element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 20:43:23 2411.783736 22.684266 BFGS: 1 20:43:24 2398.973469 22.563867 BFGS: 2 20:43:24 2388.370217 22.462143 BFGS: 3 20:43:26 2379.204902 22.379712 BFGS: 4 20:43:26 2371.017004 22.311066 BFGS: 5 20:43:27 2363.562054 22.247483 BFGS: 6 20:43:28 2356.661191 22.189977 BFGS: 7 20:43:28 2350.203935 22.141573 BFGS: 8 20:43:29 2344.124290 22.095072 BFGS: 9 20:43:30 2338.345222 22.050160 BFGS: 10 20:43:31 2332.809423 22.006604 BFGS: 11 20:43:32 2327.472908 21.964227 BFGS: 12 20:43:32 2322.300983 21.922889 BFGS: 13 20:43:33 2317.265584 21.882474 BFGS: 14 20:43:33 2312.343488 21.842889 BFGS: 15 20:43:34 2307.515077 21.804054 BFGS: 16 20:43:34 2302.763476 21.765898 BFGS: 17 20:43:35 2298.073946 21.728354 BFGS: 18 20:43:36 2293.433486 21.691363 BFGS: 19 20:43:36 2288.830572 21.654864 BFGS: 20 20:43:37 2284.255028 21.618797 BFGS: 21 20:43:38 2279.697991 21.583102 BFGS: 22 20:43:38 2275.151959 21.547715 BFGS: 23 20:43:39 2270.610888 21.512575 BFGS: 24 20:43:40 2266.070301 21.477615 BFGS: 25 20:43:40 2261.527371 21.442776 BFGS: 26 20:43:40 2256.980903 21.407997 BFGS: 27 20:43:41 2252.431109 21.373230 BFGS: 28 20:43:42 2247.879025 21.338437 BFGS: 29 20:43:42 2243.325557 21.303600 BFGS: 30 20:43:43 2238.771147 21.268711 BFGS: 31 20:43:44 2234.216068 21.233765 BFGS: 32 20:43:45 2229.660559 21.198761 BFGS: 33 20:43:46 2225.104862 21.163697 BFGS: 34 20:43:46 2220.549235 21.128571 BFGS: 35 20:43:47 2215.993954 21.093384 BFGS: 36 20:43:47 2211.439318 21.058134 BFGS: 37 20:43:48 2206.885647 21.022821 BFGS: 38 20:43:49 2202.333284 20.987446 BFGS: 39 20:43:49 2197.782593 20.952008 BFGS: 40 20:43:50 2193.233958 20.916508 BFGS: 41 20:43:50 2188.687786 20.880947 BFGS: 42 20:43:51 2184.144501 20.845326 BFGS: 43 20:43:51 2179.604546 20.809646 BFGS: 44 20:43:52 2175.068382 20.773907 BFGS: 45 20:43:53 2170.536486 20.738111 BFGS: 46 20:43:54 2166.009352 20.702260 BFGS: 47 20:43:54 2161.487486 20.666356 BFGS: 48 20:43:55 2156.971408 20.630400 BFGS: 49 20:43:56 2152.461650 20.594394 BFGS: 50 20:43:56 2147.958755 20.558340 BFGS: 51 20:43:57 2143.463272 20.522240 BFGS: 52 20:43:57 2138.975760 20.486097 BFGS: 53 20:43:58 2134.496784 20.449914 BFGS: 54 20:43:59 2130.026911 20.413692 BFGS: 55 20:43:59 2125.566713 20.377434 BFGS: 56 20:44:00 2121.116763 20.341143 BFGS: 57 20:44:00 2116.677631 20.304823 BFGS: 58 20:44:01 2112.249889 20.268475 BFGS: 59 20:44:02 2107.834102 20.232103 BFGS: 60 20:44:02 2103.430833 20.195709 BFGS: 61 20:44:03 2099.040637 20.159298 BFGS: 62 20:44:03 2094.664059 20.122872 BFGS: 63 20:44:04 2090.301638 20.086434 BFGS: 64 20:44:05 2085.953899 20.049988 BFGS: 65 20:44:06 2081.621358 20.013537 BFGS: 66 20:44:06 2077.304515 19.977085 BFGS: 67 20:44:07 2073.003855 19.940634 BFGS: 68 20:44:08 2068.719851 19.904187 BFGS: 69 20:44:08 2064.452954 19.867749 BFGS: 70 20:44:09 2060.203601 19.831323 BFGS: 71 20:44:10 2055.972210 19.794912 BFGS: 72 20:44:11 2051.759178 19.758518 BFGS: 73 20:44:12 2047.564884 19.722146 BFGS: 74 20:44:13 2043.389684 19.685799 BFGS: 75 20:44:13 2039.233916 19.649480 BFGS: 76 20:44:14 2035.097895 19.613191 BFGS: 77 20:44:14 2030.981915 19.576937 BFGS: 78 20:44:15 2026.886246 19.540790 BFGS: 79 20:44:15 2022.810105 19.507086 BFGS: 80 20:44:16 2018.746533 19.473378 BFGS: 81 20:44:17 2014.696157 19.439667 BFGS: 82 20:44:17 2010.659576 19.405957 BFGS: 83 20:44:18 2006.637363 19.372249 BFGS: 84 20:44:18 2002.630065 19.338545 BFGS: 85 20:44:19 1998.638198 19.304850 BFGS: 86 20:44:21 1994.662255 19.271164 BFGS: 87 20:44:22 1990.702699 19.237492 BFGS: 88 20:44:23 1986.759965 19.203835 BFGS: 89 20:44:23 1982.834460 19.170196 BFGS: 90 20:44:24 1978.926566 19.136577 BFGS: 91 20:44:25 1975.036634 19.102983 BFGS: 92 20:44:25 1971.164989 19.069414 BFGS: 93 20:44:26 1967.311929 19.035873 BFGS: 94 20:44:26 1963.477725 19.002364 BFGS: 95 20:44:27 1959.662621 18.968887 BFGS: 96 20:44:28 1955.866836 18.935446 BFGS: 97 20:44:28 1952.090563 18.902043 BFGS: 98 20:44:29 1948.333969 18.868680 BFGS: 99 20:44:29 1944.597200 18.835359 BFGS: 100 20:44:30 1940.880376 18.802082 BFGS: 101 20:44:31 1937.183596 18.768850 BFGS: 102 20:44:31 1933.506936 18.735667 BFGS: 103 20:44:32 1929.850453 18.702533 BFGS: 104 20:44:33 1926.214181 18.669450 BFGS: 105 20:44:34 1922.598139 18.636419 BFGS: 106 20:44:34 1919.002325 18.603443 BFGS: 107 20:44:35 1915.426711 18.570892 BFGS: 108 20:44:35 1911.871054 18.539638 BFGS: 109 20:44:36 1908.335275 18.508440 BFGS: 110 20:44:36 1904.819306 18.477298 BFGS: 111 20:44:37 1901.323065 18.446214 BFGS: 112 20:44:38 1897.846455 18.415188 BFGS: 113 20:44:39 1894.389367 18.384221 BFGS: 114 20:44:39 1890.951681 18.353314 BFGS: 115 20:44:40 1887.533268 18.322467 BFGS: 116 20:44:41 1884.133988 18.291681 BFGS: 117 20:44:41 1880.753694 18.260956 BFGS: 118 20:44:42 1877.392231 18.230294 BFGS: 119 20:44:42 1874.049439 18.199694 BFGS: 120 20:44:43 1870.725150 18.169157 BFGS: 121 20:44:44 1867.419190 18.138817 BFGS: 122 20:44:44 1864.131397 18.109460 BFGS: 123 20:44:45 1860.862225 18.080178 BFGS: 124 20:44:46 1857.611401 18.050972 BFGS: 125 20:44:46 1854.378665 18.021842 BFGS: 126 20:44:47 1851.163766 17.992788 BFGS: 127 20:44:47 1847.966459 17.963810 BFGS: 128 20:44:48 1844.786503 17.934907 BFGS: 129 20:44:48 1841.623660 17.906081 BFGS: 130 20:44:49 1838.477695 17.877330 BFGS: 131 20:44:50 1835.348375 17.848654 BFGS: 132 20:44:50 1832.235470 17.820052 BFGS: 133 20:44:51 1829.138752 17.791525 BFGS: 134 20:44:52 1826.057995 17.763072 BFGS: 135 20:44:53 1822.992975 17.734692 BFGS: 136 20:44:54 1819.943470 17.706385 BFGS: 137 20:44:54 1816.909262 17.678151 BFGS: 138 20:44:55 1813.890135 17.649989 BFGS: 139 20:44:56 1810.885876 17.621898 BFGS: 140 20:44:56 1807.896273 17.593879 BFGS: 141 20:44:57 1804.921119 17.565930 BFGS: 142 20:44:57 1801.960210 17.538051 BFGS: 143 20:44:58 1799.013343 17.510241 BFGS: 144 20:44:59 1796.080321 17.482500 BFGS: 145 20:44:59 1793.160949 17.454828 BFGS: 146 20:45:00 1790.255033 17.427224 BFGS: 147 20:45:00 1787.362386 17.399686 BFGS: 148 20:45:01 1784.482821 17.372216 BFGS: 149 20:45:01 1781.616157 17.344812 BFGS: 150 20:45:02 1778.762215 17.317473 BFGS: 151 20:45:02 1775.920819 17.290199 BFGS: 152 20:45:03 1773.091796 17.262990 BFGS: 153 20:45:03 1770.274978 17.235845 BFGS: 154 20:45:04 1767.470199 17.208763 BFGS: 155 20:45:04 1764.677296 17.181743 BFGS: 156 20:45:05 1761.896110 17.154786 BFGS: 157 20:45:05 1759.126484 17.127891 BFGS: 158 20:45:06 1756.368266 17.101057 BFGS: 159 20:45:07 1753.621306 17.074283 BFGS: 160 20:45:07 1750.885458 17.047570 BFGS: 161 20:45:08 1748.160576 17.020916 BFGS: 162 20:45:09 1745.446521 16.994321 BFGS: 163 20:45:09 1742.743155 16.967784 BFGS: 164 20:45:10 1740.050343 16.941305 BFGS: 165 20:45:10 1737.367953 16.914884 BFGS: 166 20:45:11 1734.695856 16.888520 BFGS: 167 20:45:11 1732.033926 16.862211 BFGS: 168 20:45:12 1729.382039 16.835959 BFGS: 169 20:45:12 1726.740074 16.809762 BFGS: 170 20:45:13 1724.107913 16.783620 BFGS: 171 20:45:14 1721.485440 16.757532 BFGS: 172 20:45:14 1718.872542 16.731498 BFGS: 173 20:45:15 1716.269108 16.705518 BFGS: 174 20:45:15 1713.675031 16.679590 BFGS: 175 20:45:16 1711.090204 16.653715 BFGS: 176 20:45:16 1708.514523 16.627892 BFGS: 177 20:45:17 1705.947888 16.602120 BFGS: 178 20:45:17 1703.390200 16.576399 BFGS: 179 20:45:18 1700.841362 16.550729 BFGS: 180 20:45:18 1698.301278 16.525109 BFGS: 181 20:45:18 1695.769858 16.499539 BFGS: 182 20:45:19 1693.247009 16.474018 BFGS: 183 20:45:19 1690.732644 16.448546 BFGS: 184 20:45:20 1688.226676 16.423123 BFGS: 185 20:45:21 1685.729021 16.397748 BFGS: 186 20:45:21 1683.239595 16.372420 BFGS: 187 20:45:22 1680.758318 16.347140 BFGS: 188 20:45:22 1678.285111 16.321906 BFGS: 189 20:45:23 1675.819896 16.296719 BFGS: 190 20:45:24 1673.362598 16.271578 BFGS: 191 20:45:24 1670.913142 16.246483 BFGS: 192 20:45:24 1668.471456 16.221434 BFGS: 193 20:45:25 1666.037470 16.196429 BFGS: 194 20:45:26 1663.611113 16.171469 BFGS: 195 20:45:27 1661.192319 16.146553 BFGS: 196 20:45:27 1658.781020 16.121681 BFGS: 197 20:45:28 1656.377153 16.096853 BFGS: 198 20:45:28 1653.980652 16.072069 BFGS: 199 20:45:29 1651.591458 16.047327 BFGS: 200 20:45:30 1649.209507 16.022628 BFGS: 201 20:45:30 1646.834742 15.997971 BFGS: 202 20:45:31 1644.467103 15.973356 BFGS: 203 20:45:32 1642.106533 15.948783 BFGS: 204 20:45:32 1639.752978 15.924251 BFGS: 205 20:45:33 1637.406381 15.899760 BFGS: 206 20:45:34 1635.066691 15.875311 BFGS: 207 20:45:34 1632.733853 15.850901 BFGS: 208 20:45:35 1630.407817 15.826532 BFGS: 209 20:45:36 1628.088532 15.802203 BFGS: 210 20:45:36 1625.775950 15.777914 BFGS: 211 20:45:37 1623.470022 15.753664 BFGS: 212 20:45:37 1621.170700 15.729453 BFGS: 213 20:45:38 1618.877938 15.705281 BFGS: 214 20:45:39 1616.591692 15.681148 BFGS: 215 20:45:39 1614.311915 15.657053 BFGS: 216 20:45:40 1612.038565 15.632996 BFGS: 217 20:45:40 1609.771599 15.608977 BFGS: 218 20:45:41 1607.510975 15.584996 BFGS: 219 20:45:42 1605.256652 15.561052 BFGS: 220 20:45:43 1603.008588 15.537146 BFGS: 221 20:45:44 1600.766746 15.513276 BFGS: 222 20:45:44 1598.531085 15.489443 BFGS: 223 20:45:45 1596.301568 15.465647 BFGS: 224 20:45:45 1594.078158 15.441887 BFGS: 225 20:45:46 1591.860816 15.418163 BFGS: 226 20:45:46 1589.649508 15.394475 BFGS: 227 20:45:47 1587.444199 15.370822 BFGS: 228 20:45:48 1585.244852 15.347205 BFGS: 229 20:45:49 1583.051434 15.323623 BFGS: 230 20:45:49 1580.863912 15.300077 BFGS: 231 20:45:50 1578.682253 15.276565 BFGS: 232 20:45:50 1576.506423 15.253088 BFGS: 233 20:45:51 1574.336392 15.229645 BFGS: 234 20:45:52 1572.172128 15.206236 BFGS: 235 20:45:52 1570.013600 15.182862 BFGS: 236 20:45:53 1567.860778 15.159522 BFGS: 237 20:45:53 1565.713632 15.136215 BFGS: 238 20:45:54 1563.572132 15.112942 BFGS: 239 20:45:55 1561.436251 15.089703 BFGS: 240 20:45:56 1559.305960 15.066497 BFGS: 241 20:45:57 1557.181231 15.043323 BFGS: 242 20:45:57 1555.062035 15.020183 BFGS: 243 20:45:58 1552.948347 14.997076 BFGS: 244 20:45:58 1550.840140 14.974001 BFGS: 245 20:45:59 1548.737388 14.950958 BFGS: 246 20:45:59 1546.640064 14.927948 BFGS: 247 20:46:00 1544.548143 14.904970 BFGS: 248 20:46:01 1542.461600 14.882024 BFGS: 249 20:46:01 1540.380411 14.859110 BFGS: 250 20:46:01 1538.304550 14.836228 BFGS: 251 20:46:02 1536.233995 14.813377 BFGS: 252 20:46:02 1534.168721 14.790557 BFGS: 253 20:46:03 1532.108705 14.767769 BFGS: 254 20:46:05 1530.053925 14.745012 BFGS: 255 20:46:06 1528.004356 14.722286 BFGS: 256 20:46:07 1525.959977 14.699591 BFGS: 257 20:46:08 1523.920766 14.676927 BFGS: 258 20:46:08 1521.886701 14.654293 BFGS: 259 20:46:09 1519.857760 14.631689 BFGS: 260 20:46:10 1517.833921 14.609116 BFGS: 261 20:46:10 1515.815165 14.586574 BFGS: 262 20:46:11 1513.801470 14.564061 BFGS: 263 20:46:11 1511.792815 14.541579 BFGS: 264 20:46:13 1509.789181 14.519126 BFGS: 265 20:46:13 1507.790547 14.496703 BFGS: 266 20:46:14 1505.796894 14.474310 BFGS: 267 20:46:15 1503.808201 14.451946 BFGS: 268 20:46:17 1501.824450 14.429611 BFGS: 269 20:46:18 1499.845621 14.407306 BFGS: 270 20:46:18 1497.871695 14.385030 BFGS: 271 20:46:19 1495.902654 14.362784 BFGS: 272 20:46:20 1493.938479 14.340566 BFGS: 273 20:46:20 1491.979152 14.318377 BFGS: 274 20:46:21 1490.024654 14.296216 BFGS: 275 20:46:21 1488.074968 14.274085 BFGS: 276 20:46:22 1486.130075 14.251982 BFGS: 277 20:46:22 1484.189959 14.229907 BFGS: 278 20:46:23 1482.254601 14.207861 BFGS: 279 20:46:24 1480.323985 14.185843 BFGS: 280 20:46:24 1478.398093 14.163853 BFGS: 281 20:46:25 1476.476908 14.141891 BFGS: 282 20:46:25 1474.560413 14.119957 BFGS: 283 20:46:26 1472.648593 14.098051 BFGS: 284 20:46:26 1470.741429 14.076173 BFGS: 285 20:46:27 1468.838907 14.054322 BFGS: 286 20:46:28 1466.941009 14.032499 BFGS: 287 20:46:28 1465.047720 14.010704 BFGS: 288 20:46:29 1463.159023 13.988936 BFGS: 289 20:46:30 1461.274903 13.967195 BFGS: 290 20:46:30 1459.395345 13.945481 BFGS: 291 20:46:31 1457.520331 13.923794 BFGS: 292 20:46:32 1455.649848 13.902135 BFGS: 293 20:46:33 1453.783880 13.880502 BFGS: 294 20:46:33 1451.922411 13.858897 BFGS: 295 20:46:34 1450.065426 13.837318 BFGS: 296 20:46:34 1448.212911 13.815765 BFGS: 297 20:46:35 1446.364851 13.794240 BFGS: 298 20:46:35 1444.521230 13.772741 BFGS: 299 20:46:36 1442.682034 13.751268 BFGS: 300 20:46:36 1440.847249 13.729821 BFGS: 301 20:46:37 1439.016860 13.708401 BFGS: 302 20:46:37 1437.190853 13.687007 BFGS: 303 20:46:38 1435.369213 13.665640 BFGS: 304 20:46:39 1433.551926 13.644298 BFGS: 305 20:46:39 1431.738978 13.622982 BFGS: 306 20:46:40 1429.930356 13.601692 BFGS: 307 20:46:41 1428.126045 13.580428 BFGS: 308 20:46:42 1426.326031 13.559190 BFGS: 309 20:46:42 1424.530301 13.537977 BFGS: 310 20:46:43 1422.738841 13.516790 BFGS: 311 20:46:44 1420.951638 13.495628 BFGS: 312 20:46:45 1419.168677 13.474492 BFGS: 313 20:46:46 1417.389946 13.453381 BFGS: 314 20:46:47 1415.615432 13.432295 BFGS: 315 20:46:48 1413.845120 13.411235 BFGS: 316 20:46:48 1412.078998 13.390200 BFGS: 317 20:46:49 1410.317053 13.369190 BFGS: 318 20:46:50 1408.559271 13.348204 BFGS: 319 20:46:50 1406.805640 13.327244 BFGS: 320 20:46:50 1405.056147 13.306309 BFGS: 321 20:46:51 1403.310779 13.285398 BFGS: 322 20:46:52 1401.569523 13.264512 BFGS: 323 20:46:52 1399.832366 13.243651 BFGS: 324 20:46:53 1398.099297 13.222814 BFGS: 325 20:46:53 1396.370301 13.202001 BFGS: 326 20:46:54 1394.645367 13.181214 BFGS: 327 20:46:54 1392.924483 13.160450 BFGS: 328 20:46:55 1391.207635 13.139711 BFGS: 329 20:46:55 1389.494812 13.118996 BFGS: 330 20:46:56 1387.786001 13.098305 BFGS: 331 20:46:56 1386.081190 13.077639 BFGS: 332 20:46:56 1384.380368 13.056996 BFGS: 333 20:46:57 1382.683521 13.036377 BFGS: 334 20:46:57 1380.990637 13.015783 BFGS: 335 20:46:58 1379.301706 12.995212 BFGS: 336 20:46:58 1377.616714 12.974665 BFGS: 337 20:46:59 1375.935650 12.954141 BFGS: 338 20:46:59 1374.258502 12.933641 BFGS: 339 20:47:00 1372.585259 12.913165 BFGS: 340 20:47:01 1370.915908 12.892713 BFGS: 341 20:47:01 1369.250438 12.872284 BFGS: 342 20:47:02 1367.588837 12.851878 BFGS: 343 20:47:02 1365.931094 12.831495 BFGS: 344 20:47:03 1364.277197 12.811136 BFGS: 345 20:47:03 1362.627134 12.790800 BFGS: 346 20:47:04 1360.980895 12.770488 BFGS: 347 20:47:05 1359.338467 12.750198 BFGS: 348 20:47:05 1357.699840 12.729931 BFGS: 349 20:47:06 1356.065002 12.709688 BFGS: 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1316.450174 12.302181 BFGS: 375 20:47:22 1314.913824 12.287411 BFGS: 376 20:47:23 1313.380738 12.272680 BFGS: 377 20:47:24 1311.850873 12.257988 BFGS: 378 20:47:24 1310.324186 12.243332 BFGS: 379 20:47:25 1308.800639 12.228713 BFGS: 380 20:47:26 1307.280191 12.214129 BFGS: 381 20:47:26 1305.762807 12.199580 BFGS: 382 20:47:27 1304.248449 12.185065 BFGS: 383 20:47:27 1302.737084 12.170583 BFGS: 384 20:47:28 1301.228678 12.156134 BFGS: 385 20:47:29 1299.723198 12.141716 BFGS: 386 20:47:29 1298.220615 12.127330 BFGS: 387 20:47:30 1296.720897 12.112975 BFGS: 388 20:47:31 1295.224016 12.098649 BFGS: 389 20:47:31 1293.729944 12.084353 BFGS: 390 20:47:31 1292.238654 12.070086 BFGS: 391 20:47:31 1290.750119 12.055847 BFGS: 392 20:47:32 1289.264315 12.041636 BFGS: 393 20:47:32 1287.781217 12.027452 BFGS: 394 20:47:32 1286.300801 12.013294 BFGS: 395 20:47:32 1284.823045 11.999164 BFGS: 396 20:47:32 1283.347926 11.985058 BFGS: 397 20:47:33 1281.875422 11.970979 BFGS: 398 20:47:33 1280.405514 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8.488149 0.853908 BFGS: 3599 21:12:29 8.451517 0.851987 BFGS: 3600 21:12:29 8.414971 0.850067 BFGS: 3601 21:12:30 8.378510 0.848147 BFGS: 3602 21:12:30 8.342135 0.846229 BFGS: 3603 21:12:30 8.305845 0.844311 BFGS: 3604 21:12:31 8.269641 0.842393 BFGS: 3605 21:12:31 8.233522 0.840476 BFGS: 3606 21:12:31 8.197488 0.838560 BFGS: 3607 21:12:32 8.161539 0.836645 BFGS: 3608 21:12:32 8.125676 0.834730 BFGS: 3609 21:12:33 8.089898 0.832816 BFGS: 3610 21:12:33 8.054205 0.830902 BFGS: 3611 21:12:33 8.018597 0.828990 BFGS: 3612 21:12:34 7.983074 0.827077 BFGS: 3613 21:12:34 7.947636 0.825166 BFGS: 3614 21:12:34 7.912283 0.823255 BFGS: 3615 21:12:35 7.877015 0.821345 BFGS: 3616 21:12:35 7.841831 0.819435 BFGS: 3617 21:12:35 7.806733 0.817526 BFGS: 3618 21:12:36 7.771719 0.815618 BFGS: 3619 21:12:36 7.736790 0.813710 BFGS: 3620 21:12:36 7.701946 0.811803 BFGS: 3621 21:12:36 7.667186 0.809897 BFGS: 3622 21:12:36 7.632511 0.807991 BFGS: 3623 21:12:36 7.597921 0.806086 BFGS: 3624 21:12:37 7.563415 0.804182 BFGS: 3625 21:12:37 7.528993 0.802278 BFGS: 3626 21:12:37 7.494656 0.800375 BFGS: 3627 21:12:37 7.460404 0.798473 BFGS: 3628 21:12:37 7.426235 0.796571 BFGS: 3629 21:12:37 7.392151 0.794670 BFGS: 3630 21:12:38 7.358152 0.792769 BFGS: 3631 21:12:38 7.324236 0.790869 BFGS: 3632 21:12:38 7.290405 0.788970 BFGS: 3633 21:12:38 7.256657 0.787072 BFGS: 3634 21:12:39 7.222994 0.785174 BFGS: 3635 21:12:39 7.189415 0.783277 BFGS: 3636 21:12:39 7.155920 0.781380 BFGS: 3637 21:12:39 7.122509 0.779484 BFGS: 3638 21:12:39 7.089181 0.777589 BFGS: 3639 21:12:40 7.055938 0.775694 BFGS: 3640 21:12:40 7.022778 0.773800 BFGS: 3641 21:12:40 6.989703 0.771907 BFGS: 3642 21:12:40 6.956711 0.770014 BFGS: 3643 21:12:41 6.923802 0.768122 BFGS: 3644 21:12:41 6.890978 0.766231 BFGS: 3645 21:12:41 6.858237 0.764340 BFGS: 3646 21:12:42 6.825579 0.762450 BFGS: 3647 21:12:42 6.793005 0.760560 BFGS: 3648 21:12:43 6.760515 0.758672 BFGS: 3649 21:12:43 6.728108 0.756783 BFGS: 3650 21:12:44 6.695784 0.754896 BFGS: 3651 21:12:44 6.663544 0.753009 BFGS: 3652 21:12:44 6.631387 0.751123 BFGS: 3653 21:12:45 6.599313 0.749237 BFGS: 3654 21:12:45 6.567323 0.747352 BFGS: 3655 21:12:46 6.535416 0.745468 BFGS: 3656 21:12:46 6.503592 0.743584 BFGS: 3657 21:12:47 6.471851 0.741701 BFGS: 3658 21:12:47 6.440193 0.739819 BFGS: 3659 21:12:47 6.408618 0.737937 BFGS: 3660 21:12:48 6.377126 0.736056 BFGS: 3661 21:12:48 6.345717 0.734176 BFGS: 3662 21:12:49 6.314391 0.732296 BFGS: 3663 21:12:49 6.283148 0.730417 BFGS: 3664 21:12:50 6.251988 0.728539 BFGS: 3665 21:12:50 6.220910 0.726661 BFGS: 3666 21:12:50 6.189916 0.724784 BFGS: 3667 21:12:51 6.159003 0.722907 BFGS: 3668 21:12:51 6.128174 0.721031 BFGS: 3669 21:12:51 6.097427 0.719156 BFGS: 3670 21:12:52 6.066763 0.717281 BFGS: 3671 21:12:52 6.036181 0.715407 BFGS: 3672 21:12:53 6.005682 0.713534 BFGS: 3673 21:12:53 5.975265 0.711661 BFGS: 3674 21:12:53 5.944930 0.709789 BFGS: 3675 21:12:54 5.914678 0.707918 BFGS: 3676 21:12:54 5.884508 0.706047 BFGS: 3677 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5.100888 0.655779 BFGS: 3704 21:13:05 5.073006 0.653926 BFGS: 3705 21:13:06 5.045206 0.652074 BFGS: 3706 21:13:06 5.017486 0.650222 BFGS: 3707 21:13:07 4.989848 0.648371 BFGS: 3708 21:13:07 4.962290 0.646521 BFGS: 3709 21:13:07 4.934813 0.644671 BFGS: 3710 21:13:08 4.907418 0.642822 BFGS: 3711 21:13:08 4.880103 0.640974 BFGS: 3712 21:13:08 4.852869 0.639126 BFGS: 3713 21:13:09 4.825716 0.637279 BFGS: 3714 21:13:09 4.798644 0.635432 BFGS: 3715 21:13:10 4.771652 0.633587 BFGS: 3716 21:13:10 4.744741 0.631741 BFGS: 3717 21:13:10 4.717911 0.629897 BFGS: 3718 21:13:11 4.691161 0.628053 BFGS: 3719 21:13:11 4.664492 0.626209 BFGS: 3720 21:13:12 4.637903 0.624367 BFGS: 3721 21:13:12 4.611395 0.622525 BFGS: 3722 21:13:12 4.584967 0.620683 BFGS: 3723 21:13:13 4.558619 0.618842 BFGS: 3724 21:13:13 4.532352 0.617002 BFGS: 3725 21:13:14 4.506165 0.615163 BFGS: 3726 21:13:14 4.480059 0.613324 BFGS: 3727 21:13:14 4.454033 0.611486 BFGS: 3728 21:13:14 4.428086 0.609648 BFGS: 3729 21:13:15 4.402221 0.607811 BFGS: 3730 21:13:15 4.376435 0.605975 BFGS: 3731 21:13:15 4.350729 0.604139 BFGS: 3732 21:13:15 4.325103 0.602304 BFGS: 3733 21:13:16 4.299557 0.600469 BFGS: 3734 21:13:16 4.274092 0.598635 BFGS: 3735 21:13:17 4.248706 0.596802 BFGS: 3736 21:13:17 4.223400 0.594970 BFGS: 3737 21:13:17 4.198173 0.593138 BFGS: 3738 21:13:18 4.173027 0.591306 BFGS: 3739 21:13:18 4.147960 0.589476 BFGS: 3740 21:13:19 4.122973 0.587645 BFGS: 3741 21:13:19 4.098066 0.585816 BFGS: 3742 21:13:19 4.073238 0.583987 BFGS: 3743 21:13:20 4.048490 0.582159 BFGS: 3744 21:13:20 4.023821 0.580331 BFGS: 3745 21:13:21 3.999232 0.578505 BFGS: 3746 21:13:21 3.974723 0.576678 BFGS: 3747 21:13:22 3.950293 0.574853 BFGS: 3748 21:13:22 3.925942 0.573027 BFGS: 3749 21:13:22 3.901670 0.571203 BFGS: 3750 21:13:23 3.877478 0.569379 BFGS: 3751 21:13:23 3.853365 0.567556 BFGS: 3752 21:13:24 3.829332 0.565734 BFGS: 3753 21:13:24 3.805377 0.563912 BFGS: 3754 21:13:24 3.781502 0.562090 BFGS: 3755 21:13:25 3.757706 0.560270 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21:13:36 3.144968 0.511347 BFGS: 3783 21:13:37 3.123371 0.509544 BFGS: 3784 21:13:37 3.101852 0.507741 BFGS: 3785 21:13:38 3.080410 0.505939 BFGS: 3786 21:13:38 3.059047 0.504138 BFGS: 3787 21:13:38 3.037762 0.502337 BFGS: 3788 21:13:39 3.016554 0.500537 BFGS: 3789 21:13:39 2.995424 0.498737 BFGS: 3790 21:13:39 2.974372 0.496939 BFGS: 3791 21:13:39 2.953398 0.495140 BFGS: 3792 21:13:40 2.932501 0.493343 BFGS: 3793 21:13:40 2.911682 0.491545 BFGS: 3794 21:13:40 2.890940 0.489749 BFGS: 3795 21:13:40 2.870277 0.487953 BFGS: 3796 21:13:40 2.849690 0.486158 BFGS: 3797 21:13:40 2.829181 0.484363 BFGS: 3798 21:13:40 2.808750 0.482569 BFGS: 3799 21:13:41 2.788395 0.480776 BFGS: 3800 21:13:41 2.768119 0.478983 BFGS: 3801 21:13:41 2.747919 0.477191 BFGS: 3802 21:13:42 2.727797 0.475399 BFGS: 3803 21:13:42 2.707752 0.473608 BFGS: 3804 21:13:43 2.687784 0.471818 BFGS: 3805 21:13:43 2.667894 0.470028 BFGS: 3806 21:13:43 2.648080 0.468239 BFGS: 3807 21:13:43 2.628344 0.466451 BFGS: 3808 21:13:44 2.608685 0.464663 BFGS: 3809 21:13:44 2.589103 0.462876 BFGS: 3810 21:13:44 2.569597 0.461089 BFGS: 3811 21:13:45 2.550169 0.459303 BFGS: 3812 21:13:45 2.530817 0.457518 BFGS: 3813 21:13:45 2.511543 0.455733 BFGS: 3814 21:13:46 2.492345 0.453949 BFGS: 3815 21:13:46 2.473224 0.452165 BFGS: 3816 21:13:47 2.454180 0.450382 BFGS: 3817 21:13:47 2.435212 0.448600 BFGS: 3818 21:13:47 2.416321 0.446818 BFGS: 3819 21:13:48 2.397507 0.445037 BFGS: 3820 21:13:48 2.378770 0.443256 BFGS: 3821 21:13:49 2.360109 0.441476 BFGS: 3822 21:13:49 2.341524 0.439697 BFGS: 3823 21:13:49 2.323016 0.437918 BFGS: 3824 21:13:50 2.304584 0.436140 BFGS: 3825 21:13:50 2.286229 0.434362 BFGS: 3826 21:13:51 2.267950 0.432586 BFGS: 3827 21:13:51 2.249748 0.430809 BFGS: 3828 21:13:51 2.231622 0.429034 BFGS: 3829 21:13:52 2.213572 0.427258 BFGS: 3830 21:13:52 2.195598 0.425484 BFGS: 3831 21:13:53 2.177701 0.423710 BFGS: 3832 21:13:53 2.159879 0.421937 BFGS: 3833 21:13:54 2.142134 0.420164 BFGS: 3834 21:13:54 2.124465 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21:14:14 1.295890 0.325328 BFGS: 3888 21:14:15 1.282274 0.323588 BFGS: 3889 21:14:15 1.268732 0.321849 BFGS: 3890 21:14:15 1.255264 0.320110 BFGS: 3891 21:14:15 1.241871 0.318372 BFGS: 3892 21:14:15 1.228551 0.316634 BFGS: 3893 21:14:15 1.215305 0.314897 BFGS: 3894 21:14:15 1.202133 0.313161 BFGS: 3895 21:14:16 1.189035 0.311425 BFGS: 3896 21:14:16 1.176010 0.309690 BFGS: 3897 21:14:16 1.163060 0.307955 BFGS: 3898 21:14:16 1.150183 0.306221 BFGS: 3899 21:14:16 1.137380 0.304488 BFGS: 3900 21:14:16 1.124650 0.302755 BFGS: 3901 21:14:16 1.111995 0.301022 BFGS: 3902 21:14:17 1.099413 0.299290 BFGS: 3903 21:14:17 1.086904 0.297559 BFGS: 3904 21:14:17 1.074469 0.295829 BFGS: 3905 21:14:17 1.062107 0.294099 BFGS: 3906 21:14:18 1.049819 0.292369 BFGS: 3907 21:14:18 1.037604 0.290640 BFGS: 3908 21:14:18 1.025463 0.288912 BFGS: 3909 21:14:19 1.013395 0.287184 BFGS: 3910 21:14:19 1.001401 0.285457 BFGS: 3911 21:14:19 0.989479 0.283730 BFGS: 3912 21:14:20 0.977631 0.282004 BFGS: 3913 21:14:20 0.965856 0.280279 BFGS: 3914 21:14:20 0.954155 0.278554 BFGS: 3915 21:14:21 0.942526 0.276830 BFGS: 3916 21:14:21 0.930971 0.275106 BFGS: 3917 21:14:22 0.919488 0.273383 BFGS: 3918 21:14:22 0.908079 0.271660 BFGS: 3919 21:14:22 0.896743 0.269938 BFGS: 3920 21:14:22 0.885480 0.268217 BFGS: 3921 21:14:22 0.874289 0.266496 BFGS: 3922 21:14:22 0.863172 0.264776 BFGS: 3923 21:14:23 0.852127 0.263056 BFGS: 3924 21:14:23 0.841155 0.261337 BFGS: 3925 21:14:23 0.830256 0.259618 BFGS: 3926 21:14:23 0.819430 0.257900 BFGS: 3927 21:14:23 0.808677 0.256183 BFGS: 3928 21:14:23 0.797996 0.254466 BFGS: 3929 21:14:24 0.787388 0.252749 BFGS: 3930 21:14:24 0.776853 0.251034 BFGS: 3931 21:14:24 0.766390 0.249319 BFGS: 3932 21:14:25 0.755999 0.247604 BFGS: 3933 21:14:25 0.745682 0.245890 BFGS: 3934 21:14:25 0.735436 0.244176 BFGS: 3935 21:14:26 0.725263 0.242463 BFGS: 3936 21:14:26 0.715163 0.240751 BFGS: 3937 21:14:26 0.705135 0.239039 BFGS: 3938 21:14:27 0.695179 0.237328 BFGS: 3939 21:14:27 0.685296 0.235617 BFGS: 3940 21:14:28 0.675485 0.233907 BFGS: 3941 21:14:28 0.665746 0.232198 BFGS: 3942 21:14:28 0.656080 0.230489 BFGS: 3943 21:14:29 0.646485 0.228780 BFGS: 3944 21:14:29 0.636963 0.227072 BFGS: 3945 21:14:29 0.627513 0.225365 BFGS: 3946 21:14:30 0.618135 0.223658 BFGS: 3947 21:14:30 0.608829 0.221952 BFGS: 3948 21:14:30 0.599595 0.220246 BFGS: 3949 21:14:31 0.590433 0.218541 BFGS: 3950 21:14:31 0.581343 0.216837 BFGS: 3951 21:14:32 0.572324 0.215133 BFGS: 3952 21:14:32 0.563378 0.213429 BFGS: 3953 21:14:32 0.554504 0.211727 BFGS: 3954 21:14:33 0.545701 0.210024 BFGS: 3955 21:14:33 0.536970 0.208322 BFGS: 3956 21:14:33 0.528311 0.206621 BFGS: 3957 21:14:34 0.519724 0.204921 BFGS: 3958 21:14:34 0.511208 0.203220 BFGS: 3959 21:14:34 0.502764 0.201521 BFGS: 3960 21:14:34 0.494391 0.199822 BFGS: 3961 21:14:35 0.486091 0.198123 BFGS: 3962 21:14:35 0.477861 0.196425 BFGS: 3963 21:14:35 0.469703 0.194728 BFGS: 3964 21:14:36 0.461617 0.193031 BFGS: 3965 21:14:36 0.453602 0.191335 BFGS: 3966 21:14:37 0.445659 0.189639 BFGS: 3967 21:14:37 0.437787 0.187944 BFGS: 3968 21:14:37 0.429986 0.186249 BFGS: 3969 21:14:38 0.422256 0.184555 BFGS: 3970 21:14:38 0.414598 0.182862 BFGS: 3971 21:14:38 0.407011 0.181169 BFGS: 3972 21:14:38 0.399495 0.179476 BFGS: 3973 21:14:39 0.392051 0.177784 BFGS: 3974 21:14:39 0.384677 0.176093 BFGS: 3975 21:14:40 0.377375 0.174402 BFGS: 3976 21:14:40 0.370144 0.172712 BFGS: 3977 21:14:40 0.362984 0.171022 BFGS: 3978 21:14:41 0.355895 0.169332 BFGS: 3979 21:14:41 0.348876 0.167644 BFGS: 3980 21:14:42 0.341929 0.165956 BFGS: 3981 21:14:42 0.335053 0.164268 BFGS: 3982 21:14:42 0.328247 0.162581 BFGS: 3983 21:14:43 0.321513 0.160894 BFGS: 3984 21:14:43 0.314849 0.159208 BFGS: 3985 21:14:44 0.308256 0.157522 BFGS: 3986 21:14:44 0.301734 0.155837 BFGS: 3987 21:14:45 0.295282 0.154153 BFGS: 3988 21:14:45 0.288902 0.152469 BFGS: 3989 21:14:45 0.282591 0.150786 BFGS: 3990 21:14:46 0.276352 0.149103 BFGS: 3991 21:14:46 0.270183 0.147420 BFGS: 3992 21:14:46 0.264084 0.145738 BFGS: 3993 21:14:47 0.258057 0.144057 BFGS: 3994 21:14:47 0.252099 0.142376 BFGS: 3995 21:14:48 0.246212 0.140696 BFGS: 3996 21:14:48 0.240396 0.139016 BFGS: 3997 21:14:48 0.234650 0.137337 BFGS: 3998 21:14:48 0.228974 0.135658 BFGS: 3999 21:14:49 0.223368 0.133980 BFGS: 4000 21:14:49 0.217833 0.132302 BFGS: 4001 21:14:49 0.212368 0.130625 BFGS: 4002 21:14:50 0.206974 0.128948 BFGS: 4003 21:14:50 0.201649 0.127272 BFGS: 4004 21:14:50 0.196395 0.125596 BFGS: 4005 21:14:51 0.191211 0.123921 BFGS: 4006 21:14:51 0.186097 0.122246 BFGS: 4007 21:14:52 0.181053 0.120572 BFGS: 4008 21:14:52 0.176079 0.118898 BFGS: 4009 21:14:52 0.171175 0.117225 BFGS: 4010 21:14:53 0.166341 0.115553 BFGS: 4011 21:14:53 0.161577 0.113880 BFGS: 4012 21:14:53 0.156883 0.112209 BFGS: 4013 21:14:54 0.152259 0.110538 BFGS: 4014 21:14:54 0.147705 0.108867 BFGS: 4015 21:14:54 0.143220 0.107197 BFGS: 4016 21:14:55 0.138806 0.105527 BFGS: 4017 21:14:55 0.134461 0.103858 BFGS: 4018 21:14:56 0.130186 0.102189 BFGS: 4019 21:14:56 0.125980 0.100521 BFGS: 4020 21:14:56 0.121844 0.098853 BFGS: 4021 21:14:57 0.117778 0.097186 BFGS: 4022 21:14:57 0.113781 0.095519 BFGS: 4023 21:14:57 0.109854 0.093853 BFGS: 4024 21:14:58 0.105997 0.092187 BFGS: 4025 21:14:58 0.102209 0.090521 BFGS: 4026 21:14:59 0.098490 0.088856 BFGS: 4027 21:14:59 0.094841 0.087192 BFGS: 4028 21:14:59 0.091261 0.085528 BFGS: 4029 21:15:00 0.087751 0.083864 BFGS: 4030 21:15:00 0.084310 0.082201 BFGS: 4031 21:15:01 0.080938 0.080539 BFGS: 4032 21:15:01 0.077636 0.078876 BFGS: 4033 21:15:01 0.074403 0.077215 BFGS: 4034 21:15:02 0.071239 0.075553 BFGS: 4035 21:15:02 0.068144 0.073893 BFGS: 4036 21:15:02 0.065119 0.072232 BFGS: 4037 21:15:03 0.062162 0.070572 BFGS: 4038 21:15:03 0.059275 0.068913 BFGS: 4039 21:15:04 0.056457 0.067254 BFGS: 4040 21:15:04 0.053707 0.065595 BFGS: 4041 21:15:05 0.051027 0.063937 BFGS: 4042 21:15:05 0.048416 0.062279 BFGS: 4043 21:15:06 0.045874 0.060622 BFGS: 4044 21:15:06 0.043400 0.058965 BFGS: 4045 21:15:07 0.040996 0.057308 BFGS: 4046 21:15:07 0.038660 0.055652 BFGS: 4047 21:15:07 0.036394 0.053996 BFGS: 4048 21:15:08 0.034196 0.052341 BFGS: 4049 21:15:08 0.032066 0.050686 BFGS: 4050 21:15:09 0.030006 0.049031 BFGS: 4051 21:15:09 0.028014 0.047377 BFGS: 4052 21:15:10 0.026091 0.045723 BFGS: 4053 21:15:10 0.024237 0.044069 BFGS: 4054 21:15:11 0.022451 0.042416 BFGS: 4055 21:15:11 0.020733 0.040763 BFGS: 4056 21:15:11 0.019085 0.039110 BFGS: 4057 21:15:12 0.017504 0.037458 BFGS: 4058 21:15:12 0.015993 0.035806 BFGS: 4059 21:15:12 0.014549 0.034154 BFGS: 4060 21:15:13 0.013175 0.032503 BFGS: 4061 21:15:13 0.011868 0.030852 BFGS: 4062 21:15:13 0.010630 0.029201 BFGS: 4063 21:15:14 0.009461 0.027550 BFGS: 4064 21:15:14 0.008359 0.025899 BFGS: 4065 21:15:15 0.007326 0.024249 BFGS: 4066 21:15:15 0.006361 0.022599 BFGS: 4067 21:15:15 0.005465 0.020949 BFGS: 4068 21:15:15 0.004636 0.019299 BFGS: 4069 21:15:15 0.003876 0.017649 BFGS: 4070 21:15:16 0.003184 0.015999 BFGS: 4071 21:15:16 0.002560 0.014348 BFGS: 4072 21:15:16 0.002004 0.012698 BFGS: 4073 21:15:17 0.001516 0.011047 BFGS: 4074 21:15:17 0.001096 0.009397 BFGS: 4075 21:15:17 0.000744 0.007745 BFGS: 4076 21:15:18 0.000460 0.006093 BFGS: 4077 21:15:18 0.000244 0.004439 BFGS: 4078 21:15:18 0.000096 0.002784 BFGS: 4079 21:15:19 0.000016 0.001125 BFGS: 4080 21:15:19 0.000000 0.000169 BFGS: 4081 21:15:19 0.000000 0.000141 BFGS: 4082 21:15:20 -0.000000 0.000000 BFGS: 4083 21:15:20 -0.000000 0.000000 Minimization converged after 4083 steps. Maximum force component: 4.855077293822169e-13 eV/Angstrom Maximum stress component: 1.6054686835665083e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.66363855e-32] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.13796708e-01 9.13796708e-01 9.13796708e-01] [8.62032918e-02 5.86203292e-01 4.13796708e-01] [5.86203292e-01 4.13796708e-01 8.62032918e-02] [4.13796708e-01 8.62032918e-02 5.86203292e-01] [6.63796708e-01 1.63796708e-01 8.36203292e-01] [3.36203292e-01 3.36203292e-01 3.36203292e-01] [1.63796708e-01 8.36203292e-01 6.63796708e-01] [8.36203292e-01 6.63796708e-01 1.63796708e-01] [1.63796708e-01 6.63796708e-01 8.36203292e-01] [6.63796708e-01 8.36203292e-01 1.63796708e-01] [8.36203292e-01 1.63796708e-01 6.63796708e-01] [5.86203292e-01 8.62032918e-02 4.13796708e-01] [8.62032918e-02 4.13796708e-01 5.86203292e-01] [4.13796708e-01 5.86203292e-01 8.62032918e-02] [9.13796708e-01 4.13796708e-01 4.13796708e-01] [8.62032918e-02 8.62032918e-02 9.13796708e-01] [5.86203292e-01 9.13796708e-01 5.86203292e-01] [6.63796708e-01 6.63796708e-01 3.36203292e-01] [3.36203292e-01 8.36203292e-01 8.36203292e-01] [1.63796708e-01 3.36203292e-01 1.63796708e-01] [1.63796708e-01 1.63796708e-01 3.36203292e-01] [6.63796708e-01 3.36203292e-01 6.63796708e-01] [5.86203292e-01 5.86203292e-01 9.13796708e-01] [8.62032918e-02 9.13796708e-01 8.62032918e-02] [4.13796708e-01 9.13796708e-01 4.13796708e-01] [9.13796708e-01 8.62032918e-02 8.62032918e-02] [8.36203292e-01 3.36203292e-01 8.36203292e-01] [3.36203292e-01 6.63796708e-01 6.63796708e-01] [3.36203292e-01 1.63796708e-01 1.63796708e-01] [9.13796708e-01 5.86203292e-01 5.86203292e-01] [4.13796708e-01 4.13796708e-01 9.13796708e-01] [8.36203292e-01 8.36203292e-01 3.36203292e-01] [4.24144074e-01 4.24144074e-01 2.53604667e-01] [5.75855926e-01 7.58559259e-02 7.53604667e-01] [7.58559259e-02 9.24144074e-01 7.46395333e-01] [9.24144074e-01 5.75855926e-01 2.46395333e-01] [2.53604667e-01 4.24144074e-01 4.24144074e-01] [7.53604667e-01 5.75855926e-01 7.58559259e-02] [7.46395333e-01 7.58559259e-02 9.24144074e-01] [2.46395333e-01 9.24144074e-01 5.75855926e-01] [4.24144074e-01 2.53604667e-01 4.24144074e-01] [7.58559259e-02 7.53604667e-01 5.75855926e-01] [9.24144074e-01 7.46395333e-01 7.58559259e-02] [5.75855926e-01 2.46395333e-01 9.24144074e-01] [1.74144074e-01 6.74144074e-01 4.96395333e-01] [8.25855926e-01 8.25855926e-01 9.96395333e-01] [6.74144074e-01 3.25855926e-01 3.60466716e-03] [3.25855926e-01 1.74144074e-01 5.03604667e-01] [1.74144074e-01 5.03604667e-01 3.25855926e-01] [3.25855926e-01 3.60466716e-03 6.74144074e-01] [8.25855926e-01 9.96395333e-01 8.25855926e-01] [6.74144074e-01 4.96395333e-01 1.74144074e-01] [3.60466716e-03 6.74144074e-01 3.25855926e-01] [5.03604667e-01 3.25855926e-01 1.74144074e-01] [4.96395333e-01 1.74144074e-01 6.74144074e-01] [9.96395333e-01 8.25855926e-01 8.25855926e-01] [6.74144074e-01 1.74144074e-01 4.96395333e-01] [1.74144074e-01 3.25855926e-01 5.03604667e-01] [3.25855926e-01 6.74144074e-01 3.60466716e-03] [4.96395333e-01 6.74144074e-01 1.74144074e-01] [5.03604667e-01 1.74144074e-01 3.25855926e-01] [3.60466716e-03 3.25855926e-01 6.74144074e-01] [1.74144074e-01 4.96395333e-01 6.74144074e-01] [3.25855926e-01 5.03604667e-01 1.74144074e-01] [6.74144074e-01 3.60466716e-03 3.25855926e-01] [7.58559259e-02 5.75855926e-01 7.53604667e-01] [5.75855926e-01 9.24144074e-01 2.46395333e-01] [9.24144074e-01 7.58559259e-02 7.46395333e-01] [7.58559259e-02 7.46395333e-01 9.24144074e-01] [9.24144074e-01 2.46395333e-01 5.75855926e-01] [5.75855926e-01 7.53604667e-01 7.58559259e-02] [2.46395333e-01 5.75855926e-01 9.24144074e-01] [7.46395333e-01 9.24144074e-01 7.58559259e-02] [7.53604667e-01 7.58559259e-02 5.75855926e-01] [4.24144074e-01 9.24144074e-01 7.53604667e-01] [5.75855926e-01 5.75855926e-01 2.53604667e-01] [7.58559259e-02 4.24144074e-01 2.46395333e-01] [2.53604667e-01 9.24144074e-01 9.24144074e-01] [7.46395333e-01 5.75855926e-01 4.24144074e-01] [2.46395333e-01 4.24144074e-01 7.58559259e-02] [4.24144074e-01 7.53604667e-01 9.24144074e-01] [7.58559259e-02 2.53604667e-01 7.58559259e-02] [5.75855926e-01 7.46395333e-01 4.24144074e-01] [1.74144074e-01 1.74144074e-01 9.96395333e-01] [8.25855926e-01 3.25855926e-01 4.96395333e-01] [6.74144074e-01 8.25855926e-01 5.03604667e-01] [1.74144074e-01 3.60466716e-03 8.25855926e-01] [8.25855926e-01 4.96395333e-01 3.25855926e-01] [6.74144074e-01 9.96395333e-01 6.74144074e-01] [3.60466716e-03 1.74144074e-01 8.25855926e-01] [5.03604667e-01 8.25855926e-01 6.74144074e-01] [9.96395333e-01 3.25855926e-01 3.25855926e-01] [6.74144074e-01 6.74144074e-01 9.96395333e-01] [1.74144074e-01 8.25855926e-01 3.60466716e-03] [5.03604667e-01 6.74144074e-01 8.25855926e-01] [3.60466716e-03 8.25855926e-01 1.74144074e-01] [1.74144074e-01 9.96395333e-01 1.74144074e-01] [6.74144074e-01 5.03604667e-01 8.25855926e-01] [7.58559259e-02 7.58559259e-02 2.53604667e-01] [5.75855926e-01 4.24144074e-01 7.46395333e-01] [7.58559259e-02 2.46395333e-01 4.24144074e-01] [5.75855926e-01 2.53604667e-01 5.75855926e-01] [2.46395333e-01 7.58559259e-02 4.24144074e-01] [7.46395333e-01 4.24144074e-01 5.75855926e-01] [9.24144074e-01 4.24144074e-01 7.53604667e-01] [4.24144074e-01 5.75855926e-01 7.46395333e-01] [7.53604667e-01 4.24144074e-01 9.24144074e-01] [2.53604667e-01 5.75855926e-01 5.75855926e-01] [9.24144074e-01 2.53604667e-01 9.24144074e-01] [4.24144074e-01 7.46395333e-01 5.75855926e-01] [3.25855926e-01 8.25855926e-01 4.96395333e-01] [8.25855926e-01 1.74144074e-01 3.60466716e-03] [8.25855926e-01 3.60466716e-03 1.74144074e-01] [3.25855926e-01 9.96395333e-01 3.25855926e-01] [9.96395333e-01 1.74144074e-01 1.74144074e-01] [4.96395333e-01 8.25855926e-01 3.25855926e-01] [8.25855926e-01 6.74144074e-01 5.03604667e-01] [9.96395333e-01 6.74144074e-01 6.74144074e-01] [8.25855926e-01 5.03604667e-01 6.74144074e-01] [4.24144074e-01 7.58559259e-02 2.46395333e-01] [4.24144074e-01 2.46395333e-01 7.58559259e-02] [2.53604667e-01 7.58559259e-02 7.58559259e-02] [9.24144074e-01 9.24144074e-01 2.53604667e-01] [7.53604667e-01 9.24144074e-01 4.24144074e-01] [9.24144074e-01 7.53604667e-01 4.24144074e-01] [3.25855926e-01 3.25855926e-01 9.96395333e-01] [3.25855926e-01 4.96395333e-01 8.25855926e-01] [4.96395333e-01 3.25855926e-01 8.25855926e-01]] cellpar = Cell([[36.840198288478476, -2.5297926561835936e-31, 2.5832823399354624e-31], [3.602453994749926e-31, 36.840198288478476, 8.584075206615417e-17], [-2.5668144724817766e-31, 8.584075206615424e-17, 36.840198288478476]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.75185958e-14 5.75185958e-14 4.85507729e-13] [-5.75185958e-14 -5.75185958e-14 4.85507729e-13] [-5.75185958e-14 5.75185958e-14 -4.85507729e-13] [ 5.75185958e-14 -5.75185958e-14 -4.85507729e-13] [ 4.85507729e-13 5.75185958e-14 5.75185958e-14] [ 4.85507729e-13 -5.75185958e-14 -5.75185958e-14] [-4.85507729e-13 -5.75185958e-14 5.75185958e-14] [-4.85507729e-13 5.75185958e-14 -5.75185958e-14] [ 5.75185958e-14 4.85507729e-13 5.75185958e-14] [-5.75185958e-14 4.85507729e-13 -5.75185958e-14] [ 5.75185958e-14 -4.85507729e-13 -5.75185958e-14] [-5.75185958e-14 -4.85507729e-13 5.75185958e-14] [ 5.75185958e-14 5.75185958e-14 -4.85507729e-13] [-5.75185958e-14 -5.75185958e-14 -4.85507729e-13] [ 5.75185958e-14 -5.75185958e-14 4.85507729e-13] [-5.75185958e-14 5.75185958e-14 4.85507729e-13] [ 5.75185958e-14 4.85507729e-13 -5.75185958e-14] [-5.75185958e-14 4.85507729e-13 5.75185958e-14] [-5.75185958e-14 -4.85507729e-13 -5.75185958e-14] [ 5.75185958e-14 -4.85507729e-13 5.75185958e-14] [ 4.85507729e-13 5.75185958e-14 -5.75185958e-14] [ 4.85507729e-13 -5.75185958e-14 5.75185958e-14] [-4.85507729e-13 5.75185958e-14 5.75185958e-14] [-4.85507729e-13 -5.75185958e-14 -5.75185958e-14] [ 5.75185958e-14 5.75185958e-14 -4.85507729e-13] [ 5.75185958e-14 -5.75185958e-14 4.85507729e-13] [-5.75185958e-14 5.75185958e-14 4.85507729e-13] [-4.85507729e-13 5.75185958e-14 5.75185958e-14] [ 4.85507729e-13 5.75185958e-14 -5.75185958e-14] [ 4.85507729e-13 -5.75185958e-14 5.75185958e-14] [ 5.75185958e-14 -4.85507729e-13 5.75185958e-14] [-5.75185958e-14 4.85507729e-13 5.75185958e-14] [ 5.75185958e-14 4.85507729e-13 -5.75185958e-14] [-5.75185958e-14 -5.75185958e-14 4.85507729e-13] [-5.75185958e-14 5.75185958e-14 -4.85507729e-13] [ 5.75185958e-14 -5.75185958e-14 -4.85507729e-13] [-5.75185958e-14 -4.85507729e-13 5.75185958e-14] [ 5.75185958e-14 -4.85507729e-13 -5.75185958e-14] [-5.75185958e-14 4.85507729e-13 -5.75185958e-14] [-4.85507729e-13 -5.75185958e-14 5.75185958e-14] [-4.85507729e-13 5.75185958e-14 -5.75185958e-14] [ 4.85507729e-13 -5.75185958e-14 -5.75185958e-14] [ 5.75185958e-14 5.75185958e-14 4.85507729e-13] [-5.75185958e-14 -5.75185958e-14 4.85507729e-13] [-5.75185958e-14 5.75185958e-14 -4.85507729e-13] [ 4.85507729e-13 5.75185958e-14 5.75185958e-14] [-4.85507729e-13 -5.75185958e-14 5.75185958e-14] [-4.85507729e-13 5.75185958e-14 -5.75185958e-14] [ 5.75185958e-14 4.85507729e-13 5.75185958e-14] [-5.75185958e-14 4.85507729e-13 -5.75185958e-14] [-5.75185958e-14 -4.85507729e-13 5.75185958e-14] [ 5.75185958e-14 5.75185958e-14 -4.85507729e-13] [-5.75185958e-14 -5.75185958e-14 -4.85507729e-13] [ 5.75185958e-14 -5.75185958e-14 4.85507729e-13] [ 5.75185958e-14 4.85507729e-13 -5.75185958e-14] [-5.75185958e-14 -4.85507729e-13 -5.75185958e-14] [ 5.75185958e-14 -4.85507729e-13 5.75185958e-14] [ 4.85507729e-13 5.75185958e-14 -5.75185958e-14] [ 4.85507729e-13 -5.75185958e-14 5.75185958e-14] [-4.85507729e-13 -5.75185958e-14 -5.75185958e-14] [ 5.75185958e-14 5.75185958e-14 -4.85507729e-13] [ 5.75185958e-14 -5.75185958e-14 4.85507729e-13] [ 4.85507729e-13 5.75185958e-14 -5.75185958e-14] [ 4.85507729e-13 -5.75185958e-14 5.75185958e-14] [ 5.75185958e-14 -4.85507729e-13 5.75185958e-14] [ 5.75185958e-14 4.85507729e-13 -5.75185958e-14] [-5.75185958e-14 -5.75185958e-14 4.85507729e-13] [-5.75185958e-14 5.75185958e-14 -4.85507729e-13] [-5.75185958e-14 -4.85507729e-13 5.75185958e-14] [-5.75185958e-14 4.85507729e-13 -5.75185958e-14] [-4.85507729e-13 -5.75185958e-14 5.75185958e-14] [-4.85507729e-13 5.75185958e-14 -5.75185958e-14] [ 5.75185958e-14 5.75185958e-14 4.85507729e-13] [ 5.75185958e-14 -5.75185958e-14 -4.85507729e-13] [ 4.85507729e-13 5.75185958e-14 5.75185958e-14] [ 4.85507729e-13 -5.75185958e-14 -5.75185958e-14] [ 5.75185958e-14 4.85507729e-13 5.75185958e-14] [ 5.75185958e-14 -4.85507729e-13 -5.75185958e-14] [-5.75185958e-14 -5.75185958e-14 -4.85507729e-13] [-5.75185958e-14 5.75185958e-14 4.85507729e-13] [-5.75185958e-14 4.85507729e-13 5.75185958e-14] [-5.75185958e-14 -4.85507729e-13 -5.75185958e-14] [-4.85507729e-13 5.75185958e-14 5.75185958e-14] [-4.85507729e-13 -5.75185958e-14 -5.75185958e-14] [-5.75185958e-14 5.75185958e-14 4.85507729e-13] [-4.85507729e-13 5.75185958e-14 5.75185958e-14] [-5.75185958e-14 4.85507729e-13 5.75185958e-14] [ 5.75185958e-14 -5.75185958e-14 -4.85507729e-13] [ 5.75185958e-14 -4.85507729e-13 -5.75185958e-14] [ 4.85507729e-13 -5.75185958e-14 -5.75185958e-14] [ 5.75185958e-14 5.75185958e-14 4.85507729e-13] [ 4.85507729e-13 5.75185958e-14 5.75185958e-14] [ 5.75185958e-14 4.85507729e-13 5.75185958e-14] [-5.75185958e-14 -5.75185958e-14 -4.85507729e-13] [-5.75185958e-14 -4.85507729e-13 -5.75185958e-14] [-4.85507729e-13 -5.75185958e-14 -5.75185958e-14]] stress = [-1.60546868e-15 -1.60546868e-15 -1.60546868e-15 8.79064969e-33 1.93747122e-34 -9.47017108e-52] energy per atom = -2.546982232963594e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0