element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_162_fgi_k Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7851', '0.48775768', '0.1665803', '0.3405303', '0.16296505'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.5 0. 0.5 ] [0.1665803 0.8334197 0. ] [0.3405303 0. 0.16296505]] spacegroup = 162 cell = [[8.7851, 0, 0], [-4.39255, 7.6081197747867, 0], [0, 0, 4.285]] ========================================= Step Time Energy fmax BFGS: 0 14:23:05 -101.276800 1.344091 BFGS: 1 14:23:06 -101.418829 1.396344 BFGS: 2 14:23:06 -101.613704 1.399322 BFGS: 3 14:23:06 -101.755126 1.360967 BFGS: 4 14:23:06 -101.881556 1.301609 BFGS: 5 14:23:06 -102.003088 1.229103 BFGS: 6 14:23:06 -102.120468 1.146746 BFGS: 7 14:23:06 -102.235156 1.056436 BFGS: 8 14:23:06 -102.347710 0.970971 BFGS: 9 14:23:06 -102.453283 0.907535 BFGS: 10 14:23:06 -102.551940 0.840229 BFGS: 11 14:23:06 -102.642232 0.768135 BFGS: 12 14:23:06 -102.723148 0.691294 BFGS: 13 14:23:06 -102.793657 0.609657 BFGS: 14 14:23:06 -102.852714 0.523156 BFGS: 15 14:23:06 -102.899253 0.431774 BFGS: 16 14:23:06 -102.932202 0.335558 BFGS: 17 14:23:06 -102.949922 0.303460 BFGS: 18 14:23:06 -102.954546 0.348003 BFGS: 19 14:23:06 -102.957285 0.393823 BFGS: 20 14:23:06 -102.968634 0.557492 BFGS: 21 14:23:06 -102.982592 0.689709 BFGS: 22 14:23:06 -102.995918 0.739293 BFGS: 23 14:23:06 -103.007310 0.723573 BFGS: 24 14:23:06 -103.017183 0.658288 BFGS: 25 14:23:06 -103.025113 0.542279 BFGS: 26 14:23:06 -103.029463 0.396456 BFGS: 27 14:23:06 -103.031012 0.331799 BFGS: 28 14:23:06 -103.002655 0.290236 BFGS: 29 14:23:07 -103.032253 0.300980 BFGS: 30 14:23:07 -103.032428 0.305066 BFGS: 31 14:23:07 -103.002536 0.329476 BFGS: 32 14:23:07 -103.002971 0.317274 BFGS: 33 14:23:07 -103.031538 0.310284 BFGS: 34 14:23:07 -103.032525 0.314793 BFGS: 35 14:23:07 -103.002494 0.323051 BFGS: 36 14:23:07 -103.003016 0.317517 BFGS: 37 14:23:07 -103.031479 0.316776 BFGS: 38 14:23:07 -103.032574 0.315542 BFGS: 39 14:23:07 -103.002547 0.320147 BFGS: 40 14:23:07 -103.003077 0.317061 BFGS: 41 14:23:07 -103.031529 0.318337 BFGS: 42 14:23:07 -103.032621 0.315541 BFGS: 43 14:23:07 -103.002601 0.319178 BFGS: 44 14:23:07 -103.003134 0.316786 BFGS: 45 14:23:08 -103.031581 0.318555 BFGS: 46 14:23:08 -103.032665 0.315399 BFGS: 47 14:23:08 -103.002652 0.318775 BFGS: 48 14:23:08 -103.003187 0.316584 BFGS: 49 14:23:08 -103.031628 0.318437 BFGS: 50 14:23:08 -103.032706 0.315232 BFGS: 51 14:23:08 -103.002701 0.318536 BFGS: 52 14:23:08 -103.003237 0.316410 BFGS: 53 14:23:08 -103.031672 0.318243 BFGS: 54 14:23:08 -103.032745 0.315066 BFGS: 55 14:23:08 -103.002747 0.318348 BFGS: 56 14:23:08 -103.003284 0.316249 BFGS: 57 14:23:08 -103.031712 0.318040 BFGS: 58 14:23:08 -103.032781 0.314905 BFGS: 59 14:23:08 -103.002791 0.318179 BFGS: 60 14:23:08 -103.003329 0.316096 BFGS: 61 14:23:08 -103.031750 0.317845 BFGS: 62 14:23:08 -103.032816 0.314752 BFGS: 63 14:23:08 -103.002833 0.318021 BFGS: 64 14:23:08 -103.003371 0.315951 BFGS: 65 14:23:08 -103.031786 0.317661 BFGS: 66 14:23:09 -103.032848 0.314606 BFGS: 67 14:23:09 -103.002872 0.317870 BFGS: 68 14:23:09 -103.003411 0.315813 BFGS: 69 14:23:09 -103.031819 0.317486 BFGS: 70 14:23:09 -103.032879 0.314467 BFGS: 71 14:23:09 -103.002910 0.317726 BFGS: 72 14:23:09 -103.003448 0.315680 BFGS: 73 14:23:09 -103.031851 0.317321 BFGS: 74 14:23:09 -103.032909 0.314334 BFGS: 75 14:23:09 -103.002946 0.317588 BFGS: 76 14:23:09 -103.003485 0.315553 BFGS: 77 14:23:09 -103.031882 0.317164 BFGS: 78 14:23:09 -103.032937 0.314206 BFGS: 79 14:23:09 -103.002980 0.317456 BFGS: 80 14:23:09 -103.003519 0.315431 BFGS: 81 14:23:09 -103.031911 0.317014 BFGS: 82 14:23:09 -103.032964 0.314084 BFGS: 83 14:23:09 -103.003014 0.317329 BFGS: 84 14:23:10 -103.003552 0.315314 BFGS: 85 14:23:10 -103.031938 0.316870 BFGS: 86 14:23:10 -103.032990 0.313966 BFGS: 87 14:23:10 -103.003045 0.317207 BFGS: 88 14:23:10 -103.003584 0.315201 BFGS: 89 14:23:10 -103.031965 0.316733 BFGS: 90 14:23:10 -103.033015 0.313853 BFGS: 91 14:23:10 -103.003076 0.317089 BFGS: 92 14:23:10 -103.003614 0.315093 BFGS: 93 14:23:10 -103.031990 0.316600 BFGS: 94 14:23:10 -103.033039 0.313743 BFGS: 95 14:23:10 -103.003105 0.316975 BFGS: 96 14:23:10 -103.003644 0.314988 BFGS: 97 14:23:10 -103.032015 0.316473 BFGS: 98 14:23:10 -103.033062 0.313638 BFGS: 99 14:23:10 -103.003133 0.316865 BFGS: 100 14:23:10 -103.003672 0.314886 BFGS: 101 14:23:10 -103.032038 0.316350 BFGS: 102 14:23:10 -103.033084 0.313536 BFGS: 103 14:23:10 -103.003161 0.316759 BFGS: 104 14:23:10 -103.003699 0.314788 BFGS: 105 14:23:10 -103.032061 0.316231 BFGS: 106 14:23:10 -103.033105 0.313437 BFGS: 107 14:23:11 -103.003187 0.316656 BFGS: 108 14:23:11 -103.003726 0.314693 BFGS: 109 14:23:11 -103.032083 0.316116 BFGS: 110 14:23:11 -103.033126 0.313342 BFGS: 111 14:23:11 -103.003213 0.316557 BFGS: 112 14:23:11 -103.003751 0.314601 BFGS: 113 14:23:11 -103.032104 0.316005 BFGS: 114 14:23:11 -103.033146 0.313249 BFGS: 115 14:23:11 -103.003237 0.316460 BFGS: 116 14:23:11 -103.003776 0.314511 BFGS: 117 14:23:11 -103.032125 0.315897 BFGS: 118 14:23:11 -103.033165 0.313159 BFGS: 119 14:23:11 -103.003261 0.316367 BFGS: 120 14:23:11 -103.003800 0.314425 BFGS: 121 14:23:11 -103.032145 0.315793 BFGS: 122 14:23:11 -103.033184 0.313072 BFGS: 123 14:23:11 -103.003285 0.316276 BFGS: 124 14:23:11 -103.003823 0.314340 BFGS: 125 14:23:11 -103.032164 0.315691 BFGS: 126 14:23:11 -103.033202 0.312987 BFGS: 127 14:23:11 -103.003307 0.316187 BFGS: 128 14:23:12 -103.003845 0.314259 BFGS: 129 14:23:12 -103.032183 0.315593 BFGS: 130 14:23:12 -103.033220 0.312905 BFGS: 131 14:23:12 -103.003329 0.316102 BFGS: 132 14:23:12 -103.003867 0.314179 BFGS: 133 14:23:12 -103.032201 0.315497 BFGS: 134 14:23:12 -103.033237 0.312824 BFGS: 135 14:23:12 -103.003350 0.316018 BFGS: 136 14:23:12 -103.003889 0.314101 BFGS: 137 14:23:12 -103.032219 0.315403 BFGS: 138 14:23:12 -103.033254 0.312746 BFGS: 139 14:23:12 -103.003371 0.315937 BFGS: 140 14:23:12 -103.003909 0.314026 BFGS: 141 14:23:12 -103.032236 0.315312 BFGS: 142 14:23:13 -103.033270 0.312670 BFGS: 143 14:23:13 -103.003391 0.315857 BFGS: 144 14:23:13 -103.003929 0.313952 BFGS: 145 14:23:13 -103.032253 0.315224 BFGS: 146 14:23:13 -103.033286 0.312595 BFGS: 147 14:23:13 -103.003411 0.315780 BFGS: 148 14:23:13 -103.003949 0.313880 BFGS: 149 14:23:13 -103.032269 0.315137 BFGS: 150 14:23:13 -103.033302 0.312523 BFGS: 151 14:23:13 -103.003430 0.315704 BFGS: 152 14:23:13 -103.003968 0.313809 BFGS: 153 14:23:13 -103.032286 0.315053 BFGS: 154 14:23:14 -103.033317 0.312452 BFGS: 155 14:23:14 -103.003449 0.315631 BFGS: 156 14:23:14 -103.003987 0.313741 BFGS: 157 14:23:14 -103.032301 0.314971 BFGS: 158 14:23:14 -103.033332 0.312382 BFGS: 159 14:23:14 -103.003467 0.315559 BFGS: 160 14:23:14 -103.004005 0.313674 BFGS: 161 14:23:14 -103.032316 0.314890 BFGS: 162 14:23:14 -103.033346 0.312315 BFGS: 163 14:23:14 -103.003485 0.315488 BFGS: 164 14:23:14 -103.004023 0.313608 BFGS: 165 14:23:15 -103.032331 0.314812 BFGS: 166 14:23:15 -103.033360 0.312248 BFGS: 167 14:23:15 -103.003502 0.315420 BFGS: 168 14:23:15 -103.004041 0.313544 BFGS: 169 14:23:15 -103.032346 0.314735 BFGS: 170 14:23:15 -103.033374 0.312184 BFGS: 171 14:23:15 -103.003520 0.315352 BFGS: 172 14:23:15 -103.004058 0.313481 BFGS: 173 14:23:15 -103.032360 0.314659 BFGS: 174 14:23:15 -103.033387 0.312120 BFGS: 175 14:23:15 -103.003536 0.315287 BFGS: 176 14:23:15 -103.004074 0.313420 BFGS: 177 14:23:15 -103.032374 0.314586 BFGS: 178 14:23:15 -103.033401 0.312058 BFGS: 179 14:23:15 -103.003553 0.315222 BFGS: 180 14:23:15 -103.004091 0.313360 BFGS: 181 14:23:15 -103.032388 0.314514 BFGS: 182 14:23:15 -103.033414 0.311997 BFGS: 183 14:23:15 -103.003569 0.315159 BFGS: 184 14:23:15 -103.004107 0.313301 BFGS: 185 14:23:15 -103.032401 0.314443 BFGS: 186 14:23:15 -103.033426 0.311937 BFGS: 187 14:23:16 -103.003584 0.315097 BFGS: 188 14:23:16 -103.004122 0.313243 BFGS: 189 14:23:16 -103.032414 0.314374 BFGS: 190 14:23:16 -103.033439 0.311879 BFGS: 191 14:23:16 -103.003600 0.315036 BFGS: 192 14:23:16 -103.004138 0.313186 BFGS: 193 14:23:16 -103.032427 0.314306 BFGS: 194 14:23:16 -103.033451 0.311822 BFGS: 195 14:23:16 -103.003615 0.314977 BFGS: 196 14:23:16 -103.004153 0.313130 BFGS: 197 14:23:16 -103.032440 0.314239 BFGS: 198 14:23:16 -103.033463 0.311765 BFGS: 199 14:23:16 -103.003629 0.314919 BFGS: 200 14:23:16 -103.004167 0.313076 BFGS: 201 14:23:16 -103.032452 0.314174 BFGS: 202 14:23:16 -103.033474 0.311710 BFGS: 203 14:23:16 -103.003644 0.314861 BFGS: 204 14:23:16 -103.004182 0.313022 BFGS: 205 14:23:17 -103.032464 0.314110 BFGS: 206 14:23:17 -103.033486 0.311656 BFGS: 207 14:23:17 -103.003658 0.314805 BFGS: 208 14:23:17 -103.004196 0.312969 BFGS: 209 14:23:17 -103.032476 0.314047 BFGS: 210 14:23:17 -103.033497 0.311602 BFGS: 211 14:23:17 -103.003672 0.314750 BFGS: 212 14:23:17 -103.004210 0.312918 BFGS: 213 14:23:17 -103.032488 0.313985 BFGS: 214 14:23:17 -103.033508 0.311550 BFGS: 215 14:23:17 -103.003686 0.314696 BFGS: 216 14:23:17 -103.004224 0.312867 BFGS: 217 14:23:17 -103.032499 0.313924 BFGS: 218 14:23:17 -103.033519 0.311499 BFGS: 219 14:23:17 -103.003699 0.314643 BFGS: 220 14:23:17 -103.004237 0.312817 BFGS: 221 14:23:17 -103.032510 0.313865 BFGS: 222 14:23:17 -103.033530 0.311448 BFGS: 223 14:23:17 -103.003713 0.314590 BFGS: 224 14:23:17 -103.004250 0.312768 BFGS: 225 14:23:17 -103.032521 0.313806 BFGS: 226 14:23:17 -103.033540 0.311398 BFGS: 227 14:23:18 -103.003726 0.314539 BFGS: 228 14:23:18 -103.004263 0.312719 BFGS: 229 14:23:18 -103.032532 0.313748 BFGS: 230 14:23:18 -103.033551 0.311349 BFGS: 231 14:23:18 -103.003738 0.314488 BFGS: 232 14:23:18 -103.004276 0.312672 BFGS: 233 14:23:18 -103.032543 0.313692 BFGS: 234 14:23:18 -103.033561 0.311301 BFGS: 235 14:23:18 -103.003751 0.314438 BFGS: 236 14:23:18 -103.004289 0.312625 BFGS: 237 14:23:18 -103.032554 0.313636 BFGS: 238 14:23:18 -103.033571 0.311254 BFGS: 239 14:23:18 -103.003763 0.314389 BFGS: 240 14:23:18 -103.004301 0.312579 BFGS: 241 14:23:18 -103.032564 0.313581 BFGS: 242 14:23:18 -103.033581 0.311207 BFGS: 243 14:23:18 -103.003776 0.314341 BFGS: 244 14:23:18 -103.004313 0.312534 BFGS: 245 14:23:18 -103.032574 0.313527 BFGS: 246 14:23:18 -103.033590 0.311161 BFGS: 247 14:23:18 -103.003788 0.314294 BFGS: 248 14:23:18 -103.004325 0.312489 BFGS: 249 14:23:19 -103.032584 0.313474 BFGS: 250 14:23:19 -103.033600 0.311116 BFGS: 251 14:23:19 -103.003800 0.314247 BFGS: 252 14:23:19 -103.004337 0.312445 BFGS: 253 14:23:19 -103.032594 0.313421 BFGS: 254 14:23:19 -103.033609 0.311071 BFGS: 255 14:23:19 -103.003811 0.314201 BFGS: 256 14:23:19 -103.004349 0.312402 BFGS: 257 14:23:19 -103.032604 0.313370 BFGS: 258 14:23:19 -103.033619 0.311028 BFGS: 259 14:23:19 -103.003823 0.314156 BFGS: 260 14:23:19 -103.004360 0.312359 BFGS: 261 14:23:19 -103.032613 0.313319 BFGS: 262 14:23:19 -103.033628 0.310984 BFGS: 263 14:23:19 -103.003834 0.314111 BFGS: 264 14:23:19 -103.004372 0.312317 BFGS: 265 14:23:19 -103.032623 0.313269 BFGS: 266 14:23:19 -103.033637 0.310942 BFGS: 267 14:23:19 -103.003845 0.314067 BFGS: 268 14:23:19 -103.004383 0.312276 BFGS: 269 14:23:19 -103.032632 0.313219 BFGS: 270 14:23:19 -103.033646 0.310900 BFGS: 271 14:23:19 -103.003856 0.314024 BFGS: 272 14:23:19 -103.004394 0.312235 BFGS: 273 14:23:20 -103.032641 0.313171 BFGS: 274 14:23:20 -103.033654 0.310858 BFGS: 275 14:23:20 -103.003867 0.313981 BFGS: 276 14:23:20 -103.004404 0.312195 BFGS: 277 14:23:20 -103.032650 0.313123 BFGS: 278 14:23:20 -103.033663 0.310817 BFGS: 279 14:23:20 -103.003878 0.313939 BFGS: 280 14:23:20 -103.004415 0.312155 BFGS: 281 14:23:20 -103.032659 0.313075 BFGS: 282 14:23:20 -103.033671 0.310777 BFGS: 283 14:23:20 -103.003888 0.313897 BFGS: 284 14:23:20 -103.004426 0.312116 BFGS: 285 14:23:20 -103.032668 0.313029 BFGS: 286 14:23:20 -103.033680 0.310737 BFGS: 287 14:23:21 -103.003898 0.313856 BFGS: 288 14:23:21 -103.004436 0.312077 BFGS: 289 14:23:21 -103.032677 0.312983 BFGS: 290 14:23:21 -103.033688 0.310698 BFGS: 291 14:23:21 -103.003909 0.313816 BFGS: 292 14:23:21 -103.004446 0.312039 BFGS: 293 14:23:21 -103.032685 0.312937 BFGS: 294 14:23:21 -103.033696 0.310659 BFGS: 295 14:23:21 -103.003919 0.313776 BFGS: 296 14:23:21 -103.004456 0.312001 BFGS: 297 14:23:21 -103.032694 0.312892 BFGS: 298 14:23:21 -103.033704 0.310621 BFGS: 299 14:23:21 -103.003929 0.313736 BFGS: 300 14:23:22 -103.004466 0.311964 BFGS: 301 14:23:22 -103.032702 0.312848 BFGS: 302 14:23:22 -103.033712 0.310583 BFGS: 303 14:23:22 -103.003939 0.313697 BFGS: 304 14:23:22 -103.004476 0.311927 BFGS: 305 14:23:22 -103.032710 0.312805 BFGS: 306 14:23:22 -103.033720 0.310546 BFGS: 307 14:23:22 -103.003948 0.313659 BFGS: 308 14:23:22 -103.004486 0.311891 BFGS: 309 14:23:22 -103.032719 0.312761 BFGS: 310 14:23:22 -103.033728 0.310509 BFGS: 311 14:23:22 -103.003958 0.313621 BFGS: 312 14:23:22 -103.004495 0.311855 BFGS: 313 14:23:22 -103.032727 0.312719 BFGS: 314 14:23:23 -103.033735 0.310472 BFGS: 315 14:23:23 -103.003967 0.313584 BFGS: 316 14:23:23 -103.004505 0.311819 BFGS: 317 14:23:23 -103.032735 0.312677 BFGS: 318 14:23:23 -103.033743 0.310436 BFGS: 319 14:23:23 -103.003977 0.313547 BFGS: 320 14:23:23 -103.004514 0.311784 BFGS: 321 14:23:23 -103.032742 0.312635 BFGS: 322 14:23:23 -103.033751 0.310401 BFGS: 323 14:23:23 -103.003986 0.313510 BFGS: 324 14:23:23 -103.004523 0.311763 BFGS: 325 14:23:23 -103.032748 0.312580 BFGS: 326 14:23:23 -103.033758 0.310359 BFGS: 327 14:23:23 -103.003995 0.313477 BFGS: 328 14:23:24 -103.004533 0.311726 BFGS: 329 14:23:24 -103.032756 0.312537 BFGS: 330 14:23:24 -103.033765 0.310325 BFGS: 331 14:23:24 -103.004004 0.313442 BFGS: 332 14:23:24 -103.004542 0.311691 BFGS: 333 14:23:24 -103.032764 0.312497 BFGS: 334 14:23:24 -103.033772 0.310291 BFGS: 335 14:23:24 -103.004013 0.313407 BFGS: 336 14:23:24 -103.004551 0.311656 BFGS: 337 14:23:24 -103.032772 0.312459 BFGS: 338 14:23:24 -103.033779 0.310258 BFGS: 339 14:23:24 -103.004022 0.313372 BFGS: 340 14:23:24 -103.004559 0.311622 BFGS: 341 14:23:24 -103.032779 0.312422 BFGS: 342 14:23:25 -103.033786 0.310225 BFGS: 343 14:23:25 -103.004031 0.313337 BFGS: 344 14:23:25 -103.004568 0.311588 BFGS: 345 14:23:25 -103.032787 0.312385 BFGS: 346 14:23:25 -103.033793 0.310193 BFGS: 347 14:23:25 -103.004039 0.313303 BFGS: 348 14:23:25 -103.004577 0.311555 BFGS: 349 14:23:25 -103.032794 0.312349 BFGS: 350 14:23:25 -103.033800 0.310161 BFGS: 351 14:23:25 -103.004048 0.313269 BFGS: 352 14:23:25 -103.004585 0.311521 BFGS: 353 14:23:26 -103.032802 0.312314 BFGS: 354 14:23:26 -103.033807 0.310129 BFGS: 355 14:23:26 -103.004056 0.313235 BFGS: 356 14:23:26 -103.004594 0.311489 BFGS: 357 14:23:26 -103.032809 0.312279 BFGS: 358 14:23:26 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0.307182 BFGS: 9744 14:32:36 -103.033799 0.307421 BFGS: 9745 14:32:36 -103.034981 0.305393 BFGS: 9746 14:32:36 -103.005349 0.308170 BFGS: 9747 14:32:36 -103.035291 0.305426 BFGS: 9748 14:32:36 -103.005739 0.307053 BFGS: 9749 14:32:36 -103.035331 0.305490 BFGS: 9750 14:32:36 -103.005795 0.306953 BFGS: 9751 14:32:36 -103.035339 0.305512 BFGS: 9752 14:32:37 -103.005806 0.306941 BFGS: 9753 14:32:37 -103.005810 0.306937 BFGS: 9754 14:32:37 -103.033967 0.307684 BFGS: 9755 14:32:37 -103.034943 0.305607 BFGS: 9756 14:32:37 -103.005357 0.307935 BFGS: 9757 14:32:37 -103.035279 0.305434 BFGS: 9758 14:32:37 -103.005748 0.307013 BFGS: 9759 14:32:37 -103.035322 0.305480 BFGS: 9760 14:32:37 -103.005804 0.306932 BFGS: 9761 14:32:37 -103.035331 0.305501 BFGS: 9762 14:32:37 -103.035337 0.305513 BFGS: 9763 14:32:37 -103.005205 0.308791 BFGS: 9764 14:32:37 -103.005688 0.307202 BFGS: 9765 14:32:37 -103.033805 0.307298 BFGS: 9766 14:32:37 -103.034982 0.305368 BFGS: 9767 14:32:37 -103.005347 0.308219 BFGS: 9768 14:32:37 -103.035291 0.305429 BFGS: 9769 14:32:37 -103.005739 0.307069 BFGS: 9770 14:32:37 -103.035332 0.305497 BFGS: 9771 14:32:37 -103.005795 0.306963 BFGS: 9772 14:32:37 -103.035340 0.305520 BFGS: 9773 14:32:37 -103.005806 0.306949 BFGS: 9774 14:32:37 -103.005810 0.306945 BFGS: 9775 14:32:37 -103.033971 0.307555 BFGS: 9776 14:32:37 -103.034944 0.305570 BFGS: 9777 14:32:37 -103.005354 0.307991 BFGS: 9778 14:32:38 -103.035279 0.305435 BFGS: 9779 14:32:38 -103.005747 0.307030 BFGS: 9780 14:32:38 -103.035323 0.305486 BFGS: 9781 14:32:38 -103.005804 0.306941 BFGS: 9782 14:32:38 -103.035331 0.305508 BFGS: 9783 14:32:38 -103.035337 0.305520 BFGS: 9784 14:32:38 -103.005205 0.308825 BFGS: 9785 14:32:38 -103.005688 0.307217 BFGS: 9786 14:32:38 -103.033808 0.307224 BFGS: 9787 14:32:38 -103.034983 0.305353 BFGS: 9788 14:32:38 -103.005346 0.308250 BFGS: 9789 14:32:38 -103.035292 0.305433 BFGS: 9790 14:32:38 -103.005739 0.307080 BFGS: 9791 14:32:38 -103.035332 0.305503 BFGS: 9792 14:32:38 -103.005795 0.306970 BFGS: 9793 14:32:38 -103.035340 0.305526 BFGS: 9794 14:32:38 -103.005806 0.306956 BFGS: 9795 14:32:38 -103.005810 0.306951 BFGS: 9796 14:32:38 -103.033973 0.307468 BFGS: 9797 14:32:38 -103.034945 0.305546 BFGS: 9798 14:32:38 -103.005353 0.308031 BFGS: 9799 14:32:38 -103.035280 0.305437 BFGS: 9800 14:32:38 -103.005747 0.307043 BFGS: 9801 14:32:38 -103.035323 0.305490 BFGS: 9802 14:32:38 -103.005804 0.306948 BFGS: 9803 14:32:38 -103.035332 0.305513 BFGS: 9804 14:32:38 -103.035337 0.305526 BFGS: 9805 14:32:38 -103.005205 0.308847 BFGS: 9806 14:32:39 -103.005688 0.307226 BFGS: 9807 14:32:39 -103.033811 0.307180 BFGS: 9808 14:32:39 -103.034983 0.305346 BFGS: 9809 14:32:39 -103.005346 0.308270 BFGS: 9810 14:32:39 -103.035292 0.305436 BFGS: 9811 14:32:39 -103.005739 0.307088 BFGS: 9812 14:32:39 -103.035332 0.305507 BFGS: 9813 14:32:39 -103.005795 0.306975 BFGS: 9814 14:32:39 -103.035340 0.305530 BFGS: 9815 14:32:39 -103.005806 0.306960 BFGS: 9816 14:32:39 -103.005810 0.306955 BFGS: 9817 14:32:39 -103.033975 0.307412 BFGS: 9818 14:32:39 -103.034946 0.305531 BFGS: 9819 14:32:39 -103.005352 0.308055 BFGS: 9820 14:32:39 -103.035280 0.305438 BFGS: 9821 14:32:39 -103.005747 0.307051 BFGS: 9822 14:32:39 -103.035324 0.305494 BFGS: 9823 14:32:39 -103.005804 0.306953 BFGS: 9824 14:32:39 -103.035332 0.305516 BFGS: 9825 14:32:39 -103.035338 0.305529 BFGS: 9826 14:32:39 -103.005205 0.308861 BFGS: 9827 14:32:39 -103.005689 0.307233 BFGS: 9828 14:32:39 -103.033812 0.307154 BFGS: 9829 14:32:39 -103.034984 0.305341 BFGS: 9830 14:32:39 -103.005345 0.308283 BFGS: 9831 14:32:39 -103.035292 0.305438 BFGS: 9832 14:32:39 -103.005739 0.307093 BFGS: 9833 14:32:39 -103.035333 0.305510 BFGS: 9834 14:32:40 -103.005795 0.306979 BFGS: 9835 14:32:40 -103.035341 0.305533 BFGS: 9836 14:32:40 -103.005807 0.306963 BFGS: 9837 14:32:40 -103.005810 0.306958 BFGS: 9838 14:32:40 -103.033976 0.307379 BFGS: 9839 14:32:40 -103.034946 0.305522 BFGS: 9840 14:32:40 -103.005351 0.308070 BFGS: 9841 14:32:40 -103.035281 0.305439 BFGS: 9842 14:32:40 -103.005747 0.307057 BFGS: 9843 14:32:40 -103.035324 0.305496 BFGS: 9844 14:32:40 -103.005804 0.306956 BFGS: 9845 14:32:40 -103.035333 0.305519 BFGS: 9846 14:32:40 -103.035338 0.305532 BFGS: 9847 14:32:40 -103.005205 0.308870 BFGS: 9848 14:32:40 -103.005689 0.307237 BFGS: 9849 14:32:40 -103.033814 0.307139 BFGS: 9850 14:32:40 -103.034984 0.305339 BFGS: 9851 14:32:40 -103.005345 0.308290 BFGS: 9852 14:32:40 -103.035293 0.305440 BFGS: 9853 14:32:40 -103.005739 0.307096 BFGS: 9854 14:32:40 -103.035333 0.305512 BFGS: 9855 14:32:40 -103.005796 0.306981 BFGS: 9856 14:32:40 -103.035341 0.305535 BFGS: 9857 14:32:40 -103.005807 0.306965 BFGS: 9858 14:32:40 -103.005811 0.306960 BFGS: 9859 14:32:40 -103.033977 0.307356 BFGS: 9860 14:32:40 -103.034947 0.305516 BFGS: 9861 14:32:40 -103.005351 0.308082 BFGS: 9862 14:32:40 -103.035281 0.305439 BFGS: 9863 14:32:41 -103.005747 0.307061 BFGS: 9864 14:32:41 -103.035324 0.305497 BFGS: 9865 14:32:41 -103.005804 0.306958 BFGS: 9866 14:32:41 -103.035333 0.305521 BFGS: 9867 14:32:41 -103.035339 0.305534 BFGS: 9868 14:32:41 -103.005205 0.308874 BFGS: 9869 14:32:41 -103.005689 0.307239 BFGS: 9870 14:32:41 -103.033814 0.307131 BFGS: 9871 14:32:41 -103.034985 0.305338 BFGS: 9872 14:32:41 -103.005346 0.308294 BFGS: 9873 14:32:41 -103.035293 0.305441 BFGS: 9874 14:32:41 -103.005739 0.307098 BFGS: 9875 14:32:41 -103.035333 0.305513 BFGS: 9876 14:32:41 -103.005796 0.306982 BFGS: 9877 14:32:41 -103.035341 0.305536 BFGS: 9878 14:32:41 -103.005807 0.306966 BFGS: 9879 14:32:41 -103.005811 0.306961 BFGS: 9880 14:32:41 -103.033977 0.307343 BFGS: 9881 14:32:41 -103.034947 0.305513 BFGS: 9882 14:32:41 -103.005351 0.308088 BFGS: 9883 14:32:41 -103.035281 0.305440 BFGS: 9884 14:32:41 -103.005747 0.307063 BFGS: 9885 14:32:41 -103.035325 0.305498 BFGS: 9886 14:32:41 -103.005804 0.306959 BFGS: 9887 14:32:41 -103.035333 0.305522 BFGS: 9888 14:32:41 -103.035339 0.305535 BFGS: 9889 14:32:41 -103.005205 0.308878 BFGS: 9890 14:32:41 -103.005689 0.307241 BFGS: 9891 14:32:42 -103.033815 0.307126 BFGS: 9892 14:32:42 -103.034985 0.305338 BFGS: 9893 14:32:42 -103.005346 0.308297 BFGS: 9894 14:32:42 -103.035293 0.305441 BFGS: 9895 14:32:42 -103.005740 0.307099 BFGS: 9896 14:32:42 -103.035334 0.305514 BFGS: 9897 14:32:42 -103.005796 0.306983 BFGS: 9898 14:32:42 -103.035342 0.305537 BFGS: 9899 14:32:42 -103.005807 0.306967 BFGS: 9900 14:32:42 -103.005811 0.306962 BFGS: 9901 14:32:42 -103.033978 0.307334 BFGS: 9902 14:32:42 -103.034948 0.305511 BFGS: 9903 14:32:42 -103.005351 0.308092 BFGS: 9904 14:32:42 -103.035282 0.305440 BFGS: 9905 14:32:42 -103.005748 0.307065 BFGS: 9906 14:32:42 -103.035325 0.305499 BFGS: 9907 14:32:42 -103.005804 0.306960 BFGS: 9908 14:32:42 -103.035334 0.305522 BFGS: 9909 14:32:42 -103.035339 0.305535 BFGS: 9910 14:32:42 -103.005206 0.308879 BFGS: 9911 14:32:42 -103.005689 0.307242 BFGS: 9912 14:32:42 -103.033815 0.307124 BFGS: 9913 14:32:42 -103.034985 0.305337 BFGS: 9914 14:32:42 -103.005346 0.308299 BFGS: 9915 14:32:42 -103.035294 0.305442 BFGS: 9916 14:32:42 -103.005740 0.307100 BFGS: 9917 14:32:42 -103.035334 0.305514 BFGS: 9918 14:32:42 -103.005796 0.306984 BFGS: 9919 14:32:42 -103.035342 0.305537 BFGS: 9920 14:32:43 -103.005808 0.306968 BFGS: 9921 14:32:43 -103.005811 0.306962 BFGS: 9922 14:32:43 -103.033979 0.307330 BFGS: 9923 14:32:43 -103.034948 0.305509 BFGS: 9924 14:32:43 -103.005351 0.308095 BFGS: 9925 14:32:43 -103.035282 0.305440 BFGS: 9926 14:32:43 -103.005748 0.307066 BFGS: 9927 14:32:43 -103.035325 0.305499 BFGS: 9928 14:32:43 -103.005805 0.306960 BFGS: 9929 14:32:43 -103.035334 0.305523 BFGS: 9930 14:32:43 -103.035340 0.305536 BFGS: 9931 14:32:43 -103.005206 0.308880 BFGS: 9932 14:32:43 -103.005690 0.307242 BFGS: 9933 14:32:43 -103.033816 0.307123 BFGS: 9934 14:32:43 -103.034986 0.305337 BFGS: 9935 14:32:43 -103.005346 0.308299 BFGS: 9936 14:32:43 -103.035294 0.305442 BFGS: 9937 14:32:43 -103.005740 0.307100 BFGS: 9938 14:32:43 -103.035334 0.305515 BFGS: 9939 14:32:43 -103.005797 0.306984 BFGS: 9940 14:32:43 -103.035342 0.305537 BFGS: 9941 14:32:43 -103.005808 0.306968 BFGS: 9942 14:32:43 -103.005812 0.306963 BFGS: 9943 14:32:43 -103.033979 0.307327 BFGS: 9944 14:32:43 -103.034948 0.305509 BFGS: 9945 14:32:43 -103.005351 0.308096 BFGS: 9946 14:32:43 -103.035282 0.305440 BFGS: 9947 14:32:43 -103.005748 0.307066 BFGS: 9948 14:32:43 -103.035326 0.305499 BFGS: 9949 14:32:44 -103.005805 0.306961 BFGS: 9950 14:32:44 -103.035334 0.305523 BFGS: 9951 14:32:44 -103.035340 0.305536 BFGS: 9952 14:32:44 -103.005206 0.308880 BFGS: 9953 14:32:44 -103.005690 0.307242 BFGS: 9954 14:32:44 -103.033816 0.307123 BFGS: 9955 14:32:44 -103.034986 0.305337 BFGS: 9956 14:32:44 -103.005347 0.308299 BFGS: 9957 14:32:44 -103.035294 0.305442 BFGS: 9958 14:32:44 -103.005740 0.307101 BFGS: 9959 14:32:44 -103.035335 0.305515 BFGS: 9960 14:32:44 -103.005797 0.306984 BFGS: 9961 14:32:44 -103.035343 0.305538 BFGS: 9962 14:32:44 -103.005808 0.306968 BFGS: 9963 14:32:44 -103.005812 0.306963 BFGS: 9964 14:32:44 -103.033979 0.307326 BFGS: 9965 14:32:44 -103.034949 0.305508 BFGS: 9966 14:32:44 -103.005352 0.308097 BFGS: 9967 14:32:44 -103.035283 0.305441 BFGS: 9968 14:32:44 -103.005748 0.307067 BFGS: 9969 14:32:44 -103.035326 0.305500 BFGS: 9970 14:32:44 -103.005805 0.306961 BFGS: 9971 14:32:44 -103.035335 0.305523 BFGS: 9972 14:32:44 -103.035340 0.305536 BFGS: 9973 14:32:44 -103.005206 0.308880 BFGS: 9974 14:32:44 -103.005690 0.307242 BFGS: 9975 14:32:44 -103.033816 0.307124 BFGS: 9976 14:32:44 -103.034986 0.305338 BFGS: 9977 14:32:44 -103.005347 0.308299 BFGS: 9978 14:32:45 -103.035295 0.305442 BFGS: 9979 14:32:45 -103.005741 0.307101 BFGS: 9980 14:32:45 -103.035335 0.305515 BFGS: 9981 14:32:45 -103.005797 0.306984 BFGS: 9982 14:32:45 -103.035343 0.305538 BFGS: 9983 14:32:45 -103.005809 0.306968 BFGS: 9984 14:32:45 -103.005812 0.306963 BFGS: 9985 14:32:45 -103.033980 0.307325 BFGS: 9986 14:32:45 -103.034949 0.305508 BFGS: 9987 14:32:45 -103.005352 0.308097 BFGS: 9988 14:32:45 -103.035283 0.305441 BFGS: 9989 14:32:45 -103.005749 0.307067 BFGS: 9990 14:32:45 -103.035326 0.305500 BFGS: 9991 14:32:45 -103.005805 0.306961 BFGS: 9992 14:32:45 -103.035335 0.305523 BFGS: 9993 14:32:45 -103.035341 0.305536 BFGS: 9994 14:32:45 -103.005207 0.308880 BFGS: 9995 14:32:45 -103.005690 0.307242 BFGS: 9996 14:32:45 -103.033817 0.307123 BFGS: 9997 14:32:45 -103.034987 0.305338 BFGS: 9998 14:32:45 -103.005347 0.308299 BFGS: 9999 14:32:45 -103.035295 0.305442 BFGS: 10000 14:32:45 -103.005741 0.307101 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.32551125025913474 eV/Angstrom Maximum stress component: 0.007112752075427352 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.88911392e-31 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.63624338e-52] [5.00000000e-01 5.00000000e-01 2.11654589e-52] [5.00000000e-01 1.88910941e-31 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.74191192e-01 8.25808808e-01 0.00000000e+00] [1.74191192e-01 3.48382384e-01 2.88487288e-35] [6.51617616e-01 8.25808808e-01 0.00000000e+00] [8.25808808e-01 1.74191192e-01 0.00000000e+00] [8.25808808e-01 6.51617616e-01 0.00000000e+00] [3.48382384e-01 1.74191192e-01 1.81679620e-34] [3.39999611e-01 2.22571950e-30 1.95938741e-01] [1.00000000e+00 3.39999611e-01 1.95938741e-01] [6.60000389e-01 6.60000389e-01 1.95938741e-01] [1.00000000e+00 6.60000389e-01 8.04061259e-01] [6.60000389e-01 8.86166093e-30 8.04061259e-01] [3.39999611e-01 3.39999611e-01 8.04061259e-01]] cellpar = Cell([[8.287515718004036, -2.0167769806281641e-16, 1.5817055873300016e-37], [-4.143757859002018, 7.177199146054332, -5.866908564147595e-37], [3.484831933927153e-36, 6.466576761105167e-36, 4.143547862544531]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.56265406e-01 1.47954901e-01 -1.53550006e-38] [-9.33294278e-18 -2.95909802e-01 -1.74329756e-28] [ 2.56265406e-01 1.47954901e-01 -9.58813656e-29] [ 2.56265406e-01 -1.47954901e-01 -5.22989267e-29] [ 9.33294278e-18 2.95909802e-01 1.04597853e-28] [-2.56265406e-01 -1.47954901e-01 2.83285853e-29] [ 3.25511250e-01 -7.92135567e-18 -4.13989703e-03] [-1.62755625e-01 2.81901012e-01 -4.13989703e-03] [-1.62755625e-01 -2.81901012e-01 -4.13989703e-03] [ 1.62755625e-01 -2.81901012e-01 4.13989703e-03] [-3.25511250e-01 7.92135567e-18 4.13989703e-03] [ 1.62755625e-01 2.81901012e-01 4.13989703e-03]] stress = [ 2.32839176e-03 2.32839176e-03 7.11275208e-03 4.05629744e-27 2.00734664e-27 -1.35253495e-21] energy per atom = -5.6265345489401675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0