element(s): ['Al', 'Ca', 'O', 'Si'] AFLOW prototype label: A2B3C12D3_cI160_230_a_c_h_d Parameter names: ['a', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9655', '0.46199801', '0.955258', '0.15124291'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.125 0. 0.25 ] [0.96199801 0.455258 0.65124291] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[11.9655, 0, 0], [0, 11.9655, 0], [0, 0, 11.9655]] ========================================= Step Time Energy fmax BFGS: 0 15:57:51 -1179.440025 21.9378 BFGS: 1 15:57:52 -1252.391682 9.4298 BFGS: 2 15:57:54 -1274.395794 3.8200 BFGS: 3 15:57:56 -1279.781637 3.3761 BFGS: 4 15:57:59 -1282.603930 3.5660 BFGS: 5 15:58:02 -1284.662874 3.7219 BFGS: 6 15:58:06 -1286.299630 3.8525 BFGS: 7 15:58:09 -1287.663737 3.9465 BFGS: 8 15:58:12 -1288.848932 4.0161 BFGS: 9 15:58:15 -1289.917389 4.0665 BFGS: 10 15:58:18 -1290.908208 4.1027 BFGS: 11 15:58:20 -1291.846036 4.1283 BFGS: 12 15:58:22 -1292.746915 4.1456 BFGS: 13 15:58:24 -1293.625111 4.1627 BFGS: 14 15:58:26 -1294.487048 4.1685 BFGS: 15 15:58:28 -1295.336438 4.1706 BFGS: 16 15:58:30 -1296.177533 4.1697 BFGS: 17 15:58:32 -1297.014394 4.1672 BFGS: 18 15:58:35 -1297.850013 4.1619 BFGS: 19 15:58:36 -1298.687307 4.1560 BFGS: 20 15:58:40 -1299.528937 4.1479 BFGS: 21 15:58:42 -1300.377209 4.1393 BFGS: 22 15:58:44 -1301.240109 4.1298 BFGS: 23 15:58:47 -1302.125739 4.1196 BFGS: 24 15:58:48 -1303.042945 4.1089 BFGS: 25 15:58:50 -1304.002174 4.0990 BFGS: 26 15:58:52 -1305.016066 4.0914 BFGS: 27 15:58:53 -1306.098530 4.0824 BFGS: 28 15:58:56 -1307.270592 4.0744 BFGS: 29 15:58:57 -1308.558536 4.0685 BFGS: 30 15:58:59 -1309.996245 4.0663 BFGS: 31 15:59:01 -1311.627658 4.0695 BFGS: 32 15:59:04 -1313.509652 4.0807 BFGS: 33 15:59:06 -1315.715414 4.1031 BFGS: 34 15:59:07 -1318.338264 4.1408 BFGS: 35 15:59:09 -1321.495917 4.2002 BFGS: 36 15:59:13 -1325.332989 4.2858 BFGS: 37 15:59:14 -1330.024111 4.4058 BFGS: 38 15:59:15 -1335.769318 4.5686 BFGS: 39 15:59:17 -1342.785355 4.7825 BFGS: 40 15:59:19 -1351.289597 5.0551 BFGS: 41 15:59:20 -1361.481776 5.3931 BFGS: 42 15:59:23 -1373.544666 5.7924 BFGS: 43 15:59:25 -1387.717034 6.2657 BFGS: 44 15:59:27 -1404.062996 6.8048 BFGS: 45 15:59:30 -1422.904600 7.4066 BFGS: 46 15:59:32 -1444.842467 8.0709 BFGS: 47 15:59:36 -1470.952797 8.7981 BFGS: 48 15:59:38 -1502.787763 9.5614 BFGS: 49 15:59:40 -1541.050004 10.2387 BFGS: 50 15:59:43 -1578.238195 10.4857 BFGS: 51 15:59:45 -1598.164808 10.1605 BFGS: 52 15:59:47 -1608.923826 10.0717 BFGS: 53 15:59:49 -1618.439624 10.1587 BFGS: 54 15:59:52 -1626.728349 10.2841 BFGS: 55 15:59:56 -1633.783448 10.4005 BFGS: 56 15:59:58 -1639.914187 10.4980 BFGS: 57 16:00:01 -1645.434682 10.5843 BFGS: 58 16:00:03 -1650.488367 10.6598 BFGS: 59 16:00:05 -1655.199185 10.7274 BFGS: 60 16:00:07 -1659.648752 10.7888 BFGS: 61 16:00:09 -1663.893254 10.8454 BFGS: 62 16:00:11 -1667.972961 10.8982 BFGS: 63 16:00:13 -1671.917755 10.9479 BFGS: 64 16:00:15 -1675.750465 10.9949 BFGS: 65 16:00:19 -1679.488972 11.0397 BFGS: 66 16:00:20 -1683.147598 11.0827 BFGS: 67 16:00:24 -1686.738050 11.1241 BFGS: 68 16:00:27 -1690.270086 11.1642 BFGS: 69 16:00:28 -1693.752005 11.2032 BFGS: 70 16:00:30 -1697.191017 11.2412 BFGS: 71 16:00:31 -1700.593541 11.2784 BFGS: 72 16:00:33 -1703.965459 11.3151 BFGS: 73 16:00:34 -1707.313301 11.3561 BFGS: 74 16:00:35 -1710.639862 11.3916 BFGS: 75 16:00:38 -1713.949808 11.4270 BFGS: 76 16:00:39 -1717.251917 11.4627 BFGS: 77 16:00:40 -1720.550772 11.4988 BFGS: 78 16:00:41 -1723.848219 11.5354 BFGS: 79 16:00:44 -1727.145399 11.5723 BFGS: 80 16:00:46 -1730.443057 11.6096 BFGS: 81 16:00:47 -1733.741675 11.6471 BFGS: 82 16:00:50 -1737.042526 11.6802 BFGS: 83 16:00:51 -1740.349043 11.7182 BFGS: 84 16:00:53 -1743.656973 11.7564 BFGS: 85 16:00:56 -1746.966168 11.7949 BFGS: 86 16:00:57 -1750.276410 11.8336 BFGS: 87 16:00:59 -1753.587408 11.8726 BFGS: 88 16:01:01 -1756.898800 11.9118 BFGS: 89 16:01:03 -1760.210146 11.9511 BFGS: 90 16:01:05 -1763.520932 11.9907 BFGS: 91 16:01:06 -1766.830685 12.0326 BFGS: 92 16:01:08 -1770.139517 12.0663 BFGS: 93 16:01:10 -1773.451859 12.1062 BFGS: 94 16:01:12 -1776.761068 12.1512 BFGS: 95 16:01:14 -1780.068485 12.1914 BFGS: 96 16:01:15 -1783.369747 12.2317 BFGS: 97 16:01:17 -1786.663945 12.2720 BFGS: 98 16:01:19 -1789.950024 12.3124 BFGS: 99 16:01:22 -1793.226790 12.3526 BFGS: 100 16:01:23 -1796.492930 12.3928 BFGS: 101 16:01:24 -1799.747021 12.4327 BFGS: 102 16:01:26 -1802.988791 12.4694 BFGS: 103 16:01:27 -1806.221255 12.5088 BFGS: 104 16:01:29 -1809.436944 12.5511 BFGS: 105 16:01:31 -1812.633776 12.5899 BFGS: 106 16:01:33 -1815.809756 12.6282 BFGS: 107 16:01:35 -1818.963065 12.6660 BFGS: 108 16:01:37 -1822.091852 12.7032 BFGS: 109 16:01:39 -1825.194255 12.7396 BFGS: 110 16:01:42 -1828.268426 12.7753 BFGS: 111 16:01:44 -1831.312670 12.8140 BFGS: 112 16:01:47 -1834.325297 12.8489 BFGS: 113 16:01:49 -1837.304934 12.8819 BFGS: 114 16:01:51 -1840.249695 12.9138 BFGS: 115 16:01:55 -1843.158198 12.9447 BFGS: 116 16:01:55 -1846.029238 12.9744 BFGS: 117 16:01:57 -1848.861805 13.0030 BFGS: 118 16:01:58 -1851.655102 13.0303 BFGS: 119 16:02:00 -1854.408560 13.0564 BFGS: 120 16:02:04 -1857.122149 13.0858 BFGS: 121 16:02:06 -1859.795957 13.1094 BFGS: 122 16:02:08 -1862.429733 13.1317 BFGS: 123 16:02:09 -1865.023826 13.1528 BFGS: 124 16:02:11 -1867.578804 13.1727 BFGS: 125 16:02:12 -1870.095436 13.1914 BFGS: 126 16:02:14 -1872.574675 13.2089 BFGS: 127 16:02:15 -1875.017630 13.2253 BFGS: 128 16:02:17 -1877.425543 13.2405 BFGS: 129 16:02:19 -1879.799765 13.2547 BFGS: 130 16:02:21 -1882.141727 13.2679 BFGS: 131 16:02:23 -1884.452915 13.2801 BFGS: 132 16:02:24 -1886.734850 13.2915 BFGS: 133 16:02:25 -1888.989062 13.3019 BFGS: 134 16:02:28 -1891.217076 13.3115 BFGS: 135 16:02:30 -1893.420388 13.3204 BFGS: 136 16:02:32 -1895.600458 13.3286 BFGS: 137 16:02:34 -1897.758694 13.3361 BFGS: 138 16:02:35 -1899.896444 13.3429 BFGS: 139 16:02:36 -1902.014990 13.3492 BFGS: 140 16:02:39 -1904.115724 13.3612 BFGS: 141 16:02:41 -1906.199896 13.3664 BFGS: 142 16:02:43 -1908.268242 13.3711 BFGS: 143 16:02:45 -1910.321745 13.3753 BFGS: 144 16:02:46 -1912.361317 13.3791 BFGS: 145 16:02:47 -1914.387796 13.3825 BFGS: 146 16:02:50 -1916.401953 13.3855 BFGS: 147 16:02:51 -1918.404491 13.3882 BFGS: 148 16:02:53 -1920.396051 13.3904 BFGS: 149 16:02:55 -1922.377211 13.3924 BFGS: 150 16:02:58 -1924.348527 13.3950 BFGS: 151 16:02:59 -1926.310759 13.3963 BFGS: 152 16:03:01 -1928.264027 13.3983 BFGS: 153 16:03:02 -1930.208975 13.3990 BFGS: 154 16:03:05 -1932.145605 13.3994 BFGS: 155 16:03:06 -1934.074214 13.3995 BFGS: 156 16:03:08 -1935.996188 13.4044 BFGS: 157 16:03:11 -1937.911617 13.4039 BFGS: 158 16:03:12 -1939.819572 13.4032 BFGS: 159 16:03:13 -1941.720237 13.4022 BFGS: 160 16:03:15 -1943.613764 13.4010 BFGS: 161 16:03:16 -1945.500278 13.3995 BFGS: 162 16:03:18 -1947.379881 13.3977 BFGS: 163 16:03:19 -1949.252672 13.3958 BFGS: 164 16:03:20 -1951.118691 13.3934 BFGS: 165 16:03:21 -1952.978024 13.3918 BFGS: 166 16:03:23 -1954.830910 13.3889 BFGS: 167 16:03:25 -1956.677099 13.3857 BFGS: 168 16:03:27 -1958.516817 13.3833 BFGS: 169 16:03:28 -1960.349925 13.3795 BFGS: 170 16:03:29 -1962.176611 13.3800 BFGS: 171 16:03:31 -1963.996558 13.3757 BFGS: 172 16:03:34 -1965.809719 13.3710 BFGS: 173 16:03:36 -1967.616065 13.3660 BFGS: 174 16:03:37 -1969.415564 13.3607 BFGS: 175 16:03:37 -1971.208179 13.3551 BFGS: 176 16:03:40 -1972.993871 13.3491 BFGS: 177 16:03:41 -1974.772596 13.3429 BFGS: 178 16:03:43 -1976.546374 13.3427 BFGS: 179 16:03:44 -1978.314386 13.3357 BFGS: 180 16:03:47 -1980.075080 13.3284 BFGS: 181 16:03:50 -1981.828445 13.3207 BFGS: 182 16:03:53 -1983.574466 13.3127 BFGS: 183 16:03:57 -1985.313123 13.3044 BFGS: 184 16:04:02 -1987.044395 13.2958 BFGS: 185 16:04:07 -1988.768272 13.2878 BFGS: 186 16:04:09 -1990.484827 13.2784 BFGS: 187 16:04:13 -1992.193943 13.2687 BFGS: 188 16:04:15 -1993.895600 13.2586 BFGS: 189 16:04:18 -1995.589775 13.2481 BFGS: 190 16:04:20 -1997.276451 13.2372 BFGS: 191 16:04:21 -1998.955612 13.2260 BFGS: 192 16:04:23 -2000.627246 13.2144 BFGS: 193 16:04:27 -2002.291342 13.2024 BFGS: 194 16:04:31 -2003.947934 13.1869 BFGS: 195 16:04:32 -2005.598541 13.1787 BFGS: 196 16:04:35 -2007.241237 13.1656 BFGS: 197 16:04:37 -2008.876360 13.1521 BFGS: 198 16:04:39 -2010.503914 13.1382 BFGS: 199 16:04:41 -2012.123907 13.1239 BFGS: 200 16:04:43 -2013.736353 13.1092 BFGS: 201 16:04:44 -2015.341279 13.0943 BFGS: 202 16:04:46 -2016.938696 13.0788 BFGS: 203 16:04:47 -2018.528623 13.0629 BFGS: 204 16:04:49 -2020.111086 13.0466 BFGS: 205 16:04:50 -2021.686112 13.0299 BFGS: 206 16:04:51 -2023.253734 13.0127 BFGS: 207 16:04:53 -2024.813984 12.9952 BFGS: 208 16:04:54 -2026.366899 12.9773 BFGS: 209 16:04:55 -2027.912536 12.9609 BFGS: 210 16:04:57 -2029.451090 12.9422 BFGS: 211 16:04:58 -2030.982440 12.9230 BFGS: 212 16:04:59 -2032.506631 12.9034 BFGS: 213 16:05:02 -2034.023709 12.8835 BFGS: 214 16:05:03 -2035.533719 12.8630 BFGS: 215 16:05:04 -2037.036713 12.8422 BFGS: 216 16:05:06 -2038.532740 12.8210 BFGS: 217 16:05:08 -2040.021854 12.7993 BFGS: 218 16:05:11 -2041.504184 12.7823 BFGS: 219 16:05:15 -2042.979831 12.7599 BFGS: 220 16:05:18 -2044.448787 12.7370 BFGS: 221 16:05:23 -2045.911100 12.7137 BFGS: 222 16:05:27 -2047.366824 12.6900 BFGS: 223 16:05:33 -2048.816012 12.6659 BFGS: 224 16:05:39 -2050.259053 12.6446 BFGS: 225 16:05:41 -2051.695639 12.6196 BFGS: 226 16:05:47 -2053.125869 12.5942 BFGS: 227 16:05:51 -2054.549800 12.5684 BFGS: 228 16:05:54 -2055.967489 12.5421 BFGS: 229 16:05:56 -2057.378993 12.5154 BFGS: 230 16:05:58 -2058.784372 12.4883 BFGS: 231 16:06:00 -2060.183685 12.4608 BFGS: 232 16:06:03 -2061.576993 12.4328 BFGS: 233 16:06:05 -2062.964355 12.4044 BFGS: 234 16:06:07 -2064.345834 12.3755 BFGS: 235 16:06:09 -2065.721490 12.3463 BFGS: 236 16:06:11 -2067.091386 12.3166 BFGS: 237 16:06:13 -2068.455582 12.2864 BFGS: 238 16:06:15 -2069.814141 12.2558 BFGS: 239 16:06:17 -2071.167125 12.2248 BFGS: 240 16:06:19 -2072.514596 12.1933 BFGS: 241 16:06:22 -2073.856617 12.1614 BFGS: 242 16:06:25 -2075.193249 12.1291 BFGS: 243 16:06:26 -2076.524556 12.0963 BFGS: 244 16:06:28 -2077.850662 12.0641 BFGS: 245 16:06:30 -2079.171563 12.0304 BFGS: 246 16:06:32 -2080.487331 11.9963 BFGS: 247 16:06:33 -2081.798028 11.9617 BFGS: 248 16:06:34 -2083.103714 11.9267 BFGS: 249 16:06:35 -2084.404451 11.8912 BFGS: 250 16:06:37 -2085.700298 11.8553 BFGS: 251 16:06:41 -2086.991316 11.8189 BFGS: 252 16:06:42 -2088.277565 11.7821 BFGS: 253 16:06:44 -2089.559106 11.7448 BFGS: 254 16:06:45 -2090.835998 11.7070 BFGS: 255 16:06:46 -2092.108302 11.6688 BFGS: 256 16:06:48 -2093.376187 11.6322 BFGS: 257 16:06:50 -2094.639568 11.5931 BFGS: 258 16:06:52 -2095.898559 11.5535 BFGS: 259 16:06:53 -2097.153341 11.5185 BFGS: 260 16:06:54 -2098.404085 11.4780 BFGS: 261 16:06:56 -2099.650651 11.4371 BFGS: 262 16:06:56 -2100.893454 11.3999 BFGS: 263 16:06:57 -2102.132262 11.3580 BFGS: 264 16:06:58 -2103.366997 11.3156 BFGS: 265 16:07:00 -2104.597716 11.2727 BFGS: 266 16:07:01 -2105.824477 11.2293 BFGS: 267 16:07:02 -2107.047336 11.1855 BFGS: 268 16:07:03 -2108.266372 11.1459 BFGS: 269 16:07:04 -2109.481604 11.1011 BFGS: 270 16:07:05 -2110.693151 11.0558 BFGS: 271 16:07:06 -2111.901065 11.0101 BFGS: 272 16:07:07 -2113.105529 10.9690 BFGS: 273 16:07:10 -2114.306433 10.9226 BFGS: 274 16:07:11 -2115.503919 10.8754 BFGS: 275 16:07:12 -2116.698018 10.8277 BFGS: 276 16:07:14 -2117.888774 10.7795 BFGS: 277 16:07:15 -2119.076232 10.7308 BFGS: 278 16:07:18 -2120.260435 10.6815 BFGS: 279 16:07:20 -2121.441429 10.6318 BFGS: 280 16:07:21 -2122.619258 10.5816 BFGS: 281 16:07:22 -2123.793968 10.5308 BFGS: 282 16:07:25 -2124.965604 10.4796 BFGS: 283 16:07:27 -2126.134210 10.4278 BFGS: 284 16:07:29 -2127.299830 10.3755 BFGS: 285 16:07:30 -2128.462510 10.3227 BFGS: 286 16:07:31 -2129.622293 10.2693 BFGS: 287 16:07:33 -2130.779223 10.2155 BFGS: 288 16:07:34 -2131.933342 10.1611 BFGS: 289 16:07:36 -2133.084694 10.1062 BFGS: 290 16:07:38 -2134.233320 10.0507 BFGS: 291 16:07:39 -2135.379263 9.9947 BFGS: 292 16:07:41 -2136.522562 9.9382 BFGS: 293 16:07:42 -2137.663259 9.8812 BFGS: 294 16:07:45 -2138.801904 9.8274 BFGS: 295 16:07:47 -2139.937696 9.7693 BFGS: 296 16:07:52 -2141.071012 9.7106 BFGS: 297 16:07:53 -2142.201887 9.6514 BFGS: 298 16:07:58 -2143.330356 9.5916 BFGS: 299 16:08:02 -2144.456453 9.5313 BFGS: 300 16:08:07 -2145.580212 9.4705 BFGS: 301 16:08:10 -2146.701665 9.4090 BFGS: 302 16:08:14 -2147.820930 9.3494 BFGS: 303 16:08:22 -2148.937960 9.2868 BFGS: 304 16:08:27 -2150.052811 9.2270 BFGS: 305 16:08:29 -2151.165367 9.1634 BFGS: 306 16:08:35 -2152.275853 9.0992 BFGS: 307 16:08:42 -2153.384287 9.0344 BFGS: 308 16:08:48 -2154.490779 8.9706 BFGS: 309 16:08:54 -2155.595179 8.9046 BFGS: 310 16:08:57 -2156.697577 8.8381 BFGS: 311 16:09:01 -2157.797986 8.7709 BFGS: 312 16:09:10 -2158.896420 8.7741 BFGS: 313 16:09:18 -2159.992892 8.7816 BFGS: 314 16:09:22 -2161.087415 8.7883 BFGS: 315 16:09:25 -2162.179998 8.7942 BFGS: 316 16:09:27 -2163.270653 8.7992 BFGS: 317 16:09:30 -2164.359387 8.8034 BFGS: 318 16:09:32 -2165.446208 8.8068 BFGS: 319 16:09:36 -2166.531121 8.8092 BFGS: 320 16:09:39 -2167.614131 8.8108 BFGS: 321 16:09:41 -2168.695239 8.8115 BFGS: 322 16:09:44 -2169.774447 8.8112 BFGS: 323 16:09:48 -2170.851753 8.8100 BFGS: 324 16:09:50 -2171.927154 8.8078 BFGS: 325 16:09:55 -2173.000662 8.8050 BFGS: 326 16:09:58 -2174.072293 8.8009 BFGS: 327 16:10:01 -2175.141999 8.7957 BFGS: 328 16:10:06 -2176.209770 8.7895 BFGS: 329 16:10:11 -2177.275590 8.7821 BFGS: 330 16:10:13 -2178.339445 8.7738 BFGS: 331 16:10:16 -2179.401314 8.7642 BFGS: 332 16:10:20 -2180.461177 8.7536 BFGS: 333 16:10:22 -2181.519009 8.7418 BFGS: 334 16:10:24 -2182.574784 8.7288 BFGS: 335 16:10:26 -2183.628473 8.7146 BFGS: 336 16:10:27 -2184.680042 8.6992 BFGS: 337 16:10:28 -2185.729457 8.6825 BFGS: 338 16:10:28 -2186.777327 8.6648 BFGS: 339 16:10:29 -2187.822358 8.6460 BFGS: 340 16:10:30 -2188.865152 8.6258 BFGS: 341 16:10:31 -2189.905653 8.6041 BFGS: 342 16:10:32 -2190.943804 8.5810 BFGS: 343 16:10:35 -2191.979545 8.5565 BFGS: 344 16:10:38 -2193.012813 8.5304 BFGS: 345 16:10:39 -2194.044521 8.5035 BFGS: 346 16:10:41 -2195.072574 8.4749 BFGS: 347 16:10:42 -2196.098006 8.4446 BFGS: 348 16:10:43 -2197.120734 8.4127 BFGS: 349 16:10:44 -2198.140672 8.3791 BFGS: 350 16:10:45 -2199.157734 8.3439 BFGS: 351 16:10:46 -2200.171922 8.3073 BFGS: 352 16:10:47 -2201.182974 8.2685 BFGS: 353 16:10:49 -2202.190859 8.2280 BFGS: 354 16:10:51 -2203.195475 8.1857 BFGS: 355 16:10:51 -2204.196715 8.1415 BFGS: 356 16:10:53 -2205.194468 8.0954 BFGS: 357 16:10:55 -2206.188617 8.0474 BFGS: 358 16:10:57 -2207.179041 7.9974 BFGS: 359 16:10:59 -2208.165614 7.9454 BFGS: 360 16:11:02 -2209.148203 7.8913 BFGS: 361 16:11:07 -2210.126670 7.8351 BFGS: 362 16:11:09 -2211.100871 7.7767 BFGS: 363 16:11:11 -2212.070656 7.7161 BFGS: 364 16:11:13 -2213.035869 7.6532 BFGS: 365 16:11:14 -2213.996346 7.5880 BFGS: 366 16:11:15 -2214.951919 7.5203 BFGS: 367 16:11:17 -2215.902409 7.4503 BFGS: 368 16:11:20 -2216.847633 7.3777 BFGS: 369 16:11:21 -2217.787399 7.3025 BFGS: 370 16:11:22 -2218.721507 7.2246 BFGS: 371 16:11:27 -2219.649749 7.1440 BFGS: 372 16:11:28 -2220.571908 7.0606 BFGS: 373 16:11:30 -2221.487760 6.9742 BFGS: 374 16:11:32 -2222.397068 6.8849 BFGS: 375 16:11:34 -2223.299587 6.7925 BFGS: 376 16:11:35 -2224.195064 6.6969 BFGS: 377 16:11:37 -2225.083231 6.5980 BFGS: 378 16:11:40 -2225.963812 6.4957 BFGS: 379 16:11:41 -2226.836516 6.3898 BFGS: 380 16:11:42 -2227.701043 6.2803 BFGS: 381 16:11:43 -2228.557077 6.1670 BFGS: 382 16:11:45 -2229.404288 6.0497 BFGS: 383 16:11:45 -2230.242332 5.9283 BFGS: 384 16:11:46 -2231.070849 5.8026 BFGS: 385 16:11:47 -2231.889460 5.6724 BFGS: 386 16:11:49 -2232.697771 5.5374 BFGS: 387 16:11:51 -2233.495408 5.3977 BFGS: 388 16:11:55 -2234.281757 5.2525 BFGS: 389 16:11:57 -2235.056487 5.1017 BFGS: 390 16:12:00 -2235.819117 4.9450 BFGS: 391 16:12:01 -2236.569140 4.7821 BFGS: 392 16:12:04 -2237.306020 4.6124 BFGS: 393 16:12:05 -2238.029308 4.4379 BFGS: 394 16:12:07 -2238.738131 4.2538 BFGS: 395 16:12:09 -2239.432075 4.0609 BFGS: 396 16:12:10 -2240.110466 3.8584 BFGS: 397 16:12:12 -2240.772599 3.6451 BFGS: 398 16:12:13 -2241.417744 3.4197 BFGS: 399 16:12:14 -2242.045161 3.1802 BFGS: 400 16:12:15 -2242.655084 2.9298 BFGS: 401 16:12:16 -2243.245253 2.6578 BFGS: 402 16:12:17 -2243.816191 2.3602 BFGS: 403 16:12:19 -2244.368018 2.0288 BFGS: 404 16:12:21 -2244.902386 1.6486 BFGS: 405 16:12:23 -2245.427108 1.5386 BFGS: 406 16:12:26 -2245.954564 1.8360 BFGS: 407 16:12:28 -2246.257118 1.8749 BFGS: 408 16:12:30 -2246.617251 1.7867 BFGS: 409 16:12:32 -2246.894515 1.6690 BFGS: 410 16:12:34 -2247.138545 1.5404 BFGS: 411 16:12:35 -2247.358695 1.4066 BFGS: 412 16:12:36 -2247.557440 1.2705 BFGS: 413 16:12:37 -2247.735498 1.1334 BFGS: 414 16:12:39 -2247.893106 0.9960 BFGS: 415 16:12:40 -2248.030372 0.8590 BFGS: 416 16:12:43 -2248.147390 0.7225 BFGS: 417 16:12:45 -2248.244260 0.5867 BFGS: 418 16:12:47 -2248.321160 0.4582 BFGS: 419 16:12:48 -2248.378991 0.3236 BFGS: 420 16:12:50 -2248.416999 0.1901 BFGS: 421 16:12:51 -2248.435328 0.0575 BFGS: 422 16:12:52 -2248.437195 0.0027 BFGS: 423 16:12:53 -2248.437196 0.0021 BFGS: 424 16:12:54 -2248.437198 0.0012 BFGS: 425 16:12:56 -2248.437198 0.0009 BFGS: 426 16:12:57 -2248.437198 0.0003 BFGS: 427 16:12:58 -2248.437198 0.0001 BFGS: 428 16:12:59 -2248.437198 0.0000 BFGS: 429 16:13:01 -2248.437198 0.0000 BFGS: 430 16:13:02 -2248.437198 0.0000 BFGS: 431 16:13:03 -2248.437198 0.0000 BFGS: 432 16:13:03 -2248.437198 0.0000 BFGS: 433 16:13:05 -2248.437198 0.0000 Minimization converged after 433 steps. Maximum force component: 4.090674640181987e-09 eV/Angstrom Maximum stress component: 2.9708077415490287e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[1.99012761e-33 9.79168201e-33 1.12140280e-32] [5.00000000e-01 5.20606932e-33 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.06498166e-32] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 4.75145482e-32] [5.00000000e-01 3.07150383e-32 4.13866797e-32] [0.00000000e+00 3.62958354e-32 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [1.25000000e-01 0.00000000e+00 2.50000000e-01] [3.75000000e-01 1.76713057e-32 7.50000000e-01] [8.75000000e-01 5.00000000e-01 2.50000000e-01] [6.25000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.25000000e-01 0.00000000e+00] [7.50000000e-01 3.75000000e-01 0.00000000e+00] [2.50000000e-01 8.75000000e-01 5.00000000e-01] [7.50000000e-01 6.25000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 1.25000000e-01] [3.45462410e-33 7.50000000e-01 3.75000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [8.75000000e-01 2.15575265e-32 7.50000000e-01] [6.25000000e-01 2.71302204e-33 2.50000000e-01] [1.25000000e-01 5.00000000e-01 7.50000000e-01] [3.75000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.75000000e-01 7.06852229e-32] [2.50000000e-01 6.25000000e-01 0.00000000e+00] [7.50000000e-01 1.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 5.00000000e-01] [2.52299782e-32 7.50000000e-01 8.75000000e-01] [0.00000000e+00 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [8.63104367e-01 4.58380152e-01 5.89959467e-01] [6.36895633e-01 5.41619848e-01 8.99594673e-02] [1.36895633e-01 9.58380152e-01 9.10040533e-01] [3.63104367e-01 4.16198485e-02 4.10040533e-01] [5.89959467e-01 8.63104367e-01 4.58380152e-01] [8.99594673e-02 6.36895633e-01 5.41619848e-01] [9.10040533e-01 1.36895633e-01 9.58380152e-01] [4.10040533e-01 3.63104367e-01 4.16198485e-02] [4.58380152e-01 5.89959467e-01 8.63104367e-01] [5.41619848e-01 8.99594673e-02 6.36895633e-01] [9.58380152e-01 9.10040533e-01 1.36895633e-01] [4.16198485e-02 4.10040533e-01 3.63104367e-01] [2.08380152e-01 1.13104367e-01 6.60040533e-01] [2.91619848e-01 8.86895633e-01 1.60040533e-01] [7.08380152e-01 3.86895633e-01 3.39959467e-01] [7.91619848e-01 6.13104367e-01 8.39959467e-01] [6.13104367e-01 8.39959467e-01 7.91619848e-01] [3.86895633e-01 3.39959467e-01 7.08380152e-01] [8.86895633e-01 1.60040533e-01 2.91619848e-01] [1.13104367e-01 6.60040533e-01 2.08380152e-01] [3.39959467e-01 7.08380152e-01 3.86895633e-01] [8.39959467e-01 7.91619848e-01 6.13104367e-01] [6.60040533e-01 2.08380152e-01 1.13104367e-01] [1.60040533e-01 2.91619848e-01 8.86895633e-01] [3.63104367e-01 9.58380152e-01 8.99594673e-02] [1.36895633e-01 4.16198485e-02 5.89959467e-01] [6.36895633e-01 4.58380152e-01 4.10040533e-01] [8.63104367e-01 5.41619848e-01 9.10040533e-01] [8.99594673e-02 3.63104367e-01 9.58380152e-01] [5.89959467e-01 1.36895633e-01 4.16198485e-02] [4.10040533e-01 6.36895633e-01 4.58380152e-01] [9.10040533e-01 8.63104367e-01 5.41619848e-01] [9.58380152e-01 8.99594673e-02 3.63104367e-01] [4.16198485e-02 5.89959467e-01 1.36895633e-01] [4.58380152e-01 4.10040533e-01 6.36895633e-01] [5.41619848e-01 9.10040533e-01 8.63104367e-01] [7.08380152e-01 6.13104367e-01 1.60040533e-01] [7.91619848e-01 3.86895633e-01 6.60040533e-01] [2.08380152e-01 8.86895633e-01 8.39959467e-01] [2.91619848e-01 1.13104367e-01 3.39959467e-01] [1.13104367e-01 3.39959467e-01 2.91619848e-01] [8.86895633e-01 8.39959467e-01 2.08380152e-01] [3.86895633e-01 6.60040533e-01 7.91619848e-01] [6.13104367e-01 1.60040533e-01 7.08380152e-01] [8.39959467e-01 2.08380152e-01 8.86895633e-01] [3.39959467e-01 2.91619848e-01 1.13104367e-01] [1.60040533e-01 7.08380152e-01 6.13104367e-01] [6.60040533e-01 7.91619848e-01 3.86895633e-01] [1.36895633e-01 5.41619848e-01 4.10040533e-01] [3.63104367e-01 4.58380152e-01 9.10040533e-01] [8.63104367e-01 4.16198485e-02 8.99594673e-02] [6.36895633e-01 9.58380152e-01 5.89959467e-01] [4.10040533e-01 1.36895633e-01 5.41619848e-01] [9.10040533e-01 3.63104367e-01 4.58380152e-01] [8.99594673e-02 8.63104367e-01 4.16198485e-02] [5.89959467e-01 6.36895633e-01 9.58380152e-01] [5.41619848e-01 4.10040533e-01 1.36895633e-01] [4.58380152e-01 9.10040533e-01 3.63104367e-01] [4.16198485e-02 8.99594673e-02 8.63104367e-01] [9.58380152e-01 5.89959467e-01 6.36895633e-01] [2.91619848e-01 3.86895633e-01 8.39959467e-01] [2.08380152e-01 6.13104367e-01 3.39959467e-01] [7.91619848e-01 1.13104367e-01 1.60040533e-01] [7.08380152e-01 8.86895633e-01 6.60040533e-01] [8.86895633e-01 6.60040533e-01 7.08380152e-01] [1.13104367e-01 1.60040533e-01 7.91619848e-01] [6.13104367e-01 3.39959467e-01 2.08380152e-01] [3.86895633e-01 8.39959467e-01 2.91619848e-01] [1.60040533e-01 7.91619848e-01 1.13104367e-01] [6.60040533e-01 7.08380152e-01 8.86895633e-01] [8.39959467e-01 2.91619848e-01 3.86895633e-01] [3.39959467e-01 2.08380152e-01 6.13104367e-01] [6.36895633e-01 4.16198485e-02 9.10040533e-01] [8.63104367e-01 9.58380152e-01 4.10040533e-01] [3.63104367e-01 5.41619848e-01 5.89959467e-01] [1.36895633e-01 4.58380152e-01 8.99594673e-02] [9.10040533e-01 6.36895633e-01 4.16198485e-02] [4.10040533e-01 8.63104367e-01 9.58380152e-01] [5.89959467e-01 3.63104367e-01 5.41619848e-01] [8.99594673e-02 1.36895633e-01 4.58380152e-01] [4.16198485e-02 9.10040533e-01 6.36895633e-01] [9.58380152e-01 4.10040533e-01 8.63104367e-01] [5.41619848e-01 5.89959467e-01 3.63104367e-01] [4.58380152e-01 8.99594673e-02 1.36895633e-01] [7.91619848e-01 8.86895633e-01 3.39959467e-01] [7.08380152e-01 1.13104367e-01 8.39959467e-01] [2.91619848e-01 6.13104367e-01 6.60040533e-01] [2.08380152e-01 3.86895633e-01 1.60040533e-01] [3.86895633e-01 1.60040533e-01 2.08380152e-01] [6.13104367e-01 6.60040533e-01 2.91619848e-01] [1.13104367e-01 8.39959467e-01 7.08380152e-01] [8.86895633e-01 3.39959467e-01 7.91619848e-01] [6.60040533e-01 2.91619848e-01 6.13104367e-01] [1.60040533e-01 2.08380152e-01 3.86895633e-01] [3.39959467e-01 7.91619848e-01 8.86895633e-01] [8.39959467e-01 7.08380152e-01 1.13104367e-01] [3.75000000e-01 7.62579168e-33 2.50000000e-01] [1.25000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 4.82111349e-32] [7.50000000e-01 1.25000000e-01 0.00000000e+00] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.75000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 3.66624600e-34] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 0.00000000e+00] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 0.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[10.506277776099076, 1.1883937117034837e-31, -4.150823395573161e-32], [1.2119611563400127e-31, 10.506277776099076, -6.952832984722904e-18], [3.943747240832461e-32, -6.952832984723004e-18, 10.506277776099076]]) forces = [[ 1.04981229e-28 2.21013115e-29 -1.10506557e-29] [-1.65759836e-29 1.32607869e-28 2.21013115e-29] [-1.11887889e-28 3.66484637e-29 -2.02365133e-28] [-7.73545901e-29 -5.52532786e-29 -8.01172540e-29] [ 2.98367705e-28 1.10506557e-28 -6.07786065e-29] [ 3.59146311e-29 3.31519672e-29 -1.10506557e-29] [-6.63039344e-29 1.49918362e-46 -2.26538442e-28] [ 1.16031885e-28 6.90665983e-29 -6.63039344e-29] [ 9.39305737e-29 3.31519672e-29 6.63039344e-29] [-4.42026229e-29 -1.32607869e-28 9.39305737e-29] [-4.14399590e-30 7.59732581e-30 4.76559528e-29] [ 4.97279508e-29 -8.28799180e-29 1.43658524e-28] [-8.84052458e-29 -7.73545901e-29 -1.10506557e-29] [-4.66905882e-61 -3.86772951e-29 -5.52532786e-30] [ 5.52532786e-30 -4.42026229e-29 2.32063770e-28] [-1.51946516e-28 -2.21013115e-29 5.52532786e-30] [-1.10506557e-29 2.76266393e-30 1.24319877e-29] [ 1.65759836e-29 -8.97865778e-30 -5.87066086e-30] [ 5.93972745e-29 4.61882876e-30 4.83466188e-30] [-8.97865778e-30 8.97865778e-30 -1.65759836e-29] [-1.38133197e-30 -8.28799180e-30 -2.76266393e-30] [ 5.52532786e-30 1.38133197e-29 2.76266393e-30] [ 2.76266393e-30 3.26339677e-29 -8.97865778e-30] [-4.83466188e-30 -4.00586270e-29 -2.39170076e-30] [-1.03599897e-29 1.24319877e-29 -1.03599897e-30] [ 4.10082927e-31 -5.52532786e-30 1.65759836e-29] [ 8.28799180e-30 1.13959887e-29 3.31519672e-29] [ 1.38133197e-30 -6.90665983e-30 -3.86772951e-29] [ 2.07199795e-29 8.28799180e-30 -2.07199795e-29] [-2.07199795e-29 1.38133197e-30 -1.03599897e-30] [ 1.38133197e-29 7.25199282e-30 8.28799180e-30] [ 1.10506557e-29 9.32399077e-30 -8.97865778e-30] [-2.22739780e-29 4.14399590e-30 1.79573156e-29] [ 1.65759836e-29 -9.66932376e-30 2.76266393e-30] [ 1.93386475e-29 -1.65759836e-29 -5.43899462e-30] [ 1.38133197e-30 2.76266393e-30 2.03746465e-29] [ 1.00146568e-29 -1.03599897e-29 1.10506557e-29] [ 1.03599897e-30 -1.38133197e-30 -1.10506557e-29] [ 8.28799180e-30 -2.41733094e-30 -2.21013115e-29] [ 8.28799180e-30 -1.00554999e-47 1.51946516e-29] [ 2.68949380e-09 2.90451251e-09 -4.09067464e-09] [-2.68949380e-09 -2.90451251e-09 -4.09067464e-09] [-2.68949380e-09 2.90451251e-09 4.09067464e-09] [ 2.68949380e-09 -2.90451251e-09 4.09067464e-09] [-4.09067464e-09 2.68949380e-09 2.90451251e-09] [-4.09067464e-09 -2.68949380e-09 -2.90451251e-09] [ 4.09067464e-09 -2.68949380e-09 2.90451251e-09] [ 4.09067464e-09 2.68949380e-09 -2.90451251e-09] [ 2.90451251e-09 -4.09067464e-09 2.68949380e-09] [-2.90451251e-09 -4.09067464e-09 -2.68949380e-09] [ 2.90451251e-09 4.09067464e-09 -2.68949380e-09] [-2.90451251e-09 4.09067464e-09 2.68949380e-09] [ 2.90451251e-09 2.68949380e-09 4.09067464e-09] [-2.90451251e-09 -2.68949380e-09 4.09067464e-09] [ 2.90451251e-09 -2.68949380e-09 -4.09067464e-09] [-2.90451251e-09 2.68949380e-09 -4.09067464e-09] [ 2.68949380e-09 -4.09067464e-09 -2.90451251e-09] [-2.68949380e-09 -4.09067464e-09 2.90451251e-09] [-2.68949380e-09 4.09067464e-09 -2.90451251e-09] [ 2.68949380e-09 4.09067464e-09 2.90451251e-09] [-4.09067464e-09 2.90451251e-09 -2.68949380e-09] [-4.09067464e-09 -2.90451251e-09 2.68949380e-09] [ 4.09067464e-09 2.90451251e-09 2.68949380e-09] [ 4.09067464e-09 -2.90451251e-09 -2.68949380e-09] [ 2.68949380e-09 2.90451251e-09 -4.09067464e-09] [-2.68949380e-09 -2.90451251e-09 -4.09067464e-09] [-2.68949380e-09 2.90451251e-09 4.09067464e-09] [ 2.68949380e-09 -2.90451251e-09 4.09067464e-09] [-4.09067464e-09 2.68949380e-09 2.90451251e-09] [-4.09067464e-09 -2.68949380e-09 -2.90451251e-09] [ 4.09067464e-09 -2.68949380e-09 2.90451251e-09] [ 4.09067464e-09 2.68949380e-09 -2.90451251e-09] [ 2.90451251e-09 -4.09067464e-09 2.68949380e-09] [-2.90451251e-09 -4.09067464e-09 -2.68949380e-09] [ 2.90451251e-09 4.09067464e-09 -2.68949380e-09] [-2.90451251e-09 4.09067464e-09 2.68949380e-09] [ 2.90451251e-09 2.68949380e-09 4.09067464e-09] [-2.90451251e-09 -2.68949380e-09 4.09067464e-09] [ 2.90451251e-09 -2.68949380e-09 -4.09067464e-09] [-2.90451251e-09 2.68949380e-09 -4.09067464e-09] [ 2.68949380e-09 -4.09067464e-09 -2.90451251e-09] [-2.68949380e-09 -4.09067464e-09 2.90451251e-09] [-2.68949380e-09 4.09067464e-09 -2.90451251e-09] [ 2.68949380e-09 4.09067464e-09 2.90451251e-09] [-4.09067464e-09 2.90451251e-09 -2.68949380e-09] [-4.09067464e-09 -2.90451251e-09 2.68949380e-09] [ 4.09067464e-09 2.90451251e-09 2.68949380e-09] [ 4.09067464e-09 -2.90451251e-09 -2.68949380e-09] [-2.68949380e-09 -2.90451251e-09 4.09067464e-09] [ 2.68949380e-09 2.90451251e-09 4.09067464e-09] [ 2.68949380e-09 -2.90451251e-09 -4.09067464e-09] [-2.68949380e-09 2.90451251e-09 -4.09067464e-09] [ 4.09067464e-09 -2.68949380e-09 -2.90451251e-09] [ 4.09067464e-09 2.68949380e-09 2.90451251e-09] [-4.09067464e-09 2.68949380e-09 -2.90451251e-09] [-4.09067464e-09 -2.68949380e-09 2.90451251e-09] [-2.90451251e-09 4.09067464e-09 -2.68949380e-09] [ 2.90451251e-09 4.09067464e-09 2.68949380e-09] [-2.90451251e-09 -4.09067464e-09 2.68949380e-09] [ 2.90451251e-09 -4.09067464e-09 -2.68949380e-09] [-2.90451251e-09 -2.68949380e-09 -4.09067464e-09] [ 2.90451251e-09 2.68949380e-09 -4.09067464e-09] [-2.90451251e-09 2.68949380e-09 4.09067464e-09] [ 2.90451251e-09 -2.68949380e-09 4.09067464e-09] [-2.68949380e-09 4.09067464e-09 2.90451251e-09] [ 2.68949380e-09 4.09067464e-09 -2.90451251e-09] [ 2.68949380e-09 -4.09067464e-09 2.90451251e-09] [-2.68949380e-09 -4.09067464e-09 -2.90451251e-09] [ 4.09067464e-09 -2.90451251e-09 2.68949380e-09] [ 4.09067464e-09 2.90451251e-09 -2.68949380e-09] [-4.09067464e-09 -2.90451251e-09 -2.68949380e-09] [-4.09067464e-09 2.90451251e-09 2.68949380e-09] [-2.68949380e-09 -2.90451251e-09 4.09067464e-09] [ 2.68949380e-09 2.90451251e-09 4.09067464e-09] [ 2.68949380e-09 -2.90451251e-09 -4.09067464e-09] [-2.68949380e-09 2.90451251e-09 -4.09067464e-09] [ 4.09067464e-09 -2.68949380e-09 -2.90451251e-09] [ 4.09067464e-09 2.68949380e-09 2.90451251e-09] [-4.09067464e-09 2.68949380e-09 -2.90451251e-09] [-4.09067464e-09 -2.68949380e-09 2.90451251e-09] [-2.90451251e-09 4.09067464e-09 -2.68949380e-09] [ 2.90451251e-09 4.09067464e-09 2.68949380e-09] [-2.90451251e-09 -4.09067464e-09 2.68949380e-09] [ 2.90451251e-09 -4.09067464e-09 -2.68949380e-09] [-2.90451251e-09 -2.68949380e-09 -4.09067464e-09] [ 2.90451251e-09 2.68949380e-09 -4.09067464e-09] [-2.90451251e-09 2.68949380e-09 4.09067464e-09] [ 2.90451251e-09 -2.68949380e-09 4.09067464e-09] [-2.68949380e-09 4.09067464e-09 2.90451251e-09] [ 2.68949380e-09 4.09067464e-09 -2.90451251e-09] [ 2.68949380e-09 -4.09067464e-09 2.90451251e-09] [-2.68949380e-09 -4.09067464e-09 -2.90451251e-09] [ 4.09067464e-09 -2.90451251e-09 2.68949380e-09] [ 4.09067464e-09 2.90451251e-09 -2.68949380e-09] [-4.09067464e-09 -2.90451251e-09 -2.68949380e-09] [-4.09067464e-09 2.90451251e-09 2.68949380e-09] [-2.48639754e-29 3.42801133e-48 -5.17999487e-30] [-4.42026229e-29 2.21013115e-29 5.52532786e-30] [ 5.59439446e-29 -6.49226024e-29 1.96839805e-28] [-9.66932376e-30 -1.93386475e-29 2.21013115e-29] [ 7.73545901e-29 -5.85047266e-47 8.84052458e-29] [ 5.00732838e-30 -1.10506557e-29 2.21013115e-29] [ 1.93386475e-28 3.86772951e-29 -1.71975830e-28] [ 1.10506557e-29 -2.31373104e-29 6.63039344e-29] [ 4.55839549e-29 5.52532786e-30 6.90665983e-30] [ 1.79573156e-29 -3.24613012e-29 3.56556314e-29] [ 2.21013115e-29 9.94559016e-29 3.86772951e-29] [-1.10506557e-29 1.67486501e-29 -2.21013115e-29] [ 1.43658524e-28 -2.21013115e-29 -8.84052458e-29] [ 9.44485732e-29 -8.28799180e-30 9.25492417e-29] [-1.82335820e-28 1.38133197e-29 1.10506557e-29] [-1.10506557e-28 -7.59732581e-30 7.87359221e-29] [-1.93386475e-29 7.87359221e-29 -1.12060556e-28] [-3.13699359e-61 5.53052494e-47 -8.35705840e-29] [ 1.38133197e-29 2.76266393e-30 5.52532786e-30] [-6.21599385e-30 1.10506557e-29 4.42026229e-29] [-8.70239139e-29 -2.10251361e-47 3.17706352e-29] [ 7.73545901e-29 -7.18292622e-29 1.24319877e-29] [ 1.65759836e-29 -1.26046542e-29 -1.93386475e-29] [ 1.10506557e-29 4.76559528e-29 -1.10506557e-29]] stress = [ 2.97080774e-10 2.97080774e-10 2.97080774e-10 -7.06558174e-28 1.78666317e-33 -2.82207534e-51] energy per atom = -14.052732485950107 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0