element(s): ['B', 'O'] AFLOW prototype label: A2B_mC12_12_2i_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2467', '0.63738903', '2.6558975', '113.6745', '0.34131793', '0.023772988', '0.42296288', '0.41593818', '0.69608855', '0.36258224'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'O'] representative atom coordinates = [[0.34131793 0. 0.02377299] [0.42296288 0. 0.41593818] [0.69608855 0. 0.36258224]] spacegroup = 12 cell = [[4.2467, 0, 0], [0, 2.7068, 0], [-4.5288917546121, 0, 10.329591904572]] ========================================= Step Time Energy fmax BFGS: 0 09:26:40 -41.862219 17.357983 BFGS: 1 09:26:40 -44.959905 16.238339 BFGS: 2 09:26:41 -47.119438 16.107188 BFGS: 3 09:26:41 -48.661898 15.532794 BFGS: 4 09:26:41 -50.009831 15.084140 BFGS: 5 09:26:41 -51.235875 14.604410 BFGS: 6 09:26:41 -52.389948 14.162570 BFGS: 7 09:26:41 -53.520072 13.672752 BFGS: 8 09:26:41 -54.597373 13.295143 BFGS: 9 09:26:41 -55.656365 12.952075 BFGS: 10 09:26:41 -56.655883 12.178060 BFGS: 11 09:26:41 -57.592470 11.811528 BFGS: 12 09:26:41 -58.497840 11.527162 BFGS: 13 09:26:41 -59.381753 11.268505 BFGS: 14 09:26:41 -60.236976 10.704259 BFGS: 15 09:26:41 -61.052167 10.025713 BFGS: 16 09:26:41 -61.893861 10.007272 BFGS: 17 09:26:41 -62.732500 9.919601 BFGS: 18 09:26:41 -63.526446 9.418024 BFGS: 19 09:26:41 -64.264726 8.807409 BFGS: 20 09:26:41 -65.009364 8.873538 BFGS: 21 09:26:42 -65.764317 9.295649 BFGS: 22 09:26:42 -66.492856 9.778809 BFGS: 23 09:26:42 -67.218730 10.259448 BFGS: 24 09:26:42 -67.947834 10.727072 BFGS: 25 09:26:42 -68.682956 11.196379 BFGS: 26 09:26:42 -69.445198 11.705399 BFGS: 27 09:26:43 -70.247726 12.192852 BFGS: 28 09:26:43 -71.148045 13.109185 BFGS: 29 09:26:44 -72.390348 16.315764 BFGS: 30 09:26:44 -73.892828 9.390308 BFGS: 31 09:26:44 -74.340801 5.994200 BFGS: 32 09:26:44 -74.633336 5.317845 BFGS: 33 09:26:44 -74.885512 4.857023 BFGS: 34 09:26:44 -75.108994 4.636919 BFGS: 35 09:26:44 -75.296916 4.517650 BFGS: 36 09:26:44 -75.462094 4.424902 BFGS: 37 09:26:44 -75.602185 4.350892 BFGS: 38 09:26:44 -75.722987 4.282169 BFGS: 39 09:26:44 -75.828962 4.213912 BFGS: 40 09:26:45 -75.916277 4.143903 BFGS: 41 09:26:45 -75.993022 4.334984 BFGS: 42 09:26:45 -76.062009 4.207657 BFGS: 43 09:26:45 -76.124323 4.129873 BFGS: 44 09:26:45 -76.182303 4.048809 BFGS: 45 09:26:46 -76.236938 3.961820 BFGS: 46 09:26:46 -76.284817 3.865212 BFGS: 47 09:26:46 -76.310891 3.758895 BFGS: 48 09:26:46 -76.381503 3.689575 BFGS: 49 09:26:46 -76.429245 3.517249 BFGS: 50 09:26:47 -76.477639 3.317307 BFGS: 51 09:26:47 -76.524918 3.112647 BFGS: 52 09:26:47 -76.564920 2.906790 BFGS: 53 09:26:48 -76.608226 2.878642 BFGS: 54 09:26:48 -76.643371 3.073788 BFGS: 55 09:26:48 -76.667878 3.123138 BFGS: 56 09:26:49 -76.688217 3.107921 BFGS: 57 09:26:49 -76.708950 3.035623 BFGS: 58 09:26:49 -76.735252 3.059721 BFGS: 59 09:26:49 -76.765327 3.041493 BFGS: 60 09:26:50 -76.769472 2.959201 BFGS: 61 09:26:50 -76.795311 2.852110 BFGS: 62 09:26:50 -76.817472 2.732580 BFGS: 63 09:26:51 -76.836783 2.691255 BFGS: 64 09:26:51 -76.850499 2.672261 BFGS: 65 09:26:51 -76.869037 2.664714 BFGS: 66 09:26:51 -76.888122 2.655771 BFGS: 67 09:26:51 -76.907967 2.645357 BFGS: 68 09:26:51 -76.928555 2.633769 BFGS: 69 09:26:51 -76.949779 2.621304 BFGS: 70 09:26:52 -76.971502 2.608179 BFGS: 71 09:26:52 -76.993576 2.594525 BFGS: 72 09:26:52 -77.015856 2.580409 BFGS: 73 09:26:52 -77.038198 2.565848 BFGS: 74 09:26:53 -77.060463 2.550813 BFGS: 75 09:26:53 -77.082516 2.535243 BFGS: 76 09:26:53 -77.104226 2.519047 BFGS: 77 09:26:53 -77.124244 2.499806 BFGS: 78 09:26:53 -77.144365 2.491205 BFGS: 79 09:26:53 -77.163932 2.479294 BFGS: 80 09:26:53 -77.202177 2.485843 BFGS: 81 09:26:54 -77.216976 2.455729 BFGS: 82 09:26:54 -77.231212 2.430626 BFGS: 83 09:26:54 -77.244897 2.409223 BFGS: 84 09:26:54 -77.258027 2.391005 BFGS: 85 09:26:54 -77.270601 2.375744 BFGS: 86 09:26:54 -77.282623 2.363408 BFGS: 87 09:26:55 -77.294115 2.354113 BFGS: 88 09:26:55 -77.309909 2.352596 BFGS: 89 09:26:55 -77.320175 2.349963 BFGS: 90 09:26:55 -77.330354 2.351334 BFGS: 91 09:26:55 -77.337485 2.321180 BFGS: 92 09:26:55 -77.345120 2.276135 BFGS: 93 09:26:55 -77.365762 2.376863 BFGS: 94 09:26:56 -77.372229 2.426167 BFGS: 95 09:26:56 -77.390022 2.550026 BFGS: 96 09:26:56 -77.398524 2.606916 BFGS: 97 09:26:56 -77.411629 2.719428 BFGS: 98 09:26:57 -77.406302 2.813185 BFGS: 99 09:26:57 -77.413116 2.844542 BFGS: 100 09:26:57 -77.424575 2.907832 BFGS: 101 09:26:57 -77.443801 2.962845 BFGS: 102 09:26:57 -77.460109 3.012733 BFGS: 103 09:26:57 -77.493903 2.940641 BFGS: 104 09:26:57 -77.539270 2.836374 BFGS: 105 09:26:57 -77.595366 2.841022 BFGS: 106 09:26:58 -77.660766 2.887848 BFGS: 107 09:26:58 -77.745655 3.025088 BFGS: 108 09:26:58 -77.831689 3.138653 BFGS: 109 09:26:58 -77.847286 3.101428 BFGS: 110 09:26:58 -77.894213 3.135822 BFGS: 111 09:26:58 -77.946615 3.144929 BFGS: 112 09:26:58 -78.002847 3.135969 BFGS: 113 09:26:58 -78.042612 3.109842 BFGS: 114 09:26:59 -78.088606 3.125455 BFGS: 115 09:26:59 -78.119666 3.082353 BFGS: 116 09:26:59 -78.178188 3.077572 BFGS: 117 09:26:59 -78.227053 3.050179 BFGS: 118 09:27:00 -78.271780 3.005133 BFGS: 119 09:27:00 -78.298504 2.931341 BFGS: 120 09:27:00 -78.336822 2.868367 BFGS: 121 09:27:01 -78.380334 2.819885 BFGS: 122 09:27:01 -78.420501 2.768855 BFGS: 123 09:27:01 -78.459093 2.715794 BFGS: 124 09:27:01 -78.496927 2.661517 BFGS: 125 09:27:02 -78.535004 2.592556 BFGS: 126 09:27:02 -78.573470 2.543206 BFGS: 127 09:27:02 -78.610639 2.493735 BFGS: 128 09:27:02 -78.647275 2.438823 BFGS: 129 09:27:03 -78.683530 2.381169 BFGS: 130 09:27:03 -78.717719 2.338433 BFGS: 131 09:27:03 -78.755048 2.225628 BFGS: 132 09:27:03 -78.798310 2.138655 BFGS: 133 09:27:03 -78.833224 2.014940 BFGS: 134 09:27:03 -78.866491 1.903107 BFGS: 135 09:27:03 -78.881415 1.784016 BFGS: 136 09:27:03 -78.912151 1.695238 BFGS: 137 09:27:03 -78.941714 1.605437 BFGS: 138 09:27:03 -78.964779 1.515799 BFGS: 139 09:27:03 -78.993188 1.437582 BFGS: 140 09:27:04 -79.020443 1.347214 BFGS: 141 09:27:04 -79.045594 1.268039 BFGS: 142 09:27:04 -79.070110 1.129570 BFGS: 143 09:27:04 -79.081661 1.024090 BFGS: 144 09:27:05 -79.100534 0.936926 BFGS: 145 09:27:05 -79.118269 0.855870 BFGS: 146 09:27:05 -79.134884 0.789223 BFGS: 147 09:27:06 -79.151003 0.715890 BFGS: 148 09:27:06 -79.166563 0.644818 BFGS: 149 09:27:06 -79.181743 0.576667 BFGS: 150 09:27:06 -79.196942 0.512109 BFGS: 151 09:27:07 -79.212156 0.451012 BFGS: 152 09:27:07 -79.227407 0.408262 BFGS: 153 09:27:07 -79.242912 0.419332 BFGS: 154 09:27:07 -79.258912 0.432344 BFGS: 155 09:27:08 -79.275578 0.444304 BFGS: 156 09:27:08 -79.293174 0.461780 BFGS: 157 09:27:08 -79.312174 0.481439 BFGS: 158 09:27:08 -79.332945 0.503367 BFGS: 159 09:27:09 -79.355915 0.527693 BFGS: 160 09:27:09 -79.381590 0.554563 BFGS: 161 09:27:09 -79.410568 0.584137 BFGS: 162 09:27:09 -79.443559 0.616585 BFGS: 163 09:27:10 -79.510345 0.650545 BFGS: 164 09:27:10 -79.570338 0.687326 BFGS: 165 09:27:10 -79.619508 0.728322 BFGS: 166 09:27:11 -79.643361 0.740097 BFGS: 167 09:27:11 -79.648581 0.726424 BFGS: 168 09:27:11 -79.687656 0.756421 BFGS: 169 09:27:11 -79.753089 0.810783 BFGS: 170 09:27:12 -79.830967 0.872986 BFGS: 171 09:27:12 -79.924579 0.946190 BFGS: 172 09:27:12 -80.038373 1.034297 BFGS: 173 09:27:13 -80.168628 1.134692 BFGS: 174 09:27:13 -80.323643 1.192013 BFGS: 175 09:27:13 -80.497822 1.179552 BFGS: 176 09:27:14 -80.686306 1.359850 BFGS: 177 09:27:14 -80.898403 1.555154 BFGS: 178 09:27:14 -81.135231 1.753735 BFGS: 179 09:27:15 -81.395889 1.942098 BFGS: 180 09:27:15 -81.663990 2.093065 BFGS: 181 09:27:15 -81.938077 2.195540 BFGS: 182 09:27:16 -82.224253 2.258643 BFGS: 183 09:27:16 -82.505318 2.213020 BFGS: 184 09:27:16 -82.779620 2.095844 BFGS: 185 09:27:17 -83.045868 1.918764 BFGS: 186 09:27:17 -83.293783 1.697817 BFGS: 187 09:27:17 -83.553731 1.452751 BFGS: 188 09:27:18 -83.777926 1.179907 BFGS: 189 09:27:18 -83.957340 0.950542 BFGS: 190 09:27:18 -84.100085 0.758303 BFGS: 191 09:27:18 -84.215608 0.692499 BFGS: 192 09:27:18 -84.309856 0.762239 BFGS: 193 09:27:18 -84.387046 0.823019 BFGS: 194 09:27:18 -84.450201 0.873836 BFGS: 195 09:27:18 -84.501795 0.912311 BFGS: 196 09:27:18 -84.544358 0.934643 BFGS: 197 09:27:18 -84.578139 0.945407 BFGS: 198 09:27:18 -84.609892 0.887945 BFGS: 199 09:27:19 -84.640318 0.796703 BFGS: 200 09:27:19 -84.671622 0.639667 BFGS: 201 09:27:19 -84.689554 0.503511 BFGS: 202 09:27:19 -84.699993 0.383400 BFGS: 203 09:27:19 -84.701910 0.339438 BFGS: 204 09:27:19 -84.702503 0.329766 BFGS: 205 09:27:19 -84.703426 0.326269 BFGS: 206 09:27:19 -84.704950 0.326282 BFGS: 207 09:27:19 -84.707268 0.320855 BFGS: 208 09:27:19 -84.710643 0.296379 BFGS: 209 09:27:19 -84.714539 0.319274 BFGS: 210 09:27:19 -84.718820 0.330795 BFGS: 211 09:27:19 -84.723448 0.336117 BFGS: 212 09:27:19 -84.728211 0.338058 BFGS: 213 09:27:19 -84.733143 0.337284 BFGS: 214 09:27:19 -84.738186 0.334739 BFGS: 215 09:27:20 -84.743302 0.330911 BFGS: 216 09:27:20 -84.748464 0.326077 BFGS: 217 09:27:20 -84.753649 0.320417 BFGS: 218 09:27:20 -84.758839 0.314051 BFGS: 219 09:27:20 -84.764018 0.307071 BFGS: 220 09:27:20 -84.769172 0.299542 BFGS: 221 09:27:20 -84.774287 0.291521 BFGS: 222 09:27:20 -84.779353 0.283049 BFGS: 223 09:27:20 -84.784358 0.274166 BFGS: 224 09:27:20 -84.789294 0.264904 BFGS: 225 09:27:20 -84.794150 0.255292 BFGS: 226 09:27:20 -84.798920 0.245356 BFGS: 227 09:27:20 -84.803596 0.235124 BFGS: 228 09:27:20 -84.808170 0.224621 BFGS: 229 09:27:20 -84.812638 0.213874 BFGS: 230 09:27:20 -84.816994 0.202913 BFGS: 231 09:27:21 -84.821231 0.191771 BFGS: 232 09:27:21 -84.825347 0.180488 BFGS: 233 09:27:21 -84.829335 0.183624 BFGS: 234 09:27:21 -84.833192 0.190980 BFGS: 235 09:27:21 -84.836914 0.198186 BFGS: 236 09:27:21 -84.840497 0.205232 BFGS: 237 09:27:21 -84.843938 0.212105 BFGS: 238 09:27:21 -84.847233 0.218785 BFGS: 239 09:27:21 -84.850379 0.225250 BFGS: 240 09:27:21 -84.853373 0.231474 BFGS: 241 09:27:21 -84.856212 0.237423 BFGS: 242 09:27:21 -84.858894 0.243061 BFGS: 243 09:27:21 -84.861417 0.248342 BFGS: 244 09:27:21 -84.863778 0.253214 BFGS: 245 09:27:21 -84.865976 0.257617 BFGS: 246 09:27:21 -84.868012 0.261478 BFGS: 247 09:27:21 -84.869884 0.264712 BFGS: 248 09:27:21 -84.871596 0.267216 BFGS: 249 09:27:22 -84.873149 0.268864 BFGS: 250 09:27:22 -84.874552 0.269502 BFGS: 251 09:27:22 -84.875811 0.268938 BFGS: 252 09:27:22 -84.876943 0.266927 BFGS: 253 09:27:22 -84.877968 0.263157 BFGS: 254 09:27:22 -84.878916 0.257230 BFGS: 255 09:27:22 -84.879827 0.251946 BFGS: 256 09:27:22 -84.880753 0.255669 BFGS: 257 09:27:22 -84.881755 0.256418 BFGS: 258 09:27:22 -84.882891 0.253608 BFGS: 259 09:27:22 -84.884214 0.246726 BFGS: 260 09:27:22 -84.885757 0.235373 BFGS: 261 09:27:22 -84.887544 0.219226 BFGS: 262 09:27:22 -84.889457 0.200195 BFGS: 263 09:27:22 -84.891571 0.176008 BFGS: 264 09:27:22 -84.893798 0.147462 BFGS: 265 09:27:22 -84.896014 0.117925 BFGS: 266 09:27:22 -84.898073 0.094740 BFGS: 267 09:27:23 -84.899831 0.102098 BFGS: 268 09:27:23 -84.901187 0.119283 BFGS: 269 09:27:23 -84.902126 0.122209 BFGS: 270 09:27:23 -84.902727 0.107045 BFGS: 271 09:27:23 -84.903130 0.072513 BFGS: 272 09:27:23 -84.903401 0.031042 BFGS: 273 09:27:23 -84.903544 0.012820 BFGS: 274 09:27:23 -84.903580 0.015193 BFGS: 275 09:27:23 -84.903595 0.011296 BFGS: 276 09:27:23 -84.903604 0.005881 BFGS: 277 09:27:23 -84.903608 0.002666 BFGS: 278 09:27:23 -84.903609 0.002070 BFGS: 279 09:27:23 -84.903609 0.002084 BFGS: 280 09:27:23 -84.903609 0.002067 BFGS: 281 09:27:23 -84.903609 0.001938 BFGS: 282 09:27:23 -84.903609 0.001967 BFGS: 283 09:27:23 -84.903609 0.002819 BFGS: 284 09:27:23 -84.903610 0.004063 BFGS: 285 09:27:24 -84.903611 0.005948 BFGS: 286 09:27:24 -84.903616 0.008726 BFGS: 287 09:27:24 -84.903629 0.012472 BFGS: 288 09:27:24 -84.903656 0.017802 BFGS: 289 09:27:24 -84.903699 0.019893 BFGS: 290 09:27:24 -84.903737 0.013549 BFGS: 291 09:27:24 -84.903754 0.003975 BFGS: 292 09:27:24 -84.903756 0.000373 BFGS: 293 09:27:24 -84.903756 0.000159 BFGS: 294 09:27:24 -84.903756 0.000094 BFGS: 295 09:27:24 -84.903756 0.000037 BFGS: 296 09:27:24 -84.903756 0.000021 BFGS: 297 09:27:24 -84.903756 0.000011 BFGS: 298 09:27:24 -84.903756 0.000005 BFGS: 299 09:27:24 -84.903756 0.000002 BFGS: 300 09:27:25 -84.903756 0.000001 BFGS: 301 09:27:25 -84.903756 0.000000 BFGS: 302 09:27:25 -84.903756 0.000000 BFGS: 303 09:27:25 -84.903756 0.000000 Minimization converged after 303 steps. Maximum force component: 3.017058851566397e-09 eV/Angstrom Maximum stress component: 2.679269394243971e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'O', 'O', 'O', 'O'] basis = [[3.84380280e-01 5.32454559e-33 3.82852103e-02] [6.15619720e-01 0.00000000e+00 9.61714790e-01] [8.84380280e-01 5.00000000e-01 3.82852103e-02] [1.15619720e-01 5.00000000e-01 9.61714790e-01] [7.13571050e-01 0.00000000e+00 2.85178287e-01] [2.86428950e-01 4.44256564e-33 7.14821713e-01] [2.13571050e-01 5.00000000e-01 2.85178287e-01] [7.86428950e-01 5.00000000e-01 7.14821713e-01] [6.74201953e-02 4.89988858e-33 3.00565146e-01] [9.32579805e-01 3.91991086e-33 6.99434854e-01] [5.67420195e-01 5.00000000e-01 3.00565146e-01] [4.32579805e-01 5.00000000e-01 6.99434854e-01]] cellpar = Cell([[4.771180807306386, -4.207986545612058e-18, 1.818381915392897], [2.5774207595490785e-17, 2.94791898879079, -8.426643176056277e-18], [-9.43781623905197, 2.607384115714125e-18, 5.647120735761281]]) forces = [[-6.41876954e-10 -1.45116427e-27 3.01705885e-09] [ 6.41876954e-10 1.45116427e-27 -3.01705885e-09] [-6.41876954e-10 -1.45101892e-27 3.01705885e-09] [ 6.41876954e-10 1.45101892e-27 -3.01705885e-09] [ 2.58227968e-09 -2.46940584e-27 1.29454253e-09] [-2.58227968e-09 2.46940584e-27 -1.29454253e-09] [ 2.58227968e-09 -2.46940584e-27 1.29454253e-09] [-2.58227968e-09 2.46940584e-27 -1.29454253e-09] [-3.18008754e-10 1.37715718e-27 -1.89463556e-09] [ 3.18008754e-10 -1.37713901e-27 1.89463556e-09] [-3.18008754e-10 1.37713901e-27 -1.89463556e-09] [ 3.18008754e-10 -1.37713901e-27 1.89463556e-09]] stress = [-1.77113029e-10 2.42713202e-10 -2.77483026e-11 2.56171939e-27 -2.67926939e-10 1.44953285e-27] energy per atom = -7.030977866546844 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC12_12_2i_i, while relaxed is A2B_hR6_166_2c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.