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 13:51:28 -41.994317 7.9774 BFGS: 1 13:51:28 -44.126987 6.9827 BFGS: 2 13:51:28 -46.274203 9.5139 BFGS: 3 13:51:28 -48.817659 10.7135 BFGS: 4 13:51:28 -50.638853 2.6021 BFGS: 5 13:51:28 -51.262867 2.2257 BFGS: 6 13:51:28 -51.610569 2.0445 BFGS: 7 13:51:28 -52.002703 1.6871 BFGS: 8 13:51:28 -52.273957 1.4323 BFGS: 9 13:51:28 -52.532644 1.4450 BFGS: 10 13:51:28 -52.695266 2.4191 BFGS: 11 13:51:28 -52.928735 1.2270 BFGS: 12 13:51:28 -53.299973 0.7432 BFGS: 13 13:51:28 -53.257528 6.4642 BFGS: 14 13:51:28 -53.556698 1.1660 BFGS: 15 13:51:28 -53.621779 0.4376 BFGS: 16 13:51:28 -53.633080 3.0348 BFGS: 17 13:51:28 -53.685916 0.4159 BFGS: 18 13:51:28 -53.699666 0.3443 BFGS: 19 13:51:28 -53.711011 0.4705 BFGS: 20 13:51:28 -53.716743 0.4849 BFGS: 21 13:51:28 -53.733695 0.4951 BFGS: 22 13:51:28 -53.743871 0.4079 BFGS: 23 13:51:28 -53.764554 0.2176 BFGS: 24 13:51:28 -53.767723 0.6130 BFGS: 25 13:51:28 -53.771410 0.2858 BFGS: 26 13:51:28 -53.774034 0.2404 BFGS: 27 13:51:29 -53.779912 0.4044 BFGS: 28 13:51:29 -53.786661 0.3372 BFGS: 29 13:51:29 -53.800338 0.2929 BFGS: 30 13:51:29 -53.809743 0.2200 BFGS: 31 13:51:29 -53.813662 0.0987 BFGS: 32 13:51:29 -53.814985 0.0940 BFGS: 33 13:51:29 -53.816852 0.1224 BFGS: 34 13:51:29 -53.819335 0.1607 BFGS: 35 13:51:29 -53.821423 0.1164 BFGS: 36 13:51:29 -53.822518 0.0601 BFGS: 37 13:51:29 -53.823237 0.0605 BFGS: 38 13:51:29 -53.824060 0.0881 BFGS: 39 13:51:29 -53.825691 0.1488 BFGS: 40 13:51:29 -53.827880 0.1744 BFGS: 41 13:51:29 -53.830160 0.1453 BFGS: 42 13:51:29 -53.831717 0.0922 BFGS: 43 13:51:29 -53.832323 0.0571 BFGS: 44 13:51:29 -53.832531 0.0666 BFGS: 45 13:51:29 -53.833022 0.0776 BFGS: 46 13:51:29 -53.833720 0.0655 BFGS: 47 13:51:29 -53.834808 0.0601 BFGS: 48 13:51:29 -53.835795 0.0782 BFGS: 49 13:51:29 -53.836714 0.1171 BFGS: 50 13:51:29 -53.837727 0.1546 BFGS: 51 13:51:29 -53.840197 0.3475 BFGS: 52 13:51:29 -53.774374 2.5712 BFGS: 53 13:51:29 -53.836336 1.0817 BFGS: 54 13:51:29 -53.844798 0.2791 BFGS: 55 13:51:29 -53.847062 0.0834 BFGS: 56 13:51:29 -53.852511 0.3043 BFGS: 57 13:51:29 -53.856388 0.5155 BFGS: 58 13:51:29 -53.860323 0.4741 BFGS: 59 13:51:29 -53.864538 0.2863 BFGS: 60 13:51:29 -53.867380 0.1248 BFGS: 61 13:51:29 -53.869205 0.1225 BFGS: 62 13:51:29 -53.871008 0.1434 BFGS: 63 13:51:29 -53.872098 0.1789 BFGS: 64 13:51:29 -53.874150 0.1061 BFGS: 65 13:51:30 -53.877439 0.1235 BFGS: 66 13:51:30 -53.882349 0.1357 BFGS: 67 13:51:30 -53.887203 0.1599 BFGS: 68 13:51:30 -53.890694 0.1766 BFGS: 69 13:51:30 -53.893179 0.1558 BFGS: 70 13:51:30 -53.895027 0.0925 BFGS: 71 13:51:30 -53.896437 0.0861 BFGS: 72 13:51:30 -53.898359 0.1681 BFGS: 73 13:51:30 -53.901782 0.3035 BFGS: 74 13:51:30 -53.906116 0.4013 BFGS: 75 13:51:30 -53.910795 0.4341 BFGS: 76 13:51:30 -53.915810 0.3854 BFGS: 77 13:51:30 -53.920409 0.2521 BFGS: 78 13:51:30 -53.922968 0.0714 BFGS: 79 13:51:30 -53.923616 0.0472 BFGS: 80 13:51:30 -53.924163 0.0559 BFGS: 81 13:51:30 -53.924758 0.0779 BFGS: 82 13:51:30 -53.925655 0.0768 BFGS: 83 13:51:30 -53.926790 0.0786 BFGS: 84 13:51:30 -53.927851 0.0770 BFGS: 85 13:51:30 -53.928505 0.1710 BFGS: 86 13:51:30 -53.929379 0.0743 BFGS: 87 13:51:30 -53.930169 0.0431 BFGS: 88 13:51:30 -53.930807 0.0571 BFGS: 89 13:51:30 -53.931653 0.0683 BFGS: 90 13:51:30 -53.932488 0.1618 BFGS: 91 13:51:30 -53.933835 0.3941 BFGS: 92 13:51:30 -53.933497 0.1226 BFGS: 93 13:51:30 -53.936011 0.1547 BFGS: 94 13:51:30 -53.937073 0.1151 BFGS: 95 13:51:30 -53.938870 0.2664 BFGS: 96 13:51:30 -53.941848 0.3182 BFGS: 97 13:51:30 -53.944422 0.1114 BFGS: 98 13:51:30 -53.946175 0.1020 BFGS: 99 13:51:30 -53.948726 0.1281 BFGS: 100 13:51:31 -53.949718 0.0767 BFGS: 101 13:51:31 -53.951249 0.1332 BFGS: 102 13:51:31 -53.952711 0.1826 BFGS: 103 13:51:31 -53.954126 0.1173 BFGS: 104 13:51:31 -53.955242 0.0828 BFGS: 105 13:51:31 -53.955996 0.0342 BFGS: 106 13:51:31 -53.956312 0.0401 BFGS: 107 13:51:31 -53.956715 0.0825 BFGS: 108 13:51:31 -53.957014 0.0514 BFGS: 109 13:51:31 -53.957725 0.0712 BFGS: 110 13:51:31 -53.958465 0.1632 BFGS: 111 13:51:31 -53.959025 0.0582 BFGS: 112 13:51:31 -53.959303 0.0879 BFGS: 113 13:51:31 -53.959604 0.0992 BFGS: 114 13:51:31 -53.959860 0.0889 BFGS: 115 13:51:31 -53.960993 0.0615 BFGS: 116 13:51:31 -53.961764 0.0378 BFGS: 117 13:51:31 -53.962203 0.0470 BFGS: 118 13:51:31 -53.962420 0.0695 BFGS: 119 13:51:31 -53.962739 0.0821 BFGS: 120 13:51:31 -53.963347 0.1931 BFGS: 121 13:51:31 -53.964154 0.0957 BFGS: 122 13:51:31 -53.965286 0.0716 BFGS: 123 13:51:31 -53.966761 0.0657 BFGS: 124 13:51:31 -53.968633 0.0627 BFGS: 125 13:51:31 -53.970664 0.0640 BFGS: 126 13:51:31 -53.972799 0.0551 BFGS: 127 13:51:31 -53.974396 0.0960 BFGS: 128 13:51:31 -53.975557 0.0372 BFGS: 129 13:51:31 -53.975814 0.2071 BFGS: 130 13:51:31 -53.976115 0.0486 BFGS: 131 13:51:31 -53.976315 0.0351 BFGS: 132 13:51:31 -53.976746 0.0890 BFGS: 133 13:51:32 -53.976943 0.1383 BFGS: 134 13:51:32 -53.977267 0.1246 BFGS: 135 13:51:32 -53.977542 0.0769 BFGS: 136 13:51:32 -53.977728 0.0667 BFGS: 137 13:51:32 -53.977960 0.0601 BFGS: 138 13:51:32 -53.978262 0.0753 BFGS: 139 13:51:32 -53.978853 0.0988 BFGS: 140 13:51:32 -53.979838 0.1219 BFGS: 141 13:51:32 -53.981090 0.0908 BFGS: 142 13:51:32 -53.981970 0.0562 BFGS: 143 13:51:32 -53.982375 0.0450 BFGS: 144 13:51:32 -53.982525 0.0347 BFGS: 145 13:51:32 -53.982571 0.1042 BFGS: 146 13:51:32 -53.982689 0.0432 BFGS: 147 13:51:32 -53.982795 0.0478 BFGS: 148 13:51:32 -53.983081 0.1308 BFGS: 149 13:51:32 -53.983077 0.1115 BFGS: 150 13:51:32 -53.983446 0.0781 BFGS: 151 13:51:32 -53.983909 0.0940 BFGS: 152 13:51:32 -53.984423 0.1977 BFGS: 153 13:51:32 -53.985065 0.1985 BFGS: 154 13:51:32 -53.985800 0.1952 BFGS: 155 13:51:32 -53.986578 0.1806 BFGS: 156 13:51:32 -53.987417 0.1676 BFGS: 157 13:51:32 -53.988311 0.1558 BFGS: 158 13:51:32 -53.989256 0.1461 BFGS: 159 13:51:32 -53.990247 0.1387 BFGS: 160 13:51:32 -53.991274 0.1335 BFGS: 161 13:51:32 -53.992316 0.1290 BFGS: 162 13:51:32 -53.993413 0.1317 BFGS: 163 13:51:32 -53.994485 0.1364 BFGS: 164 13:51:33 -53.995608 0.1440 BFGS: 165 13:51:33 -53.996695 0.1582 BFGS: 166 13:51:33 -53.997823 0.1742 BFGS: 167 13:51:33 -53.998842 0.1944 BFGS: 168 13:51:33 -54.000185 0.2104 BFGS: 169 13:51:33 -54.001479 0.2360 BFGS: 170 13:51:33 -54.003084 0.2580 BFGS: 171 13:51:33 -54.005251 0.2829 BFGS: 172 13:51:33 -54.008165 0.2982 BFGS: 173 13:51:33 -54.011767 0.3166 BFGS: 174 13:51:33 -54.015588 0.3143 BFGS: 175 13:51:33 -54.020000 0.3220 BFGS: 176 13:51:33 -54.023550 0.3178 BFGS: 177 13:51:33 -54.028255 0.3065 BFGS: 178 13:51:33 -54.031817 0.2982 BFGS: 179 13:51:33 -54.036362 0.2644 BFGS: 180 13:51:33 -54.040144 0.2344 BFGS: 181 13:51:33 -54.044625 0.2388 BFGS: 182 13:51:33 -54.047988 0.2275 BFGS: 183 13:51:33 -54.051701 0.4905 BFGS: 184 13:51:33 -54.053421 0.3215 BFGS: 185 13:51:33 -54.056157 0.4064 BFGS: 186 13:51:33 -54.061116 0.3618 BFGS: 187 13:51:33 -54.064386 0.2067 BFGS: 188 13:51:33 -54.067034 0.2030 BFGS: 189 13:51:33 -54.069801 0.3810 BFGS: 190 13:51:33 -54.071075 0.3466 BFGS: 191 13:51:34 -54.073131 0.1488 BFGS: 192 13:51:34 -54.075027 0.1123 BFGS: 193 13:51:34 -54.076680 0.1655 BFGS: 194 13:51:34 -54.078290 0.2126 BFGS: 195 13:51:34 -54.080389 0.3092 BFGS: 196 13:51:34 -54.083673 0.3179 BFGS: 197 13:51:34 -54.087136 0.2773 BFGS: 198 13:51:34 -54.090432 0.2339 BFGS: 199 13:51:34 -54.092965 0.1357 BFGS: 200 13:51:34 -54.094428 0.1475 BFGS: 201 13:51:34 -54.095719 0.1049 BFGS: 202 13:51:34 -54.096428 0.0774 BFGS: 203 13:51:34 -54.096838 0.1806 BFGS: 204 13:51:34 -54.097277 0.0903 BFGS: 205 13:51:34 -54.097857 0.0663 BFGS: 206 13:51:34 -54.098423 0.0724 BFGS: 207 13:51:34 -54.098635 0.0783 BFGS: 208 13:51:34 -54.098759 0.1026 BFGS: 209 13:51:34 -54.098895 0.1103 BFGS: 210 13:51:34 -54.099180 0.1280 BFGS: 211 13:51:34 -54.099790 0.1438 BFGS: 212 13:51:34 -54.101055 0.1816 BFGS: 213 13:51:34 -54.103093 0.2186 BFGS: 214 13:51:34 -54.105326 0.1857 BFGS: 215 13:51:34 -54.108399 0.0818 BFGS: 216 13:51:34 -54.110277 0.2021 BFGS: 217 13:51:34 -54.111867 0.1245 BFGS: 218 13:51:35 -54.114146 0.1289 BFGS: 219 13:51:35 -54.115901 0.1934 BFGS: 220 13:51:35 -54.117027 0.0945 BFGS: 221 13:51:35 -54.117529 0.2459 BFGS: 222 13:51:35 -54.117989 0.0805 BFGS: 223 13:51:35 -54.118179 0.0634 BFGS: 224 13:51:35 -54.118321 0.0931 BFGS: 225 13:51:35 -54.118469 0.0833 BFGS: 226 13:51:35 -54.118721 0.0870 BFGS: 227 13:51:35 -54.119271 0.0525 BFGS: 228 13:51:35 -54.119386 0.0636 BFGS: 229 13:51:35 -54.119547 0.0622 BFGS: 230 13:51:35 -54.119956 0.0714 BFGS: 231 13:51:35 -54.120827 0.0687 BFGS: 232 13:51:35 -54.122172 0.1263 BFGS: 233 13:51:35 -54.123459 0.1948 BFGS: 234 13:51:35 -54.124797 0.3559 BFGS: 235 13:51:35 -54.126327 0.3460 BFGS: 236 13:51:35 -54.128232 0.2824 BFGS: 237 13:51:35 -54.130173 0.1862 BFGS: 238 13:51:35 -54.131882 0.1083 BFGS: 239 13:51:35 -54.133111 0.0757 BFGS: 240 13:51:35 -54.133771 0.0616 BFGS: 241 13:51:35 -54.133880 0.0434 BFGS: 242 13:51:35 -54.133932 0.0231 BFGS: 243 13:51:35 -54.133944 0.0308 BFGS: 244 13:51:36 -54.133955 0.0211 BFGS: 245 13:51:36 -54.133969 0.0262 BFGS: 246 13:51:36 -54.133982 0.0424 BFGS: 247 13:51:36 -54.134022 0.0725 BFGS: 248 13:51:36 -54.134097 0.1062 BFGS: 249 13:51:36 -54.134273 0.1493 BFGS: 250 13:51:36 -54.134623 0.1872 BFGS: 251 13:51:36 -54.135254 0.1875 BFGS: 252 13:51:36 -54.135987 0.1378 BFGS: 253 13:51:36 -54.136592 0.0586 BFGS: 254 13:51:36 -54.136828 0.0182 BFGS: 255 13:51:36 -54.136875 0.0205 BFGS: 256 13:51:36 -54.136888 0.0202 BFGS: 257 13:51:36 -54.136893 0.0194 BFGS: 258 13:51:36 -54.136899 0.0182 BFGS: 259 13:51:36 -54.136907 0.0305 BFGS: 260 13:51:36 -54.136921 0.0424 BFGS: 261 13:51:36 -54.136953 0.0650 BFGS: 262 13:51:36 -54.137032 0.0940 BFGS: 263 13:51:36 -54.137221 0.1395 BFGS: 264 13:51:36 -54.137553 0.1825 BFGS: 265 13:51:36 -54.137977 0.2156 BFGS: 266 13:51:36 -54.138498 0.2393 BFGS: 267 13:51:36 -54.139113 0.2409 BFGS: 268 13:51:36 -54.139845 0.2944 BFGS: 269 13:51:37 -54.140556 0.2159 BFGS: 270 13:51:37 -54.141283 0.3224 BFGS: 271 13:51:37 -54.142121 0.2307 BFGS: 272 13:51:37 -54.142648 0.2014 BFGS: 273 13:51:37 -54.143224 0.0997 BFGS: 274 13:51:37 -54.143496 0.1534 BFGS: 275 13:51:37 -54.143845 0.0774 BFGS: 276 13:51:37 -54.144071 0.1471 BFGS: 277 13:51:37 -54.144360 0.0727 BFGS: 278 13:51:37 -54.144526 0.0288 BFGS: 279 13:51:37 -54.144606 0.0794 BFGS: 280 13:51:37 -54.144702 0.0293 BFGS: 281 13:51:37 -54.144751 0.0510 BFGS: 282 13:51:37 -54.144775 0.0427 BFGS: 283 13:51:37 -54.144799 0.0318 BFGS: 284 13:51:37 -54.144820 0.0299 BFGS: 285 13:51:37 -54.144842 0.0381 BFGS: 286 13:51:37 -54.144865 0.0436 BFGS: 287 13:51:37 -54.144904 0.0509 BFGS: 288 13:51:37 -54.144997 0.0574 BFGS: 289 13:51:37 -54.145203 0.0610 BFGS: 290 13:51:37 -54.145497 0.0551 BFGS: 291 13:51:37 -54.146042 0.0733 BFGS: 292 13:51:37 -54.146466 0.0675 BFGS: 293 13:51:38 -54.147185 0.0898 BFGS: 294 13:51:38 -54.147867 0.0997 BFGS: 295 13:51:38 -54.148659 0.1102 BFGS: 296 13:51:38 -54.149516 0.1227 BFGS: 297 13:51:38 -54.150439 0.1274 BFGS: 298 13:51:38 -54.151376 0.1324 BFGS: 299 13:51:38 -54.152342 0.1370 BFGS: 300 13:51:38 -54.153211 0.1225 BFGS: 301 13:51:38 -54.154093 0.1316 BFGS: 302 13:51:38 -54.155023 0.0943 BFGS: 303 13:51:38 -54.155739 0.0929 BFGS: 304 13:51:38 -54.156426 0.0565 BFGS: 305 13:51:38 -54.156871 0.0311 BFGS: 306 13:51:38 -54.157180 0.0693 BFGS: 307 13:51:38 -54.157321 0.0472 BFGS: 308 13:51:38 -54.157381 0.0129 BFGS: 309 13:51:38 -54.157417 0.0516 BFGS: 310 13:51:38 -54.157435 0.0367 BFGS: 311 13:51:38 -54.157444 0.0308 BFGS: 312 13:51:38 -54.157452 0.0227 BFGS: 313 13:51:38 -54.157459 0.0079 BFGS: 314 13:51:38 -54.157466 0.0081 BFGS: 315 13:51:39 -54.157470 0.0087 BFGS: 316 13:51:39 -54.157476 0.0085 BFGS: 317 13:51:39 -54.157479 0.0104 BFGS: 318 13:51:39 -54.157481 0.0117 BFGS: 319 13:51:39 -54.157481 0.0115 BFGS: 320 13:51:39 -54.157482 0.0114 BFGS: 321 13:51:39 -54.157482 0.0112 BFGS: 322 13:51:39 -54.157484 0.0110 BFGS: 323 13:51:39 -54.157486 0.0107 BFGS: 324 13:51:39 -54.157491 0.0133 BFGS: 325 13:51:39 -54.157504 0.0200 BFGS: 326 13:51:39 -54.157532 0.0251 BFGS: 327 13:51:39 -54.157576 0.0237 BFGS: 328 13:51:39 -54.157618 0.0131 BFGS: 329 13:51:39 -54.157623 0.0073 BFGS: 330 13:51:39 -54.157637 0.0136 BFGS: 331 13:51:39 -54.157646 0.0080 BFGS: 332 13:51:39 -54.157652 0.0074 BFGS: 333 13:51:39 -54.157665 0.0075 BFGS: 334 13:51:39 -54.157685 0.0078 BFGS: 335 13:51:39 -54.157696 0.0083 BFGS: 336 13:51:39 -54.157724 0.0181 BFGS: 337 13:51:40 -54.157723 0.0144 BFGS: 338 13:51:40 -54.157729 0.0087 BFGS: 339 13:51:40 -54.157728 0.0078 BFGS: 340 13:51:40 -54.157731 0.0081 BFGS: 341 13:51:40 -54.157728 0.0083 BFGS: 342 13:51:40 -54.157733 0.0083 BFGS: 343 13:51:40 -54.157732 0.0080 BFGS: 344 13:51:40 -54.157733 0.0080 BFGS: 345 13:51:40 -54.157732 0.0082 BFGS: 346 13:51:40 -54.157734 0.0083 BFGS: 347 13:51:40 -54.157737 0.0082 BFGS: 348 13:51:40 -54.157737 0.0084 BFGS: 349 13:51:40 -54.157739 0.0084 BFGS: 350 13:51:40 -54.157775 0.0248 BFGS: 351 13:51:40 -54.157801 0.0177 BFGS: 352 13:51:40 -54.157878 0.0108 BFGS: 353 13:51:40 -54.157903 0.0107 BFGS: 354 13:51:40 -54.157916 0.0113 BFGS: 355 13:51:40 -54.157922 0.0072 BFGS: 356 13:51:40 -54.157710 0.0503 BFGS: 357 13:51:40 -54.157922 0.0079 BFGS: 358 13:51:41 -54.157924 0.0070 BFGS: 359 13:51:41 -54.157924 0.0074 BFGS: 360 13:51:41 -54.157925 0.0072 BFGS: 361 13:51:41 -54.157925 0.0067 BFGS: 362 13:51:41 -54.157923 0.0066 BFGS: 363 13:51:41 -54.157926 0.0067 BFGS: 364 13:51:41 -54.157926 0.0065 BFGS: 365 13:51:41 -54.157920 0.0072 BFGS: 366 13:51:41 -54.157926 0.0071 BFGS: 367 13:51:41 -54.157926 0.0069 BFGS: 368 13:51:41 -54.157926 0.0075 BFGS: 369 13:51:41 -54.157927 0.0074 BFGS: 370 13:51:41 -54.157930 0.0070 BFGS: 371 13:51:41 -54.157935 0.0124 BFGS: 372 13:51:41 -54.157948 0.0192 BFGS: 373 13:51:41 -54.157970 0.0336 BFGS: 374 13:51:41 -54.158007 0.0309 BFGS: 375 13:51:41 -54.158144 0.0236 BFGS: 376 13:51:41 -54.158227 0.0231 BFGS: 377 13:51:41 -54.158283 0.0265 BFGS: 378 13:51:41 -54.158321 0.0193 BFGS: 379 13:51:41 -54.158333 0.0098 BFGS: 380 13:51:42 -54.158340 0.0047 BFGS: 381 13:51:42 -54.158345 0.0077 BFGS: 382 13:51:42 -54.158360 0.0079 BFGS: 383 13:51:42 -54.158392 0.0300 BFGS: 384 13:51:42 -54.158441 0.0237 BFGS: 385 13:51:42 -54.158525 0.0300 BFGS: 386 13:51:42 -54.158597 0.0205 BFGS: 387 13:51:42 -54.158673 0.0279 BFGS: 388 13:51:42 -54.158707 0.0189 BFGS: 389 13:51:42 -54.158720 0.0368 BFGS: 390 13:51:42 -54.158728 0.0085 BFGS: 391 13:51:42 -54.158730 0.0055 BFGS: 392 13:51:42 -54.158732 0.0021 BFGS: 393 13:51:42 -54.158733 0.0029 BFGS: 394 13:51:42 -54.158734 0.0023 BFGS: 395 13:51:42 -54.158734 0.0017 BFGS: 396 13:51:42 -54.158734 0.0017 BFGS: 397 13:51:42 -54.158734 0.0019 BFGS: 398 13:51:42 -54.158734 0.0021 BFGS: 399 13:51:43 -54.158734 0.0023 BFGS: 400 13:51:43 -54.158734 0.0025 BFGS: 401 13:51:43 -54.158735 0.0027 BFGS: 402 13:51:43 -54.158735 0.0027 BFGS: 403 13:51:43 -54.158736 0.0024 BFGS: 404 13:51:43 -54.158738 0.0020 BFGS: 405 13:51:43 -54.158738 0.0018 BFGS: 406 13:51:43 -54.158739 0.0018 BFGS: 407 13:51:43 -54.158739 0.0018 BFGS: 408 13:51:43 -54.158739 0.0018 BFGS: 409 13:51:43 -54.158739 0.0018 BFGS: 410 13:51:43 -54.158739 0.0019 BFGS: 411 13:51:43 -54.158739 0.0019 BFGS: 412 13:51:43 -54.158739 0.0020 BFGS: 413 13:51:43 -54.158739 0.0022 BFGS: 414 13:51:43 -54.158739 0.0026 BFGS: 415 13:51:43 -54.158739 0.0040 BFGS: 416 13:51:43 -54.158740 0.0063 BFGS: 417 13:51:43 -54.158743 0.0099 BFGS: 418 13:51:43 -54.158748 0.0155 BFGS: 419 13:51:44 -54.158763 0.0238 BFGS: 420 13:51:44 -54.158782 0.0284 BFGS: 421 13:51:44 -54.158803 0.0383 BFGS: 422 13:51:44 -54.158828 0.0484 BFGS: 423 13:51:44 -54.158855 0.0578 BFGS: 424 13:51:44 -54.158885 0.0650 BFGS: 425 13:51:44 -54.158919 0.0682 BFGS: 426 13:51:44 -54.158957 0.0651 BFGS: 427 13:51:44 -54.158994 0.0561 BFGS: 428 13:51:44 -54.159026 0.0467 BFGS: 429 13:51:44 -54.159051 0.0388 BFGS: 430 13:51:44 -54.159074 0.0331 BFGS: 431 13:51:44 -54.159095 0.0254 BFGS: 432 13:51:44 -54.159111 0.0326 BFGS: 433 13:51:44 -54.159134 0.0169 BFGS: 434 13:51:44 -54.159152 0.0204 BFGS: 435 13:51:44 -54.159171 0.0225 BFGS: 436 13:51:44 -54.159188 0.0254 BFGS: 437 13:51:44 -54.159207 0.0239 BFGS: 438 13:51:44 -54.159223 0.0279 BFGS: 439 13:51:44 -54.159240 0.0233 BFGS: 440 13:51:44 -54.159253 0.0260 BFGS: 441 13:51:45 -54.159267 0.0183 BFGS: 442 13:51:45 -54.159278 0.0113 BFGS: 443 13:51:45 -54.159286 0.0175 BFGS: 444 13:51:45 -54.159292 0.0051 BFGS: 445 13:51:45 -54.159294 0.0187 BFGS: 446 13:51:45 -54.159298 0.0125 BFGS: 447 13:51:45 -54.159300 0.0046 BFGS: 448 13:51:45 -54.159300 0.0082 BFGS: 449 13:51:45 -54.159302 0.0016 BFGS: 450 13:51:45 -54.159303 0.0036 BFGS: 451 13:51:45 -54.159304 0.0033 BFGS: 452 13:51:45 -54.159306 0.0071 BFGS: 453 13:51:46 -54.159307 0.0055 BFGS: 454 13:51:46 -54.159307 0.0048 BFGS: 455 13:51:46 -54.159308 0.0039 BFGS: 456 13:51:46 -54.159308 0.0009 BFGS: 457 13:51:46 -54.159308 0.0006 BFGS: 458 13:51:46 -54.159308 0.0007 BFGS: 459 13:51:46 -54.159308 0.0004 BFGS: 460 13:51:46 -54.159308 0.0002 BFGS: 461 13:51:46 -54.159308 0.0002 BFGS: 462 13:51:46 -54.159308 0.0001 BFGS: 463 13:51:47 -54.159308 0.0001 BFGS: 464 13:51:47 -54.159308 0.0001 BFGS: 465 13:51:47 -54.159308 0.0000 BFGS: 466 13:51:47 -54.159308 0.0000 BFGS: 467 13:51:47 -54.159308 0.0000 BFGS: 468 13:51:47 -54.159308 0.0000 BFGS: 469 13:51:47 -54.159308 0.0000 BFGS: 470 13:51:47 -54.159308 0.0000 BFGS: 471 13:51:47 -54.159308 0.0000 BFGS: 472 13:51:47 -54.159308 0.0000 BFGS: 473 13:51:47 -54.159308 0.0000 BFGS: 474 13:51:48 -54.159308 0.0000 BFGS: 475 13:51:48 -54.159308 0.0000 BFGS: 476 13:51:48 -54.159308 0.0000 BFGS: 477 13:51:48 -54.159308 0.0000 BFGS: 478 13:51:48 -54.159308 0.0000 BFGS: 479 13:51:48 -54.159308 0.0000 BFGS: 480 13:51:48 -54.159308 0.0000 BFGS: 481 13:51:48 -54.159308 0.0000 BFGS: 482 13:51:48 -54.159308 0.0000 BFGS: 483 13:51:48 -54.159308 0.0000 BFGS: 484 13:51:49 -54.159308 0.0000 BFGS: 485 13:51:49 -54.159308 0.0000 BFGS: 486 13:51:49 -54.159308 0.0000 BFGS: 487 13:51:49 -54.159308 0.0000 BFGS: 488 13:51:49 -54.159308 0.0000 BFGS: 489 13:51:49 -54.159308 0.0000 BFGS: 490 13:51:49 -54.159308 0.0000 BFGS: 491 13:51:49 -54.159308 0.0000 BFGS: 492 13:51:49 -54.159308 0.0000 BFGS: 493 13:51:49 -54.159308 0.0000 BFGS: 494 13:51:49 -54.159308 0.0000 BFGS: 495 13:51:49 -54.159308 0.0000 BFGS: 496 13:51:49 -54.159308 0.0000 BFGS: 497 13:51:49 -54.159308 0.0000 BFGS: 498 13:51:49 -54.159308 0.0000 BFGS: 499 13:51:49 -54.159308 0.0000 BFGS: 500 13:51:49 -54.159308 0.0000 BFGS: 501 13:51:49 -54.159308 0.0000 BFGS: 502 13:51:49 -54.159308 0.0000 BFGS: 503 13:51:49 -54.159308 0.0000 BFGS: 504 13:51:50 -54.159308 0.0000 BFGS: 505 13:51:50 -54.159308 0.0000 BFGS: 506 13:51:50 -54.159308 0.0000 BFGS: 507 13:51:50 -54.159308 0.0000 BFGS: 508 13:51:50 -54.159308 0.0000 BFGS: 509 13:51:50 -54.159308 0.0000 BFGS: 510 13:51:50 -54.159308 0.0000 BFGS: 511 13:51:50 -54.159308 0.0000 BFGS: 512 13:51:50 -54.159308 0.0000 BFGS: 513 13:51:50 -54.159308 0.0000 BFGS: 514 13:51:50 -54.159308 0.0000 BFGS: 515 13:51:50 -54.159308 0.0000 BFGS: 516 13:51:50 -54.159308 0.0000 BFGS: 517 13:51:50 -54.159308 0.0000 BFGS: 518 13:51:50 -54.159308 0.0000 BFGS: 519 13:51:50 -54.159308 0.0000 BFGS: 520 13:51:50 -54.159308 0.0000 BFGS: 521 13:51:50 -54.159308 0.0000 BFGS: 522 13:51:50 -54.159308 0.0000 BFGS: 523 13:51:50 -54.159308 0.0000 BFGS: 524 13:51:50 -54.159308 0.0000 BFGS: 525 13:51:51 -54.159308 0.0000 BFGS: 526 13:51:51 -54.159308 0.0000 BFGS: 527 13:51:51 -54.159308 0.0000 BFGS: 528 13:51:51 -54.159308 0.0000 BFGS: 529 13:51:51 -54.159308 0.0000 BFGS: 530 13:51:51 -54.159308 0.0000 BFGS: 531 13:51:51 -54.159308 0.0000 BFGS: 532 13:51:51 -54.159308 0.0000 BFGS: 533 13:51:51 -54.159308 0.0000 BFGS: 534 13:51:51 -54.159308 0.0000 BFGS: 535 13:51:51 -54.159308 0.0000 BFGS: 536 13:51:51 -54.159308 0.0000 BFGS: 537 13:51:51 -54.159308 0.0000 BFGS: 538 13:51:51 -54.159308 0.0000 BFGS: 539 13:51:51 -54.159308 0.0000 BFGS: 540 13:51:51 -54.159308 0.0000 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