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 10:08:33 -1179.440025 21.9378 BFGS: 1 10:08:33 -1252.391682 9.4298 BFGS: 2 10:08:33 -1274.395794 3.8200 BFGS: 3 10:08:33 -1279.781637 3.3761 BFGS: 4 10:08:34 -1282.603930 3.5660 BFGS: 5 10:08:34 -1284.662874 3.7219 BFGS: 6 10:08:34 -1286.299630 3.8525 BFGS: 7 10:08:34 -1287.663737 3.9465 BFGS: 8 10:08:34 -1288.848932 4.0161 BFGS: 9 10:08:34 -1289.917389 4.0665 BFGS: 10 10:08:35 -1290.908208 4.1027 BFGS: 11 10:08:35 -1291.846036 4.1283 BFGS: 12 10:08:35 -1292.746915 4.1456 BFGS: 13 10:08:35 -1293.625111 4.1627 BFGS: 14 10:08:36 -1294.487048 4.1685 BFGS: 15 10:08:36 -1295.336438 4.1706 BFGS: 16 10:08:36 -1296.177533 4.1697 BFGS: 17 10:08:36 -1297.014394 4.1672 BFGS: 18 10:08:36 -1297.850013 4.1619 BFGS: 19 10:08:37 -1298.687307 4.1560 BFGS: 20 10:08:37 -1299.528937 4.1479 BFGS: 21 10:08:37 -1300.377209 4.1393 BFGS: 22 10:08:37 -1301.240109 4.1298 BFGS: 23 10:08:37 -1302.125739 4.1196 BFGS: 24 10:08:37 -1303.042945 4.1089 BFGS: 25 10:08:38 -1304.002174 4.0990 BFGS: 26 10:08:38 -1305.016066 4.0914 BFGS: 27 10:08:38 -1306.098530 4.0824 BFGS: 28 10:08:38 -1307.270592 4.0744 BFGS: 29 10:08:38 -1308.558536 4.0685 BFGS: 30 10:08:38 -1309.996245 4.0663 BFGS: 31 10:08:38 -1311.627658 4.0695 BFGS: 32 10:08:39 -1313.509652 4.0807 BFGS: 33 10:08:39 -1315.715414 4.1031 BFGS: 34 10:08:39 -1318.338264 4.1408 BFGS: 35 10:08:39 -1321.495917 4.2002 BFGS: 36 10:08:39 -1325.332989 4.2858 BFGS: 37 10:08:39 -1330.024111 4.4058 BFGS: 38 10:08:39 -1335.769318 4.5686 BFGS: 39 10:08:40 -1342.785355 4.7825 BFGS: 40 10:08:40 -1351.289597 5.0551 BFGS: 41 10:08:40 -1361.481776 5.3931 BFGS: 42 10:08:40 -1373.544666 5.7924 BFGS: 43 10:08:40 -1387.717034 6.2657 BFGS: 44 10:08:40 -1404.062996 6.8048 BFGS: 45 10:08:40 -1422.904600 7.4066 BFGS: 46 10:08:40 -1444.842467 8.0709 BFGS: 47 10:08:41 -1470.952797 8.7981 BFGS: 48 10:08:41 -1502.787763 9.5614 BFGS: 49 10:08:41 -1541.050004 10.2387 BFGS: 50 10:08:41 -1578.238195 10.4857 BFGS: 51 10:08:41 -1598.164808 10.1605 BFGS: 52 10:08:41 -1608.923826 10.0717 BFGS: 53 10:08:41 -1618.439624 10.1587 BFGS: 54 10:08:41 -1626.728349 10.2841 BFGS: 55 10:08:42 -1633.783448 10.4005 BFGS: 56 10:08:42 -1639.914187 10.4980 BFGS: 57 10:08:42 -1645.434682 10.5843 BFGS: 58 10:08:42 -1650.488367 10.6598 BFGS: 59 10:08:42 -1655.199185 10.7274 BFGS: 60 10:08:42 -1659.648752 10.7888 BFGS: 61 10:08:42 -1663.893254 10.8454 BFGS: 62 10:08:42 -1667.972961 10.8982 BFGS: 63 10:08:43 -1671.917755 10.9479 BFGS: 64 10:08:43 -1675.750465 10.9949 BFGS: 65 10:08:43 -1679.488972 11.0397 BFGS: 66 10:08:43 -1683.147598 11.0827 BFGS: 67 10:08:43 -1686.738050 11.1241 BFGS: 68 10:08:43 -1690.270086 11.1642 BFGS: 69 10:08:43 -1693.752005 11.2032 BFGS: 70 10:08:43 -1697.191017 11.2412 BFGS: 71 10:08:44 -1700.593541 11.2784 BFGS: 72 10:08:44 -1703.965459 11.3151 BFGS: 73 10:08:44 -1707.313301 11.3561 BFGS: 74 10:08:44 -1710.639862 11.3916 BFGS: 75 10:08:44 -1713.949808 11.4270 BFGS: 76 10:08:44 -1717.251917 11.4627 BFGS: 77 10:08:44 -1720.550772 11.4988 BFGS: 78 10:08:44 -1723.848219 11.5354 BFGS: 79 10:08:45 -1727.145399 11.5723 BFGS: 80 10:08:45 -1730.443057 11.6096 BFGS: 81 10:08:45 -1733.741675 11.6471 BFGS: 82 10:08:45 -1737.042526 11.6802 BFGS: 83 10:08:45 -1740.349043 11.7182 BFGS: 84 10:08:45 -1743.656973 11.7564 BFGS: 85 10:08:46 -1746.966168 11.7949 BFGS: 86 10:08:46 -1750.276410 11.8336 BFGS: 87 10:08:46 -1753.587408 11.8726 BFGS: 88 10:08:46 -1756.898800 11.9118 BFGS: 89 10:08:47 -1760.210146 11.9511 BFGS: 90 10:08:47 -1763.520932 11.9907 BFGS: 91 10:08:47 -1766.830685 12.0326 BFGS: 92 10:08:47 -1770.139517 12.0663 BFGS: 93 10:08:47 -1773.451859 12.1062 BFGS: 94 10:08:48 -1776.761068 12.1512 BFGS: 95 10:08:48 -1780.068485 12.1914 BFGS: 96 10:08:48 -1783.369747 12.2317 BFGS: 97 10:08:48 -1786.663945 12.2720 BFGS: 98 10:08:48 -1789.950024 12.3124 BFGS: 99 10:08:48 -1793.226790 12.3526 BFGS: 100 10:08:48 -1796.492930 12.3928 BFGS: 101 10:08:48 -1799.747021 12.4327 BFGS: 102 10:08:49 -1802.988791 12.4694 BFGS: 103 10:08:49 -1806.221255 12.5088 BFGS: 104 10:08:49 -1809.436944 12.5511 BFGS: 105 10:08:49 -1812.633776 12.5899 BFGS: 106 10:08:49 -1815.809756 12.6282 BFGS: 107 10:08:49 -1818.963065 12.6660 BFGS: 108 10:08:49 -1822.091852 12.7032 BFGS: 109 10:08:50 -1825.194255 12.7396 BFGS: 110 10:08:50 -1828.268426 12.7753 BFGS: 111 10:08:50 -1831.312670 12.8140 BFGS: 112 10:08:50 -1834.325297 12.8489 BFGS: 113 10:08:50 -1837.304934 12.8819 BFGS: 114 10:08:50 -1840.249695 12.9138 BFGS: 115 10:08:50 -1843.158198 12.9447 BFGS: 116 10:08:50 -1846.029238 12.9744 BFGS: 117 10:08:51 -1848.861805 13.0030 BFGS: 118 10:08:51 -1851.655102 13.0303 BFGS: 119 10:08:51 -1854.408560 13.0564 BFGS: 120 10:08:51 -1857.122149 13.0858 BFGS: 121 10:08:51 -1859.795957 13.1094 BFGS: 122 10:08:51 -1862.429733 13.1317 BFGS: 123 10:08:51 -1865.023826 13.1528 BFGS: 124 10:08:52 -1867.578804 13.1727 BFGS: 125 10:08:52 -1870.095436 13.1914 BFGS: 126 10:08:52 -1872.574675 13.2089 BFGS: 127 10:08:52 -1875.017630 13.2253 BFGS: 128 10:08:52 -1877.425543 13.2405 BFGS: 129 10:08:52 -1879.799765 13.2547 BFGS: 130 10:08:52 -1882.141727 13.2679 BFGS: 131 10:08:52 -1884.452915 13.2801 BFGS: 132 10:08:53 -1886.734850 13.2915 BFGS: 133 10:08:53 -1888.989062 13.3019 BFGS: 134 10:08:53 -1891.217076 13.3115 BFGS: 135 10:08:53 -1893.420388 13.3204 BFGS: 136 10:08:53 -1895.600458 13.3286 BFGS: 137 10:08:53 -1897.758694 13.3361 BFGS: 138 10:08:53 -1899.896444 13.3429 BFGS: 139 10:08:54 -1902.014990 13.3492 BFGS: 140 10:08:54 -1904.115724 13.3612 BFGS: 141 10:08:54 -1906.199896 13.3664 BFGS: 142 10:08:54 -1908.268242 13.3711 BFGS: 143 10:08:54 -1910.321745 13.3753 BFGS: 144 10:08:54 -1912.361317 13.3791 BFGS: 145 10:08:54 -1914.387796 13.3825 BFGS: 146 10:08:54 -1916.401953 13.3855 BFGS: 147 10:08:55 -1918.404491 13.3882 BFGS: 148 10:08:55 -1920.396051 13.3904 BFGS: 149 10:08:55 -1922.377211 13.3924 BFGS: 150 10:08:55 -1924.348527 13.3950 BFGS: 151 10:08:55 -1926.310759 13.3963 BFGS: 152 10:08:55 -1928.264027 13.3983 BFGS: 153 10:08:55 -1930.208975 13.3990 BFGS: 154 10:08:56 -1932.145605 13.3994 BFGS: 155 10:08:56 -1934.074214 13.3995 BFGS: 156 10:08:56 -1935.996188 13.4044 BFGS: 157 10:08:56 -1937.911617 13.4039 BFGS: 158 10:08:56 -1939.819572 13.4032 BFGS: 159 10:08:56 -1941.720237 13.4022 BFGS: 160 10:08:56 -1943.613764 13.4010 BFGS: 161 10:08:57 -1945.500278 13.3995 BFGS: 162 10:08:57 -1947.379881 13.3977 BFGS: 163 10:08:57 -1949.252672 13.3958 BFGS: 164 10:08:57 -1951.118691 13.3934 BFGS: 165 10:08:57 -1952.978024 13.3918 BFGS: 166 10:08:57 -1954.830910 13.3889 BFGS: 167 10:08:57 -1956.677099 13.3857 BFGS: 168 10:08:57 -1958.516817 13.3833 BFGS: 169 10:08:58 -1960.349925 13.3795 BFGS: 170 10:08:58 -1962.176611 13.3800 BFGS: 171 10:08:58 -1963.996558 13.3757 BFGS: 172 10:08:58 -1965.809719 13.3710 BFGS: 173 10:08:58 -1967.616065 13.3660 BFGS: 174 10:08:58 -1969.415564 13.3607 BFGS: 175 10:08:58 -1971.208179 13.3551 BFGS: 176 10:08:59 -1972.993871 13.3491 BFGS: 177 10:08:59 -1974.772596 13.3429 BFGS: 178 10:08:59 -1976.546374 13.3427 BFGS: 179 10:08:59 -1978.314386 13.3357 BFGS: 180 10:08:59 -1980.075080 13.3284 BFGS: 181 10:08:59 -1981.828445 13.3207 BFGS: 182 10:08:59 -1983.574466 13.3127 BFGS: 183 10:09:00 -1985.313123 13.3044 BFGS: 184 10:09:00 -1987.044395 13.2958 BFGS: 185 10:09:00 -1988.768272 13.2878 BFGS: 186 10:09:00 -1990.484827 13.2784 BFGS: 187 10:09:00 -1992.193943 13.2687 BFGS: 188 10:09:00 -1993.895600 13.2586 BFGS: 189 10:09:00 -1995.589775 13.2481 BFGS: 190 10:09:01 -1997.276451 13.2372 BFGS: 191 10:09:01 -1998.955612 13.2260 BFGS: 192 10:09:01 -2000.627246 13.2144 BFGS: 193 10:09:01 -2002.291342 13.2024 BFGS: 194 10:09:01 -2003.947934 13.1869 BFGS: 195 10:09:01 -2005.598541 13.1787 BFGS: 196 10:09:01 -2007.241237 13.1656 BFGS: 197 10:09:01 -2008.876360 13.1521 BFGS: 198 10:09:02 -2010.503914 13.1382 BFGS: 199 10:09:02 -2012.123907 13.1239 BFGS: 200 10:09:02 -2013.736353 13.1092 BFGS: 201 10:09:02 -2015.341279 13.0943 BFGS: 202 10:09:02 -2016.938696 13.0788 BFGS: 203 10:09:02 -2018.528623 13.0629 BFGS: 204 10:09:02 -2020.111086 13.0466 BFGS: 205 10:09:02 -2021.686112 13.0299 BFGS: 206 10:09:03 -2023.253734 13.0127 BFGS: 207 10:09:03 -2024.813984 12.9952 BFGS: 208 10:09:03 -2026.366899 12.9773 BFGS: 209 10:09:03 -2027.912536 12.9609 BFGS: 210 10:09:03 -2029.451090 12.9422 BFGS: 211 10:09:03 -2030.982440 12.9230 BFGS: 212 10:09:04 -2032.506631 12.9034 BFGS: 213 10:09:04 -2034.023709 12.8835 BFGS: 214 10:09:04 -2035.533719 12.8630 BFGS: 215 10:09:04 -2037.036713 12.8422 BFGS: 216 10:09:04 -2038.532740 12.8210 BFGS: 217 10:09:04 -2040.021854 12.7993 BFGS: 218 10:09:04 -2041.504184 12.7823 BFGS: 219 10:09:04 -2042.979831 12.7599 BFGS: 220 10:09:05 -2044.448786 12.7370 BFGS: 221 10:09:05 -2045.911100 12.7137 BFGS: 222 10:09:05 -2047.366824 12.6900 BFGS: 223 10:09:05 -2048.816012 12.6659 BFGS: 224 10:09:05 -2050.259053 12.6446 BFGS: 225 10:09:05 -2051.695639 12.6196 BFGS: 226 10:09:05 -2053.125869 12.5942 BFGS: 227 10:09:06 -2054.549800 12.5684 BFGS: 228 10:09:06 -2055.967489 12.5421 BFGS: 229 10:09:06 -2057.378993 12.5154 BFGS: 230 10:09:06 -2058.784372 12.4883 BFGS: 231 10:09:06 -2060.183685 12.4608 BFGS: 232 10:09:06 -2061.576993 12.4328 BFGS: 233 10:09:06 -2062.964355 12.4044 BFGS: 234 10:09:07 -2064.345834 12.3755 BFGS: 235 10:09:07 -2065.721490 12.3463 BFGS: 236 10:09:07 -2067.091386 12.3166 BFGS: 237 10:09:07 -2068.455582 12.2864 BFGS: 238 10:09:07 -2069.814141 12.2558 BFGS: 239 10:09:07 -2071.167125 12.2248 BFGS: 240 10:09:07 -2072.514596 12.1933 BFGS: 241 10:09:08 -2073.856617 12.1614 BFGS: 242 10:09:08 -2075.193249 12.1291 BFGS: 243 10:09:08 -2076.524556 12.0963 BFGS: 244 10:09:08 -2077.850662 12.0641 BFGS: 245 10:09:08 -2079.171562 12.0304 BFGS: 246 10:09:08 -2080.487331 11.9963 BFGS: 247 10:09:09 -2081.798028 11.9617 BFGS: 248 10:09:09 -2083.103714 11.9267 BFGS: 249 10:09:09 -2084.404451 11.8912 BFGS: 250 10:09:09 -2085.700298 11.8553 BFGS: 251 10:09:09 -2086.991316 11.8189 BFGS: 252 10:09:09 -2088.277565 11.7821 BFGS: 253 10:09:09 -2089.559106 11.7448 BFGS: 254 10:09:10 -2090.835998 11.7070 BFGS: 255 10:09:10 -2092.108302 11.6688 BFGS: 256 10:09:10 -2093.376187 11.6322 BFGS: 257 10:09:10 -2094.639568 11.5931 BFGS: 258 10:09:10 -2095.898559 11.5535 BFGS: 259 10:09:10 -2097.153341 11.5185 BFGS: 260 10:09:11 -2098.404085 11.4780 BFGS: 261 10:09:11 -2099.650651 11.4371 BFGS: 262 10:09:11 -2100.893454 11.3999 BFGS: 263 10:09:11 -2102.132262 11.3580 BFGS: 264 10:09:11 -2103.366997 11.3156 BFGS: 265 10:09:11 -2104.597716 11.2727 BFGS: 266 10:09:11 -2105.824477 11.2293 BFGS: 267 10:09:12 -2107.047336 11.1855 BFGS: 268 10:09:12 -2108.266372 11.1459 BFGS: 269 10:09:12 -2109.481604 11.1011 BFGS: 270 10:09:12 -2110.693151 11.0558 BFGS: 271 10:09:12 -2111.901065 11.0101 BFGS: 272 10:09:12 -2113.105529 10.9690 BFGS: 273 10:09:12 -2114.306433 10.9226 BFGS: 274 10:09:13 -2115.503919 10.8754 BFGS: 275 10:09:13 -2116.698018 10.8277 BFGS: 276 10:09:13 -2117.888774 10.7795 BFGS: 277 10:09:13 -2119.076232 10.7308 BFGS: 278 10:09:13 -2120.260435 10.6815 BFGS: 279 10:09:13 -2121.441429 10.6318 BFGS: 280 10:09:14 -2122.619258 10.5816 BFGS: 281 10:09:14 -2123.793968 10.5308 BFGS: 282 10:09:14 -2124.965604 10.4796 BFGS: 283 10:09:14 -2126.134210 10.4278 BFGS: 284 10:09:14 -2127.299830 10.3755 BFGS: 285 10:09:14 -2128.462510 10.3227 BFGS: 286 10:09:15 -2129.622293 10.2693 BFGS: 287 10:09:15 -2130.779223 10.2155 BFGS: 288 10:09:15 -2131.933342 10.1611 BFGS: 289 10:09:15 -2133.084694 10.1062 BFGS: 290 10:09:15 -2134.233320 10.0507 BFGS: 291 10:09:15 -2135.379263 9.9947 BFGS: 292 10:09:15 -2136.522562 9.9382 BFGS: 293 10:09:16 -2137.663259 9.8812 BFGS: 294 10:09:16 -2138.801904 9.8274 BFGS: 295 10:09:16 -2139.937696 9.7693 BFGS: 296 10:09:16 -2141.071012 9.7106 BFGS: 297 10:09:16 -2142.201887 9.6514 BFGS: 298 10:09:16 -2143.330356 9.5916 BFGS: 299 10:09:17 -2144.456453 9.5313 BFGS: 300 10:09:17 -2145.580212 9.4705 BFGS: 301 10:09:17 -2146.701665 9.4090 BFGS: 302 10:09:17 -2147.820930 9.3494 BFGS: 303 10:09:18 -2148.937960 9.2868 BFGS: 304 10:09:18 -2150.052811 9.2270 BFGS: 305 10:09:18 -2151.165367 9.1634 BFGS: 306 10:09:18 -2152.275853 9.0992 BFGS: 307 10:09:18 -2153.384287 9.0344 BFGS: 308 10:09:19 -2154.490779 8.9706 BFGS: 309 10:09:19 -2155.595179 8.9046 BFGS: 310 10:09:19 -2156.697577 8.8381 BFGS: 311 10:09:19 -2157.797986 8.7709 BFGS: 312 10:09:19 -2158.896420 8.7741 BFGS: 313 10:09:19 -2159.992892 8.7816 BFGS: 314 10:09:20 -2161.087415 8.7883 BFGS: 315 10:09:20 -2162.179998 8.7942 BFGS: 316 10:09:20 -2163.270653 8.7992 BFGS: 317 10:09:20 -2164.359387 8.8034 BFGS: 318 10:09:21 -2165.446208 8.8068 BFGS: 319 10:09:21 -2166.531121 8.8092 BFGS: 320 10:09:21 -2167.614131 8.8108 BFGS: 321 10:09:21 -2168.695239 8.8115 BFGS: 322 10:09:21 -2169.774447 8.8112 BFGS: 323 10:09:21 -2170.851753 8.8100 BFGS: 324 10:09:22 -2171.927154 8.8078 BFGS: 325 10:09:22 -2173.000662 8.8050 BFGS: 326 10:09:22 -2174.072293 8.8009 BFGS: 327 10:09:22 -2175.141999 8.7957 BFGS: 328 10:09:22 -2176.209770 8.7895 BFGS: 329 10:09:23 -2177.275590 8.7821 BFGS: 330 10:09:23 -2178.339445 8.7738 BFGS: 331 10:09:23 -2179.401314 8.7642 BFGS: 332 10:09:23 -2180.461177 8.7536 BFGS: 333 10:09:23 -2181.519009 8.7418 BFGS: 334 10:09:24 -2182.574784 8.7288 BFGS: 335 10:09:24 -2183.628473 8.7146 BFGS: 336 10:09:24 -2184.680042 8.6992 BFGS: 337 10:09:24 -2185.729457 8.6825 BFGS: 338 10:09:25 -2186.777327 8.6648 BFGS: 339 10:09:25 -2187.822358 8.6460 BFGS: 340 10:09:25 -2188.865152 8.6258 BFGS: 341 10:09:25 -2189.905653 8.6041 BFGS: 342 10:09:25 -2190.943804 8.5810 BFGS: 343 10:09:26 -2191.979545 8.5565 BFGS: 344 10:09:26 -2193.012813 8.5304 BFGS: 345 10:09:26 -2194.044521 8.5035 BFGS: 346 10:09:26 -2195.072574 8.4749 BFGS: 347 10:09:26 -2196.098006 8.4446 BFGS: 348 10:09:27 -2197.120734 8.4127 BFGS: 349 10:09:27 -2198.140672 8.3791 BFGS: 350 10:09:27 -2199.157734 8.3439 BFGS: 351 10:09:27 -2200.171922 8.3073 BFGS: 352 10:09:27 -2201.182974 8.2685 BFGS: 353 10:09:28 -2202.190859 8.2280 BFGS: 354 10:09:28 -2203.195475 8.1857 BFGS: 355 10:09:28 -2204.196715 8.1415 BFGS: 356 10:09:28 -2205.194467 8.0954 BFGS: 357 10:09:28 -2206.188617 8.0474 BFGS: 358 10:09:28 -2207.179041 7.9974 BFGS: 359 10:09:28 -2208.165614 7.9454 BFGS: 360 10:09:29 -2209.148203 7.8913 BFGS: 361 10:09:29 -2210.126670 7.8351 BFGS: 362 10:09:29 -2211.100871 7.7767 BFGS: 363 10:09:30 -2212.070656 7.7161 BFGS: 364 10:09:30 -2213.035869 7.6532 BFGS: 365 10:09:30 -2213.996346 7.5880 BFGS: 366 10:09:30 -2214.951919 7.5203 BFGS: 367 10:09:30 -2215.902409 7.4503 BFGS: 368 10:09:30 -2216.847633 7.3777 BFGS: 369 10:09:30 -2217.787399 7.3025 BFGS: 370 10:09:31 -2218.721507 7.2246 BFGS: 371 10:09:31 -2219.649749 7.1440 BFGS: 372 10:09:31 -2220.571908 7.0606 BFGS: 373 10:09:31 -2221.487760 6.9742 BFGS: 374 10:09:31 -2222.397068 6.8849 BFGS: 375 10:09:32 -2223.299587 6.7925 BFGS: 376 10:09:32 -2224.195064 6.6969 BFGS: 377 10:09:32 -2225.083231 6.5980 BFGS: 378 10:09:32 -2225.963812 6.4957 BFGS: 379 10:09:33 -2226.836516 6.3898 BFGS: 380 10:09:33 -2227.701043 6.2803 BFGS: 381 10:09:33 -2228.557077 6.1670 BFGS: 382 10:09:33 -2229.404288 6.0497 BFGS: 383 10:09:33 -2230.242332 5.9283 BFGS: 384 10:09:33 -2231.070849 5.8026 BFGS: 385 10:09:33 -2231.889460 5.6724 BFGS: 386 10:09:34 -2232.697771 5.5374 BFGS: 387 10:09:34 -2233.495408 5.3977 BFGS: 388 10:09:34 -2234.281757 5.2525 BFGS: 389 10:09:34 -2235.056487 5.1017 BFGS: 390 10:09:34 -2235.819117 4.9450 BFGS: 391 10:09:35 -2236.569140 4.7821 BFGS: 392 10:09:35 -2237.306020 4.6124 BFGS: 393 10:09:35 -2238.029308 4.4379 BFGS: 394 10:09:35 -2238.738131 4.2538 BFGS: 395 10:09:35 -2239.432075 4.0609 BFGS: 396 10:09:35 -2240.110466 3.8584 BFGS: 397 10:09:35 -2240.772599 3.6451 BFGS: 398 10:09:36 -2241.417744 3.4197 BFGS: 399 10:09:36 -2242.045161 3.1802 BFGS: 400 10:09:36 -2242.655084 2.9298 BFGS: 401 10:09:36 -2243.245253 2.6578 BFGS: 402 10:09:36 -2243.816191 2.3602 BFGS: 403 10:09:36 -2244.368018 2.0288 BFGS: 404 10:09:37 -2244.902386 1.6486 BFGS: 405 10:09:37 -2245.427108 1.5386 BFGS: 406 10:09:37 -2245.954564 1.8360 BFGS: 407 10:09:37 -2246.257118 1.8749 BFGS: 408 10:09:38 -2246.617251 1.7867 BFGS: 409 10:09:38 -2246.894515 1.6690 BFGS: 410 10:09:38 -2247.138545 1.5404 BFGS: 411 10:09:38 -2247.358695 1.4066 BFGS: 412 10:09:39 -2247.557440 1.2705 BFGS: 413 10:09:39 -2247.735498 1.1334 BFGS: 414 10:09:39 -2247.893106 0.9960 BFGS: 415 10:09:39 -2248.030372 0.8590 BFGS: 416 10:09:39 -2248.147390 0.7225 BFGS: 417 10:09:40 -2248.244260 0.5867 BFGS: 418 10:09:40 -2248.321160 0.4582 BFGS: 419 10:09:40 -2248.378991 0.3236 BFGS: 420 10:09:40 -2248.416999 0.1901 BFGS: 421 10:09:40 -2248.435328 0.0575 BFGS: 422 10:09:41 -2248.437195 0.0027 BFGS: 423 10:09:41 -2248.437196 0.0021 BFGS: 424 10:09:41 -2248.437198 0.0012 BFGS: 425 10:09:41 -2248.437198 0.0009 BFGS: 426 10:09:41 -2248.437198 0.0003 BFGS: 427 10:09:41 -2248.437198 0.0001 BFGS: 428 10:09:42 -2248.437198 0.0000 BFGS: 429 10:09:42 -2248.437198 0.0000 BFGS: 430 10:09:42 -2248.437198 0.0000 BFGS: 431 10:09:42 -2248.437198 0.0000 BFGS: 432 10:09:43 -2248.437198 0.0000 BFGS: 433 10:09:43 -2248.437198 0.0000 Minimization converged after 433 steps. Maximum force component: 4.090776128882777e-09 eV/Angstrom Maximum stress component: 2.97087972035347e-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 = [[4.83408416e-32 5.11815883e-32 1.52790442e-32] [5.00000000e-01 1.45183342e-32 5.00000000e-01] [1.26469400e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.47560121e-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] [3.84544012e-32 5.00000000e-01 2.14842016e-32] [5.00000000e-01 2.70589916e-32 1.51270763e-32] [2.92099375e-32 4.12819300e-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 1.77812931e-32 2.50000000e-01] [3.75000000e-01 0.00000000e+00 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 1.53065771e-32] [7.50000000e-01 3.75000000e-01 1.79646054e-32] [2.50000000e-01 8.75000000e-01 5.00000000e-01] [7.50000000e-01 6.25000000e-01 5.00000000e-01] [2.56162693e-32 2.50000000e-01 1.25000000e-01] [0.00000000e+00 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 1.30518358e-32 7.50000000e-01] [6.25000000e-01 1.66080944e-32 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 5.10341443e-32] [2.50000000e-01 6.25000000e-01 1.40783846e-32] [7.50000000e-01 1.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 5.00000000e-01] [0.00000000e+00 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 3.77256714e-32 2.50000000e-01] [1.25000000e-01 1.46649840e-33 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 3.53426115e-32] [7.50000000e-01 1.25000000e-01 4.50398321e-32] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [3.22891899e-32 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 7.22250462e-32] [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 3.95954568e-32 7.50000000e-01] [2.05452022e-32 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.02524838e-33 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[10.506277776099077, 4.0298120172930944e-31, -8.954154940368214e-32], [1.6932924741737741e-31, 10.506277776099077, -1.0626420206171714e-17], [4.76626134865409e-32, -1.0626420206171876e-17, 10.506277776099077]]) forces = [[-2.86626383e-29 -7.73545901e-29 4.42026229e-29] [-1.10506557e-29 7.73545901e-29 -1.16722551e-28] [ 1.72666496e-30 -2.91806378e-29 -5.95699410e-29] [-6.63039344e-29 1.41586527e-28 -6.63039344e-29] [-1.05147215e-60 -9.94559016e-29 1.21557213e-28] [-2.21013115e-29 -6.63039344e-29 -2.21013115e-29] [ 2.58999744e-28 -3.31519672e-29 -2.32063770e-28] [ 1.21557213e-28 -2.32063770e-28 8.84052458e-29] [ 6.63039344e-29 5.52532786e-30 2.21013115e-29] [ 2.76266393e-29 -7.73545901e-29 6.63039344e-29] [-1.23629211e-28 8.99592443e-29 1.03599897e-28] [ 4.42026229e-29 -2.32063770e-28 -1.65759836e-29] [-2.21013115e-29 2.04437131e-28 -1.54709180e-28] [-6.07786065e-29 -1.43658524e-28 -4.42026229e-29] [-1.54709180e-28 -3.31519672e-29 -4.97279508e-29] [-2.76266393e-29 1.10506557e-28 4.42026229e-29] [ 1.38133197e-29 2.07199795e-30 -1.38133197e-30] [-1.38133197e-29 9.66932376e-30 6.90665983e-30] [-1.51946516e-29 -6.90665983e-31 -4.14399590e-30] [ 1.55399846e-29 -8.46065829e-30 1.20866547e-29] [-5.87066086e-30 -2.76266393e-30 1.38133197e-30] [ 1.38133197e-30 5.52532786e-30 9.66932376e-30] [-2.76266393e-30 -1.10506557e-29 -1.72666496e-30] [ 6.21599385e-30 7.59732581e-30 -3.79866291e-30] [ 1.72666496e-31 -2.41733094e-30 -4.48932889e-30] [ 4.48932889e-30 1.38133197e-30 1.38133197e-30] [-1.38133197e-30 6.90665983e-31 -3.03893033e-29] [-7.59732581e-30 1.17413217e-29 5.52532786e-30] [-1.79573156e-29 1.38133197e-30 -1.17413217e-29] [ 2.17559785e-29 -2.07199795e-30 1.03599897e-29] [ 1.38133197e-29 3.45332992e-30 4.83466188e-30] [-2.76266393e-30 1.98566470e-30 4.83466188e-30] [ 4.83466188e-30 -2.55546414e-29 1.24319877e-29] [ 1.17413217e-29 -1.38133197e-30 -1.10506557e-29] [ 1.65759836e-29 -5.52532786e-30 -6.93903480e-30] [ 6.21599385e-30 1.93386475e-29 5.52532786e-30] [ 1.29499872e-30 -4.83466188e-30 -2.76266393e-29] [ 2.41733094e-30 -6.90665983e-31 -2.76266393e-30] [ 3.45332992e-30 -5.52532786e-30 -1.07053227e-29] [ 8.28799180e-30 1.10506557e-29 2.21013115e-29] [ 2.68952736e-09 2.90451741e-09 -4.09077613e-09] [-2.68952736e-09 -2.90451741e-09 -4.09077613e-09] [-2.68952736e-09 2.90451741e-09 4.09077613e-09] [ 2.68952736e-09 -2.90451741e-09 4.09077613e-09] [-4.09077613e-09 2.68952736e-09 2.90451741e-09] [-4.09077613e-09 -2.68952736e-09 -2.90451741e-09] [ 4.09077613e-09 -2.68952736e-09 2.90451741e-09] [ 4.09077613e-09 2.68952736e-09 -2.90451741e-09] [ 2.90451741e-09 -4.09077613e-09 2.68952736e-09] [-2.90451741e-09 -4.09077613e-09 -2.68952736e-09] [ 2.90451741e-09 4.09077613e-09 -2.68952736e-09] [-2.90451741e-09 4.09077613e-09 2.68952736e-09] [ 2.90451741e-09 2.68952736e-09 4.09077613e-09] [-2.90451741e-09 -2.68952736e-09 4.09077613e-09] [ 2.90451741e-09 -2.68952736e-09 -4.09077613e-09] [-2.90451741e-09 2.68952736e-09 -4.09077613e-09] [ 2.68952736e-09 -4.09077613e-09 -2.90451741e-09] [-2.68952736e-09 -4.09077613e-09 2.90451741e-09] [-2.68952736e-09 4.09077613e-09 -2.90451741e-09] [ 2.68952736e-09 4.09077613e-09 2.90451741e-09] [-4.09077613e-09 2.90451741e-09 -2.68952736e-09] [-4.09077613e-09 -2.90451741e-09 2.68952736e-09] [ 4.09077613e-09 2.90451741e-09 2.68952736e-09] [ 4.09077613e-09 -2.90451741e-09 -2.68952736e-09] [ 2.68952736e-09 2.90451741e-09 -4.09077613e-09] [-2.68952736e-09 -2.90451741e-09 -4.09077613e-09] [-2.68952736e-09 2.90451741e-09 4.09077613e-09] [ 2.68952736e-09 -2.90451741e-09 4.09077613e-09] [-4.09077613e-09 2.68952736e-09 2.90451741e-09] [-4.09077613e-09 -2.68952736e-09 -2.90451741e-09] [ 4.09077613e-09 -2.68952736e-09 2.90451741e-09] [ 4.09077613e-09 2.68952736e-09 -2.90451741e-09] [ 2.90451741e-09 -4.09077613e-09 2.68952736e-09] [-2.90451741e-09 -4.09077613e-09 -2.68952736e-09] [ 2.90451741e-09 4.09077613e-09 -2.68952736e-09] [-2.90451741e-09 4.09077613e-09 2.68952736e-09] [ 2.90451741e-09 2.68952736e-09 4.09077613e-09] [-2.90451741e-09 -2.68952736e-09 4.09077613e-09] [ 2.90451741e-09 -2.68952736e-09 -4.09077613e-09] [-2.90451741e-09 2.68952736e-09 -4.09077613e-09] [ 2.68952736e-09 -4.09077613e-09 -2.90451741e-09] [-2.68952736e-09 -4.09077613e-09 2.90451741e-09] [-2.68952736e-09 4.09077613e-09 -2.90451741e-09] [ 2.68952736e-09 4.09077613e-09 2.90451741e-09] [-4.09077613e-09 2.90451741e-09 -2.68952736e-09] [-4.09077613e-09 -2.90451741e-09 2.68952736e-09] [ 4.09077613e-09 2.90451741e-09 2.68952736e-09] [ 4.09077613e-09 -2.90451741e-09 -2.68952736e-09] [-2.68952736e-09 -2.90451741e-09 4.09077613e-09] [ 2.68952736e-09 2.90451741e-09 4.09077613e-09] [ 2.68952736e-09 -2.90451741e-09 -4.09077613e-09] [-2.68952736e-09 2.90451741e-09 -4.09077613e-09] [ 4.09077613e-09 -2.68952736e-09 -2.90451741e-09] [ 4.09077613e-09 2.68952736e-09 2.90451741e-09] [-4.09077613e-09 2.68952736e-09 -2.90451741e-09] [-4.09077613e-09 -2.68952736e-09 2.90451741e-09] [-2.90451741e-09 4.09077613e-09 -2.68952736e-09] [ 2.90451741e-09 4.09077613e-09 2.68952736e-09] [-2.90451741e-09 -4.09077613e-09 2.68952736e-09] [ 2.90451741e-09 -4.09077613e-09 -2.68952736e-09] [-2.90451741e-09 -2.68952736e-09 -4.09077613e-09] [ 2.90451741e-09 2.68952736e-09 -4.09077613e-09] [-2.90451741e-09 2.68952736e-09 4.09077613e-09] [ 2.90451741e-09 -2.68952736e-09 4.09077613e-09] [-2.68952736e-09 4.09077613e-09 2.90451741e-09] [ 2.68952736e-09 4.09077613e-09 -2.90451741e-09] [ 2.68952736e-09 -4.09077613e-09 2.90451741e-09] [-2.68952736e-09 -4.09077613e-09 -2.90451741e-09] [ 4.09077613e-09 -2.90451741e-09 2.68952736e-09] [ 4.09077613e-09 2.90451741e-09 -2.68952736e-09] [-4.09077613e-09 -2.90451741e-09 -2.68952736e-09] [-4.09077613e-09 2.90451741e-09 2.68952736e-09] [-2.68952736e-09 -2.90451741e-09 4.09077613e-09] [ 2.68952736e-09 2.90451741e-09 4.09077613e-09] [ 2.68952736e-09 -2.90451741e-09 -4.09077613e-09] [-2.68952736e-09 2.90451741e-09 -4.09077613e-09] [ 4.09077613e-09 -2.68952736e-09 -2.90451741e-09] [ 4.09077613e-09 2.68952736e-09 2.90451741e-09] [-4.09077613e-09 2.68952736e-09 -2.90451741e-09] [-4.09077613e-09 -2.68952736e-09 2.90451741e-09] [-2.90451741e-09 4.09077613e-09 -2.68952736e-09] [ 2.90451741e-09 4.09077613e-09 2.68952736e-09] [-2.90451741e-09 -4.09077613e-09 2.68952736e-09] [ 2.90451741e-09 -4.09077613e-09 -2.68952736e-09] [-2.90451741e-09 -2.68952736e-09 -4.09077613e-09] [ 2.90451741e-09 2.68952736e-09 -4.09077613e-09] [-2.90451741e-09 2.68952736e-09 4.09077613e-09] [ 2.90451741e-09 -2.68952736e-09 4.09077613e-09] [-2.68952736e-09 4.09077613e-09 2.90451741e-09] [ 2.68952736e-09 4.09077613e-09 -2.90451741e-09] [ 2.68952736e-09 -4.09077613e-09 2.90451741e-09] [-2.68952736e-09 -4.09077613e-09 -2.90451741e-09] [ 4.09077613e-09 -2.90451741e-09 2.68952736e-09] [ 4.09077613e-09 2.90451741e-09 -2.68952736e-09] [-4.09077613e-09 -2.90451741e-09 -2.68952736e-09] [-4.09077613e-09 2.90451741e-09 2.68952736e-09] [ 1.38133197e-29 -4.97279508e-29 -5.52532786e-29] [ 3.86772951e-29 6.63039344e-29 3.86772951e-29] [ 2.48639754e-29 -3.59146311e-29 3.31519672e-29] [-3.31519672e-29 7.71819236e-29 -2.21013115e-29] [-1.65759836e-29 -2.21013115e-29 -5.73252766e-29] [ 3.31519672e-29 4.42026229e-29 -2.48639754e-29] [ 3.86772951e-29 2.21013115e-29 -4.35119569e-29] [-2.21013115e-29 1.39712791e-47 -1.38133197e-29] [ 4.76559528e-29 -3.31519672e-29 -2.21013115e-29] [ 2.48639754e-29 -2.23540466e-47 2.21013115e-29] [ 4.59292879e-29 -1.10506557e-29 4.42026229e-29] [ 6.90665983e-29 -2.79425582e-48 2.76266393e-30] [ 3.31519672e-29 -6.63039344e-29 8.28799180e-30] [-3.86772951e-29 2.14106455e-29 -2.76266393e-30] [ 1.10506557e-29 -1.10506557e-29 -2.21013115e-29] [ 1.10506557e-29 2.21013115e-29 -2.76266393e-29] [-9.66932376e-30 1.10506557e-29 1.65759836e-29] [ 4.97279508e-29 -6.90665983e-29 2.21013115e-29] [ 3.86772951e-29 4.42026229e-29 -3.31519672e-29] [ 4.97279508e-29 1.10506557e-29 -5.52532786e-29] [-3.31519672e-29 7.18292622e-29 -1.10506557e-29] [ 1.10506557e-29 6.63039344e-29 2.21013115e-29] [ 8.28799180e-30 -1.10506557e-29 -6.35412704e-29] [ 4.69652868e-29 -3.31519672e-29 1.93386475e-29]] stress = [ 2.97087972e-10 2.97087972e-10 2.97087972e-10 -8.37878894e-27 1.19110878e-32 -2.89998824e-49] energy per atom = -14.052732485950093 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0