element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 14:54:13 -508.122602 10.084686 BFGS: 1 14:54:14 -518.920560 7.947618 BFGS: 2 14:54:14 -524.227780 6.655567 BFGS: 3 14:54:14 -529.618299 4.314228 BFGS: 4 14:54:14 -534.038630 5.521292 BFGS: 5 14:54:14 -537.511593 6.572046 BFGS: 6 14:54:14 -540.440428 5.894284 BFGS: 7 14:54:14 -542.483448 5.416295 BFGS: 8 14:54:15 -544.437054 5.486622 BFGS: 9 14:54:15 -546.510711 4.792181 BFGS: 10 14:54:15 -548.410578 5.593885 BFGS: 11 14:54:15 -550.372912 5.042186 BFGS: 12 14:54:15 -552.368909 4.631969 BFGS: 13 14:54:15 -554.572617 4.520148 BFGS: 14 14:54:15 -556.803575 4.367405 BFGS: 15 14:54:15 -558.933447 4.465345 BFGS: 16 14:54:15 -559.469580 23.991653 BFGS: 17 14:54:16 -560.399374 42.109664 BFGS: 18 14:54:16 -563.669533 10.183837 BFGS: 19 14:54:16 -565.140049 7.844939 BFGS: 20 14:54:16 -566.217766 3.682172 BFGS: 21 14:54:16 -567.133403 3.748900 BFGS: 22 14:54:16 -567.995181 3.824959 BFGS: 23 14:54:17 -568.814995 3.891501 BFGS: 24 14:54:17 -569.594317 3.571880 BFGS: 25 14:54:17 -570.306736 3.611202 BFGS: 26 14:54:17 -570.970589 3.642782 BFGS: 27 14:54:17 -571.601731 3.431737 BFGS: 28 14:54:17 -572.148650 3.439887 BFGS: 29 14:54:18 -572.619435 3.464235 BFGS: 30 14:54:18 -573.059257 3.495032 BFGS: 31 14:54:18 -573.466521 3.424240 BFGS: 32 14:54:18 -573.643356 6.869812 BFGS: 33 14:54:18 -573.916192 4.674720 BFGS: 34 14:54:19 -574.138607 2.651300 BFGS: 35 14:54:19 -574.309239 1.395896 BFGS: 36 14:54:19 -574.461997 1.189432 BFGS: 37 14:54:19 -574.599181 0.918272 BFGS: 38 14:54:19 -574.724147 0.863285 BFGS: 39 14:54:19 -574.834917 1.081798 BFGS: 40 14:54:19 -574.932257 1.135115 BFGS: 41 14:54:19 -575.019812 1.035146 BFGS: 42 14:54:20 -575.103400 0.821612 BFGS: 43 14:54:20 -575.186614 0.731416 BFGS: 44 14:54:20 -575.270474 0.737002 BFGS: 45 14:54:20 -575.354866 0.738339 BFGS: 46 14:54:20 -575.439548 0.747456 BFGS: 47 14:54:20 -575.524373 0.753353 BFGS: 48 14:54:20 -575.609287 0.752833 BFGS: 49 14:54:21 -575.694279 0.748260 BFGS: 50 14:54:21 -575.779352 0.759701 BFGS: 51 14:54:21 -575.864506 0.779961 BFGS: 52 14:54:21 -575.949737 0.797427 BFGS: 53 14:54:21 -576.035030 0.812462 BFGS: 54 14:54:21 -576.120367 0.825337 BFGS: 55 14:54:21 -576.205721 0.836258 BFGS: 56 14:54:22 -576.291064 0.845393 BFGS: 57 14:54:22 -576.376365 0.852877 BFGS: 58 14:54:22 -576.461589 0.858827 BFGS: 59 14:54:22 -576.546704 0.863340 BFGS: 60 14:54:22 -576.631674 0.866503 BFGS: 61 14:54:22 -576.716466 0.868396 BFGS: 62 14:54:22 -576.801044 0.869085 BFGS: 63 14:54:22 -576.885376 0.868637 BFGS: 64 14:54:22 -576.969426 0.867106 BFGS: 65 14:54:22 -577.053162 0.864548 BFGS: 66 14:54:22 -577.136551 0.861010 BFGS: 67 14:54:22 -577.219561 0.856537 BFGS: 68 14:54:23 -577.302157 0.851171 BFGS: 69 14:54:23 -577.384279 0.844952 BFGS: 70 14:54:23 -577.465859 0.837921 BFGS: 71 14:54:23 -577.546865 0.830113 BFGS: 72 14:54:23 -577.627267 0.821559 BFGS: 73 14:54:23 -577.707035 0.812291 BFGS: 74 14:54:23 -577.786139 0.802338 BFGS: 75 14:54:23 -577.864547 0.791727 BFGS: 76 14:54:23 -577.942230 0.780484 BFGS: 77 14:54:23 -578.019159 0.768633 BFGS: 78 14:54:23 -578.095305 0.756198 BFGS: 79 14:54:23 -578.170637 0.743201 BFGS: 80 14:54:23 -578.245129 0.729664 BFGS: 81 14:54:23 -578.318752 0.715607 BFGS: 82 14:54:23 -578.391478 0.701051 BFGS: 83 14:54:23 -578.463283 0.686015 BFGS: 84 14:54:23 -578.534139 0.670519 BFGS: 85 14:54:23 -578.604022 0.654581 BFGS: 86 14:54:23 -578.672909 0.638219 BFGS: 87 14:54:23 -578.740777 0.661161 BFGS: 88 14:54:23 -578.807605 0.696799 BFGS: 89 14:54:24 -578.873372 0.731342 BFGS: 90 14:54:24 -578.938061 0.764744 BFGS: 91 14:54:24 -579.001653 0.796961 BFGS: 92 14:54:24 -579.064134 0.827960 BFGS: 93 14:54:24 -579.125489 0.857698 BFGS: 94 14:54:24 -579.185707 0.886164 BFGS: 95 14:54:24 -579.244777 0.913296 BFGS: 96 14:54:24 -579.302691 0.939142 BFGS: 97 14:54:24 -579.359442 0.963538 BFGS: 98 14:54:24 -579.415025 0.986772 BFGS: 99 14:54:24 -579.469440 1.008165 BFGS: 100 14:54:24 -579.522683 1.029210 BFGS: 101 14:54:24 -579.574761 1.046377 BFGS: 102 14:54:24 -579.625671 1.068173 BFGS: 103 14:54:24 -579.675436 1.073363 BFGS: 104 14:54:24 -579.724019 1.116594 BFGS: 105 14:54:24 -579.771543 1.054246 BFGS: 106 14:54:24 -579.817656 1.263845 BFGS: 107 14:54:24 -579.862995 0.936381 BFGS: 108 14:54:24 -579.906676 1.221392 BFGS: 109 14:54:24 -579.949506 1.142561 BFGS: 110 14:54:24 -579.991158 1.201919 BFGS: 111 14:54:24 -580.031857 1.204330 BFGS: 112 14:54:24 -580.071550 1.226369 BFGS: 113 14:54:24 -580.110304 1.236264 BFGS: 114 14:54:24 -580.148135 1.248258 BFGS: 115 14:54:25 -580.185088 1.255639 BFGS: 116 14:54:25 -580.221197 1.261898 BFGS: 117 14:54:25 -580.256503 1.265225 BFGS: 118 14:54:25 -580.291050 1.266739 BFGS: 119 14:54:25 -580.324882 1.265842 BFGS: 120 14:54:25 -580.358046 1.263004 BFGS: 121 14:54:25 -580.390589 1.257994 BFGS: 122 14:54:25 -580.422560 1.251066 BFGS: 123 14:54:25 -580.454011 1.242121 BFGS: 124 14:54:25 -580.484991 1.231331 BFGS: 125 14:54:25 -580.515553 1.218648 BFGS: 126 14:54:25 -580.545748 1.204209 BFGS: 127 14:54:25 -580.575627 1.187989 BFGS: 128 14:54:25 -580.605242 1.170109 BFGS: 129 14:54:25 -580.634642 1.150549 BFGS: 130 14:54:25 -580.663877 1.129428 BFGS: 131 14:54:25 -580.692993 1.106716 BFGS: 132 14:54:25 -580.722036 1.082540 BFGS: 133 14:54:25 -580.751049 1.056852 BFGS: 134 14:54:25 -580.780073 1.029799 BFGS: 135 14:54:25 -580.809145 1.001288 BFGS: 136 14:54:25 -580.838301 0.971522 BFGS: 137 14:54:25 -580.867571 0.940317 BFGS: 138 14:54:26 -580.896982 0.907997 BFGS: 139 14:54:26 -580.926561 0.874178 BFGS: 140 14:54:26 -580.956326 0.839479 BFGS: 141 14:54:26 -580.986295 0.803035 BFGS: 142 14:54:26 -581.016476 0.766227 BFGS: 143 14:54:26 -581.046883 0.726912 BFGS: 144 14:54:26 -581.077509 0.688624 BFGS: 145 14:54:26 -581.108369 0.645441 BFGS: 146 14:54:26 -581.139430 0.607657 BFGS: 147 14:54:26 -581.170729 0.556901 BFGS: 148 14:54:26 -581.202156 0.526939 BFGS: 149 14:54:26 -581.233870 0.513051 BFGS: 150 14:54:26 -581.265482 0.511713 BFGS: 151 14:54:26 -581.297645 0.509137 BFGS: 152 14:54:27 -581.328888 0.503814 BFGS: 153 14:54:27 -581.361321 0.498010 BFGS: 154 14:54:27 -581.392082 0.488891 BFGS: 155 14:54:27 -581.423764 0.478475 BFGS: 156 14:54:27 -581.454702 0.464978 BFGS: 157 14:54:27 -581.485877 0.448989 BFGS: 158 14:54:27 -581.516668 0.429871 BFGS: 159 14:54:27 -581.547344 0.407604 BFGS: 160 14:54:27 -581.577629 0.381790 BFGS: 161 14:54:27 -581.607580 0.352175 BFGS: 162 14:54:27 -581.637033 0.350249 BFGS: 163 14:54:27 -581.665981 0.349813 BFGS: 164 14:54:28 -581.694319 0.376200 BFGS: 165 14:54:28 -581.722053 0.454798 BFGS: 166 14:54:28 -581.749168 0.533708 BFGS: 167 14:54:28 -581.775804 0.619700 BFGS: 168 14:54:28 -581.802236 0.704880 BFGS: 169 14:54:28 -581.829205 0.793675 BFGS: 170 14:54:29 -581.858359 0.867011 BFGS: 171 14:54:29 -581.892473 0.898735 BFGS: 172 14:54:29 -581.923008 0.866297 BFGS: 173 14:54:29 -581.958597 0.735990 BFGS: 174 14:54:30 -582.000622 0.768712 BFGS: 175 14:54:30 -582.054436 0.422289 BFGS: 176 14:54:31 -582.089840 1.325685 BFGS: 177 14:54:31 -582.110119 0.887029 BFGS: 178 14:54:32 -582.128902 0.876209 BFGS: 179 14:54:33 -582.146498 0.861640 BFGS: 180 14:54:33 -582.163355 0.834109 BFGS: 181 14:54:34 -582.179743 0.816486 BFGS: 182 14:54:34 -582.195761 0.793439 BFGS: 183 14:54:34 -582.211525 0.777924 BFGS: 184 14:54:34 -582.227063 0.758482 BFGS: 185 14:54:34 -582.242436 0.745159 BFGS: 186 14:54:34 -582.257644 0.727937 BFGS: 187 14:54:35 -582.272730 0.716549 BFGS: 188 14:54:35 -582.287680 0.700521 BFGS: 189 14:54:35 -582.302531 0.691129 BFGS: 190 14:54:35 -582.317257 0.675343 BFGS: 191 14:54:36 -582.331902 0.668537 BFGS: 192 14:54:36 -582.346421 0.651621 BFGS: 193 14:54:36 -582.360880 0.649024 BFGS: 194 14:54:36 -582.375195 0.628205 BFGS: 195 14:54:36 -582.389485 0.633825 BFGS: 196 14:54:37 -582.403587 0.602831 BFGS: 197 14:54:37 -582.417734 0.625580 BFGS: 198 14:54:37 -582.431590 0.573327 BFGS: 199 14:54:37 -582.445611 0.621139 BFGS: 200 14:54:37 -582.459228 0.556142 BFGS: 201 14:54:37 -582.473050 0.598522 BFGS: 202 14:54:38 -582.486521 0.587661 BFGS: 203 14:54:38 -582.500100 0.600090 BFGS: 204 14:54:38 -582.513447 0.614520 BFGS: 205 14:54:38 -582.526820 0.621877 BFGS: 206 14:54:38 -582.540023 0.637720 BFGS: 207 14:54:38 -582.553218 0.641342 BFGS: 208 14:54:38 -582.566267 0.658350 BFGS: 209 14:54:38 -582.579299 0.657946 BFGS: 210 14:54:38 -582.592189 0.677230 BFGS: 211 14:54:39 -582.605068 0.671075 BFGS: 212 14:54:39 -582.617794 0.695410 BFGS: 213 14:54:39 -582.630533 0.679627 BFGS: 214 14:54:39 -582.643085 0.714582 BFGS: 215 14:54:39 -582.655700 0.682029 BFGS: 216 14:54:39 -582.668062 0.736054 BFGS: 217 14:54:39 -582.680563 0.680122 BFGS: 218 14:54:39 -582.692732 0.753459 BFGS: 219 14:54:39 -582.705088 0.687494 BFGS: 220 14:54:39 -582.717114 0.755638 BFGS: 221 14:54:40 -582.729284 0.706026 BFGS: 222 14:54:40 -582.741206 0.752605 BFGS: 223 14:54:40 -582.753200 0.721671 BFGS: 224 14:54:40 -582.765018 0.751759 BFGS: 225 14:54:40 -582.776861 0.731265 BFGS: 226 14:54:41 -582.788571 0.752122 BFGS: 227 14:54:41 -582.800280 0.736021 BFGS: 228 14:54:41 -582.811878 0.752226 BFGS: 229 14:54:42 -582.823464 0.736866 BFGS: 230 14:54:42 -582.834952 0.751456 BFGS: 231 14:54:43 -582.846422 0.734046 BFGS: 232 14:54:43 -582.857801 0.749902 BFGS: 233 14:54:43 -582.869160 0.727187 BFGS: 234 14:54:43 -582.880436 0.748328 BFGS: 235 14:54:44 -582.891686 0.715363 BFGS: 236 14:54:44 -582.902862 0.747825 BFGS: 237 14:54:44 -582.913997 0.698774 BFGS: 238 14:54:44 -582.925076 0.745710 BFGS: 239 14:54:45 -582.936083 0.685783 BFGS: 240 14:54:45 -582.947064 0.730032 BFGS: 241 14:54:45 -582.957949 0.683509 BFGS: 242 14:54:45 -582.968837 0.703357 BFGS: 243 14:54:46 -582.979624 0.679872 BFGS: 244 14:54:46 -582.990440 0.674422 BFGS: 245 14:54:46 -583.001133 0.672866 BFGS: 246 14:54:47 -583.011905 0.638622 BFGS: 247 14:54:47 -583.022476 0.671047 BFGS: 248 14:54:47 -583.033244 0.585801 BFGS: 249 14:54:47 -583.043629 0.677884 BFGS: 250 14:54:48 -583.054360 0.540234 BFGS: 251 14:54:48 -583.064622 0.644681 BFGS: 252 14:54:49 -583.075172 0.541093 BFGS: 253 14:54:49 -583.085441 0.595363 BFGS: 254 14:54:49 -583.095847 0.533593 BFGS: 255 14:54:50 -583.106108 0.555637 BFGS: 256 14:54:50 -583.116426 0.510868 BFGS: 257 14:54:50 -583.126643 0.517718 BFGS: 258 14:54:50 -583.136879 0.476755 BFGS: 259 14:54:50 -583.147011 0.476240 BFGS: 260 14:54:51 -583.157135 0.431040 BFGS: 261 14:54:51 -583.167123 0.428064 BFGS: 262 14:54:51 -583.177095 0.367008 BFGS: 263 14:54:51 -583.186901 0.500835 BFGS: 264 14:54:51 -583.196927 0.786712 BFGS: 265 14:54:52 -583.206554 1.128737 BFGS: 266 14:54:52 -583.214403 0.575343 BFGS: 267 14:54:52 -583.221978 0.433546 BFGS: 268 14:54:52 -583.226439 0.483374 BFGS: 269 14:54:53 -583.229528 0.456663 BFGS: 270 14:54:53 -583.231840 0.362073 BFGS: 271 14:54:53 -583.233709 0.439108 BFGS: 272 14:54:54 -583.235507 0.306074 BFGS: 273 14:54:54 -583.237221 0.321263 BFGS: 274 14:54:54 -583.238759 0.237149 BFGS: 275 14:54:54 -583.240282 0.269695 BFGS: 276 14:54:55 -583.242258 0.363564 BFGS: 277 14:54:55 -583.244744 0.355636 BFGS: 278 14:54:55 -583.247777 0.267583 BFGS: 279 14:54:55 -583.251812 0.147175 BFGS: 280 14:54:55 -583.257227 0.121722 BFGS: 281 14:54:55 -583.263117 0.119488 BFGS: 282 14:54:56 -583.269316 0.133223 BFGS: 283 14:54:56 -583.275561 0.226627 BFGS: 284 14:54:56 -583.281759 0.290773 BFGS: 285 14:54:56 -583.287856 0.346209 BFGS: 286 14:54:56 -583.293909 0.379035 BFGS: 287 14:54:57 -583.299899 0.409580 BFGS: 288 14:54:57 -583.305910 0.417582 BFGS: 289 14:54:57 -583.311890 0.435131 BFGS: 290 14:54:57 -583.317936 0.450464 BFGS: 291 14:54:58 -583.323965 0.474856 BFGS: 292 14:54:58 -583.329918 0.545138 BFGS: 293 14:54:58 -583.336065 0.560231 BFGS: 294 14:54:58 -583.342059 0.617644 BFGS: 295 14:54:59 -583.348219 0.638166 BFGS: 296 14:54:59 -583.354361 0.679211 BFGS: 297 14:54:59 -583.360628 0.700211 BFGS: 298 14:54:59 -583.366933 0.731169 BFGS: 299 14:54:59 -583.373345 0.749188 BFGS: 300 14:55:00 -583.379811 0.773227 BFGS: 301 14:55:00 -583.386373 0.787289 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2340 14:58:17 -587.071541 0.033415 BFGS: 2341 14:58:17 -587.071558 0.047988 BFGS: 2342 14:58:18 -587.071581 0.037196 BFGS: 2343 14:58:18 -587.071596 0.039643 BFGS: 2344 14:58:18 -587.071602 0.030552 BFGS: 2345 14:58:18 -587.071606 0.027766 BFGS: 2346 14:58:18 -587.071611 0.026239 BFGS: 2347 14:58:18 -587.071619 0.024447 BFGS: 2348 14:58:18 -587.071629 0.024340 BFGS: 2349 14:58:18 -587.071638 0.027422 BFGS: 2350 14:58:18 -587.071648 0.027079 BFGS: 2351 14:58:18 -587.071659 0.032170 BFGS: 2352 14:58:19 -587.071672 0.030079 BFGS: 2353 14:58:19 -587.071687 0.032252 BFGS: 2354 14:58:19 -587.071707 0.026190 BFGS: 2355 14:58:19 -587.071729 0.021049 BFGS: 2356 14:58:19 -587.071749 0.019000 BFGS: 2357 14:58:20 -587.071768 0.018228 BFGS: 2358 14:58:20 -587.071787 0.015798 BFGS: 2359 14:58:20 -587.071803 0.013498 BFGS: 2360 14:58:20 -587.071815 0.010325 BFGS: 2361 14:58:20 -587.071825 0.008491 BFGS: 2362 14:58:20 -587.071830 0.006344 BFGS: 2363 14:58:20 -587.071833 0.007182 BFGS: 2364 14:58:20 -587.071837 0.005118 BFGS: 2365 14:58:21 -587.071839 0.005706 BFGS: 2366 14:58:21 -587.071840 0.003303 BFGS: 2367 14:58:21 -587.071840 0.003656 BFGS: 2368 14:58:21 -587.071841 0.002993 BFGS: 2369 14:58:21 -587.071841 0.002121 BFGS: 2370 14:58:21 -587.071841 0.001799 BFGS: 2371 14:58:21 -587.071841 0.001119 BFGS: 2372 14:58:21 -587.071841 0.001394 BFGS: 2373 14:58:21 -587.071841 0.000541 BFGS: 2374 14:58:21 -587.071841 0.000696 BFGS: 2375 14:58:21 -587.071841 0.000420 BFGS: 2376 14:58:21 -587.071841 0.000320 BFGS: 2377 14:58:21 -587.071841 0.000331 BFGS: 2378 14:58:21 -587.071841 0.000227 BFGS: 2379 14:58:21 -587.071841 0.000149 BFGS: 2380 14:58:22 -587.071841 0.000187 BFGS: 2381 14:58:22 -587.071841 0.000111 BFGS: 2382 14:58:22 -587.071841 0.000148 BFGS: 2383 14:58:22 -587.071841 0.000084 BFGS: 2384 14:58:22 -587.071841 0.000077 BFGS: 2385 14:58:22 -587.071841 0.000052 BFGS: 2386 14:58:22 -587.071841 0.000034 BFGS: 2387 14:58:22 -587.071841 0.000054 BFGS: 2388 14:58:22 -587.071841 0.000021 BFGS: 2389 14:58:22 -587.071841 0.000020 BFGS: 2390 14:58:22 -587.071841 0.000006 BFGS: 2391 14:58:22 -587.071841 0.000004 BFGS: 2392 14:58:22 -587.071841 0.000003 BFGS: 2393 14:58:22 -587.071841 0.000001 BFGS: 2394 14:58:22 -587.071841 0.000002 BFGS: 2395 14:58:22 -587.071841 0.000001 BFGS: 2396 14:58:23 -587.071841 0.000001 BFGS: 2397 14:58:23 -587.071841 0.000001 BFGS: 2398 14:58:23 -587.071841 0.000000 BFGS: 2399 14:58:23 -587.071841 0.000000 BFGS: 2400 14:58:23 -587.071841 0.000000 BFGS: 2401 14:58:23 -587.071841 0.000000 BFGS: 2402 14:58:23 -587.071841 0.000000 BFGS: 2403 14:58:23 -587.071841 0.000000 BFGS: 2404 14:58:23 -587.071841 0.000000 BFGS: 2405 14:58:23 -587.071841 0.000000 BFGS: 2406 14:58:23 -587.071841 0.000000 Minimization converged after 2406 steps. Maximum force component: 4.00793954621892e-09 eV/Angstrom Maximum stress component: 8.272042187726138e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.46451928 0. 0.56905186] [0.53548072 0. 0.43094814] [0.96451928 0.5 0.56905186] [0.03548072 0.5 0.43094814] [0.16586468 0. 0.19539214] [0.83413532 0. 0.80460786] [0.66586468 0.5 0.19539214] [0.33413532 0.5 0.80460786] [0.03548072 0. 0.56905186] [0.96451928 0. 0.43094814] [0.53548072 0.5 0.56905186] [0.46451928 0.5 0.43094814] [0.33413532 0. 0.19539214] [0.66586468 0. 0.80460786] [0.83413532 0.5 0.19539214] [0.16586468 0.5 0.80460786] [0.10109784 0.06947801 0.34871741] [0.89890216 0.06947801 0.65128259] [0.60109784 0.56947801 0.34871741] [0.39890216 0.56947801 0.65128259] [0.89890216 0.93052199 0.65128259] [0.10109784 0.93052199 0.34871741] [0.39890216 0.43052199 0.65128259] [0.60109784 0.43052199 0.34871741] [0.18052199 0.85109784 0.15128259] [0.81947801 0.85109784 0.84871741] [0.68052199 0.35109784 0.15128259] [0.31947801 0.35109784 0.84871741] [0.81947801 0.14890216 0.84871741] [0.18052199 0.14890216 0.15128259] [0.31947801 0.64890216 0.84871741] [0.68052199 0.64890216 0.15128259] [0.25 0.21451928 0.93094814] [0.75 0.21451928 0.06905186] [0.75 0.71451928 0.93094814] [0.25 0.71451928 0.06905186] [0.75 0.78548072 0.06905186] [0.25 0.78548072 0.93094814] [0.25 0.28548072 0.06905186] [0.75 0.28548072 0.93094814] [0.39890216 0.06947801 0.34871741] [0.60109784 0.06947801 0.65128259] [0.89890216 0.56947801 0.34871741] [0.10109784 0.56947801 0.65128259] [0.60109784 0.93052199 0.65128259] [0.39890216 0.93052199 0.34871741] [0.10109784 0.43052199 0.65128259] [0.89890216 0.43052199 0.34871741] [0.31947801 0.14890216 0.15128259] [0.68052199 0.14890216 0.84871741] [0.81947801 0.64890216 0.15128259] [0.18052199 0.64890216 0.84871741] [0.68052199 0.85109784 0.84871741] [0.31947801 0.85109784 0.15128259] [0.18052199 0.35109784 0.84871741] [0.81947801 0.35109784 0.15128259] [0.25 0.91586468 0.30460786] [0.75 0.91586468 0.69539214] [0.75 0.41586468 0.30460786] [0.25 0.41586468 0.69539214] [0.75 0.08413532 0.69539214] [0.25 0.08413532 0.30460786] [0.25 0.58413532 0.69539214] [0.75 0.58413532 0.30460786] [0.44015262 0. 0.4104445 ] [0.55984738 0. 0.5895555 ] [0.94015262 0.5 0.4104445 ] [0.05984738 0.5 0.5895555 ] [0.05984738 0. 0.4104445 ] [0.94015262 0. 0.5895555 ] [0.55984738 0.5 0.4104445 ] [0.44015262 0.5 0.5895555 ] [0.16706787 0.08293213 0.25 ] [0.83293213 0.08293213 0.75 ] [0.66706787 0.58293213 0.25 ] [0.33293213 0.58293213 0.75 ] [0.83293213 0.91706787 0.75 ] [0.16706787 0.91706787 0.25 ] [0.33293213 0.41706787 0.75 ] [0.66706787 0.41706787 0.25 ] [0.25 0.19015262 0.0895555 ] [0.75 0.19015262 0.9104445 ] [0.75 0.69015262 0.0895555 ] [0.25 0.69015262 0.9104445 ] [0.75 0.80984738 0.9104445 ] [0.25 0.80984738 0.0895555 ] [0.25 0.30984738 0.9104445 ] [0.75 0.30984738 0.0895555 ] [0.33293213 0.91706787 0.25 ] [0.66706787 0.91706787 0.75 ] [0.83293213 0.41706787 0.25 ] [0.16706787 0.41706787 0.75 ] [0.66706787 0.08293213 0.75 ] [0.33293213 0.08293213 0.25 ] [0.16706787 0.58293213 0.75 ] [0.83293213 0.58293213 0.25 ]] cellpar = Cell([[18.542636068901587, -6.953420886466974e-19, -0.029205990680901087], [4.0713919104546936e-17, 18.54265907254467, -7.279278455994765e-16], [0.017114212396661548, -2.6746172206033335e-16, 10.865668633911183]]) forces = [[ 2.45385202e-09 9.84690074e-26 -4.00793955e-09] [-2.45385202e-09 -9.84690074e-26 4.00793955e-09] [ 2.45385202e-09 9.84690074e-26 -4.00793955e-09] [-2.45385202e-09 -9.84690074e-26 4.00793955e-09] [-1.14658675e-10 -4.01421403e-27 1.63434054e-10] [ 1.14658675e-10 4.01421403e-27 -1.63434054e-10] [-1.14658675e-10 -4.01421403e-27 1.63434054e-10] [ 1.14658675e-10 4.01421403e-27 -1.63434054e-10] [ 3.27325565e-09 -8.23020083e-26 3.33340433e-09] [-3.27325565e-09 8.23019940e-26 -3.33340433e-09] [ 3.27325565e-09 -8.23020083e-26 3.33340433e-09] [-3.27325565e-09 8.23020083e-26 -3.33340433e-09] [ 4.27564054e-10 1.44219754e-27 -5.99145664e-11] [-4.27564054e-10 -1.44219754e-27 5.99145664e-11] [ 4.27564054e-10 1.44219754e-27 -5.99145664e-11] [-4.27564054e-10 -1.44219754e-27 5.99145664e-11] [ 3.04454082e-10 -6.65718844e-11 1.01557926e-10] [-3.04454082e-10 -6.65718844e-11 -1.01557926e-10] [ 3.04454082e-10 -6.65718844e-11 1.01557926e-10] [-3.04454082e-10 -6.65718844e-11 -1.01557926e-10] [-3.04454082e-10 6.65718844e-11 -1.01557926e-10] [ 3.04454082e-10 6.65718844e-11 1.01557926e-10] [-3.04454082e-10 6.65718844e-11 -1.01557926e-10] [ 3.04454082e-10 6.65718844e-11 1.01557926e-10] [ 3.54793020e-10 -2.02822624e-10 1.25344765e-10] [-3.54793020e-10 -2.02822624e-10 -1.25344765e-10] [ 3.54793020e-10 -2.02822624e-10 1.25344765e-10] [-3.54793020e-10 -2.02822624e-10 -1.25344765e-10] [-3.54793020e-10 2.02822624e-10 -1.25344765e-10] [ 3.54793020e-10 2.02822624e-10 1.25344765e-10] [-3.54793020e-10 2.02822624e-10 -1.25344765e-10] [ 3.54793020e-10 2.02822624e-10 1.25344765e-10] [ 3.54710134e-10 2.53468246e-10 -1.95274352e-11] [-3.54710134e-10 2.53468246e-10 1.95274352e-11] [ 3.54710134e-10 2.53468246e-10 -1.95274352e-11] [-3.54710134e-10 2.53468246e-10 1.95274352e-11] [-3.54710134e-10 -2.53468246e-10 1.95274352e-11] [ 3.54710134e-10 -2.53468246e-10 -1.95274352e-11] [-3.54710134e-10 -2.53468246e-10 1.95274352e-11] [ 3.54710134e-10 -2.53468246e-10 -1.95274352e-11] [ 6.12370666e-10 -1.10011747e-09 3.56862109e-11] [-6.12370666e-10 -1.10011747e-09 -3.56862109e-11] [ 6.12370666e-10 -1.10011747e-09 3.56862109e-11] [-6.12370666e-10 -1.10011747e-09 -3.56862109e-11] [-6.12370666e-10 1.10011747e-09 -3.56862109e-11] [ 6.12370666e-10 1.10011747e-09 3.56862109e-11] [-6.12370666e-10 1.10011747e-09 -3.56862109e-11] [ 6.12370666e-10 1.10011747e-09 3.56862109e-11] [ 1.97178407e-10 2.85815803e-10 7.42901550e-11] [-1.97178407e-10 2.85815803e-10 -7.42901550e-11] [ 1.97178407e-10 2.85815803e-10 7.42901550e-11] [-1.97178407e-10 2.85815803e-10 -7.42901550e-11] [-1.97178407e-10 -2.85815803e-10 -7.42901550e-11] [ 1.97178407e-10 -2.85815803e-10 7.42901550e-11] [-1.97178407e-10 -2.85815803e-10 -7.42901550e-11] [ 1.97178407e-10 -2.85815803e-10 7.42901550e-11] [-8.89967570e-11 -1.32450345e-09 4.96164550e-11] [ 8.89967570e-11 -1.32450345e-09 -4.96164550e-11] [-8.89967570e-11 -1.32450345e-09 4.96164550e-11] [ 8.89967570e-11 -1.32450345e-09 -4.96164550e-11] [ 8.89967570e-11 1.32450345e-09 -4.96164550e-11] [-8.89967570e-11 1.32450345e-09 4.96164550e-11] [ 8.89967570e-11 1.32450345e-09 -4.96164550e-11] [-8.89967570e-11 1.32450345e-09 4.96164550e-11] [-2.73866944e-09 7.32428115e-27 -2.89065577e-10] [ 2.73866944e-09 -7.32428115e-27 2.89065577e-10] [-2.73866944e-09 7.32428115e-27 -2.89065577e-10] [ 2.73866944e-09 -7.32976649e-27 2.89065577e-10] [-1.10870883e-09 -3.12144799e-27 1.30268421e-10] [ 1.10870883e-09 3.12201938e-27 -1.30268421e-10] [-1.10870883e-09 -3.12201938e-27 1.30268421e-10] [ 1.10870883e-09 3.12201938e-27 -1.30268421e-10] [ 4.65501845e-10 1.21331803e-09 -2.51984067e-10] [-4.65501845e-10 1.21331803e-09 2.51984067e-10] [ 4.65501845e-10 1.21331803e-09 -2.51984067e-10] [-4.65501845e-10 1.21331803e-09 2.51984067e-10] [-4.65501845e-10 -1.21331803e-09 2.51984067e-10] [ 4.65501845e-10 -1.21331803e-09 -2.51984067e-10] [-4.65501845e-10 -1.21331803e-09 2.51984067e-10] [ 4.65501845e-10 -1.21331803e-09 -2.51984067e-10] [-2.40387133e-10 -4.14968671e-10 2.53926352e-10] [ 2.40387133e-10 -4.14968671e-10 -2.53926352e-10] [-2.40387133e-10 -4.14968671e-10 2.53926352e-10] [ 2.40387133e-10 -4.14968671e-10 -2.53926352e-10] [ 2.40387133e-10 4.14968671e-10 -2.53926352e-10] [-2.40387133e-10 4.14968671e-10 2.53926352e-10] [ 2.40387133e-10 4.14968671e-10 -2.53926352e-10] [-2.40387133e-10 4.14968671e-10 2.53926352e-10] [-8.46389797e-10 -2.64405896e-10 -1.52742386e-10] [ 8.46389797e-10 -2.64405896e-10 1.52742386e-10] [-8.46389797e-10 -2.64405896e-10 -1.52742386e-10] [ 8.46389797e-10 -2.64405896e-10 1.52742386e-10] [ 8.46389797e-10 2.64405896e-10 1.52742386e-10] [-8.46389797e-10 2.64405896e-10 -1.52742386e-10] [ 8.46389797e-10 2.64405896e-10 1.52742386e-10] [-8.46389797e-10 2.64405896e-10 -1.52742386e-10]] stress = [-1.56835924e-12 -8.27204219e-12 -2.94283908e-12 3.08303653e-26 -7.13859811e-12 8.31738127e-28] energy per atom = -6.115331680190867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC96_12_4i6j_2i3j, while relaxed is A2B_tP48_134_2mn_im. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.