element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 10:24:38 -864.007703 2.517174 BFGS: 1 10:24:38 -866.833027 1.114503 BFGS: 2 10:24:39 -867.563613 1.133370 BFGS: 3 10:24:40 -867.881899 1.204712 BFGS: 4 10:24:40 -868.255587 1.228230 BFGS: 5 10:24:41 -868.500287 1.206035 BFGS: 6 10:24:42 -868.670123 1.164364 BFGS: 7 10:24:42 -868.801367 1.113549 BFGS: 8 10:24:43 -868.910894 1.058359 BFGS: 9 10:24:44 -869.004643 1.001618 BFGS: 10 10:24:44 -869.086145 0.945924 BFGS: 11 10:24:45 -869.157903 0.893260 BFGS: 12 10:24:45 -869.222793 0.845539 BFGS: 13 10:24:46 -869.283761 0.804061 BFGS: 14 10:24:46 -869.343125 0.768872 BFGS: 15 10:24:47 -869.402327 0.739263 BFGS: 16 10:24:48 -869.462088 0.714255 BFGS: 17 10:24:48 -869.522701 0.692805 BFGS: 18 10:24:49 -869.584239 0.674028 BFGS: 19 10:24:50 -869.646717 0.657659 BFGS: 20 10:24:50 -869.710055 0.643257 BFGS: 21 10:24:51 -869.774181 0.630468 BFGS: 22 10:24:51 -869.839006 0.619041 BFGS: 23 10:24:52 -869.904448 0.608830 BFGS: 24 10:24:53 -869.970421 0.599598 BFGS: 25 10:24:53 -870.036863 0.591197 BFGS: 26 10:24:54 -870.103708 0.583430 BFGS: 27 10:24:55 -870.170944 0.576318 BFGS: 28 10:24:55 -870.238505 0.569790 BFGS: 29 10:24:56 -870.306338 0.563786 BFGS: 30 10:24:57 -870.374421 0.558276 BFGS: 31 10:24:58 -870.442710 0.553207 BFGS: 32 10:24:59 -870.511168 0.551110 BFGS: 33 10:24:59 -870.579767 0.560282 BFGS: 34 10:25:00 -870.648490 0.568741 BFGS: 35 10:25:01 -870.717351 0.576527 BFGS: 36 10:25:02 -870.786302 0.583698 BFGS: 37 10:25:03 -870.855311 0.590299 BFGS: 38 10:25:03 -870.924342 0.596370 BFGS: 39 10:25:04 -870.993397 0.601957 BFGS: 40 10:25:05 -871.062449 0.607081 BFGS: 41 10:25:06 -871.131476 0.611763 BFGS: 42 10:25:07 -871.200461 0.616023 BFGS: 43 10:25:08 -871.269388 0.619884 BFGS: 44 10:25:09 -871.338241 0.623372 BFGS: 45 10:25:10 -871.407005 0.626601 BFGS: 46 10:25:11 -871.475708 0.629470 BFGS: 47 10:25:12 -871.544318 0.632005 BFGS: 48 10:25:12 -871.612813 0.634225 BFGS: 49 10:25:13 -871.681173 0.636144 BFGS: 50 10:25:14 -871.749366 0.637786 BFGS: 51 10:25:15 -871.817382 0.639159 BFGS: 52 10:25:16 -871.885215 0.640220 BFGS: 53 10:25:18 -871.952846 0.641012 BFGS: 54 10:25:19 -872.020265 0.641567 BFGS: 55 10:25:20 -872.087464 0.641893 BFGS: 56 10:25:21 -872.154438 0.642002 BFGS: 57 10:25:22 -872.221194 0.641904 BFGS: 58 10:25:23 -872.287734 0.641614 BFGS: 59 10:25:24 -872.354044 0.641138 BFGS: 60 10:25:25 -872.420109 0.640482 BFGS: 61 10:25:26 -872.485920 0.639655 BFGS: 62 10:25:27 -872.551487 0.638673 BFGS: 63 10:25:27 -872.616804 0.637553 BFGS: 64 10:25:28 -872.681858 0.636295 BFGS: 65 10:25:29 -872.746637 0.634902 BFGS: 66 10:25:30 -872.811134 0.633380 BFGS: 67 10:25:31 -872.875338 0.631682 BFGS: 68 10:25:32 -872.939251 0.629795 BFGS: 69 10:25:33 -873.002885 0.627792 BFGS: 70 10:25:33 -873.066217 0.625678 BFGS: 71 10:25:34 -873.129234 0.623457 BFGS: 72 10:25:35 -873.191924 0.621131 BFGS: 73 10:25:36 -873.254279 0.618705 BFGS: 74 10:25:37 -873.316292 0.616182 BFGS: 75 10:25:37 -873.377956 0.613566 BFGS: 76 10:25:38 -873.439266 0.610860 BFGS: 77 10:25:39 -873.500216 0.608069 BFGS: 78 10:25:40 -873.560798 0.605200 BFGS: 79 10:25:41 -873.621017 0.602255 BFGS: 80 10:25:42 -873.680867 0.599232 BFGS: 81 10:25:43 -873.740340 0.596129 BFGS: 82 10:25:44 -873.799431 0.592948 BFGS: 83 10:25:44 -873.858136 0.589690 BFGS: 84 10:25:45 -873.916451 0.586360 BFGS: 85 10:25:46 -873.974371 0.582961 BFGS: 86 10:25:47 -874.031888 0.579404 BFGS: 87 10:25:47 -874.089001 0.575710 BFGS: 88 10:25:48 -874.145718 0.571957 BFGS: 89 10:25:49 -874.202020 0.568185 BFGS: 90 10:25:50 -874.257886 0.564347 BFGS: 91 10:25:50 -874.313322 0.560446 BFGS: 92 10:25:51 -874.368327 0.556483 BFGS: 93 10:25:52 -874.422893 0.552463 BFGS: 94 10:25:52 -874.477028 0.548381 BFGS: 95 10:25:53 -874.530728 0.544221 BFGS: 96 10:25:54 -874.583982 0.539996 BFGS: 97 10:25:54 -874.636785 0.535702 BFGS: 98 10:25:55 -874.689113 0.531250 BFGS: 99 10:25:56 -874.740996 0.526689 BFGS: 100 10:25:56 -874.792419 0.522048 BFGS: 101 10:25:57 -874.843371 0.517341 BFGS: 102 10:25:58 -874.893841 0.512573 BFGS: 103 10:25:58 -874.943823 0.507750 BFGS: 104 10:25:59 -874.993313 0.502873 BFGS: 105 10:25:59 -875.042305 0.497946 BFGS: 106 10:26:00 -875.090797 0.492970 BFGS: 107 10:26:01 -875.138785 0.487948 BFGS: 108 10:26:02 -875.186261 0.483018 BFGS: 109 10:26:02 -875.233264 0.478633 BFGS: 110 10:26:03 -875.279786 0.477388 BFGS: 111 10:26:03 -875.325814 0.476144 BFGS: 112 10:26:04 -875.371340 0.474921 BFGS: 113 10:26:04 -875.416351 0.473740 BFGS: 114 10:26:05 -875.460815 0.472543 BFGS: 115 10:26:06 -875.504743 0.471341 BFGS: 116 10:26:06 -875.548139 0.470133 BFGS: 117 10:26:07 -875.591007 0.468918 BFGS: 118 10:26:08 -875.633350 0.467697 BFGS: 119 10:26:08 -875.675169 0.466543 BFGS: 120 10:26:09 -875.716469 0.465547 BFGS: 121 10:26:10 -875.757243 0.464537 BFGS: 122 10:26:10 -875.797495 0.463513 BFGS: 123 10:26:11 -875.837227 0.462477 BFGS: 124 10:26:12 -875.876443 0.461428 BFGS: 125 10:26:12 -875.915155 0.460781 BFGS: 126 10:26:13 -875.953353 0.460344 BFGS: 127 10:26:14 -875.991034 0.459724 BFGS: 128 10:26:14 -876.028206 0.458903 BFGS: 129 10:26:15 -876.064883 0.458095 BFGS: 130 10:26:15 -876.101069 0.457277 BFGS: 131 10:26:16 -876.136768 0.456445 BFGS: 132 10:26:16 -876.171988 0.455595 BFGS: 133 10:26:17 -876.206730 0.454723 BFGS: 134 10:26:17 -876.241001 0.453831 BFGS: 135 10:26:18 -876.274812 0.452921 BFGS: 136 10:26:18 -876.308160 0.451995 BFGS: 137 10:26:19 -876.341045 0.451056 BFGS: 138 10:26:20 -876.373466 0.450103 BFGS: 139 10:26:20 -876.405423 0.449137 BFGS: 140 10:26:21 -876.436912 0.448006 BFGS: 141 10:26:21 -876.467943 0.446756 BFGS: 142 10:26:22 -876.498524 0.445475 BFGS: 143 10:26:22 -876.528649 0.444181 BFGS: 144 10:26:23 -876.558316 0.442878 BFGS: 145 10:26:23 -876.587518 0.441470 BFGS: 146 10:26:24 -876.616250 0.440010 BFGS: 147 10:26:25 -876.644514 0.438537 BFGS: 148 10:26:25 -876.672312 0.437076 BFGS: 149 10:26:26 -876.699655 0.435614 BFGS: 150 10:26:26 -876.726546 0.434145 BFGS: 151 10:26:27 -876.752984 0.432669 BFGS: 152 10:26:27 -876.778969 0.431185 BFGS: 153 10:26:28 -876.804500 0.429668 BFGS: 154 10:26:28 -876.829575 0.428090 BFGS: 155 10:26:29 -876.854196 0.426489 BFGS: 156 10:26:29 -876.878366 0.424877 BFGS: 157 10:26:30 -876.902088 0.423146 BFGS: 158 10:26:30 -876.925347 0.420929 BFGS: 159 10:26:31 -876.948162 0.418721 BFGS: 160 10:26:31 -876.970526 0.416526 BFGS: 161 10:26:32 -876.992440 0.414327 BFGS: 162 10:26:32 -877.013904 0.412127 BFGS: 163 10:26:33 -877.034920 0.409926 BFGS: 164 10:26:33 -877.055490 0.407723 BFGS: 165 10:26:34 -877.075617 0.405518 BFGS: 166 10:26:34 -877.095305 0.403309 BFGS: 167 10:26:35 -877.114558 0.401096 BFGS: 168 10:26:35 -877.133380 0.398879 BFGS: 169 10:26:36 -877.151776 0.396658 BFGS: 170 10:26:36 -877.169759 0.394726 BFGS: 171 10:26:37 -877.187329 0.392795 BFGS: 172 10:26:38 -877.204494 0.390852 BFGS: 173 10:26:38 -877.221260 0.388897 BFGS: 174 10:26:39 -877.237635 0.386930 BFGS: 175 10:26:39 -877.253627 0.384935 BFGS: 176 10:26:40 -877.269235 0.382830 BFGS: 177 10:26:40 -877.284466 0.380781 BFGS: 178 10:26:41 -877.299333 0.378777 BFGS: 179 10:26:41 -877.313844 0.376757 BFGS: 180 10:26:42 -877.328006 0.374713 BFGS: 181 10:26:42 -877.341829 0.372649 BFGS: 182 10:26:43 -877.355323 0.370573 BFGS: 183 10:26:43 -877.368499 0.368487 BFGS: 184 10:26:44 -877.381366 0.366391 BFGS: 185 10:26:44 -877.393934 0.364285 BFGS: 186 10:26:45 -877.406215 0.362173 BFGS: 187 10:26:45 -877.418216 0.359981 BFGS: 188 10:26:46 -877.429927 0.357794 BFGS: 189 10:26:46 -877.441366 0.355604 BFGS: 190 10:26:47 -877.452546 0.353281 BFGS: 191 10:26:47 -877.463478 0.350834 BFGS: 192 10:26:48 -877.474180 0.348359 BFGS: 193 10:26:48 -877.484668 0.345885 BFGS: 194 10:26:49 -877.494958 0.343410 BFGS: 195 10:26:49 -877.505066 0.340932 BFGS: 196 10:26:50 -877.515008 0.338452 BFGS: 197 10:26:50 -877.524801 0.335969 BFGS: 198 10:26:51 -877.534461 0.333484 BFGS: 199 10:26:51 -877.544006 0.331653 BFGS: 200 10:26:52 -877.553453 0.334533 BFGS: 201 10:26:52 -877.562819 0.337338 BFGS: 202 10:26:53 -877.572121 0.340067 BFGS: 203 10:26:53 -877.581376 0.342718 BFGS: 204 10:26:53 -877.590602 0.345290 BFGS: 205 10:26:54 -877.599816 0.347780 BFGS: 206 10:26:54 -877.609034 0.350189 BFGS: 207 10:26:55 -877.618273 0.352529 BFGS: 208 10:26:55 -877.627550 0.354805 BFGS: 209 10:26:56 -877.636882 0.356995 BFGS: 210 10:26:56 -877.646284 0.359094 BFGS: 211 10:26:56 -877.655771 0.361102 BFGS: 212 10:26:57 -877.665355 0.363018 BFGS: 213 10:26:57 -877.675051 0.364841 BFGS: 214 10:26:58 -877.684871 0.366571 BFGS: 215 10:26:58 -877.694826 0.368208 BFGS: 216 10:26:59 -877.704927 0.369751 BFGS: 217 10:26:59 -877.715185 0.371200 BFGS: 218 10:26:59 -877.725609 0.372557 BFGS: 219 10:27:00 -877.736208 0.373820 BFGS: 220 10:27:00 -877.746989 0.374990 BFGS: 221 10:27:01 -877.757960 0.376068 BFGS: 222 10:27:01 -877.769128 0.377054 BFGS: 223 10:27:02 -877.780498 0.377949 BFGS: 224 10:27:02 -877.792074 0.378753 BFGS: 225 10:27:02 -877.803863 0.379467 BFGS: 226 10:27:03 -877.815867 0.380092 BFGS: 227 10:27:03 -877.828090 0.380628 BFGS: 228 10:27:04 -877.840535 0.381076 BFGS: 229 10:27:04 -877.853203 0.381437 BFGS: 230 10:27:05 -877.866096 0.381712 BFGS: 231 10:27:05 -877.879216 0.381903 BFGS: 232 10:27:05 -877.892563 0.382008 BFGS: 233 10:27:06 -877.906138 0.382031 BFGS: 234 10:27:06 -877.919941 0.381971 BFGS: 235 10:27:07 -877.933971 0.381829 BFGS: 236 10:27:07 -877.948231 0.381600 BFGS: 237 10:27:08 -877.962705 0.381295 BFGS: 238 10:27:08 -877.977388 0.380917 BFGS: 239 10:27:08 -877.992279 0.380470 BFGS: 240 10:27:09 -878.007376 0.379967 BFGS: 241 10:27:09 -878.022685 0.379407 BFGS: 242 10:27:10 -878.038183 0.378789 BFGS: 243 10:27:10 -878.053870 0.378127 BFGS: 244 10:27:11 -878.069747 0.377429 BFGS: 245 10:27:11 -878.085820 0.376672 BFGS: 246 10:27:11 -878.102086 0.375899 BFGS: 247 10:27:12 -878.118544 0.375083 BFGS: 248 10:27:12 -878.135191 0.374202 BFGS: 249 10:27:13 -878.152024 0.373260 BFGS: 250 10:27:13 -878.169040 0.372258 BFGS: 251 10:27:14 -878.186237 0.371198 BFGS: 252 10:27:14 -878.203609 0.370080 BFGS: 253 10:27:15 -878.221154 0.368905 BFGS: 254 10:27:15 -878.238868 0.367674 BFGS: 255 10:27:15 -878.256746 0.366387 BFGS: 256 10:27:16 -878.274786 0.365045 BFGS: 257 10:27:16 -878.292983 0.363648 BFGS: 258 10:27:17 -878.311332 0.362198 BFGS: 259 10:27:17 -878.329830 0.360694 BFGS: 260 10:27:18 -878.348472 0.359138 BFGS: 261 10:27:18 -878.367253 0.357530 BFGS: 262 10:27:18 -878.386170 0.355871 BFGS: 263 10:27:19 -878.405217 0.354161 BFGS: 264 10:27:19 -878.424390 0.352401 BFGS: 265 10:27:20 -878.443684 0.350591 BFGS: 266 10:27:20 -878.463094 0.348733 BFGS: 267 10:27:21 -878.482615 0.346826 BFGS: 268 10:27:21 -878.502242 0.344872 BFGS: 269 10:27:21 -878.521970 0.342871 BFGS: 270 10:27:22 -878.541794 0.340823 BFGS: 271 10:27:22 -878.561708 0.338730 BFGS: 272 10:27:23 -878.581708 0.336591 BFGS: 273 10:27:23 -878.601788 0.334408 BFGS: 274 10:27:23 -878.621942 0.332180 BFGS: 275 10:27:24 -878.642165 0.329910 BFGS: 276 10:27:24 -878.662451 0.327596 BFGS: 277 10:27:25 -878.682794 0.325240 BFGS: 278 10:27:25 -878.703190 0.322843 BFGS: 279 10:27:26 -878.723632 0.320405 BFGS: 280 10:27:26 -878.744114 0.317926 BFGS: 281 10:27:27 -878.764631 0.315407 BFGS: 282 10:27:27 -878.785176 0.312849 BFGS: 283 10:27:27 -878.805744 0.310252 BFGS: 284 10:27:28 -878.826328 0.307618 BFGS: 285 10:27:28 -878.846923 0.304945 BFGS: 286 10:27:29 -878.867522 0.302236 BFGS: 287 10:27:29 -878.888120 0.299491 BFGS: 288 10:27:29 -878.908710 0.296710 BFGS: 289 10:27:30 -878.929286 0.293894 BFGS: 290 10:27:30 -878.949842 0.291044 BFGS: 291 10:27:31 -878.970371 0.288160 BFGS: 292 10:27:31 -878.990868 0.285315 BFGS: 293 10:27:31 -879.011341 0.282543 BFGS: 294 10:27:32 -879.031788 0.279749 BFGS: 295 10:27:32 -879.052201 0.276949 BFGS: 296 10:27:33 -879.072575 0.274155 BFGS: 297 10:27:33 -879.092911 0.271321 BFGS: 298 10:27:34 -879.113198 0.268450 BFGS: 299 10:27:34 -879.133431 0.265571 BFGS: 300 10:27:34 -879.153608 0.262765 BFGS: 301 10:27:35 -879.173730 0.259923 BFGS: 302 10:27:35 -879.193789 0.257048 BFGS: 303 10:27:36 -879.213778 0.254141 BFGS: 304 10:27:36 -879.233690 0.251203 BFGS: 305 10:27:36 -879.253517 0.248236 BFGS: 306 10:27:37 -879.273253 0.245246 BFGS: 307 10:27:37 -879.292895 0.242240 BFGS: 308 10:27:38 -879.312452 0.239196 BFGS: 309 10:27:38 -879.331918 0.236138 BFGS: 310 10:27:39 -879.351292 0.233186 BFGS: 311 10:27:39 -879.370583 0.230212 BFGS: 312 10:27:39 -879.389780 0.227205 BFGS: 313 10:27:40 -879.408873 0.224169 BFGS: 314 10:27:40 -879.427857 0.221121 BFGS: 315 10:27:41 -879.446774 0.218006 BFGS: 316 10:27:41 -879.465609 0.214838 BFGS: 317 10:27:41 -879.484349 0.211617 BFGS: 318 10:27:42 -879.502979 0.208345 BFGS: 319 10:27:42 -879.521577 0.204978 BFGS: 320 10:27:43 -879.540120 0.201530 BFGS: 321 10:27:43 -879.558592 0.198001 BFGS: 322 10:27:44 -879.576975 0.194394 BFGS: 323 10:27:44 -879.595252 0.190711 BFGS: 324 10:27:45 -879.613407 0.186954 BFGS: 325 10:27:45 -879.631422 0.183125 BFGS: 326 10:27:45 -879.649280 0.179227 BFGS: 327 10:27:46 -879.666966 0.175299 BFGS: 328 10:27:46 -879.684472 0.171428 BFGS: 329 10:27:47 -879.701789 0.167489 BFGS: 330 10:27:47 -879.718899 0.163484 BFGS: 331 10:27:48 -879.735784 0.159417 BFGS: 332 10:27:48 -879.752429 0.155290 BFGS: 333 10:27:49 -879.768817 0.151104 BFGS: 334 10:27:49 -879.784934 0.146862 BFGS: 335 10:27:49 -879.800761 0.142567 BFGS: 336 10:27:50 -879.816286 0.138220 BFGS: 337 10:27:50 -879.831492 0.133823 BFGS: 338 10:27:51 -879.846361 0.129289 BFGS: 339 10:27:51 -879.860867 0.124698 BFGS: 340 10:27:52 -879.874997 0.120064 BFGS: 341 10:27:52 -879.888737 0.115391 BFGS: 342 10:27:53 -879.902085 0.110948 BFGS: 343 10:27:53 -879.915027 0.106441 BFGS: 344 10:27:54 -879.927551 0.101896 BFGS: 345 10:27:54 -879.939646 0.098830 BFGS: 346 10:27:54 -879.951301 0.095784 BFGS: 347 10:27:55 -879.962507 0.092680 BFGS: 348 10:27:55 -879.973247 0.089515 BFGS: 349 10:27:56 -879.983511 0.086295 BFGS: 350 10:27:56 -879.993279 0.083010 BFGS: 351 10:27:57 -880.002542 0.079655 BFGS: 352 10:27:57 -880.011291 0.076223 BFGS: 353 10:27:57 -880.019519 0.072709 BFGS: 354 10:27:58 -880.027215 0.069105 BFGS: 355 10:27:58 -880.034372 0.065405 BFGS: 356 10:27:59 -880.040981 0.061602 BFGS: 357 10:27:59 -880.047034 0.057685 BFGS: 358 10:28:00 -880.052516 0.053651 BFGS: 359 10:28:00 -880.057409 0.049495 BFGS: 360 10:28:00 -880.061708 0.045205 BFGS: 361 10:28:01 -880.065413 0.040759 BFGS: 362 10:28:01 -880.068518 0.036131 BFGS: 363 10:28:02 -880.071029 0.031281 BFGS: 364 10:28:02 -880.072979 0.026172 BFGS: 365 10:28:03 -880.074368 0.020737 BFGS: 366 10:28:03 -880.075200 0.020023 BFGS: 367 10:28:03 -880.075504 0.021343 BFGS: 368 10:28:04 -880.075675 0.020544 BFGS: 369 10:28:04 -880.076253 0.014324 BFGS: 370 10:28:05 -880.076608 0.006985 BFGS: 371 10:28:05 -880.076744 0.003227 BFGS: 372 10:28:05 -880.076760 0.001990 BFGS: 373 10:28:06 -880.076763 0.001686 BFGS: 374 10:28:06 -880.076767 0.001494 BFGS: 375 10:28:07 -880.076771 0.001066 BFGS: 376 10:28:07 -880.076774 0.000756 BFGS: 377 10:28:07 -880.076775 0.000570 BFGS: 378 10:28:08 -880.076775 0.000485 BFGS: 379 10:28:08 -880.076775 0.000429 BFGS: 380 10:28:09 -880.076775 0.000398 BFGS: 381 10:28:09 -880.076775 0.000376 BFGS: 382 10:28:09 -880.076775 0.000333 BFGS: 383 10:28:10 -880.076776 0.000233 BFGS: 384 10:28:10 -880.076776 0.000093 BFGS: 385 10:28:11 -880.076776 0.000044 BFGS: 386 10:28:11 -880.076776 0.000011 BFGS: 387 10:28:12 -880.076776 0.000001 BFGS: 388 10:28:12 -880.076776 0.000000 BFGS: 389 10:28:12 -880.076776 0.000000 Minimization converged after 389 steps. Maximum force component: 7.728539854144146e-09 eV/Angstrom Maximum stress component: 7.592675135346047e-11 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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 2.40303632e-31 0.00000000e+00] [1.00000000e+00 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.37404794e-01 0.00000000e+00 2.50000000e-01] [9.53630363e-17 2.37404794e-01 2.50000000e-01] [7.62595206e-01 7.62595206e-01 2.50000000e-01] [9.04071460e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.70738127e-01 5.83333333e-01] [4.29261873e-01 9.59285397e-02 5.83333333e-01] [5.70738127e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.04071460e-01 9.16666667e-01] [9.59285397e-02 4.29261873e-01 9.16666667e-01] [7.62595206e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.62595206e-01 7.50000000e-01] [2.37404794e-01 2.37404794e-01 7.50000000e-01] [4.29261873e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 9.59285397e-02 8.33333333e-02] [9.04071460e-01 5.70738127e-01 8.33333333e-02] [9.59285397e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.29261873e-01 4.16666667e-01] [5.70738127e-01 9.04071460e-01 4.16666667e-01] [5.53603911e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.53603911e-01 2.50000000e-01] [4.46396089e-01 4.46396089e-01 2.50000000e-01] [2.20270578e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.86937244e-01 5.83333333e-01] [1.13062756e-01 7.79729422e-01 5.83333333e-01] [8.86937244e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.20270578e-01 9.16666667e-01] [7.79729422e-01 1.13062756e-01 9.16666667e-01] [4.46396089e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 4.46396089e-01 7.50000000e-01] [5.53603911e-01 5.53603911e-01 7.50000000e-01] [1.13062756e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.79729422e-01 8.33333333e-02] [2.20270578e-01 8.86937244e-01 8.33333333e-02] [7.79729422e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 1.13062756e-01 4.16666667e-01] [8.86937244e-01 2.20270578e-01 4.16666667e-01] [7.14560327e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 7.14560327e-01 2.50000000e-01] [2.85439673e-01 2.85439673e-01 2.50000000e-01] [3.81226993e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 4.78936599e-02 5.83333333e-01] [9.52106340e-01 6.18773007e-01 5.83333333e-01] [4.78936599e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.81226993e-01 9.16666667e-01] [6.18773007e-01 9.52106340e-01 9.16666667e-01] [2.85439673e-01 1.00000000e+00 7.50000000e-01] [2.38407591e-17 2.85439673e-01 7.50000000e-01] [7.14560327e-01 7.14560327e-01 7.50000000e-01] [9.52106340e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.18773007e-01 8.33333333e-02] [3.81226993e-01 4.78936599e-02 8.33333333e-02] [6.18773007e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.52106340e-01 4.16666667e-01] [4.78936599e-02 3.81226993e-01 4.16666667e-01] [2.45372330e-01 3.48637414e-01 4.19950842e-01] [6.51362586e-01 8.96734917e-01 4.19950842e-01] [1.03265083e-01 7.54627670e-01 4.19950842e-01] [3.48637414e-01 2.45372330e-01 8.00491578e-02] [8.96734917e-01 6.51362586e-01 8.00491578e-02] [7.54627670e-01 1.03265083e-01 8.00491578e-02] [9.12038997e-01 6.81970747e-01 7.53284176e-01] [3.18029253e-01 2.30068250e-01 7.53284176e-01] [7.69931750e-01 8.79610030e-02 7.53284176e-01] [1.53040803e-02 5.78705664e-01 4.13382491e-01] [5.63401583e-01 9.84695920e-01 4.13382491e-01] [4.21294336e-01 4.36598417e-01 4.13382491e-01] [5.78705664e-01 1.53040803e-02 8.66175089e-02] [9.84695920e-01 5.63401583e-01 8.66175089e-02] [4.36598417e-01 4.21294336e-01 8.66175089e-02] [6.81970747e-01 9.12038997e-01 7.46715824e-01] [2.30068250e-01 3.18029253e-01 7.46715824e-01] [8.79610030e-02 7.69931750e-01 7.46715824e-01] [7.54627670e-01 6.51362586e-01 5.80049158e-01] [3.48637414e-01 1.03265083e-01 5.80049158e-01] [8.96734917e-01 2.45372330e-01 5.80049158e-01] [6.51362586e-01 7.54627670e-01 9.19950842e-01] [1.03265083e-01 3.48637414e-01 9.19950842e-01] [2.45372330e-01 8.96734917e-01 9.19950842e-01] [4.21294336e-01 9.84695920e-01 9.13382491e-01] [1.53040803e-02 4.36598417e-01 9.13382491e-01] [5.63401583e-01 5.78705664e-01 9.13382491e-01] [3.18029253e-01 8.79610030e-02 2.53284176e-01] [7.69931750e-01 6.81970747e-01 2.53284176e-01] [9.12038997e-01 2.30068250e-01 2.53284176e-01] [8.79610030e-02 3.18029253e-01 2.46715824e-01] [6.81970747e-01 7.69931750e-01 2.46715824e-01] [2.30068250e-01 9.12038997e-01 2.46715824e-01] [9.84695920e-01 4.21294336e-01 5.86617509e-01] [4.36598417e-01 1.53040803e-02 5.86617509e-01] [5.78705664e-01 5.63401583e-01 5.86617509e-01]] cellpar = Cell([[18.627310000280875, 7.848356260446808e-17, 1.8764709595482364e-16], [-9.31365500014044, 16.131723664411012, 4.166697699399264e-16], [1.8797755364108154e-15, 3.398970048541575e-15, 9.32317455450639]]) forces = [[-1.95924755e-29 1.10914522e-45 3.26875019e-30] [ 9.79623775e-30 -1.13117210e-29 1.30750007e-29] [-4.08176573e-30 1.13117210e-29 1.63437509e-29] [-9.79623775e-30 1.69675815e-29 -3.26875019e-30] [ 8.16353146e-30 -2.82793025e-30 -6.53750037e-30] [-1.06125909e-29 -1.27256861e-29 1.38921883e-29] [ 2.12251818e-29 1.28112470e-45 3.26875019e-30] [ 2.85723601e-30 -2.96719987e-45 -8.17187547e-30] [-2.61233007e-29 1.13117210e-29 -9.80625056e-30] [ 9.79623775e-30 -1.69675815e-29 -3.26875019e-30] [-8.16353146e-30 2.82793025e-30 1.30750007e-29] [ 1.30616503e-29 -5.65586050e-30 -1.30750007e-29] [-1.95924755e-29 1.10914522e-45 3.26875019e-30] [ 9.79623775e-30 -1.13117210e-29 1.30750007e-29] [-6.53082517e-30 1.13117210e-29 1.63437509e-29] [-9.79623775e-30 1.69675815e-29 -3.26875019e-30] [ 8.16353146e-30 -2.82793025e-30 -6.53750037e-30] [-9.79623775e-30 -1.13117210e-29 1.47093758e-29] [ 7.72853985e-09 3.25631206e-26 7.78538402e-26] [-3.86426993e-09 6.69311185e-09 1.72877830e-25] [-3.86426993e-09 -6.69311185e-09 -2.50736573e-25] [ 7.72853985e-09 3.25574647e-26 7.78571089e-26] [-3.86426993e-09 6.69311185e-09 1.72876195e-25] [-3.86426993e-09 -6.69311185e-09 -2.50741833e-25] [ 7.72853985e-09 3.25631206e-26 7.78554745e-26] [-3.86426993e-09 6.69311185e-09 1.72878034e-25] [-3.86426993e-09 -6.69311185e-09 -2.50734121e-25] [-7.72853985e-09 -3.25518089e-26 -7.78569046e-26] [ 3.86426993e-09 -6.69311185e-09 -1.72877881e-25] [ 3.86426993e-09 6.69311185e-09 2.50734938e-25] [-7.72853985e-09 -3.26083675e-26 -7.78538402e-26] [ 3.86426993e-09 -6.69311185e-09 -1.72874561e-25] [ 3.86426993e-09 6.69311185e-09 2.50731670e-25] [-7.72853985e-09 -3.25518089e-26 -7.78543509e-26] [ 3.86426993e-09 -6.69311185e-09 -1.72879464e-25] [ 3.86426993e-09 6.69311185e-09 2.50734121e-25] [ 2.11336111e-09 8.89021147e-27 2.12764227e-26] [-1.05668055e-09 1.83022441e-09 4.72536484e-26] [-1.05668055e-09 -1.83022441e-09 -6.85627587e-26] [ 2.11336111e-09 8.92697456e-27 2.12306602e-26] [-1.05668055e-09 1.83022441e-09 4.72340359e-26] [-1.05668055e-09 -1.83022441e-09 -6.84548899e-26] [ 2.11336111e-09 8.89021147e-27 2.12829602e-26] [-1.05668055e-09 1.83022441e-09 4.72601859e-26] [-1.05668055e-09 -1.83022441e-09 -6.85823712e-26] [-2.11336111e-09 -8.89586733e-27 -2.12322946e-26] [ 1.05668055e-09 -1.83022441e-09 -4.72274984e-26] [ 1.05668055e-09 1.83022441e-09 6.85791024e-26] [-2.11336111e-09 -8.89869526e-27 -2.12227948e-26] [ 1.05668055e-09 -1.83022441e-09 -4.72552828e-26] [ 1.05668055e-09 1.83022441e-09 6.84450837e-26] [-2.11336111e-09 -8.89516035e-27 -2.12094134e-26] [ 1.05668055e-09 -1.83022441e-09 -4.72242297e-26] [ 1.05668055e-09 1.83022441e-09 6.84908462e-26] [-5.05602747e-10 -2.13028638e-27 -5.09607997e-27] [ 2.52801374e-10 -4.37864823e-10 -1.13092964e-26] [ 2.52801374e-10 4.37864823e-10 1.64087472e-26] [-5.05602747e-10 -2.13028638e-27 -5.09454775e-27] [ 2.52801374e-10 -4.37864823e-10 -1.13119522e-26] [ 2.52801374e-10 4.37864823e-10 1.64013926e-26] [-5.05602747e-10 -2.13170035e-27 -5.09413915e-27] [ 2.52801374e-10 -4.37864823e-10 -1.13092964e-26] [ 2.52801374e-10 4.37864823e-10 1.64078279e-26] [ 5.05602747e-10 2.13311431e-27 5.09605444e-27] [-2.52801374e-10 4.37864823e-10 1.13097050e-26] [-2.52801374e-10 -4.37864823e-10 -1.64054785e-26] [ 5.05602747e-10 2.12887242e-27 5.09413915e-27] [-2.52801374e-10 4.37864823e-10 1.13138292e-26] [-2.52801374e-10 -4.37864823e-10 -1.64018011e-26] [ 5.05602747e-10 2.13311431e-27 5.09647261e-27] [-2.52801374e-10 4.37864823e-10 1.13103179e-26] [-2.52801374e-10 -4.37864823e-10 -1.64050699e-26] [-3.18183447e-09 1.76777464e-09 1.08537091e-09] [ 5.99794858e-11 -3.63943680e-09 1.08537091e-09] [ 3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [ 5.99794858e-11 3.63943680e-09 -1.08537091e-09] [-3.18183447e-09 1.76777464e-09 1.08537091e-09] [ 5.99794858e-11 -3.63943680e-09 1.08537091e-09] [ 3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [ 5.99794858e-11 3.63943680e-09 -1.08537091e-09] [-3.18183447e-09 1.76777464e-09 1.08537091e-09] [ 5.99794858e-11 -3.63943680e-09 1.08537091e-09] [ 3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [ 5.99794858e-11 3.63943680e-09 -1.08537091e-09] [ 3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [-5.99794858e-11 3.63943680e-09 -1.08537091e-09] [-3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.18183447e-09 1.76777464e-09 1.08537091e-09] [-5.99794858e-11 -3.63943680e-09 1.08537091e-09] [ 3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [-5.99794858e-11 3.63943680e-09 -1.08537091e-09] [-3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.18183447e-09 1.76777464e-09 1.08537091e-09] [-5.99794858e-11 -3.63943680e-09 1.08537091e-09] [ 3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [-5.99794858e-11 3.63943680e-09 -1.08537091e-09] [-3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.18183447e-09 1.76777464e-09 1.08537091e-09] [-5.99794858e-11 -3.63943680e-09 1.08537091e-09]] stress = [ 6.17735876e-11 6.17735876e-11 7.59267514e-11 -3.70422035e-27 -5.86927617e-27 1.13177440e-27] energy per atom = -8.148859033908279 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0