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 16:18:52 -996.529630 100.5080 BFGS: 1 16:18:53 -1111.056711 52.4989 BFGS: 2 16:18:54 -1146.814599 47.5401 BFGS: 3 16:18:54 -1176.170670 48.7711 BFGS: 4 16:18:54 -1203.639190 33.7240 BFGS: 5 16:18:54 -1223.465788 34.7193 BFGS: 6 16:18:55 -1241.067811 21.7700 BFGS: 7 16:18:55 -1253.341245 16.4892 BFGS: 8 16:18:55 -1263.151020 11.8235 BFGS: 9 16:18:55 -1269.514718 7.1007 BFGS: 10 16:18:56 -1274.703872 4.5351 BFGS: 11 16:18:56 -1277.896034 3.1020 BFGS: 12 16:18:56 -1280.713820 4.1663 BFGS: 13 16:18:56 -1283.544571 5.1783 BFGS: 14 16:18:56 -1286.661489 6.0718 BFGS: 15 16:18:56 -1289.925984 6.7363 BFGS: 16 16:18:57 -1293.425380 7.3771 BFGS: 17 16:18:57 -1296.872824 8.0347 BFGS: 18 16:18:57 -1300.774164 8.4084 BFGS: 19 16:18:57 -1305.033919 8.7946 BFGS: 20 16:18:57 -1309.596240 9.2039 BFGS: 21 16:18:58 -1314.413887 9.6395 BFGS: 22 16:18:58 -1319.441929 10.0981 BFGS: 23 16:18:58 -1324.635480 10.5688 BFGS: 24 16:18:58 -1329.960532 11.0504 BFGS: 25 16:18:58 -1335.390443 11.5413 BFGS: 26 16:18:58 -1340.897049 12.0224 BFGS: 27 16:18:59 -1346.478857 12.5008 BFGS: 28 16:18:59 -1352.128892 12.9731 BFGS: 29 16:18:59 -1357.841028 13.4404 BFGS: 30 16:19:00 -1363.623372 13.9018 BFGS: 31 16:19:00 -1369.474536 14.3560 BFGS: 32 16:19:01 -1375.398821 14.8029 BFGS: 33 16:19:01 -1381.398606 15.2386 BFGS: 34 16:19:01 -1387.485688 15.6663 BFGS: 35 16:19:01 -1393.670014 16.0871 BFGS: 36 16:19:02 -1399.944446 16.5010 BFGS: 37 16:19:02 -1406.309038 16.9081 BFGS: 38 16:19:02 -1412.748255 17.3053 BFGS: 39 16:19:02 -1419.239493 17.6930 BFGS: 40 16:19:02 -1425.735028 18.0701 BFGS: 41 16:19:03 -1432.165089 18.4349 BFGS: 42 16:19:03 -1438.435177 18.7841 BFGS: 43 16:19:03 -1444.401674 19.1260 BFGS: 44 16:19:03 -1449.865133 19.4342 BFGS: 45 16:19:04 -1454.501435 19.6920 BFGS: 46 16:19:04 -1458.726991 19.9232 BFGS: 47 16:19:04 -1462.682418 20.1415 BFGS: 48 16:19:04 -1466.506456 20.3519 BFGS: 49 16:19:04 -1470.207629 20.5502 BFGS: 50 16:19:04 -1473.864851 20.7475 BFGS: 51 16:19:04 -1477.459408 20.9437 BFGS: 52 16:19:05 -1481.047331 21.1321 BFGS: 53 16:19:05 -1484.613575 21.3168 BFGS: 54 16:19:05 -1488.198268 21.5020 BFGS: 55 16:19:05 -1491.889306 21.6899 BFGS: 56 16:19:05 -1496.601783 21.9185 BFGS: 57 16:19:05 -1501.603860 22.1476 BFGS: 58 16:19:06 -1508.008198 22.3643 BFGS: 59 16:19:06 -1514.205178 22.5745 BFGS: 60 16:19:07 -1519.432936 22.6991 BFGS: 61 16:19:07 -1524.242656 22.7985 BFGS: 62 16:19:07 -1528.743729 22.8708 BFGS: 63 16:19:08 -1533.000156 22.9334 BFGS: 64 16:19:08 -1537.040595 22.9765 BFGS: 65 16:19:08 -1540.889817 23.0166 BFGS: 66 16:19:08 -1544.561601 23.0458 BFGS: 67 16:19:08 -1548.069288 23.0795 BFGS: 68 16:19:09 -1551.421987 23.1114 BFGS: 69 16:19:09 -1554.632565 23.1411 BFGS: 70 16:19:10 -1557.718055 23.1729 BFGS: 71 16:19:10 -1560.691094 23.2035 BFGS: 72 16:19:10 -1563.576995 23.2291 BFGS: 73 16:19:10 -1566.380899 23.2543 BFGS: 74 16:19:11 -1569.112986 23.2774 BFGS: 75 16:19:11 -1571.781066 23.2964 BFGS: 76 16:19:11 -1574.388762 23.3134 BFGS: 77 16:19:12 -1576.953004 23.3290 BFGS: 78 16:19:12 -1579.482786 23.3361 BFGS: 79 16:19:13 -1581.982113 23.3403 BFGS: 80 16:19:13 -1584.479066 23.3370 BFGS: 81 16:19:14 -1586.990712 23.3283 BFGS: 82 16:19:14 -1589.541251 23.3109 BFGS: 83 16:19:14 -1592.158911 23.2870 BFGS: 84 16:19:14 -1594.874796 23.2519 BFGS: 85 16:19:15 -1597.726656 23.2095 BFGS: 86 16:19:15 -1600.749491 23.1517 BFGS: 87 16:19:15 -1603.978841 23.0909 BFGS: 88 16:19:15 -1607.418087 23.0066 BFGS: 89 16:19:16 -1611.075724 22.9176 BFGS: 90 16:19:16 -1614.558818 22.8281 BFGS: 91 16:19:16 -1617.691872 22.7500 BFGS: 92 16:19:17 -1620.578474 22.6868 BFGS: 93 16:19:17 -1623.308453 22.6297 BFGS: 94 16:19:17 -1625.927595 22.5822 BFGS: 95 16:19:18 -1628.472733 22.5396 BFGS: 96 16:19:18 -1630.962477 22.5131 BFGS: 97 16:19:18 -1633.417331 22.4873 BFGS: 98 16:19:18 -1635.847291 22.4718 BFGS: 99 16:19:18 -1638.267133 22.4579 BFGS: 100 16:19:18 -1640.677764 22.4488 BFGS: 101 16:19:19 -1643.085535 22.4442 BFGS: 102 16:19:19 -1645.495386 22.4450 BFGS: 103 16:19:19 -1647.911364 22.4466 BFGS: 104 16:19:20 -1650.330933 22.4503 BFGS: 105 16:19:20 -1652.693493 22.4278 BFGS: 106 16:19:20 -1654.769064 22.2968 BFGS: 107 16:19:21 -1657.535167 22.3881 BFGS: 108 16:19:22 -1660.260986 22.4492 BFGS: 109 16:19:23 -1662.902858 22.5180 BFGS: 110 16:19:23 -1665.463051 22.5735 BFGS: 111 16:19:23 -1667.951017 22.6360 BFGS: 112 16:19:24 -1670.340137 22.6793 BFGS: 113 16:19:24 -1672.658987 22.7545 BFGS: 114 16:19:25 -1674.986185 22.8103 BFGS: 115 16:19:25 -1677.171308 22.8530 BFGS: 116 16:19:26 -1679.306621 22.8817 BFGS: 117 16:19:27 -1681.353717 22.9046 BFGS: 118 16:19:27 -1683.325021 22.9185 BFGS: 119 16:19:27 -1685.231855 22.9200 BFGS: 120 16:19:28 -1687.055108 22.9115 BFGS: 121 16:19:28 -1688.828413 22.8920 BFGS: 122 16:19:29 -1690.607586 22.8436 BFGS: 123 16:19:29 -1693.062009 22.7058 BFGS: 124 16:19:29 -1695.305956 22.5936 BFGS: 125 16:19:30 -1697.612169 22.4212 BFGS: 126 16:19:30 -1699.948251 22.2601 BFGS: 127 16:19:30 -1702.399860 22.0594 BFGS: 128 16:19:31 -1704.562027 21.8937 BFGS: 129 16:19:31 -1706.701248 21.7215 BFGS: 130 16:19:32 -1708.739234 21.5602 BFGS: 131 16:19:32 -1710.755579 21.4021 BFGS: 132 16:19:32 -1712.733571 21.2572 BFGS: 133 16:19:33 -1714.699309 21.1111 BFGS: 134 16:19:33 -1716.641741 20.9694 BFGS: 135 16:19:33 -1718.581028 20.8320 BFGS: 136 16:19:34 -1720.510168 20.6973 BFGS: 137 16:19:34 -1722.437239 20.5564 BFGS: 138 16:19:34 -1724.353479 20.4169 BFGS: 139 16:19:34 -1726.271270 20.2741 BFGS: 140 16:19:35 -1728.184725 20.1276 BFGS: 141 16:19:35 -1730.100747 19.9827 BFGS: 142 16:19:35 -1732.014190 19.8373 BFGS: 143 16:19:35 -1733.931368 19.6903 BFGS: 144 16:19:36 -1735.847631 19.5427 BFGS: 145 16:19:36 -1737.769087 19.4024 BFGS: 146 16:19:36 -1739.693849 19.2542 BFGS: 147 16:19:36 -1741.621048 19.1076 BFGS: 148 16:19:37 -1743.551866 18.9600 BFGS: 149 16:19:37 -1745.491601 18.8182 BFGS: 150 16:19:37 -1747.438870 18.6772 BFGS: 151 16:19:38 -1749.391392 18.5338 BFGS: 152 16:19:38 -1751.333747 18.3860 BFGS: 153 16:19:38 -1753.255274 18.2401 BFGS: 154 16:19:38 -1755.153751 18.1016 BFGS: 155 16:19:38 -1757.023948 17.9585 BFGS: 156 16:19:39 -1758.872020 17.8167 BFGS: 157 16:19:39 -1760.695033 17.6833 BFGS: 158 16:19:39 -1762.499652 17.5525 BFGS: 159 16:19:39 -1764.279440 17.4213 BFGS: 160 16:19:40 -1766.036387 17.2893 BFGS: 161 16:19:40 -1767.769253 17.1596 BFGS: 162 16:19:40 -1769.482678 17.0333 BFGS: 163 16:19:40 -1771.171470 16.9091 BFGS: 164 16:19:40 -1772.837394 16.7888 BFGS: 165 16:19:40 -1774.471944 16.6731 BFGS: 166 16:19:41 -1776.085665 16.5620 BFGS: 167 16:19:41 -1777.668366 16.4502 BFGS: 168 16:19:41 -1779.207542 16.3401 BFGS: 169 16:19:41 -1780.716307 16.2355 BFGS: 170 16:19:41 -1782.183029 16.1355 BFGS: 171 16:19:42 -1783.615311 16.0341 BFGS: 172 16:19:42 -1785.001463 15.9348 BFGS: 173 16:19:42 -1786.338199 15.8396 BFGS: 174 16:19:42 -1787.606619 15.7458 BFGS: 175 16:19:42 -1788.832818 15.6545 BFGS: 176 16:19:43 -1790.008241 15.5654 BFGS: 177 16:19:43 -1791.145343 15.4780 BFGS: 178 16:19:43 -1792.243367 15.3959 BFGS: 179 16:19:43 -1793.242554 15.3168 BFGS: 180 16:19:43 -1794.190778 15.2385 BFGS: 181 16:19:43 -1795.159474 15.1561 BFGS: 182 16:19:43 -1796.135977 15.0734 BFGS: 183 16:19:44 -1797.102975 14.9900 BFGS: 184 16:19:44 -1798.056066 14.9073 BFGS: 185 16:19:44 -1798.961716 14.8238 BFGS: 186 16:19:44 -1799.920391 14.7375 BFGS: 187 16:19:44 -1800.884905 14.6505 BFGS: 188 16:19:45 -1801.827643 14.5611 BFGS: 189 16:19:45 -1802.823602 14.4696 BFGS: 190 16:19:45 -1803.798524 14.3761 BFGS: 191 16:19:45 -1804.816007 14.2901 BFGS: 192 16:19:45 -1806.047651 14.1903 BFGS: 193 16:19:45 -1807.389937 14.0852 BFGS: 194 16:19:46 -1808.846805 13.9751 BFGS: 195 16:19:46 -1810.386802 13.8610 BFGS: 196 16:19:46 -1811.988094 13.7459 BFGS: 197 16:19:46 -1813.659363 13.6357 BFGS: 198 16:19:46 -1815.330615 13.5250 BFGS: 199 16:19:47 -1817.060312 13.3994 BFGS: 200 16:19:47 -1818.891522 13.2785 BFGS: 201 16:19:47 -1820.690830 13.1517 BFGS: 202 16:19:47 -1822.678602 13.0213 BFGS: 203 16:19:47 -1824.579432 12.8924 BFGS: 204 16:19:47 -1826.556675 12.7570 BFGS: 205 16:19:48 -1828.503648 12.6402 BFGS: 206 16:19:48 -1830.445769 12.9464 BFGS: 207 16:19:48 -1832.385045 13.2561 BFGS: 208 16:19:48 -1834.317646 13.5569 BFGS: 209 16:19:48 -1836.243358 13.8564 BFGS: 210 16:19:49 -1838.151211 14.1477 BFGS: 211 16:19:49 -1840.057990 14.4375 BFGS: 212 16:19:49 -1841.924147 14.7244 BFGS: 213 16:19:49 -1843.752360 14.9974 BFGS: 214 16:19:49 -1845.534370 15.2600 BFGS: 215 16:19:50 -1847.183854 15.4919 BFGS: 216 16:19:50 -1848.898006 15.7410 BFGS: 217 16:19:50 -1850.460658 15.9540 BFGS: 218 16:19:50 -1852.037276 16.1723 BFGS: 219 16:19:50 -1853.516010 16.3668 BFGS: 220 16:19:50 -1854.992120 16.5618 BFGS: 221 16:19:51 -1856.431792 16.7535 BFGS: 222 16:19:51 -1857.703844 16.9034 BFGS: 223 16:19:51 -1859.075517 17.0925 BFGS: 224 16:19:51 -1861.105189 17.4448 BFGS: 225 16:19:51 -1862.395196 17.6226 BFGS: 226 16:19:52 -1863.671529 17.7998 BFGS: 227 16:19:52 -1864.978723 17.9878 BFGS: 228 16:19:52 -1866.263532 18.1628 BFGS: 229 16:19:52 -1867.711476 18.3951 BFGS: 230 16:19:53 -1869.082504 18.6015 BFGS: 231 16:19:53 -1870.436236 18.7856 BFGS: 232 16:19:53 -1871.819946 18.9793 BFGS: 233 16:19:53 -1873.232954 19.1678 BFGS: 234 16:19:53 -1874.677511 19.3616 BFGS: 235 16:19:54 -1876.148411 19.5478 BFGS: 236 16:19:54 -1877.532136 19.7064 BFGS: 237 16:19:54 -1879.195805 19.9297 BFGS: 238 16:19:54 -1880.862604 20.1311 BFGS: 239 16:19:54 -1882.680088 20.3459 BFGS: 240 16:19:54 -1884.699513 20.5755 BFGS: 241 16:19:54 -1886.952937 20.8217 BFGS: 242 16:19:55 -1889.652275 21.1516 BFGS: 243 16:19:55 -1892.175707 21.5957 BFGS: 244 16:19:55 -1894.792196 22.0623 BFGS: 245 16:19:55 -1896.559870 22.3626 BFGS: 246 16:19:55 -1897.902803 22.5785 BFGS: 247 16:19:56 -1899.008732 22.7378 BFGS: 248 16:19:56 -1899.992652 22.8662 BFGS: 249 16:19:56 -1900.903771 22.9736 BFGS: 250 16:19:56 -1901.776723 23.0679 BFGS: 251 16:19:56 -1902.628161 23.1546 BFGS: 252 16:19:57 -1903.465746 23.2355 BFGS: 253 16:19:57 -1904.298248 23.3128 BFGS: 254 16:19:57 -1905.128104 23.3857 BFGS: 255 16:19:57 -1905.960585 23.4583 BFGS: 256 16:19:57 -1906.794180 23.5285 BFGS: 257 16:19:57 -1907.632886 23.6028 BFGS: 258 16:19:58 -1908.471048 23.6672 BFGS: 259 16:19:58 -1909.308756 23.7353 BFGS: 260 16:19:58 -1910.152484 23.8011 BFGS: 261 16:19:58 -1911.004002 23.8692 BFGS: 262 16:19:58 -1911.858749 23.9347 BFGS: 263 16:19:59 -1912.721108 24.0030 BFGS: 264 16:19:59 -1913.581527 24.0680 BFGS: 265 16:19:59 -1914.451998 24.1375 BFGS: 266 16:19:59 -1915.321003 24.2029 BFGS: 267 16:19:59 -1916.198893 24.2727 BFGS: 268 16:19:59 -1917.073115 24.3376 BFGS: 269 16:19:59 -1917.956212 24.4074 BFGS: 270 16:20:00 -1918.834974 24.4726 BFGS: 271 16:20:00 -1919.722926 24.5424 BFGS: 272 16:20:00 -1920.603955 24.6067 BFGS: 273 16:20:00 -1921.494617 24.6762 BFGS: 274 16:20:00 -1922.379971 24.7410 BFGS: 275 16:20:00 -1923.274468 24.8109 BFGS: 276 16:20:00 -1924.163478 24.8764 BFGS: 277 16:20:00 -1925.060703 24.9464 BFGS: 278 16:20:00 -1925.952627 25.0126 BFGS: 279 16:20:01 -1926.851868 25.0825 BFGS: 280 16:20:01 -1927.745584 25.1492 BFGS: 281 16:20:01 -1928.645991 25.2185 BFGS: 282 16:20:01 -1929.538692 25.2877 BFGS: 283 16:20:01 -1930.437124 25.3563 BFGS: 284 16:20:01 -1931.332010 25.4224 BFGS: 285 16:20:02 -1932.232842 25.4910 BFGS: 286 16:20:02 -1933.130765 25.5578 BFGS: 287 16:20:02 -1934.032360 25.6249 BFGS: 288 16:20:02 -1934.930995 25.6923 BFGS: 289 16:20:02 -1935.834452 25.7605 BFGS: 290 16:20:02 -1936.735432 25.8290 BFGS: 291 16:20:02 -1937.638871 25.8970 BFGS: 292 16:20:03 -1938.539636 25.9655 BFGS: 293 16:20:03 -1939.444879 26.0333 BFGS: 294 16:20:03 -1940.345923 26.1026 BFGS: 295 16:20:03 -1941.252033 26.1700 BFGS: 296 16:20:04 -1942.154120 26.2395 BFGS: 297 16:20:04 -1943.060733 26.3062 BFGS: 298 16:20:04 -1943.962348 26.3745 BFGS: 299 16:20:04 -1944.868436 26.4411 BFGS: 300 16:20:04 -1945.767966 26.5105 BFGS: 301 16:20:04 -1946.674617 26.5779 BFGS: 302 16:20:05 -1947.577191 26.6479 BFGS: 303 16:20:05 -1948.482650 26.7165 BFGS: 304 16:20:05 -1949.386100 26.7875 BFGS: 305 16:20:05 -1950.291992 26.8556 BFGS: 306 16:20:05 -1951.197555 26.9269 BFGS: 307 16:20:06 -1952.103379 26.9952 BFGS: 308 16:20:06 -1953.010418 27.0691 BFGS: 309 16:20:06 -1953.914105 27.1372 BFGS: 310 16:20:06 -1954.819330 27.2100 BFGS: 311 16:20:06 -1955.723514 27.2788 BFGS: 312 16:20:07 -1956.628896 27.3498 BFGS: 313 16:20:07 -1957.529697 27.4207 BFGS: 314 16:20:07 -1958.433797 27.4924 BFGS: 315 16:20:07 -1959.334203 27.5621 BFGS: 316 16:20:07 -1960.237474 27.6340 BFGS: 317 16:20:07 -1961.137366 27.7029 BFGS: 318 16:20:08 -1962.041296 27.7749 BFGS: 319 16:20:08 -1962.937550 27.8424 BFGS: 320 16:20:08 -1963.837402 27.9147 BFGS: 321 16:20:08 -1964.732288 27.9838 BFGS: 322 16:20:08 -1965.630395 28.0554 BFGS: 323 16:20:09 -1966.519235 28.1211 BFGS: 324 16:20:09 -1967.412216 28.1928 BFGS: 325 16:20:09 -1968.295997 28.2617 BFGS: 326 16:20:09 -1969.189008 28.3316 BFGS: 327 16:20:09 -1970.073519 28.4005 BFGS: 328 16:20:09 -1970.966952 28.4687 BFGS: 329 16:20:09 -1971.850168 28.5380 BFGS: 330 16:20:09 -1972.742913 28.6047 BFGS: 331 16:20:09 -1973.626740 28.6750 BFGS: 332 16:20:09 -1974.519268 28.7408 BFGS: 333 16:20:09 -1975.405074 28.8119 BFGS: 334 16:20:09 -1976.298848 28.8772 BFGS: 335 16:20:09 -1977.189049 28.9488 BFGS: 336 16:20:09 -1978.086464 29.0147 BFGS: 337 16:20:09 -1978.984708 29.0869 BFGS: 338 16:20:09 -1979.891319 29.1538 BFGS: 339 16:20:10 -1980.800774 29.2281 BFGS: 340 16:20:10 -1981.714706 29.2939 BFGS: 341 16:20:10 -1982.643375 29.3676 BFGS: 342 16:20:10 -1983.582493 29.4361 BFGS: 343 16:20:10 -1984.530689 29.5082 BFGS: 344 16:20:10 -1985.497618 29.5809 BFGS: 345 16:20:10 -1986.463514 29.6527 BFGS: 346 16:20:10 -1987.518400 29.7406 BFGS: 347 16:20:10 -1988.511015 29.8054 BFGS: 348 16:20:10 -1989.568806 29.8927 BFGS: 349 16:20:10 -1990.643993 29.9779 BFGS: 350 16:20:10 -1991.778232 30.0677 BFGS: 351 16:20:10 -1992.906097 30.1459 BFGS: 352 16:20:10 -1994.233508 30.2652 BFGS: 353 16:20:10 -1995.444819 30.3355 BFGS: 354 16:20:10 -1996.689569 30.4090 BFGS: 355 16:20:10 -1997.984901 30.4855 BFGS: 356 16:20:10 -1999.352395 30.5652 BFGS: 357 16:20:10 -2000.832472 30.6475 BFGS: 358 16:20:10 -2002.475538 30.7346 BFGS: 359 16:20:10 -2004.397039 30.8275 BFGS: 360 16:20:11 -2006.649097 30.9218 BFGS: 361 16:20:11 -2009.164230 30.9930 BFGS: 362 16:20:11 -2011.783873 31.0174 BFGS: 363 16:20:11 -2014.529714 31.0000 BFGS: 364 16:20:11 -2017.392806 30.9429 BFGS: 365 16:20:11 -2020.375275 30.8291 BFGS: 366 16:20:11 -2023.456034 30.6649 BFGS: 367 16:20:11 -2026.562011 30.4398 BFGS: 368 16:20:11 -2029.629133 30.1563 BFGS: 369 16:20:11 -2032.689424 29.8007 BFGS: 370 16:20:11 -2035.670648 29.3794 BFGS: 371 16:20:11 -2038.608710 28.8771 BFGS: 372 16:20:11 -2041.470694 28.2739 BFGS: 373 16:20:11 -2044.330164 27.5461 BFGS: 374 16:20:11 -2047.118054 26.6730 BFGS: 375 16:20:11 -2049.924350 25.5883 BFGS: 376 16:20:11 -2052.613637 24.2844 BFGS: 377 16:20:11 -2055.398931 23.3198 BFGS: 378 16:20:11 -2057.865650 22.5836 BFGS: 379 16:20:12 -2061.316613 21.2456 BFGS: 380 16:20:12 -2063.161789 20.3274 BFGS: 381 16:20:12 -2065.140242 19.3791 BFGS: 382 16:20:12 -2069.601545 17.4424 BFGS: 383 16:20:12 -2072.261339 16.3257 BFGS: 384 16:20:12 -2075.720501 15.2229 BFGS: 385 16:20:12 -2079.181197 14.1028 BFGS: 386 16:20:12 -2082.872810 13.0583 BFGS: 387 16:20:12 -2086.482527 11.9824 BFGS: 388 16:20:12 -2090.037492 10.9483 BFGS: 389 16:20:12 -2093.324015 9.8959 BFGS: 390 16:20:12 -2096.377693 8.8656 BFGS: 391 16:20:12 -2099.079013 7.8075 BFGS: 392 16:20:12 -2101.463721 6.7541 BFGS: 393 16:20:12 -2103.467101 5.6498 BFGS: 394 16:20:12 -2105.152557 5.4481 BFGS: 395 16:20:13 -2106.461439 5.1245 BFGS: 396 16:20:13 -2107.442672 4.7054 BFGS: 397 16:20:13 -2107.989706 4.1978 BFGS: 398 16:20:13 -2108.388083 4.1795 BFGS: 399 16:20:13 -2108.835897 4.3352 BFGS: 400 16:20:13 -2109.357512 4.6645 BFGS: 401 16:20:13 -2109.907680 5.0677 BFGS: 402 16:20:13 -2110.402341 5.4337 BFGS: 403 16:20:13 -2110.866578 5.7614 BFGS: 404 16:20:13 -2111.316645 6.0568 BFGS: 405 16:20:13 -2111.758728 6.3046 BFGS: 406 16:20:13 -2112.198205 6.5238 BFGS: 407 16:20:13 -2112.637711 6.6995 BFGS: 408 16:20:13 -2113.080284 6.8383 BFGS: 409 16:20:13 -2113.526637 6.9483 BFGS: 410 16:20:13 -2113.976529 7.0237 BFGS: 411 16:20:13 -2114.432825 7.0657 BFGS: 412 16:20:13 -2114.897331 7.0732 BFGS: 413 16:20:13 -2115.342419 7.0451 BFGS: 414 16:20:13 -2115.770706 6.9919 BFGS: 415 16:20:14 -2116.185757 6.8971 BFGS: 416 16:20:14 -2116.587320 6.7663 BFGS: 417 16:20:14 -2116.975246 6.6068 BFGS: 418 16:20:14 -2117.352921 6.4180 BFGS: 419 16:20:14 -2117.720055 6.1952 BFGS: 420 16:20:14 -2118.078214 5.9467 BFGS: 421 16:20:14 -2118.426675 5.6602 BFGS: 422 16:20:14 -2118.768737 5.3375 BFGS: 423 16:20:14 -2119.104463 4.9762 BFGS: 424 16:20:14 -2119.432808 4.5752 BFGS: 425 16:20:14 -2119.757096 4.1277 BFGS: 426 16:20:14 -2120.077667 3.6362 BFGS: 427 16:20:14 -2120.393578 3.4198 BFGS: 428 16:20:14 -2120.707732 3.4490 BFGS: 429 16:20:14 -2121.021327 3.5964 BFGS: 430 16:20:14 -2121.335073 3.7562 BFGS: 431 16:20:15 -2121.659024 3.9744 BFGS: 432 16:20:15 -2121.911940 4.1857 BFGS: 433 16:20:15 -2122.109955 4.3910 BFGS: 434 16:20:15 -2122.284258 4.5770 BFGS: 435 16:20:15 -2122.446524 4.7633 BFGS: 436 16:20:15 -2122.605344 4.9087 BFGS: 437 16:20:15 -2122.761094 5.0357 BFGS: 438 16:20:15 -2122.918699 5.0862 BFGS: 439 16:20:15 -2123.077573 5.1071 BFGS: 440 16:20:15 -2123.239693 5.0040 BFGS: 441 16:20:15 -2123.402842 4.8524 BFGS: 442 16:20:15 -2123.569146 4.4832 BFGS: 443 16:20:15 -2123.726644 4.0044 BFGS: 444 16:20:15 -2123.847897 3.2672 BFGS: 445 16:20:15 -2123.934963 2.9253 BFGS: 446 16:20:15 -2124.007881 2.7463 BFGS: 447 16:20:16 -2124.045950 2.6444 BFGS: 448 16:20:16 -2124.076154 2.6107 BFGS: 449 16:20:16 -2124.092089 2.6569 BFGS: 450 16:20:16 -2124.144169 2.8774 BFGS: 451 16:20:16 -2124.189216 3.0510 BFGS: 452 16:20:16 -2124.235132 3.1708 BFGS: 453 16:20:16 -2124.282919 3.2711 BFGS: 454 16:20:17 -2124.332245 3.3501 BFGS: 455 16:20:17 -2124.382674 3.4199 BFGS: 456 16:20:17 -2124.433825 3.4779 BFGS: 457 16:20:17 -2124.485364 3.5305 BFGS: 458 16:20:17 -2124.537017 3.5757 BFGS: 459 16:20:17 -2124.588583 3.6176 BFGS: 460 16:20:17 -2124.639670 3.6522 BFGS: 461 16:20:17 -2124.689796 3.6873 BFGS: 462 16:20:17 -2124.738992 3.7197 BFGS: 463 16:20:17 -2124.786965 3.7495 BFGS: 464 16:20:17 -2124.833419 3.7791 BFGS: 465 16:20:17 -2124.877999 3.8035 BFGS: 466 16:20:17 -2124.920507 3.8289 BFGS: 467 16:20:18 -2124.960733 3.8501 BFGS: 468 16:20:18 -2124.998538 3.8716 BFGS: 469 16:20:18 -2125.033835 3.8883 BFGS: 470 16:20:18 -2125.066699 3.9047 BFGS: 471 16:20:18 -2125.096992 3.9160 BFGS: 472 16:20:18 -2125.125167 3.9276 BFGS: 473 16:20:19 -2125.151382 3.9329 BFGS: 474 16:20:19 -2125.175877 3.9401 BFGS: 475 16:20:19 -2125.198823 3.9420 BFGS: 476 16:20:19 -2125.220408 3.9486 BFGS: 477 16:20:19 -2125.240737 3.9496 BFGS: 478 16:20:19 -2125.259956 3.9581 BFGS: 479 16:20:19 -2125.278123 3.9589 BFGS: 480 16:20:20 -2125.295369 3.9701 BFGS: 481 16:20:20 -2125.311713 3.9701 BFGS: 482 16:20:20 -2125.327284 3.9841 BFGS: 483 16:20:20 -2125.342070 3.9823 BFGS: 484 16:20:20 -2125.356206 3.9989 BFGS: 485 16:20:20 -2125.369650 3.9952 BFGS: 486 16:20:21 -2125.382551 4.0128 BFGS: 487 16:20:21 -2125.394859 4.0087 BFGS: 488 16:20:21 -2125.406727 4.0247 BFGS: 489 16:20:21 -2125.418118 4.0220 BFGS: 490 16:20:21 -2125.429178 4.0353 BFGS: 491 16:20:21 -2125.439899 4.0343 BFGS: 492 16:20:21 -2125.450437 4.0456 BFGS: 493 16:20:22 -2125.460861 4.0444 BFGS: 494 16:20:22 -2125.471320 4.0561 BFGS: 495 16:20:22 -2125.482179 4.0592 BFGS: 496 16:20:22 -2125.494156 4.0778 BFGS: 497 16:20:22 -2125.503314 4.0712 BFGS: 498 16:20:22 -2125.512432 4.0695 BFGS: 499 16:20:22 -2125.517899 4.0296 BFGS: 500 16:20:22 -2125.521142 4.0034 BFGS: 501 16:20:22 -2125.522850 3.9660 BFGS: 502 16:20:23 -2125.523562 3.9567 BFGS: 503 16:20:23 -2125.523960 3.9445 BFGS: 504 16:20:23 -2125.524187 3.9466 BFGS: 505 16:20:23 -2125.524376 3.9492 BFGS: 506 16:20:23 -2125.524454 3.9548 BFGS: 507 16:20:23 -2125.524496 3.9588 BFGS: 508 16:20:23 -2125.524511 3.9609 BFGS: 509 16:20:23 -2125.524525 3.9633 BFGS: 510 16:20:23 -2125.524532 3.9639 BFGS: 511 16:20:24 -2125.524568 3.9649 BFGS: 512 16:20:24 -2125.524624 3.9650 BFGS: 513 16:20:24 -2125.524773 3.9638 BFGS: 514 16:20:24 -2125.525102 3.9606 BFGS: 515 16:20:24 -2125.525923 3.9535 BFGS: 516 16:20:24 -2125.527944 3.9401 BFGS: 517 16:20:24 -2125.533052 3.9148 BFGS: 518 16:20:24 -2125.546003 3.8677 BFGS: 519 16:20:24 -2125.579006 3.7793 BFGS: 520 16:20:25 -2125.662393 3.5990 BFGS: 521 16:20:25 -2125.863100 3.7193 BFGS: 522 16:20:25 -2126.268057 4.1559 BFGS: 523 16:20:25 -2126.527269 4.1510 BFGS: 524 16:20:25 -2126.755759 4.0177 BFGS: 525 16:20:25 -2126.989680 3.7992 BFGS: 526 16:20:25 -2127.224675 3.5221 BFGS: 527 16:20:25 -2127.457443 3.1950 BFGS: 528 16:20:25 -2127.682057 2.8266 BFGS: 529 16:20:25 -2127.892628 2.4201 BFGS: 530 16:20:25 -2128.082112 1.9792 BFGS: 531 16:20:26 -2128.243258 1.5054 BFGS: 532 16:20:26 -2128.367801 1.0006 BFGS: 533 16:20:26 -2128.446683 0.4659 BFGS: 534 16:20:26 -2128.469725 0.0552 BFGS: 535 16:20:26 -2128.469973 0.0345 BFGS: 536 16:20:26 -2128.470105 0.0093 BFGS: 537 16:20:26 -2128.470109 0.0031 BFGS: 538 16:20:26 -2128.470110 0.0010 BFGS: 539 16:20:26 -2128.470110 0.0003 BFGS: 540 16:20:26 -2128.470110 0.0001 BFGS: 541 16:20:26 -2128.470110 0.0001 BFGS: 542 16:20:26 -2128.470110 0.0000 BFGS: 543 16:20:27 -2128.470110 0.0000 BFGS: 544 16:20:27 -2128.470110 0.0000 BFGS: 545 16:20:27 -2128.470110 0.0000 BFGS: 546 16:20:27 -2128.470110 0.0000 BFGS: 547 16:20:27 -2128.470110 0.0000 BFGS: 548 16:20:28 -2128.470110 0.0000 BFGS: 549 16:20:28 -2128.470110 0.0000 BFGS: 550 16:20:28 -2128.470110 0.0000 Minimization converged after 550 steps. Maximum force component: 8.824042035019332e-09 eV/Angstrom Maximum stress component: 2.549519269415365e-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([[8.363970177093062, 0.36951807056030994, -1.4852760011968007e-34], [-4.501997124809154, 7.058651614577868, -2.9865115252102307e-34], [-1.6086835334959366e-34, -8.883662908428193e-34, 14.505835354180086]]) forces = [[-5.30313884e-09 3.24961894e-09 -1.81182201e-29] [-1.62683136e-10 -6.21746243e-09 -1.09662911e-29] [ 5.46582198e-09 2.96784348e-09 -1.13238876e-29] [ 5.30313884e-09 -3.24961894e-09 8.75686008e-44] [ 1.62683136e-10 6.21746243e-09 -3.26854528e-43] [-5.46582198e-09 -2.96784348e-09 2.39285927e-43] [ 7.20924989e-10 -5.38437219e-09 2.57622566e-10] [ 4.30254060e-09 3.31652545e-09 2.57622566e-10] [-5.02346559e-09 2.06784674e-09 2.57622566e-10] [-7.20924989e-10 5.38437219e-09 2.57622566e-10] [-4.30254060e-09 -3.31652545e-09 2.57622566e-10] [ 5.02346559e-09 -2.06784674e-09 2.57622566e-10] [-7.20924989e-10 5.38437219e-09 -2.57622566e-10] [-4.30254060e-09 -3.31652545e-09 -2.57622566e-10] [ 5.02346559e-09 -2.06784674e-09 -2.57622566e-10] [ 7.20924989e-10 -5.38437219e-09 -2.57622566e-10] [ 4.30254060e-09 3.31652545e-09 -2.57622566e-10] [-5.02346559e-09 2.06784674e-09 -2.57622566e-10] [-2.33092583e-09 3.61321304e-09 -2.00952255e-09] [-1.96367137e-09 -3.82524750e-09 -2.00952255e-09] [ 4.29459720e-09 2.12034463e-10 -2.00952255e-09] [ 2.33092583e-09 -3.61321304e-09 -2.00952255e-09] [ 1.96367137e-09 3.82524750e-09 -2.00952255e-09] [-4.29459720e-09 -2.12034463e-10 -2.00952255e-09] [ 2.33092583e-09 -3.61321304e-09 2.00952255e-09] [ 1.96367137e-09 3.82524750e-09 2.00952255e-09] [-4.29459720e-09 -2.12034463e-10 2.00952255e-09] [-2.33092583e-09 3.61321304e-09 2.00952255e-09] [-1.96367137e-09 -3.82524750e-09 2.00952255e-09] [ 4.29459720e-09 2.12034463e-10 2.00952255e-09] [ 9.47053207e-30 -1.48487848e-29 1.69309318e-09] [-3.65357550e-29 2.89202407e-29 1.69309318e-09] [-4.46599139e-29 1.32941269e-29 -1.69309318e-09] [ 1.75946909e-29 7.77328959e-31 -1.69309318e-09] [-1.20783723e-28 4.04653774e-29 -2.50632495e-09] [ 8.79734545e-29 3.88664480e-30 -2.50632495e-09] [ 2.63920363e-29 1.16599344e-30 2.50632495e-09] [-7.30715101e-29 5.78404813e-29 2.50632495e-09] [-5.77355366e-09 6.85576333e-09 1.90718107e-30] [-3.05048837e-09 -8.42792580e-09 4.86791941e-43] [ 8.82404204e-09 1.57216248e-09 -2.18374471e-43] [ 5.77355366e-09 -6.85576333e-09 2.68417471e-43] [ 3.05048837e-09 8.42792580e-09 -4.86791941e-43] [-8.82404204e-09 -1.57216248e-09 2.18374471e-43] [-3.47884342e-09 2.69102266e-09 -1.86174006e-09] [-5.91072276e-10 -4.35827810e-09 -1.86174006e-09] [ 4.06991569e-09 1.66725545e-09 -1.86174006e-09] [ 3.47884342e-09 -2.69102266e-09 -1.86174006e-09] [ 5.91072276e-10 4.35827810e-09 -1.86174006e-09] [-4.06991569e-09 -1.66725545e-09 -1.86174006e-09] [ 3.47884342e-09 -2.69102266e-09 1.86174006e-09] [ 5.91072276e-10 4.35827810e-09 1.86174006e-09] [-4.06991569e-09 -1.66725545e-09 1.86174006e-09] [-3.47884342e-09 2.69102266e-09 1.86174006e-09] [-5.91072276e-10 -4.35827810e-09 1.86174006e-09] [ 4.06991569e-09 1.66725545e-09 1.86174006e-09] [ 2.50501728e-09 2.81615444e-10 2.05876971e-09] [-1.49639477e-09 2.02860088e-09 2.05876971e-09] [-1.00862251e-09 -2.31021632e-09 2.05876971e-09] [-2.50501728e-09 -2.81615444e-10 2.05876971e-09] [ 1.49639477e-09 -2.02860088e-09 2.05876971e-09] [ 1.00862251e-09 2.31021632e-09 2.05876971e-09] [-2.50501728e-09 -2.81615444e-10 -2.05876971e-09] [ 1.49639477e-09 -2.02860088e-09 -2.05876971e-09] [ 1.00862251e-09 2.31021632e-09 -2.05876971e-09] [ 2.50501728e-09 2.81615444e-10 -2.05876971e-09] [-1.49639477e-09 2.02860088e-09 -2.05876971e-09] [-1.00862251e-09 -2.31021632e-09 -2.05876971e-09]] stress = [-2.54951927e-10 -2.54951927e-10 -2.17568253e-10 -9.22642014e-33 1.77462177e-32 4.88430749e-25] energy per atom = -31.30103103173376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0