element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 17:32:56 28.035732 5.024245 BFGS: 1 17:32:56 27.308652 4.897567 BFGS: 2 17:32:56 26.605788 4.773397 BFGS: 3 17:32:56 25.926293 4.651660 BFGS: 4 17:32:56 25.269370 4.532285 BFGS: 5 17:32:56 24.634268 4.415203 BFGS: 6 17:32:56 24.020276 4.300349 BFGS: 7 17:32:56 23.426726 4.187661 BFGS: 8 17:32:56 22.852979 4.077080 BFGS: 9 17:32:56 22.298435 3.968547 BFGS: 10 17:32:56 21.762517 3.862009 BFGS: 11 17:32:56 21.244558 3.762302 BFGS: 12 17:32:56 20.743596 3.668741 BFGS: 13 17:32:56 20.259224 3.577248 BFGS: 14 17:32:56 19.789583 3.495170 BFGS: 15 17:32:56 19.331678 3.414457 BFGS: 16 17:32:56 18.885273 3.335079 BFGS: 17 17:32:56 18.450139 3.257006 BFGS: 18 17:32:56 18.026054 3.180211 BFGS: 19 17:32:56 17.612804 3.104664 BFGS: 20 17:32:56 17.210177 3.030340 BFGS: 21 17:32:57 16.817972 2.957212 BFGS: 22 17:32:57 16.435969 2.885253 BFGS: 23 17:32:57 16.063502 2.814411 BFGS: 24 17:32:57 15.699987 2.744594 BFGS: 25 17:32:57 15.345271 2.675782 BFGS: 26 17:32:57 14.999208 2.607956 BFGS: 27 17:32:57 14.661655 2.541098 BFGS: 28 17:32:57 14.332473 2.475190 BFGS: 29 17:32:57 14.011526 2.410213 BFGS: 30 17:32:57 13.698683 2.346151 BFGS: 31 17:32:57 13.393814 2.282985 BFGS: 32 17:32:57 13.096795 2.220701 BFGS: 33 17:32:57 12.807235 2.170772 BFGS: 34 17:32:57 12.524524 2.127785 BFGS: 35 17:32:57 12.248688 2.085543 BFGS: 36 17:32:57 11.979594 2.044030 BFGS: 37 17:32:57 11.717114 2.003226 BFGS: 38 17:32:57 11.461124 1.963115 BFGS: 39 17:32:57 11.211500 1.923681 BFGS: 40 17:32:57 10.968122 1.884908 BFGS: 41 17:32:57 10.730873 1.846780 BFGS: 42 17:32:57 10.499637 1.809282 BFGS: 43 17:32:57 10.274304 1.772400 BFGS: 44 17:32:58 10.054761 1.736120 BFGS: 45 17:32:58 9.840901 1.700428 BFGS: 46 17:32:58 9.632620 1.665310 BFGS: 47 17:32:58 9.429812 1.630755 BFGS: 48 17:32:58 9.232378 1.596748 BFGS: 49 17:32:58 9.040218 1.563279 BFGS: 50 17:32:58 8.853236 1.530335 BFGS: 51 17:32:58 8.671335 1.497904 BFGS: 52 17:32:58 8.494423 1.465976 BFGS: 53 17:32:58 8.322410 1.434540 BFGS: 54 17:32:58 8.155204 1.403585 BFGS: 55 17:32:58 7.992720 1.373100 BFGS: 56 17:32:58 7.834871 1.343077 BFGS: 57 17:32:58 7.681573 1.313505 BFGS: 58 17:32:58 7.532743 1.284374 BFGS: 59 17:32:59 7.388302 1.255676 BFGS: 60 17:32:59 7.248169 1.227402 BFGS: 61 17:32:59 7.112234 1.199543 BFGS: 62 17:32:59 6.980228 1.172037 BFGS: 63 17:32:59 6.852033 1.144835 BFGS: 64 17:32:59 6.727584 1.117933 BFGS: 65 17:32:59 6.606819 1.091326 BFGS: 66 17:32:59 6.489675 1.065009 BFGS: 67 17:32:59 6.376091 1.038979 BFGS: 68 17:32:59 6.266008 1.013230 BFGS: 69 17:32:59 6.159161 0.996210 BFGS: 70 17:32:59 6.055395 0.979530 BFGS: 71 17:32:59 5.954414 0.967566 BFGS: 72 17:32:59 5.855215 0.958356 BFGS: 73 17:32:59 5.757633 0.949130 BFGS: 74 17:32:59 5.661633 0.939892 BFGS: 75 17:32:59 5.567180 0.930646 BFGS: 76 17:32:59 5.474241 0.921396 BFGS: 77 17:32:59 5.382785 0.912145 BFGS: 78 17:32:59 5.292780 0.902897 BFGS: 79 17:32:59 5.204197 0.893653 BFGS: 80 17:32:59 5.117009 0.884418 BFGS: 81 17:32:59 5.031187 0.875194 BFGS: 82 17:32:59 4.946705 0.865982 BFGS: 83 17:32:59 4.863538 0.856787 BFGS: 84 17:33:00 4.781660 0.847609 BFGS: 85 17:33:00 4.701048 0.838451 BFGS: 86 17:33:00 4.621679 0.829315 BFGS: 87 17:33:00 4.543530 0.820203 BFGS: 88 17:33:00 4.466580 0.811116 BFGS: 89 17:33:00 4.390806 0.802056 BFGS: 90 17:33:00 4.316161 0.793024 BFGS: 91 17:33:00 4.242509 0.784055 BFGS: 92 17:33:00 4.169825 0.775165 BFGS: 93 17:33:00 4.098096 0.766355 BFGS: 94 17:33:00 4.027312 0.757624 BFGS: 95 17:33:00 3.957460 0.748970 BFGS: 96 17:33:00 3.888530 0.740392 BFGS: 97 17:33:00 3.820510 0.731889 BFGS: 98 17:33:00 3.753391 0.723461 BFGS: 99 17:33:00 3.687161 0.715107 BFGS: 100 17:33:00 3.621810 0.706825 BFGS: 101 17:33:00 3.557328 0.698615 BFGS: 102 17:33:00 3.493705 0.690476 BFGS: 103 17:33:00 3.430930 0.682407 BFGS: 104 17:33:00 3.368995 0.674407 BFGS: 105 17:33:00 3.307888 0.666476 BFGS: 106 17:33:00 3.247602 0.658612 BFGS: 107 17:33:00 3.188126 0.650814 BFGS: 108 17:33:01 3.129451 0.643083 BFGS: 109 17:33:01 3.071568 0.635417 BFGS: 110 17:33:01 3.014467 0.627815 BFGS: 111 17:33:01 2.958142 0.620277 BFGS: 112 17:33:01 2.902581 0.612802 BFGS: 113 17:33:01 2.847778 0.605389 BFGS: 114 17:33:01 2.793722 0.598038 BFGS: 115 17:33:01 2.740407 0.590747 BFGS: 116 17:33:01 2.687824 0.583517 BFGS: 117 17:33:01 2.635964 0.576346 BFGS: 118 17:33:01 2.584820 0.569234 BFGS: 119 17:33:01 2.534383 0.562180 BFGS: 120 17:33:01 2.484646 0.555184 BFGS: 121 17:33:01 2.435602 0.548245 BFGS: 122 17:33:01 2.387242 0.541362 BFGS: 123 17:33:01 2.339560 0.534535 BFGS: 124 17:33:01 2.292547 0.527763 BFGS: 125 17:33:01 2.246196 0.521046 BFGS: 126 17:33:01 2.200501 0.514382 BFGS: 127 17:33:01 2.155455 0.507772 BFGS: 128 17:33:01 2.111049 0.501215 BFGS: 129 17:33:01 2.067278 0.494711 BFGS: 130 17:33:01 2.024135 0.488258 BFGS: 131 17:33:01 1.981612 0.481857 BFGS: 132 17:33:02 1.939704 0.475506 BFGS: 133 17:33:02 1.898403 0.469206 BFGS: 134 17:33:02 1.857704 0.462955 BFGS: 135 17:33:02 1.817599 0.456754 BFGS: 136 17:33:02 1.778083 0.450601 BFGS: 137 17:33:02 1.739150 0.444497 BFGS: 138 17:33:02 1.700793 0.438441 BFGS: 139 17:33:02 1.663006 0.432432 BFGS: 140 17:33:02 1.625784 0.426471 BFGS: 141 17:33:02 1.589120 0.420556 BFGS: 142 17:33:02 1.553009 0.414686 BFGS: 143 17:33:02 1.517445 0.408863 BFGS: 144 17:33:02 1.482422 0.403085 BFGS: 145 17:33:02 1.447935 0.397352 BFGS: 146 17:33:02 1.413978 0.391663 BFGS: 147 17:33:02 1.380546 0.386018 BFGS: 148 17:33:02 1.347633 0.380417 BFGS: 149 17:33:02 1.315235 0.374859 BFGS: 150 17:33:02 1.283345 0.369344 BFGS: 151 17:33:02 1.251960 0.363871 BFGS: 152 17:33:02 1.221073 0.358441 BFGS: 153 17:33:02 1.190680 0.353052 BFGS: 154 17:33:02 1.160775 0.347704 BFGS: 155 17:33:02 1.131355 0.342398 BFGS: 156 17:33:02 1.102413 0.337132 BFGS: 157 17:33:02 1.073946 0.331907 BFGS: 158 17:33:02 1.045948 0.326721 BFGS: 159 17:33:02 1.018416 0.321576 BFGS: 160 17:33:02 0.991343 0.316469 BFGS: 161 17:33:03 0.964727 0.311401 BFGS: 162 17:33:03 0.938561 0.306373 BFGS: 163 17:33:03 0.912843 0.301382 BFGS: 164 17:33:03 0.887568 0.296429 BFGS: 165 17:33:03 0.862730 0.291515 BFGS: 166 17:33:03 0.838327 0.286637 BFGS: 167 17:33:03 0.814354 0.281797 BFGS: 168 17:33:03 0.790806 0.276993 BFGS: 169 17:33:03 0.767680 0.272226 BFGS: 170 17:33:03 0.744972 0.267495 BFGS: 171 17:33:03 0.722677 0.262800 BFGS: 172 17:33:03 0.700792 0.258141 BFGS: 173 17:33:03 0.679314 0.253517 BFGS: 174 17:33:03 0.658237 0.248928 BFGS: 175 17:33:03 0.637558 0.244374 BFGS: 176 17:33:03 0.617275 0.239855 BFGS: 177 17:33:03 0.597382 0.235369 BFGS: 178 17:33:04 0.577876 0.230918 BFGS: 179 17:33:04 0.558755 0.226501 BFGS: 180 17:33:04 0.540013 0.222117 BFGS: 181 17:33:04 0.521648 0.217766 BFGS: 182 17:33:04 0.503657 0.213448 BFGS: 183 17:33:04 0.486035 0.209163 BFGS: 184 17:33:04 0.468780 0.204910 BFGS: 185 17:33:04 0.451889 0.200690 BFGS: 186 17:33:04 0.435357 0.196501 BFGS: 187 17:33:04 0.419182 0.192344 BFGS: 188 17:33:04 0.403361 0.188219 BFGS: 189 17:33:04 0.387891 0.184125 BFGS: 190 17:33:04 0.372767 0.180062 BFGS: 191 17:33:04 0.357989 0.176030 BFGS: 192 17:33:04 0.343551 0.172029 BFGS: 193 17:33:04 0.329452 0.168057 BFGS: 194 17:33:04 0.315689 0.164116 BFGS: 195 17:33:04 0.302258 0.160205 BFGS: 196 17:33:04 0.289156 0.156323 BFGS: 197 17:33:04 0.276382 0.152471 BFGS: 198 17:33:04 0.263932 0.148648 BFGS: 199 17:33:04 0.251803 0.144854 BFGS: 200 17:33:04 0.239994 0.141089 BFGS: 201 17:33:04 0.228500 0.137352 BFGS: 202 17:33:04 0.217319 0.133644 BFGS: 203 17:33:04 0.206450 0.129964 BFGS: 204 17:33:04 0.195888 0.126311 BFGS: 205 17:33:04 0.185633 0.122687 BFGS: 206 17:33:04 0.175681 0.119089 BFGS: 207 17:33:04 0.166029 0.115519 BFGS: 208 17:33:04 0.156676 0.111976 BFGS: 209 17:33:04 0.147619 0.108460 BFGS: 210 17:33:04 0.138856 0.104970 BFGS: 211 17:33:04 0.130384 0.101507 BFGS: 212 17:33:04 0.122201 0.098070 BFGS: 213 17:33:04 0.114305 0.094659 BFGS: 214 17:33:04 0.106693 0.091273 BFGS: 215 17:33:04 0.099364 0.087913 BFGS: 216 17:33:04 0.092315 0.084578 BFGS: 217 17:33:04 0.085544 0.081268 BFGS: 218 17:33:04 0.079049 0.077983 BFGS: 219 17:33:04 0.072828 0.074722 BFGS: 220 17:33:05 0.066879 0.071486 BFGS: 221 17:33:05 0.061199 0.068273 BFGS: 222 17:33:05 0.055788 0.065085 BFGS: 223 17:33:05 0.050642 0.061919 BFGS: 224 17:33:05 0.045760 0.058777 BFGS: 225 17:33:05 0.041140 0.055658 BFGS: 226 17:33:05 0.036781 0.052561 BFGS: 227 17:33:05 0.032680 0.049486 BFGS: 228 17:33:05 0.028835 0.046433 BFGS: 229 17:33:05 0.025245 0.043401 BFGS: 230 17:33:05 0.021908 0.040391 BFGS: 231 17:33:05 0.018822 0.037401 BFGS: 232 17:33:05 0.015985 0.034431 BFGS: 233 17:33:05 0.013397 0.031480 BFGS: 234 17:33:05 0.011054 0.029503 BFGS: 235 17:33:05 0.008956 0.028212 BFGS: 236 17:33:05 0.007098 0.026050 BFGS: 237 17:33:05 0.005459 0.022864 BFGS: 238 17:33:05 0.004038 0.019679 BFGS: 239 17:33:05 0.002832 0.016495 BFGS: 240 17:33:05 0.001842 0.013313 BFGS: 241 17:33:05 0.001065 0.010132 BFGS: 242 17:33:05 0.000501 0.006952 BFGS: 243 17:33:05 0.000147 0.003773 BFGS: 244 17:33:05 0.000004 0.000596 BFGS: 245 17:33:05 0.000000 0.000002 BFGS: 246 17:33:05 0.000000 0.000000 Minimization converged after 246 steps. Maximum force component: 4.1985998403379537e-10 eV/Angstrom Maximum stress component: 1.0501735086591749e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.81121705 0.81121705 0. ] [0.18878295 0.18878295 0. ] [0.18878295 0.81121705 0. ] [0.81121705 0.18878295 0. ] [0.31121705 0.31121705 0.5 ] [0.68878295 0.68878295 0.5 ] [0.68878295 0.31121705 0.5 ] [0.31121705 0.68878295 0.5 ]] cellpar = Cell([[14.710842624303869, -7.737308067514272e-36, -3.6364937356339526e-31], [-3.1116612162438664e-36, 14.710842624303869, 2.4059457234546614e-16], [-6.397461399063797e-32, 1.580997162900072e-16, 9.749259435619294]]) forces = [[ 4.19859984e-10 4.19859984e-10 6.86677411e-27] [-4.19859984e-10 -4.19859984e-10 -6.86677411e-27] [-4.19859984e-10 4.19859984e-10 6.86677411e-27] [ 4.19859984e-10 -4.19859984e-10 -6.86677411e-27] [ 4.19859984e-10 4.19859984e-10 6.86677411e-27] [-4.19859984e-10 -4.19859984e-10 -6.86677411e-27] [-4.19859984e-10 4.19859984e-10 6.86677411e-27] [ 4.19859984e-10 -4.19859984e-10 -6.86677411e-27]] stress = [-1.43369787e-12 -1.43369787e-12 -1.05017351e-11 -5.35786586e-28 -5.37144704e-36 -1.94083562e-52] energy per atom = 5.551115123125783e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0