element(s): ['Al', 'V'] AFLOW prototype label: A45B7_mC104_12_a8i7j_cij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.9036', '0.36432481', '0.98598806', '148.9832', '0.38953871', '0.27431331', '0.78269354', '0.99035539', '0.012705381', '0.13776989', '0.76476145', '0.74272106', '0.64075594', '0.058594699', '0.01603277', '0.38730453', '0.24533289', '0.65482166', '0.23267096', '0.50835758', '0.011683751', '0.260747', '0.8296172', '0.18529963', '0.14912544', '0.073730767', '0.31496577', '0.36822284', '0.30879299', '0.30651644', '0.64350495', '0.42257718', '0.19357031', '0.87714484', '0.93131811', '0.31611911', '0.12143008', '0.66908117', '0.68647365', '0.70491122', '0.079426843', '0.31827648', '0.51058793', '0.66758418', '0.32999292', '0.081702481'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'V', 'V', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.38953871 0. 0.27431331] [0.78269354 0. 0.99035539] [0.01270538 0. 0.13776989] [0.76476145 0. 0.74272106] [0.64075594 0. 0.0585947 ] [0.01603277 0. 0.38730453] [0.24533289 0. 0.65482166] [0.23267096 0. 0.50835758] [0.3296172 0.68529963 0.14912544] [0.57373077 0.81496577 0.36822284] [0.80879299 0.80651644 0.64350495] [0.92257718 0.69357031 0.87714484] [0.43131811 0.81611911 0.12143008] [0.16908117 0.18647365 0.70491122] [0.57942684 0.81827648 0.51058793] [0. 0. 0.5 ] [0.01168375 0. 0.260747 ] [0.16758418 0.82999292 0.08170248]] spacegroup = 12 cell = [[20.9036, 0, 0], [0, 7.6157, 0], [-17.663704758038, 0, 10.620474975766]] ========================================= Step Time Energy fmax BFGS: 0 16:34:47 -1377.683582 45.324582 BFGS: 1 16:34:48 -1390.792494 12.732958 BFGS: 2 16:34:48 -1400.365640 13.175730 BFGS: 3 16:34:49 -1406.507706 13.307009 BFGS: 4 16:34:50 -1412.262949 13.435678 BFGS: 5 16:34:51 -1417.909385 13.526266 BFGS: 6 16:34:52 -1423.528703 13.604240 BFGS: 7 16:34:53 -1429.105691 13.661397 BFGS: 8 16:34:55 -1434.606239 13.706919 BFGS: 9 16:34:56 -1439.978572 13.730339 BFGS: 10 16:34:56 -1445.200236 13.747213 BFGS: 11 16:34:57 -1450.244590 13.745779 BFGS: 12 16:34:57 -1455.113337 13.743858 BFGS: 13 16:34:58 -1459.807135 13.734649 BFGS: 14 16:34:58 -1464.333807 13.726869 BFGS: 15 16:34:58 -1468.705979 13.718966 BFGS: 16 16:34:59 -1472.935865 13.713078 BFGS: 17 16:35:00 -1477.035597 13.709357 BFGS: 18 16:35:01 -1481.021955 13.708651 BFGS: 19 16:35:02 -1484.911972 13.706622 BFGS: 20 16:35:03 -1488.718489 13.703938 BFGS: 21 16:35:03 -1492.452777 13.732707 BFGS: 22 16:35:04 -1496.121211 13.950895 BFGS: 23 16:35:05 -1499.723511 14.145847 BFGS: 24 16:35:06 -1503.256543 14.297191 BFGS: 25 16:35:07 -1506.713016 14.416310 BFGS: 26 16:35:08 -1510.087337 14.486559 BFGS: 27 16:35:09 -1513.375423 14.523567 BFGS: 28 16:35:10 -1516.575454 14.518741 BFGS: 29 16:35:11 -1519.691271 14.485928 BFGS: 30 16:35:12 -1522.724346 14.413542 BFGS: 31 16:35:12 -1525.680796 14.321680 BFGS: 32 16:35:13 -1528.565074 14.185895 BFGS: 33 16:35:13 -1531.381811 14.030917 BFGS: 34 16:35:13 -1534.134602 13.840357 BFGS: 35 16:35:13 -1536.830206 13.732519 BFGS: 36 16:35:13 -1539.468353 13.746684 BFGS: 37 16:35:13 -1542.054292 13.763354 BFGS: 38 16:35:14 -1544.590225 13.782284 BFGS: 39 16:35:14 -1547.081700 13.799889 BFGS: 40 16:35:14 -1549.532103 13.814748 BFGS: 41 16:35:15 -1551.946021 13.831581 BFGS: 42 16:35:16 -1554.326136 13.846134 BFGS: 43 16:35:17 -1556.677184 13.861152 BFGS: 44 16:35:17 -1559.001160 13.872668 BFGS: 45 16:35:18 -1561.300774 13.883266 BFGS: 46 16:35:19 -1563.578123 13.894688 BFGS: 47 16:35:19 -1565.835415 13.901571 BFGS: 48 16:35:19 -1568.073549 13.905139 BFGS: 49 16:35:19 -1570.295926 13.909523 BFGS: 50 16:35:20 -1572.502359 13.911755 BFGS: 51 16:35:20 -1574.693822 13.912362 BFGS: 52 16:35:20 -1576.871588 13.912453 BFGS: 53 16:35:21 -1579.037807 13.911070 BFGS: 54 16:35:21 -1581.192182 13.908548 BFGS: 55 16:35:21 -1583.335540 13.905633 BFGS: 56 16:35:21 -1585.467974 13.901297 BFGS: 57 16:35:21 -1587.590363 13.896840 BFGS: 58 16:35:21 -1589.703216 13.891793 BFGS: 59 16:35:21 -1591.807339 13.886746 BFGS: 60 16:35:21 -1593.903438 13.880590 BFGS: 61 16:35:21 -1595.992614 13.874420 BFGS: 62 16:35:22 -1598.074460 13.867216 BFGS: 63 16:35:22 -1600.149865 13.860648 BFGS: 64 16:35:22 -1602.219010 13.854892 BFGS: 65 16:35:22 -1604.283085 13.909357 BFGS: 66 16:35:22 -1606.342125 13.913334 BFGS: 67 16:35:23 -1608.396863 13.990924 BFGS: 68 16:35:23 -1610.446727 13.988514 BFGS: 69 16:35:23 -1612.493395 14.057725 BFGS: 70 16:35:24 -1614.536475 14.060386 BFGS: 71 16:35:24 -1616.576311 14.112562 BFGS: 72 16:35:24 -1618.612854 14.125485 BFGS: 73 16:35:25 -1620.647884 14.160547 BFGS: 74 16:35:26 -1622.680393 14.173951 BFGS: 75 16:35:26 -1624.711236 14.199025 BFGS: 76 16:35:26 -1626.741402 14.213616 BFGS: 77 16:35:27 -1628.769898 14.229661 BFGS: 78 16:35:27 -1630.797590 14.243991 BFGS: 79 16:35:28 -1632.823767 14.254191 BFGS: 80 16:35:28 -1634.849418 14.264353 BFGS: 81 16:35:28 -1636.873661 14.270236 BFGS: 82 16:35:29 -1638.897042 14.276481 BFGS: 83 16:35:29 -1640.919750 14.277255 BFGS: 84 16:35:30 -1642.941811 14.281105 BFGS: 85 16:35:30 -1644.962587 14.277604 BFGS: 86 16:35:31 -1646.982631 14.277528 BFGS: 87 16:35:31 -1649.000954 14.269292 BFGS: 88 16:35:32 -1651.019194 14.266558 BFGS: 89 16:35:33 -1653.036340 14.250552 BFGS: 90 16:35:33 -1655.052931 14.244962 BFGS: 91 16:35:34 -1657.068138 14.226579 BFGS: 92 16:35:34 -1659.082718 14.214680 BFGS: 93 16:35:35 -1661.095860 14.193823 BFGS: 94 16:35:35 -1663.108566 14.174643 BFGS: 95 16:35:36 -1665.120307 14.153977 BFGS: 96 16:35:37 -1667.131207 14.125547 BFGS: 97 16:35:37 -1669.141388 14.098562 BFGS: 98 16:35:38 -1671.151422 14.066201 BFGS: 99 16:35:38 -1673.160186 14.038994 BFGS: 100 16:35:39 -1675.167681 13.999482 BFGS: 101 16:35:39 -1677.173882 13.968964 BFGS: 102 16:35:40 -1679.178793 13.923009 BFGS: 103 16:35:40 -1681.182363 13.894578 BFGS: 104 16:35:40 -1683.185515 13.838631 BFGS: 105 16:35:41 -1685.186752 13.806486 BFGS: 106 16:35:41 -1687.186329 13.744930 BFGS: 107 16:35:42 -1689.184112 13.710095 BFGS: 108 16:35:42 -1691.180399 13.640746 BFGS: 109 16:35:43 -1693.174940 13.602449 BFGS: 110 16:35:43 -1695.168332 13.530483 BFGS: 111 16:35:44 -1697.160358 13.486865 BFGS: 112 16:35:44 -1699.150734 13.410228 BFGS: 113 16:35:45 -1701.139250 13.360976 BFGS: 114 16:35:45 -1703.126072 13.281328 BFGS: 115 16:35:45 -1705.110815 13.227053 BFGS: 116 16:35:46 -1707.093760 13.143319 BFGS: 117 16:35:46 -1709.075738 13.085860 BFGS: 118 16:35:47 -1711.055511 12.995044 BFGS: 119 16:35:48 -1713.034143 12.935655 BFGS: 120 16:35:49 -1715.010638 12.855074 BFGS: 121 16:35:50 -1716.986602 12.822901 BFGS: 122 16:35:51 -1718.960624 12.787013 BFGS: 123 16:35:52 -1720.933663 12.750381 BFGS: 124 16:35:52 -1722.904170 12.712352 BFGS: 125 16:35:53 -1724.873441 12.674142 BFGS: 126 16:35:53 -1726.840795 12.638290 BFGS: 127 16:35:54 -1728.806801 12.599874 BFGS: 128 16:35:54 -1730.769908 12.559824 BFGS: 129 16:35:55 -1732.731081 12.520066 BFGS: 130 16:35:56 -1734.689316 12.481258 BFGS: 131 16:35:57 -1736.645195 12.441081 BFGS: 132 16:35:57 -1738.596916 12.399126 BFGS: 133 16:35:58 -1740.545843 12.357078 BFGS: 134 16:35:58 -1742.490409 12.439679 BFGS: 135 16:35:58 -1744.431430 12.565667 BFGS: 136 16:35:59 -1746.366665 12.704395 BFGS: 137 16:35:59 -1748.297363 12.819777 BFGS: 138 16:36:01 -1750.221115 12.940290 BFGS: 139 16:36:02 -1752.139068 13.046147 BFGS: 140 16:36:02 -1754.049111 13.148644 BFGS: 141 16:36:03 -1755.952528 13.246453 BFGS: 142 16:36:03 -1757.846564 13.328935 BFGS: 143 16:36:04 -1759.732802 13.417741 BFGS: 144 16:36:04 -1761.609374 13.483475 BFGS: 145 16:36:05 -1763.477085 13.567256 BFGS: 146 16:36:06 -1765.333020 13.613124 BFGS: 147 16:36:06 -1767.177827 13.690191 BFGS: 148 16:36:06 -1769.009218 13.717128 BFGS: 149 16:36:07 -1770.827487 13.788983 BFGS: 150 16:36:08 -1772.630360 13.799316 BFGS: 151 16:36:08 -1774.419247 13.858882 BFGS: 152 16:36:09 -1776.192215 13.858738 BFGS: 153 16:36:10 -1777.951239 13.903884 BFGS: 154 16:36:10 -1779.693396 13.895630 BFGS: 155 16:36:10 -1781.420875 13.919458 BFGS: 156 16:36:11 -1783.132373 13.912675 BFGS: 157 16:36:12 -1784.830037 13.914396 BFGS: 158 16:36:12 -1786.513264 13.906275 BFGS: 159 16:36:13 -1788.183205 13.897870 BFGS: 160 16:36:14 -1789.840266 13.876958 BFGS: 161 16:36:15 -1791.484474 13.875681 BFGS: 162 16:36:15 -1793.116471 13.834139 BFGS: 163 16:36:16 -1794.737283 13.845842 BFGS: 164 16:36:17 -1796.347799 13.791629 BFGS: 165 16:36:17 -1797.949043 13.806370 BFGS: 166 16:36:18 -1799.541419 13.753528 BFGS: 167 16:36:18 -1801.125338 13.765538 BFGS: 168 16:36:19 -1802.700793 13.721787 BFGS: 169 16:36:19 -1804.268679 13.724219 BFGS: 170 16:36:20 -1805.829073 13.699639 BFGS: 171 16:36:21 -1807.382308 13.692457 BFGS: 172 16:36:21 -1808.929140 13.680938 BFGS: 173 16:36:22 -1810.468580 13.674454 BFGS: 174 16:36:22 -1812.001202 13.665703 BFGS: 175 16:36:22 -1813.526996 13.666126 BFGS: 176 16:36:23 -1815.046319 13.661354 BFGS: 177 16:36:23 -1816.558385 13.661812 BFGS: 178 16:36:24 -1818.063557 13.665763 BFGS: 179 16:36:25 -1819.561785 13.669239 BFGS: 180 16:36:25 -1821.052723 13.677476 BFGS: 181 16:36:26 -1822.535999 13.684492 BFGS: 182 16:36:27 -1824.010975 13.697529 BFGS: 183 16:36:28 -1825.477744 13.703946 BFGS: 184 16:36:29 -1826.935202 13.722647 BFGS: 185 16:36:29 -1828.383659 13.727736 BFGS: 186 16:36:30 -1829.822390 13.746442 BFGS: 187 16:36:31 -1831.250923 13.751561 BFGS: 188 16:36:32 -1832.669281 13.769430 BFGS: 189 16:36:32 -1834.076507 13.777879 BFGS: 190 16:36:33 -1835.473703 13.790729 BFGS: 191 16:36:34 -1836.859192 13.804103 BFGS: 192 16:36:34 -1838.233516 13.810050 BFGS: 193 16:36:35 -1839.595166 13.826035 BFGS: 194 16:36:35 -1840.945443 13.823397 BFGS: 195 16:36:35 -1842.283481 13.843685 BFGS: 196 16:36:35 -1843.610397 13.835625 BFGS: 197 16:36:35 -1844.923516 13.857005 BFGS: 198 16:36:35 -1846.225018 13.842063 BFGS: 199 16:36:35 -1847.512236 13.865209 BFGS: 200 16:36:35 -1848.788018 13.846915 BFGS: 201 16:36:35 -1850.049609 13.863343 BFGS: 202 16:36:36 -1851.300369 13.847326 BFGS: 203 16:36:36 -1852.537016 13.853478 BFGS: 204 16:36:36 -1853.762959 13.841476 BFGS: 205 16:36:37 -1854.975144 13.835166 BFGS: 206 16:36:37 -1856.175757 13.822825 BFGS: 207 16:36:38 -1857.363340 13.811977 BFGS: 208 16:36:38 -1858.540107 13.795772 BFGS: 209 16:36:38 -1859.704444 13.783920 BFGS: 210 16:36:39 -1860.857940 13.758710 BFGS: 211 16:36:39 -1861.999041 13.749975 BFGS: 212 16:36:40 -1863.129493 13.717559 BFGS: 213 16:36:41 -1864.247872 13.706384 BFGS: 214 16:36:41 -1865.354997 13.668719 BFGS: 215 16:36:42 -1866.450394 13.653763 BFGS: 216 16:36:42 -1867.534301 13.614739 BFGS: 217 16:36:43 -1868.605723 13.592443 BFGS: 218 16:36:43 -1869.665515 13.554380 BFGS: 219 16:36:44 -1870.712270 13.523227 BFGS: 220 16:36:44 -1871.746248 13.490752 BFGS: 221 16:36:45 -1872.766738 13.449549 BFGS: 222 16:36:45 -1873.773578 13.417558 BFGS: 223 16:36:46 -1874.766727 13.373299 BFGS: 224 16:36:46 -1875.745429 13.342855 BFGS: 225 16:36:47 -1876.709205 13.293138 BFGS: 226 16:36:48 -1877.657853 13.261029 BFGS: 227 16:36:49 -1878.591044 13.211481 BFGS: 228 16:36:50 -1879.509093 13.179430 BFGS: 229 16:36:50 -1880.411658 13.125078 BFGS: 230 16:36:50 -1881.298853 13.091080 BFGS: 231 16:36:51 -1882.170760 13.039739 BFGS: 232 16:36:51 -1883.027846 13.004691 BFGS: 233 16:36:52 -1883.870548 12.956258 BFGS: 234 16:36:52 -1884.699345 12.916458 BFGS: 235 16:36:53 -1885.514181 12.875562 BFGS: 236 16:36:53 -1886.315711 12.833728 BFGS: 237 16:36:54 -1887.103930 12.797462 BFGS: 238 16:36:55 -1887.880016 12.756812 BFGS: 239 16:36:55 -1888.644291 12.722891 BFGS: 240 16:36:56 -1889.397444 12.682094 BFGS: 241 16:36:57 -1890.139333 12.652851 BFGS: 242 16:36:57 -1890.870807 12.608787 BFGS: 243 16:36:57 -1891.592507 12.581513 BFGS: 244 16:36:58 -1892.304483 12.538944 BFGS: 245 16:36:59 -1893.007944 12.513810 BFGS: 246 16:36:59 -1893.701930 12.472578 BFGS: 247 16:37:00 -1894.387627 12.450294 BFGS: 248 16:37:01 -1895.064428 12.409771 BFGS: 249 16:37:01 -1895.733627 12.385700 BFGS: 250 16:37:02 -1896.394703 12.350178 BFGS: 251 16:37:02 -1897.048077 12.322859 BFGS: 252 16:37:03 -1897.694085 12.292567 BFGS: 253 16:37:04 -1898.332481 12.259969 BFGS: 254 16:37:04 -1898.964260 12.236444 BFGS: 255 16:37:05 -1899.588717 12.196650 BFGS: 256 16:37:05 -1900.206750 12.179134 BFGS: 257 16:37:06 -1900.817240 12.135549 BFGS: 258 16:37:06 -1901.421450 12.116375 BFGS: 259 16:37:07 -1902.018250 12.071326 BFGS: 260 16:37:07 -1902.608670 12.051908 BFGS: 261 16:37:08 -1903.191784 12.004153 BFGS: 262 16:37:08 -1903.768402 11.983770 BFGS: 263 16:37:08 -1904.337854 11.932579 BFGS: 264 16:37:08 -1904.900758 11.911107 BFGS: 265 16:37:09 -1905.456634 11.854999 BFGS: 266 16:37:09 -1906.005835 11.832592 BFGS: 267 16:37:09 -1906.547627 11.768867 BFGS: 268 16:37:09 -1907.082632 11.743716 BFGS: 269 16:37:09 -1907.610412 11.677386 BFGS: 270 16:37:09 -1908.131377 11.641406 BFGS: 271 16:37:09 -1908.644907 11.580830 BFGS: 272 16:37:10 -1909.151366 11.525782 BFGS: 273 16:37:10 -1909.650476 11.473109 BFGS: 274 16:37:10 -1910.142574 11.402538 BFGS: 275 16:37:10 -1910.627750 11.350529 BFGS: 276 16:37:10 -1911.105752 11.269852 BFGS: 277 16:37:10 -1911.576606 11.207783 BFGS: 278 16:37:10 -1912.040333 11.131477 BFGS: 279 16:37:10 -1912.497301 11.052004 BFGS: 280 16:37:10 -1912.947479 10.978922 BFGS: 281 16:37:11 -1913.391384 10.886077 BFGS: 282 16:37:11 -1913.828966 10.810117 BFGS: 283 16:37:11 -1914.260742 10.710111 BFGS: 284 16:37:12 -1914.686772 10.626372 BFGS: 285 16:37:12 -1915.107589 10.525179 BFGS: 286 16:37:13 -1915.523465 10.429604 BFGS: 287 16:37:14 -1915.934606 10.331126 BFGS: 288 16:37:14 -1916.341632 10.223304 BFGS: 289 16:37:15 -1916.744331 10.125062 BFGS: 290 16:37:15 -1917.143511 10.007824 BFGS: 291 16:37:16 -1917.539279 9.908312 BFGS: 292 16:37:17 -1917.932383 9.787787 BFGS: 293 16:37:17 -1918.322554 9.679963 BFGS: 294 16:37:18 -1918.710452 9.559433 BFGS: 295 16:37:18 -1919.096110 9.443167 BFGS: 296 16:37:19 -1919.480143 9.323706 BFGS: 297 16:37:19 -1919.862692 9.200882 BFGS: 298 16:37:20 -1920.243998 9.079653 BFGS: 299 16:37:20 -1920.624380 8.952884 BFGS: 300 16:37:21 -1921.004103 8.828087 BFGS: 301 16:37:22 -1921.383628 8.699289 BFGS: 302 16:37:22 -1921.762713 8.567956 BFGS: 303 16:37:22 -1922.141887 8.438686 BFGS: 304 16:37:23 -1922.521081 8.299517 BFGS: 305 16:37:23 -1922.900505 8.172904 BFGS: 306 16:37:24 -1923.279638 8.028145 BFGS: 307 16:37:24 -1923.659108 7.896754 BFGS: 308 16:37:25 -1924.038685 7.749656 BFGS: 309 16:37:25 -1924.418749 7.617984 BFGS: 310 16:37:26 -1924.798927 7.468120 BFGS: 311 16:37:26 -1925.179610 7.330620 BFGS: 312 16:37:27 -1925.560576 7.182137 BFGS: 313 16:37:28 -1925.941947 7.037826 BFGS: 314 16:37:28 -1926.323865 6.889667 BFGS: 315 16:37:28 -1926.706376 6.739559 BFGS: 316 16:37:29 -1927.089346 6.590215 BFGS: 317 16:37:29 -1927.472930 6.438016 BFGS: 318 16:37:30 -1927.857058 6.287704 BFGS: 319 16:37:30 -1928.242199 6.134227 BFGS: 320 16:37:30 -1928.627635 5.979018 BFGS: 321 16:37:30 -1929.013806 5.829684 BFGS: 322 16:37:31 -1929.400044 5.672816 BFGS: 323 16:37:31 -1929.787489 5.528037 BFGS: 324 16:37:31 -1930.175547 5.374684 BFGS: 325 16:37:32 -1930.564888 5.436054 BFGS: 326 16:37:32 -1930.955053 5.584083 BFGS: 327 16:37:32 -1931.346413 5.735185 BFGS: 328 16:37:33 -1931.739135 5.879363 BFGS: 329 16:37:33 -1932.133795 6.023200 BFGS: 330 16:37:33 -1932.530186 6.162012 BFGS: 331 16:37:33 -1932.928441 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0.750737 BFGS: 697 16:39:05 -1988.936635 0.738904 BFGS: 698 16:39:05 -1988.972098 0.730230 BFGS: 699 16:39:06 -1989.008101 0.712839 BFGS: 700 16:39:06 -1989.041199 0.697928 BFGS: 701 16:39:06 -1989.073942 0.674507 BFGS: 702 16:39:07 -1989.104450 0.654260 BFGS: 703 16:39:07 -1989.134396 0.627308 BFGS: 704 16:39:07 -1989.162391 0.601665 BFGS: 705 16:39:08 -1989.189470 0.572015 BFGS: 706 16:39:08 -1989.214553 0.542983 BFGS: 707 16:39:08 -1989.238721 0.509836 BFGS: 708 16:39:08 -1989.261205 0.478150 BFGS: 709 16:39:08 -1989.282417 0.442551 BFGS: 710 16:39:09 -1989.301891 0.407478 BFGS: 711 16:39:09 -1989.319932 0.369683 BFGS: 712 16:39:09 -1989.336234 0.332022 BFGS: 713 16:39:10 -1989.350963 0.292071 BFGS: 714 16:39:10 -1989.363849 0.251912 BFGS: 715 16:39:11 -1989.375137 0.208789 BFGS: 716 16:39:11 -1989.384331 0.167457 BFGS: 717 16:39:12 -1989.391843 0.120733 BFGS: 718 16:39:12 -1989.397136 0.079940 BFGS: 719 16:39:12 -1989.400591 0.057510 BFGS: 720 16:39:13 -1989.401749 0.035347 BFGS: 721 16:39:13 -1989.402166 0.030810 BFGS: 722 16:39:14 -1989.402692 0.023957 BFGS: 723 16:39:14 -1989.403338 0.011631 BFGS: 724 16:39:15 -1989.403357 0.007056 BFGS: 725 16:39:15 -1989.403369 0.004809 BFGS: 726 16:39:16 -1989.403374 0.001666 BFGS: 727 16:39:16 -1989.403374 0.001037 BFGS: 728 16:39:17 -1989.403374 0.000771 BFGS: 729 16:39:17 -1989.403375 0.000311 BFGS: 730 16:39:18 -1989.403375 0.000173 BFGS: 731 16:39:18 -1989.403375 0.000174 BFGS: 732 16:39:18 -1989.403375 0.000054 BFGS: 733 16:39:19 -1989.403375 0.000046 BFGS: 734 16:39:19 -1989.403375 0.000018 BFGS: 735 16:39:19 -1989.403375 0.000009 BFGS: 736 16:39:19 -1989.403375 0.000002 BFGS: 737 16:39:19 -1989.403375 0.000001 BFGS: 738 16:39:20 -1989.403375 0.000001 BFGS: 739 16:39:20 -1989.403375 0.000000 BFGS: 740 16:39:20 -1989.403375 0.000000 BFGS: 741 16:39:20 -1989.403375 0.000000 BFGS: 742 16:39:21 -1989.403375 0.000000 BFGS: 743 16:39:21 -1989.403375 0.000000 BFGS: 744 16:39:22 -1989.403375 0.000000 BFGS: 745 16:39:22 -1989.403375 0.000000 Minimization converged after 745 steps. Maximum force component: 8.397348792680437e-09 eV/Angstrom Maximum stress component: 1.60062906912233e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 9.59458704e-17] [4.96437555e-01 7.62738681e-33 3.49617496e-01] [5.03562445e-01 0.00000000e+00 6.50382504e-01] [9.96437555e-01 5.00000000e-01 3.49617496e-01] [3.56244475e-03 5.00000000e-01 6.50382504e-01] [8.39694461e-01 0.00000000e+00 1.19548870e-01] [1.60305539e-01 2.24334906e-32 8.80451130e-01] [3.39694461e-01 5.00000000e-01 1.19548870e-01] [6.60305539e-01 5.00000000e-01 8.80451130e-01] [1.70023394e-01 0.00000000e+00 2.29934587e-01] [8.29976606e-01 0.00000000e+00 7.70065413e-01] [6.70023394e-01 5.00000000e-01 2.29934587e-01] [3.29976606e-01 5.00000000e-01 7.70065413e-01] [7.51316566e-01 0.00000000e+00 8.28918251e-01] [2.48683434e-01 2.91635378e-33 1.71081749e-01] [2.51316566e-01 5.00000000e-01 8.28918251e-01] [7.48683434e-01 5.00000000e-01 1.71081749e-01] [5.31040644e-01 2.56022212e-32 9.54567134e-01] [4.68959356e-01 0.00000000e+00 4.54328655e-02] [3.10406444e-02 5.00000000e-01 9.54567134e-01] [9.68959356e-01 5.00000000e-01 4.54328655e-02] [1.45515593e-01 0.00000000e+00 5.19959710e-01] [8.54484407e-01 0.00000000e+00 4.80040290e-01] [6.45515593e-01 5.00000000e-01 5.19959710e-01] [3.54484407e-01 5.00000000e-01 4.80040290e-01] [2.75300812e-01 0.00000000e+00 7.33762721e-01] [7.24699188e-01 0.00000000e+00 2.66237279e-01] [7.75300812e-01 5.00000000e-01 7.33762721e-01] [2.24699188e-01 5.00000000e-01 2.66237279e-01] [3.35279750e-01 0.00000000e+00 6.03897997e-01] [6.64720250e-01 0.00000000e+00 3.96102003e-01] [8.35279750e-01 5.00000000e-01 6.03897997e-01] [1.64720250e-01 5.00000000e-01 3.96102003e-01] [3.93573758e-01 6.71205989e-01 2.70034160e-01] [6.06426242e-01 6.71205989e-01 7.29965840e-01] [8.93573758e-01 1.71205989e-01 2.70034160e-01] [1.06426242e-01 1.71205989e-01 7.29965840e-01] [6.06426242e-01 3.28794011e-01 7.29965840e-01] [3.93573758e-01 3.28794011e-01 2.70034160e-01] [1.06426242e-01 8.28794011e-01 7.29965840e-01] [8.93573758e-01 8.28794011e-01 2.70034160e-01] [6.42181996e-01 7.33517894e-01 4.40676524e-01] [3.57818004e-01 7.33517894e-01 5.59323476e-01] [1.42181996e-01 2.33517894e-01 4.40676524e-01] [8.57818004e-01 2.33517894e-01 5.59323476e-01] [3.57818004e-01 2.66482106e-01 5.59323476e-01] [6.42181996e-01 2.66482106e-01 4.40676524e-01] [8.57818004e-01 7.66482106e-01 5.59323476e-01] [1.42181996e-01 7.66482106e-01 4.40676524e-01] [8.80290973e-01 6.71054325e-01 7.38608753e-01] [1.19709027e-01 6.71054325e-01 2.61391247e-01] [3.80290973e-01 1.71054325e-01 7.38608753e-01] [6.19709027e-01 1.71054325e-01 2.61391247e-01] [1.19709027e-01 3.28945675e-01 2.61391247e-01] [8.80290973e-01 3.28945675e-01 7.38608753e-01] [6.19709027e-01 8.28945675e-01 2.61391247e-01] [3.80290973e-01 8.28945675e-01 7.38608753e-01] [8.59027908e-01 7.17131372e-01 8.79478599e-01] [1.40972092e-01 7.17131372e-01 1.20521401e-01] [3.59027908e-01 2.17131372e-01 8.79478599e-01] [6.40972092e-01 2.17131372e-01 1.20521401e-01] [1.40972092e-01 2.82868628e-01 1.20521401e-01] [8.59027908e-01 2.82868628e-01 8.79478599e-01] [6.40972092e-01 7.82868628e-01 1.20521401e-01] [3.59027908e-01 7.82868628e-01 8.79478599e-01] [4.38807589e-01 8.26150241e-01 2.00938708e-01] [5.61192411e-01 8.26150241e-01 7.99061292e-01] [9.38807589e-01 3.26150241e-01 2.00938708e-01] [6.11924113e-02 3.26150241e-01 7.99061292e-01] [5.61192411e-01 1.73849759e-01 7.99061292e-01] [4.38807589e-01 1.73849759e-01 2.00938708e-01] [6.11924113e-02 6.73849759e-01 7.99061292e-01] [9.38807589e-01 6.73849759e-01 2.00938708e-01] [1.10638151e-01 3.31649150e-01 6.33345454e-01] [8.89361849e-01 3.31649150e-01 3.66654546e-01] [6.10638151e-01 8.31649150e-01 6.33345454e-01] [3.89361849e-01 8.31649150e-01 3.66654546e-01] [8.89361849e-01 6.68350850e-01 3.66654546e-01] [1.10638151e-01 6.68350850e-01 6.33345454e-01] [3.89361849e-01 1.68350850e-01 3.66654546e-01] [6.10638151e-01 1.68350850e-01 6.33345454e-01] [6.44501359e-01 8.26538225e-01 5.51311595e-01] [3.55498641e-01 8.26538225e-01 4.48688405e-01] [1.44501359e-01 3.26538225e-01 5.51311595e-01] [8.55498641e-01 3.26538225e-01 4.48688405e-01] [3.55498641e-01 1.73461775e-01 4.48688405e-01] [6.44501359e-01 1.73461775e-01 5.51311595e-01] [8.55498641e-01 6.73461775e-01 4.48688405e-01] [1.44501359e-01 6.73461775e-01 5.51311595e-01] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.31764932e-01 0.00000000e+00 3.31333984e-01] [8.68235068e-01 0.00000000e+00 6.68666016e-01] [6.31764932e-01 5.00000000e-01 3.31333984e-01] [3.68235068e-01 5.00000000e-01 6.68666016e-01] [1.52296953e-01 7.90383293e-01 9.92454359e-01] [8.47703047e-01 7.90383293e-01 7.54564085e-03] [6.52296953e-01 2.90383293e-01 9.92454359e-01] [3.47703047e-01 2.90383293e-01 7.54564085e-03] [8.47703047e-01 2.09616707e-01 7.54564085e-03] [1.52296953e-01 2.09616707e-01 9.92454359e-01] [3.47703047e-01 7.09616707e-01 7.54564085e-03] [6.52296953e-01 7.09616707e-01 9.92454359e-01]] cellpar = Cell([[19.250207097780383, -5.910221010429307e-17, -1.4733495440592168], [-3.0302646329603546e-17, 6.868052688818228, -1.9102427677546014e-17], [-17.317351890414248, 2.534445404632671e-17, 10.58249310648969]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.96371180e-09 -7.46333868e-29 -2.13136168e-09] [-1.96371180e-09 7.46333868e-29 2.13136168e-09] [ 1.96371180e-09 -7.46333868e-29 -2.13136168e-09] [-1.96371180e-09 7.46333868e-29 2.13136168e-09] [-2.62128336e-09 1.33384037e-27 2.43444023e-09] [ 2.62128336e-09 -1.33384037e-27 -2.43444023e-09] [-2.62128336e-09 1.33384037e-27 2.43444023e-09] [ 2.62128336e-09 -1.33384037e-27 -2.43444023e-09] [-8.39734879e-09 2.58730740e-26 6.12284915e-10] [ 8.39734879e-09 -2.58730740e-26 -6.12284915e-10] [-8.39734879e-09 2.58730740e-26 6.12284915e-10] [ 8.39734879e-09 -2.58730740e-26 -6.12284915e-10] [-2.65807247e-09 2.07682897e-26 -3.99114972e-09] [ 2.65807247e-09 -2.07682897e-26 3.99114972e-09] [-2.65807247e-09 2.07682897e-26 -3.99114972e-09] [ 2.65807247e-09 -2.07682897e-26 3.99114972e-09] [ 3.71217036e-09 -1.82322828e-26 1.98998200e-09] [-3.71217036e-09 1.82322828e-26 -1.98998200e-09] [ 3.71217036e-09 -1.82322828e-26 1.98998200e-09] [-3.71217036e-09 1.82322828e-26 -1.98998200e-09] [-1.36255600e-09 1.38045678e-26 -3.09676955e-09] [ 1.36255600e-09 -1.38045678e-26 3.09676955e-09] [-1.36255600e-09 1.38045678e-26 -3.09676955e-09] [ 1.36255600e-09 -1.38045678e-26 3.09676955e-09] [ 4.62080385e-09 -1.80722284e-26 9.38132632e-10] [-4.62080385e-09 1.80749374e-26 -9.38132632e-10] [ 4.62080385e-09 -1.80695195e-26 9.38132632e-10] [-4.62080385e-09 1.80803553e-26 -9.38132632e-10] [ 1.21856149e-10 7.12570082e-27 -2.50457374e-09] [-1.21856149e-10 -7.12570082e-27 2.50457374e-09] [ 1.21856149e-10 7.12570082e-27 -2.50457374e-09] [-1.21856149e-10 -7.12570082e-27 2.50457374e-09] [-2.32430096e-10 3.88100462e-09 -1.79662488e-09] [ 2.32430096e-10 3.88100462e-09 1.79662488e-09] [-2.32430096e-10 3.88100462e-09 -1.79662488e-09] [ 2.32430096e-10 3.88100462e-09 1.79662488e-09] [ 2.32430096e-10 -3.88100462e-09 1.79662488e-09] [-2.32430096e-10 -3.88100462e-09 -1.79662488e-09] [ 2.32430096e-10 -3.88100462e-09 1.79662488e-09] [-2.32430096e-10 -3.88100462e-09 -1.79662488e-09] [ 7.11383977e-10 -7.00512872e-10 -5.88818446e-10] [-7.11383977e-10 -7.00512872e-10 5.88818446e-10] [ 7.11383977e-10 -7.00512872e-10 -5.88818446e-10] [-7.11383977e-10 -7.00512872e-10 5.88818446e-10] [-7.11383977e-10 7.00512872e-10 5.88818446e-10] [ 7.11383977e-10 7.00512872e-10 -5.88818446e-10] [-7.11383977e-10 7.00512872e-10 5.88818446e-10] [ 7.11383977e-10 7.00512872e-10 -5.88818446e-10] [ 1.46630090e-09 -1.62556458e-09 1.98663624e-09] [-1.46630090e-09 -1.62556458e-09 -1.98663624e-09] [ 1.46630090e-09 -1.62556458e-09 1.98663624e-09] [-1.46630090e-09 -1.62556458e-09 -1.98663624e-09] [-1.46630090e-09 1.62556458e-09 -1.98663624e-09] [ 1.46630090e-09 1.62556458e-09 1.98663624e-09] [-1.46630090e-09 1.62556458e-09 -1.98663624e-09] [ 1.46630090e-09 1.62556458e-09 1.98663624e-09] [ 1.57378866e-09 4.62740374e-10 -1.80809239e-09] [-1.57378866e-09 4.62740374e-10 1.80809239e-09] [ 1.57378866e-09 4.62740374e-10 -1.80809239e-09] [-1.57378866e-09 4.62740374e-10 1.80809239e-09] [-1.57378866e-09 -4.62740374e-10 1.80809239e-09] [ 1.57378866e-09 -4.62740374e-10 -1.80809239e-09] [-1.57378866e-09 -4.62740374e-10 1.80809239e-09] [ 1.57378866e-09 -4.62740374e-10 -1.80809239e-09] [-1.80218650e-09 -4.62811866e-09 2.73142809e-10] [ 1.80218650e-09 -4.62811866e-09 -2.73142809e-10] [-1.80218650e-09 -4.62811866e-09 2.73142809e-10] [ 1.80218650e-09 -4.62811866e-09 -2.73142809e-10] [ 1.80218650e-09 4.62811866e-09 -2.73142809e-10] [-1.80218650e-09 4.62811866e-09 2.73142809e-10] [ 1.80218650e-09 4.62811866e-09 -2.73142809e-10] [-1.80218650e-09 4.62811866e-09 2.73142809e-10] [ 4.17366798e-10 1.94818656e-09 3.86245812e-09] [-4.17366798e-10 1.94818656e-09 -3.86245812e-09] [ 4.17366798e-10 1.94818656e-09 3.86245812e-09] [-4.17366798e-10 1.94818656e-09 -3.86245812e-09] [-4.17366798e-10 -1.94818656e-09 -3.86245812e-09] [ 4.17366798e-10 -1.94818656e-09 3.86245812e-09] [-4.17366798e-10 -1.94818656e-09 -3.86245812e-09] [ 4.17366798e-10 -1.94818656e-09 3.86245812e-09] [ 2.30395963e-09 -1.33691197e-09 9.45226780e-10] [-2.30395963e-09 -1.33691197e-09 -9.45226780e-10] [ 2.30395963e-09 -1.33691197e-09 9.45226780e-10] [-2.30395963e-09 -1.33691197e-09 -9.45226780e-10] [-2.30395963e-09 1.33691197e-09 -9.45226780e-10] [ 2.30395963e-09 1.33691197e-09 9.45226780e-10] [-2.30395963e-09 1.33691197e-09 -9.45226780e-10] [ 2.30395963e-09 1.33691197e-09 9.45226780e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.43924687e-09 -1.86574385e-26 1.33309066e-09] [-4.43924687e-09 1.86574385e-26 -1.33309066e-09] [ 4.43924687e-09 -1.86574385e-26 1.33309066e-09] [-4.43924687e-09 1.86574385e-26 -1.33309066e-09] [ 2.39594935e-09 -2.61510360e-09 4.40074165e-09] [-2.39594935e-09 -2.61510360e-09 -4.40074165e-09] [ 2.39594935e-09 -2.61510360e-09 4.40074165e-09] [-2.39594935e-09 -2.61510360e-09 -4.40074165e-09] [-2.39594935e-09 2.61510360e-09 -4.40074165e-09] [ 2.39594935e-09 2.61510360e-09 4.40074165e-09] [-2.39594935e-09 2.61510360e-09 -4.40074165e-09] [ 2.39594935e-09 2.61510360e-09 4.40074165e-09]] stress = [ 4.30152485e-11 -1.39122459e-10 -1.57320317e-10 -4.95568887e-28 -1.60062907e-10 4.03551227e-28] energy per atom = -19.12887860151147 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0