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 16:05:07 -783.688966 47.190452 BFGS: 1 16:05:07 -902.879755 20.231721 BFGS: 2 16:05:07 -936.844486 19.953779 BFGS: 3 16:05:08 -971.644893 16.593578 BFGS: 4 16:05:08 -995.581967 14.411739 BFGS: 5 16:05:08 -1014.814438 12.586884 BFGS: 6 16:05:08 -1030.658134 10.933631 BFGS: 7 16:05:08 -1044.356569 9.414745 BFGS: 8 16:05:08 -1056.953941 8.013857 BFGS: 9 16:05:08 -1069.077105 6.718551 BFGS: 10 16:05:08 -1081.297952 5.544119 BFGS: 11 16:05:08 -1094.088172 5.303538 BFGS: 12 16:05:08 -1107.234117 6.036840 BFGS: 13 16:05:09 -1123.062146 6.813255 BFGS: 14 16:05:09 -1136.446314 7.280688 BFGS: 15 16:05:09 -1145.079074 7.617220 BFGS: 16 16:05:09 -1153.164644 7.986791 BFGS: 17 16:05:09 -1161.179718 10.854179 BFGS: 18 16:05:09 -1169.786996 14.870231 BFGS: 19 16:05:09 -1186.411195 9.013383 BFGS: 20 16:05:09 -1200.246299 9.225649 BFGS: 21 16:05:09 -1212.123411 9.272491 BFGS: 22 16:05:09 -1221.029475 9.184498 BFGS: 23 16:05:10 -1228.038735 9.066860 BFGS: 24 16:05:10 -1234.304994 8.964195 BFGS: 25 16:05:10 -1240.262298 8.880891 BFGS: 26 16:05:10 -1246.066052 8.810268 BFGS: 27 16:05:10 -1251.798293 8.755694 BFGS: 28 16:05:10 -1257.505698 8.705377 BFGS: 29 16:05:10 -1263.236051 8.662647 BFGS: 30 16:05:10 -1269.023436 8.741485 BFGS: 31 16:05:10 -1274.886128 8.906103 BFGS: 32 16:05:10 -1280.974408 9.068252 BFGS: 33 16:05:11 -1287.469729 9.227705 BFGS: 34 16:05:11 -1294.678080 9.389125 BFGS: 35 16:05:11 -1303.117782 9.547886 BFGS: 36 16:05:11 -1313.700313 9.700172 BFGS: 37 16:05:11 -1325.766161 9.809231 BFGS: 38 16:05:11 -1339.851467 9.861193 BFGS: 39 16:05:11 -1356.433021 10.749469 BFGS: 40 16:05:11 -1374.899886 11.391231 BFGS: 41 16:05:11 -1390.712856 9.715192 BFGS: 42 16:05:11 -1396.062540 9.948082 BFGS: 43 16:05:12 -1399.579375 10.567995 BFGS: 44 16:05:12 -1403.036442 10.844044 BFGS: 45 16:05:12 -1406.509199 11.008233 BFGS: 46 16:05:12 -1410.013897 11.131669 BFGS: 47 16:05:12 -1413.557092 11.241851 BFGS: 48 16:05:12 -1417.141272 11.346671 BFGS: 49 16:05:12 -1420.765634 11.448137 BFGS: 50 16:05:12 -1424.425765 11.546013 BFGS: 51 16:05:12 -1428.116227 11.640199 BFGS: 52 16:05:12 -1431.898567 11.715635 BFGS: 53 16:05:13 -1435.844792 11.800787 BFGS: 54 16:05:13 -1440.062927 11.864626 BFGS: 55 16:05:13 -1444.657042 11.923879 BFGS: 56 16:05:13 -1449.724278 11.945785 BFGS: 57 16:05:13 -1455.348482 11.930663 BFGS: 58 16:05:13 -1461.605054 11.851541 BFGS: 59 16:05:13 -1468.562849 11.702443 BFGS: 60 16:05:13 -1476.293131 11.464465 BFGS: 61 16:05:13 -1484.877225 11.131062 BFGS: 62 16:05:13 -1494.419191 10.690152 BFGS: 63 16:05:14 -1505.069464 10.136521 BFGS: 64 16:05:14 -1516.585204 9.483929 BFGS: 65 16:05:14 -1528.662786 8.770769 BFGS: 66 16:05:14 -1541.439882 8.090656 BFGS: 67 16:05:14 -1555.098704 9.218261 BFGS: 68 16:05:14 -1569.824944 10.483621 BFGS: 69 16:05:14 -1585.819582 11.879180 BFGS: 70 16:05:14 -1603.275006 13.421882 BFGS: 71 16:05:14 -1622.396342 15.105040 BFGS: 72 16:05:14 -1643.348075 16.894582 BFGS: 73 16:05:15 -1666.224214 18.710410 BFGS: 74 16:05:15 -1690.969660 20.386999 BFGS: 75 16:05:15 -1717.259616 21.629108 BFGS: 76 16:05:15 -1744.271043 21.919619 BFGS: 77 16:05:15 -1770.320512 20.385454 BFGS: 78 16:05:15 -1793.220967 15.572981 BFGS: 79 16:05:15 -1803.299757 10.833857 BFGS: 80 16:05:15 -1806.947168 8.563466 BFGS: 81 16:05:15 -1809.200607 7.222808 BFGS: 82 16:05:15 -1810.965613 6.680471 BFGS: 83 16:05:16 -1812.501332 6.521648 BFGS: 84 16:05:16 -1813.909915 6.380283 BFGS: 85 16:05:16 -1815.241163 6.254561 BFGS: 86 16:05:16 -1816.524892 6.136192 BFGS: 87 16:05:16 -1817.773397 6.025375 BFGS: 88 16:05:16 -1818.999669 5.921156 BFGS: 89 16:05:16 -1820.208879 5.821983 BFGS: 90 16:05:16 -1821.407232 5.727219 BFGS: 91 16:05:16 -1822.597485 5.635926 BFGS: 92 16:05:16 -1823.783188 5.550356 BFGS: 93 16:05:17 -1824.964459 5.464530 BFGS: 94 16:05:17 -1826.146200 5.380596 BFGS: 95 16:05:17 -1827.329228 5.298359 BFGS: 96 16:05:17 -1828.514887 5.217413 BFGS: 97 16:05:17 -1829.704898 5.137531 BFGS: 98 16:05:17 -1830.900734 5.058432 BFGS: 99 16:05:17 -1832.104315 4.982101 BFGS: 100 16:05:17 -1833.316948 4.904295 BFGS: 101 16:05:17 -1834.540069 4.826618 BFGS: 102 16:05:18 -1835.777154 4.749627 BFGS: 103 16:05:18 -1837.028210 4.672820 BFGS: 104 16:05:18 -1838.298278 4.599615 BFGS: 105 16:05:18 -1839.586188 4.524874 BFGS: 106 16:05:18 -1840.886756 4.450610 BFGS: 107 16:05:18 -1842.202635 4.378578 BFGS: 108 16:05:18 -1843.527546 4.308134 BFGS: 109 16:05:18 -1844.849349 4.242817 BFGS: 110 16:05:18 -1846.167171 4.180926 BFGS: 111 16:05:18 -1847.486384 4.119409 BFGS: 112 16:05:19 -1848.789741 4.216231 BFGS: 113 16:05:19 -1850.079960 4.435100 BFGS: 114 16:05:19 -1851.353266 4.656108 BFGS: 115 16:05:19 -1852.611504 4.881252 BFGS: 116 16:05:19 -1853.852660 5.104598 BFGS: 117 16:05:19 -1855.079006 5.328628 BFGS: 118 16:05:19 -1856.289863 5.549380 BFGS: 119 16:05:19 -1857.487520 5.769482 BFGS: 120 16:05:19 -1858.672010 5.986348 BFGS: 121 16:05:19 -1859.845530 6.202498 BFGS: 122 16:05:20 -1861.008613 6.416337 BFGS: 123 16:05:20 -1862.163429 6.630278 BFGS: 124 16:05:20 -1863.312401 6.846321 BFGS: 125 16:05:20 -1864.457695 7.057094 BFGS: 126 16:05:20 -1865.601023 7.274696 BFGS: 127 16:05:20 -1866.742311 7.486569 BFGS: 128 16:05:20 -1867.873807 7.695768 BFGS: 129 16:05:20 -1869.001600 7.902954 BFGS: 130 16:05:20 -1870.120254 8.090462 BFGS: 131 16:05:21 -1871.246086 8.287430 BFGS: 132 16:05:21 -1872.375668 8.499653 BFGS: 133 16:05:21 -1873.500219 8.674436 BFGS: 134 16:05:21 -1874.630820 8.825284 BFGS: 135 16:05:21 -1875.771772 8.957213 BFGS: 136 16:05:21 -1876.929314 9.068755 BFGS: 137 16:05:21 -1878.107383 9.160829 BFGS: 138 16:05:21 -1879.311252 9.233978 BFGS: 139 16:05:21 -1880.546184 9.289163 BFGS: 140 16:05:21 -1881.817087 9.327706 BFGS: 141 16:05:22 -1883.128331 9.351160 BFGS: 142 16:05:22 -1884.483654 9.361182 BFGS: 143 16:05:22 -1885.886155 9.359418 BFGS: 144 16:05:22 -1887.338351 9.347427 BFGS: 145 16:05:22 -1888.842263 9.326626 BFGS: 146 16:05:22 -1890.399537 9.298272 BFGS: 147 16:05:22 -1892.011567 9.263449 BFGS: 148 16:05:22 -1893.679620 9.223065 BFGS: 149 16:05:22 -1895.404960 9.177858 BFGS: 150 16:05:22 -1897.188969 9.128400 BFGS: 151 16:05:23 -1899.033264 9.075098 BFGS: 152 16:05:23 -1900.939809 9.018204 BFGS: 153 16:05:23 -1902.911030 8.957815 BFGS: 154 16:05:23 -1904.950066 8.893881 BFGS: 155 16:05:23 -1907.066606 8.822947 BFGS: 156 16:05:23 -1909.258543 8.750286 BFGS: 157 16:05:23 -1911.532047 8.673241 BFGS: 158 16:05:23 -1913.893742 8.591318 BFGS: 159 16:05:23 -1916.351661 8.503789 BFGS: 160 16:05:23 -1918.915437 8.409891 BFGS: 161 16:05:24 -1921.596601 8.308822 BFGS: 162 16:05:24 -1924.410102 8.199782 BFGS: 163 16:05:24 -1927.373451 8.080639 BFGS: 164 16:05:24 -1930.503352 7.952770 BFGS: 165 16:05:24 -1933.824038 7.815495 BFGS: 166 16:05:24 -1937.364060 7.668156 BFGS: 167 16:05:24 -1941.159157 7.763910 BFGS: 168 16:05:24 -1945.253442 8.186553 BFGS: 169 16:05:24 -1949.690043 8.658589 BFGS: 170 16:05:25 -1954.522197 9.195713 BFGS: 171 16:05:25 -1959.814631 9.807708 BFGS: 172 16:05:25 -1965.637934 10.479611 BFGS: 173 16:05:25 -1972.053200 11.203425 BFGS: 174 16:05:25 -1979.116051 11.942919 BFGS: 175 16:05:25 -1986.840496 12.622581 BFGS: 176 16:05:25 -1995.137912 13.101035 BFGS: 177 16:05:25 -2003.674042 13.151524 BFGS: 178 16:05:25 -2011.403363 12.622546 BFGS: 179 16:05:25 -2018.080056 11.690239 BFGS: 180 16:05:26 -2023.908988 10.667661 BFGS: 181 16:05:26 -2029.166363 9.742623 BFGS: 182 16:05:26 -2034.091776 8.944070 BFGS: 183 16:05:26 -2038.835845 8.245533 BFGS: 184 16:05:26 -2043.492691 8.531050 BFGS: 185 16:05:26 -2048.124743 9.331385 BFGS: 186 16:05:26 -2052.778129 10.187453 BFGS: 187 16:05:26 -2057.491211 11.088859 BFGS: 188 16:05:26 -2062.294607 12.027451 BFGS: 189 16:05:26 -2067.209727 12.995379 BFGS: 190 16:05:27 -2072.245504 13.982689 BFGS: 191 16:05:27 -2077.389767 14.969471 BFGS: 192 16:05:27 -2082.590838 15.936693 BFGS: 193 16:05:27 -2087.735649 16.830136 BFGS: 194 16:05:27 -2092.591813 17.561556 BFGS: 195 16:05:27 -2096.775633 17.973922 BFGS: 196 16:05:27 -2099.905599 17.863050 BFGS: 197 16:05:27 -2102.583786 17.136326 BFGS: 198 16:05:27 -2107.659174 15.243723 BFGS: 199 16:05:27 -2117.921137 9.670211 BFGS: 200 16:05:28 -2126.638748 10.834044 BFGS: 201 16:05:28 -2134.061847 8.150356 BFGS: 202 16:05:28 -2144.772779 6.674258 BFGS: 203 16:05:28 -2151.185904 6.643367 BFGS: 204 16:05:28 -2156.039361 5.373293 BFGS: 205 16:05:28 -2158.255345 6.388640 BFGS: 206 16:05:28 -2159.987144 5.180394 BFGS: 207 16:05:28 -2161.147839 5.460363 BFGS: 208 16:05:29 -2161.626213 5.470015 BFGS: 209 16:05:29 -2162.827957 5.275238 BFGS: 210 16:05:29 -2163.284462 4.971268 BFGS: 211 16:05:29 -2163.491079 4.807694 BFGS: 212 16:05:29 -2163.650545 4.521827 BFGS: 213 16:05:29 -2163.695627 4.514575 BFGS: 214 16:05:29 -2163.994347 4.427989 BFGS: 215 16:05:29 -2164.359371 4.322619 BFGS: 216 16:05:29 -2164.842328 4.234252 BFGS: 217 16:05:30 -2165.360859 4.165892 BFGS: 218 16:05:30 -2165.910779 4.111288 BFGS: 219 16:05:30 -2166.483244 4.061150 BFGS: 220 16:05:30 -2167.073015 4.014401 BFGS: 221 16:05:30 -2167.676418 3.975388 BFGS: 222 16:05:30 -2168.290210 3.934908 BFGS: 223 16:05:30 -2168.912399 3.895375 BFGS: 224 16:05:30 -2169.541182 3.863726 BFGS: 225 16:05:30 -2170.175158 3.939771 BFGS: 226 16:05:30 -2170.813522 4.001710 BFGS: 227 16:05:31 -2171.453753 4.050774 BFGS: 228 16:05:31 -2172.097050 4.090848 BFGS: 229 16:05:31 -2172.741654 4.122134 BFGS: 230 16:05:31 -2173.387095 4.145581 BFGS: 231 16:05:31 -2174.032687 4.162295 BFGS: 232 16:05:31 -2174.677922 4.173101 BFGS: 233 16:05:31 -2175.322318 4.178749 BFGS: 234 16:05:31 -2175.965456 4.179880 BFGS: 235 16:05:32 -2176.606960 4.177055 BFGS: 236 16:05:32 -2177.246496 4.170766 BFGS: 237 16:05:32 -2177.883767 4.161447 BFGS: 238 16:05:32 -2178.518512 4.149477 BFGS: 239 16:05:32 -2179.150501 4.135194 BFGS: 240 16:05:32 -2179.779532 4.118895 BFGS: 241 16:05:32 -2180.405428 4.100843 BFGS: 242 16:05:32 -2181.028039 4.081273 BFGS: 243 16:05:32 -2181.647232 4.060390 BFGS: 244 16:05:32 -2182.262896 4.038381 BFGS: 245 16:05:33 -2182.875429 4.015407 BFGS: 246 16:05:33 -2183.484240 3.993026 BFGS: 247 16:05:33 -2184.089169 3.968577 BFGS: 248 16:05:33 -2184.690525 3.943940 BFGS: 249 16:05:33 -2185.288092 3.916944 BFGS: 250 16:05:33 -2185.881726 3.892319 BFGS: 251 16:05:33 -2186.471500 3.867096 BFGS: 252 16:05:33 -2187.057418 3.841508 BFGS: 253 16:05:33 -2187.639477 3.815629 BFGS: 254 16:05:34 -2188.217808 3.789561 BFGS: 255 16:05:34 -2188.792118 3.764763 BFGS: 256 16:05:34 -2189.362652 3.737892 BFGS: 257 16:05:34 -2189.929522 3.711901 BFGS: 258 16:05:34 -2190.492622 3.685925 BFGS: 259 16:05:34 -2191.051973 3.660089 BFGS: 260 16:05:34 -2191.607595 3.634370 BFGS: 261 16:05:34 -2192.159516 3.608796 BFGS: 262 16:05:34 -2192.707771 3.583393 BFGS: 263 16:05:35 -2193.252398 3.558189 BFGS: 264 16:05:35 -2193.793440 3.533214 BFGS: 265 16:05:35 -2194.330941 3.508492 BFGS: 266 16:05:35 -2194.864950 3.484049 BFGS: 267 16:05:35 -2195.395519 3.459907 BFGS: 268 16:05:35 -2195.923207 3.436087 BFGS: 269 16:05:35 -2196.446671 3.412336 BFGS: 270 16:05:35 -2196.967275 3.389305 BFGS: 271 16:05:35 -2197.484836 3.366923 BFGS: 272 16:05:35 -2197.999414 3.340732 BFGS: 273 16:05:36 -2198.510730 3.322784 BFGS: 274 16:05:36 -2199.019224 3.302690 BFGS: 275 16:05:36 -2199.525788 3.289815 BFGS: 276 16:05:36 -2200.029083 3.268308 BFGS: 277 16:05:36 -2200.530043 3.247545 BFGS: 278 16:05:36 -2201.028330 3.228269 BFGS: 279 16:05:36 -2201.524088 3.209532 BFGS: 280 16:05:36 -2202.017324 3.191347 BFGS: 281 16:05:36 -2202.508127 3.173638 BFGS: 282 16:05:37 -2202.996557 3.156397 BFGS: 283 16:05:37 -2203.482693 3.139626 BFGS: 284 16:05:37 -2203.966609 3.123333 BFGS: 285 16:05:37 -2204.448385 3.107528 BFGS: 286 16:05:37 -2204.928099 3.092222 BFGS: 287 16:05:37 -2205.405834 3.077425 BFGS: 288 16:05:37 -2205.882177 3.066203 BFGS: 289 16:05:37 -2206.356491 3.049817 BFGS: 290 16:05:37 -2206.829252 3.037624 BFGS: 291 16:05:37 -2207.300272 3.025072 BFGS: 292 16:05:38 -2207.769799 3.013296 BFGS: 293 16:05:38 -2208.237853 3.001963 BFGS: 294 16:05:38 -2208.704619 2.991187 BFGS: 295 16:05:38 -2209.170115 2.982503 BFGS: 296 16:05:38 -2209.635088 2.967120 BFGS: 297 16:05:38 -2210.098655 2.962208 BFGS: 298 16:05:38 -2210.561060 2.953580 BFGS: 299 16:05:38 -2211.022769 2.946434 BFGS: 300 16:05:38 -2211.483618 2.939473 BFGS: 301 16:05:38 -2211.943797 2.933100 BFGS: 302 16:05:39 -2212.403338 2.927188 BFGS: 303 16:05:39 -2212.862686 2.921805 BFGS: 304 16:05:39 -2213.322398 2.918213 BFGS: 305 16:05:39 -2213.781266 2.913646 BFGS: 306 16:05:39 -2214.239949 2.910227 BFGS: 307 16:05:39 -2214.698356 2.907961 BFGS: 308 16:05:39 -2215.158225 2.903417 BFGS: 309 16:05:39 -2215.617172 2.903681 BFGS: 310 16:05:39 -2216.077965 2.899510 BFGS: 311 16:05:39 -2216.537775 2.899884 BFGS: 312 16:05:40 -2216.999585 2.894904 BFGS: 313 16:05:40 -2217.460262 2.897956 BFGS: 314 16:05:40 -2217.924387 2.889586 BFGS: 315 16:05:40 -2218.384734 2.902523 BFGS: 316 16:05:40 -2218.863693 2.809834 BFGS: 317 16:05:40 -2219.335678 2.808998 BFGS: 318 16:05:40 -2219.804911 2.795961 BFGS: 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-2232.196734 2.844638 BFGS: 344 16:05:43 -2232.724619 2.865049 BFGS: 345 16:05:43 -2233.255480 2.885865 BFGS: 346 16:05:43 -2233.789357 2.907075 BFGS: 347 16:05:43 -2234.326428 2.932425 BFGS: 348 16:05:43 -2234.867132 2.954011 BFGS: 349 16:05:43 -2235.410799 2.976224 BFGS: 350 16:05:43 -2235.957675 2.998983 BFGS: 351 16:05:43 -2236.507736 3.022002 BFGS: 352 16:05:43 -2237.061030 3.045385 BFGS: 353 16:05:44 -2237.617584 3.069066 BFGS: 354 16:05:44 -2238.177433 3.093061 BFGS: 355 16:05:44 -2238.740608 3.117349 BFGS: 356 16:05:44 -2239.307143 3.141926 BFGS: 357 16:05:44 -2239.877068 3.166780 BFGS: 358 16:05:44 -2240.450414 3.191905 BFGS: 359 16:05:44 -2241.027211 3.217290 BFGS: 360 16:05:44 -2241.607487 3.242927 BFGS: 361 16:05:44 -2242.191270 3.268808 BFGS: 362 16:05:44 -2242.778921 3.297268 BFGS: 363 16:05:44 -2243.370353 3.323668 BFGS: 364 16:05:45 -2243.965298 3.350279 BFGS: 365 16:05:45 -2244.563838 3.377086 BFGS: 366 16:05:45 -2245.166006 3.404091 BFGS: 367 16:05:45 -2245.771830 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16:06:16 -2640.982298 12.480749 BFGS: 658 16:06:16 -2642.954987 12.444461 BFGS: 659 16:06:16 -2644.917856 12.408009 BFGS: 660 16:06:17 -2646.871593 12.371426 BFGS: 661 16:06:17 -2648.816801 12.334731 BFGS: 662 16:06:17 -2650.754172 12.303956 BFGS: 663 16:06:17 -2652.684608 12.267069 BFGS: 664 16:06:17 -2654.608346 12.234225 BFGS: 665 16:06:17 -2656.525909 12.197508 BFGS: 666 16:06:17 -2658.436726 12.160338 BFGS: 667 16:06:17 -2660.341166 12.123021 BFGS: 668 16:06:17 -2662.239394 12.085502 BFGS: 669 16:06:18 -2664.131560 12.047779 BFGS: 670 16:06:18 -2666.017776 12.009832 BFGS: 671 16:06:18 -2667.898125 11.971642 BFGS: 672 16:06:18 -2669.772669 11.933187 BFGS: 673 16:06:18 -2671.641849 11.897842 BFGS: 674 16:06:18 -2673.505574 11.858857 BFGS: 675 16:06:18 -2675.363547 11.819513 BFGS: 676 16:06:18 -2677.216057 11.783263 BFGS: 677 16:06:19 -2679.062657 11.743044 BFGS: 678 16:06:19 -2680.903870 11.706010 BFGS: 679 16:06:19 -2682.740558 11.669911 BFGS: 680 16:06:19 -2684.572946 11.630231 BFGS: 681 16:06:19 -2686.398199 11.592007 BFGS: 682 16:06:19 -2688.217472 11.549587 BFGS: 683 16:06:19 -2690.031120 11.507007 BFGS: 684 16:06:19 -2691.838739 11.463972 BFGS: 685 16:06:19 -2693.640217 11.420413 BFGS: 686 16:06:20 -2695.435488 11.376325 BFGS: 687 16:06:20 -2697.224485 11.331695 BFGS: 688 16:06:20 -2699.007139 11.286514 BFGS: 689 16:06:20 -2700.783374 11.240771 BFGS: 690 16:06:20 -2702.553114 11.194454 BFGS: 691 16:06:20 -2704.316278 11.147551 BFGS: 692 16:06:20 -2706.072781 11.100048 BFGS: 693 16:06:20 -2707.822536 11.051934 BFGS: 694 16:06:21 -2709.565454 11.003194 BFGS: 695 16:06:21 -2711.301441 10.953816 BFGS: 696 16:06:21 -2713.030401 10.903787 BFGS: 697 16:06:21 -2714.752236 10.853093 BFGS: 698 16:06:21 -2716.466846 10.801721 BFGS: 699 16:06:21 -2718.174126 10.749656 BFGS: 700 16:06:21 -2719.873970 10.696886 BFGS: 701 16:06:21 -2721.566270 10.643397 BFGS: 702 16:06:21 -2723.250913 10.589174 BFGS: 703 16:06:22 -2724.927788 10.534204 BFGS: 704 16:06:22 -2726.597001 10.481911 BFGS: 705 16:06:22 -2728.258874 10.425604 BFGS: 706 16:06:22 -2729.912513 10.368383 BFGS: 707 16:06:22 -2731.557919 10.313850 BFGS: 708 16:06:22 -2733.195823 10.255389 BFGS: 709 16:06:22 -2734.824778 10.195767 BFGS: 710 16:06:22 -2736.445205 10.137922 BFGS: 711 16:06:23 -2738.057249 10.076636 BFGS: 712 16:06:23 -2739.660174 10.014301 BFGS: 713 16:06:23 -2741.254041 9.951028 BFGS: 714 16:06:23 -2742.839232 9.889606 BFGS: 715 16:06:23 -2744.415064 9.824636 BFGS: 716 16:06:23 -2745.981532 9.758718 BFGS: 717 16:06:23 -2747.538776 9.695357 BFGS: 718 16:06:23 -2749.086380 9.627765 BFGS: 719 16:06:24 -2750.623875 9.558779 BFGS: 720 16:06:24 -2752.151366 9.488804 BFGS: 721 16:06:24 -2753.668678 9.417833 BFGS: 722 16:06:24 -2755.175656 9.345873 BFGS: 723 16:06:24 -2756.672131 9.272903 BFGS: 724 16:06:24 -2758.157937 9.198908 BFGS: 725 16:06:24 -2759.632904 9.123872 BFGS: 726 16:06:24 -2761.096862 9.047779 BFGS: 727 16:06:25 -2762.549640 8.970613 BFGS: 728 16:06:25 -2763.991062 8.892361 BFGS: 729 16:06:25 -2765.420952 8.813008 BFGS: 730 16:06:25 -2766.839130 8.732541 BFGS: 731 16:06:25 -2768.245541 8.656419 BFGS: 732 16:06:25 -2769.640947 8.574017 BFGS: 733 16:06:25 -2771.023744 8.490089 BFGS: 734 16:06:25 -2772.394193 8.408434 BFGS: 735 16:06:26 -2773.753135 8.330532 BFGS: 736 16:06:26 -2775.099551 8.242685 BFGS: 737 16:06:26 -2776.433094 8.153932 BFGS: 738 16:06:26 -2777.753385 8.064070 BFGS: 739 16:06:26 -2779.060200 7.972996 BFGS: 740 16:06:26 -2780.353751 7.884200 BFGS: 741 16:06:26 -2781.634247 7.797848 BFGS: 742 16:06:26 -2782.901217 7.703442 BFGS: 743 16:06:27 -2784.153809 7.607608 BFGS: 744 16:06:27 -2785.392143 7.513677 BFGS: 745 16:06:27 -2786.615712 7.415120 BFGS: 746 16:06:27 -2787.824377 7.318396 BFGS: 747 16:06:27 -2789.018775 7.220967 BFGS: 748 16:06:27 -2790.197481 7.118288 BFGS: 749 16:06:27 -2791.360087 7.014066 BFGS: 750 16:06:27 -2792.506474 6.908472 BFGS: 751 16:06:28 -2793.636260 6.801416 BFGS: 752 16:06:28 -2794.749314 6.695123 BFGS: 753 16:06:28 -2795.845359 6.585476 BFGS: 754 16:06:28 -2796.923854 6.473960 BFGS: 755 16:06:28 -2797.984368 6.360828 BFGS: 756 16:06:28 -2799.026616 6.246089 BFGS: 757 16:06:28 -2800.050192 6.129717 BFGS: 758 16:06:28 -2801.055346 6.015197 BFGS: 759 16:06:29 -2802.041094 5.895603 BFGS: 760 16:06:29 -2803.006992 5.773916 BFGS: 761 16:06:29 -2803.952629 5.650562 BFGS: 762 16:06:29 -2804.877594 5.525313 BFGS: 763 16:06:29 -2805.781388 5.398194 BFGS: 764 16:06:29 -2806.663595 5.269138 BFGS: 765 16:06:29 -2807.523700 5.138080 BFGS: 766 16:06:29 -2808.361256 5.004986 BFGS: 767 16:06:30 -2809.175743 4.869777 BFGS: 768 16:06:30 -2809.967417 4.735970 BFGS: 769 16:06:30 -2810.735031 4.596277 BFGS: 770 16:06:30 -2811.478439 4.454766 BFGS: 771 16:06:30 -2812.196667 4.313201 BFGS: 772 16:06:30 -2812.890061 4.171003 BFGS: 773 16:06:30 -2813.557852 4.020835 BFGS: 774 16:06:30 -2814.199879 3.870105 BFGS: 775 16:06:30 -2814.814268 3.715454 BFGS: 776 16:06:31 -2815.401515 3.559285 BFGS: 777 16:06:31 -2815.960382 3.399598 BFGS: 778 16:06:31 -2816.491119 3.238007 BFGS: 779 16:06:31 -2816.992719 3.072894 BFGS: 780 16:06:31 -2817.465422 2.908581 BFGS: 781 16:06:31 -2817.908764 2.737872 BFGS: 782 16:06:31 -2818.322702 2.565276 BFGS: 783 16:06:31 -2818.706218 2.388405 BFGS: 784 16:06:32 -2819.060355 2.213797 BFGS: 785 16:06:32 -2819.383825 2.030141 BFGS: 786 16:06:32 -2819.677552 1.846892 BFGS: 787 16:06:32 -2819.940043 1.656880 BFGS: 788 16:06:32 -2820.172854 1.468277 BFGS: 789 16:06:32 -2820.374313 1.277979 BFGS: 790 16:06:32 -2820.547337 1.084491 BFGS: 791 16:06:32 -2820.689060 0.879270 BFGS: 792 16:06:33 -2820.801961 0.685099 BFGS: 793 16:06:33 -2820.884385 0.471386 BFGS: 794 16:06:33 -2820.938236 0.269769 BFGS: 795 16:06:33 -2820.964014 0.211213 BFGS: 796 16:06:33 -2820.970843 0.239168 BFGS: 797 16:06:33 -2820.980855 0.201787 BFGS: 798 16:06:33 -2820.994703 0.111741 BFGS: 799 16:06:33 -2820.998110 0.056296 BFGS: 800 16:06:34 -2820.998461 0.042709 BFGS: 801 16:06:34 -2820.998509 0.034673 BFGS: 802 16:06:34 -2820.998560 0.023291 BFGS: 803 16:06:34 -2820.998600 0.009135 BFGS: 804 16:06:34 -2820.998613 0.002670 BFGS: 805 16:06:34 -2820.998615 0.001327 BFGS: 806 16:06:34 -2820.998615 0.000936 BFGS: 807 16:06:34 -2820.998615 0.000358 BFGS: 808 16:06:35 -2820.998615 0.000058 BFGS: 809 16:06:35 -2820.998615 0.000005 BFGS: 810 16:06:35 -2820.998615 0.000001 BFGS: 811 16:06:35 -2820.998615 0.000000 BFGS: 812 16:06:35 -2820.998615 0.000000 BFGS: 813 16:06:35 -2820.998615 0.000000 BFGS: 814 16:06:35 -2820.998615 0.000000 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