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 16:29:02 -101.276800 1.344091 BFGS: 1 16:29:02 -101.418829 1.396344 BFGS: 2 16:29:02 -101.613704 1.399322 BFGS: 3 16:29:02 -101.755126 1.360967 BFGS: 4 16:29:02 -101.881556 1.301609 BFGS: 5 16:29:02 -102.003088 1.229103 BFGS: 6 16:29:02 -102.120468 1.146746 BFGS: 7 16:29:02 -102.235156 1.056436 BFGS: 8 16:29:02 -102.347710 0.970971 BFGS: 9 16:29:02 -102.453283 0.907535 BFGS: 10 16:29:02 -102.551940 0.840229 BFGS: 11 16:29:02 -102.642232 0.768135 BFGS: 12 16:29:02 -102.723148 0.691294 BFGS: 13 16:29:02 -102.793657 0.609657 BFGS: 14 16:29:02 -102.852714 0.523156 BFGS: 15 16:29:02 -102.899253 0.431774 BFGS: 16 16:29:02 -102.932202 0.335558 BFGS: 17 16:29:02 -102.949922 0.303460 BFGS: 18 16:29:02 -102.954546 0.348003 BFGS: 19 16:29:02 -102.957285 0.393823 BFGS: 20 16:29:03 -102.968634 0.557492 BFGS: 21 16:29:03 -102.982592 0.689709 BFGS: 22 16:29:03 -102.995918 0.739293 BFGS: 23 16:29:03 -103.007310 0.723573 BFGS: 24 16:29:03 -103.017183 0.658288 BFGS: 25 16:29:03 -103.025113 0.542279 BFGS: 26 16:29:03 -103.029463 0.396456 BFGS: 27 16:29:03 -103.031012 0.331799 BFGS: 28 16:29:03 -103.002655 0.290236 BFGS: 29 16:29:03 -103.032253 0.300980 BFGS: 30 16:29:03 -103.032428 0.305066 BFGS: 31 16:29:03 -103.002536 0.329477 BFGS: 32 16:29:03 -103.002971 0.317274 BFGS: 33 16:29:03 -103.031538 0.310285 BFGS: 34 16:29:03 -103.032525 0.314793 BFGS: 35 16:29:03 -103.002494 0.323052 BFGS: 36 16:29:03 -103.003016 0.317518 BFGS: 37 16:29:03 -103.031479 0.316777 BFGS: 38 16:29:03 -103.032574 0.315542 BFGS: 39 16:29:03 -103.002547 0.320147 BFGS: 40 16:29:03 -103.003077 0.317061 BFGS: 41 16:29:03 -103.031529 0.318337 BFGS: 42 16:29:03 -103.032621 0.315541 BFGS: 43 16:29:03 -103.002601 0.319178 BFGS: 44 16:29:03 -103.003134 0.316786 BFGS: 45 16:29:03 -103.031581 0.318555 BFGS: 46 16:29:03 -103.032665 0.315400 BFGS: 47 16:29:03 -103.002652 0.318775 BFGS: 48 16:29:03 -103.003187 0.316585 BFGS: 49 16:29:03 -103.031628 0.318437 BFGS: 50 16:29:03 -103.032706 0.315233 BFGS: 51 16:29:03 -103.002701 0.318537 BFGS: 52 16:29:03 -103.003237 0.316410 BFGS: 53 16:29:03 -103.031672 0.318243 BFGS: 54 16:29:04 -103.032745 0.315066 BFGS: 55 16:29:04 -103.002747 0.318348 BFGS: 56 16:29:04 -103.003284 0.316249 BFGS: 57 16:29:04 -103.031712 0.318040 BFGS: 58 16:29:04 -103.032781 0.314905 BFGS: 59 16:29:04 -103.002791 0.318179 BFGS: 60 16:29:04 -103.003329 0.316097 BFGS: 61 16:29:04 -103.031750 0.317845 BFGS: 62 16:29:04 -103.032816 0.314752 BFGS: 63 16:29:04 -103.002832 0.318021 BFGS: 64 16:29:04 -103.003371 0.315952 BFGS: 65 16:29:04 -103.031786 0.317661 BFGS: 66 16:29:04 -103.032848 0.314607 BFGS: 67 16:29:04 -103.002872 0.317870 BFGS: 68 16:29:04 -103.003410 0.315813 BFGS: 69 16:29:04 -103.031819 0.317487 BFGS: 70 16:29:04 -103.032879 0.314467 BFGS: 71 16:29:04 -103.002910 0.317727 BFGS: 72 16:29:04 -103.003448 0.315681 BFGS: 73 16:29:04 -103.031851 0.317321 BFGS: 74 16:29:04 -103.032909 0.314334 BFGS: 75 16:29:04 -103.002946 0.317589 BFGS: 76 16:29:04 -103.003485 0.315554 BFGS: 77 16:29:04 -103.031882 0.317164 BFGS: 78 16:29:04 -103.032937 0.314207 BFGS: 79 16:29:04 -103.002980 0.317456 BFGS: 80 16:29:04 -103.003519 0.315432 BFGS: 81 16:29:04 -103.031910 0.317014 BFGS: 82 16:29:04 -103.032964 0.314084 BFGS: 83 16:29:04 -103.003013 0.317329 BFGS: 84 16:29:04 -103.003552 0.315314 BFGS: 85 16:29:04 -103.031938 0.316871 BFGS: 86 16:29:05 -103.032990 0.313966 BFGS: 87 16:29:05 -103.003045 0.317207 BFGS: 88 16:29:05 -103.003584 0.315202 BFGS: 89 16:29:05 -103.031965 0.316733 BFGS: 90 16:29:05 -103.033015 0.313853 BFGS: 91 16:29:05 -103.003076 0.317089 BFGS: 92 16:29:05 -103.003614 0.315093 BFGS: 93 16:29:05 -103.031990 0.316600 BFGS: 94 16:29:05 -103.033038 0.313744 BFGS: 95 16:29:05 -103.003105 0.316975 BFGS: 96 16:29:05 -103.003644 0.314988 BFGS: 97 16:29:05 -103.032015 0.316473 BFGS: 98 16:29:05 -103.033061 0.313638 BFGS: 99 16:29:05 -103.003133 0.316865 BFGS: 100 16:29:05 -103.003672 0.314886 BFGS: 101 16:29:05 -103.032038 0.316350 BFGS: 102 16:29:05 -103.033084 0.313536 BFGS: 103 16:29:05 -103.003161 0.316759 BFGS: 104 16:29:05 -103.003699 0.314788 BFGS: 105 16:29:05 -103.032061 0.316231 BFGS: 106 16:29:05 -103.033105 0.313438 BFGS: 107 16:29:05 -103.003187 0.316656 BFGS: 108 16:29:05 -103.003726 0.314693 BFGS: 109 16:29:05 -103.032083 0.316117 BFGS: 110 16:29:05 -103.033126 0.313342 BFGS: 111 16:29:05 -103.003213 0.316557 BFGS: 112 16:29:05 -103.003751 0.314601 BFGS: 113 16:29:05 -103.032104 0.316005 BFGS: 114 16:29:05 -103.033146 0.313249 BFGS: 115 16:29:05 -103.003237 0.316460 BFGS: 116 16:29:05 -103.003776 0.314512 BFGS: 117 16:29:05 -103.032125 0.315898 BFGS: 118 16:29:05 -103.033165 0.313160 BFGS: 119 16:29:05 -103.003261 0.316367 BFGS: 120 16:29:06 -103.003800 0.314425 BFGS: 121 16:29:06 -103.032145 0.315793 BFGS: 122 16:29:06 -103.033184 0.313072 BFGS: 123 16:29:06 -103.003284 0.316276 BFGS: 124 16:29:06 -103.003823 0.314341 BFGS: 125 16:29:06 -103.032164 0.315692 BFGS: 126 16:29:06 -103.033202 0.312987 BFGS: 127 16:29:06 -103.003307 0.316188 BFGS: 128 16:29:06 -103.003845 0.314259 BFGS: 129 16:29:06 -103.032183 0.315593 BFGS: 130 16:29:06 -103.033220 0.312905 BFGS: 131 16:29:06 -103.003329 0.316102 BFGS: 132 16:29:06 -103.003867 0.314179 BFGS: 133 16:29:06 -103.032201 0.315497 BFGS: 134 16:29:06 -103.033237 0.312824 BFGS: 135 16:29:06 -103.003350 0.316018 BFGS: 136 16:29:06 -103.003889 0.314101 BFGS: 137 16:29:06 -103.032219 0.315404 BFGS: 138 16:29:06 -103.033254 0.312746 BFGS: 139 16:29:06 -103.003371 0.315937 BFGS: 140 16:29:06 -103.003909 0.314026 BFGS: 141 16:29:06 -103.032236 0.315313 BFGS: 142 16:29:06 -103.033270 0.312670 BFGS: 143 16:29:06 -103.003391 0.315857 BFGS: 144 16:29:06 -103.003929 0.313952 BFGS: 145 16:29:06 -103.032253 0.315224 BFGS: 146 16:29:06 -103.033286 0.312595 BFGS: 147 16:29:06 -103.003411 0.315780 BFGS: 148 16:29:06 -103.003949 0.313880 BFGS: 149 16:29:06 -103.032269 0.315138 BFGS: 150 16:29:06 -103.033302 0.312523 BFGS: 151 16:29:06 -103.003430 0.315705 BFGS: 152 16:29:07 -103.003968 0.313810 BFGS: 153 16:29:07 -103.032285 0.315053 BFGS: 154 16:29:07 -103.033317 0.312452 BFGS: 155 16:29:07 -103.003449 0.315631 BFGS: 156 16:29:07 -103.003987 0.313741 BFGS: 157 16:29:07 -103.032301 0.314971 BFGS: 158 16:29:07 -103.033332 0.312383 BFGS: 159 16:29:07 -103.003467 0.315559 BFGS: 160 16:29:07 -103.004005 0.313674 BFGS: 161 16:29:07 -103.032316 0.314890 BFGS: 162 16:29:07 -103.033346 0.312315 BFGS: 163 16:29:07 -103.003485 0.315489 BFGS: 164 16:29:07 -103.004023 0.313608 BFGS: 165 16:29:07 -103.032331 0.314812 BFGS: 166 16:29:07 -103.033360 0.312249 BFGS: 167 16:29:07 -103.003502 0.315420 BFGS: 168 16:29:07 -103.004040 0.313544 BFGS: 169 16:29:07 -103.032346 0.314735 BFGS: 170 16:29:07 -103.033374 0.312184 BFGS: 171 16:29:07 -103.003519 0.315353 BFGS: 172 16:29:07 -103.004058 0.313482 BFGS: 173 16:29:07 -103.032360 0.314660 BFGS: 174 16:29:07 -103.033387 0.312120 BFGS: 175 16:29:07 -103.003536 0.315287 BFGS: 176 16:29:07 -103.004074 0.313420 BFGS: 177 16:29:07 -103.032374 0.314586 BFGS: 178 16:29:07 -103.033401 0.312058 BFGS: 179 16:29:07 -103.003553 0.315222 BFGS: 180 16:29:07 -103.004091 0.313360 BFGS: 181 16:29:07 -103.032388 0.314514 BFGS: 182 16:29:07 -103.033414 0.311997 BFGS: 183 16:29:07 -103.003569 0.315159 BFGS: 184 16:29:07 -103.004107 0.313301 BFGS: 185 16:29:07 -103.032401 0.314443 BFGS: 186 16:29:07 -103.033426 0.311938 BFGS: 187 16:29:08 -103.003584 0.315097 BFGS: 188 16:29:08 -103.004122 0.313243 BFGS: 189 16:29:08 -103.032414 0.314374 BFGS: 190 16:29:08 -103.033439 0.311879 BFGS: 191 16:29:08 -103.003600 0.315037 BFGS: 192 16:29:08 -103.004138 0.313186 BFGS: 193 16:29:08 -103.032427 0.314306 BFGS: 194 16:29:08 -103.033451 0.311822 BFGS: 195 16:29:08 -103.003615 0.314977 BFGS: 196 16:29:08 -103.004153 0.313131 BFGS: 197 16:29:08 -103.032440 0.314239 BFGS: 198 16:29:08 -103.033463 0.311766 BFGS: 199 16:29:08 -103.003629 0.314919 BFGS: 200 16:29:08 -103.004167 0.313076 BFGS: 201 16:29:08 -103.032452 0.314174 BFGS: 202 16:29:08 -103.033474 0.311710 BFGS: 203 16:29:08 -103.003644 0.314862 BFGS: 204 16:29:08 -103.004182 0.313022 BFGS: 205 16:29:08 -103.032464 0.314110 BFGS: 206 16:29:08 -103.033486 0.311656 BFGS: 207 16:29:08 -103.003658 0.314805 BFGS: 208 16:29:08 -103.004196 0.312970 BFGS: 209 16:29:08 -103.032476 0.314047 BFGS: 210 16:29:08 -103.033497 0.311603 BFGS: 211 16:29:08 -103.003672 0.314750 BFGS: 212 16:29:08 -103.004210 0.312918 BFGS: 213 16:29:08 -103.032488 0.313985 BFGS: 214 16:29:08 -103.033508 0.311550 BFGS: 215 16:29:08 -103.003686 0.314696 BFGS: 216 16:29:08 -103.004224 0.312867 BFGS: 217 16:29:08 -103.032499 0.313925 BFGS: 218 16:29:08 -103.033519 0.311499 BFGS: 219 16:29:08 -103.003699 0.314643 BFGS: 220 16:29:08 -103.004237 0.312817 BFGS: 221 16:29:08 -103.032510 0.313865 BFGS: 222 16:29:08 -103.033530 0.311448 BFGS: 223 16:29:09 -103.003713 0.314590 BFGS: 224 16:29:09 -103.004250 0.312768 BFGS: 225 16:29:09 -103.032521 0.313806 BFGS: 226 16:29:09 -103.033540 0.311399 BFGS: 227 16:29:09 -103.003726 0.314539 BFGS: 228 16:29:09 -103.004263 0.312720 BFGS: 229 16:29:09 -103.032532 0.313749 BFGS: 230 16:29:09 -103.033551 0.311350 BFGS: 231 16:29:09 -103.003738 0.314488 BFGS: 232 16:29:09 -103.004276 0.312672 BFGS: 233 16:29:09 -103.032543 0.313692 BFGS: 234 16:29:09 -103.033561 0.311301 BFGS: 235 16:29:09 -103.003751 0.314439 BFGS: 236 16:29:09 -103.004289 0.312625 BFGS: 237 16:29:09 -103.032553 0.313636 BFGS: 238 16:29:09 -103.033571 0.311254 BFGS: 239 16:29:09 -103.003763 0.314390 BFGS: 240 16:29:09 -103.004301 0.312579 BFGS: 241 16:29:09 -103.032564 0.313581 BFGS: 242 16:29:09 -103.033581 0.311207 BFGS: 243 16:29:09 -103.003776 0.314341 BFGS: 244 16:29:09 -103.004313 0.312534 BFGS: 245 16:29:09 -103.032574 0.313527 BFGS: 246 16:29:09 -103.033590 0.311161 BFGS: 247 16:29:09 -103.003788 0.314294 BFGS: 248 16:29:09 -103.004325 0.312489 BFGS: 249 16:29:09 -103.032584 0.313474 BFGS: 250 16:29:09 -103.033600 0.311116 BFGS: 251 16:29:09 -103.003799 0.314247 BFGS: 252 16:29:09 -103.004337 0.312445 BFGS: 253 16:29:09 -103.032594 0.313421 BFGS: 254 16:29:09 -103.033609 0.311072 BFGS: 255 16:29:09 -103.003811 0.314201 BFGS: 256 16:29:09 -103.004349 0.312402 BFGS: 257 16:29:09 -103.032604 0.313370 BFGS: 258 16:29:09 -103.033619 0.311028 BFGS: 259 16:29:10 -103.003823 0.314156 BFGS: 260 16:29:10 -103.004360 0.312360 BFGS: 261 16:29:10 -103.032613 0.313319 BFGS: 262 16:29:10 -103.033628 0.310984 BFGS: 263 16:29:10 -103.003834 0.314111 BFGS: 264 16:29:10 -103.004371 0.312317 BFGS: 265 16:29:10 -103.032623 0.313269 BFGS: 266 16:29:10 -103.033637 0.310942 BFGS: 267 16:29:10 -103.003845 0.314067 BFGS: 268 16:29:10 -103.004383 0.312276 BFGS: 269 16:29:10 -103.032632 0.313220 BFGS: 270 16:29:10 -103.033646 0.310900 BFGS: 271 16:29:10 -103.003856 0.314024 BFGS: 272 16:29:10 -103.004394 0.312235 BFGS: 273 16:29:10 -103.032641 0.313171 BFGS: 274 16:29:10 -103.033654 0.310858 BFGS: 275 16:29:10 -103.003867 0.313981 BFGS: 276 16:29:10 -103.004404 0.312195 BFGS: 277 16:29:10 -103.032650 0.313123 BFGS: 278 16:29:10 -103.033663 0.310817 BFGS: 279 16:29:10 -103.003877 0.313939 BFGS: 280 16:29:10 -103.004415 0.312155 BFGS: 281 16:29:10 -103.032659 0.313076 BFGS: 282 16:29:10 -103.033671 0.310777 BFGS: 283 16:29:10 -103.003888 0.313897 BFGS: 284 16:29:10 -103.004426 0.312116 BFGS: 285 16:29:10 -103.032668 0.313029 BFGS: 286 16:29:10 -103.033680 0.310737 BFGS: 287 16:29:10 -103.003898 0.313856 BFGS: 288 16:29:10 -103.004436 0.312077 BFGS: 289 16:29:10 -103.032677 0.312983 BFGS: 290 16:29:10 -103.033688 0.310698 BFGS: 291 16:29:10 -103.003909 0.313816 BFGS: 292 16:29:10 -103.004446 0.312039 BFGS: 293 16:29:10 -103.032685 0.312938 BFGS: 294 16:29:10 -103.033696 0.310659 BFGS: 295 16:29:10 -103.003919 0.313776 BFGS: 296 16:29:11 -103.004456 0.312001 BFGS: 297 16:29:11 -103.032694 0.312893 BFGS: 298 16:29:11 -103.033704 0.310621 BFGS: 299 16:29:11 -103.003929 0.313737 BFGS: 300 16:29:11 -103.004466 0.311964 BFGS: 301 16:29:11 -103.032702 0.312848 BFGS: 302 16:29:11 -103.033712 0.310583 BFGS: 303 16:29:11 -103.003939 0.313698 BFGS: 304 16:29:11 -103.004476 0.311927 BFGS: 305 16:29:11 -103.032710 0.312805 BFGS: 306 16:29:11 -103.033720 0.310546 BFGS: 307 16:29:11 -103.003948 0.313659 BFGS: 308 16:29:11 -103.004486 0.311891 BFGS: 309 16:29:11 -103.032719 0.312762 BFGS: 310 16:29:11 -103.033728 0.310509 BFGS: 311 16:29:11 -103.003958 0.313621 BFGS: 312 16:29:11 -103.004495 0.311855 BFGS: 313 16:29:11 -103.032727 0.312719 BFGS: 314 16:29:11 -103.033735 0.310473 BFGS: 315 16:29:11 -103.003967 0.313584 BFGS: 316 16:29:11 -103.004505 0.311820 BFGS: 317 16:29:11 -103.032734 0.312677 BFGS: 318 16:29:11 -103.033743 0.310437 BFGS: 319 16:29:11 -103.003977 0.313547 BFGS: 320 16:29:11 -103.004514 0.311785 BFGS: 321 16:29:11 -103.032742 0.312636 BFGS: 322 16:29:11 -103.033750 0.310401 BFGS: 323 16:29:11 -103.003986 0.313510 BFGS: 324 16:29:11 -103.004523 0.311763 BFGS: 325 16:29:11 -103.032748 0.312580 BFGS: 326 16:29:11 -103.033757 0.310359 BFGS: 327 16:29:11 -103.003995 0.313478 BFGS: 328 16:29:11 -103.004533 0.311726 BFGS: 329 16:29:11 -103.032756 0.312537 BFGS: 330 16:29:11 -103.033765 0.310325 BFGS: 331 16:29:11 -103.004004 0.313443 BFGS: 332 16:29:12 -103.004542 0.311691 BFGS: 333 16:29:12 -103.032764 0.312498 BFGS: 334 16:29:12 -103.033772 0.310291 BFGS: 335 16:29:12 -103.004013 0.313407 BFGS: 336 16:29:12 -103.004551 0.311657 BFGS: 337 16:29:12 -103.032772 0.312460 BFGS: 338 16:29:12 -103.033779 0.310258 BFGS: 339 16:29:12 -103.004022 0.313372 BFGS: 340 16:29:12 -103.004559 0.311622 BFGS: 341 16:29:12 -103.032779 0.312422 BFGS: 342 16:29:12 -103.033786 0.310225 BFGS: 343 16:29:12 -103.004031 0.313338 BFGS: 344 16:29:12 -103.004568 0.311588 BFGS: 345 16:29:12 -103.032787 0.312386 BFGS: 346 16:29:12 -103.033793 0.310193 BFGS: 347 16:29:12 -103.004039 0.313303 BFGS: 348 16:29:12 -103.004577 0.311555 BFGS: 349 16:29:12 -103.032794 0.312350 BFGS: 350 16:29:12 -103.033800 0.310161 BFGS: 351 16:29:12 -103.004048 0.313269 BFGS: 352 16:29:12 -103.004585 0.311522 BFGS: 353 16:29:12 -103.032802 0.312314 BFGS: 354 16:29:12 -103.033807 0.310129 BFGS: 355 16:29:12 -103.004056 0.313235 BFGS: 356 16:29:12 -103.004594 0.311489 BFGS: 357 16:29:12 -103.032809 0.312279 BFGS: 358 16:29:12 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9695 16:33:29 -103.005747 0.306953 BFGS: 9696 16:33:29 -103.035325 0.305475 BFGS: 9697 16:33:29 -103.005800 0.306908 BFGS: 9698 16:33:29 -103.035334 0.305489 BFGS: 9699 16:33:29 -103.035339 0.305497 BFGS: 9700 16:33:29 -103.005210 0.308533 BFGS: 9701 16:33:29 -103.005687 0.307126 BFGS: 9702 16:33:29 -103.033776 0.307951 BFGS: 9703 16:33:29 -103.034978 0.305514 BFGS: 9704 16:33:29 -103.005358 0.307990 BFGS: 9705 16:33:29 -103.035289 0.305428 BFGS: 9706 16:33:29 -103.005740 0.307006 BFGS: 9707 16:33:29 -103.035330 0.305476 BFGS: 9708 16:33:29 -103.005795 0.306929 BFGS: 9709 16:33:29 -103.035338 0.305496 BFGS: 9710 16:33:29 -103.005806 0.306923 BFGS: 9711 16:33:29 -103.005810 0.306921 BFGS: 9712 16:33:29 -103.033958 0.308141 BFGS: 9713 16:33:29 -103.034940 0.305742 BFGS: 9714 16:33:30 -103.005365 0.307755 BFGS: 9715 16:33:30 -103.035277 0.305440 BFGS: 9716 16:33:30 -103.005749 0.306961 BFGS: 9717 16:33:30 -103.035321 0.305468 BFGS: 9718 16:33:30 -103.005804 0.306909 BFGS: 9719 16:33:30 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0.307182 BFGS: 9744 16:33:30 -103.033799 0.307421 BFGS: 9745 16:33:30 -103.034981 0.305394 BFGS: 9746 16:33:30 -103.005349 0.308170 BFGS: 9747 16:33:30 -103.035290 0.305426 BFGS: 9748 16:33:30 -103.005739 0.307054 BFGS: 9749 16:33:30 -103.035331 0.305490 BFGS: 9750 16:33:31 -103.005795 0.306953 BFGS: 9751 16:33:31 -103.035339 0.305512 BFGS: 9752 16:33:31 -103.005806 0.306941 BFGS: 9753 16:33:31 -103.005810 0.306937 BFGS: 9754 16:33:31 -103.033967 0.307684 BFGS: 9755 16:33:31 -103.034943 0.305607 BFGS: 9756 16:33:31 -103.005357 0.307936 BFGS: 9757 16:33:31 -103.035279 0.305434 BFGS: 9758 16:33:31 -103.005748 0.307013 BFGS: 9759 16:33:31 -103.035322 0.305480 BFGS: 9760 16:33:31 -103.005804 0.306932 BFGS: 9761 16:33:31 -103.035331 0.305501 BFGS: 9762 16:33:31 -103.035336 0.305513 BFGS: 9763 16:33:31 -103.005205 0.308791 BFGS: 9764 16:33:31 -103.005688 0.307203 BFGS: 9765 16:33:31 -103.033805 0.307298 BFGS: 9766 16:33:31 -103.034982 0.305368 BFGS: 9767 16:33:31 -103.005347 0.308219 BFGS: 9768 16:33:31 -103.035291 0.305430 BFGS: 9769 16:33:31 -103.005739 0.307070 BFGS: 9770 16:33:31 -103.035332 0.305497 BFGS: 9771 16:33:31 -103.005795 0.306963 BFGS: 9772 16:33:31 -103.035340 0.305520 BFGS: 9773 16:33:31 -103.005806 0.306950 BFGS: 9774 16:33:31 -103.005810 0.306945 BFGS: 9775 16:33:31 -103.033971 0.307554 BFGS: 9776 16:33:31 -103.034944 0.305570 BFGS: 9777 16:33:31 -103.005354 0.307992 BFGS: 9778 16:33:31 -103.035279 0.305435 BFGS: 9779 16:33:31 -103.005747 0.307030 BFGS: 9780 16:33:31 -103.035323 0.305486 BFGS: 9781 16:33:31 -103.005803 0.306941 BFGS: 9782 16:33:31 -103.035331 0.305508 BFGS: 9783 16:33:31 -103.035337 0.305521 BFGS: 9784 16:33:31 -103.005205 0.308826 BFGS: 9785 16:33:31 -103.005688 0.307217 BFGS: 9786 16:33:31 -103.033808 0.307224 BFGS: 9787 16:33:32 -103.034983 0.305354 BFGS: 9788 16:33:32 -103.005346 0.308251 BFGS: 9789 16:33:32 -103.035291 0.305433 BFGS: 9790 16:33:32 -103.005739 0.307081 BFGS: 9791 16:33:32 -103.035332 0.305503 BFGS: 9792 16:33:32 -103.005795 0.306970 BFGS: 9793 16:33:32 -103.035340 0.305526 BFGS: 9794 16:33:32 -103.005806 0.306956 BFGS: 9795 16:33:32 -103.005810 0.306951 BFGS: 9796 16:33:32 -103.033973 0.307468 BFGS: 9797 16:33:32 -103.034945 0.305546 BFGS: 9798 16:33:32 -103.005353 0.308031 BFGS: 9799 16:33:32 -103.035280 0.305437 BFGS: 9800 16:33:32 -103.005747 0.307043 BFGS: 9801 16:33:32 -103.035323 0.305491 BFGS: 9802 16:33:32 -103.005803 0.306948 BFGS: 9803 16:33:32 -103.035332 0.305513 BFGS: 9804 16:33:32 -103.035337 0.305526 BFGS: 9805 16:33:32 -103.005205 0.308848 BFGS: 9806 16:33:32 -103.005688 0.307227 BFGS: 9807 16:33:32 -103.033811 0.307179 BFGS: 9808 16:33:32 -103.034983 0.305346 BFGS: 9809 16:33:32 -103.005346 0.308271 BFGS: 9810 16:33:32 -103.035292 0.305436 BFGS: 9811 16:33:32 -103.005739 0.307088 BFGS: 9812 16:33:32 -103.035332 0.305507 BFGS: 9813 16:33:32 -103.005795 0.306975 BFGS: 9814 16:33:32 -103.035340 0.305530 BFGS: 9815 16:33:32 -103.005806 0.306960 BFGS: 9816 16:33:32 -103.005810 0.306955 BFGS: 9817 16:33:32 -103.033975 0.307413 BFGS: 9818 16:33:32 -103.034946 0.305532 BFGS: 9819 16:33:32 -103.005352 0.308055 BFGS: 9820 16:33:32 -103.035280 0.305438 BFGS: 9821 16:33:32 -103.005747 0.307052 BFGS: 9822 16:33:32 -103.035323 0.305494 BFGS: 9823 16:33:33 -103.005804 0.306953 BFGS: 9824 16:33:33 -103.035332 0.305517 BFGS: 9825 16:33:33 -103.035338 0.305530 BFGS: 9826 16:33:33 -103.005205 0.308862 BFGS: 9827 16:33:33 -103.005688 0.307233 BFGS: 9828 16:33:33 -103.033812 0.307154 BFGS: 9829 16:33:33 -103.034984 0.305342 BFGS: 9830 16:33:33 -103.005345 0.308283 BFGS: 9831 16:33:33 -103.035292 0.305438 BFGS: 9832 16:33:33 -103.005739 0.307093 BFGS: 9833 16:33:33 -103.035333 0.305510 BFGS: 9834 16:33:33 -103.005795 0.306979 BFGS: 9835 16:33:33 -103.035341 0.305533 BFGS: 9836 16:33:33 -103.005807 0.306963 BFGS: 9837 16:33:33 -103.005810 0.306958 BFGS: 9838 16:33:33 -103.033976 0.307379 BFGS: 9839 16:33:33 -103.034946 0.305523 BFGS: 9840 16:33:33 -103.005351 0.308071 BFGS: 9841 16:33:33 -103.035281 0.305439 BFGS: 9842 16:33:33 -103.005747 0.307057 BFGS: 9843 16:33:33 -103.035324 0.305496 BFGS: 9844 16:33:33 -103.005804 0.306956 BFGS: 9845 16:33:33 -103.035333 0.305519 BFGS: 9846 16:33:33 -103.035338 0.305532 BFGS: 9847 16:33:33 -103.005205 0.308870 BFGS: 9848 16:33:33 -103.005689 0.307237 BFGS: 9849 16:33:33 -103.033813 0.307139 BFGS: 9850 16:33:33 -103.034984 0.305339 BFGS: 9851 16:33:33 -103.005345 0.308291 BFGS: 9852 16:33:33 -103.035293 0.305440 BFGS: 9853 16:33:33 -103.005739 0.307097 BFGS: 9854 16:33:33 -103.035333 0.305512 BFGS: 9855 16:33:33 -103.005795 0.306981 BFGS: 9856 16:33:33 -103.035341 0.305535 BFGS: 9857 16:33:33 -103.005807 0.306965 BFGS: 9858 16:33:33 -103.005811 0.306960 BFGS: 9859 16:33:33 -103.033977 0.307356 BFGS: 9860 16:33:34 -103.034947 0.305516 BFGS: 9861 16:33:34 -103.005351 0.308082 BFGS: 9862 16:33:34 -103.035281 0.305440 BFGS: 9863 16:33:34 -103.005747 0.307061 BFGS: 9864 16:33:34 -103.035324 0.305498 BFGS: 9865 16:33:34 -103.005804 0.306958 BFGS: 9866 16:33:34 -103.035333 0.305521 BFGS: 9867 16:33:34 -103.035339 0.305534 BFGS: 9868 16:33:34 -103.005205 0.308875 BFGS: 9869 16:33:34 -103.005689 0.307239 BFGS: 9870 16:33:34 -103.033814 0.307131 BFGS: 9871 16:33:34 -103.034985 0.305338 BFGS: 9872 16:33:34 -103.005345 0.308295 BFGS: 9873 16:33:34 -103.035293 0.305441 BFGS: 9874 16:33:34 -103.005739 0.307098 BFGS: 9875 16:33:34 -103.035333 0.305514 BFGS: 9876 16:33:34 -103.005796 0.306983 BFGS: 9877 16:33:34 -103.035341 0.305536 BFGS: 9878 16:33:34 -103.005807 0.306967 BFGS: 9879 16:33:34 -103.005811 0.306961 BFGS: 9880 16:33:34 -103.033977 0.307343 BFGS: 9881 16:33:34 -103.034947 0.305513 BFGS: 9882 16:33:34 -103.005351 0.308088 BFGS: 9883 16:33:34 -103.035281 0.305440 BFGS: 9884 16:33:34 -103.005747 0.307063 BFGS: 9885 16:33:34 -103.035325 0.305499 BFGS: 9886 16:33:34 -103.005804 0.306959 BFGS: 9887 16:33:34 -103.035333 0.305522 BFGS: 9888 16:33:34 -103.035339 0.305535 BFGS: 9889 16:33:34 -103.005205 0.308878 BFGS: 9890 16:33:34 -103.005689 0.307241 BFGS: 9891 16:33:34 -103.033815 0.307127 BFGS: 9892 16:33:34 -103.034985 0.305338 BFGS: 9893 16:33:34 -103.005346 0.308297 BFGS: 9894 16:33:34 -103.035293 0.305442 BFGS: 9895 16:33:34 -103.005740 0.307100 BFGS: 9896 16:33:34 -103.035334 0.305514 BFGS: 9897 16:33:35 -103.005796 0.306984 BFGS: 9898 16:33:35 -103.035342 0.305537 BFGS: 9899 16:33:35 -103.005807 0.306967 BFGS: 9900 16:33:35 -103.005811 0.306962 BFGS: 9901 16:33:35 -103.033978 0.307334 BFGS: 9902 16:33:35 -103.034947 0.305510 BFGS: 9903 16:33:35 -103.005351 0.308093 BFGS: 9904 16:33:35 -103.035282 0.305441 BFGS: 9905 16:33:35 -103.005748 0.307065 BFGS: 9906 16:33:35 -103.035325 0.305499 BFGS: 9907 16:33:35 -103.005804 0.306960 BFGS: 9908 16:33:35 -103.035334 0.305523 BFGS: 9909 16:33:35 -103.035339 0.305536 BFGS: 9910 16:33:35 -103.005206 0.308879 BFGS: 9911 16:33:35 -103.005689 0.307242 BFGS: 9912 16:33:35 -103.033815 0.307126 BFGS: 9913 16:33:35 -103.034985 0.305338 BFGS: 9914 16:33:35 -103.005346 0.308298 BFGS: 9915 16:33:35 -103.035294 0.305442 BFGS: 9916 16:33:35 -103.005740 0.307100 BFGS: 9917 16:33:35 -103.035334 0.305515 BFGS: 9918 16:33:35 -103.005796 0.306984 BFGS: 9919 16:33:35 -103.035342 0.305538 BFGS: 9920 16:33:35 -103.005808 0.306968 BFGS: 9921 16:33:35 -103.005811 0.306963 BFGS: 9922 16:33:35 -103.033978 0.307329 BFGS: 9923 16:33:35 -103.034948 0.305509 BFGS: 9924 16:33:35 -103.005351 0.308096 BFGS: 9925 16:33:35 -103.035282 0.305441 BFGS: 9926 16:33:35 -103.005748 0.307066 BFGS: 9927 16:33:35 -103.035325 0.305500 BFGS: 9928 16:33:35 -103.005805 0.306961 BFGS: 9929 16:33:35 -103.035334 0.305523 BFGS: 9930 16:33:35 -103.035340 0.305536 BFGS: 9931 16:33:35 -103.005206 0.308880 BFGS: 9932 16:33:35 -103.005690 0.307242 BFGS: 9933 16:33:36 -103.033816 0.307124 BFGS: 9934 16:33:36 -103.034986 0.305338 BFGS: 9935 16:33:36 -103.005346 0.308299 BFGS: 9936 16:33:36 -103.035294 0.305442 BFGS: 9937 16:33:36 -103.005740 0.307101 BFGS: 9938 16:33:36 -103.035334 0.305515 BFGS: 9939 16:33:36 -103.005797 0.306984 BFGS: 9940 16:33:36 -103.035342 0.305538 BFGS: 9941 16:33:36 -103.005808 0.306968 BFGS: 9942 16:33:36 -103.005812 0.306963 BFGS: 9943 16:33:36 -103.033979 0.307327 BFGS: 9944 16:33:36 -103.034948 0.305509 BFGS: 9945 16:33:36 -103.005351 0.308097 BFGS: 9946 16:33:36 -103.035282 0.305441 BFGS: 9947 16:33:36 -103.005748 0.307067 BFGS: 9948 16:33:36 -103.035326 0.305500 BFGS: 9949 16:33:36 -103.005805 0.306961 BFGS: 9950 16:33:36 -103.035334 0.305523 BFGS: 9951 16:33:36 -103.035340 0.305536 BFGS: 9952 16:33:36 -103.005206 0.308880 BFGS: 9953 16:33:36 -103.005690 0.307243 BFGS: 9954 16:33:36 -103.033816 0.307123 BFGS: 9955 16:33:36 -103.034986 0.305338 BFGS: 9956 16:33:36 -103.005346 0.308300 BFGS: 9957 16:33:36 -103.035294 0.305442 BFGS: 9958 16:33:36 -103.005740 0.307101 BFGS: 9959 16:33:36 -103.035335 0.305515 BFGS: 9960 16:33:36 -103.005797 0.306984 BFGS: 9961 16:33:36 -103.035343 0.305538 BFGS: 9962 16:33:36 -103.005808 0.306968 BFGS: 9963 16:33:36 -103.005812 0.306963 BFGS: 9964 16:33:36 -103.033979 0.307326 BFGS: 9965 16:33:36 -103.034949 0.305509 BFGS: 9966 16:33:36 -103.005351 0.308097 BFGS: 9967 16:33:36 -103.035283 0.305441 BFGS: 9968 16:33:36 -103.005748 0.307067 BFGS: 9969 16:33:36 -103.035326 0.305500 BFGS: 9970 16:33:37 -103.005805 0.306961 BFGS: 9971 16:33:37 -103.035335 0.305523 BFGS: 9972 16:33:37 -103.035340 0.305536 BFGS: 9973 16:33:37 -103.005206 0.308881 BFGS: 9974 16:33:37 -103.005690 0.307243 BFGS: 9975 16:33:37 -103.033816 0.307123 BFGS: 9976 16:33:37 -103.034986 0.305338 BFGS: 9977 16:33:37 -103.005347 0.308300 BFGS: 9978 16:33:37 -103.035295 0.305442 BFGS: 9979 16:33:37 -103.005741 0.307101 BFGS: 9980 16:33:37 -103.035335 0.305515 BFGS: 9981 16:33:37 -103.005797 0.306984 BFGS: 9982 16:33:37 -103.035343 0.305538 BFGS: 9983 16:33:37 -103.005809 0.306968 BFGS: 9984 16:33:37 -103.005812 0.306963 BFGS: 9985 16:33:37 -103.033980 0.307325 BFGS: 9986 16:33:37 -103.034949 0.305508 BFGS: 9987 16:33:37 -103.005352 0.308097 BFGS: 9988 16:33:37 -103.035283 0.305441 BFGS: 9989 16:33:37 -103.005749 0.307067 BFGS: 9990 16:33:37 -103.035326 0.305500 BFGS: 9991 16:33:37 -103.005805 0.306961 BFGS: 9992 16:33:37 -103.035335 0.305523 BFGS: 9993 16:33:37 -103.035341 0.305536 BFGS: 9994 16:33:37 -103.005207 0.308880 BFGS: 9995 16:33:37 -103.005690 0.307243 BFGS: 9996 16:33:37 -103.033816 0.307124 BFGS: 9997 16:33:37 -103.034987 0.305338 BFGS: 9998 16:33:37 -103.005347 0.308300 BFGS: 9999 16:33:37 -103.035295 0.305442 BFGS: 10000 16:33:37 -103.005741 0.307101 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.3255115399272838 eV/Angstrom Maximum stress component: 0.007112755191400101 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 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 2.25764895e-51] [5.00000000e-01 5.00000000e-01 2.09638831e-51] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.74191194e-01 8.25808806e-01 2.61840601e-36] [1.74191194e-01 3.48382387e-01 0.00000000e+00] [6.51617613e-01 8.25808806e-01 0.00000000e+00] [8.25808806e-01 1.74191194e-01 0.00000000e+00] [8.25808806e-01 6.51617613e-01 0.00000000e+00] [3.48382387e-01 1.74191194e-01 8.45986792e-35] [3.39999611e-01 0.00000000e+00 1.95938740e-01] [1.00000000e+00 3.39999611e-01 1.95938740e-01] [6.60000389e-01 6.60000389e-01 1.95938740e-01] [1.00000000e+00 6.60000389e-01 8.04061260e-01] [6.60000389e-01 7.39158736e-30 8.04061260e-01] [3.39999611e-01 3.39999611e-01 8.04061260e-01]] cellpar = Cell([[8.287515756419259, -2.2864586032810523e-16, 3.3610030996360586e-37], [-4.143757878209629, 7.177199179322889, -5.061877321586426e-37], [1.9446891923398452e-36, 1.4362777354421118e-36, 4.14354786124006]]) 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] [-2.56265594e-01 1.47955009e-01 6.97319022e-29] [-4.21124811e-17 -2.95910019e-01 2.50599024e-29] [ 2.56265594e-01 1.47955009e-01 -7.84483900e-29] [ 2.56265594e-01 -1.47955009e-01 -6.10154144e-29] [ 4.21124811e-17 2.95910019e-01 -1.74329756e-29] [-2.56265594e-01 -1.47955009e-01 8.71648778e-29] [ 3.25511540e-01 -8.98060025e-18 -4.13996192e-03] [-1.62755770e-01 2.81901263e-01 -4.13996192e-03] [-1.62755770e-01 -2.81901263e-01 -4.13996192e-03] [ 1.62755770e-01 -2.81901263e-01 4.13996192e-03] [-3.25511540e-01 8.98060025e-18 4.13996192e-03] [ 1.62755770e-01 2.81901263e-01 4.13996192e-03]] stress = [ 2.32839525e-03 2.32839525e-03 7.11275519e-03 -1.73841318e-27 -1.00367332e-27 2.07009816e-19] energy per atom = -5.626534545788368 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0