element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 15:05:43 -783.688966 47.1905 BFGS: 1 15:05:44 -902.879755 20.2317 BFGS: 2 15:05:44 -936.844486 19.9538 BFGS: 3 15:05:45 -971.644893 16.5936 BFGS: 4 15:05:45 -995.581967 14.4117 BFGS: 5 15:05:45 -1014.814438 12.5869 BFGS: 6 15:05:46 -1030.658134 10.9336 BFGS: 7 15:05:46 -1044.356569 9.4147 BFGS: 8 15:05:46 -1056.953941 8.0139 BFGS: 9 15:05:47 -1069.077105 6.7186 BFGS: 10 15:05:47 -1081.297952 5.5441 BFGS: 11 15:05:48 -1094.088172 5.3035 BFGS: 12 15:05:48 -1107.234117 6.0368 BFGS: 13 15:05:49 -1123.062146 6.8133 BFGS: 14 15:05:49 -1136.446314 7.2807 BFGS: 15 15:05:49 -1145.079074 7.6172 BFGS: 16 15:05:50 -1153.164644 7.9868 BFGS: 17 15:05:50 -1161.179718 10.8542 BFGS: 18 15:05:50 -1169.786996 14.8702 BFGS: 19 15:05:51 -1186.411195 9.0134 BFGS: 20 15:05:51 -1200.246299 9.2256 BFGS: 21 15:05:51 -1212.123411 9.2725 BFGS: 22 15:05:52 -1221.029475 9.1845 BFGS: 23 15:05:52 -1228.038735 9.0669 BFGS: 24 15:05:52 -1234.304994 8.9642 BFGS: 25 15:05:52 -1240.262298 8.8809 BFGS: 26 15:05:53 -1246.066052 8.8103 BFGS: 27 15:05:53 -1251.798293 8.7557 BFGS: 28 15:05:53 -1257.505698 8.7054 BFGS: 29 15:05:53 -1263.236051 8.6626 BFGS: 30 15:05:54 -1269.023436 8.7415 BFGS: 31 15:05:54 -1274.886128 8.9061 BFGS: 32 15:05:54 -1280.974408 9.0683 BFGS: 33 15:05:55 -1287.469729 9.2277 BFGS: 34 15:05:55 -1294.678080 9.3891 BFGS: 35 15:05:56 -1303.117782 9.5479 BFGS: 36 15:05:56 -1313.700313 9.7002 BFGS: 37 15:05:56 -1325.766161 9.8092 BFGS: 38 15:05:57 -1339.851467 9.8612 BFGS: 39 15:05:57 -1356.433021 10.7495 BFGS: 40 15:05:57 -1374.899886 11.3912 BFGS: 41 15:05:58 -1390.712856 9.7152 BFGS: 42 15:05:58 -1396.062540 9.9481 BFGS: 43 15:05:59 -1399.579375 10.5680 BFGS: 44 15:05:59 -1403.036442 10.8440 BFGS: 45 15:05:59 -1406.509199 11.0082 BFGS: 46 15:06:00 -1410.013897 11.1317 BFGS: 47 15:06:00 -1413.557092 11.2419 BFGS: 48 15:06:00 -1417.141272 11.3467 BFGS: 49 15:06:01 -1420.765634 11.4481 BFGS: 50 15:06:01 -1424.425765 11.5460 BFGS: 51 15:06:02 -1428.116227 11.6402 BFGS: 52 15:06:02 -1431.898567 11.7156 BFGS: 53 15:06:02 -1435.844792 11.8008 BFGS: 54 15:06:03 -1440.062927 11.8646 BFGS: 55 15:06:03 -1444.657042 11.9239 BFGS: 56 15:06:03 -1449.724278 11.9458 BFGS: 57 15:06:03 -1455.348482 11.9307 BFGS: 58 15:06:03 -1461.605054 11.8515 BFGS: 59 15:06:04 -1468.562849 11.7024 BFGS: 60 15:06:04 -1476.293131 11.4645 BFGS: 61 15:06:04 -1484.877225 11.1311 BFGS: 62 15:06:05 -1494.419191 10.6902 BFGS: 63 15:06:05 -1505.069464 10.1365 BFGS: 64 15:06:05 -1516.585204 9.4839 BFGS: 65 15:06:06 -1528.662786 8.7708 BFGS: 66 15:06:06 -1541.439882 8.0907 BFGS: 67 15:06:06 -1555.098704 9.2183 BFGS: 68 15:06:07 -1569.824944 10.4836 BFGS: 69 15:06:07 -1585.819582 11.8792 BFGS: 70 15:06:08 -1603.275006 13.4219 BFGS: 71 15:06:08 -1622.396342 15.1050 BFGS: 72 15:06:08 -1643.348075 16.8946 BFGS: 73 15:06:09 -1666.224214 18.7104 BFGS: 74 15:06:09 -1690.969660 20.3870 BFGS: 75 15:06:09 -1717.259616 21.6291 BFGS: 76 15:06:10 -1744.271043 21.9196 BFGS: 77 15:06:10 -1770.320512 20.3855 BFGS: 78 15:06:11 -1793.220967 15.5730 BFGS: 79 15:06:11 -1803.299757 10.8339 BFGS: 80 15:06:11 -1806.947168 8.5635 BFGS: 81 15:06:12 -1809.200607 7.2228 BFGS: 82 15:06:12 -1810.965613 6.6805 BFGS: 83 15:06:13 -1812.501332 6.5216 BFGS: 84 15:06:14 -1813.909915 6.3803 BFGS: 85 15:06:14 -1815.241163 6.2546 BFGS: 86 15:06:14 -1816.524892 6.1362 BFGS: 87 15:06:15 -1817.773397 6.0254 BFGS: 88 15:06:15 -1818.999669 5.9212 BFGS: 89 15:06:16 -1820.208879 5.8220 BFGS: 90 15:06:16 -1821.407232 5.7272 BFGS: 91 15:06:16 -1822.597485 5.6359 BFGS: 92 15:06:17 -1823.783188 5.5504 BFGS: 93 15:06:17 -1824.964459 5.4645 BFGS: 94 15:06:18 -1826.146200 5.3806 BFGS: 95 15:06:18 -1827.329228 5.2984 BFGS: 96 15:06:18 -1828.514887 5.2174 BFGS: 97 15:06:19 -1829.704898 5.1375 BFGS: 98 15:06:19 -1830.900734 5.0584 BFGS: 99 15:06:19 -1832.104315 4.9821 BFGS: 100 15:06:20 -1833.316948 4.9043 BFGS: 101 15:06:20 -1834.540069 4.8266 BFGS: 102 15:06:21 -1835.777154 4.7496 BFGS: 103 15:06:21 -1837.028210 4.6728 BFGS: 104 15:06:21 -1838.298278 4.5996 BFGS: 105 15:06:22 -1839.586188 4.5249 BFGS: 106 15:06:22 -1840.886756 4.4506 BFGS: 107 15:06:22 -1842.202635 4.3786 BFGS: 108 15:06:23 -1843.527546 4.3081 BFGS: 109 15:06:23 -1844.849349 4.2428 BFGS: 110 15:06:23 -1846.167171 4.1809 BFGS: 111 15:06:24 -1847.486384 4.1194 BFGS: 112 15:06:24 -1848.789741 4.2162 BFGS: 113 15:06:24 -1850.079960 4.4351 BFGS: 114 15:06:25 -1851.353266 4.6561 BFGS: 115 15:06:25 -1852.611504 4.8813 BFGS: 116 15:06:26 -1853.852660 5.1046 BFGS: 117 15:06:26 -1855.079006 5.3286 BFGS: 118 15:06:26 -1856.289863 5.5494 BFGS: 119 15:06:27 -1857.487520 5.7695 BFGS: 120 15:06:27 -1858.672010 5.9863 BFGS: 121 15:06:27 -1859.845530 6.2025 BFGS: 122 15:06:28 -1861.008613 6.4163 BFGS: 123 15:06:28 -1862.163429 6.6303 BFGS: 124 15:06:28 -1863.312401 6.8463 BFGS: 125 15:06:29 -1864.457695 7.0571 BFGS: 126 15:06:29 -1865.601023 7.2747 BFGS: 127 15:06:30 -1866.742311 7.4866 BFGS: 128 15:06:30 -1867.873807 7.6958 BFGS: 129 15:06:31 -1869.001600 7.9030 BFGS: 130 15:06:31 -1870.120254 8.0905 BFGS: 131 15:06:31 -1871.246086 8.2874 BFGS: 132 15:06:32 -1872.375668 8.4997 BFGS: 133 15:06:32 -1873.500219 8.6744 BFGS: 134 15:06:33 -1874.630820 8.8253 BFGS: 135 15:06:33 -1875.771772 8.9572 BFGS: 136 15:06:34 -1876.929314 9.0688 BFGS: 137 15:06:34 -1878.107383 9.1608 BFGS: 138 15:06:35 -1879.311252 9.2340 BFGS: 139 15:06:35 -1880.546184 9.2892 BFGS: 140 15:06:35 -1881.817087 9.3277 BFGS: 141 15:06:36 -1883.128331 9.3512 BFGS: 142 15:06:36 -1884.483654 9.3612 BFGS: 143 15:06:37 -1885.886155 9.3594 BFGS: 144 15:06:37 -1887.338351 9.3474 BFGS: 145 15:06:37 -1888.842263 9.3266 BFGS: 146 15:06:38 -1890.399537 9.2983 BFGS: 147 15:06:39 -1892.011567 9.2634 BFGS: 148 15:06:40 -1893.679620 9.2231 BFGS: 149 15:06:40 -1895.404960 9.1779 BFGS: 150 15:06:40 -1897.188969 9.1284 BFGS: 151 15:06:41 -1899.033264 9.0751 BFGS: 152 15:06:41 -1900.939809 9.0182 BFGS: 153 15:06:41 -1902.911030 8.9578 BFGS: 154 15:06:42 -1904.950066 8.8939 BFGS: 155 15:06:42 -1907.066606 8.8229 BFGS: 156 15:06:43 -1909.258543 8.7503 BFGS: 157 15:06:43 -1911.532047 8.6732 BFGS: 158 15:06:44 -1913.893742 8.5913 BFGS: 159 15:06:44 -1916.351661 8.5038 BFGS: 160 15:06:45 -1918.915437 8.4099 BFGS: 161 15:06:45 -1921.596601 8.3088 BFGS: 162 15:06:45 -1924.410102 8.1998 BFGS: 163 15:06:46 -1927.373451 8.0806 BFGS: 164 15:06:46 -1930.503352 7.9528 BFGS: 165 15:06:46 -1933.824038 7.8155 BFGS: 166 15:06:47 -1937.364060 7.6682 BFGS: 167 15:06:47 -1941.159157 7.7639 BFGS: 168 15:06:47 -1945.253442 8.1866 BFGS: 169 15:06:48 -1949.690043 8.6586 BFGS: 170 15:06:48 -1954.522197 9.1957 BFGS: 171 15:06:49 -1959.814631 9.8077 BFGS: 172 15:06:49 -1965.637934 10.4796 BFGS: 173 15:06:49 -1972.053200 11.2034 BFGS: 174 15:06:50 -1979.116051 11.9429 BFGS: 175 15:06:50 -1986.840496 12.6226 BFGS: 176 15:06:51 -1995.137912 13.1010 BFGS: 177 15:06:51 -2003.674042 13.1515 BFGS: 178 15:06:52 -2011.403363 12.6225 BFGS: 179 15:06:52 -2018.080056 11.6902 BFGS: 180 15:06:53 -2023.908988 10.6677 BFGS: 181 15:06:53 -2029.166363 9.7426 BFGS: 182 15:06:54 -2034.091776 8.9441 BFGS: 183 15:06:54 -2038.835845 8.2455 BFGS: 184 15:06:55 -2043.492691 8.5311 BFGS: 185 15:06:55 -2048.124743 9.3314 BFGS: 186 15:06:56 -2052.778129 10.1875 BFGS: 187 15:06:57 -2057.491211 11.0889 BFGS: 188 15:06:57 -2062.294607 12.0275 BFGS: 189 15:06:58 -2067.209727 12.9954 BFGS: 190 15:06:58 -2072.245504 13.9827 BFGS: 191 15:06:59 -2077.389767 14.9695 BFGS: 192 15:06:59 -2082.590838 15.9367 BFGS: 193 15:07:00 -2087.735649 16.8301 BFGS: 194 15:07:00 -2092.591813 17.5616 BFGS: 195 15:07:00 -2096.775633 17.9739 BFGS: 196 15:07:01 -2099.905599 17.8631 BFGS: 197 15:07:01 -2102.583786 17.1363 BFGS: 198 15:07:02 -2107.659174 15.2437 BFGS: 199 15:07:02 -2117.921137 9.6702 BFGS: 200 15:07:03 -2126.638748 10.8340 BFGS: 201 15:07:04 -2134.061847 8.1504 BFGS: 202 15:07:05 -2144.772779 6.6743 BFGS: 203 15:07:06 -2151.185904 6.6434 BFGS: 204 15:07:06 -2156.039361 5.3733 BFGS: 205 15:07:07 -2158.255345 6.3886 BFGS: 206 15:07:08 -2159.987144 5.1804 BFGS: 207 15:07:08 -2161.147839 5.4604 BFGS: 208 15:07:09 -2161.626213 5.4700 BFGS: 209 15:07:10 -2162.827957 5.2752 BFGS: 210 15:07:11 -2163.284462 4.9713 BFGS: 211 15:07:11 -2163.491079 4.8077 BFGS: 212 15:07:12 -2163.650545 4.5218 BFGS: 213 15:07:12 -2163.695627 4.5146 BFGS: 214 15:07:13 -2163.994347 4.4280 BFGS: 215 15:07:13 -2164.359371 4.3226 BFGS: 216 15:07:14 -2164.842328 4.2343 BFGS: 217 15:07:14 -2165.360859 4.1659 BFGS: 218 15:07:15 -2165.910779 4.1113 BFGS: 219 15:07:15 -2166.483244 4.0612 BFGS: 220 15:07:16 -2167.073015 4.0144 BFGS: 221 15:07:16 -2167.676418 3.9754 BFGS: 222 15:07:17 -2168.290210 3.9349 BFGS: 223 15:07:17 -2168.912399 3.8954 BFGS: 224 15:07:18 -2169.541182 3.8637 BFGS: 225 15:07:18 -2170.175158 3.9398 BFGS: 226 15:07:18 -2170.813522 4.0017 BFGS: 227 15:07:19 -2171.453753 4.0508 BFGS: 228 15:07:19 -2172.097050 4.0908 BFGS: 229 15:07:20 -2172.741654 4.1221 BFGS: 230 15:07:20 -2173.387095 4.1456 BFGS: 231 15:07:21 -2174.032687 4.1623 BFGS: 232 15:07:21 -2174.677922 4.1731 BFGS: 233 15:07:21 -2175.322318 4.1787 BFGS: 234 15:07:22 -2175.965456 4.1799 BFGS: 235 15:07:22 -2176.606960 4.1771 BFGS: 236 15:07:22 -2177.246496 4.1708 BFGS: 237 15:07:23 -2177.883767 4.1614 BFGS: 238 15:07:23 -2178.518512 4.1495 BFGS: 239 15:07:23 -2179.150501 4.1352 BFGS: 240 15:07:24 -2179.779532 4.1189 BFGS: 241 15:07:24 -2180.405428 4.1008 BFGS: 242 15:07:25 -2181.028039 4.0813 BFGS: 243 15:07:25 -2181.647232 4.0604 BFGS: 244 15:07:25 -2182.262896 4.0384 BFGS: 245 15:07:26 -2182.875429 4.0154 BFGS: 246 15:07:26 -2183.484240 3.9930 BFGS: 247 15:07:27 -2184.089169 3.9686 BFGS: 248 15:07:27 -2184.690525 3.9439 BFGS: 249 15:07:28 -2185.288092 3.9169 BFGS: 250 15:07:29 -2185.881726 3.8923 BFGS: 251 15:07:30 -2186.471500 3.8671 BFGS: 252 15:07:30 -2187.057418 3.8415 BFGS: 253 15:07:31 -2187.639477 3.8156 BFGS: 254 15:07:31 -2188.217808 3.7896 BFGS: 255 15:07:32 -2188.792118 3.7648 BFGS: 256 15:07:32 -2189.362652 3.7379 BFGS: 257 15:07:33 -2189.929522 3.7119 BFGS: 258 15:07:33 -2190.492622 3.6859 BFGS: 259 15:07:34 -2191.051973 3.6601 BFGS: 260 15:07:34 -2191.607595 3.6344 BFGS: 261 15:07:34 -2192.159516 3.6088 BFGS: 262 15:07:35 -2192.707771 3.5834 BFGS: 263 15:07:36 -2193.252398 3.5582 BFGS: 264 15:07:37 -2193.793440 3.5332 BFGS: 265 15:07:37 -2194.330941 3.5085 BFGS: 266 15:07:38 -2194.864950 3.4840 BFGS: 267 15:07:38 -2195.395519 3.4599 BFGS: 268 15:07:39 -2195.923207 3.4361 BFGS: 269 15:07:39 -2196.446671 3.4123 BFGS: 270 15:07:40 -2196.967275 3.3893 BFGS: 271 15:07:41 -2197.484836 3.3669 BFGS: 272 15:07:42 -2197.999414 3.3407 BFGS: 273 15:07:42 -2198.510730 3.3228 BFGS: 274 15:07:43 -2199.019224 3.3027 BFGS: 275 15:07:44 -2199.525788 3.2898 BFGS: 276 15:07:44 -2200.029083 3.2683 BFGS: 277 15:07:45 -2200.530043 3.2475 BFGS: 278 15:07:45 -2201.028330 3.2283 BFGS: 279 15:07:46 -2201.524088 3.2095 BFGS: 280 15:07:46 -2202.017324 3.1913 BFGS: 281 15:07:47 -2202.508127 3.1736 BFGS: 282 15:07:47 -2202.996557 3.1564 BFGS: 283 15:07:47 -2203.482693 3.1396 BFGS: 284 15:07:48 -2203.966609 3.1233 BFGS: 285 15:07:48 -2204.448385 3.1075 BFGS: 286 15:07:49 -2204.928099 3.0922 BFGS: 287 15:07:49 -2205.405834 3.0774 BFGS: 288 15:07:49 -2205.882177 3.0662 BFGS: 289 15:07:50 -2206.356491 3.0498 BFGS: 290 15:07:51 -2206.829252 3.0376 BFGS: 291 15:07:52 -2207.300272 3.0251 BFGS: 292 15:07:52 -2207.769799 3.0133 BFGS: 293 15:07:53 -2208.237853 3.0020 BFGS: 294 15:07:53 -2208.704619 2.9912 BFGS: 295 15:07:54 -2209.170115 2.9825 BFGS: 296 15:07:54 -2209.635088 2.9671 BFGS: 297 15:07:55 -2210.098655 2.9622 BFGS: 298 15:07:55 -2210.561060 2.9536 BFGS: 299 15:07:56 -2211.022769 2.9464 BFGS: 300 15:07:56 -2211.483618 2.9395 BFGS: 301 15:07:57 -2211.943797 2.9331 BFGS: 302 15:07:58 -2212.403338 2.9272 BFGS: 303 15:07:58 -2212.862686 2.9218 BFGS: 304 15:07:59 -2213.322398 2.9182 BFGS: 305 15:07:59 -2213.781266 2.9136 BFGS: 306 15:08:00 -2214.239949 2.9102 BFGS: 307 15:08:01 -2214.698356 2.9080 BFGS: 308 15:08:02 -2215.158225 2.9034 BFGS: 309 15:08:02 -2215.617172 2.9037 BFGS: 310 15:08:03 -2216.077965 2.8995 BFGS: 311 15:08:03 -2216.537775 2.8999 BFGS: 312 15:08:04 -2216.999585 2.8949 BFGS: 313 15:08:04 -2217.460262 2.8980 BFGS: 314 15:08:05 -2217.924387 2.8896 BFGS: 315 15:08:06 -2218.384734 2.9025 BFGS: 316 15:08:06 -2218.863693 2.8098 BFGS: 317 15:08:07 -2219.335678 2.8090 BFGS: 318 15:08:08 -2219.804911 2.7960 BFGS: 319 15:08:08 -2220.281496 2.7999 BFGS: 320 15:08:09 -2220.759108 2.8071 BFGS: 321 15:08:10 -2221.235700 2.8113 BFGS: 322 15:08:10 -2221.712294 2.8117 BFGS: 323 15:08:11 -2222.189768 2.8087 BFGS: 324 15:08:11 -2222.668582 2.8037 BFGS: 325 15:08:11 -2223.148986 2.7973 BFGS: 326 15:08:12 -2223.631144 2.7901 BFGS: 327 15:08:13 -2224.115348 2.7847 BFGS: 328 15:08:13 -2224.602765 2.7739 BFGS: 329 15:08:13 -2225.091923 2.7646 BFGS: 330 15:08:14 -2225.583282 2.7550 BFGS: 331 15:08:14 -2226.077064 2.7439 BFGS: 332 15:08:15 -2226.573114 2.7337 BFGS: 333 15:08:15 -2227.071449 2.7233 BFGS: 334 15:08:16 -2227.572181 2.7128 BFGS: 335 15:08:16 -2228.075383 2.7019 BFGS: 336 15:08:17 -2228.581118 2.7140 BFGS: 337 15:08:17 -2229.089442 2.7313 BFGS: 338 15:08:18 -2229.600413 2.7490 BFGS: 339 15:08:18 -2230.114083 2.7673 BFGS: 340 15:08:18 -2230.630502 2.7859 BFGS: 341 15:08:19 -2231.149719 2.8051 BFGS: 342 15:08:19 -2231.671782 2.8246 BFGS: 343 15:08:20 -2232.196734 2.8446 BFGS: 344 15:08:20 -2232.724619 2.8650 BFGS: 345 15:08:21 -2233.255480 2.8859 BFGS: 346 15:08:21 -2233.789357 2.9071 BFGS: 347 15:08:22 -2234.326428 2.9324 BFGS: 348 15:08:22 -2234.867132 2.9540 BFGS: 349 15:08:23 -2235.410799 2.9762 BFGS: 350 15:08:23 -2235.957675 2.9990 BFGS: 351 15:08:23 -2236.507736 3.0220 BFGS: 352 15:08:24 -2237.061030 3.0454 BFGS: 353 15:08:24 -2237.617584 3.0691 BFGS: 354 15:08:24 -2238.177433 3.0931 BFGS: 355 15:08:25 -2238.740608 3.1173 BFGS: 356 15:08:25 -2239.307143 3.1419 BFGS: 357 15:08:26 -2239.877068 3.1668 BFGS: 358 15:08:26 -2240.450414 3.1919 BFGS: 359 15:08:26 -2241.027211 3.2173 BFGS: 360 15:08:27 -2241.607487 3.2429 BFGS: 361 15:08:27 -2242.191270 3.2688 BFGS: 362 15:08:28 -2242.778921 3.2973 BFGS: 363 15:08:28 -2243.370353 3.3237 BFGS: 364 15:08:28 -2243.965298 3.3503 BFGS: 365 15:08:29 -2244.563838 3.3771 BFGS: 366 15:08:29 -2245.166006 3.4041 BFGS: 367 15:08:29 -2245.771830 3.4313 BFGS: 368 15:08:30 -2246.381338 3.4587 BFGS: 369 15:08:30 -2246.994554 3.4862 BFGS: 370 15:08:31 -2247.611505 3.5140 BFGS: 371 15:08:31 -2248.232215 3.5419 BFGS: 372 15:08:31 -2248.856707 3.5700 BFGS: 373 15:08:32 -2249.485006 3.5982 BFGS: 374 15:08:32 -2250.117134 3.6266 BFGS: 375 15:08:33 -2250.753113 3.6551 BFGS: 376 15:08:33 -2251.392967 3.6838 BFGS: 377 15:08:34 -2252.036716 3.7127 BFGS: 378 15:08:34 -2252.684382 3.7416 BFGS: 379 15:08:34 -2253.335986 3.7707 BFGS: 380 15:08:35 -2253.991549 3.7999 BFGS: 381 15:08:35 -2254.651091 3.8292 BFGS: 382 15:08:36 -2255.314633 3.8587 BFGS: 383 15:08:36 -2255.982193 3.8882 BFGS: 384 15:08:37 -2256.654138 3.9191 BFGS: 385 15:08:38 -2257.330924 3.9523 BFGS: 386 15:08:38 -2258.011797 3.9828 BFGS: 387 15:08:39 -2258.696754 4.0130 BFGS: 388 15:08:40 -2259.385758 4.0432 BFGS: 389 15:08:40 -2260.078853 4.0735 BFGS: 390 15:08:41 -2260.776074 4.1038 BFGS: 391 15:08:42 -2261.477443 4.1342 BFGS: 392 15:08:42 -2262.182985 4.1647 BFGS: 393 15:08:42 -2262.893510 4.1991 BFGS: 394 15:08:43 -2263.609055 4.2322 BFGS: 395 15:08:43 -2264.328459 4.2630 BFGS: 396 15:08:44 -2265.052036 4.2937 BFGS: 397 15:08:44 -2265.780066 4.3270 BFGS: 398 15:08:44 -2266.512201 4.3577 BFGS: 399 15:08:45 -2267.248924 4.3888 BFGS: 400 15:08:45 -2267.989943 4.4199 BFGS: 401 15:08:46 -2268.735291 4.4511 BFGS: 402 15:08:46 -2269.485450 4.4924 BFGS: 403 15:08:47 -2270.239378 4.5190 BFGS: 404 15:08:47 -2270.998976 4.5510 BFGS: 405 15:08:47 -2271.762671 4.5822 BFGS: 406 15:08:48 -2272.530889 4.6139 BFGS: 407 15:08:48 -2273.303456 4.6454 BFGS: 408 15:08:48 -2274.080483 4.6772 BFGS: 409 15:08:49 -2274.861942 4.7089 BFGS: 410 15:08:49 -2275.647872 4.7407 BFGS: 411 15:08:50 -2276.438286 4.7756 BFGS: 412 15:08:50 -2277.234077 4.8080 BFGS: 413 15:08:50 -2278.034336 4.8404 BFGS: 414 15:08:51 -2278.838986 4.8725 BFGS: 415 15:08:51 -2279.648228 4.9047 BFGS: 416 15:08:52 -2280.462170 4.9381 BFGS: 417 15:08:52 -2281.280835 4.9723 BFGS: 418 15:08:52 -2282.104263 5.0047 BFGS: 419 15:08:53 -2282.932328 5.0371 BFGS: 420 15:08:53 -2283.765055 5.0744 BFGS: 421 15:08:53 -2284.603043 5.1068 BFGS: 422 15:08:54 -2285.445683 5.1393 BFGS: 423 15:08:54 -2286.292971 5.1719 BFGS: 424 15:08:55 -2287.144948 5.2045 BFGS: 425 15:08:55 -2288.001612 5.2372 BFGS: 426 15:08:55 -2288.862982 5.2699 BFGS: 427 15:08:56 -2289.729158 5.3051 BFGS: 428 15:08:56 -2290.600015 5.3373 BFGS: 429 15:08:57 -2291.475934 5.3714 BFGS: 430 15:08:57 -2292.356322 5.4038 BFGS: 431 15:08:57 -2293.241721 5.4368 BFGS: 432 15:08:58 -2294.131886 5.4698 BFGS: 433 15:08:58 -2295.026886 5.5029 BFGS: 434 15:08:58 -2295.926691 5.5361 BFGS: 435 15:08:59 -2296.831332 5.5693 BFGS: 436 15:08:59 -2297.740999 5.6056 BFGS: 437 15:09:00 -2298.657068 5.6423 BFGS: 438 15:09:00 -2299.577816 5.6764 BFGS: 439 15:09:01 -2300.503161 5.7101 BFGS: 440 15:09:01 -2301.433338 5.7437 BFGS: 441 15:09:01 -2302.368408 5.7773 BFGS: 442 15:09:02 -2303.308615 5.8141 BFGS: 443 15:09:02 -2304.254657 5.8513 BFGS: 444 15:09:02 -2305.206200 5.8889 BFGS: 445 15:09:03 -2306.161478 5.9252 BFGS: 446 15:09:03 -2307.124928 5.9633 BFGS: 447 15:09:04 -2308.093718 5.9991 BFGS: 448 15:09:04 -2309.066605 6.0332 BFGS: 449 15:09:05 -2310.044499 6.0675 BFGS: 450 15:09:05 -2311.027350 6.1017 BFGS: 451 15:09:05 -2312.015243 6.1360 BFGS: 452 15:09:05 -2313.008169 6.1702 BFGS: 453 15:09:06 -2314.006158 6.2046 BFGS: 454 15:09:06 -2315.009214 6.2389 BFGS: 455 15:09:07 -2316.017355 6.2734 BFGS: 456 15:09:07 -2317.030592 6.3078 BFGS: 457 15:09:08 -2318.048938 6.3424 BFGS: 458 15:09:08 -2319.072406 6.3770 BFGS: 459 15:09:09 -2320.101006 6.4116 BFGS: 460 15:09:09 -2321.134752 6.4463 BFGS: 461 15:09:09 -2322.173656 6.4810 BFGS: 462 15:09:10 -2323.218044 6.5198 BFGS: 463 15:09:10 -2324.267627 6.5539 BFGS: 464 15:09:11 -2325.322393 6.5884 BFGS: 465 15:09:11 -2326.382557 6.6236 BFGS: 466 15:09:11 -2327.448028 6.6624 BFGS: 467 15:09:12 -2328.521120 6.7047 BFGS: 468 15:09:13 -2329.596854 6.7367 BFGS: 469 15:09:13 -2330.679377 6.7726 BFGS: 470 15:09:13 -2331.766723 6.8073 BFGS: 471 15:09:14 -2332.859619 6.8428 BFGS: 472 15:09:14 -2333.957671 6.8780 BFGS: 473 15:09:15 -2335.061101 6.9134 BFGS: 474 15:09:15 -2336.169802 6.9488 BFGS: 475 15:09:15 -2337.283849 6.9844 BFGS: 476 15:09:16 -2338.403215 7.0199 BFGS: 477 15:09:17 -2339.527931 7.0555 BFGS: 478 15:09:17 -2340.657997 7.0911 BFGS: 479 15:09:18 -2341.793428 7.1268 BFGS: 480 15:09:18 -2342.934600 7.1657 BFGS: 481 15:09:19 -2344.082282 7.2032 BFGS: 482 15:09:19 -2345.234442 7.2386 BFGS: 483 15:09:19 -2346.392340 7.2749 BFGS: 484 15:09:20 -2347.555408 7.3107 BFGS: 485 15:09:20 -2348.724015 7.3468 BFGS: 486 15:09:21 -2349.898295 7.3859 BFGS: 487 15:09:21 -2351.077908 7.4215 BFGS: 488 15:09:22 -2352.263638 7.4609 BFGS: 489 15:09:22 -2353.455377 7.4981 BFGS: 490 15:09:22 -2354.652293 7.5374 BFGS: 491 15:09:23 -2355.855413 7.5741 BFGS: 492 15:09:23 -2357.063679 7.6102 BFGS: 493 15:09:24 -2358.277914 7.6499 BFGS: 494 15:09:24 -2359.497874 7.6866 BFGS: 495 15:09:25 -2360.723341 7.7232 BFGS: 496 15:09:25 -2361.954323 7.7597 BFGS: 497 15:09:25 -2363.190854 7.7962 BFGS: 498 15:09:26 -2364.433728 7.8359 BFGS: 499 15:09:26 -2365.683189 7.8748 BFGS: 500 15:09:27 -2366.937068 7.9111 BFGS: 501 15:09:27 -2368.196804 7.9481 BFGS: 502 15:09:27 -2369.461942 7.9848 BFGS: 503 15:09:28 -2370.732766 8.0216 BFGS: 504 15:09:28 -2372.009625 8.0616 BFGS: 505 15:09:29 -2373.294672 8.1058 BFGS: 506 15:09:29 -2374.583548 8.1423 BFGS: 507 15:09:29 -2375.878537 8.1825 BFGS: 508 15:09:30 -2377.179712 8.2212 BFGS: 509 15:09:30 -2378.487045 8.2589 BFGS: 510 15:09:31 -2379.799894 8.2990 BFGS: 511 15:09:31 -2381.119606 8.3376 BFGS: 512 15:09:32 -2382.444539 8.3774 BFGS: 513 15:09:32 -2383.776547 8.4168 BFGS: 514 15:09:32 -2385.113133 8.4534 BFGS: 515 15:09:33 -2386.455855 8.4912 BFGS: 516 15:09:33 -2387.804000 8.5283 BFGS: 517 15:09:34 -2389.158019 8.5658 BFGS: 518 15:09:34 -2390.517674 8.6031 BFGS: 519 15:09:34 -2391.883453 8.6438 BFGS: 520 15:09:35 -2393.255539 8.6860 BFGS: 521 15:09:35 -2394.633540 8.7231 BFGS: 522 15:09:36 -2396.017614 8.7648 BFGS: 523 15:09:36 -2397.407165 8.8014 BFGS: 524 15:09:37 -2398.803624 8.8400 BFGS: 525 15:09:37 -2400.205222 8.8771 BFGS: 526 15:09:37 -2401.613214 8.9183 BFGS: 527 15:09:38 -2403.025981 8.9539 BFGS: 528 15:09:38 -2404.446090 8.9928 BFGS: 529 15:09:38 -2405.871327 9.0300 BFGS: 530 15:09:38 -2407.302825 9.0682 BFGS: 531 15:09:39 -2408.740320 9.1084 BFGS: 532 15:09:39 -2410.184232 9.1471 BFGS: 533 15:09:39 -2411.633336 9.1846 BFGS: 534 15:09:39 -2413.088624 9.2228 BFGS: 535 15:09:39 -2414.549626 9.2606 BFGS: 536 15:09:39 -2416.016638 9.2987 BFGS: 537 15:09:40 -2417.489504 9.3368 BFGS: 538 15:09:40 -2418.968334 9.3749 BFGS: 539 15:09:40 -2420.453081 9.4130 BFGS: 540 15:09:40 -2421.943793 9.4513 BFGS: 541 15:09:40 -2423.440462 9.4895 BFGS: 542 15:09:40 -2424.943113 9.5278 BFGS: 543 15:09:41 -2426.452196 9.5693 BFGS: 544 15:09:41 -2427.967885 9.6085 BFGS: 545 15:09:41 -2429.489126 9.6468 BFGS: 546 15:09:41 -2431.016615 9.6856 BFGS: 547 15:09:41 -2432.550023 9.7241 BFGS: 548 15:09:41 -2434.089569 9.7628 BFGS: 549 15:09:42 -2435.635149 9.8015 BFGS: 550 15:09:42 -2437.186854 9.8402 BFGS: 551 15:09:42 -2438.744658 9.8790 BFGS: 552 15:09:42 -2440.308605 9.9179 BFGS: 553 15:09:42 -2441.878698 9.9568 BFGS: 554 15:09:42 -2443.455078 9.9969 BFGS: 555 15:09:43 -2445.039775 10.0440 BFGS: 556 15:09:43 -2446.630057 10.0865 BFGS: 557 15:09:43 -2448.227258 10.1267 BFGS: 558 15:09:43 -2449.830446 10.1661 BFGS: 559 15:09:43 -2451.439914 10.2056 BFGS: 560 15:09:43 -2453.055700 10.2451 BFGS: 561 15:09:43 -2454.677822 10.2847 BFGS: 562 15:09:44 -2456.306508 10.3276 BFGS: 563 15:09:44 -2457.943463 10.3706 BFGS: 564 15:09:44 -2459.585407 10.4098 BFGS: 565 15:09:44 -2461.234713 10.4508 BFGS: 566 15:09:45 -2462.889955 10.4930 BFGS: 567 15:09:45 -2464.552774 10.5343 BFGS: 568 15:09:46 -2466.221333 10.5741 BFGS: 569 15:09:46 -2467.896867 10.6149 BFGS: 570 15:09:47 -2469.578694 10.6553 BFGS: 571 15:09:47 -2471.267301 10.6961 BFGS: 572 15:09:47 -2472.962833 10.7400 BFGS: 573 15:09:48 -2474.665423 10.7813 BFGS: 574 15:09:48 -2476.374080 10.8215 BFGS: 575 15:09:49 -2478.090549 10.8659 BFGS: 576 15:09:49 -2479.814589 10.9088 BFGS: 577 15:09:49 -2481.544134 10.9492 BFGS: 578 15:09:50 -2483.281243 10.9911 BFGS: 579 15:09:50 -2485.024753 11.0322 BFGS: 580 15:09:51 -2486.775496 11.0741 BFGS: 581 15:09:51 -2488.532991 11.1157 BFGS: 582 15:09:52 -2490.297614 11.1577 BFGS: 583 15:09:52 -2492.069376 11.2038 BFGS: 584 15:09:52 -2493.848435 11.2458 BFGS: 585 15:09:53 -2495.634414 11.2875 BFGS: 586 15:09:53 -2497.428007 11.3301 BFGS: 587 15:09:54 -2499.228526 11.3724 BFGS: 588 15:09:54 -2501.036470 11.4152 BFGS: 589 15:09:55 -2502.851561 11.4578 BFGS: 590 15:09:55 -2504.674049 11.5007 BFGS: 591 15:09:56 -2506.503904 11.5477 BFGS: 592 15:09:56 -2508.341763 11.5904 BFGS: 593 15:09:57 -2510.187206 11.6336 BFGS: 594 15:09:57 -2512.040087 11.6768 BFGS: 595 15:09:58 -2513.900500 11.7201 BFGS: 596 15:09:58 -2515.768433 11.7633 BFGS: 597 15:09:59 -2517.643958 11.8065 BFGS: 598 15:09:59 -2519.527085 11.8497 BFGS: 599 15:10:00 -2521.417867 11.8929 BFGS: 600 15:10:00 -2523.317053 11.9434 BFGS: 601 15:10:01 -2525.225020 11.9871 BFGS: 602 15:10:01 -2527.140778 12.0330 BFGS: 603 15:10:02 -2529.065027 12.0795 BFGS: 604 15:10:02 -2530.998048 12.1276 BFGS: 605 15:10:03 -2532.941511 12.1733 BFGS: 606 15:10:03 -2534.890368 12.2169 BFGS: 607 15:10:04 -2536.849241 12.2607 BFGS: 608 15:10:04 -2538.814343 12.3013 BFGS: 609 15:10:05 -2540.788282 12.3465 BFGS: 610 15:10:05 -2542.770843 12.3886 BFGS: 611 15:10:05 -2544.759669 12.4307 BFGS: 612 15:10:06 -2546.756451 12.4688 BFGS: 613 15:10:06 -2548.761993 12.5081 BFGS: 614 15:10:06 -2550.774223 12.5451 BFGS: 615 15:10:07 -2552.794797 12.5857 BFGS: 616 15:10:07 -2554.823074 12.6206 BFGS: 617 15:10:07 -2556.859957 12.6564 BFGS: 618 15:10:08 -2558.903997 12.6924 BFGS: 619 15:10:08 -2560.957528 12.7270 BFGS: 620 15:10:08 -2563.015688 12.7561 BFGS: 621 15:10:09 -2565.082682 12.7869 BFGS: 622 15:10:09 -2567.154450 12.8128 BFGS: 623 15:10:09 -2569.234418 12.8396 BFGS: 624 15:10:10 -2571.319039 12.8617 BFGS: 625 15:10:10 -2573.411322 12.8842 BFGS: 626 15:10:10 -2575.507938 12.9051 BFGS: 627 15:10:11 -2577.611655 12.9256 BFGS: 628 15:10:11 -2579.721205 12.9428 BFGS: 629 15:10:11 -2581.837754 12.9554 BFGS: 630 15:10:11 -2583.958504 12.9640 BFGS: 631 15:10:12 -2586.084533 12.9706 BFGS: 632 15:10:12 -2588.214462 12.9734 BFGS: 633 15:10:13 -2590.349541 12.9745 BFGS: 634 15:10:13 -2592.487934 12.9713 BFGS: 635 15:10:13 -2594.631675 12.9673 BFGS: 636 15:10:14 -2596.778014 12.9578 BFGS: 637 15:10:14 -2598.931171 12.9495 BFGS: 638 15:10:14 -2601.085671 12.9307 BFGS: 639 15:10:14 -2603.270021 12.9393 BFGS: 640 15:10:15 -2605.445384 12.9336 BFGS: 641 15:10:15 -2607.620351 12.9269 BFGS: 642 15:10:15 -2609.793583 12.9134 BFGS: 643 15:10:16 -2611.962774 12.8975 BFGS: 644 15:10:16 -2614.124942 12.8789 BFGS: 645 15:10:16 -2616.277471 12.8577 BFGS: 646 15:10:16 -2618.418049 12.8339 BFGS: 647 15:10:17 -2620.544801 12.8078 BFGS: 648 15:10:17 -2622.656371 12.7797 BFGS: 649 15:10:17 -2624.751954 12.7499 BFGS: 650 15:10:18 -2626.831255 12.7185 BFGS: 651 15:10:18 -2628.894422 12.6859 BFGS: 652 15:10:18 -2630.941939 12.6524 BFGS: 653 15:10:18 -2632.975078 12.6214 BFGS: 654 15:10:19 -2634.996933 12.5878 BFGS: 655 15:10:19 -2637.004250 12.5526 BFGS: 656 15:10:19 -2638.999011 12.5168 BFGS: 657 15:10:20 -2640.982298 12.4807 BFGS: 658 15:10:20 -2642.954987 12.4445 BFGS: 659 15:10:20 -2644.917856 12.4080 BFGS: 660 15:10:21 -2646.871593 12.3714 BFGS: 661 15:10:21 -2648.816801 12.3347 BFGS: 662 15:10:21 -2650.754172 12.3040 BFGS: 663 15:10:22 -2652.684608 12.2671 BFGS: 664 15:10:22 -2654.608346 12.2342 BFGS: 665 15:10:22 -2656.525909 12.1975 BFGS: 666 15:10:22 -2658.436726 12.1603 BFGS: 667 15:10:23 -2660.341166 12.1230 BFGS: 668 15:10:23 -2662.239394 12.0855 BFGS: 669 15:10:23 -2664.131560 12.0478 BFGS: 670 15:10:24 -2666.017776 12.0098 BFGS: 671 15:10:24 -2667.898125 11.9716 BFGS: 672 15:10:24 -2669.772669 11.9332 BFGS: 673 15:10:24 -2671.641849 11.8978 BFGS: 674 15:10:25 -2673.505574 11.8589 BFGS: 675 15:10:25 -2675.363547 11.8195 BFGS: 676 15:10:25 -2677.216057 11.7833 BFGS: 677 15:10:25 -2679.062657 11.7430 BFGS: 678 15:10:26 -2680.903870 11.7060 BFGS: 679 15:10:26 -2682.740558 11.6699 BFGS: 680 15:10:26 -2684.572946 11.6302 BFGS: 681 15:10:26 -2686.398199 11.5920 BFGS: 682 15:10:27 -2688.217472 11.5496 BFGS: 683 15:10:27 -2690.031120 11.5070 BFGS: 684 15:10:27 -2691.838739 11.4640 BFGS: 685 15:10:27 -2693.640217 11.4204 BFGS: 686 15:10:28 -2695.435488 11.3763 BFGS: 687 15:10:28 -2697.224485 11.3317 BFGS: 688 15:10:28 -2699.007139 11.2865 BFGS: 689 15:10:28 -2700.783374 11.2408 BFGS: 690 15:10:29 -2702.553114 11.1945 BFGS: 691 15:10:29 -2704.316278 11.1476 BFGS: 692 15:10:29 -2706.072781 11.1000 BFGS: 693 15:10:30 -2707.822536 11.0519 BFGS: 694 15:10:30 -2709.565454 11.0032 BFGS: 695 15:10:30 -2711.301441 10.9538 BFGS: 696 15:10:31 -2713.030401 10.9038 BFGS: 697 15:10:31 -2714.752236 10.8531 BFGS: 698 15:10:31 -2716.466846 10.8017 BFGS: 699 15:10:32 -2718.174126 10.7497 BFGS: 700 15:10:32 -2719.873970 10.6969 BFGS: 701 15:10:33 -2721.566270 10.6434 BFGS: 702 15:10:33 -2723.250913 10.5892 BFGS: 703 15:10:33 -2724.927788 10.5342 BFGS: 704 15:10:34 -2726.597001 10.4819 BFGS: 705 15:10:34 -2728.258874 10.4256 BFGS: 706 15:10:35 -2729.912513 10.3684 BFGS: 707 15:10:35 -2731.557919 10.3138 BFGS: 708 15:10:35 -2733.195823 10.2554 BFGS: 709 15:10:36 -2734.824778 10.1958 BFGS: 710 15:10:36 -2736.445205 10.1379 BFGS: 711 15:10:37 -2738.057249 10.0766 BFGS: 712 15:10:37 -2739.660174 10.0143 BFGS: 713 15:10:37 -2741.254041 9.9510 BFGS: 714 15:10:38 -2742.839232 9.8896 BFGS: 715 15:10:38 -2744.415064 9.8246 BFGS: 716 15:10:39 -2745.981532 9.7587 BFGS: 717 15:10:39 -2747.538776 9.6954 BFGS: 718 15:10:40 -2749.086380 9.6278 BFGS: 719 15:10:40 -2750.623875 9.5588 BFGS: 720 15:10:41 -2752.151366 9.4888 BFGS: 721 15:10:41 -2753.668678 9.4178 BFGS: 722 15:10:41 -2755.175656 9.3459 BFGS: 723 15:10:42 -2756.672131 9.2729 BFGS: 724 15:10:42 -2758.157937 9.1989 BFGS: 725 15:10:43 -2759.632904 9.1239 BFGS: 726 15:10:43 -2761.096862 9.0478 BFGS: 727 15:10:43 -2762.549640 8.9706 BFGS: 728 15:10:44 -2763.991062 8.8924 BFGS: 729 15:10:44 -2765.420952 8.8130 BFGS: 730 15:10:44 -2766.839130 8.7325 BFGS: 731 15:10:45 -2768.245541 8.6564 BFGS: 732 15:10:45 -2769.640947 8.5740 BFGS: 733 15:10:45 -2771.023744 8.4901 BFGS: 734 15:10:46 -2772.394193 8.4084 BFGS: 735 15:10:46 -2773.753135 8.3305 BFGS: 736 15:10:46 -2775.099551 8.2427 BFGS: 737 15:10:47 -2776.433094 8.1539 BFGS: 738 15:10:47 -2777.753385 8.0641 BFGS: 739 15:10:47 -2779.060200 7.9730 BFGS: 740 15:10:48 -2780.353751 7.8842 BFGS: 741 15:10:48 -2781.634247 7.7978 BFGS: 742 15:10:48 -2782.901217 7.7034 BFGS: 743 15:10:49 -2784.153809 7.6076 BFGS: 744 15:10:49 -2785.392143 7.5137 BFGS: 745 15:10:49 -2786.615712 7.4151 BFGS: 746 15:10:50 -2787.824377 7.3184 BFGS: 747 15:10:50 -2789.018775 7.2210 BFGS: 748 15:10:51 -2790.197481 7.1183 BFGS: 749 15:10:51 -2791.360087 7.0141 BFGS: 750 15:10:51 -2792.506474 6.9085 BFGS: 751 15:10:52 -2793.636260 6.8014 BFGS: 752 15:10:52 -2794.749314 6.6951 BFGS: 753 15:10:53 -2795.845359 6.5855 BFGS: 754 15:10:53 -2796.923854 6.4740 BFGS: 755 15:10:53 -2797.984368 6.3608 BFGS: 756 15:10:54 -2799.026616 6.2461 BFGS: 757 15:10:54 -2800.050192 6.1297 BFGS: 758 15:10:54 -2801.055346 6.0152 BFGS: 759 15:10:55 -2802.041094 5.8956 BFGS: 760 15:10:55 -2803.006992 5.7739 BFGS: 761 15:10:55 -2803.952629 5.6506 BFGS: 762 15:10:56 -2804.877594 5.5253 BFGS: 763 15:10:56 -2805.781388 5.3982 BFGS: 764 15:10:56 -2806.663595 5.2691 BFGS: 765 15:10:57 -2807.523700 5.1381 BFGS: 766 15:10:57 -2808.361256 5.0050 BFGS: 767 15:10:58 -2809.175743 4.8698 BFGS: 768 15:10:58 -2809.967417 4.7360 BFGS: 769 15:10:58 -2810.735031 4.5963 BFGS: 770 15:10:59 -2811.478439 4.4548 BFGS: 771 15:10:59 -2812.196667 4.3132 BFGS: 772 15:10:59 -2812.890061 4.1710 BFGS: 773 15:11:00 -2813.557852 4.0208 BFGS: 774 15:11:00 -2814.199879 3.8701 BFGS: 775 15:11:01 -2814.814268 3.7155 BFGS: 776 15:11:01 -2815.401515 3.5593 BFGS: 777 15:11:01 -2815.960382 3.3996 BFGS: 778 15:11:02 -2816.491119 3.2380 BFGS: 779 15:11:02 -2816.992719 3.0729 BFGS: 780 15:11:02 -2817.465422 2.9086 BFGS: 781 15:11:03 -2817.908764 2.7379 BFGS: 782 15:11:03 -2818.322702 2.5653 BFGS: 783 15:11:03 -2818.706218 2.3884 BFGS: 784 15:11:04 -2819.060355 2.2138 BFGS: 785 15:11:04 -2819.383825 2.0301 BFGS: 786 15:11:04 -2819.677552 1.8469 BFGS: 787 15:11:05 -2819.940043 1.6569 BFGS: 788 15:11:05 -2820.172854 1.4683 BFGS: 789 15:11:06 -2820.374313 1.2780 BFGS: 790 15:11:06 -2820.547337 1.0845 BFGS: 791 15:11:07 -2820.689060 0.8793 BFGS: 792 15:11:07 -2820.801961 0.6851 BFGS: 793 15:11:07 -2820.884385 0.4714 BFGS: 794 15:11:08 -2820.938236 0.2698 BFGS: 795 15:11:08 -2820.964014 0.2112 BFGS: 796 15:11:08 -2820.970843 0.2392 BFGS: 797 15:11:09 -2820.980855 0.2018 BFGS: 798 15:11:09 -2820.994703 0.1117 BFGS: 799 15:11:10 -2820.998110 0.0563 BFGS: 800 15:11:10 -2820.998461 0.0427 BFGS: 801 15:11:10 -2820.998509 0.0347 BFGS: 802 15:11:11 -2820.998560 0.0233 BFGS: 803 15:11:11 -2820.998600 0.0091 BFGS: 804 15:11:12 -2820.998613 0.0027 BFGS: 805 15:11:12 -2820.998615 0.0013 BFGS: 806 15:11:13 -2820.998615 0.0009 BFGS: 807 15:11:13 -2820.998615 0.0004 BFGS: 808 15:11:14 -2820.998615 0.0001 BFGS: 809 15:11:14 -2820.998615 0.0000 BFGS: 810 15:11:15 -2820.998615 0.0000 BFGS: 811 15:11:15 -2820.998615 0.0000 BFGS: 812 15:11:16 -2820.998615 0.0000 BFGS: 813 15:11:16 -2820.998615 0.0000 BFGS: 814 15:11:17 -2820.998615 0.0000 Minimization converged after 814 steps. Maximum force component: 7.370672381138479e-09 eV/Angstrom Maximum stress component: 1.9938432283625984e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.51797629e-01 1.51797629e-01] [7.50000000e-01 3.48202371e-01 1.51797629e-01] [7.50000000e-01 6.51797629e-01 8.48202371e-01] [2.50000000e-01 3.48202371e-01 8.48202371e-01] [1.51797629e-01 2.50000000e-01 6.51797629e-01] [1.51797629e-01 7.50000000e-01 3.48202371e-01] [8.48202371e-01 7.50000000e-01 6.51797629e-01] [8.48202371e-01 2.50000000e-01 3.48202371e-01] [6.51797629e-01 1.51797629e-01 2.50000000e-01] [3.48202371e-01 1.51797629e-01 7.50000000e-01] [6.51797629e-01 8.48202371e-01 7.50000000e-01] [3.48202371e-01 8.48202371e-01 2.50000000e-01] [2.50000000e-01 8.48202371e-01 3.48202371e-01] [7.50000000e-01 1.51797629e-01 3.48202371e-01] [7.50000000e-01 8.48202371e-01 6.51797629e-01] [2.50000000e-01 1.51797629e-01 6.51797629e-01] [3.48202371e-01 2.50000000e-01 8.48202371e-01] [3.48202371e-01 7.50000000e-01 1.51797629e-01] [6.51797629e-01 7.50000000e-01 8.48202371e-01] [6.51797629e-01 2.50000000e-01 1.51797629e-01] [8.48202371e-01 3.48202371e-01 2.50000000e-01] [1.51797629e-01 3.48202371e-01 7.50000000e-01] [8.48202371e-01 6.51797629e-01 7.50000000e-01] [1.51797629e-01 6.51797629e-01 2.50000000e-01] [2.50000000e-01 5.47539859e-01 9.52460141e-01] [7.50000000e-01 4.52460141e-01 9.52460141e-01] [7.50000000e-01 5.47539859e-01 4.75398589e-02] [2.50000000e-01 4.52460141e-01 4.75398589e-02] [9.52460141e-01 2.50000000e-01 5.47539859e-01] [9.52460141e-01 7.50000000e-01 4.52460141e-01] [4.75398589e-02 7.50000000e-01 5.47539859e-01] [4.75398589e-02 2.50000000e-01 4.52460141e-01] [5.47539859e-01 9.52460141e-01 2.50000000e-01] [4.52460141e-01 9.52460141e-01 7.50000000e-01] [5.47539859e-01 4.75398589e-02 7.50000000e-01] [4.52460141e-01 4.75398589e-02 2.50000000e-01] [2.50000000e-01 9.52460141e-01 5.47539859e-01] [7.50000000e-01 4.75398589e-02 5.47539859e-01] [7.50000000e-01 9.52460141e-01 4.52460141e-01] [2.50000000e-01 4.75398589e-02 4.52460141e-01] [5.47539859e-01 2.50000000e-01 9.52460141e-01] [5.47539859e-01 7.50000000e-01 4.75398589e-02] [4.52460141e-01 7.50000000e-01 9.52460141e-01] [4.52460141e-01 2.50000000e-01 4.75398589e-02] [9.52460141e-01 5.47539859e-01 2.50000000e-01] [4.75398589e-02 5.47539859e-01 7.50000000e-01] [9.52460141e-01 4.52460141e-01 7.50000000e-01] [4.75398589e-02 4.52460141e-01 2.50000000e-01] [3.44214412e-01 3.44214412e-01 9.57128250e-01] [6.55785588e-01 6.55785588e-01 9.57128250e-01] [6.55785588e-01 3.44214412e-01 4.28717497e-02] [3.44214412e-01 6.55785588e-01 4.28717497e-02] [9.57128250e-01 3.44214412e-01 3.44214412e-01] [9.57128250e-01 6.55785588e-01 6.55785588e-01] [4.28717497e-02 6.55785588e-01 3.44214412e-01] [4.28717497e-02 3.44214412e-01 6.55785588e-01] [3.44214412e-01 9.57128250e-01 3.44214412e-01] [6.55785588e-01 9.57128250e-01 6.55785588e-01] [3.44214412e-01 4.28717497e-02 6.55785588e-01] [6.55785588e-01 4.28717497e-02 3.44214412e-01] [8.44214412e-01 8.44214412e-01 5.42871750e-01] [1.55785588e-01 1.55785588e-01 5.42871750e-01] [8.44214412e-01 1.55785588e-01 4.57128250e-01] [1.55785588e-01 8.44214412e-01 4.57128250e-01] [8.44214412e-01 4.57128250e-01 1.55785588e-01] [1.55785588e-01 4.57128250e-01 8.44214412e-01] [1.55785588e-01 5.42871750e-01 1.55785588e-01] [8.44214412e-01 5.42871750e-01 8.44214412e-01] [4.57128250e-01 8.44214412e-01 1.55785588e-01] [4.57128250e-01 1.55785588e-01 8.44214412e-01] [5.42871750e-01 8.44214412e-01 8.44214412e-01] [5.42871750e-01 1.55785588e-01 1.55785588e-01] [5.61497571e-02 5.61497571e-02 5.40414833e-01] [9.43850243e-01 9.43850243e-01 5.40414833e-01] [9.43850243e-01 5.61497571e-02 4.59585167e-01] [5.61497571e-02 9.43850243e-01 4.59585167e-01] [5.40414833e-01 5.61497571e-02 5.61497571e-02] [5.40414833e-01 9.43850243e-01 9.43850243e-01] [4.59585167e-01 9.43850243e-01 5.61497571e-02] [4.59585167e-01 5.61497571e-02 9.43850243e-01] [5.61497571e-02 5.40414833e-01 5.61497571e-02] [9.43850243e-01 5.40414833e-01 9.43850243e-01] [5.61497571e-02 4.59585167e-01 9.43850243e-01] [9.43850243e-01 4.59585167e-01 5.61497571e-02] [5.56149757e-01 5.56149757e-01 9.59585167e-01] [4.43850243e-01 4.43850243e-01 9.59585167e-01] [5.56149757e-01 4.43850243e-01 4.04148327e-02] [4.43850243e-01 5.56149757e-01 4.04148327e-02] [5.56149757e-01 4.04148327e-02 4.43850243e-01] [4.43850243e-01 4.04148327e-02 5.56149757e-01] [4.43850243e-01 9.59585167e-01 4.43850243e-01] [5.56149757e-01 9.59585167e-01 5.56149757e-01] [4.04148327e-02 5.56149757e-01 4.43850243e-01] [4.04148327e-02 4.43850243e-01 5.56149757e-01] [9.59585167e-01 5.56149757e-01 5.56149757e-01] [9.59585167e-01 4.43850243e-01 4.43850243e-01] [4.99011852e-01 8.11483091e-01 3.44400367e-01] [5.00988148e-01 1.88516909e-01 3.44400367e-01] [5.00988148e-01 8.11483091e-01 6.55599633e-01] [4.99011852e-01 1.88516909e-01 6.55599633e-01] [3.44400367e-01 4.99011852e-01 8.11483091e-01] [3.44400367e-01 5.00988148e-01 1.88516909e-01] [6.55599633e-01 5.00988148e-01 8.11483091e-01] [6.55599633e-01 4.99011852e-01 1.88516909e-01] [8.11483091e-01 3.44400367e-01 4.99011852e-01] [1.88516909e-01 3.44400367e-01 5.00988148e-01] [8.11483091e-01 6.55599633e-01 5.00988148e-01] [1.88516909e-01 6.55599633e-01 4.99011852e-01] [3.11483091e-01 9.99011852e-01 1.55599633e-01] [6.88516909e-01 9.88148379e-04 1.55599633e-01] [3.11483091e-01 9.88148379e-04 8.44400367e-01] [6.88516909e-01 9.99011852e-01 8.44400367e-01] [9.99011852e-01 8.44400367e-01 6.88516909e-01] [9.88148379e-04 8.44400367e-01 3.11483091e-01] [9.88148379e-04 1.55599633e-01 6.88516909e-01] [9.99011852e-01 1.55599633e-01 3.11483091e-01] [8.44400367e-01 3.11483091e-01 9.88148379e-04] [8.44400367e-01 6.88516909e-01 9.99011852e-01] [1.55599633e-01 3.11483091e-01 9.99011852e-01] [1.55599633e-01 6.88516909e-01 9.88148379e-04] [9.88148379e-04 6.88516909e-01 1.55599633e-01] [9.99011852e-01 3.11483091e-01 1.55599633e-01] [9.99011852e-01 6.88516909e-01 8.44400367e-01] [9.88148379e-04 3.11483091e-01 8.44400367e-01] [1.55599633e-01 9.88148379e-04 6.88516909e-01] [1.55599633e-01 9.99011852e-01 3.11483091e-01] [8.44400367e-01 9.99011852e-01 6.88516909e-01] [8.44400367e-01 9.88148379e-04 3.11483091e-01] [6.88516909e-01 1.55599633e-01 9.88148379e-04] [3.11483091e-01 1.55599633e-01 9.99011852e-01] [6.88516909e-01 8.44400367e-01 9.99011852e-01] [3.11483091e-01 8.44400367e-01 9.88148379e-04] [1.88516909e-01 5.00988148e-01 3.44400367e-01] [8.11483091e-01 4.99011852e-01 3.44400367e-01] [1.88516909e-01 4.99011852e-01 6.55599633e-01] [8.11483091e-01 5.00988148e-01 6.55599633e-01] [5.00988148e-01 6.55599633e-01 8.11483091e-01] [4.99011852e-01 6.55599633e-01 1.88516909e-01] [4.99011852e-01 3.44400367e-01 8.11483091e-01] [5.00988148e-01 3.44400367e-01 1.88516909e-01] [6.55599633e-01 1.88516909e-01 4.99011852e-01] [6.55599633e-01 8.11483091e-01 5.00988148e-01] [3.44400367e-01 1.88516909e-01 5.00988148e-01] [3.44400367e-01 8.11483091e-01 4.99011852e-01]] cellpar = Cell([[9.26275118256442, 4.690966906000428e-33, -2.230225115198069e-32], [1.9427665498463496e-32, 9.26275118256442, -1.4990191443636981e-18], [2.2239142917895643e-32, -1.4990191443637455e-18, 9.26275118256442]]) forces = [[-1.94853928e-29 7.37067238e-09 7.37067238e-09] [-3.89707855e-29 -7.37067238e-09 7.37067238e-09] [-3.89707855e-29 7.37067238e-09 -7.37067238e-09] [-1.94853928e-29 -7.37067238e-09 -7.37067238e-09] [ 7.37067238e-09 -1.16359020e-27 7.37067238e-09] [ 7.37067238e-09 1.27075986e-27 -7.37067238e-09] [-7.37067238e-09 -1.23178907e-27 7.37067238e-09] [-7.37067238e-09 1.17333290e-27 -7.37067238e-09] [ 7.37067238e-09 7.37067238e-09 -1.15384750e-27] [-7.37067238e-09 7.37067238e-09 -1.25127447e-27] [ 7.37067238e-09 -7.37067238e-09 1.14410481e-27] [-7.37067238e-09 -7.37067238e-09 1.17333290e-27] [-3.31556346e-41 -7.37067238e-09 -7.37067238e-09] [ 7.79415710e-29 7.37067238e-09 -7.37067238e-09] [ 7.79415710e-29 -7.37067238e-09 7.37067238e-09] [ 3.89707855e-29 7.37067238e-09 7.37067238e-09] [-7.37067238e-09 1.17333290e-27 -7.37067238e-09] [-7.37067238e-09 -1.25127447e-27 7.37067238e-09] [ 7.37067238e-09 1.15384750e-27 -7.37067238e-09] [ 7.37067238e-09 -1.21230368e-27 7.37067238e-09] [-7.37067238e-09 -7.37067238e-09 1.15384750e-27] [ 7.37067238e-09 -7.37067238e-09 1.23178907e-27] [-7.37067238e-09 7.37067238e-09 -1.23178907e-27] [ 7.37067238e-09 7.37067238e-09 -1.11487672e-27] [ 9.74269638e-30 -5.67769425e-09 5.67769425e-09] [ 7.79415710e-29 5.67769425e-09 5.67769425e-09] [ 6.15007709e-29 -5.67769425e-09 -5.67769425e-09] [-3.89707855e-29 5.67769425e-09 -5.67769425e-09] [ 5.67769425e-09 8.60382318e-28 -5.67769425e-09] [ 5.67769425e-09 -8.79867711e-28 5.67769425e-09] [-5.67769425e-09 9.57809282e-28 -5.67769425e-09] [-5.67769425e-09 -9.38323889e-28 5.67769425e-09] [-5.67769425e-09 5.67769425e-09 -9.18838497e-28] [ 5.67769425e-09 5.67769425e-09 -8.50639622e-28] [-5.67769425e-09 -5.67769425e-09 9.57809282e-28] [ 5.67769425e-09 -5.67769425e-09 9.09095800e-28] [ 3.89707855e-29 5.67769425e-09 -5.67769425e-09] [-7.79415710e-29 -5.67769425e-09 -5.67769425e-09] [-3.40994373e-29 5.67769425e-09 5.67769425e-09] [ 2.92280891e-29 -5.67769425e-09 5.67769425e-09] [-5.67769425e-09 -9.18838497e-28 5.67769425e-09] [-5.67769425e-09 9.18838497e-28 -5.67769425e-09] [ 5.67769425e-09 -9.57809282e-28 5.67769425e-09] [ 5.67769425e-09 9.16402823e-28 -5.67769425e-09] [ 5.67769425e-09 -5.67769425e-09 8.60382318e-28] [-5.67769425e-09 -5.67769425e-09 8.26282881e-28] [ 5.67769425e-09 5.67769425e-09 -9.18838497e-28] [-5.67769425e-09 5.67769425e-09 -9.18838497e-28] [-7.73589058e-10 -7.73589058e-10 -3.80591845e-09] [ 7.73589058e-10 7.73589058e-10 -3.80591845e-09] [ 7.73589058e-10 -7.73589058e-10 3.80591845e-09] [-7.73589058e-10 7.73589058e-10 3.80591845e-09] [-3.80591845e-09 -7.73589058e-10 -7.73589058e-10] [-3.80591845e-09 7.73589058e-10 7.73589058e-10] [ 3.80591845e-09 7.73589058e-10 -7.73589058e-10] [ 3.80591845e-09 -7.73589058e-10 7.73589058e-10] [-7.73589058e-10 -3.80591845e-09 -7.73589058e-10] [ 7.73589058e-10 -3.80591845e-09 7.73589058e-10] [-7.73589058e-10 3.80591845e-09 7.73589058e-10] [ 7.73589058e-10 3.80591845e-09 -7.73589058e-10] [-7.73589058e-10 -7.73589058e-10 3.80591845e-09] [ 7.73589058e-10 7.73589058e-10 3.80591845e-09] [-7.73589058e-10 7.73589058e-10 -3.80591845e-09] [ 7.73589058e-10 -7.73589058e-10 -3.80591845e-09] [-7.73589058e-10 -3.80591845e-09 7.73589058e-10] [ 7.73589058e-10 -3.80591845e-09 -7.73589058e-10] [ 7.73589058e-10 3.80591845e-09 7.73589058e-10] [-7.73589058e-10 3.80591845e-09 -7.73589058e-10] [-3.80591845e-09 -7.73589058e-10 7.73589058e-10] [-3.80591845e-09 7.73589058e-10 -7.73589058e-10] [ 3.80591845e-09 -7.73589058e-10 -7.73589058e-10] [ 3.80591845e-09 7.73589058e-10 7.73589058e-10] [ 3.41548071e-09 3.41548071e-09 5.04272825e-09] [-3.41548071e-09 -3.41548071e-09 5.04272825e-09] [-3.41548071e-09 3.41548071e-09 -5.04272825e-09] [ 3.41548071e-09 -3.41548071e-09 -5.04272825e-09] [ 5.04272825e-09 3.41548071e-09 3.41548071e-09] [ 5.04272825e-09 -3.41548071e-09 -3.41548071e-09] [-5.04272825e-09 -3.41548071e-09 3.41548071e-09] [-5.04272825e-09 3.41548071e-09 -3.41548071e-09] [ 3.41548071e-09 5.04272825e-09 3.41548071e-09] [-3.41548071e-09 5.04272825e-09 -3.41548071e-09] [ 3.41548071e-09 -5.04272825e-09 -3.41548071e-09] [-3.41548071e-09 -5.04272825e-09 3.41548071e-09] [ 3.41548071e-09 3.41548071e-09 -5.04272825e-09] [-3.41548071e-09 -3.41548071e-09 -5.04272825e-09] [ 3.41548071e-09 -3.41548071e-09 5.04272825e-09] [-3.41548071e-09 3.41548071e-09 5.04272825e-09] [ 3.41548071e-09 5.04272825e-09 -3.41548071e-09] [-3.41548071e-09 5.04272825e-09 3.41548071e-09] [-3.41548071e-09 -5.04272825e-09 -3.41548071e-09] [ 3.41548071e-09 -5.04272825e-09 3.41548071e-09] [ 5.04272825e-09 3.41548071e-09 -3.41548071e-09] [ 5.04272825e-09 -3.41548071e-09 3.41548071e-09] [-5.04272825e-09 3.41548071e-09 3.41548071e-09] [-5.04272825e-09 -3.41548071e-09 -3.41548071e-09] [ 3.26192138e-09 5.12183665e-10 9.08526156e-10] [-3.26192138e-09 -5.12183665e-10 9.08526156e-10] [-3.26192138e-09 5.12183665e-10 -9.08526156e-10] [ 3.26192138e-09 -5.12183665e-10 -9.08526156e-10] [ 9.08526156e-10 3.26192138e-09 5.12183665e-10] [ 9.08526156e-10 -3.26192138e-09 -5.12183665e-10] [-9.08526156e-10 -3.26192138e-09 5.12183665e-10] [-9.08526156e-10 3.26192138e-09 -5.12183665e-10] [ 5.12183665e-10 9.08526156e-10 3.26192138e-09] [-5.12183665e-10 9.08526156e-10 -3.26192138e-09] [ 5.12183665e-10 -9.08526156e-10 -3.26192138e-09] [-5.12183665e-10 -9.08526156e-10 3.26192138e-09] [ 5.12183665e-10 3.26192138e-09 -9.08526156e-10] [-5.12183665e-10 -3.26192138e-09 -9.08526156e-10] [ 5.12183665e-10 -3.26192138e-09 9.08526156e-10] [-5.12183665e-10 3.26192138e-09 9.08526156e-10] [ 3.26192138e-09 9.08526156e-10 -5.12183665e-10] [-3.26192138e-09 9.08526156e-10 5.12183665e-10] [-3.26192138e-09 -9.08526156e-10 -5.12183665e-10] [ 3.26192138e-09 -9.08526156e-10 5.12183665e-10] [ 9.08526156e-10 5.12183665e-10 -3.26192138e-09] [ 9.08526156e-10 -5.12183665e-10 3.26192138e-09] [-9.08526156e-10 5.12183665e-10 3.26192138e-09] [-9.08526156e-10 -5.12183665e-10 -3.26192138e-09] [-3.26192138e-09 -5.12183665e-10 -9.08526156e-10] [ 3.26192138e-09 5.12183665e-10 -9.08526156e-10] [ 3.26192138e-09 -5.12183665e-10 9.08526156e-10] [-3.26192138e-09 5.12183665e-10 9.08526156e-10] [-9.08526156e-10 -3.26192138e-09 -5.12183665e-10] [-9.08526156e-10 3.26192138e-09 5.12183665e-10] [ 9.08526156e-10 3.26192138e-09 -5.12183665e-10] [ 9.08526156e-10 -3.26192138e-09 5.12183665e-10] [-5.12183665e-10 -9.08526156e-10 -3.26192138e-09] [ 5.12183665e-10 -9.08526156e-10 3.26192138e-09] [-5.12183665e-10 9.08526156e-10 3.26192138e-09] [ 5.12183665e-10 9.08526156e-10 -3.26192138e-09] [-5.12183665e-10 -3.26192138e-09 9.08526156e-10] [ 5.12183665e-10 3.26192138e-09 9.08526156e-10] [-5.12183665e-10 3.26192138e-09 -9.08526156e-10] [ 5.12183665e-10 -3.26192138e-09 -9.08526156e-10] [-3.26192138e-09 -9.08526156e-10 5.12183665e-10] [ 3.26192138e-09 -9.08526156e-10 -5.12183665e-10] [ 3.26192138e-09 9.08526156e-10 5.12183665e-10] [-3.26192138e-09 9.08526156e-10 -5.12183665e-10] [-9.08526156e-10 -5.12183665e-10 3.26192138e-09] [-9.08526156e-10 5.12183665e-10 -3.26192138e-09] [ 9.08526156e-10 -5.12183665e-10 -3.26192138e-09] [ 9.08526156e-10 5.12183665e-10 3.26192138e-09]] stress = [ 1.99384323e-10 1.99384323e-10 1.99384323e-10 -1.27109709e-28 9.80729324e-32 -1.47632378e-49] energy per atom = -19.590268158940322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0