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 17:25:45 -294.638952 22.6496 BFGS: 1 17:25:45 -325.910114 22.4196 BFGS: 2 17:25:45 -357.673359 16.9953 BFGS: 3 17:25:45 -386.378402 19.7064 BFGS: 4 17:25:45 -414.172229 15.7519 BFGS: 5 17:25:45 -434.928217 16.4062 BFGS: 6 17:25:45 -449.772427 11.9494 BFGS: 7 17:25:45 -462.035900 11.3830 BFGS: 8 17:25:45 -471.979389 7.4556 BFGS: 9 17:25:45 -477.677628 6.1600 BFGS: 10 17:25:45 -481.365528 4.7255 BFGS: 11 17:25:45 -483.995770 4.5813 BFGS: 12 17:25:45 -486.647355 5.4296 BFGS: 13 17:25:46 -489.466173 6.0693 BFGS: 14 17:25:46 -492.371628 6.5718 BFGS: 15 17:25:46 -495.323085 6.9816 BFGS: 16 17:25:46 -498.279730 7.2914 BFGS: 17 17:25:46 -501.170435 7.4806 BFGS: 18 17:25:46 -503.913060 7.5371 BFGS: 19 17:25:47 -506.466847 7.6774 BFGS: 20 17:25:47 -508.856302 8.1592 BFGS: 21 17:25:47 -511.172569 8.4574 BFGS: 22 17:25:48 -513.504599 8.5573 BFGS: 23 17:25:48 -515.900790 8.5227 BFGS: 24 17:25:48 -518.329097 8.3475 BFGS: 25 17:25:49 -520.737729 8.0436 BFGS: 26 17:25:49 -523.058492 7.6272 BFGS: 27 17:25:49 -525.253203 7.1538 BFGS: 28 17:25:50 -527.304964 6.6543 BFGS: 29 17:25:50 -529.224185 6.1648 BFGS: 30 17:25:50 -531.034475 5.7335 BFGS: 31 17:25:51 -532.763353 5.5809 BFGS: 32 17:25:51 -534.433933 5.4172 BFGS: 33 17:25:52 -536.067817 5.2854 BFGS: 34 17:25:52 -537.676922 5.1285 BFGS: 35 17:25:53 -539.271763 4.9866 BFGS: 36 17:25:54 -540.863372 4.8402 BFGS: 37 17:25:55 -542.457411 4.6944 BFGS: 38 17:25:55 -544.077403 4.5437 BFGS: 39 17:25:55 -545.735056 4.3966 BFGS: 40 17:25:56 -547.507632 4.2061 BFGS: 41 17:25:56 -549.291340 4.0241 BFGS: 42 17:25:57 -551.337435 3.9485 BFGS: 43 17:25:57 -553.850030 3.9253 BFGS: 44 17:25:57 -556.951089 4.2626 BFGS: 45 17:25:58 -560.519938 4.7659 BFGS: 46 17:25:58 -564.720961 5.4667 BFGS: 47 17:25:59 -569.844511 6.1675 BFGS: 48 17:25:59 -576.136237 5.9766 BFGS: 49 17:26:00 -581.316537 6.3071 BFGS: 50 17:26:00 -583.411337 6.6039 BFGS: 51 17:26:01 -585.241212 6.9885 BFGS: 52 17:26:01 -586.965631 7.3340 BFGS: 53 17:26:01 -588.636095 7.6250 BFGS: 54 17:26:02 -590.272910 7.8495 BFGS: 55 17:26:02 -591.886065 7.9883 BFGS: 56 17:26:03 -593.485801 8.0215 BFGS: 57 17:26:03 -595.076399 7.9328 BFGS: 58 17:26:04 -596.665094 7.7181 BFGS: 59 17:26:04 -598.256146 7.3740 BFGS: 60 17:26:05 -599.849403 6.9173 BFGS: 61 17:26:05 -601.440985 6.3641 BFGS: 62 17:26:05 -603.029890 5.7536 BFGS: 63 17:26:06 -604.606450 5.1023 BFGS: 64 17:26:06 -606.172068 4.6523 BFGS: 65 17:26:06 -607.719653 4.5076 BFGS: 66 17:26:07 -609.236820 4.4182 BFGS: 67 17:26:07 -610.721060 4.3240 BFGS: 68 17:26:08 -612.182784 4.2365 BFGS: 69 17:26:08 -613.622971 4.1477 BFGS: 70 17:26:08 -615.053524 4.0732 BFGS: 71 17:26:09 -616.469704 3.9862 BFGS: 72 17:26:09 -617.884797 3.9185 BFGS: 73 17:26:10 -619.290619 3.8304 BFGS: 74 17:26:10 -620.699644 4.2953 BFGS: 75 17:26:11 -622.100722 4.7759 BFGS: 76 17:26:11 -623.496195 5.2825 BFGS: 77 17:26:12 -624.869336 5.7522 BFGS: 78 17:26:12 -626.226390 6.2415 BFGS: 79 17:26:13 -627.561671 6.6718 BFGS: 80 17:26:13 -628.878652 7.1152 BFGS: 81 17:26:14 -630.176993 7.4999 BFGS: 82 17:26:14 -631.458326 7.8824 BFGS: 83 17:26:15 -632.724632 8.2196 BFGS: 84 17:26:15 -633.974187 8.5477 BFGS: 85 17:26:16 -635.208873 8.8432 BFGS: 86 17:26:16 -636.427304 9.1277 BFGS: 87 17:26:16 -637.632635 9.3917 BFGS: 88 17:26:17 -638.824122 9.6495 BFGS: 89 17:26:17 -640.004385 9.8996 BFGS: 90 17:26:17 -641.177455 10.1411 BFGS: 91 17:26:18 -642.344404 10.3840 BFGS: 92 17:26:18 -643.510713 10.6165 BFGS: 93 17:26:18 -644.676114 10.8455 BFGS: 94 17:26:19 -645.841839 11.0611 BFGS: 95 17:26:19 -647.007710 11.2580 BFGS: 96 17:26:20 -648.173119 11.4268 BFGS: 97 17:26:20 -649.335367 11.5568 BFGS: 98 17:26:20 -650.492163 11.6320 BFGS: 99 17:26:21 -651.639897 11.6470 BFGS: 100 17:26:21 -652.776719 11.5764 BFGS: 101 17:26:22 -653.894356 11.4232 BFGS: 102 17:26:23 -654.990805 11.1864 BFGS: 103 17:26:23 -656.054584 11.0384 BFGS: 104 17:26:24 -657.087721 11.1131 BFGS: 105 17:26:25 -658.075245 11.3848 BFGS: 106 17:26:25 -659.030243 11.4624 BFGS: 107 17:26:25 -659.928482 11.5215 BFGS: 108 17:26:25 -660.804478 11.3385 BFGS: 109 17:26:26 -661.628844 11.3204 BFGS: 110 17:26:27 -662.461414 10.9785 BFGS: 111 17:26:28 -663.256019 10.9105 BFGS: 112 17:26:28 -664.071974 10.6502 BFGS: 113 17:26:29 -664.882191 10.5132 BFGS: 114 17:26:30 -665.715659 10.3814 BFGS: 115 17:26:30 -666.562172 10.2431 BFGS: 116 17:26:31 -667.432613 10.2076 BFGS: 117 17:26:32 -668.320373 10.0753 BFGS: 118 17:26:33 -669.230782 10.0968 BFGS: 119 17:26:33 -670.156375 10.0165 BFGS: 120 17:26:34 -670.980962 9.4865 BFGS: 121 17:26:35 -672.077041 9.6095 BFGS: 122 17:26:36 -673.295953 9.6169 BFGS: 123 17:26:37 -674.741135 9.6236 BFGS: 124 17:26:38 -676.490456 9.6042 BFGS: 125 17:26:39 -678.649452 9.5228 BFGS: 126 17:26:39 -681.343420 9.3942 BFGS: 127 17:26:40 -684.707598 9.2610 BFGS: 128 17:26:41 -688.870080 9.9280 BFGS: 129 17:26:41 -693.864535 10.4960 BFGS: 130 17:26:42 -699.504220 10.6066 BFGS: 131 17:26:42 -705.242255 9.7685 BFGS: 132 17:26:42 -709.635173 9.0006 BFGS: 133 17:26:42 -713.345328 9.1128 BFGS: 134 17:26:43 -717.070074 9.6334 BFGS: 135 17:26:43 -720.900452 11.1668 BFGS: 136 17:26:44 -724.798382 12.7470 BFGS: 137 17:26:45 -728.486123 14.1133 BFGS: 138 17:26:45 -731.802617 15.0367 BFGS: 139 17:26:46 -734.800245 16.0369 BFGS: 140 17:26:47 -737.591985 16.8227 BFGS: 141 17:26:47 -740.235185 17.3204 BFGS: 142 17:26:48 -742.738816 17.5525 BFGS: 143 17:26:49 -745.081550 17.5774 BFGS: 144 17:26:50 -747.263451 17.3969 BFGS: 145 17:26:50 -749.305940 17.1086 BFGS: 146 17:26:51 -751.243799 16.7328 BFGS: 147 17:26:51 -753.105227 16.3585 BFGS: 148 17:26:51 -754.909074 15.9671 BFGS: 149 17:26:52 -756.668690 15.6264 BFGS: 150 17:26:52 -758.389581 15.2797 BFGS: 151 17:26:53 -760.079076 14.9965 BFGS: 152 17:26:53 -761.738252 14.6905 BFGS: 153 17:26:54 -763.373787 14.4629 BFGS: 154 17:26:54 -764.987119 14.1877 BFGS: 155 17:26:54 -766.580933 14.0018 BFGS: 156 17:26:55 -768.158468 13.7460 BFGS: 157 17:26:55 -769.718682 13.5907 BFGS: 158 17:26:56 -771.266932 13.3521 BFGS: 159 17:26:56 -772.800400 13.2159 BFGS: 160 17:26:57 -774.323246 12.9965 BFGS: 161 17:26:57 -775.833345 12.8528 BFGS: 162 17:26:58 -777.335508 12.6549 BFGS: 163 17:26:58 -778.825090 12.5017 BFGS: 164 17:26:59 -780.305902 12.3187 BFGS: 165 17:26:59 -781.776987 12.1555 BFGS: 166 17:27:00 -783.238834 11.9772 BFGS: 167 17:27:00 -784.690616 11.8065 BFGS: 168 17:27:00 -786.133067 11.6268 BFGS: 169 17:27:01 -787.564932 11.4467 BFGS: 170 17:27:01 -788.988442 11.2604 BFGS: 171 17:27:01 -790.399761 11.0695 BFGS: 172 17:27:02 -791.803357 10.8798 BFGS: 173 17:27:02 -793.195097 10.6782 BFGS: 174 17:27:03 -794.579357 10.4816 BFGS: 175 17:27:04 -795.952558 10.2707 BFGS: 176 17:27:04 -797.319759 10.0698 BFGS: 177 17:27:05 -798.675430 9.8522 BFGS: 178 17:27:05 -800.027000 9.7388 BFGS: 179 17:27:05 -801.367871 9.7298 BFGS: 180 17:27:06 -802.709116 9.7345 BFGS: 181 17:27:06 -804.037776 9.7189 BFGS: 182 17:27:07 -805.369928 9.7275 BFGS: 183 17:27:08 -806.687040 9.7024 BFGS: 184 17:27:08 -808.012847 9.7134 BFGS: 185 17:27:09 -809.319345 9.6747 BFGS: 186 17:27:09 -810.636032 9.6790 BFGS: 187 17:27:10 -811.935470 9.6308 BFGS: 188 17:27:11 -813.240800 9.6151 BFGS: 189 17:27:12 -814.529426 9.6044 BFGS: 190 17:27:12 -815.819571 9.5635 BFGS: 191 17:27:13 -817.094405 9.5714 BFGS: 192 17:27:13 -818.365801 9.5342 BFGS: 193 17:27:14 -819.622696 9.5304 BFGS: 194 17:27:15 -820.872327 9.4925 BFGS: 195 17:27:15 -822.107517 9.4789 BFGS: 196 17:27:16 -823.333340 9.4387 BFGS: 197 17:27:17 -824.545082 9.4174 BFGS: 198 17:27:17 -825.746728 9.3746 BFGS: 199 17:27:18 -826.935207 9.3481 BFGS: 200 17:27:18 -828.112401 9.3057 BFGS: 201 17:27:19 -829.277676 9.2741 BFGS: 202 17:27:20 -830.432540 9.2240 BFGS: 203 17:27:20 -831.573916 9.2001 BFGS: 204 17:27:21 -832.705678 9.1471 BFGS: 205 17:27:21 -833.823280 9.1169 BFGS: 206 17:27:21 -834.928453 9.0610 BFGS: 207 17:27:22 -836.016240 9.0287 BFGS: 208 17:27:23 -837.089588 8.9718 BFGS: 209 17:27:23 -838.142654 8.9330 BFGS: 210 17:27:24 -839.177825 8.8644 BFGS: 211 17:27:24 -840.189166 8.8243 BFGS: 212 17:27:24 -841.179476 8.7452 BFGS: 213 17:27:25 -842.142902 8.6980 BFGS: 214 17:27:26 -843.082290 8.6097 BFGS: 215 17:27:26 -843.992885 8.5529 BFGS: 216 17:27:27 -844.876241 8.4534 BFGS: 217 17:27:27 -845.727950 8.3878 BFGS: 218 17:27:28 -846.552533 8.2764 BFGS: 219 17:27:28 -847.345526 8.1981 BFGS: 220 17:27:29 -848.111489 8.0801 BFGS: 221 17:27:29 -848.846351 7.9932 BFGS: 222 17:27:30 -849.554907 7.8679 BFGS: 223 17:27:31 -850.234919 7.7727 BFGS: 224 17:27:32 -850.890787 7.6368 BFGS: 225 17:27:32 -851.520335 7.5367 BFGS: 226 17:27:33 -852.128590 7.3944 BFGS: 227 17:27:34 -852.713684 7.2901 BFGS: 228 17:27:35 -853.279741 7.1457 BFGS: 229 17:27:35 -853.826039 7.0371 BFGS: 230 17:27:35 -854.357363 6.8898 BFGS: 231 17:27:36 -854.871809 6.7784 BFGS: 232 17:27:37 -855.374096 6.6316 BFGS: 233 17:27:37 -855.862911 6.5162 BFGS: 234 17:27:38 -856.341393 6.3718 BFGS: 235 17:27:38 -856.808960 6.2530 BFGS: 236 17:27:39 -857.268628 6.1095 BFGS: 237 17:27:39 -857.719593 5.9893 BFGS: 238 17:27:39 -858.164410 5.8472 BFGS: 239 17:27:40 -858.602415 5.7293 BFGS: 240 17:27:40 -859.036091 5.5886 BFGS: 241 17:27:40 -859.464439 5.4668 BFGS: 242 17:27:41 -859.889561 5.3298 BFGS: 243 17:27:41 -860.310741 5.2074 BFGS: 244 17:27:42 -860.729721 5.0712 BFGS: 245 17:27:43 -861.145675 4.9499 BFGS: 246 17:27:43 -861.560289 4.8161 BFGS: 247 17:27:44 -861.972916 4.8737 BFGS: 248 17:27:45 -862.384413 4.9659 BFGS: 249 17:27:45 -862.794489 5.0569 BFGS: 250 17:27:46 -863.204204 5.1540 BFGS: 251 17:27:46 -863.612569 5.2508 BFGS: 252 17:27:46 -864.020933 5.3526 BFGS: 253 17:27:47 -864.428621 5.4544 BFGS: 254 17:27:47 -864.836485 5.5605 BFGS: 255 17:27:48 -865.243949 5.6662 BFGS: 256 17:27:48 -865.651736 5.7752 BFGS: 257 17:27:49 -866.059286 5.8846 BFGS: 258 17:27:49 -866.467263 5.9961 BFGS: 259 17:27:50 -866.875095 6.1087 BFGS: 260 17:27:50 -867.283312 6.2227 BFGS: 261 17:27:51 -867.691427 6.3380 BFGS: 262 17:27:51 -868.099937 6.4548 BFGS: 263 17:27:52 -868.508553 6.5736 BFGS: 264 17:27:52 -868.917316 6.6937 BFGS: 265 17:27:53 -869.326217 6.8156 BFGS: 266 17:27:54 -869.735626 6.9359 BFGS: 267 17:27:54 -870.144934 7.0581 BFGS: 268 17:27:54 -870.554512 7.1849 BFGS: 269 17:27:55 -870.964796 7.3077 BFGS: 270 17:27:55 -871.375550 7.4416 BFGS: 271 17:27:56 -871.787598 7.5619 BFGS: 272 17:27:57 -872.198689 7.6998 BFGS: 273 17:27:57 -872.609685 7.8376 BFGS: 274 17:27:58 -873.020574 7.9774 BFGS: 275 17:27:58 -873.431472 8.1187 BFGS: 276 17:27:59 -873.842311 8.2627 BFGS: 277 17:27:59 -874.253024 8.4071 BFGS: 278 17:28:00 -874.663635 8.5534 BFGS: 279 17:28:00 -875.074126 8.7016 BFGS: 280 17:28:01 -875.484835 8.8475 BFGS: 281 17:28:02 -875.895290 8.9964 BFGS: 282 17:28:02 -876.305818 9.1466 BFGS: 283 17:28:03 -876.717070 9.2960 BFGS: 284 17:28:03 -877.128395 9.4474 BFGS: 285 17:28:04 -877.540256 9.5976 BFGS: 286 17:28:04 -877.952068 9.7508 BFGS: 287 17:28:04 -878.364087 9.9049 BFGS: 288 17:28:05 -878.776542 10.0573 BFGS: 289 17:28:05 -879.189297 10.2142 BFGS: 290 17:28:06 -879.602983 10.3699 BFGS: 291 17:28:06 -880.017214 10.5283 BFGS: 292 17:28:07 -880.432436 10.6814 BFGS: 293 17:28:08 -880.848952 10.8402 BFGS: 294 17:28:09 -881.267221 10.9911 BFGS: 295 17:28:09 -881.685383 11.1606 BFGS: 296 17:28:11 -882.106323 11.2807 BFGS: 297 17:28:11 -882.526967 11.4093 BFGS: 298 17:28:12 -882.951863 11.6536 BFGS: 299 17:28:13 -883.376246 11.8739 BFGS: 300 17:28:14 -883.800628 12.0899 BFGS: 301 17:28:15 -884.224482 12.3219 BFGS: 302 17:28:15 -884.641827 12.6933 BFGS: 303 17:28:16 -885.090347 12.6806 BFGS: 304 17:28:17 -885.533508 12.7464 BFGS: 305 17:28:17 -885.948798 13.4098 BFGS: 306 17:28:18 -886.399795 13.5906 BFGS: 307 17:28:19 -886.862253 13.6818 BFGS: 308 17:28:20 -887.326354 13.7475 BFGS: 309 17:28:21 -887.789900 13.8628 BFGS: 310 17:28:22 -888.259115 13.9987 BFGS: 311 17:28:22 -888.735053 14.1417 BFGS: 312 17:28:24 -889.219629 14.2799 BFGS: 313 17:28:24 -889.711933 14.4211 BFGS: 314 17:28:25 -890.213810 14.5590 BFGS: 315 17:28:27 -890.725967 14.6979 BFGS: 316 17:28:27 -891.250268 14.8352 BFGS: 317 17:28:28 -891.789251 14.9683 BFGS: 318 17:28:29 -892.343417 15.1020 BFGS: 319 17:28:30 -892.915105 15.2330 BFGS: 320 17:28:31 -893.506476 15.4591 BFGS: 321 17:28:32 -894.120474 15.6846 BFGS: 322 17:28:33 -894.760176 15.9082 BFGS: 323 17:28:34 -895.429821 16.1295 BFGS: 324 17:28:35 -896.135351 16.3486 BFGS: 325 17:28:35 -896.881192 16.5657 BFGS: 326 17:28:36 -897.673452 16.7751 BFGS: 327 17:28:37 -898.518761 16.9810 BFGS: 328 17:28:37 -899.426272 17.1797 BFGS: 329 17:28:38 -900.406527 17.3685 BFGS: 330 17:28:38 -901.473202 17.5495 BFGS: 331 17:28:39 -902.641220 17.7160 BFGS: 332 17:28:39 -903.930595 17.8673 BFGS: 333 17:28:40 -905.367608 17.9981 BFGS: 334 17:28:40 -906.983550 18.1034 BFGS: 335 17:28:41 -908.823820 18.1771 BFGS: 336 17:28:41 -910.948891 18.2118 BFGS: 337 17:28:42 -913.446250 18.1987 BFGS: 338 17:28:43 -916.442281 18.1276 BFGS: 339 17:28:43 -920.116793 17.9835 BFGS: 340 17:28:43 -924.424375 17.7618 BFGS: 341 17:28:44 -928.911329 17.4764 BFGS: 342 17:28:44 -933.573282 17.1147 BFGS: 343 17:28:45 -938.392210 16.6317 BFGS: 344 17:28:45 -943.313366 15.9515 BFGS: 345 17:28:46 -948.221843 14.9744 BFGS: 346 17:28:46 -952.994011 13.6334 BFGS: 347 17:28:46 -957.639472 11.8118 BFGS: 348 17:28:46 -961.847266 11.8379 BFGS: 349 17:28:46 -964.358034 11.9782 BFGS: 350 17:28:47 -966.301220 12.0726 BFGS: 351 17:28:47 -967.933553 12.1436 BFGS: 352 17:28:47 -969.343782 12.2081 BFGS: 353 17:28:48 -970.592317 12.2675 BFGS: 354 17:28:48 -971.723790 12.3249 BFGS: 355 17:28:48 -972.770565 12.3800 BFGS: 356 17:28:49 -973.756153 12.4330 BFGS: 357 17:28:49 -974.696239 12.4839 BFGS: 358 17:28:50 -975.603117 12.5329 BFGS: 359 17:28:50 -976.485942 12.5839 BFGS: 360 17:28:51 -977.350329 12.6338 BFGS: 361 17:28:51 -978.200881 12.6797 BFGS: 362 17:28:52 -979.041088 12.7244 BFGS: 363 17:28:52 -979.872698 12.7680 BFGS: 364 17:28:52 -980.698550 12.8111 BFGS: 365 17:28:53 -981.519094 12.8534 BFGS: 366 17:28:53 -982.335959 12.8959 BFGS: 367 17:28:54 -983.149986 12.9368 BFGS: 368 17:28:54 -983.961920 12.9769 BFGS: 369 17:28:54 -984.772349 13.0162 BFGS: 370 17:28:55 -985.581787 13.0546 BFGS: 371 17:28:55 -986.390794 13.0919 BFGS: 372 17:28:56 -987.200891 13.1304 BFGS: 373 17:28:56 -988.012536 13.1694 BFGS: 374 17:28:57 -988.829357 13.2034 BFGS: 375 17:28:57 -989.654091 13.2378 BFGS: 376 17:28:58 -990.494341 13.2670 BFGS: 377 17:28:58 -991.356220 13.2986 BFGS: 378 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-2059.813781 0.8444 BFGS: 1399 17:39:39 -2059.814889 0.8502 BFGS: 1400 17:39:40 -2059.815952 0.8558 BFGS: 1401 17:39:40 -2059.816971 0.8614 BFGS: 1402 17:39:41 -2059.817948 0.8669 BFGS: 1403 17:39:41 -2059.818883 0.8722 BFGS: 1404 17:39:42 -2059.819778 0.8774 BFGS: 1405 17:39:42 -2059.820632 0.8824 BFGS: 1406 17:39:43 -2059.821447 0.8872 BFGS: 1407 17:39:44 -2059.822225 0.8918 BFGS: 1408 17:39:44 -2059.822965 0.8961 BFGS: 1409 17:39:45 -2059.823671 0.9001 BFGS: 1410 17:39:46 -2059.824342 0.9037 BFGS: 1411 17:39:46 -2059.824980 0.9070 BFGS: 1412 17:39:47 -2059.825587 0.9099 BFGS: 1413 17:39:47 -2059.826165 0.9123 BFGS: 1414 17:39:48 -2059.826715 0.9142 BFGS: 1415 17:39:48 -2059.827239 0.9156 BFGS: 1416 17:39:49 -2059.827739 0.9164 BFGS: 1417 17:39:49 -2059.828216 0.9166 BFGS: 1418 17:39:50 -2059.828672 0.9160 BFGS: 1419 17:39:51 -2059.829109 0.9148 BFGS: 1420 17:39:51 -2059.829528 0.9128 BFGS: 1421 17:39:52 -2059.829931 0.9100 BFGS: 1422 17:39:53 -2059.830318 0.9063 BFGS: 1423 17:39:53 -2059.830691 0.9018 BFGS: 1424 17:39:54 -2059.831050 0.8962 BFGS: 1425 17:39:55 -2059.831394 0.8896 BFGS: 1426 17:39:55 -2059.831724 0.8819 BFGS: 1427 17:39:55 -2059.832038 0.8731 BFGS: 1428 17:39:56 -2059.832334 0.8659 BFGS: 1429 17:39:56 -2059.832613 0.8542 BFGS: 1430 17:39:57 -2059.832862 0.8430 BFGS: 1431 17:39:57 -2059.833083 0.8283 BFGS: 1432 17:39:57 -2059.833265 0.8126 BFGS: 1433 17:39:58 -2059.833402 0.7931 BFGS: 1434 17:39:59 -2059.833471 0.7702 BFGS: 1435 17:39:59 -2059.833480 0.7645 BFGS: 1436 17:40:00 -2059.833495 0.7593 BFGS: 1437 17:40:00 -2059.833499 0.7579 BFGS: 1438 17:40:01 -2059.833500 0.7612 BFGS: 1439 17:40:01 -2059.833501 0.7620 BFGS: 1440 17:40:02 -2059.833501 0.7634 BFGS: 1441 17:40:02 -2059.833501 0.7635 BFGS: 1442 17:40:03 -2059.833502 0.7646 BFGS: 1443 17:40:03 -2059.833502 0.7657 BFGS: 1444 17:40:04 -2059.833505 0.7677 BFGS: 1445 17:40:04 -2059.833511 0.7705 BFGS: 1446 17:40:05 -2059.833525 0.7751 BFGS: 1447 17:40:06 -2059.833564 0.7822 BFGS: 1448 17:40:06 -2059.833663 0.7934 BFGS: 1449 17:40:07 -2059.833922 0.8107 BFGS: 1450 17:40:08 -2059.834598 0.8374 BFGS: 1451 17:40:08 -2059.836348 0.8771 BFGS: 1452 17:40:09 -2059.840829 0.9323 BFGS: 1453 17:40:10 -2059.850192 0.9827 BFGS: 1454 17:40:10 -2059.868264 1.0082 BFGS: 1455 17:40:11 -2059.904991 0.9671 BFGS: 1456 17:40:12 -2059.936158 0.8852 BFGS: 1457 17:40:13 -2059.958789 0.8404 BFGS: 1458 17:40:13 -2059.978741 0.7564 BFGS: 1459 17:40:13 -2059.994864 0.6571 BFGS: 1460 17:40:14 -2060.009601 0.5364 BFGS: 1461 17:40:14 -2060.020434 0.4159 BFGS: 1462 17:40:15 -2060.028640 0.2885 BFGS: 1463 17:40:16 -2060.033814 0.1570 BFGS: 1464 17:40:17 -2060.035911 0.0307 BFGS: 1465 17:40:17 -2060.035991 0.0035 BFGS: 1466 17:40:18 -2060.035992 0.0016 BFGS: 1467 17:40:19 -2060.035993 0.0004 BFGS: 1468 17:40:19 -2060.035993 0.0002 BFGS: 1469 17:40:20 -2060.035993 0.0001 BFGS: 1470 17:40:21 -2060.035993 0.0000 BFGS: 1471 17:40:21 -2060.035993 0.0000 BFGS: 1472 17:40:22 -2060.035993 0.0000 BFGS: 1473 17:40:23 -2060.035993 0.0000 BFGS: 1474 17:40:23 -2060.035993 0.0000 BFGS: 1475 17:40:24 -2060.035993 0.0000 BFGS: 1476 17:40:25 -2060.035993 0.0000 BFGS: 1477 17:40:25 -2060.035993 0.0000 BFGS: 1478 17:40:25 -2060.035993 0.0000 BFGS: 1479 17:40:26 -2060.035993 0.0000 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