element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8049', '0.98682292', '0.29165881', '0.47111002', '0.9864849', '0.27185857', '0.23816979', '0.92545676', '0.14980005', '0.29589841', '0.17607592', '0.12307408', '0.3716088', '0.028223423', '0.14453316'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.47111002 0.9864849 0.27185857] [0.23816979 0.92545676 0.14980005] [0.29589841 0.17607592 0.12307408] [0.29165881 0.29165881 0. ] [0.3716088 0.02822342 0.14453316]] spacegroup = 92 cell = [[9.8049, 0, 0], [0, 9.8049, 0], [0, 0, 9.6757]] ========================================= Step Time Energy fmax BFGS: 0 17:19:37 -230.701576 1.127197 BFGS: 1 17:19:37 -231.173408 3.486899 BFGS: 2 17:19:38 -230.982797 21.691729 BFGS: 3 17:19:38 -230.390626 3.098289 BFGS: 4 17:19:39 -231.276786 1.525335 BFGS: 5 17:19:39 -231.465898 0.624769 BFGS: 6 17:19:39 -231.511203 0.595521 BFGS: 7 17:19:40 -231.643254 0.493262 BFGS: 8 17:19:40 -231.717988 0.440927 BFGS: 9 17:19:41 -231.780725 0.423526 BFGS: 10 17:19:41 -231.833669 0.413170 BFGS: 11 17:19:42 -231.867596 0.388071 BFGS: 12 17:19:43 -231.902162 0.365079 BFGS: 13 17:19:43 -231.947565 0.436569 BFGS: 14 17:19:43 -231.969006 0.430520 BFGS: 15 17:19:43 -231.982878 0.391933 BFGS: 16 17:19:44 -231.989586 0.347417 BFGS: 17 17:19:44 -231.996934 0.274618 BFGS: 18 17:19:44 -232.008175 0.317531 BFGS: 19 17:19:45 -232.032607 0.342316 BFGS: 20 17:19:45 -232.080284 1.206298 BFGS: 21 17:19:45 -231.301476 40.586382 BFGS: 22 17:19:46 -232.099337 1.544933 BFGS: 23 17:19:46 -232.121631 1.907283 BFGS: 24 17:19:46 -232.269980 3.972028 BFGS: 25 17:19:46 -232.244854 2.007569 BFGS: 26 17:19:46 -232.338652 3.856027 BFGS: 27 17:19:46 -232.374883 3.563659 BFGS: 28 17:19:47 -232.403875 6.388944 BFGS: 29 17:19:47 -232.478375 2.745546 BFGS: 30 17:19:47 -232.499643 1.618209 BFGS: 31 17:19:47 -232.521378 2.165336 BFGS: 32 17:19:47 -232.529683 0.821196 BFGS: 33 17:19:48 -232.533496 0.234017 BFGS: 34 17:19:48 -232.536620 0.157692 BFGS: 35 17:19:49 -232.542509 0.545832 BFGS: 36 17:19:49 -232.554085 0.292820 BFGS: 37 17:19:50 -232.584212 0.146521 BFGS: 38 17:19:50 -232.613985 0.354068 BFGS: 39 17:19:51 -232.633312 0.449078 BFGS: 40 17:19:51 -232.653158 0.229335 BFGS: 41 17:19:51 -232.672984 0.338641 BFGS: 42 17:19:52 -232.696375 1.835413 BFGS: 43 17:19:52 -232.709627 0.747602 BFGS: 44 17:19:52 -232.731245 0.463397 BFGS: 45 17:19:53 -232.768512 0.458325 BFGS: 46 17:19:53 -232.807828 0.651563 BFGS: 47 17:19:53 -232.849966 0.625609 BFGS: 48 17:19:53 -232.896733 0.563431 BFGS: 49 17:19:53 -232.945331 0.425540 BFGS: 50 17:19:53 -232.999342 0.368403 BFGS: 51 17:19:54 -233.053826 0.373569 BFGS: 52 17:19:54 -233.111608 0.375824 BFGS: 53 17:19:54 -233.166902 0.757699 BFGS: 54 17:19:54 -233.225852 0.737624 BFGS: 55 17:19:54 -233.280311 1.311343 BFGS: 56 17:19:54 -233.337354 1.457226 BFGS: 57 17:19:54 -233.391000 1.872667 BFGS: 58 17:19:54 -233.446865 2.081319 BFGS: 59 17:19:55 -233.496932 2.412814 BFGS: 60 17:19:55 -233.548629 2.568655 BFGS: 61 17:19:55 -233.596005 2.835059 BFGS: 62 17:19:56 -233.642783 2.857552 BFGS: 63 17:19:56 -233.686096 2.991337 BFGS: 64 17:19:56 -233.730852 2.729014 BFGS: 65 17:19:56 -233.766089 3.074013 BFGS: 66 17:19:56 -233.803803 2.730622 BFGS: 67 17:19:56 -233.832897 2.762793 BFGS: 68 17:19:56 -233.860690 2.412096 BFGS: 69 17:19:57 -233.883987 2.291246 BFGS: 70 17:19:57 -233.905139 1.568724 BFGS: 71 17:19:57 -233.918540 1.673055 BFGS: 72 17:19:57 -233.932172 0.557474 BFGS: 73 17:19:57 -233.937692 0.615597 BFGS: 74 17:19:57 -233.945688 0.604527 BFGS: 75 17:19:57 -233.956250 0.591525 BFGS: 76 17:19:57 -233.971161 0.601574 BFGS: 77 17:19:57 -233.987154 0.924439 BFGS: 78 17:19:58 -234.004960 0.856964 BFGS: 79 17:19:58 -234.021256 1.135974 BFGS: 80 17:19:59 -234.036899 0.813568 BFGS: 81 17:19:59 -234.052287 1.111562 BFGS: 82 17:20:00 -234.069240 0.858161 BFGS: 83 17:20:00 -234.084591 0.839618 BFGS: 84 17:20:00 -234.099276 0.646695 BFGS: 85 17:20:01 -234.114961 0.655429 BFGS: 86 17:20:01 -234.129292 0.649984 BFGS: 87 17:20:01 -234.144127 0.754855 BFGS: 88 17:20:02 -234.177823 2.178494 BFGS: 89 17:20:02 -234.075990 14.540682 BFGS: 90 17:20:03 -234.210183 3.206527 BFGS: 91 17:20:03 -234.233826 1.238090 BFGS: 92 17:20:03 -234.256708 1.371160 BFGS: 93 17:20:04 -234.300975 1.751114 BFGS: 94 17:20:04 -234.344439 1.978031 BFGS: 95 17:20:05 -234.378752 1.739977 BFGS: 96 17:20:05 -234.379491 2.193635 BFGS: 97 17:20:05 -234.404882 0.722360 BFGS: 98 17:20:05 -234.422659 0.760034 BFGS: 99 17:20:05 -234.444518 0.766109 BFGS: 100 17:20:06 -234.462978 0.728089 BFGS: 101 17:20:06 -234.479322 0.670700 BFGS: 102 17:20:06 -234.494600 0.697662 BFGS: 103 17:20:07 -234.510029 0.724714 BFGS: 104 17:20:07 -234.526985 0.748016 BFGS: 105 17:20:07 -234.546965 0.763934 BFGS: 106 17:20:07 -234.571148 0.775161 BFGS: 107 17:20:08 -234.601949 1.042055 BFGS: 108 17:20:08 -234.637413 0.994013 BFGS: 109 17:20:08 -234.681716 1.032166 BFGS: 110 17:20:09 -234.730671 0.924594 BFGS: 111 17:20:09 -234.771617 0.939155 BFGS: 112 17:20:09 -234.797982 0.769715 BFGS: 113 17:20:10 -234.821137 0.558212 BFGS: 114 17:20:10 -234.837930 0.509319 BFGS: 115 17:20:11 -234.852512 0.357765 BFGS: 116 17:20:11 -234.862539 0.560780 BFGS: 117 17:20:11 -234.868672 0.294558 BFGS: 118 17:20:12 -234.868745 0.358529 BFGS: 119 17:20:12 -234.869520 0.348928 BFGS: 120 17:20:12 -234.869796 0.361870 BFGS: 121 17:20:13 -234.870010 0.374966 BFGS: 122 17:20:13 -234.871106 0.391999 BFGS: 123 17:20:14 -234.873818 0.413877 BFGS: 124 17:20:14 -234.876976 0.426329 BFGS: 125 17:20:14 -234.880582 0.431431 BFGS: 126 17:20:15 -234.884445 0.430951 BFGS: 127 17:20:15 -234.888375 0.426148 BFGS: 128 17:20:15 -234.892213 0.417975 BFGS: 129 17:20:15 -234.895823 0.407119 BFGS: 130 17:20:15 -234.899085 0.394109 BFGS: 131 17:20:16 -234.901902 0.404016 BFGS: 132 17:20:16 -234.903746 0.456792 BFGS: 133 17:20:17 -234.904660 0.503223 BFGS: 134 17:20:17 -234.905387 0.579588 BFGS: 135 17:20:17 -234.905520 0.555100 BFGS: 136 17:20:18 -234.905411 0.667677 BFGS: 137 17:20:18 -234.905403 0.632236 BFGS: 138 17:20:18 -234.905308 0.724081 BFGS: 139 17:20:19 -234.905354 0.741341 BFGS: 140 17:20:19 -234.905461 0.780643 BFGS: 141 17:20:20 -234.905571 0.805313 BFGS: 142 17:20:20 -234.905802 0.844419 BFGS: 143 17:20:21 -234.906348 0.852781 BFGS: 144 17:20:21 -234.917594 0.398372 BFGS: 145 17:20:21 -234.431961 32.652085 BFGS: 146 17:20:22 -234.919187 0.652692 BFGS: 147 17:20:22 -234.921883 0.651101 BFGS: 148 17:20:23 -234.937853 0.842367 BFGS: 149 17:20:23 -234.953148 1.673697 BFGS: 150 17:20:23 -234.956527 1.484633 BFGS: 151 17:20:24 -234.977053 1.279278 BFGS: 152 17:20:24 -234.996331 0.977017 BFGS: 153 17:20:24 -235.007537 0.782210 BFGS: 154 17:20:25 -235.015626 1.748788 BFGS: 155 17:20:25 -235.020290 1.741521 BFGS: 156 17:20:26 -235.024723 1.958070 BFGS: 157 17:20:26 -235.029212 1.982745 BFGS: 158 17:20:26 -235.036173 1.981749 BFGS: 159 17:20:26 -235.042878 1.944852 BFGS: 160 17:20:26 -235.048993 1.903363 BFGS: 161 17:20:26 -235.056621 1.856409 BFGS: 162 17:20:26 -235.064684 1.799347 BFGS: 163 17:20:26 -235.073174 1.720646 BFGS: 164 17:20:26 -235.082009 1.605499 BFGS: 165 17:20:26 -235.090975 1.429617 BFGS: 166 17:20:26 -235.099686 1.162332 BFGS: 167 17:20:27 -235.107536 0.772401 BFGS: 168 17:20:27 -235.113663 0.276361 BFGS: 169 17:20:27 -235.116737 0.298445 BFGS: 170 17:20:28 -235.118149 0.315986 BFGS: 171 17:20:28 -235.120171 0.341596 BFGS: 172 17:20:28 -235.120794 0.377463 BFGS: 173 17:20:29 -235.122222 0.496633 BFGS: 174 17:20:29 -235.123002 0.438336 BFGS: 175 17:20:29 -235.123422 0.393997 BFGS: 176 17:20:30 -235.123739 0.396628 BFGS: 177 17:20:30 -235.124019 0.426878 BFGS: 178 17:20:31 -235.124231 0.454111 BFGS: 179 17:20:31 -235.124383 0.464281 BFGS: 180 17:20:32 -235.124394 0.471659 BFGS: 181 17:20:32 -235.124448 0.470707 BFGS: 182 17:20:32 -235.124653 0.466156 BFGS: 183 17:20:33 -235.124699 0.463442 BFGS: 184 17:20:33 -235.124933 0.457760 BFGS: 185 17:20:33 -235.125282 0.457809 BFGS: 186 17:20:34 -235.125890 0.465739 BFGS: 187 17:20:34 -235.126727 0.486445 BFGS: 188 17:20:34 -235.127927 0.516740 BFGS: 189 17:20:35 -235.129223 0.526612 BFGS: 190 17:20:35 -235.130305 0.479882 BFGS: 191 17:20:35 -235.131325 0.416908 BFGS: 192 17:20:35 -235.132990 0.423268 BFGS: 193 17:20:36 -235.136402 0.691122 BFGS: 194 17:20:36 -235.147623 1.020324 BFGS: 195 17:20:36 -235.161071 1.094019 BFGS: 196 17:20:36 -235.175447 1.116078 BFGS: 197 17:20:37 -235.186878 1.011225 BFGS: 198 17:20:37 -235.201759 1.055960 BFGS: 199 17:20:37 -235.217219 1.049270 BFGS: 200 17:20:37 -235.234226 1.070066 BFGS: 201 17:20:38 -235.250767 1.050771 BFGS: 202 17:20:38 -235.270025 1.039571 BFGS: 203 17:20:38 -235.284842 0.969624 BFGS: 204 17:20:38 -235.301035 0.860679 BFGS: 205 17:20:39 -235.322330 0.826104 BFGS: 206 17:20:39 -235.336004 0.758726 BFGS: 207 17:20:39 -235.354077 0.699868 BFGS: 208 17:20:40 -235.369124 0.634259 BFGS: 209 17:20:40 -235.382181 0.529131 BFGS: 210 17:20:40 -235.393393 0.420409 BFGS: 211 17:20:40 -235.400834 0.278838 BFGS: 212 17:20:41 -235.406409 0.155331 BFGS: 213 17:20:41 -235.407353 0.156888 BFGS: 214 17:20:41 -235.407742 0.137903 BFGS: 215 17:20:42 -235.407984 0.132966 BFGS: 216 17:20:42 -235.407937 0.128360 BFGS: 217 17:20:42 -235.407898 0.141101 BFGS: 218 17:20:42 -235.407835 0.142908 BFGS: 219 17:20:42 -235.407690 0.149539 BFGS: 220 17:20:42 -235.407635 0.153041 BFGS: 221 17:20:43 -235.407628 0.156619 BFGS: 222 17:20:43 -235.407643 0.159813 BFGS: 223 17:20:43 -235.407662 0.163266 BFGS: 224 17:20:43 -235.407674 0.165483 BFGS: 225 17:20:43 -235.407682 0.167121 BFGS: 226 17:20:43 -235.407688 0.167576 BFGS: 227 17:20:43 -235.407693 0.167445 BFGS: 228 17:20:43 -235.407698 0.167063 BFGS: 229 17:20:43 -235.407702 0.166629 BFGS: 230 17:20:43 -235.407705 0.166440 BFGS: 231 17:20:43 -235.407709 0.166170 BFGS: 232 17:20:43 -235.407711 0.166105 BFGS: 233 17:20:43 -235.407718 0.165862 BFGS: 234 17:20:44 -235.407727 0.165608 BFGS: 235 17:20:44 -235.407746 0.165189 BFGS: 236 17:20:44 -235.407777 0.164591 BFGS: 237 17:20:44 -235.407835 0.163653 BFGS: 238 17:20:44 -235.407942 0.162183 BFGS: 239 17:20:44 -235.408152 0.169401 BFGS: 240 17:20:44 -235.408585 0.249172 BFGS: 241 17:20:44 -235.409518 0.375577 BFGS: 242 17:20:45 -235.411578 0.569620 BFGS: 243 17:20:45 -235.416031 0.847686 BFGS: 244 17:20:45 -235.422019 1.059079 BFGS: 245 17:20:45 -235.428771 1.174391 BFGS: 246 17:20:45 -235.436155 1.209632 BFGS: 247 17:20:45 -235.443812 1.168126 BFGS: 248 17:20:45 -235.451220 1.042435 BFGS: 249 17:20:46 -235.457627 0.815939 BFGS: 250 17:20:46 -235.462763 0.482186 BFGS: 251 17:20:46 -235.466244 0.422159 BFGS: 252 17:20:46 -235.467223 0.138054 BFGS: 253 17:20:47 -235.468757 0.260841 BFGS: 254 17:20:47 -235.468410 0.072580 BFGS: 255 17:20:47 -235.469324 0.014046 BFGS: 256 17:20:48 -235.468671 0.021003 BFGS: 257 17:20:48 -235.468766 0.001915 BFGS: 258 17:20:48 -235.469419 0.003877 BFGS: 259 17:20:48 -235.468761 0.001612 BFGS: 260 17:20:49 -235.468760 0.001469 BFGS: 261 17:20:49 -235.469413 0.004670 BFGS: 262 17:20:50 -235.469414 0.003771 BFGS: 263 17:20:50 -235.468573 0.008143 BFGS: 264 17:20:50 -235.468745 0.002299 BFGS: 265 17:20:51 -235.469257 0.000578 BFGS: 266 17:20:51 -235.468757 0.001460 BFGS: 267 17:20:51 -235.469260 0.000157 BFGS: 268 17:20:51 -235.469259 0.000172 BFGS: 269 17:20:52 -235.469259 0.000155 BFGS: 270 17:20:52 -235.468759 0.001442 BFGS: 271 17:20:52 -235.469259 0.000149 BFGS: 272 17:20:53 -235.469259 0.000145 BFGS: 273 17:20:53 -235.468758 0.001516 BFGS: 274 17:20:54 -235.469259 0.000138 BFGS: 275 17:20:54 -235.468759 0.001420 BFGS: 276 17:20:55 -235.469259 0.000137 BFGS: 277 17:20:55 -235.469259 0.000137 BFGS: 278 17:20:56 -235.468756 0.001480 BFGS: 279 17:20:57 -235.468759 0.001418 BFGS: 280 17:20:57 -235.469439 0.004483 BFGS: 281 17:20:58 -235.469417 0.003759 BFGS: 282 17:20:58 -235.468518 0.008103 BFGS: 283 17:20:58 -235.468735 0.002133 BFGS: 284 17:20:59 -235.469262 0.000645 BFGS: 285 17:20:59 -235.468760 0.001459 BFGS: 286 17:20:59 -235.469261 0.000295 BFGS: 287 17:21:00 -235.469260 0.000215 BFGS: 288 17:21:00 -235.468757 0.001432 BFGS: 289 17:21:00 -235.469259 0.000150 BFGS: 290 17:21:00 -235.469259 0.000149 BFGS: 291 17:21:01 -235.468758 0.001411 BFGS: 292 17:21:01 -235.469259 0.000148 BFGS: 293 17:21:01 -235.469259 0.000147 BFGS: 294 17:21:01 -235.468757 0.001433 BFGS: 295 17:21:02 -235.469259 0.000146 BFGS: 296 17:21:02 -235.469259 0.000144 BFGS: 297 17:21:02 -235.468755 0.001503 BFGS: 298 17:21:02 -235.468758 0.001416 BFGS: 299 17:21:03 -235.469439 0.004667 BFGS: 300 17:21:03 -235.469417 0.003807 BFGS: 301 17:21:03 -235.468517 0.007770 BFGS: 302 17:21:04 -235.468735 0.002200 BFGS: 303 17:21:04 -235.469262 0.000540 BFGS: 304 17:21:04 -235.468759 0.001437 BFGS: 305 17:21:05 -235.469260 0.000172 BFGS: 306 17:21:05 -235.469260 0.000192 BFGS: 307 17:21:05 -235.469260 0.000172 BFGS: 308 17:21:05 -235.468756 0.001456 BFGS: 309 17:21:05 -235.469259 0.000159 BFGS: 310 17:21:06 -235.469259 0.000151 BFGS: 311 17:21:06 -235.468755 0.001494 BFGS: 312 17:21:06 -235.469259 0.000144 BFGS: 313 17:21:07 -235.468758 0.001414 BFGS: 314 17:21:07 -235.469259 0.000143 BFGS: 315 17:21:07 -235.469259 0.000142 BFGS: 316 17:21:08 -235.468759 0.001500 BFGS: 317 17:21:08 -235.468759 0.001416 BFGS: 318 17:21:08 -235.469406 0.004602 BFGS: 319 17:21:09 -235.469259 0.000597 BFGS: 320 17:21:09 -235.469259 0.000376 BFGS: 321 17:21:09 -235.469260 0.000191 BFGS: 322 17:21:10 -235.468760 0.001489 BFGS: 323 17:21:10 -235.469260 0.000247 BFGS: 324 17:21:11 -235.469260 0.000213 BFGS: 325 17:21:11 -235.468757 0.001436 BFGS: 326 17:21:11 -235.469259 0.000134 BFGS: 327 17:21:11 -235.468759 0.001421 BFGS: 328 17:21:12 -235.468759 0.001419 BFGS: 329 17:21:12 -235.469437 0.004743 BFGS: 330 17:21:12 -235.469417 0.003830 BFGS: 331 17:21:13 -235.468520 0.008038 BFGS: 332 17:21:13 -235.468736 0.002271 BFGS: 333 17:21:13 -235.469262 0.000441 BFGS: 334 17:21:14 -235.468759 0.001435 BFGS: 335 17:21:14 -235.469260 0.000179 BFGS: 336 17:21:14 -235.469260 0.000195 BFGS: 337 17:21:14 -235.469260 0.000187 BFGS: 338 17:21:15 -235.468757 0.001447 BFGS: 339 17:21:15 -235.469259 0.000166 BFGS: 340 17:21:15 -235.469259 0.000156 BFGS: 341 17:21:15 -235.468756 0.001540 BFGS: 342 17:21:16 -235.469259 0.000142 BFGS: 343 17:21:16 -235.468758 0.001419 BFGS: 344 17:21:16 -235.469259 0.000140 BFGS: 345 17:21:16 -235.469259 0.000139 BFGS: 346 17:21:17 -235.468758 0.001510 BFGS: 347 17:21:17 -235.468759 0.001419 BFGS: 348 17:21:17 -235.469413 0.004779 BFGS: 349 17:21:18 -235.469413 0.003792 BFGS: 350 17:21:18 -235.468587 0.008195 BFGS: 351 17:21:18 -235.468749 0.002280 BFGS: 352 17:21:18 -235.469258 0.000402 BFGS: 353 17:21:19 -235.468757 0.001407 BFGS: 354 17:21:19 -235.469258 0.000404 BFGS: 355 17:21:19 -235.469258 0.000281 BFGS: 356 17:21:19 -235.468759 0.001434 BFGS: 357 17:21:20 -235.469259 0.000160 BFGS: 358 17:21:20 -235.469259 0.000151 BFGS: 359 17:21:20 -235.469259 0.000135 BFGS: 360 17:21:20 -235.468760 0.001440 BFGS: 361 17:21:20 -235.469259 0.000137 BFGS: 362 17:21:21 -235.469259 0.000138 BFGS: 363 17:21:21 -235.468758 0.001410 BFGS: 364 17:21:21 -235.469259 0.000138 BFGS: 365 17:21:22 -235.469259 0.000138 BFGS: 366 17:21:22 -235.468758 0.001413 BFGS: 367 17:21:22 -235.469259 0.000138 BFGS: 368 17:21:23 -235.469259 0.000138 BFGS: 369 17:21:23 -235.468757 0.001440 BFGS: 370 17:21:23 -235.468759 0.001414 BFGS: 371 17:21:23 -235.469435 0.004009 BFGS: 372 17:21:24 -235.469264 0.000713 BFGS: 373 17:21:24 -235.469262 0.000267 BFGS: 374 17:21:24 -235.469258 0.000255 BFGS: 375 17:21:24 -235.468756 0.001427 BFGS: 376 17:21:24 -235.469258 0.000185 BFGS: 377 17:21:24 -235.469258 0.000171 BFGS: 378 17:21:24 -235.468759 0.001423 BFGS: 379 17:21:25 -235.469259 0.000163 BFGS: 380 17:21:25 -235.469259 0.000156 BFGS: 381 17:21:25 -235.468759 0.001479 BFGS: 382 17:21:25 -235.469259 0.000146 BFGS: 383 17:21:26 -235.469259 0.000140 BFGS: 384 17:21:26 -235.468759 0.001525 BFGS: 385 17:21:26 -235.468759 0.001420 BFGS: 386 17:21:26 -235.469411 0.004849 BFGS: 387 17:21:27 -235.469412 0.003811 BFGS: 388 17:21:27 -235.468591 0.008290 BFGS: 389 17:21:27 -235.468751 0.002298 BFGS: 390 17:21:27 -235.469258 0.000507 BFGS: 391 17:21:27 -235.468757 0.001400 BFGS: 392 17:21:27 -235.469258 0.000429 BFGS: 393 17:21:28 -235.469258 0.000308 BFGS: 394 17:21:28 -235.468759 0.001451 BFGS: 395 17:21:28 -235.469258 0.000175 BFGS: 396 17:21:28 -235.469259 0.000162 BFGS: 397 17:21:28 -235.469260 0.000193 BFGS: 398 17:21:29 -235.468760 0.001448 BFGS: 399 17:21:29 -235.469259 0.000133 BFGS: 400 17:21:30 -235.469259 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9858 17:28:35 -235.469259 0.000136 BFGS: 9859 17:28:35 -235.469259 0.000136 BFGS: 9860 17:28:35 -235.468759 0.001414 BFGS: 9861 17:28:35 -235.469259 0.000136 BFGS: 9862 17:28:36 -235.469259 0.000136 BFGS: 9863 17:28:36 -235.469259 0.000136 BFGS: 9864 17:28:36 -235.469259 0.000136 BFGS: 9865 17:28:36 -235.469259 0.000136 BFGS: 9866 17:28:36 -235.469259 0.000136 BFGS: 9867 17:28:36 -235.469259 0.000136 BFGS: 9868 17:28:36 -235.469259 0.000136 BFGS: 9869 17:28:36 -235.469259 0.000136 BFGS: 9870 17:28:36 -235.469259 0.000136 BFGS: 9871 17:28:36 -235.468759 0.001414 BFGS: 9872 17:28:36 -235.469259 0.000136 BFGS: 9873 17:28:36 -235.469259 0.000136 BFGS: 9874 17:28:36 -235.469259 0.000136 BFGS: 9875 17:28:36 -235.469259 0.000136 BFGS: 9876 17:28:36 -235.469259 0.000136 BFGS: 9877 17:28:36 -235.469259 0.000136 BFGS: 9878 17:28:36 -235.469259 0.000136 BFGS: 9879 17:28:36 -235.469259 0.000136 BFGS: 9880 17:28:36 -235.469259 0.000136 BFGS: 9881 17:28:36 -235.469259 0.000136 BFGS: 9882 17:28:36 -235.468759 0.001414 BFGS: 9883 17:28:36 -235.469259 0.000136 BFGS: 9884 17:28:36 -235.469259 0.000136 BFGS: 9885 17:28:36 -235.469259 0.000136 BFGS: 9886 17:28:36 -235.469259 0.000136 BFGS: 9887 17:28:36 -235.469259 0.000136 BFGS: 9888 17:28:37 -235.469259 0.000136 BFGS: 9889 17:28:37 -235.469259 0.000136 BFGS: 9890 17:28:37 -235.469259 0.000136 BFGS: 9891 17:28:37 -235.469259 0.000136 BFGS: 9892 17:28:37 -235.469259 0.000136 BFGS: 9893 17:28:37 -235.469259 0.000136 BFGS: 9894 17:28:37 -235.468759 0.001414 BFGS: 9895 17:28:37 -235.469259 0.000136 BFGS: 9896 17:28:37 -235.469259 0.000136 BFGS: 9897 17:28:37 -235.469259 0.000136 BFGS: 9898 17:28:37 -235.469259 0.000136 BFGS: 9899 17:28:37 -235.469259 0.000136 BFGS: 9900 17:28:37 -235.469259 0.000136 BFGS: 9901 17:28:37 -235.469259 0.000136 BFGS: 9902 17:28:37 -235.469259 0.000136 BFGS: 9903 17:28:37 -235.469259 0.000136 BFGS: 9904 17:28:37 -235.469259 0.000136 BFGS: 9905 17:28:37 -235.468759 0.001414 BFGS: 9906 17:28:37 -235.469259 0.000136 BFGS: 9907 17:28:37 -235.469259 0.000136 BFGS: 9908 17:28:37 -235.469259 0.000136 BFGS: 9909 17:28:37 -235.469259 0.000136 BFGS: 9910 17:28:37 -235.469259 0.000136 BFGS: 9911 17:28:37 -235.469259 0.000136 BFGS: 9912 17:28:37 -235.469259 0.000136 BFGS: 9913 17:28:37 -235.469259 0.000136 BFGS: 9914 17:28:38 -235.469259 0.000136 BFGS: 9915 17:28:38 -235.469259 0.000136 BFGS: 9916 17:28:38 -235.468759 0.001414 BFGS: 9917 17:28:38 -235.469259 0.000136 BFGS: 9918 17:28:38 -235.469259 0.000136 BFGS: 9919 17:28:38 -235.469259 0.000136 BFGS: 9920 17:28:38 -235.469259 0.000136 BFGS: 9921 17:28:38 -235.469259 0.000136 BFGS: 9922 17:28:38 -235.469259 0.000136 BFGS: 9923 17:28:38 -235.469259 0.000136 BFGS: 9924 17:28:38 -235.469259 0.000136 BFGS: 9925 17:28:38 -235.469259 0.000136 BFGS: 9926 17:28:38 -235.469259 0.000136 BFGS: 9927 17:28:38 -235.469259 0.000136 BFGS: 9928 17:28:38 -235.468759 0.001414 BFGS: 9929 17:28:38 -235.469259 0.000136 BFGS: 9930 17:28:38 -235.469259 0.000136 BFGS: 9931 17:28:38 -235.469259 0.000136 BFGS: 9932 17:28:38 -235.469259 0.000136 BFGS: 9933 17:28:38 -235.469259 0.000136 BFGS: 9934 17:28:38 -235.469259 0.000136 BFGS: 9935 17:28:38 -235.469259 0.000136 BFGS: 9936 17:28:38 -235.469259 0.000136 BFGS: 9937 17:28:38 -235.469259 0.000136 BFGS: 9938 17:28:38 -235.469259 0.000136 BFGS: 9939 17:28:38 -235.468759 0.001414 BFGS: 9940 17:28:38 -235.469259 0.000136 BFGS: 9941 17:28:39 -235.469259 0.000136 BFGS: 9942 17:28:39 -235.469259 0.000136 BFGS: 9943 17:28:39 -235.469259 0.000136 BFGS: 9944 17:28:39 -235.469259 0.000136 BFGS: 9945 17:28:39 -235.469259 0.000136 BFGS: 9946 17:28:39 -235.469259 0.000136 BFGS: 9947 17:28:39 -235.469259 0.000136 BFGS: 9948 17:28:39 -235.469259 0.000136 BFGS: 9949 17:28:39 -235.469259 0.000136 BFGS: 9950 17:28:39 -235.469259 0.000136 BFGS: 9951 17:28:39 -235.468759 0.001414 BFGS: 9952 17:28:39 -235.469259 0.000136 BFGS: 9953 17:28:39 -235.469259 0.000136 BFGS: 9954 17:28:39 -235.469259 0.000136 BFGS: 9955 17:28:39 -235.469259 0.000136 BFGS: 9956 17:28:39 -235.469259 0.000136 BFGS: 9957 17:28:39 -235.469259 0.000136 BFGS: 9958 17:28:39 -235.469259 0.000136 BFGS: 9959 17:28:39 -235.469259 0.000136 BFGS: 9960 17:28:39 -235.469259 0.000136 BFGS: 9961 17:28:39 -235.469259 0.000136 BFGS: 9962 17:28:39 -235.468759 0.001414 BFGS: 9963 17:28:39 -235.469259 0.000136 BFGS: 9964 17:28:39 -235.469259 0.000136 BFGS: 9965 17:28:39 -235.469259 0.000136 BFGS: 9966 17:28:39 -235.469259 0.000136 BFGS: 9967 17:28:39 -235.469259 0.000136 BFGS: 9968 17:28:40 -235.469259 0.000136 BFGS: 9969 17:28:40 -235.469259 0.000136 BFGS: 9970 17:28:40 -235.469259 0.000136 BFGS: 9971 17:28:40 -235.469259 0.000136 BFGS: 9972 17:28:40 -235.469259 0.000136 BFGS: 9973 17:28:40 -235.468759 0.001414 BFGS: 9974 17:28:40 -235.469259 0.000136 BFGS: 9975 17:28:40 -235.469259 0.000136 BFGS: 9976 17:28:40 -235.469259 0.000136 BFGS: 9977 17:28:40 -235.469259 0.000136 BFGS: 9978 17:28:40 -235.469259 0.000136 BFGS: 9979 17:28:40 -235.469259 0.000136 BFGS: 9980 17:28:40 -235.469259 0.000136 BFGS: 9981 17:28:40 -235.469259 0.000136 BFGS: 9982 17:28:40 -235.469259 0.000136 BFGS: 9983 17:28:40 -235.469259 0.000136 BFGS: 9984 17:28:40 -235.469259 0.000136 BFGS: 9985 17:28:40 -235.468759 0.001414 BFGS: 9986 17:28:40 -235.469259 0.000136 BFGS: 9987 17:28:40 -235.469259 0.000136 BFGS: 9988 17:28:40 -235.469259 0.000136 BFGS: 9989 17:28:40 -235.469259 0.000136 BFGS: 9990 17:28:40 -235.469259 0.000136 BFGS: 9991 17:28:40 -235.469259 0.000136 BFGS: 9992 17:28:40 -235.469259 0.000136 BFGS: 9993 17:28:40 -235.469259 0.000136 BFGS: 9994 17:28:41 -235.469259 0.000136 BFGS: 9995 17:28:41 -235.469259 0.000136 BFGS: 9996 17:28:41 -235.468759 0.001414 BFGS: 9997 17:28:41 -235.469259 0.000136 BFGS: 9998 17:28:41 -235.469259 0.000136 BFGS: 9999 17:28:41 -235.469259 0.000136 BFGS: 10000 17:28:41 -235.469259 0.000136 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0001235852288735418 eV/Angstrom Maximum stress component: 2.168384986754512e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.46432468 0.88115284 0.08558979] [0.53567532 0.11884716 0.58558979] [0.61884716 0.96432468 0.33558979] [0.38115284 0.03567532 0.83558979] [0.03567532 0.38115284 0.16441021] [0.96432468 0.61884716 0.66441021] [0.88115284 0.46432468 0.91441021] [0.11884716 0.53567532 0.41441021] [0.18249962 0.94523565 0.10037333] [0.81750038 0.05476435 0.60037333] [0.55476435 0.68249962 0.35037333] [0.44523565 0.31750038 0.85037333] [0.31750038 0.44523565 0.14962667] [0.68249962 0.55476435 0.64962667] [0.94523565 0.18249962 0.89962667] [0.05476435 0.81750038 0.39962667] [0.34993129 0.17045504 0.10166038] [0.65006871 0.82954496 0.60166038] [0.32954496 0.84993129 0.35166038] [0.67045504 0.15006871 0.85166038] [0.15006871 0.67045504 0.14833962] [0.84993129 0.32954496 0.64833962] [0.17045504 0.34993129 0.89833962] [0.82954496 0.65006871 0.39833962] [0.32295259 0.32295259 0. ] [0.67704741 0.67704741 0.5 ] [0.17704741 0.82295259 0.25 ] [0.82295259 0.17704741 0.75 ] [0.34179353 0.00535584 0.02628476] [0.65820647 0.99464416 0.52628476] [0.49464416 0.84179353 0.27628476] [0.50535584 0.15820647 0.77628476] [0.15820647 0.50535584 0.22371524] [0.84179353 0.49464416 0.72371524] [0.00535584 0.34179353 0.97371524] [0.99464416 0.65820647 0.47371524]] cellpar = Cell([[8.97025436355559, 6.755414265640466e-35, -1.7315155803008755e-37], [1.5608454650126256e-35, 8.970254363554396, 1.6589653124243259e-18], [2.0866060259404192e-36, 1.776554526006982e-18, 8.152918318231519]]) forces = [[-2.10663084e-08 -6.74559465e-09 4.00641144e-08] [ 2.10663084e-08 6.74559465e-09 4.00641144e-08] [ 6.74559465e-09 -2.10663084e-08 4.00641144e-08] [-6.74559465e-09 2.10663084e-08 4.00641144e-08] [ 2.10663084e-08 -6.74559465e-09 -4.00641144e-08] [-2.10663084e-08 6.74559465e-09 -4.00641144e-08] [-6.74559465e-09 -2.10663084e-08 -4.00641144e-08] [ 6.74559465e-09 2.10663084e-08 -4.00641144e-08] [-9.03447748e-05 -1.18029012e-04 6.58501874e-06] [ 9.03447748e-05 1.18029012e-04 6.58501874e-06] [ 1.18029012e-04 -9.03447748e-05 6.58501874e-06] [-1.18029012e-04 9.03447748e-05 6.58501874e-06] [ 9.03447748e-05 -1.18029012e-04 -6.58501874e-06] [-9.03447748e-05 1.18029012e-04 -6.58501874e-06] [-1.18029012e-04 -9.03447748e-05 -6.58501874e-06] [ 1.18029012e-04 9.03447748e-05 -6.58501874e-06] [ 8.25152459e-05 1.23585229e-04 1.92661218e-06] [-8.25152459e-05 -1.23585229e-04 1.92661218e-06] [-1.23585229e-04 8.25152459e-05 1.92661218e-06] [ 1.23585229e-04 -8.25152459e-05 1.92661218e-06] [-8.25152459e-05 1.23585229e-04 -1.92661218e-06] [ 8.25152459e-05 -1.23585229e-04 -1.92661218e-06] [ 1.23585229e-04 8.25152459e-05 -1.92661218e-06] [-1.23585229e-04 -8.25152459e-05 -1.92661218e-06] [-4.97404965e-06 -4.97404965e-06 -9.20315948e-25] [ 4.97404965e-06 4.97404965e-06 9.19904331e-25] [ 4.97404965e-06 -4.97404965e-06 -9.20727565e-25] [-4.97404965e-06 4.97404965e-06 9.19081096e-25] [-2.57258176e-07 1.78713265e-07 2.27643299e-07] [ 2.57258176e-07 -1.78713265e-07 2.27643299e-07] [-1.78713265e-07 -2.57258176e-07 2.27643299e-07] [ 1.78713265e-07 2.57258176e-07 2.27643299e-07] [ 2.57258176e-07 1.78713265e-07 -2.27643299e-07] [-2.57258176e-07 -1.78713265e-07 -2.27643299e-07] [ 1.78713265e-07 -2.57258176e-07 -2.27643299e-07] [-1.78713265e-07 2.57258176e-07 -2.27643299e-07]] stress = [-2.16838499e-06 -2.16838499e-06 9.83553116e-08 -7.23098062e-25 5.52271389e-30 1.74585709e-48] energy per atom = -6.444799639339003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0