element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_eg2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5087', '1.4540524', '0.85698516', '74.4859', '0.27536485', '0.12223681', '0.73167461', '0.23958963', '0.29191239', '0.31075054', '0.16404079', '0.22813733', '0.65417887', '0.66369309', '0.8032498', '0.44202604', '0.62047485', '0.71491182', '0.17844536', '0.12187397', '0.51140197', '0.64803849', '0.75614518', '0.89464549', '0.1961221', '0.10156914', '0.32940499', '0.59902499', '0.60145421', '0.6894754'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0. 0.27536485 0. ] [0.87776319 0. 0.26832539] [0.76041037 0. 0.70808761] [0.68924946 0.16404079 0.77186267] [0.34582113 0.66369309 0.1967502 ] [0.55797396 0.62047485 0.28508818] [0.82155464 0.12187397 0.48859803] [0.35196151 0.75614518 0.10535451] [0.8038779 0.10156914 0.67059501] [0.40097501 0.60145421 0.3105246 ]] spacegroup = 12 cell = [[10.5087, 0, 0], [0, 15.2802, 0], [2.4088309405256, 0, 8.6776706056387]] ========================================= Step Time Energy fmax BFGS: 0 15:34:05 -294.638952 22.649643 BFGS: 1 15:34:05 -325.910114 22.419608 BFGS: 2 15:34:05 -357.673359 16.995284 BFGS: 3 15:34:05 -386.378402 19.706353 BFGS: 4 15:34:06 -414.172229 15.751860 BFGS: 5 15:34:06 -434.928217 16.406186 BFGS: 6 15:34:06 -449.772427 11.949396 BFGS: 7 15:34:06 -462.035900 11.383030 BFGS: 8 15:34:06 -471.979389 7.455561 BFGS: 9 15:34:06 -477.677628 6.160017 BFGS: 10 15:34:07 -481.365528 4.725498 BFGS: 11 15:34:07 -483.995770 4.581325 BFGS: 12 15:34:08 -486.647355 5.429562 BFGS: 13 15:34:08 -489.466173 6.069300 BFGS: 14 15:34:08 -492.371628 6.571795 BFGS: 15 15:34:08 -495.323085 6.981617 BFGS: 16 15:34:08 -498.279730 7.291409 BFGS: 17 15:34:08 -501.170435 7.480599 BFGS: 18 15:34:08 -503.913060 7.537064 BFGS: 19 15:34:08 -506.466847 7.677402 BFGS: 20 15:34:09 -508.856302 8.159234 BFGS: 21 15:34:09 -511.172569 8.457394 BFGS: 22 15:34:09 -513.504599 8.557281 BFGS: 23 15:34:09 -515.900790 8.522716 BFGS: 24 15:34:09 -518.329097 8.347505 BFGS: 25 15:34:09 -520.737729 8.043554 BFGS: 26 15:34:09 -523.058492 7.627172 BFGS: 27 15:34:09 -525.253203 7.153828 BFGS: 28 15:34:09 -527.304964 6.654260 BFGS: 29 15:34:09 -529.224185 6.164778 BFGS: 30 15:34:09 -531.034475 5.733463 BFGS: 31 15:34:09 -532.763353 5.580892 BFGS: 32 15:34:09 -534.433933 5.417158 BFGS: 33 15:34:09 -536.067817 5.285402 BFGS: 34 15:34:10 -537.676922 5.128457 BFGS: 35 15:34:10 -539.271763 4.986601 BFGS: 36 15:34:10 -540.863372 4.840230 BFGS: 37 15:34:10 -542.457411 4.694440 BFGS: 38 15:34:10 -544.077403 4.543681 BFGS: 39 15:34:10 -545.735056 4.396610 BFGS: 40 15:34:10 -547.507632 4.206082 BFGS: 41 15:34:11 -549.291340 4.024092 BFGS: 42 15:34:11 -551.337435 3.948504 BFGS: 43 15:34:12 -553.850030 3.925331 BFGS: 44 15:34:12 -556.951089 4.262601 BFGS: 45 15:34:12 -560.519938 4.765869 BFGS: 46 15:34:12 -564.720961 5.466660 BFGS: 47 15:34:13 -569.844511 6.167504 BFGS: 48 15:34:13 -576.136237 5.976641 BFGS: 49 15:34:13 -581.316537 6.307147 BFGS: 50 15:34:13 -583.411337 6.603858 BFGS: 51 15:34:13 -585.241212 6.988457 BFGS: 52 15:34:13 -586.965631 7.333979 BFGS: 53 15:34:14 -588.636095 7.624973 BFGS: 54 15:34:14 -590.272910 7.849461 BFGS: 55 15:34:14 -591.886065 7.988333 BFGS: 56 15:34:14 -593.485801 8.021525 BFGS: 57 15:34:14 -595.076399 7.932780 BFGS: 58 15:34:14 -596.665094 7.718143 BFGS: 59 15:34:14 -598.256146 7.374009 BFGS: 60 15:34:14 -599.849403 6.917285 BFGS: 61 15:34:15 -601.440985 6.364134 BFGS: 62 15:34:15 -603.029890 5.753625 BFGS: 63 15:34:15 -604.606450 5.102333 BFGS: 64 15:34:16 -606.172068 4.652323 BFGS: 65 15:34:16 -607.719653 4.507585 BFGS: 66 15:34:16 -609.236820 4.418211 BFGS: 67 15:34:16 -610.721060 4.324012 BFGS: 68 15:34:16 -612.182784 4.236456 BFGS: 69 15:34:16 -613.622971 4.147679 BFGS: 70 15:34:17 -615.053524 4.073240 BFGS: 71 15:34:17 -616.469704 3.986201 BFGS: 72 15:34:17 -617.884797 3.918508 BFGS: 73 15:34:18 -619.290619 3.830380 BFGS: 74 15:34:18 -620.699644 4.295294 BFGS: 75 15:34:18 -622.100722 4.775929 BFGS: 76 15:34:18 -623.496195 5.282529 BFGS: 77 15:34:18 -624.869336 5.752184 BFGS: 78 15:34:18 -626.226390 6.241510 BFGS: 79 15:34:19 -627.561671 6.671751 BFGS: 80 15:34:19 -628.878652 7.115206 BFGS: 81 15:34:19 -630.176993 7.499872 BFGS: 82 15:34:19 -631.458326 7.882361 BFGS: 83 15:34:19 -632.724632 8.219602 BFGS: 84 15:34:20 -633.974187 8.547668 BFGS: 85 15:34:20 -635.208873 8.843207 BFGS: 86 15:34:20 -636.427304 9.127672 BFGS: 87 15:34:21 -637.632635 9.391717 BFGS: 88 15:34:21 -638.824122 9.649454 BFGS: 89 15:34:21 -640.004385 9.899554 BFGS: 90 15:34:21 -641.177455 10.141076 BFGS: 91 15:34:22 -642.344404 10.384049 BFGS: 92 15:34:22 -643.510713 10.616527 BFGS: 93 15:34:22 -644.676114 10.845547 BFGS: 94 15:34:22 -645.841839 11.061130 BFGS: 95 15:34:23 -647.007710 11.257981 BFGS: 96 15:34:23 -648.173119 11.426804 BFGS: 97 15:34:23 -649.335367 11.556759 BFGS: 98 15:34:24 -650.492163 11.631975 BFGS: 99 15:34:24 -651.639897 11.646974 BFGS: 100 15:34:24 -652.776719 11.576381 BFGS: 101 15:34:24 -653.894356 11.423166 BFGS: 102 15:34:25 -654.990805 11.186396 BFGS: 103 15:34:25 -656.054584 11.038422 BFGS: 104 15:34:25 -657.087721 11.113072 BFGS: 105 15:34:25 -658.075245 11.384847 BFGS: 106 15:34:26 -659.030243 11.462354 BFGS: 107 15:34:26 -659.928482 11.521484 BFGS: 108 15:34:26 -660.804478 11.338456 BFGS: 109 15:34:26 -661.628844 11.320447 BFGS: 110 15:34:26 -662.461414 10.978486 BFGS: 111 15:34:27 -663.256019 10.910508 BFGS: 112 15:34:27 -664.071974 10.650226 BFGS: 113 15:34:27 -664.882191 10.513223 BFGS: 114 15:34:27 -665.715659 10.381401 BFGS: 115 15:34:27 -666.562172 10.243081 BFGS: 116 15:34:28 -667.432613 10.207556 BFGS: 117 15:34:28 -668.320373 10.075298 BFGS: 118 15:34:28 -669.230782 10.096823 BFGS: 119 15:34:28 -670.156375 10.016490 BFGS: 120 15:34:28 -670.980962 9.486522 BFGS: 121 15:34:29 -672.077041 9.609505 BFGS: 122 15:34:29 -673.295953 9.616860 BFGS: 123 15:34:30 -674.741135 9.623582 BFGS: 124 15:34:30 -676.490456 9.604247 BFGS: 125 15:34:30 -678.649452 9.522785 BFGS: 126 15:34:30 -681.343420 9.394192 BFGS: 127 15:34:30 -684.707598 9.261046 BFGS: 128 15:34:31 -688.870080 9.927982 BFGS: 129 15:34:31 -693.864535 10.495960 BFGS: 130 15:34:31 -699.504220 10.606555 BFGS: 131 15:34:31 -705.242255 9.768501 BFGS: 132 15:34:31 -709.635173 9.000633 BFGS: 133 15:34:31 -713.345328 9.112825 BFGS: 134 15:34:32 -717.070074 9.633388 BFGS: 135 15:34:32 -720.900452 11.166807 BFGS: 136 15:34:32 -724.798382 12.746952 BFGS: 137 15:34:32 -728.486123 14.113309 BFGS: 138 15:34:33 -731.802617 15.036734 BFGS: 139 15:34:33 -734.800245 16.036883 BFGS: 140 15:34:33 -737.591985 16.822675 BFGS: 141 15:34:33 -740.235185 17.320445 BFGS: 142 15:34:34 -742.738816 17.552455 BFGS: 143 15:34:35 -745.081550 17.577418 BFGS: 144 15:34:35 -747.263451 17.396851 BFGS: 145 15:34:35 -749.305940 17.108629 BFGS: 146 15:34:35 -751.243799 16.732839 BFGS: 147 15:34:36 -753.105227 16.358467 BFGS: 148 15:34:36 -754.909074 15.967104 BFGS: 149 15:34:36 -756.668690 15.626439 BFGS: 150 15:34:36 -758.389581 15.279682 BFGS: 151 15:34:36 -760.079076 14.996457 BFGS: 152 15:34:37 -761.738252 14.690517 BFGS: 153 15:34:37 -763.373787 14.462876 BFGS: 154 15:34:37 -764.987119 14.187712 BFGS: 155 15:34:37 -766.580933 14.001793 BFGS: 156 15:34:37 -768.158468 13.745982 BFGS: 157 15:34:38 -769.718682 13.590665 BFGS: 158 15:34:38 -771.266932 13.352135 BFGS: 159 15:34:38 -772.800400 13.215938 BFGS: 160 15:34:38 -774.323246 12.996473 BFGS: 161 15:34:38 -775.833345 12.852781 BFGS: 162 15:34:38 -777.335508 12.654918 BFGS: 163 15:34:39 -778.825090 12.501739 BFGS: 164 15:34:39 -780.305902 12.318733 BFGS: 165 15:34:39 -781.776987 12.155468 BFGS: 166 15:34:39 -783.238834 11.977248 BFGS: 167 15:34:39 -784.690616 11.806487 BFGS: 168 15:34:40 -786.133067 11.626795 BFGS: 169 15:34:40 -787.564932 11.446748 BFGS: 170 15:34:40 -788.988442 11.260414 BFGS: 171 15:34:41 -790.399761 11.069512 BFGS: 172 15:34:41 -791.803357 10.879773 BFGS: 173 15:34:41 -793.195097 10.678243 BFGS: 174 15:34:42 -794.579357 10.481605 BFGS: 175 15:34:42 -795.952558 10.270667 BFGS: 176 15:34:43 -797.319759 10.069835 BFGS: 177 15:34:43 -798.675430 9.852153 BFGS: 178 15:34:44 -800.027000 9.738801 BFGS: 179 15:34:44 -801.367871 9.729815 BFGS: 180 15:34:45 -802.709116 9.734542 BFGS: 181 15:34:45 -804.037776 9.718881 BFGS: 182 15:34:45 -805.369928 9.727484 BFGS: 183 15:34:46 -806.687040 9.702437 BFGS: 184 15:34:46 -808.012847 9.713425 BFGS: 185 15:34:47 -809.319345 9.674667 BFGS: 186 15:34:47 -810.636032 9.678973 BFGS: 187 15:34:48 -811.935470 9.630776 BFGS: 188 15:34:48 -813.240800 9.615132 BFGS: 189 15:34:49 -814.529426 9.604364 BFGS: 190 15:34:49 -815.819571 9.563483 BFGS: 191 15:34:49 -817.094405 9.571450 BFGS: 192 15:34:50 -818.365801 9.534200 BFGS: 193 15:34:50 -819.622696 9.530360 BFGS: 194 15:34:50 -820.872327 9.492542 BFGS: 195 15:34:50 -822.107517 9.478863 BFGS: 196 15:34:50 -823.333340 9.438651 BFGS: 197 15:34:51 -824.545082 9.417428 BFGS: 198 15:34:51 -825.746728 9.374556 BFGS: 199 15:34:51 -826.935207 9.348091 BFGS: 200 15:34:52 -828.112401 9.305678 BFGS: 201 15:34:52 -829.277676 9.274057 BFGS: 202 15:34:52 -830.432540 9.224019 BFGS: 203 15:34:53 -831.573916 9.200110 BFGS: 204 15:34:53 -832.705678 9.147102 BFGS: 205 15:34:53 -833.823280 9.116886 BFGS: 206 15:34:53 -834.928453 9.061035 BFGS: 207 15:34:54 -836.016240 9.028714 BFGS: 208 15:34:54 -837.089588 8.971783 BFGS: 209 15:34:54 -838.142654 8.933032 BFGS: 210 15:34:54 -839.177825 8.864373 BFGS: 211 15:34:55 -840.189166 8.824273 BFGS: 212 15:34:55 -841.179476 8.745214 BFGS: 213 15:34:56 -842.142902 8.698022 BFGS: 214 15:34:56 -843.082290 8.609749 BFGS: 215 15:34:56 -843.992885 8.552888 BFGS: 216 15:34:57 -844.876241 8.453354 BFGS: 217 15:34:57 -845.727950 8.387821 BFGS: 218 15:34:57 -846.552533 8.276359 BFGS: 219 15:34:58 -847.345526 8.198146 BFGS: 220 15:34:58 -848.111489 8.080087 BFGS: 221 15:34:58 -848.846351 7.993183 BFGS: 222 15:34:59 -849.554907 7.867851 BFGS: 223 15:34:59 -850.234919 7.772686 BFGS: 224 15:34:59 -850.890787 7.636780 BFGS: 225 15:35:00 -851.520335 7.536684 BFGS: 226 15:35:00 -852.128590 7.394428 BFGS: 227 15:35:01 -852.713684 7.290050 BFGS: 228 15:35:01 -853.279741 7.145718 BFGS: 229 15:35:01 -853.826039 7.037108 BFGS: 230 15:35:02 -854.357363 6.889751 BFGS: 231 15:35:02 -854.871809 6.778379 BFGS: 232 15:35:02 -855.374096 6.631553 BFGS: 233 15:35:03 -855.862911 6.516164 BFGS: 234 15:35:03 -856.341393 6.371803 BFGS: 235 15:35:03 -856.808960 6.252985 BFGS: 236 15:35:03 -857.268628 6.109548 BFGS: 237 15:35:03 -857.719593 5.989298 BFGS: 238 15:35:04 -858.164410 5.847222 BFGS: 239 15:35:04 -858.602415 5.729251 BFGS: 240 15:35:04 -859.036091 5.588591 BFGS: 241 15:35:04 -859.464439 5.466821 BFGS: 242 15:35:05 -859.889561 5.329824 BFGS: 243 15:35:05 -860.310741 5.207421 BFGS: 244 15:35:06 -860.729721 5.071228 BFGS: 245 15:35:06 -861.145675 4.949916 BFGS: 246 15:35:06 -861.560289 4.816107 BFGS: 247 15:35:06 -861.972916 4.873713 BFGS: 248 15:35:07 -862.384413 4.965851 BFGS: 249 15:35:07 -862.794489 5.056933 BFGS: 250 15:35:08 -863.204204 5.153951 BFGS: 251 15:35:08 -863.612569 5.250843 BFGS: 252 15:35:08 -864.020933 5.352625 BFGS: 253 15:35:08 -864.428621 5.454432 BFGS: 254 15:35:08 -864.836485 5.560476 BFGS: 255 15:35:09 -865.243949 5.666211 BFGS: 256 15:35:09 -865.651736 5.775229 BFGS: 257 15:35:10 -866.059286 5.884608 BFGS: 258 15:35:10 -866.467263 5.996138 BFGS: 259 15:35:11 -866.875095 6.108676 BFGS: 260 15:35:11 -867.283312 6.222666 BFGS: 261 15:35:12 -867.691427 6.338044 BFGS: 262 15:35:12 -868.099937 6.454784 BFGS: 263 15:35:12 -868.508553 6.573625 BFGS: 264 15:35:13 -868.917316 6.693732 BFGS: 265 15:35:13 -869.326217 6.815589 BFGS: 266 15:35:14 -869.735626 6.935857 BFGS: 267 15:35:14 -870.144934 7.058103 BFGS: 268 15:35:14 -870.554512 7.184865 BFGS: 269 15:35:15 -870.964796 7.307746 BFGS: 270 15:35:16 -871.375550 7.441606 BFGS: 271 15:35:16 -871.787598 7.561911 BFGS: 272 15:35:17 -872.198689 7.699763 BFGS: 273 15:35:17 -872.609685 7.837576 BFGS: 274 15:35:17 -873.020574 7.977418 BFGS: 275 15:35:17 -873.431472 8.118740 BFGS: 276 15:35:17 -873.842311 8.262740 BFGS: 277 15:35:18 -874.253024 8.407144 BFGS: 278 15:35:18 -874.663635 8.553401 BFGS: 279 15:35:19 -875.074126 8.701612 BFGS: 280 15:35:19 -875.484835 8.847539 BFGS: 281 15:35:20 -875.895290 8.996417 BFGS: 282 15:35:20 -876.305818 9.146629 BFGS: 283 15:35:20 -876.717070 9.296017 BFGS: 284 15:35:21 -877.128395 9.447366 BFGS: 285 15:35:21 -877.540256 9.597640 BFGS: 286 15:35:22 -877.952068 9.750763 BFGS: 287 15:35:22 -878.364087 9.904904 BFGS: 288 15:35:23 -878.776542 10.057305 BFGS: 289 15:35:23 -879.189297 10.214165 BFGS: 290 15:35:23 -879.602983 10.369866 BFGS: 291 15:35:24 -880.017214 10.528294 BFGS: 292 15:35:24 -880.432436 10.681351 BFGS: 293 15:35:24 -880.848952 10.840207 BFGS: 294 15:35:25 -881.267221 10.991072 BFGS: 295 15:35:25 -881.685383 11.160607 BFGS: 296 15:35:26 -882.106323 11.280695 BFGS: 297 15:35:26 -882.526967 11.409275 BFGS: 298 15:35:26 -882.951863 11.653639 BFGS: 299 15:35:26 -883.376246 11.873914 BFGS: 300 15:35:26 -883.800628 12.089919 BFGS: 301 15:35:27 -884.224482 12.321923 BFGS: 302 15:35:27 -884.641827 12.693255 BFGS: 303 15:35:28 -885.090347 12.680613 BFGS: 304 15:35:29 -885.533508 12.746399 BFGS: 305 15:35:29 -885.948798 13.409830 BFGS: 306 15:35:30 -886.399795 13.590617 BFGS: 307 15:35:30 -886.862253 13.681827 BFGS: 308 15:35:30 -887.326354 13.747472 BFGS: 309 15:35:31 -887.789900 13.862804 BFGS: 310 15:35:31 -888.259115 13.998685 BFGS: 311 15:35:32 -888.735053 14.141746 BFGS: 312 15:35:32 -889.219629 14.279941 BFGS: 313 15:35:33 -889.711933 14.421142 BFGS: 314 15:35:33 -890.213810 14.559036 BFGS: 315 15:35:34 -890.725967 14.697917 BFGS: 316 15:35:34 -891.250268 14.835221 BFGS: 317 15:35:35 -891.789251 14.968342 BFGS: 318 15:35:35 -892.343417 15.101996 BFGS: 319 15:35:35 -892.915105 15.233047 BFGS: 320 15:35:36 -893.506476 15.459061 BFGS: 321 15:35:36 -894.120474 15.684594 BFGS: 322 15:35:36 -894.760176 15.908162 BFGS: 323 15:35:37 -895.429821 16.129541 BFGS: 324 15:35:37 -896.135351 16.348598 BFGS: 325 15:35:38 -896.881192 16.565743 BFGS: 326 15:35:38 -897.673452 16.775149 BFGS: 327 15:35:39 -898.518761 16.981004 BFGS: 328 15:35:39 -899.426272 17.179689 BFGS: 329 15:35:39 -900.406527 17.368523 BFGS: 330 15:35:40 -901.473202 17.549516 BFGS: 331 15:35:40 -902.641220 17.715997 BFGS: 332 15:35:41 -903.930595 17.867295 BFGS: 333 15:35:41 -905.367608 17.998059 BFGS: 334 15:35:42 -906.983550 18.103450 BFGS: 335 15:35:42 -908.823820 18.177112 BFGS: 336 15:35:42 -910.948891 18.211809 BFGS: 337 15:35:43 -913.446250 18.198653 BFGS: 338 15:35:43 -916.442281 18.127565 BFGS: 339 15:35:44 -920.116793 17.983492 BFGS: 340 15:35:45 -924.424375 17.761794 BFGS: 341 15:35:45 -928.911329 17.476401 BFGS: 342 15:35:46 -933.573282 17.114715 BFGS: 343 15:35:46 -938.392210 16.631687 BFGS: 344 15:35:47 -943.313366 15.951511 BFGS: 345 15:35:47 -948.221843 14.974376 BFGS: 346 15:35:47 -952.994011 13.633419 BFGS: 347 15:35:48 -957.639472 11.811822 BFGS: 348 15:35:48 -961.847266 11.837852 BFGS: 349 15:35:48 -964.358034 11.978164 BFGS: 350 15:35:48 -966.301220 12.072580 BFGS: 351 15:35:48 -967.933553 12.143576 BFGS: 352 15:35:48 -969.343782 12.208121 BFGS: 353 15:35:48 -970.592317 12.267479 BFGS: 354 15:35:49 -971.723790 12.324921 BFGS: 355 15:35:49 -972.770565 12.380020 BFGS: 356 15:35:49 -973.756153 12.432989 BFGS: 357 15:35:49 -974.696239 12.483920 BFGS: 358 15:35:49 -975.603117 12.532926 BFGS: 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7.314780 BFGS: 1304 15:45:12 -2052.800716 6.600339 BFGS: 1305 15:45:13 -2055.680726 4.988812 BFGS: 1306 15:45:14 -2057.869572 3.792150 BFGS: 1307 15:45:15 -2058.520784 3.005476 BFGS: 1308 15:45:15 -2058.930381 2.274577 BFGS: 1309 15:45:17 -2059.198674 1.562366 BFGS: 1310 15:45:17 -2059.347121 1.308182 BFGS: 1311 15:45:18 -2059.389016 1.419384 BFGS: 1312 15:45:18 -2059.393380 1.414051 BFGS: 1313 15:45:19 -2059.437353 1.363581 BFGS: 1314 15:45:19 -2059.478318 1.293041 BFGS: 1315 15:45:20 -2059.556100 1.228199 BFGS: 1316 15:45:21 -2059.613027 1.194637 BFGS: 1317 15:45:21 -2059.636556 1.086737 BFGS: 1318 15:45:22 -2059.643697 1.001161 BFGS: 1319 15:45:22 -2059.647804 0.939391 BFGS: 1320 15:45:23 -2059.650745 0.927300 BFGS: 1321 15:45:24 -2059.652827 0.952830 BFGS: 1322 15:45:25 -2059.653942 0.985825 BFGS: 1323 15:45:27 -2059.654526 1.007754 BFGS: 1324 15:45:27 -2059.654790 1.030705 BFGS: 1325 15:45:28 -2059.654894 1.037163 BFGS: 1326 15:45:29 -2059.654938 1.043700 BFGS: 1327 15:45:29 -2059.654940 1.041852 BFGS: 1328 15:45:30 -2059.654949 1.036215 BFGS: 1329 15:45:31 -2059.654964 1.029612 BFGS: 1330 15:45:32 -2059.655005 1.018495 BFGS: 1331 15:45:33 -2059.655111 1.000932 BFGS: 1332 15:45:33 -2059.655389 0.972537 BFGS: 1333 15:45:35 -2059.656111 0.926956 BFGS: 1334 15:45:35 -2059.657994 0.856323 BFGS: 1335 15:45:36 -2059.660225 0.810954 BFGS: 1336 15:45:37 -2059.662777 0.801754 BFGS: 1337 15:45:38 -2059.665545 0.823397 BFGS: 1338 15:45:38 -2059.668487 0.837280 BFGS: 1339 15:45:39 -2059.671543 0.846888 BFGS: 1340 15:45:39 -2059.674687 0.852447 BFGS: 1341 15:45:40 -2059.677897 0.855276 BFGS: 1342 15:45:40 -2059.681155 0.855841 BFGS: 1343 15:45:41 -2059.684445 0.854637 BFGS: 1344 15:45:42 -2059.687755 0.851969 BFGS: 1345 15:45:42 -2059.691076 0.848100 BFGS: 1346 15:45:42 -2059.694397 0.843228 BFGS: 1347 15:45:43 -2059.697712 0.837519 BFGS: 1348 15:45:43 -2059.701012 0.831104 BFGS: 1349 15:45:44 -2059.704296 0.828586 BFGS: 1350 15:45:44 -2059.707567 0.818686 BFGS: 1351 15:45:45 -2059.710804 0.810018 BFGS: 1352 15:45:46 -2059.714008 0.801278 BFGS: 1353 15:45:48 -2059.717178 0.792416 BFGS: 1354 15:45:48 -2059.720309 0.783353 BFGS: 1355 15:45:49 -2059.723401 0.774097 BFGS: 1356 15:45:49 -2059.726452 0.764656 BFGS: 1357 15:45:49 -2059.729461 0.755050 BFGS: 1358 15:45:50 -2059.732427 0.745293 BFGS: 1359 15:45:51 -2059.735349 0.735401 BFGS: 1360 15:45:51 -2059.738226 0.725388 BFGS: 1361 15:45:52 -2059.741059 0.715265 BFGS: 1362 15:45:53 -2059.743847 0.705042 BFGS: 1363 15:45:53 -2059.746589 0.694728 BFGS: 1364 15:45:54 -2059.749286 0.690349 BFGS: 1365 15:45:54 -2059.751938 0.692395 BFGS: 1366 15:45:55 -2059.754543 0.694609 BFGS: 1367 15:45:55 -2059.757103 0.696991 BFGS: 1368 15:45:56 -2059.759617 0.699538 BFGS: 1369 15:45:57 -2059.762085 0.702249 BFGS: 1370 15:45:57 -2059.764507 0.705123 BFGS: 1371 15:45:58 -2059.766884 0.708160 BFGS: 1372 15:45:58 -2059.769214 0.711358 BFGS: 1373 15:45:59 -2059.771499 0.714716 BFGS: 1374 15:45:59 -2059.773738 0.718232 BFGS: 1375 15:46:00 -2059.775932 0.721904 BFGS: 1376 15:46:00 -2059.778079 0.725732 BFGS: 1377 15:46:01 -2059.780181 0.729712 BFGS: 1378 15:46:02 -2059.782237 0.733843 BFGS: 1379 15:46:02 -2059.784247 0.738120 BFGS: 1380 15:46:03 -2059.786211 0.742542 BFGS: 1381 15:46:04 -2059.788130 0.747104 BFGS: 1382 15:46:04 -2059.790002 0.751802 BFGS: 1383 15:46:05 -2059.791829 0.756631 BFGS: 1384 15:46:05 -2059.793610 0.761587 BFGS: 1385 15:46:06 -2059.795345 0.766663 BFGS: 1386 15:46:08 -2059.797034 0.771853 BFGS: 1387 15:46:08 -2059.798677 0.777150 BFGS: 1388 15:46:09 -2059.800274 0.782546 BFGS: 1389 15:46:10 -2059.801826 0.788033 BFGS: 1390 15:46:10 -2059.803331 0.793601 BFGS: 1391 15:46:11 -2059.804791 0.799241 BFGS: 1392 15:46:12 -2059.806206 0.804941 BFGS: 1393 15:46:13 -2059.807575 0.810690 BFGS: 1394 15:46:14 -2059.808898 0.816476 BFGS: 1395 15:46:14 -2059.810176 0.822283 BFGS: 1396 15:46:14 -2059.811411 0.831927 BFGS: 1397 15:46:15 -2059.812615 0.838762 BFGS: 1398 15:46:16 -2059.813781 0.844428 BFGS: 1399 15:46:17 -2059.814889 0.850204 BFGS: 1400 15:46:18 -2059.815952 0.855798 BFGS: 1401 15:46:18 -2059.816971 0.861392 BFGS: 1402 15:46:19 -2059.817948 0.866854 BFGS: 1403 15:46:19 -2059.818883 0.872206 BFGS: 1404 15:46:20 -2059.819778 0.877398 BFGS: 1405 15:46:21 -2059.820632 0.882415 BFGS: 1406 15:46:21 -2059.821447 0.887221 BFGS: 1407 15:46:22 -2059.822225 0.891789 BFGS: 1408 15:46:22 -2059.822965 0.896086 BFGS: 1409 15:46:23 -2059.823671 0.900079 BFGS: 1410 15:46:24 -2059.824342 0.903733 BFGS: 1411 15:46:25 -2059.824980 0.907012 BFGS: 1412 15:46:25 -2059.825587 0.909877 BFGS: 1413 15:46:26 -2059.826165 0.912289 BFGS: 1414 15:46:27 -2059.826715 0.914206 BFGS: 1415 15:46:28 -2059.827239 0.915585 BFGS: 1416 15:46:29 -2059.827739 0.916382 BFGS: 1417 15:46:29 -2059.828216 0.916552 BFGS: 1418 15:46:30 -2059.828672 0.916049 BFGS: 1419 15:46:31 -2059.829109 0.914825 BFGS: 1420 15:46:32 -2059.829528 0.912833 BFGS: 1421 15:46:33 -2059.829931 0.910023 BFGS: 1422 15:46:33 -2059.830318 0.906347 BFGS: 1423 15:46:34 -2059.830691 0.901754 BFGS: 1424 15:46:35 -2059.831050 0.896192 BFGS: 1425 15:46:35 -2059.831394 0.889607 BFGS: 1426 15:46:36 -2059.831724 0.881943 BFGS: 1427 15:46:37 -2059.832038 0.873137 BFGS: 1428 15:46:38 -2059.832334 0.865934 BFGS: 1429 15:46:39 -2059.832613 0.854245 BFGS: 1430 15:46:40 -2059.832862 0.842967 BFGS: 1431 15:46:40 -2059.833083 0.828305 BFGS: 1432 15:46:41 -2059.833265 0.812596 BFGS: 1433 15:46:42 -2059.833402 0.793119 BFGS: 1434 15:46:43 -2059.833471 0.770185 BFGS: 1435 15:46:43 -2059.833480 0.764495 BFGS: 1436 15:46:44 -2059.833495 0.759333 BFGS: 1437 15:46:44 -2059.833499 0.757881 BFGS: 1438 15:46:45 -2059.833500 0.761186 BFGS: 1439 15:46:46 -2059.833501 0.762015 BFGS: 1440 15:46:46 -2059.833501 0.763406 BFGS: 1441 15:46:47 -2059.833501 0.763507 BFGS: 1442 15:46:49 -2059.833502 0.764602 BFGS: 1443 15:46:50 -2059.833502 0.765684 BFGS: 1444 15:46:51 -2059.833505 0.767676 BFGS: 1445 15:46:52 -2059.833511 0.770547 BFGS: 1446 15:46:53 -2059.833525 0.775128 BFGS: 1447 15:46:54 -2059.833564 0.782220 BFGS: 1448 15:46:55 -2059.833663 0.793357 BFGS: 1449 15:46:55 -2059.833922 0.810689 BFGS: 1450 15:46:56 -2059.834598 0.837356 BFGS: 1451 15:46:56 -2059.836348 0.877113 BFGS: 1452 15:46:57 -2059.840829 0.932274 BFGS: 1453 15:46:57 -2059.850192 0.982724 BFGS: 1454 15:46:58 -2059.868264 1.008230 BFGS: 1455 15:46:58 -2059.904991 0.967080 BFGS: 1456 15:46:59 -2059.936158 0.885207 BFGS: 1457 15:47:00 -2059.958789 0.840416 BFGS: 1458 15:47:00 -2059.978741 0.756409 BFGS: 1459 15:47:02 -2059.994864 0.657052 BFGS: 1460 15:47:02 -2060.009601 0.536380 BFGS: 1461 15:47:02 -2060.020434 0.415931 BFGS: 1462 15:47:03 -2060.028640 0.288476 BFGS: 1463 15:47:03 -2060.033814 0.156980 BFGS: 1464 15:47:04 -2060.035911 0.030679 BFGS: 1465 15:47:05 -2060.035991 0.003468 BFGS: 1466 15:47:06 -2060.035992 0.001648 BFGS: 1467 15:47:06 -2060.035993 0.000418 BFGS: 1468 15:47:07 -2060.035993 0.000156 BFGS: 1469 15:47:08 -2060.035993 0.000090 BFGS: 1470 15:47:09 -2060.035993 0.000019 BFGS: 1471 15:47:09 -2060.035993 0.000005 BFGS: 1472 15:47:10 -2060.035993 0.000003 BFGS: 1473 15:47:11 -2060.035993 0.000000 BFGS: 1474 15:47:11 -2060.035993 0.000000 BFGS: 1475 15:47:12 -2060.035993 0.000000 BFGS: 1476 15:47:12 -2060.035993 0.000000 BFGS: 1477 15:47:13 -2060.035993 0.000000 BFGS: 1478 15:47:14 -2060.035993 0.000000 BFGS: 1479 15:47:15 -2060.035993 0.000000 Minimization converged after 1479 steps. Maximum force component: 1.3460246269098088e-08 eV/Angstrom Maximum stress component: 5.735513981412866e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 4.82509530e-16] [7.50000000e-01 7.50000000e-01 3.86007624e-16] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [1.00000000e+00 4.47765711e-01 0.00000000e+00] [5.00000000e-01 9.47765711e-01 0.00000000e+00] [1.00000000e+00 5.52234289e-01 2.03563412e-31] [5.00000000e-01 5.22342887e-02 0.00000000e+00] [1.89366841e-01 1.54610652e-31 2.06829315e-01] [8.10633159e-01 0.00000000e+00 7.93170685e-01] [6.89366841e-01 5.00000000e-01 2.06829315e-01] [3.10633159e-01 5.00000000e-01 7.93170685e-01] [5.83435063e-01 0.00000000e+00 7.59342651e-01] [4.16564937e-01 1.27500104e-33 2.40657349e-01] [8.34350625e-02 5.00000000e-01 7.59342651e-01] [9.16564937e-01 5.00000000e-01 2.40657349e-01] [9.32427047e-01 3.25989449e-01 6.67650137e-01] [6.75729531e-02 3.25989449e-01 3.32349863e-01] [4.32427047e-01 8.25989449e-01 6.67650137e-01] [5.67572953e-01 8.25989449e-01 3.32349863e-01] [6.75729531e-02 6.74010551e-01 3.32349863e-01] [9.32427047e-01 6.74010551e-01 6.67650137e-01] [5.67572953e-01 1.74010551e-01 3.32349863e-01] [4.32427047e-01 1.74010551e-01 6.67650137e-01] [3.79425778e-01 7.13146858e-01 1.39445882e-01] [6.20574222e-01 7.13146858e-01 8.60554118e-01] [8.79425778e-01 2.13146858e-01 1.39445882e-01] [1.20574222e-01 2.13146858e-01 8.60554118e-01] [6.20574222e-01 2.86853142e-01 8.60554118e-01] [3.79425778e-01 2.86853142e-01 1.39445882e-01] [1.20574222e-01 7.86853142e-01 8.60554118e-01] [8.79425778e-01 7.86853142e-01 1.39445882e-01] [4.92975650e-01 7.31454998e-01 2.74162019e-01] [5.07024350e-01 7.31454998e-01 7.25837981e-01] [9.92975650e-01 2.31454998e-01 2.74162019e-01] [7.02435047e-03 2.31454998e-01 7.25837981e-01] [5.07024350e-01 2.68545002e-01 7.25837981e-01] [4.92975650e-01 2.68545002e-01 2.74162019e-01] [7.02435047e-03 7.68545002e-01 7.25837981e-01] [9.92975650e-01 7.68545002e-01 2.74162019e-01] [1.61621882e-01 2.65386081e-01 4.56058622e-01] [8.38378118e-01 2.65386081e-01 5.43941378e-01] [6.61621882e-01 7.65386081e-01 4.56058622e-01] [3.38378118e-01 7.65386081e-01 5.43941378e-01] [8.38378118e-01 7.34613919e-01 5.43941378e-01] [1.61621882e-01 7.34613919e-01 4.56058622e-01] [3.38378118e-01 2.34613919e-01 5.43941378e-01] [6.61621882e-01 2.34613919e-01 4.56058622e-01] [2.70725143e-01 8.51605211e-01 2.62375519e-01] [7.29274857e-01 8.51605211e-01 7.37624481e-01] [7.70725143e-01 3.51605211e-01 2.62375519e-01] [2.29274857e-01 3.51605211e-01 7.37624481e-01] [7.29274857e-01 1.48394789e-01 7.37624481e-01] [2.70725143e-01 1.48394789e-01 2.62375519e-01] [2.29274857e-01 6.48394789e-01 7.37624481e-01] [7.70725143e-01 6.48394789e-01 2.62375519e-01] [7.78331946e-01 9.33883530e-02 3.76444973e-02] [2.21668054e-01 9.33883530e-02 9.62355503e-01] [2.78331946e-01 5.93388353e-01 3.76444973e-02] [7.21668054e-01 5.93388353e-01 9.62355503e-01] [2.21668054e-01 9.06611647e-01 9.62355503e-01] [7.78331946e-01 9.06611647e-01 3.76444973e-02] [7.21668054e-01 4.06611647e-01 9.62355503e-01] [2.78331946e-01 4.06611647e-01 3.76444973e-02] [2.80533744e-01 5.88982142e-01 3.96337496e-01] [7.19466256e-01 5.88982142e-01 6.03662504e-01] [7.80533744e-01 8.89821419e-02 3.96337496e-01] [2.19466256e-01 8.89821419e-02 6.03662504e-01] [7.19466256e-01 4.11017858e-01 6.03662504e-01] [2.80533744e-01 4.11017858e-01 3.96337496e-01] [2.19466256e-01 9.11017858e-01 6.03662504e-01] [7.80533744e-01 9.11017858e-01 3.96337496e-01]] cellpar = Cell([[5.034754510949996, 3.510656292771449e-17, 0.49962130308321784], [8.102806343415525e-17, 11.480043645364315, -1.5067162674642156e-17], [3.4590656605224686, -4.5688435009874076e-18, 4.945128452543389]]) forces = [[ 8.73190934e-29 -6.79211822e-30 1.24832592e-28] [-2.14414165e-28 -7.70880416e-46 -1.37444807e-28] [-2.37715574e-29 5.58440945e-46 -1.18526485e-28] [ 1.74638187e-28 -2.30667649e-46 2.49665184e-28] [ 7.82524671e-27 1.10867976e-09 -1.45510407e-27] [ 7.82524671e-27 1.10867976e-09 -1.45510407e-27] [-7.82524671e-27 -1.10867976e-09 1.45510407e-27] [-7.82524671e-27 -1.10867976e-09 1.45510407e-27] [-2.96897348e-09 -3.31927129e-26 1.70896597e-09] [ 2.96897348e-09 3.31927129e-26 -1.70896597e-09] [-2.96897348e-09 -3.31927129e-26 1.70896597e-09] [ 2.96897348e-09 3.31927129e-26 -1.70896597e-09] [ 2.15315165e-10 -7.57234473e-28 3.83665198e-10] [-2.15315165e-10 7.57234473e-28 -3.83665198e-10] [ 2.15315165e-10 -7.57234473e-28 3.83665198e-10] [-2.15315165e-10 7.57234473e-28 -3.83665198e-10] [-2.65046318e-10 -3.19761033e-10 -3.30014044e-09] [ 2.65046318e-10 -3.19761033e-10 3.30014044e-09] [-2.65046318e-10 -3.19761033e-10 -3.30014044e-09] [ 2.65046318e-10 -3.19761033e-10 3.30014044e-09] [ 2.65046318e-10 3.19761033e-10 3.30014044e-09] [-2.65046318e-10 3.19761033e-10 -3.30014044e-09] [ 2.65046318e-10 3.19761033e-10 3.30014044e-09] [-2.65046318e-10 3.19761033e-10 -3.30014044e-09] [-1.29437931e-09 1.40612789e-09 1.34602463e-08] [ 1.29437931e-09 1.40612789e-09 -1.34602463e-08] [-1.29437931e-09 1.40612789e-09 1.34602463e-08] [ 1.29437931e-09 1.40612789e-09 -1.34602463e-08] [ 1.29437931e-09 -1.40612789e-09 -1.34602463e-08] [-1.29437931e-09 -1.40612789e-09 1.34602463e-08] [ 1.29437931e-09 -1.40612789e-09 -1.34602463e-08] [-1.29437931e-09 -1.40612789e-09 1.34602463e-08] [-8.73939850e-09 -4.64761789e-09 -1.77888931e-09] [ 8.73939850e-09 -4.64761789e-09 1.77888931e-09] [-8.73939850e-09 -4.64761789e-09 -1.77888931e-09] [ 8.73939850e-09 -4.64761789e-09 1.77888931e-09] [ 8.73939850e-09 4.64761789e-09 1.77888931e-09] [-8.73939850e-09 4.64761789e-09 -1.77888931e-09] [ 8.73939850e-09 4.64761789e-09 1.77888931e-09] [-8.73939850e-09 4.64761789e-09 -1.77888931e-09] [-3.92023599e-09 3.57333355e-09 1.07615929e-08] [ 3.92023599e-09 3.57333355e-09 -1.07615929e-08] [-3.92023599e-09 3.57333355e-09 1.07615929e-08] [ 3.92023599e-09 3.57333355e-09 -1.07615929e-08] [ 3.92023599e-09 -3.57333355e-09 -1.07615929e-08] [-3.92023599e-09 -3.57333355e-09 1.07615929e-08] [ 3.92023599e-09 -3.57333355e-09 -1.07615929e-08] [-3.92023599e-09 -3.57333355e-09 1.07615929e-08] [ 1.01777175e-09 2.36461174e-09 6.34108800e-09] [-1.01777175e-09 2.36461174e-09 -6.34108800e-09] [ 1.01777175e-09 2.36461174e-09 6.34108800e-09] [-1.01777175e-09 2.36461174e-09 -6.34108800e-09] [-1.01777175e-09 -2.36461174e-09 -6.34108800e-09] [ 1.01777175e-09 -2.36461174e-09 6.34108800e-09] [-1.01777175e-09 -2.36461174e-09 -6.34108800e-09] [ 1.01777175e-09 -2.36461174e-09 6.34108800e-09] [ 1.36917921e-09 2.37987001e-09 -1.42276569e-09] [-1.36917921e-09 2.37987001e-09 1.42276569e-09] [ 1.36917921e-09 2.37987001e-09 -1.42276569e-09] [-1.36917921e-09 2.37987001e-09 1.42276569e-09] [-1.36917921e-09 -2.37987001e-09 1.42276569e-09] [ 1.36917921e-09 -2.37987001e-09 -1.42276569e-09] [-1.36917921e-09 -2.37987001e-09 1.42276569e-09] [ 1.36917921e-09 -2.37987001e-09 -1.42276569e-09] [ 9.37613851e-09 4.93768221e-09 -5.12557722e-09] [-9.37613851e-09 4.93768221e-09 5.12557722e-09] [ 9.37613851e-09 4.93768221e-09 -5.12557722e-09] [-9.37613851e-09 4.93768221e-09 5.12557722e-09] [-9.37613851e-09 -4.93768221e-09 5.12557722e-09] [ 9.37613851e-09 -4.93768221e-09 -5.12557722e-09] [-9.37613851e-09 -4.93768221e-09 5.12557722e-09] [ 9.37613851e-09 -4.93768221e-09 -5.12557722e-09]] stress = [-5.73551398e-10 2.13491289e-10 3.93044549e-10 -2.27525351e-27 -1.85526155e-10 1.12056445e-26] energy per atom = -28.611611012235603 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0