element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_mP16_4_a_6a_a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7', '1.290234', '0.99008511', '93.0347', '0.16365835', '0.1261316', '0.84608936', '0.50625595', '0.36813089', '0.77780739', '0.27002657', '0.35622501', '0.50090849', '0.19119871', '0.48434559', '0.79952352', '0.90870162', '0.1241962', '0.77922898', '0.20310064', '0.13122061', '0.10825549', '0.28331818', '0.96819913', '0.74395131', '0.29334006', '0.34825097', '0.72139154'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0.15391064 0.1261316 0.16365835] [0.22219261 0.36813089 0.50625595] [0.49909151 0.35622501 0.27002657] [0.20047648 0.48434559 0.19119871] [0.22077102 0.1241962 0.90870162] [0.89174451 0.13122061 0.20310064] [0.25604869 0.96819913 0.28331818] [0.27860846 0.34825097 0.29334006]] spacegroup = 4 cell = [[4.6534, 0, 0], [0, 6.0641, 0], [0.24882150556318, 0, 4.693408980514]] ========================================= Step Time Energy fmax BFGS: 0 11:01:54 -55.639447 6.1100 BFGS: 1 11:01:54 -56.541530 7.6442 BFGS: 2 11:01:54 -55.180165 21.9839 BFGS: 3 11:01:54 -56.956432 2.4902 BFGS: 4 11:01:54 -57.052435 1.6622 BFGS: 5 11:01:54 -57.097782 0.5967 BFGS: 6 11:01:54 -57.101140 0.1286 BFGS: 7 11:01:54 -57.101875 0.1426 BFGS: 8 11:01:54 -57.102462 0.2101 BFGS: 9 11:01:54 -57.103448 0.1264 BFGS: 10 11:01:54 -57.105403 0.1481 BFGS: 11 11:01:54 -57.106953 0.2539 BFGS: 12 11:01:54 -57.109088 0.3169 BFGS: 13 11:01:54 -57.111024 0.1744 BFGS: 14 11:01:54 -57.112206 0.0502 BFGS: 15 11:01:54 -57.112551 0.0567 BFGS: 16 11:01:55 -57.114145 0.1480 BFGS: 17 11:01:55 -57.116124 0.2045 BFGS: 18 11:01:55 -57.119662 0.2032 BFGS: 19 11:01:55 -57.122772 0.1476 BFGS: 20 11:01:55 -57.126046 0.1478 BFGS: 21 11:01:55 -57.129217 0.2202 BFGS: 22 11:01:55 -57.134344 0.4791 BFGS: 23 11:01:55 -57.143581 0.4931 BFGS: 24 11:01:55 -57.155906 0.4109 BFGS: 25 11:01:55 -57.168190 0.1020 BFGS: 26 11:01:55 -57.169633 0.6376 BFGS: 27 11:01:55 -57.173204 0.1764 BFGS: 28 11:01:55 -57.174280 0.0978 BFGS: 29 11:01:55 -57.175174 0.1584 BFGS: 30 11:01:55 -57.176074 0.1861 BFGS: 31 11:01:55 -57.178159 0.2601 BFGS: 32 11:01:55 -57.181909 0.2568 BFGS: 33 11:01:55 -57.186877 0.2414 BFGS: 34 11:01:55 -57.190054 0.1803 BFGS: 35 11:01:55 -57.190474 0.0352 BFGS: 36 11:01:56 -57.190610 0.0318 BFGS: 37 11:01:56 -57.190834 0.0414 BFGS: 38 11:01:56 -57.191191 0.0596 BFGS: 39 11:01:56 -57.191837 0.0936 BFGS: 40 11:01:56 -57.192541 0.1478 BFGS: 41 11:01:56 -57.193385 0.1006 BFGS: 42 11:01:56 -57.194071 0.0829 BFGS: 43 11:01:56 -57.194651 0.0696 BFGS: 44 11:01:56 -57.195032 0.1123 BFGS: 45 11:01:56 -57.195872 0.1923 BFGS: 46 11:01:56 -57.197163 0.1850 BFGS: 47 11:01:56 -57.197981 0.1203 BFGS: 48 11:01:56 -57.198387 0.0297 BFGS: 49 11:01:56 -57.198565 0.0245 BFGS: 50 11:01:56 -57.198691 0.0590 BFGS: 51 11:01:56 -57.198900 0.0544 BFGS: 52 11:01:56 -57.199377 0.1319 BFGS: 53 11:01:56 -57.200503 0.1456 BFGS: 54 11:01:56 -57.202053 0.2395 BFGS: 55 11:01:56 -57.203695 0.2298 BFGS: 56 11:01:57 -57.205894 0.3034 BFGS: 57 11:01:57 -57.208355 0.1895 BFGS: 58 11:01:57 -57.209280 0.1931 BFGS: 59 11:01:57 -57.210248 0.0646 BFGS: 60 11:01:57 -57.210368 0.0258 BFGS: 61 11:01:57 -57.210467 0.0326 BFGS: 62 11:01:57 -57.210563 0.0360 BFGS: 63 11:01:57 -57.211119 0.0881 BFGS: 64 11:01:57 -57.211710 0.1363 BFGS: 65 11:01:57 -57.212704 0.1054 BFGS: 66 11:01:57 -57.213804 0.0645 BFGS: 67 11:01:57 -57.214467 0.0466 BFGS: 68 11:01:57 -57.214780 0.0449 BFGS: 69 11:01:57 -57.215093 0.0403 BFGS: 70 11:01:57 -57.215683 0.0497 BFGS: 71 11:01:57 -57.216162 0.0563 BFGS: 72 11:01:58 -57.216532 0.0670 BFGS: 73 11:01:58 -57.217077 0.0432 BFGS: 74 11:01:58 -57.218086 0.0930 BFGS: 75 11:01:58 -57.218687 0.0818 BFGS: 76 11:01:58 -57.218729 0.0362 BFGS: 77 11:01:58 -57.219115 0.0311 BFGS: 78 11:01:58 -57.219139 0.0186 BFGS: 79 11:01:58 -57.219161 0.0276 BFGS: 80 11:01:58 -57.219219 0.0260 BFGS: 81 11:01:58 -57.219226 0.0137 BFGS: 82 11:01:59 -57.219229 0.0220 BFGS: 83 11:01:59 -57.219276 0.0197 BFGS: 84 11:01:59 -57.219490 0.0489 BFGS: 85 11:01:59 -57.219653 0.0455 BFGS: 86 11:01:59 -57.220825 0.0494 BFGS: 87 11:01:59 -57.221598 0.0606 BFGS: 88 11:01:59 -57.222041 0.0558 BFGS: 89 11:01:59 -57.222836 0.0435 BFGS: 90 11:01:59 -57.222872 0.0480 BFGS: 91 11:01:59 -57.223052 0.0343 BFGS: 92 11:01:59 -57.223079 0.0284 BFGS: 93 11:01:59 -57.223214 0.0208 BFGS: 94 11:01:59 -57.223299 0.0298 BFGS: 95 11:01:59 -57.224254 0.1060 BFGS: 96 11:01:59 -57.225092 0.1338 BFGS: 97 11:02:00 -57.226076 0.1294 BFGS: 98 11:02:00 -57.226903 0.1033 BFGS: 99 11:02:00 -57.227751 0.0792 BFGS: 100 11:02:00 -57.228481 0.0590 BFGS: 101 11:02:00 -57.229114 0.0454 BFGS: 102 11:02:00 -57.229539 0.0332 BFGS: 103 11:02:00 -57.229754 0.0418 BFGS: 104 11:02:00 -57.229845 0.0771 BFGS: 105 11:02:00 -57.230133 0.0713 BFGS: 106 11:02:00 -57.230923 0.0655 BFGS: 107 11:02:00 -57.231809 0.0609 BFGS: 108 11:02:00 -57.233435 0.0681 BFGS: 109 11:02:00 -57.234815 0.0686 BFGS: 110 11:02:00 -57.236145 0.0765 BFGS: 111 11:02:01 -57.237473 0.0752 BFGS: 112 11:02:01 -57.238752 0.0757 BFGS: 113 11:02:01 -57.239872 0.0885 BFGS: 114 11:02:01 -57.240913 0.1045 BFGS: 115 11:02:01 -57.241635 0.1059 BFGS: 116 11:02:01 -57.242087 0.1982 BFGS: 117 11:02:01 -57.242586 0.0693 BFGS: 118 11:02:01 -57.242879 0.0311 BFGS: 119 11:02:01 -57.243177 0.0287 BFGS: 120 11:02:01 -57.243270 0.0227 BFGS: 121 11:02:01 -57.243167 0.0424 BFGS: 122 11:02:01 -57.243367 0.0281 BFGS: 123 11:02:01 -57.243260 0.0290 BFGS: 124 11:02:01 -57.243417 0.0146 BFGS: 125 11:02:01 -57.243321 0.0387 BFGS: 126 11:02:02 -57.243554 0.0204 BFGS: 127 11:02:02 -57.243516 0.0196 BFGS: 128 11:02:02 -57.243647 0.0213 BFGS: 129 11:02:02 -57.243306 0.0500 BFGS: 130 11:02:02 -57.244118 0.0425 BFGS: 131 11:02:02 -57.244602 0.0344 BFGS: 132 11:02:02 -57.245177 0.0557 BFGS: 133 11:02:02 -57.246582 0.1172 BFGS: 134 11:02:02 -57.247365 0.2111 BFGS: 135 11:02:02 -57.248045 0.1306 BFGS: 136 11:02:02 -57.248558 0.1009 BFGS: 137 11:02:02 -57.248820 0.0245 BFGS: 138 11:02:02 -57.248966 0.0312 BFGS: 139 11:02:03 -57.249008 0.0634 BFGS: 140 11:02:03 -57.249071 0.0399 BFGS: 141 11:02:03 -57.249109 0.0197 BFGS: 142 11:02:03 -57.249236 0.0450 BFGS: 143 11:02:03 -57.249871 0.1487 BFGS: 144 11:02:03 -57.250506 0.1961 BFGS: 145 11:02:03 -57.251193 0.2222 BFGS: 146 11:02:03 -57.251959 0.2340 BFGS: 147 11:02:03 -57.252782 0.2358 BFGS: 148 11:02:03 -57.253666 0.2353 BFGS: 149 11:02:03 -57.254580 0.2278 BFGS: 150 11:02:03 -57.255595 0.2229 BFGS: 151 11:02:03 -57.256541 0.2090 BFGS: 152 11:02:03 -57.257595 0.1994 BFGS: 153 11:02:03 -57.258797 0.1979 BFGS: 154 11:02:03 -57.259711 0.1821 BFGS: 155 11:02:03 -57.260932 0.1791 BFGS: 156 11:02:04 -57.262064 0.1856 BFGS: 157 11:02:04 -57.263373 0.1835 BFGS: 158 11:02:04 -57.264540 0.2109 BFGS: 159 11:02:04 -57.265733 0.1923 BFGS: 160 11:02:04 -57.266690 0.2315 BFGS: 161 11:02:04 -57.267634 0.1912 BFGS: 162 11:02:04 -57.268436 0.2225 BFGS: 163 11:02:04 -57.269372 0.1681 BFGS: 164 11:02:04 -57.270108 0.1378 BFGS: 165 11:02:04 -57.270362 0.0846 BFGS: 166 11:02:04 -57.270571 0.0941 BFGS: 167 11:02:04 -57.270696 0.0442 BFGS: 168 11:02:05 -57.270750 0.0505 BFGS: 169 11:02:05 -57.270855 0.0482 BFGS: 170 11:02:05 -57.270998 0.0337 BFGS: 171 11:02:05 -57.271115 0.0231 BFGS: 172 11:02:05 -57.271218 0.0174 BFGS: 173 11:02:05 -57.271290 0.0195 BFGS: 174 11:02:05 -57.271319 0.0211 BFGS: 175 11:02:05 -57.271353 0.0347 BFGS: 176 11:02:05 -57.271401 0.0317 BFGS: 177 11:02:05 -57.271479 0.0392 BFGS: 178 11:02:05 -57.271592 0.0262 BFGS: 179 11:02:05 -57.271774 0.0311 BFGS: 180 11:02:05 -57.272095 0.0370 BFGS: 181 11:02:05 -57.272740 0.0390 BFGS: 182 11:02:05 -57.273813 0.0523 BFGS: 183 11:02:05 -57.274874 0.0527 BFGS: 184 11:02:06 -57.275929 0.0504 BFGS: 185 11:02:06 -57.276869 0.0637 BFGS: 186 11:02:06 -57.277621 0.0604 BFGS: 187 11:02:06 -57.278137 0.1178 BFGS: 188 11:02:06 -57.278682 0.0692 BFGS: 189 11:02:06 -57.279199 0.0695 BFGS: 190 11:02:07 -57.279681 0.0718 BFGS: 191 11:02:07 -57.280265 0.1155 BFGS: 192 11:02:07 -57.281516 0.1822 BFGS: 193 11:02:07 -57.282685 0.5315 BFGS: 194 11:02:07 -57.285569 0.7369 BFGS: 195 11:02:08 -57.306892 0.5492 BFGS: 196 11:02:08 -57.329546 1.4310 BFGS: 197 11:02:08 -57.339994 2.5006 BFGS: 198 11:02:09 -57.356017 2.3566 BFGS: 199 11:02:09 -57.370348 2.2165 BFGS: 200 11:02:09 -57.384374 2.1659 BFGS: 201 11:02:09 -57.398078 2.1384 BFGS: 202 11:02:09 -57.411090 2.1098 BFGS: 203 11:02:10 -57.420730 2.1080 BFGS: 204 11:02:10 -57.433106 2.0900 BFGS: 205 11:02:10 -57.443911 2.0803 BFGS: 206 11:02:11 -57.456465 2.1207 BFGS: 207 11:02:11 -57.467625 2.0897 BFGS: 208 11:02:11 -57.481149 2.1194 BFGS: 209 11:02:11 -57.493820 2.0810 BFGS: 210 11:02:11 -57.509458 2.0784 BFGS: 211 11:02:12 -57.526309 2.0454 BFGS: 212 11:02:12 -57.544954 2.0270 BFGS: 213 11:02:12 -57.564435 1.9592 BFGS: 214 11:02:13 -57.590322 1.9484 BFGS: 215 11:02:13 -57.617136 1.9006 BFGS: 216 11:02:13 -57.649657 1.8929 BFGS: 217 11:02:14 -57.680659 1.7778 BFGS: 218 11:02:14 -57.709679 1.7037 BFGS: 219 11:02:14 -57.732346 1.6354 BFGS: 220 11:02:15 -57.750033 1.4444 BFGS: 221 11:02:15 -57.764120 1.4085 BFGS: 222 11:02:15 -57.775905 1.2288 BFGS: 223 11:02:15 -57.789136 1.0883 BFGS: 224 11:02:15 -57.797191 1.0164 BFGS: 225 11:02:16 -57.809776 0.7188 BFGS: 226 11:02:16 -57.817795 0.7033 BFGS: 227 11:02:16 -57.826483 0.5138 BFGS: 228 11:02:17 -57.836107 0.5189 BFGS: 229 11:02:17 -57.845145 0.5727 BFGS: 230 11:02:18 -57.856504 0.5717 BFGS: 231 11:02:18 -57.865782 0.5925 BFGS: 232 11:02:18 -57.875641 0.6360 BFGS: 233 11:02:19 -57.886405 0.5396 BFGS: 234 11:02:19 -57.892981 0.6336 BFGS: 235 11:02:19 -57.901384 0.5600 BFGS: 236 11:02:20 -57.909724 0.6379 BFGS: 237 11:02:20 -57.917294 0.4729 BFGS: 238 11:02:21 -57.925407 0.4803 BFGS: 239 11:02:21 -57.934839 0.3112 BFGS: 240 11:02:21 -57.941788 0.3038 BFGS: 241 11:02:22 -57.950851 0.3311 BFGS: 242 11:02:22 -57.955349 0.2996 BFGS: 243 11:02:23 -57.963449 0.4310 BFGS: 244 11:02:23 -57.970845 0.4325 BFGS: 245 11:02:24 -57.979223 0.2382 BFGS: 246 11:02:24 -57.987728 0.1769 BFGS: 247 11:02:24 -57.998661 0.1842 BFGS: 248 11:02:25 -58.006734 0.2048 BFGS: 249 11:02:25 -58.013706 0.2833 BFGS: 250 11:02:26 -58.021115 0.3527 BFGS: 251 11:02:26 -58.026556 0.3945 BFGS: 252 11:02:27 -58.033070 0.5365 BFGS: 253 11:02:27 -58.037928 0.5307 BFGS: 254 11:02:27 -58.042581 0.5630 BFGS: 255 11:02:28 -58.047083 0.4783 BFGS: 256 11:02:28 -58.051000 0.4082 BFGS: 257 11:02:29 -58.054954 0.2808 BFGS: 258 11:02:29 -58.058287 0.2494 BFGS: 259 11:02:30 -58.061805 0.1317 BFGS: 260 11:02:30 -58.063728 0.1965 BFGS: 261 11:02:31 -58.065548 0.1869 BFGS: 262 11:02:31 -58.067028 0.2351 BFGS: 263 11:02:31 -58.068625 0.2775 BFGS: 264 11:02:32 -58.070113 0.3326 BFGS: 265 11:02:32 -58.071738 0.3562 BFGS: 266 11:02:33 -58.072996 0.4010 BFGS: 267 11:02:33 -58.074087 0.3619 BFGS: 268 11:02:33 -58.074873 0.4236 BFGS: 269 11:02:34 -58.074935 0.3494 BFGS: 270 11:02:34 -58.075437 0.3032 BFGS: 271 11:02:34 -58.075739 0.2895 BFGS: 272 11:02:35 -58.076266 0.2583 BFGS: 273 11:02:35 -58.077971 0.1541 BFGS: 274 11:02:35 -58.079347 0.1699 BFGS: 275 11:02:36 -58.081685 0.1845 BFGS: 276 11:02:36 -58.083788 0.2423 BFGS: 277 11:02:36 -58.085587 0.2237 BFGS: 278 11:02:37 -58.086812 0.2678 BFGS: 279 11:02:37 -58.089283 0.2106 BFGS: 280 11:02:38 -58.091767 0.1948 BFGS: 281 11:02:38 -58.094218 0.2070 BFGS: 282 11:02:38 -58.096810 0.2742 BFGS: 283 11:02:38 -58.097863 0.3625 BFGS: 284 11:02:39 -58.099847 0.3257 BFGS: 285 11:02:39 -58.102842 0.4659 BFGS: 286 11:02:40 -58.104759 0.5155 BFGS: 287 11:02:40 -58.106327 0.6010 BFGS: 288 11:02:41 -58.108822 0.6479 BFGS: 289 11:02:41 -58.111537 0.6522 BFGS: 290 11:02:41 -58.114439 0.6487 BFGS: 291 11:02:41 -58.117209 0.6167 BFGS: 292 11:02:42 -58.119855 0.5916 BFGS: 293 11:02:42 -58.122379 0.5327 BFGS: 294 11:02:43 -58.124508 0.5124 BFGS: 295 11:02:43 -58.126687 0.4093 BFGS: 296 11:02:43 -58.128158 0.3640 BFGS: 297 11:02:44 -58.129609 0.4061 BFGS: 298 11:02:44 -58.131478 0.4006 BFGS: 299 11:02:44 -58.132859 0.3492 BFGS: 300 11:02:45 -58.134629 0.3886 BFGS: 301 11:02:45 -58.136323 0.3398 BFGS: 302 11:02:46 -58.138109 0.3260 BFGS: 303 11:02:46 -58.140069 0.3167 BFGS: 304 11:02:46 -58.142221 0.3010 BFGS: 305 11:02:47 -58.144513 0.2905 BFGS: 306 11:02:47 -58.146836 0.2755 BFGS: 307 11:02:47 -58.149226 0.2595 BFGS: 308 11:02:48 -58.151605 0.2597 BFGS: 309 11:02:48 -58.153904 0.2456 BFGS: 310 11:02:49 -58.156517 0.2530 BFGS: 311 11:02:49 -58.158662 0.2393 BFGS: 312 11:02:50 -58.161151 0.2392 BFGS: 313 11:02:50 -58.163521 0.2358 BFGS: 314 11:02:50 -58.166008 0.2379 BFGS: 315 11:02:50 -58.168519 0.2365 BFGS: 316 11:02:51 -58.171089 0.2448 BFGS: 317 11:02:51 -58.173738 0.2439 BFGS: 318 11:02:52 -58.176415 0.2631 BFGS: 319 11:02:52 -58.179376 0.2691 BFGS: 320 11:02:53 -58.182336 0.3115 BFGS: 321 11:02:53 -58.185287 0.3401 BFGS: 322 11:02:53 -58.188544 0.3711 BFGS: 323 11:02:54 -58.191731 0.4000 BFGS: 324 11:02:54 -58.195275 0.4283 BFGS: 325 11:02:55 -58.198890 0.4565 BFGS: 326 11:02:55 -58.202575 0.4694 BFGS: 327 11:02:56 -58.206301 0.4874 BFGS: 328 11:02:56 -58.209674 0.4872 BFGS: 329 11:02:56 -58.213124 0.4908 BFGS: 330 11:02:57 -58.216208 0.4901 BFGS: 331 11:02:57 -58.219438 0.4883 BFGS: 332 11:02:57 -58.222280 0.5170 BFGS: 333 11:02:58 -58.225064 0.5153 BFGS: 334 11:02:58 -58.227998 0.5211 BFGS: 335 11:02:59 -58.230658 0.5552 BFGS: 336 11:02:59 -58.233647 0.5491 BFGS: 337 11:03:00 -58.236698 0.5680 BFGS: 338 11:03:00 -58.239967 0.5695 BFGS: 339 11:03:01 -58.243410 0.5822 BFGS: 340 11:03:01 -58.246917 0.5784 BFGS: 341 11:03:02 -58.250589 0.5900 BFGS: 342 11:03:02 -58.254385 0.5837 BFGS: 343 11:03:02 -58.258274 0.5907 BFGS: 344 11:03:03 -58.262257 0.5826 BFGS: 345 11:03:03 -58.266330 0.5883 BFGS: 346 11:03:04 -58.270379 0.5745 BFGS: 347 11:03:04 -58.274557 0.5785 BFGS: 348 11:03:04 -58.278723 0.5648 BFGS: 349 11:03:05 -58.282951 0.5607 BFGS: 350 11:03:05 -58.287232 0.5477 BFGS: 351 11:03:06 -58.291545 0.5378 BFGS: 352 11:03:06 -58.295912 0.5217 BFGS: 353 11:03:06 -58.300261 0.5085 BFGS: 354 11:03:07 -58.304726 0.4840 BFGS: 355 11:03:07 -58.308937 0.4756 BFGS: 356 11:03:08 -58.313597 0.4353 BFGS: 357 11:03:08 -58.317816 0.4205 BFGS: 358 11:03:08 -58.322141 0.3853 BFGS: 359 11:03:09 -58.326176 0.3726 BFGS: 360 11:03:09 -58.330263 0.3302 BFGS: 361 11:03:09 -58.334119 0.3052 BFGS: 362 11:03:09 -58.337869 0.2712 BFGS: 363 11:03:10 -58.341345 0.2399 BFGS: 364 11:03:10 -58.344595 0.2130 BFGS: 365 11:03:10 -58.347676 0.1748 BFGS: 366 11:03:10 -58.350381 0.1538 BFGS: 367 11:03:10 -58.352976 0.1220 BFGS: 368 11:03:10 -58.355148 0.1181 BFGS: 369 11:03:10 -58.357131 0.0934 BFGS: 370 11:03:10 -58.358793 0.0879 BFGS: 371 11:03:10 -58.360402 0.0943 BFGS: 372 11:03:10 -58.361889 0.1062 BFGS: 373 11:03:10 -58.363580 0.1155 BFGS: 374 11:03:10 -58.365660 0.1114 BFGS: 375 11:03:10 -58.368123 0.1147 BFGS: 376 11:03:10 -58.370719 0.1126 BFGS: 377 11:03:11 -58.373300 0.1106 BFGS: 378 11:03:11 -58.375827 0.1089 BFGS: 379 11:03:11 -58.378253 0.1185 BFGS: 380 11:03:12 -58.380481 0.1272 BFGS: 381 11:03:12 -58.382612 0.1401 BFGS: 382 11:03:12 -58.384548 0.1387 BFGS: 383 11:03:13 -58.386545 0.1231 BFGS: 384 11:03:13 -58.388289 0.0762 BFGS: 385 11:03:14 -58.389171 0.0738 BFGS: 386 11:03:14 -58.389705 0.0967 BFGS: 387 11:03:14 -58.390511 0.1192 BFGS: 388 11:03:15 -58.391583 0.1177 BFGS: 389 11:03:15 -58.393112 0.1157 BFGS: 390 11:03:16 -58.394459 0.0871 BFGS: 391 11:03:16 -58.395552 0.1066 BFGS: 392 11:03:17 -58.396497 0.1024 BFGS: 393 11:03:17 -58.397359 0.0871 BFGS: 394 11:03:17 -58.398466 0.0728 BFGS: 395 11:03:18 -58.399608 0.0709 BFGS: 396 11:03:18 -58.401244 0.0567 BFGS: 397 11:03:18 -58.403041 0.0557 BFGS: 398 11:03:18 -58.405191 0.0940 BFGS: 399 11:03:19 -58.407029 0.1016 BFGS: 400 11:03:19 -58.408545 0.1423 BFGS: 401 11:03:19 -58.410519 0.0816 BFGS: 402 11:03:20 -58.412241 0.1864 BFGS: 403 11:03:20 -58.414447 0.1061 BFGS: 404 11:03:20 -58.417065 0.1520 BFGS: 405 11:03:21 -58.418882 0.1057 BFGS: 406 11:03:21 -58.420146 0.0867 BFGS: 407 11:03:21 -58.421176 0.0850 BFGS: 408 11:03:22 -58.422008 0.0867 BFGS: 409 11:03:22 -58.422982 0.0760 BFGS: 410 11:03:22 -58.424085 0.0888 BFGS: 411 11:03:22 -58.424975 0.0824 BFGS: 412 11:03:22 -58.425325 0.1395 BFGS: 413 11:03:22 -58.425609 0.1475 BFGS: 414 11:03:23 -58.425931 0.1281 BFGS: 415 11:03:23 -58.426301 0.1098 BFGS: 416 11:03:23 -58.426479 0.0727 BFGS: 417 11:03:24 -58.426341 0.0779 BFGS: 418 11:03:24 -58.426565 0.0529 BFGS: 419 11:03:24 -58.426604 0.0548 BFGS: 420 11:03:25 -58.426611 0.0773 BFGS: 421 11:03:25 -58.426654 0.0477 BFGS: 422 11:03:25 -58.426688 0.0441 BFGS: 423 11:03:26 -58.426827 0.0753 BFGS: 424 11:03:26 -58.426893 0.0401 BFGS: 425 11:03:26 -58.426966 0.0433 BFGS: 426 11:03:27 -58.427031 0.0405 BFGS: 427 11:03:27 -58.427084 0.0418 BFGS: 428 11:03:27 -58.427166 0.0390 BFGS: 429 11:03:28 -58.427218 0.0372 BFGS: 430 11:03:28 -58.427326 0.0275 BFGS: 431 11:03:29 -58.427457 0.0297 BFGS: 432 11:03:29 -58.427567 0.0234 BFGS: 433 11:03:29 -58.427609 0.0380 BFGS: 434 11:03:30 -58.427625 0.0358 BFGS: 435 11:03:30 -58.427634 0.0356 BFGS: 436 11:03:31 -58.427644 0.0347 BFGS: 437 11:03:31 -58.427641 0.0382 BFGS: 438 11:03:31 -58.427651 0.0341 BFGS: 439 11:03:32 -58.427667 0.0435 BFGS: 440 11:03:32 -58.427672 0.0402 BFGS: 441 11:03:33 -58.427699 0.0380 BFGS: 442 11:03:33 -58.427639 0.0646 BFGS: 443 11:03:34 -58.427734 0.0339 BFGS: 444 11:03:34 -58.427750 0.0380 BFGS: 445 11:03:35 -58.427758 0.0507 BFGS: 446 11:03:35 -58.427785 0.0378 BFGS: 447 11:03:36 -58.427790 0.0362 BFGS: 448 11:03:36 -58.427813 0.0535 BFGS: 449 11:03:37 -58.427857 0.0555 BFGS: 450 11:03:37 -58.427874 0.0302 BFGS: 451 11:03:37 -58.427884 0.0314 BFGS: 452 11:03:38 -58.427896 0.0313 BFGS: 453 11:03:38 -58.427901 0.0298 BFGS: 454 11:03:39 -58.427911 0.0266 BFGS: 455 11:03:39 -58.427917 0.0252 BFGS: 456 11:03:39 -58.427921 0.0519 BFGS: 457 11:03:40 -58.427927 0.0259 BFGS: 458 11:03:40 -58.427933 0.0266 BFGS: 459 11:03:40 -58.427940 0.0273 BFGS: 460 11:03:41 -58.427943 0.0263 BFGS: 461 11:03:41 -58.427944 0.0263 BFGS: 462 11:03:41 -58.427944 0.0263 BFGS: 463 11:03:42 -58.427945 0.0265 BFGS: 464 11:03:42 -58.427948 0.0269 BFGS: 465 11:03:43 -58.427948 0.0268 BFGS: 466 11:03:43 -58.427942 0.0266 BFGS: 467 11:03:43 -58.427947 0.0267 BFGS: 468 11:03:44 -58.427952 0.0270 BFGS: 469 11:03:44 -58.427951 0.0268 BFGS: 470 11:03:45 -58.427952 0.0268 BFGS: 471 11:03:45 -58.427954 0.0513 BFGS: 472 11:03:46 -58.427954 0.0268 BFGS: 473 11:03:46 -58.427945 0.0268 BFGS: 474 11:03:46 -58.427952 0.0268 BFGS: 475 11:03:47 -58.427955 0.0270 BFGS: 476 11:03:47 -58.427955 0.0268 BFGS: 477 11:03:47 -58.427937 0.0272 BFGS: 478 11:03:48 -58.427950 0.0268 BFGS: 479 11:03:48 -58.427955 0.0270 BFGS: 480 11:03:48 -58.427956 0.0268 BFGS: 481 11:03:49 -58.427956 0.0268 BFGS: 482 11:03:49 -58.427957 0.0268 BFGS: 483 11:03:49 -58.427929 0.0545 BFGS: 484 11:03:50 -58.427948 0.0269 BFGS: 485 11:03:50 -58.427955 0.0269 BFGS: 486 11:03:50 -58.427956 0.0268 BFGS: 487 11:03:51 -58.427958 0.0267 BFGS: 488 11:03:51 -58.427957 0.0484 BFGS: 489 11:03:51 -58.427956 0.0271 BFGS: 490 11:03:51 -58.427957 0.0269 BFGS: 491 11:03:51 -58.427954 0.0541 BFGS: 492 11:03:51 -58.427960 0.0266 BFGS: 493 11:03:51 -58.427955 0.0270 BFGS: 494 11:03:52 -58.427960 0.0268 BFGS: 495 11:03:52 -58.427958 0.0529 BFGS: 496 11:03:52 -58.427962 0.0265 BFGS: 497 11:03:52 -58.427957 0.0269 BFGS: 498 11:03:52 -58.427964 0.0266 BFGS: 499 11:03:52 -58.427965 0.0267 BFGS: 500 11:03:52 -58.427972 0.0268 BFGS: 501 11:03:52 -58.428144 0.0255 BFGS: 502 11:03:52 -58.428297 0.0248 BFGS: 503 11:03:52 -58.428433 0.0241 BFGS: 504 11:03:52 -58.428554 0.0233 BFGS: 505 11:03:52 -58.428660 0.0225 BFGS: 506 11:03:53 -58.428752 0.0216 BFGS: 507 11:03:53 -58.428831 0.0205 BFGS: 508 11:03:53 -58.428898 0.0193 BFGS: 509 11:03:53 -58.428954 0.0180 BFGS: 510 11:03:53 -58.428999 0.0172 BFGS: 511 11:03:53 -58.429036 0.0199 BFGS: 512 11:03:53 -58.429066 0.0231 BFGS: 513 11:03:53 -58.429092 0.0273 BFGS: 514 11:03:53 -58.429100 0.0459 BFGS: 515 11:03:53 -58.429146 0.0548 BFGS: 516 11:03:53 -58.429154 0.0420 BFGS: 517 11:03:53 -58.429166 0.0330 BFGS: 518 11:03:53 -58.429184 0.0262 BFGS: 519 11:03:53 -58.429194 0.0270 BFGS: 520 11:03:53 -58.429201 0.0282 BFGS: 521 11:03:53 -58.429207 0.0289 BFGS: 522 11:03:53 -58.429213 0.0288 BFGS: 523 11:03:54 -58.429219 0.0278 BFGS: 524 11:03:54 -58.429230 0.0257 BFGS: 525 11:03:54 -58.429250 0.0256 BFGS: 526 11:03:54 -58.429287 0.0303 BFGS: 527 11:03:54 -58.429343 0.0244 BFGS: 528 11:03:54 -58.429412 0.0211 BFGS: 529 11:03:54 -58.429488 0.0258 BFGS: 530 11:03:54 -58.429569 0.0330 BFGS: 531 11:03:54 -58.429642 0.0344 BFGS: 532 11:03:54 -58.429681 0.0186 BFGS: 533 11:03:55 -58.429689 0.0050 BFGS: 534 11:03:55 -58.429688 0.0013 BFGS: 535 11:03:55 -58.429689 0.0006 BFGS: 536 11:03:55 -58.429689 0.0007 BFGS: 537 11:03:56 -58.429690 0.0010 BFGS: 538 11:03:56 -58.429690 0.0009 BFGS: 539 11:03:57 -58.429691 0.0006 BFGS: 540 11:03:57 -58.429691 0.0003 BFGS: 541 11:03:58 -58.429690 0.0001 BFGS: 542 11:03:58 -58.429690 0.0000 BFGS: 543 11:03:58 -58.429690 0.0000 BFGS: 544 11:03:59 -58.429690 0.0000 BFGS: 545 11:03:59 -58.429690 0.0000 BFGS: 546 11:03:59 -58.429690 0.0000 BFGS: 547 11:04:00 -58.429690 0.0000 BFGS: 548 11:04:00 -58.429690 0.0000 BFGS: 549 11:04:00 -58.429690 0.0000 BFGS: 550 11:04:01 -58.429690 0.0000 Minimization converged after 550 steps. Maximum force component: 5.025010014827942e-09 eV/Angstrom Maximum stress component: 1.1339305570763237e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.18121921 0.20591823 0.1885008 ] [0.81878079 0.70591823 0.8114992 ] [0.10887331 0.1482351 0.53555123] [0.89112669 0.6482351 0.46444877] [0.47052842 0.21312196 0.5013856 ] [0.52947158 0.71312196 0.4986144 ] [0.2279483 0.4844686 0.50131276] [0.7720517 0.9844686 0.49868724] [0.37899669 0.38735179 0.10762302] [0.62100331 0.88735179 0.89237698] [0.88825537 0.28356448 0.16980315] [0.11174463 0.78356448 0.83019685] [0.2401367 0.91442094 0.17665601] [0.7598633 0.41442094 0.82334399] [0.25139733 0.2696189 0.44563294] [0.74860267 0.7696189 0.55436706]] cellpar = Cell([[3.9549203861682143, -1.3396220908379776e-17, -0.2694813094248549], [1.0756211370325922e-17, 4.045916160229609, -2.388259752183607e-17], [0.2605193399132345, -5.855572253009844e-17, 6.486433245488024]]) forces = [[-2.36209016e-09 -2.73853833e-09 -1.91481509e-10] [ 2.36209016e-09 -2.73853833e-09 1.91481509e-10] [ 3.15943116e-09 -2.64880485e-11 -3.19679028e-10] [-3.15943116e-09 -2.64880485e-11 3.19679028e-10] [-5.02501001e-09 6.48122273e-10 7.00212999e-10] [ 5.02501001e-09 6.48122273e-10 -7.00212999e-10] [ 1.00447006e-09 7.82587246e-10 4.32025874e-10] [-1.00447006e-09 7.82587246e-10 -4.32025874e-10] [ 2.82747266e-10 7.98007002e-10 -6.10805311e-10] [-2.82747266e-10 7.98007002e-10 6.10805311e-10] [ 1.14646131e-09 8.80291428e-10 -1.43088697e-10] [-1.14646131e-09 8.80291428e-10 1.43088697e-10] [ 6.81882066e-10 8.24411989e-10 8.06988556e-11] [-6.81882066e-10 8.24411989e-10 -8.06988556e-11] [ 1.21240057e-09 -1.16838887e-09 2.96029140e-10] [-1.21240057e-09 -1.16838887e-09 -2.96029140e-10]] stress = [ 1.13393056e-10 -3.17572624e-11 -5.01688071e-11 7.15906204e-30 -2.73775067e-12 -3.89608480e-28] energy per atom = -3.637935761232728 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0