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 16:18:03 -111.355600 5.879964 BFGS: 1 16:18:04 -113.194414 7.380435 BFGS: 2 16:18:04 -110.490346 21.392775 BFGS: 3 16:18:04 -113.996107 2.469561 BFGS: 4 16:18:04 -114.181599 1.517762 BFGS: 5 16:18:04 -114.265447 0.545345 BFGS: 6 16:18:04 -114.272335 0.125963 BFGS: 7 16:18:04 -114.273329 0.134950 BFGS: 8 16:18:04 -114.273643 0.118051 BFGS: 9 16:18:04 -114.274324 0.047237 BFGS: 10 16:18:04 -114.274787 0.048487 BFGS: 11 16:18:04 -114.275948 0.126092 BFGS: 12 16:18:04 -114.277778 0.201901 BFGS: 13 16:18:04 -114.280700 0.226254 BFGS: 14 16:18:04 -114.283348 0.164573 BFGS: 15 16:18:05 -114.284703 0.057405 BFGS: 16 16:18:05 -114.285399 0.053077 BFGS: 17 16:18:05 -114.286383 0.113778 BFGS: 18 16:18:05 -114.288574 0.198782 BFGS: 19 16:18:05 -114.294402 0.353878 BFGS: 20 16:18:06 -114.300863 0.429010 BFGS: 21 16:18:06 -114.307615 0.462881 BFGS: 22 16:18:06 -114.314252 0.466200 BFGS: 23 16:18:06 -114.320499 0.450986 BFGS: 24 16:18:06 -114.326271 0.420663 BFGS: 25 16:18:06 -114.331653 0.378046 BFGS: 26 16:18:07 -114.336770 0.328247 BFGS: 27 16:18:07 -114.341544 0.288156 BFGS: 28 16:18:07 -114.345741 0.317975 BFGS: 29 16:18:08 -114.349856 0.293440 BFGS: 30 16:18:08 -114.355141 0.262911 BFGS: 31 16:18:08 -114.361885 0.268433 BFGS: 32 16:18:08 -114.370119 0.268337 BFGS: 33 16:18:08 -114.379279 0.264366 BFGS: 34 16:18:09 -114.390023 0.255702 BFGS: 35 16:18:09 -114.400092 0.247477 BFGS: 36 16:18:10 -114.413306 0.230819 BFGS: 37 16:18:10 -114.424196 0.219155 BFGS: 38 16:18:10 -114.436969 0.255256 BFGS: 39 16:18:10 -114.449534 0.282391 BFGS: 40 16:18:11 -114.462698 0.319919 BFGS: 41 16:18:11 -114.475792 0.344074 BFGS: 42 16:18:11 -114.488938 0.367944 BFGS: 43 16:18:12 -114.501405 0.399207 BFGS: 44 16:18:12 -114.512778 0.406864 BFGS: 45 16:18:12 -114.523089 0.395639 BFGS: 46 16:18:13 -114.532203 0.368281 BFGS: 47 16:18:13 -114.539225 0.292966 BFGS: 48 16:18:13 -114.543985 0.211817 BFGS: 49 16:18:14 -114.546128 0.155110 BFGS: 50 16:18:14 -114.549574 0.204068 BFGS: 51 16:18:14 -114.552585 0.200723 BFGS: 52 16:18:15 -114.556016 0.249953 BFGS: 53 16:18:15 -114.559565 0.293469 BFGS: 54 16:18:15 -114.563799 0.337866 BFGS: 55 16:18:16 -114.570016 0.523658 BFGS: 56 16:18:16 -114.579352 0.514073 BFGS: 57 16:18:16 -114.585914 0.416401 BFGS: 58 16:18:16 -114.592265 0.219949 BFGS: 59 16:18:17 -114.593732 0.365557 BFGS: 60 16:18:17 -114.596435 0.183640 BFGS: 61 16:18:17 -114.597600 0.151937 BFGS: 62 16:18:18 -114.599862 0.091823 BFGS: 63 16:18:18 -114.600498 0.090832 BFGS: 64 16:18:18 -114.601503 0.123958 BFGS: 65 16:18:18 -114.603940 0.196113 BFGS: 66 16:18:19 -114.607246 0.241110 BFGS: 67 16:18:19 -114.611648 0.327448 BFGS: 68 16:18:19 -114.613847 0.286721 BFGS: 69 16:18:20 -114.616373 0.197011 BFGS: 70 16:18:20 -114.618128 0.139090 BFGS: 71 16:18:20 -114.619322 0.129929 BFGS: 72 16:18:20 -114.621437 0.189367 BFGS: 73 16:18:21 -114.622649 0.085955 BFGS: 74 16:18:21 -114.622997 0.045423 BFGS: 75 16:18:21 -114.623284 0.034775 BFGS: 76 16:18:21 -114.623927 0.044726 BFGS: 77 16:18:22 -114.625029 0.090085 BFGS: 78 16:18:22 -114.627194 0.161354 BFGS: 79 16:18:22 -114.629426 0.221783 BFGS: 80 16:18:22 -114.631915 0.252865 BFGS: 81 16:18:23 -114.634500 0.275414 BFGS: 82 16:18:23 -114.637329 0.309203 BFGS: 83 16:18:23 -114.640365 0.327013 BFGS: 84 16:18:24 -114.643511 0.337951 BFGS: 85 16:18:24 -114.646832 0.343428 BFGS: 86 16:18:24 -114.650076 0.333385 BFGS: 87 16:18:24 -114.653421 0.318474 BFGS: 88 16:18:25 -114.656887 0.289206 BFGS: 89 16:18:25 -114.660163 0.222571 BFGS: 90 16:18:25 -114.662788 0.113869 BFGS: 91 16:18:26 -114.664123 0.040167 BFGS: 92 16:18:26 -114.664325 0.038722 BFGS: 93 16:18:26 -114.664455 0.038472 BFGS: 94 16:18:26 -114.664890 0.067278 BFGS: 95 16:18:27 -114.665753 0.108837 BFGS: 96 16:18:27 -114.667584 0.161210 BFGS: 97 16:18:27 -114.670800 0.210508 BFGS: 98 16:18:28 -114.673874 0.229137 BFGS: 99 16:18:28 -114.676744 0.235595 BFGS: 100 16:18:29 -114.679658 0.232769 BFGS: 101 16:18:29 -114.682314 0.229373 BFGS: 102 16:18:29 -114.685009 0.230473 BFGS: 103 16:18:30 -114.687515 0.218458 BFGS: 104 16:18:30 -114.689963 0.225122 BFGS: 105 16:18:30 -114.692268 0.218099 BFGS: 106 16:18:31 -114.694463 0.215922 BFGS: 107 16:18:31 -114.696513 0.207508 BFGS: 108 16:18:32 -114.698418 0.198796 BFGS: 109 16:18:32 -114.700152 0.185427 BFGS: 110 16:18:32 -114.701695 0.168354 BFGS: 111 16:18:33 -114.703007 0.144672 BFGS: 112 16:18:33 -114.704038 0.111329 BFGS: 113 16:18:33 -114.704681 0.061929 BFGS: 114 16:18:33 -114.704847 0.038516 BFGS: 115 16:18:34 -114.704936 0.040640 BFGS: 116 16:18:34 -114.705223 0.059722 BFGS: 117 16:18:34 -114.705510 0.079336 BFGS: 118 16:18:35 -114.706266 0.122813 BFGS: 119 16:18:35 -114.707668 0.154094 BFGS: 120 16:18:35 -114.710012 0.187784 BFGS: 121 16:18:36 -114.712905 0.211295 BFGS: 122 16:18:36 -114.715553 0.220156 BFGS: 123 16:18:37 -114.717980 0.222913 BFGS: 124 16:18:37 -114.720317 0.220954 BFGS: 125 16:18:37 -114.722577 0.216366 BFGS: 126 16:18:37 -114.724775 0.209481 BFGS: 127 16:18:38 -114.726905 0.200939 BFGS: 128 16:18:38 -114.728907 0.193712 BFGS: 129 16:18:39 -114.731308 0.171085 BFGS: 130 16:18:39 -114.733148 0.160441 BFGS: 131 16:18:39 -114.734941 0.144442 BFGS: 132 16:18:40 -114.736579 0.130331 BFGS: 133 16:18:41 -114.738116 0.116906 BFGS: 134 16:18:41 -114.739518 0.104383 BFGS: 135 16:18:42 -114.740794 0.091540 BFGS: 136 16:18:42 -114.741927 0.078215 BFGS: 137 16:18:42 -114.742916 0.064572 BFGS: 138 16:18:43 -114.743748 0.050473 BFGS: 139 16:18:43 -114.744421 0.044040 BFGS: 140 16:18:43 -114.744920 0.040907 BFGS: 141 16:18:44 -114.745131 0.053218 BFGS: 142 16:18:44 -114.745160 0.044032 BFGS: 143 16:18:45 -114.745160 0.041615 BFGS: 144 16:18:45 -114.745180 0.039256 BFGS: 145 16:18:45 -114.745214 0.040415 BFGS: 146 16:18:46 -114.745254 0.046051 BFGS: 147 16:18:46 -114.745293 0.050551 BFGS: 148 16:18:46 -114.745335 0.054657 BFGS: 149 16:18:47 -114.745362 0.050981 BFGS: 150 16:18:47 -114.745371 0.044635 BFGS: 151 16:18:48 -114.745375 0.037271 BFGS: 152 16:18:48 -114.745380 0.035594 BFGS: 153 16:18:49 -114.745392 0.040378 BFGS: 154 16:18:49 -114.745417 0.047161 BFGS: 155 16:18:50 -114.745473 0.057726 BFGS: 156 16:18:50 -114.745607 0.073072 BFGS: 157 16:18:51 -114.745932 0.096574 BFGS: 158 16:18:51 -114.746404 0.114875 BFGS: 159 16:18:51 -114.746998 0.128181 BFGS: 160 16:18:51 -114.747692 0.137888 BFGS: 161 16:18:52 -114.748465 0.145010 BFGS: 162 16:18:52 -114.749285 0.149781 BFGS: 163 16:18:52 -114.750077 0.153319 BFGS: 164 16:18:52 -114.750886 0.155288 BFGS: 165 16:18:53 -114.751693 0.156158 BFGS: 166 16:18:53 -114.752493 0.156309 BFGS: 167 16:18:53 -114.753284 0.155770 BFGS: 168 16:18:54 -114.754064 0.154753 BFGS: 169 16:18:54 -114.754830 0.153287 BFGS: 170 16:18:55 -114.755582 0.151534 BFGS: 171 16:18:55 -114.756318 0.149482 BFGS: 172 16:18:56 -114.757037 0.147288 BFGS: 173 16:18:56 -114.757739 0.144809 BFGS: 174 16:18:56 -114.758435 0.142964 BFGS: 175 16:18:57 -114.759103 0.139789 BFGS: 176 16:18:57 -114.759765 0.137298 BFGS: 177 16:18:58 -114.760398 0.134206 BFGS: 178 16:18:58 -114.761010 0.131976 BFGS: 179 16:18:58 -114.761605 0.128745 BFGS: 180 16:18:58 -114.762188 0.126396 BFGS: 181 16:18:59 -114.762759 0.123365 BFGS: 182 16:18:59 -114.763308 0.121428 BFGS: 183 16:19:00 -114.763839 0.119496 BFGS: 184 16:19:00 -114.764357 0.117300 BFGS: 185 16:19:01 -114.764860 0.115252 BFGS: 186 16:19:01 -114.765350 0.113160 BFGS: 187 16:19:02 -114.765828 0.111132 BFGS: 188 16:19:02 -114.766293 0.109220 BFGS: 189 16:19:02 -114.766747 0.107292 BFGS: 190 16:19:03 -114.767191 0.105592 BFGS: 191 16:19:03 -114.767624 0.103801 BFGS: 192 16:19:04 -114.768048 0.102335 BFGS: 193 16:19:04 -114.768465 0.100697 BFGS: 194 16:19:05 -114.768873 0.099460 BFGS: 195 16:19:05 -114.769274 0.097995 BFGS: 196 16:19:06 -114.769669 0.096937 BFGS: 197 16:19:06 -114.770059 0.095679 BFGS: 198 16:19:06 -114.770444 0.094722 BFGS: 199 16:19:07 -114.770824 0.093694 BFGS: 200 16:19:07 -114.771202 0.092783 BFGS: 201 16:19:08 -114.771576 0.091994 BFGS: 202 16:19:08 -114.771949 0.091080 BFGS: 203 16:19:09 -114.772317 0.090557 BFGS: 204 16:19:09 -114.772687 0.089549 BFGS: 205 16:19:10 -114.773053 0.089384 BFGS: 206 16:19:10 -114.773423 0.088136 BFGS: 207 16:19:10 -114.773785 0.088487 BFGS: 208 16:19:11 -114.774157 0.086939 BFGS: 209 16:19:11 -114.774518 0.087714 BFGS: 210 16:19:12 -114.774891 0.086253 BFGS: 211 16:19:12 -114.775255 0.086896 BFGS: 212 16:19:12 -114.775629 0.085834 BFGS: 213 16:19:13 -114.775999 0.086175 BFGS: 214 16:19:13 -114.776375 0.085403 BFGS: 215 16:19:13 -114.776750 0.085559 BFGS: 216 16:19:14 -114.777130 0.084935 BFGS: 217 16:19:14 -114.777512 0.084960 BFGS: 218 16:19:14 -114.777897 0.084429 BFGS: 219 16:19:15 -114.778286 0.084300 BFGS: 220 16:19:15 -114.778678 0.083819 BFGS: 221 16:19:15 -114.779074 0.083559 BFGS: 222 16:19:16 -114.779473 0.086102 BFGS: 223 16:19:16 -114.779876 0.086427 BFGS: 224 16:19:17 -114.780283 0.088873 BFGS: 225 16:19:17 -114.780695 0.089444 BFGS: 226 16:19:18 -114.781109 0.091691 BFGS: 227 16:19:18 -114.781530 0.092358 BFGS: 228 16:19:18 -114.781952 0.094507 BFGS: 229 16:19:19 -114.782381 0.095139 BFGS: 230 16:19:19 -114.782812 0.097247 BFGS: 231 16:19:19 -114.783249 0.097697 BFGS: 232 16:19:19 -114.783688 0.099827 BFGS: 233 16:19:20 -114.784139 0.099919 BFGS: 234 16:19:20 -114.784534 0.101980 BFGS: 235 16:19:20 -114.785009 0.094572 BFGS: 236 16:19:21 -114.785420 0.096973 BFGS: 237 16:19:21 -114.785844 0.096069 BFGS: 238 16:19:21 -114.786254 0.096714 BFGS: 239 16:19:22 -114.786663 0.096188 BFGS: 240 16:19:22 -114.787064 0.096026 BFGS: 241 16:19:22 -114.787458 0.095067 BFGS: 242 16:19:22 -114.787843 0.094278 BFGS: 243 16:19:23 -114.788221 0.092558 BFGS: 244 16:19:23 -114.788573 0.099161 BFGS: 245 16:19:24 -114.788915 0.087378 BFGS: 246 16:19:24 -114.789228 0.095130 BFGS: 247 16:19:24 -114.789544 0.081919 BFGS: 248 16:19:25 -114.789815 0.076170 BFGS: 249 16:19:25 -114.790060 0.074470 BFGS: 250 16:19:25 -114.790278 0.064165 BFGS: 251 16:19:26 -114.790455 0.068615 BFGS: 252 16:19:26 -114.790611 0.050012 BFGS: 253 16:19:27 -114.790724 0.063577 BFGS: 254 16:19:27 -114.790841 0.066266 BFGS: 255 16:19:27 -114.791035 0.072501 BFGS: 256 16:19:28 -114.791181 0.070960 BFGS: 257 16:19:28 -114.791233 0.067589 BFGS: 258 16:19:29 -114.791250 0.066187 BFGS: 259 16:19:29 -114.791266 0.064946 BFGS: 260 16:19:29 -114.791280 0.063713 BFGS: 261 16:19:30 -114.791294 0.064661 BFGS: 262 16:19:30 -114.791312 0.068736 BFGS: 263 16:19:31 -114.791328 0.073557 BFGS: 264 16:19:31 -114.791344 0.074241 BFGS: 265 16:19:31 -114.791349 0.073711 BFGS: 266 16:19:32 -114.791352 0.072298 BFGS: 267 16:19:32 -114.791353 0.071708 BFGS: 268 16:19:33 -114.791355 0.071808 BFGS: 269 16:19:33 -114.791357 0.072433 BFGS: 270 16:19:34 -114.791357 0.072932 BFGS: 271 16:19:34 -114.791357 0.072927 BFGS: 272 16:19:34 -114.791356 0.072598 BFGS: 273 16:19:35 -114.791356 0.072177 BFGS: 274 16:19:35 -114.791355 0.071840 BFGS: 275 16:19:35 -114.791355 0.071547 BFGS: 276 16:19:36 -114.791355 0.071423 BFGS: 277 16:19:36 -114.791354 0.071241 BFGS: 278 16:19:37 -114.791354 0.071198 BFGS: 279 16:19:37 -114.791354 0.071048 BFGS: 280 16:19:37 -114.791354 0.070902 BFGS: 281 16:19:38 -114.791354 0.070684 BFGS: 282 16:19:38 -114.791354 0.070402 BFGS: 283 16:19:38 -114.791355 0.070004 BFGS: 284 16:19:39 -114.791356 0.069442 BFGS: 285 16:19:39 -114.791362 0.068626 BFGS: 286 16:19:40 -114.791379 0.067418 BFGS: 287 16:19:40 -114.791425 0.065597 BFGS: 288 16:19:40 -114.791548 0.070818 BFGS: 289 16:19:41 -114.791873 0.092658 BFGS: 290 16:19:41 -114.792713 0.126359 BFGS: 291 16:19:41 -114.793825 0.149458 BFGS: 292 16:19:42 -114.795130 0.164733 BFGS: 293 16:19:42 -114.796578 0.175430 BFGS: 294 16:19:42 -114.798126 0.183186 BFGS: 295 16:19:43 -114.799741 0.188903 BFGS: 296 16:19:43 -114.801401 0.193108 BFGS: 297 16:19:44 -114.803091 0.196150 BFGS: 298 16:19:44 -114.804788 0.198911 BFGS: 299 16:19:44 -114.806455 0.201484 BFGS: 300 16:19:44 -114.808128 0.201416 BFGS: 301 16:19:45 -114.809743 0.202411 BFGS: 302 16:19:45 -114.811399 0.201493 BFGS: 303 16:19:46 -114.812993 0.201840 BFGS: 304 16:19:46 -114.814618 0.200247 BFGS: 305 16:19:46 -114.816161 0.200437 BFGS: 306 16:19:47 -114.817743 0.198198 BFGS: 307 16:19:47 -114.819219 0.198524 BFGS: 308 16:19:48 -114.820743 0.195924 BFGS: 309 16:19:48 -114.822154 0.196198 BFGS: 310 16:19:48 -114.823590 0.192437 BFGS: 311 16:19:49 -114.824979 0.190747 BFGS: 312 16:19:49 -114.826372 0.188933 BFGS: 313 16:19:50 -114.827710 0.187742 BFGS: 314 16:19:50 -114.829033 0.186511 BFGS: 315 16:19:50 -114.830325 0.184350 BFGS: 316 16:19:51 -114.831531 0.185485 BFGS: 317 16:19:51 -114.832796 0.182388 BFGS: 318 16:19:51 -114.833961 0.183985 BFGS: 319 16:19:52 -114.835186 0.180734 BFGS: 320 16:19:52 -114.836314 0.182291 BFGS: 321 16:19:52 -114.837486 0.179639 BFGS: 322 16:19:53 -114.838871 0.171258 BFGS: 323 16:19:53 -114.840029 0.172963 BFGS: 324 16:19:53 -114.841256 0.170951 BFGS: 325 16:19:54 -114.842442 0.170233 BFGS: 326 16:19:54 -114.843577 0.170044 BFGS: 327 16:19:54 -114.844702 0.169575 BFGS: 328 16:19:55 -114.845782 0.169812 BFGS: 329 16:19:55 -114.846865 0.169484 BFGS: 330 16:19:55 -114.847912 0.169702 BFGS: 331 16:19:56 -114.848958 0.169549 BFGS: 332 16:19:56 -114.849984 0.169646 BFGS: 333 16:19:56 -114.851003 0.169588 BFGS: 334 16:19:57 -114.852010 0.169643 BFGS: 335 16:19:57 -114.853012 0.169623 BFGS: 336 16:19:57 -114.854018 0.169655 BFGS: 337 16:19:58 -114.855389 0.155821 BFGS: 338 16:19:58 -114.856695 0.147536 BFGS: 339 16:19:58 -114.857956 0.143480 BFGS: 340 16:19:58 -114.859195 0.140104 BFGS: 341 16:19:59 -114.860411 0.137871 BFGS: 342 16:19:59 -114.861609 0.136010 BFGS: 343 16:20:00 -114.862790 0.134563 BFGS: 344 16:20:00 -114.863956 0.133351 BFGS: 345 16:20:00 -114.865111 0.132360 BFGS: 346 16:20:01 -114.866255 0.131528 BFGS: 347 16:20:01 -114.867388 0.131288 BFGS: 348 16:20:02 -114.868515 0.130504 BFGS: 349 16:20:02 -114.869634 0.130105 BFGS: 350 16:20:03 -114.870746 0.129663 BFGS: 351 16:20:03 -114.871852 0.129372 BFGS: 352 16:20:03 -114.872953 0.129110 BFGS: 353 16:20:04 -114.874049 0.128930 BFGS: 354 16:20:04 -114.875159 0.129347 BFGS: 355 16:20:04 -114.876320 0.128576 BFGS: 356 16:20:05 -114.877460 0.128527 BFGS: 357 16:20:05 -114.878591 0.128204 BFGS: 358 16:20:06 -114.879717 0.128158 BFGS: 359 16:20:06 -114.880839 0.128095 BFGS: 360 16:20:06 -114.881959 0.128154 BFGS: 361 16:20:07 -114.883076 0.128218 BFGS: 362 16:20:07 -114.884192 0.128348 BFGS: 363 16:20:08 -114.885306 0.128479 BFGS: 364 16:20:08 -114.886419 0.128649 BFGS: 365 16:20:08 -114.887531 0.128810 BFGS: 366 16:20:09 -114.888642 0.128992 BFGS: 367 16:20:09 -114.889752 0.129158 BFGS: 368 16:20:09 -114.890861 0.129329 BFGS: 369 16:20:10 -114.891968 0.129477 BFGS: 370 16:20:10 -114.893129 0.129605 BFGS: 371 16:20:10 -114.894139 0.138595 BFGS: 372 16:20:11 -114.895195 0.130762 BFGS: 373 16:20:11 -114.896195 0.122059 BFGS: 374 16:20:12 -114.897138 0.118892 BFGS: 375 16:20:12 -114.898078 0.108116 BFGS: 376 16:20:12 -114.898990 0.102593 BFGS: 377 16:20:13 -114.899878 0.095076 BFGS: 378 16:20:13 -114.900753 0.089929 BFGS: 379 16:20:13 -114.901605 0.084255 BFGS: 380 16:20:14 -114.902444 0.079960 BFGS: 381 16:20:14 -114.903266 0.075572 BFGS: 382 16:20:15 -114.904077 0.072158 BFGS: 383 16:20:15 -114.904874 0.068810 BFGS: 384 16:20:15 -114.905714 0.071085 BFGS: 385 16:20:16 -114.906529 0.069376 BFGS: 386 16:20:16 -114.907311 0.069014 BFGS: 387 16:20:16 -114.908069 0.069015 BFGS: 388 16:20:17 -114.908811 0.069605 BFGS: 389 16:20:17 -114.909543 0.070187 BFGS: 390 16:20:17 -114.910267 0.070844 BFGS: 391 16:20:18 -114.910986 0.071452 BFGS: 392 16:20:18 -114.911699 0.072043 BFGS: 393 16:20:18 -114.912408 0.072609 BFGS: 394 16:20:18 -114.913112 0.073170 BFGS: 395 16:20:19 -114.913813 0.073732 BFGS: 396 16:20:19 -114.914510 0.074276 BFGS: 397 16:20:19 -114.915200 0.075124 BFGS: 398 16:20:19 -114.915889 0.075670 BFGS: 399 16:20:20 -114.916576 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0.172978 BFGS: 700 16:21:46 -116.740446 0.172624 BFGS: 701 16:21:46 -116.741488 0.172258 BFGS: 702 16:21:46 -116.742488 0.171480 BFGS: 703 16:21:46 -116.743439 0.170580 BFGS: 704 16:21:47 -116.744359 0.171248 BFGS: 705 16:21:47 -116.745236 0.170983 BFGS: 706 16:21:47 -116.746076 0.170847 BFGS: 707 16:21:48 -116.746877 0.170626 BFGS: 708 16:21:48 -116.747641 0.170411 BFGS: 709 16:21:48 -116.748369 0.170159 BFGS: 710 16:21:48 -116.749061 0.169486 BFGS: 711 16:21:49 -116.749713 0.168712 BFGS: 712 16:21:49 -116.750339 0.169455 BFGS: 713 16:21:49 -116.750929 0.169190 BFGS: 714 16:21:50 -116.751488 0.169067 BFGS: 715 16:21:50 -116.752015 0.168814 BFGS: 716 16:21:50 -116.752511 0.168519 BFGS: 717 16:21:50 -116.752976 0.167771 BFGS: 718 16:21:50 -116.753408 0.167004 BFGS: 719 16:21:51 -116.753817 0.167667 BFGS: 720 16:21:51 -116.754195 0.167255 BFGS: 721 16:21:51 -116.754547 0.166948 BFGS: 722 16:21:51 -116.754870 0.166067 BFGS: 723 16:21:51 -116.755164 0.165193 BFGS: 724 16:21:52 -116.755437 0.165627 BFGS: 725 16:21:52 -116.755683 0.164571 BFGS: 726 16:21:52 -116.755901 0.163648 BFGS: 727 16:21:52 -116.756100 0.163828 BFGS: 728 16:21:53 -116.756273 0.162570 BFGS: 729 16:21:53 -116.756422 0.161469 BFGS: 730 16:21:53 -116.756552 0.160963 BFGS: 731 16:21:53 -116.756657 0.159126 BFGS: 732 16:21:53 -116.756744 0.158514 BFGS: 733 16:21:53 -116.756814 0.157571 BFGS: 734 16:21:54 -116.756864 0.155278 BFGS: 735 16:21:54 -116.756900 0.153731 BFGS: 736 16:21:54 -116.756924 0.151665 BFGS: 737 16:21:54 -116.756942 0.149463 BFGS: 738 16:21:55 -116.756961 0.146571 BFGS: 739 16:21:55 -116.756997 0.142605 BFGS: 740 16:21:55 -116.757081 0.135350 BFGS: 741 16:21:55 -116.757232 0.126843 BFGS: 742 16:21:55 -116.757453 0.118644 BFGS: 743 16:21:56 -116.757595 0.115818 BFGS: 744 16:21:56 -116.757730 0.114318 BFGS: 745 16:21:56 -116.757873 0.113362 BFGS: 746 16:21:56 -116.758039 0.112588 BFGS: 747 16:21:57 -116.758244 0.112004 BFGS: 748 16:21:57 -116.758508 0.111562 BFGS: 749 16:21:57 -116.758854 0.111414 BFGS: 750 16:21:57 -116.759314 0.111667 BFGS: 751 16:21:58 -116.759895 0.112587 BFGS: 752 16:21:58 -116.760507 0.114066 BFGS: 753 16:21:58 -116.761156 0.116088 BFGS: 754 16:21:58 -116.761843 0.118614 BFGS: 755 16:21:58 -116.762571 0.121632 BFGS: 756 16:21:59 -116.763340 0.125118 BFGS: 757 16:21:59 -116.764152 0.129055 BFGS: 758 16:21:59 -116.765010 0.133416 BFGS: 759 16:21:59 -116.765917 0.138169 BFGS: 760 16:22:00 -116.766615 0.141905 BFGS: 761 16:22:00 -116.767198 0.144961 BFGS: 762 16:22:00 -116.767713 0.147440 BFGS: 763 16:22:00 -116.768185 0.149466 BFGS: 764 16:22:01 -116.768626 0.151148 BFGS: 765 16:22:01 -116.769046 0.152574 BFGS: 766 16:22:01 -116.769449 0.153809 BFGS: 767 16:22:01 -116.769840 0.154900 BFGS: 768 16:22:02 -116.770221 0.155877 BFGS: 769 16:22:02 -116.770596 0.156763 BFGS: 770 16:22:02 -116.770966 0.157567 BFGS: 771 16:22:02 -116.771334 0.158298 BFGS: 772 16:22:03 -116.771685 0.166316 BFGS: 773 16:22:03 -116.772014 0.161463 BFGS: 774 16:22:03 -116.772367 0.161262 BFGS: 775 16:22:03 -116.772699 0.157410 BFGS: 776 16:22:04 -116.773116 0.172614 BFGS: 777 16:22:04 -116.773512 0.168154 BFGS: 778 16:22:04 -116.773921 0.166777 BFGS: 779 16:22:04 -116.774342 0.165273 BFGS: 780 16:22:05 -116.774782 0.163820 BFGS: 781 16:22:05 -116.775243 0.162228 BFGS: 782 16:22:05 -116.775727 0.160581 BFGS: 783 16:22:05 -116.776238 0.158847 BFGS: 784 16:22:06 -116.776781 0.162292 BFGS: 785 16:22:06 -116.777339 0.166956 BFGS: 786 16:22:06 -116.777930 0.167555 BFGS: 787 16:22:07 -116.778515 0.170642 BFGS: 788 16:22:07 -116.779171 0.173481 BFGS: 789 16:22:07 -116.779830 0.177995 BFGS: 790 16:22:07 -116.780558 0.180299 BFGS: 791 16:22:08 -116.781298 0.182460 BFGS: 792 16:22:08 -116.782094 0.185479 BFGS: 793 16:22:08 -116.782951 0.188992 BFGS: 794 16:22:08 -116.783874 0.192650 BFGS: 795 16:22:09 -116.784874 0.196573 BFGS: 796 16:22:09 -116.785965 0.200765 BFGS: 797 16:22:09 -116.787166 0.205334 BFGS: 798 16:22:09 -116.788507 0.210425 BFGS: 799 16:22:10 -116.790037 0.216311 BFGS: 800 16:22:10 -116.791804 0.224189 BFGS: 801 16:22:10 -116.794054 0.226928 BFGS: 802 16:22:10 -116.795979 0.238826 BFGS: 803 16:22:11 -116.797612 0.245132 BFGS: 804 16:22:11 -116.799118 0.248734 BFGS: 805 16:22:11 -116.800391 0.242404 BFGS: 806 16:22:11 -116.801326 0.237744 BFGS: 807 16:22:11 -116.802118 0.232172 BFGS: 808 16:22:12 -116.802831 0.226970 BFGS: 809 16:22:12 -116.803495 0.221350 BFGS: 810 16:22:12 -116.804124 0.215765 BFGS: 811 16:22:12 -116.804725 0.210013 BFGS: 812 16:22:13 -116.805305 0.204228 BFGS: 813 16:22:13 -116.805864 0.198361 BFGS: 814 16:22:13 -116.806406 0.192453 BFGS: 815 16:22:13 -116.806932 0.186469 BFGS: 816 16:22:14 -116.807441 0.180455 BFGS: 817 16:22:14 -116.807934 0.174390 BFGS: 818 16:22:14 -116.808412 0.168283 BFGS: 819 16:22:14 -116.808873 0.162126 BFGS: 820 16:22:14 -116.809319 0.155919 BFGS: 821 16:22:15 -116.809749 0.149659 BFGS: 822 16:22:15 -116.810162 0.143345 BFGS: 823 16:22:15 -116.810560 0.136973 BFGS: 824 16:22:15 -116.810940 0.130545 BFGS: 825 16:22:15 -116.811285 0.124305 BFGS: 826 16:22:16 -116.811607 0.112526 BFGS: 827 16:22:16 -116.811898 0.105904 BFGS: 828 16:22:16 -116.812169 0.098146 BFGS: 829 16:22:16 -116.812422 0.090893 BFGS: 830 16:22:17 -116.812656 0.091398 BFGS: 831 16:22:17 -116.812872 0.092278 BFGS: 832 16:22:17 -116.813071 0.093138 BFGS: 833 16:22:17 -116.813253 0.093971 BFGS: 834 16:22:17 -116.813420 0.094766 BFGS: 835 16:22:17 -116.813574 0.095507 BFGS: 836 16:22:17 -116.813717 0.096177 BFGS: 837 16:22:17 -116.813854 0.096752 BFGS: 838 16:22:18 -116.813991 0.097205 BFGS: 839 16:22:18 -116.814135 0.097510 BFGS: 840 16:22:18 -116.814294 0.097641 BFGS: 841 16:22:18 -116.814479 0.097581 BFGS: 842 16:22:19 -116.814699 0.097313 BFGS: 843 16:22:19 -116.814964 0.096819 BFGS: 844 16:22:19 -116.815284 0.096068 BFGS: 845 16:22:19 -116.815669 0.095013 BFGS: 846 16:22:19 -116.816134 0.093576 BFGS: 847 16:22:20 -116.816696 0.091623 BFGS: 848 16:22:20 -116.817380 0.088907 BFGS: 849 16:22:20 -116.818130 0.085395 BFGS: 850 16:22:20 -116.818782 0.081742 BFGS: 851 16:22:21 -116.819337 0.077996 BFGS: 852 16:22:21 -116.819796 0.074249 BFGS: 853 16:22:21 -116.820158 0.074517 BFGS: 854 16:22:21 -116.820422 0.085264 BFGS: 855 16:22:21 -116.820591 0.096917 BFGS: 856 16:22:22 -116.820670 0.108193 BFGS: 857 16:22:22 -116.820708 0.114794 BFGS: 858 16:22:22 -116.820748 0.120147 BFGS: 859 16:22:23 -116.820777 0.118892 BFGS: 860 16:22:23 -116.820833 0.111735 BFGS: 861 16:22:23 -116.820942 0.099798 BFGS: 862 16:22:23 -116.821117 0.085058 BFGS: 863 16:22:23 -116.821338 0.079220 BFGS: 864 16:22:24 -116.821630 0.081618 BFGS: 865 16:22:24 -116.822010 0.070980 BFGS: 866 16:22:24 -116.822209 0.069822 BFGS: 867 16:22:24 -116.822380 0.088346 BFGS: 868 16:22:25 -116.822476 0.097344 BFGS: 869 16:22:25 -116.822549 0.092014 BFGS: 870 16:22:25 -116.822606 0.079896 BFGS: 871 16:22:25 -116.822663 0.067071 BFGS: 872 16:22:26 -116.822729 0.079124 BFGS: 873 16:22:26 -116.822820 0.091415 BFGS: 874 16:22:26 -116.822949 0.104764 BFGS: 875 16:22:26 -116.823132 0.116451 BFGS: 876 16:22:26 -116.823396 0.131548 BFGS: 877 16:22:27 -116.823665 0.140859 BFGS: 878 16:22:27 -116.823911 0.123447 BFGS: 879 16:22:27 -116.824055 0.090011 BFGS: 880 16:22:27 -116.824086 0.071951 BFGS: 881 16:22:27 -116.824085 0.067132 BFGS: 882 16:22:28 -116.824081 0.067049 BFGS: 883 16:22:28 -116.824079 0.068517 BFGS: 884 16:22:28 -116.824080 0.070413 BFGS: 885 16:22:28 -116.824083 0.071652 BFGS: 886 16:22:29 -116.824086 0.072077 BFGS: 887 16:22:29 -116.824089 0.071857 BFGS: 888 16:22:29 -116.824090 0.071455 BFGS: 889 16:22:29 -116.824090 0.071130 BFGS: 890 16:22:30 -116.824090 0.071045 BFGS: 891 16:22:30 -116.824090 0.071186 BFGS: 892 16:22:30 -116.824090 0.071470 BFGS: 893 16:22:30 -116.824090 0.071778 BFGS: 894 16:22:31 -116.824091 0.072029 BFGS: 895 16:22:31 -116.824091 0.072193 BFGS: 896 16:22:31 -116.824092 0.072279 BFGS: 897 16:22:31 -116.824092 0.072315 BFGS: 898 16:22:31 -116.824092 0.072322 BFGS: 899 16:22:32 -116.824092 0.072318 BFGS: 900 16:22:32 -116.824092 0.072310 BFGS: 901 16:22:32 -116.824092 0.072300 BFGS: 902 16:22:33 -116.824092 0.072294 BFGS: 903 16:22:33 -116.824092 0.072286 BFGS: 904 16:22:33 -116.824092 0.072284 BFGS: 905 16:22:33 -116.824092 0.072280 BFGS: 906 16:22:34 -116.824092 0.072279 BFGS: 907 16:22:34 -116.824092 0.072276 BFGS: 908 16:22:34 -116.824092 0.072274 BFGS: 909 16:22:34 -116.824092 0.072269 BFGS: 910 16:22:35 -116.824092 0.072262 BFGS: 911 16:22:35 -116.824092 0.072249 BFGS: 912 16:22:35 -116.824092 0.072229 BFGS: 913 16:22:35 -116.824092 0.072197 BFGS: 914 16:22:35 -116.824092 0.072146 BFGS: 915 16:22:36 -116.824092 0.072064 BFGS: 916 16:22:36 -116.824093 0.071932 BFGS: 917 16:22:36 -116.824094 0.071719 BFGS: 918 16:22:36 -116.824095 0.071379 BFGS: 919 16:22:37 -116.824097 0.070831 BFGS: 920 16:22:37 -116.824101 0.069952 BFGS: 921 16:22:37 -116.824109 0.068545 BFGS: 922 16:22:38 -116.824126 0.066307 BFGS: 923 16:22:38 -116.824163 0.062789 BFGS: 924 16:22:38 -116.824250 0.068460 BFGS: 925 16:22:38 -116.824457 0.081068 BFGS: 926 16:22:38 -116.824766 0.092225 BFGS: 927 16:22:39 -116.825186 0.101515 BFGS: 928 16:22:39 -116.825710 0.109237 BFGS: 929 16:22:39 -116.826324 0.115657 BFGS: 930 16:22:39 -116.827015 0.120988 BFGS: 931 16:22:40 -116.827770 0.125395 BFGS: 932 16:22:40 -116.828580 0.129006 BFGS: 933 16:22:40 -116.829435 0.131918 BFGS: 934 16:22:40 -116.830329 0.134215 BFGS: 935 16:22:41 -116.831253 0.135963 BFGS: 936 16:22:41 -116.832202 0.137223 BFGS: 937 16:22:41 -116.833168 0.138046 BFGS: 938 16:22:41 -116.834148 0.138480 BFGS: 939 16:22:41 -116.835136 0.138571 BFGS: 940 16:22:42 -116.836128 0.138359 BFGS: 941 16:22:42 -116.837120 0.137884 BFGS: 942 16:22:42 -116.838108 0.137182 BFGS: 943 16:22:42 -116.839089 0.136285 BFGS: 944 16:22:43 -116.840062 0.135222 BFGS: 945 16:22:43 -116.841024 0.134018 BFGS: 946 16:22:43 -116.841973 0.132694 BFGS: 947 16:22:43 -116.842910 0.131268 BFGS: 948 16:22:43 -116.843834 0.129753 BFGS: 949 16:22:43 -116.844744 0.128159 BFGS: 950 16:22:43 -116.845640 0.126493 BFGS: 951 16:22:44 -116.846523 0.124759 BFGS: 952 16:22:44 -116.847393 0.122954 BFGS: 953 16:22:44 -116.848251 0.121078 BFGS: 954 16:22:44 -116.849098 0.119124 BFGS: 955 16:22:45 -116.849933 0.117087 BFGS: 956 16:22:45 -116.850757 0.114956 BFGS: 957 16:22:45 -116.851571 0.112720 BFGS: 958 16:22:45 -116.852376 0.110363 BFGS: 959 16:22:46 -116.853172 0.107870 BFGS: 960 16:22:46 -116.853959 0.105217 BFGS: 961 16:22:46 -116.854738 0.102380 BFGS: 962 16:22:46 -116.855490 0.099301 BFGS: 963 16:22:47 -116.857344 0.123765 BFGS: 964 16:22:47 -116.858732 0.122674 BFGS: 965 16:22:47 -116.859224 0.094055 BFGS: 966 16:22:47 -116.859494 0.061739 BFGS: 967 16:22:47 -116.859655 0.044048 BFGS: 968 16:22:47 -116.859779 0.029373 BFGS: 969 16:22:48 -116.859863 0.017190 BFGS: 970 16:22:48 -116.859907 0.006109 BFGS: 971 16:22:48 -116.859911 0.001457 BFGS: 972 16:22:48 -116.859912 0.001045 BFGS: 973 16:22:49 -116.859912 0.000378 BFGS: 974 16:22:49 -116.859912 0.000053 BFGS: 975 16:22:49 -116.859912 0.000029 BFGS: 976 16:22:49 -116.859912 0.000007 BFGS: 977 16:22:50 -116.859912 0.000002 BFGS: 978 16:22:50 -116.859912 0.000000 BFGS: 979 16:22:50 -116.859912 0.000000 BFGS: 980 16:22:50 -116.859912 0.000000 BFGS: 981 16:22:51 -116.859912 0.000000 BFGS: 982 16:22:51 -116.859912 0.000000 Minimization converged after 982 steps. Maximum force component: 7.68708421854184e-09 eV/Angstrom Maximum stress component: 2.628084807977069e-10 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 7.84646491e-01] [4.08998248e-01 7.50000000e-01 2.84646491e-01] [9.08998248e-01 7.50000000e-01 2.15353509e-01] [5.91001752e-01 2.50000000e-01 7.15353509e-01] [3.82011176e-02 2.50000000e-01 5.25639217e-01] [4.61798882e-01 7.50000000e-01 2.56392173e-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 4.01308056e-04 4.31464441e-02] [5.92366529e-01 9.99598692e-01 5.43146444e-01] [9.07633471e-01 4.99598692e-01 4.31464441e-02] [5.92366529e-01 5.00401308e-01 5.43146444e-01] [9.23665290e-02 9.99598692e-01 9.56853556e-01] [4.07633471e-01 4.01308056e-04 4.56853556e-01] [2.22803321e-01 6.86823427e-02 4.48466465e-01] [2.77196679e-01 9.31317657e-01 9.48466465e-01] [7.77196679e-01 5.68682343e-01 5.51533535e-01] [7.22803321e-01 4.31317657e-01 5.15335346e-02] [7.77196679e-01 9.31317657e-01 5.51533535e-01] [7.22803321e-01 6.86823427e-02 5.15335346e-02] [2.22803321e-01 4.31317657e-01 4.48466465e-01] [2.77196679e-01 5.68682343e-01 9.48466465e-01] [2.05655511e-01 2.50000000e-01 5.99094116e-01] [2.94344489e-01 7.50000000e-01 9.90941159e-02] [7.94344489e-01 7.50000000e-01 4.00905884e-01] [7.05655511e-01 2.50000000e-01 9.00905884e-01]] cellpar = Cell([[13.593827981597117, 8.880016286105875e-35, 0.0], [-8.002997780145315e-35, 4.079157889926765, 0.0], [0.0, 0.0, 3.7362279838843673]]) forces = [[ 2.14493947e-09 1.40115775e-44 6.54687289e-10] [-2.14493947e-09 8.04472046e-31 6.54687289e-10] [-2.14493947e-09 -6.03354035e-31 -6.54687289e-10] [ 2.14493947e-09 1.40115775e-44 -6.54687289e-10] [-7.30746657e-10 -4.77352091e-45 -1.42076043e-09] [ 7.30746657e-10 -2.51397514e-32 -1.42076043e-09] [ 7.30746657e-10 2.51397514e-32 1.42076043e-09] [-7.30746657e-10 -4.77352091e-45 1.42076043e-09] [-7.72110911e-10 -1.12626086e-29 -5.09066984e-09] [ 7.72110911e-10 3.21788819e-30 -5.09066984e-09] [ 7.72110911e-10 1.28715527e-29 5.09066984e-09] [-7.72110911e-10 -3.21788819e-30 5.09066984e-09] [-2.61786993e-10 -6.00695068e-10 -6.01947325e-11] [ 2.61786993e-10 6.00695068e-10 -6.01947325e-11] [ 2.61786993e-10 -6.00695068e-10 6.01947325e-11] [-2.61786993e-10 6.00695068e-10 6.01947325e-11] [ 2.61786993e-10 6.00695068e-10 6.01947325e-11] [-2.61786993e-10 -6.00695068e-10 6.01947325e-11] [-2.61786993e-10 6.00695068e-10 -6.01947325e-11] [ 2.61786993e-10 -6.00695068e-10 -6.01947325e-11] [-2.39462979e-10 -7.68708422e-09 2.57105834e-09] [ 2.39462979e-10 7.68708422e-09 2.57105834e-09] [ 2.39462979e-10 -7.68708422e-09 -2.57105834e-09] [-2.39462979e-10 7.68708422e-09 -2.57105834e-09] [ 2.39462979e-10 7.68708422e-09 -2.57105834e-09] [-2.39462979e-10 -7.68708422e-09 -2.57105834e-09] [-2.39462979e-10 7.68708422e-09 2.57105834e-09] [ 2.39462979e-10 -7.68708422e-09 2.57105834e-09] [ 1.05321932e-09 -8.04472046e-31 7.17267667e-10] [-1.05321932e-09 -6.88003757e-45 7.17267667e-10] [-1.05321932e-09 2.41341614e-30 -7.17267667e-10] [ 1.05321932e-09 -1.60894409e-30 -7.17267667e-10]] stress = [ 5.61954606e-12 -2.62808481e-10 6.42139118e-11 0.00000000e+00 0.00000000e+00 1.13809400e-31] energy per atom = -3.6379523710217847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0