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 05:13:42 28.035732 5.024245 BFGS: 1 05:13:42 27.308652 4.897567 BFGS: 2 05:13:42 26.605788 4.773397 BFGS: 3 05:13:42 25.926293 4.651660 BFGS: 4 05:13:42 25.269370 4.532285 BFGS: 5 05:13:42 24.634268 4.415203 BFGS: 6 05:13:43 24.020276 4.300349 BFGS: 7 05:13:43 23.426726 4.187661 BFGS: 8 05:13:43 22.852979 4.077080 BFGS: 9 05:13:43 22.298435 3.968547 BFGS: 10 05:13:43 21.762517 3.862009 BFGS: 11 05:13:43 21.244558 3.762302 BFGS: 12 05:13:43 20.743596 3.668741 BFGS: 13 05:13:44 20.259224 3.577248 BFGS: 14 05:13:44 19.789583 3.495170 BFGS: 15 05:13:44 19.331678 3.414457 BFGS: 16 05:13:44 18.885273 3.335079 BFGS: 17 05:13:44 18.450139 3.257006 BFGS: 18 05:13:44 18.026054 3.180211 BFGS: 19 05:13:44 17.612804 3.104664 BFGS: 20 05:13:44 17.210177 3.030340 BFGS: 21 05:13:44 16.817972 2.957212 BFGS: 22 05:13:45 16.435969 2.885253 BFGS: 23 05:13:45 16.063502 2.814411 BFGS: 24 05:13:45 15.699987 2.744594 BFGS: 25 05:13:45 15.345271 2.675782 BFGS: 26 05:13:45 14.999208 2.607956 BFGS: 27 05:13:45 14.661655 2.541098 BFGS: 28 05:13:45 14.332473 2.475190 BFGS: 29 05:13:45 14.011526 2.410213 BFGS: 30 05:13:45 13.698683 2.346151 BFGS: 31 05:13:45 13.393814 2.282985 BFGS: 32 05:13:46 13.096795 2.220701 BFGS: 33 05:13:46 12.807235 2.170772 BFGS: 34 05:13:46 12.524524 2.127785 BFGS: 35 05:13:46 12.248688 2.085543 BFGS: 36 05:13:46 11.979594 2.044030 BFGS: 37 05:13:46 11.717114 2.003226 BFGS: 38 05:13:46 11.461124 1.963115 BFGS: 39 05:13:46 11.211500 1.923681 BFGS: 40 05:13:47 10.968122 1.884908 BFGS: 41 05:13:47 10.730873 1.846780 BFGS: 42 05:13:47 10.499637 1.809282 BFGS: 43 05:13:47 10.274304 1.772400 BFGS: 44 05:13:47 10.054761 1.736120 BFGS: 45 05:13:47 9.840901 1.700428 BFGS: 46 05:13:47 9.632620 1.665310 BFGS: 47 05:13:47 9.429812 1.630755 BFGS: 48 05:13:48 9.232378 1.596748 BFGS: 49 05:13:48 9.040218 1.563279 BFGS: 50 05:13:48 8.853236 1.530335 BFGS: 51 05:13:48 8.671335 1.497904 BFGS: 52 05:13:48 8.494423 1.465976 BFGS: 53 05:13:48 8.322410 1.434540 BFGS: 54 05:13:48 8.155204 1.403585 BFGS: 55 05:13:48 7.992720 1.373100 BFGS: 56 05:13:49 7.834871 1.343077 BFGS: 57 05:13:49 7.681573 1.313505 BFGS: 58 05:13:49 7.532743 1.284374 BFGS: 59 05:13:49 7.388302 1.255676 BFGS: 60 05:13:49 7.248169 1.227402 BFGS: 61 05:13:49 7.112234 1.199543 BFGS: 62 05:13:49 6.980228 1.172037 BFGS: 63 05:13:49 6.852033 1.144835 BFGS: 64 05:13:50 6.727584 1.117933 BFGS: 65 05:13:50 6.606819 1.091326 BFGS: 66 05:13:50 6.489675 1.065009 BFGS: 67 05:13:50 6.376091 1.038979 BFGS: 68 05:13:50 6.266008 1.013230 BFGS: 69 05:13:50 6.159161 0.996210 BFGS: 70 05:13:50 6.055395 0.979530 BFGS: 71 05:13:50 5.954414 0.967566 BFGS: 72 05:13:51 5.855215 0.958356 BFGS: 73 05:13:51 5.757633 0.949130 BFGS: 74 05:13:51 5.661633 0.939892 BFGS: 75 05:13:51 5.567180 0.930646 BFGS: 76 05:13:51 5.474241 0.921396 BFGS: 77 05:13:51 5.382785 0.912145 BFGS: 78 05:13:51 5.292780 0.902897 BFGS: 79 05:13:51 5.204197 0.893653 BFGS: 80 05:13:52 5.117009 0.884418 BFGS: 81 05:13:52 5.031187 0.875194 BFGS: 82 05:13:52 4.946705 0.865982 BFGS: 83 05:13:52 4.863538 0.856787 BFGS: 84 05:13:52 4.781660 0.847609 BFGS: 85 05:13:52 4.701048 0.838451 BFGS: 86 05:13:52 4.621679 0.829315 BFGS: 87 05:13:53 4.543530 0.820203 BFGS: 88 05:13:53 4.466580 0.811116 BFGS: 89 05:13:53 4.390806 0.802056 BFGS: 90 05:13:53 4.316161 0.793024 BFGS: 91 05:13:53 4.242509 0.784055 BFGS: 92 05:13:53 4.169825 0.775165 BFGS: 93 05:13:53 4.098096 0.766355 BFGS: 94 05:13:54 4.027312 0.757624 BFGS: 95 05:13:54 3.957460 0.748970 BFGS: 96 05:13:54 3.888530 0.740392 BFGS: 97 05:13:54 3.820510 0.731889 BFGS: 98 05:13:54 3.753391 0.723461 BFGS: 99 05:13:54 3.687161 0.715107 BFGS: 100 05:13:54 3.621810 0.706825 BFGS: 101 05:13:54 3.557328 0.698615 BFGS: 102 05:13:54 3.493705 0.690476 BFGS: 103 05:13:54 3.430930 0.682407 BFGS: 104 05:13:55 3.368995 0.674407 BFGS: 105 05:13:55 3.307888 0.666476 BFGS: 106 05:13:55 3.247602 0.658612 BFGS: 107 05:13:55 3.188126 0.650814 BFGS: 108 05:13:55 3.129451 0.643083 BFGS: 109 05:13:55 3.071568 0.635417 BFGS: 110 05:13:55 3.014467 0.627815 BFGS: 111 05:13:55 2.958142 0.620277 BFGS: 112 05:13:55 2.902581 0.612802 BFGS: 113 05:13:55 2.847778 0.605389 BFGS: 114 05:13:56 2.793722 0.598038 BFGS: 115 05:13:56 2.740407 0.590747 BFGS: 116 05:13:56 2.687824 0.583517 BFGS: 117 05:13:56 2.635964 0.576346 BFGS: 118 05:13:56 2.584820 0.569234 BFGS: 119 05:13:56 2.534383 0.562180 BFGS: 120 05:13:56 2.484646 0.555184 BFGS: 121 05:13:56 2.435602 0.548245 BFGS: 122 05:13:56 2.387242 0.541362 BFGS: 123 05:13:56 2.339560 0.534535 BFGS: 124 05:13:56 2.292547 0.527763 BFGS: 125 05:13:57 2.246196 0.521046 BFGS: 126 05:13:57 2.200501 0.514382 BFGS: 127 05:13:57 2.155455 0.507772 BFGS: 128 05:13:57 2.111049 0.501215 BFGS: 129 05:13:57 2.067278 0.494711 BFGS: 130 05:13:57 2.024135 0.488258 BFGS: 131 05:13:57 1.981612 0.481857 BFGS: 132 05:13:57 1.939704 0.475506 BFGS: 133 05:13:57 1.898403 0.469206 BFGS: 134 05:13:57 1.857704 0.462955 BFGS: 135 05:13:57 1.817599 0.456754 BFGS: 136 05:13:58 1.778083 0.450601 BFGS: 137 05:13:58 1.739150 0.444497 BFGS: 138 05:13:58 1.700793 0.438441 BFGS: 139 05:13:58 1.663006 0.432432 BFGS: 140 05:13:58 1.625784 0.426471 BFGS: 141 05:13:58 1.589120 0.420556 BFGS: 142 05:13:58 1.553009 0.414686 BFGS: 143 05:13:58 1.517445 0.408863 BFGS: 144 05:13:58 1.482422 0.403085 BFGS: 145 05:13:59 1.447935 0.397352 BFGS: 146 05:13:59 1.413978 0.391663 BFGS: 147 05:13:59 1.380546 0.386018 BFGS: 148 05:13:59 1.347633 0.380417 BFGS: 149 05:13:59 1.315235 0.374859 BFGS: 150 05:13:59 1.283345 0.369344 BFGS: 151 05:13:59 1.251960 0.363871 BFGS: 152 05:13:59 1.221073 0.358441 BFGS: 153 05:13:59 1.190680 0.353052 BFGS: 154 05:13:59 1.160775 0.347704 BFGS: 155 05:14:00 1.131355 0.342398 BFGS: 156 05:14:00 1.102413 0.337132 BFGS: 157 05:14:00 1.073946 0.331907 BFGS: 158 05:14:00 1.045948 0.326721 BFGS: 159 05:14:00 1.018416 0.321576 BFGS: 160 05:14:00 0.991343 0.316469 BFGS: 161 05:14:00 0.964727 0.311401 BFGS: 162 05:14:00 0.938561 0.306373 BFGS: 163 05:14:00 0.912843 0.301382 BFGS: 164 05:14:01 0.887568 0.296429 BFGS: 165 05:14:01 0.862730 0.291515 BFGS: 166 05:14:01 0.838327 0.286637 BFGS: 167 05:14:01 0.814354 0.281797 BFGS: 168 05:14:01 0.790806 0.276993 BFGS: 169 05:14:01 0.767680 0.272226 BFGS: 170 05:14:01 0.744972 0.267495 BFGS: 171 05:14:01 0.722677 0.262800 BFGS: 172 05:14:01 0.700792 0.258141 BFGS: 173 05:14:01 0.679314 0.253517 BFGS: 174 05:14:02 0.658237 0.248928 BFGS: 175 05:14:02 0.637558 0.244374 BFGS: 176 05:14:02 0.617275 0.239855 BFGS: 177 05:14:02 0.597382 0.235369 BFGS: 178 05:14:02 0.577876 0.230918 BFGS: 179 05:14:02 0.558755 0.226501 BFGS: 180 05:14:02 0.540013 0.222117 BFGS: 181 05:14:02 0.521648 0.217766 BFGS: 182 05:14:02 0.503657 0.213448 BFGS: 183 05:14:02 0.486035 0.209163 BFGS: 184 05:14:03 0.468780 0.204910 BFGS: 185 05:14:03 0.451889 0.200690 BFGS: 186 05:14:03 0.435357 0.196501 BFGS: 187 05:14:03 0.419182 0.192344 BFGS: 188 05:14:03 0.403361 0.188219 BFGS: 189 05:14:03 0.387891 0.184125 BFGS: 190 05:14:03 0.372767 0.180062 BFGS: 191 05:14:03 0.357989 0.176030 BFGS: 192 05:14:03 0.343551 0.172029 BFGS: 193 05:14:03 0.329452 0.168057 BFGS: 194 05:14:03 0.315689 0.164116 BFGS: 195 05:14:03 0.302258 0.160205 BFGS: 196 05:14:04 0.289156 0.156323 BFGS: 197 05:14:04 0.276382 0.152471 BFGS: 198 05:14:04 0.263932 0.148648 BFGS: 199 05:14:04 0.251803 0.144854 BFGS: 200 05:14:04 0.239994 0.141089 BFGS: 201 05:14:04 0.228500 0.137352 BFGS: 202 05:14:04 0.217319 0.133644 BFGS: 203 05:14:04 0.206450 0.129964 BFGS: 204 05:14:04 0.195888 0.126311 BFGS: 205 05:14:04 0.185633 0.122687 BFGS: 206 05:14:04 0.175681 0.119089 BFGS: 207 05:14:05 0.166029 0.115519 BFGS: 208 05:14:05 0.156676 0.111976 BFGS: 209 05:14:05 0.147619 0.108460 BFGS: 210 05:14:05 0.138856 0.104970 BFGS: 211 05:14:05 0.130384 0.101507 BFGS: 212 05:14:05 0.122201 0.098070 BFGS: 213 05:14:05 0.114305 0.094659 BFGS: 214 05:14:05 0.106693 0.091273 BFGS: 215 05:14:05 0.099364 0.087913 BFGS: 216 05:14:05 0.092315 0.084578 BFGS: 217 05:14:05 0.085544 0.081268 BFGS: 218 05:14:05 0.079049 0.077983 BFGS: 219 05:14:06 0.072828 0.074722 BFGS: 220 05:14:06 0.066879 0.071486 BFGS: 221 05:14:06 0.061199 0.068273 BFGS: 222 05:14:06 0.055788 0.065085 BFGS: 223 05:14:06 0.050642 0.061919 BFGS: 224 05:14:06 0.045760 0.058777 BFGS: 225 05:14:06 0.041140 0.055658 BFGS: 226 05:14:06 0.036781 0.052561 BFGS: 227 05:14:06 0.032680 0.049486 BFGS: 228 05:14:06 0.028835 0.046433 BFGS: 229 05:14:06 0.025245 0.043401 BFGS: 230 05:14:06 0.021908 0.040391 BFGS: 231 05:14:06 0.018822 0.037401 BFGS: 232 05:14:07 0.015985 0.034431 BFGS: 233 05:14:07 0.013397 0.031480 BFGS: 234 05:14:07 0.011054 0.029503 BFGS: 235 05:14:07 0.008956 0.028212 BFGS: 236 05:14:07 0.007098 0.026050 BFGS: 237 05:14:07 0.005459 0.022864 BFGS: 238 05:14:07 0.004038 0.019679 BFGS: 239 05:14:07 0.002832 0.016495 BFGS: 240 05:14:07 0.001842 0.013313 BFGS: 241 05:14:07 0.001065 0.010132 BFGS: 242 05:14:08 0.000501 0.006952 BFGS: 243 05:14:08 0.000147 0.003773 BFGS: 244 05:14:08 0.000004 0.000596 BFGS: 245 05:14:08 0.000000 0.000002 BFGS: 246 05:14:08 0.000000 0.000000 Minimization converged after 246 steps. Maximum force component: 4.1985986174329625e-10 eV/Angstrom Maximum stress component: 1.0501732027760735e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.11217047e-01 8.11217047e-01 6.32148099e-32] [1.88782953e-01 1.88782953e-01 0.00000000e+00] [1.88782953e-01 8.11217047e-01 3.28717012e-32] [8.11217047e-01 1.88782953e-01 0.00000000e+00] [3.11217047e-01 3.11217047e-01 5.00000000e-01] [6.88782953e-01 6.88782953e-01 5.00000000e-01] [6.88782953e-01 3.11217047e-01 5.00000000e-01] [3.11217047e-01 6.88782953e-01 5.00000000e-01]] cellpar = Cell([[14.710842624310638, 1.4928323066120854e-35, -1.033955289232678e-31], [2.6196522130031443e-36, 14.710842624310636, 2.5947098015919837e-16], [1.0699775368538935e-31, 1.639603318674049e-16, 9.749259435612538]]) forces = [[ 4.19859862e-10 4.19859862e-10 7.40552072e-27] [-4.19859862e-10 -4.19859862e-10 -7.40552072e-27] [-4.19859862e-10 4.19859862e-10 7.40552072e-27] [ 4.19859862e-10 -4.19859862e-10 -7.40552072e-27] [ 4.19859862e-10 4.19859862e-10 7.40552072e-27] [-4.19859862e-10 -4.19859862e-10 -7.40552072e-27] [-4.19859862e-10 4.19859862e-10 7.40552072e-27] [ 4.19859862e-10 -4.19859862e-10 -7.40552072e-27]] stress = [-1.43369745e-12 -1.43369745e-12 -1.05017320e-11 -1.88318644e-27 -3.48863880e-44 -5.17946198e-60] energy per atom = 2.7755575615628914e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0