element(s): ['B', 'H'] AFLOW prototype label: AB3_mP16_14_e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5128', '1.1812124', '0.93451357', '137.7253', '0.99965971', '0.53861598', '0.36440251', '0.10224394', '0.60781957', '0.62996639', '0.78778113', '0.62218726', '0.13267261', '0.21223419', '0.50686922', '0.41561983'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H'] representative atom coordinates = [[3.4029000e-04 5.3861598e-01 6.3525720e-01] [8.9775606e-01 6.0781957e-01 4.7227755e-01] [2.1221887e-01 6.2218726e-01 6.5510852e-01] [7.8776581e-01 5.0686922e-01 7.9661436e-01]] spacegroup = 14 cell = [[4.5607, 0, 0], [0, 7.693, 0], [1.6912286814614, 0, 5.8466052746019]] ========================================= Step Time Energy fmax BFGS: 0 19:56:49 -42.055915 7.971602 BFGS: 1 19:56:49 -44.186674 7.052198 BFGS: 2 19:56:49 -46.352981 9.721223 BFGS: 3 19:56:49 -48.908768 10.361689 BFGS: 4 19:56:49 -50.539950 2.332282 BFGS: 5 19:56:50 -51.211548 2.261545 BFGS: 6 19:56:50 -51.656229 1.965710 BFGS: 7 19:56:50 -51.942408 1.597451 BFGS: 8 19:56:50 -52.228376 1.387592 BFGS: 9 19:56:50 -52.483951 1.454134 BFGS: 10 19:56:50 -52.819296 1.356570 BFGS: 11 19:56:50 -52.169548 5.684904 BFGS: 12 19:56:50 -53.296373 0.854686 BFGS: 13 19:56:50 -53.465487 0.476055 BFGS: 14 19:56:50 -53.510012 0.349569 BFGS: 15 19:56:50 -53.512039 0.248824 BFGS: 16 19:56:50 -53.518929 0.722196 BFGS: 17 19:56:50 -53.530175 1.264241 BFGS: 18 19:56:50 -53.576825 3.631625 BFGS: 19 19:56:50 -53.571875 2.892976 BFGS: 20 19:56:50 -53.717772 2.037561 BFGS: 21 19:56:50 -53.804487 0.510743 BFGS: 22 19:56:50 -53.829193 0.403792 BFGS: 23 19:56:50 -53.840361 0.398594 BFGS: 24 19:56:50 -53.845413 0.313644 BFGS: 25 19:56:50 -53.849094 0.099373 BFGS: 26 19:56:50 -53.850548 0.173328 BFGS: 27 19:56:50 -53.851943 0.223821 BFGS: 28 19:56:50 -53.853674 0.167253 BFGS: 29 19:56:50 -53.854412 0.065437 BFGS: 30 19:56:50 -53.854665 0.031135 BFGS: 31 19:56:50 -53.854842 0.044787 BFGS: 32 19:56:50 -53.855199 0.080969 BFGS: 33 19:56:50 -53.855691 0.096071 BFGS: 34 19:56:50 -53.856131 0.066733 BFGS: 35 19:56:50 -53.856337 0.021879 BFGS: 36 19:56:50 -53.856436 0.026895 BFGS: 37 19:56:51 -53.856559 0.043331 BFGS: 38 19:56:51 -53.856766 0.062124 BFGS: 39 19:56:51 -53.857017 0.056968 BFGS: 40 19:56:51 -53.857207 0.031541 BFGS: 41 19:56:51 -53.857329 0.026723 BFGS: 42 19:56:51 -53.857476 0.047796 BFGS: 43 19:56:51 -53.857802 0.086345 BFGS: 44 19:56:51 -53.858561 0.141056 BFGS: 45 19:56:51 -53.860096 0.195758 BFGS: 46 19:56:51 -53.861703 0.207373 BFGS: 47 19:56:51 -53.863311 0.186163 BFGS: 48 19:56:51 -53.864714 0.134850 BFGS: 49 19:56:51 -53.865665 0.053554 BFGS: 50 19:56:51 -53.866011 0.044460 BFGS: 51 19:56:51 -53.866505 0.076521 BFGS: 52 19:56:51 -53.867656 0.151964 BFGS: 53 19:56:51 -53.869638 0.238156 BFGS: 54 19:56:51 -53.873120 0.326328 BFGS: 55 19:56:51 -53.876278 0.360504 BFGS: 56 19:56:52 -53.879565 0.367563 BFGS: 57 19:56:52 -53.882913 0.359878 BFGS: 58 19:56:52 -53.886261 0.343668 BFGS: 59 19:56:52 -53.889524 0.323149 BFGS: 60 19:56:53 -53.892676 0.300560 BFGS: 61 19:56:53 -53.895671 0.278018 BFGS: 62 19:56:53 -53.898519 0.255936 BFGS: 63 19:56:53 -53.901173 0.233608 BFGS: 64 19:56:54 -53.903683 0.212347 BFGS: 65 19:56:54 -53.906032 0.184827 BFGS: 66 19:56:54 -53.907961 0.172596 BFGS: 67 19:56:54 -53.910056 0.129057 BFGS: 68 19:56:55 -53.911316 0.130008 BFGS: 69 19:56:55 -53.912823 0.098653 BFGS: 70 19:56:55 -53.913747 0.066476 BFGS: 71 19:56:56 -53.914416 0.081789 BFGS: 72 19:56:56 -53.914769 0.032698 BFGS: 73 19:56:56 -53.914874 0.022570 BFGS: 74 19:56:56 -53.914939 0.021675 BFGS: 75 19:56:57 -53.915251 0.021940 BFGS: 76 19:56:57 -53.915505 0.029710 BFGS: 77 19:56:57 -53.916005 0.077908 BFGS: 78 19:56:58 -53.916991 0.137432 BFGS: 79 19:56:58 -53.918661 0.211997 BFGS: 80 19:56:58 -53.920344 0.238008 BFGS: 81 19:56:59 -53.922248 0.258411 BFGS: 82 19:56:59 -53.924266 0.263535 BFGS: 83 19:56:59 -53.926372 0.266350 BFGS: 84 19:57:00 -53.928521 0.260875 BFGS: 85 19:57:00 -53.930687 0.253475 BFGS: 86 19:57:00 -53.932920 0.239505 BFGS: 87 19:57:00 -53.935151 0.221877 BFGS: 88 19:57:00 -53.937188 0.202055 BFGS: 89 19:57:00 -53.939174 0.177341 BFGS: 90 19:57:00 -53.941125 0.145157 BFGS: 91 19:57:00 -53.942718 0.115727 BFGS: 92 19:57:01 -53.944233 0.082967 BFGS: 93 19:57:01 -53.945215 0.054438 BFGS: 94 19:57:01 -53.945811 0.063571 BFGS: 95 19:57:01 -53.946012 0.037638 BFGS: 96 19:57:01 -53.946154 0.028045 BFGS: 97 19:57:01 -53.946252 0.024481 BFGS: 98 19:57:01 -53.946295 0.027629 BFGS: 99 19:57:01 -53.946342 0.029942 BFGS: 100 19:57:01 -53.946435 0.036190 BFGS: 101 19:57:01 -53.946650 0.040545 BFGS: 102 19:57:01 -53.947191 0.080490 BFGS: 103 19:57:01 -53.948154 0.091164 BFGS: 104 19:57:01 -53.949269 0.096529 BFGS: 105 19:57:01 -53.950471 0.088881 BFGS: 106 19:57:01 -53.951774 0.089465 BFGS: 107 19:57:01 -53.953145 0.092326 BFGS: 108 19:57:01 -53.954588 0.093281 BFGS: 109 19:57:01 -53.956091 0.092710 BFGS: 110 19:57:02 -53.957661 0.090707 BFGS: 111 19:57:02 -53.959293 0.088587 BFGS: 112 19:57:02 -53.960995 0.110998 BFGS: 113 19:57:02 -53.962679 0.132852 BFGS: 114 19:57:03 -53.964394 0.158886 BFGS: 115 19:57:03 -53.966251 0.164276 BFGS: 116 19:57:03 -53.967973 0.208582 BFGS: 117 19:57:04 -53.969469 0.160362 BFGS: 118 19:57:04 -53.970770 0.234658 BFGS: 119 19:57:05 -53.971924 0.219802 BFGS: 120 19:57:05 -53.973083 0.224767 BFGS: 121 19:57:05 -53.974205 0.210682 BFGS: 122 19:57:05 -53.975185 0.195524 BFGS: 123 19:57:06 -53.976139 0.172805 BFGS: 124 19:57:06 -53.977153 0.148033 BFGS: 125 19:57:06 -53.978215 0.128677 BFGS: 126 19:57:07 -53.979407 0.082521 BFGS: 127 19:57:07 -53.980326 0.110324 BFGS: 128 19:57:07 -53.981560 0.053571 BFGS: 129 19:57:08 -53.982260 0.058298 BFGS: 130 19:57:08 -53.983013 0.053374 BFGS: 131 19:57:08 -53.983465 0.032551 BFGS: 132 19:57:09 -53.983812 0.026697 BFGS: 133 19:57:09 -53.983904 0.029779 BFGS: 134 19:57:09 -53.983957 0.024178 BFGS: 135 19:57:09 -53.984010 0.018025 BFGS: 136 19:57:10 -53.984073 0.019042 BFGS: 137 19:57:10 -53.984176 0.028335 BFGS: 138 19:57:10 -53.984351 0.023593 BFGS: 139 19:57:11 -53.984956 0.025425 BFGS: 140 19:57:11 -53.985993 0.116563 BFGS: 141 19:57:11 -53.986767 0.096714 BFGS: 142 19:57:12 -53.988020 0.119233 BFGS: 143 19:57:12 -53.989328 0.116476 BFGS: 144 19:57:12 -53.990475 0.125289 BFGS: 145 19:57:13 -53.991629 0.115140 BFGS: 146 19:57:13 -53.992572 0.112263 BFGS: 147 19:57:13 -53.993490 0.073167 BFGS: 148 19:57:14 -53.993993 0.078641 BFGS: 149 19:57:14 -53.994352 0.010395 BFGS: 150 19:57:14 -53.994398 0.022981 BFGS: 151 19:57:15 -53.994429 0.009273 BFGS: 152 19:57:15 -53.994453 0.009307 BFGS: 153 19:57:15 -53.994463 0.012894 BFGS: 154 19:57:16 -53.994493 0.021381 BFGS: 155 19:57:16 -53.994527 0.025935 BFGS: 156 19:57:17 -53.994624 0.033187 BFGS: 157 19:57:17 -53.994833 0.042653 BFGS: 158 19:57:17 -53.995318 0.064950 BFGS: 159 19:57:17 -53.996211 0.116291 BFGS: 160 19:57:18 -53.997372 0.186897 BFGS: 161 19:57:18 -53.998671 0.115160 BFGS: 162 19:57:19 -53.999216 0.089769 BFGS: 163 19:57:19 -53.999349 0.069308 BFGS: 164 19:57:19 -53.999532 0.020448 BFGS: 165 19:57:20 -53.999575 0.016095 BFGS: 166 19:57:20 -53.999611 0.006694 BFGS: 167 19:57:20 -53.999621 0.005842 BFGS: 168 19:57:21 -53.999628 0.005848 BFGS: 169 19:57:21 -53.999634 0.005809 BFGS: 170 19:57:21 -53.999644 0.006119 BFGS: 171 19:57:22 -53.999661 0.007783 BFGS: 172 19:57:22 -53.999692 0.008438 BFGS: 173 19:57:22 -53.999751 0.012965 BFGS: 174 19:57:23 -53.999860 0.016072 BFGS: 175 19:57:23 -54.000073 0.022614 BFGS: 176 19:57:23 -54.000366 0.045681 BFGS: 177 19:57:24 -54.000854 0.058232 BFGS: 178 19:57:24 -54.001490 0.065021 BFGS: 179 19:57:24 -54.002468 0.051533 BFGS: 180 19:57:25 -54.003082 0.128247 BFGS: 181 19:57:25 -54.003081 0.085451 BFGS: 182 19:57:25 -54.003707 0.059569 BFGS: 183 19:57:26 -54.003859 0.064919 BFGS: 184 19:57:26 -54.003951 0.033753 BFGS: 185 19:57:26 -54.004031 0.008661 BFGS: 186 19:57:27 -54.004091 0.010498 BFGS: 187 19:57:27 -54.004122 0.006354 BFGS: 188 19:57:27 -54.004132 0.002141 BFGS: 189 19:57:28 -54.004123 0.003874 BFGS: 190 19:57:28 -54.004133 0.001655 BFGS: 191 19:57:28 -54.004134 0.001432 BFGS: 192 19:57:28 -54.004132 0.001788 BFGS: 193 19:57:29 -54.004134 0.001536 BFGS: 194 19:57:29 -54.004134 0.001557 BFGS: 195 19:57:30 -54.004123 0.004074 BFGS: 196 19:57:30 -54.004132 0.002083 BFGS: 197 19:57:31 -54.004105 0.006010 BFGS: 198 19:57:31 -54.004127 0.002100 BFGS: 199 19:57:32 -54.004118 0.005654 BFGS: 200 19:57:32 -54.004135 0.001607 BFGS: 201 19:57:32 -54.004133 0.002176 BFGS: 202 19:57:33 -54.004136 0.001675 BFGS: 203 19:57:33 -54.004136 0.002054 BFGS: 204 19:57:33 -54.004137 0.001662 BFGS: 205 19:57:34 -54.004138 0.001601 BFGS: 206 19:57:34 -54.004206 0.017781 BFGS: 207 19:57:35 -54.004239 0.023185 BFGS: 208 19:57:35 -54.004322 0.032294 BFGS: 209 19:57:35 -54.004412 0.042218 BFGS: 210 19:57:35 -54.004503 0.038894 BFGS: 211 19:57:36 -54.004581 0.022451 BFGS: 212 19:57:36 -54.004600 0.006490 BFGS: 213 19:57:36 -54.004610 0.004777 BFGS: 214 19:57:37 -54.004614 0.006465 BFGS: 215 19:57:37 -54.004617 0.004789 BFGS: 216 19:57:37 -54.004621 0.004129 BFGS: 217 19:57:38 -54.004628 0.004025 BFGS: 218 19:57:38 -54.004645 0.006961 BFGS: 219 19:57:38 -54.004678 0.011789 BFGS: 220 19:57:39 -54.004679 0.014060 BFGS: 221 19:57:39 -54.004709 0.010062 BFGS: 222 19:57:39 -54.004718 0.003644 BFGS: 223 19:57:40 -54.004722 0.000563 BFGS: 224 19:57:40 -54.004724 0.001621 BFGS: 225 19:57:40 -54.004719 0.002172 BFGS: 226 19:57:40 -54.004724 0.000471 BFGS: 227 19:57:40 -54.004725 0.000459 BFGS: 228 19:57:40 -54.004713 0.002593 BFGS: 229 19:57:40 -54.004725 0.000252 BFGS: 230 19:57:41 -54.004725 0.000217 BFGS: 231 19:57:41 -54.004709 0.002189 BFGS: 232 19:57:41 -54.004726 0.000202 BFGS: 233 19:57:41 -54.004724 0.001616 BFGS: 234 19:57:41 -54.004726 0.001581 BFGS: 235 19:57:41 -54.004676 0.002086 BFGS: 236 19:57:42 -54.004709 0.000898 BFGS: 237 19:57:42 -54.004708 0.001863 BFGS: 238 19:57:43 -54.004718 0.000612 BFGS: 239 19:57:43 -54.004722 0.000432 BFGS: 240 19:57:43 -54.004708 0.002019 BFGS: 241 19:57:44 -54.004723 0.000343 BFGS: 242 19:57:44 -54.004724 0.000282 BFGS: 243 19:57:44 -54.004708 0.001924 BFGS: 244 19:57:45 -54.004725 0.000247 BFGS: 245 19:57:45 -54.004725 0.000220 BFGS: 246 19:57:45 -54.004708 0.001888 BFGS: 247 19:57:46 -54.004726 0.000201 BFGS: 248 19:57:46 -54.004724 0.001581 BFGS: 249 19:57:46 -54.004726 0.000195 BFGS: 250 19:57:47 -54.004726 0.001561 BFGS: 251 19:57:47 -54.004726 0.000194 BFGS: 252 19:57:47 -54.004726 0.001559 BFGS: 253 19:57:47 -54.004726 0.000195 BFGS: 254 19:57:47 -54.004726 0.000195 BFGS: 255 19:57:48 -54.004724 0.001592 BFGS: 256 19:57:48 -54.004726 0.001568 BFGS: 257 19:57:48 -54.004718 0.002499 BFGS: 258 19:57:49 -54.004723 0.001529 BFGS: 259 19:57:49 -54.004725 0.001169 BFGS: 260 19:57:50 -54.004725 0.000545 BFGS: 261 19:57:50 -54.004724 0.002017 BFGS: 262 19:57:51 -54.004726 0.002431 BFGS: 263 19:57:51 -54.004721 0.003219 BFGS: 264 19:57:51 -54.004724 0.001367 BFGS: 265 19:57:52 -54.004725 0.000438 BFGS: 266 19:57:52 -54.004725 0.000706 BFGS: 267 19:57:52 -54.004715 0.002584 BFGS: 268 19:57:53 -54.004726 0.000479 BFGS: 269 19:57:53 -54.004725 0.001722 BFGS: 270 19:57:53 -54.004726 0.000218 BFGS: 271 19:57:54 -54.004726 0.000183 BFGS: 272 19:57:54 -54.004725 0.001479 BFGS: 273 19:57:54 -54.004726 0.000199 BFGS: 274 19:57:55 -54.004726 0.000210 BFGS: 275 19:57:55 -54.004720 0.001665 BFGS: 276 19:57:55 -54.004725 0.001534 BFGS: 277 19:57:56 -54.004697 0.008911 BFGS: 278 19:57:56 -54.004716 0.003185 BFGS: 279 19:57:56 -54.004723 0.002320 BFGS: 280 19:57:57 -54.004721 0.001078 BFGS: 281 19:57:57 -54.004723 0.000378 BFGS: 282 19:57:57 -54.004721 0.002376 BFGS: 283 19:57:58 -54.004723 0.000464 BFGS: 284 19:57:58 -54.004724 0.000608 BFGS: 285 19:57:58 -54.004712 0.001897 BFGS: 286 19:57:58 -54.004725 0.000605 BFGS: 287 19:57:59 -54.004725 0.000580 BFGS: 288 19:57:59 -54.004708 0.001808 BFGS: 289 19:57:59 -54.004725 0.000445 BFGS: 290 19:58:00 -54.004725 0.001496 BFGS: 291 19:58:00 -54.004725 0.000348 BFGS: 292 19:58:00 -54.004725 0.000300 BFGS: 293 19:58:01 -54.004720 0.002450 BFGS: 294 19:58:01 -54.004726 0.000201 BFGS: 295 19:58:01 -54.004726 0.001610 BFGS: 296 19:58:02 -54.004726 0.000196 BFGS: 297 19:58:02 -54.004726 0.000194 BFGS: 298 19:58:02 -54.004711 0.002396 BFGS: 299 19:58:03 -54.004725 0.001614 BFGS: 300 19:58:03 -54.004678 0.006083 BFGS: 301 19:58:03 -54.004710 0.002066 BFGS: 302 19:58:04 -54.004712 0.002458 BFGS: 303 19:58:04 -54.004719 0.000933 BFGS: 304 19:58:04 -54.004722 0.000454 BFGS: 305 19:58:05 -54.004711 0.002618 BFGS: 306 19:58:05 -54.004723 0.000340 BFGS: 307 19:58:05 -54.004724 0.000327 BFGS: 308 19:58:06 -54.004709 0.002243 BFGS: 309 19:58:06 -54.004725 0.000290 BFGS: 310 19:58:06 -54.004725 0.000263 BFGS: 311 19:58:07 -54.004708 0.001942 BFGS: 312 19:58:07 -54.004726 0.000213 BFGS: 313 19:58:07 -54.004725 0.001638 BFGS: 314 19:58:08 -54.004726 0.000197 BFGS: 315 19:58:08 -54.004726 0.000188 BFGS: 316 19:58:09 -54.004716 0.001741 BFGS: 317 19:58:09 -54.004725 0.001559 BFGS: 318 19:58:09 -54.004690 0.008868 BFGS: 319 19:58:10 -54.004714 0.003378 BFGS: 320 19:58:10 -54.004718 0.002161 BFGS: 321 19:58:10 -54.004720 0.001317 BFGS: 322 19:58:11 -54.004722 0.000473 BFGS: 323 19:58:11 -54.004718 0.002275 BFGS: 324 19:58:11 -54.004724 0.000377 BFGS: 325 19:58:12 -54.004724 0.000540 BFGS: 326 19:58:12 -54.004713 0.001973 BFGS: 327 19:58:12 -54.004725 0.000605 BFGS: 328 19:58:12 -54.004725 0.000633 BFGS: 329 19:58:13 -54.004709 0.001743 BFGS: 330 19:58:13 -54.004725 0.000553 BFGS: 331 19:58:13 -54.004725 0.001474 BFGS: 332 19:58:14 -54.004725 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0.000194 BFGS: 9846 20:20:44 -54.004726 0.000194 BFGS: 9847 20:20:44 -54.004726 0.000194 BFGS: 9848 20:20:44 -54.004726 0.000194 BFGS: 9849 20:20:44 -54.004726 0.001558 BFGS: 9850 20:20:44 -54.004726 0.000195 BFGS: 9851 20:20:45 -54.004726 0.000194 BFGS: 9852 20:20:45 -54.004726 0.000194 BFGS: 9853 20:20:45 -54.004726 0.000194 BFGS: 9854 20:20:45 -54.004726 0.000194 BFGS: 9855 20:20:45 -54.004726 0.000194 BFGS: 9856 20:20:45 -54.004726 0.000194 BFGS: 9857 20:20:45 -54.004726 0.000194 BFGS: 9858 20:20:45 -54.004726 0.001558 BFGS: 9859 20:20:45 -54.004726 0.000195 BFGS: 9860 20:20:45 -54.004726 0.000194 BFGS: 9861 20:20:45 -54.004726 0.000194 BFGS: 9862 20:20:45 -54.004726 0.000194 BFGS: 9863 20:20:45 -54.004726 0.000194 BFGS: 9864 20:20:45 -54.004726 0.000194 BFGS: 9865 20:20:45 -54.004726 0.000194 BFGS: 9866 20:20:45 -54.004726 0.000194 BFGS: 9867 20:20:45 -54.004726 0.001558 BFGS: 9868 20:20:45 -54.004726 0.000195 BFGS: 9869 20:20:45 -54.004726 0.000194 BFGS: 9870 20:20:45 -54.004726 0.000194 BFGS: 9871 20:20:46 -54.004726 0.000194 BFGS: 9872 20:20:46 -54.004726 0.000194 BFGS: 9873 20:20:46 -54.004726 0.000194 BFGS: 9874 20:20:46 -54.004726 0.000194 BFGS: 9875 20:20:46 -54.004726 0.000194 BFGS: 9876 20:20:46 -54.004726 0.001558 BFGS: 9877 20:20:46 -54.004726 0.000195 BFGS: 9878 20:20:46 -54.004726 0.000194 BFGS: 9879 20:20:46 -54.004726 0.000194 BFGS: 9880 20:20:46 -54.004726 0.000194 BFGS: 9881 20:20:46 -54.004726 0.000194 BFGS: 9882 20:20:46 -54.004726 0.000194 BFGS: 9883 20:20:46 -54.004726 0.000194 BFGS: 9884 20:20:46 -54.004726 0.000194 BFGS: 9885 20:20:46 -54.004726 0.001558 BFGS: 9886 20:20:46 -54.004726 0.000195 BFGS: 9887 20:20:47 -54.004726 0.000194 BFGS: 9888 20:20:47 -54.004726 0.000194 BFGS: 9889 20:20:47 -54.004726 0.000194 BFGS: 9890 20:20:48 -54.004726 0.000194 BFGS: 9891 20:20:48 -54.004726 0.000194 BFGS: 9892 20:20:48 -54.004726 0.000194 BFGS: 9893 20:20:48 -54.004726 0.000194 BFGS: 9894 20:20:48 -54.004726 0.001558 BFGS: 9895 20:20:48 -54.004726 0.000195 BFGS: 9896 20:20:48 -54.004726 0.000194 BFGS: 9897 20:20:48 -54.004726 0.000194 BFGS: 9898 20:20:48 -54.004726 0.000194 BFGS: 9899 20:20:49 -54.004726 0.000194 BFGS: 9900 20:20:49 -54.004726 0.000194 BFGS: 9901 20:20:49 -54.004726 0.000194 BFGS: 9902 20:20:49 -54.004726 0.000194 BFGS: 9903 20:20:50 -54.004726 0.001558 BFGS: 9904 20:20:50 -54.004726 0.000195 BFGS: 9905 20:20:50 -54.004726 0.000194 BFGS: 9906 20:20:50 -54.004726 0.000194 BFGS: 9907 20:20:50 -54.004726 0.000194 BFGS: 9908 20:20:51 -54.004726 0.000194 BFGS: 9909 20:20:51 -54.004726 0.000194 BFGS: 9910 20:20:51 -54.004726 0.000194 BFGS: 9911 20:20:51 -54.004726 0.000194 BFGS: 9912 20:20:52 -54.004726 0.001558 BFGS: 9913 20:20:52 -54.004726 0.000195 BFGS: 9914 20:20:52 -54.004726 0.000194 BFGS: 9915 20:20:52 -54.004726 0.000194 BFGS: 9916 20:20:52 -54.004726 0.000194 BFGS: 9917 20:20:53 -54.004726 0.000194 BFGS: 9918 20:20:53 -54.004726 0.000194 BFGS: 9919 20:20:53 -54.004726 0.000194 BFGS: 9920 20:20:53 -54.004726 0.000194 BFGS: 9921 20:20:54 -54.004726 0.001558 BFGS: 9922 20:20:54 -54.004726 0.000195 BFGS: 9923 20:20:54 -54.004726 0.000194 BFGS: 9924 20:20:54 -54.004726 0.000194 BFGS: 9925 20:20:54 -54.004726 0.000194 BFGS: 9926 20:20:54 -54.004726 0.000194 BFGS: 9927 20:20:54 -54.004726 0.000194 BFGS: 9928 20:20:54 -54.004726 0.000194 BFGS: 9929 20:20:54 -54.004726 0.000194 BFGS: 9930 20:20:54 -54.004726 0.001558 BFGS: 9931 20:20:55 -54.004726 0.000195 BFGS: 9932 20:20:55 -54.004726 0.000194 BFGS: 9933 20:20:55 -54.004726 0.000194 BFGS: 9934 20:20:55 -54.004726 0.000194 BFGS: 9935 20:20:55 -54.004726 0.000194 BFGS: 9936 20:20:55 -54.004726 0.000194 BFGS: 9937 20:20:55 -54.004726 0.000194 BFGS: 9938 20:20:55 -54.004726 0.000194 BFGS: 9939 20:20:56 -54.004726 0.001558 BFGS: 9940 20:20:56 -54.004726 0.000195 BFGS: 9941 20:20:56 -54.004726 0.000194 BFGS: 9942 20:20:56 -54.004726 0.000194 BFGS: 9943 20:20:56 -54.004726 0.000194 BFGS: 9944 20:20:56 -54.004726 0.000194 BFGS: 9945 20:20:56 -54.004726 0.000194 BFGS: 9946 20:20:56 -54.004726 0.000194 BFGS: 9947 20:20:56 -54.004726 0.000194 BFGS: 9948 20:20:56 -54.004726 0.001558 BFGS: 9949 20:20:56 -54.004726 0.000195 BFGS: 9950 20:20:56 -54.004726 0.000194 BFGS: 9951 20:20:56 -54.004726 0.000194 BFGS: 9952 20:20:57 -54.004726 0.000194 BFGS: 9953 20:20:57 -54.004726 0.000194 BFGS: 9954 20:20:57 -54.004726 0.000194 BFGS: 9955 20:20:57 -54.004726 0.000194 BFGS: 9956 20:20:57 -54.004726 0.000194 BFGS: 9957 20:20:57 -54.004726 0.001558 BFGS: 9958 20:20:57 -54.004726 0.000195 BFGS: 9959 20:20:57 -54.004726 0.000194 BFGS: 9960 20:20:57 -54.004726 0.000194 BFGS: 9961 20:20:58 -54.004726 0.000194 BFGS: 9962 20:20:58 -54.004726 0.000194 BFGS: 9963 20:20:58 -54.004726 0.000194 BFGS: 9964 20:20:58 -54.004726 0.000194 BFGS: 9965 20:20:58 -54.004726 0.000194 BFGS: 9966 20:20:58 -54.004726 0.001558 BFGS: 9967 20:20:58 -54.004726 0.000195 BFGS: 9968 20:20:58 -54.004726 0.000194 BFGS: 9969 20:20:59 -54.004726 0.000194 BFGS: 9970 20:20:59 -54.004726 0.000194 BFGS: 9971 20:20:59 -54.004726 0.000194 BFGS: 9972 20:20:59 -54.004726 0.000194 BFGS: 9973 20:20:59 -54.004726 0.000194 BFGS: 9974 20:21:00 -54.004726 0.000194 BFGS: 9975 20:21:00 -54.004726 0.001558 BFGS: 9976 20:21:00 -54.004726 0.000195 BFGS: 9977 20:21:00 -54.004726 0.000194 BFGS: 9978 20:21:00 -54.004726 0.000194 BFGS: 9979 20:21:00 -54.004726 0.000194 BFGS: 9980 20:21:00 -54.004726 0.000194 BFGS: 9981 20:21:01 -54.004726 0.000194 BFGS: 9982 20:21:01 -54.004726 0.000194 BFGS: 9983 20:21:01 -54.004726 0.000194 BFGS: 9984 20:21:01 -54.004726 0.001558 BFGS: 9985 20:21:02 -54.004726 0.000195 BFGS: 9986 20:21:02 -54.004726 0.000194 BFGS: 9987 20:21:02 -54.004726 0.000194 BFGS: 9988 20:21:02 -54.004726 0.000194 BFGS: 9989 20:21:02 -54.004726 0.000194 BFGS: 9990 20:21:03 -54.004726 0.000194 BFGS: 9991 20:21:03 -54.004726 0.000194 BFGS: 9992 20:21:03 -54.004726 0.000194 BFGS: 9993 20:21:03 -54.004726 0.001558 BFGS: 9994 20:21:03 -54.004726 0.000195 BFGS: 9995 20:21:03 -54.004726 0.000194 BFGS: 9996 20:21:03 -54.004726 0.000194 BFGS: 9997 20:21:03 -54.004726 0.000194 BFGS: 9998 20:21:03 -54.004726 0.000194 BFGS: 9999 20:21:03 -54.004726 0.000194 BFGS: 10000 20:21:03 -54.004726 0.000194 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00017269434514966437 eV/Angstrom Maximum stress component: 1.2368870565444854e-05 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 = [[9.22897149e-01 5.00821971e-01 7.03903838e-01] [7.71028514e-02 8.21971479e-04 7.96096162e-01] [7.71028514e-02 4.99178029e-01 2.96096162e-01] [9.22897149e-01 9.99178029e-01 2.03903838e-01] [7.25546916e-01 6.46982611e-01 5.00880588e-01] [2.74453084e-01 1.46982611e-01 9.99119412e-01] [2.74453084e-01 3.53017389e-01 4.99119412e-01] [7.25546916e-01 8.53017389e-01 8.80588331e-04] [8.98561149e-02 5.96754851e-01 8.19323863e-01] [9.10143885e-01 9.67548511e-02 6.80676137e-01] [9.10143885e-01 4.03245149e-01 1.80676137e-01] [8.98561149e-02 9.03245149e-01 3.19323863e-01] [6.69387621e-01 4.05015377e-01 8.22892461e-01] [3.30612379e-01 9.05015377e-01 6.77107539e-01] [3.30612379e-01 5.94984623e-01 1.77107539e-01] [6.69387621e-01 9.49846230e-02 3.22892461e-01]] cellpar = Cell([[3.4811187164188033, 1.5196289734060282e-17, 0.015326896840457818], [1.7553367009977084e-17, 7.016470585888822, 2.6354426260617726e-17], [1.3388337382068558, 2.6940558631807924e-17, 5.656278591700692]]) forces = [[-2.02243398e-05 1.72694345e-04 1.17178666e-04] [ 2.02243398e-05 1.72694345e-04 -1.17178666e-04] [ 2.02243398e-05 -1.72694345e-04 -1.17178666e-04] [-2.02243398e-05 -1.72694345e-04 1.17178666e-04] [ 2.02290472e-05 1.72689441e-04 -1.17178530e-04] [-2.02290472e-05 1.72689441e-04 1.17178530e-04] [-2.02290472e-05 -1.72689441e-04 1.17178530e-04] [ 2.02290472e-05 -1.72689441e-04 -1.17178530e-04] [ 1.11440325e-09 1.09238421e-09 4.13925257e-10] [-1.11440325e-09 1.09238421e-09 -4.13925257e-10] [-1.11440325e-09 -1.09238421e-09 -4.13925257e-10] [ 1.11440325e-09 -1.09238421e-09 4.13925257e-10] [-1.19240318e-09 -1.15270250e-09 9.48090200e-10] [ 1.19240318e-09 -1.15270250e-09 -9.48090200e-10] [ 1.19240318e-09 1.15270250e-09 -9.48090200e-10] [-1.19240318e-09 1.15270250e-09 9.48090200e-10]] stress = [ 1.69736365e-07 1.23688706e-05 5.69451864e-06 -1.59909994e-23 -9.82842304e-07 1.17673118e-22] energy per atom = -3.369480156884679 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0