976 0.952- 288 1.09
483 0.466 0.930 0.990- 290 1.09
484 0.648 0.784 0.719- 295 1.09
485 0.475 0.790 0.857- 296 1.09
486 0.480 0.714 0.778- 297 1.09
487 0.207 0.795 0.592- 303 1.09
488 0.384 0.893 0.497- 304 1.09
489 0.349 0.795 0.461- 305 1.08
490 0.159 0.733 0.528- 310 1.09
491 0.333 0.714 0.445- 312 1.09
492 0.292 0.637 0.376- 313 1.09
493 0.907 0.539 0.395- 319 1.08
494 0.990 0.601 0.432- 318 1.09
495 0.107 0.525 0.301- 320 1.09
496 0.762 0.430 0.343- 325 1.09
497 0.952 0.417 0.232- 326 1.09
498 0.868 0.347 0.208- 327 1.10
499 0.489 0.474 0.074- 333 1.09
500 0.393 0.564 0.253- 334 1.09
501 0.338 0.487 0.192- 335 1.09
502 0.447 0.417 0.026- 340 1.09
503 0.299 0.430 0.150- 342 1.09
504 0.248 0.346 0.097- 343 1.09
505 0.406 0.174 0.784- 349 1.08
506 0.421 0.251 0.861- 348 1.09
507 0.261 0.196 0.946- 350 1.09
508 0.376 0.037 0.652- 355 1.09
509 0.227 0.069 0.808- 356 1.09
510 0.216 0.985 0.738- 357 1.09
511 0.565 0.712 0.708- 298 1.09
512 0.605 0.632 0.192- 535 1.07
513 0.005 0.291 0.407- 7 1.49 8 1.53 58 1.53
514 0.941 0.621 0.741- 17 1.49 15 1.50 16 1.50
515 0.013 0.593 0.822- 37 1.49 88 1.50 38 1.50
516 0.916 0.926 0.149- 45 1.51 46 1.53 47 1.55
517 0.256 0.111 0.132- 398 1.07 67 1.51 68 1.51
518 0.249 0.427 0.474- 76 1.51 75 1.52 77 1.53
519 0.481 0.658 0.489- 97 1.50 98 1.53 148 1.55
520 0.772 0.351 0.702- 106 1.51 105 1.51 107 1.52
521 0.005 0.204 0.968- 127 1.50 128 1.52 178 1.52
522 0.294 0.875 0.139- 135 1.50 136 1.52 137 1.53
523 0.338 0.750 0.723- 436 1.07 158 1.50 157 1.50
524 0.641 0.470 0.950- 165 1.49 167 1.52 166 1.53
525 0.548 0.907 0.398- 188 1.51 187 1.51 238 1.53
526 0.283 0.896 0.790- 196 1.51 195 1.52 197 1.55
527 0.922 0.758 0.595- 218 1.50 217 1.51 268 1.51
528 0.654 0.770 0.979- 225 1.50 227 1.52 226 1.52
529 0.431 0.956 0.912- 474 1.07 247 1.51 248 1.51 641 1.75
530 0.213 0.964 0.319- 256 1.50 255 1.52 257 1.54
531 0.757 0.348 0.260- 278 1.50 328 1.51 277 1.51
532 0.555 0.006 0.023- 285 1.51 286 1.51 287 1.52
533 0.294 0.957 0.649- 358 1.48 307 1.48 308 1.51
534 0.106 0.603 0.395- 315 1.51 316 1.52 317 1.55
535 0.567 0.605 0.186- 512 1.07 337 1.50 338 1.50
536 0.345 0.275 0.952- 347 1.47 345 1.49 346 1.50
537 0.916 0.294 0.486- 8 1.50
538 0.103 0.325 0.349- 7 1.50
539 0.872 0.526 0.723- 16 1.50
540 0.030 0.698 0.730- 15 1.50
541 0.075 0.691 0.842- 38 1.49 625 1.52 209 1.59
542 0.929 0.510 0.830- 37 1.50
543 0.010 0.922 0.075- 46 1.50
544 0.814 0.896 0.201- 45 1.50
545 0.184 0.120 0.226- 68 1.50
546 0.345 0.136 0.057- 67 1.50
547 0.180 0.333 0.454- 76 1.50
548 0.337 0.507 0.461- 75 1.50
549 0.568 0.594 0.437- 98 1.50
550 0.413 0.704 0.574- 97 1.50
551 0.776 0.387 0.589- 106 1.50
552 0.739 0.346 0.816- 105 1.50
553 0.018 0.174 0.083- 128 1.49
554 0.026 0.209 0.852- 127 1.50 604 1.68
555 0.207 0.934 0.195- 136 1.49 256 1.65 571 1.65
556 0.365 0.839 0.051- 135 1.50
557 0.424 0.685 0.674- 158 1.49
558 0.266 0.796 0.804- 157 1.49 198 1.68
559 0.647 0.509 0.837- 166 1.50
560 0.601 0.456 0.061- 165 1.50
561 0.466 0.824 0.425- 188 1.50
562 0.623 0.999 0.411- 187 1.50
563 0.275 0.822 0.697- 196 1.49
564 0.325 0.983 0.860- 195 1.50
565 0.919 0.837 0.683- 218 1.50
566 0.893 0.663 0.529- 217 1.50
567 0.740 0.847 0.946- 226 1.51
568 0.579 0.679 0.975- 225 1.50
569 0.365 0.875 0.970- 248 1.50 641 1.51
570 0.490 0.058 0.891- 247 1.50
571 0.225 0.878 0.239- 256 1.50 555 1.65
572 0.224 0.072 0.369- 255 1.50
573 0.800 0.278 0.174- 278 1.50
574 0.679 0.396 0.336- 277 1.50
575 0.665 0.049 0.012- 286 1.51
576 0.445 0.990 0.064- 285 1.49 242 1.69
577 0.205 0.890 0.692- 308 1.50
578 0.379 0.996 0.578- 307 1.50
579 0.050 0.664 0.481- 316 1.50
580 0.193 0.567 0.323- 315 1.50
581 0.600 0.545 0.089- 338 1.49
582 0.502 0.641 0.278- 337 1.50
583 0.447 0.329 0.923- 346 1.50
584 0.243 0.251 0.006- 345 1.50
585 0.874 0.838 0.864- 30 1.49
586 0.921 0.788 0.948- 30 1.49
587 0.977 0.805 0.858- 30 1.49
588 0.691 0.624 0.973- 29 1.49
589 0.730 0.644 0.875- 29 1.49 223 1.79
590 0.793 0.599 0.950- 29 1.49
591 0.864 0.056 0.365- 60 1.49
592 0.850 0.142 0.301- 60 1.49
593 0.793 0.052 0.284- 60 1.49
594 0.116 0.189 0.244- 59 1.49
595 0.089 0.086 0.263- 59 1.49
596 0.036 0.143 0.187- 59 1.49
597 0.178 0.632 0.621- 90 1.49
598 0.220 0.574 0.702- 90 1.49
599 0.281 0.601 0.617- 90 1.49
600 0.993 0.407 0.704- 89 1.49
601 0.033 0.439 0.609- 89 1.49 9 1.73
602 0.096 0.388 0.679- 89 1.49
603 0.880 0.132 0.800- 120 1.49
604 0.957 0.204 0.823- 120 1.49 554 1.68
605 0.857 0.220 0.858- 120 1.49
606 0.008 0.153 0.534- 119 1.50
607 0.911 0.185 0.568- 119 1.49
608 0.998 0.247 0.585- 119 1.49
609 0.482 0.717 0.220- 150 1.48 627 1.50
610 0.402 0.657 0.257- 150 1.49
611 0.406 0.683 0.153- 150 1.49
612 0.283 0.771 0.447- 149 1.46 309 1.49 312 1.53 306 1.71 305 1.79
613 0.339 0.857 0.419- 149 1.49
614 0.288 0.798 0.345- 149 1.49 139 1.73
615 0.797 0.274 0.058- 180 1.49
616 0.825 0.368 0.103- 180 1.49
617 0.723 0.332 0.110- 180 1.49
618 0.912 0.318 0.809- 179 1.49
619 0.809 0.323 0.842- 179 1.49
620 0.877 0.406 0.860- 179 1.49
621 0.087 0.924 0.978- 210 1.50
622 0.187 0.924 0.019- 210 1.49
623 0.159 0.996 0.944- 210 1.48 126 1.56 129 1.67 125 1.70
624 0.049 0.663 0.919- 209 1.49 38 1.61 32 1.76
625 0.045 0.750 0.855- 209 1.50 541 1.52
626 0.141 0.711 0.890- 209 1.49
627 0.548 0.719 0.208- 240 1.49 609 1.50
628 0.479 0.799 0.183- 240 1.50
629 0.489 0.714 0.117- 240 1.49
630 0.675 0.996 0.238- 239 1.49
631 0.710 0.907 0.188- 239 1.50
632 0.626 0.962 0.148- 239 1.49
633 0.036 0.965 0.519- 270 1.49
634 0.123 0.923 0.566- 270 1.49
635 0.129 0.019 0.518- 270 1.49
636 0.003 0.702 0.399- 269 1.49
637 0.039 0.795 0.359- 269 1.49
638 0.106 0.730 0.413- 269 1.49
639 0.448 0.842 0.831- 300 1.49
640 0.446 0.794 0.928- 300 1.49
641 0.395 0.887 0.912- 300 1.48 569 1.51 248 1.59 529 1.75
642 0.697 0.875 0.748- 299 1.49
643 0.635 0.933 0.815- 299 1.49
644 0.698 0.854 0.854- 299 1.49
645 0.014 0.391 0.262- 330 1.49
646 0.990 0.471 0.194- 330 1.49
647 0.091 0.458 0.229- 330 1.49
648 0.781 0.496 0.411- 329 1.49
649 0.885 0.487 0.436- 329 1.49
650 0.852 0.565 0.369- 329 1.49
651 0.186 0.125 0.829- 360 1.49
652 0.251 0.046 0.862- 360 1.49
653 0.206 0.112 0.934- 360 1.49 125 1.61
654 0.441 0.108 0.667- 359 1.49
655 0.393 0.189 0.718- 359 1.49
656 0.448 0.115 0.774- 359 1.49
LATTYP: Found a simple cubic cell.
ALAT = 22.5975359100
Lattice vectors:
A1 = ( 22.5975359100, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 22.5975359100, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 22.5975359100)
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 : 11539.4007
direct lattice vectors reciprocal lattice vectors
22.597535910 0.000000000 0.000000000 0.044252612 0.000000000 0.000000000
0.000000000 22.597535910 0.000000000 0.000000000 0.044252612 0.000000000
0.000000000 0.000000000 22.597535910 0.000000000 0.000000000 0.044252612
length of vectors
22.597535910 22.597535910 22.597535910 0.044252612 0.044252612 0.044252612
position of ions in fractional coordinates (direct lattice)
0.053594060 0.380699870 0.441985070
0.005026850 0.373979530 0.477833260
0.992146570 0.414487910 0.522960070
0.092427560 0.425689010 0.447961840
0.083250980 0.467105590 0.492901130
0.033227900 0.462378840 0.531100610
0.056535540 0.331216010 0.396305510
0.970907090 0.317323960 0.458891880
0.025611930 0.509715090 0.580187960
0.976576970 0.508851080 0.619717720
0.972874160 0.553981210 0.661274130
0.069601870 0.555955900 0.585308840
0.063063320 0.600800280 0.628337320
0.014309820 0.598760650 0.664315570
0.997100350 0.642777550 0.712862260
0.925029830 0.564119990 0.709501510
0.908298320 0.648895370 0.790552200
0.859738110 0.620481870 0.815605410
0.828958750 0.647165190 0.861671880
0.926901850 0.703544660 0.811954720
0.896138280 0.730652210 0.857856190
0.846245070 0.702773520 0.882195900
0.810882660 0.733360900 0.931718770
0.764049720 0.703609150 0.960205230
0.735114120 0.730123970 0.007855890
0.826237140 0.790380850 0.949488980
0.797448110 0.816639480 0.997418780
0.752025050 0.786362530 0.026791230
0.744613070 0.641896150 0.939559530
0.916994380 0.791073870 0.881977020
0.936313420 0.610967890 0.896369420
0.974182200 0.658695580 0.899659340
0.964955580 0.705572030 0.939681220
0.887524400 0.605671040 0.931706560
0.875672550 0.651082110 0.973356000
0.914173400 0.701705380 0.977846290
0.957685030 0.567468130 0.848083640
0.024500690 0.650298510 0.853408730
0.898681250 0.750780800 0.024473060
0.935762660 0.801408190 0.033730930
0.919489690 0.841455250 0.078552810
0.845906150 0.743831360 0.059459990
0.830848650 0.786610830 0.103370620
0.868653070 0.834432580 0.111541100
0.862605830 0.886560630 0.156595420
0.952588870 0.898498600 0.099216800
0.929870540 0.981721150 0.186102010
0.985328220 0.009919270 0.182917250
0.997566900 0.059078350 0.219872140
0.886833600 0.003374670 0.225053620
0.898923940 0.052539070 0.261608770
0.954350500 0.080065710 0.259759040
0.968674000 0.133683710 0.301889310
0.020775400 0.165834770 0.293565660
0.031878310 0.216678700 0.327482480
0.928754770 0.150885260 0.347314090
0.941069440 0.201240610 0.382542670
0.991825620 0.234751680 0.371523240
0.065866320 0.145706730 0.246426980
0.851077880 0.075862380 0.303178420
0.315889890 0.199507190 0.154450900
0.274562920 0.195447750 0.198867190
0.272232020 0.236061890 0.245139680
0.357114020 0.244389050 0.151979780
0.356805140 0.287676490 0.197745030
0.314508970 0.283289380 0.245354970
0.308121350 0.147639450 0.110659950
0.234593900 0.140354510 0.187953160
0.314907220 0.329356660 0.296797510
0.272255540 0.325439530 0.342621120
0.273496480 0.367452730 0.387067350
0.358497090 0.376089230 0.298415590
0.358856830 0.417177730 0.346691300
0.314845790 0.412029280 0.388940120
0.302730720 0.452473280 0.443629740
0.230875580 0.373150700 0.439940150
0.215947830 0.451632090 0.528708620
0.165572700 0.421643930 0.548949610
0.133324120 0.443450100 0.597217850
0.234755890 0.503769740 0.557614490
0.201251830 0.526437410 0.605436870
0.150380710 0.496518930 0.624882950
0.113030790 0.522340800 0.676932720
0.064621620 0.490547870 0.699835390
0.032831310 0.513233870 0.747728180
0.128057520 0.577495630 0.701934840
0.096092740 0.599433780 0.749785670
0.048066290 0.567964880 0.771754270
0.046701490 0.430788120 0.672581120
0.220399650 0.583876750 0.636712050
0.502578910 0.624876230 0.590978930
0.542863580 0.595792800 0.555744930
0.584425470 0.555750670 0.579660640
0.500520600 0.616913050 0.651748860
0.540890120 0.577370640 0.678154560
0.582181590 0.545462290 0.642564790
0.462382080 0.665522570 0.552527820
0.533142950 0.614827950 0.489627240
0.623061970 0.500426900 0.673525190
0.666933340 0.468457590 0.641907400
0.700956680 0.428240310 0.673364410
0.615682320 0.490490110 0.736071630
0.650498860 0.447840950 0.765370780
0.692067200 0.417766870 0.732828190
0.734948000 0.369543730 0.754559430
0.751861750 0.388602340 0.650493010
0.821058570 0.304841230 0.700996420
0.852300020 0.294025860 0.648582080
0.896648710 0.250667180 0.646850870
0.834432490 0.273039510 0.751952150
0.878944870 0.230122640 0.751006090
0.909792790 0.217895650 0.697360980
0.958433430 0.168721960 0.695053130
0.988054440 0.153497880 0.640947690
0.029670620 0.108540900 0.640776510
0.973423710 0.138231070 0.746897130
0.016508440 0.093833820 0.745510200
0.044068940 0.078991150 0.692535540
0.975508470 0.185190820 0.581755130
0.893595360 0.196280380 0.808317670
0.081491520 0.138168070 0.929827390
0.080185530 0.128434970 0.989838500
0.116645140 0.086785910 0.016724920
0.117924470 0.107942100 0.892608900
0.155785530 0.065298740 0.916744720
0.156378830 0.055022860 0.979375540
0.036822340 0.185791940 0.912931030
0.033067680 0.169657390 0.018413450
0.200416630 0.009290960 0.004039870
0.198956790 0.991320860 0.063791380
0.237492830 0.947032420 0.081035870
0.242514240 0.983474170 0.964459340
0.281374820 0.938712250 0.984557180
0.277651800 0.921998070 0.042881850
0.315466130 0.875406480 0.076277040
0.243785650 0.919241230 0.142457430
0.321384520 0.839885870 0.190347240
0.312218580 0.858334300 0.248505440
0.338175880 0.828100660 0.295105630
0.357331390 0.790711440 0.179057220
0.381959150 0.759128090 0.226298740
0.372269560 0.778051500 0.284506310
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0.377617460 0.755522770 0.393775730
0.405573260 0.729587830 0.443394020
0.446437150 0.705051890 0.329024250
0.472385940 0.676614150 0.378019990
0.452535540 0.689046640 0.435159490
0.321654330 0.795715350 0.401235800
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0.351435940 0.714934580 0.824141690
0.394092320 0.687084300 0.790957750
0.435467660 0.649063120 0.816257490
0.344497380 0.704847330 0.883666420
0.383702950 0.665044530 0.911536580
0.430178410 0.637196910 0.878212990
0.314956640 0.756486580 0.784689840
0.387699030 0.706260430 0.725267250
0.473254330 0.594463160 0.910826180
0.523300310 0.569620810 0.882013730
0.560864830 0.534529770 0.915743750
0.462729080 0.580993500 0.972135370
0.502067940 0.544087350 0.003423360
0.549605540 0.521658250 0.974109590
0.597998190 0.480414530 0.998886820
0.618641420 0.504306590 0.896663340
0.696648470 0.432005000 0.954419150
0.732638630 0.424583400 0.905236080
0.783296920 0.389185970 0.909075780
0.711113450 0.403959610 0.008501030
0.761836380 0.368120330 0.012511300
0.798590250 0.361503250 0.962918590
0.855851000 0.323486640 0.966803210
0.888674280 0.311879020 0.915312980
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0.953703020 0.247288690 0.969993120
0.871341950 0.340057820 0.856064720
0.777028670 0.335678390 0.071338860
0.545681940 0.957878150 0.494118830
0.504039700 0.913540790 0.497598160
0.468296380 0.906254170 0.547334940
0.556531050 0.995969180 0.540227660
0.520981850 0.991564430 0.591015070
0.476378140 0.947238120 0.595017530
0.575964440 0.956773080 0.432725230
0.504110840 0.877410600 0.439172690
0.438354410 0.945861250 0.651440800
0.391357900 0.904338460 0.659313110
0.357618990 0.909237510 0.710969340
0.450470860 0.988958640 0.696666370
0.415635180 0.991094300 0.748200360
0.369792760 0.951180270 0.753549230
0.325422730 0.945580390 0.804936640
0.302848820 0.871747320 0.730725260
0.230163700 0.875368920 0.828852040
0.197869950 0.822162790 0.817849080
0.155164320 0.802629690 0.860207220
0.215580530 0.909586850 0.877196120
0.170830110 0.892080360 0.916085930
0.145189340 0.836405770 0.911522750
0.104769260 0.814048210 0.963495170
0.072758700 0.760522820 0.960063950
0.035782760 0.743408680 0.007432060
0.100213100 0.848898870 0.014886340
0.062628890 0.832259560 0.061131070
0.030413430 0.779665540 0.057511020
0.077238340 0.720704530 0.905522760
0.150956780 0.934074740 0.965051910
0.843977690 0.693879430 0.635182120
0.850936030 0.739356640 0.675056570
0.817958060 0.743437130 0.726275610
0.803391440 0.649165680 0.643737460
0.767543920 0.651569840 0.695373260
0.774943810 0.699217180 0.737124500
0.887238340 0.702486290 0.582752950
0.899217170 0.782074790 0.653095010
0.735806310 0.701606850 0.793413810
0.741686040 0.749050200 0.835221540
0.704849080 0.748183180 0.884817070
0.692839710 0.655905040 0.803518330
0.655697660 0.658372180 0.853879400
0.663214730 0.704406020 0.893151960
0.628718920 0.715570900 0.950884630
0.702016730 0.792755260 0.937824680
0.633824650 0.795387050 0.038078140
0.657922470 0.847707220 0.060196370
0.640833040 0.868279420 0.116485270
0.590543190 0.765021630 0.070354000
0.571452520 0.786509620 0.125353940
0.599329430 0.836361090 0.150437350
0.584202940 0.856501920 0.215388360
0.613123810 0.905924410 0.240767310
0.602644240 0.921081510 0.300475050
0.542801820 0.824644120 0.249323570
0.531315150 0.841150140 0.308220300
0.561343930 0.889013890 0.333867710
0.656291540 0.943169790 0.203468690
0.521364380 0.754326820 0.158761720
0.426017740 0.031356130 0.989669380
0.393435540 0.983771540 0.009408210
0.365145550 0.983270020 0.062659810
0.432624200 0.081820120 0.022657030
0.403593700 0.084006440 0.078505000
0.369604580 0.033406810 0.098653850
0.451833890 0.017562760 0.928150130
0.394534160 0.934380440 0.963968460
0.337673530 0.034281680 0.158980420
0.305859200 0.983594160 0.178666870
0.275090840 0.987382490 0.231686700
0.339268950 0.086086000 0.194757130
0.306790060 0.088015520 0.248919140
0.275301430 0.037668430 0.265560570
0.236238910 0.027708630 0.321778040
0.236600610 0.939137320 0.261962960
0.173913630 0.931765370 0.363684230
0.154915150 0.873757370 0.350909710
0.116938750 0.843693110 0.389701530
0.156277770 0.959049420 0.416633060
0.118983090 0.928763330 0.456295660
0.097351700 0.871397890 0.441611620
0.053028310 0.839281000 0.483338880
0.027318900 0.784412900 0.467288690
0.985396250 0.758301220 0.504290050
0.037285060 0.865517250 0.536800250
0.995632860 0.838585030 0.573448670
0.968897680 0.785839320 0.556509000
0.044157230 0.753157520 0.409280700
0.101373380 0.958827070 0.515292890
0.657242620 0.305117240 0.260707990
0.688537670 0.274633890 0.218394290
0.664011070 0.229887720 0.186026780
0.599236390 0.292334660 0.273706010
0.572131620 0.245643550 0.242237330
0.605265530 0.213849860 0.198315310
0.696717600 0.352731590 0.288473100
0.752031590 0.298947550 0.214484790
0.576760200 0.162769170 0.164883810
0.609139140 0.131893750 0.120156740
0.580622990 0.086735150 0.090627750
0.517001670 0.145960580 0.178240430
0.490411870 0.099008310 0.146920870
0.523231740 0.071005940 0.103592620
0.503645030 0.019815150 0.063365920
0.604491830 0.046868380 0.039950160
0.555830400 0.959023840 0.974744840
0.607286710 0.950251050 0.942143660
0.608372490 0.908776720 0.896688650
0.504909690 0.925596880 0.962210300
0.505139390 0.885612440 0.914384460
0.557530200 0.876206100 0.882823130
0.559929280 0.829309150 0.833511560
0.608602210 0.827620900 0.794896860
0.610482600 0.785342760 0.749298730
0.513230130 0.788814040 0.826773630
0.515599320 0.746010770 0.782133590
0.563838110 0.744515310 0.742930110
0.659837120 0.872646310 0.802822180
0.447999660 0.851777010 0.896515120
0.317741260 0.894120760 0.565419470
0.270464980 0.866946090 0.593067110
0.245201230 0.815091020 0.570858460
0.345819940 0.870326640 0.517825650
0.325117840 0.816501760 0.495563170
0.272244210 0.789788490 0.519336100
0.332667040 0.951886310 0.596536970
0.252603010 0.903847420 0.648188330
0.247932240 0.733188300 0.487865310
0.187860330 0.714917420 0.493742810
0.167235050 0.672509780 0.453260620
0.286094450 0.703080750 0.446444270
0.263152660 0.659833560 0.408098250
0.204049230 0.646705110 0.411913780
0.168848690 0.602994540 0.373077340
0.103608660 0.647306210 0.445747550
0.053720910 0.566695410 0.369662230
0.997502820 0.570911710 0.395363710
0.950465130 0.536002610 0.373993900
0.062825530 0.528434070 0.321428770
0.015788530 0.494054070 0.298973050
0.959025190 0.497066750 0.326394950
0.905560430 0.457838030 0.305317150
0.850906110 0.460908290 0.335942230
0.804028410 0.425751550 0.319365640
0.911214820 0.418266970 0.257396330
0.863420190 0.380306800 0.242833110
0.809546090 0.385495880 0.273956280
0.842297770 0.502862510 0.388314230
0.027606750 0.453116890 0.245586740
0.469218120 0.559618040 0.195294470
0.495210100 0.534757290 0.146362400
0.467514360 0.492944170 0.112366110
0.413192400 0.543880870 0.213674740
0.382498750 0.500859090 0.179908990
0.410224680 0.475038850 0.129065180
0.512198720 0.604919740 0.223396090
0.557143190 0.560747150 0.137438700
0.377684410 0.427777660 0.093654160
0.404334140 0.401853650 0.042708790
0.374107490 0.356875030 0.015368570
0.320218620 0.408369040 0.112939800
0.291787410 0.361725600 0.083185330
0.320262850 0.336830530 0.035999820
0.299330490 0.285329780 0.998482390
0.392262380 0.320504940 0.960370890
0.340348690 0.228592530 0.906834220
0.382253110 0.222373130 0.862213600
0.374037670 0.179175900 0.819046130
0.292477130 0.191525550 0.909808730
0.284307660 0.148715870 0.868012270
0.323908990 0.142903610 0.821420410
0.312674980 0.096145390 0.773484320
0.353673130 0.087324270 0.728039170
0.344929840 0.043111490 0.687879120
0.261454770 0.060558490 0.775832850
0.254516430 0.014333560 0.735488710
0.296918760 0.005960730 0.692084600
0.409236970 0.125539980 0.722189130
0.231566140 0.107666050 0.872940680
0.952557130 0.409989800 0.550455500
0.129920380 0.429483100 0.418371140
0.114405630 0.502955320 0.498789910
0.943376400 0.474139650 0.617451790
0.108000040 0.556177830 0.556090540
0.096038610 0.636022530 0.632998690
0.791936020 0.624619250 0.881690900
0.845881770 0.577248030 0.799178800
0.965507550 0.725016870 0.792650720
0.699174920 0.706891890 0.030278900
0.860340720 0.814606130 0.925712610
0.810446570 0.860633060 0.011991690
0.995082150 0.743430690 0.941490580
0.858527250 0.567482270 0.927888340
0.837251260 0.647631720 0.002168550
0.975001300 0.808770370 0.006785480
0.817277020 0.705637330 0.052225500
0.790693300 0.781735290 0.129803290
0.040390890 0.080588120 0.217542910
0.018907570 0.993895770 0.152324830
0.843515050 0.982065480 0.226929930
0.071831200 0.242362130 0.319594300
0.888883580 0.125371520 0.355314500
0.911167510 0.213759980 0.418390480
0.239365730 0.231979460 0.280143010
0.389092640 0.246589770 0.115942600
0.388433480 0.324158650 0.196733750
0.239429390 0.290325840 0.342800160
0.390739030 0.380314480 0.262800290
0.392980580 0.451089720 0.350266880
0.095261970 0.419051360 0.613359310
0.151210190 0.381023730 0.526720150
0.274925250 0.526463230 0.543244330
0.996120890 0.488179340 0.766512580
0.164017110 0.603350960 0.683753310
0.108903190 0.641236600 0.770209390
0.729936210 0.806643960 0.064484140
0.237887210 0.073048050 0.110472560
0.617082110 0.533460470 0.551731710
0.468633860 0.640208510 0.678496260
0.540794300 0.571299690 0.726222720
0.673516750 0.475250210 0.594614780
0.583206660 0.516097960 0.760864590
0.644446310 0.438920670 0.812428120
0.920820020 0.242778850 0.606163020
0.842226430 0.319385450 0.609052160
0.810119520 0.281528080 0.792465580
0.051257580 0.096373000 0.599629370
0.951601410 0.148813090 0.788134740
0.028769440 0.070972180 0.786104900
0.114726560 0.078603400 0.064210390
0.117536180 0.116679020 0.845376750
0.184551130 0.039530760 0.887864880
0.168867870 0.011830460 0.095308010
0.244876690 0.998871620 0.919057260
0.313004560 0.918246470 0.954736240
0.332363410 0.844113710 0.340216530
0.285602820 0.896524500 0.257341900
0.365983930 0.776920190 0.133681890
0.391259710 0.741023140 0.487923080
0.462505740 0.695880630 0.284822510
0.507752680 0.644951120 0.371361740
0.470723030 0.629408200 0.789862700
0.309563840 0.726966630 0.908757680
0.378682760 0.655406380 0.958302800
0.531890810 0.577625440 0.835226580
0.424418130 0.599245260 0.994451490
0.494834960 0.534069500 0.049648920
0.810675920 0.383000410 0.870405470
0.721421200 0.446471020 0.863547680
0.682981970 0.410184620 0.047106480
0.961442670 0.264444920 0.876790190
0.850832830 0.309586970 0.061873520
0.937810590 0.241331720 0.064550170
0.076930510 0.044031000 0.691525160
0.322114910 0.772331590 0.683993740
0.435573240 0.871002320 0.549713820
0.591832750 0.028426720 0.537760540
0.527225030 0.022419950 0.627552720
0.382263520 0.870124550 0.626448060
0.486858840 0.020269180 0.690867000
0.424643160 0.023624260 0.782859140
0.130236090 0.762356370 0.852584080
0.205378450 0.796640370 0.777474970
0.239250310 0.950292980 0.884968580
0.011419870 0.701672110 0.005144700
0.126585980 0.888702370 0.018948250
0.058396180 0.860555820 0.100151890
0.824825420 0.779502330 0.757367960
0.798966480 0.613086600 0.611980610
0.734385730 0.617570870 0.703290340
0.773603060 0.784466570 0.828364870
0.689012010 0.619112730 0.772528220
0.621970940 0.624806930 0.861319870
0.659560940 0.908728100 0.133594330
0.689773660 0.872692710 0.033907750
0.571980960 0.724057840 0.052707730
0.626806490 0.957640620 0.320660720
0.519725860 0.787188580 0.230242610
0.498832280 0.816650290 0.334170510
0.339813990 0.944917630 0.076684450
0.459427150 0.118864740 0.006606740
0.406816920 0.123463010 0.105852880
0.306019580 0.943072100 0.153025790
0.365482280 0.123918450 0.180754040
0.306635020 0.127762430 0.276210430
0.102953000 0.798607540 0.379514430
0.169938110 0.852052380 0.310685260
0.171432950 0.003721790 0.427121180
0.965612160 0.716362910 0.492256890
0.057337210 0.906902540 0.549900410
0.984162460 0.858770280 0.615502800
0.000958790 0.766956090 0.093706140
0.440627260 0.932448380 0.872391980
0.689055610 0.207534440 0.151567690
0.575013490 0.317335700 0.307135580
0.526389350 0.233853500 0.251169920
0.654988990 0.143532990 0.109877820
0.492171210 0.169443360 0.212644200
0.445282500 0.085270980 0.156619830
0.648859090 0.901576030 0.872069970
0.646833120 0.975844660 0.952248010
0.465650460 0.930471830 0.989648700
0.648021330 0.784206880 0.718799620
0.475222930 0.790447710 0.856525100
0.480046150 0.713532500 0.778027830
0.206723410 0.794911420 0.591932690
0.383502590 0.892732100 0.497429330
0.349278050 0.794634680 0.460563220
0.159200540 0.733017680 0.528147480
0.333020540 0.713928890 0.444945830
0.291581160 0.637480320 0.376096240
0.907400640 0.539127630 0.394639120
0.990018690 0.601229890 0.432065130
0.106590720 0.525158040 0.301360460
0.761809530 0.429861280 0.342560340
0.951700150 0.417202110 0.231502430
0.868449240 0.346853570 0.208098360
0.489194380 0.474042430 0.073668760
0.393243690 0.563650270 0.252823640
0.337924880 0.487415570 0.192443580
0.447138020 0.417166170 0.026094210
0.298670010 0.429785540 0.150403370
0.248276000 0.345813090 0.097243440
0.406307660 0.173687770 0.784075610
0.421060140 0.250826380 0.861145420
0.260791850 0.196296410 0.945982190
0.376383850 0.037108490 0.651945820
0.227301030 0.069444760 0.808398280
0.216274330 0.985232130 0.738059650
0.565105220 0.711708420 0.707550700
0.605387150 0.632148850 0.192144200
0.005384000 0.290747260 0.407113540
0.941088690 0.620532860 0.740622100
0.012517050 0.593306380 0.821650650
0.915906990 0.925955540 0.148844330
0.256233650 0.111439340 0.131708800
0.248508540 0.427384430 0.474378370
0.481310600 0.658485090 0.489192210
0.772264820 0.351323560 0.701992280
0.005010180 0.203962430 0.968049850
0.294357880 0.874902690 0.139242400
0.337977730 0.750063970 0.722566480
0.641245970 0.469792250 0.950150150
0.548302240 0.906504150 0.398093050
0.282720880 0.896079180 0.789705620
0.921717580 0.758312940 0.595191310
0.654049350 0.769816250 0.979277880
0.431226290 0.955997080 0.912252230
0.213455140 0.964489050 0.318787970
0.756646690 0.347652340 0.259572980
0.554739140 0.005525110 0.023103010
0.293674230 0.956732320 0.648986940
0.105664730 0.603464390 0.394666970
0.567037060 0.605290310 0.185880170
0.344626010 0.275162250 0.951954460
0.915540420 0.293546770 0.486251560
0.102666590 0.324612140 0.349132260
0.872453460 0.525544800 0.722799510
0.030377730 0.697559340 0.729740460
0.075300270 0.690928740 0.841706640
0.928506040 0.510361960 0.830156770
0.009681980 0.921573670 0.074950570
0.813573320 0.895711080 0.200583210
0.184193770 0.119702100 0.225973190
0.345330710 0.135719540 0.057188750
0.179948770 0.332883310 0.453773280
0.337104650 0.506568680 0.461344950
0.567566940 0.593869770 0.436843200
0.413148220 0.704245220 0.574297990
0.776352400 0.387283050 0.588771870
0.738855030 0.345580030 0.816349530
0.017713720 0.173675900 0.082637100
0.025622470 0.208949920 0.851844170
0.207344410 0.934062520 0.195355990
0.365293980 0.839496420 0.051316180
0.423675680 0.685486890 0.674039820
0.265826790 0.795549040 0.804424140
0.647090990 0.508693750 0.836970460
0.601479210 0.455825320 0.060562320
0.466478550 0.824463470 0.425298840
0.623035710 0.998655420 0.411447140
0.275060820 0.822183030 0.697407610
0.324657160 0.982518630 0.860002920
0.919491870 0.837393090 0.683428040
0.893213590 0.663313290 0.529381370
0.739561070 0.847207680 0.946402190
0.578861640 0.678716890 0.974851070
0.364588940 0.875226040 0.970083920
0.490070030 0.057584130 0.891256740
0.224688190 0.877849300 0.238890700
0.223612930 0.071982780 0.369422980
0.799815450 0.277735330 0.173743260
0.679173950 0.396340510 0.335554910
0.664994270 0.049386200 0.012207140
0.444581380 0.990229120 0.063864170
0.205056170 0.889529370 0.692256820
0.379072960 0.995942600 0.578436870
0.050326160 0.663547900 0.481473620
0.193095090 0.566896650 0.323072180
0.599569690 0.544632320 0.089381540
0.501564300 0.641449280 0.277541640
0.446661780 0.328583070 0.923022260
0.243174120 0.250883030 0.006486540
0.874249170 0.838102020 0.864077240
0.920686770 0.788070210 0.947767220
0.976601890 0.805264250 0.857552240
0.690987910 0.623647480 0.973225870
0.730403360 0.643938220 0.875252340
0.793130370 0.598516890 0.950423080
0.863904200 0.056124100 0.364796230
0.850076100 0.141813870 0.300571580
0.792606530 0.052323510 0.284187270
0.115733870 0.188672410 0.243618680
0.089267470 0.086064410 0.262692720
0.036224400 0.142637370 0.187466660
0.178107070 0.632325250 0.621460400
0.220411490 0.574114080 0.702071360
0.280925290 0.600637630 0.617112190
0.993457520 0.407404440 0.703833020
0.032536290 0.439012140 0.608774380
0.096388730 0.387920150 0.679024140
0.880119210 0.132267650 0.800133690
0.957304500 0.204118810 0.822804230
0.856943850 0.220198240 0.857832860
0.007851920 0.152923060 0.533825700
0.910979770 0.184791670 0.568364230
0.997691450 0.247071260 0.584635300
0.482316650 0.717331390 0.220378500
0.401807850 0.656746620 0.256965200
0.406455900 0.682815540 0.152725920
0.283015980 0.770676160 0.446726630
0.338992210 0.856654780 0.419439600
0.288116100 0.797777900 0.344526900
0.797230600 0.274269620 0.057563240
0.824767830 0.368240970 0.103473890
0.723333330 0.332454920 0.109527560
0.911730700 0.317660090 0.808958630
0.809390440 0.323492480 0.841562750
0.876579220 0.405761610 0.860053480
0.086826340 0.923954000 0.977917340
0.186722800 0.923719540 0.019208980
0.159086610 0.995548530 0.944435030
0.049326690 0.662522670 0.919099070
0.045476220 0.749552670 0.854920900
0.140680880 0.711046750 0.889872060
0.547600800 0.718833370 0.207891410
0.478697860 0.798882780 0.183026680
0.489141410 0.714239820 0.117305780
0.674718530 0.996463060 0.237737420
0.709738240 0.907270720 0.188116590
0.625701730 0.962458090 0.148408170
0.035766650 0.964755770 0.518669100
0.123263410 0.922569600 0.566076380
0.128837350 0.018710960 0.518032680
0.002984860 0.702394370 0.399379310
0.038920560 0.795375900 0.358954390
0.106014290 0.730483620 0.413196380
0.447924580 0.841860440 0.831140280
0.445527680 0.793815550 0.928034870
0.395218990 0.887301740 0.911921110
0.696622870 0.874945190 0.748079080
0.634623980 0.932593570 0.814600080
0.697595710 0.854125610 0.853751210
0.014155070 0.390840580 0.262237020
0.990187080 0.471157090 0.194287500
0.091284920 0.457893470 0.228803590
0.780554780 0.496458350 0.410727910
0.884561000 0.486776860 0.436273170
0.852229980 0.565224920 0.369159060
0.185875560 0.125318560 0.828685470
0.251345530 0.045721160 0.861867770
0.206499940 0.112187940 0.933793980
0.441468280 0.107851260 0.667331990
0.392722230 0.189215070 0.718274450
0.448082540 0.115458690 0.774420200
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
433 433
434 434
435 435
436 436
437 437
438 438
439 439
440 440
441 441
442 442
443 443
444 444
445 445
446 446
447 447
448 448
449 449
450 450
451 451
452 452
453 453
454 454
455 455
456 456
457 457
458 458
459 459
460 460
461 461
462 462
463 463
464 464
465 465
466 466
467 467
468 468
469 469
470 470
471 471
472 472
473 473
474 474
475 475
476 476
477 477
478 478
479 479
480 480
481 481
482 482
483 483
484 484
485 485
486 486
487 487
488 488
489 489
490 490
491 491
492 492
493 493
494 494
495 495
496 496
497 497
498 498
499 499
500 500
501 501
502 502
503 503
504 504
505 505
506 506
507 507
508 508
509 509
510 510
511 511
512 512
513 513
514 514
515 515
516 516
517 517
518 518
519 519
520 520
521 521
522 522
523 523
524 524
525 525
526 526
527 527
528 528
529 529
530 530
531 531
532 532
533 533
534 534
535 535
536 536
537 537
538 538
539 539
540 540
541 541
542 542
543 543
544 544
545 545
546 546
547 547
548 548
549 549
550 550
551 551
552 552
553 553
554 554
555 555
556 556
557 557
558 558
559 559
560 560
561 561
562 562
563 563
564 564
565 565
566 566
567 567
568 568
569 569
570 570
571 571
572 572
573 573
574 574
575 575
576 576
577 577
578 578
579 579
580 580
581 581
582 582
583 583
584 584
585 585
586 586
587 587
588 588
589 589
590 590
591 591
592 592
593 593
594 594
595 595
596 596
597 597
598 598
599 599
600 600
601 601
602 602
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----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.044252612 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.044252612 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.044252612 0.000000000 0.000000000 1.000000000
Length of vectors
0.044252612 0.044252612 0.044252612
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 1584
number of dos NEDOS = 301 number of ions NIONS = 656
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3994
dimension x,y,z NGX = 150 NGY = 150 NGZ = 150
dimension x,y,z NGXF= 300 NGYF= 300 NGZF= 300
support grid NGXF= 300 NGYF= 300 NGZF= 300
ions per type = 360 152 24 48 72
NGX,Y,Z is equivalent to a cutoff of 11.04, 11.04, 11.04 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.07, 22.07, 22.07 a.u.
SYSTEM = Opt_BPDATFMB3_4Nmol-1
POSCAR = Opt_BPDATFMB3_4Nmol-1
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 = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 36.85 36.85 36.85*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 300; NELMIN= 10; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.117E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 1.00 14.00 16.00 19.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00 6.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.75 0.73 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 2504.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.16E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 17.59 118.71
Fermi-wavevector in a.u.,A,eV,Ry = 0.983766 1.859048 13.167660 0.967796
Thomas-Fermi vector in A = 2.114949
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 332
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11539.40
direct lattice vectors reciprocal lattice vectors
22.597535910 0.000000000 0.000000000 0.044252612 0.000000000 0.000000000
0.000000000 22.597535910 0.000000000 0.000000000 0.044252612 0.000000000
0.000000000 0.000000000 22.597535910 0.000000000 0.000000000 0.044252612
length of vectors
22.597535910 22.597535910 22.597535910 0.044252612 0.044252612 0.044252612
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.05359406 0.38069987 0.44198507
0.00502685 0.37397953 0.47783326
0.99214657 0.41448791 0.52296007
0.09242756 0.42568901 0.44796184
0.08325098 0.46710559 0.49290113
0.03322790 0.46237884 0.53110061
0.05653554 0.33121601 0.39630551
0.97090709 0.31732396 0.45889188
0.02561193 0.50971509 0.58018796
0.97657697 0.50885108 0.61971772
0.97287416 0.55398121 0.66127413
0.06960187 0.55595590 0.58530884
0.06306332 0.60080028 0.62833732
0.01430982 0.59876065 0.66431557
0.99710035 0.64277755 0.71286226
0.92502983 0.56411999 0.70950151
0.90829832 0.64889537 0.79055220
0.85973811 0.62048187 0.81560541
0.82895875 0.64716519 0.86167188
0.92690185 0.70354466 0.81195472
0.89613828 0.73065221 0.85785619
0.84624507 0.70277352 0.88219590
0.81088266 0.73336090 0.93171877
0.76404972 0.70360915 0.96020523
0.73511412 0.73012397 0.00785589
0.82623714 0.79038085 0.94948898
0.79744811 0.81663948 0.99741878
0.75202505 0.78636253 0.02679123
0.74461307 0.64189615 0.93955953
0.91699438 0.79107387 0.88197702
0.93631342 0.61096789 0.89636942
0.97418220 0.65869558 0.89965934
0.96495558 0.70557203 0.93968122
0.88752440 0.60567104 0.93170656
0.87567255 0.65108211 0.97335600
0.91417340 0.70170538 0.97784629
0.95768503 0.56746813 0.84808364
0.02450069 0.65029851 0.85340873
0.89868125 0.75078080 0.02447306
0.93576266 0.80140819 0.03373093
0.91948969 0.84145525 0.07855281
0.84590615 0.74383136 0.05945999
0.83084865 0.78661083 0.10337062
0.86865307 0.83443258 0.11154110
0.86260583 0.88656063 0.15659542
0.95258887 0.89849860 0.09921680
0.92987054 0.98172115 0.18610201
0.98532822 0.00991927 0.18291725
0.99756690 0.05907835 0.21987214
0.88683360 0.00337467 0.22505362
0.89892394 0.05253907 0.26160877
0.95435050 0.08006571 0.25975904
0.96867400 0.13368371 0.30188931
0.02077540 0.16583477 0.29356566
0.03187831 0.21667870 0.32748248
0.92875477 0.15088526 0.34731409
0.94106944 0.20124061 0.38254267
0.99182562 0.23475168 0.37152324
0.06586632 0.14570673 0.24642698
0.85107788 0.07586238 0.30317842
0.31588989 0.19950719 0.15445090
0.27456292 0.19544775 0.19886719
0.27223202 0.23606189 0.24513968
0.35711402 0.24438905 0.15197978
0.35680514 0.28767649 0.19774503
0.31450897 0.28328938 0.24535497
0.30812135 0.14763945 0.11065995
0.23459390 0.14035451 0.18795316
0.31490722 0.32935666 0.29679751
0.27225554 0.32543953 0.34262112
0.27349648 0.36745273 0.38706735
0.35849709 0.37608923 0.29841559
0.35885683 0.41717773 0.34669130
0.31484579 0.41202928 0.38894012
0.30273072 0.45247328 0.44362974
0.23087558 0.37315070 0.43994015
0.21594783 0.45163209 0.52870862
0.16557270 0.42164393 0.54894961
0.13332412 0.44345010 0.59721785
0.23475589 0.50376974 0.55761449
0.20125183 0.52643741 0.60543687
0.15038071 0.49651893 0.62488295
0.11303079 0.52234080 0.67693272
0.06462162 0.49054787 0.69983539
0.03283131 0.51323387 0.74772818
0.12805752 0.57749563 0.70193484
0.09609274 0.59943378 0.74978567
0.04806629 0.56796488 0.77175427
0.04670149 0.43078812 0.67258112
0.22039965 0.58387675 0.63671205
0.50257891 0.62487623 0.59097893
0.54286358 0.59579280 0.55574493
0.58442547 0.55575067 0.57966064
0.50052060 0.61691305 0.65174886
0.54089012 0.57737064 0.67815456
0.58218159 0.54546229 0.64256479
0.46238208 0.66552257 0.55252782
0.53314295 0.61482795 0.48962724
0.62306197 0.50042690 0.67352519
0.66693334 0.46845759 0.64190740
0.70095668 0.42824031 0.67336441
0.61568232 0.49049011 0.73607163
0.65049886 0.44784095 0.76537078
0.69206720 0.41776687 0.73282819
0.73494800 0.36954373 0.75455943
0.75186175 0.38860234 0.65049301
0.82105857 0.30484123 0.70099642
0.85230002 0.29402586 0.64858208
0.89664871 0.25066718 0.64685087
0.83443249 0.27303951 0.75195215
0.87894487 0.23012264 0.75100609
0.90979279 0.21789565 0.69736098
0.95843343 0.16872196 0.69505313
0.98805444 0.15349788 0.64094769
0.02967062 0.10854090 0.64077651
0.97342371 0.13823107 0.74689713
0.01650844 0.09383382 0.74551020
0.04406894 0.07899115 0.69253554
0.97550847 0.18519082 0.58175513
0.89359536 0.19628038 0.80831767
0.08149152 0.13816807 0.92982739
0.08018553 0.12843497 0.98983850
0.11664514 0.08678591 0.01672492
0.11792447 0.10794210 0.89260890
0.15578553 0.06529874 0.91674472
0.15637883 0.05502286 0.97937554
0.03682234 0.18579194 0.91293103
0.03306768 0.16965739 0.01841345
0.20041663 0.00929096 0.00403987
0.19895679 0.99132086 0.06379138
0.23749283 0.94703242 0.08103587
0.24251424 0.98347417 0.96445934
0.28137482 0.93871225 0.98455718
0.27765180 0.92199807 0.04288185
0.31546613 0.87540648 0.07627704
0.24378565 0.91924123 0.14245743
0.32138452 0.83988587 0.19034724
0.31221858 0.85833430 0.24850544
0.33817588 0.82810066 0.29510563
0.35733139 0.79071144 0.17905722
0.38195915 0.75912809 0.22629874
0.37226956 0.77805150 0.28450631
0.40001166 0.74529113 0.33732653
0.37761746 0.75552277 0.39377573
0.40557326 0.72958783 0.44339402
0.44643715 0.70505189 0.32902425
0.47238594 0.67661415 0.37801999
0.45253554 0.68904664 0.43515949
0.32165433 0.79571535 0.40123580
0.41861584 0.70366937 0.21405990
0.35143594 0.71493458 0.82414169
0.39409232 0.68708430 0.79095775
0.43546766 0.64906312 0.81625749
0.34449738 0.70484733 0.88366642
0.38370295 0.66504453 0.91153658
0.43017841 0.63719691 0.87821299
0.31495664 0.75648658 0.78468984
0.38769903 0.70626043 0.72526725
0.47325433 0.59446316 0.91082618
0.52330031 0.56962081 0.88201373
0.56086483 0.53452977 0.91574375
0.46272908 0.58099350 0.97213537
0.50206794 0.54408735 0.00342336
0.54960554 0.52165825 0.97410959
0.59799819 0.48041453 0.99888682
0.61864142 0.50430659 0.89666334
0.69664847 0.43200500 0.95441915
0.73263863 0.42458340 0.90523608
0.78329692 0.38918597 0.90907578
0.71111345 0.40395961 0.00850103
0.76183638 0.36812033 0.01251130
0.79859025 0.36150325 0.96291859
0.85585100 0.32348664 0.96680321
0.88867428 0.31187902 0.91531298
0.93670567 0.27382733 0.91721904
0.87425207 0.29886270 0.02118447
0.92346361 0.26049606 0.02272548
0.95370302 0.24728869 0.96999312
0.87134195 0.34005782 0.85606472
0.77702867 0.33567839 0.07133886
0.54568194 0.95787815 0.49411883
0.50403970 0.91354079 0.49759816
0.46829638 0.90625417 0.54733494
0.55653105 0.99596918 0.54022766
0.52098185 0.99156443 0.59101507
0.47637814 0.94723812 0.59501753
0.57596444 0.95677308 0.43272523
0.50411084 0.87741060 0.43917269
0.43835441 0.94586125 0.65144080
0.39135790 0.90433846 0.65931311
0.35761899 0.90923751 0.71096934
0.45047086 0.98895864 0.69666637
0.41563518 0.99109430 0.74820036
0.36979276 0.95118027 0.75354923
0.32542273 0.94558039 0.80493664
0.30284882 0.87174732 0.73072526
0.23016370 0.87536892 0.82885204
0.19786995 0.82216279 0.81784908
0.15516432 0.80262969 0.86020722
0.21558053 0.90958685 0.87719612
0.17083011 0.89208036 0.91608593
0.14518934 0.83640577 0.91152275
0.10476926 0.81404821 0.96349517
0.07275870 0.76052282 0.96006395
0.03578276 0.74340868 0.00743206
0.10021310 0.84889887 0.01488634
0.06262889 0.83225956 0.06113107
0.03041343 0.77966554 0.05751102
0.07723834 0.72070453 0.90552276
0.15095678 0.93407474 0.96505191
0.84397769 0.69387943 0.63518212
0.85093603 0.73935664 0.67505657
0.81795806 0.74343713 0.72627561
0.80339144 0.64916568 0.64373746
0.76754392 0.65156984 0.69537326
0.77494381 0.69921718 0.73712450
0.88723834 0.70248629 0.58275295
0.89921717 0.78207479 0.65309501
0.73580631 0.70160685 0.79341381
0.74168604 0.74905020 0.83522154
0.70484908 0.74818318 0.88481707
0.69283971 0.65590504 0.80351833
0.65569766 0.65837218 0.85387940
0.66321473 0.70440602 0.89315196
0.62871892 0.71557090 0.95088463
0.70201673 0.79275526 0.93782468
0.63382465 0.79538705 0.03807814
0.65792247 0.84770722 0.06019637
0.64083304 0.86827942 0.11648527
0.59054319 0.76502163 0.07035400
0.57145252 0.78650962 0.12535394
0.59932943 0.83636109 0.15043735
0.58420294 0.85650192 0.21538836
0.61312381 0.90592441 0.24076731
0.60264424 0.92108151 0.30047505
0.54280182 0.82464412 0.24932357
0.53131515 0.84115014 0.30822030
0.56134393 0.88901389 0.33386771
0.65629154 0.94316979 0.20346869
0.52136438 0.75432682 0.15876172
0.42601774 0.03135613 0.98966938
0.39343554 0.98377154 0.00940821
0.36514555 0.98327002 0.06265981
0.43262420 0.08182012 0.02265703
0.40359370 0.08400644 0.07850500
0.36960458 0.03340681 0.09865385
0.45183389 0.01756276 0.92815013
0.39453416 0.93438044 0.96396846
0.33767353 0.03428168 0.15898042
0.30585920 0.98359416 0.17866687
0.27509084 0.98738249 0.23168670
0.33926895 0.08608600 0.19475713
0.30679006 0.08801552 0.24891914
0.27530143 0.03766843 0.26556057
0.23623891 0.02770863 0.32177804
0.23660061 0.93913732 0.26196296
0.17391363 0.93176537 0.36368423
0.15491515 0.87375737 0.35090971
0.11693875 0.84369311 0.38970153
0.15627777 0.95904942 0.41663306
0.11898309 0.92876333 0.45629566
0.09735170 0.87139789 0.44161162
0.05302831 0.83928100 0.48333888
0.02731890 0.78441290 0.46728869
0.98539625 0.75830122 0.50429005
0.03728506 0.86551725 0.53680025
0.99563286 0.83858503 0.57344867
0.96889768 0.78583932 0.55650900
0.04415723 0.75315752 0.40928070
0.10137338 0.95882707 0.51529289
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position of ions in cartesian coordinates (Angst):
1.21109370 8.60287898 9.98777349
0.11359442 8.45101586 10.79785425
22.42006774 9.36640543 11.81760896
2.08863511 9.61952269 10.12283377
1.88126701 10.55543534 11.13835099
0.75086866 10.44862244 12.00156511
1.27756390 7.48466568 8.95552799
21.94010783 7.17073958 10.36982574
0.57876651 11.51830505 13.11081826
22.06823315 11.49878055 14.00409343
21.98455877 12.51861029 14.94316590
1.57283076 12.56323341 13.22653753
1.42507564 13.57660590 14.19887515
0.32336667 13.53051529 15.01189495
22.53201096 14.52518877 16.10893052
20.90339480 12.74772173 16.03298585
20.52530390 14.66343643 17.86453173
19.42796281 14.02136134 18.43067254
18.73242512 14.62433862 19.47166125
20.94569784 15.89837572 18.34817594
20.25051696 16.51093955 19.38543606
19.12305336 15.88094985 19.93545353
18.32395003 16.57214927 21.05454836
17.26564098 15.89983303 21.69827217
16.61176772 16.49900263 0.17752376
18.67092344 17.86065964 21.45611132
18.02036230 18.45403997 22.53920670
16.99391307 17.76985551 0.60541578
16.82642059 14.50527130 21.23173022
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21.15837613 13.80636883 20.25574016
22.01411725 14.88489702 20.33008424
21.80561837 15.94418929 21.23448011
20.05586450 13.68667308 21.05427245
19.78804189 14.71285136 21.99544716
20.65806623 15.85681252 22.09691665
21.64132186 12.82338145 19.16460051
0.55365522 14.69514393 19.28493442
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19.62941894 18.85612019 2.52055401
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22.54255385 1.33502514 4.96856858
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0.72037125 4.89640470 7.40029710
20.98756927 3.40963508 7.84844262
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6.74920628 9.71209417 3.39874555
5.61042583 7.81452372 2.19746213
9.18155194 3.92491562 17.71817675
9.51492163 5.66805813 19.45976455
5.89325320 4.43581517 21.37686651
8.50534757 0.83856044 14.73236908
5.13644319 1.56928046 18.26780916
4.88726694 22.26381844 16.67832944
12.76998550 16.08285658 15.98890235
13.68025786 14.28500634 4.34198546
0.12166513 6.57017165 9.19976284
21.26628547 14.02251359 16.73623450
0.28285449 13.40726223 18.56728007
20.69724110 20.92431357 3.36351509
5.79024911 2.51825449 2.97629434
5.61568066 9.65783500 10.71978225
10.87643357 14.88014047 11.05453853
17.45128200 7.93904676 15.86329576
0.11321772 4.60904834 21.87554125
6.65176276 19.77064496 3.14653513
7.63746389 16.94959750 16.32822198
14.49057883 10.61614724 21.47105213
12.39027956 20.48476008 8.99592199
6.38879524 20.24918145 17.84540111
20.82854611 17.13600389 13.44985700
14.77990367 17.39595035 22.12926706
9.74465157 21.60317835 20.61465253
4.82356019 21.79507594 7.20382260
17.09835075 7.85608624 5.86570974
12.53573764 0.12485387 0.52207110
6.63631396 21.61979296 14.66550568
2.38776253 13.63680822 8.91850103
12.81364033 13.67806952 4.20043382
7.78769864 6.21798883 21.51182509
20.68895752 6.63343368 10.98808709
2.32001195 7.33543449 7.88952878
19.71529839 11.87601749 16.33348788
0.68646184 15.76312224 16.49033625
1.70160056 15.61328701 19.02049602
20.98194858 11.53292272 18.75949742
0.21878889 20.82529410 1.69369820
18.38475231 20.24086330 4.53268629
4.16232533 2.70497250 5.10643728
7.80362312 3.06692718 1.29232483
4.06639879 7.52234255 10.25415799
7.61773443 11.44720394 10.42525907
12.82561431 13.41999345 9.87157990
9.33613174 15.91420665 12.97771945
17.54365124 8.75164263 13.30479348
16.69630307 7.80925714 18.44748782
0.40028642 3.92464739 1.86739483
0.57900469 4.72175332 19.24957922
4.68547275 21.10751134 4.41456400
8.25474383 18.97055050 1.15961922
9.57402639 15.49031461 15.23163904
6.00703043 17.97744800 18.17800339
14.62266188 11.49522528 18.91347003
13.59194805 10.30052904 1.36855920
10.54126578 18.63084287 9.61070581
14.07907183 22.56715172 9.29769152
6.21569676 18.57931055 15.75969351
7.33645183 22.20250002 19.43394687
20.77825055 18.92302042 15.44378968
20.18442618 14.98924589 11.96271452
16.71225784 19.14480597 21.38635747
13.08084670 15.33732929 22.02923206
8.23881166 19.77795187 21.92150622
11.07437510 1.30125945 20.14020619
5.07739944 19.83723108 5.39834117
5.05310122 1.62663346 8.34804906
18.07385835 6.27613409 3.92616956
15.34765772 8.95631891 7.58271413
15.02723190 1.11600643 0.27585128
10.04644370 22.37673810 1.44317287
4.63376417 20.10117188 15.64329835
8.56611483 22.50584867 13.07124794
1.13724721 14.99454750 10.88011742
4.36347323 12.81046741 7.30063519
13.54879760 12.30734841 2.01980256
11.33411728 14.49517314 6.27175718
10.09345561 7.42516772 20.85802867
5.49513591 5.66933828 0.14657982
19.75587701 18.93904049 19.52601646
20.80525235 17.80844487 21.41720379
22.06879628 18.19698781 19.37856754
15.61462411 14.09289632 21.99250655
16.50531616 14.55141705 19.77854618
17.92279202 13.52500691 21.47721968
19.52210618 1.26826637 8.24349591
19.20962520 3.20464402 6.79217707
17.91095452 1.18238240 6.42193204
2.61530028 4.26353156 5.50518187
2.01722486 1.94484360 5.93620817
0.81858218 3.22325309 4.23628458
4.02478091 14.28899254 14.04347371
4.98075656 12.97356354 15.86508277
6.34821933 13.57293041 13.94521487
22.44969198 9.20633646 15.90489194
0.73523998 9.92059260 13.75680091
2.17814779 8.76603952 15.34427239
19.88852545 2.98892297 18.08104979
21.63272282 4.61258214 18.59334813
19.36481942 4.97593764 19.38490886
0.17743404 3.45568434 12.06314543
20.58589807 4.17583640 12.84363110
22.54536837 5.58320167 13.21131719
10.89916782 16.20992184 4.98001107
9.07986732 14.84085533 5.80678033
9.18490180 15.42994869 3.45122946
6.39546377 17.41538220 10.09492106
7.66038864 19.35828715 9.47830142
6.51071392 18.02781474 7.78545899
18.01544711 6.19781759 1.30078738
18.63772066 8.32133854 2.33825495
16.34555090 7.51266199 2.47505297
20.60286723 7.17833529 18.28047169
18.29022953 7.31013293 19.01724446
19.80853040 9.16921255 19.43508940
1.96206134 20.87908369 22.09852221
4.21947518 20.87378548 0.43407562
3.59496538 22.49694366 21.34190451
1.11466165 14.97137983 20.76937424
1.02765051 16.93804338 19.31910574
3.17904124 16.06790447 20.10891583
12.37442874 16.24386289 4.69783360
10.81739208 18.05278231 4.13595197
11.05339058 16.14005998 2.65082158
15.24697621 22.51760978 5.37227989
16.03833537 20.50208268 4.25097140
14.13931731 21.74918125 3.35365895
0.80823816 21.80110316 11.72064361
2.78544933 20.84779967 12.79193132
2.91140664 0.42282159 11.70626209
0.06745048 15.87238200 9.02498830
0.87950875 17.97353546 8.11148472
2.39566173 16.50712983 9.33722003
10.12199178 19.02397152 18.78172232
10.06782775 17.93827540 20.97130130
8.93097532 20.05083293 20.60717003
15.74196032 19.77160535 16.90474387
14.34093818 21.07431669 18.40795456
15.76394411 19.30113414 19.29267363
0.31986970 8.83203404 5.92591048
22.37578810 10.64698926 4.39041876
2.06281426 10.34726413 5.17039734
17.63861467 11.21873539 9.28143870
19.98889896 10.99995757 9.85869863
19.25829758 12.77269043 8.34208511
4.20032964 2.83189066 18.72624967
5.67978964 1.03318555 19.47608788
4.66638981 2.53517100 21.10144300
9.97609531 2.43717272 15.08005861
8.87455470 4.27579434 16.23123268
10.12556129 2.60908189 17.49998828
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 104713
maximum and minimum number of plane-waves per node : 104713 104713
maximum number of plane-waves: 104713
maximum index in each direction:
IXMAX= 36 IYMAX= 36 IZMAX= 36
IXMIN= 0 IYMIN= -36 IZMIN= -36
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
NGX is ok and might be reduce to 150
NGY is ok and might be reduce to 150
NGZ is ok and might be reduce to 150
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 2761940. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1132608. kBytes
fftplans : 241424. kBytes
grid : 678240. kBytes
one-center: 1007. kBytes
wavefun : 678661. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 73 NGY = 73 NGZ = 73
(NGX =300 NGY =300 NGZ =300)
gives a total of 389017 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 2504.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 942 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.078
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------