element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP24_14_4e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7091', '0.5697374', '1.1502566', '123.9617', '0.78925885', '0.16497316', '0.80836652', '0.71822615', '0.35196431', '0.015322671', '0.48040729', '0.022269355', '0.78712093', '0.058219038', '0.28639823', '0.76661534', '0.62681973', '0.26484179', '0.82970055', '0.87580824', '0.10026463', '0.7043275'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.17252581 0.16497316 0.98089233] [0.68758081 0.35196431 0.70290348] [0.90616543 0.02226936 0.69328636] [0.52498836 0.28639823 0.2916037 ] [0.96741863 0.26484179 0.79711918] [0.46715324 0.10026463 0.17148074]] spacegroup = 14 cell = [[8.8728, 0, 0], [0, 4.9619, 0], [-11.928153840214, 0, 8.155548789272]] ========================================= Step Time Energy fmax BFGS: 0 15:59:10 -102.172060 22.285815 BFGS: 1 15:59:11 -115.311464 18.702532 BFGS: 2 15:59:12 -124.437791 22.123044 BFGS: 3 15:59:13 -134.436258 14.646282 BFGS: 4 15:59:13 -143.947446 13.276730 BFGS: 5 15:59:14 -149.917487 11.050584 BFGS: 6 15:59:14 -154.550476 7.123471 BFGS: 7 15:59:14 -157.835024 4.872145 BFGS: 8 15:59:15 -159.478601 4.299475 BFGS: 9 15:59:15 -160.556933 3.618987 BFGS: 10 15:59:15 -160.826809 3.994843 BFGS: 11 15:59:16 -161.210142 4.297205 BFGS: 12 15:59:17 -161.583103 4.508409 BFGS: 13 15:59:17 -161.962076 4.656494 BFGS: 14 15:59:18 -162.349139 4.794759 BFGS: 15 15:59:18 -162.741019 4.927427 BFGS: 16 15:59:19 -163.133877 5.059461 BFGS: 17 15:59:19 -163.527519 5.192284 BFGS: 18 15:59:20 -163.922982 5.323278 BFGS: 19 15:59:21 -164.320728 5.448914 BFGS: 20 15:59:21 -164.722067 5.569418 BFGS: 21 15:59:22 -165.126419 5.694223 BFGS: 22 15:59:23 -165.535758 5.806915 BFGS: 23 15:59:24 -165.949760 5.917782 BFGS: 24 15:59:25 -166.370291 6.031034 BFGS: 25 15:59:26 -166.798909 6.138119 BFGS: 26 15:59:27 -167.236162 6.240638 BFGS: 27 15:59:28 -167.682975 6.343073 BFGS: 28 15:59:29 -168.140914 6.446061 BFGS: 29 15:59:30 -168.611774 6.541236 BFGS: 30 15:59:30 -169.095650 6.636491 BFGS: 31 15:59:31 -169.594265 6.732137 BFGS: 32 15:59:32 -170.109513 6.827653 BFGS: 33 15:59:32 -170.642796 6.923994 BFGS: 34 15:59:33 -171.195643 7.040252 BFGS: 35 15:59:34 -171.769786 7.135367 BFGS: 36 15:59:35 -172.368137 7.233492 BFGS: 37 15:59:35 -172.994602 7.337353 BFGS: 38 15:59:36 -173.653963 7.442321 BFGS: 39 15:59:37 -174.352872 7.551020 BFGS: 40 15:59:38 -175.100472 7.667659 BFGS: 41 15:59:39 -175.910674 7.790765 BFGS: 42 15:59:40 -176.805229 7.923235 BFGS: 43 15:59:41 -177.816910 8.070966 BFGS: 44 15:59:42 -178.998105 8.235273 BFGS: 45 15:59:43 -180.426252 8.419854 BFGS: 46 15:59:43 -182.202721 8.638124 BFGS: 47 15:59:44 -184.439299 8.868815 BFGS: 48 15:59:45 -187.296187 9.384476 BFGS: 49 15:59:46 -190.992884 10.322486 BFGS: 50 15:59:47 -194.859261 9.046150 BFGS: 51 15:59:48 -196.536255 8.760061 BFGS: 52 15:59:48 -197.525504 8.608461 BFGS: 53 15:59:49 -198.452747 8.513276 BFGS: 54 15:59:50 -199.364440 8.435762 BFGS: 55 15:59:51 -200.269696 8.368524 BFGS: 56 15:59:51 -201.173118 8.299118 BFGS: 57 15:59:52 -202.076517 8.226325 BFGS: 58 15:59:53 -202.980044 8.153871 BFGS: 59 15:59:54 -203.882472 8.066430 BFGS: 60 15:59:54 -204.783395 7.977133 BFGS: 61 15:59:55 -205.682267 7.883508 BFGS: 62 15:59:56 -206.580751 7.979332 BFGS: 63 15:59:57 -207.478154 8.246785 BFGS: 64 15:59:58 -208.375387 8.539775 BFGS: 65 16:00:00 -209.272316 8.863393 BFGS: 66 16:00:00 -210.170312 9.216640 BFGS: 67 16:00:00 -211.070913 9.599951 BFGS: 68 16:00:01 -211.960693 10.029803 BFGS: 69 16:00:02 -212.831341 10.484038 BFGS: 70 16:00:02 -213.677550 10.961314 BFGS: 71 16:00:03 -214.500236 11.453997 BFGS: 72 16:00:04 -215.303839 11.971018 BFGS: 73 16:00:05 -216.094361 12.491668 BFGS: 74 16:00:06 -216.876566 13.026066 BFGS: 75 16:00:07 -217.653556 13.569357 BFGS: 76 16:00:07 -218.427264 14.126736 BFGS: 77 16:00:07 -219.201472 14.691411 BFGS: 78 16:00:08 -219.977368 15.266247 BFGS: 79 16:00:09 -220.755285 15.846799 BFGS: 80 16:00:09 -221.536008 16.436925 BFGS: 81 16:00:10 -222.319578 17.040218 BFGS: 82 16:00:10 -223.103710 17.658452 BFGS: 83 16:00:12 -223.888117 18.290957 BFGS: 84 16:00:13 -224.675530 18.919296 BFGS: 85 16:00:14 -225.467910 19.568117 BFGS: 86 16:00:15 -226.273576 20.165130 BFGS: 87 16:00:16 -227.080541 20.964665 BFGS: 88 16:00:17 -227.868332 21.965359 BFGS: 89 16:00:18 -228.735215 22.630657 BFGS: 90 16:00:19 -229.670109 23.194180 BFGS: 91 16:00:20 -230.730594 23.747305 BFGS: 92 16:00:22 -231.999694 24.167785 BFGS: 93 16:00:23 -233.549085 24.888312 BFGS: 94 16:00:24 -235.424782 25.616824 BFGS: 95 16:00:25 -237.705521 26.128523 BFGS: 96 16:00:25 -240.463053 26.409351 BFGS: 97 16:00:26 -243.788814 26.393758 BFGS: 98 16:00:27 -247.770919 26.087630 BFGS: 99 16:00:28 -252.510734 25.484619 BFGS: 100 16:00:30 -258.148022 24.616278 BFGS: 101 16:00:31 -264.907029 23.490937 BFGS: 102 16:00:32 -273.209032 22.059222 BFGS: 103 16:00:33 -281.929367 20.612075 BFGS: 104 16:00:34 -289.088726 19.356448 BFGS: 105 16:00:35 -294.371220 18.452674 BFGS: 106 16:00:36 -298.626333 17.721206 BFGS: 107 16:00:37 -302.341296 17.136946 BFGS: 108 16:00:38 -305.743088 16.635151 BFGS: 109 16:00:39 -308.925636 16.149932 BFGS: 110 16:00:39 -311.922113 15.661038 BFGS: 111 16:00:40 -314.755310 15.203788 BFGS: 112 16:00:41 -317.463788 14.801672 BFGS: 113 16:00:43 -320.079700 14.468212 BFGS: 114 16:00:44 -322.618333 14.237278 BFGS: 115 16:00:45 -325.100783 14.381266 BFGS: 116 16:00:45 -327.533765 14.817538 BFGS: 117 16:00:46 -329.918820 15.261418 BFGS: 118 16:00:47 -332.260692 15.690949 BFGS: 119 16:00:48 -334.563254 16.087715 BFGS: 120 16:00:49 -336.826346 16.467166 BFGS: 121 16:00:50 -339.062766 16.807049 BFGS: 122 16:00:51 -341.274282 17.130002 BFGS: 123 16:00:52 -343.471219 17.426499 BFGS: 124 16:00:52 -345.658043 17.700990 BFGS: 125 16:00:53 -347.836559 17.971987 BFGS: 126 16:00:54 -350.017245 18.199158 BFGS: 127 16:00:55 -352.188898 18.432197 BFGS: 128 16:00:56 -354.363228 18.615335 BFGS: 129 16:00:57 -356.531214 18.821438 BFGS: 130 16:00:57 -358.708838 18.974881 BFGS: 131 16:00:59 -360.875822 19.158561 BFGS: 132 16:00:59 -363.052068 19.295668 BFGS: 133 16:01:00 -365.217731 19.475463 BFGS: 134 16:01:01 -367.396111 19.621678 BFGS: 135 16:01:02 -369.571749 19.789790 BFGS: 136 16:01:03 -371.754375 19.936811 BFGS: 137 16:01:03 -373.929531 20.105361 BFGS: 138 16:01:04 -376.088595 20.702871 BFGS: 139 16:01:05 -378.220911 22.497999 BFGS: 140 16:01:05 -380.334560 24.329651 BFGS: 141 16:01:06 -382.421607 26.193287 BFGS: 142 16:01:06 -384.498415 28.074511 BFGS: 143 16:01:07 -386.558451 29.975324 BFGS: 144 16:01:07 -388.611046 31.887438 BFGS: 145 16:01:08 -390.646333 33.807120 BFGS: 146 16:01:09 -392.674106 35.719171 BFGS: 147 16:01:10 -394.686775 37.625399 BFGS: 148 16:01:10 -396.692075 39.510296 BFGS: 149 16:01:11 -398.678134 41.387303 BFGS: 150 16:01:12 -400.655259 43.226420 BFGS: 151 16:01:13 -402.610374 45.045982 BFGS: 152 16:01:13 -404.558509 46.813306 BFGS: 153 16:01:13 -406.471773 48.538395 BFGS: 154 16:01:14 -408.366724 50.180658 BFGS: 155 16:01:15 -410.239699 51.816945 BFGS: 156 16:01:15 -412.081427 53.314404 BFGS: 157 16:01:16 -413.924440 54.817119 BFGS: 158 16:01:16 -415.719233 56.217122 BFGS: 159 16:01:17 -417.532826 57.559196 BFGS: 160 16:01:17 -419.287540 58.857845 BFGS: 161 16:01:18 -421.077920 60.036693 BFGS: 162 16:01:19 -422.803356 61.234534 BFGS: 163 16:01:19 -424.566478 62.273350 BFGS: 164 16:01:20 -426.279575 63.353487 BFGS: 165 16:01:21 -428.014168 64.284142 BFGS: 166 16:01:21 -429.716840 65.251934 BFGS: 167 16:01:22 -431.429683 66.088886 BFGS: 168 16:01:22 -433.126029 66.969222 BFGS: 169 16:01:23 -434.829152 67.721303 BFGS: 170 16:01:23 -436.522823 68.537151 BFGS: 171 16:01:24 -438.221282 69.211401 BFGS: 172 16:01:25 -439.915394 69.958579 BFGS: 173 16:01:25 -441.611333 70.546505 BFGS: 174 16:01:26 -443.304874 71.196643 BFGS: 175 16:01:26 -444.999325 71.679543 BFGS: 176 16:01:27 -446.687597 72.199874 BFGS: 177 16:01:27 -448.372673 72.545700 BFGS: 178 16:01:28 -450.042199 72.929519 BFGS: 179 16:01:28 -451.703228 73.134857 BFGS: 180 16:01:29 -453.336478 73.411822 BFGS: 181 16:01:29 -454.957683 73.471094 BFGS: 182 16:01:30 -456.540650 73.657354 BFGS: 183 16:01:31 -458.109138 73.564608 BFGS: 184 16:01:31 -459.629773 73.659319 BFGS: 185 16:01:32 -461.141699 73.460388 BFGS: 186 16:01:33 -462.594920 73.412516 BFGS: 187 16:01:34 -464.048687 73.177089 BFGS: 188 16:01:35 -465.435958 72.902213 BFGS: 189 16:01:36 -466.842085 72.720350 BFGS: 190 16:01:36 -468.176569 72.145507 BFGS: 191 16:01:38 -469.539896 72.018584 BFGS: 192 16:01:39 -470.848539 71.274361 BFGS: 193 16:01:39 -472.167725 70.977295 BFGS: 194 16:01:40 -473.467687 70.198308 BFGS: 195 16:01:41 -474.772044 69.711599 BFGS: 196 16:01:42 -476.082119 68.863335 BFGS: 197 16:01:43 -477.401221 68.195693 BFGS: 198 16:01:43 -478.744386 67.236049 BFGS: 199 16:01:44 -480.111229 66.380051 BFGS: 200 16:01:45 -481.524480 65.270700 BFGS: 201 16:01:46 -482.991530 64.148876 BFGS: 202 16:01:47 -484.519478 62.872990 BFGS: 203 16:01:47 -486.152706 61.374182 BFGS: 204 16:01:47 -487.878239 59.862305 BFGS: 205 16:01:47 -489.690748 59.082138 BFGS: 206 16:01:47 -491.419639 60.389092 BFGS: 207 16:01:47 -493.109018 61.197747 BFGS: 208 16:01:47 -494.758559 62.322052 BFGS: 209 16:01:47 -496.404453 63.212447 BFGS: 210 16:01:48 -498.051322 64.242229 BFGS: 211 16:01:48 -499.723876 65.159732 BFGS: 212 16:01:48 -501.420764 66.142195 BFGS: 213 16:01:48 -503.160105 67.069234 BFGS: 214 16:01:49 -504.943807 68.020681 BFGS: 215 16:01:50 -506.787702 68.956185 BFGS: 216 16:01:51 -508.698430 69.882190 BFGS: 217 16:01:52 -510.689643 70.819197 BFGS: 218 16:01:53 -512.777924 71.729853 BFGS: 219 16:01:53 -514.979859 72.651252 BFGS: 220 16:01:54 -517.331191 73.503734 BFGS: 221 16:01:55 -519.851587 74.386041 BFGS: 222 16:01:56 -522.625692 75.104023 BFGS: 223 16:01:57 -525.640589 75.781641 BFGS: 224 16:01:57 -529.135295 76.206279 BFGS: 225 16:01:58 -532.997780 76.005905 BFGS: 226 16:01:59 -536.761801 75.732770 BFGS: 227 16:01:59 -540.024709 74.084119 BFGS: 228 16:02:00 -543.018842 73.169660 BFGS: 229 16:02:01 -545.890716 71.004329 BFGS: 230 16:02:02 -548.624955 69.582965 BFGS: 231 16:02:02 -551.340387 67.391791 BFGS: 232 16:02:03 -553.994025 65.618403 BFGS: 233 16:02:04 -556.638665 63.453606 BFGS: 234 16:02:05 -559.266500 61.495704 BFGS: 235 16:02:06 -561.888462 59.324365 BFGS: 236 16:02:06 -564.513522 57.282382 BFGS: 237 16:02:07 -567.135707 55.106511 BFGS: 238 16:02:08 -569.782425 53.051839 BFGS: 239 16:02:09 -572.429378 50.893284 BFGS: 240 16:02:10 -575.114918 49.822919 BFGS: 241 16:02:11 -577.809732 49.298921 BFGS: 242 16:02:12 -580.554659 48.692487 BFGS: 243 16:02:13 -583.312999 48.021479 BFGS: 244 16:02:14 -586.122102 47.262389 BFGS: 245 16:02:15 -588.944469 46.456448 BFGS: 246 16:02:16 -591.830547 45.559412 BFGS: 247 16:02:17 -594.733153 44.610038 BFGS: 248 16:02:18 -597.677703 43.596881 BFGS: 249 16:02:19 -600.635205 42.548313 BFGS: 250 16:02:20 -603.625830 41.439893 BFGS: 251 16:02:21 -606.622144 40.321098 BFGS: 252 16:02:21 -609.636187 39.670395 BFGS: 253 16:02:22 -612.643292 39.096853 BFGS: 254 16:02:22 -615.658966 38.423763 BFGS: 255 16:02:23 -618.664231 37.811941 BFGS: 256 16:02:24 -621.661832 37.117123 BFGS: 257 16:02:25 -624.647611 36.450997 BFGS: 258 16:02:26 -627.621073 35.715740 BFGS: 259 16:02:27 -630.578153 34.984331 BFGS: 260 16:02:28 -633.511890 34.165169 BFGS: 261 16:02:29 -636.418076 33.363641 BFGS: 262 16:02:29 -639.299284 33.683764 BFGS: 263 16:02:30 -642.155611 33.982735 BFGS: 264 16:02:31 -644.979771 34.107994 BFGS: 265 16:02:32 -647.775979 34.108220 BFGS: 266 16:02:32 -650.536419 33.955597 BFGS: 267 16:02:33 -653.275498 33.677771 BFGS: 268 16:02:34 -655.975276 33.253786 BFGS: 269 16:02:35 -658.652476 32.707744 BFGS: 270 16:02:36 -661.280031 32.036424 BFGS: 271 16:02:37 -663.891748 31.248613 BFGS: 272 16:02:38 -666.445205 30.362571 BFGS: 273 16:02:39 -668.972367 29.385910 BFGS: 274 16:02:39 -671.428478 28.334148 BFGS: 275 16:02:40 -673.841917 27.248214 BFGS: 276 16:02:41 -676.173932 26.109653 BFGS: 277 16:02:42 -678.465714 24.971522 BFGS: 278 16:02:43 -680.650472 23.936533 BFGS: 279 16:02:43 -682.787050 23.641247 BFGS: 280 16:02:44 -684.795106 23.180853 BFGS: 281 16:02:45 -686.752647 22.880485 BFGS: 282 16:02:45 -688.574148 23.091105 BFGS: 283 16:02:47 -690.357987 24.210307 BFGS: 284 16:02:47 -692.015596 25.496141 BFGS: 285 16:02:49 -693.652286 26.605995 BFGS: 286 16:02:50 -695.197772 27.832569 BFGS: 287 16:02:50 -696.731141 28.940711 BFGS: 288 16:02:51 -698.211712 30.077068 BFGS: 289 16:02:53 -699.687078 31.152921 BFGS: 290 16:02:54 -701.149594 32.187170 BFGS: 291 16:02:55 -702.616349 33.189391 BFGS: 292 16:02:56 -704.096948 34.107076 BFGS: 293 16:02:57 -705.589953 34.979599 BFGS: 294 16:02:58 -707.109868 35.728508 BFGS: 295 16:02:59 -708.655135 36.379379 BFGS: 296 16:03:00 -710.244726 36.828074 BFGS: 297 16:03:00 -711.818905 37.098426 BFGS: 298 16:03:01 -713.346561 36.999954 BFGS: 299 16:03:02 -714.837776 37.339804 BFGS: 300 16:03:02 -716.314935 37.870511 BFGS: 301 16:03:03 -717.861517 38.486084 BFGS: 302 16:03:04 -719.613645 37.957741 BFGS: 303 16:03:04 -721.455138 37.054277 BFGS: 304 16:03:05 -723.101140 35.056150 BFGS: 305 16:03:05 -724.561997 33.364616 BFGS: 306 16:03:06 -725.921798 31.574395 BFGS: 307 16:03:06 -727.197903 30.056946 BFGS: 308 16:03:07 -728.423918 28.586883 BFGS: 309 16:03:07 -729.611689 27.240228 BFGS: 310 16:03:08 -730.771506 25.920432 BFGS: 311 16:03:08 -731.911664 24.647783 BFGS: 312 16:03:09 -733.036764 23.372440 BFGS: 313 16:03:09 -734.150039 22.098336 BFGS: 314 16:03:10 -735.253898 20.799658 BFGS: 315 16:03:10 -736.349481 19.614086 BFGS: 316 16:03:11 -737.438093 19.455432 BFGS: 317 16:03:11 -738.518031 19.295308 BFGS: 318 16:03:12 -739.590507 19.133787 BFGS: 319 16:03:12 -740.655325 18.976487 BFGS: 320 16:03:13 -741.715399 18.827170 BFGS: 321 16:03:13 -742.773623 18.677816 BFGS: 322 16:03:14 -743.835417 18.536415 BFGS: 323 16:03:15 -744.917398 18.392808 BFGS: 324 16:03:15 -746.041798 18.243340 BFGS: 325 16:03:16 -747.263510 18.038299 BFGS: 326 16:03:16 -748.700287 17.733652 BFGS: 327 16:03:17 -749.813122 17.338863 BFGS: 328 16:03:17 -750.856248 16.957388 BFGS: 329 16:03:18 -751.669133 16.561607 BFGS: 330 16:03:19 -752.388468 16.266748 BFGS: 331 16:03:20 -753.020052 15.838609 BFGS: 332 16:03:21 -753.610588 15.604181 BFGS: 333 16:03:22 -754.132042 14.995730 BFGS: 334 16:03:23 -754.643344 14.874862 BFGS: 335 16:03:23 -755.107566 13.855166 BFGS: 336 16:03:24 -755.588057 14.127435 BFGS: 337 16:03:25 -756.039145 13.195402 BFGS: 338 16:03:26 -756.484198 13.265624 BFGS: 339 16:03:27 -756.826925 13.240792 BFGS: 340 16:03:28 -757.102623 13.323170 BFGS: 341 16:03:28 -757.333836 13.370909 BFGS: 342 16:03:29 -757.535061 13.421787 BFGS: 343 16:03:30 -757.719080 13.413450 BFGS: 344 16:03:31 -757.894456 13.341801 BFGS: 345 16:03:32 -758.068984 13.159703 BFGS: 346 16:03:33 -758.248678 12.827896 BFGS: 347 16:03:34 -758.403947 12.382661 BFGS: 348 16:03:35 -758.566201 11.939081 BFGS: 349 16:03:36 -758.737674 11.583031 BFGS: 350 16:03:36 -758.924161 11.382442 BFGS: 351 16:03:37 -759.135366 11.281500 BFGS: 352 16:03:38 -759.328755 11.407819 BFGS: 353 16:03:38 -759.431624 11.668475 BFGS: 354 16:03:39 -759.494598 11.977871 BFGS: 355 16:03:40 -759.532256 12.049891 BFGS: 356 16:03:41 -759.605230 11.978511 BFGS: 357 16:03:42 -759.708355 11.643919 BFGS: 358 16:03:42 -759.833599 11.163655 BFGS: 359 16:03:43 -759.946062 10.734550 BFGS: 360 16:03:44 -760.053781 10.367385 BFGS: 361 16:03:45 -760.158452 10.047323 BFGS: 362 16:03:46 -760.260267 9.774310 BFGS: 363 16:03:47 -760.359143 9.542338 BFGS: 364 16:03:48 -760.455194 9.339367 BFGS: 365 16:03:49 -760.548843 9.169483 BFGS: 366 16:03:50 -760.640281 9.023959 BFGS: 367 16:03:51 -760.729880 8.900773 BFGS: 368 16:03:52 -760.818022 8.796911 BFGS: 369 16:03:54 -760.904941 8.712626 BFGS: 370 16:03:55 -760.990730 8.644060 BFGS: 371 16:03:56 -761.075513 8.590885 BFGS: 372 16:03:57 -761.159331 8.552130 BFGS: 373 16:03:58 -761.242031 8.528398 BFGS: 374 16:03:59 -761.323471 8.516849 BFGS: 375 16:04:00 -761.403552 8.519059 BFGS: 376 16:04:01 -761.482060 8.534186 BFGS: 377 16:04:01 -761.558706 8.561966 BFGS: 378 16:04:02 -761.633305 8.602261 BFGS: 379 16:04:04 -761.705637 8.654643 BFGS: 380 16:04:05 -761.775396 8.718299 BFGS: 381 16:04:06 -761.842448 8.792805 BFGS: 382 16:04:07 -761.906568 8.877599 BFGS: 383 16:04:08 -761.967723 8.971034 BFGS: 384 16:04:09 -762.025924 9.072903 BFGS: 385 16:04:10 -762.081025 9.180719 BFGS: 386 16:04:10 -762.133273 9.293057 BFGS: 387 16:04:11 -762.182827 9.411367 BFGS: 388 16:04:12 -762.229913 9.529965 BFGS: 389 16:04:13 -762.274796 9.649781 BFGS: 390 16:04:14 -762.317850 9.767641 BFGS: 391 16:04:15 -762.359456 9.883389 BFGS: 392 16:04:16 -762.399972 9.994361 BFGS: 393 16:04:16 -762.439797 10.098156 BFGS: 394 16:04:17 -762.479284 10.195223 BFGS: 395 16:04:18 -762.518730 10.283956 BFGS: 396 16:04:19 -762.558380 10.364673 BFGS: 397 16:04:19 -762.598430 10.436038 BFGS: 398 16:04:20 -762.639031 10.498580 BFGS: 399 16:04:22 -762.680287 10.551892 BFGS: 400 16:04:22 -762.722271 10.596404 BFGS: 401 16:04:23 -762.765028 10.632160 BFGS: 402 16:04:24 -762.808580 10.659573 BFGS: 403 16:04:26 -762.852936 10.678875 BFGS: 404 16:04:27 -762.898095 10.690451 BFGS: 405 16:04:27 -762.944049 10.694587 BFGS: 406 16:04:28 -762.990793 10.691849 BFGS: 407 16:04:28 -763.038309 10.682887 BFGS: 408 16:04:29 -763.086556 10.666904 BFGS: 409 16:04:29 -763.135540 10.644220 BFGS: 410 16:04:30 -763.185257 10.615766 BFGS: 411 16:04:30 -763.235709 10.581808 BFGS: 412 16:04:31 -763.286887 10.540486 BFGS: 413 16:04:31 -763.338709 10.495709 BFGS: 414 16:04:32 -763.391263 10.444703 BFGS: 415 16:04:33 -763.444530 10.388603 BFGS: 416 16:04:33 -763.498513 10.326865 BFGS: 417 16:04:34 -763.553224 10.259922 BFGS: 418 16:04:34 -763.608677 10.187630 BFGS: 419 16:04:35 -763.664891 10.110056 BFGS: 420 16:04:35 -763.721890 10.027135 BFGS: 421 16:04:36 -763.779708 9.938797 BFGS: 422 16:04:36 -763.838369 9.844914 BFGS: 423 16:04:37 -763.897906 9.745457 BFGS: 424 16:04:37 -763.958224 9.640494 BFGS: 425 16:04:38 -764.019357 9.529748 BFGS: 426 16:04:38 -764.081306 9.413964 BFGS: 427 16:04:39 -764.144170 9.291101 BFGS: 428 16:04:39 -764.207836 9.161816 BFGS: 429 16:04:40 -764.272550 9.027014 BFGS: 430 16:04:40 -764.338354 8.884356 BFGS: 431 16:04:41 -764.405191 8.735415 BFGS: 432 16:04:42 -764.473109 8.577471 BFGS: 433 16:04:42 -764.542182 8.412380 BFGS: 434 16:04:43 -764.612468 8.237940 BFGS: 435 16:04:43 -764.683871 8.055910 BFGS: 436 16:04:44 -764.756621 7.863637 BFGS: 437 16:04:44 -764.830738 7.660299 BFGS: 438 16:04:45 -764.906227 7.445945 BFGS: 439 16:04:45 -764.982905 7.220320 BFGS: 440 16:04:46 -765.061056 6.982017 BFGS: 441 16:04:46 -765.140523 6.728982 BFGS: 442 16:04:47 -765.221187 6.461719 BFGS: 443 16:04:47 -765.302970 6.178039 BFGS: 444 16:04:48 -765.385398 5.879252 BFGS: 445 16:04:48 -765.468463 5.562933 BFGS: 446 16:04:49 -765.552053 5.226628 BFGS: 447 16:04:49 -765.635516 4.871776 BFGS: 448 16:04:50 -765.718220 4.499533 BFGS: 449 16:04:50 -765.799328 4.112274 BFGS: 450 16:04:51 -765.877954 3.720659 BFGS: 451 16:04:51 -765.952700 3.565759 BFGS: 452 16:04:52 -766.022828 3.434968 BFGS: 453 16:04:53 -766.088353 3.143667 BFGS: 454 16:04:53 -766.134042 2.989750 BFGS: 455 16:04:54 -766.233095 3.062533 BFGS: 456 16:04:54 -766.297818 2.972686 BFGS: 457 16:04:55 -766.351441 2.698000 BFGS: 458 16:04:55 -766.381525 2.525202 BFGS: 459 16:04:56 -766.407580 2.378819 BFGS: 460 16:04:56 -766.431065 2.259986 BFGS: 461 16:04:57 -766.453644 2.146464 BFGS: 462 16:04:57 -766.475549 2.038368 BFGS: 463 16:04:58 -766.496704 1.931414 BFGS: 464 16:04:58 -766.516940 1.828830 BFGS: 465 16:04:59 -766.536029 1.731746 BFGS: 466 16:04:59 -766.553735 1.635384 BFGS: 467 16:05:00 -766.569840 1.543321 BFGS: 468 16:05:00 -766.584138 1.497206 BFGS: 469 16:05:01 -766.596326 1.456883 BFGS: 470 16:05:01 -766.606150 1.413973 BFGS: 471 16:05:02 -766.613323 1.361867 BFGS: 472 16:05:02 -766.617617 1.297197 BFGS: 473 16:05:03 -766.619070 1.256818 BFGS: 474 16:05:03 -766.620879 1.209559 BFGS: 475 16:05:04 -766.624828 1.125008 BFGS: 476 16:05:04 -766.629726 1.041478 BFGS: 477 16:05:05 -766.634438 0.998610 BFGS: 478 16:05:05 -766.639744 0.952081 BFGS: 479 16:05:06 -766.646432 0.900823 BFGS: 480 16:05:06 -766.655334 0.807851 BFGS: 481 16:05:07 -766.667672 0.748214 BFGS: 482 16:05:07 -766.685213 0.790072 BFGS: 483 16:05:08 -766.693681 0.668012 BFGS: 484 16:05:08 -766.698605 0.438303 BFGS: 485 16:05:09 -766.700273 0.266944 BFGS: 486 16:05:09 -766.700903 0.213826 BFGS: 487 16:05:10 -766.701900 0.192949 BFGS: 488 16:05:10 -766.702819 0.156564 BFGS: 489 16:05:11 -766.703542 0.123296 BFGS: 490 16:05:11 -766.703950 0.066468 BFGS: 491 16:05:12 -766.704149 0.026599 BFGS: 492 16:05:12 -766.704206 0.013802 BFGS: 493 16:05:13 -766.704214 0.005131 BFGS: 494 16:05:13 -766.704215 0.003347 BFGS: 495 16:05:14 -766.704215 0.003127 BFGS: 496 16:05:14 -766.704216 0.001763 BFGS: 497 16:05:15 -766.704216 0.000772 BFGS: 498 16:05:15 -766.704216 0.000526 BFGS: 499 16:05:16 -766.704216 0.000259 BFGS: 500 16:05:16 -766.704216 0.000102 BFGS: 501 16:05:17 -766.704216 0.000054 BFGS: 502 16:05:17 -766.704216 0.000023 BFGS: 503 16:05:18 -766.704216 0.000005 BFGS: 504 16:05:18 -766.704216 0.000001 BFGS: 505 16:05:19 -766.704216 0.000000 BFGS: 506 16:05:19 -766.704216 0.000000 BFGS: 507 16:05:20 -766.704216 0.000000 BFGS: 508 16:05:20 -766.704216 0.000000 BFGS: 509 16:05:21 -766.704216 0.000000 BFGS: 510 16:05:21 -766.704216 0.000000 BFGS: 511 16:05:22 -766.704216 0.000000 Minimization converged after 511 steps. Maximum force component: 8.341420372405976e-09 eV/Angstrom Maximum stress component: 4.13100343657432e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.53113479e-01 5.00000000e-01 1.00000000e+00] [8.46886521e-01 3.50008911e-12 5.00000000e-01] [8.46886521e-01 5.00000000e-01 1.67336953e-12] [1.53113479e-01 1.00000000e+00 5.00000000e-01] [3.46886521e-01 1.00000000e+00 5.00000000e-01] [6.53113479e-01 5.00000000e-01 1.00000000e+00] [6.53113479e-01 1.89093186e-12 5.00000000e-01] [3.46886521e-01 5.00000000e-01 5.42558949e-12] [5.95844332e-01 5.00000000e-01 3.97229555e-01] [4.04155668e-01 3.37951889e-12 1.02770445e-01] [4.04155668e-01 5.00000000e-01 6.02770445e-01] [5.95844332e-01 1.00000000e+00 8.97229555e-01] [9.04155668e-01 5.00000000e-01 6.02770445e-01] [9.58443321e-02 1.00000000e+00 8.97229555e-01] [9.58443321e-02 5.00000000e-01 3.97229555e-01] [9.04155668e-01 1.96955918e-12 1.02770445e-01] [7.57612365e-01 5.00000000e-01 6.71741576e-01] [2.42387635e-01 1.00000000e+00 8.28258424e-01] [2.42387635e-01 5.00000000e-01 3.28258424e-01] [7.57612365e-01 1.93797191e-12 1.71741576e-01] [7.42387635e-01 5.00000000e-01 3.28258424e-01] [2.57612365e-01 8.09619038e-12 1.71741576e-01] [2.57612365e-01 5.00000000e-01 6.71741576e-01] [7.42387635e-01 1.00000000e+00 8.28258424e-01]] cellpar = Cell([[6.1732349367084, 1.2774295769522724e-16, -2.2084090935633407], [-3.3037103705398834e-17, 2.024812996558987, -4.882315236414176e-17], [-7.2407992064669395, -2.3703849646014227e-16, 8.956536127439351]]) forces = [[ 5.34788866e-09 -2.76719151e-09 -1.18123522e-09] [-5.34788866e-09 -2.76719151e-09 1.18123522e-09] [-5.34788866e-09 2.76719151e-09 1.18123522e-09] [ 5.34788866e-09 2.76719151e-09 -1.18123522e-09] [-8.34142037e-09 1.35316355e-09 -1.88755551e-09] [ 8.34142037e-09 1.35316355e-09 1.88755551e-09] [ 8.34142037e-09 -1.35316355e-09 1.88755551e-09] [-8.34142037e-09 -1.35316355e-09 -1.88755551e-09] [-1.09557159e-09 1.31480251e-09 1.34357217e-10] [ 1.09557159e-09 1.31480251e-09 -1.34357217e-10] [ 1.09557159e-09 -1.31480251e-09 -1.34357217e-10] [-1.09557159e-09 -1.31480251e-09 1.34357217e-10] [ 2.56563944e-09 2.85453357e-09 -2.32841578e-10] [-2.56563944e-09 2.85453357e-09 2.32841578e-10] [-2.56563944e-09 -2.85453357e-09 2.32841578e-10] [ 2.56563944e-09 -2.85453357e-09 -2.32841578e-10] [ 1.23544251e-09 4.10067986e-11 4.36464112e-09] [-1.23544251e-09 4.10067986e-11 -4.36464112e-09] [-1.23544251e-09 -4.10067986e-11 -4.36464112e-09] [ 1.23544251e-09 -4.10067986e-11 4.36464112e-09] [ 1.39210934e-10 -3.58727151e-09 2.54324094e-09] [-1.39210934e-10 -3.58727151e-09 -2.54324094e-09] [-1.39210934e-10 3.58727151e-09 -2.54324094e-09] [ 1.39210934e-10 3.58727151e-09 2.54324094e-09]] stress = [ 2.64387022e-10 4.13100344e-10 -2.45595799e-10 7.50608842e-27 3.16232554e-10 2.88097675e-28] energy per atom = -31.946008982492344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP24_14_4e_2e, while relaxed is A2B_oI12_71_eh_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.