element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 15:43:42 -150.992075 22.4387 BFGS: 1 15:43:43 -166.764178 18.9098 BFGS: 2 15:43:44 -182.407108 16.8038 BFGS: 3 15:43:44 -199.304489 15.6379 BFGS: 4 15:43:45 -212.499772 12.2278 BFGS: 5 15:43:47 -222.790615 11.4265 BFGS: 6 15:43:48 -232.645032 7.6118 BFGS: 7 15:43:49 -237.748112 8.5087 BFGS: 8 15:43:50 -242.357114 3.7129 BFGS: 9 15:43:51 -244.447375 3.7735 BFGS: 10 15:43:52 -245.171677 4.2862 BFGS: 11 15:43:52 -245.822857 4.5795 BFGS: 12 15:43:54 -246.486491 4.8309 BFGS: 13 15:43:55 -247.163366 5.0522 BFGS: 14 15:43:56 -247.847569 5.2691 BFGS: 15 15:43:58 -248.551918 5.4734 BFGS: 16 15:43:58 -249.285516 5.6698 BFGS: 17 15:44:00 -250.060134 5.8539 BFGS: 18 15:44:02 -250.887759 6.0377 BFGS: 19 15:44:04 -251.779805 6.2211 BFGS: 20 15:44:04 -252.751694 6.4068 BFGS: 21 15:44:05 -253.823428 6.5906 BFGS: 22 15:44:07 -255.024957 6.7811 BFGS: 23 15:44:08 -256.396386 6.9826 BFGS: 24 15:44:08 -257.992383 7.1998 BFGS: 25 15:44:10 -259.885516 7.4376 BFGS: 26 15:44:11 -262.167886 7.7000 BFGS: 27 15:44:11 -264.949668 7.9891 BFGS: 28 15:44:12 -268.347936 8.2894 BFGS: 29 15:44:14 -272.447319 8.5716 BFGS: 30 15:44:17 -277.138757 8.7388 BFGS: 31 15:44:18 -281.601365 8.5795 BFGS: 32 15:44:20 -284.106304 8.1337 BFGS: 33 15:44:20 -285.475510 7.8376 BFGS: 34 15:44:22 -286.634288 7.6754 BFGS: 35 15:44:23 -287.739693 7.5759 BFGS: 36 15:44:24 -288.823624 7.5135 BFGS: 37 15:44:26 -289.898272 7.4653 BFGS: 38 15:44:27 -290.970126 7.4295 BFGS: 39 15:44:28 -292.043849 7.3969 BFGS: 40 15:44:29 -293.112347 7.3569 BFGS: 41 15:44:30 -294.145258 7.2932 BFGS: 42 15:44:31 -295.089388 7.1874 BFGS: 43 15:44:32 -295.973291 7.0782 BFGS: 44 15:44:32 -296.900246 7.0100 BFGS: 45 15:44:34 -297.773268 6.9292 BFGS: 46 15:44:34 -298.626104 7.0637 BFGS: 47 15:44:35 -299.472736 7.2388 BFGS: 48 15:44:37 -300.316918 7.3830 BFGS: 49 15:44:38 -301.160857 7.5346 BFGS: 50 15:44:39 -302.006563 7.7489 BFGS: 51 15:44:40 -302.853245 7.9266 BFGS: 52 15:44:42 -303.702453 8.0728 BFGS: 53 15:44:43 -304.553947 8.1917 BFGS: 54 15:44:44 -305.406946 8.2912 BFGS: 55 15:44:45 -306.263893 8.3680 BFGS: 56 15:44:46 -307.128892 8.4179 BFGS: 57 15:44:47 -308.002481 8.4431 BFGS: 58 15:44:49 -308.885496 8.4493 BFGS: 59 15:44:50 -309.781910 8.4262 BFGS: 60 15:44:51 -310.690932 8.3844 BFGS: 61 15:44:51 -311.618653 8.3218 BFGS: 62 15:44:52 -312.582221 8.2529 BFGS: 63 15:44:52 -313.574311 8.1940 BFGS: 64 15:44:52 -314.669129 8.0996 BFGS: 65 15:44:53 -315.751707 7.9132 BFGS: 66 15:44:54 -316.786817 7.8299 BFGS: 67 15:44:54 -317.864709 7.7331 BFGS: 68 15:44:55 -318.998616 7.6176 BFGS: 69 15:44:55 -320.183148 7.4876 BFGS: 70 15:44:56 -321.423542 7.3452 BFGS: 71 15:44:56 -322.721617 7.1912 BFGS: 72 15:44:57 -324.076740 7.0309 BFGS: 73 15:44:58 -325.478067 7.1411 BFGS: 74 15:44:58 -326.908835 7.4008 BFGS: 75 15:44:59 -328.365690 7.6675 BFGS: 76 15:45:00 -329.841035 7.9381 BFGS: 77 15:45:00 -331.330989 8.2148 BFGS: 78 15:45:01 -332.827692 8.4885 BFGS: 79 15:45:02 -334.330843 8.7661 BFGS: 80 15:45:03 -335.836131 9.0291 BFGS: 81 15:45:04 -337.339947 9.2853 BFGS: 82 15:45:05 -338.840444 9.5318 BFGS: 83 15:45:05 -340.337833 9.7698 BFGS: 84 15:45:05 -341.833249 9.9905 BFGS: 85 15:45:06 -343.328246 10.2017 BFGS: 86 15:45:06 -344.828648 10.3902 BFGS: 87 15:45:07 -346.336814 10.5661 BFGS: 88 15:45:07 -347.870013 10.7148 BFGS: 89 15:45:08 -349.428149 10.8449 BFGS: 90 15:45:08 -350.953878 10.9473 BFGS: 91 15:45:09 -352.449658 11.0216 BFGS: 92 15:45:09 -353.923195 11.0772 BFGS: 93 15:45:10 -355.384700 11.1260 BFGS: 94 15:45:11 -356.837105 11.1527 BFGS: 95 15:45:11 -358.288153 11.1640 BFGS: 96 15:45:11 -359.744011 11.1663 BFGS: 97 15:45:12 -361.215313 11.1581 BFGS: 98 15:45:13 -362.710587 11.1477 BFGS: 99 15:45:15 -364.249339 11.1274 BFGS: 100 15:45:15 -365.854796 11.0933 BFGS: 101 15:45:16 -367.540536 11.0358 BFGS: 102 15:45:17 -369.212523 10.9621 BFGS: 103 15:45:18 -370.880860 10.8477 BFGS: 104 15:45:19 -372.562054 10.6679 BFGS: 105 15:45:20 -374.253291 10.4569 BFGS: 106 15:45:21 -375.981683 10.2477 BFGS: 107 15:45:22 -377.774025 10.0626 BFGS: 108 15:45:22 -379.633454 9.9674 BFGS: 109 15:45:23 -381.541953 10.3359 BFGS: 110 15:45:24 -383.464690 10.9946 BFGS: 111 15:45:24 -385.340746 11.6163 BFGS: 112 15:45:25 -387.116233 11.8523 BFGS: 113 15:45:25 -388.946621 12.4256 BFGS: 114 15:45:26 -390.778504 15.3972 BFGS: 115 15:45:26 -392.631526 15.5081 BFGS: 116 15:45:27 -394.491706 15.5812 BFGS: 117 15:45:28 -396.368927 15.6029 BFGS: 118 15:45:28 -398.279667 15.5849 BFGS: 119 15:45:29 -400.241607 15.5375 BFGS: 120 15:45:29 -402.241032 15.4665 BFGS: 121 15:45:30 -404.272586 15.3844 BFGS: 122 15:45:30 -406.335859 15.2905 BFGS: 123 15:45:31 -408.436777 15.1878 BFGS: 124 15:45:31 -410.575419 15.0717 BFGS: 125 15:45:32 -412.759496 14.9583 BFGS: 126 15:45:33 -414.982608 14.8265 BFGS: 127 15:45:33 -417.244586 14.6809 BFGS: 128 15:45:34 -419.544769 14.5244 BFGS: 129 15:45:34 -421.883056 14.5048 BFGS: 130 15:45:35 -424.258466 14.7954 BFGS: 131 15:45:35 -426.671558 15.0771 BFGS: 132 15:45:35 -429.122219 15.3480 BFGS: 133 15:45:36 -431.611179 15.6069 BFGS: 134 15:45:37 -434.145978 15.8586 BFGS: 135 15:45:37 -436.739070 16.0804 BFGS: 136 15:45:38 -439.402273 16.2835 BFGS: 137 15:45:38 -442.170708 16.4740 BFGS: 138 15:45:39 -445.109738 16.6504 BFGS: 139 15:45:39 -448.306478 16.8223 BFGS: 140 15:45:40 -451.845099 17.0143 BFGS: 141 15:45:40 -455.789315 17.2120 BFGS: 142 15:45:41 -460.197398 17.4338 BFGS: 143 15:45:41 -465.098852 17.6392 BFGS: 144 15:45:42 -470.362294 17.7546 BFGS: 145 15:45:43 -474.944933 17.6973 BFGS: 146 15:45:43 -478.940893 17.5696 BFGS: 147 15:45:44 -482.519790 17.4100 BFGS: 148 15:45:45 -485.750891 17.2428 BFGS: 149 15:45:46 -488.647189 17.0852 BFGS: 150 15:45:46 -491.254045 16.9442 BFGS: 151 15:45:47 -493.665756 16.8107 BFGS: 152 15:45:47 -495.965495 16.6879 BFGS: 153 15:45:48 -498.209215 16.5614 BFGS: 154 15:45:49 -500.432717 16.4328 BFGS: 155 15:45:50 -502.653766 16.3020 BFGS: 156 15:45:50 -504.880702 16.1702 BFGS: 157 15:45:51 -507.116509 16.0299 BFGS: 158 15:45:52 -509.362134 15.8853 BFGS: 159 15:45:53 -511.610826 15.7382 BFGS: 160 15:45:55 -513.863265 15.5798 BFGS: 161 15:45:55 -516.112643 15.4170 BFGS: 162 15:45:56 -518.359862 15.2445 BFGS: 163 15:45:56 -520.597004 15.0668 BFGS: 164 15:45:57 -522.816220 14.8808 BFGS: 165 15:45:58 -525.011886 14.6914 BFGS: 166 15:45:58 -527.167551 14.4889 BFGS: 167 15:45:59 -529.271153 14.2778 BFGS: 168 15:45:59 -531.305808 14.0621 BFGS: 169 15:46:00 -533.257072 13.8412 BFGS: 170 15:46:00 -535.107514 13.6124 BFGS: 171 15:46:01 -536.847499 13.3805 BFGS: 172 15:46:01 -538.471143 13.1492 BFGS: 173 15:46:02 -539.980786 12.9192 BFGS: 174 15:46:02 -541.385990 12.8576 BFGS: 175 15:46:03 -542.702406 12.8157 BFGS: 176 15:46:03 -543.948033 12.7793 BFGS: 177 15:46:04 -545.139893 12.7491 BFGS: 178 15:46:04 -546.292348 12.7253 BFGS: 179 15:46:05 -547.416599 12.7076 BFGS: 180 15:46:06 -548.520999 12.6954 BFGS: 181 15:46:06 -549.611630 12.6881 BFGS: 182 15:46:07 -550.692986 12.6911 BFGS: 183 15:46:07 -551.767612 12.6929 BFGS: 184 15:46:08 -552.837499 12.6958 BFGS: 185 15:46:09 -553.905243 12.7013 BFGS: 186 15:46:09 -554.971635 12.7088 BFGS: 187 15:46:10 -556.037960 12.7229 BFGS: 188 15:46:10 -557.102289 12.7322 BFGS: 189 15:46:11 -558.167560 12.7446 BFGS: 190 15:46:12 -559.233203 12.7549 BFGS: 191 15:46:12 -560.299671 12.7668 BFGS: 192 15:46:13 -561.365059 12.7774 BFGS: 193 15:46:13 -562.431488 12.7914 BFGS: 194 15:46:14 -563.495574 12.7990 BFGS: 195 15:46:15 -564.560771 12.8102 BFGS: 196 15:46:15 -565.626649 12.8217 BFGS: 197 15:46:16 -566.692530 12.8323 BFGS: 198 15:46:16 -567.758839 12.8427 BFGS: 199 15:46:16 -568.825676 12.8529 BFGS: 200 15:46:17 -569.892867 12.8629 BFGS: 201 15:46:17 -570.960387 12.8728 BFGS: 202 15:46:18 -572.028192 12.8824 BFGS: 203 15:46:19 -573.096509 12.8936 BFGS: 204 15:46:19 -574.164060 12.9028 BFGS: 205 15:46:20 -575.232295 12.9127 BFGS: 206 15:46:20 -576.299440 12.9253 BFGS: 207 15:46:21 -577.368694 12.9401 BFGS: 208 15:46:21 -578.436537 12.9484 BFGS: 209 15:46:22 -579.505628 12.9561 BFGS: 210 15:46:22 -580.576024 12.9635 BFGS: 211 15:46:23 -581.647615 12.9707 BFGS: 212 15:46:24 -582.720898 12.9794 BFGS: 213 15:46:25 -583.793963 12.9860 BFGS: 214 15:46:26 -584.868317 12.9942 BFGS: 215 15:46:26 -585.943241 13.0023 BFGS: 216 15:46:27 -587.018868 13.0096 BFGS: 217 15:46:27 -588.096150 13.0150 BFGS: 218 15:46:28 -589.175154 13.0201 BFGS: 219 15:46:28 -590.256029 13.0251 BFGS: 220 15:46:29 -591.338255 13.0299 BFGS: 221 15:46:30 -592.422076 13.0315 BFGS: 222 15:46:30 -593.506959 13.0361 BFGS: 223 15:46:32 -594.592848 13.0416 BFGS: 224 15:46:32 -595.678459 13.0468 BFGS: 225 15:46:33 -596.764556 13.0487 BFGS: 226 15:46:34 -597.850773 13.0547 BFGS: 227 15:46:34 -598.935612 13.0587 BFGS: 228 15:46:35 -600.023175 13.0638 BFGS: 229 15:46:35 -601.108720 13.0684 BFGS: 230 15:46:36 -602.198000 13.0741 BFGS: 231 15:46:36 -603.284952 13.0797 BFGS: 232 15:46:37 -604.377993 13.0895 BFGS: 233 15:46:37 -605.463964 13.0974 BFGS: 234 15:46:38 -606.555126 13.1091 BFGS: 235 15:46:39 -607.638837 13.1186 BFGS: 236 15:46:39 -608.731303 13.1307 BFGS: 237 15:46:40 -609.822551 13.1431 BFGS: 238 15:46:40 -610.922654 13.1624 BFGS: 239 15:46:41 -612.023915 13.1798 BFGS: 240 15:46:41 -613.133243 13.2038 BFGS: 241 15:46:42 -614.244955 13.2270 BFGS: 242 15:46:43 -615.364743 13.2559 BFGS: 243 15:46:43 -616.487522 13.2888 BFGS: 244 15:46:43 -617.617559 13.3223 BFGS: 245 15:46:43 -618.755841 13.3622 BFGS: 246 15:46:44 -619.898090 13.4027 BFGS: 247 15:46:44 -621.048962 13.4485 BFGS: 248 15:46:44 -622.206478 13.5361 BFGS: 249 15:46:45 -623.370197 13.6428 BFGS: 250 15:46:46 -624.540224 13.7487 BFGS: 251 15:46:46 -625.717182 13.8464 BFGS: 252 15:46:47 -626.899624 13.9410 BFGS: 253 15:46:47 -628.090349 14.0285 BFGS: 254 15:46:48 -629.287542 14.1057 BFGS: 255 15:46:48 -630.490525 14.1797 BFGS: 256 15:46:49 -631.699313 14.2427 BFGS: 257 15:46:50 -632.914680 14.3013 BFGS: 258 15:46:50 -634.136195 14.3519 BFGS: 259 15:46:51 -635.364805 14.3965 BFGS: 260 15:46:51 -636.601660 14.4339 BFGS: 261 15:46:52 -637.842878 14.4664 BFGS: 262 15:46:52 -639.093099 14.4987 BFGS: 263 15:46:53 -640.352677 14.5203 BFGS: 264 15:46:54 -641.622508 14.5483 BFGS: 265 15:46:54 -642.899944 14.5678 BFGS: 266 15:46:55 -644.186581 14.5888 BFGS: 267 15:46:55 -645.482797 14.6045 BFGS: 268 15:46:55 -646.789134 14.6281 BFGS: 269 15:46:56 -648.104794 14.6430 BFGS: 270 15:46:56 -649.429776 14.6714 BFGS: 271 15:46:57 -650.763698 14.6892 BFGS: 272 15:46:57 -652.104469 14.7225 BFGS: 273 15:46:58 -653.452221 14.7516 BFGS: 274 15:46:58 -654.809431 14.8063 BFGS: 275 15:46:58 -656.174695 14.8403 BFGS: 276 15:46:59 -657.549676 14.9158 BFGS: 277 15:46:59 -658.933882 14.9611 BFGS: 278 15:47:00 -660.328205 15.0672 BFGS: 279 15:47:00 -661.729699 15.1265 BFGS: 280 15:47:01 -663.147810 15.2721 BFGS: 281 15:47:01 -664.577263 15.3486 BFGS: 282 15:47:01 -666.027625 15.5639 BFGS: 283 15:47:01 -667.485084 15.6539 BFGS: 284 15:47:02 -668.973469 15.9517 BFGS: 285 15:47:03 -670.470515 16.0952 BFGS: 286 15:47:04 -672.001999 16.4424 BFGS: 287 15:47:05 -673.545958 16.6913 BFGS: 288 15:47:06 -675.120743 17.0792 BFGS: 289 15:47:07 -676.708188 17.4503 BFGS: 290 15:47:07 -678.308007 17.8995 BFGS: 291 15:47:07 -679.892016 18.3829 BFGS: 292 15:47:07 -681.506752 18.9300 BFGS: 293 15:47:07 -683.092472 19.5088 BFGS: 294 15:47:08 -684.709661 20.1451 BFGS: 295 15:47:08 -686.349873 20.7815 BFGS: 296 15:47:08 -688.020310 21.4769 BFGS: 297 15:47:08 -689.715010 22.1654 BFGS: 298 15:47:09 -691.448286 22.8961 BFGS: 299 15:47:09 -693.212804 23.5756 BFGS: 300 15:47:10 -695.042721 24.3220 BFGS: 301 15:47:10 -696.902626 24.8590 BFGS: 302 15:47:11 -698.962672 25.9433 BFGS: 303 15:47:12 -700.996886 26.9141 BFGS: 304 15:47:12 -703.061302 28.4329 BFGS: 305 15:47:13 -705.287531 28.7078 BFGS: 306 15:47:14 -707.344129 28.5460 BFGS: 307 15:47:14 -709.930543 29.2069 BFGS: 308 15:47:15 -712.645040 29.5846 BFGS: 309 15:47:15 -715.594522 29.9916 BFGS: 310 15:47:15 -718.726627 30.3095 BFGS: 311 15:47:16 -722.056958 30.5584 BFGS: 312 15:47:16 -725.551202 30.6837 BFGS: 313 15:47:17 -729.159257 30.6718 BFGS: 314 15:47:18 -732.802002 30.5025 BFGS: 315 15:47:18 -736.360332 30.2060 BFGS: 316 15:47:18 -739.779047 29.8134 BFGS: 317 15:47:19 -743.048954 29.3618 BFGS: 318 15:47:20 -746.177444 28.8808 BFGS: 319 15:47:20 -749.181169 28.4027 BFGS: 320 15:47:20 -752.098451 27.9365 BFGS: 321 15:47:21 -754.950834 27.4954 BFGS: 322 15:47:22 -757.762057 27.0904 BFGS: 323 15:47:22 -760.557648 26.7063 BFGS: 324 15:47:23 -763.346868 26.3569 BFGS: 325 15:47:24 -766.136088 26.0307 BFGS: 326 15:47:25 -768.937124 25.6992 BFGS: 327 15:47:26 -771.745947 25.3807 BFGS: 328 15:47:26 -774.567588 25.0407 BFGS: 329 15:47:26 -777.396460 24.7020 BFGS: 330 15:47:27 -780.221181 24.3535 BFGS: 331 15:47:27 -783.050032 23.9428 BFGS: 332 15:47:28 -785.864145 23.5365 BFGS: 333 15:47:28 -788.661010 23.0626 BFGS: 334 15:47:29 -791.422140 22.6091 BFGS: 335 15:47:29 -794.154621 22.0528 BFGS: 336 15:47:30 -796.832851 21.5589 BFGS: 337 15:47:30 -799.472605 20.9365 BFGS: 338 15:47:31 -802.043679 21.0339 BFGS: 339 15:47:31 -804.581081 21.4640 BFGS: 340 15:47:32 -807.043367 21.9112 BFGS: 341 15:47:33 -809.489455 22.3632 BFGS: 342 15:47:33 -811.871649 22.8241 BFGS: 343 15:47:34 -814.251391 23.3134 BFGS: 344 15:47:35 -816.592343 23.8052 BFGS: 345 15:47:36 -818.936002 24.3305 BFGS: 346 15:47:36 -821.261008 24.8591 BFGS: 347 15:47:37 -823.591664 25.4152 BFGS: 348 15:47:38 -825.914974 25.9782 BFGS: 349 15:47:38 -828.238296 26.5568 BFGS: 350 15:47:38 -830.563818 27.1460 BFGS: 351 15:47:39 -832.886299 27.7386 BFGS: 352 15:47:39 -835.210416 28.3504 BFGS: 353 15:47:40 -837.521807 28.9579 BFGS: 354 15:47:40 -839.842261 29.5905 BFGS: 355 15:47:41 -842.148649 30.2083 BFGS: 356 15:47:41 -844.462072 30.8619 BFGS: 357 15:47:42 -846.762342 31.4921 BFGS: 358 15:47:43 -849.058911 32.1556 BFGS: 359 15:47:43 -851.353793 32.8247 BFGS: 360 15:47:44 -853.644749 33.4709 BFGS: 361 15:47:45 -855.957204 34.2197 BFGS: 362 15:47:45 -858.240711 34.8123 BFGS: 363 15:47:46 -860.586266 35.6276 BFGS: 364 15:47:46 -862.890040 36.2125 BFGS: 365 15:47:47 -865.281590 37.0777 BFGS: 366 15:47:48 -867.628958 37.6620 BFGS: 367 15:47:49 -870.090227 38.5745 BFGS: 368 15:47:50 -872.508690 39.2065 BFGS: 369 15:47:51 -875.023170 40.0918 BFGS: 370 15:47:52 -877.538587 40.8226 BFGS: 371 15:47:52 -880.130952 41.6894 BFGS: 372 15:47:53 -882.758989 42.4755 BFGS: 373 15:47:54 -885.456219 43.3234 BFGS: 374 15:47:55 -888.225093 44.1234 BFGS: 375 15:47:55 -891.088199 44.9384 BFGS: 376 15:47:55 -894.056925 45.6724 BFGS: 377 15:47:56 -897.150861 46.3808 BFGS: 378 15:47:56 -900.391217 46.9582 BFGS: 379 15:47:57 -903.806755 47.4571 BFGS: 380 15:47:57 -907.417806 47.7235 BFGS: 381 15:47:58 -911.293421 47.8994 BFGS: 382 15:47:59 -915.395091 47.6326 BFGS: 383 15:48:00 -919.983907 47.3003 BFGS: 384 15:48:00 -924.819747 46.1886 BFGS: 385 15:48:01 -930.781525 44.9182 BFGS: 386 15:48:01 -936.440457 42.4499 BFGS: 387 15:48:02 -942.398761 40.3347 BFGS: 388 15:48:03 -947.813070 37.0189 BFGS: 389 15:48:03 -953.683006 34.7736 BFGS: 390 15:48:04 -959.134410 33.7378 BFGS: 391 15:48:05 -964.827485 31.3856 BFGS: 392 15:48:06 -970.232740 28.4911 BFGS: 393 15:48:06 -974.463346 25.2045 BFGS: 394 15:48:07 -977.818721 22.0349 BFGS: 395 15:48:08 -980.499644 19.0347 BFGS: 396 15:48:08 -982.836656 17.5262 BFGS: 397 15:48:09 -984.833037 16.1952 BFGS: 398 15:48:10 -986.564896 15.0313 BFGS: 399 15:48:11 -988.013170 13.9997 BFGS: 400 15:48:11 -989.193498 13.0946 BFGS: 401 15:48:12 -990.092038 12.3068 BFGS: 402 15:48:12 -990.722238 11.6648 BFGS: 403 15:48:13 -991.077525 11.4034 BFGS: 404 15:48:13 -991.543381 11.4358 BFGS: 405 15:48:14 -992.813384 12.1184 BFGS: 406 15:48:15 -994.833634 13.3843 BFGS: 407 15:48:15 -997.110765 14.4170 BFGS: 408 15:48:16 -999.433829 14.9135 BFGS: 409 15:48:17 -1001.866254 14.8355 BFGS: 410 15:48:18 -1004.228689 14.2485 BFGS: 411 15:48:18 -1006.342001 13.6025 BFGS: 412 15:48:19 -1008.320163 14.9227 BFGS: 413 15:48:20 -1010.333433 16.3665 BFGS: 414 15:48:21 -1012.496548 17.4631 BFGS: 415 15:48:21 -1014.827881 19.4914 BFGS: 416 15:48:22 -1017.253892 22.6629 BFGS: 417 15:48:22 -1019.731464 25.7981 BFGS: 418 15:48:23 -1022.342782 28.5411 BFGS: 419 15:48:24 -1025.177878 30.1857 BFGS: 420 15:48:25 -1028.891303 30.1652 BFGS: 421 15:48:25 -1034.366279 28.6291 BFGS: 422 15:48:26 -1040.591207 26.5031 BFGS: 423 15:48:27 -1045.824352 24.1225 BFGS: 424 15:48:27 -1050.440399 21.9193 BFGS: 425 15:48:28 -1054.409405 22.0619 BFGS: 426 15:48:28 -1057.456476 21.8504 BFGS: 427 15:48:29 -1060.182648 22.1821 BFGS: 428 15:48:30 -1062.356056 21.6494 BFGS: 429 15:48:30 -1064.226770 21.5228 BFGS: 430 15:48:31 -1065.914156 21.1396 BFGS: 431 15:48:31 -1067.481164 20.7195 BFGS: 432 15:48:32 -1069.059884 20.1740 BFGS: 433 15:48:32 -1070.572107 19.5899 BFGS: 434 15:48:33 -1072.025031 18.9641 BFGS: 435 15:48:34 -1073.450505 18.3274 BFGS: 436 15:48:34 -1074.852607 17.6571 BFGS: 437 15:48:35 -1076.238308 16.9839 BFGS: 438 15:48:37 -1077.605883 16.2754 BFGS: 439 15:48:39 -1078.951123 15.5738 BFGS: 440 15:48:40 -1080.275990 14.8187 BFGS: 441 15:48:41 -1081.573697 14.0871 BFGS: 442 15:48:41 -1082.844545 13.2701 BFGS: 443 15:48:42 -1084.075084 12.4892 BFGS: 444 15:48:43 -1085.270277 11.5884 BFGS: 445 15:48:44 -1086.412085 10.7289 BFGS: 446 15:48:44 -1087.506887 9.7409 BFGS: 447 15:48:45 -1088.527684 8.8646 BFGS: 448 15:48:46 -1089.474644 8.4430 BFGS: 449 15:48:47 -1090.305607 7.0055 BFGS: 450 15:48:47 -1090.959625 6.4720 BFGS: 451 15:48:48 -1091.232447 6.7133 BFGS: 452 15:48:48 -1091.710649 5.8882 BFGS: 453 15:48:49 -1092.065749 4.5312 BFGS: 454 15:48:50 -1092.367499 2.9966 BFGS: 455 15:48:51 -1092.599362 2.7329 BFGS: 456 15:48:51 -1092.868518 1.8672 BFGS: 457 15:48:52 -1093.029851 0.7742 BFGS: 458 15:48:52 -1093.072101 0.7780 BFGS: 459 15:48:53 -1093.079910 0.4233 BFGS: 460 15:48:54 -1093.083141 0.3764 BFGS: 461 15:48:55 -1093.085574 0.4500 BFGS: 462 15:48:55 -1093.086566 0.5037 BFGS: 463 15:48:56 -1093.087001 0.5224 BFGS: 464 15:48:57 -1093.087643 0.5282 BFGS: 465 15:48:57 -1093.089113 0.5398 BFGS: 466 15:48:58 -1093.092449 0.5574 BFGS: 467 15:48:59 -1093.099519 0.6089 BFGS: 468 15:48:59 -1093.112815 0.7225 BFGS: 469 15:49:00 -1093.130142 0.7730 BFGS: 470 15:49:01 -1093.153313 0.7231 BFGS: 471 15:49:01 -1093.170704 0.6201 BFGS: 472 15:49:02 -1093.184945 0.3749 BFGS: 473 15:49:02 -1093.191370 0.2441 BFGS: 474 15:49:03 -1093.193701 0.2533 BFGS: 475 15:49:04 -1093.194049 0.2480 BFGS: 476 15:49:04 -1093.194248 0.2400 BFGS: 477 15:49:05 -1093.194620 0.2270 BFGS: 478 15:49:05 -1093.195478 0.2013 BFGS: 479 15:49:06 -1093.197175 0.2161 BFGS: 480 15:49:06 -1093.199594 0.1996 BFGS: 481 15:49:07 -1093.201407 0.1155 BFGS: 482 15:49:07 -1093.201932 0.0305 BFGS: 483 15:49:08 -1093.201984 0.0038 BFGS: 484 15:49:08 -1093.201986 0.0009 BFGS: 485 15:49:09 -1093.201986 0.0004 BFGS: 486 15:49:09 -1093.201986 0.0001 BFGS: 487 15:49:10 -1093.201986 0.0000 BFGS: 488 15:49:11 -1093.201986 0.0000 BFGS: 489 15:49:11 -1093.201986 0.0000 BFGS: 490 15:49:12 -1093.201986 0.0000 BFGS: 491 15:49:13 -1093.201986 0.0000 BFGS: 492 15:49:13 -1093.201986 0.0000 BFGS: 493 15:49:14 -1093.201986 0.0000 BFGS: 494 15:49:15 -1093.201986 0.0000 BFGS: 495 15:49:16 -1093.201986 0.0000 Minimization converged after 495 steps. Maximum force component: 4.001189204993257e-09 eV/Angstrom Maximum stress component: 2.431831932777088e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.10839588e-01 9.31751091e-01 5.08735378e-01] [5.89160412e-01 6.82489088e-02 8.73537799e-03] [5.68248909e-01 9.10839588e-01 2.58735378e-01] [4.31751091e-01 8.91604124e-02 7.58735378e-01] [8.91604124e-02 4.31751091e-01 2.41264622e-01] [9.10839588e-01 5.68248909e-01 7.41264622e-01] [9.31751091e-01 4.10839588e-01 4.91264622e-01] [6.82489088e-02 5.89160412e-01 9.91264622e-01] [1.09591121e-01 2.64126700e-01 4.53688378e-01] [8.90408879e-01 7.35873300e-01 9.53688378e-01] [2.35873300e-01 6.09591121e-01 2.03688378e-01] [7.64126700e-01 3.90408879e-01 7.03688378e-01] [3.90408879e-01 7.64126700e-01 2.96311622e-01] [6.09591121e-01 2.35873300e-01 7.96311622e-01] [2.64126700e-01 1.09591121e-01 5.46311622e-01] [7.35873300e-01 8.90408879e-01 4.63116225e-02] [3.07127296e-01 3.67471531e-01 3.54186875e-01] [6.92872704e-01 6.32528469e-01 8.54186875e-01] [1.32528469e-01 8.07127296e-01 1.04186875e-01] [8.67471531e-01 1.92872704e-01 6.04186875e-01] [1.92872704e-01 8.67471531e-01 3.95813125e-01] [8.07127296e-01 1.32528469e-01 8.95813125e-01] [3.67471531e-01 3.07127296e-01 6.45813125e-01] [6.32528469e-01 6.92872704e-01 1.45813125e-01] [4.36959370e-01 4.36959370e-01 2.91956263e-31] [5.63040630e-01 5.63040630e-01 5.00000000e-01] [6.30406300e-02 9.36959370e-01 7.50000000e-01] [9.36959370e-01 6.30406300e-02 2.50000000e-01] [2.97530381e-01 8.86634896e-02 1.46367646e-01] [7.02469619e-01 9.11336510e-01 6.46367646e-01] [4.11336510e-01 7.97530381e-01 8.96367646e-01] [5.88663490e-01 2.02469619e-01 3.96367646e-01] [2.02469619e-01 5.88663490e-01 6.03632354e-01] [7.97530381e-01 4.11336510e-01 1.03632354e-01] [8.86634896e-02 2.97530381e-01 8.53632354e-01] [9.11336510e-01 7.02469619e-01 3.53632354e-01]] cellpar = Cell([[5.459393232567032, -4.3560950498180125e-36, -3.3618672529510187e-35], [1.2956126765857877e-35, 5.459393232566923, 8.77207860353866e-18], [5.544636347764295e-34, 8.14827195300694e-18, 4.147966327473079]]) forces = [[-5.47454736e-10 -1.42916164e-10 7.76395784e-11] [ 5.47454736e-10 1.42916164e-10 7.76395784e-11] [ 1.42916164e-10 -5.47454736e-10 7.76395784e-11] [-1.42916164e-10 5.47454736e-10 7.76395784e-11] [ 5.47454736e-10 -1.42916164e-10 -7.76395784e-11] [-5.47454736e-10 1.42916164e-10 -7.76395784e-11] [-1.42916164e-10 -5.47454736e-10 -7.76395784e-11] [ 1.42916164e-10 5.47454736e-10 -7.76395784e-11] [-2.08749426e-09 4.69520478e-10 -9.37084890e-11] [ 2.08749426e-09 -4.69520478e-10 -9.37084890e-11] [-4.69520478e-10 -2.08749426e-09 -9.37084890e-11] [ 4.69520478e-10 2.08749426e-09 -9.37084890e-11] [ 2.08749426e-09 4.69520478e-10 9.37084890e-11] [-2.08749426e-09 -4.69520478e-10 9.37084890e-11] [ 4.69520478e-10 -2.08749426e-09 9.37084890e-11] [-4.69520478e-10 2.08749426e-09 9.37084890e-11] [ 2.94331316e-09 -4.37703838e-10 4.00118920e-09] [-2.94331316e-09 4.37703838e-10 4.00118920e-09] [ 4.37703838e-10 2.94331316e-09 4.00118920e-09] [-4.37703838e-10 -2.94331316e-09 4.00118920e-09] [-2.94331316e-09 -4.37703838e-10 -4.00118920e-09] [ 2.94331316e-09 4.37703838e-10 -4.00118920e-09] [-4.37703838e-10 2.94331316e-09 -4.00118920e-09] [ 4.37703838e-10 -2.94331316e-09 -4.00118920e-09] [ 2.70921658e-09 2.70921658e-09 4.14371347e-27] [-2.70921658e-09 -2.70921658e-09 -4.35313225e-27] [-2.70921658e-09 2.70921658e-09 4.24842286e-27] [ 2.70921658e-09 -2.70921658e-09 -4.43820863e-27] [-2.79314782e-10 -3.09660218e-09 1.82653662e-09] [ 2.79314782e-10 3.09660218e-09 1.82653662e-09] [ 3.09660218e-09 -2.79314782e-10 1.82653662e-09] [-3.09660218e-09 2.79314782e-10 1.82653662e-09] [ 2.79314782e-10 -3.09660218e-09 -1.82653662e-09] [-2.79314782e-10 3.09660218e-09 -1.82653662e-09] [-3.09660218e-09 -2.79314782e-10 -1.82653662e-09] [ 3.09660218e-09 2.79314782e-10 -1.82653662e-09]] stress = [ 3.29720249e-11 3.29720249e-11 2.43183193e-10 -7.44107369e-26 1.43577853e-44 -4.46271428e-60] energy per atom = -30.36672182663132 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0