element(s): ['Mo', 'S'] AFLOW prototype label: A15B19_hP68_176_h2i_efh2i Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.324', '2.0694766', '0.84035134', '0.53359375', '0.83927208', '0.34471646', '0.69100373', '0.040146573', '0.17531478', '0.016759951', '0.063468869', '0.31743306', '0.82691195', '0.87017789', '0.31512841', '0.027874835', '0.95310185', '0.01542253', '0.63576987', '0.85662265'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.83927208 0.34471646 0.25 ] [0.17531478 0.01675995 0.06346887] [0.31743306 0.82691195 0.87017789] [0. 0. 0.84035134] [0.33333333 0.66666667 0.53359375] [0.69100373 0.04014657 0.25 ] [0.31512841 0.02787484 0.95310185] [0.01542253 0.63576987 0.85662265]] spacegroup = 176 cell = [[9.324, 0, 0], [-4.662, 8.0748208648861, 0], [0, 0, 19.2958]] ========================================= Step Time Energy fmax BFGS: 0 13:43:13 -996.529630 100.5080 BFGS: 1 13:43:14 -1111.056711 52.4989 BFGS: 2 13:43:16 -1146.814599 47.5401 BFGS: 3 13:43:16 -1176.170670 48.7711 BFGS: 4 13:43:17 -1203.639190 33.7240 BFGS: 5 13:43:17 -1223.465788 34.7193 BFGS: 6 13:43:18 -1241.067811 21.7700 BFGS: 7 13:43:18 -1253.341245 16.4892 BFGS: 8 13:43:19 -1263.151020 11.8235 BFGS: 9 13:43:19 -1269.514718 7.1007 BFGS: 10 13:43:19 -1274.703872 4.5351 BFGS: 11 13:43:20 -1277.896034 3.1020 BFGS: 12 13:43:20 -1280.713820 4.1663 BFGS: 13 13:43:21 -1283.544571 5.1783 BFGS: 14 13:43:21 -1286.661489 6.0718 BFGS: 15 13:43:22 -1289.925984 6.7363 BFGS: 16 13:43:22 -1293.425380 7.3771 BFGS: 17 13:43:23 -1296.872824 8.0347 BFGS: 18 13:43:23 -1300.774164 8.4084 BFGS: 19 13:43:24 -1305.033919 8.7946 BFGS: 20 13:43:24 -1309.596240 9.2039 BFGS: 21 13:43:24 -1314.413887 9.6395 BFGS: 22 13:43:25 -1319.441929 10.0981 BFGS: 23 13:43:25 -1324.635480 10.5688 BFGS: 24 13:43:26 -1329.960532 11.0504 BFGS: 25 13:43:26 -1335.390443 11.5413 BFGS: 26 13:43:27 -1340.897049 12.0224 BFGS: 27 13:43:27 -1346.478857 12.5008 BFGS: 28 13:43:28 -1352.128892 12.9731 BFGS: 29 13:43:28 -1357.841028 13.4404 BFGS: 30 13:43:28 -1363.623372 13.9018 BFGS: 31 13:43:29 -1369.474536 14.3560 BFGS: 32 13:43:29 -1375.398821 14.8029 BFGS: 33 13:43:29 -1381.398606 15.2386 BFGS: 34 13:43:29 -1387.485688 15.6663 BFGS: 35 13:43:29 -1393.670014 16.0871 BFGS: 36 13:43:29 -1399.944446 16.5010 BFGS: 37 13:43:29 -1406.309038 16.9081 BFGS: 38 13:43:29 -1412.748255 17.3053 BFGS: 39 13:43:29 -1419.239493 17.6930 BFGS: 40 13:43:29 -1425.735028 18.0701 BFGS: 41 13:43:29 -1432.165089 18.4349 BFGS: 42 13:43:30 -1438.435177 18.7841 BFGS: 43 13:43:30 -1444.401674 19.1260 BFGS: 44 13:43:31 -1449.865133 19.4342 BFGS: 45 13:43:31 -1454.501435 19.6920 BFGS: 46 13:43:32 -1458.726991 19.9232 BFGS: 47 13:43:33 -1462.682418 20.1415 BFGS: 48 13:43:34 -1466.506456 20.3519 BFGS: 49 13:43:34 -1470.207629 20.5502 BFGS: 50 13:43:35 -1473.864851 20.7475 BFGS: 51 13:43:36 -1477.459408 20.9437 BFGS: 52 13:43:36 -1481.047331 21.1321 BFGS: 53 13:43:37 -1484.613575 21.3168 BFGS: 54 13:43:37 -1488.198268 21.5020 BFGS: 55 13:43:37 -1491.889306 21.6899 BFGS: 56 13:43:37 -1496.601783 21.9185 BFGS: 57 13:43:37 -1501.603861 22.1476 BFGS: 58 13:43:37 -1508.008199 22.3643 BFGS: 59 13:43:37 -1514.205181 22.5745 BFGS: 60 13:43:37 -1519.432939 22.6991 BFGS: 61 13:43:37 -1524.242658 22.7985 BFGS: 62 13:43:37 -1528.743731 22.8708 BFGS: 63 13:43:37 -1533.000157 22.9334 BFGS: 64 13:43:38 -1537.040595 22.9765 BFGS: 65 13:43:38 -1540.889817 23.0166 BFGS: 66 13:43:38 -1544.561600 23.0458 BFGS: 67 13:43:38 -1548.069287 23.0795 BFGS: 68 13:43:38 -1551.421985 23.1114 BFGS: 69 13:43:38 -1554.632563 23.1411 BFGS: 70 13:43:38 -1557.718052 23.1729 BFGS: 71 13:43:38 -1560.691091 23.2035 BFGS: 72 13:43:38 -1563.576992 23.2291 BFGS: 73 13:43:38 -1566.380896 23.2543 BFGS: 74 13:43:38 -1569.112982 23.2774 BFGS: 75 13:43:38 -1571.781062 23.2964 BFGS: 76 13:43:38 -1574.388758 23.3134 BFGS: 77 13:43:39 -1576.952999 23.3290 BFGS: 78 13:43:39 -1579.482780 23.3361 BFGS: 79 13:43:40 -1581.982108 23.3403 BFGS: 80 13:43:40 -1584.479059 23.3370 BFGS: 81 13:43:41 -1586.990706 23.3283 BFGS: 82 13:43:41 -1589.541243 23.3109 BFGS: 83 13:43:42 -1592.158903 23.2870 BFGS: 84 13:43:42 -1594.874786 23.2519 BFGS: 85 13:43:43 -1597.726644 23.2095 BFGS: 86 13:43:43 -1600.749477 23.1517 BFGS: 87 13:43:44 -1603.978824 23.0909 BFGS: 88 13:43:44 -1607.418067 23.0066 BFGS: 89 13:43:44 -1611.075702 22.9176 BFGS: 90 13:43:45 -1614.558800 22.8281 BFGS: 91 13:43:45 -1617.691858 22.7500 BFGS: 92 13:43:46 -1620.578462 22.6868 BFGS: 93 13:43:46 -1623.308442 22.6297 BFGS: 94 13:43:46 -1625.927586 22.5822 BFGS: 95 13:43:47 -1628.472725 22.5396 BFGS: 96 13:43:47 -1630.962469 22.5131 BFGS: 97 13:43:48 -1633.417324 22.4873 BFGS: 98 13:43:48 -1635.847284 22.4718 BFGS: 99 13:43:49 -1638.267127 22.4579 BFGS: 100 13:43:49 -1640.677758 22.4488 BFGS: 101 13:43:50 -1643.085529 22.4442 BFGS: 102 13:43:50 -1645.495380 22.4450 BFGS: 103 13:43:51 -1647.911358 22.4466 BFGS: 104 13:43:51 -1650.330928 22.4503 BFGS: 105 13:43:51 -1652.693492 22.4278 BFGS: 106 13:43:51 -1654.769090 22.2968 BFGS: 107 13:43:51 -1657.535195 22.3881 BFGS: 108 13:43:51 -1660.260961 22.4492 BFGS: 109 13:43:51 -1662.902787 22.5180 BFGS: 110 13:43:51 -1665.462924 22.5735 BFGS: 111 13:43:52 -1667.950835 22.6360 BFGS: 112 13:43:52 -1670.339887 22.6793 BFGS: 113 13:43:52 -1672.658675 22.7545 BFGS: 114 13:43:52 -1674.985857 22.8102 BFGS: 115 13:43:52 -1677.170816 22.8529 BFGS: 116 13:43:53 -1679.306026 22.8816 BFGS: 117 13:43:53 -1681.352982 22.9045 BFGS: 118 13:43:54 -1683.324157 22.9184 BFGS: 119 13:43:54 -1685.230868 22.9199 BFGS: 120 13:43:55 -1687.054012 22.9113 BFGS: 121 13:43:55 -1688.827269 22.8919 BFGS: 122 13:43:55 -1690.606583 22.8433 BFGS: 123 13:43:56 -1693.068703 22.7055 BFGS: 124 13:43:56 -1695.320662 22.5927 BFGS: 125 13:43:56 -1697.636177 22.4205 BFGS: 126 13:43:56 -1699.967754 22.2604 BFGS: 127 13:43:56 -1702.416812 22.0606 BFGS: 128 13:43:57 -1704.575149 21.8957 BFGS: 129 13:43:57 -1706.711855 21.7241 BFGS: 130 13:43:58 -1708.746660 21.5633 BFGS: 131 13:43:58 -1710.760720 21.4055 BFGS: 132 13:43:58 -1712.736085 21.2609 BFGS: 133 13:43:58 -1714.699579 21.1151 BFGS: 134 13:43:59 -1716.639602 20.9737 BFGS: 135 13:43:59 -1718.576718 20.8366 BFGS: 136 13:43:59 -1720.503747 20.7021 BFGS: 137 13:44:00 -1722.428912 20.5615 BFGS: 138 13:44:00 -1724.343172 20.4222 BFGS: 139 13:44:00 -1726.259142 20.2796 BFGS: 140 13:44:01 -1728.170924 20.1334 BFGS: 141 13:44:01 -1730.085375 19.9887 BFGS: 142 13:44:02 -1731.997265 19.8435 BFGS: 143 13:44:02 -1733.913106 19.6966 BFGS: 144 13:44:02 -1735.828037 19.5490 BFGS: 145 13:44:02 -1737.748230 19.4088 BFGS: 146 13:44:03 -1739.672011 19.2606 BFGS: 147 13:44:03 -1741.598052 19.1140 BFGS: 148 13:44:04 -1743.527884 18.9663 BFGS: 149 13:44:04 -1745.466635 18.8244 BFGS: 150 13:44:04 -1747.413094 18.6833 BFGS: 151 13:44:05 -1749.364704 18.5398 BFGS: 152 13:44:05 -1751.308044 18.3918 BFGS: 153 13:44:05 -1753.230135 18.2457 BFGS: 154 13:44:06 -1755.128888 18.1023 BFGS: 155 13:44:06 -1757.000104 17.9637 BFGS: 156 13:44:06 -1758.847947 17.8219 BFGS: 157 13:44:07 -1760.670628 17.6857 BFGS: 158 13:44:08 -1762.471261 17.5569 BFGS: 159 13:44:08 -1764.253618 17.4256 BFGS: 160 13:44:09 -1766.010536 17.2936 BFGS: 161 13:44:09 -1767.743064 17.1638 BFGS: 162 13:44:10 -1769.455925 17.0375 BFGS: 163 13:44:10 -1771.144166 16.9131 BFGS: 164 13:44:11 -1772.809509 16.7927 BFGS: 165 13:44:11 -1774.443536 16.6769 BFGS: 166 13:44:12 -1776.056758 16.5657 BFGS: 167 13:44:12 -1777.638995 16.4538 BFGS: 168 13:44:13 -1779.177768 16.3436 BFGS: 169 13:44:13 -1780.686422 16.2389 BFGS: 170 13:44:14 -1782.153148 16.1388 BFGS: 171 13:44:14 -1783.585712 16.0372 BFGS: 172 13:44:15 -1784.972373 15.9378 BFGS: 173 13:44:15 -1786.309879 15.8425 BFGS: 174 13:44:16 -1787.579231 15.7487 BFGS: 175 13:44:16 -1788.806844 15.6573 BFGS: 176 13:44:17 -1789.983905 15.5681 BFGS: 177 13:44:17 -1791.122776 15.4817 BFGS: 178 13:44:18 -1792.211690 15.3984 BFGS: 179 13:44:18 -1793.218139 15.3194 BFGS: 180 13:44:18 -1794.164740 15.2412 BFGS: 181 13:44:19 -1795.129595 15.1588 BFGS: 182 13:44:19 -1796.102114 15.0762 BFGS: 183 13:44:19 -1797.065427 14.9929 BFGS: 184 13:44:20 -1798.015212 14.9103 BFGS: 185 13:44:20 -1798.917738 14.8269 BFGS: 186 13:44:21 -1799.868058 14.7408 BFGS: 187 13:44:21 -1800.828267 14.6539 BFGS: 188 13:44:21 -1801.768953 14.5647 BFGS: 189 13:44:22 -1802.762261 14.4728 BFGS: 190 13:44:22 -1803.771162 14.3792 BFGS: 191 13:44:22 -1804.749543 14.2935 BFGS: 192 13:44:23 -1806.561311 14.1844 BFGS: 193 13:44:23 -1807.972427 14.0772 BFGS: 194 13:44:23 -1809.818806 13.9587 BFGS: 195 13:44:23 -1811.600830 13.8407 BFGS: 196 13:44:24 -1813.552279 13.7179 BFGS: 197 13:44:24 -1815.532054 13.5930 BFGS: 198 13:44:24 -1817.471811 13.4812 BFGS: 199 13:44:25 -1819.394944 13.3650 BFGS: 200 13:44:25 -1821.219962 13.2581 BFGS: 201 13:44:25 -1823.089834 13.1455 BFGS: 202 13:44:26 -1824.852454 13.0408 BFGS: 203 13:44:26 -1826.662378 12.9262 BFGS: 204 13:44:26 -1828.468861 12.8239 BFGS: 205 13:44:27 -1830.307422 13.1286 BFGS: 206 13:44:27 -1832.079568 13.4287 BFGS: 207 13:44:28 -1833.877325 13.7263 BFGS: 208 13:44:28 -1835.704368 14.0239 BFGS: 209 13:44:28 -1837.520387 14.3197 BFGS: 210 13:44:29 -1839.422580 14.6172 BFGS: 211 13:44:29 -1841.289342 14.9128 BFGS: 212 13:44:30 -1843.100213 15.1868 BFGS: 213 13:44:30 -1844.944273 15.4720 BFGS: 214 13:44:31 -1846.633776 15.7170 BFGS: 215 13:44:31 -1848.355335 15.9702 BFGS: 216 13:44:32 -1849.969178 16.1983 BFGS: 217 13:44:32 -1851.634040 16.4393 BFGS: 218 13:44:33 -1853.107926 16.6352 BFGS: 219 13:44:33 -1854.731785 16.8716 BFGS: 220 13:44:34 -1856.046552 17.0341 BFGS: 221 13:44:34 -1857.610585 17.2561 BFGS: 222 13:44:34 -1858.968107 17.4270 BFGS: 223 13:44:35 -1860.355411 17.6058 BFGS: 224 13:44:35 -1861.708882 17.7778 BFGS: 225 13:44:35 -1863.019617 17.9381 BFGS: 226 13:44:36 -1864.313836 18.0945 BFGS: 227 13:44:36 -1865.600740 18.2486 BFGS: 228 13:44:36 -1866.889558 18.4018 BFGS: 229 13:44:36 -1868.173532 18.5565 BFGS: 230 13:44:37 -1869.494999 18.7154 BFGS: 231 13:44:37 -1870.689308 18.8352 BFGS: 232 13:44:37 -1872.080697 19.0192 BFGS: 233 13:44:38 -1873.627440 19.2503 BFGS: 234 13:44:38 -1874.803222 19.3605 BFGS: 235 13:44:39 -1876.003601 19.4772 BFGS: 236 13:44:39 -1877.335842 19.6691 BFGS: 237 13:44:39 -1878.629261 19.8267 BFGS: 238 13:44:40 -1879.927204 19.9836 BFGS: 239 13:44:40 -1881.225222 20.1354 BFGS: 240 13:44:40 -1882.513338 20.2878 BFGS: 241 13:44:40 -1883.805609 20.4392 BFGS: 242 13:44:41 -1885.065955 20.5832 BFGS: 243 13:44:41 -1886.331303 20.7233 BFGS: 244 13:44:41 -1887.594551 20.8607 BFGS: 245 13:44:42 -1888.842523 20.9915 BFGS: 246 13:44:42 -1890.090888 21.1211 BFGS: 247 13:44:42 -1891.335658 21.2485 BFGS: 248 13:44:43 -1892.563583 21.3691 BFGS: 249 13:44:43 -1893.788058 21.4878 BFGS: 250 13:44:44 -1895.008290 21.6033 BFGS: 251 13:44:44 -1896.218663 21.7163 BFGS: 252 13:44:44 -1897.422936 21.8256 BFGS: 253 13:44:45 -1898.622719 21.9331 BFGS: 254 13:44:45 -1899.799565 22.0318 BFGS: 255 13:44:46 -1900.977672 22.1320 BFGS: 256 13:44:46 -1902.128147 22.2237 BFGS: 257 13:44:46 -1903.284586 22.3183 BFGS: 258 13:44:47 -1904.387905 22.3983 BFGS: 259 13:44:47 -1905.512382 22.4926 BFGS: 260 13:44:47 -1906.556661 22.5659 BFGS: 261 13:44:48 -1907.611129 22.6558 BFGS: 262 13:44:48 -1908.553890 22.7148 BFGS: 263 13:44:49 -1909.478024 22.8011 BFGS: 264 13:44:49 -1910.316318 22.8488 BFGS: 265 13:44:50 -1911.206238 22.9429 BFGS: 266 13:44:50 -1912.084633 23.0146 BFGS: 267 13:44:50 -1912.979480 23.1157 BFGS: 268 13:44:51 -1913.848285 23.2058 BFGS: 269 13:44:51 -1914.732779 23.3131 BFGS: 270 13:44:52 -1915.606743 23.4169 BFGS: 271 13:44:52 -1916.493473 23.5326 BFGS: 272 13:44:53 -1917.374609 23.6492 BFGS: 273 13:44:53 -1918.259721 23.7709 BFGS: 274 13:44:53 -1919.141305 23.8963 BFGS: 275 13:44:54 -1920.026018 24.0239 BFGS: 276 13:44:54 -1920.910127 24.1563 BFGS: 277 13:44:54 -1921.792354 24.2897 BFGS: 278 13:44:55 -1922.674145 24.4277 BFGS: 279 13:44:55 -1923.555430 24.5635 BFGS: 280 13:44:56 -1924.436264 24.7066 BFGS: 281 13:44:56 -1925.313844 24.8456 BFGS: 282 13:44:56 -1926.188796 24.9941 BFGS: 283 13:44:56 -1927.054668 25.1298 BFGS: 284 13:44:57 -1927.931801 25.2831 BFGS: 285 13:44:57 -1928.795422 25.4187 BFGS: 286 13:44:58 -1929.668969 25.5761 BFGS: 287 13:44:58 -1930.527974 25.7114 BFGS: 288 13:44:58 -1931.401827 25.8713 BFGS: 289 13:44:59 -1932.259967 26.0094 BFGS: 290 13:44:59 -1933.130868 26.1673 BFGS: 291 13:44:59 -1933.988379 26.3082 BFGS: 292 13:44:59 -1934.857075 26.4655 BFGS: 293 13:44:59 -1935.710873 26.6081 BFGS: 294 13:45:00 -1936.577103 26.7656 BFGS: 295 13:45:00 -1937.428382 26.9090 BFGS: 296 13:45:00 -1938.292675 27.0704 BFGS: 297 13:45:01 -1939.138355 27.2138 BFGS: 298 13:45:01 -1940.007266 27.3771 BFGS: 299 13:45:01 -1940.852566 27.5181 BFGS: 300 13:45:02 -1941.728633 27.6833 BFGS: 301 13:45:02 -1942.567938 27.8206 BFGS: 302 13:45:03 -1943.453760 27.9904 BFGS: 303 13:45:03 -1944.299562 28.1264 BFGS: 304 13:45:04 -1945.193451 28.2933 BFGS: 305 13:45:04 -1946.055950 28.4308 BFGS: 306 13:45:04 -1946.956360 28.5907 BFGS: 307 13:45:05 -1947.838207 28.7270 BFGS: 308 13:45:05 -1948.755003 28.8797 BFGS: 309 13:45:06 -1949.663690 29.0141 BFGS: 310 13:45:06 -1950.606739 29.1632 BFGS: 311 13:45:07 -1951.545809 29.2894 BFGS: 312 13:45:07 -1952.524153 29.4253 BFGS: 313 13:45:07 -1953.506412 29.5399 BFGS: 314 13:45:07 -1954.531309 29.6617 BFGS: 315 13:45:08 -1955.563898 29.7596 BFGS: 316 13:45:08 -1956.642933 29.8694 BFGS: 317 13:45:09 -1957.722820 29.9567 BFGS: 318 13:45:09 -1958.828570 30.0555 BFGS: 319 13:45:09 -1959.919759 30.1322 BFGS: 320 13:45:09 -1961.026901 30.2434 BFGS: 321 13:45:09 -1962.083334 30.3127 BFGS: 322 13:45:10 -1963.165599 30.4426 BFGS: 323 13:45:10 -1964.178127 30.5070 BFGS: 324 13:45:11 -1965.221952 30.6466 BFGS: 325 13:45:11 -1966.195046 30.7131 BFGS: 326 13:45:12 -1967.192167 30.8507 BFGS: 327 13:45:12 -1968.125152 30.9216 BFGS: 328 13:45:12 -1969.078865 31.0508 BFGS: 329 13:45:13 -1969.968889 31.1230 BFGS: 330 13:45:13 -1970.885025 31.2501 BFGS: 331 13:45:13 -1971.723715 31.3164 BFGS: 332 13:45:13 -1972.607842 31.4414 BFGS: 333 13:45:13 -1973.402601 31.4942 BFGS: 334 13:45:14 -1974.234219 31.6019 BFGS: 335 13:45:14 -1974.998413 31.8267 BFGS: 336 13:45:14 -1975.766467 31.9971 BFGS: 337 13:45:14 -1976.495236 32.2088 BFGS: 338 13:45:15 -1977.209338 32.3492 BFGS: 339 13:45:15 -1977.896919 32.4940 BFGS: 340 13:45:15 -1978.565124 32.5999 BFGS: 341 13:45:15 -1979.213386 32.7003 BFGS: 342 13:45:16 -1979.839875 32.7745 BFGS: 343 13:45:16 -1980.452376 32.8224 BFGS: 344 13:45:16 -1981.040696 32.8712 BFGS: 345 13:45:17 -1981.624732 32.8784 BFGS: 346 13:45:17 -1982.178432 32.9177 BFGS: 347 13:45:17 -1982.739888 32.8877 BFGS: 348 13:45:17 -1983.265335 32.9084 BFGS: 349 13:45:18 -1983.804080 32.8680 BFGS: 350 13:45:18 -1984.312270 33.0668 BFGS: 351 13:45:18 -1984.832374 33.0678 BFGS: 352 13:45:18 -1985.329746 33.2995 BFGS: 353 13:45:18 -1985.841180 33.2843 BFGS: 354 13:45:18 -1986.331390 33.5459 BFGS: 355 13:45:18 -1986.843098 33.4841 BFGS: 356 13:45:18 -1987.331008 33.8117 BFGS: 357 13:45:18 -1987.847048 33.7190 BFGS: 358 13:45:19 -1988.342856 34.0607 BFGS: 359 13:45:19 -1988.865875 34.0344 BFGS: 360 13:45:19 -1989.380069 34.3247 BFGS: 361 13:45:20 -1989.918523 34.4040 BFGS: 362 13:45:20 -1990.459627 34.6740 BFGS: 363 13:45:20 -1991.025039 34.8361 BFGS: 364 13:45:21 -1991.601020 35.1280 BFGS: 365 13:45:21 -1992.203659 35.3748 BFGS: 366 13:45:21 -1992.825018 35.7167 BFGS: 367 13:45:21 -1993.478739 36.0459 BFGS: 368 13:45:21 -1994.157942 36.4784 BFGS: 369 13:45:21 -1994.881827 36.9134 BFGS: 370 13:45:22 -1995.645863 37.4795 BFGS: 371 13:45:22 -1996.481927 38.0741 BFGS: 372 13:45:22 -1997.391813 38.9235 BFGS: 373 13:45:22 -1998.481663 39.7012 BFGS: 374 13:45:23 -1999.498122 41.2832 BFGS: 375 13:45:23 -2000.229912 40.8264 BFGS: 376 13:45:23 -2001.052912 42.2324 BFGS: 377 13:45:24 -2001.780551 42.3696 BFGS: 378 13:45:24 -2002.426724 42.2862 BFGS: 379 13:45:25 -2002.999132 42.4047 BFGS: 380 13:45:25 -2003.560584 42.1873 BFGS: 381 13:45:25 -2004.096522 42.1729 BFGS: 382 13:45:26 -2004.630228 41.9523 BFGS: 383 13:45:26 -2005.157675 41.8204 BFGS: 384 13:45:26 -2005.689912 41.6033 BFGS: 385 13:45:27 -2006.228416 41.3965 BFGS: 386 13:45:27 -2006.779677 41.1579 BFGS: 387 13:45:27 -2007.345801 40.9078 BFGS: 388 13:45:28 -2007.927627 40.6332 BFGS: 389 13:45:28 -2008.524315 40.3614 BFGS: 390 13:45:28 -2009.137329 40.0647 BFGS: 391 13:45:29 -2009.768995 39.7630 BFGS: 392 13:45:29 -2010.418822 39.4443 BFGS: 393 13:45:29 -2011.089938 39.1099 BFGS: 394 13:45:30 -2011.786751 38.7530 BFGS: 395 13:45:30 -2012.514806 38.3774 BFGS: 396 13:45:30 -2013.281926 37.9512 BFGS: 397 13:45:31 -2014.104492 37.4918 BFGS: 398 13:45:31 -2014.990749 36.9760 BFGS: 399 13:45:31 -2015.955305 36.4056 BFGS: 400 13:45:32 -2017.019374 35.7507 BFGS: 401 13:45:32 -2018.211863 34.9986 BFGS: 402 13:45:32 -2019.576096 34.1114 BFGS: 403 13:45:33 -2021.190657 33.0203 BFGS: 404 13:45:33 -2023.243828 31.5422 BFGS: 405 13:45:34 -2025.897742 29.3727 BFGS: 406 13:45:34 -2028.420463 27.3924 BFGS: 407 13:45:34 -2029.450218 27.2747 BFGS: 408 13:45:35 -2030.326300 27.2002 BFGS: 409 13:45:35 -2031.147543 27.0879 BFGS: 410 13:45:36 -2031.937145 26.9644 BFGS: 411 13:45:36 -2032.710396 26.8417 BFGS: 412 13:45:36 -2033.481718 26.7161 BFGS: 413 13:45:36 -2034.261692 26.5891 BFGS: 414 13:45:36 -2035.049472 26.4729 BFGS: 415 13:45:36 -2035.847099 26.3673 BFGS: 416 13:45:37 -2036.648584 26.2696 BFGS: 417 13:45:37 -2037.460580 26.1752 BFGS: 418 13:45:37 -2038.269327 26.0865 BFGS: 419 13:45:37 -2039.093815 25.9861 BFGS: 420 13:45:37 -2039.903362 25.8862 BFGS: 421 13:45:37 -2040.738809 25.7573 BFGS: 422 13:45:37 -2041.539684 25.6453 BFGS: 423 13:45:37 -2042.375474 25.4552 BFGS: 424 13:45:37 -2043.180941 25.2877 BFGS: 425 13:45:37 -2044.014854 25.0342 BFGS: 426 13:45:37 -2044.833956 24.7910 BFGS: 427 13:45:37 -2045.674966 24.4590 BFGS: 428 13:45:38 -2046.475334 24.1459 BFGS: 429 13:45:38 -2047.216900 23.8076 BFGS: 430 13:45:38 -2047.906615 23.5083 BFGS: 431 13:45:38 -2048.556993 23.2027 BFGS: 432 13:45:38 -2049.173134 22.9443 BFGS: 433 13:45:38 -2049.759885 22.7060 BFGS: 434 13:45:38 -2050.315248 22.5348 BFGS: 435 13:45:38 -2050.833743 22.4328 BFGS: 436 13:45:38 -2051.300218 22.4836 BFGS: 437 13:45:38 -2051.706138 22.7752 BFGS: 438 13:45:38 -2052.065467 23.3580 BFGS: 439 13:45:38 -2052.390537 24.0484 BFGS: 440 13:45:38 -2052.688434 24.7664 BFGS: 441 13:45:38 -2052.964209 25.4408 BFGS: 442 13:45:38 -2053.220027 26.0612 BFGS: 443 13:45:39 -2053.457315 26.5772 BFGS: 444 13:45:39 -2053.676592 26.9835 BFGS: 445 13:45:39 -2053.878468 27.2569 BFGS: 446 13:45:39 -2054.062033 27.4044 BFGS: 447 13:45:39 -2054.227417 27.4023 BFGS: 448 13:45:39 -2054.373525 27.2677 BFGS: 449 13:45:39 -2054.500245 26.9655 BFGS: 450 13:45:39 -2054.606228 26.5324 BFGS: 451 13:45:39 -2054.691699 25.8902 BFGS: 452 13:45:39 -2054.755999 25.1125 BFGS: 453 13:45:39 -2054.802897 23.8796 BFGS: 454 13:45:39 -2054.831925 23.1590 BFGS: 455 13:45:39 -2054.878282 21.3737 BFGS: 456 13:45:39 -2054.940081 20.5010 BFGS: 457 13:45:39 -2055.026487 19.6600 BFGS: 458 13:45:40 -2055.102941 19.4745 BFGS: 459 13:45:40 -2055.209944 19.6658 BFGS: 460 13:45:40 -2055.398501 20.2722 BFGS: 461 13:45:40 -2055.660130 21.3473 BFGS: 462 13:45:40 -2055.934538 22.3645 BFGS: 463 13:45:40 -2056.106004 22.7712 BFGS: 464 13:45:40 -2056.286809 23.0771 BFGS: 465 13:45:40 -2056.493797 23.3874 BFGS: 466 13:45:40 -2056.734496 23.7262 BFGS: 467 13:45:40 -2057.013924 24.0971 BFGS: 468 13:45:41 -2057.346181 24.5385 BFGS: 469 13:45:41 -2057.751567 25.0630 BFGS: 470 13:45:41 -2058.272555 25.7220 BFGS: 471 13:45:41 -2058.989502 26.5800 BFGS: 472 13:45:41 -2059.717265 27.3594 BFGS: 473 13:45:41 -2060.485599 28.0287 BFGS: 474 13:45:41 -2061.324023 28.6043 BFGS: 475 13:45:41 -2062.239470 29.0920 BFGS: 476 13:45:41 -2063.233050 29.4735 BFGS: 477 13:45:42 -2064.310591 29.7490 BFGS: 478 13:45:42 -2065.494386 29.8890 BFGS: 479 13:45:42 -2066.806032 29.8744 BFGS: 480 13:45:42 -2068.282961 29.6603 BFGS: 481 13:45:42 -2069.984938 29.1804 BFGS: 482 13:45:42 -2072.040326 28.2982 BFGS: 483 13:45:42 -2074.710431 26.7088 BFGS: 484 13:45:42 -2078.125135 23.9808 BFGS: 485 13:45:43 -2081.318513 20.7954 BFGS: 486 13:45:43 -2083.456602 18.5897 BFGS: 487 13:45:43 -2085.449980 16.6657 BFGS: 488 13:45:43 -2087.532830 14.7715 BFGS: 489 13:45:43 -2089.331135 13.2165 BFGS: 490 13:45:43 -2090.918448 11.9231 BFGS: 491 13:45:43 -2092.353420 10.8091 BFGS: 492 13:45:43 -2093.671777 9.8223 BFGS: 493 13:45:43 -2094.893083 8.9369 BFGS: 494 13:45:43 -2096.020920 8.1337 BFGS: 495 13:45:43 -2097.070213 7.5680 BFGS: 496 13:45:43 -2098.041438 7.3459 BFGS: 497 13:45:43 -2098.943803 7.1021 BFGS: 498 13:45:43 -2099.775919 6.8615 BFGS: 499 13:45:44 -2100.541929 6.6037 BFGS: 500 13:45:44 -2101.249833 6.3367 BFGS: 501 13:45:44 -2101.903966 6.0747 BFGS: 502 13:45:44 -2102.507788 5.8119 BFGS: 503 13:45:44 -2103.063599 5.5436 BFGS: 504 13:45:44 -2103.576288 5.2717 BFGS: 505 13:45:44 -2104.051244 5.0017 BFGS: 506 13:45:44 -2104.490290 4.7320 BFGS: 507 13:45:44 -2104.897889 4.4625 BFGS: 508 13:45:44 -2105.275114 4.2043 BFGS: 509 13:45:44 -2105.626973 3.9411 BFGS: 510 13:45:44 -2105.954631 3.6855 BFGS: 511 13:45:44 -2106.262423 3.4322 BFGS: 512 13:45:45 -2106.550285 3.1753 BFGS: 513 13:45:45 -2106.823819 2.9185 BFGS: 514 13:45:45 -2107.080166 2.6681 BFGS: 515 13:45:45 -2107.329064 2.4104 BFGS: 516 13:45:45 -2107.559325 2.1687 BFGS: 517 13:45:45 -2107.793305 1.9079 BFGS: 518 13:45:45 -2108.003011 1.6919 BFGS: 519 13:45:45 -2108.223114 1.6946 BFGS: 520 13:45:45 -2108.424944 1.7114 BFGS: 521 13:45:45 -2108.630626 1.7325 BFGS: 522 13:45:45 -2108.830197 1.7636 BFGS: 523 13:45:45 -2109.031228 1.8041 BFGS: 524 13:45:45 -2109.231367 1.8573 BFGS: 525 13:45:45 -2109.434061 1.9203 BFGS: 526 13:45:46 -2109.638657 1.9969 BFGS: 527 13:45:46 -2109.848888 2.0870 BFGS: 528 13:45:46 -2110.067545 2.1922 BFGS: 529 13:45:46 -2110.297750 2.3189 BFGS: 530 13:45:46 -2110.546728 2.4701 BFGS: 531 13:45:46 -2110.826743 2.6586 BFGS: 532 13:45:46 -2111.152118 2.8908 BFGS: 533 13:45:46 -2111.558743 3.1938 BFGS: 534 13:45:46 -2112.086691 3.6931 BFGS: 535 13:45:46 -2112.772554 4.6127 BFGS: 536 13:45:46 -2113.435551 5.5005 BFGS: 537 13:45:46 -2114.115072 6.3919 BFGS: 538 13:45:46 -2114.868170 7.3232 BFGS: 539 13:45:46 -2115.730371 8.2979 BFGS: 540 13:45:46 -2116.849588 9.4610 BFGS: 541 13:45:47 -2118.197827 10.3634 BFGS: 542 13:45:47 -2119.426803 10.0209 BFGS: 543 13:45:47 -2120.182522 9.5822 BFGS: 544 13:45:47 -2120.968023 9.0983 BFGS: 545 13:45:47 -2121.733726 8.6134 BFGS: 546 13:45:47 -2122.407485 8.1145 BFGS: 547 13:45:47 -2123.085080 7.6077 BFGS: 548 13:45:47 -2123.679767 7.0829 BFGS: 549 13:45:47 -2124.265602 6.5620 BFGS: 550 13:45:47 -2124.777165 6.0294 BFGS: 551 13:45:47 -2125.263388 5.4937 BFGS: 552 13:45:47 -2125.686327 4.9590 BFGS: 553 13:45:47 -2126.071352 4.4296 BFGS: 554 13:45:47 -2126.401915 3.9104 BFGS: 555 13:45:48 -2126.691357 3.3985 BFGS: 556 13:45:48 -2126.934327 2.8973 BFGS: 557 13:45:48 -2127.139306 2.4159 BFGS: 558 13:45:48 -2127.306080 1.9448 BFGS: 559 13:45:48 -2127.442278 1.4928 BFGS: 560 13:45:48 -2127.550339 1.1541 BFGS: 561 13:45:48 -2127.636410 1.1205 BFGS: 562 13:45:48 -2127.704550 1.3136 BFGS: 563 13:45:48 -2127.759708 1.4845 BFGS: 564 13:45:48 -2127.805005 1.6231 BFGS: 565 13:45:48 -2127.843658 1.7303 BFGS: 566 13:45:48 -2127.877727 1.8042 BFGS: 567 13:45:48 -2127.910421 1.8405 BFGS: 568 13:45:48 -2127.943070 1.8276 BFGS: 569 13:45:49 -2127.972167 1.7532 BFGS: 570 13:45:49 -2127.999203 1.6269 BFGS: 571 13:45:49 -2128.016577 1.5186 BFGS: 572 13:45:49 -2128.028882 1.4153 BFGS: 573 13:45:49 -2128.037483 1.4747 BFGS: 574 13:45:49 -2128.049882 1.7680 BFGS: 575 13:45:49 -2128.061376 2.0646 BFGS: 576 13:45:49 -2128.074031 2.4093 BFGS: 577 13:45:49 -2128.084740 2.6493 BFGS: 578 13:45:49 -2128.093106 2.7694 BFGS: 579 13:45:49 -2128.098853 2.7974 BFGS: 580 13:45:49 -2128.103064 2.8085 BFGS: 581 13:45:49 -2128.107070 2.8328 BFGS: 582 13:45:49 -2128.111004 2.8687 BFGS: 583 13:45:49 -2128.115696 2.9139 BFGS: 584 13:45:50 -2128.122692 2.9501 BFGS: 585 13:45:50 -2128.136056 2.9606 BFGS: 586 13:45:50 -2128.150585 2.9201 BFGS: 587 13:45:50 -2128.166610 2.8540 BFGS: 588 13:45:50 -2128.183695 2.7718 BFGS: 589 13:45:50 -2128.201446 2.6798 BFGS: 590 13:45:50 -2128.219559 2.5811 BFGS: 591 13:45:50 -2128.237786 2.4778 BFGS: 592 13:45:50 -2128.255918 2.3712 BFGS: 593 13:45:50 -2128.273781 2.2626 BFGS: 594 13:45:50 -2128.291228 2.1526 BFGS: 595 13:45:50 -2128.308138 2.0418 BFGS: 596 13:45:50 -2128.324413 1.9305 BFGS: 597 13:45:50 -2128.339974 1.8192 BFGS: 598 13:45:51 -2128.354760 1.7080 BFGS: 599 13:45:51 -2128.368723 1.5970 BFGS: 600 13:45:51 -2128.381828 1.4864 BFGS: 601 13:45:51 -2128.394049 1.3762 BFGS: 602 13:45:51 -2128.405368 1.2665 BFGS: 603 13:45:51 -2128.415772 1.1574 BFGS: 604 13:45:51 -2128.425256 1.0488 BFGS: 605 13:45:51 -2128.433815 0.9407 BFGS: 606 13:45:51 -2128.441450 0.8333 BFGS: 607 13:45:51 -2128.448163 0.7266 BFGS: 608 13:45:51 -2128.453960 0.6205 BFGS: 609 13:45:51 -2128.458861 0.5151 BFGS: 610 13:45:51 -2128.462870 0.4141 BFGS: 611 13:45:51 -2128.465989 0.3113 BFGS: 612 13:45:51 -2128.468227 0.2087 BFGS: 613 13:45:52 -2128.469594 0.1072 BFGS: 614 13:45:52 -2128.470105 0.0076 BFGS: 615 13:45:52 -2128.470110 0.0013 BFGS: 616 13:45:52 -2128.470110 0.0010 BFGS: 617 13:45:52 -2128.470110 0.0004 BFGS: 618 13:45:52 -2128.470110 0.0003 BFGS: 619 13:45:52 -2128.470110 0.0001 BFGS: 620 13:45:52 -2128.470110 0.0000 BFGS: 621 13:45:52 -2128.470110 0.0000 BFGS: 622 13:45:52 -2128.470110 0.0000 BFGS: 623 13:45:52 -2128.470110 0.0000 BFGS: 624 13:45:52 -2128.470110 0.0000 BFGS: 625 13:45:52 -2128.470110 0.0000 BFGS: 626 13:45:52 -2128.470110 0.0000 BFGS: 627 13:45:53 -2128.470110 0.0000 BFGS: 628 13:45:53 -2128.470110 0.0000 BFGS: 629 13:45:53 -2128.470110 0.0000 Minimization converged after 629 steps. Maximum force component: 6.929603139310203e-09 eV/Angstrom Maximum stress component: 1.24309986574516e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[9.31962189e-02 4.70942967e-01 2.50000000e-01] [5.29057033e-01 6.22253252e-01 2.50000000e-01] [3.77746748e-01 9.06803781e-01 2.50000000e-01] [9.06803781e-01 5.29057033e-01 7.50000000e-01] [4.70942967e-01 3.77746748e-01 7.50000000e-01] [6.22253252e-01 9.31962189e-02 7.50000000e-01] [1.48531961e-01 8.82950516e-01 7.68768040e-02] [1.17049484e-01 2.65581445e-01 7.68768040e-02] [7.34418555e-01 8.51468039e-01 7.68768040e-02] [8.51468039e-01 1.17049484e-01 5.76876804e-01] [8.82950516e-01 7.34418555e-01 5.76876804e-01] [2.65581445e-01 1.48531961e-01 5.76876804e-01] [8.51468039e-01 1.17049484e-01 9.23123196e-01] [8.82950516e-01 7.34418555e-01 9.23123196e-01] [2.65581445e-01 1.48531961e-01 9.23123196e-01] [1.48531961e-01 8.82950516e-01 4.23123196e-01] [1.17049484e-01 2.65581445e-01 4.23123196e-01] [7.34418555e-01 8.51468039e-01 4.23123196e-01] [2.75506461e-01 8.36075230e-01 8.51270593e-01] [1.63924770e-01 4.39431231e-01 8.51270593e-01] [5.60568769e-01 7.24493539e-01 8.51270593e-01] [7.24493539e-01 1.63924770e-01 3.51270593e-01] [8.36075230e-01 5.60568769e-01 3.51270593e-01] [4.39431231e-01 2.75506461e-01 3.51270593e-01] [7.24493539e-01 1.63924770e-01 1.48729407e-01] [8.36075230e-01 5.60568769e-01 1.48729407e-01] [4.39431231e-01 2.75506461e-01 1.48729407e-01] [2.75506461e-01 8.36075230e-01 6.48729407e-01] [1.63924770e-01 4.39431231e-01 6.48729407e-01] [5.60568769e-01 7.24493539e-01 6.48729407e-01] [2.05250806e-16 2.19987151e-16 8.18733837e-01] [2.05250806e-16 2.19987151e-16 3.18733837e-01] [2.05250806e-16 2.19987151e-16 1.81266163e-01] [2.05250806e-16 2.19987151e-16 6.81266163e-01] [3.33333333e-01 6.66666667e-01 5.18771459e-01] [6.66666667e-01 3.33333333e-01 1.87714591e-02] [6.66666667e-01 3.33333333e-01 4.81228541e-01] [3.33333333e-01 6.66666667e-01 9.81228541e-01] [7.67172448e-01 9.48494481e-01 2.50000000e-01] [5.15055187e-02 8.18677967e-01 2.50000000e-01] [1.81322033e-01 2.32827552e-01 2.50000000e-01] [2.32827552e-01 5.15055187e-02 7.50000000e-01] [9.48494481e-01 1.81322033e-01 7.50000000e-01] [8.18677967e-01 7.67172448e-01 7.50000000e-01] [4.64087175e-01 7.65067105e-02 3.43635238e-02] [9.23493290e-01 3.87580465e-01 3.43635238e-02] [6.12419535e-01 5.35912825e-01 3.43635238e-02] [5.35912825e-01 9.23493290e-01 5.34363524e-01] [7.65067105e-02 6.12419535e-01 5.34363524e-01] [3.87580465e-01 4.64087175e-01 5.34363524e-01] [5.35912825e-01 9.23493290e-01 9.65636476e-01] [7.65067105e-02 6.12419535e-01 9.65636476e-01] [3.87580465e-01 4.64087175e-01 9.65636476e-01] [4.64087175e-01 7.65067105e-02 4.65636476e-01] [9.23493290e-01 3.87580465e-01 4.65636476e-01] [6.12419535e-01 5.35912825e-01 4.65636476e-01] [8.33015246e-01 4.05235560e-01 9.06214918e-01] [5.94764440e-01 4.27779686e-01 9.06214918e-01] [5.72220314e-01 1.66984754e-01 9.06214918e-01] [1.66984754e-01 5.94764440e-01 4.06214918e-01] [4.05235560e-01 5.72220314e-01 4.06214918e-01] [4.27779686e-01 8.33015246e-01 4.06214918e-01] [1.66984754e-01 5.94764440e-01 9.37850820e-02] [4.05235560e-01 5.72220314e-01 9.37850820e-02] [4.27779686e-01 8.33015246e-01 9.37850820e-02] [8.33015246e-01 4.05235560e-01 5.93785082e-01] [5.94764440e-01 4.27779686e-01 5.93785082e-01] [5.72220314e-01 1.66984754e-01 5.93785082e-01]] cellpar = Cell([[8.369313000061448, 0.21711894265800433, 8.479163341171677e-34], [-4.372687020015385, 7.139478198947549, 2.034840537153353e-33], [2.1277787328700394e-33, 6.093831895124154e-33, 14.505835354335892]]) forces = [[-2.05212391e-09 6.26929728e-10 5.34010699e-29] [ 4.83124886e-10 -2.09065631e-09 2.28861728e-29] [ 1.56899903e-09 1.46372658e-09 3.43292592e-29] [ 2.05212391e-09 -6.26929728e-10 1.22059588e-28] [-4.83124886e-10 2.09065631e-09 6.69576223e-43] [-1.56899903e-09 -1.46372658e-09 -6.45113550e-43] [ 8.14473483e-10 -3.28834663e-09 -1.54921233e-10] [ 2.44055497e-09 2.34952804e-09 -1.54921233e-10] [-3.25502846e-09 9.38818587e-10 -1.54921233e-10] [-8.14473483e-10 3.28834663e-09 -1.54921233e-10] [-2.44055497e-09 -2.34952804e-09 -1.54921233e-10] [ 3.25502846e-09 -9.38818587e-10 -1.54921233e-10] [-8.14473483e-10 3.28834663e-09 1.54921233e-10] [-2.44055497e-09 -2.34952804e-09 1.54921233e-10] [ 3.25502846e-09 -9.38818587e-10 1.54921233e-10] [ 8.14473483e-10 -3.28834663e-09 1.54921233e-10] [ 2.44055497e-09 2.34952804e-09 1.54921233e-10] [-3.25502846e-09 9.38818587e-10 1.54921233e-10] [ 5.34786757e-09 -4.59642794e-09 -2.39654357e-09] [ 1.30668958e-09 6.92960314e-09 -2.39654357e-09] [-6.65455715e-09 -2.33317520e-09 -2.39654357e-09] [-5.34786757e-09 4.59642794e-09 -2.39654357e-09] [-1.30668958e-09 -6.92960314e-09 -2.39654357e-09] [ 6.65455715e-09 2.33317520e-09 -2.39654357e-09] [-5.34786757e-09 4.59642794e-09 2.39654357e-09] [-1.30668958e-09 -6.92960314e-09 2.39654357e-09] [ 6.65455715e-09 2.33317520e-09 2.39654357e-09] [ 5.34786757e-09 -4.59642794e-09 2.39654357e-09] [ 1.30668958e-09 6.92960314e-09 2.39654357e-09] [-6.65455715e-09 -2.33317520e-09 2.39654357e-09] [ 4.06048673e-43 1.16289928e-42 2.76818031e-09] [ 4.06048673e-43 1.16289928e-42 2.76818031e-09] [-4.06048673e-43 -1.16289928e-42 -2.76818031e-09] [-4.06048673e-43 -1.16289928e-42 -2.76818031e-09] [ 2.22051860e-29 -7.05266926e-30 2.77430847e-09] [-3.52118604e-29 -9.13475443e-31 2.77430847e-09] [ 7.91092940e-31 -3.04943656e-29 -2.77430847e-09] [-4.06947578e-43 -1.16547369e-42 -2.77430847e-09] [ 5.10531549e-10 -1.56267397e-09 -4.86665330e-43] [ 1.09804958e-09 1.22347027e-09 5.19494468e-43] [-1.60858113e-09 3.39203692e-10 -3.81436214e-30] [-5.10531549e-10 1.56267397e-09 4.86665330e-43] [-1.09804958e-09 -1.22347027e-09 -5.19494468e-43] [ 1.60858113e-09 -3.39203692e-10 3.28291383e-44] [ 6.07432910e-10 -1.29860832e-09 -1.64219913e-10] [ 8.20911340e-10 1.17535649e-09 -1.64219913e-10] [-1.42834425e-09 1.23251829e-10 -1.64219913e-10] [-6.07432910e-10 1.29860832e-09 -1.64219913e-10] [-8.20911340e-10 -1.17535649e-09 -1.64219913e-10] [ 1.42834425e-09 -1.23251829e-10 -1.64219913e-10] [-6.07432910e-10 1.29860832e-09 1.64219913e-10] [-8.20911340e-10 -1.17535649e-09 1.64219913e-10] [ 1.42834425e-09 -1.23251829e-10 1.64219913e-10] [ 6.07432910e-10 -1.29860832e-09 1.64219913e-10] [ 8.20911340e-10 1.17535649e-09 1.64219913e-10] [-1.42834425e-09 1.23251829e-10 1.64219913e-10] [-1.28265118e-09 -1.73058973e-09 -3.16556661e-09] [ 2.14006026e-09 -2.45513636e-10 -3.16556661e-09] [-8.57409083e-10 1.97610337e-09 -3.16556661e-09] [ 1.28265118e-09 1.73058973e-09 -3.16556661e-09] [-2.14006026e-09 2.45513636e-10 -3.16556661e-09] [ 8.57409083e-10 -1.97610337e-09 -3.16556661e-09] [ 1.28265118e-09 1.73058973e-09 3.16556661e-09] [-2.14006026e-09 2.45513636e-10 3.16556661e-09] [ 8.57409083e-10 -1.97610337e-09 3.16556661e-09] [-1.28265118e-09 -1.73058973e-09 3.16556661e-09] [ 2.14006026e-09 -2.45513636e-10 3.16556661e-09] [-8.57409083e-10 1.97610337e-09 3.16556661e-09]] stress = [ 6.28707735e-11 6.28707735e-11 1.24309987e-10 -2.32709396e-43 -7.47356528e-44 9.26672588e-26] energy per atom = -31.301031031734365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0