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 15:31:04 499.141036 981.7054 BFGS: 1 15:31:04 341.413636 495.5167 BFGS: 2 15:31:04 329.273056 480.2651 BFGS: 3 15:31:04 315.211146 454.7930 BFGS: 4 15:31:04 300.993153 429.8042 BFGS: 5 15:31:04 287.595727 406.2720 BFGS: 6 15:31:04 274.940559 384.1583 BFGS: 7 15:31:04 262.986554 363.4233 BFGS: 8 15:31:04 251.693513 343.9684 BFGS: 9 15:31:04 241.048615 325.7673 BFGS: 10 15:31:04 231.057844 308.8508 BFGS: 11 15:31:04 221.791236 293.4140 BFGS: 12 15:31:04 213.114966 279.1447 BFGS: 13 15:31:04 204.936331 265.8274 BFGS: 14 15:31:04 197.225712 253.3979 BFGS: 15 15:31:04 189.973947 241.8516 BFGS: 16 15:31:04 183.128277 231.0712 BFGS: 17 15:31:04 176.652817 220.9793 BFGS: 18 15:31:04 170.501446 211.4695 BFGS: 19 15:31:04 164.639737 202.4630 BFGS: 20 15:31:04 159.053512 193.9475 BFGS: 21 15:31:04 153.730591 185.9092 BFGS: 22 15:31:04 148.656882 178.3206 BFGS: 23 15:31:04 143.803719 171.1273 BFGS: 24 15:31:04 139.154200 164.2833 BFGS: 25 15:31:04 134.693870 157.7530 BFGS: 26 15:31:04 130.409647 151.5069 BFGS: 27 15:31:04 126.302101 145.5550 BFGS: 28 15:31:04 122.368208 139.8912 BFGS: 29 15:31:04 118.605989 134.5185 BFGS: 30 15:31:04 115.000340 129.4088 BFGS: 31 15:31:04 111.538998 124.5342 BFGS: 32 15:31:04 108.212357 119.8782 BFGS: 33 15:31:04 105.020421 115.4464 BFGS: 34 15:31:04 101.953135 111.2157 BFGS: 35 15:31:04 99.001940 107.1677 BFGS: 36 15:31:04 96.159033 103.2921 BFGS: 37 15:31:04 93.419115 99.5774 BFGS: 38 15:31:04 90.776233 96.0105 BFGS: 39 15:31:04 88.225165 92.5801 BFGS: 40 15:31:04 85.760207 89.2779 BFGS: 41 15:31:04 83.387319 86.1219 BFGS: 42 15:31:04 81.107176 83.1200 BFGS: 43 15:31:04 78.924363 80.2824 BFGS: 44 15:31:04 76.830587 77.5916 BFGS: 45 15:31:04 74.818816 75.0330 BFGS: 46 15:31:04 72.883024 72.5943 BFGS: 47 15:31:04 71.017994 70.2647 BFGS: 48 15:31:04 69.219174 68.0352 BFGS: 49 15:31:04 67.482557 65.8978 BFGS: 50 15:31:04 65.804588 63.8452 BFGS: 51 15:31:04 64.181854 61.8708 BFGS: 52 15:31:04 62.612504 59.9766 BFGS: 53 15:31:04 61.095477 58.1627 BFGS: 54 15:31:04 59.627894 56.4229 BFGS: 55 15:31:04 58.207171 54.7517 BFGS: 56 15:31:04 56.830968 53.1444 BFGS: 57 15:31:04 55.497166 51.5967 BFGS: 58 15:31:04 54.203831 50.1048 BFGS: 59 15:31:04 52.949195 48.6651 BFGS: 60 15:31:04 51.731635 47.2747 BFGS: 61 15:31:04 50.549632 45.9290 BFGS: 62 15:31:04 49.401433 44.6252 BFGS: 63 15:31:04 48.285455 43.3659 BFGS: 64 15:31:04 47.200046 42.1487 BFGS: 65 15:31:04 46.144539 40.9723 BFGS: 66 15:31:04 45.118255 39.8365 BFGS: 67 15:31:04 44.120122 38.7389 BFGS: 68 15:31:04 43.149140 37.6775 BFGS: 69 15:31:04 42.204373 36.6502 BFGS: 70 15:31:04 41.284945 35.6554 BFGS: 71 15:31:04 40.390033 34.6914 BFGS: 72 15:31:04 39.518864 33.7567 BFGS: 73 15:31:04 38.670707 32.8500 BFGS: 74 15:31:04 37.844874 31.9699 BFGS: 75 15:31:04 37.040715 31.1154 BFGS: 76 15:31:04 36.257612 30.2852 BFGS: 77 15:31:04 35.494888 29.4792 BFGS: 78 15:31:04 34.751877 28.6975 BFGS: 79 15:31:04 34.028507 27.9390 BFGS: 80 15:31:04 33.324139 27.2028 BFGS: 81 15:31:04 32.637982 26.4885 BFGS: 82 15:31:04 31.970010 25.7963 BFGS: 83 15:31:04 31.319647 25.1252 BFGS: 84 15:31:04 30.686345 24.4743 BFGS: 85 15:31:04 30.069589 23.8426 BFGS: 86 15:31:04 29.468893 23.2295 BFGS: 87 15:31:04 28.883793 22.6341 BFGS: 88 15:31:04 28.313852 22.0556 BFGS: 89 15:31:04 27.758646 21.4941 BFGS: 90 15:31:04 27.217343 20.9501 BFGS: 91 15:31:04 26.689210 20.4227 BFGS: 92 15:31:04 26.173959 19.9114 BFGS: 93 15:31:04 25.671232 19.4157 BFGS: 94 15:31:04 25.180684 18.9348 BFGS: 95 15:31:04 24.701988 18.4681 BFGS: 96 15:31:04 24.234833 18.0151 BFGS: 97 15:31:04 23.778919 17.5752 BFGS: 98 15:31:04 23.333964 17.1478 BFGS: 99 15:31:04 22.899693 16.7325 BFGS: 100 15:31:04 22.475840 16.3291 BFGS: 101 15:31:04 22.061812 15.9385 BFGS: 102 15:31:04 21.657536 15.5594 BFGS: 103 15:31:04 21.262758 15.1912 BFGS: 104 15:31:04 20.877224 14.8329 BFGS: 105 15:31:04 20.500422 14.4848 BFGS: 106 15:31:04 20.132106 14.1470 BFGS: 107 15:31:04 19.772104 13.8192 BFGS: 108 15:31:04 19.420191 13.5010 BFGS: 109 15:31:04 19.076153 13.1921 BFGS: 110 15:31:04 18.739785 12.8920 BFGS: 111 15:31:04 18.410890 12.6005 BFGS: 112 15:31:04 18.089212 12.3157 BFGS: 113 15:31:04 17.774311 12.0376 BFGS: 114 15:31:04 17.466056 11.7676 BFGS: 115 15:31:04 17.164273 11.5054 BFGS: 116 15:31:04 16.868795 11.2508 BFGS: 117 15:31:04 16.579464 11.0034 BFGS: 118 15:31:04 16.296127 10.7629 BFGS: 119 15:31:04 16.018637 10.5292 BFGS: 120 15:31:04 15.746853 10.3019 BFGS: 121 15:31:04 15.480640 10.0808 BFGS: 122 15:31:04 15.219867 9.8657 BFGS: 123 15:31:04 14.964409 9.6564 BFGS: 124 15:31:04 14.714145 9.4527 BFGS: 125 15:31:04 14.468958 9.2544 BFGS: 126 15:31:04 14.228736 9.0613 BFGS: 127 15:31:04 13.993371 8.8732 BFGS: 128 15:31:04 13.762757 8.6900 BFGS: 129 15:31:04 13.536794 8.5115 BFGS: 130 15:31:04 13.315350 8.3375 BFGS: 131 15:31:04 13.098108 8.1680 BFGS: 132 15:31:04 12.884952 8.0030 BFGS: 133 15:31:04 12.675794 7.8423 BFGS: 134 15:31:04 12.470550 7.6858 BFGS: 135 15:31:04 12.269141 7.5332 BFGS: 136 15:31:04 12.071487 7.3846 BFGS: 137 15:31:04 11.877514 7.2397 BFGS: 138 15:31:04 11.687147 7.0985 BFGS: 139 15:31:04 11.500316 6.9607 BFGS: 140 15:31:04 11.316952 6.8265 BFGS: 141 15:31:04 11.136988 6.6955 BFGS: 142 15:31:04 10.960334 6.5694 BFGS: 143 15:31:04 10.786849 6.4469 BFGS: 144 15:31:04 10.616465 6.3276 BFGS: 145 15:31:04 10.449125 6.2111 BFGS: 146 15:31:04 10.284772 6.0976 BFGS: 147 15:31:04 10.123352 5.9868 BFGS: 148 15:31:04 9.964813 5.8786 BFGS: 149 15:31:04 9.809103 5.7731 BFGS: 150 15:31:04 9.656171 5.6701 BFGS: 151 15:31:05 9.505970 5.5696 BFGS: 152 15:31:05 9.358451 5.4714 BFGS: 153 15:31:05 9.213569 5.3756 BFGS: 154 15:31:05 9.071279 5.2820 BFGS: 155 15:31:05 8.931537 5.1906 BFGS: 156 15:31:05 8.794299 5.1013 BFGS: 157 15:31:05 8.659526 5.0141 BFGS: 158 15:31:05 8.527175 4.9289 BFGS: 159 15:31:05 8.397208 4.8456 BFGS: 160 15:31:05 8.269586 4.7643 BFGS: 161 15:31:05 8.144271 4.6847 BFGS: 162 15:31:05 8.021226 4.6070 BFGS: 163 15:31:05 7.900416 4.5310 BFGS: 164 15:31:05 7.781806 4.4568 BFGS: 165 15:31:05 7.665360 4.3841 BFGS: 166 15:31:05 7.551047 4.3131 BFGS: 167 15:31:05 7.438832 4.2436 BFGS: 168 15:31:05 7.328660 4.1748 BFGS: 169 15:31:05 7.220402 4.1070 BFGS: 170 15:31:05 7.114026 4.0406 BFGS: 171 15:31:05 7.009502 3.9758 BFGS: 172 15:31:05 6.906802 3.9123 BFGS: 173 15:31:05 6.805899 3.8502 BFGS: 174 15:31:05 6.706764 3.7895 BFGS: 175 15:31:05 6.609372 3.7301 BFGS: 176 15:31:05 6.513697 3.6719 BFGS: 177 15:31:05 6.419713 3.6150 BFGS: 178 15:31:05 6.327397 3.5594 BFGS: 179 15:31:05 6.236723 3.5049 BFGS: 180 15:31:05 6.147668 3.4515 BFGS: 181 15:31:05 6.060209 3.3993 BFGS: 182 15:31:05 5.974322 3.3482 BFGS: 183 15:31:05 5.889987 3.2981 BFGS: 184 15:31:05 5.807181 3.2491 BFGS: 185 15:31:05 5.725882 3.2011 BFGS: 186 15:31:05 5.646071 3.1541 BFGS: 187 15:31:05 5.567726 3.1080 BFGS: 188 15:31:05 5.490827 3.0629 BFGS: 189 15:31:05 5.415355 3.0187 BFGS: 190 15:31:05 5.341290 2.9754 BFGS: 191 15:31:05 5.268614 2.9329 BFGS: 192 15:31:05 5.197308 2.8913 BFGS: 193 15:31:05 5.127354 2.8506 BFGS: 194 15:31:05 5.058734 2.8106 BFGS: 195 15:31:05 4.991430 2.7714 BFGS: 196 15:31:05 4.925426 2.7330 BFGS: 197 15:31:05 4.860704 2.6954 BFGS: 198 15:31:05 4.797249 2.6585 BFGS: 199 15:31:05 4.735043 2.6223 BFGS: 200 15:31:05 4.674071 2.5867 BFGS: 201 15:31:05 4.614317 2.5519 BFGS: 202 15:31:05 4.555766 2.5177 BFGS: 203 15:31:05 4.498404 2.4842 BFGS: 204 15:31:05 4.442214 2.4513 BFGS: 205 15:31:05 4.387182 2.4191 BFGS: 206 15:31:05 4.333295 2.3874 BFGS: 207 15:31:05 4.280538 2.3563 BFGS: 208 15:31:05 4.228897 2.3258 BFGS: 209 15:31:05 4.178359 2.2958 BFGS: 210 15:31:05 4.128911 2.2664 BFGS: 211 15:31:05 4.080538 2.2376 BFGS: 212 15:31:05 4.033229 2.2092 BFGS: 213 15:31:05 3.986971 2.1814 BFGS: 214 15:31:05 3.941751 2.1541 BFGS: 215 15:31:05 3.897557 2.1272 BFGS: 216 15:31:05 3.854377 2.1008 BFGS: 217 15:31:05 3.812198 2.0749 BFGS: 218 15:31:05 3.771010 2.0494 BFGS: 219 15:31:05 3.730800 2.0244 BFGS: 220 15:31:05 3.691558 1.9998 BFGS: 221 15:31:05 3.653272 1.9756 BFGS: 222 15:31:05 3.615931 1.9520 BFGS: 223 15:31:05 3.579389 1.9308 BFGS: 224 15:31:05 3.543557 1.9099 BFGS: 225 15:31:05 3.508425 1.8894 BFGS: 226 15:31:05 3.473985 1.8693 BFGS: 227 15:31:05 3.440228 1.8496 BFGS: 228 15:31:05 3.407145 1.8302 BFGS: 229 15:31:05 3.374729 1.8112 BFGS: 230 15:31:05 3.342971 1.7925 BFGS: 231 15:31:05 3.311862 1.7741 BFGS: 232 15:31:05 3.281396 1.7561 BFGS: 233 15:31:05 3.251564 1.7384 BFGS: 234 15:31:05 3.222358 1.7210 BFGS: 235 15:31:05 3.193771 1.7038 BFGS: 236 15:31:05 3.165795 1.6870 BFGS: 237 15:31:05 3.138423 1.6705 BFGS: 238 15:31:05 3.111584 1.6543 BFGS: 239 15:31:05 3.085116 1.6383 BFGS: 240 15:31:05 3.058922 1.6227 BFGS: 241 15:31:05 3.032999 1.6073 BFGS: 242 15:31:05 3.007341 1.5923 BFGS: 243 15:31:05 2.981946 1.5776 BFGS: 244 15:31:05 2.956809 1.5631 BFGS: 245 15:31:05 2.931926 1.5489 BFGS: 246 15:31:05 2.907294 1.5349 BFGS: 247 15:31:05 2.882908 1.5213 BFGS: 248 15:31:05 2.858767 1.5078 BFGS: 249 15:31:05 2.834865 1.4947 BFGS: 250 15:31:05 2.811199 1.4817 BFGS: 251 15:31:05 2.787767 1.4690 BFGS: 252 15:31:05 2.764565 1.4566 BFGS: 253 15:31:05 2.741589 1.4443 BFGS: 254 15:31:05 2.718837 1.4323 BFGS: 255 15:31:05 2.696305 1.4205 BFGS: 256 15:31:05 2.673990 1.4089 BFGS: 257 15:31:05 2.651890 1.3975 BFGS: 258 15:31:05 2.630002 1.3863 BFGS: 259 15:31:05 2.608322 1.3753 BFGS: 260 15:31:05 2.586848 1.3644 BFGS: 261 15:31:05 2.565578 1.3538 BFGS: 262 15:31:05 2.544508 1.3433 BFGS: 263 15:31:05 2.523636 1.3331 BFGS: 264 15:31:05 2.502959 1.3230 BFGS: 265 15:31:05 2.482475 1.3130 BFGS: 266 15:31:05 2.462182 1.3032 BFGS: 267 15:31:05 2.442077 1.2936 BFGS: 268 15:31:05 2.422158 1.2842 BFGS: 269 15:31:05 2.402421 1.2749 BFGS: 270 15:31:05 2.382867 1.2657 BFGS: 271 15:31:05 2.363490 1.2567 BFGS: 272 15:31:05 2.344291 1.2478 BFGS: 273 15:31:05 2.325266 1.2391 BFGS: 274 15:31:05 2.306414 1.2305 BFGS: 275 15:31:05 2.287732 1.2220 BFGS: 276 15:31:05 2.269218 1.2137 BFGS: 277 15:31:05 2.250871 1.2055 BFGS: 278 15:31:05 2.232689 1.1974 BFGS: 279 15:31:05 2.214669 1.1895 BFGS: 280 15:31:05 2.196809 1.1816 BFGS: 281 15:31:05 2.179109 1.1739 BFGS: 282 15:31:05 2.161565 1.1663 BFGS: 283 15:31:05 2.144177 1.1588 BFGS: 284 15:31:05 2.126942 1.1514 BFGS: 285 15:31:05 2.109860 1.1441 BFGS: 286 15:31:05 2.092927 1.1369 BFGS: 287 15:31:05 2.076143 1.1299 BFGS: 288 15:31:05 2.059506 1.1229 BFGS: 289 15:31:05 2.043014 1.1160 BFGS: 290 15:31:05 2.026666 1.1092 BFGS: 291 15:31:05 2.010460 1.1025 BFGS: 292 15:31:05 1.994395 1.0959 BFGS: 293 15:31:05 1.978469 1.0894 BFGS: 294 15:31:05 1.962680 1.0829 BFGS: 295 15:31:05 1.947029 1.0766 BFGS: 296 15:31:05 1.931512 1.0703 BFGS: 297 15:31:05 1.916129 1.0642 BFGS: 298 15:31:05 1.900878 1.0580 BFGS: 299 15:31:05 1.885758 1.0520 BFGS: 300 15:31:05 1.870767 1.0461 BFGS: 301 15:31:05 1.855905 1.0402 BFGS: 302 15:31:05 1.841170 1.0344 BFGS: 303 15:31:05 1.826561 1.0287 BFGS: 304 15:31:05 1.812076 1.0230 BFGS: 305 15:31:05 1.797714 1.0174 BFGS: 306 15:31:05 1.783475 1.0119 BFGS: 307 15:31:05 1.769357 1.0064 BFGS: 308 15:31:05 1.755359 1.0010 BFGS: 309 15:31:05 1.741479 0.9957 BFGS: 310 15:31:05 1.727717 0.9904 BFGS: 311 15:31:05 1.714072 0.9852 BFGS: 312 15:31:05 1.700542 0.9801 BFGS: 313 15:31:05 1.687126 0.9750 BFGS: 314 15:31:05 1.673824 0.9699 BFGS: 315 15:31:05 1.660634 0.9650 BFGS: 316 15:31:05 1.647555 0.9600 BFGS: 317 15:31:05 1.634587 0.9552 BFGS: 318 15:31:05 1.621728 0.9503 BFGS: 319 15:31:05 1.608978 0.9456 BFGS: 320 15:31:05 1.596335 0.9408 BFGS: 321 15:31:05 1.583798 0.9362 BFGS: 322 15:31:05 1.571368 0.9316 BFGS: 323 15:31:05 1.559041 0.9270 BFGS: 324 15:31:05 1.546819 0.9225 BFGS: 325 15:31:05 1.534699 0.9180 BFGS: 326 15:31:05 1.522682 0.9135 BFGS: 327 15:31:05 1.510766 0.9091 BFGS: 328 15:31:05 1.498950 0.9048 BFGS: 329 15:31:05 1.487233 0.9005 BFGS: 330 15:31:05 1.475616 0.8962 BFGS: 331 15:31:05 1.464096 0.8920 BFGS: 332 15:31:05 1.452673 0.8878 BFGS: 333 15:31:05 1.441347 0.8836 BFGS: 334 15:31:05 1.430116 0.8795 BFGS: 335 15:31:05 1.418980 0.8755 BFGS: 336 15:31:05 1.407938 0.8714 BFGS: 337 15:31:05 1.396989 0.8674 BFGS: 338 15:31:05 1.386133 0.8635 BFGS: 339 15:31:05 1.375369 0.8595 BFGS: 340 15:31:05 1.364696 0.8556 BFGS: 341 15:31:05 1.354113 0.8518 BFGS: 342 15:31:05 1.343620 0.8479 BFGS: 343 15:31:05 1.333216 0.8441 BFGS: 344 15:31:05 1.322900 0.8404 BFGS: 345 15:31:05 1.312673 0.8366 BFGS: 346 15:31:05 1.302532 0.8329 BFGS: 347 15:31:05 1.292477 0.8293 BFGS: 348 15:31:06 1.282509 0.8256 BFGS: 349 15:31:06 1.272625 0.8220 BFGS: 350 15:31:06 1.262827 0.8184 BFGS: 351 15:31:06 1.253112 0.8148 BFGS: 352 15:31:06 1.243480 0.8113 BFGS: 353 15:31:06 1.233931 0.8078 BFGS: 354 15:31:06 1.224464 0.8043 BFGS: 355 15:31:06 1.215079 0.8009 BFGS: 356 15:31:06 1.205775 0.7974 BFGS: 357 15:31:06 1.196551 0.7940 BFGS: 358 15:31:06 1.187407 0.7907 BFGS: 359 15:31:06 1.178342 0.7873 BFGS: 360 15:31:06 1.169356 0.7840 BFGS: 361 15:31:06 1.160448 0.7807 BFGS: 362 15:31:06 1.151617 0.7774 BFGS: 363 15:31:06 1.142864 0.7741 BFGS: 364 15:31:06 1.134188 0.7709 BFGS: 365 15:31:06 1.125587 0.7677 BFGS: 366 15:31:06 1.117062 0.7645 BFGS: 367 15:31:06 1.108612 0.7613 BFGS: 368 15:31:06 1.100237 0.7581 BFGS: 369 15:31:06 1.091936 0.7550 BFGS: 370 15:31:06 1.083708 0.7519 BFGS: 371 15:31:06 1.075553 0.7488 BFGS: 372 15:31:06 1.067472 0.7457 BFGS: 373 15:31:06 1.059462 0.7427 BFGS: 374 15:31:06 1.051524 0.7396 BFGS: 375 15:31:06 1.043657 0.7366 BFGS: 376 15:31:06 1.035860 0.7336 BFGS: 377 15:31:06 1.028135 0.7307 BFGS: 378 15:31:06 1.020479 0.7277 BFGS: 379 15:31:06 1.012892 0.7247 BFGS: 380 15:31:06 1.005374 0.7218 BFGS: 381 15:31:06 0.997925 0.7189 BFGS: 382 15:31:06 0.990545 0.7160 BFGS: 383 15:31:06 0.983226 0.7124 BFGS: 384 15:31:06 0.975949 0.7084 BFGS: 385 15:31:06 0.968714 0.7044 BFGS: 386 15:31:06 0.961520 0.7005 BFGS: 387 15:31:06 0.954367 0.6965 BFGS: 388 15:31:06 0.947255 0.6926 BFGS: 389 15:31:06 0.940183 0.6887 BFGS: 390 15:31:06 0.933152 0.6849 BFGS: 391 15:31:06 0.926160 0.6810 BFGS: 392 15:31:06 0.919208 0.6772 BFGS: 393 15:31:06 0.912295 0.6734 BFGS: 394 15:31:06 0.905422 0.6696 BFGS: 395 15:31:06 0.898587 0.6659 BFGS: 396 15:31:06 0.891792 0.6622 BFGS: 397 15:31:06 0.885034 0.6584 BFGS: 398 15:31:06 0.878316 0.6548 BFGS: 399 15:31:06 0.871635 0.6511 BFGS: 400 15:31:06 0.864992 0.6475 BFGS: 401 15:31:06 0.858386 0.6438 BFGS: 402 15:31:06 0.851818 0.6402 BFGS: 403 15:31:06 0.845288 0.6366 BFGS: 404 15:31:06 0.838794 0.6331 BFGS: 405 15:31:06 0.832337 0.6295 BFGS: 406 15:31:06 0.825917 0.6260 BFGS: 407 15:31:06 0.819533 0.6225 BFGS: 408 15:31:06 0.813185 0.6190 BFGS: 409 15:31:06 0.806873 0.6156 BFGS: 410 15:31:06 0.800597 0.6121 BFGS: 411 15:31:06 0.794356 0.6087 BFGS: 412 15:31:06 0.788151 0.6053 BFGS: 413 15:31:06 0.781981 0.6019 BFGS: 414 15:31:06 0.775846 0.5985 BFGS: 415 15:31:06 0.769745 0.5952 BFGS: 416 15:31:06 0.763680 0.5918 BFGS: 417 15:31:06 0.757649 0.5885 BFGS: 418 15:31:06 0.751652 0.5852 BFGS: 419 15:31:06 0.745689 0.5819 BFGS: 420 15:31:06 0.739760 0.5786 BFGS: 421 15:31:06 0.733865 0.5754 BFGS: 422 15:31:06 0.728003 0.5721 BFGS: 423 15:31:06 0.722175 0.5689 BFGS: 424 15:31:06 0.716380 0.5657 BFGS: 425 15:31:06 0.710618 0.5625 BFGS: 426 15:31:06 0.704888 0.5593 BFGS: 427 15:31:06 0.699192 0.5562 BFGS: 428 15:31:06 0.693528 0.5530 BFGS: 429 15:31:06 0.687896 0.5499 BFGS: 430 15:31:06 0.682297 0.5468 BFGS: 431 15:31:06 0.676729 0.5437 BFGS: 432 15:31:06 0.671194 0.5406 BFGS: 433 15:31:06 0.665690 0.5376 BFGS: 434 15:31:06 0.660218 0.5345 BFGS: 435 15:31:06 0.654777 0.5315 BFGS: 436 15:31:06 0.649368 0.5285 BFGS: 437 15:31:06 0.643989 0.5255 BFGS: 438 15:31:06 0.638642 0.5225 BFGS: 439 15:31:06 0.633325 0.5195 BFGS: 440 15:31:06 0.628039 0.5165 BFGS: 441 15:31:06 0.622783 0.5136 BFGS: 442 15:31:06 0.617558 0.5106 BFGS: 443 15:31:06 0.612363 0.5077 BFGS: 444 15:31:06 0.607199 0.5048 BFGS: 445 15:31:06 0.602064 0.5019 BFGS: 446 15:31:06 0.596959 0.4990 BFGS: 447 15:31:06 0.591883 0.4961 BFGS: 448 15:31:06 0.586837 0.4933 BFGS: 449 15:31:06 0.581821 0.4904 BFGS: 450 15:31:06 0.576833 0.4876 BFGS: 451 15:31:06 0.571875 0.4848 BFGS: 452 15:31:06 0.566946 0.4820 BFGS: 453 15:31:06 0.562046 0.4792 BFGS: 454 15:31:06 0.557174 0.4764 BFGS: 455 15:31:06 0.552331 0.4736 BFGS: 456 15:31:06 0.547516 0.4709 BFGS: 457 15:31:06 0.542730 0.4681 BFGS: 458 15:31:06 0.537972 0.4654 BFGS: 459 15:31:06 0.533242 0.4627 BFGS: 460 15:31:06 0.528540 0.4600 BFGS: 461 15:31:06 0.523865 0.4573 BFGS: 462 15:31:06 0.519219 0.4546 BFGS: 463 15:31:06 0.514600 0.4519 BFGS: 464 15:31:06 0.510008 0.4493 BFGS: 465 15:31:06 0.505444 0.4466 BFGS: 466 15:31:06 0.500907 0.4440 BFGS: 467 15:31:06 0.496397 0.4413 BFGS: 468 15:31:06 0.491914 0.4387 BFGS: 469 15:31:06 0.487458 0.4361 BFGS: 470 15:31:06 0.483028 0.4335 BFGS: 471 15:31:06 0.478626 0.4309 BFGS: 472 15:31:06 0.474249 0.4284 BFGS: 473 15:31:06 0.469899 0.4258 BFGS: 474 15:31:06 0.465576 0.4233 BFGS: 475 15:31:06 0.461278 0.4207 BFGS: 476 15:31:06 0.457007 0.4182 BFGS: 477 15:31:06 0.452762 0.4157 BFGS: 478 15:31:06 0.448542 0.4132 BFGS: 479 15:31:06 0.444348 0.4107 BFGS: 480 15:31:06 0.440180 0.4082 BFGS: 481 15:31:06 0.436037 0.4057 BFGS: 482 15:31:06 0.431920 0.4032 BFGS: 483 15:31:06 0.427828 0.4008 BFGS: 484 15:31:06 0.423761 0.3983 BFGS: 485 15:31:06 0.419719 0.3959 BFGS: 486 15:31:06 0.415703 0.3935 BFGS: 487 15:31:06 0.411711 0.3910 BFGS: 488 15:31:06 0.407744 0.3886 BFGS: 489 15:31:06 0.403801 0.3862 BFGS: 490 15:31:06 0.399883 0.3838 BFGS: 491 15:31:06 0.395990 0.3815 BFGS: 492 15:31:06 0.392121 0.3791 BFGS: 493 15:31:06 0.388276 0.3767 BFGS: 494 15:31:06 0.384456 0.3744 BFGS: 495 15:31:06 0.380659 0.3720 BFGS: 496 15:31:06 0.376887 0.3697 BFGS: 497 15:31:06 0.373138 0.3674 BFGS: 498 15:31:06 0.369414 0.3651 BFGS: 499 15:31:06 0.365712 0.3628 BFGS: 500 15:31:06 0.362035 0.3605 BFGS: 501 15:31:06 0.358381 0.3582 BFGS: 502 15:31:06 0.354750 0.3559 BFGS: 503 15:31:06 0.351143 0.3536 BFGS: 504 15:31:06 0.347559 0.3514 BFGS: 505 15:31:06 0.343998 0.3491 BFGS: 506 15:31:06 0.340460 0.3469 BFGS: 507 15:31:06 0.336946 0.3446 BFGS: 508 15:31:06 0.333454 0.3424 BFGS: 509 15:31:06 0.329984 0.3402 BFGS: 510 15:31:06 0.326538 0.3380 BFGS: 511 15:31:06 0.323114 0.3358 BFGS: 512 15:31:06 0.319712 0.3336 BFGS: 513 15:31:06 0.316333 0.3314 BFGS: 514 15:31:06 0.312977 0.3292 BFGS: 515 15:31:06 0.309642 0.3271 BFGS: 516 15:31:06 0.306330 0.3249 BFGS: 517 15:31:06 0.303040 0.3227 BFGS: 518 15:31:06 0.299772 0.3206 BFGS: 519 15:31:06 0.296526 0.3185 BFGS: 520 15:31:06 0.293301 0.3163 BFGS: 521 15:31:06 0.290098 0.3142 BFGS: 522 15:31:06 0.286917 0.3121 BFGS: 523 15:31:06 0.283758 0.3100 BFGS: 524 15:31:06 0.280620 0.3079 BFGS: 525 15:31:06 0.277504 0.3058 BFGS: 526 15:31:06 0.274408 0.3037 BFGS: 527 15:31:06 0.271335 0.3017 BFGS: 528 15:31:06 0.268282 0.2996 BFGS: 529 15:31:06 0.265250 0.2975 BFGS: 530 15:31:06 0.262240 0.2955 BFGS: 531 15:31:06 0.259250 0.2934 BFGS: 532 15:31:06 0.256281 0.2914 BFGS: 533 15:31:06 0.253333 0.2894 BFGS: 534 15:31:06 0.250406 0.2873 BFGS: 535 15:31:06 0.247499 0.2853 BFGS: 536 15:31:06 0.244613 0.2833 BFGS: 537 15:31:06 0.241748 0.2813 BFGS: 538 15:31:06 0.238903 0.2793 BFGS: 539 15:31:06 0.236078 0.2773 BFGS: 540 15:31:06 0.233273 0.2754 BFGS: 541 15:31:06 0.230489 0.2734 BFGS: 542 15:31:06 0.227725 0.2714 BFGS: 543 15:31:06 0.224980 0.2695 BFGS: 544 15:31:06 0.222256 0.2675 BFGS: 545 15:31:06 0.219552 0.2656 BFGS: 546 15:31:06 0.216867 0.2636 BFGS: 547 15:31:06 0.214202 0.2617 BFGS: 548 15:31:06 0.211557 0.2598 BFGS: 549 15:31:06 0.208932 0.2579 BFGS: 550 15:31:07 0.206326 0.2559 BFGS: 551 15:31:07 0.203739 0.2540 BFGS: 552 15:31:07 0.201172 0.2521 BFGS: 553 15:31:07 0.198625 0.2503 BFGS: 554 15:31:07 0.196096 0.2484 BFGS: 555 15:31:07 0.193587 0.2465 BFGS: 556 15:31:07 0.191097 0.2446 BFGS: 557 15:31:07 0.188626 0.2428 BFGS: 558 15:31:07 0.186174 0.2409 BFGS: 559 15:31:07 0.183741 0.2390 BFGS: 560 15:31:07 0.181326 0.2372 BFGS: 561 15:31:07 0.178931 0.2354 BFGS: 562 15:31:07 0.176554 0.2335 BFGS: 563 15:31:07 0.174196 0.2317 BFGS: 564 15:31:07 0.171856 0.2299 BFGS: 565 15:31:07 0.169536 0.2281 BFGS: 566 15:31:07 0.167233 0.2263 BFGS: 567 15:31:07 0.164949 0.2245 BFGS: 568 15:31:07 0.162683 0.2227 BFGS: 569 15:31:07 0.160436 0.2209 BFGS: 570 15:31:07 0.158207 0.2191 BFGS: 571 15:31:07 0.155996 0.2173 BFGS: 572 15:31:07 0.153803 0.2155 BFGS: 573 15:31:07 0.151628 0.2138 BFGS: 574 15:31:07 0.149471 0.2120 BFGS: 575 15:31:07 0.147332 0.2102 BFGS: 576 15:31:07 0.145210 0.2085 BFGS: 577 15:31:07 0.143107 0.2068 BFGS: 578 15:31:07 0.141021 0.2050 BFGS: 579 15:31:07 0.138953 0.2033 BFGS: 580 15:31:07 0.136903 0.2016 BFGS: 581 15:31:07 0.134870 0.1998 BFGS: 582 15:31:07 0.132855 0.1981 BFGS: 583 15:31:07 0.130857 0.1964 BFGS: 584 15:31:07 0.128876 0.1947 BFGS: 585 15:31:07 0.126913 0.1930 BFGS: 586 15:31:07 0.124967 0.1913 BFGS: 587 15:31:07 0.123038 0.1896 BFGS: 588 15:31:07 0.121126 0.1879 BFGS: 589 15:31:07 0.119232 0.1863 BFGS: 590 15:31:07 0.117354 0.1846 BFGS: 591 15:31:07 0.115494 0.1829 BFGS: 592 15:31:07 0.113650 0.1813 BFGS: 593 15:31:07 0.111823 0.1796 BFGS: 594 15:31:07 0.110013 0.1780 BFGS: 595 15:31:07 0.108220 0.1763 BFGS: 596 15:31:07 0.106443 0.1747 BFGS: 597 15:31:07 0.104683 0.1731 BFGS: 598 15:31:07 0.102940 0.1714 BFGS: 599 15:31:07 0.101213 0.1698 BFGS: 600 15:31:07 0.099503 0.1682 BFGS: 601 15:31:07 0.097809 0.1666 BFGS: 602 15:31:07 0.096132 0.1650 BFGS: 603 15:31:07 0.094470 0.1634 BFGS: 604 15:31:07 0.092825 0.1618 BFGS: 605 15:31:07 0.091197 0.1602 BFGS: 606 15:31:07 0.089584 0.1586 BFGS: 607 15:31:07 0.087988 0.1570 BFGS: 608 15:31:07 0.086407 0.1554 BFGS: 609 15:31:07 0.084843 0.1539 BFGS: 610 15:31:07 0.083294 0.1523 BFGS: 611 15:31:07 0.081762 0.1507 BFGS: 612 15:31:07 0.080245 0.1492 BFGS: 613 15:31:07 0.078744 0.1476 BFGS: 614 15:31:07 0.077259 0.1461 BFGS: 615 15:31:07 0.075789 0.1445 BFGS: 616 15:31:07 0.074336 0.1430 BFGS: 617 15:31:07 0.072897 0.1414 BFGS: 618 15:31:07 0.071475 0.1399 BFGS: 619 15:31:07 0.070068 0.1384 BFGS: 620 15:31:07 0.068676 0.1369 BFGS: 621 15:31:07 0.067300 0.1354 BFGS: 622 15:31:07 0.065939 0.1338 BFGS: 623 15:31:07 0.064593 0.1323 BFGS: 624 15:31:07 0.063263 0.1308 BFGS: 625 15:31:07 0.061948 0.1293 BFGS: 626 15:31:07 0.060648 0.1278 BFGS: 627 15:31:07 0.059363 0.1264 BFGS: 628 15:31:07 0.058093 0.1249 BFGS: 629 15:31:07 0.056838 0.1234 BFGS: 630 15:31:07 0.055598 0.1219 BFGS: 631 15:31:07 0.054374 0.1205 BFGS: 632 15:31:07 0.053164 0.1190 BFGS: 633 15:31:07 0.051968 0.1175 BFGS: 634 15:31:07 0.050788 0.1161 BFGS: 635 15:31:07 0.049623 0.1146 BFGS: 636 15:31:07 0.048472 0.1132 BFGS: 637 15:31:07 0.047336 0.1117 BFGS: 638 15:31:07 0.046214 0.1103 BFGS: 639 15:31:07 0.045107 0.1088 BFGS: 640 15:31:07 0.044014 0.1074 BFGS: 641 15:31:07 0.042936 0.1060 BFGS: 642 15:31:07 0.041873 0.1046 BFGS: 643 15:31:07 0.040824 0.1031 BFGS: 644 15:31:07 0.039789 0.1017 BFGS: 645 15:31:07 0.038768 0.1003 BFGS: 646 15:31:07 0.037762 0.0989 BFGS: 647 15:31:07 0.036770 0.0975 BFGS: 648 15:31:07 0.035792 0.0961 BFGS: 649 15:31:07 0.034829 0.0947 BFGS: 650 15:31:07 0.033879 0.0933 BFGS: 651 15:31:07 0.032943 0.0919 BFGS: 652 15:31:07 0.032022 0.0906 BFGS: 653 15:31:07 0.031114 0.0892 BFGS: 654 15:31:07 0.030221 0.0878 BFGS: 655 15:31:07 0.029341 0.0864 BFGS: 656 15:31:07 0.028475 0.0851 BFGS: 657 15:31:07 0.027623 0.0837 BFGS: 658 15:31:07 0.026784 0.0824 BFGS: 659 15:31:07 0.025960 0.0810 BFGS: 660 15:31:07 0.025149 0.0797 BFGS: 661 15:31:07 0.024352 0.0783 BFGS: 662 15:31:07 0.023568 0.0770 BFGS: 663 15:31:07 0.022798 0.0756 BFGS: 664 15:31:07 0.022041 0.0743 BFGS: 665 15:31:07 0.021298 0.0730 BFGS: 666 15:31:07 0.020568 0.0716 BFGS: 667 15:31:07 0.019852 0.0703 BFGS: 668 15:31:07 0.019149 0.0690 BFGS: 669 15:31:07 0.018460 0.0677 BFGS: 670 15:31:07 0.017783 0.0664 BFGS: 671 15:31:07 0.017120 0.0650 BFGS: 672 15:31:07 0.016471 0.0637 BFGS: 673 15:31:07 0.015834 0.0624 BFGS: 674 15:31:07 0.015211 0.0611 BFGS: 675 15:31:07 0.014600 0.0598 BFGS: 676 15:31:07 0.014003 0.0586 BFGS: 677 15:31:07 0.013419 0.0573 BFGS: 678 15:31:07 0.012847 0.0560 BFGS: 679 15:31:07 0.012289 0.0547 BFGS: 680 15:31:07 0.011743 0.0534 BFGS: 681 15:31:07 0.011211 0.0522 BFGS: 682 15:31:07 0.010691 0.0509 BFGS: 683 15:31:07 0.010184 0.0496 BFGS: 684 15:31:07 0.009690 0.0484 BFGS: 685 15:31:07 0.009209 0.0471 BFGS: 686 15:31:07 0.008740 0.0458 BFGS: 687 15:31:07 0.008284 0.0446 BFGS: 688 15:31:07 0.007841 0.0433 BFGS: 689 15:31:07 0.007410 0.0421 BFGS: 690 15:31:07 0.006991 0.0409 BFGS: 691 15:31:07 0.006586 0.0396 BFGS: 692 15:31:07 0.006192 0.0384 BFGS: 693 15:31:07 0.005812 0.0372 BFGS: 694 15:31:07 0.005443 0.0359 BFGS: 695 15:31:07 0.005087 0.0347 BFGS: 696 15:31:07 0.004744 0.0335 BFGS: 697 15:31:07 0.004412 0.0323 BFGS: 698 15:31:07 0.004093 0.0310 BFGS: 699 15:31:07 0.003786 0.0298 BFGS: 700 15:31:07 0.003492 0.0286 BFGS: 701 15:31:07 0.003209 0.0274 BFGS: 702 15:31:07 0.002939 0.0262 BFGS: 703 15:31:07 0.002681 0.0250 BFGS: 704 15:31:07 0.002435 0.0238 BFGS: 705 15:31:07 0.002201 0.0226 BFGS: 706 15:31:07 0.001979 0.0214 BFGS: 707 15:31:07 0.001769 0.0202 BFGS: 708 15:31:07 0.001571 0.0191 BFGS: 709 15:31:07 0.001385 0.0179 BFGS: 710 15:31:07 0.001210 0.0167 BFGS: 711 15:31:07 0.001048 0.0155 BFGS: 712 15:31:07 0.000897 0.0144 BFGS: 713 15:31:07 0.000759 0.0132 BFGS: 714 15:31:07 0.000632 0.0120 BFGS: 715 15:31:07 0.000516 0.0109 BFGS: 716 15:31:07 0.000413 0.0097 BFGS: 717 15:31:07 0.000321 0.0085 BFGS: 718 15:31:07 0.000241 0.0074 BFGS: 719 15:31:07 0.000172 0.0062 BFGS: 720 15:31:07 0.000115 0.0051 BFGS: 721 15:31:07 0.000069 0.0040 BFGS: 722 15:31:07 0.000035 0.0028 BFGS: 723 15:31:07 0.000012 0.0017 BFGS: 724 15:31:07 0.000001 0.0005 BFGS: 725 15:31:07 0.000000 0.0000 BFGS: 726 15:31:07 0.000000 0.0000 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