element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_oP32_62_c_2c2d_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9839', '0.82812911', '0.61626523', '0.042719791', '0.67089145', '0.89901816', '0.58570615', '0.28926041', '0.4700153', '0.16554925', '0.41321023', '0.071899027', '0.40217932', '0.80379523', '0.14673496', '0.12510776', '0.29259764'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0.04271979 0.25 0.67089145] [0.89901816 0.25 0.58570615] [0.28926041 0.25 0.4700153 ] [0.07189903 0.40217932 0.80379523] [0.14673496 0.12510776 0.29259764] [0.16554925 0.25 0.41321023]] spacegroup = 62 cell = [[7.9839, 0, 0], [0, 6.6117, 0], [0, 0, 4.9202]] ========================================= Step Time Energy fmax BFGS: 0 11:04:26 -111.355600 5.8800 BFGS: 1 11:04:26 -113.194414 7.3804 BFGS: 2 11:04:27 -110.490346 21.3928 BFGS: 3 11:04:27 -113.996107 2.4696 BFGS: 4 11:04:27 -114.181599 1.5178 BFGS: 5 11:04:28 -114.265447 0.5453 BFGS: 6 11:04:28 -114.272335 0.1260 BFGS: 7 11:04:29 -114.273329 0.1349 BFGS: 8 11:04:29 -114.273643 0.1181 BFGS: 9 11:04:29 -114.274324 0.0472 BFGS: 10 11:04:30 -114.274787 0.0485 BFGS: 11 11:04:30 -114.275948 0.1261 BFGS: 12 11:04:30 -114.277778 0.2019 BFGS: 13 11:04:30 -114.280700 0.2263 BFGS: 14 11:04:30 -114.283348 0.1646 BFGS: 15 11:04:30 -114.284703 0.0574 BFGS: 16 11:04:30 -114.285399 0.0531 BFGS: 17 11:04:30 -114.286383 0.1138 BFGS: 18 11:04:31 -114.288574 0.1988 BFGS: 19 11:04:31 -114.294402 0.3539 BFGS: 20 11:04:31 -114.300863 0.4290 BFGS: 21 11:04:32 -114.307615 0.4629 BFGS: 22 11:04:32 -114.314252 0.4662 BFGS: 23 11:04:33 -114.320499 0.4510 BFGS: 24 11:04:33 -114.326271 0.4207 BFGS: 25 11:04:33 -114.331653 0.3780 BFGS: 26 11:04:34 -114.336770 0.3282 BFGS: 27 11:04:34 -114.341544 0.2882 BFGS: 28 11:04:35 -114.345741 0.3180 BFGS: 29 11:04:35 -114.349856 0.2934 BFGS: 30 11:04:35 -114.355141 0.2629 BFGS: 31 11:04:36 -114.361885 0.2684 BFGS: 32 11:04:36 -114.370119 0.2683 BFGS: 33 11:04:36 -114.379279 0.2644 BFGS: 34 11:04:37 -114.390023 0.2557 BFGS: 35 11:04:37 -114.400092 0.2475 BFGS: 36 11:04:38 -114.413306 0.2308 BFGS: 37 11:04:38 -114.424196 0.2192 BFGS: 38 11:04:38 -114.436969 0.2553 BFGS: 39 11:04:39 -114.449534 0.2824 BFGS: 40 11:04:39 -114.462698 0.3199 BFGS: 41 11:04:39 -114.475792 0.3441 BFGS: 42 11:04:40 -114.488938 0.3679 BFGS: 43 11:04:40 -114.501405 0.3992 BFGS: 44 11:04:41 -114.512778 0.4069 BFGS: 45 11:04:41 -114.523089 0.3956 BFGS: 46 11:04:42 -114.532203 0.3683 BFGS: 47 11:04:42 -114.539225 0.2930 BFGS: 48 11:04:43 -114.543985 0.2118 BFGS: 49 11:04:43 -114.546128 0.1551 BFGS: 50 11:04:43 -114.549574 0.2041 BFGS: 51 11:04:44 -114.552585 0.2007 BFGS: 52 11:04:45 -114.556016 0.2500 BFGS: 53 11:04:45 -114.559565 0.2935 BFGS: 54 11:04:46 -114.563799 0.3379 BFGS: 55 11:04:46 -114.570016 0.5237 BFGS: 56 11:04:47 -114.579352 0.5141 BFGS: 57 11:04:47 -114.585914 0.4164 BFGS: 58 11:04:48 -114.592265 0.2199 BFGS: 59 11:04:48 -114.593732 0.3656 BFGS: 60 11:04:49 -114.596435 0.1836 BFGS: 61 11:04:49 -114.597600 0.1519 BFGS: 62 11:04:50 -114.599862 0.0918 BFGS: 63 11:04:50 -114.600498 0.0908 BFGS: 64 11:04:50 -114.601503 0.1240 BFGS: 65 11:04:51 -114.603940 0.1961 BFGS: 66 11:04:51 -114.607246 0.2411 BFGS: 67 11:04:52 -114.611648 0.3274 BFGS: 68 11:04:52 -114.613847 0.2867 BFGS: 69 11:04:52 -114.616373 0.1970 BFGS: 70 11:04:53 -114.618128 0.1391 BFGS: 71 11:04:53 -114.619322 0.1299 BFGS: 72 11:04:54 -114.621437 0.1894 BFGS: 73 11:04:54 -114.622649 0.0860 BFGS: 74 11:04:54 -114.622997 0.0454 BFGS: 75 11:04:55 -114.623284 0.0348 BFGS: 76 11:04:55 -114.623927 0.0447 BFGS: 77 11:04:56 -114.625029 0.0901 BFGS: 78 11:04:56 -114.627194 0.1614 BFGS: 79 11:04:57 -114.629426 0.2218 BFGS: 80 11:04:57 -114.631915 0.2529 BFGS: 81 11:04:58 -114.634500 0.2754 BFGS: 82 11:04:58 -114.637329 0.3092 BFGS: 83 11:04:59 -114.640365 0.3270 BFGS: 84 11:05:00 -114.643511 0.3380 BFGS: 85 11:05:00 -114.646832 0.3434 BFGS: 86 11:05:01 -114.650076 0.3334 BFGS: 87 11:05:01 -114.653421 0.3185 BFGS: 88 11:05:02 -114.656887 0.2892 BFGS: 89 11:05:02 -114.660163 0.2226 BFGS: 90 11:05:03 -114.662788 0.1139 BFGS: 91 11:05:03 -114.664123 0.0402 BFGS: 92 11:05:04 -114.664325 0.0387 BFGS: 93 11:05:04 -114.664455 0.0385 BFGS: 94 11:05:05 -114.664890 0.0673 BFGS: 95 11:05:05 -114.665753 0.1088 BFGS: 96 11:05:06 -114.667584 0.1612 BFGS: 97 11:05:06 -114.670800 0.2105 BFGS: 98 11:05:07 -114.673874 0.2291 BFGS: 99 11:05:07 -114.676744 0.2356 BFGS: 100 11:05:08 -114.679658 0.2328 BFGS: 101 11:05:08 -114.682314 0.2294 BFGS: 102 11:05:09 -114.685009 0.2305 BFGS: 103 11:05:09 -114.687515 0.2185 BFGS: 104 11:05:10 -114.689963 0.2251 BFGS: 105 11:05:10 -114.692268 0.2181 BFGS: 106 11:05:11 -114.694463 0.2159 BFGS: 107 11:05:11 -114.696513 0.2075 BFGS: 108 11:05:12 -114.698418 0.1988 BFGS: 109 11:05:12 -114.700152 0.1854 BFGS: 110 11:05:13 -114.701695 0.1684 BFGS: 111 11:05:13 -114.703007 0.1447 BFGS: 112 11:05:14 -114.704038 0.1113 BFGS: 113 11:05:15 -114.704681 0.0619 BFGS: 114 11:05:15 -114.704847 0.0385 BFGS: 115 11:05:16 -114.704936 0.0406 BFGS: 116 11:05:17 -114.705223 0.0597 BFGS: 117 11:05:17 -114.705510 0.0793 BFGS: 118 11:05:18 -114.706266 0.1228 BFGS: 119 11:05:18 -114.707667 0.1541 BFGS: 120 11:05:19 -114.710012 0.1878 BFGS: 121 11:05:20 -114.712905 0.2113 BFGS: 122 11:05:20 -114.715553 0.2202 BFGS: 123 11:05:21 -114.717980 0.2229 BFGS: 124 11:05:21 -114.720318 0.2210 BFGS: 125 11:05:22 -114.722577 0.2164 BFGS: 126 11:05:23 -114.724775 0.2095 BFGS: 127 11:05:23 -114.726905 0.2010 BFGS: 128 11:05:24 -114.728907 0.1937 BFGS: 129 11:05:25 -114.731309 0.1711 BFGS: 130 11:05:25 -114.733149 0.1605 BFGS: 131 11:05:26 -114.734941 0.1445 BFGS: 132 11:05:27 -114.736580 0.1304 BFGS: 133 11:05:27 -114.738117 0.1169 BFGS: 134 11:05:28 -114.739519 0.1044 BFGS: 135 11:05:28 -114.740795 0.0915 BFGS: 136 11:05:29 -114.741928 0.0782 BFGS: 137 11:05:29 -114.742917 0.0646 BFGS: 138 11:05:30 -114.743749 0.0505 BFGS: 139 11:05:30 -114.744422 0.0440 BFGS: 140 11:05:31 -114.744920 0.0409 BFGS: 141 11:05:31 -114.745131 0.0532 BFGS: 142 11:05:32 -114.745160 0.0440 BFGS: 143 11:05:33 -114.745160 0.0416 BFGS: 144 11:05:33 -114.745180 0.0393 BFGS: 145 11:05:34 -114.745214 0.0404 BFGS: 146 11:05:34 -114.745254 0.0461 BFGS: 147 11:05:35 -114.745293 0.0506 BFGS: 148 11:05:36 -114.745335 0.0547 BFGS: 149 11:05:36 -114.745362 0.0510 BFGS: 150 11:05:37 -114.745371 0.0447 BFGS: 151 11:05:37 -114.745375 0.0373 BFGS: 152 11:05:38 -114.745380 0.0356 BFGS: 153 11:05:38 -114.745392 0.0404 BFGS: 154 11:05:39 -114.745417 0.0472 BFGS: 155 11:05:39 -114.745473 0.0577 BFGS: 156 11:05:40 -114.745607 0.0731 BFGS: 157 11:05:40 -114.745932 0.0966 BFGS: 158 11:05:41 -114.746404 0.1149 BFGS: 159 11:05:42 -114.746998 0.1282 BFGS: 160 11:05:43 -114.747693 0.1379 BFGS: 161 11:05:44 -114.748465 0.1450 BFGS: 162 11:05:44 -114.749285 0.1498 BFGS: 163 11:05:45 -114.750077 0.1533 BFGS: 164 11:05:45 -114.750886 0.1553 BFGS: 165 11:05:46 -114.751693 0.1561 BFGS: 166 11:05:47 -114.752493 0.1563 BFGS: 167 11:05:48 -114.753284 0.1558 BFGS: 168 11:05:49 -114.754063 0.1547 BFGS: 169 11:05:50 -114.754830 0.1533 BFGS: 170 11:05:50 -114.755581 0.1515 BFGS: 171 11:05:50 -114.756317 0.1495 BFGS: 172 11:05:51 -114.757036 0.1473 BFGS: 173 11:05:52 -114.757739 0.1448 BFGS: 174 11:05:52 -114.758435 0.1430 BFGS: 175 11:05:53 -114.759102 0.1398 BFGS: 176 11:05:53 -114.759764 0.1373 BFGS: 177 11:05:54 -114.760397 0.1342 BFGS: 178 11:05:54 -114.761009 0.1320 BFGS: 179 11:05:55 -114.761604 0.1287 BFGS: 180 11:05:56 -114.762188 0.1264 BFGS: 181 11:05:56 -114.762758 0.1234 BFGS: 182 11:05:57 -114.763307 0.1214 BFGS: 183 11:05:58 -114.763837 0.1195 BFGS: 184 11:05:59 -114.764355 0.1173 BFGS: 185 11:05:59 -114.764858 0.1152 BFGS: 186 11:06:00 -114.765349 0.1131 BFGS: 187 11:06:01 -114.765826 0.1111 BFGS: 188 11:06:01 -114.766292 0.1092 BFGS: 189 11:06:02 -114.766746 0.1073 BFGS: 190 11:06:03 -114.767189 0.1056 BFGS: 191 11:06:04 -114.767623 0.1038 BFGS: 192 11:06:04 -114.768047 0.1023 BFGS: 193 11:06:05 -114.768463 0.1007 BFGS: 194 11:06:06 -114.768871 0.0994 BFGS: 195 11:06:07 -114.769273 0.0980 BFGS: 196 11:06:07 -114.769668 0.0969 BFGS: 197 11:06:08 -114.770057 0.0957 BFGS: 198 11:06:09 -114.770442 0.0947 BFGS: 199 11:06:10 -114.770823 0.0937 BFGS: 200 11:06:10 -114.771200 0.0928 BFGS: 201 11:06:11 -114.771574 0.0920 BFGS: 202 11:06:12 -114.771947 0.0911 BFGS: 203 11:06:13 -114.772315 0.0905 BFGS: 204 11:06:13 -114.772685 0.0895 BFGS: 205 11:06:14 -114.773051 0.0894 BFGS: 206 11:06:15 -114.773421 0.0881 BFGS: 207 11:06:16 -114.773783 0.0885 BFGS: 208 11:06:17 -114.774154 0.0869 BFGS: 209 11:06:18 -114.774516 0.0877 BFGS: 210 11:06:19 -114.774889 0.0862 BFGS: 211 11:06:20 -114.775253 0.0869 BFGS: 212 11:06:20 -114.775627 0.0858 BFGS: 213 11:06:21 -114.775996 0.0862 BFGS: 214 11:06:22 -114.776372 0.0854 BFGS: 215 11:06:23 -114.776748 0.0856 BFGS: 216 11:06:23 -114.777128 0.0849 BFGS: 217 11:06:24 -114.777510 0.0850 BFGS: 218 11:06:24 -114.777895 0.0844 BFGS: 219 11:06:25 -114.778284 0.0843 BFGS: 220 11:06:26 -114.778675 0.0838 BFGS: 221 11:06:26 -114.779071 0.0836 BFGS: 222 11:06:27 -114.779470 0.0861 BFGS: 223 11:06:28 -114.779874 0.0864 BFGS: 224 11:06:28 -114.780280 0.0889 BFGS: 225 11:06:29 -114.780692 0.0894 BFGS: 226 11:06:30 -114.781107 0.0917 BFGS: 227 11:06:30 -114.781527 0.0924 BFGS: 228 11:06:31 -114.781950 0.0945 BFGS: 229 11:06:31 -114.782378 0.0951 BFGS: 230 11:06:32 -114.782809 0.0972 BFGS: 231 11:06:32 -114.783246 0.0977 BFGS: 232 11:06:33 -114.783685 0.0998 BFGS: 233 11:06:34 -114.784136 0.0999 BFGS: 234 11:06:35 -114.784531 0.1020 BFGS: 235 11:06:36 -114.785006 0.0946 BFGS: 236 11:06:37 -114.785417 0.0970 BFGS: 237 11:06:37 -114.785841 0.0961 BFGS: 238 11:06:37 -114.786251 0.0967 BFGS: 239 11:06:38 -114.786660 0.0962 BFGS: 240 11:06:39 -114.787061 0.0960 BFGS: 241 11:06:39 -114.787455 0.0950 BFGS: 242 11:06:40 -114.787840 0.0943 BFGS: 243 11:06:41 -114.788218 0.0925 BFGS: 244 11:06:42 -114.788570 0.0992 BFGS: 245 11:06:42 -114.788911 0.0874 BFGS: 246 11:06:43 -114.789224 0.0951 BFGS: 247 11:06:43 -114.789540 0.0820 BFGS: 248 11:06:44 -114.789811 0.0761 BFGS: 249 11:06:44 -114.790057 0.0746 BFGS: 250 11:06:44 -114.790274 0.0641 BFGS: 251 11:06:45 -114.790450 0.0687 BFGS: 252 11:06:46 -114.790607 0.0499 BFGS: 253 11:06:47 -114.790720 0.0633 BFGS: 254 11:06:47 -114.790838 0.0663 BFGS: 255 11:06:48 -114.791032 0.0724 BFGS: 256 11:06:49 -114.791177 0.0711 BFGS: 257 11:06:50 -114.791229 0.0675 BFGS: 258 11:06:50 -114.791247 0.0663 BFGS: 259 11:06:51 -114.791262 0.0648 BFGS: 260 11:06:52 -114.791276 0.0640 BFGS: 261 11:06:52 -114.791291 0.0645 BFGS: 262 11:06:53 -114.791309 0.0688 BFGS: 263 11:06:54 -114.791325 0.0733 BFGS: 264 11:06:54 -114.791341 0.0741 BFGS: 265 11:06:55 -114.791345 0.0742 BFGS: 266 11:06:55 -114.791349 0.0724 BFGS: 267 11:06:56 -114.791350 0.0717 BFGS: 268 11:06:57 -114.791352 0.0717 BFGS: 269 11:06:57 -114.791353 0.0723 BFGS: 270 11:06:58 -114.791354 0.0729 BFGS: 271 11:06:59 -114.791353 0.0729 BFGS: 272 11:06:59 -114.791353 0.0727 BFGS: 273 11:07:00 -114.791352 0.0723 BFGS: 274 11:07:00 -114.791352 0.0719 BFGS: 275 11:07:01 -114.791351 0.0716 BFGS: 276 11:07:02 -114.791351 0.0715 BFGS: 277 11:07:03 -114.791351 0.0713 BFGS: 278 11:07:03 -114.791351 0.0713 BFGS: 279 11:07:04 -114.791351 0.0713 BFGS: 280 11:07:04 -114.791351 0.0713 BFGS: 281 11:07:05 -114.791351 0.0714 BFGS: 282 11:07:06 -114.791351 0.0715 BFGS: 283 11:07:06 -114.791352 0.0716 BFGS: 284 11:07:06 -114.791352 0.0718 BFGS: 285 11:07:07 -114.791353 0.0722 BFGS: 286 11:07:08 -114.791356 0.0729 BFGS: 287 11:07:08 -114.791362 0.0740 BFGS: 288 11:07:09 -114.791378 0.0758 BFGS: 289 11:07:09 -114.791417 0.0787 BFGS: 290 11:07:10 -114.791517 0.0835 BFGS: 291 11:07:11 -114.791774 0.0909 BFGS: 292 11:07:12 -114.792222 0.0982 BFGS: 293 11:07:12 -114.792862 0.1041 BFGS: 294 11:07:13 -114.793683 0.1084 BFGS: 295 11:07:14 -114.794658 0.1115 BFGS: 296 11:07:14 -114.795752 0.1134 BFGS: 297 11:07:15 -114.797467 0.1249 BFGS: 298 11:07:15 -114.798814 0.1247 BFGS: 299 11:07:16 -114.800199 0.1283 BFGS: 300 11:07:16 -114.801568 0.1312 BFGS: 301 11:07:17 -114.802968 0.1332 BFGS: 302 11:07:18 -114.804375 0.1348 BFGS: 303 11:07:19 -114.805815 0.1359 BFGS: 304 11:07:20 -114.807268 0.1367 BFGS: 305 11:07:21 -114.808739 0.1371 BFGS: 306 11:07:21 -114.810209 0.1373 BFGS: 307 11:07:22 -114.811687 0.1372 BFGS: 308 11:07:23 -114.813150 0.1370 BFGS: 309 11:07:23 -114.814619 0.1364 BFGS: 310 11:07:24 -114.816055 0.1360 BFGS: 311 11:07:24 -114.817506 0.1350 BFGS: 312 11:07:25 -114.818902 0.1347 BFGS: 313 11:07:26 -114.820328 0.1334 BFGS: 314 11:07:27 -114.821688 0.1330 BFGS: 315 11:07:27 -114.823062 0.1317 BFGS: 316 11:07:28 -114.824397 0.1292 BFGS: 317 11:07:29 -114.825730 0.1279 BFGS: 318 11:07:29 -114.827067 0.1267 BFGS: 319 11:07:30 -114.828370 0.1258 BFGS: 320 11:07:31 -114.829658 0.1249 BFGS: 321 11:07:31 -114.830918 0.1240 BFGS: 322 11:07:32 -114.832174 0.1235 BFGS: 323 11:07:32 -114.833446 0.1226 BFGS: 324 11:07:33 -114.834689 0.1218 BFGS: 325 11:07:34 -114.835934 0.1210 BFGS: 326 11:07:34 -114.837168 0.1201 BFGS: 327 11:07:35 -114.838397 0.1194 BFGS: 328 11:07:36 -114.839631 0.1181 BFGS: 329 11:07:36 -114.840845 0.1179 BFGS: 330 11:07:37 -114.842093 0.1157 BFGS: 331 11:07:37 -114.843285 0.1168 BFGS: 332 11:07:38 -114.844556 0.1133 BFGS: 333 11:07:39 -114.845746 0.1147 BFGS: 334 11:07:39 -114.847025 0.1119 BFGS: 335 11:07:40 -114.849201 0.0880 BFGS: 336 11:07:41 -114.851335 0.1065 BFGS: 337 11:07:42 -114.853516 0.1063 BFGS: 338 11:07:42 -114.855602 0.1210 BFGS: 339 11:07:43 -114.857526 0.1234 BFGS: 340 11:07:44 -114.859677 0.1233 BFGS: 341 11:07:45 -114.861475 0.1230 BFGS: 342 11:07:45 -114.863243 0.1200 BFGS: 343 11:07:46 -114.864945 0.1159 BFGS: 344 11:07:46 -114.866604 0.1104 BFGS: 345 11:07:47 -114.868222 0.1040 BFGS: 346 11:07:48 -114.869805 0.0991 BFGS: 347 11:07:48 -114.871321 0.0995 BFGS: 348 11:07:49 -114.872728 0.0985 BFGS: 349 11:07:50 -114.874038 0.0961 BFGS: 350 11:07:50 -114.875258 0.0925 BFGS: 351 11:07:51 -114.876397 0.0878 BFGS: 352 11:07:51 -114.877462 0.0822 BFGS: 353 11:07:52 -114.878462 0.0760 BFGS: 354 11:07:53 -114.879403 0.0693 BFGS: 355 11:07:53 -114.880292 0.0622 BFGS: 356 11:07:54 -114.881136 0.0550 BFGS: 357 11:07:54 -114.881941 0.0478 BFGS: 358 11:07:55 -114.882712 0.0407 BFGS: 359 11:07:55 -114.883479 0.0336 BFGS: 360 11:07:56 -114.884239 0.0289 BFGS: 361 11:07:56 -114.884944 0.0253 BFGS: 362 11:07:57 -114.885817 0.0529 BFGS: 363 11:07:58 -114.886653 0.0653 BFGS: 364 11:07:59 -114.887516 0.0758 BFGS: 365 11:08:00 -114.888736 0.0887 BFGS: 366 11:08:01 -114.889731 0.0958 BFGS: 367 11:08:02 -114.890707 0.1023 BFGS: 368 11:08:03 -114.891675 0.1092 BFGS: 369 11:08:04 -114.892635 0.1156 BFGS: 370 11:08:04 -114.893568 0.1214 BFGS: 371 11:08:05 -114.894529 0.1278 BFGS: 372 11:08:06 -114.896019 0.1510 BFGS: 373 11:08:07 -114.897405 0.1636 BFGS: 374 11:08:08 -114.898739 0.1729 BFGS: 375 11:08:08 -114.899938 0.1812 BFGS: 376 11:08:09 -114.901104 0.1865 BFGS: 377 11:08:09 -114.902139 0.1933 BFGS: 378 11:08:10 -114.903224 0.1994 BFGS: 379 11:08:10 -114.904155 0.2051 BFGS: 380 11:08:11 -114.905175 0.2126 BFGS: 381 11:08:12 -114.906080 0.2180 BFGS: 382 11:08:13 -114.907008 0.2233 BFGS: 383 11:08:13 -114.907894 0.2277 BFGS: 384 11:08:14 -114.908775 0.2316 BFGS: 385 11:08:15 -114.909637 0.2349 BFGS: 386 11:08:16 -114.910491 0.2376 BFGS: 387 11:08:16 -114.911335 0.2398 BFGS: 388 11:08:17 -114.912173 0.2414 BFGS: 389 11:08:17 -114.913006 0.2425 BFGS: 390 11:08:18 -114.913838 0.2431 BFGS: 391 11:08:19 -114.914668 0.2431 BFGS: 392 11:08:19 -114.915499 0.2425 BFGS: 393 11:08:20 -114.916332 0.2413 BFGS: 394 11:08:21 -114.917168 0.2395 BFGS: 395 11:08:21 -114.918009 0.2370 BFGS: 396 11:08:22 -114.918856 0.2339 BFGS: 397 11:08:23 -114.919709 0.2300 BFGS: 398 11:08:23 -114.920568 0.2287 BFGS: 399 11:08:24 -114.921435 0.2306 BFGS: 400 11:08:25 -114.922312 0.2318 BFGS: 401 11:08:26 -114.923250 0.2311 BFGS: 402 11:08:26 -114.924158 0.2336 BFGS: 403 11:08:27 -114.925079 0.2322 BFGS: 404 11:08:28 -114.926002 0.2312 BFGS: 405 11:08:28 -114.926945 0.2277 BFGS: 406 11:08:29 -114.927872 0.2253 BFGS: 407 11:08:30 -114.929607 0.1920 BFGS: 408 11:08:30 -114.930929 0.1833 BFGS: 409 11:08:31 -114.932268 0.1781 BFGS: 410 11:08:31 -114.933721 0.1757 BFGS: 411 11:08:32 -114.935151 0.1780 BFGS: 412 11:08:33 -114.936581 0.1804 BFGS: 413 11:08:33 -114.938031 0.1829 BFGS: 414 11:08:34 -114.939514 0.1855 BFGS: 415 11:08:35 -114.941045 0.1881 BFGS: 416 11:08:35 -114.942636 0.1909 BFGS: 417 11:08:36 -114.944302 0.1937 BFGS: 418 11:08:36 -114.946054 0.1964 BFGS: 419 11:08:37 -114.947905 0.1990 BFGS: 420 11:08:38 -114.949871 0.2015 BFGS: 421 11:08:39 -114.951968 0.2037 BFGS: 422 11:08:39 -114.954214 0.2056 BFGS: 423 11:08:40 -114.956633 0.2071 BFGS: 424 11:08:41 -114.959248 0.2083 BFGS: 425 11:08:42 -114.962093 0.2089 BFGS: 426 11:08:42 -114.965205 0.2090 BFGS: 427 11:08:43 -114.968631 0.2086 BFGS: 428 11:08:43 -114.972391 0.2077 BFGS: 429 11:08:44 -114.976444 0.2099 BFGS: 430 11:08:45 -114.980831 0.2145 BFGS: 431 11:08:45 -114.985597 0.2181 BFGS: 432 11:08:46 -114.990793 0.2206 BFGS: 433 11:08:46 -114.996473 0.2217 BFGS: 434 11:08:47 -115.002694 0.2277 BFGS: 435 11:08:47 -115.009513 0.2500 BFGS: 436 11:08:48 -115.016984 0.2759 BFGS: 437 11:08:49 -115.025154 0.3052 BFGS: 438 11:08:49 -115.034059 0.3376 BFGS: 439 11:08:50 -115.043726 0.3721 BFGS: 440 11:08:51 -115.054168 0.4079 BFGS: 441 11:08:51 -115.065386 0.4437 BFGS: 442 11:08:52 -115.077374 0.4787 BFGS: 443 11:08:52 -115.090110 0.5120 BFGS: 444 11:08:53 -115.103569 0.5432 BFGS: 445 11:08:53 -115.117714 0.5719 BFGS: 446 11:08:54 -115.132506 0.5980 BFGS: 447 11:08:55 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0.7546 BFGS: 474 11:09:13 -115.663405 0.7431 BFGS: 475 11:09:14 -115.682568 0.7325 BFGS: 476 11:09:14 -115.700753 0.7168 BFGS: 477 11:09:15 -115.719487 0.7090 BFGS: 478 11:09:16 -115.736833 0.6895 BFGS: 479 11:09:16 -115.754243 0.6818 BFGS: 480 11:09:17 -115.771135 0.6605 BFGS: 481 11:09:18 -115.787825 0.6528 BFGS: 482 11:09:19 -115.804177 0.6314 BFGS: 483 11:09:20 -115.820233 0.6221 BFGS: 484 11:09:20 -115.836040 0.6017 BFGS: 485 11:09:21 -115.851529 0.5907 BFGS: 486 11:09:22 -115.866811 0.5711 BFGS: 487 11:09:22 -115.881780 0.5588 BFGS: 488 11:09:22 -115.896561 0.5398 BFGS: 489 11:09:23 -115.911044 0.5267 BFGS: 490 11:09:23 -115.925350 0.5080 BFGS: 491 11:09:24 -115.939370 0.4945 BFGS: 492 11:09:24 -115.953223 0.4758 BFGS: 493 11:09:25 -115.966801 0.4622 BFGS: 494 11:09:25 -115.980222 0.4435 BFGS: 495 11:09:25 -115.993371 0.4299 BFGS: 496 11:09:26 -116.006378 0.4110 BFGS: 497 11:09:27 -116.019113 0.3978 BFGS: 498 11:09:28 -116.031723 0.3785 BFGS: 499 11:09:28 -116.044052 0.3660 BFGS: 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0.5472 BFGS: 553 11:10:04 -116.492877 0.5487 BFGS: 554 11:10:05 -116.498430 0.5516 BFGS: 555 11:10:05 -116.503911 0.5533 BFGS: 556 11:10:06 -116.509341 0.5553 BFGS: 557 11:10:07 -116.514630 0.5521 BFGS: 558 11:10:07 -116.519894 0.5548 BFGS: 559 11:10:08 -116.525113 0.5559 BFGS: 560 11:10:08 -116.530284 0.5578 BFGS: 561 11:10:09 -116.535414 0.5585 BFGS: 562 11:10:09 -116.540489 0.5605 BFGS: 563 11:10:10 -116.545523 0.5604 BFGS: 564 11:10:11 -116.550500 0.5624 BFGS: 565 11:10:11 -116.555438 0.5615 BFGS: 566 11:10:12 -116.560319 0.5636 BFGS: 567 11:10:12 -116.565164 0.5617 BFGS: 568 11:10:13 -116.569944 0.5641 BFGS: 569 11:10:14 -116.574764 0.5590 BFGS: 570 11:10:14 -116.579433 0.5631 BFGS: 571 11:10:14 -116.584094 0.5582 BFGS: 572 11:10:15 -116.588688 0.5620 BFGS: 573 11:10:16 -116.593268 0.5567 BFGS: 574 11:10:16 -116.597784 0.5598 BFGS: 575 11:10:17 -116.602272 0.5549 BFGS: 576 11:10:17 -116.606707 0.5566 BFGS: 577 11:10:18 -116.611112 0.5523 BFGS: 578 11:10:18 -116.615469 0.5528 BFGS: 579 11:10:19 -116.619840 0.5501 BFGS: 580 11:10:19 -116.624129 0.5497 BFGS: 581 11:10:20 -116.628375 0.5510 BFGS: 582 11:10:21 -116.632585 0.5533 BFGS: 583 11:10:21 -116.636752 0.5541 BFGS: 584 11:10:22 -116.640887 0.5558 BFGS: 585 11:10:23 -116.644980 0.5562 BFGS: 586 11:10:23 -116.649041 0.5575 BFGS: 587 11:10:24 -116.653062 0.5574 BFGS: 588 11:10:24 -116.657052 0.5583 BFGS: 589 11:10:25 -116.661003 0.5578 BFGS: 590 11:10:26 -116.664923 0.5582 BFGS: 591 11:10:26 -116.668799 0.5573 BFGS: 592 11:10:27 -116.672626 0.5581 BFGS: 593 11:10:27 -116.676420 0.5561 BFGS: 594 11:10:28 -116.680188 0.5564 BFGS: 595 11:10:29 -116.683919 0.5539 BFGS: 596 11:10:29 -116.687624 0.5539 BFGS: 597 11:10:30 -116.691291 0.5508 BFGS: 598 11:10:31 -116.694932 0.5506 BFGS: 599 11:10:31 -116.698534 0.5469 BFGS: 600 11:10:32 -116.702110 0.5465 BFGS: 601 11:10:32 -116.705646 0.5421 BFGS: 602 11:10:33 -116.709158 0.5416 BFGS: 603 11:10:34 -116.712627 0.5365 BFGS: 604 11:10:34 -116.716074 0.5360 BFGS: 605 11:10:35 -116.719477 0.5301 BFGS: 606 11:10:36 -116.722859 0.5296 BFGS: 607 11:10:36 -116.726194 0.5229 BFGS: 608 11:10:36 -116.729510 0.5223 BFGS: 609 11:10:37 -116.732779 0.5150 BFGS: 610 11:10:37 -116.736028 0.5142 BFGS: 611 11:10:38 -116.739229 0.5065 BFGS: 612 11:10:39 -116.742409 0.5051 BFGS: 613 11:10:39 -116.745542 0.4973 BFGS: 614 11:10:40 -116.748652 0.4953 BFGS: 615 11:10:40 -116.751716 0.4873 BFGS: 616 11:10:41 -116.754755 0.4846 BFGS: 617 11:10:41 -116.757748 0.4766 BFGS: 618 11:10:42 -116.760714 0.4731 BFGS: 619 11:10:42 -116.763634 0.4651 BFGS: 620 11:10:43 -116.766525 0.4609 BFGS: 621 11:10:43 -116.769341 0.4530 BFGS: 622 11:10:44 -116.772149 0.4484 BFGS: 623 11:10:45 -116.774908 0.4390 BFGS: 624 11:10:45 -116.777633 0.4344 BFGS: 625 11:10:46 -116.780320 0.4249 BFGS: 626 11:10:46 -116.782964 0.4189 BFGS: 627 11:10:47 -116.785560 0.4098 BFGS: 628 11:10:47 -116.788116 0.4033 BFGS: 629 11:10:48 -116.790620 0.3940 BFGS: 630 11:10:48 -116.793086 0.3871 BFGS: 631 11:10:49 -116.795500 0.3773 BFGS: 632 11:10:49 -116.797872 0.3702 BFGS: 633 11:10:50 -116.800185 0.3603 BFGS: 634 11:10:50 -116.802457 0.3528 BFGS: 635 11:10:50 -116.804666 0.3424 BFGS: 636 11:10:51 -116.806832 0.3347 BFGS: 637 11:10:52 -116.808932 0.3237 BFGS: 638 11:10:52 -116.810989 0.3159 BFGS: 639 11:10:53 -116.812975 0.3043 BFGS: 640 11:10:53 -116.814916 0.2966 BFGS: 641 11:10:54 -116.816782 0.2843 BFGS: 642 11:10:54 -116.818603 0.2766 BFGS: 643 11:10:55 -116.820345 0.2639 BFGS: 644 11:10:55 -116.822041 0.2561 BFGS: 645 11:10:56 -116.823656 0.2431 BFGS: 646 11:10:56 -116.825221 0.2351 BFGS: 647 11:10:57 -116.826706 0.2219 BFGS: 648 11:10:57 -116.828138 0.2139 BFGS: 649 11:10:58 -116.829491 0.2006 BFGS: 650 11:10:59 -116.830788 0.1924 BFGS: 651 11:10:59 -116.832006 0.1790 BFGS: 652 11:11:00 -116.833166 0.1709 BFGS: 653 11:11:00 -116.834249 0.1574 BFGS: 654 11:11:01 -116.835273 0.1496 BFGS: 655 11:11:02 -116.836220 0.1359 BFGS: 656 11:11:02 -116.837109 0.1285 BFGS: 657 11:11:03 -116.837923 0.1146 BFGS: 658 11:11:03 -116.838680 0.1079 BFGS: 659 11:11:04 -116.839362 0.0937 BFGS: 660 11:11:04 -116.839991 0.0877 BFGS: 661 11:11:05 -116.840549 0.0735 BFGS: 662 11:11:05 -116.841055 0.0726 BFGS: 663 11:11:06 -116.841495 0.0673 BFGS: 664 11:11:07 -116.841888 0.0706 BFGS: 665 11:11:07 -116.842220 0.0636 BFGS: 666 11:11:08 -116.842510 0.0655 BFGS: 667 11:11:08 -116.842748 0.0582 BFGS: 668 11:11:09 -116.842952 0.0584 BFGS: 669 11:11:09 -116.843116 0.0570 BFGS: 670 11:11:10 -116.843256 0.0584 BFGS: 671 11:11:10 -116.843376 0.0555 BFGS: 672 11:11:11 -116.843485 0.0582 BFGS: 673 11:11:12 -116.843601 0.0535 BFGS: 674 11:11:12 -116.843722 0.0551 BFGS: 675 11:11:13 -116.843868 0.0504 BFGS: 676 11:11:13 -116.844030 0.0489 BFGS: 677 11:11:14 -116.844222 0.0437 BFGS: 678 11:11:14 -116.844433 0.0491 BFGS: 679 11:11:15 -116.844666 0.0581 BFGS: 680 11:11:15 -116.844912 0.0666 BFGS: 681 11:11:16 -116.845167 0.0734 BFGS: 682 11:11:17 -116.845362 0.0765 BFGS: 683 11:11:17 -116.845517 0.0751 BFGS: 684 11:11:18 -116.845639 0.0691 BFGS: 685 11:11:18 -116.845742 0.0739 BFGS: 686 11:11:19 -116.845831 0.0815 BFGS: 687 11:11:19 -116.845928 0.0840 BFGS: 688 11:11:20 -116.846074 0.0827 BFGS: 689 11:11:20 -116.846323 0.0770 BFGS: 690 11:11:20 -116.846624 0.0703 BFGS: 691 11:11:21 -116.846973 0.0589 BFGS: 692 11:11:22 -116.847269 0.0536 BFGS: 693 11:11:22 -116.847575 0.0478 BFGS: 694 11:11:22 -116.847837 0.0452 BFGS: 695 11:11:23 -116.848085 0.0425 BFGS: 696 11:11:23 -116.848322 0.0404 BFGS: 697 11:11:23 -116.848552 0.0403 BFGS: 698 11:11:24 -116.848774 0.0443 BFGS: 699 11:11:25 -116.848988 0.0479 BFGS: 700 11:11:25 -116.849194 0.0513 BFGS: 701 11:11:26 -116.849391 0.0543 BFGS: 702 11:11:26 -116.849579 0.0568 BFGS: 703 11:11:26 -116.849758 0.0597 BFGS: 704 11:11:27 -116.849927 0.0639 BFGS: 705 11:11:28 -116.850088 0.0679 BFGS: 706 11:11:28 -116.850242 0.0714 BFGS: 707 11:11:28 -116.850394 0.0748 BFGS: 708 11:11:29 -116.850547 0.0774 BFGS: 709 11:11:29 -116.850717 0.0802 BFGS: 710 11:11:30 -116.850903 0.0804 BFGS: 711 11:11:31 -116.851169 0.0834 BFGS: 712 11:11:31 -116.851428 0.0758 BFGS: 713 11:11:32 -116.852015 0.0824 BFGS: 714 11:11:32 -116.852463 0.0625 BFGS: 715 11:11:33 -116.852979 0.0629 BFGS: 716 11:11:33 -116.853457 0.0696 BFGS: 717 11:11:34 -116.853927 0.0818 BFGS: 718 11:11:34 -116.854362 0.0777 BFGS: 719 11:11:35 -116.854767 0.0918 BFGS: 720 11:11:35 -116.855117 0.0799 BFGS: 721 11:11:36 -116.855434 0.0906 BFGS: 722 11:11:36 -116.855694 0.0802 BFGS: 723 11:11:37 -116.855924 0.0821 BFGS: 724 11:11:38 -116.856114 0.0720 BFGS: 725 11:11:38 -116.856288 0.0673 BFGS: 726 11:11:38 -116.856447 0.0545 BFGS: 727 11:11:39 -116.856617 0.0442 BFGS: 728 11:11:39 -116.856807 0.0276 BFGS: 729 11:11:40 -116.857048 0.0250 BFGS: 730 11:11:40 -116.857271 0.0247 BFGS: 731 11:11:41 -116.857506 0.0267 BFGS: 732 11:11:41 -116.857741 0.0302 BFGS: 733 11:11:42 -116.858023 0.0357 BFGS: 734 11:11:42 -116.858241 0.0406 BFGS: 735 11:11:43 -116.858424 0.0485 BFGS: 736 11:11:43 -116.858609 0.0559 BFGS: 737 11:11:44 -116.858795 0.0616 BFGS: 738 11:11:45 -116.858993 0.0656 BFGS: 739 11:11:45 -116.859198 0.0679 BFGS: 740 11:11:46 -116.859419 0.0669 BFGS: 741 11:11:46 -116.859656 0.0580 BFGS: 742 11:11:47 -116.859743 0.0469 BFGS: 743 11:11:48 -116.859828 0.0267 BFGS: 744 11:11:48 -116.859862 0.0140 BFGS: 745 11:11:49 -116.859885 0.0057 BFGS: 746 11:11:49 -116.859899 0.0047 BFGS: 747 11:11:50 -116.859911 0.0017 BFGS: 748 11:11:50 -116.859914 0.0013 BFGS: 749 11:11:51 -116.859915 0.0009 BFGS: 750 11:11:52 -116.859913 0.0005 BFGS: 751 11:11:52 -116.859912 0.0002 BFGS: 752 11:11:53 -116.859912 0.0001 BFGS: 753 11:11:53 -116.859912 0.0000 BFGS: 754 11:11:54 -116.859912 0.0000 BFGS: 755 11:11:55 -116.859912 0.0000 BFGS: 756 11:11:55 -116.859912 0.0000 BFGS: 757 11:11:55 -116.859912 0.0000 BFGS: 758 11:11:56 -116.859912 0.0000 BFGS: 759 11:11:57 -116.859912 0.0000 BFGS: 760 11:11:57 -116.859912 0.0000 BFGS: 761 11:11:58 -116.859912 0.0000 BFGS: 762 11:11:58 -116.859912 0.0000 BFGS: 763 11:11:59 -116.859912 0.0000 BFGS: 764 11:11:59 -116.859912 0.0000 BFGS: 765 11:12:00 -116.859912 0.0000 BFGS: 766 11:12:00 -116.859912 0.0000 BFGS: 767 11:12:01 -116.859912 0.0000 Minimization converged after 767 steps. Maximum force component: 1.5755288593696045e-09 eV/Angstrom Maximum stress component: 1.8363191505363164e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[9.10017521e-02 2.50000000e-01 7.84646490e-01] [4.08998248e-01 7.50000000e-01 2.84646490e-01] [9.08998248e-01 7.50000000e-01 2.15353510e-01] [5.91001752e-01 2.50000000e-01 7.15353510e-01] [3.82011177e-02 2.50000000e-01 5.25639217e-01] [4.61798882e-01 7.50000000e-01 2.56392167e-02] [9.61798882e-01 7.50000000e-01 4.74360783e-01] [5.38201118e-01 2.50000000e-01 9.74360783e-01] [2.60567526e-01 2.50000000e-01 7.55367000e-01] [2.39432474e-01 7.50000000e-01 2.55367000e-01] [7.39432474e-01 7.50000000e-01 2.44633000e-01] [7.60567526e-01 2.50000000e-01 7.44633000e-01] [9.23665290e-02 5.00401308e-01 9.56853556e-01] [4.07633471e-01 4.99598692e-01 4.56853556e-01] [9.07633471e-01 4.01308033e-04 4.31464442e-02] [5.92366529e-01 9.99598692e-01 5.43146444e-01] [9.07633471e-01 4.99598692e-01 4.31464442e-02] [5.92366529e-01 5.00401308e-01 5.43146444e-01] [9.23665290e-02 9.99598692e-01 9.56853556e-01] [4.07633471e-01 4.01308033e-04 4.56853556e-01] [2.22803321e-01 6.86823427e-02 4.48466466e-01] [2.77196679e-01 9.31317657e-01 9.48466466e-01] [7.77196679e-01 5.68682343e-01 5.51533534e-01] [7.22803321e-01 4.31317657e-01 5.15335345e-02] [7.77196679e-01 9.31317657e-01 5.51533534e-01] [7.22803321e-01 6.86823427e-02 5.15335345e-02] [2.22803321e-01 4.31317657e-01 4.48466466e-01] [2.77196679e-01 5.68682343e-01 9.48466466e-01] [2.05655511e-01 2.50000000e-01 5.99094116e-01] [2.94344489e-01 7.50000000e-01 9.90941161e-02] [7.94344489e-01 7.50000000e-01 4.00905884e-01] [7.05655511e-01 2.50000000e-01 9.00905884e-01]] cellpar = Cell([[13.593827988841209, 9.936758139761921e-35, 0.0], [-8.457495290513764e-35, 4.079157890047775, 0.0], [0.0, 0.0, 3.736227982252924]]) forces = [[ 7.53481461e-10 5.50776650e-45 4.14886622e-10] [-7.53481461e-10 -5.50776650e-45 4.14886622e-10] [-7.53481461e-10 -5.50776650e-45 -4.14886622e-10] [ 7.53481461e-10 5.50776650e-45 -4.14886622e-10] [-1.07914698e-10 -1.09986413e-32 -4.44320073e-10] [ 1.07914698e-10 7.88830233e-46 -4.44320073e-10] [ 1.07914698e-10 9.42740679e-33 4.44320073e-10] [-1.07914698e-10 -7.88830233e-46 4.44320073e-10] [ 2.79823159e-10 -3.21788819e-30 2.46295217e-10] [-2.79823159e-10 -2.04543934e-45 2.46295217e-10] [-2.79823159e-10 -2.04543934e-45 -2.46295217e-10] [ 2.79823159e-10 -3.21788819e-30 -2.46295217e-10] [ 1.07197821e-11 1.69785833e-10 -1.17850074e-12] [-1.07197821e-11 -1.69785833e-10 -1.17850074e-12] [-1.07197821e-11 1.69785833e-10 1.17850074e-12] [ 1.07197821e-11 -1.69785833e-10 1.17850074e-12] [-1.07197821e-11 -1.69785833e-10 1.17850074e-12] [ 1.07197821e-11 1.69785833e-10 1.17850074e-12] [ 1.07197821e-11 -1.69785833e-10 -1.17850074e-12] [-1.07197821e-11 1.69785833e-10 -1.17850074e-12] [ 3.73456354e-10 5.38740897e-10 -2.92787643e-10] [-3.73456354e-10 -5.38740897e-10 -2.92787643e-10] [-3.73456354e-10 5.38740897e-10 2.92787643e-10] [ 3.73456354e-10 -5.38740897e-10 2.92787643e-10] [-3.73456354e-10 -5.38740897e-10 2.92787643e-10] [ 3.73456354e-10 5.38740897e-10 2.92787643e-10] [ 3.73456354e-10 -5.38740897e-10 -2.92787643e-10] [-3.73456354e-10 5.38740897e-10 -2.92787643e-10] [-1.57552886e-09 -4.82683228e-30 3.86715111e-10] [ 1.57552886e-09 1.15167334e-44 3.86715111e-10] [ 1.57552886e-09 1.15167334e-44 -3.86715111e-10] [-1.57552886e-09 -1.15167334e-44 -3.86715111e-10]] stress = [ 1.15914844e-11 1.83631915e-11 -3.77403466e-12 0.00000000e+00 0.00000000e+00 1.13809400e-31] energy per atom = -3.6379523710398405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0