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 00:10:41 -41.862219 17.3580 BFGS: 1 00:10:41 -44.959905 16.2383 BFGS: 2 00:10:41 -47.119438 16.1072 BFGS: 3 00:10:41 -48.661898 15.5328 BFGS: 4 00:10:41 -50.009831 15.0841 BFGS: 5 00:10:41 -51.235875 14.6044 BFGS: 6 00:10:41 -52.389948 14.1626 BFGS: 7 00:10:41 -53.520072 13.6728 BFGS: 8 00:10:41 -54.597373 13.2951 BFGS: 9 00:10:41 -55.656365 12.9521 BFGS: 10 00:10:42 -56.655883 12.1781 BFGS: 11 00:10:42 -57.592470 11.8115 BFGS: 12 00:10:42 -58.497840 11.5272 BFGS: 13 00:10:42 -59.381753 11.2685 BFGS: 14 00:10:42 -60.236976 10.7043 BFGS: 15 00:10:42 -61.052167 10.0257 BFGS: 16 00:10:42 -61.893861 10.0073 BFGS: 17 00:10:42 -62.732500 9.9196 BFGS: 18 00:10:42 -63.526446 9.4180 BFGS: 19 00:10:42 -64.264726 8.8074 BFGS: 20 00:10:42 -65.009364 8.8735 BFGS: 21 00:10:42 -65.764317 9.2956 BFGS: 22 00:10:42 -66.492856 9.7788 BFGS: 23 00:10:42 -67.218730 10.2594 BFGS: 24 00:10:42 -67.947834 10.7271 BFGS: 25 00:10:42 -68.682956 11.1964 BFGS: 26 00:10:42 -69.445198 11.7054 BFGS: 27 00:10:42 -70.247726 12.1929 BFGS: 28 00:10:42 -71.148045 13.1092 BFGS: 29 00:10:42 -72.390348 16.3158 BFGS: 30 00:10:42 -73.892828 9.3903 BFGS: 31 00:10:42 -74.340801 5.9942 BFGS: 32 00:10:42 -74.633336 5.3178 BFGS: 33 00:10:42 -74.885512 4.8570 BFGS: 34 00:10:42 -75.108994 4.6369 BFGS: 35 00:10:43 -75.296916 4.5176 BFGS: 36 00:10:43 -75.462094 4.4249 BFGS: 37 00:10:43 -75.602185 4.3509 BFGS: 38 00:10:43 -75.722987 4.2822 BFGS: 39 00:10:43 -75.828962 4.2139 BFGS: 40 00:10:43 -75.916277 4.1439 BFGS: 41 00:10:43 -75.993022 4.3350 BFGS: 42 00:10:43 -76.062009 4.2077 BFGS: 43 00:10:43 -76.124323 4.1299 BFGS: 44 00:10:43 -76.182303 4.0488 BFGS: 45 00:10:43 -76.236938 3.9618 BFGS: 46 00:10:43 -76.284817 3.8652 BFGS: 47 00:10:43 -76.310891 3.7589 BFGS: 48 00:10:43 -76.381503 3.6896 BFGS: 49 00:10:43 -76.429245 3.5172 BFGS: 50 00:10:43 -76.477639 3.3173 BFGS: 51 00:10:43 -76.524918 3.1126 BFGS: 52 00:10:43 -76.564920 2.9068 BFGS: 53 00:10:43 -76.608226 2.8786 BFGS: 54 00:10:43 -76.643371 3.0738 BFGS: 55 00:10:43 -76.667878 3.1231 BFGS: 56 00:10:43 -76.688217 3.1079 BFGS: 57 00:10:43 -76.708950 3.0356 BFGS: 58 00:10:43 -76.735252 3.0597 BFGS: 59 00:10:43 -76.765327 3.0415 BFGS: 60 00:10:44 -76.769472 2.9592 BFGS: 61 00:10:44 -76.795311 2.8521 BFGS: 62 00:10:44 -76.817472 2.7326 BFGS: 63 00:10:44 -76.836783 2.6913 BFGS: 64 00:10:44 -76.850499 2.6723 BFGS: 65 00:10:44 -76.869037 2.6647 BFGS: 66 00:10:44 -76.888122 2.6558 BFGS: 67 00:10:44 -76.907967 2.6454 BFGS: 68 00:10:44 -76.928555 2.6338 BFGS: 69 00:10:44 -76.949779 2.6213 BFGS: 70 00:10:44 -76.971502 2.6082 BFGS: 71 00:10:44 -76.993576 2.5945 BFGS: 72 00:10:44 -77.015856 2.5804 BFGS: 73 00:10:44 -77.038198 2.5658 BFGS: 74 00:10:44 -77.060463 2.5508 BFGS: 75 00:10:44 -77.082516 2.5352 BFGS: 76 00:10:44 -77.104226 2.5190 BFGS: 77 00:10:44 -77.124244 2.4998 BFGS: 78 00:10:44 -77.144365 2.4912 BFGS: 79 00:10:44 -77.163932 2.4793 BFGS: 80 00:10:44 -77.202177 2.4858 BFGS: 81 00:10:44 -77.216976 2.4557 BFGS: 82 00:10:44 -77.231212 2.4306 BFGS: 83 00:10:44 -77.244897 2.4092 BFGS: 84 00:10:44 -77.258027 2.3910 BFGS: 85 00:10:44 -77.270601 2.3757 BFGS: 86 00:10:44 -77.282623 2.3634 BFGS: 87 00:10:45 -77.294115 2.3541 BFGS: 88 00:10:45 -77.309909 2.3526 BFGS: 89 00:10:45 -77.320175 2.3500 BFGS: 90 00:10:45 -77.330354 2.3513 BFGS: 91 00:10:45 -77.337485 2.3212 BFGS: 92 00:10:45 -77.345120 2.2761 BFGS: 93 00:10:45 -77.365762 2.3769 BFGS: 94 00:10:45 -77.372229 2.4262 BFGS: 95 00:10:45 -77.390022 2.5500 BFGS: 96 00:10:45 -77.398524 2.6069 BFGS: 97 00:10:45 -77.411629 2.7194 BFGS: 98 00:10:45 -77.406302 2.8132 BFGS: 99 00:10:45 -77.413116 2.8445 BFGS: 100 00:10:45 -77.424575 2.9078 BFGS: 101 00:10:45 -77.443801 2.9628 BFGS: 102 00:10:45 -77.460109 3.0127 BFGS: 103 00:10:45 -77.493903 2.9406 BFGS: 104 00:10:45 -77.539270 2.8364 BFGS: 105 00:10:45 -77.595366 2.8410 BFGS: 106 00:10:45 -77.660766 2.8878 BFGS: 107 00:10:45 -77.745655 3.0251 BFGS: 108 00:10:45 -77.831689 3.1387 BFGS: 109 00:10:46 -77.847286 3.1014 BFGS: 110 00:10:46 -77.894213 3.1358 BFGS: 111 00:10:46 -77.946615 3.1449 BFGS: 112 00:10:46 -78.002847 3.1360 BFGS: 113 00:10:46 -78.042612 3.1098 BFGS: 114 00:10:46 -78.088606 3.1255 BFGS: 115 00:10:46 -78.119666 3.0824 BFGS: 116 00:10:46 -78.178188 3.0776 BFGS: 117 00:10:46 -78.227053 3.0502 BFGS: 118 00:10:46 -78.271780 3.0051 BFGS: 119 00:10:46 -78.298504 2.9313 BFGS: 120 00:10:46 -78.336822 2.8684 BFGS: 121 00:10:46 -78.380334 2.8199 BFGS: 122 00:10:46 -78.420501 2.7689 BFGS: 123 00:10:46 -78.459093 2.7158 BFGS: 124 00:10:46 -78.496927 2.6615 BFGS: 125 00:10:46 -78.535004 2.5926 BFGS: 126 00:10:46 -78.573470 2.5432 BFGS: 127 00:10:46 -78.610639 2.4937 BFGS: 128 00:10:46 -78.647275 2.4388 BFGS: 129 00:10:46 -78.683530 2.3812 BFGS: 130 00:10:46 -78.717719 2.3384 BFGS: 131 00:10:46 -78.755048 2.2256 BFGS: 132 00:10:46 -78.798310 2.1387 BFGS: 133 00:10:46 -78.833224 2.0149 BFGS: 134 00:10:47 -78.866491 1.9031 BFGS: 135 00:10:47 -78.881415 1.7840 BFGS: 136 00:10:47 -78.912151 1.6952 BFGS: 137 00:10:47 -78.941714 1.6054 BFGS: 138 00:10:47 -78.964779 1.5158 BFGS: 139 00:10:47 -78.993188 1.4376 BFGS: 140 00:10:47 -79.020443 1.3472 BFGS: 141 00:10:47 -79.045594 1.2680 BFGS: 142 00:10:47 -79.070110 1.1296 BFGS: 143 00:10:47 -79.081661 1.0241 BFGS: 144 00:10:47 -79.100534 0.9369 BFGS: 145 00:10:47 -79.118269 0.8559 BFGS: 146 00:10:47 -79.134884 0.7892 BFGS: 147 00:10:47 -79.151003 0.7159 BFGS: 148 00:10:47 -79.166563 0.6448 BFGS: 149 00:10:47 -79.181743 0.5767 BFGS: 150 00:10:47 -79.196942 0.5121 BFGS: 151 00:10:47 -79.212156 0.4510 BFGS: 152 00:10:47 -79.227407 0.4083 BFGS: 153 00:10:47 -79.242912 0.4193 BFGS: 154 00:10:47 -79.258912 0.4323 BFGS: 155 00:10:47 -79.275578 0.4443 BFGS: 156 00:10:47 -79.293174 0.4618 BFGS: 157 00:10:47 -79.312174 0.4814 BFGS: 158 00:10:48 -79.332945 0.5034 BFGS: 159 00:10:48 -79.355915 0.5277 BFGS: 160 00:10:48 -79.381590 0.5546 BFGS: 161 00:10:48 -79.410568 0.5841 BFGS: 162 00:10:48 -79.443559 0.6166 BFGS: 163 00:10:48 -79.510345 0.6505 BFGS: 164 00:10:48 -79.570338 0.6873 BFGS: 165 00:10:48 -79.619508 0.7283 BFGS: 166 00:10:48 -79.643361 0.7401 BFGS: 167 00:10:48 -79.648581 0.7264 BFGS: 168 00:10:48 -79.687656 0.7564 BFGS: 169 00:10:48 -79.753089 0.8108 BFGS: 170 00:10:48 -79.830967 0.8730 BFGS: 171 00:10:48 -79.924579 0.9462 BFGS: 172 00:10:48 -80.038373 1.0343 BFGS: 173 00:10:48 -80.168628 1.1347 BFGS: 174 00:10:48 -80.323643 1.1920 BFGS: 175 00:10:48 -80.497822 1.1796 BFGS: 176 00:10:48 -80.686306 1.3598 BFGS: 177 00:10:48 -80.898403 1.5552 BFGS: 178 00:10:48 -81.135231 1.7537 BFGS: 179 00:10:48 -81.395889 1.9421 BFGS: 180 00:10:49 -81.663990 2.0931 BFGS: 181 00:10:49 -81.938077 2.1955 BFGS: 182 00:10:49 -82.224253 2.2586 BFGS: 183 00:10:49 -82.505318 2.2130 BFGS: 184 00:10:49 -82.779620 2.0958 BFGS: 185 00:10:49 -83.045868 1.9188 BFGS: 186 00:10:49 -83.293783 1.6978 BFGS: 187 00:10:49 -83.553731 1.4528 BFGS: 188 00:10:49 -83.777926 1.1799 BFGS: 189 00:10:49 -83.957340 0.9505 BFGS: 190 00:10:49 -84.100085 0.7583 BFGS: 191 00:10:49 -84.215608 0.6925 BFGS: 192 00:10:49 -84.309856 0.7622 BFGS: 193 00:10:49 -84.387046 0.8230 BFGS: 194 00:10:49 -84.450201 0.8738 BFGS: 195 00:10:49 -84.501795 0.9123 BFGS: 196 00:10:49 -84.544358 0.9346 BFGS: 197 00:10:49 -84.578139 0.9454 BFGS: 198 00:10:50 -84.609892 0.8879 BFGS: 199 00:10:50 -84.640318 0.7967 BFGS: 200 00:10:50 -84.671622 0.6397 BFGS: 201 00:10:50 -84.689554 0.5035 BFGS: 202 00:10:50 -84.699993 0.3834 BFGS: 203 00:10:50 -84.701910 0.3394 BFGS: 204 00:10:50 -84.702503 0.3298 BFGS: 205 00:10:50 -84.703426 0.3263 BFGS: 206 00:10:50 -84.704950 0.3263 BFGS: 207 00:10:50 -84.707268 0.3209 BFGS: 208 00:10:50 -84.710643 0.2964 BFGS: 209 00:10:50 -84.714539 0.3193 BFGS: 210 00:10:50 -84.718820 0.3308 BFGS: 211 00:10:50 -84.723448 0.3361 BFGS: 212 00:10:50 -84.728211 0.3381 BFGS: 213 00:10:50 -84.733143 0.3373 BFGS: 214 00:10:50 -84.738186 0.3347 BFGS: 215 00:10:50 -84.743302 0.3309 BFGS: 216 00:10:51 -84.748464 0.3261 BFGS: 217 00:10:51 -84.753649 0.3204 BFGS: 218 00:10:51 -84.758839 0.3141 BFGS: 219 00:10:51 -84.764018 0.3071 BFGS: 220 00:10:51 -84.769172 0.2995 BFGS: 221 00:10:51 -84.774287 0.2915 BFGS: 222 00:10:51 -84.779353 0.2830 BFGS: 223 00:10:51 -84.784358 0.2742 BFGS: 224 00:10:51 -84.789294 0.2649 BFGS: 225 00:10:51 -84.794150 0.2553 BFGS: 226 00:10:51 -84.798920 0.2454 BFGS: 227 00:10:51 -84.803596 0.2351 BFGS: 228 00:10:51 -84.808170 0.2246 BFGS: 229 00:10:51 -84.812638 0.2139 BFGS: 230 00:10:51 -84.816994 0.2029 BFGS: 231 00:10:51 -84.821231 0.1918 BFGS: 232 00:10:51 -84.825347 0.1805 BFGS: 233 00:10:51 -84.829335 0.1836 BFGS: 234 00:10:51 -84.833192 0.1910 BFGS: 235 00:10:52 -84.836914 0.1982 BFGS: 236 00:10:52 -84.840497 0.2052 BFGS: 237 00:10:52 -84.843938 0.2121 BFGS: 238 00:10:52 -84.847233 0.2188 BFGS: 239 00:10:52 -84.850379 0.2253 BFGS: 240 00:10:52 -84.853373 0.2315 BFGS: 241 00:10:52 -84.856212 0.2374 BFGS: 242 00:10:52 -84.858894 0.2431 BFGS: 243 00:10:52 -84.861417 0.2483 BFGS: 244 00:10:52 -84.863778 0.2532 BFGS: 245 00:10:52 -84.865976 0.2576 BFGS: 246 00:10:52 -84.868012 0.2615 BFGS: 247 00:10:52 -84.869884 0.2647 BFGS: 248 00:10:52 -84.871596 0.2672 BFGS: 249 00:10:52 -84.873149 0.2689 BFGS: 250 00:10:52 -84.874552 0.2695 BFGS: 251 00:10:52 -84.875811 0.2689 BFGS: 252 00:10:52 -84.876943 0.2669 BFGS: 253 00:10:52 -84.877968 0.2632 BFGS: 254 00:10:52 -84.878916 0.2572 BFGS: 255 00:10:52 -84.879827 0.2519 BFGS: 256 00:10:53 -84.880753 0.2557 BFGS: 257 00:10:53 -84.881755 0.2564 BFGS: 258 00:10:53 -84.882891 0.2536 BFGS: 259 00:10:53 -84.884214 0.2467 BFGS: 260 00:10:53 -84.885757 0.2354 BFGS: 261 00:10:53 -84.887544 0.2192 BFGS: 262 00:10:53 -84.889457 0.2002 BFGS: 263 00:10:53 -84.891571 0.1760 BFGS: 264 00:10:53 -84.893798 0.1475 BFGS: 265 00:10:53 -84.896014 0.1179 BFGS: 266 00:10:53 -84.898073 0.0947 BFGS: 267 00:10:53 -84.899831 0.1021 BFGS: 268 00:10:53 -84.901187 0.1193 BFGS: 269 00:10:53 -84.902126 0.1222 BFGS: 270 00:10:53 -84.902727 0.1070 BFGS: 271 00:10:53 -84.903130 0.0725 BFGS: 272 00:10:53 -84.903401 0.0310 BFGS: 273 00:10:53 -84.903544 0.0128 BFGS: 274 00:10:53 -84.903580 0.0152 BFGS: 275 00:10:53 -84.903595 0.0113 BFGS: 276 00:10:53 -84.903604 0.0059 BFGS: 277 00:10:53 -84.903608 0.0027 BFGS: 278 00:10:54 -84.903609 0.0021 BFGS: 279 00:10:54 -84.903609 0.0021 BFGS: 280 00:10:54 -84.903609 0.0021 BFGS: 281 00:10:54 -84.903609 0.0019 BFGS: 282 00:10:54 -84.903609 0.0020 BFGS: 283 00:10:54 -84.903609 0.0028 BFGS: 284 00:10:54 -84.903610 0.0041 BFGS: 285 00:10:54 -84.903611 0.0059 BFGS: 286 00:10:54 -84.903616 0.0087 BFGS: 287 00:10:54 -84.903629 0.0125 BFGS: 288 00:10:54 -84.903656 0.0178 BFGS: 289 00:10:54 -84.903699 0.0199 BFGS: 290 00:10:54 -84.903737 0.0135 BFGS: 291 00:10:54 -84.903754 0.0040 BFGS: 292 00:10:54 -84.903756 0.0004 BFGS: 293 00:10:54 -84.903756 0.0002 BFGS: 294 00:10:54 -84.903756 0.0001 BFGS: 295 00:10:54 -84.903756 0.0000 BFGS: 296 00:10:54 -84.903756 0.0000 BFGS: 297 00:10:54 -84.903756 0.0000 BFGS: 298 00:10:54 -84.903756 0.0000 BFGS: 299 00:10:55 -84.903756 0.0000 BFGS: 300 00:10:55 -84.903756 0.0000 BFGS: 301 00:10:55 -84.903756 0.0000 BFGS: 302 00:10:55 -84.903756 0.0000 BFGS: 303 00:10:55 -84.903756 0.0000 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.