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 14:40:17 -864.007703 2.517174 BFGS: 1 14:40:19 -866.833027 1.114503 BFGS: 2 14:40:20 -867.563613 1.133370 BFGS: 3 14:40:21 -867.881899 1.204712 BFGS: 4 14:40:21 -868.255587 1.228230 BFGS: 5 14:40:22 -868.500287 1.206035 BFGS: 6 14:40:22 -868.670123 1.164364 BFGS: 7 14:40:23 -868.801367 1.113549 BFGS: 8 14:40:23 -868.910894 1.058359 BFGS: 9 14:40:23 -869.004643 1.001618 BFGS: 10 14:40:23 -869.086145 0.945924 BFGS: 11 14:40:23 -869.157903 0.893260 BFGS: 12 14:40:24 -869.222793 0.845539 BFGS: 13 14:40:24 -869.283761 0.804061 BFGS: 14 14:40:24 -869.343125 0.768872 BFGS: 15 14:40:25 -869.402327 0.739263 BFGS: 16 14:40:25 -869.462088 0.714255 BFGS: 17 14:40:26 -869.522701 0.692805 BFGS: 18 14:40:26 -869.584239 0.674028 BFGS: 19 14:40:27 -869.646717 0.657659 BFGS: 20 14:40:27 -869.710055 0.643257 BFGS: 21 14:40:28 -869.774181 0.630468 BFGS: 22 14:40:29 -869.839006 0.619041 BFGS: 23 14:40:30 -869.904448 0.608830 BFGS: 24 14:40:30 -869.970421 0.599598 BFGS: 25 14:40:30 -870.036863 0.591197 BFGS: 26 14:40:31 -870.103708 0.583430 BFGS: 27 14:40:31 -870.170944 0.576318 BFGS: 28 14:40:32 -870.238505 0.569790 BFGS: 29 14:40:32 -870.306338 0.563786 BFGS: 30 14:40:32 -870.374421 0.558276 BFGS: 31 14:40:33 -870.442710 0.553207 BFGS: 32 14:40:33 -870.511168 0.551110 BFGS: 33 14:40:34 -870.579767 0.560282 BFGS: 34 14:40:35 -870.648490 0.568741 BFGS: 35 14:40:35 -870.717351 0.576527 BFGS: 36 14:40:36 -870.786302 0.583698 BFGS: 37 14:40:36 -870.855311 0.590299 BFGS: 38 14:40:38 -870.924342 0.596370 BFGS: 39 14:40:38 -870.993397 0.601957 BFGS: 40 14:40:39 -871.062449 0.607081 BFGS: 41 14:40:39 -871.131476 0.611763 BFGS: 42 14:40:40 -871.200461 0.616023 BFGS: 43 14:40:40 -871.269388 0.619884 BFGS: 44 14:40:41 -871.338241 0.623372 BFGS: 45 14:40:41 -871.407005 0.626601 BFGS: 46 14:40:42 -871.475708 0.629470 BFGS: 47 14:40:42 -871.544318 0.632005 BFGS: 48 14:40:42 -871.612813 0.634225 BFGS: 49 14:40:43 -871.681173 0.636144 BFGS: 50 14:40:43 -871.749366 0.637786 BFGS: 51 14:40:44 -871.817382 0.639159 BFGS: 52 14:40:44 -871.885215 0.640220 BFGS: 53 14:40:44 -871.952846 0.641012 BFGS: 54 14:40:45 -872.020265 0.641567 BFGS: 55 14:40:46 -872.087464 0.641893 BFGS: 56 14:40:46 -872.154438 0.642002 BFGS: 57 14:40:46 -872.221194 0.641904 BFGS: 58 14:40:47 -872.287734 0.641614 BFGS: 59 14:40:47 -872.354044 0.641138 BFGS: 60 14:40:48 -872.420109 0.640482 BFGS: 61 14:40:48 -872.485920 0.639655 BFGS: 62 14:40:49 -872.551487 0.638673 BFGS: 63 14:40:49 -872.616804 0.637553 BFGS: 64 14:40:49 -872.681858 0.636295 BFGS: 65 14:40:50 -872.746637 0.634902 BFGS: 66 14:40:50 -872.811134 0.633380 BFGS: 67 14:40:51 -872.875338 0.631682 BFGS: 68 14:40:51 -872.939251 0.629795 BFGS: 69 14:40:52 -873.002885 0.627792 BFGS: 70 14:40:52 -873.066217 0.625678 BFGS: 71 14:40:53 -873.129234 0.623457 BFGS: 72 14:40:53 -873.191924 0.621131 BFGS: 73 14:40:53 -873.254279 0.618705 BFGS: 74 14:40:54 -873.316292 0.616182 BFGS: 75 14:40:54 -873.377956 0.613566 BFGS: 76 14:40:54 -873.439266 0.610860 BFGS: 77 14:40:55 -873.500216 0.608069 BFGS: 78 14:40:55 -873.560798 0.605200 BFGS: 79 14:40:55 -873.621017 0.602255 BFGS: 80 14:40:55 -873.680867 0.599232 BFGS: 81 14:40:56 -873.740340 0.596129 BFGS: 82 14:40:56 -873.799431 0.592948 BFGS: 83 14:40:57 -873.858136 0.589690 BFGS: 84 14:40:57 -873.916451 0.586360 BFGS: 85 14:40:57 -873.974371 0.582961 BFGS: 86 14:40:58 -874.031888 0.579404 BFGS: 87 14:40:58 -874.089001 0.575710 BFGS: 88 14:40:58 -874.145718 0.571957 BFGS: 89 14:40:59 -874.202020 0.568185 BFGS: 90 14:40:59 -874.257886 0.564347 BFGS: 91 14:40:59 -874.313322 0.560446 BFGS: 92 14:41:00 -874.368327 0.556483 BFGS: 93 14:41:00 -874.422893 0.552463 BFGS: 94 14:41:01 -874.477028 0.548381 BFGS: 95 14:41:01 -874.530728 0.544221 BFGS: 96 14:41:01 -874.583982 0.539996 BFGS: 97 14:41:02 -874.636785 0.535702 BFGS: 98 14:41:02 -874.689113 0.531250 BFGS: 99 14:41:02 -874.740996 0.526689 BFGS: 100 14:41:03 -874.792419 0.522048 BFGS: 101 14:41:03 -874.843371 0.517341 BFGS: 102 14:41:03 -874.893841 0.512573 BFGS: 103 14:41:03 -874.943823 0.507750 BFGS: 104 14:41:04 -874.993313 0.502873 BFGS: 105 14:41:04 -875.042305 0.497946 BFGS: 106 14:41:04 -875.090797 0.492970 BFGS: 107 14:41:05 -875.138785 0.487948 BFGS: 108 14:41:05 -875.186261 0.483018 BFGS: 109 14:41:05 -875.233264 0.478633 BFGS: 110 14:41:06 -875.279786 0.477388 BFGS: 111 14:41:06 -875.325814 0.476144 BFGS: 112 14:41:06 -875.371340 0.474921 BFGS: 113 14:41:07 -875.416351 0.473740 BFGS: 114 14:41:07 -875.460815 0.472543 BFGS: 115 14:41:07 -875.504743 0.471341 BFGS: 116 14:41:08 -875.548139 0.470133 BFGS: 117 14:41:08 -875.591007 0.468918 BFGS: 118 14:41:08 -875.633350 0.467697 BFGS: 119 14:41:09 -875.675169 0.466543 BFGS: 120 14:41:09 -875.716469 0.465547 BFGS: 121 14:41:10 -875.757243 0.464537 BFGS: 122 14:41:10 -875.797495 0.463513 BFGS: 123 14:41:11 -875.837227 0.462477 BFGS: 124 14:41:11 -875.876443 0.461428 BFGS: 125 14:41:12 -875.915155 0.460781 BFGS: 126 14:41:12 -875.953353 0.460344 BFGS: 127 14:41:12 -875.991034 0.459724 BFGS: 128 14:41:13 -876.028206 0.458903 BFGS: 129 14:41:13 -876.064883 0.458095 BFGS: 130 14:41:14 -876.101069 0.457277 BFGS: 131 14:41:14 -876.136768 0.456445 BFGS: 132 14:41:14 -876.171988 0.455595 BFGS: 133 14:41:15 -876.206730 0.454723 BFGS: 134 14:41:15 -876.241001 0.453831 BFGS: 135 14:41:15 -876.274812 0.452921 BFGS: 136 14:41:16 -876.308160 0.451995 BFGS: 137 14:41:16 -876.341045 0.451056 BFGS: 138 14:41:16 -876.373466 0.450103 BFGS: 139 14:41:17 -876.405423 0.449137 BFGS: 140 14:41:17 -876.436912 0.448006 BFGS: 141 14:41:17 -876.467943 0.446756 BFGS: 142 14:41:18 -876.498524 0.445475 BFGS: 143 14:41:18 -876.528649 0.444181 BFGS: 144 14:41:18 -876.558316 0.442878 BFGS: 145 14:41:19 -876.587518 0.441470 BFGS: 146 14:41:19 -876.616250 0.440010 BFGS: 147 14:41:20 -876.644514 0.438537 BFGS: 148 14:41:20 -876.672312 0.437076 BFGS: 149 14:41:21 -876.699655 0.435614 BFGS: 150 14:41:21 -876.726546 0.434145 BFGS: 151 14:41:22 -876.752984 0.432669 BFGS: 152 14:41:22 -876.778969 0.431185 BFGS: 153 14:41:23 -876.804500 0.429668 BFGS: 154 14:41:23 -876.829575 0.428090 BFGS: 155 14:41:24 -876.854196 0.426489 BFGS: 156 14:41:24 -876.878366 0.424877 BFGS: 157 14:41:25 -876.902088 0.423146 BFGS: 158 14:41:25 -876.925347 0.420929 BFGS: 159 14:41:25 -876.948162 0.418721 BFGS: 160 14:41:26 -876.970526 0.416526 BFGS: 161 14:41:26 -876.992440 0.414327 BFGS: 162 14:41:27 -877.013904 0.412127 BFGS: 163 14:41:27 -877.034920 0.409926 BFGS: 164 14:41:28 -877.055490 0.407723 BFGS: 165 14:41:28 -877.075617 0.405518 BFGS: 166 14:41:29 -877.095305 0.403309 BFGS: 167 14:41:29 -877.114558 0.401096 BFGS: 168 14:41:30 -877.133380 0.398879 BFGS: 169 14:41:30 -877.151776 0.396658 BFGS: 170 14:41:31 -877.169759 0.394726 BFGS: 171 14:41:32 -877.187329 0.392795 BFGS: 172 14:41:32 -877.204494 0.390852 BFGS: 173 14:41:32 -877.221260 0.388897 BFGS: 174 14:41:33 -877.237635 0.386930 BFGS: 175 14:41:33 -877.253627 0.384935 BFGS: 176 14:41:34 -877.269235 0.382830 BFGS: 177 14:41:34 -877.284466 0.380781 BFGS: 178 14:41:34 -877.299333 0.378777 BFGS: 179 14:41:35 -877.313844 0.376757 BFGS: 180 14:41:35 -877.328006 0.374713 BFGS: 181 14:41:36 -877.341829 0.372649 BFGS: 182 14:41:36 -877.355323 0.370573 BFGS: 183 14:41:36 -877.368499 0.368487 BFGS: 184 14:41:37 -877.381366 0.366391 BFGS: 185 14:41:37 -877.393934 0.364285 BFGS: 186 14:41:38 -877.406215 0.362173 BFGS: 187 14:41:38 -877.418216 0.359981 BFGS: 188 14:41:39 -877.429927 0.357794 BFGS: 189 14:41:39 -877.441366 0.355604 BFGS: 190 14:41:40 -877.452546 0.353281 BFGS: 191 14:41:40 -877.463478 0.350834 BFGS: 192 14:41:41 -877.474180 0.348359 BFGS: 193 14:41:41 -877.484668 0.345885 BFGS: 194 14:41:41 -877.494958 0.343410 BFGS: 195 14:41:42 -877.505066 0.340932 BFGS: 196 14:41:42 -877.515008 0.338452 BFGS: 197 14:41:43 -877.524801 0.335969 BFGS: 198 14:41:43 -877.534461 0.333484 BFGS: 199 14:41:43 -877.544006 0.331653 BFGS: 200 14:41:44 -877.553453 0.334533 BFGS: 201 14:41:44 -877.562819 0.337338 BFGS: 202 14:41:44 -877.572121 0.340067 BFGS: 203 14:41:44 -877.581376 0.342718 BFGS: 204 14:41:45 -877.590602 0.345290 BFGS: 205 14:41:45 -877.599816 0.347780 BFGS: 206 14:41:45 -877.609034 0.350189 BFGS: 207 14:41:45 -877.618273 0.352529 BFGS: 208 14:41:46 -877.627550 0.354805 BFGS: 209 14:41:46 -877.636882 0.356995 BFGS: 210 14:41:46 -877.646284 0.359094 BFGS: 211 14:41:46 -877.655771 0.361102 BFGS: 212 14:41:46 -877.665355 0.363018 BFGS: 213 14:41:47 -877.675051 0.364841 BFGS: 214 14:41:47 -877.684871 0.366571 BFGS: 215 14:41:47 -877.694826 0.368208 BFGS: 216 14:41:47 -877.704927 0.369751 BFGS: 217 14:41:48 -877.715185 0.371200 BFGS: 218 14:41:48 -877.725609 0.372557 BFGS: 219 14:41:48 -877.736208 0.373820 BFGS: 220 14:41:49 -877.746989 0.374990 BFGS: 221 14:41:49 -877.757960 0.376068 BFGS: 222 14:41:49 -877.769128 0.377054 BFGS: 223 14:41:50 -877.780498 0.377949 BFGS: 224 14:41:50 -877.792074 0.378753 BFGS: 225 14:41:50 -877.803863 0.379467 BFGS: 226 14:41:51 -877.815867 0.380092 BFGS: 227 14:41:51 -877.828090 0.380628 BFGS: 228 14:41:51 -877.840535 0.381076 BFGS: 229 14:41:52 -877.853203 0.381437 BFGS: 230 14:41:52 -877.866096 0.381712 BFGS: 231 14:41:52 -877.879216 0.381903 BFGS: 232 14:41:52 -877.892563 0.382008 BFGS: 233 14:41:53 -877.906138 0.382031 BFGS: 234 14:41:53 -877.919941 0.381971 BFGS: 235 14:41:53 -877.933971 0.381829 BFGS: 236 14:41:53 -877.948231 0.381600 BFGS: 237 14:41:54 -877.962705 0.381295 BFGS: 238 14:41:54 -877.977388 0.380917 BFGS: 239 14:41:54 -877.992279 0.380470 BFGS: 240 14:41:55 -878.007376 0.379967 BFGS: 241 14:41:55 -878.022685 0.379407 BFGS: 242 14:41:56 -878.038183 0.378789 BFGS: 243 14:41:56 -878.053870 0.378127 BFGS: 244 14:41:56 -878.069747 0.377429 BFGS: 245 14:41:57 -878.085820 0.376672 BFGS: 246 14:41:57 -878.102086 0.375899 BFGS: 247 14:41:58 -878.118544 0.375083 BFGS: 248 14:41:58 -878.135191 0.374202 BFGS: 249 14:41:58 -878.152024 0.373260 BFGS: 250 14:41:59 -878.169040 0.372258 BFGS: 251 14:41:59 -878.186237 0.371198 BFGS: 252 14:41:59 -878.203609 0.370080 BFGS: 253 14:41:59 -878.221154 0.368905 BFGS: 254 14:42:00 -878.238868 0.367674 BFGS: 255 14:42:00 -878.256746 0.366387 BFGS: 256 14:42:00 -878.274786 0.365045 BFGS: 257 14:42:01 -878.292983 0.363648 BFGS: 258 14:42:01 -878.311332 0.362198 BFGS: 259 14:42:01 -878.329830 0.360694 BFGS: 260 14:42:02 -878.348472 0.359138 BFGS: 261 14:42:02 -878.367253 0.357530 BFGS: 262 14:42:02 -878.386170 0.355871 BFGS: 263 14:42:02 -878.405217 0.354161 BFGS: 264 14:42:03 -878.424390 0.352401 BFGS: 265 14:42:03 -878.443684 0.350591 BFGS: 266 14:42:03 -878.463094 0.348733 BFGS: 267 14:42:04 -878.482615 0.346826 BFGS: 268 14:42:04 -878.502242 0.344872 BFGS: 269 14:42:04 -878.521970 0.342871 BFGS: 270 14:42:04 -878.541794 0.340823 BFGS: 271 14:42:05 -878.561708 0.338730 BFGS: 272 14:42:05 -878.581708 0.336591 BFGS: 273 14:42:05 -878.601788 0.334408 BFGS: 274 14:42:05 -878.621942 0.332180 BFGS: 275 14:42:05 -878.642165 0.329910 BFGS: 276 14:42:06 -878.662451 0.327596 BFGS: 277 14:42:06 -878.682794 0.325240 BFGS: 278 14:42:06 -878.703190 0.322843 BFGS: 279 14:42:06 -878.723632 0.320405 BFGS: 280 14:42:06 -878.744114 0.317926 BFGS: 281 14:42:06 -878.764631 0.315407 BFGS: 282 14:42:07 -878.785176 0.312849 BFGS: 283 14:42:07 -878.805744 0.310252 BFGS: 284 14:42:07 -878.826328 0.307618 BFGS: 285 14:42:07 -878.846923 0.304945 BFGS: 286 14:42:08 -878.867522 0.302236 BFGS: 287 14:42:08 -878.888120 0.299491 BFGS: 288 14:42:08 -878.908710 0.296710 BFGS: 289 14:42:08 -878.929286 0.293894 BFGS: 290 14:42:09 -878.949842 0.291044 BFGS: 291 14:42:09 -878.970371 0.288160 BFGS: 292 14:42:09 -878.990868 0.285315 BFGS: 293 14:42:09 -879.011341 0.282543 BFGS: 294 14:42:09 -879.031788 0.279749 BFGS: 295 14:42:09 -879.052201 0.276949 BFGS: 296 14:42:10 -879.072575 0.274155 BFGS: 297 14:42:10 -879.092911 0.271321 BFGS: 298 14:42:10 -879.113198 0.268450 BFGS: 299 14:42:11 -879.133431 0.265571 BFGS: 300 14:42:11 -879.153608 0.262765 BFGS: 301 14:42:11 -879.173730 0.259923 BFGS: 302 14:42:11 -879.193789 0.257048 BFGS: 303 14:42:12 -879.213778 0.254141 BFGS: 304 14:42:12 -879.233690 0.251203 BFGS: 305 14:42:12 -879.253517 0.248236 BFGS: 306 14:42:12 -879.273253 0.245246 BFGS: 307 14:42:13 -879.292895 0.242240 BFGS: 308 14:42:13 -879.312452 0.239196 BFGS: 309 14:42:13 -879.331918 0.236138 BFGS: 310 14:42:13 -879.351292 0.233186 BFGS: 311 14:42:14 -879.370583 0.230212 BFGS: 312 14:42:14 -879.389780 0.227205 BFGS: 313 14:42:14 -879.408873 0.224169 BFGS: 314 14:42:15 -879.427857 0.221121 BFGS: 315 14:42:15 -879.446774 0.218006 BFGS: 316 14:42:15 -879.465609 0.214838 BFGS: 317 14:42:15 -879.484349 0.211617 BFGS: 318 14:42:15 -879.502979 0.208345 BFGS: 319 14:42:16 -879.521577 0.204978 BFGS: 320 14:42:16 -879.540120 0.201530 BFGS: 321 14:42:16 -879.558592 0.198001 BFGS: 322 14:42:16 -879.576975 0.194394 BFGS: 323 14:42:16 -879.595252 0.190711 BFGS: 324 14:42:16 -879.613407 0.186954 BFGS: 325 14:42:17 -879.631422 0.183125 BFGS: 326 14:42:17 -879.649280 0.179227 BFGS: 327 14:42:17 -879.666966 0.175299 BFGS: 328 14:42:17 -879.684472 0.171428 BFGS: 329 14:42:17 -879.701789 0.167489 BFGS: 330 14:42:18 -879.718899 0.163484 BFGS: 331 14:42:18 -879.735784 0.159417 BFGS: 332 14:42:18 -879.752429 0.155290 BFGS: 333 14:42:18 -879.768817 0.151104 BFGS: 334 14:42:18 -879.784934 0.146862 BFGS: 335 14:42:19 -879.800761 0.142567 BFGS: 336 14:42:19 -879.816286 0.138220 BFGS: 337 14:42:19 -879.831492 0.133823 BFGS: 338 14:42:19 -879.846361 0.129289 BFGS: 339 14:42:19 -879.860867 0.124698 BFGS: 340 14:42:19 -879.874997 0.120064 BFGS: 341 14:42:19 -879.888737 0.115391 BFGS: 342 14:42:20 -879.902085 0.110948 BFGS: 343 14:42:20 -879.915027 0.106441 BFGS: 344 14:42:20 -879.927551 0.101896 BFGS: 345 14:42:20 -879.939646 0.098830 BFGS: 346 14:42:20 -879.951301 0.095784 BFGS: 347 14:42:20 -879.962507 0.092680 BFGS: 348 14:42:21 -879.973247 0.089515 BFGS: 349 14:42:21 -879.983511 0.086295 BFGS: 350 14:42:21 -879.993279 0.083010 BFGS: 351 14:42:21 -880.002542 0.079655 BFGS: 352 14:42:21 -880.011291 0.076223 BFGS: 353 14:42:21 -880.019519 0.072709 BFGS: 354 14:42:21 -880.027215 0.069105 BFGS: 355 14:42:22 -880.034372 0.065405 BFGS: 356 14:42:22 -880.040981 0.061602 BFGS: 357 14:42:22 -880.047034 0.057685 BFGS: 358 14:42:22 -880.052516 0.053651 BFGS: 359 14:42:22 -880.057409 0.049495 BFGS: 360 14:42:23 -880.061708 0.045205 BFGS: 361 14:42:23 -880.065413 0.040759 BFGS: 362 14:42:23 -880.068518 0.036131 BFGS: 363 14:42:23 -880.071029 0.031281 BFGS: 364 14:42:24 -880.072979 0.026172 BFGS: 365 14:42:24 -880.074368 0.020737 BFGS: 366 14:42:24 -880.075200 0.020023 BFGS: 367 14:42:24 -880.075504 0.021343 BFGS: 368 14:42:24 -880.075675 0.020544 BFGS: 369 14:42:24 -880.076253 0.014324 BFGS: 370 14:42:25 -880.076608 0.006985 BFGS: 371 14:42:25 -880.076744 0.003227 BFGS: 372 14:42:25 -880.076760 0.001990 BFGS: 373 14:42:25 -880.076763 0.001686 BFGS: 374 14:42:25 -880.076767 0.001494 BFGS: 375 14:42:26 -880.076771 0.001066 BFGS: 376 14:42:26 -880.076774 0.000756 BFGS: 377 14:42:26 -880.076775 0.000570 BFGS: 378 14:42:26 -880.076775 0.000485 BFGS: 379 14:42:26 -880.076775 0.000429 BFGS: 380 14:42:26 -880.076775 0.000398 BFGS: 381 14:42:27 -880.076775 0.000376 BFGS: 382 14:42:27 -880.076775 0.000333 BFGS: 383 14:42:27 -880.076776 0.000233 BFGS: 384 14:42:27 -880.076776 0.000093 BFGS: 385 14:42:27 -880.076776 0.000044 BFGS: 386 14:42:28 -880.076776 0.000011 BFGS: 387 14:42:28 -880.076776 0.000001 BFGS: 388 14:42:28 -880.076776 0.000000 BFGS: 389 14:42:28 -880.076776 0.000000 Minimization converged after 389 steps. Maximum force component: 7.728550902530824e-09 eV/Angstrom Maximum stress component: 7.592699262107256e-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 7.30652936e-32 0.00000000e+00] [1.43044554e-16 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [9.53630363e-17 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] [1.90726073e-16 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] [1.43044554e-16 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] [1.00000000e+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] [1.00131188e-15 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] [5.72178218e-16 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] [3.09929868e-16 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([[18.627310000280872, -2.1721626332092044e-17, 1.8764709595486663e-16], [-9.313655000140438, 16.13172366441102, 4.1666976993999344e-16], [1.8797755364108205e-15, 3.39897004854161e-15, 9.323174554506393]]) forces = [[ 3.00009781e-29 -1.06047384e-30 -8.17187547e-30] [ 9.79623775e-30 -2.26234420e-29 -6.17240754e-46] [-3.59195384e-29 8.48379076e-30 6.53750037e-30] [-8.16353146e-30 5.65586050e-30 6.53750037e-30] [-1.14289440e-29 -2.82793025e-30 -2.04623183e-46] [-2.00006521e-29 -2.12094769e-30 1.38921883e-29] [-2.69396538e-29 1.41396513e-30 -1.14406257e-29] [ 1.22452972e-29 -1.97955118e-29 -4.90312528e-30] [ 2.20415349e-29 1.13117210e-29 8.17187547e-30] [ 5.35731752e-30 -7.06982563e-30 -1.43007821e-30] [-7.34717831e-30 -1.41396513e-30 4.90312528e-30] [ 3.46950087e-29 -2.33304246e-29 -2.45156264e-30] [ 3.02050664e-29 -1.41396513e-30 -8.17187547e-30] [ 9.79623775e-30 -2.26234420e-29 -6.17240754e-46] [-3.59195384e-29 8.48379076e-30 6.53750037e-30] [-8.16353146e-30 5.65586050e-30 6.53750037e-30] [-1.14289440e-29 -2.82793025e-30 -2.04623183e-46] [-2.04088287e-29 -1.41396513e-30 1.30750007e-29] [ 7.72855090e-09 -9.01239604e-27 7.78555858e-26] [-3.86427545e-09 6.69312142e-09 1.72876442e-25] [-3.86427545e-09 -6.69312142e-09 -2.50733120e-25] [ 7.72855090e-09 -9.01239604e-27 7.78562115e-26] [-3.86427545e-09 6.69312142e-09 1.72878077e-25] [-3.86427545e-09 -6.69312142e-09 -2.50733663e-25] [ 7.72855090e-09 -9.01239604e-27 7.78557901e-26] [-3.86427545e-09 6.69312142e-09 1.72876442e-25] [-3.86427545e-09 -6.69312142e-09 -2.50734071e-25] [-7.72855090e-09 9.01805190e-27 -7.78553815e-26] [ 3.86427545e-09 -6.69312142e-09 -1.72879711e-25] [ 3.86427545e-09 6.69312142e-09 2.50730394e-25] [-7.72855090e-09 9.02936362e-27 -7.78543601e-26] [ 3.86427545e-09 -6.69312142e-09 -1.72877259e-25] [ 3.86427545e-09 6.69312142e-09 2.50735571e-25] [-7.72855090e-09 9.01805190e-27 -7.78545644e-26] [ 3.86427545e-09 -6.69312142e-09 -1.72879711e-25] [ 3.86427545e-09 6.69312142e-09 2.50730394e-25] [ 2.11337555e-09 -2.47434131e-27 2.13027183e-26] [-1.05668778e-09 1.83023692e-09 4.72997340e-26] [-1.05668778e-09 -1.83023692e-09 -6.85501523e-26] [ 2.11337555e-09 -2.46444355e-27 2.12634933e-26] [-1.05668778e-09 1.83023692e-09 4.72605090e-26] [-1.05668778e-09 -1.83023692e-09 -6.85599586e-26] [ 2.11337555e-09 -2.46302959e-27 2.13059870e-26] [-1.05668778e-09 1.83023692e-09 4.72997340e-26] [-1.05668778e-09 -1.83023692e-09 -6.85436148e-26] [-2.11337555e-09 2.47575527e-27 -2.12651276e-26] [ 1.05668778e-09 -1.83023692e-09 -4.72882934e-26] [ 1.05668778e-09 1.83023692e-09 6.85793668e-26] [-2.11337555e-09 2.47858320e-27 -2.12757511e-26] [ 1.05668778e-09 -1.83023692e-09 -4.72605090e-26] [ 1.05668778e-09 1.83023692e-09 6.85632273e-26] [-2.11337555e-09 2.46727148e-27 -2.12651276e-26] [ 1.05668778e-09 -1.83023692e-09 -4.72931965e-26] [ 1.05668778e-09 1.83023692e-09 6.85763023e-26] [-5.05610580e-10 5.89601187e-28 -5.09544384e-27] [ 2.52805290e-10 -4.37871606e-10 -1.13091013e-26] [ 2.52805290e-10 4.37871606e-10 1.64055283e-26] [-5.05610580e-10 5.88187222e-28 -5.09299228e-27] [ 2.52805290e-10 -4.37871606e-10 -1.13139661e-26] [ 2.52805290e-10 4.37871606e-10 1.64045068e-26] [-5.05610580e-10 5.89247695e-28 -5.09544384e-27] [ 2.52805290e-10 -4.37871606e-10 -1.13096759e-26] [ 2.52805290e-10 4.37871606e-10 1.64028724e-26] [ 5.05610580e-10 -5.89601187e-28 5.09299228e-27] [-2.52805290e-10 4.37871606e-10 1.13098802e-26] [-2.52805290e-10 -4.37871606e-10 -1.64020553e-26] [ 5.05610580e-10 -5.88894204e-28 5.09380946e-27] [-2.52805290e-10 4.37871606e-10 1.13090630e-26] [-2.52805290e-10 -4.37871606e-10 -1.64008295e-26] [ 5.05610580e-10 -5.89954678e-28 5.09299228e-27] [-2.52805290e-10 4.37871606e-10 1.13102888e-26] [-2.52805290e-10 -4.37871606e-10 -1.64021574e-26] [-3.18183797e-09 1.76777485e-09 1.08537312e-09] [ 5.99810573e-11 -3.63943994e-09 1.08537312e-09] [ 3.12185691e-09 1.87166509e-09 1.08537312e-09] [ 3.12185691e-09 -1.87166509e-09 -1.08537312e-09] [-3.18183797e-09 -1.76777485e-09 -1.08537312e-09] [ 5.99810573e-11 3.63943994e-09 -1.08537312e-09] [-3.18183797e-09 1.76777485e-09 1.08537312e-09] [ 5.99810573e-11 -3.63943994e-09 1.08537312e-09] [ 3.12185691e-09 1.87166509e-09 1.08537312e-09] [ 3.12185691e-09 -1.87166509e-09 -1.08537312e-09] [-3.18183797e-09 -1.76777485e-09 -1.08537312e-09] [ 5.99810573e-11 3.63943994e-09 -1.08537312e-09] [-3.18183797e-09 1.76777485e-09 1.08537312e-09] [ 5.99810573e-11 -3.63943994e-09 1.08537312e-09] [ 3.12185691e-09 1.87166509e-09 1.08537312e-09] [ 3.12185691e-09 -1.87166509e-09 -1.08537312e-09] [-3.18183797e-09 -1.76777485e-09 -1.08537312e-09] [ 5.99810573e-11 3.63943994e-09 -1.08537312e-09] [ 3.18183797e-09 -1.76777485e-09 -1.08537312e-09] [-5.99810573e-11 3.63943994e-09 -1.08537312e-09] [-3.12185691e-09 -1.87166509e-09 -1.08537312e-09] [-3.12185691e-09 1.87166509e-09 1.08537312e-09] [ 3.18183797e-09 1.76777485e-09 1.08537312e-09] [-5.99810573e-11 -3.63943994e-09 1.08537312e-09] [ 3.18183797e-09 -1.76777485e-09 -1.08537312e-09] [-5.99810573e-11 3.63943994e-09 -1.08537312e-09] [-3.12185691e-09 -1.87166509e-09 -1.08537312e-09] [-3.12185691e-09 1.87166509e-09 1.08537312e-09] [ 3.18183797e-09 1.76777485e-09 1.08537312e-09] [-5.99810573e-11 -3.63943994e-09 1.08537312e-09] [ 3.18183797e-09 -1.76777485e-09 -1.08537312e-09] [-5.99810573e-11 3.63943994e-09 -1.08537312e-09] [-3.12185691e-09 -1.87166509e-09 -1.08537312e-09] [-3.12185691e-09 1.87166509e-09 1.08537312e-09] [ 3.18183797e-09 1.76777485e-09 1.08537312e-09] [-5.99810573e-11 -3.63943994e-09 1.08537312e-09]] stress = [ 6.17738669e-11 6.17738669e-11 7.59269926e-11 -3.70426237e-27 -5.86931155e-27 2.02778246e-26] energy per atom = -8.148859033908268 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0