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 14:42:32 -41.862219 17.357983 BFGS: 1 14:42:32 -44.959905 16.238339 BFGS: 2 14:42:32 -47.119438 16.107188 BFGS: 3 14:42:32 -48.661898 15.532794 BFGS: 4 14:42:32 -50.009831 15.084140 BFGS: 5 14:42:32 -51.235875 14.604410 BFGS: 6 14:42:32 -52.389948 14.162570 BFGS: 7 14:42:32 -53.520072 13.672752 BFGS: 8 14:42:32 -54.597373 13.295143 BFGS: 9 14:42:32 -55.656365 12.952075 BFGS: 10 14:42:32 -56.655883 12.178060 BFGS: 11 14:42:32 -57.592470 11.811528 BFGS: 12 14:42:32 -58.497840 11.527162 BFGS: 13 14:42:32 -59.381753 11.268505 BFGS: 14 14:42:32 -60.236976 10.704259 BFGS: 15 14:42:33 -61.052167 10.025713 BFGS: 16 14:42:33 -61.893861 10.007272 BFGS: 17 14:42:33 -62.732500 9.919601 BFGS: 18 14:42:33 -63.526446 9.418024 BFGS: 19 14:42:33 -64.264726 8.807409 BFGS: 20 14:42:33 -65.009364 8.873538 BFGS: 21 14:42:34 -65.764316 9.295649 BFGS: 22 14:42:34 -66.492856 9.778809 BFGS: 23 14:42:34 -67.218730 10.259448 BFGS: 24 14:42:35 -67.947834 10.727071 BFGS: 25 14:42:35 -68.682956 11.196378 BFGS: 26 14:42:35 -69.445197 11.705398 BFGS: 27 14:42:35 -70.247724 12.192851 BFGS: 28 14:42:35 -71.148043 13.109181 BFGS: 29 14:42:35 -72.390343 16.315751 BFGS: 30 14:42:35 -73.892826 9.390348 BFGS: 31 14:42:35 -74.340798 5.994194 BFGS: 32 14:42:35 -74.633333 5.317841 BFGS: 33 14:42:35 -74.885509 4.857019 BFGS: 34 14:42:35 -75.108991 4.636929 BFGS: 35 14:42:35 -75.296914 4.517659 BFGS: 36 14:42:35 -75.462092 4.424910 BFGS: 37 14:42:36 -75.602184 4.350899 BFGS: 38 14:42:36 -75.722986 4.282174 BFGS: 39 14:42:36 -75.828961 4.213917 BFGS: 40 14:42:36 -75.916277 4.143907 BFGS: 41 14:42:36 -75.993021 4.334987 BFGS: 42 14:42:36 -76.062009 4.207658 BFGS: 43 14:42:36 -76.124323 4.129874 BFGS: 44 14:42:36 -76.182303 4.048810 BFGS: 45 14:42:36 -76.236938 3.961820 BFGS: 46 14:42:36 -76.284818 3.865211 BFGS: 47 14:42:36 -76.310891 3.758894 BFGS: 48 14:42:36 -76.381503 3.689574 BFGS: 49 14:42:36 -76.429246 3.517248 BFGS: 50 14:42:36 -76.477639 3.317306 BFGS: 51 14:42:36 -76.524918 3.112646 BFGS: 52 14:42:36 -76.564920 2.906789 BFGS: 53 14:42:36 -76.608226 2.878637 BFGS: 54 14:42:36 -76.643371 3.073785 BFGS: 55 14:42:36 -76.667879 3.123135 BFGS: 56 14:42:36 -76.688218 3.107919 BFGS: 57 14:42:36 -76.708951 3.035622 BFGS: 58 14:42:36 -76.735252 3.059721 BFGS: 59 14:42:36 -76.765327 3.041495 BFGS: 60 14:42:36 -76.769473 2.959202 BFGS: 61 14:42:37 -76.795312 2.852111 BFGS: 62 14:42:37 -76.817473 2.732580 BFGS: 63 14:42:37 -76.836783 2.691255 BFGS: 64 14:42:37 -76.850499 2.672261 BFGS: 65 14:42:37 -76.869038 2.664715 BFGS: 66 14:42:37 -76.888122 2.655772 BFGS: 67 14:42:37 -76.907968 2.645358 BFGS: 68 14:42:37 -76.928555 2.633769 BFGS: 69 14:42:37 -76.949780 2.621305 BFGS: 70 14:42:37 -76.971502 2.608180 BFGS: 71 14:42:37 -76.993576 2.594526 BFGS: 72 14:42:37 -77.015856 2.580411 BFGS: 73 14:42:37 -77.038198 2.565849 BFGS: 74 14:42:37 -77.060463 2.550814 BFGS: 75 14:42:37 -77.082516 2.535244 BFGS: 76 14:42:38 -77.104227 2.519048 BFGS: 77 14:42:38 -77.124244 2.499807 BFGS: 78 14:42:38 -77.144366 2.491206 BFGS: 79 14:42:38 -77.163932 2.479295 BFGS: 80 14:42:39 -77.202178 2.485844 BFGS: 81 14:42:39 -77.216977 2.455730 BFGS: 82 14:42:39 -77.231213 2.430627 BFGS: 83 14:42:39 -77.244898 2.409225 BFGS: 84 14:42:39 -77.258028 2.391006 BFGS: 85 14:42:39 -77.270602 2.375745 BFGS: 86 14:42:39 -77.282624 2.363409 BFGS: 87 14:42:39 -77.294116 2.354114 BFGS: 88 14:42:39 -77.309910 2.352597 BFGS: 89 14:42:40 -77.320176 2.349963 BFGS: 90 14:42:40 -77.330355 2.351335 BFGS: 91 14:42:40 -77.337486 2.321180 BFGS: 92 14:42:40 -77.345121 2.276137 BFGS: 93 14:42:40 -77.365763 2.376867 BFGS: 94 14:42:40 -77.372231 2.426169 BFGS: 95 14:42:40 -77.390023 2.550024 BFGS: 96 14:42:40 -77.398525 2.606914 BFGS: 97 14:42:40 -77.411631 2.719434 BFGS: 98 14:42:40 -77.406304 2.813196 BFGS: 99 14:42:40 -77.413119 2.844553 BFGS: 100 14:42:41 -77.424579 2.907854 BFGS: 101 14:42:41 -77.443805 2.962892 BFGS: 102 14:42:41 -77.460109 3.012767 BFGS: 103 14:42:41 -77.493885 2.940506 BFGS: 104 14:42:41 -77.539284 2.836888 BFGS: 105 14:42:41 -77.595194 2.840305 BFGS: 106 14:42:41 -77.660560 2.889925 BFGS: 107 14:42:41 -77.745398 3.028147 BFGS: 108 14:42:41 -77.831378 3.143385 BFGS: 109 14:42:41 -77.846667 3.106934 BFGS: 110 14:42:41 -77.893554 3.142062 BFGS: 111 14:42:41 -77.945925 3.151504 BFGS: 112 14:42:41 -78.002144 3.142892 BFGS: 113 14:42:42 -78.042605 3.118473 BFGS: 114 14:42:42 -78.087806 3.132656 BFGS: 115 14:42:42 -78.131386 3.114172 BFGS: 116 14:42:42 -78.177989 3.083964 BFGS: 117 14:42:42 -78.221838 3.046550 BFGS: 118 14:42:42 -78.272158 3.011201 BFGS: 119 14:42:42 -78.299369 2.931735 BFGS: 120 14:42:42 -78.338206 2.865489 BFGS: 121 14:42:42 -78.377048 2.805649 BFGS: 122 14:42:42 -78.415714 2.750159 BFGS: 123 14:42:42 -78.454086 2.696388 BFGS: 124 14:42:42 -78.492858 2.644355 BFGS: 125 14:42:42 -78.530618 2.576643 BFGS: 126 14:42:42 -78.568473 2.527433 BFGS: 127 14:42:43 -78.611513 2.491912 BFGS: 128 14:42:43 -78.644035 2.441132 BFGS: 129 14:42:43 -78.680916 2.386210 BFGS: 130 14:42:43 -78.720881 2.355228 BFGS: 131 14:42:43 -78.758867 2.246813 BFGS: 132 14:42:43 -78.802853 2.165583 BFGS: 133 14:42:43 -78.838530 2.048087 BFGS: 134 14:42:43 -78.872987 1.944172 BFGS: 135 14:42:43 -78.900491 1.843134 BFGS: 136 14:42:43 -78.915532 1.740608 BFGS: 137 14:42:43 -78.947219 1.660590 BFGS: 138 14:42:43 -78.987466 1.560163 BFGS: 139 14:42:43 -79.007572 1.489536 BFGS: 140 14:42:44 -79.037144 1.401787 BFGS: 141 14:42:44 -79.052861 1.304217 BFGS: 142 14:42:44 -79.076811 1.217574 BFGS: 143 14:42:44 -79.100263 1.078161 BFGS: 144 14:42:44 -79.121705 1.001492 BFGS: 145 14:42:44 -79.143096 0.934486 BFGS: 146 14:42:44 -79.164263 0.875466 BFGS: 147 14:42:44 -79.186305 0.820984 BFGS: 148 14:42:44 -79.206831 0.767939 BFGS: 149 14:42:44 -79.227994 0.718276 BFGS: 150 14:42:44 -79.250077 0.672042 BFGS: 151 14:42:44 -79.272833 0.628487 BFGS: 152 14:42:44 -79.296535 0.587466 BFGS: 153 14:42:44 -79.321460 0.549226 BFGS: 154 14:42:44 -79.347888 0.514103 BFGS: 155 14:42:44 -79.375986 0.499999 BFGS: 156 14:42:44 -79.412093 0.526952 BFGS: 157 14:42:44 -79.462205 0.555992 BFGS: 158 14:42:44 -79.497937 0.587828 BFGS: 159 14:42:44 -79.536707 0.552098 BFGS: 160 14:42:44 -79.623456 0.576027 BFGS: 161 14:42:44 -79.658134 0.598296 BFGS: 162 14:42:45 -79.662568 0.655599 BFGS: 163 14:42:45 -79.630833 0.639807 BFGS: 164 14:42:45 -79.675543 0.679734 BFGS: 165 14:42:45 -79.726840 0.727192 BFGS: 166 14:42:45 -79.786103 0.781929 BFGS: 167 14:42:45 -79.854735 0.848094 BFGS: 168 14:42:45 -79.934944 0.926244 BFGS: 169 14:42:45 -80.029399 1.018784 BFGS: 170 14:42:45 -80.141487 1.128434 BFGS: 171 14:42:45 -80.275426 1.257908 BFGS: 172 14:42:45 -80.436246 1.409114 BFGS: 173 14:42:45 -80.629370 1.581455 BFGS: 174 14:42:45 -80.857662 1.767706 BFGS: 175 14:42:45 -81.129734 1.997789 BFGS: 176 14:42:45 -81.375569 2.176772 BFGS: 177 14:42:45 -81.602415 2.309183 BFGS: 178 14:42:45 -81.866088 2.399531 BFGS: 179 14:42:45 -82.127878 2.429855 BFGS: 180 14:42:45 -82.381785 2.401315 BFGS: 181 14:42:45 -82.624941 2.321229 BFGS: 182 14:42:46 -82.855237 2.198987 BFGS: 183 14:42:46 -83.072436 2.046247 BFGS: 184 14:42:46 -83.275584 1.882256 BFGS: 185 14:42:47 -83.459098 1.700081 BFGS: 186 14:42:47 -83.617100 1.523510 BFGS: 187 14:42:47 -83.753142 1.377234 BFGS: 188 14:42:47 -83.869987 1.252522 BFGS: 189 14:42:48 -83.969847 1.132567 BFGS: 190 14:42:48 -84.054499 1.149530 BFGS: 191 14:42:48 -84.124731 1.182695 BFGS: 192 14:42:49 -84.183480 1.178843 BFGS: 193 14:42:49 -84.230656 1.172860 BFGS: 194 14:42:49 -84.268173 1.201827 BFGS: 195 14:42:50 -84.298309 1.263778 BFGS: 196 14:42:50 -84.322250 1.265067 BFGS: 197 14:42:50 -84.342457 1.315239 BFGS: 198 14:42:51 -84.368025 1.316506 BFGS: 199 14:42:51 -84.387555 1.234659 BFGS: 200 14:42:52 -84.402513 1.095225 BFGS: 201 14:42:52 -84.408973 1.004656 BFGS: 202 14:42:52 -84.412662 0.993170 BFGS: 203 14:42:53 -84.416880 1.014599 BFGS: 204 14:42:53 -84.423450 1.030592 BFGS: 205 14:42:54 -84.434131 1.035578 BFGS: 206 14:42:54 -84.446949 1.019695 BFGS: 207 14:42:54 -84.459481 0.991354 BFGS: 208 14:42:54 -84.474423 1.009838 BFGS: 209 14:42:54 -84.489764 1.028477 BFGS: 210 14:42:55 -84.505513 1.037411 BFGS: 211 14:42:55 -84.521601 1.038814 BFGS: 212 14:42:56 -84.537923 1.034235 BFGS: 213 14:42:56 -84.554374 1.024799 BFGS: 214 14:42:56 -84.570852 1.011350 BFGS: 215 14:42:57 -84.587268 0.994549 BFGS: 216 14:42:57 -84.603538 0.974932 BFGS: 217 14:42:57 -84.619586 0.952944 BFGS: 218 14:42:57 -84.635426 0.928580 BFGS: 219 14:42:58 -84.650443 0.903525 BFGS: 220 14:42:58 -84.665367 0.876815 BFGS: 221 14:42:58 -84.680019 0.848402 BFGS: 222 14:42:59 -84.694121 0.820291 BFGS: 223 14:42:59 -84.707842 0.790810 BFGS: 224 14:42:59 -84.721073 0.760624 BFGS: 225 14:43:00 -84.733762 0.730014 BFGS: 226 14:43:00 -84.745884 0.699181 BFGS: 227 14:43:00 -84.757427 0.668293 BFGS: 228 14:43:01 -84.768387 0.637494 BFGS: 229 14:43:01 -84.778764 0.606910 BFGS: 230 14:43:02 -84.788566 0.576648 BFGS: 231 14:43:02 -84.797801 0.546804 BFGS: 232 14:43:02 -84.806483 0.517461 BFGS: 233 14:43:02 -84.814626 0.488687 BFGS: 234 14:43:03 -84.822248 0.460545 BFGS: 235 14:43:03 -84.829367 0.433085 BFGS: 236 14:43:03 -84.836002 0.406351 BFGS: 237 14:43:04 -84.842173 0.380379 BFGS: 238 14:43:04 -84.847901 0.355198 BFGS: 239 14:43:04 -84.853206 0.330832 BFGS: 240 14:43:05 -84.858109 0.307300 BFGS: 241 14:43:05 -84.862631 0.284614 BFGS: 242 14:43:05 -84.866790 0.262785 BFGS: 243 14:43:06 -84.870607 0.241817 BFGS: 244 14:43:06 -84.874101 0.221713 BFGS: 245 14:43:07 -84.877289 0.202472 BFGS: 246 14:43:07 -84.880191 0.184089 BFGS: 247 14:43:07 -84.882822 0.166559 BFGS: 248 14:43:08 -84.885198 0.149872 BFGS: 249 14:43:08 -84.887336 0.134019 BFGS: 250 14:43:08 -84.889249 0.118986 BFGS: 251 14:43:09 -84.890953 0.104760 BFGS: 252 14:43:09 -84.892459 0.091324 BFGS: 253 14:43:09 -84.893781 0.078663 BFGS: 254 14:43:10 -84.894930 0.066757 BFGS: 255 14:43:10 -84.895918 0.055587 BFGS: 256 14:43:10 -84.896755 0.045131 BFGS: 257 14:43:10 -84.897452 0.035368 BFGS: 258 14:43:11 -84.898016 0.026276 BFGS: 259 14:43:11 -84.898457 0.017837 BFGS: 260 14:43:11 -84.898784 0.014147 BFGS: 261 14:43:11 -84.899004 0.013573 BFGS: 262 14:43:12 -84.899124 0.012725 BFGS: 263 14:43:12 -84.899152 0.013691 BFGS: 264 14:43:12 -84.899154 0.013871 BFGS: 265 14:43:13 -84.899155 0.013795 BFGS: 266 14:43:13 -84.899156 0.013541 BFGS: 267 14:43:13 -84.899156 0.013270 BFGS: 268 14:43:14 -84.899156 0.012933 BFGS: 269 14:43:14 -84.899157 0.012313 BFGS: 270 14:43:14 -84.899157 0.011345 BFGS: 271 14:43:15 -84.899159 0.010843 BFGS: 272 14:43:15 -84.899162 0.010092 BFGS: 273 14:43:15 -84.899168 0.008924 BFGS: 274 14:43:16 -84.899176 0.008385 BFGS: 275 14:43:16 -84.899185 0.005879 BFGS: 276 14:43:16 -84.899192 0.002692 BFGS: 277 14:43:17 -84.899196 0.001960 BFGS: 278 14:43:17 -84.899196 0.001510 BFGS: 279 14:43:17 -84.899196 0.001147 BFGS: 280 14:43:18 -84.899196 0.000859 BFGS: 281 14:43:18 -84.899196 0.000966 BFGS: 282 14:43:18 -84.899196 0.000932 BFGS: 283 14:43:19 -84.899196 0.000894 BFGS: 284 14:43:19 -84.899196 0.000872 BFGS: 285 14:43:19 -84.899196 0.000848 BFGS: 286 14:43:20 -84.899196 0.000845 BFGS: 287 14:43:20 -84.899196 0.000843 BFGS: 288 14:43:20 -84.899196 0.000844 BFGS: 289 14:43:21 -84.899196 0.000862 BFGS: 290 14:43:21 -84.899196 0.000886 BFGS: 291 14:43:21 -84.899196 0.000931 BFGS: 292 14:43:22 -84.899196 0.001001 BFGS: 293 14:43:22 -84.899196 0.001118 BFGS: 294 14:43:22 -84.899196 0.001309 BFGS: 295 14:43:23 -84.899196 0.001623 BFGS: 296 14:43:23 -84.899196 0.002140 BFGS: 297 14:43:23 -84.899196 0.003004 BFGS: 298 14:43:24 -84.899196 0.004494 BFGS: 299 14:43:24 -84.899197 0.007302 BFGS: 300 14:43:24 -84.899200 0.014150 BFGS: 301 14:43:24 -84.899210 0.028708 BFGS: 302 14:43:25 -84.899238 0.039028 BFGS: 303 14:43:25 -84.899297 0.045343 BFGS: 304 14:43:25 -84.899389 0.048710 BFGS: 305 14:43:26 -84.899517 0.049818 BFGS: 306 14:43:26 -84.899677 0.049178 BFGS: 307 14:43:26 -84.899868 0.047188 BFGS: 308 14:43:26 -84.900085 0.044165 BFGS: 309 14:43:27 -84.900325 0.040367 BFGS: 310 14:43:27 -84.900584 0.036001 BFGS: 311 14:43:27 -84.900856 0.031237 BFGS: 312 14:43:28 -84.901137 0.026211 BFGS: 313 14:43:28 -84.901424 0.021039 BFGS: 314 14:43:28 -84.901710 0.015823 BFGS: 315 14:43:28 -84.901993 0.010655 BFGS: 316 14:43:29 -84.902267 0.008830 BFGS: 317 14:43:29 -84.902527 0.011041 BFGS: 318 14:43:29 -84.902770 0.013207 BFGS: 319 14:43:29 -84.902990 0.015281 BFGS: 320 14:43:30 -84.903182 0.021029 BFGS: 321 14:43:30 -84.903343 0.028941 BFGS: 322 14:43:30 -84.903465 0.037570 BFGS: 323 14:43:31 -84.903547 0.047061 BFGS: 324 14:43:31 -84.903587 0.054445 BFGS: 325 14:43:31 -84.903617 0.055890 BFGS: 326 14:43:31 -84.903678 0.049803 BFGS: 327 14:43:32 -84.903709 0.037166 BFGS: 328 14:43:32 -84.903737 0.017679 BFGS: 329 14:43:32 -84.903752 0.003002 BFGS: 330 14:43:33 -84.903755 0.001859 BFGS: 331 14:43:33 -84.903756 0.000684 BFGS: 332 14:43:33 -84.903756 0.000127 BFGS: 333 14:43:33 -84.903756 0.000087 BFGS: 334 14:43:34 -84.903756 0.000007 BFGS: 335 14:43:34 -84.903756 0.000002 BFGS: 336 14:43:34 -84.903756 0.000001 BFGS: 337 14:43:34 -84.903756 0.000000 BFGS: 338 14:43:35 -84.903756 0.000000 BFGS: 339 14:43:35 -84.903756 0.000000 Minimization converged after 339 steps. Maximum force component: 2.0586458521673973e-09 eV/Angstrom Maximum stress component: 1.5911789328125207e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'O', 'O', 'O', 'O'] basis = [[3.84380281e-01 8.79366670e-32 3.82852104e-02] [6.15619719e-01 0.00000000e+00 9.61714790e-01] [8.84380281e-01 5.00000000e-01 3.82852104e-02] [1.15619719e-01 5.00000000e-01 9.61714790e-01] [7.13571050e-01 0.00000000e+00 2.85178287e-01] [2.86428950e-01 0.00000000e+00 7.14821713e-01] [2.13571050e-01 5.00000000e-01 2.85178287e-01] [7.86428950e-01 5.00000000e-01 7.14821713e-01] [6.74201956e-02 2.61327391e-32 3.00565146e-01] [9.32579804e-01 2.09061913e-32 6.99434854e-01] [5.67420196e-01 5.00000000e-01 3.00565146e-01] [4.32579804e-01 5.00000000e-01 6.99434854e-01]] cellpar = Cell([[4.715101425302411, -2.2231114978069632e-17, 1.9592084217362324], [2.918050611725927e-17, 2.947918988548548, -3.4271232370497013e-17], [-9.601286522037343, -9.000230167375621e-18, 5.36447994119157]]) forces = [[-3.92867325e-10 2.74471450e-27 -3.17059082e-10] [ 3.92867325e-10 -2.74471450e-27 3.17059082e-10] [-3.92867325e-10 2.74471450e-27 -3.17059082e-10] [ 3.92867325e-10 -2.74471450e-27 3.17059082e-10] [-2.05864585e-09 2.51614102e-27 3.83925121e-10] [ 2.05864585e-09 -2.51617735e-27 -3.83925121e-10] [-2.05864585e-09 2.51606835e-27 3.83925121e-10] [ 2.05864585e-09 -2.51603201e-27 -3.83925121e-10] [ 1.87600266e-09 -2.49585455e-27 -3.14865801e-10] [-1.87600266e-09 2.49585455e-27 3.14865801e-10] [ 1.87600266e-09 -2.49585455e-27 -3.14865801e-10] [-1.87600266e-09 2.49585455e-27 3.14865801e-10]] stress = [-8.73354840e-12 -1.59117893e-10 -7.54047302e-12 -3.55646166e-26 3.06697046e-12 -1.00677462e-28] energy per atom = -7.030977866546821 =============================================== 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.