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 16:23:50 499.141036 981.705435 BFGS: 1 16:23:50 341.413636 495.516652 BFGS: 2 16:23:50 329.273056 480.265118 BFGS: 3 16:23:50 315.211146 454.793017 BFGS: 4 16:23:50 300.993153 429.804174 BFGS: 5 16:23:50 287.595727 406.271956 BFGS: 6 16:23:50 274.940559 384.158340 BFGS: 7 16:23:50 262.986554 363.423342 BFGS: 8 16:23:50 251.693513 343.968386 BFGS: 9 16:23:50 241.048615 325.767332 BFGS: 10 16:23:50 231.057844 308.850764 BFGS: 11 16:23:50 221.791236 293.414007 BFGS: 12 16:23:50 213.114966 279.144665 BFGS: 13 16:23:50 204.936331 265.827385 BFGS: 14 16:23:50 197.225712 253.397891 BFGS: 15 16:23:50 189.973947 241.851592 BFGS: 16 16:23:50 183.128277 231.071247 BFGS: 17 16:23:50 176.652817 220.979258 BFGS: 18 16:23:50 170.501446 211.469481 BFGS: 19 16:23:50 164.639737 202.462991 BFGS: 20 16:23:50 159.053512 193.947467 BFGS: 21 16:23:50 153.730591 185.909241 BFGS: 22 16:23:50 148.656882 178.320562 BFGS: 23 16:23:50 143.803719 171.127330 BFGS: 24 16:23:50 139.154200 164.283348 BFGS: 25 16:23:50 134.693870 157.753004 BFGS: 26 16:23:50 130.409647 151.506884 BFGS: 27 16:23:50 126.302101 145.555018 BFGS: 28 16:23:50 122.368208 139.891175 BFGS: 29 16:23:50 118.605989 134.518487 BFGS: 30 16:23:50 115.000340 129.408768 BFGS: 31 16:23:50 111.538998 124.534180 BFGS: 32 16:23:50 108.212357 119.878213 BFGS: 33 16:23:50 105.020421 115.446369 BFGS: 34 16:23:50 101.953135 111.215717 BFGS: 35 16:23:50 99.001940 107.167734 BFGS: 36 16:23:50 96.159033 103.292099 BFGS: 37 16:23:50 93.419115 99.577438 BFGS: 38 16:23:50 90.776233 96.010523 BFGS: 39 16:23:50 88.225165 92.580063 BFGS: 40 16:23:50 85.760207 89.277854 BFGS: 41 16:23:50 83.387319 86.121916 BFGS: 42 16:23:50 81.107176 83.119980 BFGS: 43 16:23:50 78.924363 80.282357 BFGS: 44 16:23:50 76.830587 77.591592 BFGS: 45 16:23:50 74.818816 75.033043 BFGS: 46 16:23:50 72.883024 72.594299 BFGS: 47 16:23:50 71.017994 70.264746 BFGS: 48 16:23:50 69.219174 68.035229 BFGS: 49 16:23:50 67.482557 65.897793 BFGS: 50 16:23:50 65.804588 63.845234 BFGS: 51 16:23:50 64.181854 61.870756 BFGS: 52 16:23:50 62.612504 59.976583 BFGS: 53 16:23:50 61.095477 58.162670 BFGS: 54 16:23:50 59.627894 56.422852 BFGS: 55 16:23:50 58.207171 54.751700 BFGS: 56 16:23:50 56.830968 53.144409 BFGS: 57 16:23:50 55.497166 51.596703 BFGS: 58 16:23:50 54.203831 50.104756 BFGS: 59 16:23:50 52.949195 48.665132 BFGS: 60 16:23:50 51.731635 47.274729 BFGS: 61 16:23:50 50.549632 45.928959 BFGS: 62 16:23:50 49.401433 44.625158 BFGS: 63 16:23:50 48.285455 43.365911 BFGS: 64 16:23:50 47.200046 42.148656 BFGS: 65 16:23:50 46.144539 40.972278 BFGS: 66 16:23:50 45.118255 39.836467 BFGS: 67 16:23:50 44.120122 38.738897 BFGS: 68 16:23:51 43.149140 37.677453 BFGS: 69 16:23:51 42.204373 36.650207 BFGS: 70 16:23:51 41.284945 35.655395 BFGS: 71 16:23:51 40.390033 34.691397 BFGS: 72 16:23:51 39.518864 33.756722 BFGS: 73 16:23:51 38.670707 32.849994 BFGS: 74 16:23:51 37.844874 31.969937 BFGS: 75 16:23:51 37.040715 31.115371 BFGS: 76 16:23:51 36.257612 30.285195 BFGS: 77 16:23:51 35.494888 29.479217 BFGS: 78 16:23:51 34.751877 28.697480 BFGS: 79 16:23:51 34.028507 27.939003 BFGS: 80 16:23:51 33.324139 27.202769 BFGS: 81 16:23:51 32.637982 26.488465 BFGS: 82 16:23:51 31.970010 25.796273 BFGS: 83 16:23:51 31.319647 25.125187 BFGS: 84 16:23:51 30.686345 24.474271 BFGS: 85 16:23:51 30.069589 23.842648 BFGS: 86 16:23:51 29.468893 23.229499 BFGS: 87 16:23:51 28.883793 22.634053 BFGS: 88 16:23:51 28.313852 22.055591 BFGS: 89 16:23:51 27.758646 21.494123 BFGS: 90 16:23:51 27.217343 20.950114 BFGS: 91 16:23:51 26.689210 20.422659 BFGS: 92 16:23:51 26.173959 19.911418 BFGS: 93 16:23:51 25.671232 19.415685 BFGS: 94 16:23:51 25.180684 18.934796 BFGS: 95 16:23:51 24.701988 18.468130 BFGS: 96 16:23:51 24.234833 18.015103 BFGS: 97 16:23:51 23.778919 17.575166 BFGS: 98 16:23:51 23.333964 17.147801 BFGS: 99 16:23:51 22.899693 16.732519 BFGS: 100 16:23:51 22.475840 16.329096 BFGS: 101 16:23:51 22.061812 15.938532 BFGS: 102 16:23:51 21.657536 15.559373 BFGS: 103 16:23:51 21.262758 15.191169 BFGS: 104 16:23:51 20.877224 14.832894 BFGS: 105 16:23:51 20.500422 14.484760 BFGS: 106 16:23:51 20.132106 14.146964 BFGS: 107 16:23:51 19.772104 13.819183 BFGS: 108 16:23:51 19.420191 13.501018 BFGS: 109 16:23:51 19.076153 13.192090 BFGS: 110 16:23:51 18.739785 12.892042 BFGS: 111 16:23:51 18.410890 12.600536 BFGS: 112 16:23:51 18.089212 12.315662 BFGS: 113 16:23:51 17.774311 12.037563 BFGS: 114 16:23:51 17.466056 11.767593 BFGS: 115 16:23:51 17.164273 11.505437 BFGS: 116 16:23:51 16.868795 11.250794 BFGS: 117 16:23:51 16.579464 11.003379 BFGS: 118 16:23:51 16.296127 10.762920 BFGS: 119 16:23:51 16.018637 10.529160 BFGS: 120 16:23:51 15.746853 10.301855 BFGS: 121 16:23:51 15.480640 10.080771 BFGS: 122 16:23:51 15.219867 9.865687 BFGS: 123 16:23:51 14.964409 9.656390 BFGS: 124 16:23:51 14.714145 9.452679 BFGS: 125 16:23:51 14.468958 9.254361 BFGS: 126 16:23:51 14.228736 9.061253 BFGS: 127 16:23:51 13.993371 8.873177 BFGS: 128 16:23:51 13.762757 8.689967 BFGS: 129 16:23:51 13.536794 8.511461 BFGS: 130 16:23:51 13.315350 8.337505 BFGS: 131 16:23:51 13.098108 8.168045 BFGS: 132 16:23:51 12.884952 8.003034 BFGS: 133 16:23:51 12.675794 7.842322 BFGS: 134 16:23:51 12.470550 7.685767 BFGS: 135 16:23:51 12.269141 7.533232 BFGS: 136 16:23:51 12.071487 7.384585 BFGS: 137 16:23:51 11.877514 7.239702 BFGS: 138 16:23:51 11.687147 7.098461 BFGS: 139 16:23:51 11.500316 6.960748 BFGS: 140 16:23:51 11.316952 6.826451 BFGS: 141 16:23:51 11.136988 6.695463 BFGS: 142 16:23:51 10.960334 6.569357 BFGS: 143 16:23:51 10.786849 6.446946 BFGS: 144 16:23:51 10.616465 6.327571 BFGS: 145 16:23:51 10.449125 6.211139 BFGS: 146 16:23:51 10.284772 6.097561 BFGS: 147 16:23:51 10.123352 5.986751 BFGS: 148 16:23:51 9.964813 5.878627 BFGS: 149 16:23:51 9.809103 5.773108 BFGS: 150 16:23:51 9.656171 5.670117 BFGS: 151 16:23:51 9.505970 5.569582 BFGS: 152 16:23:51 9.358451 5.471431 BFGS: 153 16:23:51 9.213569 5.375594 BFGS: 154 16:23:51 9.071279 5.282007 BFGS: 155 16:23:51 8.931537 5.190604 BFGS: 156 16:23:51 8.794299 5.101324 BFGS: 157 16:23:51 8.659526 5.014107 BFGS: 158 16:23:51 8.527175 4.928896 BFGS: 159 16:23:51 8.397208 4.845635 BFGS: 160 16:23:51 8.269586 4.764270 BFGS: 161 16:23:51 8.144271 4.684749 BFGS: 162 16:23:51 8.021226 4.607022 BFGS: 163 16:23:51 7.900416 4.531041 BFGS: 164 16:23:51 7.781806 4.456757 BFGS: 165 16:23:51 7.665360 4.384126 BFGS: 166 16:23:51 7.551047 4.313103 BFGS: 167 16:23:51 7.438832 4.243646 BFGS: 168 16:23:51 7.328660 4.174847 BFGS: 169 16:23:51 7.220402 4.106992 BFGS: 170 16:23:51 7.114026 4.040640 BFGS: 171 16:23:51 7.009502 3.975752 BFGS: 172 16:23:51 6.906802 3.912287 BFGS: 173 16:23:51 6.805899 3.850209 BFGS: 174 16:23:51 6.706764 3.789480 BFGS: 175 16:23:51 6.609372 3.730065 BFGS: 176 16:23:51 6.513697 3.671930 BFGS: 177 16:23:51 6.419713 3.615041 BFGS: 178 16:23:51 6.327397 3.559366 BFGS: 179 16:23:51 6.236723 3.504873 BFGS: 180 16:23:51 6.147668 3.451531 BFGS: 181 16:23:51 6.060209 3.399313 BFGS: 182 16:23:51 5.974322 3.348187 BFGS: 183 16:23:51 5.889987 3.298128 BFGS: 184 16:23:51 5.807181 3.249108 BFGS: 185 16:23:51 5.725882 3.201100 BFGS: 186 16:23:51 5.646071 3.154079 BFGS: 187 16:23:51 5.567726 3.108020 BFGS: 188 16:23:51 5.490827 3.062899 BFGS: 189 16:23:51 5.415355 3.018694 BFGS: 190 16:23:51 5.341290 2.975380 BFGS: 191 16:23:51 5.268614 2.932937 BFGS: 192 16:23:51 5.197308 2.891342 BFGS: 193 16:23:51 5.127354 2.850575 BFGS: 194 16:23:51 5.058734 2.810615 BFGS: 195 16:23:51 4.991430 2.771443 BFGS: 196 16:23:51 4.925426 2.733039 BFGS: 197 16:23:51 4.860704 2.695385 BFGS: 198 16:23:51 4.797249 2.658463 BFGS: 199 16:23:51 4.735043 2.622254 BFGS: 200 16:23:51 4.674071 2.586742 BFGS: 201 16:23:51 4.614317 2.551909 BFGS: 202 16:23:51 4.555766 2.517740 BFGS: 203 16:23:51 4.498404 2.484219 BFGS: 204 16:23:51 4.442214 2.451329 BFGS: 205 16:23:51 4.387182 2.419057 BFGS: 206 16:23:51 4.333295 2.387387 BFGS: 207 16:23:51 4.280538 2.356304 BFGS: 208 16:23:51 4.228897 2.325795 BFGS: 209 16:23:51 4.178359 2.295846 BFGS: 210 16:23:51 4.128911 2.266445 BFGS: 211 16:23:51 4.080538 2.237577 BFGS: 212 16:23:51 4.033229 2.209230 BFGS: 213 16:23:51 3.986971 2.181393 BFGS: 214 16:23:51 3.941751 2.154052 BFGS: 215 16:23:51 3.897557 2.127196 BFGS: 216 16:23:51 3.854377 2.100814 BFGS: 217 16:23:51 3.812198 2.074894 BFGS: 218 16:23:51 3.771010 2.049426 BFGS: 219 16:23:51 3.730800 2.024399 BFGS: 220 16:23:51 3.691558 1.999802 BFGS: 221 16:23:51 3.653272 1.975625 BFGS: 222 16:23:51 3.615931 1.952019 BFGS: 223 16:23:51 3.579389 1.930762 BFGS: 224 16:23:51 3.543557 1.909898 BFGS: 225 16:23:51 3.508425 1.889419 BFGS: 226 16:23:51 3.473985 1.869315 BFGS: 227 16:23:51 3.440228 1.849577 BFGS: 228 16:23:51 3.407145 1.830196 BFGS: 229 16:23:51 3.374729 1.811165 BFGS: 230 16:23:51 3.342971 1.792473 BFGS: 231 16:23:51 3.311862 1.774115 BFGS: 232 16:23:51 3.281396 1.756080 BFGS: 233 16:23:51 3.251564 1.738362 BFGS: 234 16:23:51 3.222358 1.720954 BFGS: 235 16:23:51 3.193771 1.703847 BFGS: 236 16:23:51 3.165795 1.687034 BFGS: 237 16:23:51 3.138423 1.670509 BFGS: 238 16:23:51 3.111584 1.654266 BFGS: 239 16:23:51 3.085116 1.638320 BFGS: 240 16:23:51 3.058922 1.622683 BFGS: 241 16:23:51 3.032999 1.607348 BFGS: 242 16:23:51 3.007341 1.592307 BFGS: 243 16:23:51 2.981946 1.577553 BFGS: 244 16:23:51 2.956809 1.563079 BFGS: 245 16:23:51 2.931926 1.548877 BFGS: 246 16:23:51 2.907294 1.534942 BFGS: 247 16:23:51 2.882908 1.521266 BFGS: 248 16:23:51 2.858767 1.507844 BFGS: 249 16:23:51 2.834865 1.494668 BFGS: 250 16:23:51 2.811199 1.481734 BFGS: 251 16:23:51 2.787767 1.469035 BFGS: 252 16:23:51 2.764565 1.456566 BFGS: 253 16:23:51 2.741589 1.444320 BFGS: 254 16:23:52 2.718837 1.432293 BFGS: 255 16:23:52 2.696305 1.420480 BFGS: 256 16:23:52 2.673990 1.408875 BFGS: 257 16:23:52 2.651890 1.397473 BFGS: 258 16:23:52 2.630002 1.386270 BFGS: 259 16:23:52 2.608322 1.375260 BFGS: 260 16:23:52 2.586848 1.364440 BFGS: 261 16:23:52 2.565578 1.353804 BFGS: 262 16:23:52 2.544508 1.343348 BFGS: 263 16:23:52 2.523636 1.333069 BFGS: 264 16:23:52 2.502959 1.322961 BFGS: 265 16:23:52 2.482475 1.313022 BFGS: 266 16:23:52 2.462182 1.303246 BFGS: 267 16:23:52 2.442077 1.293630 BFGS: 268 16:23:52 2.422158 1.284171 BFGS: 269 16:23:52 2.402421 1.274865 BFGS: 270 16:23:52 2.382867 1.265708 BFGS: 271 16:23:52 2.363490 1.256697 BFGS: 272 16:23:52 2.344291 1.247828 BFGS: 273 16:23:52 2.325266 1.239099 BFGS: 274 16:23:52 2.306414 1.230505 BFGS: 275 16:23:52 2.287732 1.222045 BFGS: 276 16:23:52 2.269218 1.213714 BFGS: 277 16:23:52 2.250871 1.205511 BFGS: 278 16:23:52 2.232689 1.197431 BFGS: 279 16:23:52 2.214669 1.189473 BFGS: 280 16:23:52 2.196809 1.181633 BFGS: 281 16:23:52 2.179109 1.173909 BFGS: 282 16:23:52 2.161565 1.166298 BFGS: 283 16:23:52 2.144177 1.158798 BFGS: 284 16:23:52 2.126942 1.151407 BFGS: 285 16:23:52 2.109860 1.144121 BFGS: 286 16:23:52 2.092927 1.136939 BFGS: 287 16:23:52 2.076143 1.129858 BFGS: 288 16:23:52 2.059506 1.122876 BFGS: 289 16:23:52 2.043014 1.115991 BFGS: 290 16:23:52 2.026666 1.109200 BFGS: 291 16:23:52 2.010460 1.102502 BFGS: 292 16:23:52 1.994395 1.095895 BFGS: 293 16:23:52 1.978469 1.089377 BFGS: 294 16:23:52 1.962680 1.082945 BFGS: 295 16:23:52 1.947029 1.076598 BFGS: 296 16:23:52 1.931512 1.070334 BFGS: 297 16:23:52 1.916129 1.064151 BFGS: 298 16:23:52 1.900878 1.058048 BFGS: 299 16:23:52 1.885758 1.052022 BFGS: 300 16:23:52 1.870767 1.046073 BFGS: 301 16:23:52 1.855905 1.040198 BFGS: 302 16:23:52 1.841170 1.034396 BFGS: 303 16:23:52 1.826561 1.028666 BFGS: 304 16:23:52 1.812076 1.023006 BFGS: 305 16:23:52 1.797714 1.017413 BFGS: 306 16:23:52 1.783475 1.011888 BFGS: 307 16:23:52 1.769357 1.006429 BFGS: 308 16:23:52 1.755359 1.001034 BFGS: 309 16:23:52 1.741479 0.995702 BFGS: 310 16:23:52 1.727717 0.990431 BFGS: 311 16:23:52 1.714072 0.985221 BFGS: 312 16:23:52 1.700542 0.980069 BFGS: 313 16:23:52 1.687126 0.974976 BFGS: 314 16:23:52 1.673824 0.969940 BFGS: 315 16:23:52 1.660634 0.964959 BFGS: 316 16:23:52 1.647555 0.960032 BFGS: 317 16:23:52 1.634587 0.955159 BFGS: 318 16:23:52 1.621728 0.950338 BFGS: 319 16:23:52 1.608978 0.945569 BFGS: 320 16:23:52 1.596335 0.940849 BFGS: 321 16:23:52 1.583798 0.936179 BFGS: 322 16:23:52 1.571368 0.931557 BFGS: 323 16:23:52 1.559041 0.926983 BFGS: 324 16:23:52 1.546819 0.922454 BFGS: 325 16:23:52 1.534699 0.917971 BFGS: 326 16:23:52 1.522682 0.913533 BFGS: 327 16:23:52 1.510766 0.909139 BFGS: 328 16:23:52 1.498950 0.904787 BFGS: 329 16:23:52 1.487233 0.900477 BFGS: 330 16:23:52 1.475616 0.896209 BFGS: 331 16:23:52 1.464096 0.891981 BFGS: 332 16:23:52 1.452673 0.887792 BFGS: 333 16:23:52 1.441347 0.883643 BFGS: 334 16:23:52 1.430116 0.879531 BFGS: 335 16:23:52 1.418980 0.875458 BFGS: 336 16:23:52 1.407938 0.871420 BFGS: 337 16:23:52 1.396989 0.867419 BFGS: 338 16:23:52 1.386133 0.863454 BFGS: 339 16:23:52 1.375369 0.859523 BFGS: 340 16:23:52 1.364696 0.855626 BFGS: 341 16:23:52 1.354113 0.851762 BFGS: 342 16:23:52 1.343620 0.847932 BFGS: 343 16:23:52 1.333216 0.844133 BFGS: 344 16:23:52 1.322900 0.840366 BFGS: 345 16:23:52 1.312673 0.836631 BFGS: 346 16:23:52 1.302532 0.832926 BFGS: 347 16:23:52 1.292477 0.829251 BFGS: 348 16:23:52 1.282509 0.825605 BFGS: 349 16:23:52 1.272625 0.821988 BFGS: 350 16:23:52 1.262827 0.818400 BFGS: 351 16:23:52 1.253112 0.814839 BFGS: 352 16:23:52 1.243480 0.811306 BFGS: 353 16:23:52 1.233931 0.807800 BFGS: 354 16:23:52 1.224464 0.804320 BFGS: 355 16:23:52 1.215079 0.800867 BFGS: 356 16:23:52 1.205775 0.797439 BFGS: 357 16:23:52 1.196551 0.794036 BFGS: 358 16:23:52 1.187407 0.790657 BFGS: 359 16:23:52 1.178342 0.787303 BFGS: 360 16:23:52 1.169356 0.783973 BFGS: 361 16:23:52 1.160448 0.780667 BFGS: 362 16:23:52 1.151617 0.777383 BFGS: 363 16:23:52 1.142864 0.774122 BFGS: 364 16:23:52 1.134188 0.770883 BFGS: 365 16:23:52 1.125587 0.767667 BFGS: 366 16:23:52 1.117062 0.764472 BFGS: 367 16:23:52 1.108612 0.761298 BFGS: 368 16:23:52 1.100237 0.758145 BFGS: 369 16:23:52 1.091936 0.755012 BFGS: 370 16:23:52 1.083708 0.751900 BFGS: 371 16:23:52 1.075553 0.748807 BFGS: 372 16:23:52 1.067472 0.745734 BFGS: 373 16:23:52 1.059462 0.742681 BFGS: 374 16:23:52 1.051524 0.739646 BFGS: 375 16:23:52 1.043657 0.736630 BFGS: 376 16:23:52 1.035860 0.733632 BFGS: 377 16:23:52 1.028135 0.730653 BFGS: 378 16:23:52 1.020479 0.727691 BFGS: 379 16:23:52 1.012892 0.724747 BFGS: 380 16:23:52 1.005374 0.721820 BFGS: 381 16:23:52 0.997925 0.718909 BFGS: 382 16:23:52 0.990545 0.716016 BFGS: 383 16:23:52 0.983226 0.712404 BFGS: 384 16:23:52 0.975949 0.708396 BFGS: 385 16:23:52 0.968714 0.704413 BFGS: 386 16:23:52 0.961520 0.700454 BFGS: 387 16:23:52 0.954367 0.696520 BFGS: 388 16:23:52 0.947255 0.692609 BFGS: 389 16:23:52 0.940183 0.688723 BFGS: 390 16:23:52 0.933152 0.684860 BFGS: 391 16:23:52 0.926160 0.681020 BFGS: 392 16:23:52 0.919208 0.677202 BFGS: 393 16:23:52 0.912295 0.673408 BFGS: 394 16:23:52 0.905422 0.669635 BFGS: 395 16:23:52 0.898587 0.665885 BFGS: 396 16:23:52 0.891792 0.662157 BFGS: 397 16:23:52 0.885034 0.658450 BFGS: 398 16:23:52 0.878316 0.654764 BFGS: 399 16:23:52 0.871635 0.651100 BFGS: 400 16:23:52 0.864992 0.647456 BFGS: 401 16:23:52 0.858386 0.643833 BFGS: 402 16:23:52 0.851818 0.640231 BFGS: 403 16:23:52 0.845288 0.636648 BFGS: 404 16:23:52 0.838794 0.633086 BFGS: 405 16:23:52 0.832337 0.629543 BFGS: 406 16:23:52 0.825917 0.626019 BFGS: 407 16:23:52 0.819533 0.622515 BFGS: 408 16:23:52 0.813185 0.619030 BFGS: 409 16:23:52 0.806873 0.615564 BFGS: 410 16:23:52 0.800597 0.612116 BFGS: 411 16:23:52 0.794356 0.608687 BFGS: 412 16:23:52 0.788151 0.605277 BFGS: 413 16:23:52 0.781981 0.601884 BFGS: 414 16:23:52 0.775846 0.598509 BFGS: 415 16:23:52 0.769745 0.595152 BFGS: 416 16:23:52 0.763680 0.591813 BFGS: 417 16:23:52 0.757649 0.588491 BFGS: 418 16:23:52 0.751652 0.585186 BFGS: 419 16:23:52 0.745689 0.581898 BFGS: 420 16:23:52 0.739760 0.578627 BFGS: 421 16:23:52 0.733865 0.575373 BFGS: 422 16:23:52 0.728003 0.572135 BFGS: 423 16:23:52 0.722175 0.568914 BFGS: 424 16:23:52 0.716380 0.565709 BFGS: 425 16:23:52 0.710618 0.562520 BFGS: 426 16:23:52 0.704888 0.559347 BFGS: 427 16:23:52 0.699192 0.556189 BFGS: 428 16:23:52 0.693528 0.553047 BFGS: 429 16:23:52 0.687896 0.549921 BFGS: 430 16:23:52 0.682297 0.546810 BFGS: 431 16:23:52 0.676729 0.543714 BFGS: 432 16:23:52 0.671194 0.540633 BFGS: 433 16:23:52 0.665690 0.537568 BFGS: 434 16:23:52 0.660218 0.534517 BFGS: 435 16:23:52 0.654777 0.531480 BFGS: 436 16:23:52 0.649368 0.528458 BFGS: 437 16:23:52 0.643989 0.525451 BFGS: 438 16:23:52 0.638642 0.522457 BFGS: 439 16:23:52 0.633325 0.519478 BFGS: 440 16:23:52 0.628039 0.516513 BFGS: 441 16:23:52 0.622783 0.513562 BFGS: 442 16:23:52 0.617558 0.510624 BFGS: 443 16:23:52 0.612363 0.507700 BFGS: 444 16:23:52 0.607199 0.504790 BFGS: 445 16:23:52 0.602064 0.501893 BFGS: 446 16:23:52 0.596959 0.499010 BFGS: 447 16:23:52 0.591883 0.496139 BFGS: 448 16:23:52 0.586837 0.493282 BFGS: 449 16:23:52 0.581821 0.490438 BFGS: 450 16:23:52 0.576833 0.487606 BFGS: 451 16:23:52 0.571875 0.484788 BFGS: 452 16:23:52 0.566946 0.481982 BFGS: 453 16:23:52 0.562046 0.479189 BFGS: 454 16:23:52 0.557174 0.476408 BFGS: 455 16:23:52 0.552331 0.473639 BFGS: 456 16:23:52 0.547516 0.470883 BFGS: 457 16:23:53 0.542730 0.468139 BFGS: 458 16:23:53 0.537972 0.465407 BFGS: 459 16:23:53 0.533242 0.462687 BFGS: 460 16:23:53 0.528540 0.459978 BFGS: 461 16:23:53 0.523865 0.457282 BFGS: 462 16:23:53 0.519219 0.454597 BFGS: 463 16:23:53 0.514600 0.451924 BFGS: 464 16:23:53 0.510008 0.449263 BFGS: 465 16:23:53 0.505444 0.446613 BFGS: 466 16:23:53 0.500907 0.443974 BFGS: 467 16:23:53 0.496397 0.441347 BFGS: 468 16:23:53 0.491914 0.438730 BFGS: 469 16:23:53 0.487458 0.436125 BFGS: 470 16:23:53 0.483028 0.433531 BFGS: 471 16:23:53 0.478626 0.430948 BFGS: 472 16:23:53 0.474249 0.428376 BFGS: 473 16:23:53 0.469899 0.425814 BFGS: 474 16:23:53 0.465576 0.423264 BFGS: 475 16:23:53 0.461278 0.420723 BFGS: 476 16:23:53 0.457007 0.418194 BFGS: 477 16:23:53 0.452762 0.415675 BFGS: 478 16:23:53 0.448542 0.413166 BFGS: 479 16:23:53 0.444348 0.410668 BFGS: 480 16:23:53 0.440180 0.408180 BFGS: 481 16:23:53 0.436037 0.405702 BFGS: 482 16:23:53 0.431920 0.403234 BFGS: 483 16:23:53 0.427828 0.400776 BFGS: 484 16:23:53 0.423761 0.398329 BFGS: 485 16:23:53 0.419719 0.395891 BFGS: 486 16:23:53 0.415703 0.393463 BFGS: 487 16:23:53 0.411711 0.391045 BFGS: 488 16:23:53 0.407744 0.388636 BFGS: 489 16:23:53 0.403801 0.386237 BFGS: 490 16:23:53 0.399883 0.383848 BFGS: 491 16:23:53 0.395990 0.381468 BFGS: 492 16:23:53 0.392121 0.379098 BFGS: 493 16:23:53 0.388276 0.376737 BFGS: 494 16:23:53 0.384456 0.374386 BFGS: 495 16:23:53 0.380659 0.372043 BFGS: 496 16:23:53 0.376887 0.369710 BFGS: 497 16:23:53 0.373138 0.367386 BFGS: 498 16:23:53 0.369414 0.365072 BFGS: 499 16:23:53 0.365712 0.362766 BFGS: 500 16:23:53 0.362035 0.360469 BFGS: 501 16:23:53 0.358381 0.358181 BFGS: 502 16:23:53 0.354750 0.355902 BFGS: 503 16:23:53 0.351143 0.353632 BFGS: 504 16:23:53 0.347559 0.351371 BFGS: 505 16:23:53 0.343998 0.349118 BFGS: 506 16:23:53 0.340460 0.346874 BFGS: 507 16:23:53 0.336946 0.344638 BFGS: 508 16:23:53 0.333454 0.342411 BFGS: 509 16:23:53 0.329984 0.340193 BFGS: 510 16:23:53 0.326538 0.337983 BFGS: 511 16:23:53 0.323114 0.335781 BFGS: 512 16:23:53 0.319712 0.333588 BFGS: 513 16:23:53 0.316333 0.331402 BFGS: 514 16:23:53 0.312977 0.329226 BFGS: 515 16:23:53 0.309642 0.327057 BFGS: 516 16:23:53 0.306330 0.324896 BFGS: 517 16:23:53 0.303040 0.322744 BFGS: 518 16:23:53 0.299772 0.320599 BFGS: 519 16:23:53 0.296526 0.318463 BFGS: 520 16:23:53 0.293301 0.316334 BFGS: 521 16:23:53 0.290098 0.314214 BFGS: 522 16:23:53 0.286917 0.312101 BFGS: 523 16:23:53 0.283758 0.309996 BFGS: 524 16:23:53 0.280620 0.307898 BFGS: 525 16:23:53 0.277504 0.305809 BFGS: 526 16:23:53 0.274408 0.303727 BFGS: 527 16:23:53 0.271335 0.301652 BFGS: 528 16:23:53 0.268282 0.299586 BFGS: 529 16:23:53 0.265250 0.297526 BFGS: 530 16:23:53 0.262240 0.295475 BFGS: 531 16:23:53 0.259250 0.293430 BFGS: 532 16:23:53 0.256281 0.291393 BFGS: 533 16:23:53 0.253333 0.289364 BFGS: 534 16:23:53 0.250406 0.287341 BFGS: 535 16:23:53 0.247499 0.285326 BFGS: 536 16:23:53 0.244613 0.283319 BFGS: 537 16:23:53 0.241748 0.281318 BFGS: 538 16:23:53 0.238903 0.279325 BFGS: 539 16:23:53 0.236078 0.277338 BFGS: 540 16:23:53 0.233273 0.275359 BFGS: 541 16:23:53 0.230489 0.273387 BFGS: 542 16:23:53 0.227725 0.271421 BFGS: 543 16:23:53 0.224980 0.269463 BFGS: 544 16:23:53 0.222256 0.267512 BFGS: 545 16:23:53 0.219552 0.265567 BFGS: 546 16:23:53 0.216867 0.263629 BFGS: 547 16:23:53 0.214202 0.261698 BFGS: 548 16:23:53 0.211557 0.259774 BFGS: 549 16:23:53 0.208932 0.257857 BFGS: 550 16:23:53 0.206326 0.255946 BFGS: 551 16:23:53 0.203739 0.254042 BFGS: 552 16:23:53 0.201172 0.252144 BFGS: 553 16:23:53 0.198625 0.250253 BFGS: 554 16:23:53 0.196096 0.248369 BFGS: 555 16:23:53 0.193587 0.246491 BFGS: 556 16:23:53 0.191097 0.244619 BFGS: 557 16:23:53 0.188626 0.242754 BFGS: 558 16:23:53 0.186174 0.240896 BFGS: 559 16:23:53 0.183741 0.239043 BFGS: 560 16:23:53 0.181326 0.237197 BFGS: 561 16:23:53 0.178931 0.235358 BFGS: 562 16:23:53 0.176554 0.233524 BFGS: 563 16:23:53 0.174196 0.231697 BFGS: 564 16:23:53 0.171856 0.229876 BFGS: 565 16:23:53 0.169536 0.228061 BFGS: 566 16:23:53 0.167233 0.226253 BFGS: 567 16:23:53 0.164949 0.224450 BFGS: 568 16:23:53 0.162683 0.222654 BFGS: 569 16:23:53 0.160436 0.220863 BFGS: 570 16:23:53 0.158207 0.219079 BFGS: 571 16:23:53 0.155996 0.217300 BFGS: 572 16:23:53 0.153803 0.215528 BFGS: 573 16:23:53 0.151628 0.213761 BFGS: 574 16:23:53 0.149471 0.212000 BFGS: 575 16:23:53 0.147332 0.210245 BFGS: 576 16:23:53 0.145210 0.208496 BFGS: 577 16:23:53 0.143107 0.206753 BFGS: 578 16:23:53 0.141021 0.205015 BFGS: 579 16:23:53 0.138953 0.203283 BFGS: 580 16:23:53 0.136903 0.201557 BFGS: 581 16:23:53 0.134870 0.199837 BFGS: 582 16:23:53 0.132855 0.198122 BFGS: 583 16:23:53 0.130857 0.196413 BFGS: 584 16:23:53 0.128876 0.194709 BFGS: 585 16:23:53 0.126913 0.193011 BFGS: 586 16:23:53 0.124967 0.191319 BFGS: 587 16:23:53 0.123038 0.189631 BFGS: 588 16:23:53 0.121126 0.187950 BFGS: 589 16:23:53 0.119232 0.186274 BFGS: 590 16:23:53 0.117354 0.184603 BFGS: 591 16:23:53 0.115494 0.182938 BFGS: 592 16:23:53 0.113650 0.181278 BFGS: 593 16:23:53 0.111823 0.179623 BFGS: 594 16:23:53 0.110013 0.177974 BFGS: 595 16:23:53 0.108220 0.176330 BFGS: 596 16:23:53 0.106443 0.174691 BFGS: 597 16:23:53 0.104683 0.173057 BFGS: 598 16:23:53 0.102940 0.171429 BFGS: 599 16:23:53 0.101213 0.169806 BFGS: 600 16:23:53 0.099503 0.168188 BFGS: 601 16:23:53 0.097809 0.166575 BFGS: 602 16:23:53 0.096132 0.164967 BFGS: 603 16:23:53 0.094470 0.163364 BFGS: 604 16:23:53 0.092825 0.161767 BFGS: 605 16:23:53 0.091197 0.160174 BFGS: 606 16:23:53 0.089584 0.158586 BFGS: 607 16:23:53 0.087988 0.157004 BFGS: 608 16:23:53 0.086407 0.155426 BFGS: 609 16:23:53 0.084843 0.153853 BFGS: 610 16:23:53 0.083294 0.152285 BFGS: 611 16:23:53 0.081762 0.150722 BFGS: 612 16:23:53 0.080245 0.149164 BFGS: 613 16:23:53 0.078744 0.147611 BFGS: 614 16:23:53 0.077259 0.146062 BFGS: 615 16:23:53 0.075789 0.144518 BFGS: 616 16:23:53 0.074336 0.142979 BFGS: 617 16:23:53 0.072897 0.141445 BFGS: 618 16:23:53 0.071475 0.139916 BFGS: 619 16:23:53 0.070068 0.138391 BFGS: 620 16:23:53 0.068676 0.136871 BFGS: 621 16:23:53 0.067300 0.135355 BFGS: 622 16:23:53 0.065939 0.133844 BFGS: 623 16:23:53 0.064593 0.132338 BFGS: 624 16:23:53 0.063263 0.130836 BFGS: 625 16:23:53 0.061948 0.129339 BFGS: 626 16:23:53 0.060648 0.127847 BFGS: 627 16:23:53 0.059363 0.126358 BFGS: 628 16:23:53 0.058093 0.124875 BFGS: 629 16:23:53 0.056838 0.123396 BFGS: 630 16:23:53 0.055598 0.121921 BFGS: 631 16:23:53 0.054374 0.120451 BFGS: 632 16:23:53 0.053164 0.118985 BFGS: 633 16:23:53 0.051968 0.117524 BFGS: 634 16:23:53 0.050788 0.116067 BFGS: 635 16:23:53 0.049623 0.114614 BFGS: 636 16:23:53 0.048472 0.113165 BFGS: 637 16:23:53 0.047336 0.111721 BFGS: 638 16:23:53 0.046214 0.110282 BFGS: 639 16:23:53 0.045107 0.108846 BFGS: 640 16:23:53 0.044014 0.107415 BFGS: 641 16:23:53 0.042936 0.105988 BFGS: 642 16:23:53 0.041873 0.104565 BFGS: 643 16:23:53 0.040824 0.103146 BFGS: 644 16:23:53 0.039789 0.101732 BFGS: 645 16:23:53 0.038768 0.100322 BFGS: 646 16:23:53 0.037762 0.098915 BFGS: 647 16:23:53 0.036770 0.097513 BFGS: 648 16:23:53 0.035792 0.096115 BFGS: 649 16:23:53 0.034829 0.094721 BFGS: 650 16:23:53 0.033879 0.093332 BFGS: 651 16:23:53 0.032943 0.091946 BFGS: 652 16:23:53 0.032022 0.090564 BFGS: 653 16:23:53 0.031114 0.089186 BFGS: 654 16:23:53 0.030221 0.087812 BFGS: 655 16:23:53 0.029341 0.086442 BFGS: 656 16:23:53 0.028475 0.085076 BFGS: 657 16:23:53 0.027623 0.083714 BFGS: 658 16:23:53 0.026784 0.082356 BFGS: 659 16:23:53 0.025960 0.081002 BFGS: 660 16:23:53 0.025149 0.079652 BFGS: 661 16:23:54 0.024352 0.078305 BFGS: 662 16:23:54 0.023568 0.076963 BFGS: 663 16:23:54 0.022798 0.075624 BFGS: 664 16:23:54 0.022041 0.074289 BFGS: 665 16:23:54 0.021298 0.072958 BFGS: 666 16:23:54 0.020568 0.071630 BFGS: 667 16:23:54 0.019852 0.070306 BFGS: 668 16:23:54 0.019149 0.068986 BFGS: 669 16:23:54 0.018460 0.067670 BFGS: 670 16:23:54 0.017783 0.066357 BFGS: 671 16:23:54 0.017120 0.065049 BFGS: 672 16:23:54 0.016471 0.063743 BFGS: 673 16:23:54 0.015834 0.062442 BFGS: 674 16:23:54 0.015211 0.061144 BFGS: 675 16:23:54 0.014600 0.059849 BFGS: 676 16:23:54 0.014003 0.058559 BFGS: 677 16:23:54 0.013419 0.057272 BFGS: 678 16:23:54 0.012847 0.055988 BFGS: 679 16:23:54 0.012289 0.054708 BFGS: 680 16:23:54 0.011743 0.053431 BFGS: 681 16:23:54 0.011211 0.052158 BFGS: 682 16:23:54 0.010691 0.050889 BFGS: 683 16:23:54 0.010184 0.049623 BFGS: 684 16:23:54 0.009690 0.048360 BFGS: 685 16:23:54 0.009209 0.047101 BFGS: 686 16:23:54 0.008740 0.045846 BFGS: 687 16:23:54 0.008284 0.044594 BFGS: 688 16:23:54 0.007841 0.043345 BFGS: 689 16:23:54 0.007410 0.042099 BFGS: 690 16:23:54 0.006991 0.040857 BFGS: 691 16:23:54 0.006586 0.039619 BFGS: 692 16:23:54 0.006192 0.038384 BFGS: 693 16:23:54 0.005812 0.037152 BFGS: 694 16:23:54 0.005443 0.035923 BFGS: 695 16:23:54 0.005087 0.034698 BFGS: 696 16:23:54 0.004744 0.033476 BFGS: 697 16:23:54 0.004412 0.032257 BFGS: 698 16:23:54 0.004093 0.031041 BFGS: 699 16:23:54 0.003786 0.029829 BFGS: 700 16:23:54 0.003492 0.028620 BFGS: 701 16:23:54 0.003209 0.027414 BFGS: 702 16:23:54 0.002939 0.026212 BFGS: 703 16:23:54 0.002681 0.025012 BFGS: 704 16:23:54 0.002435 0.023816 BFGS: 705 16:23:54 0.002201 0.022623 BFGS: 706 16:23:54 0.001979 0.021433 BFGS: 707 16:23:54 0.001769 0.020247 BFGS: 708 16:23:54 0.001571 0.019063 BFGS: 709 16:23:54 0.001385 0.017882 BFGS: 710 16:23:54 0.001210 0.016705 BFGS: 711 16:23:54 0.001048 0.015531 BFGS: 712 16:23:54 0.000897 0.014359 BFGS: 713 16:23:54 0.000759 0.013191 BFGS: 714 16:23:54 0.000632 0.012026 BFGS: 715 16:23:54 0.000516 0.010864 BFGS: 716 16:23:54 0.000413 0.009705 BFGS: 717 16:23:54 0.000321 0.008549 BFGS: 718 16:23:54 0.000241 0.007396 BFGS: 719 16:23:54 0.000172 0.006245 BFGS: 720 16:23:54 0.000115 0.005098 BFGS: 721 16:23:54 0.000069 0.003954 BFGS: 722 16:23:54 0.000035 0.002813 BFGS: 723 16:23:54 0.000012 0.001674 BFGS: 724 16:23:54 0.000001 0.000539 BFGS: 725 16:23:54 0.000000 0.000001 BFGS: 726 16:23:54 0.000000 0.000000 Minimization converged after 726 steps. Maximum force component: 1.8630599304421046e-10 eV/Angstrom Maximum stress component: 2.2310353831615335e-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([[25.35875588954753, 7.583679421897898e-17, 4.041516374196872e-33], [-12.679377944773766, 21.961326808716414, 1.483750877791618e-32], [-3.41087567902351e-33, -1.7141711651085548e-32, 29.98912621233864]]) forces = [[ 2.11898998e-44 1.06492053e-43 -1.86305993e-10] [ 2.11898998e-44 1.06492053e-43 -1.86305993e-10] [-2.11898998e-44 -1.06492053e-43 1.86305993e-10] [-2.11898998e-44 -1.06492053e-43 1.86305993e-10]] stress = [-1.30401449e-63 -1.30401449e-63 -2.23103538e-13 1.17339416e-46 1.68775119e-47 -4.19737470e-80] 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