element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 14:38:34 499.141036 981.705435 BFGS: 1 14:38:34 341.413636 495.516652 BFGS: 2 14:38:34 329.273056 480.265118 BFGS: 3 14:38:34 315.211146 454.793017 BFGS: 4 14:38:34 300.993153 429.804174 BFGS: 5 14:38:34 287.595727 406.271956 BFGS: 6 14:38:34 274.940559 384.158340 BFGS: 7 14:38:35 262.986554 363.423342 BFGS: 8 14:38:35 251.693513 343.968386 BFGS: 9 14:38:35 241.048615 325.767332 BFGS: 10 14:38:35 231.057844 308.850764 BFGS: 11 14:38:35 221.791236 293.414007 BFGS: 12 14:38:35 213.114966 279.144665 BFGS: 13 14:38:35 204.936331 265.827385 BFGS: 14 14:38:35 197.225712 253.397891 BFGS: 15 14:38:35 189.973947 241.851592 BFGS: 16 14:38:35 183.128277 231.071247 BFGS: 17 14:38:35 176.652817 220.979258 BFGS: 18 14:38:35 170.501446 211.469481 BFGS: 19 14:38:35 164.639737 202.462991 BFGS: 20 14:38:35 159.053512 193.947467 BFGS: 21 14:38:35 153.730591 185.909241 BFGS: 22 14:38:35 148.656882 178.320562 BFGS: 23 14:38:35 143.803719 171.127330 BFGS: 24 14:38:35 139.154200 164.283348 BFGS: 25 14:38:35 134.693870 157.753004 BFGS: 26 14:38:35 130.409647 151.506884 BFGS: 27 14:38:35 126.302101 145.555018 BFGS: 28 14:38:35 122.368208 139.891175 BFGS: 29 14:38:35 118.605989 134.518487 BFGS: 30 14:38:35 115.000340 129.408768 BFGS: 31 14:38:35 111.538998 124.534180 BFGS: 32 14:38:35 108.212357 119.878213 BFGS: 33 14:38:35 105.020421 115.446369 BFGS: 34 14:38:35 101.953135 111.215717 BFGS: 35 14:38:35 99.001940 107.167734 BFGS: 36 14:38:35 96.159033 103.292099 BFGS: 37 14:38:35 93.419115 99.577438 BFGS: 38 14:38:35 90.776233 96.010523 BFGS: 39 14:38:35 88.225165 92.580063 BFGS: 40 14:38:35 85.760207 89.277854 BFGS: 41 14:38:35 83.387319 86.121916 BFGS: 42 14:38:35 81.107176 83.119980 BFGS: 43 14:38:35 78.924363 80.282357 BFGS: 44 14:38:35 76.830587 77.591592 BFGS: 45 14:38:35 74.818816 75.033043 BFGS: 46 14:38:35 72.883024 72.594299 BFGS: 47 14:38:35 71.017994 70.264746 BFGS: 48 14:38:35 69.219174 68.035229 BFGS: 49 14:38:35 67.482557 65.897793 BFGS: 50 14:38:35 65.804588 63.845234 BFGS: 51 14:38:35 64.181854 61.870756 BFGS: 52 14:38:35 62.612504 59.976583 BFGS: 53 14:38:35 61.095477 58.162670 BFGS: 54 14:38:35 59.627894 56.422852 BFGS: 55 14:38:35 58.207171 54.751700 BFGS: 56 14:38:35 56.830968 53.144409 BFGS: 57 14:38:35 55.497166 51.596703 BFGS: 58 14:38:35 54.203831 50.104756 BFGS: 59 14:38:35 52.949195 48.665132 BFGS: 60 14:38:35 51.731635 47.274729 BFGS: 61 14:38:35 50.549632 45.928959 BFGS: 62 14:38:35 49.401433 44.625158 BFGS: 63 14:38:35 48.285455 43.365911 BFGS: 64 14:38:35 47.200046 42.148656 BFGS: 65 14:38:35 46.144539 40.972278 BFGS: 66 14:38:35 45.118255 39.836467 BFGS: 67 14:38:35 44.120122 38.738897 BFGS: 68 14:38:35 43.149140 37.677453 BFGS: 69 14:38:35 42.204373 36.650207 BFGS: 70 14:38:35 41.284945 35.655395 BFGS: 71 14:38:35 40.390033 34.691397 BFGS: 72 14:38:35 39.518864 33.756722 BFGS: 73 14:38:35 38.670707 32.849994 BFGS: 74 14:38:35 37.844874 31.969937 BFGS: 75 14:38:35 37.040715 31.115371 BFGS: 76 14:38:35 36.257612 30.285195 BFGS: 77 14:38:35 35.494888 29.479217 BFGS: 78 14:38:35 34.751877 28.697480 BFGS: 79 14:38:35 34.028507 27.939003 BFGS: 80 14:38:35 33.324139 27.202769 BFGS: 81 14:38:35 32.637982 26.488465 BFGS: 82 14:38:35 31.970010 25.796273 BFGS: 83 14:38:35 31.319647 25.125187 BFGS: 84 14:38:35 30.686345 24.474271 BFGS: 85 14:38:35 30.069589 23.842648 BFGS: 86 14:38:35 29.468893 23.229499 BFGS: 87 14:38:35 28.883793 22.634053 BFGS: 88 14:38:35 28.313852 22.055591 BFGS: 89 14:38:35 27.758646 21.494123 BFGS: 90 14:38:35 27.217343 20.950114 BFGS: 91 14:38:35 26.689210 20.422659 BFGS: 92 14:38:35 26.173959 19.911418 BFGS: 93 14:38:35 25.671232 19.415685 BFGS: 94 14:38:35 25.180684 18.934796 BFGS: 95 14:38:35 24.701988 18.468130 BFGS: 96 14:38:35 24.234833 18.015103 BFGS: 97 14:38:35 23.778919 17.575166 BFGS: 98 14:38:35 23.333964 17.147801 BFGS: 99 14:38:35 22.899693 16.732519 BFGS: 100 14:38:35 22.475840 16.329096 BFGS: 101 14:38:35 22.061812 15.938532 BFGS: 102 14:38:35 21.657536 15.559373 BFGS: 103 14:38:35 21.262758 15.191169 BFGS: 104 14:38:35 20.877224 14.832894 BFGS: 105 14:38:35 20.500422 14.484760 BFGS: 106 14:38:35 20.132106 14.146964 BFGS: 107 14:38:35 19.772104 13.819183 BFGS: 108 14:38:35 19.420191 13.501018 BFGS: 109 14:38:35 19.076153 13.192090 BFGS: 110 14:38:35 18.739785 12.892042 BFGS: 111 14:38:35 18.410890 12.600536 BFGS: 112 14:38:35 18.089212 12.315662 BFGS: 113 14:38:35 17.774311 12.037563 BFGS: 114 14:38:35 17.466056 11.767593 BFGS: 115 14:38:35 17.164273 11.505437 BFGS: 116 14:38:35 16.868795 11.250794 BFGS: 117 14:38:35 16.579464 11.003379 BFGS: 118 14:38:35 16.296127 10.762920 BFGS: 119 14:38:35 16.018637 10.529160 BFGS: 120 14:38:35 15.746853 10.301855 BFGS: 121 14:38:35 15.480640 10.080771 BFGS: 122 14:38:35 15.219867 9.865687 BFGS: 123 14:38:35 14.964409 9.656390 BFGS: 124 14:38:35 14.714145 9.452679 BFGS: 125 14:38:35 14.468958 9.254361 BFGS: 126 14:38:35 14.228736 9.061253 BFGS: 127 14:38:35 13.993371 8.873177 BFGS: 128 14:38:35 13.762757 8.689967 BFGS: 129 14:38:35 13.536794 8.511461 BFGS: 130 14:38:35 13.315350 8.337505 BFGS: 131 14:38:35 13.098108 8.168045 BFGS: 132 14:38:35 12.884952 8.003034 BFGS: 133 14:38:35 12.675794 7.842322 BFGS: 134 14:38:35 12.470550 7.685767 BFGS: 135 14:38:35 12.269141 7.533232 BFGS: 136 14:38:35 12.071487 7.384585 BFGS: 137 14:38:35 11.877514 7.239702 BFGS: 138 14:38:35 11.687147 7.098461 BFGS: 139 14:38:35 11.500316 6.960748 BFGS: 140 14:38:35 11.316952 6.826451 BFGS: 141 14:38:35 11.136988 6.695463 BFGS: 142 14:38:35 10.960334 6.569357 BFGS: 143 14:38:35 10.786849 6.446946 BFGS: 144 14:38:35 10.616465 6.327571 BFGS: 145 14:38:35 10.449125 6.211139 BFGS: 146 14:38:35 10.284772 6.097561 BFGS: 147 14:38:35 10.123352 5.986751 BFGS: 148 14:38:35 9.964813 5.878627 BFGS: 149 14:38:35 9.809103 5.773108 BFGS: 150 14:38:35 9.656171 5.670117 BFGS: 151 14:38:35 9.505970 5.569582 BFGS: 152 14:38:35 9.358451 5.471431 BFGS: 153 14:38:35 9.213569 5.375594 BFGS: 154 14:38:35 9.071279 5.282007 BFGS: 155 14:38:35 8.931537 5.190604 BFGS: 156 14:38:35 8.794299 5.101324 BFGS: 157 14:38:35 8.659526 5.014107 BFGS: 158 14:38:35 8.527175 4.928896 BFGS: 159 14:38:35 8.397208 4.845635 BFGS: 160 14:38:35 8.269586 4.764270 BFGS: 161 14:38:35 8.144271 4.684749 BFGS: 162 14:38:35 8.021226 4.607022 BFGS: 163 14:38:35 7.900416 4.531041 BFGS: 164 14:38:35 7.781806 4.456757 BFGS: 165 14:38:35 7.665360 4.384126 BFGS: 166 14:38:35 7.551047 4.313103 BFGS: 167 14:38:35 7.438832 4.243646 BFGS: 168 14:38:35 7.328660 4.174847 BFGS: 169 14:38:35 7.220402 4.106992 BFGS: 170 14:38:35 7.114026 4.040640 BFGS: 171 14:38:35 7.009502 3.975752 BFGS: 172 14:38:35 6.906802 3.912287 BFGS: 173 14:38:35 6.805899 3.850209 BFGS: 174 14:38:35 6.706764 3.789480 BFGS: 175 14:38:35 6.609372 3.730065 BFGS: 176 14:38:35 6.513697 3.671930 BFGS: 177 14:38:35 6.419713 3.615041 BFGS: 178 14:38:35 6.327397 3.559366 BFGS: 179 14:38:35 6.236723 3.504873 BFGS: 180 14:38:35 6.147668 3.451531 BFGS: 181 14:38:35 6.060209 3.399313 BFGS: 182 14:38:35 5.974322 3.348187 BFGS: 183 14:38:35 5.889987 3.298128 BFGS: 184 14:38:35 5.807181 3.249108 BFGS: 185 14:38:35 5.725882 3.201100 BFGS: 186 14:38:35 5.646071 3.154079 BFGS: 187 14:38:35 5.567726 3.108020 BFGS: 188 14:38:35 5.490827 3.062899 BFGS: 189 14:38:35 5.415355 3.018694 BFGS: 190 14:38:35 5.341290 2.975380 BFGS: 191 14:38:35 5.268614 2.932937 BFGS: 192 14:38:35 5.197308 2.891342 BFGS: 193 14:38:35 5.127354 2.850575 BFGS: 194 14:38:35 5.058734 2.810615 BFGS: 195 14:38:35 4.991430 2.771443 BFGS: 196 14:38:35 4.925426 2.733039 BFGS: 197 14:38:36 4.860704 2.695385 BFGS: 198 14:38:36 4.797249 2.658463 BFGS: 199 14:38:36 4.735043 2.622254 BFGS: 200 14:38:36 4.674071 2.586742 BFGS: 201 14:38:36 4.614317 2.551909 BFGS: 202 14:38:36 4.555766 2.517740 BFGS: 203 14:38:36 4.498404 2.484219 BFGS: 204 14:38:36 4.442214 2.451329 BFGS: 205 14:38:36 4.387182 2.419057 BFGS: 206 14:38:36 4.333295 2.387387 BFGS: 207 14:38:36 4.280538 2.356304 BFGS: 208 14:38:36 4.228897 2.325795 BFGS: 209 14:38:36 4.178359 2.295846 BFGS: 210 14:38:36 4.128911 2.266445 BFGS: 211 14:38:36 4.080538 2.237577 BFGS: 212 14:38:36 4.033229 2.209230 BFGS: 213 14:38:36 3.986971 2.181393 BFGS: 214 14:38:36 3.941751 2.154052 BFGS: 215 14:38:36 3.897557 2.127196 BFGS: 216 14:38:36 3.854377 2.100814 BFGS: 217 14:38:36 3.812198 2.074894 BFGS: 218 14:38:36 3.771010 2.049426 BFGS: 219 14:38:36 3.730800 2.024399 BFGS: 220 14:38:36 3.691558 1.999802 BFGS: 221 14:38:36 3.653272 1.975625 BFGS: 222 14:38:36 3.615931 1.952019 BFGS: 223 14:38:36 3.579389 1.930762 BFGS: 224 14:38:36 3.543557 1.909898 BFGS: 225 14:38:36 3.508425 1.889419 BFGS: 226 14:38:36 3.473985 1.869315 BFGS: 227 14:38:36 3.440228 1.849577 BFGS: 228 14:38:36 3.407145 1.830196 BFGS: 229 14:38:36 3.374729 1.811165 BFGS: 230 14:38:36 3.342971 1.792473 BFGS: 231 14:38:36 3.311862 1.774115 BFGS: 232 14:38:36 3.281396 1.756080 BFGS: 233 14:38:36 3.251564 1.738362 BFGS: 234 14:38:36 3.222358 1.720954 BFGS: 235 14:38:36 3.193771 1.703847 BFGS: 236 14:38:36 3.165795 1.687034 BFGS: 237 14:38:36 3.138423 1.670509 BFGS: 238 14:38:36 3.111584 1.654266 BFGS: 239 14:38:36 3.085116 1.638320 BFGS: 240 14:38:36 3.058922 1.622683 BFGS: 241 14:38:36 3.032999 1.607348 BFGS: 242 14:38:36 3.007341 1.592307 BFGS: 243 14:38:36 2.981946 1.577553 BFGS: 244 14:38:36 2.956809 1.563079 BFGS: 245 14:38:36 2.931926 1.548877 BFGS: 246 14:38:36 2.907294 1.534942 BFGS: 247 14:38:36 2.882908 1.521266 BFGS: 248 14:38:36 2.858767 1.507844 BFGS: 249 14:38:36 2.834865 1.494668 BFGS: 250 14:38:36 2.811199 1.481734 BFGS: 251 14:38:36 2.787767 1.469035 BFGS: 252 14:38:36 2.764565 1.456566 BFGS: 253 14:38:36 2.741589 1.444320 BFGS: 254 14:38:36 2.718837 1.432293 BFGS: 255 14:38:36 2.696305 1.420480 BFGS: 256 14:38:36 2.673990 1.408875 BFGS: 257 14:38:36 2.651890 1.397473 BFGS: 258 14:38:36 2.630002 1.386270 BFGS: 259 14:38:36 2.608322 1.375260 BFGS: 260 14:38:36 2.586848 1.364440 BFGS: 261 14:38:36 2.565578 1.353804 BFGS: 262 14:38:36 2.544508 1.343348 BFGS: 263 14:38:36 2.523636 1.333069 BFGS: 264 14:38:36 2.502959 1.322961 BFGS: 265 14:38:36 2.482475 1.313022 BFGS: 266 14:38:36 2.462182 1.303246 BFGS: 267 14:38:36 2.442077 1.293630 BFGS: 268 14:38:36 2.422158 1.284171 BFGS: 269 14:38:36 2.402421 1.274865 BFGS: 270 14:38:36 2.382867 1.265708 BFGS: 271 14:38:36 2.363490 1.256697 BFGS: 272 14:38:36 2.344291 1.247828 BFGS: 273 14:38:36 2.325266 1.239099 BFGS: 274 14:38:36 2.306414 1.230505 BFGS: 275 14:38:36 2.287732 1.222045 BFGS: 276 14:38:36 2.269218 1.213714 BFGS: 277 14:38:36 2.250871 1.205511 BFGS: 278 14:38:36 2.232689 1.197431 BFGS: 279 14:38:36 2.214669 1.189473 BFGS: 280 14:38:36 2.196809 1.181633 BFGS: 281 14:38:36 2.179109 1.173909 BFGS: 282 14:38:36 2.161565 1.166298 BFGS: 283 14:38:36 2.144177 1.158798 BFGS: 284 14:38:36 2.126942 1.151407 BFGS: 285 14:38:36 2.109860 1.144121 BFGS: 286 14:38:36 2.092927 1.136939 BFGS: 287 14:38:36 2.076143 1.129858 BFGS: 288 14:38:36 2.059506 1.122876 BFGS: 289 14:38:36 2.043014 1.115991 BFGS: 290 14:38:36 2.026666 1.109200 BFGS: 291 14:38:36 2.010460 1.102502 BFGS: 292 14:38:36 1.994395 1.095895 BFGS: 293 14:38:36 1.978469 1.089377 BFGS: 294 14:38:36 1.962680 1.082945 BFGS: 295 14:38:36 1.947029 1.076598 BFGS: 296 14:38:36 1.931512 1.070334 BFGS: 297 14:38:36 1.916129 1.064151 BFGS: 298 14:38:36 1.900878 1.058048 BFGS: 299 14:38:36 1.885758 1.052022 BFGS: 300 14:38:36 1.870767 1.046073 BFGS: 301 14:38:36 1.855905 1.040198 BFGS: 302 14:38:36 1.841170 1.034396 BFGS: 303 14:38:36 1.826561 1.028666 BFGS: 304 14:38:36 1.812076 1.023006 BFGS: 305 14:38:36 1.797714 1.017413 BFGS: 306 14:38:36 1.783475 1.011888 BFGS: 307 14:38:36 1.769357 1.006429 BFGS: 308 14:38:36 1.755359 1.001034 BFGS: 309 14:38:36 1.741479 0.995702 BFGS: 310 14:38:36 1.727717 0.990431 BFGS: 311 14:38:36 1.714072 0.985221 BFGS: 312 14:38:36 1.700542 0.980069 BFGS: 313 14:38:36 1.687126 0.974976 BFGS: 314 14:38:36 1.673824 0.969940 BFGS: 315 14:38:36 1.660634 0.964959 BFGS: 316 14:38:36 1.647555 0.960032 BFGS: 317 14:38:36 1.634587 0.955159 BFGS: 318 14:38:36 1.621728 0.950338 BFGS: 319 14:38:36 1.608978 0.945569 BFGS: 320 14:38:36 1.596335 0.940849 BFGS: 321 14:38:36 1.583798 0.936179 BFGS: 322 14:38:36 1.571368 0.931557 BFGS: 323 14:38:36 1.559041 0.926983 BFGS: 324 14:38:36 1.546819 0.922454 BFGS: 325 14:38:36 1.534699 0.917971 BFGS: 326 14:38:36 1.522682 0.913533 BFGS: 327 14:38:36 1.510766 0.909139 BFGS: 328 14:38:36 1.498950 0.904787 BFGS: 329 14:38:36 1.487233 0.900477 BFGS: 330 14:38:36 1.475616 0.896209 BFGS: 331 14:38:36 1.464096 0.891981 BFGS: 332 14:38:36 1.452673 0.887792 BFGS: 333 14:38:36 1.441347 0.883643 BFGS: 334 14:38:36 1.430116 0.879531 BFGS: 335 14:38:36 1.418980 0.875458 BFGS: 336 14:38:36 1.407938 0.871420 BFGS: 337 14:38:36 1.396989 0.867419 BFGS: 338 14:38:36 1.386133 0.863454 BFGS: 339 14:38:36 1.375369 0.859523 BFGS: 340 14:38:36 1.364696 0.855626 BFGS: 341 14:38:36 1.354113 0.851762 BFGS: 342 14:38:36 1.343620 0.847932 BFGS: 343 14:38:36 1.333216 0.844133 BFGS: 344 14:38:36 1.322900 0.840366 BFGS: 345 14:38:36 1.312673 0.836631 BFGS: 346 14:38:36 1.302532 0.832926 BFGS: 347 14:38:36 1.292477 0.829251 BFGS: 348 14:38:36 1.282509 0.825605 BFGS: 349 14:38:36 1.272625 0.821988 BFGS: 350 14:38:36 1.262827 0.818400 BFGS: 351 14:38:36 1.253112 0.814839 BFGS: 352 14:38:36 1.243480 0.811306 BFGS: 353 14:38:36 1.233931 0.807800 BFGS: 354 14:38:36 1.224464 0.804320 BFGS: 355 14:38:36 1.215079 0.800867 BFGS: 356 14:38:36 1.205775 0.797439 BFGS: 357 14:38:36 1.196551 0.794036 BFGS: 358 14:38:36 1.187407 0.790657 BFGS: 359 14:38:36 1.178342 0.787303 BFGS: 360 14:38:36 1.169356 0.783973 BFGS: 361 14:38:36 1.160448 0.780667 BFGS: 362 14:38:36 1.151617 0.777383 BFGS: 363 14:38:36 1.142864 0.774122 BFGS: 364 14:38:36 1.134188 0.770883 BFGS: 365 14:38:36 1.125587 0.767667 BFGS: 366 14:38:36 1.117062 0.764472 BFGS: 367 14:38:36 1.108612 0.761298 BFGS: 368 14:38:36 1.100237 0.758145 BFGS: 369 14:38:36 1.091936 0.755012 BFGS: 370 14:38:36 1.083708 0.751900 BFGS: 371 14:38:36 1.075553 0.748807 BFGS: 372 14:38:36 1.067472 0.745734 BFGS: 373 14:38:36 1.059462 0.742681 BFGS: 374 14:38:36 1.051524 0.739646 BFGS: 375 14:38:36 1.043657 0.736630 BFGS: 376 14:38:36 1.035860 0.733632 BFGS: 377 14:38:36 1.028135 0.730653 BFGS: 378 14:38:36 1.020479 0.727691 BFGS: 379 14:38:36 1.012892 0.724747 BFGS: 380 14:38:36 1.005374 0.721820 BFGS: 381 14:38:36 0.997925 0.718909 BFGS: 382 14:38:36 0.990545 0.716016 BFGS: 383 14:38:36 0.983226 0.712404 BFGS: 384 14:38:36 0.975949 0.708396 BFGS: 385 14:38:36 0.968714 0.704413 BFGS: 386 14:38:36 0.961520 0.700454 BFGS: 387 14:38:36 0.954367 0.696520 BFGS: 388 14:38:36 0.947255 0.692609 BFGS: 389 14:38:36 0.940183 0.688723 BFGS: 390 14:38:36 0.933152 0.684860 BFGS: 391 14:38:36 0.926160 0.681020 BFGS: 392 14:38:36 0.919208 0.677202 BFGS: 393 14:38:36 0.912295 0.673408 BFGS: 394 14:38:36 0.905422 0.669635 BFGS: 395 14:38:37 0.898587 0.665885 BFGS: 396 14:38:37 0.891792 0.662157 BFGS: 397 14:38:37 0.885034 0.658450 BFGS: 398 14:38:37 0.878316 0.654764 BFGS: 399 14:38:37 0.871635 0.651100 BFGS: 400 14:38:37 0.864992 0.647456 BFGS: 401 14:38:37 0.858386 0.643833 BFGS: 402 14:38:37 0.851818 0.640231 BFGS: 403 14:38:37 0.845288 0.636648 BFGS: 404 14:38:37 0.838794 0.633086 BFGS: 405 14:38:37 0.832337 0.629543 BFGS: 406 14:38:37 0.825917 0.626019 BFGS: 407 14:38:37 0.819533 0.622515 BFGS: 408 14:38:37 0.813185 0.619030 BFGS: 409 14:38:37 0.806873 0.615564 BFGS: 410 14:38:37 0.800597 0.612116 BFGS: 411 14:38:37 0.794356 0.608687 BFGS: 412 14:38:37 0.788151 0.605277 BFGS: 413 14:38:37 0.781981 0.601884 BFGS: 414 14:38:37 0.775846 0.598509 BFGS: 415 14:38:37 0.769745 0.595152 BFGS: 416 14:38:37 0.763680 0.591813 BFGS: 417 14:38:37 0.757649 0.588491 BFGS: 418 14:38:37 0.751652 0.585186 BFGS: 419 14:38:37 0.745689 0.581898 BFGS: 420 14:38:37 0.739760 0.578627 BFGS: 421 14:38:37 0.733865 0.575373 BFGS: 422 14:38:37 0.728003 0.572135 BFGS: 423 14:38:37 0.722175 0.568914 BFGS: 424 14:38:37 0.716380 0.565709 BFGS: 425 14:38:37 0.710618 0.562520 BFGS: 426 14:38:37 0.704888 0.559347 BFGS: 427 14:38:37 0.699192 0.556189 BFGS: 428 14:38:37 0.693528 0.553047 BFGS: 429 14:38:37 0.687896 0.549921 BFGS: 430 14:38:37 0.682297 0.546810 BFGS: 431 14:38:37 0.676729 0.543714 BFGS: 432 14:38:37 0.671194 0.540633 BFGS: 433 14:38:37 0.665690 0.537568 BFGS: 434 14:38:37 0.660218 0.534517 BFGS: 435 14:38:37 0.654777 0.531480 BFGS: 436 14:38:37 0.649368 0.528458 BFGS: 437 14:38:37 0.643989 0.525451 BFGS: 438 14:38:37 0.638642 0.522457 BFGS: 439 14:38:37 0.633325 0.519478 BFGS: 440 14:38:37 0.628039 0.516513 BFGS: 441 14:38:37 0.622783 0.513562 BFGS: 442 14:38:37 0.617558 0.510624 BFGS: 443 14:38:37 0.612363 0.507700 BFGS: 444 14:38:37 0.607199 0.504790 BFGS: 445 14:38:37 0.602064 0.501893 BFGS: 446 14:38:37 0.596959 0.499010 BFGS: 447 14:38:37 0.591883 0.496139 BFGS: 448 14:38:37 0.586837 0.493282 BFGS: 449 14:38:37 0.581821 0.490438 BFGS: 450 14:38:37 0.576833 0.487606 BFGS: 451 14:38:37 0.571875 0.484788 BFGS: 452 14:38:37 0.566946 0.481982 BFGS: 453 14:38:37 0.562046 0.479189 BFGS: 454 14:38:37 0.557174 0.476408 BFGS: 455 14:38:37 0.552331 0.473639 BFGS: 456 14:38:37 0.547516 0.470883 BFGS: 457 14:38:37 0.542730 0.468139 BFGS: 458 14:38:37 0.537972 0.465407 BFGS: 459 14:38:37 0.533242 0.462687 BFGS: 460 14:38:37 0.528540 0.459978 BFGS: 461 14:38:37 0.523865 0.457282 BFGS: 462 14:38:37 0.519219 0.454597 BFGS: 463 14:38:37 0.514600 0.451924 BFGS: 464 14:38:37 0.510008 0.449263 BFGS: 465 14:38:37 0.505444 0.446613 BFGS: 466 14:38:37 0.500907 0.443974 BFGS: 467 14:38:37 0.496397 0.441347 BFGS: 468 14:38:37 0.491914 0.438730 BFGS: 469 14:38:37 0.487458 0.436125 BFGS: 470 14:38:37 0.483028 0.433531 BFGS: 471 14:38:37 0.478626 0.430948 BFGS: 472 14:38:37 0.474249 0.428376 BFGS: 473 14:38:37 0.469899 0.425814 BFGS: 474 14:38:37 0.465576 0.423264 BFGS: 475 14:38:37 0.461278 0.420723 BFGS: 476 14:38:37 0.457007 0.418194 BFGS: 477 14:38:37 0.452762 0.415675 BFGS: 478 14:38:37 0.448542 0.413166 BFGS: 479 14:38:37 0.444348 0.410668 BFGS: 480 14:38:37 0.440180 0.408180 BFGS: 481 14:38:37 0.436037 0.405702 BFGS: 482 14:38:37 0.431920 0.403234 BFGS: 483 14:38:37 0.427828 0.400776 BFGS: 484 14:38:37 0.423761 0.398329 BFGS: 485 14:38:37 0.419719 0.395891 BFGS: 486 14:38:37 0.415703 0.393463 BFGS: 487 14:38:37 0.411711 0.391045 BFGS: 488 14:38:37 0.407744 0.388636 BFGS: 489 14:38:37 0.403801 0.386237 BFGS: 490 14:38:37 0.399883 0.383848 BFGS: 491 14:38:37 0.395990 0.381468 BFGS: 492 14:38:37 0.392121 0.379098 BFGS: 493 14:38:37 0.388276 0.376737 BFGS: 494 14:38:37 0.384456 0.374386 BFGS: 495 14:38:37 0.380659 0.372043 BFGS: 496 14:38:37 0.376887 0.369710 BFGS: 497 14:38:37 0.373138 0.367386 BFGS: 498 14:38:37 0.369414 0.365072 BFGS: 499 14:38:37 0.365712 0.362766 BFGS: 500 14:38:37 0.362035 0.360469 BFGS: 501 14:38:37 0.358381 0.358181 BFGS: 502 14:38:37 0.354750 0.355902 BFGS: 503 14:38:37 0.351143 0.353632 BFGS: 504 14:38:37 0.347559 0.351371 BFGS: 505 14:38:37 0.343998 0.349118 BFGS: 506 14:38:37 0.340460 0.346874 BFGS: 507 14:38:37 0.336946 0.344638 BFGS: 508 14:38:37 0.333454 0.342411 BFGS: 509 14:38:37 0.329984 0.340193 BFGS: 510 14:38:37 0.326538 0.337983 BFGS: 511 14:38:37 0.323114 0.335781 BFGS: 512 14:38:37 0.319712 0.333588 BFGS: 513 14:38:37 0.316333 0.331402 BFGS: 514 14:38:37 0.312977 0.329226 BFGS: 515 14:38:37 0.309642 0.327057 BFGS: 516 14:38:37 0.306330 0.324896 BFGS: 517 14:38:37 0.303040 0.322744 BFGS: 518 14:38:37 0.299772 0.320599 BFGS: 519 14:38:37 0.296526 0.318463 BFGS: 520 14:38:37 0.293301 0.316334 BFGS: 521 14:38:37 0.290098 0.314214 BFGS: 522 14:38:37 0.286917 0.312101 BFGS: 523 14:38:37 0.283758 0.309996 BFGS: 524 14:38:37 0.280620 0.307898 BFGS: 525 14:38:37 0.277504 0.305809 BFGS: 526 14:38:37 0.274408 0.303727 BFGS: 527 14:38:37 0.271335 0.301652 BFGS: 528 14:38:37 0.268282 0.299586 BFGS: 529 14:38:37 0.265250 0.297526 BFGS: 530 14:38:37 0.262240 0.295475 BFGS: 531 14:38:37 0.259250 0.293430 BFGS: 532 14:38:37 0.256281 0.291393 BFGS: 533 14:38:37 0.253333 0.289364 BFGS: 534 14:38:37 0.250406 0.287341 BFGS: 535 14:38:37 0.247499 0.285326 BFGS: 536 14:38:37 0.244613 0.283319 BFGS: 537 14:38:37 0.241748 0.281318 BFGS: 538 14:38:37 0.238903 0.279325 BFGS: 539 14:38:37 0.236078 0.277338 BFGS: 540 14:38:37 0.233273 0.275359 BFGS: 541 14:38:37 0.230489 0.273387 BFGS: 542 14:38:37 0.227725 0.271421 BFGS: 543 14:38:37 0.224980 0.269463 BFGS: 544 14:38:37 0.222256 0.267512 BFGS: 545 14:38:37 0.219552 0.265567 BFGS: 546 14:38:37 0.216867 0.263629 BFGS: 547 14:38:37 0.214202 0.261698 BFGS: 548 14:38:37 0.211557 0.259774 BFGS: 549 14:38:37 0.208932 0.257857 BFGS: 550 14:38:37 0.206326 0.255946 BFGS: 551 14:38:37 0.203739 0.254042 BFGS: 552 14:38:37 0.201172 0.252144 BFGS: 553 14:38:37 0.198625 0.250253 BFGS: 554 14:38:37 0.196096 0.248369 BFGS: 555 14:38:37 0.193587 0.246491 BFGS: 556 14:38:37 0.191097 0.244619 BFGS: 557 14:38:37 0.188626 0.242754 BFGS: 558 14:38:37 0.186174 0.240896 BFGS: 559 14:38:37 0.183741 0.239043 BFGS: 560 14:38:37 0.181326 0.237197 BFGS: 561 14:38:37 0.178931 0.235358 BFGS: 562 14:38:37 0.176554 0.233524 BFGS: 563 14:38:37 0.174196 0.231697 BFGS: 564 14:38:37 0.171856 0.229876 BFGS: 565 14:38:37 0.169536 0.228061 BFGS: 566 14:38:37 0.167233 0.226253 BFGS: 567 14:38:37 0.164949 0.224450 BFGS: 568 14:38:37 0.162683 0.222654 BFGS: 569 14:38:37 0.160436 0.220863 BFGS: 570 14:38:37 0.158207 0.219079 BFGS: 571 14:38:37 0.155996 0.217300 BFGS: 572 14:38:37 0.153803 0.215528 BFGS: 573 14:38:37 0.151628 0.213761 BFGS: 574 14:38:37 0.149471 0.212000 BFGS: 575 14:38:37 0.147332 0.210245 BFGS: 576 14:38:37 0.145210 0.208496 BFGS: 577 14:38:37 0.143107 0.206753 BFGS: 578 14:38:37 0.141021 0.205015 BFGS: 579 14:38:37 0.138953 0.203283 BFGS: 580 14:38:37 0.136903 0.201557 BFGS: 581 14:38:37 0.134870 0.199837 BFGS: 582 14:38:37 0.132855 0.198122 BFGS: 583 14:38:37 0.130857 0.196413 BFGS: 584 14:38:37 0.128876 0.194709 BFGS: 585 14:38:37 0.126913 0.193011 BFGS: 586 14:38:37 0.124967 0.191319 BFGS: 587 14:38:37 0.123038 0.189631 BFGS: 588 14:38:37 0.121126 0.187950 BFGS: 589 14:38:37 0.119232 0.186274 BFGS: 590 14:38:37 0.117354 0.184603 BFGS: 591 14:38:37 0.115494 0.182938 BFGS: 592 14:38:37 0.113650 0.181278 BFGS: 593 14:38:37 0.111823 0.179623 BFGS: 594 14:38:38 0.110013 0.177974 BFGS: 595 14:38:38 0.108220 0.176330 BFGS: 596 14:38:38 0.106443 0.174691 BFGS: 597 14:38:38 0.104683 0.173057 BFGS: 598 14:38:38 0.102940 0.171429 BFGS: 599 14:38:38 0.101213 0.169806 BFGS: 600 14:38:38 0.099503 0.168188 BFGS: 601 14:38:38 0.097809 0.166575 BFGS: 602 14:38:38 0.096132 0.164967 BFGS: 603 14:38:38 0.094470 0.163364 BFGS: 604 14:38:38 0.092825 0.161767 BFGS: 605 14:38:38 0.091197 0.160174 BFGS: 606 14:38:38 0.089584 0.158586 BFGS: 607 14:38:38 0.087988 0.157004 BFGS: 608 14:38:38 0.086407 0.155426 BFGS: 609 14:38:38 0.084843 0.153853 BFGS: 610 14:38:38 0.083294 0.152285 BFGS: 611 14:38:38 0.081762 0.150722 BFGS: 612 14:38:38 0.080245 0.149164 BFGS: 613 14:38:38 0.078744 0.147611 BFGS: 614 14:38:38 0.077259 0.146062 BFGS: 615 14:38:38 0.075789 0.144518 BFGS: 616 14:38:38 0.074336 0.142979 BFGS: 617 14:38:38 0.072897 0.141445 BFGS: 618 14:38:38 0.071475 0.139916 BFGS: 619 14:38:38 0.070068 0.138391 BFGS: 620 14:38:38 0.068676 0.136871 BFGS: 621 14:38:38 0.067300 0.135355 BFGS: 622 14:38:38 0.065939 0.133844 BFGS: 623 14:38:38 0.064593 0.132338 BFGS: 624 14:38:38 0.063263 0.130836 BFGS: 625 14:38:38 0.061948 0.129339 BFGS: 626 14:38:38 0.060648 0.127847 BFGS: 627 14:38:38 0.059363 0.126358 BFGS: 628 14:38:38 0.058093 0.124875 BFGS: 629 14:38:38 0.056838 0.123396 BFGS: 630 14:38:38 0.055598 0.121921 BFGS: 631 14:38:38 0.054374 0.120451 BFGS: 632 14:38:38 0.053164 0.118985 BFGS: 633 14:38:38 0.051968 0.117524 BFGS: 634 14:38:38 0.050788 0.116067 BFGS: 635 14:38:38 0.049623 0.114614 BFGS: 636 14:38:38 0.048472 0.113165 BFGS: 637 14:38:38 0.047336 0.111721 BFGS: 638 14:38:38 0.046214 0.110282 BFGS: 639 14:38:38 0.045107 0.108846 BFGS: 640 14:38:38 0.044014 0.107415 BFGS: 641 14:38:38 0.042936 0.105988 BFGS: 642 14:38:38 0.041873 0.104565 BFGS: 643 14:38:38 0.040824 0.103146 BFGS: 644 14:38:38 0.039789 0.101732 BFGS: 645 14:38:38 0.038768 0.100322 BFGS: 646 14:38:38 0.037762 0.098915 BFGS: 647 14:38:38 0.036770 0.097513 BFGS: 648 14:38:38 0.035792 0.096115 BFGS: 649 14:38:38 0.034829 0.094721 BFGS: 650 14:38:38 0.033879 0.093332 BFGS: 651 14:38:38 0.032943 0.091946 BFGS: 652 14:38:38 0.032022 0.090564 BFGS: 653 14:38:38 0.031114 0.089186 BFGS: 654 14:38:38 0.030221 0.087812 BFGS: 655 14:38:38 0.029341 0.086442 BFGS: 656 14:38:38 0.028475 0.085076 BFGS: 657 14:38:38 0.027623 0.083714 BFGS: 658 14:38:38 0.026784 0.082356 BFGS: 659 14:38:38 0.025960 0.081002 BFGS: 660 14:38:38 0.025149 0.079652 BFGS: 661 14:38:38 0.024352 0.078305 BFGS: 662 14:38:38 0.023568 0.076963 BFGS: 663 14:38:38 0.022798 0.075624 BFGS: 664 14:38:38 0.022041 0.074289 BFGS: 665 14:38:38 0.021298 0.072958 BFGS: 666 14:38:38 0.020568 0.071630 BFGS: 667 14:38:38 0.019852 0.070306 BFGS: 668 14:38:38 0.019149 0.068986 BFGS: 669 14:38:38 0.018460 0.067670 BFGS: 670 14:38:38 0.017783 0.066357 BFGS: 671 14:38:38 0.017120 0.065049 BFGS: 672 14:38:38 0.016471 0.063743 BFGS: 673 14:38:38 0.015834 0.062442 BFGS: 674 14:38:38 0.015211 0.061144 BFGS: 675 14:38:38 0.014600 0.059849 BFGS: 676 14:38:38 0.014003 0.058559 BFGS: 677 14:38:38 0.013419 0.057272 BFGS: 678 14:38:38 0.012847 0.055988 BFGS: 679 14:38:38 0.012289 0.054708 BFGS: 680 14:38:38 0.011743 0.053431 BFGS: 681 14:38:38 0.011211 0.052158 BFGS: 682 14:38:38 0.010691 0.050889 BFGS: 683 14:38:38 0.010184 0.049623 BFGS: 684 14:38:38 0.009690 0.048360 BFGS: 685 14:38:38 0.009209 0.047101 BFGS: 686 14:38:38 0.008740 0.045846 BFGS: 687 14:38:38 0.008284 0.044594 BFGS: 688 14:38:38 0.007841 0.043345 BFGS: 689 14:38:38 0.007410 0.042099 BFGS: 690 14:38:38 0.006991 0.040857 BFGS: 691 14:38:38 0.006586 0.039619 BFGS: 692 14:38:38 0.006192 0.038384 BFGS: 693 14:38:38 0.005812 0.037152 BFGS: 694 14:38:38 0.005443 0.035923 BFGS: 695 14:38:38 0.005087 0.034698 BFGS: 696 14:38:38 0.004744 0.033476 BFGS: 697 14:38:38 0.004412 0.032257 BFGS: 698 14:38:38 0.004093 0.031041 BFGS: 699 14:38:38 0.003786 0.029829 BFGS: 700 14:38:38 0.003492 0.028620 BFGS: 701 14:38:38 0.003209 0.027414 BFGS: 702 14:38:38 0.002939 0.026212 BFGS: 703 14:38:38 0.002681 0.025012 BFGS: 704 14:38:38 0.002435 0.023816 BFGS: 705 14:38:38 0.002201 0.022623 BFGS: 706 14:38:38 0.001979 0.021433 BFGS: 707 14:38:38 0.001769 0.020247 BFGS: 708 14:38:38 0.001571 0.019063 BFGS: 709 14:38:38 0.001385 0.017882 BFGS: 710 14:38:38 0.001210 0.016705 BFGS: 711 14:38:38 0.001048 0.015531 BFGS: 712 14:38:38 0.000897 0.014359 BFGS: 713 14:38:38 0.000759 0.013191 BFGS: 714 14:38:38 0.000632 0.012026 BFGS: 715 14:38:38 0.000516 0.010864 BFGS: 716 14:38:38 0.000413 0.009705 BFGS: 717 14:38:38 0.000321 0.008549 BFGS: 718 14:38:38 0.000241 0.007396 BFGS: 719 14:38:38 0.000172 0.006245 BFGS: 720 14:38:38 0.000115 0.005098 BFGS: 721 14:38:38 0.000069 0.003954 BFGS: 722 14:38:38 0.000035 0.002813 BFGS: 723 14:38:38 0.000012 0.001674 BFGS: 724 14:38:38 0.000001 0.000539 BFGS: 725 14:38:38 0.000000 0.000001 BFGS: 726 14:38:38 0.000000 0.000000 Minimization converged after 726 steps. Maximum force component: 1.8630610961762823e-10 eV/Angstrom Maximum stress component: 2.2310367791355153e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.5832729 ] [0.66666666 0.33333334 0.0832729 ] [0.66666666 0.33333334 0.4167271 ] [0.33333333 0.66666667 0.9167271 ]] cellpar = Cell([[25.35875588958407, -3.849408349912955e-16, 7.252247764014492e-33], [-12.679377944792035, 21.96132680874807, -1.3623509623990944e-33], [6.300774863693104e-33, 5.080939239970301e-32, 29.989126212331588]]) forces = [[-3.45052111e-42 -3.59825093e-42 -1.86306110e-10] [-3.07147913e-42 -9.72171054e-43 -1.86306110e-10] [ 3.07147913e-42 9.72171054e-43 1.86306110e-10] [ 3.45052111e-42 3.59825093e-42 1.86306110e-10]] stress = [-3.45334208e-44 -3.45334208e-44 -2.23103678e-13 1.40351026e-45 -5.90085677e-46 8.84705219e-60] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0