element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 09:23:19 -131.443538 1.734236 BFGS: 1 09:23:20 -133.778169 1.329990 BFGS: 2 09:23:21 -136.837176 0.854666 BFGS: 3 09:23:21 -137.481632 0.723795 BFGS: 4 09:23:21 -137.867922 0.653066 BFGS: 5 09:23:22 -138.943447 0.502401 BFGS: 6 09:23:22 -139.286221 0.588220 BFGS: 7 09:23:23 -139.489261 0.550158 BFGS: 8 09:23:23 -140.003590 0.512375 BFGS: 9 09:23:23 -140.248145 0.517015 BFGS: 10 09:23:23 -140.361339 0.540694 BFGS: 11 09:23:24 -140.403724 0.556510 BFGS: 12 09:23:24 -140.462926 0.570689 BFGS: 13 09:23:25 -140.520728 0.568711 BFGS: 14 09:23:25 -140.575959 0.555452 BFGS: 15 09:23:25 -140.624537 0.536627 BFGS: 16 09:23:25 -140.664329 0.517116 BFGS: 17 09:23:26 -140.698445 0.500034 BFGS: 18 09:23:26 -140.731096 0.486178 BFGS: 19 09:23:27 -140.764519 0.475028 BFGS: 20 09:23:27 -140.799381 0.465866 BFGS: 21 09:23:27 -140.835711 0.458137 BFGS: 22 09:23:28 -140.873343 0.451456 BFGS: 23 09:23:28 -140.912077 0.445558 BFGS: 24 09:23:28 -140.951728 0.440257 BFGS: 25 09:23:28 -140.992138 0.435421 BFGS: 26 09:23:28 -141.033177 0.430952 BFGS: 27 09:23:29 -141.074736 0.426778 BFGS: 28 09:23:29 -141.116729 0.422843 BFGS: 29 09:23:29 -141.159082 0.419105 BFGS: 30 09:23:29 -141.201738 0.415532 BFGS: 31 09:23:30 -141.244644 0.412096 BFGS: 32 09:23:30 -141.287760 0.408778 BFGS: 33 09:23:30 -141.331050 0.405566 BFGS: 34 09:23:30 -141.374483 0.402486 BFGS: 35 09:23:31 -141.418026 0.399482 BFGS: 36 09:23:31 -141.461658 0.396546 BFGS: 37 09:23:31 -141.505360 0.393669 BFGS: 38 09:23:31 -141.549113 0.390846 BFGS: 39 09:23:31 -141.592899 0.388071 BFGS: 40 09:23:31 -141.636702 0.385340 BFGS: 41 09:23:31 -141.680507 0.382649 BFGS: 42 09:23:31 -141.724300 0.379995 BFGS: 43 09:23:32 -141.768068 0.377375 BFGS: 44 09:23:32 -141.811798 0.374786 BFGS: 45 09:23:32 -141.855478 0.372227 BFGS: 46 09:23:32 -141.899096 0.369695 BFGS: 47 09:23:32 -141.942643 0.367190 BFGS: 48 09:23:32 -141.986107 0.364708 BFGS: 49 09:23:32 -142.029478 0.362249 BFGS: 50 09:23:32 -142.072748 0.359812 BFGS: 51 09:23:33 -142.115908 0.357395 BFGS: 52 09:23:33 -142.158948 0.354997 BFGS: 53 09:23:33 -142.201861 0.352618 BFGS: 54 09:23:33 -142.244639 0.350257 BFGS: 55 09:23:33 -142.287275 0.347912 BFGS: 56 09:23:33 -142.329761 0.345583 BFGS: 57 09:23:34 -142.372092 0.343269 BFGS: 58 09:23:34 -142.414260 0.340970 BFGS: 59 09:23:34 -142.456259 0.338685 BFGS: 60 09:23:34 -142.498085 0.336413 BFGS: 61 09:23:34 -142.539732 0.334155 BFGS: 62 09:23:34 -142.581194 0.331909 BFGS: 63 09:23:34 -142.622467 0.329675 BFGS: 64 09:23:34 -142.663546 0.327453 BFGS: 65 09:23:34 -142.704428 0.325242 BFGS: 66 09:23:35 -142.745109 0.323043 BFGS: 67 09:23:35 -142.785584 0.320854 BFGS: 68 09:23:35 -142.825851 0.318676 BFGS: 69 09:23:35 -142.865906 0.316508 BFGS: 70 09:23:35 -142.905747 0.314349 BFGS: 71 09:23:35 -142.945370 0.312201 BFGS: 72 09:23:35 -142.984774 0.310062 BFGS: 73 09:23:36 -143.023956 0.307933 BFGS: 74 09:23:36 -143.062914 0.305813 BFGS: 75 09:23:36 -143.101645 0.303701 BFGS: 76 09:23:36 -143.140150 0.301599 BFGS: 77 09:23:36 -143.178425 0.299505 BFGS: 78 09:23:36 -143.216470 0.297420 BFGS: 79 09:23:36 -143.254283 0.295344 BFGS: 80 09:23:36 -143.291863 0.293276 BFGS: 81 09:23:36 -143.329209 0.291216 BFGS: 82 09:23:36 -143.366321 0.289165 BFGS: 83 09:23:36 -143.403198 0.287121 BFGS: 84 09:23:36 -143.439839 0.285086 BFGS: 85 09:23:37 -143.476244 0.283059 BFGS: 86 09:23:37 -143.512412 0.281040 BFGS: 87 09:23:37 -143.548344 0.279029 BFGS: 88 09:23:37 -143.584039 0.277026 BFGS: 89 09:23:37 -143.619496 0.275031 BFGS: 90 09:23:37 -143.654717 0.273043 BFGS: 91 09:23:37 -143.689701 0.271064 BFGS: 92 09:23:37 -143.724449 0.269092 BFGS: 93 09:23:37 -143.758960 0.267128 BFGS: 94 09:23:37 -143.793235 0.265172 BFGS: 95 09:23:37 -143.827274 0.263224 BFGS: 96 09:23:37 -143.861079 0.261283 BFGS: 97 09:23:37 -143.894648 0.259350 BFGS: 98 09:23:37 -143.927984 0.257425 BFGS: 99 09:23:37 -143.961086 0.255508 BFGS: 100 09:23:37 -143.993955 0.253599 BFGS: 101 09:23:38 -144.026592 0.251697 BFGS: 102 09:23:38 -144.058998 0.249803 BFGS: 103 09:23:38 -144.091173 0.247917 BFGS: 104 09:23:38 -144.123119 0.246039 BFGS: 105 09:23:38 -144.154836 0.244186 BFGS: 106 09:23:38 -144.186313 0.242378 BFGS: 107 09:23:38 -144.217547 0.240591 BFGS: 108 09:23:38 -144.248549 0.238812 BFGS: 109 09:23:38 -144.279329 0.237041 BFGS: 110 09:23:38 -144.309889 0.235279 BFGS: 111 09:23:38 -144.340232 0.233524 BFGS: 112 09:23:38 -144.370359 0.231778 BFGS: 113 09:23:39 -144.400271 0.230039 BFGS: 114 09:23:39 -144.429970 0.228308 BFGS: 115 09:23:39 -144.459457 0.226585 BFGS: 116 09:23:39 -144.488734 0.224871 BFGS: 117 09:23:39 -144.517801 0.223164 BFGS: 118 09:23:39 -144.546660 0.221466 BFGS: 119 09:23:39 -144.575312 0.219775 BFGS: 120 09:23:39 -144.603759 0.218093 BFGS: 121 09:23:39 -144.632001 0.216419 BFGS: 122 09:23:40 -144.660041 0.214753 BFGS: 123 09:23:40 -144.687879 0.213095 BFGS: 124 09:23:40 -144.715516 0.211445 BFGS: 125 09:23:40 -144.742955 0.209804 BFGS: 126 09:23:40 -144.770196 0.208171 BFGS: 127 09:23:40 -144.797240 0.206546 BFGS: 128 09:23:40 -144.824089 0.204930 BFGS: 129 09:23:40 -144.850745 0.203322 BFGS: 130 09:23:40 -144.877208 0.201722 BFGS: 131 09:23:41 -144.903480 0.200130 BFGS: 132 09:23:41 -144.929563 0.198547 BFGS: 133 09:23:41 -144.955457 0.196973 BFGS: 134 09:23:41 -144.981164 0.195406 BFGS: 135 09:23:41 -145.006685 0.193849 BFGS: 136 09:23:41 -145.032021 0.192299 BFGS: 137 09:23:41 -145.057175 0.190759 BFGS: 138 09:23:41 -145.082146 0.189226 BFGS: 139 09:23:41 -145.106938 0.187703 BFGS: 140 09:23:41 -145.131550 0.186187 BFGS: 141 09:23:42 -145.155984 0.184681 BFGS: 142 09:23:42 -145.180242 0.183183 BFGS: 143 09:23:42 -145.204325 0.181693 BFGS: 144 09:23:42 -145.228234 0.180213 BFGS: 145 09:23:42 -145.251970 0.178740 BFGS: 146 09:23:42 -145.275536 0.177277 BFGS: 147 09:23:42 -145.298931 0.175822 BFGS: 148 09:23:42 -145.322158 0.174376 BFGS: 149 09:23:42 -145.345218 0.172939 BFGS: 150 09:23:42 -145.368112 0.171510 BFGS: 151 09:23:42 -145.390842 0.170090 BFGS: 152 09:23:42 -145.413408 0.168679 BFGS: 153 09:23:42 -145.435812 0.167277 BFGS: 154 09:23:42 -145.458056 0.165883 BFGS: 155 09:23:42 -145.480140 0.164499 BFGS: 156 09:23:42 -145.502066 0.163123 BFGS: 157 09:23:43 -145.523835 0.161756 BFGS: 158 09:23:43 -145.545449 0.160397 BFGS: 159 09:23:43 -145.566909 0.159048 BFGS: 160 09:23:43 -145.588216 0.157708 BFGS: 161 09:23:43 -145.609372 0.156376 BFGS: 162 09:23:43 -145.630377 0.155053 BFGS: 163 09:23:43 -145.651233 0.153739 BFGS: 164 09:23:43 -145.671941 0.152435 BFGS: 165 09:23:43 -145.692503 0.151139 BFGS: 166 09:23:43 -145.712919 0.149851 BFGS: 167 09:23:43 -145.733192 0.148573 BFGS: 168 09:23:43 -145.753322 0.147304 BFGS: 169 09:23:43 -145.773310 0.146044 BFGS: 170 09:23:43 -145.793159 0.144792 BFGS: 171 09:23:43 -145.812868 0.143550 BFGS: 172 09:23:43 -145.832440 0.142316 BFGS: 173 09:23:43 -145.851875 0.141100 BFGS: 174 09:23:43 -145.871179 0.139940 BFGS: 175 09:23:43 -145.890353 0.138785 BFGS: 176 09:23:43 -145.909398 0.137637 BFGS: 177 09:23:43 -145.928314 0.136495 BFGS: 178 09:23:43 -145.947104 0.135335 BFGS: 179 09:23:43 -145.965771 0.134151 BFGS: 180 09:23:44 -145.984322 0.132974 BFGS: 181 09:23:44 -146.002749 0.131806 BFGS: 182 09:23:44 -146.021052 0.130658 BFGS: 183 09:23:44 -146.039240 0.129537 BFGS: 184 09:23:44 -146.057316 0.128424 BFGS: 185 09:23:44 -146.075278 0.127318 BFGS: 186 09:23:44 -146.093126 0.126221 BFGS: 187 09:23:44 -146.110861 0.125133 BFGS: 188 09:23:44 -146.128483 0.124054 BFGS: 189 09:23:44 -146.145995 0.123020 BFGS: 190 09:23:44 -146.163396 0.122032 BFGS: 191 09:23:44 -146.180687 0.121049 BFGS: 192 09:23:44 -146.197871 0.120072 BFGS: 193 09:23:44 -146.214948 0.119063 BFGS: 194 09:23:44 -146.231917 0.118020 BFGS: 195 09:23:44 -146.248783 0.116986 BFGS: 196 09:23:44 -146.265544 0.115961 BFGS: 197 09:23:45 -146.282200 0.114946 BFGS: 198 09:23:45 -146.298752 0.113940 BFGS: 199 09:23:45 -146.315202 0.112961 BFGS: 200 09:23:45 -146.331553 0.111991 BFGS: 201 09:23:45 -146.347803 0.111028 BFGS: 202 09:23:45 -146.363955 0.110073 BFGS: 203 09:23:45 -146.380007 0.109125 BFGS: 204 09:23:45 -146.395962 0.108186 BFGS: 205 09:23:45 -146.411819 0.107255 BFGS: 206 09:23:45 -146.427582 0.106334 BFGS: 207 09:23:45 -146.443250 0.105421 BFGS: 208 09:23:45 -146.458827 0.104517 BFGS: 209 09:23:45 -146.474314 0.103621 BFGS: 210 09:23:45 -146.489711 0.102734 BFGS: 211 09:23:45 -146.505021 0.101854 BFGS: 212 09:23:45 -146.520244 0.100982 BFGS: 213 09:23:45 -146.535381 0.100118 BFGS: 214 09:23:46 -146.550431 0.099235 BFGS: 215 09:23:46 -146.565389 0.098344 BFGS: 216 09:23:46 -146.580253 0.097463 BFGS: 217 09:23:46 -146.595028 0.096591 BFGS: 218 09:23:46 -146.609714 0.095727 BFGS: 219 09:23:46 -146.624313 0.095135 BFGS: 220 09:23:46 -146.638826 0.094762 BFGS: 221 09:23:46 -146.653253 0.094393 BFGS: 222 09:23:46 -146.667596 0.094028 BFGS: 223 09:23:46 -146.681855 0.093667 BFGS: 224 09:23:46 -146.696031 0.093311 BFGS: 225 09:23:46 -146.710125 0.092958 BFGS: 226 09:23:46 -146.724136 0.092610 BFGS: 227 09:23:46 -146.738067 0.092266 BFGS: 228 09:23:46 -146.751917 0.091927 BFGS: 229 09:23:46 -146.765688 0.091591 BFGS: 230 09:23:46 -146.779379 0.091260 BFGS: 231 09:23:46 -146.792991 0.090932 BFGS: 232 09:23:46 -146.806525 0.090609 BFGS: 233 09:23:46 -146.819982 0.090289 BFGS: 234 09:23:46 -146.833361 0.089973 BFGS: 235 09:23:47 -146.846664 0.089660 BFGS: 236 09:23:47 -146.859890 0.089351 BFGS: 237 09:23:47 -146.873041 0.089044 BFGS: 238 09:23:47 -146.886116 0.088741 BFGS: 239 09:23:47 -146.899116 0.088441 BFGS: 240 09:23:47 -146.912042 0.088144 BFGS: 241 09:23:47 -146.924893 0.087849 BFGS: 242 09:23:47 -146.937670 0.087556 BFGS: 243 09:23:47 -146.950373 0.087266 BFGS: 244 09:23:47 -146.963002 0.086977 BFGS: 245 09:23:47 -146.975556 0.086691 BFGS: 246 09:23:47 -146.988033 0.086351 BFGS: 247 09:23:47 -147.000421 0.085899 BFGS: 248 09:23:47 -147.012721 0.085421 BFGS: 249 09:23:47 -147.024920 0.084958 BFGS: 250 09:23:47 -147.037013 0.084498 BFGS: 251 09:23:47 -147.048997 0.084041 BFGS: 252 09:23:48 -147.060872 0.083584 BFGS: 253 09:23:48 -147.072636 0.083126 BFGS: 254 09:23:48 -147.084292 0.082666 BFGS: 255 09:23:48 -147.095849 0.082253 BFGS: 256 09:23:48 -147.107306 0.081849 BFGS: 257 09:23:48 -147.118663 0.081444 BFGS: 258 09:23:48 -147.129917 0.081036 BFGS: 259 09:23:48 -147.141068 0.080624 BFGS: 260 09:23:48 -147.152116 0.080208 BFGS: 261 09:23:48 -147.163059 0.079786 BFGS: 262 09:23:48 -147.173897 0.079358 BFGS: 263 09:23:48 -147.184629 0.078923 BFGS: 264 09:23:48 -147.195256 0.078482 BFGS: 265 09:23:48 -147.205775 0.078034 BFGS: 266 09:23:48 -147.216188 0.077578 BFGS: 267 09:23:48 -147.226492 0.077115 BFGS: 268 09:23:48 -147.236687 0.076644 BFGS: 269 09:23:48 -147.246774 0.076165 BFGS: 270 09:23:48 -147.256750 0.075678 BFGS: 271 09:23:48 -147.266616 0.075183 BFGS: 272 09:23:49 -147.276370 0.074679 BFGS: 273 09:23:49 -147.286012 0.074167 BFGS: 274 09:23:49 -147.295541 0.073647 BFGS: 275 09:23:49 -147.304957 0.073117 BFGS: 276 09:23:49 -147.314258 0.072630 BFGS: 277 09:23:49 -147.323449 0.072231 BFGS: 278 09:23:49 -147.332528 0.071828 BFGS: 279 09:23:49 -147.341498 0.071400 BFGS: 280 09:23:49 -147.350359 0.070954 BFGS: 281 09:23:49 -147.359110 0.070489 BFGS: 282 09:23:49 -147.367751 0.070009 BFGS: 283 09:23:49 -147.376282 0.069513 BFGS: 284 09:23:49 -147.384700 0.069002 BFGS: 285 09:23:49 -147.393006 0.068477 BFGS: 286 09:23:49 -147.401198 0.067938 BFGS: 287 09:23:49 -147.409275 0.067386 BFGS: 288 09:23:49 -147.417237 0.066820 BFGS: 289 09:23:49 -147.425083 0.066241 BFGS: 290 09:23:49 -147.432811 0.065649 BFGS: 291 09:23:49 -147.440421 0.065044 BFGS: 292 09:23:49 -147.447911 0.064426 BFGS: 293 09:23:49 -147.455281 0.063796 BFGS: 294 09:23:50 -147.462529 0.063152 BFGS: 295 09:23:50 -147.469656 0.062495 BFGS: 296 09:23:50 -147.476659 0.061826 BFGS: 297 09:23:50 -147.483537 0.061143 BFGS: 298 09:23:50 -147.490291 0.060448 BFGS: 299 09:23:50 -147.496919 0.059739 BFGS: 300 09:23:50 -147.503420 0.059017 BFGS: 301 09:23:50 -147.509793 0.058282 BFGS: 302 09:23:50 -147.516037 0.057533 BFGS: 303 09:23:50 -147.522152 0.056772 BFGS: 304 09:23:50 -147.528137 0.055997 BFGS: 305 09:23:50 -147.533982 0.055204 BFGS: 306 09:23:50 -147.539684 0.054380 BFGS: 307 09:23:50 -147.545243 0.053537 BFGS: 308 09:23:50 -147.550658 0.052673 BFGS: 309 09:23:50 -147.555929 0.051789 BFGS: 310 09:23:51 -147.561055 0.050886 BFGS: 311 09:23:51 -147.566036 0.049965 BFGS: 312 09:23:51 -147.570872 0.049025 BFGS: 313 09:23:51 -147.575562 0.048067 BFGS: 314 09:23:51 -147.580107 0.047093 BFGS: 315 09:23:51 -147.584505 0.046101 BFGS: 316 09:23:51 -147.588756 0.045092 BFGS: 317 09:23:51 -147.592861 0.044066 BFGS: 318 09:23:51 -147.596819 0.043024 BFGS: 319 09:23:51 -147.600630 0.041966 BFGS: 320 09:23:51 -147.604295 0.040892 BFGS: 321 09:23:51 -147.607813 0.039802 BFGS: 322 09:23:51 -147.611185 0.038696 BFGS: 323 09:23:51 -147.614411 0.037575 BFGS: 324 09:23:51 -147.617489 0.036389 BFGS: 325 09:23:51 -147.620408 0.035145 BFGS: 326 09:23:52 -147.623167 0.033898 BFGS: 327 09:23:52 -147.625767 0.032618 BFGS: 328 09:23:52 -147.628206 0.031316 BFGS: 329 09:23:52 -147.630486 0.029987 BFGS: 330 09:23:52 -147.632606 0.028633 BFGS: 331 09:23:52 -147.634567 0.027251 BFGS: 332 09:23:52 -147.636370 0.025840 BFGS: 333 09:23:52 -147.638016 0.024399 BFGS: 334 09:23:52 -147.639506 0.022924 BFGS: 335 09:23:52 -147.640840 0.021412 BFGS: 336 09:23:52 -147.642021 0.021229 BFGS: 337 09:23:52 -147.643048 0.021696 BFGS: 338 09:23:53 -147.643923 0.022198 BFGS: 339 09:23:53 -147.644648 0.022740 BFGS: 340 09:23:53 -147.645225 0.023332 BFGS: 341 09:23:53 -147.645657 0.023992 BFGS: 342 09:23:53 -147.645951 0.024756 BFGS: 343 09:23:53 -147.646122 0.025724 BFGS: 344 09:23:53 -147.646207 0.026283 BFGS: 345 09:23:53 -147.646475 0.028080 BFGS: 346 09:23:53 -147.646736 0.029849 BFGS: 347 09:23:53 -147.646915 0.030867 BFGS: 348 09:23:53 -147.646973 0.030751 BFGS: 349 09:23:53 -147.647007 0.030397 BFGS: 350 09:23:54 -147.647077 0.029739 BFGS: 351 09:23:54 -147.647247 0.028511 BFGS: 352 09:23:54 -147.647656 0.026288 BFGS: 353 09:23:54 -147.648574 0.022576 BFGS: 354 09:23:54 -147.649460 0.021900 BFGS: 355 09:23:54 -147.650398 0.025017 BFGS: 356 09:23:54 -147.651375 0.026921 BFGS: 357 09:23:54 -147.652375 0.027984 BFGS: 358 09:23:54 -147.653389 0.028434 BFGS: 359 09:23:54 -147.654409 0.028421 BFGS: 360 09:23:54 -147.655431 0.029030 BFGS: 361 09:23:54 -147.656451 0.029738 BFGS: 362 09:23:54 -147.657466 0.030258 BFGS: 363 09:23:54 -147.658474 0.030623 BFGS: 364 09:23:54 -147.659473 0.030858 BFGS: 365 09:23:55 -147.660461 0.030986 BFGS: 366 09:23:55 -147.661438 0.031024 BFGS: 367 09:23:55 -147.662403 0.030986 BFGS: 368 09:23:55 -147.663353 0.030884 BFGS: 369 09:23:55 -147.664289 0.030729 BFGS: 370 09:23:55 -147.665211 0.030530 BFGS: 371 09:23:55 -147.666117 0.030293 BFGS: 372 09:23:55 -147.667009 0.030025 BFGS: 373 09:23:55 -147.667885 0.029732 BFGS: 374 09:23:55 -147.668747 0.029417 BFGS: 375 09:23:55 -147.669594 0.029085 BFGS: 376 09:23:55 -147.670427 0.028739 BFGS: 377 09:23:55 -147.671247 0.028382 BFGS: 378 09:23:55 -147.672054 0.028015 BFGS: 379 09:23:55 -147.672848 0.027642 BFGS: 380 09:23:55 -147.673631 0.027263 BFGS: 381 09:23:55 -147.674403 0.026880 BFGS: 382 09:23:55 -147.675164 0.026495 BFGS: 383 09:23:55 -147.675917 0.026108 BFGS: 384 09:23:55 -147.676660 0.025720 BFGS: 385 09:23:56 -147.677395 0.025331 BFGS: 386 09:23:56 -147.678123 0.024944 BFGS: 387 09:23:56 -147.678844 0.024557 BFGS: 388 09:23:56 -147.679560 0.024172 BFGS: 389 09:23:56 -147.680270 0.023789 BFGS: 390 09:23:56 -147.680975 0.023408 BFGS: 391 09:23:56 -147.681675 0.023036 BFGS: 392 09:23:56 -147.682372 0.023075 BFGS: 393 09:23:56 -147.683066 0.023104 BFGS: 394 09:23:56 -147.683758 0.023124 BFGS: 395 09:23:56 -147.684447 0.023136 BFGS: 396 09:23:56 -147.685134 0.023139 BFGS: 397 09:23:56 -147.685820 0.023133 BFGS: 398 09:23:56 -147.686504 0.024029 BFGS: 399 09:23:56 -147.687188 0.024990 BFGS: 400 09:23:56 -147.687872 0.025919 BFGS: 401 09:23:57 -147.688555 0.026816 BFGS: 402 09:23:57 -147.689238 0.027682 BFGS: 403 09:23:57 -147.689921 0.028516 BFGS: 404 09:23:57 -147.690604 0.029334 BFGS: 405 09:23:57 -147.691288 0.030135 BFGS: 406 09:23:57 -147.691973 0.030902 BFGS: 407 09:23:57 -147.692659 0.031638 BFGS: 408 09:23:57 -147.693346 0.032344 BFGS: 409 09:23:57 -147.694035 0.033021 BFGS: 410 09:23:57 -147.694726 0.033668 BFGS: 411 09:23:57 -147.695418 0.034285 BFGS: 412 09:23:57 -147.696112 0.034873 BFGS: 413 09:23:58 -147.696807 0.035430 BFGS: 414 09:23:58 -147.697504 0.035956 BFGS: 415 09:23:58 -147.698203 0.036452 BFGS: 416 09:23:58 -147.698903 0.036917 BFGS: 417 09:23:58 -147.699604 0.037351 BFGS: 418 09:23:58 -147.700306 0.037754 BFGS: 419 09:23:58 -147.701010 0.038125 BFGS: 420 09:23:58 -147.701715 0.038465 BFGS: 421 09:23:58 -147.702420 0.038774 BFGS: 422 09:23:58 -147.703127 0.039051 BFGS: 423 09:23:58 -147.703834 0.039296 BFGS: 424 09:23:58 -147.704541 0.039510 BFGS: 425 09:23:58 -147.705249 0.039691 BFGS: 426 09:23:58 -147.705957 0.039841 BFGS: 427 09:23:58 -147.706666 0.039958 BFGS: 428 09:23:58 -147.707370 0.040019 BFGS: 429 09:23:59 -147.708070 0.040038 BFGS: 430 09:23:59 -147.708765 0.040018 BFGS: 431 09:23:59 -147.709457 0.039965 BFGS: 432 09:23:59 -147.710144 0.039882 BFGS: 433 09:23:59 -147.710828 0.039769 BFGS: 434 09:23:59 -147.711507 0.039630 BFGS: 435 09:23:59 -147.712183 0.039463 BFGS: 436 09:23:59 -147.712854 0.039272 BFGS: 437 09:23:59 -147.713520 0.039055 BFGS: 438 09:23:59 -147.714182 0.038814 BFGS: 439 09:23:59 -147.714839 0.038549 BFGS: 440 09:23:59 -147.715490 0.038260 BFGS: 441 09:23:59 -147.716136 0.037948 BFGS: 442 09:23:59 -147.716777 0.037613 BFGS: 443 09:23:59 -147.717409 0.037258 BFGS: 444 09:23:59 -147.718033 0.036881 BFGS: 445 09:24:00 -147.718650 0.036483 BFGS: 446 09:24:00 -147.719258 0.036064 BFGS: 447 09:24:00 -147.719857 0.035625 BFGS: 448 09:24:00 -147.720449 0.035166 BFGS: 449 09:24:00 -147.721031 0.034689 BFGS: 450 09:24:00 -147.721605 0.034193 BFGS: 451 09:24:00 -147.722170 0.033679 BFGS: 452 09:24:00 -147.722725 0.033147 BFGS: 453 09:24:00 -147.723271 0.032598 BFGS: 454 09:24:00 -147.723807 0.032031 BFGS: 455 09:24:00 -147.724333 0.031446 BFGS: 456 09:24:00 -147.724848 0.030845 BFGS: 457 09:24:00 -147.725353 0.030225 BFGS: 458 09:24:00 -147.725847 0.029588 BFGS: 459 09:24:00 -147.726329 0.028933 BFGS: 460 09:24:00 -147.726800 0.028260 BFGS: 461 09:24:00 -147.727259 0.027569 BFGS: 462 09:24:00 -147.727706 0.026859 BFGS: 463 09:24:00 -147.728140 0.026131 BFGS: 464 09:24:01 -147.728561 0.025383 BFGS: 465 09:24:01 -147.728969 0.024616 BFGS: 466 09:24:01 -147.729363 0.023829 BFGS: 467 09:24:01 -147.729744 0.023021 BFGS: 468 09:24:01 -147.730109 0.022191 BFGS: 469 09:24:01 -147.730460 0.021340 BFGS: 470 09:24:01 -147.730795 0.020466 BFGS: 471 09:24:01 -147.731115 0.019567 BFGS: 472 09:24:01 -147.731419 0.018644 BFGS: 473 09:24:01 -147.731705 0.017694 BFGS: 474 09:24:01 -147.731975 0.016715 BFGS: 475 09:24:01 -147.732226 0.015706 BFGS: 476 09:24:01 -147.732459 0.014663 BFGS: 477 09:24:02 -147.732673 0.013585 BFGS: 478 09:24:02 -147.732868 0.012465 BFGS: 479 09:24:02 -147.733041 0.011299 BFGS: 480 09:24:02 -147.733193 0.010078 BFGS: 481 09:24:02 -147.733322 0.008792 BFGS: 482 09:24:02 -147.733427 0.007419 BFGS: 483 09:24:02 -147.733506 0.005925 BFGS: 484 09:24:02 -147.733557 0.004223 BFGS: 485 09:24:02 -147.733574 0.002861 BFGS: 486 09:24:02 -147.733582 0.002356 BFGS: 487 09:24:02 -147.733613 0.000515 BFGS: 488 09:24:02 -147.733629 0.000445 BFGS: 489 09:24:02 -147.733638 0.000537 BFGS: 490 09:24:02 -147.733640 0.000411 BFGS: 491 09:24:02 -147.733640 0.000318 BFGS: 492 09:24:02 -147.733641 0.000161 BFGS: 493 09:24:02 -147.733641 0.000100 BFGS: 494 09:24:02 -147.733641 0.000055 BFGS: 495 09:24:03 -147.733641 0.000041 BFGS: 496 09:24:03 -147.733641 0.000039 BFGS: 497 09:24:03 -147.733641 0.000037 BFGS: 498 09:24:03 -147.733641 0.000038 BFGS: 499 09:24:03 -147.733641 0.000034 BFGS: 500 09:24:03 -147.733641 0.000031 BFGS: 501 09:24:03 -147.733641 0.000023 BFGS: 502 09:24:03 -147.733641 0.000014 BFGS: 503 09:24:03 -147.733641 0.000009 BFGS: 504 09:24:03 -147.733641 0.000004 BFGS: 505 09:24:03 -147.733641 0.000001 BFGS: 506 09:24:03 -147.733641 0.000000 BFGS: 507 09:24:03 -147.733641 0.000000 BFGS: 508 09:24:04 -147.733641 0.000000 BFGS: 509 09:24:04 -147.733641 0.000000 Minimization converged after 509 steps. Maximum force component: 5.5747600707545e-09 eV/Angstrom Maximum stress component: 7.092474875798323e-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 = [[4.34929642e-01 1.24524473e-31 1.86324943e-32] [8.84480016e-16 4.34929642e-01 2.11168269e-31] [5.65070358e-01 5.65070358e-01 1.22451632e-16] [1.01596308e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.68262975e-01 3.33333333e-01] [2.31737025e-01 8.98403692e-01 3.33333333e-01] [7.68262975e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.01596308e-01 6.66666667e-01] [8.98403692e-01 2.31737025e-01 6.66666667e-01] [5.65070358e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.65070358e-01 1.22451632e-16] [4.34929642e-01 4.34929642e-01 1.73903280e-31] [2.31737025e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.98403692e-01 3.33333333e-01] [1.01596308e-01 7.68262975e-01 3.33333333e-01] [8.98403692e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.31737025e-01 6.66666667e-01] [7.68262975e-01 1.01596308e-01 6.66666667e-01] [2.84484080e-01 0.00000000e+00 6.44373762e-32] [3.79062864e-16 2.84484080e-01 1.49059955e-31] [7.15515920e-01 7.15515920e-01 1.22451632e-16] [9.51150746e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.17817413e-01 3.33333333e-01] [3.82182587e-01 4.88492535e-02 3.33333333e-01] [6.17817413e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.51150746e-01 6.66666667e-01] [4.88492535e-02 3.82182587e-01 6.66666667e-01] [7.15515920e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.15515920e-01 1.22451632e-16] [2.84484080e-01 2.84484080e-01 9.93733030e-32] [3.82182587e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 4.88492535e-02 3.33333333e-01] [9.51150746e-01 6.17817413e-01 3.33333333e-01] [4.88492535e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.82182587e-01 6.66666667e-01] [6.17817413e-01 9.51150746e-01 6.66666667e-01] [2.31414587e-01 1.00000000e+00 5.00000000e-01] [2.52708576e-16 2.31414587e-01 5.00000000e-01] [7.68585413e-01 7.68585413e-01 5.00000000e-01] [8.98081253e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.64747920e-01 8.33333333e-01] [4.35252080e-01 1.01918747e-01 8.33333333e-01] [5.64747920e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 8.98081253e-01 1.66666667e-01] [1.01918747e-01 4.35252080e-01 1.66666667e-01] [7.68585413e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 7.68585413e-01 5.00000000e-01] [2.31414587e-01 2.31414587e-01 5.00000000e-01] [4.35252080e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 1.01918747e-01 8.33333333e-01] [8.98081253e-01 5.64747920e-01 8.33333333e-01] [1.01918747e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.35252080e-01 1.66666667e-01] [5.64747920e-01 8.98081253e-01 1.66666667e-01] [5.24690338e-01 4.75309662e-01 7.57031696e-01] [5.24690338e-01 4.93806767e-02 7.57031696e-01] [9.50619323e-01 4.75309662e-01 7.57031696e-01] [4.75309662e-01 5.24690338e-01 2.42968304e-01] [4.93806767e-02 5.24690338e-01 2.42968304e-01] [4.75309662e-01 9.50619323e-01 2.42968304e-01] [1.91357005e-01 8.08642995e-01 9.03650294e-02] [1.91357005e-01 3.82714010e-01 9.03650294e-02] [6.17285990e-01 8.08642995e-01 9.03650294e-02] [1.41976328e-01 8.58023672e-01 5.76301637e-01] [7.16047343e-01 8.58023672e-01 5.76301637e-01] [1.41976328e-01 2.83952657e-01 5.76301637e-01] [8.58023672e-01 1.41976328e-01 4.23698363e-01] [8.58023672e-01 7.16047343e-01 4.23698363e-01] [2.83952657e-01 1.41976328e-01 4.23698363e-01] [8.08642995e-01 1.91357005e-01 9.09634971e-01] [3.82714010e-01 1.91357005e-01 9.09634971e-01] [8.08642995e-01 6.17285990e-01 9.09634971e-01] [7.03024118e-01 7.81993183e-01 5.10974427e-01] [2.18006817e-01 9.21030935e-01 5.10974427e-01] [7.89690648e-02 2.96975882e-01 5.10974427e-01] [7.81993183e-01 7.03024118e-01 4.89025573e-01] [9.21030935e-01 2.18006817e-01 4.89025573e-01] [2.96975882e-01 7.89690648e-02 4.89025573e-01] [3.69690784e-01 1.15326516e-01 8.44307760e-01] [8.84673484e-01 2.54364269e-01 8.44307760e-01] [7.45635731e-01 6.30309216e-01 8.44307760e-01] [4.48659849e-01 3.63574511e-02 8.22358907e-01] [5.87697602e-01 5.51340151e-01 8.22358907e-01] [9.63642549e-01 4.12302398e-01 8.22358907e-01] [3.63574511e-02 4.48659849e-01 1.77641093e-01] [5.51340151e-01 5.87697602e-01 1.77641093e-01] [4.12302398e-01 9.63642549e-01 1.77641093e-01] [1.15326516e-01 3.69690784e-01 1.55692240e-01] [2.54364269e-01 8.84673484e-01 1.55692240e-01] [6.30309216e-01 7.45635731e-01 1.55692240e-01] [2.96975882e-01 2.18006817e-01 4.89025573e-01] [7.81993183e-01 7.89690648e-02 4.89025573e-01] [9.21030935e-01 7.03024118e-01 4.89025573e-01] [2.18006817e-01 2.96975882e-01 5.10974427e-01] [7.89690648e-02 7.81993183e-01 5.10974427e-01] [7.03024118e-01 9.21030935e-01 5.10974427e-01] [9.63642549e-01 5.51340151e-01 8.22358907e-01] [4.48659849e-01 4.12302398e-01 8.22358907e-01] [5.87697602e-01 3.63574511e-02 8.22358907e-01] [8.84673484e-01 6.30309216e-01 8.44307760e-01] [7.45635731e-01 1.15326516e-01 8.44307760e-01] [3.69690784e-01 2.54364269e-01 8.44307760e-01] [6.30309216e-01 8.84673484e-01 1.55692240e-01] [1.15326516e-01 7.45635731e-01 1.55692240e-01] [2.54364269e-01 3.69690784e-01 1.55692240e-01] [5.51340151e-01 9.63642549e-01 1.77641093e-01] [4.12302398e-01 4.48659849e-01 1.77641093e-01] [3.63574511e-02 5.87697602e-01 1.77641093e-01]] cellpar = Cell([[21.087810336830984, -5.524645323980749e-17, 7.001271978677173e-17], [-10.54390516841549, 18.26257946188373, -1.140079852788261e-15], [2.5285769684732205e-17, 4.072210689897833e-15, 7.9383585048258]]) forces = [[-1.46808721e-09 3.84693755e-27 -4.86613057e-27] [ 7.34043605e-10 -1.27140082e-09 7.93698645e-26] [ 7.34043605e-10 1.27140082e-09 -7.45002549e-26] [-1.46808721e-09 3.84613718e-27 -4.87691557e-27] [ 7.34043605e-10 -1.27140082e-09 7.93670813e-26] [ 7.34043605e-10 1.27140082e-09 -7.44957322e-26] [-1.46808721e-09 3.84673746e-27 -4.86682637e-27] [ 7.34043605e-10 -1.27140082e-09 7.93698645e-26] [ 7.34043605e-10 1.27140082e-09 -7.45000810e-26] [ 1.46808721e-09 -3.84613718e-27 4.87413234e-27] [-7.34043605e-10 1.27140082e-09 -7.93698645e-26] [-7.34043605e-10 -1.27140082e-09 7.44960801e-26] [ 1.46808721e-09 -3.84773792e-27 4.86578266e-27] [-7.34043605e-10 1.27140082e-09 -7.93646460e-26] [-7.34043605e-10 -1.27140082e-09 7.44999070e-26] [ 1.46808721e-09 -3.84593709e-27 4.87448025e-27] [-7.34043605e-10 1.27140082e-09 -7.93695166e-26] [-7.34043605e-10 -1.27140082e-09 7.44964280e-26] [ 1.67875635e-09 -4.39820433e-27 5.57347880e-27] [-8.39378175e-10 1.45384565e-09 -9.07593440e-26] [-8.39378175e-10 -1.45384565e-09 8.51857891e-26] [ 1.67875635e-09 -4.39745399e-27 5.57363100e-27] [-8.39378175e-10 1.45384565e-09 -9.07590070e-26] [-8.39378175e-10 -1.45384565e-09 8.51858652e-26] [ 1.67875635e-09 -4.39825436e-27 5.57371254e-27] [-8.39378175e-10 1.45384565e-09 -9.07593997e-26] [-8.39378175e-10 -1.45384565e-09 8.51858000e-26] [-1.67875635e-09 4.39820433e-27 -5.57356577e-27] [ 8.39378175e-10 -1.45384565e-09 9.07594527e-26] [ 8.39378175e-10 1.45384565e-09 -8.51857810e-26] [-1.67875635e-09 4.39805426e-27 -5.57360926e-27] [ 8.39378175e-10 -1.45384565e-09 9.07594310e-26] [ 8.39378175e-10 1.45384565e-09 -8.51856260e-26] [-1.67875635e-09 4.39815431e-27 -5.57356577e-27] [ 8.39378175e-10 -1.45384565e-09 9.07594527e-26] [ 8.39378175e-10 1.45384565e-09 -8.51858000e-26] [ 5.57476007e-09 -1.46065178e-26 1.85083439e-26] [-2.78738004e-09 4.82788384e-09 -3.01390434e-25] [-2.78738004e-09 -4.82788384e-09 2.82882438e-25] [ 5.57476007e-09 -1.46025160e-26 1.85075938e-26] [-2.78738004e-09 4.82788384e-09 -3.01391130e-25] [-2.78738004e-09 -4.82788384e-09 2.82882144e-25] [ 5.57476007e-09 -1.46033164e-26 1.85084309e-26] [-2.78738004e-09 4.82788384e-09 -3.01390782e-25] [-2.78738004e-09 -4.82788384e-09 2.82882264e-25] [-5.57476007e-09 1.46049171e-26 -1.85085179e-26] [ 2.78738004e-09 -4.82788384e-09 3.01389912e-25] [ 2.78738004e-09 4.82788384e-09 -2.82882264e-25] [-5.57476007e-09 1.46057175e-26 -1.85076481e-26] [ 2.78738004e-09 -4.82788384e-09 3.01390912e-25] [ 2.78738004e-09 4.82788384e-09 -2.82881872e-25] [-5.57476007e-09 1.46057175e-26 -1.85084309e-26] [ 2.78738004e-09 -4.82788384e-09 3.01390086e-25] [ 2.78738004e-09 4.82788384e-09 -2.82882264e-25] [-9.15191597e-10 5.28386115e-10 -3.42779134e-09] [-3.80335399e-25 -1.05677223e-09 -3.42779134e-09] [ 9.15191597e-10 5.28386115e-10 -3.42779134e-09] [ 9.15191597e-10 -5.28386115e-10 3.42779134e-09] [-9.15191597e-10 -5.28386115e-10 3.42779134e-09] [ 4.13214602e-25 1.05677223e-09 3.42779134e-09] [-9.15191597e-10 5.28386115e-10 -3.42779134e-09] [-3.80335399e-25 -1.05677223e-09 -3.42779134e-09] [ 9.15191597e-10 5.28386115e-10 -3.42779134e-09] [ 9.15191597e-10 -5.28386115e-10 3.42779134e-09] [-9.15191597e-10 -5.28386115e-10 3.42779134e-09] [ 3.80335399e-25 1.05677223e-09 3.42779134e-09] [-9.15191597e-10 5.28386115e-10 -3.42779134e-09] [-4.38426151e-27 -1.05677223e-09 -3.42779134e-09] [ 9.15191597e-10 5.28386115e-10 -3.42779134e-09] [ 9.15191597e-10 -5.28386115e-10 3.42779134e-09] [-9.15191597e-10 -5.28386115e-10 3.42779134e-09] [ 4.38426151e-27 1.05677223e-09 3.42779134e-09] [ 5.42215959e-10 3.51570233e-09 -4.05068106e-09] [-3.31579551e-09 -1.28827837e-09 -4.05068106e-09] [ 2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [ 2.77357955e-09 2.22742396e-09 4.05068106e-09] [ 5.42215959e-10 -3.51570233e-09 4.05068106e-09] [-3.31579551e-09 1.28827837e-09 4.05068106e-09] [ 5.42215959e-10 3.51570233e-09 -4.05068106e-09] [-3.31579551e-09 -1.28827837e-09 -4.05068106e-09] [ 2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [ 2.77357955e-09 2.22742396e-09 4.05068106e-09] [ 5.42215959e-10 -3.51570233e-09 4.05068106e-09] [-3.31579551e-09 1.28827837e-09 4.05068106e-09] [ 5.42215959e-10 3.51570233e-09 -4.05068106e-09] [-3.31579551e-09 -1.28827837e-09 -4.05068106e-09] [ 2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [ 2.77357955e-09 2.22742396e-09 4.05068106e-09] [ 5.42215959e-10 -3.51570233e-09 4.05068106e-09] [-3.31579551e-09 1.28827837e-09 4.05068106e-09] [-5.42215959e-10 -3.51570233e-09 4.05068106e-09] [ 3.31579551e-09 1.28827837e-09 4.05068106e-09] [-2.77357955e-09 2.22742396e-09 4.05068106e-09] [-2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [-5.42215959e-10 3.51570233e-09 -4.05068106e-09] [ 3.31579551e-09 -1.28827837e-09 -4.05068106e-09] [-5.42215959e-10 -3.51570233e-09 4.05068106e-09] [ 3.31579551e-09 1.28827837e-09 4.05068106e-09] [-2.77357955e-09 2.22742396e-09 4.05068106e-09] [-2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [-5.42215959e-10 3.51570233e-09 -4.05068106e-09] [ 3.31579551e-09 -1.28827837e-09 -4.05068106e-09] [-5.42215959e-10 -3.51570233e-09 4.05068106e-09] [ 3.31579551e-09 1.28827837e-09 4.05068106e-09] [-2.77357955e-09 2.22742396e-09 4.05068106e-09] [-2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [-5.42215959e-10 3.51570233e-09 -4.05068106e-09] [ 3.31579551e-09 -1.28827837e-09 -4.05068106e-09]] stress = [ 7.09247488e-11 7.09247488e-11 4.24613372e-11 -2.89202083e-26 1.32821536e-27 -6.13926513e-26] energy per atom = -1.3679040809920342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0