element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 13:44:02 -182.406569 24.536919 BFGS: 1 13:44:03 -196.625179 21.964475 BFGS: 2 13:44:04 -211.728928 19.528337 BFGS: 3 13:44:06 -230.034007 17.944984 BFGS: 4 13:44:07 -247.519373 16.777253 BFGS: 5 13:44:09 -263.501651 15.063094 BFGS: 6 13:44:10 -278.319719 13.488218 BFGS: 7 13:44:11 -290.250850 10.278887 BFGS: 8 13:44:12 -300.900304 7.884694 BFGS: 9 13:44:13 -308.432614 4.897852 BFGS: 10 13:44:14 -313.273780 3.400312 BFGS: 11 13:44:16 -315.407747 3.279961 BFGS: 12 13:44:17 -315.788856 3.695417 BFGS: 13 13:44:18 -316.362603 4.066370 BFGS: 14 13:44:19 -316.905890 4.297554 BFGS: 15 13:44:20 -317.451029 4.472687 BFGS: 16 13:44:22 -318.001562 4.624161 BFGS: 17 13:44:23 -318.558224 4.761147 BFGS: 18 13:44:24 -319.119046 4.885588 BFGS: 19 13:44:25 -319.684540 5.011595 BFGS: 20 13:44:26 -320.265895 5.117337 BFGS: 21 13:44:28 -320.825673 5.238931 BFGS: 22 13:44:29 -321.654429 5.126301 BFGS: 23 13:44:30 -322.338972 5.129782 BFGS: 24 13:44:31 -323.014216 5.144986 BFGS: 25 13:44:33 -323.682610 5.164973 BFGS: 26 13:44:34 -324.330508 5.225727 BFGS: 27 13:44:35 -324.991878 5.272053 BFGS: 28 13:44:37 -325.655812 5.322263 BFGS: 29 13:44:38 -326.326951 5.367783 BFGS: 30 13:44:39 -327.003351 5.411408 BFGS: 31 13:44:40 -327.685672 5.454599 BFGS: 32 13:44:41 -328.373092 5.491070 BFGS: 33 13:44:42 -329.064507 5.524037 BFGS: 34 13:44:44 -329.759187 5.552831 BFGS: 35 13:44:45 -330.455967 5.577300 BFGS: 36 13:44:47 -331.153617 5.597089 BFGS: 37 13:44:48 -331.850890 5.615940 BFGS: 38 13:44:49 -332.546679 5.625479 BFGS: 39 13:44:50 -333.241119 5.626307 BFGS: 40 13:44:50 -333.932257 5.624620 BFGS: 41 13:44:52 -334.618018 5.612467 BFGS: 42 13:44:53 -335.298412 5.591985 BFGS: 43 13:44:54 -335.971121 5.565511 BFGS: 44 13:44:55 -336.635773 5.532358 BFGS: 45 13:44:56 -337.291096 5.493778 BFGS: 46 13:44:58 -337.936759 5.449881 BFGS: 47 13:44:59 -338.572175 5.401665 BFGS: 48 13:45:01 -339.197386 5.349540 BFGS: 49 13:45:02 -339.812389 5.294421 BFGS: 50 13:45:03 -340.417679 5.236803 BFGS: 51 13:45:04 -341.013735 5.177535 BFGS: 52 13:45:05 -341.601486 5.118685 BFGS: 53 13:45:07 -342.181835 5.057732 BFGS: 54 13:45:08 -342.755730 4.996878 BFGS: 55 13:45:09 -343.324402 4.936467 BFGS: 56 13:45:10 -343.888923 4.877076 BFGS: 57 13:45:11 -344.450622 4.818878 BFGS: 58 13:45:12 -345.010506 4.762420 BFGS: 59 13:45:13 -345.569959 4.707643 BFGS: 60 13:45:15 -346.130747 4.656115 BFGS: 61 13:45:16 -346.693785 4.609746 BFGS: 62 13:45:17 -347.259505 4.564455 BFGS: 63 13:45:19 -347.828704 4.518523 BFGS: 64 13:45:20 -348.401788 4.470614 BFGS: 65 13:45:22 -348.988615 4.428446 BFGS: 66 13:45:23 -349.579354 4.400990 BFGS: 67 13:45:24 -350.100449 4.404656 BFGS: 68 13:45:25 -350.737675 4.371419 BFGS: 69 13:45:26 -351.390147 4.356796 BFGS: 70 13:45:27 -352.073381 4.346298 BFGS: 71 13:45:28 -352.793011 4.340564 BFGS: 72 13:45:29 -353.556785 4.347833 BFGS: 73 13:45:30 -354.365499 4.370551 BFGS: 74 13:45:31 -355.228086 4.400191 BFGS: 75 13:45:32 -356.153570 4.442997 BFGS: 76 13:45:33 -357.155630 4.504391 BFGS: 77 13:45:33 -358.252537 4.577693 BFGS: 78 13:45:34 -359.471433 4.670922 BFGS: 79 13:45:35 -360.854350 4.788041 BFGS: 80 13:45:36 -362.468194 4.935605 BFGS: 81 13:45:37 -364.425827 5.123582 BFGS: 82 13:45:38 -366.928814 5.372393 BFGS: 83 13:45:39 -370.112206 6.481256 BFGS: 84 13:45:40 -373.871370 8.072600 BFGS: 85 13:45:41 -378.128691 8.826881 BFGS: 86 13:45:42 -382.081259 6.196929 BFGS: 87 13:45:43 -383.670728 5.951388 BFGS: 88 13:45:45 -384.556908 5.939187 BFGS: 89 13:45:47 -385.383099 5.942766 BFGS: 90 13:45:48 -386.153775 5.917506 BFGS: 91 13:45:50 -386.889723 5.877976 BFGS: 92 13:45:52 -387.599815 5.829535 BFGS: 93 13:45:53 -388.289121 5.786105 BFGS: 94 13:45:55 -388.960187 5.727727 BFGS: 95 13:45:56 -389.614981 5.667138 BFGS: 96 13:45:58 -390.254683 5.604870 BFGS: 97 13:45:59 -390.880520 5.541788 BFGS: 98 13:46:01 -391.493725 5.482477 BFGS: 99 13:46:03 -392.095557 5.419937 BFGS: 100 13:46:04 -392.686374 5.357240 BFGS: 101 13:46:05 -393.267467 5.295495 BFGS: 102 13:46:07 -393.839661 5.234621 BFGS: 103 13:46:08 -394.403867 5.174811 BFGS: 104 13:46:10 -394.960903 5.116111 BFGS: 105 13:46:11 -395.511550 5.058568 BFGS: 106 13:46:13 -396.056532 5.002193 BFGS: 107 13:46:14 -396.596767 4.951060 BFGS: 108 13:46:15 -397.132772 4.897552 BFGS: 109 13:46:17 -397.664752 4.844441 BFGS: 110 13:46:19 -398.193547 4.792683 BFGS: 111 13:46:20 -398.719522 4.741859 BFGS: 112 13:46:22 -399.243174 4.692085 BFGS: 113 13:46:23 -399.765101 4.646906 BFGS: 114 13:46:24 -400.285387 4.598050 BFGS: 115 13:46:26 -400.804842 4.551375 BFGS: 116 13:46:27 -401.323345 4.505067 BFGS: 117 13:46:28 -401.841417 4.459744 BFGS: 118 13:46:30 -402.359289 4.415074 BFGS: 119 13:46:31 -402.877446 4.374614 BFGS: 120 13:46:33 -403.396081 4.334238 BFGS: 121 13:46:34 -403.915311 4.290329 BFGS: 122 13:46:35 -404.435726 4.252480 BFGS: 123 13:46:37 -404.957328 4.211146 BFGS: 124 13:46:38 -405.480160 4.169796 BFGS: 125 13:46:40 -406.004270 4.128577 BFGS: 126 13:46:41 -406.529774 4.087620 BFGS: 127 13:46:43 -407.056575 4.046723 BFGS: 128 13:46:44 -407.584411 4.007003 BFGS: 129 13:46:46 -408.114746 3.966160 BFGS: 130 13:46:47 -408.648038 3.925217 BFGS: 131 13:46:48 -409.185901 3.884614 BFGS: 132 13:46:50 -409.730363 3.886709 BFGS: 133 13:46:51 -410.284271 3.991443 BFGS: 134 13:46:53 -410.851334 4.101261 BFGS: 135 13:46:54 -411.436732 4.214924 BFGS: 136 13:46:56 -412.048169 4.334377 BFGS: 137 13:46:57 -412.697448 4.461114 BFGS: 138 13:46:59 -413.403259 4.599034 BFGS: 139 13:47:00 -414.187736 4.742583 BFGS: 140 13:47:01 -415.084682 4.896567 BFGS: 141 13:47:03 -416.136408 5.054977 BFGS: 142 13:47:04 -417.388884 5.211191 BFGS: 143 13:47:06 -418.891592 5.356108 BFGS: 144 13:47:07 -420.701697 5.485034 BFGS: 145 13:47:09 -422.890782 5.593736 BFGS: 146 13:47:10 -425.552678 5.681148 BFGS: 147 13:47:11 -428.796558 5.929248 BFGS: 148 13:47:13 -432.774015 6.521003 BFGS: 149 13:47:14 -437.644825 7.190724 BFGS: 150 13:47:16 -443.592256 7.915974 BFGS: 151 13:47:18 -450.772534 8.600256 BFGS: 152 13:47:19 -459.143500 8.951033 BFGS: 153 13:47:20 -467.636523 8.286945 BFGS: 154 13:47:21 -472.593599 6.840659 BFGS: 155 13:47:22 -474.946735 5.909290 BFGS: 156 13:47:24 -476.467249 5.710248 BFGS: 157 13:47:25 -477.701068 5.562253 BFGS: 158 13:47:27 -478.809446 5.450030 BFGS: 159 13:47:29 -479.852069 5.379050 BFGS: 160 13:47:30 -480.857048 5.373928 BFGS: 161 13:47:32 -481.837334 5.373195 BFGS: 162 13:47:34 -482.800532 5.373078 BFGS: 163 13:47:35 -483.751465 5.373750 BFGS: 164 13:47:37 -484.692886 5.374494 BFGS: 165 13:47:39 -485.626688 5.374638 BFGS: 166 13:47:41 -486.554119 5.373670 BFGS: 167 13:47:42 -487.476460 5.371104 BFGS: 168 13:47:44 -488.394543 5.367358 BFGS: 169 13:47:45 -489.308160 5.360610 BFGS: 170 13:47:46 -490.217762 5.351116 BFGS: 171 13:47:48 -491.123467 5.338631 BFGS: 172 13:47:49 -492.025433 5.322877 BFGS: 173 13:47:50 -492.923786 5.303668 BFGS: 174 13:47:51 -493.818665 5.280827 BFGS: 175 13:47:52 -494.710225 5.254221 BFGS: 176 13:47:53 -495.598653 5.223739 BFGS: 177 13:47:54 -496.484489 5.187043 BFGS: 178 13:47:56 -497.367277 5.149046 BFGS: 179 13:47:57 -498.247762 5.106701 BFGS: 180 13:47:58 -499.126609 5.060874 BFGS: 181 13:47:59 -500.006320 5.014275 BFGS: 182 13:48:00 -500.886382 4.959083 BFGS: 183 13:48:01 -501.766063 4.899953 BFGS: 184 13:48:03 -502.645967 4.836735 BFGS: 185 13:48:04 -503.526849 4.769368 BFGS: 186 13:48:06 -504.409673 4.700440 BFGS: 187 13:48:07 -505.293963 4.622833 BFGS: 188 13:48:09 -506.182203 4.542976 BFGS: 189 13:48:11 -507.075329 4.458697 BFGS: 190 13:48:13 -507.974950 4.369319 BFGS: 191 13:48:14 -508.879045 4.275040 BFGS: 192 13:48:16 -509.783287 4.172320 BFGS: 193 13:48:18 -510.690947 4.103367 BFGS: 194 13:48:19 -511.601642 4.093969 BFGS: 195 13:48:21 -512.515816 4.145106 BFGS: 196 13:48:22 -513.432455 4.263582 BFGS: 197 13:48:24 -514.354337 4.392311 BFGS: 198 13:48:25 -515.284573 4.529796 BFGS: 199 13:48:27 -516.226421 4.674865 BFGS: 200 13:48:28 -517.183589 4.827011 BFGS: 201 13:48:29 -518.160388 4.991290 BFGS: 202 13:48:30 -519.164405 5.159266 BFGS: 203 13:48:31 -520.196905 5.336299 BFGS: 204 13:48:33 -521.263994 5.523880 BFGS: 205 13:48:34 -522.372151 5.723621 BFGS: 206 13:48:36 -523.528469 5.937221 BFGS: 207 13:48:38 -524.740908 6.166089 BFGS: 208 13:48:40 -526.017342 6.411379 BFGS: 209 13:48:41 -527.362618 6.673753 BFGS: 210 13:48:43 -528.783893 6.945517 BFGS: 211 13:48:44 -530.278840 7.222936 BFGS: 212 13:48:46 -531.841338 7.493302 BFGS: 213 13:48:48 -533.461082 7.740313 BFGS: 214 13:48:49 -535.099009 7.933190 BFGS: 215 13:48:51 -536.701220 8.034841 BFGS: 216 13:48:53 -538.227815 8.013205 BFGS: 217 13:48:55 -539.639466 7.838847 BFGS: 218 13:48:56 -540.898504 7.503380 BFGS: 219 13:48:58 -541.979950 7.024010 BFGS: 220 13:49:00 -542.876968 6.441582 BFGS: 221 13:49:01 -543.599744 5.809554 BFGS: 222 13:49:03 -544.169752 5.179956 BFGS: 223 13:49:04 -544.613312 4.594076 BFGS: 224 13:49:05 -544.957366 4.911351 BFGS: 225 13:49:06 -545.227485 5.351376 BFGS: 226 13:49:08 -545.446961 5.730604 BFGS: 227 13:49:10 -545.635442 6.042724 BFGS: 228 13:49:12 -545.807253 6.289694 BFGS: 229 13:49:14 -545.971174 6.478219 BFGS: 230 13:49:15 -546.133068 6.616311 BFGS: 231 13:49:17 -546.295711 6.711298 BFGS: 232 13:49:19 -546.460313 6.770094 BFGS: 233 13:49:20 -546.627246 6.801583 BFGS: 234 13:49:22 -546.796559 6.810729 BFGS: 235 13:49:23 -546.967284 6.803253 BFGS: 236 13:49:25 -547.140042 6.785150 BFGS: 237 13:49:27 -547.313681 6.757054 BFGS: 238 13:49:28 -547.487694 6.726677 BFGS: 239 13:49:30 -547.661988 6.690657 BFGS: 240 13:49:32 -547.837337 6.647232 BFGS: 241 13:49:33 -548.016753 6.599234 BFGS: 242 13:49:35 -548.201889 6.548648 BFGS: 243 13:49:36 -548.391719 6.486386 BFGS: 244 13:49:37 -548.587227 6.421539 BFGS: 245 13:49:39 -548.789365 6.352570 BFGS: 246 13:49:40 -549.001044 6.278281 BFGS: 247 13:49:42 -549.220893 6.201692 BFGS: 248 13:49:43 -549.449741 6.123110 BFGS: 249 13:49:45 -549.688409 6.043316 BFGS: 250 13:49:46 -549.938501 5.961400 BFGS: 251 13:49:48 -550.199768 5.879384 BFGS: 252 13:49:50 -550.472938 5.797601 BFGS: 253 13:49:52 -550.758977 5.715146 BFGS: 254 13:49:54 -551.058900 5.634494 BFGS: 255 13:49:56 -551.372864 5.555679 BFGS: 256 13:49:57 -551.703142 5.479827 BFGS: 257 13:49:59 -552.048780 5.400352 BFGS: 258 13:50:00 -552.410152 5.325788 BFGS: 259 13:50:02 -552.787844 5.285299 BFGS: 260 13:50:03 -553.182303 5.359876 BFGS: 261 13:50:05 -553.593920 5.426743 BFGS: 262 13:50:06 -554.023251 5.488155 BFGS: 263 13:50:08 -554.470793 5.540863 BFGS: 264 13:50:09 -554.937238 5.590610 BFGS: 265 13:50:11 -555.422585 5.632132 BFGS: 266 13:50:13 -555.927720 5.669514 BFGS: 267 13:50:14 -556.452521 5.699038 BFGS: 268 13:50:16 -556.997610 5.724339 BFGS: 269 13:50:17 -557.563340 5.744544 BFGS: 270 13:50:19 -558.150116 5.760121 BFGS: 271 13:50:21 -558.758345 5.771140 BFGS: 272 13:50:22 -559.388712 5.780907 BFGS: 273 13:50:25 -560.042087 5.785231 BFGS: 274 13:50:26 -560.719058 5.786537 BFGS: 275 13:50:28 -561.419623 5.781976 BFGS: 276 13:50:30 -562.144088 5.776377 BFGS: 277 13:50:31 -562.892685 5.765929 BFGS: 278 13:50:33 -563.666251 5.754540 BFGS: 279 13:50:35 -564.465150 5.739444 BFGS: 280 13:50:37 -565.290710 5.723446 BFGS: 281 13:50:39 -566.144244 5.705684 BFGS: 282 13:50:40 -567.025663 5.689413 BFGS: 283 13:50:42 -567.935896 5.671544 BFGS: 284 13:50:44 -568.874567 5.648799 BFGS: 285 13:50:46 -569.843525 5.630376 BFGS: 286 13:50:47 -570.842898 5.608871 BFGS: 287 13:50:48 -571.873726 5.589191 BFGS: 288 13:50:50 -572.936569 5.568732 BFGS: 289 13:50:51 -574.033090 5.549985 BFGS: 290 13:50:52 -575.163537 5.531759 BFGS: 291 13:50:54 -576.329228 5.516773 BFGS: 292 13:50:56 -577.531494 5.504355 BFGS: 293 13:50:58 -578.771114 5.681189 BFGS: 294 13:51:00 -580.049042 5.933067 BFGS: 295 13:51:01 -581.365830 6.188499 BFGS: 296 13:51:03 -582.723240 6.453621 BFGS: 297 13:51:05 -584.123059 6.717221 BFGS: 298 13:51:06 -585.565677 6.987286 BFGS: 299 13:51:07 -587.051562 7.254778 BFGS: 300 13:51:09 -588.582264 7.526962 BFGS: 301 13:51:10 -590.158422 7.799916 BFGS: 302 13:51:13 -591.781760 8.078996 BFGS: 303 13:51:14 -593.452263 8.355982 BFGS: 304 13:51:16 -595.172578 8.649944 BFGS: 305 13:51:18 -596.941792 8.925612 BFGS: 306 13:51:20 -598.765021 9.228706 BFGS: 307 13:51:21 -600.634066 9.492487 BFGS: 308 13:51:23 -602.567556 9.841882 BFGS: 309 13:51:24 -604.512622 9.967310 BFGS: 310 13:51:25 -606.460484 10.101505 BFGS: 311 13:51:27 -608.345903 10.184823 BFGS: 312 13:51:29 -610.738011 10.871599 BFGS: 313 13:51:31 -612.937667 11.299580 BFGS: 314 13:51:32 -615.081378 11.343814 BFGS: 315 13:51:34 -617.271840 11.512905 BFGS: 316 13:51:36 -619.713476 11.954104 BFGS: 317 13:51:38 -622.180845 12.454187 BFGS: 318 13:51:39 -624.521952 12.466964 BFGS: 319 13:51:41 -626.922370 12.626419 BFGS: 320 13:51:43 -629.702373 13.309101 BFGS: 321 13:51:45 -632.295067 13.693151 BFGS: 322 13:51:47 -634.670422 14.389788 BFGS: 323 13:51:49 -637.458660 14.520751 BFGS: 324 13:51:51 -640.251631 14.620388 BFGS: 325 13:51:52 -643.031203 14.693040 BFGS: 326 13:51:53 -645.764287 14.713386 BFGS: 327 13:51:55 -648.372962 14.651572 BFGS: 328 13:51:57 -650.652580 14.442252 BFGS: 329 13:51:59 -652.832185 14.477270 BFGS: 330 13:52:01 -654.940430 14.481566 BFGS: 331 13:52:03 -656.985034 14.482080 BFGS: 332 13:52:04 -658.976868 14.475277 BFGS: 333 13:52:06 -660.921791 14.469495 BFGS: 334 13:52:08 -662.823872 14.457023 BFGS: 335 13:52:09 -664.684275 14.430988 BFGS: 336 13:52:10 -666.504799 14.396177 BFGS: 337 13:52:12 -668.286739 14.352330 BFGS: 338 13:52:13 -670.031468 14.299586 BFGS: 339 13:52:15 -671.740520 14.238436 BFGS: 340 13:52:17 -673.415562 14.169643 BFGS: 341 13:52:18 -675.058312 14.094144 BFGS: 342 13:52:20 -676.670433 14.012966 BFGS: 343 13:52:21 -678.253860 13.932304 BFGS: 344 13:52:23 -679.809577 13.842933 BFGS: 345 13:52:25 -681.338339 13.750693 BFGS: 346 13:52:27 -682.841027 13.656425 BFGS: 347 13:52:30 -684.318579 13.567623 BFGS: 348 13:52:32 -685.770416 13.470861 BFGS: 349 13:52:34 -687.196914 13.373648 BFGS: 350 13:52:36 -688.597986 13.276052 BFGS: 351 13:52:38 -689.973537 13.181524 BFGS: 352 13:52:39 -691.323669 13.093881 BFGS: 353 13:52:41 -692.648383 12.995077 BFGS: 354 13:52:44 -693.947293 12.902095 BFGS: 355 13:52:46 -695.221193 12.810445 BFGS: 356 13:52:48 -696.469033 12.708657 BFGS: 357 13:52:50 -697.691397 12.604959 BFGS: 358 13:52:51 -698.888402 12.499563 BFGS: 359 13:52:52 -700.061163 12.406440 BFGS: 360 13:52:54 -701.209569 12.298992 BFGS: 361 13:52:55 -702.333984 12.191663 BFGS: 362 13:52:57 -703.435533 12.083484 BFGS: 363 13:52:59 -704.514671 11.970374 BFGS: 364 13:53:01 -705.571308 11.850214 BFGS: 365 13:53:03 -706.606006 11.727292 BFGS: 366 13:53:04 -707.619690 11.614942 BFGS: 367 13:53:06 -708.612739 11.486253 BFGS: 368 13:53:08 -709.585598 11.353870 BFGS: 369 13:53:10 -710.538816 11.224751 BFGS: 370 13:53:13 -711.473490 11.104649 BFGS: 371 13:53:15 -712.389874 10.963422 BFGS: 372 13:53:17 -713.287990 10.817949 BFGS: 373 13:53:20 -714.168243 10.673247 BFGS: 374 13:53:22 -715.032032 10.528578 BFGS: 375 13:53:25 -715.879181 10.379153 BFGS: 376 13:53:28 -716.709725 10.232011 BFGS: 377 13:53:30 -717.524541 10.069619 BFGS: 378 13:53:31 -718.323323 9.906407 BFGS: 379 13:53:33 -719.106669 9.739397 BFGS: 380 13:53:34 -719.874856 9.569944 BFGS: 381 13:53:36 -720.628315 9.397388 BFGS: 382 13:53:38 -721.367412 9.523331 BFGS: 383 13:53:41 -722.092558 9.815073 BFGS: 384 13:53:43 -722.804152 10.112482 BFGS: 385 13:53:45 -723.503308 10.414755 BFGS: 386 13:53:47 -724.189712 10.720895 BFGS: 387 13:53:49 -724.863879 11.030880 BFGS: 388 13:53:51 -725.526194 11.344052 BFGS: 389 13:53:52 -726.177425 11.659726 BFGS: 390 13:53:55 -726.817908 11.977431 BFGS: 391 13:53:58 -727.448108 12.296890 BFGS: 392 13:54:01 -728.068599 12.617349 BFGS: 393 13:54:03 -728.679697 12.938872 BFGS: 394 13:54:06 -729.281676 13.261493 BFGS: 395 13:54:08 -729.874675 13.584447 BFGS: 396 13:54:10 -730.459394 13.906996 BFGS: 397 13:54:11 -731.035780 14.228715 BFGS: 398 13:54:13 -731.604262 14.549290 BFGS: 399 13:54:15 -732.164730 14.868013 BFGS: 400 13:54:17 -732.717286 15.183948 BFGS: 401 13:54:19 -733.261410 15.496787 BFGS: 402 13:54:21 -733.797530 15.807244 BFGS: 403 13:54:22 -734.324955 16.108239 BFGS: 404 13:54:24 -734.843710 16.400974 BFGS: 405 13:54:26 -735.351748 16.687317 BFGS: 406 13:54:28 -735.850977 16.959866 BFGS: 407 13:54:30 -736.336518 17.220894 BFGS: 408 13:54:32 -736.814008 17.463832 BFGS: 409 13:54:34 -737.277560 17.693871 BFGS: 410 13:54:36 -737.736389 17.899706 BFGS: 411 13:54:38 -738.189333 18.088206 BFGS: 412 13:54:40 -738.646498 18.251721 BFGS: 413 13:54:41 -739.114278 18.393222 BFGS: 414 13:54:43 -739.605861 18.510375 BFGS: 415 13:54:44 -740.128220 18.604163 BFGS: 416 13:54:46 -740.693809 18.676779 BFGS: 417 13:54:47 -741.309552 18.729322 BFGS: 418 13:54:49 -741.980829 18.762902 BFGS: 419 13:54:50 -742.708878 18.779172 BFGS: 420 13:54:51 -743.493186 18.779276 BFGS: 421 13:54:53 -744.331759 18.767647 BFGS: 422 13:54:54 -745.217238 18.737405 BFGS: 423 13:54:56 -746.118107 18.696440 BFGS: 424 13:54:59 -747.033352 18.644634 BFGS: 425 13:55:01 -747.961167 18.584183 BFGS: 426 13:55:03 -748.898780 18.514084 BFGS: 427 13:55:05 -749.844778 18.432728 BFGS: 428 13:55:07 -750.795739 18.346784 BFGS: 429 13:55:09 -751.752833 18.258783 BFGS: 430 13:55:10 -752.710695 18.157554 BFGS: 431 13:55:12 -753.669199 18.050709 BFGS: 432 13:55:13 -754.626393 17.937708 BFGS: 433 13:55:15 -755.581651 17.818595 BFGS: 434 13:55:17 -756.532497 17.692991 BFGS: 435 13:55:20 -757.478505 17.563187 BFGS: 436 13:55:22 -758.418691 17.428690 BFGS: 437 13:55:24 -759.352657 17.288994 BFGS: 438 13:55:26 -760.278856 17.147159 BFGS: 439 13:55:28 -761.198432 17.001543 BFGS: 440 13:55:30 -762.111517 16.852951 BFGS: 441 13:55:33 -763.019471 16.702376 BFGS: 442 13:55:35 -763.916976 16.546903 BFGS: 443 13:55:37 -764.803298 16.386280 BFGS: 444 13:55:40 -765.679013 16.220498 BFGS: 445 13:55:42 -766.543014 16.050487 BFGS: 446 13:55:45 -767.397027 15.876661 BFGS: 447 13:55:47 -768.241652 15.699433 BFGS: 448 13:55:50 -769.078709 15.519570 BFGS: 449 13:55:51 -769.909314 15.509427 BFGS: 450 13:55:53 -770.737852 15.514082 BFGS: 451 13:55:56 -771.561854 15.521590 BFGS: 452 13:55:58 -772.385026 15.525932 BFGS: 453 13:56:00 -773.209118 15.533698 BFGS: 454 13:56:03 -774.033802 15.538956 BFGS: 455 13:56:04 -774.857414 15.549096 BFGS: 456 13:56:06 -775.681978 15.555550 BFGS: 457 13:56:08 -776.507936 15.564168 BFGS: 458 13:56:11 -777.341295 15.567731 BFGS: 459 13:56:13 -778.175130 15.581126 BFGS: 460 13:56:15 -779.016283 15.584544 BFGS: 461 13:56:18 -779.863170 15.592542 BFGS: 462 13:56:20 -780.713013 15.598854 BFGS: 463 13:56:23 -781.565993 15.607117 BFGS: 464 13:56:26 -782.423307 15.613197 BFGS: 465 13:56:29 -783.287374 15.622929 BFGS: 466 13:56:31 -784.158703 15.626992 BFGS: 467 13:56:34 -785.033928 15.635879 BFGS: 468 13:56:36 -785.918452 15.638324 BFGS: 469 13:56:39 -786.806544 15.647893 BFGS: 470 13:56:42 -787.700940 15.651802 BFGS: 471 13:56:43 -788.602781 15.659389 BFGS: 472 13:56:45 -789.512013 15.661382 BFGS: 473 13:56:48 -790.427158 15.668794 BFGS: 474 13:56:50 -791.350505 15.670341 BFGS: 475 13:56:52 -792.280360 15.675290 BFGS: 476 13:56:54 -793.218770 15.674415 BFGS: 477 13:56:57 -794.167428 15.676786 BFGS: 478 13:56:59 -795.126854 15.675500 BFGS: 479 13:57:01 -796.094614 15.674764 BFGS: 480 13:57:03 -797.072764 15.671629 BFGS: 481 13:57:05 -798.059098 15.669886 BFGS: 482 13:57:06 -799.054697 15.666101 BFGS: 483 13:57:09 -800.060006 15.660790 BFGS: 484 13:57:12 -801.076119 15.657332 BFGS: 485 13:57:14 -802.105610 15.648906 BFGS: 486 13:57:17 -803.146488 15.637735 BFGS: 487 13:57:19 -804.199007 15.628170 BFGS: 488 13:57:21 -805.265012 15.614406 BFGS: 489 13:57:24 -806.344067 15.599781 BFGS: 490 13:57:26 -807.437247 15.582286 BFGS: 491 13:57:28 -808.545335 15.563319 BFGS: 492 13:57:30 -809.669518 15.541155 BFGS: 493 13:57:32 -810.810785 15.516974 BFGS: 494 13:57:35 -811.970498 15.489281 BFGS: 495 13:57:37 -813.150134 15.460425 BFGS: 496 13:57:39 -814.352229 15.425565 BFGS: 497 13:57:42 -815.577001 15.388319 BFGS: 498 13:57:44 -816.826979 15.346764 BFGS: 499 13:57:46 -818.105037 15.300435 BFGS: 500 13:57:48 -819.411473 15.251602 BFGS: 501 13:57:49 -820.749628 15.197779 BFGS: 502 13:57:51 -822.123880 15.137993 BFGS: 503 13:57:52 -823.533997 15.073586 BFGS: 504 13:57:53 -824.984567 15.003925 BFGS: 505 13:57:56 -826.479324 14.929689 BFGS: 506 13:57:58 -828.023410 14.854254 BFGS: 507 13:57:59 -829.621973 14.761160 BFGS: 508 13:58:01 -831.278468 14.672937 BFGS: 509 13:58:03 -832.998199 14.567452 BFGS: 510 13:58:05 -834.785874 14.465525 BFGS: 511 13:58:08 -836.649661 14.346374 BFGS: 512 13:58:10 -838.598349 14.225883 BFGS: 513 13:58:12 -840.637898 14.094263 BFGS: 514 13:58:15 -842.777909 13.955896 BFGS: 515 13:58:17 -845.028233 13.810184 BFGS: 516 13:58:19 -847.403008 13.649519 BFGS: 517 13:58:22 -849.916537 13.486568 BFGS: 518 13:58:24 -852.580855 13.304808 BFGS: 519 13:58:27 -855.421251 13.121251 BFGS: 520 13:58:29 -858.453381 12.915738 BFGS: 521 13:58:31 -861.714884 12.700161 BFGS: 522 13:58:34 -865.236285 12.464084 BFGS: 523 13:58:36 -869.066777 12.208447 BFGS: 524 13:58:39 -873.274646 11.932054 BFGS: 525 13:58:41 -877.945208 11.621345 BFGS: 526 13:58:43 -883.229519 11.270197 BFGS: 527 13:58:45 -888.948241 10.882526 BFGS: 528 13:58:48 -894.660846 10.977454 BFGS: 529 13:58:50 -900.369040 11.514209 BFGS: 530 13:58:52 -906.062083 12.007474 BFGS: 531 13:58:54 -911.739410 12.474789 BFGS: 532 13:58:57 -917.436647 12.926913 BFGS: 533 13:58:59 -923.192533 13.350927 BFGS: 534 13:59:01 -929.037327 13.733710 BFGS: 535 13:59:04 -934.965806 14.073690 BFGS: 536 13:59:06 -940.913922 14.353035 BFGS: 537 13:59:08 -946.643003 14.550644 BFGS: 538 13:59:10 -951.950360 14.534553 BFGS: 539 13:59:12 -957.342868 13.864905 BFGS: 540 13:59:15 -960.272930 12.853138 BFGS: 541 13:59:17 -962.123020 11.842389 BFGS: 542 13:59:20 -963.652003 10.767338 BFGS: 543 13:59:22 -964.988194 9.616588 BFGS: 544 13:59:25 -966.158019 8.390819 BFGS: 545 13:59:27 -967.168491 7.087644 BFGS: 546 13:59:29 -968.014673 5.722382 BFGS: 547 13:59:32 -968.685535 4.271105 BFGS: 548 13:59:35 -969.172604 3.582456 BFGS: 549 13:59:38 -969.462573 3.195342 BFGS: 550 13:59:40 -969.566207 2.944476 BFGS: 551 13:59:42 -969.666830 2.817498 BFGS: 552 13:59:45 -969.793883 2.870932 BFGS: 553 13:59:48 -969.868703 2.665390 BFGS: 554 13:59:50 -969.930008 2.638171 BFGS: 555 13:59:52 -969.983407 2.732645 BFGS: 556 13:59:55 -970.053847 2.753404 BFGS: 557 13:59:58 -970.111186 2.680325 BFGS: 558 14:00:00 -970.154802 2.567418 BFGS: 559 14:00:03 -970.185351 2.725572 BFGS: 560 14:00:05 -970.204026 2.793470 BFGS: 561 14:00:08 -970.216117 2.808207 BFGS: 562 14:00:11 -970.229647 2.846483 BFGS: 563 14:00:13 -970.250005 2.920963 BFGS: 564 14:00:15 -970.285473 3.083375 BFGS: 565 14:00:18 -970.339947 3.259624 BFGS: 566 14:00:20 -970.418718 3.376049 BFGS: 567 14:00:23 -970.511848 3.182985 BFGS: 568 14:00:26 -970.589759 2.685262 BFGS: 569 14:00:28 -970.627098 2.108280 BFGS: 570 14:00:30 -970.636874 1.854794 BFGS: 571 14:00:32 -970.639514 1.862444 BFGS: 572 14:00:35 -970.640760 1.862808 BFGS: 573 14:00:38 -970.641207 1.855657 BFGS: 574 14:00:40 -970.641629 1.879280 BFGS: 575 14:00:43 -970.641849 1.886646 BFGS: 576 14:00:45 -970.643201 1.919508 BFGS: 577 14:00:48 -970.645853 1.958792 BFGS: 578 14:00:51 -970.653460 2.027585 BFGS: 579 14:00:53 -970.672250 2.125454 BFGS: 580 14:00:55 -970.716863 2.246817 BFGS: 581 14:00:57 -970.781360 2.317406 BFGS: 582 14:01:00 -970.866214 2.345636 BFGS: 583 14:01:02 -970.970658 2.333346 BFGS: 584 14:01:05 -971.091349 2.285924 BFGS: 585 14:01:07 -971.225129 2.206300 BFGS: 586 14:01:10 -971.368614 2.096840 BFGS: 587 14:01:12 -971.518076 1.959372 BFGS: 588 14:01:15 -971.669420 1.795460 BFGS: 589 14:01:17 -971.818296 1.606412 BFGS: 590 14:01:20 -971.958744 1.399896 BFGS: 591 14:01:22 -972.088501 1.174430 BFGS: 592 14:01:25 -972.201881 0.947392 BFGS: 593 14:01:27 -972.292829 0.687844 BFGS: 594 14:01:29 -972.354212 0.391551 BFGS: 595 14:01:31 -972.374517 0.111927 BFGS: 596 14:01:33 -972.375584 0.075316 BFGS: 597 14:01:36 -972.376548 0.017607 BFGS: 598 14:01:38 -972.376565 0.006313 BFGS: 599 14:01:41 -972.376567 0.001278 BFGS: 600 14:01:43 -972.376567 0.000337 BFGS: 601 14:01:46 -972.376567 0.000074 BFGS: 602 14:01:48 -972.376567 0.000019 BFGS: 603 14:01:50 -972.376567 0.000003 BFGS: 604 14:01:53 -972.376567 0.000001 BFGS: 605 14:01:55 -972.376567 0.000000 BFGS: 606 14:01:58 -972.376567 0.000000 BFGS: 607 14:02:00 -972.376567 0.000000 Minimization converged after 607 steps. Maximum force component: 4.643493354134428e-09 eV/Angstrom Maximum stress component: 3.152046613083049e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.90814107e-01 9.08141075e-02 0.00000000e+00] [4.09185893e-01 9.09185893e-01 0.00000000e+00] [9.08141075e-02 4.09185893e-01 7.30641406e-32] [9.09185893e-01 5.90814107e-01 2.08754687e-31] [5.90814107e-01 9.09185893e-01 5.00000000e-01] [4.09185893e-01 9.08141075e-02 5.00000000e-01] [9.08141075e-02 5.90814107e-01 5.00000000e-01] [9.09185893e-01 4.09185893e-01 5.00000000e-01] [9.07954049e-01 9.07954049e-01 2.50000000e-01] [9.20459508e-02 9.20459508e-02 2.50000000e-01] [9.07954049e-01 9.20459508e-02 7.50000000e-01] [9.20459508e-02 9.07954049e-01 7.50000000e-01] [4.07954049e-01 4.07954049e-01 7.50000000e-01] [5.92045951e-01 5.92045951e-01 7.50000000e-01] [4.07954049e-01 5.92045951e-01 2.50000000e-01] [5.92045951e-01 4.07954049e-01 2.50000000e-01] [3.75264711e-01 2.85140013e-02 3.63400780e-01] [6.24735289e-01 9.71485999e-01 3.63400780e-01] [2.85140013e-02 6.24735289e-01 6.36599220e-01] [9.71485999e-01 3.75264711e-01 6.36599220e-01] [3.75264711e-01 9.71485999e-01 8.63400780e-01] [6.24735289e-01 2.85140013e-02 8.63400780e-01] [2.85140013e-02 3.75264711e-01 1.36599220e-01] [9.71485999e-01 6.24735289e-01 1.36599220e-01] [8.75264711e-01 5.28514001e-01 8.63400780e-01] [1.24735289e-01 4.71485999e-01 8.63400780e-01] [5.28514001e-01 1.24735289e-01 1.36599220e-01] [4.71485999e-01 8.75264711e-01 1.36599220e-01] [8.75264711e-01 4.71485999e-01 3.63400780e-01] [1.24735289e-01 5.28514001e-01 3.63400780e-01] [5.28514001e-01 8.75264711e-01 6.36599220e-01] [4.71485999e-01 1.24735289e-01 6.36599220e-01] [6.01799260e-01 3.06221297e-01 4.17994207e-01] [3.98200740e-01 6.93778703e-01 4.17994207e-01] [3.06221297e-01 3.98200740e-01 5.82005793e-01] [6.93778703e-01 6.01799260e-01 5.82005793e-01] [6.01799260e-01 6.93778703e-01 9.17994207e-01] [3.98200740e-01 3.06221297e-01 9.17994207e-01] [3.06221297e-01 6.01799260e-01 8.20057929e-02] [6.93778703e-01 3.98200740e-01 8.20057929e-02] [1.01799260e-01 8.06221297e-01 9.17994207e-01] [8.98200740e-01 1.93778703e-01 9.17994207e-01] [8.06221297e-01 8.98200740e-01 8.20057929e-02] [1.93778703e-01 1.01799260e-01 8.20057929e-02] [1.01799260e-01 1.93778703e-01 4.17994207e-01] [8.98200740e-01 8.06221297e-01 4.17994207e-01] [8.06221297e-01 1.01799260e-01 5.82005793e-01] [1.93778703e-01 8.98200740e-01 5.82005793e-01]] cellpar = Cell([[4.956116871935155, -1.418799802353778e-35, -4.238358145612385e-36], [4.005975556307366e-35, 4.956116871935319, -1.0883968286586354e-15], [-6.153166611459846e-36, -1.5976269079993894e-15, 9.447223858298686]]) forces = [[-1.52294365e-09 -1.52294365e-09 3.34469233e-25] [ 1.52294365e-09 1.52294365e-09 -3.34508359e-25] [-1.52294365e-09 1.52294365e-09 -3.34389118e-25] [ 1.52294365e-09 -1.52294365e-09 3.34433834e-25] [-1.52294365e-09 1.52294365e-09 -3.34463644e-25] [ 1.52294365e-09 -1.52294365e-09 3.34418929e-25] [-1.52294365e-09 -1.52294365e-09 3.34469233e-25] [ 1.52294365e-09 1.52294365e-09 -3.34418929e-25] [-6.80548767e-10 -6.80548767e-10 1.49423308e-25] [ 6.80548767e-10 6.80548767e-10 -1.49408403e-25] [-6.80548767e-10 6.80548767e-10 -1.49497833e-25] [ 6.80548767e-10 -6.80548767e-10 1.49512738e-25] [-6.80548767e-10 -6.80548767e-10 1.49408403e-25] [ 6.80548767e-10 6.80548767e-10 -1.49393498e-25] [-6.80548767e-10 6.80548767e-10 -1.49486655e-25] [ 6.80548767e-10 -6.80548767e-10 1.49512738e-25] [-4.64349335e-09 1.54828639e-09 9.18457715e-10] [ 4.64349335e-09 -1.54828639e-09 9.18457715e-10] [ 1.54828639e-09 4.64349335e-09 -9.18457715e-10] [-1.54828639e-09 -4.64349335e-09 -9.18457715e-10] [-4.64349335e-09 -1.54828639e-09 9.18457715e-10] [ 4.64349335e-09 1.54828639e-09 9.18457715e-10] [ 1.54828639e-09 -4.64349335e-09 -9.18457715e-10] [-1.54828639e-09 4.64349335e-09 -9.18457715e-10] [-4.64349335e-09 1.54828639e-09 9.18457715e-10] [ 4.64349335e-09 -1.54828639e-09 9.18457715e-10] [ 1.54828639e-09 4.64349335e-09 -9.18457715e-10] [-1.54828639e-09 -4.64349335e-09 -9.18457715e-10] [-4.64349335e-09 -1.54828639e-09 9.18457715e-10] [ 4.64349335e-09 1.54828639e-09 9.18457715e-10] [ 1.54828639e-09 -4.64349335e-09 -9.18457715e-10] [-1.54828639e-09 4.64349335e-09 -9.18457715e-10] [ 8.62195126e-10 2.14351338e-09 3.03970847e-11] [-8.62195126e-10 -2.14351338e-09 3.03970847e-11] [ 2.14351338e-09 -8.62195126e-10 -3.03970847e-11] [-2.14351338e-09 8.62195126e-10 -3.03970847e-11] [ 8.62195126e-10 -2.14351338e-09 3.03970847e-11] [-8.62195126e-10 2.14351338e-09 3.03970847e-11] [ 2.14351338e-09 8.62195126e-10 -3.03970847e-11] [-2.14351338e-09 -8.62195126e-10 -3.03970847e-11] [ 8.62195126e-10 2.14351338e-09 3.03970847e-11] [-8.62195126e-10 -2.14351338e-09 3.03970847e-11] [ 2.14351338e-09 -8.62195126e-10 -3.03970847e-11] [-2.14351338e-09 8.62195126e-10 -3.03970847e-11] [ 8.62195126e-10 -2.14351338e-09 3.03970847e-11] [-8.62195126e-10 2.14351338e-09 3.03970847e-11] [ 2.14351338e-09 8.62195126e-10 -3.03970847e-11] [-2.14351338e-09 -8.62195126e-10 -3.03970847e-11]] stress = [ 1.87062485e-10 1.87062485e-10 3.15204661e-10 -1.52007515e-26 6.73929829e-32 -7.02013649e-49] energy per atom = -20.257845153834722 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0