element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 02:30:46 -1274.575406 3.6505 BFGS: 1 02:30:46 -1279.579100 1.5201 BFGS: 2 02:30:46 -1280.755012 0.5271 BFGS: 3 02:30:46 -1280.847897 0.5225 BFGS: 4 02:30:46 -1280.976543 0.4954 BFGS: 5 02:30:46 -1281.075645 0.4453 BFGS: 6 02:30:46 -1281.214909 0.3848 BFGS: 7 02:30:46 -1281.316354 0.2819 BFGS: 8 02:30:46 -1281.354105 0.2324 BFGS: 9 02:30:46 -1281.372256 0.2252 BFGS: 10 02:30:47 -1281.395334 0.2232 BFGS: 11 02:30:47 -1281.423952 0.2251 BFGS: 12 02:30:47 -1281.454387 0.2256 BFGS: 13 02:30:47 -1281.479724 0.2240 BFGS: 14 02:30:47 -1281.497669 0.2182 BFGS: 15 02:30:47 -1281.514889 0.2090 BFGS: 16 02:30:47 -1281.529456 0.1974 BFGS: 17 02:30:47 -1281.551266 0.1842 BFGS: 18 02:30:47 -1281.569499 0.1739 BFGS: 19 02:30:47 -1281.590920 0.1749 BFGS: 20 02:30:47 -1281.610594 0.1748 BFGS: 21 02:30:47 -1281.631189 0.1742 BFGS: 22 02:30:47 -1281.651617 0.1816 BFGS: 23 02:30:47 -1281.670122 0.2073 BFGS: 24 02:30:47 -1281.688312 0.2218 BFGS: 25 02:30:47 -1281.705155 0.2263 BFGS: 26 02:30:47 -1281.720863 0.2224 BFGS: 27 02:30:47 -1281.735780 0.2115 BFGS: 28 02:30:47 -1281.751579 0.1951 BFGS: 29 02:30:47 -1281.766584 0.1741 BFGS: 30 02:30:47 -1281.781536 0.1695 BFGS: 31 02:30:47 -1281.796134 0.1732 BFGS: 32 02:30:47 -1281.810729 0.1855 BFGS: 33 02:30:47 -1281.821656 0.1945 BFGS: 34 02:30:47 -1281.836054 0.2002 BFGS: 35 02:30:47 -1281.850286 0.2024 BFGS: 36 02:30:47 -1281.863887 0.2008 BFGS: 37 02:30:47 -1281.877099 0.1954 BFGS: 38 02:30:47 -1281.889980 0.1858 BFGS: 39 02:30:47 -1281.903473 0.1837 BFGS: 40 02:30:47 -1281.915758 0.1871 BFGS: 41 02:30:47 -1281.929144 0.1911 BFGS: 42 02:30:47 -1281.938892 0.1958 BFGS: 43 02:30:47 -1281.948387 0.2012 BFGS: 44 02:30:47 -1281.954404 0.2026 BFGS: 45 02:30:47 -1281.962097 0.2033 BFGS: 46 02:30:47 -1281.967628 0.2029 BFGS: 47 02:30:47 -1281.972711 0.2022 BFGS: 48 02:30:47 -1281.977923 0.2014 BFGS: 49 02:30:47 -1281.985643 0.2008 BFGS: 50 02:30:47 -1281.992495 0.2004 BFGS: 51 02:30:47 -1282.000155 0.2000 BFGS: 52 02:30:47 -1282.005342 0.1996 BFGS: 53 02:30:47 -1282.009138 0.1991 BFGS: 54 02:30:47 -1282.016478 0.1986 BFGS: 55 02:30:48 -1282.023880 0.1980 BFGS: 56 02:30:48 -1282.031456 0.1973 BFGS: 57 02:30:48 -1282.039002 0.1966 BFGS: 58 02:30:48 -1282.047430 0.1958 BFGS: 59 02:30:48 -1282.055305 0.1950 BFGS: 60 02:30:48 -1282.063756 0.1942 BFGS: 61 02:30:48 -1282.071435 0.1933 BFGS: 62 02:30:48 -1282.080530 0.1925 BFGS: 63 02:30:48 -1282.088131 0.1915 BFGS: 64 02:30:48 -1282.095819 0.1905 BFGS: 65 02:30:48 -1282.103535 0.1895 BFGS: 66 02:30:48 -1282.110332 0.1885 BFGS: 67 02:30:48 -1282.120060 0.1876 BFGS: 68 02:30:48 -1282.127331 0.1865 BFGS: 69 02:30:48 -1282.134433 0.1855 BFGS: 70 02:30:48 -1282.141783 0.1845 BFGS: 71 02:30:48 -1282.151503 0.1836 BFGS: 72 02:30:48 -1282.158331 0.1825 BFGS: 73 02:30:48 -1282.166484 0.1815 BFGS: 74 02:30:48 -1282.173105 0.1805 BFGS: 75 02:30:48 -1282.179600 0.1794 BFGS: 76 02:30:48 -1282.186688 0.1784 BFGS: 77 02:30:48 -1282.192255 0.1773 BFGS: 78 02:30:48 -1282.198527 0.1762 BFGS: 79 02:30:48 -1282.204642 0.1752 BFGS: 80 02:30:48 -1282.214100 0.1743 BFGS: 81 02:30:48 -1282.222722 0.1734 BFGS: 82 02:30:48 -1282.227784 0.1723 BFGS: 83 02:30:48 -1282.234225 0.1713 BFGS: 84 02:30:48 -1282.240555 0.1703 BFGS: 85 02:30:48 -1282.246154 0.1692 BFGS: 86 02:30:48 -1282.251655 0.1682 BFGS: 87 02:30:48 -1282.257184 0.1671 BFGS: 88 02:30:48 -1282.262541 0.1660 BFGS: 89 02:30:48 -1282.267826 0.1650 BFGS: 90 02:30:48 -1282.275348 0.1641 BFGS: 91 02:30:48 -1282.280502 0.1630 BFGS: 92 02:30:48 -1282.284807 0.1620 BFGS: 93 02:30:48 -1282.289518 0.1610 BFGS: 94 02:30:48 -1282.295301 0.1600 BFGS: 95 02:30:48 -1282.299458 0.1589 BFGS: 96 02:30:48 -1282.304521 0.1579 BFGS: 97 02:30:48 -1282.309409 0.1568 BFGS: 98 02:30:48 -1282.314260 0.1558 BFGS: 99 02:30:48 -1282.319067 0.1548 BFGS: 100 02:30:49 -1282.323852 0.1537 BFGS: 101 02:30:49 -1282.328642 0.1527 BFGS: 102 02:30:49 -1282.333316 0.1516 BFGS: 103 02:30:49 -1282.338817 0.1506 BFGS: 104 02:30:49 -1282.344227 0.1496 BFGS: 105 02:30:49 -1282.347441 0.1486 BFGS: 106 02:30:49 -1282.352075 0.1476 BFGS: 107 02:30:49 -1282.356826 0.1465 BFGS: 108 02:30:49 -1282.361606 0.1455 BFGS: 109 02:30:49 -1282.367082 0.1460 BFGS: 110 02:30:49 -1282.372026 0.1481 BFGS: 111 02:30:49 -1282.376608 0.1503 BFGS: 112 02:30:49 -1282.381324 0.1524 BFGS: 113 02:30:49 -1282.388673 0.1545 BFGS: 114 02:30:49 -1282.393503 0.1565 BFGS: 115 02:30:49 -1282.398204 0.1586 BFGS: 116 02:30:49 -1282.402860 0.1606 BFGS: 117 02:30:49 -1282.410241 0.1626 BFGS: 118 02:30:49 -1282.414905 0.1646 BFGS: 119 02:30:49 -1282.419710 0.1665 BFGS: 120 02:30:49 -1282.424405 0.1684 BFGS: 121 02:30:49 -1282.429115 0.1703 BFGS: 122 02:30:49 -1282.433847 0.1722 BFGS: 123 02:30:49 -1282.438446 0.1741 BFGS: 124 02:30:49 -1282.443164 0.1760 BFGS: 125 02:30:49 -1282.447273 0.1778 BFGS: 126 02:30:49 -1282.451959 0.1796 BFGS: 127 02:30:49 -1282.456790 0.1813 BFGS: 128 02:30:49 -1282.462254 0.1831 BFGS: 129 02:30:49 -1282.467017 0.1848 BFGS: 130 02:30:49 -1282.471823 0.1865 BFGS: 131 02:30:49 -1282.476552 0.1882 BFGS: 132 02:30:49 -1282.481338 0.1899 BFGS: 133 02:30:49 -1282.488721 0.1915 BFGS: 134 02:30:49 -1282.493867 0.1932 BFGS: 135 02:30:49 -1282.498754 0.1948 BFGS: 136 02:30:49 -1282.503583 0.1963 BFGS: 137 02:30:49 -1282.511081 0.1979 BFGS: 138 02:30:49 -1282.516005 0.1994 BFGS: 139 02:30:49 -1282.520927 0.2009 BFGS: 140 02:30:49 -1282.525835 0.2024 BFGS: 141 02:30:49 -1282.531490 0.2039 BFGS: 142 02:30:50 -1282.537098 0.2053 BFGS: 143 02:30:50 -1282.541989 0.2067 BFGS: 144 02:30:50 -1282.546829 0.2081 BFGS: 145 02:30:50 -1282.551669 0.2095 BFGS: 146 02:30:50 -1282.556501 0.2108 BFGS: 147 02:30:50 -1282.562426 0.2122 BFGS: 148 02:30:50 -1282.568285 0.2134 BFGS: 149 02:30:50 -1282.573154 0.2147 BFGS: 150 02:30:50 -1282.578066 0.2160 BFGS: 151 02:30:50 -1282.584436 0.2172 BFGS: 152 02:30:50 -1282.589350 0.2184 BFGS: 153 02:30:50 -1282.594978 0.2196 BFGS: 154 02:30:50 -1282.600643 0.2208 BFGS: 155 02:30:50 -1282.605607 0.2219 BFGS: 156 02:30:50 -1282.610680 0.2230 BFGS: 157 02:30:50 -1282.615576 0.2240 BFGS: 158 02:30:50 -1282.621231 0.2251 BFGS: 159 02:30:50 -1282.628974 0.2261 BFGS: 160 02:30:50 -1282.634650 0.2271 BFGS: 161 02:30:50 -1282.639639 0.2281 BFGS: 162 02:30:50 -1282.644519 0.2291 BFGS: 163 02:30:50 -1282.652251 0.2300 BFGS: 164 02:30:50 -1282.658569 0.2310 BFGS: 165 02:30:50 -1282.663517 0.2319 BFGS: 166 02:30:50 -1282.669177 0.2328 BFGS: 167 02:30:50 -1282.675679 0.2336 BFGS: 168 02:30:50 -1282.682202 0.2345 BFGS: 169 02:30:50 -1282.690187 0.2353 BFGS: 170 02:30:50 -1282.695840 0.2360 BFGS: 171 02:30:50 -1282.703523 0.2368 BFGS: 172 02:30:50 -1282.709256 0.2375 BFGS: 173 02:30:51 -1282.716905 0.2382 BFGS: 174 02:30:51 -1282.722982 0.2389 BFGS: 175 02:30:51 -1282.727674 0.2395 BFGS: 176 02:30:51 -1282.732809 0.2401 BFGS: 177 02:30:51 -1282.737705 0.2407 BFGS: 178 02:30:51 -1282.746153 0.2413 BFGS: 179 02:30:51 -1282.751201 0.2419 BFGS: 180 02:30:51 -1282.756923 0.2424 BFGS: 181 02:30:51 -1282.762606 0.2429 BFGS: 182 02:30:51 -1282.767601 0.2434 BFGS: 183 02:30:51 -1282.775408 0.2438 BFGS: 184 02:30:51 -1282.780334 0.2442 BFGS: 185 02:30:51 -1282.788754 0.2446 BFGS: 186 02:30:51 -1282.793743 0.2450 BFGS: 187 02:30:51 -1282.799744 0.2453 BFGS: 188 02:30:51 -1282.805481 0.2456 BFGS: 189 02:30:51 -1282.810808 0.2459 BFGS: 190 02:30:51 -1282.815898 0.2462 BFGS: 191 02:30:51 -1282.821840 0.2464 BFGS: 192 02:30:51 -1282.827593 0.2465 BFGS: 193 02:30:51 -1282.832609 0.2467 BFGS: 194 02:30:51 -1282.837654 0.2468 BFGS: 195 02:30:51 -1282.844087 0.2469 BFGS: 196 02:30:51 -1282.849332 0.2470 BFGS: 197 02:30:51 -1282.855132 0.2470 BFGS: 198 02:30:51 -1282.861663 0.2470 BFGS: 199 02:30:51 -1282.866825 0.2470 BFGS: 200 02:30:51 -1282.872102 0.2469 BFGS: 201 02:30:51 -1282.878136 0.2469 BFGS: 202 02:30:51 -1282.884012 0.2467 BFGS: 203 02:30:51 -1282.889996 0.2466 BFGS: 204 02:30:51 -1282.894470 0.2464 BFGS: 205 02:30:51 -1282.899765 0.2462 BFGS: 206 02:30:51 -1282.905116 0.2460 BFGS: 207 02:30:51 -1282.910504 0.2457 BFGS: 208 02:30:51 -1282.915905 0.2454 BFGS: 209 02:30:51 -1282.921324 0.2451 BFGS: 210 02:30:52 -1282.926818 0.2447 BFGS: 211 02:30:52 -1282.932728 0.2444 BFGS: 212 02:30:52 -1282.940215 0.2439 BFGS: 213 02:30:52 -1282.945618 0.2435 BFGS: 214 02:30:52 -1282.951149 0.2430 BFGS: 215 02:30:52 -1282.957672 0.2425 BFGS: 216 02:30:52 -1282.963298 0.2420 BFGS: 217 02:30:52 -1282.968858 0.2414 BFGS: 218 02:30:52 -1282.974539 0.2408 BFGS: 219 02:30:52 -1282.980317 0.2401 BFGS: 220 02:30:52 -1282.986771 0.2395 BFGS: 221 02:30:52 -1282.992571 0.2388 BFGS: 222 02:30:52 -1282.999099 0.2381 BFGS: 223 02:30:52 -1283.005675 0.2373 BFGS: 224 02:30:52 -1283.011699 0.2366 BFGS: 225 02:30:52 -1283.018350 0.2358 BFGS: 226 02:30:52 -1283.024977 0.2350 BFGS: 227 02:30:52 -1283.030979 0.2341 BFGS: 228 02:30:52 -1283.036976 0.2332 BFGS: 229 02:30:52 -1283.044230 0.2323 BFGS: 230 02:30:52 -1283.053012 0.2315 BFGS: 231 02:30:52 -1283.058339 0.2305 BFGS: 232 02:30:52 -1283.065181 0.2295 BFGS: 233 02:30:52 -1283.071517 0.2285 BFGS: 234 02:30:52 -1283.079112 0.2275 BFGS: 235 02:30:52 -1283.087587 0.2264 BFGS: 236 02:30:52 -1283.094591 0.2254 BFGS: 237 02:30:52 -1283.102226 0.2242 BFGS: 238 02:30:52 -1283.108581 0.2231 BFGS: 239 02:30:52 -1283.114819 0.2220 BFGS: 240 02:30:52 -1283.121122 0.2208 BFGS: 241 02:30:52 -1283.127483 0.2196 BFGS: 242 02:30:52 -1283.134556 0.2183 BFGS: 243 02:30:52 -1283.141054 0.2171 BFGS: 244 02:30:52 -1283.148174 0.2158 BFGS: 245 02:30:52 -1283.155359 0.2145 BFGS: 246 02:30:52 -1283.161821 0.2132 BFGS: 247 02:30:52 -1283.168242 0.2118 BFGS: 248 02:30:52 -1283.175503 0.2105 BFGS: 249 02:30:53 -1283.182770 0.2091 BFGS: 250 02:30:53 -1283.190297 0.2077 BFGS: 251 02:30:53 -1283.197689 0.2063 BFGS: 252 02:30:53 -1283.204240 0.2048 BFGS: 253 02:30:53 -1283.211573 0.2033 BFGS: 254 02:30:53 -1283.218164 0.2018 BFGS: 255 02:30:53 -1283.224956 0.2003 BFGS: 256 02:30:53 -1283.231596 0.1987 BFGS: 257 02:30:53 -1283.240985 0.1973 BFGS: 258 02:30:53 -1283.248234 0.1957 BFGS: 259 02:30:53 -1283.256317 0.1942 BFGS: 260 02:30:53 -1283.263608 0.1926 BFGS: 261 02:30:53 -1283.271554 0.1909 BFGS: 262 02:30:53 -1283.278161 0.1893 BFGS: 263 02:30:53 -1283.285414 0.1876 BFGS: 264 02:30:53 -1283.292509 0.1859 BFGS: 265 02:30:53 -1283.299652 0.1842 BFGS: 266 02:30:53 -1283.306075 0.1825 BFGS: 267 02:30:53 -1283.313239 0.1808 BFGS: 268 02:30:53 -1283.319910 0.1790 BFGS: 269 02:30:53 -1283.327070 0.1773 BFGS: 270 02:30:53 -1283.334896 0.1755 BFGS: 271 02:30:53 -1283.341498 0.1737 BFGS: 272 02:30:53 -1283.351636 0.1719 BFGS: 273 02:30:53 -1283.358678 0.1702 BFGS: 274 02:30:53 -1283.364891 0.1684 BFGS: 275 02:30:53 -1283.371165 0.1665 BFGS: 276 02:30:53 -1283.377337 0.1647 BFGS: 277 02:30:53 -1283.383558 0.1628 BFGS: 278 02:30:53 -1283.389656 0.1610 BFGS: 279 02:30:53 -1283.398414 0.1591 BFGS: 280 02:30:53 -1283.404724 0.1572 BFGS: 281 02:30:53 -1283.410700 0.1553 BFGS: 282 02:30:53 -1283.416419 0.1534 BFGS: 283 02:30:53 -1283.423658 0.1515 BFGS: 284 02:30:53 -1283.430181 0.1496 BFGS: 285 02:30:53 -1283.436502 0.1477 BFGS: 286 02:30:53 -1283.444144 0.1459 BFGS: 287 02:30:53 -1283.449667 0.1440 BFGS: 288 02:30:54 -1283.455710 0.1421 BFGS: 289 02:30:54 -1283.462239 0.1402 BFGS: 290 02:30:54 -1283.467383 0.1383 BFGS: 291 02:30:54 -1283.472242 0.1364 BFGS: 292 02:30:54 -1283.477212 0.1345 BFGS: 293 02:30:54 -1283.481973 0.1326 BFGS: 294 02:30:54 -1283.486627 0.1307 BFGS: 295 02:30:54 -1283.491137 0.1288 BFGS: 296 02:30:54 -1283.497755 0.1269 BFGS: 297 02:30:54 -1283.501888 0.1250 BFGS: 298 02:30:54 -1283.509463 0.1230 BFGS: 299 02:30:54 -1283.514105 0.1211 BFGS: 300 02:30:54 -1283.518809 0.1191 BFGS: 301 02:30:54 -1283.522638 0.1171 BFGS: 302 02:30:54 -1283.526215 0.1149 BFGS: 303 02:30:54 -1283.533136 0.1125 BFGS: 304 02:30:54 -1283.536822 0.1093 BFGS: 305 02:30:54 -1283.539914 0.1066 BFGS: 306 02:30:54 -1283.543036 0.1041 BFGS: 307 02:30:54 -1283.542338 0.1026 BFGS: 308 02:30:54 -1283.543463 0.1016 BFGS: 309 02:30:54 -1283.543045 0.1008 BFGS: 310 02:30:54 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02:35:09 -1283.857547 0.0000 BFGS: 9829 02:35:09 -1283.857554 0.0000 BFGS: 9830 02:35:09 -1283.857553 0.0000 BFGS: 9831 02:35:09 -1283.857555 0.0000 BFGS: 9832 02:35:09 -1283.857553 0.0000 BFGS: 9833 02:35:09 -1283.857550 0.0000 BFGS: 9834 02:35:09 -1283.857551 0.0000 BFGS: 9835 02:35:09 -1283.857554 0.0000 BFGS: 9836 02:35:09 -1283.857553 0.0000 BFGS: 9837 02:35:09 -1283.857551 0.0000 BFGS: 9838 02:35:09 -1283.857553 0.0000 BFGS: 9839 02:35:09 -1283.857555 0.0000 BFGS: 9840 02:35:09 -1283.857553 0.0000 BFGS: 9841 02:35:09 -1283.857548 0.0000 BFGS: 9842 02:35:09 -1283.857553 0.0000 BFGS: 9843 02:35:09 -1283.857555 0.0000 BFGS: 9844 02:35:09 -1283.857553 0.0000 BFGS: 9845 02:35:09 -1283.857554 0.0000 BFGS: 9846 02:35:09 -1283.857550 0.0000 BFGS: 9847 02:35:09 -1283.857552 0.0000 BFGS: 9848 02:35:09 -1283.857553 0.0000 BFGS: 9849 02:35:09 -1283.857554 0.0000 BFGS: 9850 02:35:09 -1283.857553 0.0000 BFGS: 9851 02:35:09 -1283.857551 0.0000 BFGS: 9852 02:35:09 -1283.857548 0.0000 BFGS: 9853 02:35:09 -1283.857552 0.0000 BFGS: 9854 02:35:09 -1283.857556 0.0000 BFGS: 9855 02:35:09 -1283.857551 0.0000 BFGS: 9856 02:35:09 -1283.857556 0.0000 BFGS: 9857 02:35:09 -1283.857552 0.0000 BFGS: 9858 02:35:09 -1283.857550 0.0000 BFGS: 9859 02:35:09 -1283.857554 0.0000 BFGS: 9860 02:35:10 -1283.857551 0.0000 BFGS: 9861 02:35:10 -1283.857554 0.0000 BFGS: 9862 02:35:10 -1283.857552 0.0000 BFGS: 9863 02:35:10 -1283.857553 0.0000 BFGS: 9864 02:35:10 -1283.857555 0.0000 BFGS: 9865 02:35:10 -1283.857550 0.0000 BFGS: 9866 02:35:10 -1283.857554 0.0000 BFGS: 9867 02:35:10 -1283.857551 0.0000 BFGS: 9868 02:35:10 -1283.857551 0.0000 BFGS: 9869 02:35:10 -1283.857556 0.0000 BFGS: 9870 02:35:10 -1283.857551 0.0000 BFGS: 9871 02:35:10 -1283.857555 0.0000 BFGS: 9872 02:35:10 -1283.857550 0.0000 BFGS: 9873 02:35:10 -1283.857557 0.0000 BFGS: 9874 02:35:10 -1283.857551 0.0000 BFGS: 9875 02:35:10 -1283.857552 0.0000 BFGS: 9876 02:35:10 -1283.857554 0.0000 BFGS: 9877 02:35:10 -1283.857552 0.0000 BFGS: 9878 02:35:10 -1283.857553 0.0000 BFGS: 9879 02:35:10 -1283.857546 0.0000 BFGS: 9880 02:35:10 -1283.857551 0.0000 BFGS: 9881 02:35:10 -1283.857555 0.0000 BFGS: 9882 02:35:10 -1283.857552 0.0000 BFGS: 9883 02:35:10 -1283.857553 0.0000 BFGS: 9884 02:35:10 -1283.857555 0.0000 BFGS: 9885 02:35:10 -1283.857547 0.0000 BFGS: 9886 02:35:10 -1283.857556 0.0000 BFGS: 9887 02:35:10 -1283.857551 0.0000 BFGS: 9888 02:35:10 -1283.857552 0.0000 BFGS: 9889 02:35:10 -1283.857555 0.0000 BFGS: 9890 02:35:10 -1283.857552 0.0000 BFGS: 9891 02:35:10 -1283.857556 0.0000 BFGS: 9892 02:35:10 -1283.857552 0.0000 BFGS: 9893 02:35:10 -1283.857551 0.0000 BFGS: 9894 02:35:10 -1283.857555 0.0000 BFGS: 9895 02:35:10 -1283.857550 0.0000 BFGS: 9896 02:35:10 -1283.857554 0.0000 BFGS: 9897 02:35:11 -1283.857551 0.0000 BFGS: 9898 02:35:11 -1283.857552 0.0000 BFGS: 9899 02:35:11 -1283.857555 0.0000 BFGS: 9900 02:35:11 -1283.857552 0.0000 BFGS: 9901 02:35:11 -1283.857553 0.0000 BFGS: 9902 02:35:11 -1283.857546 0.0000 BFGS: 9903 02:35:11 -1283.857552 0.0000 BFGS: 9904 02:35:11 -1283.857551 0.0000 BFGS: 9905 02:35:11 -1283.857555 0.0000 BFGS: 9906 02:35:11 -1283.857551 0.0000 BFGS: 9907 02:35:11 -1283.857556 0.0000 BFGS: 9908 02:35:11 -1283.857551 0.0000 BFGS: 9909 02:35:11 -1283.857555 0.0000 BFGS: 9910 02:35:11 -1283.857549 0.0000 BFGS: 9911 02:35:11 -1283.857554 0.0000 BFGS: 9912 02:35:11 -1283.857547 0.0000 BFGS: 9913 02:35:11 -1283.857554 0.0000 BFGS: 9914 02:35:11 -1283.857553 0.0000 BFGS: 9915 02:35:11 -1283.857555 0.0000 BFGS: 9916 02:35:11 -1283.857549 0.0000 BFGS: 9917 02:35:11 -1283.857555 0.0000 BFGS: 9918 02:35:11 -1283.857550 0.0000 BFGS: 9919 02:35:11 -1283.857551 0.0000 BFGS: 9920 02:35:11 -1283.857554 0.0000 BFGS: 9921 02:35:11 -1283.857547 0.0000 BFGS: 9922 02:35:11 -1283.857555 0.0000 BFGS: 9923 02:35:11 -1283.857552 0.0000 BFGS: 9924 02:35:11 -1283.857555 0.0000 BFGS: 9925 02:35:11 -1283.857552 0.0000 BFGS: 9926 02:35:11 -1283.857552 0.0000 BFGS: 9927 02:35:11 -1283.857555 0.0000 BFGS: 9928 02:35:11 -1283.857551 0.0000 BFGS: 9929 02:35:11 -1283.857556 0.0000 BFGS: 9930 02:35:11 -1283.857548 0.0000 BFGS: 9931 02:35:11 -1283.857552 0.0000 BFGS: 9932 02:35:11 -1283.857553 0.0000 BFGS: 9933 02:35:11 -1283.857552 0.0000 BFGS: 9934 02:35:11 -1283.857555 0.0000 BFGS: 9935 02:35:11 -1283.857552 0.0000 BFGS: 9936 02:35:11 -1283.857556 0.0000 BFGS: 9937 02:35:12 -1283.857552 0.0000 BFGS: 9938 02:35:12 -1283.857551 0.0000 BFGS: 9939 02:35:12 -1283.857556 0.0000 BFGS: 9940 02:35:12 -1283.857551 0.0000 BFGS: 9941 02:35:12 -1283.857554 0.0000 BFGS: 9942 02:35:12 -1283.857551 0.0000 BFGS: 9943 02:35:12 -1283.857549 0.0000 BFGS: 9944 02:35:12 -1283.857556 0.0000 BFGS: 9945 02:35:12 -1283.857552 0.0000 BFGS: 9946 02:35:12 -1283.857555 0.0000 BFGS: 9947 02:35:12 -1283.857552 0.0000 BFGS: 9948 02:35:12 -1283.857551 0.0000 BFGS: 9949 02:35:12 -1283.857554 0.0000 BFGS: 9950 02:35:12 -1283.857544 0.0000 BFGS: 9951 02:35:12 -1283.857550 0.0000 BFGS: 9952 02:35:12 -1283.857556 0.0000 BFGS: 9953 02:35:12 -1283.857549 0.0000 BFGS: 9954 02:35:12 -1283.857554 0.0000 BFGS: 9955 02:35:12 -1283.857553 0.0000 BFGS: 9956 02:35:12 -1283.857552 0.0000 BFGS: 9957 02:35:12 -1283.857553 0.0000 BFGS: 9958 02:35:12 -1283.857554 0.0000 BFGS: 9959 02:35:12 -1283.857552 0.0000 BFGS: 9960 02:35:12 -1283.857552 0.0000 BFGS: 9961 02:35:12 -1283.857555 0.0000 BFGS: 9962 02:35:12 -1283.857551 0.0000 BFGS: 9963 02:35:12 -1283.857555 0.0000 BFGS: 9964 02:35:12 -1283.857550 0.0000 BFGS: 9965 02:35:12 -1283.857551 0.0000 BFGS: 9966 02:35:12 -1283.857555 0.0000 BFGS: 9967 02:35:12 -1283.857552 0.0000 BFGS: 9968 02:35:12 -1283.857553 0.0000 BFGS: 9969 02:35:12 -1283.857546 0.0000 BFGS: 9970 02:35:12 -1283.857553 0.0000 BFGS: 9971 02:35:12 -1283.857554 0.0000 BFGS: 9972 02:35:12 -1283.857548 0.0000 BFGS: 9973 02:35:12 -1283.857552 0.0000 BFGS: 9974 02:35:12 -1283.857554 0.0000 BFGS: 9975 02:35:12 -1283.857554 0.0000 BFGS: 9976 02:35:13 -1283.857554 0.0000 BFGS: 9977 02:35:13 -1283.857550 0.0000 BFGS: 9978 02:35:13 -1283.857552 0.0000 BFGS: 9979 02:35:13 -1283.857553 0.0000 BFGS: 9980 02:35:13 -1283.857554 0.0000 BFGS: 9981 02:35:13 -1283.857553 0.0000 BFGS: 9982 02:35:13 -1283.857551 0.0000 BFGS: 9983 02:35:13 -1283.857551 0.0000 BFGS: 9984 02:35:13 -1283.857555 0.0000 BFGS: 9985 02:35:13 -1283.857553 0.0000 BFGS: 9986 02:35:13 -1283.857550 0.0000 BFGS: 9987 02:35:13 -1283.857553 0.0000 BFGS: 9988 02:35:13 -1283.857554 0.0000 BFGS: 9989 02:35:13 -1283.857553 0.0000 BFGS: 9990 02:35:13 -1283.857554 0.0000 BFGS: 9991 02:35:13 -1283.857547 0.0000 BFGS: 9992 02:35:13 -1283.857554 0.0000 BFGS: 9993 02:35:13 -1283.857553 0.0000 BFGS: 9994 02:35:13 -1283.857554 0.0000 BFGS: 9995 02:35:13 -1283.857550 0.0000 BFGS: 9996 02:35:13 -1283.857553 0.0000 BFGS: 9997 02:35:13 -1283.857543 0.0000 BFGS: 9998 02:35:13 -1283.857553 0.0000 BFGS: 9999 02:35:13 -1283.857557 0.0000 BFGS: 10000 02:35:13 -1283.857551 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.9531946320046024e-07 eV/Angstrom Maximum stress component: 1.0261868249644593e-09 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 = [[4.79017704e-01 7.72331440e-33 7.34711176e-01] [5.20982296e-01 0.00000000e+00 2.65288824e-01] [9.79017704e-01 5.00000000e-01 7.34711176e-01] [2.09822963e-02 5.00000000e-01 2.65288824e-01] [1.78556131e-01 0.00000000e+00 2.65350795e-01] [8.21443869e-01 3.42373731e-33 7.34649205e-01] [6.78556131e-01 5.00000000e-01 2.65350795e-01] [3.21443869e-01 5.00000000e-01 7.34649205e-01] [9.68868870e-01 7.32520541e-33 7.23548515e-01] [3.11311298e-02 4.59815883e-33 2.76451485e-01] [4.68868870e-01 5.00000000e-01 7.23548515e-01] [5.31131130e-01 5.00000000e-01 2.76451485e-01] [3.26307324e-01 7.76312530e-34 1.45824085e-01] [6.73692676e-01 0.00000000e+00 8.54175915e-01] [8.26307324e-01 5.00000000e-01 1.45824085e-01] [1.73692676e-01 5.00000000e-01 8.54175915e-01] [9.92787488e-02 6.72587924e-02 6.37810374e-01] [9.00721251e-01 6.72587924e-02 3.62189626e-01] [5.99278749e-01 5.67258792e-01 6.37810374e-01] [4.00721251e-01 5.67258792e-01 3.62189626e-01] [9.00721251e-01 9.32741208e-01 3.62189626e-01] [9.92787488e-02 9.32741208e-01 6.37810374e-01] [4.00721251e-01 4.32741208e-01 3.62189626e-01] [5.99278749e-01 4.32741208e-01 6.37810374e-01] [1.85411362e-01 8.56878196e-01 2.19100237e-01] [8.14588638e-01 8.56878196e-01 7.80899763e-01] [6.85411362e-01 3.56878196e-01 2.19100237e-01] [3.14588638e-01 3.56878196e-01 7.80899763e-01] [8.14588638e-01 1.43121804e-01 7.80899763e-01] [1.85411362e-01 1.43121804e-01 2.19100237e-01] [3.14588638e-01 6.43121804e-01 7.80899763e-01] [6.85411362e-01 6.43121804e-01 2.19100237e-01] [2.55118389e-01 2.28123124e-01 7.82288900e-01] [7.44881611e-01 2.28123124e-01 2.17711100e-01] [7.55118389e-01 7.28123124e-01 7.82288900e-01] [2.44881611e-01 7.28123124e-01 2.17711100e-01] [7.44881611e-01 7.71876876e-01 2.17711100e-01] [2.55118389e-01 7.71876876e-01 7.82288900e-01] [2.44881611e-01 2.71876876e-01 2.17711100e-01] [7.55118389e-01 2.71876876e-01 7.82288900e-01] [3.92329751e-01 6.67439713e-02 4.42306388e-01] [6.07670249e-01 6.67439713e-02 5.57693612e-01] [8.92329751e-01 5.66743971e-01 4.42306388e-01] [1.07670249e-01 5.66743971e-01 5.57693612e-01] [6.07670249e-01 9.33256029e-01 5.57693612e-01] [3.92329751e-01 9.33256029e-01 4.42306388e-01] [1.07670249e-01 4.33256029e-01 5.57693612e-01] [8.92329751e-01 4.33256029e-01 4.42306388e-01] [3.18111731e-01 1.44019771e-01 1.20327248e-01] [6.81888269e-01 1.44019771e-01 8.79672752e-01] [8.18111731e-01 6.44019771e-01 1.20327248e-01] [1.81888269e-01 6.44019771e-01 8.79672752e-01] [6.81888269e-01 8.55980229e-01 8.79672752e-01] [3.18111731e-01 8.55980229e-01 1.20327248e-01] [1.81888269e-01 3.55980229e-01 8.79672752e-01] [8.18111731e-01 3.55980229e-01 1.20327248e-01] [2.47922717e-01 9.23099331e-01 5.38044219e-01] [7.52077283e-01 9.23099331e-01 4.61955781e-01] [7.47922717e-01 4.23099331e-01 5.38044219e-01] [2.52077283e-01 4.23099331e-01 4.61955781e-01] [7.52077283e-01 7.69006691e-02 4.61955781e-01] [2.47922717e-01 7.69006691e-02 5.38044219e-01] [2.52077283e-01 5.76900669e-01 4.61955781e-01] [7.47922717e-01 5.76900669e-01 5.38044219e-01] [4.40309903e-01 3.86165720e-33 4.62406659e-01] [5.59690097e-01 3.22468281e-33 5.37593341e-01] [9.40309903e-01 5.00000000e-01 4.62406659e-01] [5.96900965e-02 5.00000000e-01 5.37593341e-01] [5.26059158e-02 3.34411551e-33 6.04938837e-01] [9.47394084e-01 3.14506102e-33 3.95061163e-01] [5.52605916e-01 5.00000000e-01 6.04938837e-01] [4.47394084e-01 5.00000000e-01 3.95061163e-01] [1.75618194e-01 7.56781211e-02 4.25140594e-01] [8.24381806e-01 7.56781211e-02 5.74859406e-01] [6.75618194e-01 5.75678121e-01 4.25140594e-01] [3.24381806e-01 5.75678121e-01 5.74859406e-01] [8.24381806e-01 9.24321879e-01 5.74859406e-01] [1.75618194e-01 9.24321879e-01 4.25140594e-01] [3.24381806e-01 4.24321879e-01 5.74859406e-01] [6.75618194e-01 4.24321879e-01 4.25140594e-01] [2.52214607e-01 1.91217910e-01 9.80457338e-02] [7.47785393e-01 1.91217910e-01 9.01954266e-01] [7.52214607e-01 6.91217910e-01 9.80457338e-02] [2.47785393e-01 6.91217910e-01 9.01954266e-01] [7.47785393e-01 8.08782090e-01 9.01954266e-01] [2.52214607e-01 8.08782090e-01 9.80457338e-02] [2.47785393e-01 3.08782090e-01 9.01954266e-01] [7.52214607e-01 3.08782090e-01 9.80457338e-02] [3.24463817e-01 9.24626707e-01 3.09553828e-01] [6.75536183e-01 9.24626707e-01 6.90446172e-01] [8.24463817e-01 4.24626707e-01 3.09553828e-01] [1.75536183e-01 4.24626707e-01 6.90446172e-01] [6.75536183e-01 7.53732926e-02 6.90446172e-01] [3.24463817e-01 7.53732926e-02 3.09553828e-01] [1.75536183e-01 5.75373293e-01 6.90446172e-01] [8.24463817e-01 5.75373293e-01 3.09553828e-01]] cellpar = Cell([[19.82907217195046, 5.233797034501231e-18, 0.7324303181713867], [5.515691859822489e-18, 19.35078076813631, -3.5697995600905917e-17], [0.9074050554549373, -1.0596223575330948e-17, 4.623632528135984]]) forces = [[ 2.59864280e-08 -2.34379110e-26 1.37939205e-08] [-2.59864280e-08 2.34379110e-26 -1.37939205e-08] [ 2.59864280e-08 -2.34379110e-26 1.37939205e-08] [-2.59864280e-08 2.34379110e-26 -1.37939205e-08] [-1.36217755e-08 -4.96161245e-26 1.89932693e-08] [ 1.36217755e-08 4.96199407e-26 -1.89932693e-08] [-1.36217755e-08 -4.96199407e-26 1.89932693e-08] [ 1.36217755e-08 4.96199407e-26 -1.89932693e-08] [ 1.05940477e-08 -6.27327466e-28 1.84157475e-09] [-1.05940477e-08 6.27327466e-28 -1.84157475e-09] [ 1.05940477e-08 -6.27327466e-28 1.84157475e-09] [-1.05940477e-08 6.27327466e-28 -1.84157475e-09] [-2.82474671e-08 -6.27341257e-27 -1.54425066e-09] [ 2.82474671e-08 6.27341257e-27 1.54425066e-09] [-2.82474671e-08 -6.27341257e-27 -1.54425066e-09] [ 2.82474671e-08 6.27341257e-27 1.54425066e-09] [ 1.68364241e-08 -1.69723007e-09 1.18557360e-09] [-1.68364241e-08 -1.69723007e-09 -1.18557360e-09] [ 1.68364241e-08 -1.69723007e-09 1.18557360e-09] [-1.68364241e-08 -1.69723007e-09 -1.18557360e-09] [-1.68364241e-08 1.69723007e-09 -1.18557360e-09] [ 1.68364241e-08 1.69723007e-09 1.18557360e-09] [-1.68364241e-08 1.69723007e-09 -1.18557360e-09] [ 1.68364241e-08 1.69723007e-09 1.18557360e-09] [-9.70253825e-09 -7.06742294e-09 -1.66581314e-08] [ 9.70253825e-09 -7.06742294e-09 1.66581314e-08] [-9.70253825e-09 -7.06742294e-09 -1.66581314e-08] [ 9.70253825e-09 -7.06742294e-09 1.66581314e-08] [ 9.70253825e-09 7.06742294e-09 1.66581314e-08] [-9.70253825e-09 7.06742294e-09 -1.66581314e-08] [ 9.70253825e-09 7.06742294e-09 1.66581314e-08] [-9.70253825e-09 7.06742294e-09 -1.66581314e-08] [ 5.34348577e-09 -6.59590874e-08 -9.23285654e-08] [-5.34348577e-09 -6.59590874e-08 9.23285654e-08] [ 5.34348577e-09 -6.59590874e-08 -9.23285654e-08] [-5.34348577e-09 -6.59590874e-08 9.23285654e-08] [-5.34348577e-09 6.59590874e-08 9.23285654e-08] [ 5.34348577e-09 6.59590874e-08 -9.23285654e-08] [-5.34348577e-09 6.59590874e-08 9.23285654e-08] [ 5.34348577e-09 6.59590874e-08 -9.23285654e-08] [ 1.49924232e-09 1.53868732e-08 -4.80966303e-09] [-1.49924232e-09 1.53868732e-08 4.80966303e-09] [ 1.49924232e-09 1.53868732e-08 -4.80966303e-09] [-1.49924232e-09 1.53868732e-08 4.80966303e-09] [-1.49924232e-09 -1.53868732e-08 4.80966303e-09] [ 1.49924232e-09 -1.53868732e-08 -4.80966303e-09] [-1.49924232e-09 -1.53868732e-08 4.80966303e-09] [ 1.49924232e-09 -1.53868732e-08 -4.80966303e-09] [ 2.49158663e-08 -2.72260881e-08 -1.12677166e-08] [-2.49158663e-08 -2.72260881e-08 1.12677166e-08] [ 2.49158663e-08 -2.72260881e-08 -1.12677166e-08] [-2.49158663e-08 -2.72260881e-08 1.12677166e-08] [-2.49158663e-08 2.72260881e-08 1.12677166e-08] [ 2.49158663e-08 2.72260881e-08 -1.12677166e-08] [-2.49158663e-08 2.72260881e-08 1.12677166e-08] [ 2.49158663e-08 2.72260881e-08 -1.12677166e-08] [ 2.68062146e-09 1.00753504e-08 8.55274047e-09] [-2.68062146e-09 1.00753504e-08 -8.55274047e-09] [ 2.68062146e-09 1.00753504e-08 8.55274047e-09] [-2.68062146e-09 1.00753504e-08 -8.55274047e-09] [-2.68062146e-09 -1.00753504e-08 -8.55274047e-09] [ 2.68062146e-09 -1.00753504e-08 8.55274047e-09] [-2.68062146e-09 -1.00753504e-08 -8.55274047e-09] [ 2.68062146e-09 -1.00753504e-08 8.55274047e-09] [ 8.84698668e-09 -1.29831199e-26 6.81573307e-09] [-8.84698668e-09 1.29831199e-26 -6.81573307e-09] [ 8.84698668e-09 -1.29831199e-26 6.81573307e-09] [-8.84698668e-09 1.29831199e-26 -6.81573307e-09] [-1.95319463e-07 -2.31150440e-25 6.88642858e-08] [ 1.95319463e-07 2.31150440e-25 -6.88642858e-08] [-1.95319463e-07 -2.31150440e-25 6.88642858e-08] [ 1.95319463e-07 2.31150440e-25 -6.88642858e-08] [ 9.47181774e-08 -4.17110309e-09 -3.17550178e-08] [-9.47181774e-08 -4.17110309e-09 3.17550178e-08] [ 9.47181774e-08 -4.17110309e-09 -3.17550178e-08] [-9.47181774e-08 -4.17110309e-09 3.17550178e-08] [-9.47181774e-08 4.17110309e-09 3.17550178e-08] [ 9.47181774e-08 4.17110309e-09 -3.17550178e-08] [-9.47181774e-08 4.17110309e-09 3.17550178e-08] [ 9.47181774e-08 4.17110309e-09 -3.17550178e-08] [-6.76162084e-09 -1.90798422e-09 -5.59488984e-09] [ 6.76162084e-09 -1.90798422e-09 5.59488984e-09] [-6.76162084e-09 -1.90798422e-09 -5.59488984e-09] [ 6.76162084e-09 -1.90798422e-09 5.59488984e-09] [ 6.76162084e-09 1.90798422e-09 5.59488984e-09] [-6.76162084e-09 1.90798422e-09 -5.59488984e-09] [ 6.76162084e-09 1.90798422e-09 5.59488984e-09] [-6.76162084e-09 1.90798422e-09 -5.59488984e-09] [ 2.62315327e-09 5.05679900e-09 -6.75932694e-09] [-2.62315327e-09 5.05679900e-09 6.75932694e-09] [ 2.62315327e-09 5.05679900e-09 -6.75932694e-09] [-2.62315327e-09 5.05679900e-09 6.75932694e-09] [-2.62315327e-09 -5.05679900e-09 6.75932694e-09] [ 2.62315327e-09 -5.05679900e-09 -6.75932694e-09] [-2.62315327e-09 -5.05679900e-09 6.75932694e-09] [ 2.62315327e-09 -5.05679900e-09 -6.75932694e-09]] stress = [-1.02618682e-09 -1.77766616e-10 5.73748411e-10 -1.19624171e-28 4.12177305e-10 2.39159687e-28] energy per atom = -13.373516158978338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0