element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] 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 = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 08:39:12 -119.575020 0.5571 BFGS: 1 08:39:12 -119.730652 0.4244 BFGS: 2 08:39:12 -120.086969 0.3887 BFGS: 3 08:39:12 -120.096153 0.3894 BFGS: 4 08:39:12 -120.109673 0.3881 BFGS: 5 08:39:12 -120.119705 0.3845 BFGS: 6 08:39:12 -120.132480 0.3782 BFGS: 7 08:39:12 -120.148381 0.3704 BFGS: 8 08:39:12 -120.164993 0.3634 BFGS: 9 08:39:12 -120.182244 0.3572 BFGS: 10 08:39:12 -120.199639 0.3515 BFGS: 11 08:39:12 -120.216809 0.3463 BFGS: 12 08:39:12 -120.233582 0.3414 BFGS: 13 08:39:12 -120.249930 0.3368 BFGS: 14 08:39:12 -120.265908 0.3324 BFGS: 15 08:39:12 -120.281598 0.3281 BFGS: 16 08:39:12 -120.297085 0.3239 BFGS: 17 08:39:13 -120.312442 0.3199 BFGS: 18 08:39:13 -120.327726 0.3158 BFGS: 19 08:39:13 -120.342980 0.3119 BFGS: 20 08:39:13 -120.358236 0.3080 BFGS: 21 08:39:13 -120.373513 0.3041 BFGS: 22 08:39:13 -120.388825 0.3002 BFGS: 23 08:39:13 -120.404179 0.2964 BFGS: 24 08:39:13 -120.419577 0.2926 BFGS: 25 08:39:13 -120.435018 0.2888 BFGS: 26 08:39:13 -120.450499 0.2850 BFGS: 27 08:39:13 -120.466015 0.2812 BFGS: 28 08:39:13 -120.481560 0.2775 BFGS: 29 08:39:13 -120.497125 0.2738 BFGS: 30 08:39:13 -120.512704 0.2701 BFGS: 31 08:39:13 -120.528286 0.2664 BFGS: 32 08:39:13 -120.543863 0.2627 BFGS: 33 08:39:13 -120.559426 0.2590 BFGS: 34 08:39:13 -120.574965 0.2553 BFGS: 35 08:39:13 -120.590470 0.2517 BFGS: 36 08:39:13 -120.605934 0.2481 BFGS: 37 08:39:13 -120.621345 0.2445 BFGS: 38 08:39:13 -120.636695 0.2409 BFGS: 39 08:39:13 -120.651976 0.2373 BFGS: 40 08:39:13 -120.667177 0.2337 BFGS: 41 08:39:13 -120.682291 0.2302 BFGS: 42 08:39:13 -120.697309 0.2266 BFGS: 43 08:39:13 -120.712223 0.2231 BFGS: 44 08:39:13 -120.727025 0.2196 BFGS: 45 08:39:13 -120.741708 0.2161 BFGS: 46 08:39:13 -120.756260 0.2127 BFGS: 47 08:39:13 -120.770673 0.2092 BFGS: 48 08:39:13 -120.784943 0.2058 BFGS: 49 08:39:13 -120.799065 0.2024 BFGS: 50 08:39:13 -120.813033 0.1990 BFGS: 51 08:39:13 -120.826842 0.1956 BFGS: 52 08:39:13 -120.840487 0.1923 BFGS: 53 08:39:13 -120.853964 0.1889 BFGS: 54 08:39:13 -120.867269 0.1856 BFGS: 55 08:39:13 -120.880397 0.1823 BFGS: 56 08:39:13 -120.893345 0.1790 BFGS: 57 08:39:14 -120.906109 0.1758 BFGS: 58 08:39:14 -120.918685 0.1725 BFGS: 59 08:39:14 -120.931072 0.1693 BFGS: 60 08:39:14 -120.943266 0.1661 BFGS: 61 08:39:14 -120.955264 0.1629 BFGS: 62 08:39:14 -120.967065 0.1597 BFGS: 63 08:39:14 -120.978666 0.1566 BFGS: 64 08:39:14 -120.990065 0.1534 BFGS: 65 08:39:14 -121.001262 0.1503 BFGS: 66 08:39:14 -121.012253 0.1472 BFGS: 67 08:39:14 -121.023039 0.1441 BFGS: 68 08:39:14 -121.033618 0.1410 BFGS: 69 08:39:14 -121.043989 0.1380 BFGS: 70 08:39:14 -121.054152 0.1348 BFGS: 71 08:39:14 -121.064113 0.1317 BFGS: 72 08:39:14 -121.073866 0.1286 BFGS: 73 08:39:14 -121.083410 0.1255 BFGS: 74 08:39:14 -121.092742 0.1224 BFGS: 75 08:39:14 -121.101861 0.1193 BFGS: 76 08:39:14 -121.110767 0.1163 BFGS: 77 08:39:14 -121.119460 0.1133 BFGS: 78 08:39:14 -121.127939 0.1103 BFGS: 79 08:39:14 -121.136204 0.1073 BFGS: 80 08:39:14 -121.144256 0.1043 BFGS: 81 08:39:14 -121.152095 0.1014 BFGS: 82 08:39:14 -121.159720 0.0984 BFGS: 83 08:39:14 -121.167133 0.0955 BFGS: 84 08:39:14 -121.174333 0.0926 BFGS: 85 08:39:14 -121.181323 0.0898 BFGS: 86 08:39:14 -121.188101 0.0869 BFGS: 87 08:39:14 -121.194670 0.0840 BFGS: 88 08:39:14 -121.201025 0.0811 BFGS: 89 08:39:14 -121.207171 0.0782 BFGS: 90 08:39:14 -121.213106 0.0752 BFGS: 91 08:39:14 -121.218830 0.0723 BFGS: 92 08:39:14 -121.224343 0.0695 BFGS: 93 08:39:14 -121.229648 0.0708 BFGS: 94 08:39:14 -121.234745 0.0735 BFGS: 95 08:39:14 -121.239635 0.0763 BFGS: 96 08:39:15 -121.244320 0.0790 BFGS: 97 08:39:15 -121.248802 0.0817 BFGS: 98 08:39:15 -121.253081 0.0844 BFGS: 99 08:39:15 -121.257161 0.0871 BFGS: 100 08:39:15 -121.261042 0.0898 BFGS: 101 08:39:15 -121.264726 0.0925 BFGS: 102 08:39:15 -121.268216 0.0952 BFGS: 103 08:39:15 -121.271514 0.0978 BFGS: 104 08:39:15 -121.274622 0.1005 BFGS: 105 08:39:15 -121.277542 0.1031 BFGS: 106 08:39:15 -121.280278 0.1057 BFGS: 107 08:39:15 -121.282832 0.1083 BFGS: 108 08:39:15 -121.285208 0.1109 BFGS: 109 08:39:15 -121.287408 0.1135 BFGS: 110 08:39:15 -121.289438 0.1161 BFGS: 111 08:39:15 -121.291300 0.1187 BFGS: 112 08:39:15 -121.293001 0.1212 BFGS: 113 08:39:15 -121.294546 0.1237 BFGS: 114 08:39:15 -121.295942 0.1263 BFGS: 115 08:39:15 -121.297196 0.1288 BFGS: 116 08:39:15 -121.298319 0.1312 BFGS: 117 08:39:15 -121.299322 0.1337 BFGS: 118 08:39:15 -121.300221 0.1361 BFGS: 119 08:39:15 -121.301036 0.1385 BFGS: 120 08:39:15 -121.301791 0.1409 BFGS: 121 08:39:15 -121.302520 0.1432 BFGS: 122 08:39:15 -121.303264 0.1454 BFGS: 123 08:39:15 -121.304067 0.1476 BFGS: 124 08:39:15 -121.304980 0.1497 BFGS: 125 08:39:15 -121.306049 0.1517 BFGS: 126 08:39:15 -121.307317 0.1536 BFGS: 127 08:39:15 -121.308820 0.1555 BFGS: 128 08:39:15 -121.310585 0.1572 BFGS: 129 08:39:15 -121.312633 0.1588 BFGS: 130 08:39:16 -121.314978 0.1602 BFGS: 131 08:39:16 -121.317626 0.1616 BFGS: 132 08:39:16 -121.320578 0.1628 BFGS: 133 08:39:16 -121.323828 0.1639 BFGS: 134 08:39:16 -121.327365 0.1650 BFGS: 135 08:39:16 -121.331175 0.1659 BFGS: 136 08:39:16 -121.335238 0.1668 BFGS: 137 08:39:16 -121.339525 0.1675 BFGS: 138 08:39:16 -121.344006 0.1682 BFGS: 139 08:39:16 -121.348648 0.1687 BFGS: 140 08:39:16 -121.353338 0.1692 BFGS: 141 08:39:16 -121.358032 0.1697 BFGS: 142 08:39:16 -121.362728 0.1700 BFGS: 143 08:39:16 -121.367421 0.1704 BFGS: 144 08:39:16 -121.372109 0.1707 BFGS: 145 08:39:16 -121.376791 0.1709 BFGS: 146 08:39:16 -121.381464 0.1712 BFGS: 147 08:39:16 -121.386131 0.1715 BFGS: 148 08:39:16 -121.390801 0.1717 BFGS: 149 08:39:16 -121.395492 0.1720 BFGS: 150 08:39:16 -121.400221 0.1722 BFGS: 151 08:39:16 -121.405001 0.1724 BFGS: 152 08:39:16 -121.409844 0.1725 BFGS: 153 08:39:16 -121.414759 0.1727 BFGS: 154 08:39:16 -121.419752 0.1727 BFGS: 155 08:39:16 -121.424829 0.1728 BFGS: 156 08:39:16 -121.430004 0.1727 BFGS: 157 08:39:16 -121.435289 0.1727 BFGS: 158 08:39:16 -121.440683 0.1725 BFGS: 159 08:39:16 -121.446184 0.1723 BFGS: 160 08:39:16 -121.451792 0.1721 BFGS: 161 08:39:16 -121.457508 0.1718 BFGS: 162 08:39:16 -121.463333 0.1715 BFGS: 163 08:39:16 -121.469267 0.1712 BFGS: 164 08:39:16 -121.475310 0.1710 BFGS: 165 08:39:16 -121.481459 0.1707 BFGS: 166 08:39:16 -121.487719 0.1703 BFGS: 167 08:39:16 -121.494091 0.1700 BFGS: 168 08:39:16 -121.500578 0.1696 BFGS: 169 08:39:17 -121.507183 0.1693 BFGS: 170 08:39:17 -121.513910 0.1689 BFGS: 171 08:39:17 -121.520762 0.1684 BFGS: 172 08:39:17 -121.527743 0.1680 BFGS: 173 08:39:17 -121.534856 0.1676 BFGS: 174 08:39:17 -121.542104 0.1671 BFGS: 175 08:39:17 -121.549479 0.1667 BFGS: 176 08:39:17 -121.556987 0.1662 BFGS: 177 08:39:17 -121.564632 0.1657 BFGS: 178 08:39:17 -121.572421 0.1652 BFGS: 179 08:39:17 -121.580359 0.1647 BFGS: 180 08:39:17 -121.588450 0.1642 BFGS: 181 08:39:17 -121.596655 0.1637 BFGS: 182 08:39:17 -121.604926 0.1632 BFGS: 183 08:39:17 -121.613265 0.1627 BFGS: 184 08:39:17 -121.621672 0.1623 BFGS: 185 08:39:17 -121.630148 0.1618 BFGS: 186 08:39:17 -121.638694 0.1613 BFGS: 187 08:39:17 -121.647311 0.1608 BFGS: 188 08:39:17 -121.656000 0.1603 BFGS: 189 08:39:17 -121.664761 0.1599 BFGS: 190 08:39:17 -121.673596 0.1594 BFGS: 191 08:39:17 -121.682505 0.1589 BFGS: 192 08:39:17 -121.691490 0.1585 BFGS: 193 08:39:17 -121.700551 0.1580 BFGS: 194 08:39:17 -121.709689 0.1576 BFGS: 195 08:39:17 -121.718906 0.1571 BFGS: 196 08:39:17 -121.728203 0.1567 BFGS: 197 08:39:17 -121.737583 0.1562 BFGS: 198 08:39:17 -121.747044 0.1558 BFGS: 199 08:39:17 -121.756588 0.1554 BFGS: 200 08:39:17 -121.766215 0.1550 BFGS: 201 08:39:17 -121.775925 0.1546 BFGS: 202 08:39:17 -121.785719 0.1542 BFGS: 203 08:39:17 -121.795596 0.1538 BFGS: 204 08:39:18 -121.805558 0.1534 BFGS: 205 08:39:18 -121.815605 0.1530 BFGS: 206 08:39:18 -121.825736 0.1526 BFGS: 207 08:39:18 -121.835952 0.1522 BFGS: 208 08:39:18 -121.846252 0.1519 BFGS: 209 08:39:18 -121.856638 0.1515 BFGS: 210 08:39:18 -121.867109 0.1512 BFGS: 211 08:39:18 -121.877665 0.1508 BFGS: 212 08:39:18 -121.888305 0.1505 BFGS: 213 08:39:18 -121.899031 0.1501 BFGS: 214 08:39:18 -121.909841 0.1498 BFGS: 215 08:39:18 -121.920732 0.1494 BFGS: 216 08:39:18 -121.931706 0.1491 BFGS: 217 08:39:18 -121.942763 0.1487 BFGS: 218 08:39:18 -121.953903 0.1484 BFGS: 219 08:39:18 -121.965127 0.1481 BFGS: 220 08:39:18 -121.976432 0.1477 BFGS: 221 08:39:18 -121.987808 0.1474 BFGS: 222 08:39:18 -121.999261 0.1470 BFGS: 223 08:39:18 -122.010791 0.1467 BFGS: 224 08:39:18 -122.022400 0.1463 BFGS: 225 08:39:18 -122.034089 0.1460 BFGS: 226 08:39:18 -122.045856 0.1457 BFGS: 227 08:39:18 -122.057703 0.1454 BFGS: 228 08:39:18 -122.069628 0.1450 BFGS: 229 08:39:18 -122.081632 0.1447 BFGS: 230 08:39:18 -122.093714 0.1444 BFGS: 231 08:39:18 -122.105874 0.1441 BFGS: 232 08:39:18 -122.118111 0.1438 BFGS: 233 08:39:18 -122.130425 0.1435 BFGS: 234 08:39:18 -122.142816 0.1433 BFGS: 235 08:39:18 -122.155282 0.1430 BFGS: 236 08:39:18 -122.167824 0.1427 BFGS: 237 08:39:19 -122.180441 0.1424 BFGS: 238 08:39:19 -122.193132 0.1422 BFGS: 239 08:39:19 -122.205897 0.1419 BFGS: 240 08:39:19 -122.218736 0.1417 BFGS: 241 08:39:19 -122.231648 0.1414 BFGS: 242 08:39:19 -122.244632 0.1412 BFGS: 243 08:39:19 -122.257700 0.1410 BFGS: 244 08:39:19 -122.270860 0.1408 BFGS: 245 08:39:19 -122.284103 0.1409 BFGS: 246 08:39:19 -122.297423 0.1425 BFGS: 247 08:39:19 -122.310817 0.1441 BFGS: 248 08:39:19 -122.324284 0.1457 BFGS: 249 08:39:19 -122.337822 0.1473 BFGS: 250 08:39:19 -122.351430 0.1489 BFGS: 251 08:39:19 -122.365106 0.1505 BFGS: 252 08:39:19 -122.378851 0.1520 BFGS: 253 08:39:19 -122.392663 0.1536 BFGS: 254 08:39:19 -122.406541 0.1551 BFGS: 255 08:39:19 -122.420478 0.1565 BFGS: 256 08:39:19 -122.434450 0.1579 BFGS: 257 08:39:19 -122.448467 0.1592 BFGS: 258 08:39:19 -122.462533 0.1606 BFGS: 259 08:39:19 -122.476651 0.1619 BFGS: 260 08:39:19 -122.490822 0.1632 BFGS: 261 08:39:19 -122.505045 0.1645 BFGS: 262 08:39:19 -122.519321 0.1657 BFGS: 263 08:39:19 -122.533639 0.1668 BFGS: 264 08:39:19 -122.547943 0.1677 BFGS: 265 08:39:19 -122.562260 0.1686 BFGS: 266 08:39:19 -122.576602 0.1695 BFGS: 267 08:39:19 -122.590971 0.1704 BFGS: 268 08:39:19 -122.605371 0.1713 BFGS: 269 08:39:19 -122.619800 0.1721 BFGS: 270 08:39:20 -122.634258 0.1729 BFGS: 271 08:39:20 -122.648746 0.1738 BFGS: 272 08:39:20 -122.663262 0.1746 BFGS: 273 08:39:20 -122.677805 0.1754 BFGS: 274 08:39:20 -122.692376 0.1761 BFGS: 275 08:39:20 -122.706973 0.1769 BFGS: 276 08:39:20 -122.721595 0.1776 BFGS: 277 08:39:20 -122.736242 0.1784 BFGS: 278 08:39:20 -122.750912 0.1791 BFGS: 279 08:39:20 -122.765606 0.1798 BFGS: 280 08:39:20 -122.780318 0.1806 BFGS: 281 08:39:20 -122.795050 0.1813 BFGS: 282 08:39:20 -122.809801 0.1819 BFGS: 283 08:39:20 -122.824573 0.1826 BFGS: 284 08:39:20 -122.839364 0.1833 BFGS: 285 08:39:20 -122.854174 0.1839 BFGS: 286 08:39:20 -122.869003 0.1845 BFGS: 287 08:39:20 -122.883849 0.1851 BFGS: 288 08:39:20 -122.898712 0.1857 BFGS: 289 08:39:20 -122.913590 0.1863 BFGS: 290 08:39:20 -122.928483 0.1869 BFGS: 291 08:39:20 -122.943391 0.1874 BFGS: 292 08:39:20 -122.958312 0.1879 BFGS: 293 08:39:20 -122.973245 0.1885 BFGS: 294 08:39:20 -122.988190 0.1890 BFGS: 295 08:39:20 -123.003145 0.1894 BFGS: 296 08:39:20 -123.018110 0.1899 BFGS: 297 08:39:20 -123.033084 0.1903 BFGS: 298 08:39:20 -123.048066 0.1908 BFGS: 299 08:39:20 -123.063055 0.1912 BFGS: 300 08:39:20 -123.078050 0.1916 BFGS: 301 08:39:20 -123.093067 0.1921 BFGS: 302 08:39:20 -123.108133 0.1926 BFGS: 303 08:39:21 -123.123224 0.1931 BFGS: 304 08:39:21 -123.138333 0.1936 BFGS: 305 08:39:21 -123.153457 0.1941 BFGS: 306 08:39:21 -123.168594 0.1945 BFGS: 307 08:39:21 -123.183744 0.1950 BFGS: 308 08:39:21 -123.198906 0.1954 BFGS: 309 08:39:21 -123.214077 0.1958 BFGS: 310 08:39:21 -123.229258 0.1962 BFGS: 311 08:39:21 -123.244446 0.1966 BFGS: 312 08:39:21 -123.259642 0.1970 BFGS: 313 08:39:21 -123.274844 0.1973 BFGS: 314 08:39:21 -123.290050 0.1977 BFGS: 315 08:39:21 -123.305260 0.1980 BFGS: 316 08:39:21 -123.320473 0.1983 BFGS: 317 08:39:21 -123.335687 0.1985 BFGS: 318 08:39:21 -123.350901 0.1988 BFGS: 319 08:39:21 -123.366115 0.1990 BFGS: 320 08:39:21 -123.381327 0.1992 BFGS: 321 08:39:21 -123.396537 0.1994 BFGS: 322 08:39:21 -123.411742 0.1996 BFGS: 323 08:39:21 -123.426942 0.1998 BFGS: 324 08:39:21 -123.442136 0.1999 BFGS: 325 08:39:21 -123.457322 0.2000 BFGS: 326 08:39:21 -123.472500 0.2001 BFGS: 327 08:39:21 -123.487668 0.2002 BFGS: 328 08:39:21 -123.502825 0.2002 BFGS: 329 08:39:21 -123.517971 0.2002 BFGS: 330 08:39:21 -123.533108 0.2002 BFGS: 331 08:39:21 -123.548234 0.2002 BFGS: 332 08:39:21 -123.563347 0.2002 BFGS: 333 08:39:21 -123.578449 0.2002 BFGS: 334 08:39:21 -123.593536 0.2001 BFGS: 335 08:39:21 -123.608609 0.2000 BFGS: 336 08:39:22 -123.623666 0.1999 BFGS: 337 08:39:22 -123.638707 0.1998 BFGS: 338 08:39:22 -123.653731 0.1997 BFGS: 339 08:39:22 -123.668737 0.1995 BFGS: 340 08:39:22 -123.683723 0.1993 BFGS: 341 08:39:22 -123.698689 0.1991 BFGS: 342 08:39:22 -123.713634 0.1989 BFGS: 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0.0411 BFGS: 712 08:39:33 -125.957220 0.0406 BFGS: 713 08:39:33 -125.959987 0.0401 BFGS: 714 08:39:33 -125.962714 0.0396 BFGS: 715 08:39:33 -125.965403 0.0391 BFGS: 716 08:39:33 -125.968054 0.0386 BFGS: 717 08:39:33 -125.970667 0.0381 BFGS: 718 08:39:33 -125.973241 0.0376 BFGS: 719 08:39:33 -125.975777 0.0371 BFGS: 720 08:39:33 -125.978276 0.0366 BFGS: 721 08:39:33 -125.980737 0.0361 BFGS: 722 08:39:33 -125.983160 0.0356 BFGS: 723 08:39:33 -125.985546 0.0350 BFGS: 724 08:39:33 -125.987894 0.0345 BFGS: 725 08:39:33 -125.990206 0.0340 BFGS: 726 08:39:33 -125.992479 0.0335 BFGS: 727 08:39:33 -125.994716 0.0330 BFGS: 728 08:39:33 -125.996916 0.0324 BFGS: 729 08:39:33 -125.999079 0.0319 BFGS: 730 08:39:33 -126.001204 0.0314 BFGS: 731 08:39:33 -126.003293 0.0309 BFGS: 732 08:39:33 -126.005345 0.0303 BFGS: 733 08:39:33 -126.007360 0.0298 BFGS: 734 08:39:33 -126.009339 0.0293 BFGS: 735 08:39:33 -126.011281 0.0288 BFGS: 736 08:39:33 -126.013186 0.0282 BFGS: 737 08:39:33 -126.015054 0.0277 BFGS: 738 08:39:34 -126.016886 0.0272 BFGS: 739 08:39:34 -126.018681 0.0266 BFGS: 740 08:39:34 -126.020440 0.0261 BFGS: 741 08:39:34 -126.022162 0.0256 BFGS: 742 08:39:34 -126.023848 0.0250 BFGS: 743 08:39:34 -126.025497 0.0245 BFGS: 744 08:39:34 -126.027110 0.0240 BFGS: 745 08:39:34 -126.028687 0.0234 BFGS: 746 08:39:34 -126.030226 0.0229 BFGS: 747 08:39:34 -126.031730 0.0223 BFGS: 748 08:39:34 -126.033197 0.0218 BFGS: 749 08:39:34 -126.034628 0.0213 BFGS: 750 08:39:34 -126.036022 0.0207 BFGS: 751 08:39:34 -126.037380 0.0202 BFGS: 752 08:39:34 -126.038702 0.0196 BFGS: 753 08:39:34 -126.039987 0.0191 BFGS: 754 08:39:34 -126.041236 0.0186 BFGS: 755 08:39:34 -126.042448 0.0180 BFGS: 756 08:39:34 -126.043624 0.0175 BFGS: 757 08:39:34 -126.044764 0.0169 BFGS: 758 08:39:34 -126.045868 0.0164 BFGS: 759 08:39:34 -126.046935 0.0159 BFGS: 760 08:39:34 -126.047966 0.0153 BFGS: 761 08:39:34 -126.048960 0.0148 BFGS: 762 08:39:34 -126.049915 0.0142 BFGS: 763 08:39:34 -126.050831 0.0137 BFGS: 764 08:39:34 -126.051706 0.0131 BFGS: 765 08:39:34 -126.052543 0.0126 BFGS: 766 08:39:34 -126.053340 0.0120 BFGS: 767 08:39:34 -126.054098 0.0114 BFGS: 768 08:39:34 -126.054817 0.0109 BFGS: 769 08:39:34 -126.055497 0.0103 BFGS: 770 08:39:34 -126.056139 0.0097 BFGS: 771 08:39:34 -126.056741 0.0091 BFGS: 772 08:39:34 -126.057306 0.0088 BFGS: 773 08:39:34 -126.057831 0.0083 BFGS: 774 08:39:34 -126.058318 0.0079 BFGS: 775 08:39:34 -126.058767 0.0075 BFGS: 776 08:39:35 -126.059177 0.0071 BFGS: 777 08:39:35 -126.059549 0.0067 BFGS: 778 08:39:35 -126.059883 0.0062 BFGS: 779 08:39:35 -126.060179 0.0057 BFGS: 780 08:39:35 -126.060436 0.0053 BFGS: 781 08:39:35 -126.060655 0.0048 BFGS: 782 08:39:35 -126.060837 0.0043 BFGS: 783 08:39:35 -126.060980 0.0037 BFGS: 784 08:39:35 -126.061085 0.0032 BFGS: 785 08:39:35 -126.061153 0.0026 BFGS: 786 08:39:35 -126.061183 0.0020 BFGS: 787 08:39:35 -126.061186 0.0017 BFGS: 788 08:39:35 -126.061187 0.0016 BFGS: 789 08:39:35 -126.061191 0.0009 BFGS: 790 08:39:35 -126.061194 0.0004 BFGS: 791 08:39:35 -126.061194 0.0002 BFGS: 792 08:39:35 -126.061195 0.0002 BFGS: 793 08:39:35 -126.061195 0.0002 BFGS: 794 08:39:35 -126.061195 0.0002 BFGS: 795 08:39:35 -126.061195 0.0001 BFGS: 796 08:39:35 -126.061195 0.0001 BFGS: 797 08:39:35 -126.061195 0.0001 BFGS: 798 08:39:35 -126.061195 0.0000 BFGS: 799 08:39:35 -126.061195 0.0000 BFGS: 800 08:39:35 -126.061195 0.0000 BFGS: 801 08:39:35 -126.061195 0.0000 BFGS: 802 08:39:35 -126.061195 0.0000 BFGS: 803 08:39:35 -126.061195 0.0000 BFGS: 804 08:39:35 -126.061195 0.0000 BFGS: 805 08:39:35 -126.061195 0.0000 BFGS: 806 08:39:35 -126.061195 0.0000 BFGS: 807 08:39:35 -126.061195 0.0000 BFGS: 808 08:39:35 -126.061195 0.0000 BFGS: 809 08:39:35 -126.061195 0.0000 BFGS: 810 08:39:35 -126.061195 0.0000 BFGS: 811 08:39:35 -126.061195 0.0000 Minimization converged after 811 steps. Maximum force component: 9.540506929178048e-09 eV/Angstrom Maximum stress component: 6.821249868982372e-10 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', '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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [4.60744238e-02 6.81080273e-32 0.00000000e+00] [9.53925576e-01 0.00000000e+00 7.95516641e-17] [2.03925576e-01 2.50000000e-01 2.50000000e-01] [2.96074424e-01 2.50000000e-01 2.50000000e-01] [4.60744238e-02 5.00000000e-01 5.00000000e-01] [9.53925576e-01 5.00000000e-01 5.00000000e-01] [2.03925576e-01 7.50000000e-01 7.50000000e-01] [2.96074424e-01 7.50000000e-01 7.50000000e-01] [5.46074424e-01 0.00000000e+00 5.00000000e-01] [4.53925576e-01 7.88932187e-32 5.00000000e-01] [7.03925576e-01 2.50000000e-01 7.50000000e-01] [7.96074424e-01 2.50000000e-01 7.50000000e-01] [5.46074424e-01 5.00000000e-01 0.00000000e+00] [4.53925576e-01 5.00000000e-01 7.95516641e-17] [7.03925576e-01 7.50000000e-01 2.50000000e-01] [7.96074424e-01 7.50000000e-01 2.50000000e-01] [6.81007665e-01 2.12283420e-32 7.95516641e-17] [3.18992335e-01 7.36136033e-32 0.00000000e+00] [5.68992335e-01 2.50000000e-01 2.50000000e-01] [9.31007665e-01 2.50000000e-01 2.50000000e-01] [6.81007665e-01 5.00000000e-01 5.00000000e-01] [3.18992335e-01 5.00000000e-01 5.00000000e-01] [5.68992335e-01 7.50000000e-01 7.50000000e-01] [9.31007665e-01 7.50000000e-01 7.50000000e-01] [1.81007665e-01 0.00000000e+00 5.00000000e-01] [8.18992335e-01 0.00000000e+00 5.00000000e-01] [6.89923346e-02 2.50000000e-01 7.50000000e-01] [4.31007665e-01 2.50000000e-01 7.50000000e-01] [1.81007665e-01 5.00000000e-01 7.95516641e-17] [8.18992335e-01 5.00000000e-01 0.00000000e+00] [6.89923346e-02 7.50000000e-01 2.50000000e-01] [4.31007665e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.40833796e-01 0.00000000e+00] [1.00000000e+00 2.59166204e-01 7.95516641e-17] [2.50000000e-01 5.09166204e-01 2.50000000e-01] [2.50000000e-01 9.90833796e-01 2.50000000e-01] [1.00000000e+00 2.40833796e-01 5.00000000e-01] [1.00000000e+00 7.59166204e-01 5.00000000e-01] [2.50000000e-01 9.16620364e-03 7.50000000e-01] [2.50000000e-01 4.90833796e-01 7.50000000e-01] [5.00000000e-01 7.40833796e-01 5.00000000e-01] [5.00000000e-01 2.59166204e-01 5.00000000e-01] [7.50000000e-01 5.09166204e-01 7.50000000e-01] [7.50000000e-01 9.90833796e-01 7.50000000e-01] [5.00000000e-01 2.40833796e-01 0.00000000e+00] [5.00000000e-01 7.59166204e-01 7.95516641e-17] [7.50000000e-01 9.16620364e-03 2.50000000e-01] [7.50000000e-01 4.90833796e-01 2.50000000e-01] [1.98337852e-01 4.37085489e-01 2.07451500e-01] [8.01662148e-01 5.62914511e-01 2.07451500e-01] [8.01662148e-01 4.37085489e-01 7.92548500e-01] [1.98337852e-01 5.62914511e-01 7.92548500e-01] [5.16621476e-02 8.12914511e-01 4.25484999e-02] [4.48337852e-01 6.87085489e-01 4.25484999e-02] [4.48337852e-01 8.12914511e-01 4.57451500e-01] [5.16621476e-02 6.87085489e-01 4.57451500e-01] [1.98337852e-01 9.37085489e-01 7.07451500e-01] [8.01662148e-01 6.29145115e-02 7.07451500e-01] [8.01662148e-01 9.37085489e-01 2.92548500e-01] [1.98337852e-01 6.29145115e-02 2.92548500e-01] [5.16621476e-02 3.12914511e-01 5.42548500e-01] [4.48337852e-01 1.87085489e-01 5.42548500e-01] [4.48337852e-01 3.12914511e-01 9.57451500e-01] [5.16621476e-02 1.87085489e-01 9.57451500e-01] [6.98337852e-01 4.37085489e-01 7.07451500e-01] [3.01662148e-01 5.62914511e-01 7.07451500e-01] [3.01662148e-01 4.37085489e-01 2.92548500e-01] [6.98337852e-01 5.62914511e-01 2.92548500e-01] [5.51662148e-01 8.12914511e-01 5.42548500e-01] [9.48337852e-01 6.87085489e-01 5.42548500e-01] [9.48337852e-01 8.12914511e-01 9.57451500e-01] [5.51662148e-01 6.87085489e-01 9.57451500e-01] [6.98337852e-01 9.37085489e-01 2.07451500e-01] [3.01662148e-01 6.29145115e-02 2.07451500e-01] [3.01662148e-01 9.37085489e-01 7.92548500e-01] [6.98337852e-01 6.29145115e-02 7.92548500e-01] [5.51662148e-01 3.12914511e-01 4.25484999e-02] [9.48337852e-01 1.87085489e-01 4.25484999e-02] [9.48337852e-01 3.12914511e-01 4.57451500e-01] [5.51662148e-01 1.87085489e-01 4.57451500e-01]] cellpar = Cell([28.24059935077483, 8.249700085156803, 6.745612357563264]) forces = [[ 2.08855357e-30 1.52528106e-31 3.32584367e-31] [-1.39236905e-30 -6.10112426e-31 0.00000000e+00] [-1.39236905e-30 0.00000000e+00 1.33033747e-30] [ 2.08855357e-30 2.28792160e-31 3.32584367e-31] [ 0.00000000e+00 7.11797830e-31 4.98876550e-31] [ 8.70230655e-31 3.05056213e-31 0.00000000e+00] [-2.08855357e-30 4.57584319e-31 0.00000000e+00] [ 6.96184524e-31 4.06741617e-31 0.00000000e+00] [-1.39236905e-30 -8.13483235e-31 0.00000000e+00] [ 0.00000000e+00 1.01685404e-30 0.00000000e+00] [-6.96184524e-31 1.01685404e-31 6.65168734e-31] [-1.39236905e-30 -7.11797830e-31 8.31460917e-31] [-1.21832292e-30 7.62640532e-31 9.14607009e-31] [ 2.26259970e-30 1.22022485e-30 3.32584367e-31] [ 3.48092262e-31 5.59269724e-31 1.66292183e-31] [-1.74046131e-30 2.03370809e-31 -4.98876550e-31] [-5.09395689e-09 -1.83033728e-30 0.00000000e+00] [ 5.09395689e-09 -6.10112426e-31 -1.66292183e-31] [ 5.09395689e-09 -4.06741617e-31 4.15730459e-32] [-5.09395689e-09 2.44044970e-30 -1.87078706e-31] [-5.09395689e-09 1.62696647e-30 0.00000000e+00] [ 5.09395689e-09 0.00000000e+00 -4.98876550e-31] [ 5.09395689e-09 1.83033728e-30 -2.28651752e-31] [-5.09395689e-09 6.10112426e-31 1.45505661e-31] [-5.09395689e-09 2.74550592e-30 1.66292183e-31] [ 5.09395689e-09 1.01685404e-31 2.49438275e-31] [ 5.09395689e-09 2.84719132e-30 1.66292183e-31] [-5.09395689e-09 -4.06741617e-31 -6.23595688e-32] [-5.09395689e-09 -1.62696647e-30 -3.32584367e-31] [ 5.09395689e-09 -1.62696647e-30 3.32584367e-31] [ 5.09395689e-09 5.08427022e-31 2.49438275e-31] [-5.09395689e-09 7.11797830e-31 -1.45505661e-31] [-1.18783466e-09 2.03370809e-31 -1.33033747e-30] [ 1.18783466e-09 6.10112426e-31 -1.99550620e-30] [ 1.18783466e-09 -6.10112426e-31 0.00000000e+00] [-1.18783466e-09 4.06741617e-31 8.73033963e-31] [-1.18783466e-09 8.13483235e-31 -1.33033747e-30] [ 1.18783466e-09 4.06741617e-31 -9.97753101e-31] [ 1.18783466e-09 6.10112426e-31 -1.33033747e-30] [-1.18783466e-09 3.05056213e-31 6.65168734e-31] [-1.18783466e-09 4.06741617e-31 8.31460917e-31] [ 1.18783466e-09 6.10112426e-31 1.66292183e-31] [ 1.18783466e-09 4.06741617e-31 0.00000000e+00] [-1.18783466e-09 -3.94030942e-31 -1.33033747e-30] [-1.18783466e-09 8.13483235e-31 1.33033747e-30] [ 1.18783466e-09 0.00000000e+00 1.33033747e-30] [ 1.18783466e-09 4.06741617e-31 -8.31460917e-31] [-1.18783466e-09 -4.06741617e-31 -1.66292183e-31] [ 2.08855357e-30 -9.54050693e-09 -1.24719138e-31] [ 2.78473810e-30 9.54050693e-09 6.65168734e-31] [-1.39236905e-30 9.54050693e-09 -8.31460917e-31] [-1.39236905e-30 -9.54050693e-09 -1.41348356e-30] [ 1.39236905e-30 -9.54050693e-09 -3.32584367e-31] [ 1.39236905e-30 9.54050693e-09 1.66292183e-30] [-1.39236905e-30 9.54050693e-09 -1.26797790e-30] [-1.39236905e-30 -9.54050693e-09 -3.15955149e-30] [-2.08855357e-30 -9.54050693e-09 -4.98876550e-31] [ 6.96184524e-31 9.54050693e-09 -8.31460917e-31] [ 0.00000000e+00 9.54050693e-09 -6.65168734e-31] [ 2.78473810e-30 -9.54050693e-09 -6.65168734e-31] [ 3.48092262e-31 -9.54050693e-09 8.31460917e-31] [-2.78473810e-30 9.54050693e-09 6.65168734e-31] [ 2.78473810e-30 9.54050693e-09 6.65168734e-31] [ 0.00000000e+00 -9.54050693e-09 -6.65168734e-31] [ 4.51115970e-09 -7.07421127e-09 3.66481368e-09] [-4.51115970e-09 7.07421127e-09 3.66481368e-09] [-4.51115970e-09 -7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 7.07421127e-09 -3.66481368e-09] [-4.51115970e-09 7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 -7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 7.07421127e-09 3.66481368e-09] [-4.51115970e-09 -7.07421127e-09 3.66481368e-09] [ 4.51115970e-09 -7.07421127e-09 3.66481368e-09] [-4.51115970e-09 7.07421127e-09 3.66481368e-09] [-4.51115970e-09 -7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 7.07421127e-09 -3.66481368e-09] [-4.51115970e-09 7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 -7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 7.07421127e-09 3.66481368e-09] [-4.51115970e-09 -7.07421127e-09 3.66481368e-09] [ 4.51115970e-09 -7.07421127e-09 3.66481368e-09] [-4.51115970e-09 7.07421127e-09 3.66481368e-09] [-4.51115970e-09 -7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 7.07421127e-09 -3.66481368e-09] [-4.51115970e-09 7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 -7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 7.07421127e-09 3.66481368e-09] [-4.51115970e-09 -7.07421127e-09 3.66481368e-09] [ 4.51115970e-09 -7.07421127e-09 3.66481368e-09] [-4.51115970e-09 7.07421127e-09 3.66481368e-09] [-4.51115970e-09 -7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 7.07421127e-09 -3.66481368e-09] [-4.51115970e-09 7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 -7.07421127e-09 -3.66481368e-09] [ 4.51115970e-09 7.07421127e-09 3.66481368e-09] [-4.51115970e-09 -7.07421127e-09 3.66481368e-09]] stress = [-2.55659098e-10 -3.83950904e-10 -6.82124987e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.3131374496926498 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 08:40:09 -134.898650 1.4365 BFGS: 1 08:40:09 -135.812249 1.2450 BFGS: 2 08:40:09 -137.156628 0.7491 BFGS: 3 08:40:09 -137.696329 0.6612 BFGS: 4 08:40:09 -137.954559 0.5786 BFGS: 5 08:40:09 -138.434218 0.3049 BFGS: 6 08:40:09 -138.520304 0.2658 BFGS: 7 08:40:09 -138.575704 0.2699 BFGS: 8 08:40:09 -138.655480 0.2718 BFGS: 9 08:40:09 -138.722257 0.2723 BFGS: 10 08:40:09 -138.754176 0.2715 BFGS: 11 08:40:09 -138.765877 0.2693 BFGS: 12 08:40:09 -138.773019 0.2669 BFGS: 13 08:40:09 -138.789764 0.2608 BFGS: 14 08:40:09 -138.811667 0.2527 BFGS: 15 08:40:09 -138.830699 0.2464 BFGS: 16 08:40:09 -138.845974 0.2415 BFGS: 17 08:40:09 -138.856889 0.2384 BFGS: 18 08:40:09 -138.867588 0.2367 BFGS: 19 08:40:09 -138.883238 0.2348 BFGS: 20 08:40:09 -138.900331 0.2327 BFGS: 21 08:40:09 -138.918411 0.2304 BFGS: 22 08:40:09 -138.937167 0.2280 BFGS: 23 08:40:09 -138.956392 0.2255 BFGS: 24 08:40:09 -138.975933 0.2229 BFGS: 25 08:40:09 -138.995674 0.2201 BFGS: 26 08:40:10 -139.015523 0.2173 BFGS: 27 08:40:10 -139.035403 0.2144 BFGS: 28 08:40:10 -139.055250 0.2115 BFGS: 29 08:40:10 -139.075010 0.2085 BFGS: 30 08:40:10 -139.094638 0.2054 BFGS: 31 08:40:10 -139.114094 0.2024 BFGS: 32 08:40:10 -139.133345 0.1992 BFGS: 33 08:40:10 -139.152362 0.1961 BFGS: 34 08:40:10 -139.171122 0.1929 BFGS: 35 08:40:10 -139.189605 0.1897 BFGS: 36 08:40:10 -139.207792 0.1865 BFGS: 37 08:40:10 -139.225669 0.1833 BFGS: 38 08:40:10 -139.243224 0.1801 BFGS: 39 08:40:10 -139.260448 0.1768 BFGS: 40 08:40:10 -139.277330 0.1736 BFGS: 41 08:40:10 -139.293865 0.1704 BFGS: 42 08:40:10 -139.310047 0.1671 BFGS: 43 08:40:10 -139.325871 0.1639 BFGS: 44 08:40:10 -139.341333 0.1606 BFGS: 45 08:40:10 -139.356431 0.1574 BFGS: 46 08:40:10 -139.371163 0.1541 BFGS: 47 08:40:10 -139.385527 0.1509 BFGS: 48 08:40:10 -139.399522 0.1477 BFGS: 49 08:40:10 -139.413155 0.1445 BFGS: 50 08:40:10 -139.426421 0.1413 BFGS: 51 08:40:10 -139.439321 0.1382 BFGS: 52 08:40:10 -139.451855 0.1350 BFGS: 53 08:40:10 -139.464024 0.1319 BFGS: 54 08:40:10 -139.475828 0.1287 BFGS: 55 08:40:10 -139.487270 0.1256 BFGS: 56 08:40:10 -139.498350 0.1225 BFGS: 57 08:40:10 -139.509071 0.1194 BFGS: 58 08:40:10 -139.519433 0.1163 BFGS: 59 08:40:10 -139.529440 0.1132 BFGS: 60 08:40:10 -139.539092 0.1101 BFGS: 61 08:40:11 -139.548393 0.1070 BFGS: 62 08:40:11 -139.557339 0.1039 BFGS: 63 08:40:11 -139.565935 0.1007 BFGS: 64 08:40:11 -139.574179 0.0983 BFGS: 65 08:40:11 -139.582073 0.0965 BFGS: 66 08:40:11 -139.589616 0.0948 BFGS: 67 08:40:11 -139.596812 0.0931 BFGS: 68 08:40:11 -139.603662 0.0913 BFGS: 69 08:40:11 -139.610168 0.0896 BFGS: 70 08:40:11 -139.616334 0.0879 BFGS: 71 08:40:11 -139.622163 0.0862 BFGS: 72 08:40:11 -139.627658 0.0845 BFGS: 73 08:40:11 -139.632822 0.0829 BFGS: 74 08:40:11 -139.637658 0.0812 BFGS: 75 08:40:11 -139.642171 0.0797 BFGS: 76 08:40:11 -139.646363 0.0825 BFGS: 77 08:40:11 -139.650238 0.0853 BFGS: 78 08:40:11 -139.653802 0.0880 BFGS: 79 08:40:11 -139.657058 0.0908 BFGS: 80 08:40:11 -139.660013 0.0935 BFGS: 81 08:40:11 -139.662671 0.0962 BFGS: 82 08:40:11 -139.665040 0.0989 BFGS: 83 08:40:11 -139.667127 0.1015 BFGS: 84 08:40:11 -139.668941 0.1041 BFGS: 85 08:40:11 -139.670495 0.1067 BFGS: 86 08:40:11 -139.671804 0.1093 BFGS: 87 08:40:11 -139.672887 0.1118 BFGS: 88 08:40:11 -139.673772 0.1142 BFGS: 89 08:40:11 -139.674504 0.1166 BFGS: 90 08:40:11 -139.675153 0.1190 BFGS: 91 08:40:11 -139.675826 0.1212 BFGS: 92 08:40:11 -139.676662 0.1233 BFGS: 93 08:40:11 -139.677790 0.1252 BFGS: 94 08:40:11 -139.679303 0.1269 BFGS: 95 08:40:11 -139.681255 0.1284 BFGS: 96 08:40:11 -139.683674 0.1296 BFGS: 97 08:40:12 -139.686568 0.1307 BFGS: 98 08:40:12 -139.689934 0.1316 BFGS: 99 08:40:12 -139.693762 0.1323 BFGS: 100 08:40:12 -139.698007 0.1328 BFGS: 101 08:40:12 -139.702579 0.1332 BFGS: 102 08:40:12 -139.707456 0.1334 BFGS: 103 08:40:12 -139.712615 0.1334 BFGS: 104 08:40:12 -139.718035 0.1333 BFGS: 105 08:40:12 -139.723698 0.1331 BFGS: 106 08:40:12 -139.729585 0.1327 BFGS: 107 08:40:12 -139.735679 0.1322 BFGS: 108 08:40:12 -139.741966 0.1316 BFGS: 109 08:40:12 -139.748430 0.1310 BFGS: 110 08:40:12 -139.755056 0.1302 BFGS: 111 08:40:12 -139.761829 0.1293 BFGS: 112 08:40:12 -139.768736 0.1283 BFGS: 113 08:40:12 -139.775764 0.1272 BFGS: 114 08:40:12 -139.782900 0.1261 BFGS: 115 08:40:12 -139.790134 0.1249 BFGS: 116 08:40:12 -139.797453 0.1236 BFGS: 117 08:40:12 -139.804845 0.1222 BFGS: 118 08:40:12 -139.812299 0.1208 BFGS: 119 08:40:12 -139.819805 0.1193 BFGS: 120 08:40:12 -139.827170 0.1177 BFGS: 121 08:40:12 -139.834409 0.1160 BFGS: 122 08:40:12 -139.841529 0.1144 BFGS: 123 08:40:12 -139.848535 0.1126 BFGS: 124 08:40:12 -139.855432 0.1109 BFGS: 125 08:40:12 -139.862222 0.1091 BFGS: 126 08:40:12 -139.868906 0.1073 BFGS: 127 08:40:12 -139.875488 0.1055 BFGS: 128 08:40:12 -139.881969 0.1036 BFGS: 129 08:40:12 -139.888348 0.1018 BFGS: 130 08:40:12 -139.894627 0.0998 BFGS: 131 08:40:12 -139.900807 0.0979 BFGS: 132 08:40:13 -139.906888 0.0959 BFGS: 133 08:40:13 -139.912869 0.0940 BFGS: 134 08:40:13 -139.918752 0.0920 BFGS: 135 08:40:13 -139.924535 0.0900 BFGS: 136 08:40:13 -139.930219 0.0880 BFGS: 137 08:40:13 -139.935804 0.0859 BFGS: 138 08:40:13 -139.941289 0.0839 BFGS: 139 08:40:13 -139.946675 0.0819 BFGS: 140 08:40:13 -139.951962 0.0798 BFGS: 141 08:40:13 -139.957148 0.0778 BFGS: 142 08:40:13 -139.962235 0.0757 BFGS: 143 08:40:13 -139.967222 0.0736 BFGS: 144 08:40:13 -139.972109 0.0716 BFGS: 145 08:40:13 -139.976896 0.0695 BFGS: 146 08:40:13 -139.981583 0.0674 BFGS: 147 08:40:13 -139.986169 0.0653 BFGS: 148 08:40:13 -139.990654 0.0632 BFGS: 149 08:40:13 -139.995039 0.0611 BFGS: 150 08:40:13 -139.999323 0.0590 BFGS: 151 08:40:13 -140.003507 0.0571 BFGS: 152 08:40:13 -140.007590 0.0575 BFGS: 153 08:40:13 -140.011572 0.0578 BFGS: 154 08:40:13 -140.015453 0.0582 BFGS: 155 08:40:13 -140.019233 0.0586 BFGS: 156 08:40:13 -140.022912 0.0589 BFGS: 157 08:40:13 -140.026490 0.0593 BFGS: 158 08:40:13 -140.029968 0.0596 BFGS: 159 08:40:13 -140.033344 0.0600 BFGS: 160 08:40:13 -140.036620 0.0605 BFGS: 161 08:40:13 -140.039795 0.0610 BFGS: 162 08:40:13 -140.042870 0.0615 BFGS: 163 08:40:13 -140.045844 0.0621 BFGS: 164 08:40:13 -140.048718 0.0626 BFGS: 165 08:40:13 -140.051492 0.0631 BFGS: 166 08:40:13 -140.054166 0.0636 BFGS: 167 08:40:14 -140.056741 0.0641 BFGS: 168 08:40:14 -140.059216 0.0646 BFGS: 169 08:40:14 -140.061591 0.0651 BFGS: 170 08:40:14 -140.063869 0.0657 BFGS: 171 08:40:14 -140.066047 0.0662 BFGS: 172 08:40:14 -140.068128 0.0667 BFGS: 173 08:40:14 -140.070112 0.0672 BFGS: 174 08:40:14 -140.071998 0.0677 BFGS: 175 08:40:14 -140.073788 0.0683 BFGS: 176 08:40:14 -140.075483 0.0688 BFGS: 177 08:40:14 -140.077082 0.0693 BFGS: 178 08:40:14 -140.078588 0.0698 BFGS: 179 08:40:14 -140.080000 0.0703 BFGS: 180 08:40:14 -140.081320 0.0708 BFGS: 181 08:40:14 -140.082550 0.0713 BFGS: 182 08:40:14 -140.083690 0.0718 BFGS: 183 08:40:14 -140.084743 0.0723 BFGS: 184 08:40:14 -140.085710 0.0728 BFGS: 185 08:40:14 -140.086594 0.0733 BFGS: 186 08:40:14 -140.087398 0.0738 BFGS: 187 08:40:14 -140.088125 0.0743 BFGS: 188 08:40:14 -140.088780 0.0748 BFGS: 189 08:40:14 -140.089369 0.0753 BFGS: 190 08:40:14 -140.089898 0.0757 BFGS: 191 08:40:14 -140.090378 0.0762 BFGS: 192 08:40:14 -140.090821 0.0766 BFGS: 193 08:40:14 -140.091243 0.0771 BFGS: 194 08:40:14 -140.091666 0.0775 BFGS: 195 08:40:14 -140.092117 0.0778 BFGS: 196 08:40:14 -140.092625 0.0782 BFGS: 197 08:40:14 -140.093221 0.0785 BFGS: 198 08:40:14 -140.093913 0.0787 BFGS: 199 08:40:14 -140.094710 0.0789 BFGS: 200 08:40:14 -140.095622 0.0790 BFGS: 201 08:40:14 -140.096653 0.0791 BFGS: 202 08:40:15 -140.097805 0.0791 BFGS: 203 08:40:15 -140.099075 0.0791 BFGS: 204 08:40:15 -140.100460 0.0790 BFGS: 205 08:40:15 -140.101957 0.0788 BFGS: 206 08:40:15 -140.103562 0.0786 BFGS: 207 08:40:15 -140.105268 0.0784 BFGS: 208 08:40:15 -140.107072 0.0782 BFGS: 209 08:40:15 -140.108969 0.0779 BFGS: 210 08:40:15 -140.110954 0.0776 BFGS: 211 08:40:15 -140.113024 0.0772 BFGS: 212 08:40:15 -140.115174 0.0769 BFGS: 213 08:40:15 -140.117400 0.0764 BFGS: 214 08:40:15 -140.119699 0.0760 BFGS: 215 08:40:15 -140.122066 0.0756 BFGS: 216 08:40:15 -140.124499 0.0751 BFGS: 217 08:40:15 -140.126994 0.0746 BFGS: 218 08:40:15 -140.129547 0.0741 BFGS: 219 08:40:15 -140.132157 0.0735 BFGS: 220 08:40:15 -140.134818 0.0730 BFGS: 221 08:40:15 -140.137529 0.0724 BFGS: 222 08:40:15 -140.140287 0.0718 BFGS: 223 08:40:15 -140.143088 0.0712 BFGS: 224 08:40:15 -140.145930 0.0706 BFGS: 225 08:40:15 -140.148811 0.0699 BFGS: 226 08:40:15 -140.151726 0.0693 BFGS: 227 08:40:15 -140.154674 0.0686 BFGS: 228 08:40:15 -140.157652 0.0679 BFGS: 229 08:40:15 -140.160658 0.0672 BFGS: 230 08:40:15 -140.163688 0.0665 BFGS: 231 08:40:15 -140.166741 0.0658 BFGS: 232 08:40:15 -140.169813 0.0651 BFGS: 233 08:40:15 -140.172903 0.0645 BFGS: 234 08:40:15 -140.176008 0.0639 BFGS: 235 08:40:15 -140.179125 0.0634 BFGS: 236 08:40:15 -140.182253 0.0628 BFGS: 237 08:40:16 -140.185388 0.0622 BFGS: 238 08:40:16 -140.188529 0.0616 BFGS: 239 08:40:16 -140.191673 0.0610 BFGS: 240 08:40:16 -140.194817 0.0603 BFGS: 241 08:40:16 -140.197961 0.0597 BFGS: 242 08:40:16 -140.201102 0.0590 BFGS: 243 08:40:16 -140.204236 0.0583 BFGS: 244 08:40:16 -140.207364 0.0576 BFGS: 245 08:40:16 -140.210481 0.0569 BFGS: 246 08:40:16 -140.213587 0.0562 BFGS: 247 08:40:16 -140.216678 0.0554 BFGS: 248 08:40:16 -140.219754 0.0546 BFGS: 249 08:40:16 -140.222813 0.0539 BFGS: 250 08:40:16 -140.225851 0.0531 BFGS: 251 08:40:16 -140.228868 0.0523 BFGS: 252 08:40:16 -140.231861 0.0514 BFGS: 253 08:40:16 -140.234829 0.0506 BFGS: 254 08:40:16 -140.237769 0.0498 BFGS: 255 08:40:16 -140.240681 0.0489 BFGS: 256 08:40:16 -140.243561 0.0480 BFGS: 257 08:40:16 -140.246409 0.0471 BFGS: 258 08:40:16 -140.249223 0.0462 BFGS: 259 08:40:16 -140.252000 0.0453 BFGS: 260 08:40:16 -140.254739 0.0444 BFGS: 261 08:40:16 -140.257439 0.0434 BFGS: 262 08:40:16 -140.260098 0.0425 BFGS: 263 08:40:16 -140.262714 0.0415 BFGS: 264 08:40:16 -140.265285 0.0405 BFGS: 265 08:40:16 -140.267810 0.0395 BFGS: 266 08:40:16 -140.270287 0.0385 BFGS: 267 08:40:16 -140.272714 0.0375 BFGS: 268 08:40:16 -140.275091 0.0365 BFGS: 269 08:40:16 -140.277415 0.0354 BFGS: 270 08:40:16 -140.279685 0.0344 BFGS: 271 08:40:16 -140.281898 0.0333 BFGS: 272 08:40:17 -140.284055 0.0322 BFGS: 273 08:40:17 -140.286152 0.0311 BFGS: 274 08:40:17 -140.288189 0.0300 BFGS: 275 08:40:17 -140.290161 0.0289 BFGS: 276 08:40:17 -140.292085 0.0277 BFGS: 277 08:40:17 -140.293975 0.0265 BFGS: 278 08:40:17 -140.295826 0.0252 BFGS: 279 08:40:17 -140.297629 0.0238 BFGS: 280 08:40:17 -140.299377 0.0224 BFGS: 281 08:40:17 -140.301059 0.0209 BFGS: 282 08:40:17 -140.302668 0.0194 BFGS: 283 08:40:17 -140.304193 0.0177 BFGS: 284 08:40:17 -140.305624 0.0160 BFGS: 285 08:40:17 -140.306948 0.0141 BFGS: 286 08:40:17 -140.308154 0.0132 BFGS: 287 08:40:17 -140.309174 0.0127 BFGS: 288 08:40:17 -140.310000 0.0122 BFGS: 289 08:40:17 -140.310641 0.0116 BFGS: 290 08:40:17 -140.311112 0.0110 BFGS: 291 08:40:17 -140.311431 0.0102 BFGS: 292 08:40:17 -140.311627 0.0093 BFGS: 293 08:40:17 -140.311748 0.0083 BFGS: 294 08:40:17 -140.311906 0.0069 BFGS: 295 08:40:17 -140.312083 0.0052 BFGS: 296 08:40:17 -140.312222 0.0038 BFGS: 297 08:40:17 -140.312325 0.0025 BFGS: 298 08:40:17 -140.312380 0.0012 BFGS: 299 08:40:17 -140.312385 0.0010 BFGS: 300 08:40:17 -140.312388 0.0008 BFGS: 301 08:40:17 -140.312391 0.0004 BFGS: 302 08:40:17 -140.312393 0.0002 BFGS: 303 08:40:17 -140.312393 0.0001 BFGS: 304 08:40:17 -140.312393 0.0001 BFGS: 305 08:40:17 -140.312393 0.0001 BFGS: 306 08:40:17 -140.312393 0.0001 BFGS: 307 08:40:18 -140.312394 0.0000 BFGS: 308 08:40:18 -140.312394 0.0000 BFGS: 309 08:40:18 -140.312394 0.0000 BFGS: 310 08:40:18 -140.312394 0.0000 BFGS: 311 08:40:18 -140.312394 0.0000 BFGS: 312 08:40:18 -140.312394 0.0000 BFGS: 313 08:40:18 -140.312394 0.0000 BFGS: 314 08:40:18 -140.312394 0.0000 BFGS: 315 08:40:18 -140.312394 0.0000 BFGS: 316 08:40:18 -140.312394 0.0000 BFGS: 317 08:40:18 -140.312394 0.0000 BFGS: 318 08:40:18 -140.312394 0.0000 BFGS: 319 08:40:18 -140.312394 0.0000 Minimization converged after 319 steps. Maximum force component: 6.0917209589931966e-09 eV/Angstrom Maximum stress component: 2.908310201900459e-10 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', '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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.16714179e-01 0.00000000e+00 0.00000000e+00] [1.83285821e-01 0.00000000e+00 0.00000000e+00] [4.33285821e-01 2.50000000e-01 2.50000000e-01] [6.67141788e-02 2.50000000e-01 2.50000000e-01] [8.16714179e-01 5.00000000e-01 5.00000000e-01] [1.83285821e-01 5.00000000e-01 5.00000000e-01] [4.33285821e-01 7.50000000e-01 7.50000000e-01] [6.67141788e-02 7.50000000e-01 7.50000000e-01] [3.16714179e-01 1.20927924e-32 5.00000000e-01] [6.83285821e-01 2.17223824e-32 5.00000000e-01] [9.33285821e-01 2.50000000e-01 7.50000000e-01] [5.66714179e-01 2.50000000e-01 7.50000000e-01] [3.16714179e-01 5.00000000e-01 0.00000000e+00] [6.83285821e-01 5.00000000e-01 5.00740610e-33] [9.33285821e-01 7.50000000e-01 2.50000000e-01] [5.66714179e-01 7.50000000e-01 2.50000000e-01] [3.45015100e-01 1.48813473e-32 6.93359502e-33] [6.54984900e-01 1.37256418e-32 0.00000000e+00] [9.04984900e-01 2.50000000e-01 2.50000000e-01] [5.95015100e-01 2.50000000e-01 2.50000000e-01] [3.45015100e-01 5.00000000e-01 5.00000000e-01] [6.54984900e-01 5.00000000e-01 5.00000000e-01] [9.04984900e-01 7.50000000e-01 7.50000000e-01] [5.95015100e-01 7.50000000e-01 7.50000000e-01] [8.45015100e-01 4.29998245e-32 5.00000000e-01] [1.54984900e-01 8.71842345e-33 5.00000000e-01] [4.04984900e-01 2.50000000e-01 7.50000000e-01] [9.50151000e-02 2.50000000e-01 7.50000000e-01] [8.45015100e-01 5.00000000e-01 1.77185557e-32] [1.54984900e-01 5.00000000e-01 0.00000000e+00] [4.04984900e-01 7.50000000e-01 2.50000000e-01] [9.50151000e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.43898677e-01 1.25844259e-32] [1.00000000e+00 1.56101323e-01 0.00000000e+00] [2.50000000e-01 4.06101323e-01 2.50000000e-01] [2.50000000e-01 9.38986773e-02 2.50000000e-01] [1.00000000e+00 3.43898677e-01 5.00000000e-01] [1.00000000e+00 6.56101323e-01 5.00000000e-01] [2.50000000e-01 9.06101323e-01 7.50000000e-01] [2.50000000e-01 5.93898677e-01 7.50000000e-01] [5.00000000e-01 8.43898677e-01 5.00000000e-01] [5.00000000e-01 1.56101323e-01 5.00000000e-01] [7.50000000e-01 4.06101323e-01 7.50000000e-01] [7.50000000e-01 9.38986773e-02 7.50000000e-01] [5.00000000e-01 3.43898677e-01 0.00000000e+00] [5.00000000e-01 6.56101323e-01 0.00000000e+00] [7.50000000e-01 9.06101323e-01 2.50000000e-01] [7.50000000e-01 5.93898677e-01 2.50000000e-01] [4.26614001e-01 1.90641966e-01 4.81300118e-01] [5.73385999e-01 8.09358034e-01 4.81300118e-01] [5.73385999e-01 1.90641966e-01 5.18699882e-01] [4.26614001e-01 8.09358034e-01 5.18699882e-01] [8.23385999e-01 5.93580336e-02 7.68699882e-01] [6.76614001e-01 4.40641966e-01 7.68699882e-01] [6.76614001e-01 5.93580336e-02 7.31300118e-01] [8.23385999e-01 4.40641966e-01 7.31300118e-01] [4.26614001e-01 6.90641966e-01 9.81300118e-01] [5.73385999e-01 3.09358034e-01 9.81300118e-01] [5.73385999e-01 6.90641966e-01 1.86998820e-02] [4.26614001e-01 3.09358034e-01 1.86998820e-02] [8.23385999e-01 5.59358034e-01 2.68699882e-01] [6.76614001e-01 9.40641966e-01 2.68699882e-01] [6.76614001e-01 5.59358034e-01 2.31300118e-01] [8.23385999e-01 9.40641966e-01 2.31300118e-01] [9.26614001e-01 1.90641966e-01 9.81300118e-01] [7.33859986e-02 8.09358034e-01 9.81300118e-01] [7.33859986e-02 1.90641966e-01 1.86998820e-02] [9.26614001e-01 8.09358034e-01 1.86998820e-02] [3.23385999e-01 5.93580336e-02 2.68699882e-01] [1.76614001e-01 4.40641966e-01 2.68699882e-01] [1.76614001e-01 5.93580336e-02 2.31300118e-01] [3.23385999e-01 4.40641966e-01 2.31300118e-01] [9.26614001e-01 6.90641966e-01 4.81300118e-01] [7.33859986e-02 3.09358034e-01 4.81300118e-01] [7.33859986e-02 6.90641966e-01 5.18699882e-01] [9.26614001e-01 3.09358034e-01 5.18699882e-01] [3.23385999e-01 5.59358034e-01 7.68699882e-01] [1.76614001e-01 9.40641966e-01 7.68699882e-01] [1.76614001e-01 5.59358034e-01 7.31300118e-01] [3.23385999e-01 9.40641966e-01 7.31300118e-01]] cellpar = Cell([20.259741396025397, 17.043468511061626, 5.038052505516884]) forces = [[-9.98882371e-30 2.52092362e-30 4.96790333e-31] [-2.24748533e-30 6.30230906e-31 9.31481873e-31] [ 1.74804415e-30 1.57557727e-31 2.54605045e-30] [-1.99776474e-30 0.00000000e+00 4.96790333e-31] [ 4.99441186e-30 -1.89069272e-30 -4.96790333e-31] [ 1.24860296e-30 -5.25192422e-31 1.86296375e-31] [ 0.00000000e+00 -8.40307875e-31 9.93580665e-31] [-3.99552948e-30 1.68061575e-30 0.00000000e+00] [ 1.74804415e-30 1.68061575e-30 2.48395166e-31] [-2.27870041e-30 -1.62809651e-30 2.48395166e-31] [ 1.74804415e-30 -3.36123150e-30 3.10493958e-31] [ 4.74469126e-30 1.68061575e-30 -8.46096035e-31] [-2.24748533e-30 -3.99146241e-30 -3.72592749e-31] [-4.99441186e-31 -4.20153937e-31 3.72592749e-31] [-3.93309934e-30 -2.52092362e-30 1.15246624e-30] [-4.24525008e-30 -8.40307875e-31 4.96790333e-31] [ 1.90603852e-09 -4.20153937e-31 4.96790333e-31] [-1.90603852e-09 -8.40307875e-31 0.00000000e+00] [-1.90603852e-09 -8.40307875e-31 4.96790333e-31] [ 1.90603852e-09 8.40307875e-31 0.00000000e+00] [ 1.90603852e-09 0.00000000e+00 0.00000000e+00] [-1.90603852e-09 0.00000000e+00 0.00000000e+00] [-1.90603852e-09 -1.26046181e-30 -4.96790333e-31] [ 1.90603852e-09 8.40307875e-31 0.00000000e+00] [ 1.90603852e-09 8.40307875e-31 -2.48395166e-31] [-1.90603852e-09 8.40307875e-31 0.00000000e+00] [-1.90603852e-09 -8.40307875e-31 -4.96790333e-31] [ 1.90603852e-09 2.52092362e-30 0.00000000e+00] [ 1.90603852e-09 -1.68061575e-30 0.00000000e+00] [-1.90603852e-09 -1.68061575e-30 0.00000000e+00] [-1.90603852e-09 2.52092362e-30 2.48395166e-31] [ 1.90603852e-09 1.68061575e-30 0.00000000e+00] [ 5.55307785e-09 1.05038484e-31 -2.48395166e-31] [-5.55307785e-09 4.20153937e-31 -2.48395166e-31] [-5.55307785e-09 -3.15115453e-31 0.00000000e+00] [ 5.55307785e-09 -2.10076969e-31 -1.24197583e-31] [ 5.55307785e-09 0.00000000e+00 -2.48395166e-31] [-5.55307785e-09 0.00000000e+00 2.48395166e-31] [-5.55307785e-09 -1.05038484e-31 0.00000000e+00] [ 5.55307785e-09 0.00000000e+00 0.00000000e+00] [ 5.55307785e-09 3.15115453e-31 1.24197583e-31] [-5.55307785e-09 -2.10076969e-31 1.24197583e-31] [-5.55307785e-09 2.10076969e-31 -1.24197583e-31] [ 5.55307785e-09 -4.20153937e-31 0.00000000e+00] [ 5.55307785e-09 0.00000000e+00 0.00000000e+00] [-5.55307785e-09 4.20153937e-31 0.00000000e+00] [-5.55307785e-09 -3.15115453e-31 0.00000000e+00] [ 5.55307785e-09 -2.10076969e-31 -1.24197583e-31] [-9.98882371e-31 -8.39735431e-10 0.00000000e+00] [-9.98882371e-31 8.39735431e-10 0.00000000e+00] [ 0.00000000e+00 8.39735431e-10 0.00000000e+00] [ 2.99664711e-30 -8.39735431e-10 -4.50216239e-31] [-1.99776474e-30 -8.39735431e-10 0.00000000e+00] [-1.99776474e-30 8.39735431e-10 0.00000000e+00] [ 0.00000000e+00 8.39735431e-10 0.00000000e+00] [ 9.98882371e-31 -8.39735431e-10 -1.16435234e-31] [-4.99441186e-31 -8.39735431e-10 3.88117447e-33] [ 9.98882371e-31 8.39735431e-10 -3.72592749e-31] [ 2.24748533e-30 8.39735431e-10 0.00000000e+00] [ 2.59085115e-30 -8.39735431e-10 -7.76234895e-32] [-1.74804415e-30 -8.39735431e-10 1.16435234e-32] [-1.24860296e-30 8.39735431e-10 -4.34691541e-31] [ 1.37346326e-30 8.39735431e-10 0.00000000e+00] [ 1.74804415e-30 -8.39735431e-10 -1.23227290e-31] [ 4.64481377e-09 6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 -6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 -6.09172096e-09 5.07376411e-10] [-4.64481377e-09 -6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 -6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 6.09172096e-09 -5.07376411e-10] [ 4.64481377e-09 6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 -6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 -6.09172096e-09 5.07376411e-10] [-4.64481377e-09 -6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 -6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 6.09172096e-09 -5.07376411e-10] [ 4.64481377e-09 6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 -6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 -6.09172096e-09 5.07376411e-10] [-4.64481377e-09 -6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 -6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 6.09172096e-09 -5.07376411e-10] [ 4.64481377e-09 6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 -6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 -6.09172096e-09 5.07376411e-10] [-4.64481377e-09 -6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 6.09172096e-09 5.07376411e-10] [ 4.64481377e-09 -6.09172096e-09 -5.07376411e-10] [-4.64481377e-09 6.09172096e-09 -5.07376411e-10]] stress = [-3.33735256e-11 2.54974017e-10 2.90831020e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.4615874324811167 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1