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 23:00:13 -102.172060 22.2858 BFGS: 1 23:00:13 -115.311464 18.7025 BFGS: 2 23:00:13 -124.437791 22.1230 BFGS: 3 23:00:13 -134.436258 14.6463 BFGS: 4 23:00:13 -143.947446 13.2767 BFGS: 5 23:00:13 -149.917487 11.0506 BFGS: 6 23:00:13 -154.550476 7.1235 BFGS: 7 23:00:13 -157.835024 4.8721 BFGS: 8 23:00:13 -159.478601 4.2995 BFGS: 9 23:00:13 -160.556933 3.6190 BFGS: 10 23:00:13 -160.826809 3.9948 BFGS: 11 23:00:13 -161.210142 4.2972 BFGS: 12 23:00:13 -161.583103 4.5084 BFGS: 13 23:00:13 -161.962076 4.6565 BFGS: 14 23:00:13 -162.349139 4.7948 BFGS: 15 23:00:13 -162.741019 4.9274 BFGS: 16 23:00:13 -163.133877 5.0595 BFGS: 17 23:00:13 -163.527519 5.1923 BFGS: 18 23:00:13 -163.922982 5.3233 BFGS: 19 23:00:14 -164.320728 5.4489 BFGS: 20 23:00:14 -164.722067 5.5694 BFGS: 21 23:00:14 -165.126419 5.6942 BFGS: 22 23:00:14 -165.535758 5.8069 BFGS: 23 23:00:14 -165.949760 5.9178 BFGS: 24 23:00:14 -166.370291 6.0310 BFGS: 25 23:00:14 -166.798909 6.1381 BFGS: 26 23:00:14 -167.236162 6.2406 BFGS: 27 23:00:14 -167.682975 6.3431 BFGS: 28 23:00:14 -168.140914 6.4461 BFGS: 29 23:00:14 -168.611774 6.5412 BFGS: 30 23:00:14 -169.095650 6.6365 BFGS: 31 23:00:14 -169.594265 6.7321 BFGS: 32 23:00:14 -170.109513 6.8277 BFGS: 33 23:00:14 -170.642796 6.9240 BFGS: 34 23:00:14 -171.195643 7.0403 BFGS: 35 23:00:14 -171.769786 7.1354 BFGS: 36 23:00:14 -172.368137 7.2335 BFGS: 37 23:00:14 -172.994602 7.3374 BFGS: 38 23:00:14 -173.653963 7.4423 BFGS: 39 23:00:14 -174.352872 7.5510 BFGS: 40 23:00:14 -175.100472 7.6677 BFGS: 41 23:00:14 -175.910674 7.7908 BFGS: 42 23:00:14 -176.805229 7.9232 BFGS: 43 23:00:14 -177.816910 8.0710 BFGS: 44 23:00:14 -178.998105 8.2353 BFGS: 45 23:00:14 -180.426252 8.4199 BFGS: 46 23:00:14 -182.202721 8.6381 BFGS: 47 23:00:14 -184.439299 8.8688 BFGS: 48 23:00:14 -187.296187 9.3845 BFGS: 49 23:00:14 -190.992884 10.3225 BFGS: 50 23:00:15 -194.859261 9.0462 BFGS: 51 23:00:15 -196.536255 8.7601 BFGS: 52 23:00:15 -197.525504 8.6085 BFGS: 53 23:00:15 -198.452747 8.5133 BFGS: 54 23:00:15 -199.364440 8.4358 BFGS: 55 23:00:15 -200.269696 8.3685 BFGS: 56 23:00:15 -201.173118 8.2991 BFGS: 57 23:00:15 -202.076517 8.2263 BFGS: 58 23:00:15 -202.980044 8.1539 BFGS: 59 23:00:15 -203.882472 8.0664 BFGS: 60 23:00:15 -204.783395 7.9771 BFGS: 61 23:00:15 -205.682267 7.8835 BFGS: 62 23:00:15 -206.580751 7.9793 BFGS: 63 23:00:15 -207.478154 8.2468 BFGS: 64 23:00:15 -208.375387 8.5398 BFGS: 65 23:00:15 -209.272316 8.8634 BFGS: 66 23:00:15 -210.170312 9.2166 BFGS: 67 23:00:15 -211.070913 9.6000 BFGS: 68 23:00:15 -211.960693 10.0298 BFGS: 69 23:00:15 -212.831341 10.4840 BFGS: 70 23:00:15 -213.677550 10.9613 BFGS: 71 23:00:15 -214.500236 11.4540 BFGS: 72 23:00:15 -215.303839 11.9710 BFGS: 73 23:00:15 -216.094361 12.4917 BFGS: 74 23:00:15 -216.876566 13.0261 BFGS: 75 23:00:15 -217.653556 13.5694 BFGS: 76 23:00:15 -218.427264 14.1267 BFGS: 77 23:00:15 -219.201472 14.6914 BFGS: 78 23:00:15 -219.977368 15.2662 BFGS: 79 23:00:16 -220.755285 15.8468 BFGS: 80 23:00:16 -221.536008 16.4369 BFGS: 81 23:00:16 -222.319578 17.0402 BFGS: 82 23:00:16 -223.103710 17.6585 BFGS: 83 23:00:16 -223.888117 18.2910 BFGS: 84 23:00:16 -224.675530 18.9193 BFGS: 85 23:00:16 -225.467910 19.5681 BFGS: 86 23:00:16 -226.273576 20.1651 BFGS: 87 23:00:16 -227.080541 20.9647 BFGS: 88 23:00:16 -227.868332 21.9654 BFGS: 89 23:00:16 -228.735215 22.6307 BFGS: 90 23:00:16 -229.670109 23.1942 BFGS: 91 23:00:16 -230.730594 23.7473 BFGS: 92 23:00:16 -231.999694 24.1678 BFGS: 93 23:00:16 -233.549085 24.8883 BFGS: 94 23:00:16 -235.424782 25.6168 BFGS: 95 23:00:16 -237.705521 26.1285 BFGS: 96 23:00:16 -240.463053 26.4094 BFGS: 97 23:00:16 -243.788814 26.3938 BFGS: 98 23:00:16 -247.770919 26.0876 BFGS: 99 23:00:16 -252.510734 25.4846 BFGS: 100 23:00:16 -258.148022 24.6163 BFGS: 101 23:00:16 -264.907029 23.4909 BFGS: 102 23:00:16 -273.209032 22.0592 BFGS: 103 23:00:16 -281.929366 20.6121 BFGS: 104 23:00:17 -289.088726 19.3564 BFGS: 105 23:00:17 -294.371220 18.4527 BFGS: 106 23:00:17 -298.626332 17.7212 BFGS: 107 23:00:17 -302.341295 17.1369 BFGS: 108 23:00:17 -305.743088 16.6352 BFGS: 109 23:00:17 -308.925636 16.1499 BFGS: 110 23:00:17 -311.922112 15.6610 BFGS: 111 23:00:17 -314.755310 15.2038 BFGS: 112 23:00:17 -317.463787 14.8017 BFGS: 113 23:00:17 -320.079700 14.4682 BFGS: 114 23:00:17 -322.618332 14.2373 BFGS: 115 23:00:17 -325.100782 14.3813 BFGS: 116 23:00:17 -327.533765 14.8175 BFGS: 117 23:00:17 -329.918820 15.2614 BFGS: 118 23:00:17 -332.260691 15.6909 BFGS: 119 23:00:17 -334.563253 16.0877 BFGS: 120 23:00:17 -336.826346 16.4672 BFGS: 121 23:00:17 -339.062765 16.8070 BFGS: 122 23:00:17 -341.274282 17.1300 BFGS: 123 23:00:17 -343.471218 17.4265 BFGS: 124 23:00:17 -345.658043 17.7010 BFGS: 125 23:00:17 -347.836558 17.9720 BFGS: 126 23:00:17 -350.017244 18.1992 BFGS: 127 23:00:17 -352.188898 18.4322 BFGS: 128 23:00:18 -354.363228 18.6153 BFGS: 129 23:00:18 -356.531213 18.8214 BFGS: 130 23:00:18 -358.708837 18.9749 BFGS: 131 23:00:18 -360.875822 19.1586 BFGS: 132 23:00:18 -363.052067 19.2957 BFGS: 133 23:00:18 -365.217731 19.4755 BFGS: 134 23:00:18 -367.396110 19.6217 BFGS: 135 23:00:18 -369.571749 19.7898 BFGS: 136 23:00:18 -371.754374 19.9368 BFGS: 137 23:00:18 -373.929530 20.1054 BFGS: 138 23:00:18 -376.088594 20.7029 BFGS: 139 23:00:18 -378.220910 22.4980 BFGS: 140 23:00:18 -380.334559 24.3296 BFGS: 141 23:00:18 -382.421607 26.1933 BFGS: 142 23:00:18 -384.498414 28.0745 BFGS: 143 23:00:18 -386.558451 29.9753 BFGS: 144 23:00:18 -388.611046 31.8874 BFGS: 145 23:00:18 -390.646333 33.8071 BFGS: 146 23:00:18 -392.674106 35.7192 BFGS: 147 23:00:18 -394.686775 37.6254 BFGS: 148 23:00:19 -396.692075 39.5103 BFGS: 149 23:00:19 -398.678134 41.3873 BFGS: 150 23:00:19 -400.655259 43.2264 BFGS: 151 23:00:19 -402.610374 45.0460 BFGS: 152 23:00:19 -404.558509 46.8133 BFGS: 153 23:00:19 -406.471772 48.5384 BFGS: 154 23:00:19 -408.366724 50.1807 BFGS: 155 23:00:19 -410.239699 51.8169 BFGS: 156 23:00:19 -412.081427 53.3144 BFGS: 157 23:00:19 -413.924439 54.8171 BFGS: 158 23:00:19 -415.719233 56.2171 BFGS: 159 23:00:19 -417.532826 57.5592 BFGS: 160 23:00:19 -419.287540 58.8578 BFGS: 161 23:00:19 -421.077920 60.0367 BFGS: 162 23:00:19 -422.803356 61.2345 BFGS: 163 23:00:19 -424.566478 62.2733 BFGS: 164 23:00:19 -426.279575 63.3535 BFGS: 165 23:00:20 -428.014167 64.2841 BFGS: 166 23:00:20 -429.716839 65.2519 BFGS: 167 23:00:20 -431.429683 66.0889 BFGS: 168 23:00:20 -433.126029 66.9692 BFGS: 169 23:00:20 -434.829152 67.7213 BFGS: 170 23:00:20 -436.522822 68.5371 BFGS: 171 23:00:20 -438.221282 69.2114 BFGS: 172 23:00:20 -439.915394 69.9586 BFGS: 173 23:00:20 -441.611333 70.5465 BFGS: 174 23:00:20 -443.304874 71.1966 BFGS: 175 23:00:20 -444.999325 71.6795 BFGS: 176 23:00:20 -446.687596 72.1999 BFGS: 177 23:00:20 -448.372673 72.5457 BFGS: 178 23:00:20 -450.042199 72.9295 BFGS: 179 23:00:20 -451.703228 73.1349 BFGS: 180 23:00:21 -453.336478 73.4118 BFGS: 181 23:00:21 -454.957683 73.4711 BFGS: 182 23:00:21 -456.540650 73.6574 BFGS: 183 23:00:21 -458.109138 73.5646 BFGS: 184 23:00:21 -459.629773 73.6593 BFGS: 185 23:00:21 -461.141699 73.4604 BFGS: 186 23:00:21 -462.594920 73.4125 BFGS: 187 23:00:21 -464.048686 73.1771 BFGS: 188 23:00:21 -465.435958 72.9022 BFGS: 189 23:00:21 -466.842085 72.7203 BFGS: 190 23:00:21 -468.176569 72.1455 BFGS: 191 23:00:21 -469.539896 72.0186 BFGS: 192 23:00:21 -470.848539 71.2744 BFGS: 193 23:00:21 -472.167724 70.9773 BFGS: 194 23:00:21 -473.467686 70.1983 BFGS: 195 23:00:22 -474.772044 69.7116 BFGS: 196 23:00:22 -476.082119 68.8633 BFGS: 197 23:00:22 -477.401220 68.1957 BFGS: 198 23:00:22 -478.744386 67.2360 BFGS: 199 23:00:22 -480.111228 66.3801 BFGS: 200 23:00:22 -481.524480 65.2707 BFGS: 201 23:00:22 -482.991529 64.1489 BFGS: 202 23:00:22 -484.519477 62.8730 BFGS: 203 23:00:22 -486.152705 61.3742 BFGS: 204 23:00:22 -487.878237 59.8623 BFGS: 205 23:00:22 -489.690747 59.0821 BFGS: 206 23:00:22 -491.419637 60.3891 BFGS: 207 23:00:22 -493.109017 61.1977 BFGS: 208 23:00:23 -494.758558 62.3220 BFGS: 209 23:00:23 -496.404451 63.2124 BFGS: 210 23:00:23 -498.051320 64.2422 BFGS: 211 23:00:23 -499.723874 65.1597 BFGS: 212 23:00:23 -501.420762 66.1422 BFGS: 213 23:00:23 -503.160103 67.0692 BFGS: 214 23:00:23 -504.943805 68.0207 BFGS: 215 23:00:23 -506.787699 68.9562 BFGS: 216 23:00:23 -508.698428 69.8822 BFGS: 217 23:00:23 -510.689640 70.8192 BFGS: 218 23:00:23 -512.777922 71.7298 BFGS: 219 23:00:23 -514.979856 72.6512 BFGS: 220 23:00:24 -517.331187 73.5037 BFGS: 221 23:00:24 -519.851583 74.3860 BFGS: 222 23:00:24 -522.625687 75.1040 BFGS: 223 23:00:24 -525.640583 75.7816 BFGS: 224 23:00:24 -529.135288 76.2063 BFGS: 225 23:00:24 -532.997771 76.0059 BFGS: 226 23:00:24 -536.761792 75.7328 BFGS: 227 23:00:24 -540.024700 74.0841 BFGS: 228 23:00:24 -543.018833 73.1697 BFGS: 229 23:00:24 -545.890706 71.0043 BFGS: 230 23:00:24 -548.624944 69.5830 BFGS: 231 23:00:25 -551.340376 67.3918 BFGS: 232 23:00:25 -553.994013 65.6184 BFGS: 233 23:00:25 -556.638652 63.4536 BFGS: 234 23:00:25 -559.266486 61.4957 BFGS: 235 23:00:25 -561.888446 59.3244 BFGS: 236 23:00:25 -564.513506 57.2824 BFGS: 237 23:00:25 -567.135690 55.1065 BFGS: 238 23:00:25 -569.782407 53.0519 BFGS: 239 23:00:25 -572.429360 50.8933 BFGS: 240 23:00:25 -575.114899 49.8229 BFGS: 241 23:00:25 -577.809712 49.2989 BFGS: 242 23:00:26 -580.554639 48.6925 BFGS: 243 23:00:26 -583.312978 48.0215 BFGS: 244 23:00:26 -586.122081 47.2624 BFGS: 245 23:00:26 -588.944448 46.4565 BFGS: 246 23:00:26 -591.830525 45.5594 BFGS: 247 23:00:26 -594.733131 44.6101 BFGS: 248 23:00:26 -597.677681 43.5969 BFGS: 249 23:00:26 -600.635183 42.5483 BFGS: 250 23:00:26 -603.625808 41.4399 BFGS: 251 23:00:26 -606.622123 40.3211 BFGS: 252 23:00:26 -609.636166 39.6704 BFGS: 253 23:00:27 -612.643271 39.0969 BFGS: 254 23:00:27 -615.658946 38.4238 BFGS: 255 23:00:27 -618.664211 37.8120 BFGS: 256 23:00:27 -621.661813 37.1171 BFGS: 257 23:00:27 -624.647592 36.4510 BFGS: 258 23:00:27 -627.621055 35.7158 BFGS: 259 23:00:27 -630.578136 34.9843 BFGS: 260 23:00:27 -633.511873 34.1652 BFGS: 261 23:00:27 -636.418061 33.3637 BFGS: 262 23:00:27 -639.299269 33.6838 BFGS: 263 23:00:28 -642.155597 33.9827 BFGS: 264 23:00:28 -644.979758 34.1080 BFGS: 265 23:00:28 -647.775967 34.1082 BFGS: 266 23:00:28 -650.536407 33.9556 BFGS: 267 23:00:28 -653.275487 33.6778 BFGS: 268 23:00:28 -655.975266 33.2538 BFGS: 269 23:00:28 -658.652467 32.7077 BFGS: 270 23:00:28 -661.280023 32.0364 BFGS: 271 23:00:28 -663.891741 31.2486 BFGS: 272 23:00:28 -666.445199 30.3626 BFGS: 273 23:00:28 -668.972362 29.3859 BFGS: 274 23:00:29 -671.428474 28.3341 BFGS: 275 23:00:29 -673.841914 27.2482 BFGS: 276 23:00:29 -676.173929 26.1096 BFGS: 277 23:00:29 -678.465712 24.9715 BFGS: 278 23:00:29 -680.650470 23.9365 BFGS: 279 23:00:29 -682.787048 23.6412 BFGS: 280 23:00:29 -684.795104 23.1809 BFGS: 281 23:00:29 -686.752645 22.8805 BFGS: 282 23:00:29 -688.574146 23.0911 BFGS: 283 23:00:29 -690.357984 24.2103 BFGS: 284 23:00:29 -692.015592 25.4961 BFGS: 285 23:00:30 -693.652281 26.6060 BFGS: 286 23:00:30 -695.197766 27.8326 BFGS: 287 23:00:30 -696.731134 28.9407 BFGS: 288 23:00:30 -698.211704 30.0771 BFGS: 289 23:00:30 -699.687069 31.1529 BFGS: 290 23:00:30 -701.149584 32.1872 BFGS: 291 23:00:30 -702.616338 33.1894 BFGS: 292 23:00:30 -704.096935 34.1071 BFGS: 293 23:00:30 -705.589939 34.9796 BFGS: 294 23:00:30 -707.109853 35.7285 BFGS: 295 23:00:31 -708.655118 36.3794 BFGS: 296 23:00:31 -710.244708 36.8281 BFGS: 297 23:00:31 -711.818888 37.0984 BFGS: 298 23:00:31 -713.346544 37.0000 BFGS: 299 23:00:31 -714.837761 37.3398 BFGS: 300 23:00:31 -716.314920 37.8705 BFGS: 301 23:00:31 -717.861501 38.4861 BFGS: 302 23:00:31 -719.613624 37.9578 BFGS: 303 23:00:31 -721.455117 37.0544 BFGS: 304 23:00:31 -723.101119 35.0562 BFGS: 305 23:00:31 -724.561979 33.3647 BFGS: 306 23:00:32 -725.921780 31.5745 BFGS: 307 23:00:32 -727.197886 30.0570 BFGS: 308 23:00:32 -728.423901 28.5870 BFGS: 309 23:00:32 -729.611673 27.2403 BFGS: 310 23:00:32 -730.771490 25.9205 BFGS: 311 23:00:32 -731.911649 24.6478 BFGS: 312 23:00:32 -733.036748 23.3725 BFGS: 313 23:00:32 -734.150023 22.0984 BFGS: 314 23:00:32 -735.253883 20.7997 BFGS: 315 23:00:32 -736.349466 19.6141 BFGS: 316 23:00:33 -737.438079 19.4554 BFGS: 317 23:00:33 -738.518018 19.2953 BFGS: 318 23:00:33 -739.590494 19.1338 BFGS: 319 23:00:33 -740.655313 18.9765 BFGS: 320 23:00:33 -741.715388 18.8272 BFGS: 321 23:00:33 -742.773614 18.6778 BFGS: 322 23:00:33 -743.835410 18.5364 BFGS: 323 23:00:33 -744.917393 18.3928 BFGS: 324 23:00:33 -746.041796 18.2433 BFGS: 325 23:00:33 -747.263512 18.0383 BFGS: 326 23:00:33 -748.700294 17.7337 BFGS: 327 23:00:34 -749.813126 17.3389 BFGS: 328 23:00:34 -750.856245 16.9574 BFGS: 329 23:00:34 -751.669130 16.5616 BFGS: 330 23:00:34 -752.388465 16.2668 BFGS: 331 23:00:34 -753.020048 15.8386 BFGS: 332 23:00:34 -753.610585 15.6042 BFGS: 333 23:00:34 -754.132039 14.9957 BFGS: 334 23:00:34 -754.643341 14.8749 BFGS: 335 23:00:34 -755.107562 13.8552 BFGS: 336 23:00:34 -755.588055 14.1274 BFGS: 337 23:00:35 -756.039142 13.1954 BFGS: 338 23:00:35 -756.484197 13.2656 BFGS: 339 23:00:35 -756.826924 13.2408 BFGS: 340 23:00:35 -757.102622 13.3232 BFGS: 341 23:00:35 -757.333835 13.3709 BFGS: 342 23:00:35 -757.535059 13.4218 BFGS: 343 23:00:35 -757.719078 13.4134 BFGS: 344 23:00:35 -757.894454 13.3418 BFGS: 345 23:00:35 -758.068982 13.1597 BFGS: 346 23:00:35 -758.248677 12.8279 BFGS: 347 23:00:36 -758.403946 12.3827 BFGS: 348 23:00:36 -758.566200 11.9391 BFGS: 349 23:00:36 -758.737673 11.5830 BFGS: 350 23:00:36 -758.924160 11.3824 BFGS: 351 23:00:36 -759.135365 11.2815 BFGS: 352 23:00:36 -759.328756 11.4078 BFGS: 353 23:00:36 -759.431625 11.6685 BFGS: 354 23:00:36 -759.494600 11.9779 BFGS: 355 23:00:36 -759.532257 12.0499 BFGS: 356 23:00:36 -759.605231 11.9785 BFGS: 357 23:00:37 -759.708355 11.6439 BFGS: 358 23:00:37 -759.833599 11.1637 BFGS: 359 23:00:37 -759.946062 10.7346 BFGS: 360 23:00:37 -760.053781 10.3674 BFGS: 361 23:00:37 -760.158451 10.0473 BFGS: 362 23:00:37 -760.260266 9.7743 BFGS: 363 23:00:37 -760.359142 9.5423 BFGS: 364 23:00:37 -760.455193 9.3394 BFGS: 365 23:00:37 -760.548841 9.1695 BFGS: 366 23:00:37 -760.640279 9.0239 BFGS: 367 23:00:38 -760.729878 8.9008 BFGS: 368 23:00:38 -760.818020 8.7969 BFGS: 369 23:00:38 -760.904939 8.7126 BFGS: 370 23:00:38 -760.990728 8.6440 BFGS: 371 23:00:38 -761.075511 8.5909 BFGS: 372 23:00:38 -761.159329 8.5521 BFGS: 373 23:00:38 -761.242029 8.5284 BFGS: 374 23:00:38 -761.323470 8.5168 BFGS: 375 23:00:38 -761.403551 8.5190 BFGS: 376 23:00:38 -761.482059 8.5342 BFGS: 377 23:00:39 -761.558705 8.5620 BFGS: 378 23:00:39 -761.633305 8.6023 BFGS: 379 23:00:39 -761.705637 8.6546 BFGS: 380 23:00:39 -761.775396 8.7183 BFGS: 381 23:00:39 -761.842449 8.7928 BFGS: 382 23:00:39 -761.906568 8.8776 BFGS: 383 23:00:39 -761.967724 8.9710 BFGS: 384 23:00:39 -762.025924 9.0729 BFGS: 385 23:00:39 -762.081026 9.1807 BFGS: 386 23:00:39 -762.133273 9.2931 BFGS: 387 23:00:40 -762.182827 9.4114 BFGS: 388 23:00:40 -762.229913 9.5300 BFGS: 389 23:00:40 -762.274797 9.6498 BFGS: 390 23:00:40 -762.317851 9.7676 BFGS: 391 23:00:40 -762.359456 9.8834 BFGS: 392 23:00:40 -762.399972 9.9944 BFGS: 393 23:00:40 -762.439798 10.0982 BFGS: 394 23:00:40 -762.479285 10.1952 BFGS: 395 23:00:40 -762.518730 10.2840 BFGS: 396 23:00:40 -762.558380 10.3647 BFGS: 397 23:00:41 -762.598430 10.4360 BFGS: 398 23:00:41 -762.639031 10.4986 BFGS: 399 23:00:41 -762.680287 10.5519 BFGS: 400 23:00:41 -762.722271 10.5964 BFGS: 401 23:00:41 -762.765028 10.6322 BFGS: 402 23:00:41 -762.808580 10.6596 BFGS: 403 23:00:41 -762.852936 10.6789 BFGS: 404 23:00:41 -762.898094 10.6905 BFGS: 405 23:00:41 -762.944049 10.6946 BFGS: 406 23:00:41 -762.990792 10.6919 BFGS: 407 23:00:41 -763.038309 10.6829 BFGS: 408 23:00:42 -763.086556 10.6669 BFGS: 409 23:00:42 -763.135539 10.6442 BFGS: 410 23:00:42 -763.185257 10.6158 BFGS: 411 23:00:42 -763.235709 10.5818 BFGS: 412 23:00:42 -763.286887 10.5405 BFGS: 413 23:00:42 -763.338709 10.4957 BFGS: 414 23:00:42 -763.391263 10.4447 BFGS: 415 23:00:42 -763.444530 10.3886 BFGS: 416 23:00:42 -763.498512 10.3269 BFGS: 417 23:00:42 -763.553223 10.2599 BFGS: 418 23:00:43 -763.608676 10.1876 BFGS: 419 23:00:43 -763.664891 10.1101 BFGS: 420 23:00:43 -763.721889 10.0271 BFGS: 421 23:00:43 -763.779707 9.9388 BFGS: 422 23:00:43 -763.838368 9.8449 BFGS: 423 23:00:43 -763.897905 9.7455 BFGS: 424 23:00:43 -763.958224 9.6405 BFGS: 425 23:00:43 -764.019357 9.5297 BFGS: 426 23:00:43 -764.081306 9.4140 BFGS: 427 23:00:43 -764.144169 9.2911 BFGS: 428 23:00:44 -764.207836 9.1618 BFGS: 429 23:00:44 -764.272550 9.0270 BFGS: 430 23:00:44 -764.338354 8.8844 BFGS: 431 23:00:44 -764.405191 8.7354 BFGS: 432 23:00:44 -764.473110 8.5775 BFGS: 433 23:00:44 -764.542183 8.4124 BFGS: 434 23:00:44 -764.612468 8.2379 BFGS: 435 23:00:44 -764.683871 8.0559 BFGS: 436 23:00:44 -764.756622 7.8636 BFGS: 437 23:00:44 -764.830739 7.6603 BFGS: 438 23:00:45 -764.906228 7.4459 BFGS: 439 23:00:45 -764.982906 7.2203 BFGS: 440 23:00:45 -765.061057 6.9820 BFGS: 441 23:00:45 -765.140525 6.7290 BFGS: 442 23:00:45 -765.221189 6.4617 BFGS: 443 23:00:45 -765.302972 6.1780 BFGS: 444 23:00:45 -765.385400 5.8792 BFGS: 445 23:00:45 -765.468466 5.5629 BFGS: 446 23:00:45 -765.552055 5.2266 BFGS: 447 23:00:45 -765.635518 4.8718 BFGS: 448 23:00:46 -765.718223 4.4995 BFGS: 449 23:00:46 -765.799331 4.1122 BFGS: 450 23:00:46 -765.877957 3.7207 BFGS: 451 23:00:46 -765.952702 3.5658 BFGS: 452 23:00:46 -766.022830 3.4350 BFGS: 453 23:00:46 -766.088353 3.1437 BFGS: 454 23:00:46 -766.134044 2.9898 BFGS: 455 23:00:46 -766.233097 3.0625 BFGS: 456 23:00:46 -766.297821 2.9727 BFGS: 457 23:00:46 -766.351443 2.6980 BFGS: 458 23:00:47 -766.381528 2.5252 BFGS: 459 23:00:47 -766.407582 2.3788 BFGS: 460 23:00:47 -766.431068 2.2600 BFGS: 461 23:00:47 -766.453646 2.1464 BFGS: 462 23:00:47 -766.475551 2.0384 BFGS: 463 23:00:47 -766.496706 1.9314 BFGS: 464 23:00:47 -766.516942 1.8288 BFGS: 465 23:00:47 -766.536032 1.7317 BFGS: 466 23:00:47 -766.553737 1.6354 BFGS: 467 23:00:47 -766.569842 1.5433 BFGS: 468 23:00:48 -766.584139 1.4972 BFGS: 469 23:00:48 -766.596328 1.4569 BFGS: 470 23:00:48 -766.606152 1.4140 BFGS: 471 23:00:48 -766.613324 1.3619 BFGS: 472 23:00:48 -766.617618 1.2972 BFGS: 473 23:00:48 -766.619070 1.2568 BFGS: 474 23:00:48 -766.620880 1.2096 BFGS: 475 23:00:48 -766.624828 1.1250 BFGS: 476 23:00:48 -766.629727 1.0415 BFGS: 477 23:00:48 -766.634439 0.9986 BFGS: 478 23:00:49 -766.639745 0.9521 BFGS: 479 23:00:49 -766.646433 0.9008 BFGS: 480 23:00:49 -766.655336 0.8078 BFGS: 481 23:00:49 -766.667673 0.7482 BFGS: 482 23:00:49 -766.685213 0.7900 BFGS: 483 23:00:49 -766.693683 0.6680 BFGS: 484 23:00:49 -766.698607 0.4383 BFGS: 485 23:00:49 -766.700274 0.2669 BFGS: 486 23:00:49 -766.700904 0.2138 BFGS: 487 23:00:49 -766.701901 0.1929 BFGS: 488 23:00:50 -766.702819 0.1565 BFGS: 489 23:00:50 -766.703542 0.1233 BFGS: 490 23:00:50 -766.703950 0.0665 BFGS: 491 23:00:50 -766.704149 0.0266 BFGS: 492 23:00:50 -766.704206 0.0138 BFGS: 493 23:00:50 -766.704214 0.0051 BFGS: 494 23:00:50 -766.704215 0.0033 BFGS: 495 23:00:50 -766.704215 0.0031 BFGS: 496 23:00:50 -766.704216 0.0018 BFGS: 497 23:00:50 -766.704216 0.0008 BFGS: 498 23:00:51 -766.704216 0.0005 BFGS: 499 23:00:51 -766.704216 0.0003 BFGS: 500 23:00:51 -766.704216 0.0001 BFGS: 501 23:00:51 -766.704216 0.0001 BFGS: 502 23:00:51 -766.704216 0.0000 BFGS: 503 23:00:51 -766.704216 0.0000 BFGS: 504 23:00:51 -766.704216 0.0000 BFGS: 505 23:00:51 -766.704216 0.0000 BFGS: 506 23:00:51 -766.704216 0.0000 BFGS: 507 23:00:51 -766.704216 0.0000 BFGS: 508 23:00:52 -766.704216 0.0000 BFGS: 509 23:00:52 -766.704216 0.0000 BFGS: 510 23:00:52 -766.704216 0.0000 BFGS: 511 23:00:52 -766.704216 0.0000 Minimization converged after 511 steps. Maximum force component: 8.343931388865843e-09 eV/Angstrom Maximum stress component: 4.1303387018301055e-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 3.49431595e-12 5.00000000e-01] [8.46886521e-01 5.00000000e-01 1.67396244e-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 1.88937754e-12 5.00000000e-01] [3.46886521e-01 5.00000000e-01 5.42471743e-12] [5.95844332e-01 5.00000000e-01 3.97229555e-01] [4.04155668e-01 3.37463391e-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 1.96749474e-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 1.93802891e-12 1.71741576e-01] [7.42387635e-01 5.00000000e-01 3.28258424e-01] [2.57612365e-01 8.09574630e-12 1.71741576e-01] [2.57612365e-01 5.00000000e-01 6.71741576e-01] [7.42387635e-01 1.00000000e+00 8.28258424e-01]] cellpar = Cell([[6.173234827621596, 1.756322272330895e-16, -2.2084093984970754], [-4.868141740997607e-17, 2.0248129965589867, -4.748120433834175e-17], [-7.240798764048962, -3.044730141130968e-16, 8.956536485106582]]) forces = [[ 5.35066927e-09 -2.76578555e-09 -1.18250416e-09] [-5.35066927e-09 -2.76578555e-09 1.18250416e-09] [-5.35066927e-09 2.76578555e-09 1.18250416e-09] [ 5.35066927e-09 2.76578555e-09 -1.18250416e-09] [-8.34393139e-09 1.35262782e-09 -1.88528917e-09] [ 8.34393139e-09 1.35262782e-09 1.88528917e-09] [ 8.34393139e-09 -1.35262782e-09 1.88528917e-09] [-8.34393139e-09 -1.35262782e-09 -1.88528917e-09] [-1.09683719e-09 1.31568606e-09 1.38000531e-10] [ 1.09683719e-09 1.31568606e-09 -1.38000531e-10] [ 1.09683719e-09 -1.31568606e-09 -1.38000531e-10] [-1.09683719e-09 -1.31568606e-09 1.38000531e-10] [ 2.56669514e-09 2.85309698e-09 -2.35499533e-10] [-2.56669514e-09 2.85309698e-09 2.35499533e-10] [-2.56669514e-09 -2.85309698e-09 2.35499533e-10] [ 2.56669514e-09 -2.85309698e-09 -2.35499533e-10] [ 1.23268351e-09 4.12947995e-11 4.36606918e-09] [-1.23268351e-09 4.12947995e-11 -4.36606918e-09] [-1.23268351e-09 -4.12947995e-11 -4.36606918e-09] [ 1.23268351e-09 -4.12947995e-11 4.36606918e-09] [ 1.40604828e-10 -3.58780872e-09 2.54296551e-09] [-1.40604828e-10 -3.58780872e-09 -2.54296551e-09] [-1.40604828e-10 3.58780872e-09 -2.54296551e-09] [ 1.40604828e-10 3.58780872e-09 2.54296551e-09]] stress = [ 2.64565098e-10 4.13033870e-10 -2.45715506e-10 1.10627405e-26 3.16242566e-10 4.28782223e-28] energy per atom = -31.946008982492362 =============================================== 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.