element(s): ['B', 'H'] AFLOW prototype label: AB3_aP16_2_2i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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: ['7.5487', '0.80366156', '0.5962881', '80.4992', '85.5356', '90.0278', '0.53821409', '0.86518336', '0.49004517', '0.95832191', '0.36326236', '0.52455704', '0.62748868', '0.83368584', '0.26979578', '0.8614994', '0.29545777', '0.7437271', '0.50009203', '0.71732336', '0.69557543', '0.99899926', '0.24784338', '0.33963375', '0.60830984', '0.032911325', '0.59611707', '0.89631399', '0.55399972', '0.38834277'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.53821409 0.86518336 0.49004517] [0.95832191 0.36326236 0.52455704] [0.62748868 0.83368584 0.26979578] [0.8614994 0.29545777 0.7437271 ] [0.50009203 0.71732336 0.69557543] [0.99899926 0.24784338 0.33963375] [0.60830984 0.03291132 0.59611707] [0.89631399 0.55399972 0.38834277]] spacegroup = 2 cell = [[7.5487, 0, 0], [-0.0029435234988668, 6.0665992858989, 0], [0.35037187211991, 0.74314435854323, 4.4255821598511]] ========================================= Step Time Energy fmax BFGS: 0 16:55:03 -41.994317 7.977387 BFGS: 1 16:55:03 -44.126987 6.982708 BFGS: 2 16:55:03 -46.274203 9.513932 BFGS: 3 16:55:03 -48.817659 10.713491 BFGS: 4 16:55:03 -50.638853 2.602105 BFGS: 5 16:55:04 -51.262867 2.225672 BFGS: 6 16:55:04 -51.610569 2.044550 BFGS: 7 16:55:04 -52.002703 1.687143 BFGS: 8 16:55:04 -52.273957 1.432322 BFGS: 9 16:55:04 -52.532644 1.444977 BFGS: 10 16:55:05 -52.695266 2.419117 BFGS: 11 16:55:05 -52.928735 1.227049 BFGS: 12 16:55:05 -53.299973 0.743168 BFGS: 13 16:55:05 -53.257528 6.464223 BFGS: 14 16:55:05 -53.556698 1.166014 BFGS: 15 16:55:06 -53.621779 0.437556 BFGS: 16 16:55:06 -53.633080 3.034833 BFGS: 17 16:55:06 -53.685916 0.415902 BFGS: 18 16:55:06 -53.699666 0.344280 BFGS: 19 16:55:06 -53.711011 0.470467 BFGS: 20 16:55:06 -53.716743 0.484922 BFGS: 21 16:55:07 -53.733695 0.495093 BFGS: 22 16:55:07 -53.743871 0.407912 BFGS: 23 16:55:07 -53.764554 0.217646 BFGS: 24 16:55:07 -53.767723 0.612952 BFGS: 25 16:55:07 -53.771410 0.285846 BFGS: 26 16:55:07 -53.774034 0.240350 BFGS: 27 16:55:08 -53.779912 0.404357 BFGS: 28 16:55:08 -53.786661 0.337237 BFGS: 29 16:55:08 -53.800338 0.292937 BFGS: 30 16:55:08 -53.809743 0.219987 BFGS: 31 16:55:08 -53.813662 0.098733 BFGS: 32 16:55:08 -53.814985 0.094036 BFGS: 33 16:55:08 -53.816852 0.122434 BFGS: 34 16:55:09 -53.819335 0.160658 BFGS: 35 16:55:09 -53.821423 0.116408 BFGS: 36 16:55:09 -53.822518 0.060140 BFGS: 37 16:55:09 -53.823237 0.060458 BFGS: 38 16:55:09 -53.824060 0.088059 BFGS: 39 16:55:09 -53.825691 0.148771 BFGS: 40 16:55:10 -53.827880 0.174360 BFGS: 41 16:55:10 -53.830160 0.145262 BFGS: 42 16:55:10 -53.831717 0.092223 BFGS: 43 16:55:10 -53.832323 0.057099 BFGS: 44 16:55:10 -53.832531 0.066573 BFGS: 45 16:55:11 -53.833022 0.077641 BFGS: 46 16:55:11 -53.833720 0.065459 BFGS: 47 16:55:11 -53.834808 0.060093 BFGS: 48 16:55:11 -53.835795 0.078221 BFGS: 49 16:55:11 -53.836714 0.117134 BFGS: 50 16:55:11 -53.837727 0.154551 BFGS: 51 16:55:11 -53.840197 0.347526 BFGS: 52 16:55:12 -53.774374 2.571203 BFGS: 53 16:55:12 -53.836336 1.081698 BFGS: 54 16:55:12 -53.844798 0.279075 BFGS: 55 16:55:12 -53.847062 0.083431 BFGS: 56 16:55:12 -53.852511 0.304278 BFGS: 57 16:55:12 -53.856388 0.515531 BFGS: 58 16:55:13 -53.860323 0.474074 BFGS: 59 16:55:13 -53.864538 0.286289 BFGS: 60 16:55:13 -53.867380 0.124761 BFGS: 61 16:55:13 -53.869205 0.122470 BFGS: 62 16:55:13 -53.871008 0.143395 BFGS: 63 16:55:13 -53.872098 0.178937 BFGS: 64 16:55:14 -53.874150 0.106079 BFGS: 65 16:55:14 -53.877439 0.123544 BFGS: 66 16:55:14 -53.882349 0.135681 BFGS: 67 16:55:14 -53.887203 0.159859 BFGS: 68 16:55:14 -53.890694 0.176643 BFGS: 69 16:55:14 -53.893179 0.155799 BFGS: 70 16:55:14 -53.895027 0.092496 BFGS: 71 16:55:15 -53.896437 0.086095 BFGS: 72 16:55:15 -53.898359 0.168051 BFGS: 73 16:55:15 -53.901782 0.303506 BFGS: 74 16:55:15 -53.906116 0.401333 BFGS: 75 16:55:15 -53.910795 0.434112 BFGS: 76 16:55:15 -53.915810 0.385425 BFGS: 77 16:55:16 -53.920409 0.252082 BFGS: 78 16:55:16 -53.922968 0.071370 BFGS: 79 16:55:16 -53.923616 0.047154 BFGS: 80 16:55:16 -53.924163 0.055876 BFGS: 81 16:55:16 -53.924758 0.077890 BFGS: 82 16:55:17 -53.925655 0.076758 BFGS: 83 16:55:17 -53.926790 0.078551 BFGS: 84 16:55:17 -53.927851 0.077044 BFGS: 85 16:55:17 -53.928505 0.170968 BFGS: 86 16:55:17 -53.929379 0.074327 BFGS: 87 16:55:18 -53.930169 0.043124 BFGS: 88 16:55:18 -53.930807 0.057102 BFGS: 89 16:55:18 -53.931653 0.068291 BFGS: 90 16:55:18 -53.932488 0.161810 BFGS: 91 16:55:18 -53.933835 0.394121 BFGS: 92 16:55:18 -53.933497 0.122574 BFGS: 93 16:55:19 -53.936011 0.154741 BFGS: 94 16:55:19 -53.937073 0.115136 BFGS: 95 16:55:19 -53.938870 0.266428 BFGS: 96 16:55:19 -53.941848 0.318187 BFGS: 97 16:55:19 -53.944422 0.111413 BFGS: 98 16:55:20 -53.946175 0.102018 BFGS: 99 16:55:20 -53.948726 0.128123 BFGS: 100 16:55:20 -53.949718 0.076711 BFGS: 101 16:55:20 -53.951249 0.133154 BFGS: 102 16:55:20 -53.952711 0.182600 BFGS: 103 16:55:21 -53.954126 0.117303 BFGS: 104 16:55:21 -53.955242 0.082843 BFGS: 105 16:55:21 -53.955996 0.034226 BFGS: 106 16:55:21 -53.956312 0.040102 BFGS: 107 16:55:21 -53.956715 0.082472 BFGS: 108 16:55:21 -53.957014 0.051360 BFGS: 109 16:55:22 -53.957725 0.071239 BFGS: 110 16:55:22 -53.958465 0.163179 BFGS: 111 16:55:22 -53.959025 0.058165 BFGS: 112 16:55:22 -53.959303 0.087931 BFGS: 113 16:55:22 -53.959604 0.099164 BFGS: 114 16:55:23 -53.959860 0.088885 BFGS: 115 16:55:23 -53.960993 0.061477 BFGS: 116 16:55:23 -53.961764 0.037790 BFGS: 117 16:55:23 -53.962203 0.046984 BFGS: 118 16:55:23 -53.962420 0.069452 BFGS: 119 16:55:24 -53.962739 0.082070 BFGS: 120 16:55:24 -53.963347 0.193092 BFGS: 121 16:55:24 -53.964154 0.095740 BFGS: 122 16:55:24 -53.965286 0.071593 BFGS: 123 16:55:24 -53.966761 0.065682 BFGS: 124 16:55:25 -53.968633 0.062698 BFGS: 125 16:55:25 -53.970664 0.063993 BFGS: 126 16:55:25 -53.972799 0.055101 BFGS: 127 16:55:25 -53.974396 0.095973 BFGS: 128 16:55:25 -53.975557 0.037155 BFGS: 129 16:55:26 -53.975814 0.207082 BFGS: 130 16:55:26 -53.976115 0.048595 BFGS: 131 16:55:26 -53.976315 0.035054 BFGS: 132 16:55:26 -53.976746 0.088968 BFGS: 133 16:55:26 -53.976943 0.138317 BFGS: 134 16:55:26 -53.977267 0.124559 BFGS: 135 16:55:27 -53.977542 0.076880 BFGS: 136 16:55:27 -53.977728 0.066742 BFGS: 137 16:55:27 -53.977960 0.060062 BFGS: 138 16:55:27 -53.978262 0.075265 BFGS: 139 16:55:27 -53.978853 0.098751 BFGS: 140 16:55:28 -53.979838 0.121909 BFGS: 141 16:55:28 -53.981090 0.090793 BFGS: 142 16:55:28 -53.981970 0.056185 BFGS: 143 16:55:28 -53.982375 0.044984 BFGS: 144 16:55:28 -53.982525 0.034666 BFGS: 145 16:55:29 -53.982571 0.104204 BFGS: 146 16:55:29 -53.982689 0.043157 BFGS: 147 16:55:29 -53.982795 0.047791 BFGS: 148 16:55:29 -53.983081 0.130790 BFGS: 149 16:55:30 -53.983077 0.111480 BFGS: 150 16:55:30 -53.983446 0.078127 BFGS: 151 16:55:30 -53.983909 0.093951 BFGS: 152 16:55:30 -53.984423 0.197686 BFGS: 153 16:55:30 -53.985065 0.198468 BFGS: 154 16:55:31 -53.985800 0.195175 BFGS: 155 16:55:31 -53.986578 0.180610 BFGS: 156 16:55:31 -53.987417 0.167593 BFGS: 157 16:55:31 -53.988311 0.155791 BFGS: 158 16:55:32 -53.989256 0.146061 BFGS: 159 16:55:32 -53.990247 0.138732 BFGS: 160 16:55:32 -53.991274 0.133487 BFGS: 161 16:55:32 -53.992316 0.128988 BFGS: 162 16:55:32 -53.993413 0.131711 BFGS: 163 16:55:33 -53.994485 0.136424 BFGS: 164 16:55:33 -53.995608 0.144017 BFGS: 165 16:55:33 -53.996695 0.158224 BFGS: 166 16:55:33 -53.997823 0.174158 BFGS: 167 16:55:33 -53.998842 0.194357 BFGS: 168 16:55:34 -54.000185 0.210418 BFGS: 169 16:55:34 -54.001479 0.236032 BFGS: 170 16:55:34 -54.003084 0.257976 BFGS: 171 16:55:34 -54.005251 0.282879 BFGS: 172 16:55:35 -54.008165 0.298188 BFGS: 173 16:55:35 -54.011767 0.316623 BFGS: 174 16:55:35 -54.015588 0.314330 BFGS: 175 16:55:35 -54.020000 0.321985 BFGS: 176 16:55:35 -54.023550 0.317843 BFGS: 177 16:55:36 -54.028255 0.306487 BFGS: 178 16:55:36 -54.031817 0.298192 BFGS: 179 16:55:36 -54.036362 0.264414 BFGS: 180 16:55:36 -54.040144 0.234443 BFGS: 181 16:55:37 -54.044625 0.238771 BFGS: 182 16:55:37 -54.047988 0.227490 BFGS: 183 16:55:37 -54.051701 0.490547 BFGS: 184 16:55:37 -54.053421 0.321476 BFGS: 185 16:55:38 -54.056157 0.406443 BFGS: 186 16:55:38 -54.061116 0.361785 BFGS: 187 16:55:38 -54.064386 0.206708 BFGS: 188 16:55:38 -54.067034 0.202979 BFGS: 189 16:55:38 -54.069801 0.381005 BFGS: 190 16:55:39 -54.071075 0.346641 BFGS: 191 16:55:39 -54.073131 0.148811 BFGS: 192 16:55:39 -54.075027 0.112262 BFGS: 193 16:55:39 -54.076680 0.165540 BFGS: 194 16:55:40 -54.078290 0.212583 BFGS: 195 16:55:40 -54.080389 0.309218 BFGS: 196 16:55:40 -54.083673 0.317888 BFGS: 197 16:55:40 -54.087136 0.277264 BFGS: 198 16:55:41 -54.090432 0.233892 BFGS: 199 16:55:41 -54.092965 0.135706 BFGS: 200 16:55:41 -54.094428 0.147498 BFGS: 201 16:55:41 -54.095719 0.104928 BFGS: 202 16:55:41 -54.096428 0.077442 BFGS: 203 16:55:42 -54.096838 0.180616 BFGS: 204 16:55:42 -54.097277 0.090297 BFGS: 205 16:55:42 -54.097857 0.066309 BFGS: 206 16:55:42 -54.098423 0.072414 BFGS: 207 16:55:42 -54.098635 0.078338 BFGS: 208 16:55:43 -54.098759 0.102591 BFGS: 209 16:55:43 -54.098895 0.110254 BFGS: 210 16:55:43 -54.099180 0.128014 BFGS: 211 16:55:43 -54.099790 0.143756 BFGS: 212 16:55:43 -54.101055 0.181586 BFGS: 213 16:55:44 -54.103093 0.218582 BFGS: 214 16:55:44 -54.105326 0.185704 BFGS: 215 16:55:44 -54.108399 0.081813 BFGS: 216 16:55:44 -54.110277 0.202142 BFGS: 217 16:55:45 -54.111867 0.124469 BFGS: 218 16:55:45 -54.114146 0.128885 BFGS: 219 16:55:45 -54.115901 0.193401 BFGS: 220 16:55:45 -54.117027 0.094485 BFGS: 221 16:55:46 -54.117529 0.245900 BFGS: 222 16:55:46 -54.117989 0.080464 BFGS: 223 16:55:46 -54.118179 0.063420 BFGS: 224 16:55:46 -54.118321 0.093118 BFGS: 225 16:55:46 -54.118469 0.083341 BFGS: 226 16:55:47 -54.118721 0.086975 BFGS: 227 16:55:47 -54.119271 0.052503 BFGS: 228 16:55:47 -54.119386 0.063648 BFGS: 229 16:55:47 -54.119547 0.062176 BFGS: 230 16:55:47 -54.119956 0.071438 BFGS: 231 16:55:48 -54.120827 0.068722 BFGS: 232 16:55:48 -54.122172 0.126327 BFGS: 233 16:55:48 -54.123459 0.194757 BFGS: 234 16:55:48 -54.124797 0.355924 BFGS: 235 16:55:49 -54.126327 0.345957 BFGS: 236 16:55:49 -54.128232 0.282428 BFGS: 237 16:55:49 -54.130173 0.186248 BFGS: 238 16:55:49 -54.131882 0.108265 BFGS: 239 16:55:49 -54.133111 0.075695 BFGS: 240 16:55:50 -54.133771 0.061634 BFGS: 241 16:55:50 -54.133880 0.043446 BFGS: 242 16:55:50 -54.133932 0.023104 BFGS: 243 16:55:50 -54.133944 0.030850 BFGS: 244 16:55:50 -54.133955 0.021056 BFGS: 245 16:55:51 -54.133969 0.026233 BFGS: 246 16:55:51 -54.133982 0.042372 BFGS: 247 16:55:51 -54.134022 0.072453 BFGS: 248 16:55:51 -54.134097 0.106159 BFGS: 249 16:55:52 -54.134273 0.149329 BFGS: 250 16:55:52 -54.134623 0.187214 BFGS: 251 16:55:52 -54.135254 0.187451 BFGS: 252 16:55:52 -54.135987 0.137806 BFGS: 253 16:55:53 -54.136592 0.058616 BFGS: 254 16:55:53 -54.136828 0.018167 BFGS: 255 16:55:53 -54.136875 0.020466 BFGS: 256 16:55:53 -54.136888 0.020223 BFGS: 257 16:55:54 -54.136893 0.019419 BFGS: 258 16:55:54 -54.136899 0.018203 BFGS: 259 16:55:54 -54.136907 0.030479 BFGS: 260 16:55:54 -54.136921 0.042435 BFGS: 261 16:55:55 -54.136953 0.064960 BFGS: 262 16:55:55 -54.137032 0.094009 BFGS: 263 16:55:55 -54.137221 0.139482 BFGS: 264 16:55:55 -54.137553 0.182520 BFGS: 265 16:55:56 -54.137977 0.215621 BFGS: 266 16:55:56 -54.138498 0.239274 BFGS: 267 16:55:56 -54.139113 0.240916 BFGS: 268 16:55:56 -54.139845 0.294380 BFGS: 269 16:55:57 -54.140556 0.215880 BFGS: 270 16:55:57 -54.141283 0.322414 BFGS: 271 16:55:57 -54.142121 0.230738 BFGS: 272 16:55:57 -54.142648 0.201436 BFGS: 273 16:55:57 -54.143224 0.099722 BFGS: 274 16:55:58 -54.143496 0.153369 BFGS: 275 16:55:58 -54.143845 0.077440 BFGS: 276 16:55:58 -54.144071 0.147141 BFGS: 277 16:55:58 -54.144360 0.072679 BFGS: 278 16:55:59 -54.144526 0.028762 BFGS: 279 16:55:59 -54.144606 0.079405 BFGS: 280 16:55:59 -54.144702 0.029257 BFGS: 281 16:55:59 -54.144751 0.051007 BFGS: 282 16:56:00 -54.144775 0.042747 BFGS: 283 16:56:00 -54.144799 0.031795 BFGS: 284 16:56:00 -54.144820 0.029857 BFGS: 285 16:56:00 -54.144842 0.038101 BFGS: 286 16:56:01 -54.144865 0.043592 BFGS: 287 16:56:01 -54.144904 0.050910 BFGS: 288 16:56:01 -54.144997 0.057354 BFGS: 289 16:56:02 -54.145203 0.061045 BFGS: 290 16:56:02 -54.145497 0.055053 BFGS: 291 16:56:02 -54.146042 0.073335 BFGS: 292 16:56:02 -54.146466 0.067535 BFGS: 293 16:56:03 -54.147185 0.089815 BFGS: 294 16:56:03 -54.147867 0.099680 BFGS: 295 16:56:03 -54.148659 0.110246 BFGS: 296 16:56:03 -54.149516 0.122670 BFGS: 297 16:56:04 -54.150439 0.127352 BFGS: 298 16:56:04 -54.151376 0.132402 BFGS: 299 16:56:04 -54.152342 0.137030 BFGS: 300 16:56:04 -54.153211 0.122492 BFGS: 301 16:56:05 -54.154093 0.131551 BFGS: 302 16:56:05 -54.155023 0.094292 BFGS: 303 16:56:05 -54.155739 0.092923 BFGS: 304 16:56:05 -54.156426 0.056510 BFGS: 305 16:56:06 -54.156871 0.031081 BFGS: 306 16:56:06 -54.157180 0.069345 BFGS: 307 16:56:06 -54.157321 0.047230 BFGS: 308 16:56:06 -54.157381 0.012918 BFGS: 309 16:56:07 -54.157417 0.051609 BFGS: 310 16:56:07 -54.157435 0.036690 BFGS: 311 16:56:07 -54.157444 0.030819 BFGS: 312 16:56:07 -54.157452 0.022694 BFGS: 313 16:56:08 -54.157459 0.007874 BFGS: 314 16:56:08 -54.157466 0.008052 BFGS: 315 16:56:08 -54.157470 0.008661 BFGS: 316 16:56:08 -54.157476 0.008545 BFGS: 317 16:56:09 -54.157479 0.010379 BFGS: 318 16:56:09 -54.157481 0.011695 BFGS: 319 16:56:09 -54.157481 0.011540 BFGS: 320 16:56:09 -54.157482 0.011408 BFGS: 321 16:56:10 -54.157482 0.011226 BFGS: 322 16:56:10 -54.157484 0.011021 BFGS: 323 16:56:10 -54.157486 0.010703 BFGS: 324 16:56:10 -54.157491 0.013314 BFGS: 325 16:56:11 -54.157504 0.020050 BFGS: 326 16:56:11 -54.157532 0.025139 BFGS: 327 16:56:11 -54.157576 0.023711 BFGS: 328 16:56:11 -54.157618 0.013148 BFGS: 329 16:56:12 -54.157623 0.007324 BFGS: 330 16:56:12 -54.157637 0.013565 BFGS: 331 16:56:12 -54.157646 0.007956 BFGS: 332 16:56:12 -54.157652 0.007417 BFGS: 333 16:56:13 -54.157665 0.007484 BFGS: 334 16:56:13 -54.157685 0.007845 BFGS: 335 16:56:13 -54.157696 0.008346 BFGS: 336 16:56:13 -54.157724 0.018106 BFGS: 337 16:56:13 -54.157723 0.014407 BFGS: 338 16:56:14 -54.157729 0.008733 BFGS: 339 16:56:14 -54.157728 0.007812 BFGS: 340 16:56:14 -54.157731 0.008110 BFGS: 341 16:56:14 -54.157728 0.008289 BFGS: 342 16:56:15 -54.157733 0.008282 BFGS: 343 16:56:15 -54.157732 0.008012 BFGS: 344 16:56:15 -54.157733 0.008001 BFGS: 345 16:56:15 -54.157732 0.008200 BFGS: 346 16:56:16 -54.157734 0.008258 BFGS: 347 16:56:16 -54.157737 0.008205 BFGS: 348 16:56:16 -54.157737 0.008392 BFGS: 349 16:56:16 -54.157739 0.008406 BFGS: 350 16:56:17 -54.157775 0.024828 BFGS: 351 16:56:17 -54.157801 0.017735 BFGS: 352 16:56:17 -54.157878 0.010819 BFGS: 353 16:56:17 -54.157903 0.010715 BFGS: 354 16:56:18 -54.157916 0.011267 BFGS: 355 16:56:18 -54.157922 0.007234 BFGS: 356 16:56:18 -54.157710 0.050311 BFGS: 357 16:56:18 -54.157922 0.007912 BFGS: 358 16:56:19 -54.157924 0.006958 BFGS: 359 16:56:19 -54.157924 0.007410 BFGS: 360 16:56:19 -54.157925 0.007156 BFGS: 361 16:56:19 -54.157925 0.006705 BFGS: 362 16:56:20 -54.157923 0.006643 BFGS: 363 16:56:20 -54.157926 0.006729 BFGS: 364 16:56:20 -54.157926 0.006547 BFGS: 365 16:56:21 -54.157920 0.007202 BFGS: 366 16:56:21 -54.157926 0.007090 BFGS: 367 16:56:21 -54.157926 0.006867 BFGS: 368 16:56:21 -54.157926 0.007498 BFGS: 369 16:56:22 -54.157927 0.007371 BFGS: 370 16:56:22 -54.157930 0.007010 BFGS: 371 16:56:22 -54.157935 0.012443 BFGS: 372 16:56:23 -54.157948 0.019214 BFGS: 373 16:56:23 -54.157970 0.033578 BFGS: 374 16:56:23 -54.158007 0.030935 BFGS: 375 16:56:23 -54.158144 0.023575 BFGS: 376 16:56:24 -54.158227 0.023101 BFGS: 377 16:56:24 -54.158283 0.026471 BFGS: 378 16:56:24 -54.158321 0.019335 BFGS: 379 16:56:25 -54.158333 0.009792 BFGS: 380 16:56:25 -54.158340 0.004736 BFGS: 381 16:56:25 -54.158345 0.007717 BFGS: 382 16:56:25 -54.158360 0.007932 BFGS: 383 16:56:26 -54.158392 0.029958 BFGS: 384 16:56:26 -54.158441 0.023726 BFGS: 385 16:56:26 -54.158525 0.030016 BFGS: 386 16:56:27 -54.158597 0.020474 BFGS: 387 16:56:27 -54.158673 0.027927 BFGS: 388 16:56:27 -54.158707 0.018924 BFGS: 389 16:56:27 -54.158720 0.036777 BFGS: 390 16:56:28 -54.158728 0.008499 BFGS: 391 16:56:28 -54.158730 0.005478 BFGS: 392 16:56:28 -54.158732 0.002127 BFGS: 393 16:56:28 -54.158733 0.002922 BFGS: 394 16:56:29 -54.158734 0.002340 BFGS: 395 16:56:29 -54.158734 0.001735 BFGS: 396 16:56:29 -54.158734 0.001690 BFGS: 397 16:56:29 -54.158734 0.001924 BFGS: 398 16:56:30 -54.158734 0.002112 BFGS: 399 16:56:30 -54.158734 0.002343 BFGS: 400 16:56:30 -54.158734 0.002516 BFGS: 401 16:56:30 -54.158735 0.002668 BFGS: 402 16:56:31 -54.158735 0.002656 BFGS: 403 16:56:31 -54.158736 0.002389 BFGS: 404 16:56:31 -54.158738 0.002019 BFGS: 405 16:56:31 -54.158738 0.001844 BFGS: 406 16:56:31 -54.158739 0.001778 BFGS: 407 16:56:32 -54.158739 0.001773 BFGS: 408 16:56:32 -54.158739 0.001790 BFGS: 409 16:56:32 -54.158739 0.001825 BFGS: 410 16:56:32 -54.158739 0.001854 BFGS: 411 16:56:33 -54.158739 0.001915 BFGS: 412 16:56:33 -54.158739 0.002000 BFGS: 413 16:56:33 -54.158739 0.002159 BFGS: 414 16:56:34 -54.158739 0.002643 BFGS: 415 16:56:34 -54.158739 0.004035 BFGS: 416 16:56:34 -54.158740 0.006273 BFGS: 417 16:56:35 -54.158743 0.009881 BFGS: 418 16:56:35 -54.158748 0.015539 BFGS: 419 16:56:35 -54.158763 0.023850 BFGS: 420 16:56:36 -54.158782 0.028360 BFGS: 421 16:56:36 -54.158803 0.038349 BFGS: 422 16:56:36 -54.158828 0.048445 BFGS: 423 16:56:37 -54.158855 0.057798 BFGS: 424 16:56:37 -54.158885 0.065049 BFGS: 425 16:56:37 -54.158919 0.068221 BFGS: 426 16:56:37 -54.158957 0.065110 BFGS: 427 16:56:38 -54.158994 0.056112 BFGS: 428 16:56:38 -54.159026 0.046725 BFGS: 429 16:56:38 -54.159051 0.038798 BFGS: 430 16:56:39 -54.159074 0.033117 BFGS: 431 16:56:39 -54.159095 0.025376 BFGS: 432 16:56:39 -54.159111 0.032618 BFGS: 433 16:56:40 -54.159134 0.016936 BFGS: 434 16:56:40 -54.159152 0.020403 BFGS: 435 16:56:40 -54.159171 0.022509 BFGS: 436 16:56:41 -54.159188 0.025384 BFGS: 437 16:56:41 -54.159207 0.023865 BFGS: 438 16:56:41 -54.159223 0.027892 BFGS: 439 16:56:41 -54.159240 0.023331 BFGS: 440 16:56:42 -54.159253 0.025976 BFGS: 441 16:56:42 -54.159267 0.018283 BFGS: 442 16:56:42 -54.159278 0.011329 BFGS: 443 16:56:43 -54.159286 0.017499 BFGS: 444 16:56:43 -54.159292 0.005082 BFGS: 445 16:56:43 -54.159294 0.018652 BFGS: 446 16:56:43 -54.159298 0.012478 BFGS: 447 16:56:44 -54.159300 0.004621 BFGS: 448 16:56:44 -54.159300 0.008232 BFGS: 449 16:56:44 -54.159302 0.001619 BFGS: 450 16:56:45 -54.159303 0.003557 BFGS: 451 16:56:45 -54.159304 0.003270 BFGS: 452 16:56:45 -54.159306 0.007068 BFGS: 453 16:56:46 -54.159307 0.005519 BFGS: 454 16:56:46 -54.159307 0.004792 BFGS: 455 16:56:46 -54.159308 0.003937 BFGS: 456 16:56:47 -54.159308 0.000926 BFGS: 457 16:56:47 -54.159308 0.000615 BFGS: 458 16:56:47 -54.159308 0.000701 BFGS: 459 16:56:48 -54.159308 0.000356 BFGS: 460 16:56:48 -54.159308 0.000188 BFGS: 461 16:56:48 -54.159308 0.000179 BFGS: 462 16:56:49 -54.159308 0.000131 BFGS: 463 16:56:49 -54.159308 0.000106 BFGS: 464 16:56:49 -54.159308 0.000068 BFGS: 465 16:56:49 -54.159308 0.000029 BFGS: 466 16:56:50 -54.159308 0.000014 BFGS: 467 16:56:50 -54.159308 0.000013 BFGS: 468 16:56:50 -54.159308 0.000008 BFGS: 469 16:56:51 -54.159308 0.000006 BFGS: 470 16:56:51 -54.159308 0.000002 BFGS: 471 16:56:51 -54.159308 0.000002 BFGS: 472 16:56:52 -54.159308 0.000001 BFGS: 473 16:56:52 -54.159308 0.000001 BFGS: 474 16:56:52 -54.159308 0.000001 BFGS: 475 16:56:53 -54.159308 0.000002 BFGS: 476 16:56:53 -54.159308 0.000000 BFGS: 477 16:56:53 -54.159308 0.000002 BFGS: 478 16:56:53 -54.159308 0.000000 BFGS: 479 16:56:54 -54.159308 0.000000 BFGS: 480 16:56:54 -54.159308 0.000000 BFGS: 481 16:56:54 -54.159308 0.000000 BFGS: 482 16:56:55 -54.159308 0.000002 BFGS: 483 16:56:55 -54.159308 0.000002 BFGS: 484 16:56:55 -54.159308 0.000000 BFGS: 485 16:56:56 -54.159308 0.000002 BFGS: 486 16:56:56 -54.159308 0.000002 BFGS: 487 16:56:56 -54.159308 0.000001 BFGS: 488 16:56:56 -54.159308 0.000000 BFGS: 489 16:56:57 -54.159308 0.000002 BFGS: 490 16:56:57 -54.159308 0.000002 BFGS: 491 16:56:57 -54.159308 0.000002 BFGS: 492 16:56:58 -54.159308 0.000001 BFGS: 493 16:56:58 -54.159308 0.000001 BFGS: 494 16:56:58 -54.159308 0.000001 BFGS: 495 16:56:59 -54.159308 0.000001 BFGS: 496 16:56:59 -54.159308 0.000001 BFGS: 497 16:56:59 -54.159308 0.000000 BFGS: 498 16:56:59 -54.159308 0.000000 BFGS: 499 16:57:00 -54.159308 0.000000 BFGS: 500 16:57:00 -54.159308 0.000000 BFGS: 501 16:57:00 -54.159308 0.000002 BFGS: 502 16:57:01 -54.159308 0.000001 BFGS: 503 16:57:01 -54.159308 0.000000 BFGS: 504 16:57:01 -54.159308 0.000000 BFGS: 505 16:57:02 -54.159308 0.000002 BFGS: 506 16:57:02 -54.159308 0.000001 BFGS: 507 16:57:02 -54.159308 0.000002 BFGS: 508 16:57:03 -54.159308 0.000000 BFGS: 509 16:57:03 -54.159308 0.000002 BFGS: 510 16:57:03 -54.159308 0.000002 BFGS: 511 16:57:04 -54.159308 0.000002 BFGS: 512 16:57:04 -54.159308 0.000002 BFGS: 513 16:57:04 -54.159308 0.000001 BFGS: 514 16:57:04 -54.159308 0.000012 BFGS: 515 16:57:05 -54.159308 0.000002 BFGS: 516 16:57:05 -54.159308 0.000001 BFGS: 517 16:57:05 -54.159308 0.000000 BFGS: 518 16:57:06 -54.159308 0.000000 BFGS: 519 16:57:06 -54.159308 0.000000 BFGS: 520 16:57:06 -54.159308 0.000000 BFGS: 521 16:57:07 -54.159308 0.000000 BFGS: 522 16:57:07 -54.159308 0.000000 BFGS: 523 16:57:07 -54.159308 0.000002 BFGS: 524 16:57:08 -54.159308 0.000000 BFGS: 525 16:57:08 -54.159308 0.000000 BFGS: 526 16:57:08 -54.159308 0.000000 BFGS: 527 16:57:09 -54.159308 0.000000 BFGS: 528 16:57:09 -54.159308 0.000000 BFGS: 529 16:57:09 -54.159308 0.000002 BFGS: 530 16:57:09 -54.159308 0.000002 BFGS: 531 16:57:10 -54.159308 0.000002 BFGS: 532 16:57:10 -54.159308 0.000001 BFGS: 533 16:57:10 -54.159308 0.000001 BFGS: 534 16:57:11 -54.159308 0.000001 BFGS: 535 16:57:11 -54.159308 0.000000 BFGS: 536 16:57:11 -54.159308 0.000000 BFGS: 537 16:57:11 -54.159308 0.000000 BFGS: 538 16:57:12 -54.159308 0.000000 BFGS: 539 16:57:12 -54.159308 0.000000 BFGS: 540 16:57:12 -54.159308 0.000000 Minimization converged after 540 steps. Maximum force component: 5.371375601608031e-09 eV/Angstrom Maximum stress component: 6.252083323196735e-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'] basis = [[0.48385903 0.79385781 0.59791449] [0.51614097 0.20614219 0.40208551] [0.0451712 0.28281089 0.39684378] [0.9548288 0.71718911 0.60315622] [0.57816742 0.69271493 0.42652035] [0.42183258 0.30728507 0.57347965] [0.07718841 0.10634912 0.63854439] [0.92281159 0.89365088 0.36145561] [0.3715071 0.65793533 0.88092232] [0.6284929 0.34206467 0.11907768] [0.05487478 0.28917795 0.06313246] [0.94512522 0.71082205 0.93686754] [0.64764254 0.00243856 0.74150138] [0.35235746 0.99756144 0.25849862] [0.8590737 0.43382637 0.55618036] [0.1409263 0.56617363 0.44381964]] cellpar = Cell([[6.760635005374235, -1.071653357093076, -0.45551390115301316], [0.2395643659955533, 5.966680405635498, 0.42592837004465967], [0.7645168457611443, 0.9391454009432489, 3.3958932460753184]]) forces = [[ 2.42950423e-09 -2.95452379e-10 -3.29725001e-09] [-2.42950423e-09 2.95452379e-10 3.29725001e-09] [-8.15002134e-10 2.71653338e-09 -5.37137560e-09] [ 8.15002134e-10 -2.71653338e-09 5.37137560e-09] [-5.82837250e-10 1.91736893e-09 1.09857995e-09] [ 5.82837250e-10 -1.91736893e-09 -1.09857995e-09] [ 6.37773713e-10 -2.94476453e-09 2.95813079e-09] [-6.37773713e-10 2.94476453e-09 -2.95813079e-09] [-1.02986766e-09 -2.01998473e-10 1.62846032e-09] [ 1.02986766e-09 2.01998473e-10 -1.62846032e-09] [-1.22424481e-10 1.95922699e-10 2.00795136e-09] [ 1.22424481e-10 -1.95922699e-10 -2.00795136e-09] [-3.56184620e-10 2.51797597e-10 -6.51964143e-10] [ 3.56184620e-10 -2.51797597e-10 6.51964143e-10] [-1.17090897e-09 -4.77105287e-10 1.94798337e-10] [ 1.17090897e-09 4.77105287e-10 -1.94798337e-10]] stress = [-3.23145065e-11 -4.23303198e-11 3.87586480e-11 6.25208332e-11 3.01631197e-11 -1.85743582e-11] energy per atom = -3.3791415630380257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0