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 16:18:15 2411.783736 22.684266 BFGS: 1 16:18:16 2398.973469 22.563867 BFGS: 2 16:18:17 2388.370217 22.462143 BFGS: 3 16:18:17 2379.204902 22.379712 BFGS: 4 16:18:18 2371.017004 22.311066 BFGS: 5 16:18:19 2363.562054 22.247483 BFGS: 6 16:18:20 2356.661191 22.189977 BFGS: 7 16:18:21 2350.203935 22.141573 BFGS: 8 16:18:22 2344.124290 22.095072 BFGS: 9 16:18:24 2338.345222 22.050160 BFGS: 10 16:18:24 2332.809423 22.006604 BFGS: 11 16:18:25 2327.472908 21.964227 BFGS: 12 16:18:26 2322.300983 21.922889 BFGS: 13 16:18:27 2317.265584 21.882474 BFGS: 14 16:18:28 2312.343488 21.842889 BFGS: 15 16:18:30 2307.515077 21.804054 BFGS: 16 16:18:31 2302.763476 21.765898 BFGS: 17 16:18:32 2298.073946 21.728354 BFGS: 18 16:18:33 2293.433486 21.691363 BFGS: 19 16:18:34 2288.830572 21.654864 BFGS: 20 16:18:35 2284.255028 21.618797 BFGS: 21 16:18:36 2279.697991 21.583102 BFGS: 22 16:18:36 2275.151959 21.547715 BFGS: 23 16:18:37 2270.610888 21.512575 BFGS: 24 16:18:38 2266.070301 21.477615 BFGS: 25 16:18:39 2261.527371 21.442776 BFGS: 26 16:18:40 2256.980903 21.407997 BFGS: 27 16:18:41 2252.431109 21.373230 BFGS: 28 16:18:42 2247.879025 21.338437 BFGS: 29 16:18:43 2243.325557 21.303600 BFGS: 30 16:18:43 2238.771147 21.268711 BFGS: 31 16:18:44 2234.216068 21.233765 BFGS: 32 16:18:45 2229.660559 21.198761 BFGS: 33 16:18:46 2225.104862 21.163697 BFGS: 34 16:18:47 2220.549235 21.128571 BFGS: 35 16:18:48 2215.993954 21.093384 BFGS: 36 16:18:49 2211.439318 21.058134 BFGS: 37 16:18:49 2206.885647 21.022821 BFGS: 38 16:18:50 2202.333284 20.987446 BFGS: 39 16:18:51 2197.782593 20.952008 BFGS: 40 16:18:52 2193.233958 20.916508 BFGS: 41 16:18:53 2188.687786 20.880947 BFGS: 42 16:18:53 2184.144501 20.845326 BFGS: 43 16:18:54 2179.604546 20.809646 BFGS: 44 16:18:55 2175.068382 20.773907 BFGS: 45 16:18:56 2170.536486 20.738111 BFGS: 46 16:18:57 2166.009352 20.702260 BFGS: 47 16:18:57 2161.487486 20.666356 BFGS: 48 16:18:58 2156.971408 20.630400 BFGS: 49 16:18:59 2152.461650 20.594394 BFGS: 50 16:19:00 2147.958755 20.558340 BFGS: 51 16:19:01 2143.463272 20.522240 BFGS: 52 16:19:01 2138.975760 20.486097 BFGS: 53 16:19:02 2134.496784 20.449914 BFGS: 54 16:19:03 2130.026911 20.413692 BFGS: 55 16:19:04 2125.566713 20.377434 BFGS: 56 16:19:05 2121.116763 20.341143 BFGS: 57 16:19:05 2116.677631 20.304823 BFGS: 58 16:19:06 2112.249889 20.268475 BFGS: 59 16:19:07 2107.834102 20.232103 BFGS: 60 16:19:08 2103.430833 20.195709 BFGS: 61 16:19:09 2099.040637 20.159298 BFGS: 62 16:19:09 2094.664059 20.122872 BFGS: 63 16:19:10 2090.301638 20.086434 BFGS: 64 16:19:11 2085.953899 20.049988 BFGS: 65 16:19:12 2081.621358 20.013537 BFGS: 66 16:19:13 2077.304515 19.977085 BFGS: 67 16:19:14 2073.003855 19.940634 BFGS: 68 16:19:15 2068.719851 19.904187 BFGS: 69 16:19:16 2064.452954 19.867749 BFGS: 70 16:19:17 2060.203601 19.831323 BFGS: 71 16:19:17 2055.972210 19.794912 BFGS: 72 16:19:18 2051.759178 19.758518 BFGS: 73 16:19:19 2047.564884 19.722146 BFGS: 74 16:19:20 2043.389684 19.685799 BFGS: 75 16:19:21 2039.233916 19.649480 BFGS: 76 16:19:22 2035.097895 19.613191 BFGS: 77 16:19:23 2030.981915 19.576937 BFGS: 78 16:19:24 2026.886246 19.540790 BFGS: 79 16:19:25 2022.810105 19.507086 BFGS: 80 16:19:26 2018.746533 19.473378 BFGS: 81 16:19:27 2014.696157 19.439667 BFGS: 82 16:19:28 2010.659576 19.405957 BFGS: 83 16:19:29 2006.637363 19.372249 BFGS: 84 16:19:30 2002.630065 19.338545 BFGS: 85 16:19:31 1998.638198 19.304850 BFGS: 86 16:19:32 1994.662255 19.271164 BFGS: 87 16:19:33 1990.702699 19.237492 BFGS: 88 16:19:34 1986.759965 19.203835 BFGS: 89 16:19:35 1982.834460 19.170196 BFGS: 90 16:19:35 1978.926566 19.136577 BFGS: 91 16:19:36 1975.036634 19.102983 BFGS: 92 16:19:37 1971.164989 19.069414 BFGS: 93 16:19:38 1967.311929 19.035873 BFGS: 94 16:19:39 1963.477725 19.002364 BFGS: 95 16:19:40 1959.662621 18.968887 BFGS: 96 16:19:41 1955.866836 18.935446 BFGS: 97 16:19:42 1952.090563 18.902043 BFGS: 98 16:19:43 1948.333969 18.868680 BFGS: 99 16:19:44 1944.597200 18.835359 BFGS: 100 16:19:45 1940.880376 18.802082 BFGS: 101 16:19:46 1937.183596 18.768850 BFGS: 102 16:19:47 1933.506936 18.735667 BFGS: 103 16:19:48 1929.850453 18.702533 BFGS: 104 16:19:49 1926.214181 18.669450 BFGS: 105 16:19:49 1922.598139 18.636419 BFGS: 106 16:19:50 1919.002325 18.603443 BFGS: 107 16:19:51 1915.426711 18.570892 BFGS: 108 16:19:52 1911.871054 18.539638 BFGS: 109 16:19:53 1908.335275 18.508440 BFGS: 110 16:19:54 1904.819306 18.477298 BFGS: 111 16:19:54 1901.323065 18.446214 BFGS: 112 16:19:55 1897.846455 18.415188 BFGS: 113 16:19:56 1894.389367 18.384221 BFGS: 114 16:19:56 1890.951681 18.353314 BFGS: 115 16:19:57 1887.533268 18.322467 BFGS: 116 16:19:59 1884.133988 18.291681 BFGS: 117 16:20:00 1880.753694 18.260956 BFGS: 118 16:20:01 1877.392231 18.230294 BFGS: 119 16:20:02 1874.049439 18.199694 BFGS: 120 16:20:03 1870.725150 18.169157 BFGS: 121 16:20:03 1867.419190 18.138817 BFGS: 122 16:20:04 1864.131397 18.109460 BFGS: 123 16:20:05 1860.862225 18.080178 BFGS: 124 16:20:06 1857.611401 18.050972 BFGS: 125 16:20:07 1854.378665 18.021842 BFGS: 126 16:20:08 1851.163766 17.992788 BFGS: 127 16:20:09 1847.966459 17.963810 BFGS: 128 16:20:09 1844.786503 17.934907 BFGS: 129 16:20:10 1841.623660 17.906081 BFGS: 130 16:20:11 1838.477695 17.877330 BFGS: 131 16:20:12 1835.348375 17.848654 BFGS: 132 16:20:13 1832.235470 17.820052 BFGS: 133 16:20:14 1829.138752 17.791525 BFGS: 134 16:20:15 1826.057995 17.763072 BFGS: 135 16:20:15 1822.992975 17.734692 BFGS: 136 16:20:16 1819.943470 17.706385 BFGS: 137 16:20:17 1816.909262 17.678151 BFGS: 138 16:20:18 1813.890135 17.649989 BFGS: 139 16:20:19 1810.885876 17.621898 BFGS: 140 16:20:20 1807.896273 17.593879 BFGS: 141 16:20:21 1804.921119 17.565930 BFGS: 142 16:20:22 1801.960210 17.538051 BFGS: 143 16:20:22 1799.013343 17.510241 BFGS: 144 16:20:23 1796.080321 17.482500 BFGS: 145 16:20:24 1793.160949 17.454828 BFGS: 146 16:20:25 1790.255033 17.427224 BFGS: 147 16:20:26 1787.362386 17.399686 BFGS: 148 16:20:27 1784.482821 17.372216 BFGS: 149 16:20:28 1781.616157 17.344812 BFGS: 150 16:20:28 1778.762215 17.317473 BFGS: 151 16:20:29 1775.920819 17.290199 BFGS: 152 16:20:30 1773.091796 17.262990 BFGS: 153 16:20:31 1770.274978 17.235845 BFGS: 154 16:20:32 1767.470199 17.208763 BFGS: 155 16:20:33 1764.677296 17.181743 BFGS: 156 16:20:33 1761.896110 17.154786 BFGS: 157 16:20:34 1759.126484 17.127891 BFGS: 158 16:20:35 1756.368266 17.101057 BFGS: 159 16:20:36 1753.621306 17.074283 BFGS: 160 16:20:36 1750.885458 17.047570 BFGS: 161 16:20:37 1748.160576 17.020916 BFGS: 162 16:20:38 1745.446521 16.994321 BFGS: 163 16:20:39 1742.743155 16.967784 BFGS: 164 16:20:39 1740.050343 16.941305 BFGS: 165 16:20:41 1737.367953 16.914884 BFGS: 166 16:20:41 1734.695856 16.888520 BFGS: 167 16:20:42 1732.033926 16.862211 BFGS: 168 16:20:43 1729.382039 16.835959 BFGS: 169 16:20:44 1726.740074 16.809762 BFGS: 170 16:20:45 1724.107913 16.783620 BFGS: 171 16:20:46 1721.485440 16.757532 BFGS: 172 16:20:47 1718.872542 16.731498 BFGS: 173 16:20:47 1716.269108 16.705518 BFGS: 174 16:20:48 1713.675031 16.679590 BFGS: 175 16:20:50 1711.090204 16.653715 BFGS: 176 16:20:51 1708.514523 16.627892 BFGS: 177 16:20:51 1705.947888 16.602120 BFGS: 178 16:20:52 1703.390200 16.576399 BFGS: 179 16:20:53 1700.841362 16.550729 BFGS: 180 16:20:54 1698.301278 16.525109 BFGS: 181 16:20:55 1695.769858 16.499539 BFGS: 182 16:20:55 1693.247009 16.474018 BFGS: 183 16:20:56 1690.732644 16.448546 BFGS: 184 16:20:57 1688.226676 16.423123 BFGS: 185 16:20:58 1685.729021 16.397748 BFGS: 186 16:20:59 1683.239595 16.372420 BFGS: 187 16:20:59 1680.758318 16.347140 BFGS: 188 16:21:00 1678.285111 16.321906 BFGS: 189 16:21:01 1675.819896 16.296719 BFGS: 190 16:21:02 1673.362598 16.271578 BFGS: 191 16:21:03 1670.913142 16.246483 BFGS: 192 16:21:04 1668.471456 16.221434 BFGS: 193 16:21:05 1666.037470 16.196429 BFGS: 194 16:21:05 1663.611113 16.171469 BFGS: 195 16:21:06 1661.192319 16.146553 BFGS: 196 16:21:07 1658.781020 16.121681 BFGS: 197 16:21:08 1656.377153 16.096853 BFGS: 198 16:21:09 1653.980652 16.072069 BFGS: 199 16:21:10 1651.591458 16.047327 BFGS: 200 16:21:10 1649.209507 16.022628 BFGS: 201 16:21:11 1646.834742 15.997971 BFGS: 202 16:21:12 1644.467103 15.973356 BFGS: 203 16:21:13 1642.106533 15.948783 BFGS: 204 16:21:14 1639.752978 15.924251 BFGS: 205 16:21:15 1637.406381 15.899760 BFGS: 206 16:21:16 1635.066691 15.875311 BFGS: 207 16:21:17 1632.733853 15.850901 BFGS: 208 16:21:17 1630.407817 15.826532 BFGS: 209 16:21:18 1628.088532 15.802203 BFGS: 210 16:21:19 1625.775950 15.777914 BFGS: 211 16:21:20 1623.470022 15.753664 BFGS: 212 16:21:21 1621.170700 15.729453 BFGS: 213 16:21:22 1618.877938 15.705281 BFGS: 214 16:21:23 1616.591692 15.681148 BFGS: 215 16:21:24 1614.311915 15.657053 BFGS: 216 16:21:25 1612.038565 15.632996 BFGS: 217 16:21:25 1609.771599 15.608977 BFGS: 218 16:21:26 1607.510975 15.584996 BFGS: 219 16:21:27 1605.256652 15.561052 BFGS: 220 16:21:28 1603.008588 15.537146 BFGS: 221 16:21:29 1600.766746 15.513276 BFGS: 222 16:21:30 1598.531085 15.489443 BFGS: 223 16:21:31 1596.301568 15.465647 BFGS: 224 16:21:32 1594.078158 15.441887 BFGS: 225 16:21:33 1591.860816 15.418163 BFGS: 226 16:21:34 1589.649508 15.394475 BFGS: 227 16:21:36 1587.444199 15.370822 BFGS: 228 16:21:36 1585.244852 15.347205 BFGS: 229 16:21:37 1583.051434 15.323623 BFGS: 230 16:21:39 1580.863912 15.300077 BFGS: 231 16:21:40 1578.682253 15.276565 BFGS: 232 16:21:41 1576.506423 15.253088 BFGS: 233 16:21:42 1574.336392 15.229645 BFGS: 234 16:21:42 1572.172128 15.206236 BFGS: 235 16:21:43 1570.013600 15.182862 BFGS: 236 16:21:44 1567.860778 15.159522 BFGS: 237 16:21:45 1565.713632 15.136215 BFGS: 238 16:21:46 1563.572132 15.112942 BFGS: 239 16:21:47 1561.436251 15.089703 BFGS: 240 16:21:48 1559.305960 15.066497 BFGS: 241 16:21:49 1557.181231 15.043323 BFGS: 242 16:21:50 1555.062035 15.020183 BFGS: 243 16:21:51 1552.948347 14.997076 BFGS: 244 16:21:52 1550.840140 14.974001 BFGS: 245 16:21:53 1548.737388 14.950958 BFGS: 246 16:21:54 1546.640064 14.927948 BFGS: 247 16:21:55 1544.548143 14.904970 BFGS: 248 16:21:56 1542.461600 14.882024 BFGS: 249 16:21:56 1540.380411 14.859110 BFGS: 250 16:21:57 1538.304550 14.836228 BFGS: 251 16:21:58 1536.233995 14.813377 BFGS: 252 16:21:59 1534.168721 14.790557 BFGS: 253 16:22:00 1532.108705 14.767769 BFGS: 254 16:22:01 1530.053925 14.745012 BFGS: 255 16:22:02 1528.004356 14.722286 BFGS: 256 16:22:03 1525.959977 14.699591 BFGS: 257 16:22:04 1523.920766 14.676927 BFGS: 258 16:22:05 1521.886701 14.654293 BFGS: 259 16:22:06 1519.857760 14.631689 BFGS: 260 16:22:06 1517.833921 14.609116 BFGS: 261 16:22:07 1515.815165 14.586574 BFGS: 262 16:22:08 1513.801470 14.564061 BFGS: 263 16:22:09 1511.792815 14.541579 BFGS: 264 16:22:10 1509.789181 14.519126 BFGS: 265 16:22:11 1507.790547 14.496703 BFGS: 266 16:22:11 1505.796894 14.474310 BFGS: 267 16:22:12 1503.808201 14.451946 BFGS: 268 16:22:13 1501.824450 14.429611 BFGS: 269 16:22:14 1499.845621 14.407306 BFGS: 270 16:22:15 1497.871695 14.385030 BFGS: 271 16:22:15 1495.902654 14.362784 BFGS: 272 16:22:16 1493.938479 14.340566 BFGS: 273 16:22:17 1491.979152 14.318377 BFGS: 274 16:22:18 1490.024654 14.296216 BFGS: 275 16:22:19 1488.074968 14.274085 BFGS: 276 16:22:20 1486.130075 14.251982 BFGS: 277 16:22:20 1484.189959 14.229907 BFGS: 278 16:22:21 1482.254601 14.207861 BFGS: 279 16:22:22 1480.323985 14.185843 BFGS: 280 16:22:23 1478.398093 14.163853 BFGS: 281 16:22:24 1476.476908 14.141891 BFGS: 282 16:22:24 1474.560413 14.119957 BFGS: 283 16:22:25 1472.648593 14.098051 BFGS: 284 16:22:26 1470.741429 14.076173 BFGS: 285 16:22:27 1468.838907 14.054322 BFGS: 286 16:22:28 1466.941009 14.032499 BFGS: 287 16:22:29 1465.047720 14.010704 BFGS: 288 16:22:29 1463.159023 13.988936 BFGS: 289 16:22:30 1461.274903 13.967195 BFGS: 290 16:22:31 1459.395345 13.945481 BFGS: 291 16:22:32 1457.520331 13.923794 BFGS: 292 16:22:33 1455.649848 13.902135 BFGS: 293 16:22:34 1453.783880 13.880502 BFGS: 294 16:22:34 1451.922411 13.858897 BFGS: 295 16:22:35 1450.065426 13.837318 BFGS: 296 16:22:36 1448.212911 13.815765 BFGS: 297 16:22:37 1446.364851 13.794240 BFGS: 298 16:22:38 1444.521230 13.772741 BFGS: 299 16:22:38 1442.682034 13.751268 BFGS: 300 16:22:39 1440.847249 13.729821 BFGS: 301 16:22:41 1439.016860 13.708401 BFGS: 302 16:22:42 1437.190853 13.687007 BFGS: 303 16:22:43 1435.369213 13.665640 BFGS: 304 16:22:44 1433.551926 13.644298 BFGS: 305 16:22:45 1431.738978 13.622982 BFGS: 306 16:22:46 1429.930356 13.601692 BFGS: 307 16:22:47 1428.126045 13.580428 BFGS: 308 16:22:48 1426.326031 13.559190 BFGS: 309 16:22:49 1424.530301 13.537977 BFGS: 310 16:22:50 1422.738841 13.516790 BFGS: 311 16:22:51 1420.951638 13.495628 BFGS: 312 16:22:52 1419.168677 13.474492 BFGS: 313 16:22:53 1417.389946 13.453381 BFGS: 314 16:22:54 1415.615432 13.432295 BFGS: 315 16:22:56 1413.845120 13.411235 BFGS: 316 16:22:57 1412.078998 13.390200 BFGS: 317 16:22:58 1410.317053 13.369190 BFGS: 318 16:22:58 1408.559271 13.348204 BFGS: 319 16:22:59 1406.805640 13.327244 BFGS: 320 16:23:00 1405.056147 13.306309 BFGS: 321 16:23:01 1403.310779 13.285398 BFGS: 322 16:23:02 1401.569523 13.264512 BFGS: 323 16:23:03 1399.832366 13.243651 BFGS: 324 16:23:04 1398.099297 13.222814 BFGS: 325 16:23:05 1396.370301 13.202001 BFGS: 326 16:23:07 1394.645367 13.181214 BFGS: 327 16:23:08 1392.924483 13.160450 BFGS: 328 16:23:10 1391.207635 13.139711 BFGS: 329 16:23:11 1389.494812 13.118996 BFGS: 330 16:23:13 1387.786001 13.098305 BFGS: 331 16:23:14 1386.081190 13.077639 BFGS: 332 16:23:15 1384.380368 13.056996 BFGS: 333 16:23:16 1382.683521 13.036377 BFGS: 334 16:23:17 1380.990637 13.015783 BFGS: 335 16:23:19 1379.301706 12.995212 BFGS: 336 16:23:20 1377.616714 12.974665 BFGS: 337 16:23:21 1375.935650 12.954141 BFGS: 338 16:23:23 1374.258502 12.933641 BFGS: 339 16:23:24 1372.585259 12.913165 BFGS: 340 16:23:25 1370.915908 12.892713 BFGS: 341 16:23:27 1369.250438 12.872284 BFGS: 342 16:23:28 1367.588837 12.851878 BFGS: 343 16:23:29 1365.931094 12.831495 BFGS: 344 16:23:30 1364.277197 12.811136 BFGS: 345 16:23:31 1362.627134 12.790800 BFGS: 346 16:23:31 1360.980895 12.770488 BFGS: 347 16:23:32 1359.338467 12.750198 BFGS: 348 16:23:34 1357.699840 12.729931 BFGS: 349 16:23:35 1356.065002 12.709688 BFGS: 350 16:23:35 1354.433941 12.689467 BFGS: 351 16:23:36 1352.806648 12.669269 BFGS: 352 16:23:37 1351.183109 12.649094 BFGS: 353 16:23:38 1349.563315 12.628942 BFGS: 354 16:23:39 1347.947185 12.609749 BFGS: 355 16:23:40 1346.334377 12.591638 BFGS: 356 16:23:41 1344.724718 12.575909 BFGS: 357 16:23:42 1343.119640 12.560245 BFGS: 358 16:23:43 1341.519034 12.544642 BFGS: 359 16:23:44 1339.922801 12.529100 BFGS: 360 16:23:45 1338.330845 12.513616 BFGS: 361 16:23:45 1336.743079 12.498189 BFGS: 362 16:23:46 1335.159418 12.482817 BFGS: 363 16:23:47 1333.579783 12.467499 BFGS: 364 16:23:48 1332.004099 12.452233 BFGS: 365 16:23:49 1330.432294 12.437019 BFGS: 366 16:23:50 1328.864299 12.421854 BFGS: 367 16:23:50 1327.300047 12.406737 BFGS: 368 16:23:51 1325.739478 12.391668 BFGS: 369 16:23:52 1324.182529 12.376645 BFGS: 370 16:23:53 1322.629145 12.361666 BFGS: 371 16:23:54 1321.079269 12.346732 BFGS: 372 16:23:55 1319.532849 12.331840 BFGS: 373 16:23:56 1317.989833 12.316990 BFGS: 374 16:23:57 1316.450174 12.302181 BFGS: 375 16:23:58 1314.913824 12.287411 BFGS: 376 16:23:59 1313.380738 12.272680 BFGS: 377 16:24:00 1311.850873 12.257988 BFGS: 378 16:24:01 1310.324186 12.243332 BFGS: 379 16:24:02 1308.800639 12.228713 BFGS: 380 16:24:03 1307.280191 12.214129 BFGS: 381 16:24:04 1305.762807 12.199580 BFGS: 382 16:24:04 1304.248449 12.185065 BFGS: 383 16:24:05 1302.737084 12.170583 BFGS: 384 16:24:05 1301.228678 12.156134 BFGS: 385 16:24:05 1299.723198 12.141716 BFGS: 386 16:24:06 1298.220615 12.127330 BFGS: 387 16:24:06 1296.720897 12.112975 BFGS: 388 16:24:07 1295.224016 12.098649 BFGS: 389 16:24:07 1293.729944 12.084353 BFGS: 390 16:24:08 1292.238654 12.070086 BFGS: 391 16:24:09 1290.750119 12.055847 BFGS: 392 16:24:11 1289.264315 12.041636 BFGS: 393 16:24:12 1287.781217 12.027452 BFGS: 394 16:24:13 1286.300801 12.013294 BFGS: 395 16:24:14 1284.823045 11.999164 BFGS: 396 16:24:16 1283.347926 11.985058 BFGS: 397 16:24:17 1281.875422 11.970979 BFGS: 398 16:24:19 1280.405514 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0.965856 0.280279 BFGS: 3914 17:05:50 0.954155 0.278554 BFGS: 3915 17:05:50 0.942526 0.276830 BFGS: 3916 17:05:51 0.930971 0.275106 BFGS: 3917 17:05:51 0.919488 0.273383 BFGS: 3918 17:05:52 0.908079 0.271660 BFGS: 3919 17:05:52 0.896743 0.269938 BFGS: 3920 17:05:53 0.885480 0.268217 BFGS: 3921 17:05:54 0.874289 0.266496 BFGS: 3922 17:05:54 0.863172 0.264776 BFGS: 3923 17:05:55 0.852127 0.263056 BFGS: 3924 17:05:55 0.841155 0.261337 BFGS: 3925 17:05:56 0.830256 0.259618 BFGS: 3926 17:05:57 0.819430 0.257900 BFGS: 3927 17:05:57 0.808677 0.256183 BFGS: 3928 17:05:58 0.797996 0.254466 BFGS: 3929 17:05:58 0.787388 0.252749 BFGS: 3930 17:05:59 0.776853 0.251034 BFGS: 3931 17:05:59 0.766390 0.249319 BFGS: 3932 17:06:00 0.755999 0.247604 BFGS: 3933 17:06:00 0.745682 0.245890 BFGS: 3934 17:06:00 0.735436 0.244176 BFGS: 3935 17:06:01 0.725263 0.242463 BFGS: 3936 17:06:01 0.715163 0.240751 BFGS: 3937 17:06:02 0.705135 0.239039 BFGS: 3938 17:06:03 0.695179 0.237328 BFGS: 3939 17:06:03 0.685296 0.235617 BFGS: 3940 17:06:04 0.675485 0.233907 BFGS: 3941 17:06:04 0.665746 0.232198 BFGS: 3942 17:06:05 0.656080 0.230489 BFGS: 3943 17:06:05 0.646485 0.228780 BFGS: 3944 17:06:06 0.636963 0.227072 BFGS: 3945 17:06:07 0.627513 0.225365 BFGS: 3946 17:06:07 0.618135 0.223658 BFGS: 3947 17:06:08 0.608829 0.221952 BFGS: 3948 17:06:08 0.599595 0.220246 BFGS: 3949 17:06:09 0.590433 0.218541 BFGS: 3950 17:06:10 0.581343 0.216837 BFGS: 3951 17:06:10 0.572324 0.215133 BFGS: 3952 17:06:11 0.563378 0.213429 BFGS: 3953 17:06:11 0.554504 0.211727 BFGS: 3954 17:06:12 0.545701 0.210024 BFGS: 3955 17:06:12 0.536970 0.208322 BFGS: 3956 17:06:13 0.528311 0.206621 BFGS: 3957 17:06:14 0.519724 0.204921 BFGS: 3958 17:06:14 0.511208 0.203220 BFGS: 3959 17:06:15 0.502764 0.201521 BFGS: 3960 17:06:16 0.494391 0.199822 BFGS: 3961 17:06:16 0.486091 0.198123 BFGS: 3962 17:06:16 0.477861 0.196425 BFGS: 3963 17:06:17 0.469703 0.194728 BFGS: 3964 17:06:17 0.461617 0.193031 BFGS: 3965 17:06:18 0.453602 0.191335 BFGS: 3966 17:06:19 0.445659 0.189639 BFGS: 3967 17:06:19 0.437787 0.187944 BFGS: 3968 17:06:20 0.429986 0.186249 BFGS: 3969 17:06:20 0.422256 0.184555 BFGS: 3970 17:06:21 0.414598 0.182862 BFGS: 3971 17:06:22 0.407011 0.181169 BFGS: 3972 17:06:22 0.399495 0.179476 BFGS: 3973 17:06:23 0.392051 0.177784 BFGS: 3974 17:06:24 0.384677 0.176093 BFGS: 3975 17:06:24 0.377375 0.174402 BFGS: 3976 17:06:25 0.370144 0.172712 BFGS: 3977 17:06:26 0.362984 0.171022 BFGS: 3978 17:06:27 0.355895 0.169332 BFGS: 3979 17:06:27 0.348876 0.167644 BFGS: 3980 17:06:28 0.341929 0.165956 BFGS: 3981 17:06:28 0.335053 0.164268 BFGS: 3982 17:06:29 0.328247 0.162581 BFGS: 3983 17:06:29 0.321513 0.160894 BFGS: 3984 17:06:30 0.314849 0.159208 BFGS: 3985 17:06:30 0.308256 0.157522 BFGS: 3986 17:06:31 0.301734 0.155837 BFGS: 3987 17:06:31 0.295282 0.154153 BFGS: 3988 17:06:32 0.288902 0.152469 BFGS: 3989 17:06:32 0.282591 0.150786 BFGS: 3990 17:06:33 0.276352 0.149103 BFGS: 3991 17:06:34 0.270183 0.147420 BFGS: 3992 17:06:34 0.264084 0.145738 BFGS: 3993 17:06:35 0.258057 0.144057 BFGS: 3994 17:06:36 0.252099 0.142376 BFGS: 3995 17:06:36 0.246212 0.140696 BFGS: 3996 17:06:37 0.240396 0.139016 BFGS: 3997 17:06:38 0.234650 0.137337 BFGS: 3998 17:06:38 0.228974 0.135658 BFGS: 3999 17:06:39 0.223368 0.133980 BFGS: 4000 17:06:40 0.217833 0.132302 BFGS: 4001 17:06:40 0.212368 0.130625 BFGS: 4002 17:06:41 0.206974 0.128948 BFGS: 4003 17:06:41 0.201649 0.127272 BFGS: 4004 17:06:42 0.196395 0.125596 BFGS: 4005 17:06:42 0.191211 0.123921 BFGS: 4006 17:06:43 0.186097 0.122246 BFGS: 4007 17:06:44 0.181053 0.120572 BFGS: 4008 17:06:44 0.176079 0.118898 BFGS: 4009 17:06:45 0.171175 0.117225 BFGS: 4010 17:06:45 0.166341 0.115553 BFGS: 4011 17:06:46 0.161577 0.113880 BFGS: 4012 17:06:47 0.156883 0.112209 BFGS: 4013 17:06:47 0.152259 0.110538 BFGS: 4014 17:06:48 0.147705 0.108867 BFGS: 4015 17:06:48 0.143220 0.107197 BFGS: 4016 17:06:49 0.138806 0.105527 BFGS: 4017 17:06:49 0.134461 0.103858 BFGS: 4018 17:06:50 0.130186 0.102189 BFGS: 4019 17:06:50 0.125980 0.100521 BFGS: 4020 17:06:51 0.121844 0.098853 BFGS: 4021 17:06:52 0.117778 0.097186 BFGS: 4022 17:06:52 0.113781 0.095519 BFGS: 4023 17:06:53 0.109854 0.093853 BFGS: 4024 17:06:54 0.105997 0.092187 BFGS: 4025 17:06:54 0.102209 0.090521 BFGS: 4026 17:06:54 0.098490 0.088856 BFGS: 4027 17:06:55 0.094841 0.087192 BFGS: 4028 17:06:55 0.091261 0.085528 BFGS: 4029 17:06:56 0.087751 0.083864 BFGS: 4030 17:06:56 0.084310 0.082201 BFGS: 4031 17:06:57 0.080938 0.080539 BFGS: 4032 17:06:57 0.077636 0.078876 BFGS: 4033 17:06:58 0.074403 0.077215 BFGS: 4034 17:06:58 0.071239 0.075553 BFGS: 4035 17:06:59 0.068144 0.073893 BFGS: 4036 17:06:59 0.065119 0.072232 BFGS: 4037 17:07:00 0.062162 0.070572 BFGS: 4038 17:07:00 0.059275 0.068913 BFGS: 4039 17:07:01 0.056457 0.067254 BFGS: 4040 17:07:01 0.053707 0.065595 BFGS: 4041 17:07:02 0.051027 0.063937 BFGS: 4042 17:07:02 0.048416 0.062279 BFGS: 4043 17:07:03 0.045874 0.060622 BFGS: 4044 17:07:03 0.043400 0.058965 BFGS: 4045 17:07:04 0.040996 0.057308 BFGS: 4046 17:07:04 0.038660 0.055652 BFGS: 4047 17:07:05 0.036394 0.053996 BFGS: 4048 17:07:05 0.034196 0.052341 BFGS: 4049 17:07:06 0.032066 0.050686 BFGS: 4050 17:07:07 0.030006 0.049031 BFGS: 4051 17:07:07 0.028014 0.047377 BFGS: 4052 17:07:08 0.026091 0.045723 BFGS: 4053 17:07:08 0.024237 0.044069 BFGS: 4054 17:07:09 0.022451 0.042416 BFGS: 4055 17:07:10 0.020733 0.040763 BFGS: 4056 17:07:11 0.019085 0.039110 BFGS: 4057 17:07:11 0.017504 0.037458 BFGS: 4058 17:07:12 0.015993 0.035806 BFGS: 4059 17:07:12 0.014549 0.034154 BFGS: 4060 17:07:13 0.013175 0.032503 BFGS: 4061 17:07:13 0.011868 0.030852 BFGS: 4062 17:07:14 0.010630 0.029201 BFGS: 4063 17:07:14 0.009461 0.027550 BFGS: 4064 17:07:15 0.008359 0.025899 BFGS: 4065 17:07:15 0.007326 0.024249 BFGS: 4066 17:07:15 0.006361 0.022599 BFGS: 4067 17:07:16 0.005465 0.020949 BFGS: 4068 17:07:16 0.004636 0.019299 BFGS: 4069 17:07:17 0.003876 0.017649 BFGS: 4070 17:07:18 0.003184 0.015999 BFGS: 4071 17:07:19 0.002560 0.014348 BFGS: 4072 17:07:20 0.002004 0.012698 BFGS: 4073 17:07:20 0.001516 0.011047 BFGS: 4074 17:07:21 0.001096 0.009397 BFGS: 4075 17:07:21 0.000744 0.007745 BFGS: 4076 17:07:22 0.000460 0.006093 BFGS: 4077 17:07:22 0.000244 0.004439 BFGS: 4078 17:07:23 0.000096 0.002784 BFGS: 4079 17:07:23 0.000016 0.001125 BFGS: 4080 17:07:24 0.000000 0.000169 BFGS: 4081 17:07:24 0.000000 0.000141 BFGS: 4082 17:07:25 -0.000000 0.000000 BFGS: 4083 17:07:25 -0.000000 0.000000 Minimization converged after 4083 steps. Maximum force component: 4.847807310352837e-13 eV/Angstrom Maximum stress component: 1.6030646581628311e-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 1.24274115e-32] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.73928731e-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([[36.84019828707567, -9.845323996672805e-32, -2.1730860994353398e-32], [-1.8047023671467742e-31, 36.84019828707567, 1.9977166663776357e-18], [2.1601347459756256e-32, 1.9977166663776753e-18, 36.84019828707567]]) 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] [ 5.74324677e-14 5.74324677e-14 4.84780731e-13] [-5.74324677e-14 -5.74324677e-14 4.84780731e-13] [-5.74324677e-14 5.74324677e-14 -4.84780731e-13] [ 5.74324677e-14 -5.74324677e-14 -4.84780731e-13] [ 4.84780731e-13 5.74324677e-14 5.74324677e-14] [ 4.84780731e-13 -5.74324677e-14 -5.74324677e-14] [-4.84780731e-13 -5.74324677e-14 5.74324677e-14] [-4.84780731e-13 5.74324677e-14 -5.74324677e-14] [ 5.74324677e-14 4.84780731e-13 5.74324677e-14] [-5.74324677e-14 4.84780731e-13 -5.74324677e-14] [ 5.74324677e-14 -4.84780731e-13 -5.74324677e-14] [-5.74324677e-14 -4.84780731e-13 5.74324677e-14] [ 5.74324677e-14 5.74324677e-14 -4.84780731e-13] [-5.74324677e-14 -5.74324677e-14 -4.84780731e-13] [ 5.74324677e-14 -5.74324677e-14 4.84780731e-13] [-5.74324677e-14 5.74324677e-14 4.84780731e-13] [ 5.74324677e-14 4.84780731e-13 -5.74324677e-14] [-5.74324677e-14 4.84780731e-13 5.74324677e-14] [-5.74324677e-14 -4.84780731e-13 -5.74324677e-14] [ 5.74324677e-14 -4.84780731e-13 5.74324677e-14] [ 4.84780731e-13 5.74324677e-14 -5.74324677e-14] [ 4.84780731e-13 -5.74324677e-14 5.74324677e-14] [-4.84780731e-13 5.74324677e-14 5.74324677e-14] [-4.84780731e-13 -5.74324677e-14 -5.74324677e-14] [ 5.74324677e-14 5.74324677e-14 -4.84780731e-13] [ 5.74324677e-14 -5.74324677e-14 4.84780731e-13] [-5.74324677e-14 5.74324677e-14 4.84780731e-13] [-4.84780731e-13 5.74324677e-14 5.74324677e-14] [ 4.84780731e-13 5.74324677e-14 -5.74324677e-14] [ 4.84780731e-13 -5.74324677e-14 5.74324677e-14] [ 5.74324677e-14 -4.84780731e-13 5.74324677e-14] [-5.74324677e-14 4.84780731e-13 5.74324677e-14] [ 5.74324677e-14 4.84780731e-13 -5.74324677e-14] [-5.74324677e-14 -5.74324677e-14 4.84780731e-13] [-5.74324677e-14 5.74324677e-14 -4.84780731e-13] [ 5.74324677e-14 -5.74324677e-14 -4.84780731e-13] [-5.74324677e-14 -4.84780731e-13 5.74324677e-14] [ 5.74324677e-14 -4.84780731e-13 -5.74324677e-14] [-5.74324677e-14 4.84780731e-13 -5.74324677e-14] [-4.84780731e-13 -5.74324677e-14 5.74324677e-14] [-4.84780731e-13 5.74324677e-14 -5.74324677e-14] [ 4.84780731e-13 -5.74324677e-14 -5.74324677e-14] [ 5.74324677e-14 5.74324677e-14 4.84780731e-13] [-5.74324677e-14 -5.74324677e-14 4.84780731e-13] [-5.74324677e-14 5.74324677e-14 -4.84780731e-13] [ 4.84780731e-13 5.74324677e-14 5.74324677e-14] [-4.84780731e-13 -5.74324677e-14 5.74324677e-14] [-4.84780731e-13 5.74324677e-14 -5.74324677e-14] [ 5.74324677e-14 4.84780731e-13 5.74324677e-14] [-5.74324677e-14 4.84780731e-13 -5.74324677e-14] [-5.74324677e-14 -4.84780731e-13 5.74324677e-14] [ 5.74324677e-14 5.74324677e-14 -4.84780731e-13] [-5.74324677e-14 -5.74324677e-14 -4.84780731e-13] [ 5.74324677e-14 -5.74324677e-14 4.84780731e-13] [ 5.74324677e-14 4.84780731e-13 -5.74324677e-14] [-5.74324677e-14 -4.84780731e-13 -5.74324677e-14] [ 5.74324677e-14 -4.84780731e-13 5.74324677e-14] [ 4.84780731e-13 5.74324677e-14 -5.74324677e-14] [ 4.84780731e-13 -5.74324677e-14 5.74324677e-14] [-4.84780731e-13 -5.74324677e-14 -5.74324677e-14] [ 5.74324677e-14 5.74324677e-14 -4.84780731e-13] [ 5.74324677e-14 -5.74324677e-14 4.84780731e-13] [ 4.84780731e-13 5.74324677e-14 -5.74324677e-14] [ 4.84780731e-13 -5.74324677e-14 5.74324677e-14] [ 5.74324677e-14 -4.84780731e-13 5.74324677e-14] [ 5.74324677e-14 4.84780731e-13 -5.74324677e-14] [-5.74324677e-14 -5.74324677e-14 4.84780731e-13] [-5.74324677e-14 5.74324677e-14 -4.84780731e-13] [-5.74324677e-14 -4.84780731e-13 5.74324677e-14] [-5.74324677e-14 4.84780731e-13 -5.74324677e-14] [-4.84780731e-13 -5.74324677e-14 5.74324677e-14] [-4.84780731e-13 5.74324677e-14 -5.74324677e-14] [ 5.74324677e-14 5.74324677e-14 4.84780731e-13] [ 5.74324677e-14 -5.74324677e-14 -4.84780731e-13] [ 4.84780731e-13 5.74324677e-14 5.74324677e-14] [ 4.84780731e-13 -5.74324677e-14 -5.74324677e-14] [ 5.74324677e-14 4.84780731e-13 5.74324677e-14] [ 5.74324677e-14 -4.84780731e-13 -5.74324677e-14] [-5.74324677e-14 -5.74324677e-14 -4.84780731e-13] [-5.74324677e-14 5.74324677e-14 4.84780731e-13] [-5.74324677e-14 4.84780731e-13 5.74324677e-14] [-5.74324677e-14 -4.84780731e-13 -5.74324677e-14] [-4.84780731e-13 5.74324677e-14 5.74324677e-14] [-4.84780731e-13 -5.74324677e-14 -5.74324677e-14] [-5.74324677e-14 5.74324677e-14 4.84780731e-13] [-4.84780731e-13 5.74324677e-14 5.74324677e-14] [-5.74324677e-14 4.84780731e-13 5.74324677e-14] [ 5.74324677e-14 -5.74324677e-14 -4.84780731e-13] [ 5.74324677e-14 -4.84780731e-13 -5.74324677e-14] [ 4.84780731e-13 -5.74324677e-14 -5.74324677e-14] [ 5.74324677e-14 5.74324677e-14 4.84780731e-13] [ 4.84780731e-13 5.74324677e-14 5.74324677e-14] [ 5.74324677e-14 4.84780731e-13 5.74324677e-14] [-5.74324677e-14 -5.74324677e-14 -4.84780731e-13] [-5.74324677e-14 -4.84780731e-13 -5.74324677e-14] [-4.84780731e-13 -5.74324677e-14 -5.74324677e-14]] stress = [-1.60306466e-15 -1.60306466e-15 -1.60306466e-15 -3.33912612e-34 4.84367806e-35 1.06803743e-53] energy per atom = -2.7429039431915633e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0