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 03:12:01 -996.529630 100.507969 BFGS: 1 03:12:02 -1111.056711 52.498937 BFGS: 2 03:12:02 -1146.814599 47.540117 BFGS: 3 03:12:03 -1176.170670 48.771123 BFGS: 4 03:12:03 -1203.639190 33.724040 BFGS: 5 03:12:04 -1223.465788 34.719328 BFGS: 6 03:12:05 -1241.067811 21.770046 BFGS: 7 03:12:05 -1253.341245 16.489247 BFGS: 8 03:12:06 -1263.151020 11.823463 BFGS: 9 03:12:06 -1269.514718 7.100736 BFGS: 10 03:12:07 -1274.703872 4.535082 BFGS: 11 03:12:07 -1277.896034 3.101970 BFGS: 12 03:12:08 -1280.713820 4.166301 BFGS: 13 03:12:09 -1283.544571 5.178283 BFGS: 14 03:12:09 -1286.661489 6.071806 BFGS: 15 03:12:10 -1289.925984 6.736334 BFGS: 16 03:12:10 -1293.425380 7.377132 BFGS: 17 03:12:11 -1296.872824 8.034682 BFGS: 18 03:12:11 -1300.774164 8.408374 BFGS: 19 03:12:12 -1305.033919 8.794628 BFGS: 20 03:12:12 -1309.596240 9.203882 BFGS: 21 03:12:13 -1314.413887 9.639452 BFGS: 22 03:12:14 -1319.441929 10.098097 BFGS: 23 03:12:14 -1324.635480 10.568804 BFGS: 24 03:12:15 -1329.960532 11.050367 BFGS: 25 03:12:15 -1335.390443 11.541318 BFGS: 26 03:12:16 -1340.897049 12.022446 BFGS: 27 03:12:17 -1346.478857 12.500783 BFGS: 28 03:12:17 -1352.128892 12.973137 BFGS: 29 03:12:18 -1357.841028 13.440423 BFGS: 30 03:12:18 -1363.623372 13.901765 BFGS: 31 03:12:19 -1369.474536 14.356028 BFGS: 32 03:12:20 -1375.398821 14.802891 BFGS: 33 03:12:20 -1381.398606 15.238557 BFGS: 34 03:12:21 -1387.485688 15.666347 BFGS: 35 03:12:22 -1393.670014 16.087122 BFGS: 36 03:12:22 -1399.944446 16.500988 BFGS: 37 03:12:23 -1406.309038 16.908121 BFGS: 38 03:12:24 -1412.748255 17.305335 BFGS: 39 03:12:24 -1419.239493 17.692965 BFGS: 40 03:12:25 -1425.735028 18.070143 BFGS: 41 03:12:26 -1432.165089 18.434891 BFGS: 42 03:12:26 -1438.435177 18.784098 BFGS: 43 03:12:27 -1444.401674 19.126011 BFGS: 44 03:12:28 -1449.865133 19.434210 BFGS: 45 03:12:28 -1454.501435 19.692032 BFGS: 46 03:12:29 -1458.726991 19.923174 BFGS: 47 03:12:29 -1462.682418 20.141507 BFGS: 48 03:12:30 -1466.506456 20.351930 BFGS: 49 03:12:31 -1470.207629 20.550183 BFGS: 50 03:12:31 -1473.864851 20.747534 BFGS: 51 03:12:32 -1477.459408 20.943675 BFGS: 52 03:12:33 -1481.047331 21.132081 BFGS: 53 03:12:33 -1484.613575 21.316797 BFGS: 54 03:12:34 -1488.198268 21.501974 BFGS: 55 03:12:35 -1491.889306 21.689894 BFGS: 56 03:12:35 -1496.601783 21.918526 BFGS: 57 03:12:36 -1501.603860 22.147647 BFGS: 58 03:12:37 -1508.008198 22.364306 BFGS: 59 03:12:37 -1514.205178 22.574471 BFGS: 60 03:12:38 -1519.432936 22.699084 BFGS: 61 03:12:39 -1524.242656 22.798523 BFGS: 62 03:12:39 -1528.743729 22.870788 BFGS: 63 03:12:40 -1533.000156 22.933446 BFGS: 64 03:12:41 -1537.040595 22.976487 BFGS: 65 03:12:41 -1540.889817 23.016574 BFGS: 66 03:12:42 -1544.561601 23.045760 BFGS: 67 03:12:43 -1548.069288 23.079494 BFGS: 68 03:12:43 -1551.421987 23.111393 BFGS: 69 03:12:44 -1554.632565 23.141091 BFGS: 70 03:12:45 -1557.718055 23.172877 BFGS: 71 03:12:45 -1560.691094 23.203547 BFGS: 72 03:12:46 -1563.576995 23.229118 BFGS: 73 03:12:46 -1566.380899 23.254290 BFGS: 74 03:12:47 -1569.112986 23.277386 BFGS: 75 03:12:48 -1571.781066 23.296392 BFGS: 76 03:12:48 -1574.388762 23.313444 BFGS: 77 03:12:49 -1576.953004 23.329008 BFGS: 78 03:12:50 -1579.482786 23.336062 BFGS: 79 03:12:50 -1581.982113 23.340251 BFGS: 80 03:12:51 -1584.479066 23.337016 BFGS: 81 03:12:52 -1586.990712 23.328259 BFGS: 82 03:12:52 -1589.541251 23.310858 BFGS: 83 03:12:53 -1592.158911 23.286953 BFGS: 84 03:12:54 -1594.874796 23.251873 BFGS: 85 03:12:54 -1597.726656 23.209540 BFGS: 86 03:12:55 -1600.749491 23.151665 BFGS: 87 03:12:56 -1603.978841 23.090885 BFGS: 88 03:12:56 -1607.418087 23.006614 BFGS: 89 03:12:57 -1611.075724 22.917581 BFGS: 90 03:12:58 -1614.558818 22.828054 BFGS: 91 03:12:59 -1617.691872 22.749962 BFGS: 92 03:12:59 -1620.578474 22.686795 BFGS: 93 03:13:00 -1623.308453 22.629673 BFGS: 94 03:13:00 -1625.927595 22.582197 BFGS: 95 03:13:01 -1628.472733 22.539613 BFGS: 96 03:13:02 -1630.962477 22.513123 BFGS: 97 03:13:02 -1633.417331 22.487262 BFGS: 98 03:13:03 -1635.847291 22.471765 BFGS: 99 03:13:04 -1638.267133 22.457883 BFGS: 100 03:13:04 -1640.677764 22.448779 BFGS: 101 03:13:05 -1643.085535 22.444185 BFGS: 102 03:13:06 -1645.495386 22.444964 BFGS: 103 03:13:06 -1647.911364 22.446580 BFGS: 104 03:13:07 -1650.330933 22.450344 BFGS: 105 03:13:08 -1652.693493 22.427800 BFGS: 106 03:13:08 -1654.769064 22.296810 BFGS: 107 03:13:09 -1657.535167 22.388056 BFGS: 108 03:13:10 -1660.260986 22.449189 BFGS: 109 03:13:11 -1662.902858 22.517985 BFGS: 110 03:13:11 -1665.463051 22.573534 BFGS: 111 03:13:12 -1667.951017 22.636043 BFGS: 112 03:13:13 -1670.340137 22.679341 BFGS: 113 03:13:14 -1672.658987 22.754482 BFGS: 114 03:13:14 -1674.986185 22.810291 BFGS: 115 03:13:15 -1677.171308 22.852969 BFGS: 116 03:13:16 -1679.306621 22.881699 BFGS: 117 03:13:17 -1681.353717 22.904559 BFGS: 118 03:13:17 -1683.325021 22.918477 BFGS: 119 03:13:18 -1685.231855 22.920024 BFGS: 120 03:13:18 -1687.055108 22.911462 BFGS: 121 03:13:19 -1688.828413 22.892042 BFGS: 122 03:13:19 -1690.607586 22.843551 BFGS: 123 03:13:20 -1693.062009 22.705768 BFGS: 124 03:13:21 -1695.305956 22.593578 BFGS: 125 03:13:22 -1697.612169 22.421192 BFGS: 126 03:13:22 -1699.948251 22.260134 BFGS: 127 03:13:23 -1702.399860 22.059430 BFGS: 128 03:13:24 -1704.562027 21.893697 BFGS: 129 03:13:24 -1706.701248 21.721531 BFGS: 130 03:13:25 -1708.739234 21.560157 BFGS: 131 03:13:26 -1710.755579 21.402107 BFGS: 132 03:13:26 -1712.733571 21.257175 BFGS: 133 03:13:27 -1714.699309 21.111093 BFGS: 134 03:13:28 -1716.641741 20.969398 BFGS: 135 03:13:28 -1718.581028 20.832036 BFGS: 136 03:13:29 -1720.510168 20.697335 BFGS: 137 03:13:30 -1722.437239 20.556442 BFGS: 138 03:13:31 -1724.353479 20.416864 BFGS: 139 03:13:31 -1726.271270 20.274052 BFGS: 140 03:13:32 -1728.184725 20.127582 BFGS: 141 03:13:33 -1730.100747 19.982674 BFGS: 142 03:13:33 -1732.014190 19.837311 BFGS: 143 03:13:34 -1733.931368 19.690301 BFGS: 144 03:13:35 -1735.847631 19.542694 BFGS: 145 03:13:36 -1737.769087 19.402420 BFGS: 146 03:13:36 -1739.693849 19.254240 BFGS: 147 03:13:37 -1741.621048 19.107638 BFGS: 148 03:13:38 -1743.551866 18.960019 BFGS: 149 03:13:39 -1745.491601 18.818199 BFGS: 150 03:13:39 -1747.438870 18.677239 BFGS: 151 03:13:40 -1749.391392 18.533837 BFGS: 152 03:13:41 -1751.333747 18.386005 BFGS: 153 03:13:42 -1753.255274 18.240123 BFGS: 154 03:13:42 -1755.153751 18.101565 BFGS: 155 03:13:43 -1757.023948 17.958475 BFGS: 156 03:13:44 -1758.872020 17.816712 BFGS: 157 03:13:45 -1760.695033 17.683252 BFGS: 158 03:13:45 -1762.499652 17.552528 BFGS: 159 03:13:46 -1764.279440 17.421331 BFGS: 160 03:13:47 -1766.036387 17.289338 BFGS: 161 03:13:48 -1767.769253 17.159585 BFGS: 162 03:13:49 -1769.482678 17.033319 BFGS: 163 03:13:49 -1771.171470 16.909058 BFGS: 164 03:13:50 -1772.837394 16.788766 BFGS: 165 03:13:51 -1774.471944 16.673074 BFGS: 166 03:13:52 -1776.085665 16.561968 BFGS: 167 03:13:53 -1777.668366 16.450237 BFGS: 168 03:13:53 -1779.207542 16.340150 BFGS: 169 03:13:54 -1780.716307 16.235530 BFGS: 170 03:13:55 -1782.183029 16.135537 BFGS: 171 03:13:56 -1783.615311 16.034081 BFGS: 172 03:13:56 -1785.001463 15.934821 BFGS: 173 03:13:57 -1786.338199 15.839615 BFGS: 174 03:13:58 -1787.606619 15.745840 BFGS: 175 03:13:59 -1788.832818 15.654457 BFGS: 176 03:13:59 -1790.008241 15.565356 BFGS: 177 03:14:00 -1791.145343 15.478035 BFGS: 178 03:14:01 -1792.243367 15.395905 BFGS: 179 03:14:02 -1793.242554 15.316833 BFGS: 180 03:14:03 -1794.190778 15.238504 BFGS: 181 03:14:04 -1795.159474 15.156126 BFGS: 182 03:14:04 -1796.135977 15.073372 BFGS: 183 03:14:05 -1797.102975 14.989965 BFGS: 184 03:14:06 -1798.056066 14.907272 BFGS: 185 03:14:06 -1798.961716 14.823788 BFGS: 186 03:14:07 -1799.920391 14.737454 BFGS: 187 03:14:08 -1800.884905 14.650482 BFGS: 188 03:14:08 -1801.827643 14.561144 BFGS: 189 03:14:09 -1802.823602 14.469595 BFGS: 190 03:14:10 -1803.798524 14.376145 BFGS: 191 03:14:10 -1804.816007 14.290086 BFGS: 192 03:14:11 -1806.047651 14.190325 BFGS: 193 03:14:12 -1807.389937 14.085246 BFGS: 194 03:14:13 -1808.846805 13.975106 BFGS: 195 03:14:14 -1810.386802 13.860971 BFGS: 196 03:14:15 -1811.988094 13.745938 BFGS: 197 03:14:15 -1813.659363 13.635681 BFGS: 198 03:14:16 -1815.330615 13.524977 BFGS: 199 03:14:17 -1817.060312 13.399374 BFGS: 200 03:14:18 -1818.891522 13.278505 BFGS: 201 03:14:19 -1820.690830 13.151689 BFGS: 202 03:14:20 -1822.678602 13.021253 BFGS: 203 03:14:20 -1824.579432 12.892417 BFGS: 204 03:14:21 -1826.556675 12.757042 BFGS: 205 03:14:22 -1828.503648 12.640200 BFGS: 206 03:14:22 -1830.445769 12.946442 BFGS: 207 03:14:23 -1832.385045 13.256075 BFGS: 208 03:14:24 -1834.317646 13.556917 BFGS: 209 03:14:25 -1836.243358 13.856432 BFGS: 210 03:14:25 -1838.151211 14.147703 BFGS: 211 03:14:26 -1840.057990 14.437485 BFGS: 212 03:14:27 -1841.924147 14.724384 BFGS: 213 03:14:28 -1843.752360 14.997438 BFGS: 214 03:14:29 -1845.534370 15.259956 BFGS: 215 03:14:29 -1847.183854 15.491885 BFGS: 216 03:14:30 -1848.898006 15.740976 BFGS: 217 03:14:31 -1850.460658 15.954020 BFGS: 218 03:14:32 -1852.037276 16.172273 BFGS: 219 03:14:33 -1853.516010 16.366849 BFGS: 220 03:14:34 -1854.992120 16.561785 BFGS: 221 03:14:35 -1856.431792 16.753517 BFGS: 222 03:14:35 -1857.703844 16.903445 BFGS: 223 03:14:36 -1859.075517 17.092496 BFGS: 224 03:14:37 -1861.105189 17.444843 BFGS: 225 03:14:38 -1862.395196 17.622643 BFGS: 226 03:14:39 -1863.671529 17.799837 BFGS: 227 03:14:39 -1864.978723 17.987765 BFGS: 228 03:14:40 -1866.263532 18.162757 BFGS: 229 03:14:41 -1867.711476 18.395086 BFGS: 230 03:14:42 -1869.082504 18.601517 BFGS: 231 03:14:43 -1870.436236 18.785622 BFGS: 232 03:14:44 -1871.819946 18.979317 BFGS: 233 03:14:44 -1873.232954 19.167824 BFGS: 234 03:14:45 -1874.677511 19.361601 BFGS: 235 03:14:46 -1876.148411 19.547787 BFGS: 236 03:14:47 -1877.532136 19.706389 BFGS: 237 03:14:48 -1879.195805 19.929714 BFGS: 238 03:14:49 -1880.862604 20.131105 BFGS: 239 03:14:50 -1882.680088 20.345932 BFGS: 240 03:14:51 -1884.699513 20.575477 BFGS: 241 03:14:52 -1886.952937 20.821707 BFGS: 242 03:14:52 -1889.652275 21.151649 BFGS: 243 03:14:53 -1892.175707 21.595734 BFGS: 244 03:14:54 -1894.792196 22.062268 BFGS: 245 03:14:55 -1896.559870 22.362563 BFGS: 246 03:14:56 -1897.902803 22.578539 BFGS: 247 03:14:56 -1899.008732 22.737822 BFGS: 248 03:14:57 -1899.992652 22.866186 BFGS: 249 03:14:58 -1900.903771 22.973618 BFGS: 250 03:14:59 -1901.776723 23.067925 BFGS: 251 03:15:00 -1902.628161 23.154551 BFGS: 252 03:15:01 -1903.465746 23.235511 BFGS: 253 03:15:02 -1904.298248 23.312756 BFGS: 254 03:15:03 -1905.128104 23.385741 BFGS: 255 03:15:03 -1905.960585 23.458303 BFGS: 256 03:15:04 -1906.794180 23.528546 BFGS: 257 03:15:05 -1907.632886 23.602835 BFGS: 258 03:15:06 -1908.471048 23.667220 BFGS: 259 03:15:07 -1909.308756 23.735264 BFGS: 260 03:15:08 -1910.152484 23.801099 BFGS: 261 03:15:09 -1911.004002 23.869186 BFGS: 262 03:15:09 -1911.858749 23.934705 BFGS: 263 03:15:10 -1912.721108 24.003032 BFGS: 264 03:15:11 -1913.581527 24.067985 BFGS: 265 03:15:12 -1914.451998 24.137474 BFGS: 266 03:15:13 -1915.321003 24.202895 BFGS: 267 03:15:14 -1916.198893 24.272693 BFGS: 268 03:15:14 -1917.073115 24.337647 BFGS: 269 03:15:15 -1917.956212 24.407441 BFGS: 270 03:15:16 -1918.834974 24.472553 BFGS: 271 03:15:17 -1919.722926 24.542398 BFGS: 272 03:15:18 -1920.603955 24.606734 BFGS: 273 03:15:19 -1921.494617 24.676190 BFGS: 274 03:15:20 -1922.379971 24.741016 BFGS: 275 03:15:20 -1923.274468 24.810861 BFGS: 276 03:15:21 -1924.163478 24.876417 BFGS: 277 03:15:22 -1925.060703 24.946393 BFGS: 278 03:15:23 -1925.952627 25.012585 BFGS: 279 03:15:24 -1926.851868 25.082491 BFGS: 280 03:15:25 -1927.745584 25.149159 BFGS: 281 03:15:26 -1928.645991 25.218537 BFGS: 282 03:15:27 -1929.538692 25.287713 BFGS: 283 03:15:27 -1930.437124 25.356342 BFGS: 284 03:15:28 -1931.332010 25.422431 BFGS: 285 03:15:29 -1932.232842 25.491025 BFGS: 286 03:15:30 -1933.130765 25.557753 BFGS: 287 03:15:31 -1934.032360 25.624916 BFGS: 288 03:15:32 -1934.930995 25.692292 BFGS: 289 03:15:33 -1935.834452 25.760492 BFGS: 290 03:15:33 -1936.735432 25.828994 BFGS: 291 03:15:34 -1937.638871 25.896966 BFGS: 292 03:15:35 -1938.539636 25.965455 BFGS: 293 03:15:36 -1939.444879 26.033261 BFGS: 294 03:15:37 -1940.345923 26.102573 BFGS: 295 03:15:38 -1941.252033 26.170021 BFGS: 296 03:15:39 -1942.154120 26.239521 BFGS: 297 03:15:40 -1943.060733 26.306200 BFGS: 298 03:15:40 -1943.962348 26.374506 BFGS: 299 03:15:41 -1944.868436 26.441067 BFGS: 300 03:15:42 -1945.767966 26.510460 BFGS: 301 03:15:43 -1946.674617 26.577947 BFGS: 302 03:15:44 -1947.577191 26.647946 BFGS: 303 03:15:45 -1948.482650 26.716523 BFGS: 304 03:15:46 -1949.386100 26.787450 BFGS: 305 03:15:47 -1950.291992 26.855618 BFGS: 306 03:15:48 -1951.197555 26.926861 BFGS: 307 03:15:49 -1952.103379 26.995216 BFGS: 308 03:15:49 -1953.010418 27.069114 BFGS: 309 03:15:51 -1953.914105 27.137201 BFGS: 310 03:15:51 -1954.819330 27.210034 BFGS: 311 03:15:53 -1955.723514 27.278813 BFGS: 312 03:15:54 -1956.628896 27.349801 BFGS: 313 03:15:55 -1957.529697 27.420673 BFGS: 314 03:15:56 -1958.433797 27.492396 BFGS: 315 03:15:57 -1959.334203 27.562052 BFGS: 316 03:15:58 -1960.237474 27.634031 BFGS: 317 03:15:59 -1961.137366 27.702907 BFGS: 318 03:16:00 -1962.041296 27.774896 BFGS: 319 03:16:01 -1962.937550 27.842443 BFGS: 320 03:16:02 -1963.837402 27.914692 BFGS: 321 03:16:03 -1964.732288 27.983812 BFGS: 322 03:16:04 -1965.630395 28.055437 BFGS: 323 03:16:05 -1966.519235 28.121055 BFGS: 324 03:16:06 -1967.412216 28.192810 BFGS: 325 03:16:06 -1968.295997 28.261723 BFGS: 326 03:16:07 -1969.189008 28.331558 BFGS: 327 03:16:08 -1970.073519 28.400487 BFGS: 328 03:16:09 -1970.966952 28.468724 BFGS: 329 03:16:10 -1971.850168 28.538034 BFGS: 330 03:16:10 -1972.742913 28.604717 BFGS: 331 03:16:11 -1973.626740 28.675012 BFGS: 332 03:16:12 -1974.519268 28.740757 BFGS: 333 03:16:13 -1975.405074 28.811923 BFGS: 334 03:16:14 -1976.298848 28.877182 BFGS: 335 03:16:15 -1977.189049 28.948824 BFGS: 336 03:16:15 -1978.086464 29.014737 BFGS: 337 03:16:16 -1978.984708 29.086886 BFGS: 338 03:16:17 -1979.891319 29.153761 BFGS: 339 03:16:18 -1980.800774 29.228142 BFGS: 340 03:16:19 -1981.714706 29.293927 BFGS: 341 03:16:20 -1982.643375 29.367609 BFGS: 342 03:16:21 -1983.582493 29.436122 BFGS: 343 03:16:22 -1984.530689 29.508163 BFGS: 344 03:16:22 -1985.497618 29.580879 BFGS: 345 03:16:23 -1986.463514 29.652674 BFGS: 346 03:16:24 -1987.518400 29.740577 BFGS: 347 03:16:25 -1988.511015 29.805373 BFGS: 348 03:16:26 -1989.568806 29.892738 BFGS: 349 03:16:27 -1990.643993 29.977880 BFGS: 350 03:16:28 -1991.778232 30.067656 BFGS: 351 03:16:29 -1992.906097 30.145868 BFGS: 352 03:16:29 -1994.233508 30.265162 BFGS: 353 03:16:30 -1995.444819 30.335490 BFGS: 354 03:16:31 -1996.689569 30.409009 BFGS: 355 03:16:32 -1997.984901 30.485530 BFGS: 356 03:16:33 -1999.352395 30.565225 BFGS: 357 03:16:34 -2000.832472 30.647490 BFGS: 358 03:16:35 -2002.475538 30.734599 BFGS: 359 03:16:35 -2004.397039 30.827529 BFGS: 360 03:16:36 -2006.649097 30.921784 BFGS: 361 03:16:37 -2009.164230 30.993018 BFGS: 362 03:16:38 -2011.783873 31.017365 BFGS: 363 03:16:39 -2014.529714 30.999958 BFGS: 364 03:16:39 -2017.392806 30.942921 BFGS: 365 03:16:40 -2020.375275 30.829074 BFGS: 366 03:16:41 -2023.456034 30.664949 BFGS: 367 03:16:42 -2026.562011 30.439765 BFGS: 368 03:16:43 -2029.629133 30.156277 BFGS: 369 03:16:44 -2032.689424 29.800677 BFGS: 370 03:16:45 -2035.670648 29.379381 BFGS: 371 03:16:45 -2038.608710 28.877076 BFGS: 372 03:16:46 -2041.470694 28.273945 BFGS: 373 03:16:47 -2044.330164 27.546125 BFGS: 374 03:16:48 -2047.118054 26.672974 BFGS: 375 03:16:49 -2049.924350 25.588267 BFGS: 376 03:16:49 -2052.613637 24.284410 BFGS: 377 03:16:50 -2055.398931 23.319812 BFGS: 378 03:16:51 -2057.865650 22.583643 BFGS: 379 03:16:52 -2061.316613 21.245632 BFGS: 380 03:16:53 -2063.161789 20.327444 BFGS: 381 03:16:54 -2065.140242 19.379136 BFGS: 382 03:16:55 -2069.601545 17.442353 BFGS: 383 03:16:56 -2072.261339 16.325679 BFGS: 384 03:16:57 -2075.720501 15.222886 BFGS: 385 03:16:58 -2079.181197 14.102755 BFGS: 386 03:16:59 -2082.872810 13.058322 BFGS: 387 03:17:00 -2086.482527 11.982396 BFGS: 388 03:17:00 -2090.037492 10.948341 BFGS: 389 03:17:01 -2093.324015 9.895863 BFGS: 390 03:17:02 -2096.377693 8.865621 BFGS: 391 03:17:03 -2099.079013 7.807520 BFGS: 392 03:17:04 -2101.463721 6.754070 BFGS: 393 03:17:05 -2103.467101 5.649836 BFGS: 394 03:17:06 -2105.152557 5.448128 BFGS: 395 03:17:07 -2106.461439 5.124499 BFGS: 396 03:17:08 -2107.442672 4.705371 BFGS: 397 03:17:09 -2107.989706 4.197808 BFGS: 398 03:17:09 -2108.388083 4.179546 BFGS: 399 03:17:10 -2108.835897 4.335229 BFGS: 400 03:17:11 -2109.357512 4.664496 BFGS: 401 03:17:12 -2109.907680 5.067651 BFGS: 402 03:17:13 -2110.402341 5.433724 BFGS: 403 03:17:14 -2110.866578 5.761377 BFGS: 404 03:17:15 -2111.316645 6.056830 BFGS: 405 03:17:16 -2111.758728 6.304633 BFGS: 406 03:17:17 -2112.198205 6.523767 BFGS: 407 03:17:18 -2112.637711 6.699486 BFGS: 408 03:17:19 -2113.080284 6.838333 BFGS: 409 03:17:19 -2113.526637 6.948286 BFGS: 410 03:17:20 -2113.976529 7.023693 BFGS: 411 03:17:21 -2114.432825 7.065689 BFGS: 412 03:17:22 -2114.897331 7.073239 BFGS: 413 03:17:23 -2115.342419 7.045137 BFGS: 414 03:17:24 -2115.770706 6.991851 BFGS: 415 03:17:25 -2116.185757 6.897115 BFGS: 416 03:17:26 -2116.587320 6.766305 BFGS: 417 03:17:27 -2116.975246 6.606844 BFGS: 418 03:17:28 -2117.352921 6.418031 BFGS: 419 03:17:29 -2117.720055 6.195199 BFGS: 420 03:17:30 -2118.078214 5.946744 BFGS: 421 03:17:31 -2118.426675 5.660233 BFGS: 422 03:17:32 -2118.768737 5.337528 BFGS: 423 03:17:33 -2119.104463 4.976236 BFGS: 424 03:17:34 -2119.432808 4.575217 BFGS: 425 03:17:35 -2119.757096 4.127684 BFGS: 426 03:17:36 -2120.077667 3.636160 BFGS: 427 03:17:36 -2120.393578 3.419785 BFGS: 428 03:17:37 -2120.707732 3.449031 BFGS: 429 03:17:38 -2121.021327 3.596392 BFGS: 430 03:17:40 -2121.335073 3.756179 BFGS: 431 03:17:41 -2121.659024 3.974382 BFGS: 432 03:17:42 -2121.911940 4.185660 BFGS: 433 03:17:43 -2122.109955 4.391034 BFGS: 434 03:17:44 -2122.284258 4.577017 BFGS: 435 03:17:45 -2122.446524 4.763288 BFGS: 436 03:17:46 -2122.605344 4.908728 BFGS: 437 03:17:47 -2122.761094 5.035748 BFGS: 438 03:17:48 -2122.918699 5.086204 BFGS: 439 03:17:49 -2123.077573 5.107103 BFGS: 440 03:17:50 -2123.239693 5.003961 BFGS: 441 03:17:51 -2123.402842 4.852373 BFGS: 442 03:17:52 -2123.569146 4.483210 BFGS: 443 03:17:53 -2123.726644 4.004389 BFGS: 444 03:17:54 -2123.847897 3.267232 BFGS: 445 03:17:55 -2123.934963 2.925341 BFGS: 446 03:17:56 -2124.007881 2.746339 BFGS: 447 03:17:58 -2124.045950 2.644406 BFGS: 448 03:17:58 -2124.076154 2.610679 BFGS: 449 03:17:59 -2124.092089 2.656923 BFGS: 450 03:18:00 -2124.144169 2.877394 BFGS: 451 03:18:01 -2124.189216 3.051022 BFGS: 452 03:18:02 -2124.235132 3.170850 BFGS: 453 03:18:03 -2124.282919 3.271143 BFGS: 454 03:18:04 -2124.332245 3.350088 BFGS: 455 03:18:05 -2124.382674 3.419875 BFGS: 456 03:18:06 -2124.433825 3.477943 BFGS: 457 03:18:07 -2124.485364 3.530480 BFGS: 458 03:18:09 -2124.537017 3.575717 BFGS: 459 03:18:10 -2124.588583 3.617571 BFGS: 460 03:18:11 -2124.639670 3.652218 BFGS: 461 03:18:13 -2124.689796 3.687291 BFGS: 462 03:18:14 -2124.738992 3.719672 BFGS: 463 03:18:15 -2124.786965 3.749490 BFGS: 464 03:18:16 -2124.833419 3.779057 BFGS: 465 03:18:17 -2124.877999 3.803463 BFGS: 466 03:18:18 -2124.920507 3.828891 BFGS: 467 03:18:19 -2124.960733 3.850071 BFGS: 468 03:18:20 -2124.998538 3.871583 BFGS: 469 03:18:21 -2125.033835 3.888338 BFGS: 470 03:18:23 -2125.066699 3.904723 BFGS: 471 03:18:24 -2125.096992 3.916029 BFGS: 472 03:18:25 -2125.125167 3.927634 BFGS: 473 03:18:26 -2125.151382 3.932875 BFGS: 474 03:18:27 -2125.175877 3.940136 BFGS: 475 03:18:28 -2125.198823 3.941965 BFGS: 476 03:18:29 -2125.220408 3.948611 BFGS: 477 03:18:31 -2125.240737 3.949619 BFGS: 478 03:18:32 -2125.259956 3.958054 BFGS: 479 03:18:33 -2125.278123 3.958908 BFGS: 480 03:18:34 -2125.295369 3.970051 BFGS: 481 03:18:35 -2125.311713 3.970058 BFGS: 482 03:18:35 -2125.327284 3.984128 BFGS: 483 03:18:36 -2125.342070 3.982315 BFGS: 484 03:18:37 -2125.356206 3.998944 BFGS: 485 03:18:38 -2125.369650 3.995235 BFGS: 486 03:18:39 -2125.382551 4.012800 BFGS: 487 03:18:40 -2125.394859 4.008720 BFGS: 488 03:18:41 -2125.406727 4.024739 BFGS: 489 03:18:42 -2125.418118 4.022015 BFGS: 490 03:18:43 -2125.429178 4.035285 BFGS: 491 03:18:44 -2125.439899 4.034344 BFGS: 492 03:18:45 -2125.450437 4.045589 BFGS: 493 03:18:46 -2125.460861 4.044355 BFGS: 494 03:18:47 -2125.471320 4.056126 BFGS: 495 03:18:48 -2125.482179 4.059243 BFGS: 496 03:18:48 -2125.494156 4.077795 BFGS: 497 03:18:49 -2125.503314 4.071166 BFGS: 498 03:18:50 -2125.512432 4.069490 BFGS: 499 03:18:51 -2125.517899 4.029609 BFGS: 500 03:18:52 -2125.521142 4.003401 BFGS: 501 03:18:53 -2125.522850 3.966014 BFGS: 502 03:18:54 -2125.523562 3.956679 BFGS: 503 03:18:55 -2125.523960 3.944537 BFGS: 504 03:18:56 -2125.524187 3.946619 BFGS: 505 03:18:57 -2125.524376 3.949235 BFGS: 506 03:18:58 -2125.524454 3.954846 BFGS: 507 03:18:59 -2125.524496 3.958846 BFGS: 508 03:18:59 -2125.524511 3.960910 BFGS: 509 03:19:00 -2125.524525 3.963316 BFGS: 510 03:19:01 -2125.524532 3.963883 BFGS: 511 03:19:02 -2125.524568 3.964861 BFGS: 512 03:19:03 -2125.524624 3.965028 BFGS: 513 03:19:04 -2125.524773 3.963795 BFGS: 514 03:19:05 -2125.525102 3.960577 BFGS: 515 03:19:06 -2125.525923 3.953489 BFGS: 516 03:19:07 -2125.527944 3.940055 BFGS: 517 03:19:08 -2125.533052 3.914848 BFGS: 518 03:19:09 -2125.546003 3.867706 BFGS: 519 03:19:10 -2125.579006 3.779347 BFGS: 520 03:19:11 -2125.662393 3.598960 BFGS: 521 03:19:12 -2125.863100 3.719269 BFGS: 522 03:19:13 -2126.268057 4.155851 BFGS: 523 03:19:14 -2126.527269 4.150966 BFGS: 524 03:19:15 -2126.755759 4.017721 BFGS: 525 03:19:16 -2126.989680 3.799202 BFGS: 526 03:19:17 -2127.224675 3.522102 BFGS: 527 03:19:18 -2127.457443 3.195042 BFGS: 528 03:19:19 -2127.682057 2.826605 BFGS: 529 03:19:20 -2127.892628 2.420094 BFGS: 530 03:19:21 -2128.082112 1.979245 BFGS: 531 03:19:22 -2128.243258 1.505382 BFGS: 532 03:19:23 -2128.367801 1.000552 BFGS: 533 03:19:24 -2128.446683 0.465858 BFGS: 534 03:19:25 -2128.469725 0.055196 BFGS: 535 03:19:26 -2128.469973 0.034497 BFGS: 536 03:19:27 -2128.470105 0.009256 BFGS: 537 03:19:28 -2128.470109 0.003132 BFGS: 538 03:19:29 -2128.470110 0.000980 BFGS: 539 03:19:30 -2128.470110 0.000322 BFGS: 540 03:19:31 -2128.470110 0.000113 BFGS: 541 03:19:32 -2128.470110 0.000050 BFGS: 542 03:19:33 -2128.470110 0.000009 BFGS: 543 03:19:34 -2128.470110 0.000003 BFGS: 544 03:19:35 -2128.470110 0.000001 BFGS: 545 03:19:36 -2128.470110 0.000000 BFGS: 546 03:19:37 -2128.470110 0.000000 BFGS: 547 03:19:37 -2128.470110 0.000000 BFGS: 548 03:19:38 -2128.470110 0.000000 BFGS: 549 03:19:39 -2128.470110 0.000000 BFGS: 550 03:19:40 -2128.470110 0.000000 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