element(s): ['Al', 'Pd'] AFLOW prototype label: A21B8_tI116_88_a5f_2f Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', '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: ['13.056', '0.82190564', '0.55379767', '0.16116529', '0.77421478', '0.24800641', '0.16353389', '0.8238514', '0.21751927', '0.96051632', '0.89986825', '0.21785777', '0.74084987', '0.89505806', '0.093977104', '0.82270595', '0.10084767', '0.093215685', '0.11912843', '0.96991543', '0.60022847', '0.96380826', '0.16804651'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.55379767 0.41116529 0.89921478] [0.24800641 0.41353389 0.9488514 ] [0.21751927 0.21051632 0.02486825] [0.21785777 0.99084987 0.02005806] [0.5939771 0.57270595 0.72584767] [0.09321569 0.36912843 0.09491543] [0.10022847 0.71380826 0.79304651]] spacegroup = 88 cell = [[13.056, 0, 0], [0, 13.056, 0], [0, 0, 10.7308]] ========================================= Step Time Energy fmax BFGS: 0 16:05:09 -1394.628480 14.035007 BFGS: 1 16:05:10 -1399.965606 14.097149 BFGS: 2 16:05:12 -1404.208910 14.120671 BFGS: 3 16:05:14 -1408.144960 14.135776 BFGS: 4 16:05:15 -1411.940682 14.147191 BFGS: 5 16:05:17 -1415.657143 14.154543 BFGS: 6 16:05:19 -1419.313134 14.161145 BFGS: 7 16:05:21 -1422.911925 14.163857 BFGS: 8 16:05:22 -1426.450953 14.160137 BFGS: 9 16:05:24 -1429.922591 14.149879 BFGS: 10 16:05:26 -1433.315767 14.137176 BFGS: 11 16:05:27 -1436.624638 14.124681 BFGS: 12 16:05:29 -1439.848458 14.110842 BFGS: 13 16:05:30 -1442.990591 14.096120 BFGS: 14 16:05:32 -1446.055809 14.081043 BFGS: 15 16:05:33 -1449.049357 14.066357 BFGS: 16 16:05:35 -1451.978716 14.051937 BFGS: 17 16:05:36 -1454.848731 14.038356 BFGS: 18 16:05:38 -1457.666062 14.027868 BFGS: 19 16:05:39 -1460.437638 14.016688 BFGS: 20 16:05:41 -1463.168056 14.006211 BFGS: 21 16:05:42 -1465.861611 13.997477 BFGS: 22 16:05:43 -1468.523722 13.989730 BFGS: 23 16:05:44 -1471.157870 13.982108 BFGS: 24 16:05:46 -1473.767154 13.975351 BFGS: 25 16:05:47 -1476.354448 13.972383 BFGS: 26 16:05:48 -1478.922441 13.968787 BFGS: 27 16:05:50 -1481.474633 13.966456 BFGS: 28 16:05:51 -1484.011104 13.962200 BFGS: 29 16:05:52 -1486.534855 13.959560 BFGS: 30 16:05:54 -1489.045924 13.956029 BFGS: 31 16:05:55 -1491.546026 13.952859 BFGS: 32 16:05:56 -1494.035551 13.949923 BFGS: 33 16:05:58 -1496.514983 13.949257 BFGS: 34 16:05:59 -1498.983587 13.949389 BFGS: 35 16:06:00 -1501.441933 13.947065 BFGS: 36 16:06:01 -1503.889910 13.945690 BFGS: 37 16:06:03 -1506.326817 13.943297 BFGS: 38 16:06:04 -1508.752042 13.940353 BFGS: 39 16:06:05 -1511.165225 13.937834 BFGS: 40 16:06:06 -1513.564823 13.937198 BFGS: 41 16:06:08 -1515.949047 13.934047 BFGS: 42 16:06:09 -1518.318185 13.930752 BFGS: 43 16:06:10 -1520.670260 13.928475 BFGS: 44 16:06:12 -1523.004442 13.924438 BFGS: 45 16:06:13 -1525.319136 13.920926 BFGS: 46 16:06:14 -1527.613025 13.917452 BFGS: 47 16:06:16 -1529.884706 13.912094 BFGS: 48 16:06:17 -1532.133659 13.906068 BFGS: 49 16:06:18 -1534.358996 13.899402 BFGS: 50 16:06:19 -1536.560234 13.893252 BFGS: 51 16:06:21 -1538.736708 13.884875 BFGS: 52 16:06:22 -1540.888465 13.876384 BFGS: 53 16:06:23 -1543.016081 13.868404 BFGS: 54 16:06:25 -1545.118125 13.859027 BFGS: 55 16:06:27 -1547.194679 13.848607 BFGS: 56 16:06:28 -1549.245996 13.836706 BFGS: 57 16:06:29 -1551.272804 13.824125 BFGS: 58 16:06:30 -1553.275935 13.810997 BFGS: 59 16:06:32 -1555.256157 13.797427 BFGS: 60 16:06:33 -1557.214417 13.784965 BFGS: 61 16:06:34 -1559.150251 13.770173 BFGS: 62 16:06:36 -1561.065309 13.754076 BFGS: 63 16:06:37 -1562.959914 13.738757 BFGS: 64 16:06:39 -1564.834253 13.721476 BFGS: 65 16:06:40 -1566.690439 13.704029 BFGS: 66 16:06:41 -1568.528627 13.686837 BFGS: 67 16:06:42 -1570.349904 13.669024 BFGS: 68 16:06:44 -1572.154933 13.650360 BFGS: 69 16:06:45 -1573.944343 13.630087 BFGS: 70 16:06:46 -1575.718609 13.609578 BFGS: 71 16:06:47 -1577.478667 13.588306 BFGS: 72 16:06:48 -1579.224746 13.566628 BFGS: 73 16:06:50 -1580.957435 13.544530 BFGS: 74 16:06:51 -1582.677844 13.523286 BFGS: 75 16:06:52 -1584.386707 13.501313 BFGS: 76 16:06:53 -1586.083723 13.479657 BFGS: 77 16:06:54 -1587.769587 13.456003 BFGS: 78 16:06:56 -1589.444923 13.431845 BFGS: 79 16:06:57 -1591.109934 13.407343 BFGS: 80 16:06:58 -1592.765249 13.382475 BFGS: 81 16:06:59 -1594.411074 13.357911 BFGS: 82 16:07:01 -1596.048238 13.332473 BFGS: 83 16:07:02 -1597.676457 13.306809 BFGS: 84 16:07:03 -1599.296633 13.280684 BFGS: 85 16:07:04 -1600.908893 13.254705 BFGS: 86 16:07:06 -1602.513288 13.230237 BFGS: 87 16:07:07 -1604.109346 13.203117 BFGS: 88 16:07:08 -1605.697994 13.175974 BFGS: 89 16:07:10 -1607.279753 13.150759 BFGS: 90 16:07:11 -1608.854357 13.124662 BFGS: 91 16:07:13 -1610.421941 13.096444 BFGS: 92 16:07:14 -1611.983020 13.067910 BFGS: 93 16:07:16 -1613.537796 13.039176 BFGS: 94 16:07:17 -1615.086406 13.010143 BFGS: 95 16:07:18 -1616.629039 12.981118 BFGS: 96 16:07:20 -1618.166120 12.951550 BFGS: 97 16:07:21 -1619.697551 12.922266 BFGS: 98 16:07:22 -1621.223374 12.892541 BFGS: 99 16:07:24 -1622.743856 12.862275 BFGS: 100 16:07:25 -1624.259012 12.831615 BFGS: 101 16:07:26 -1625.768968 12.800906 BFGS: 102 16:07:28 -1627.274218 12.769626 BFGS: 103 16:07:29 -1628.774720 12.739339 BFGS: 104 16:07:31 -1630.270337 12.707658 BFGS: 105 16:07:32 -1631.761125 12.675839 BFGS: 106 16:07:33 -1633.247178 12.644630 BFGS: 107 16:07:35 -1634.728505 12.612316 BFGS: 108 16:07:36 -1636.205190 12.580779 BFGS: 109 16:07:37 -1637.677177 12.548212 BFGS: 110 16:07:39 -1639.144608 12.516915 BFGS: 111 16:07:40 -1640.607485 12.484016 BFGS: 112 16:07:41 -1642.065583 12.450452 BFGS: 113 16:07:43 -1643.519208 12.417689 BFGS: 114 16:07:44 -1644.968197 12.384612 BFGS: 115 16:07:45 -1646.412398 12.350309 BFGS: 116 16:07:47 -1647.851958 12.315654 BFGS: 117 16:07:48 -1649.286798 12.280844 BFGS: 118 16:07:49 -1650.716879 12.245600 BFGS: 119 16:07:51 -1652.142190 12.211676 BFGS: 120 16:07:52 -1653.562763 12.176876 BFGS: 121 16:07:53 -1654.978663 12.141683 BFGS: 122 16:07:55 -1656.389515 12.104997 BFGS: 123 16:07:56 -1657.795390 12.068691 BFGS: 124 16:07:57 -1659.195999 12.031362 BFGS: 125 16:07:59 -1660.591519 11.996801 BFGS: 126 16:08:00 -1661.981556 11.959372 BFGS: 127 16:08:01 -1663.366682 11.922889 BFGS: 128 16:08:02 -1664.745936 11.884164 BFGS: 129 16:08:04 -1666.119530 11.846644 BFGS: 130 16:08:05 -1667.487020 11.807341 BFGS: 131 16:08:07 -1668.848893 11.769205 BFGS: 132 16:08:08 -1670.204739 11.728796 BFGS: 133 16:08:09 -1671.554633 11.691242 BFGS: 134 16:08:11 -1672.898407 11.650457 BFGS: 135 16:08:12 -1674.235699 11.612800 BFGS: 136 16:08:13 -1675.565847 11.572609 BFGS: 137 16:08:15 -1676.888868 11.534676 BFGS: 138 16:08:16 -1678.204362 11.494402 BFGS: 139 16:08:17 -1679.512779 11.453378 BFGS: 140 16:08:19 -1680.813852 11.411507 BFGS: 141 16:08:20 -1682.107442 11.369617 BFGS: 142 16:08:21 -1683.393209 11.327330 BFGS: 143 16:08:23 -1684.671017 11.286988 BFGS: 144 16:08:24 -1685.940161 11.244034 BFGS: 145 16:08:26 -1687.200913 11.202944 BFGS: 146 16:08:27 -1688.452997 11.159164 BFGS: 147 16:08:29 -1689.696337 11.116528 BFGS: 148 16:08:30 -1690.930937 11.074475 BFGS: 149 16:08:31 -1692.155955 11.031206 BFGS: 150 16:08:33 -1693.372122 10.986553 BFGS: 151 16:08:34 -1694.579441 10.946082 BFGS: 152 16:08:36 -1695.777423 10.900575 BFGS: 153 16:08:37 -1696.965887 10.854934 BFGS: 154 16:08:38 -1698.145123 10.809000 BFGS: 155 16:08:40 -1699.314981 10.763607 BFGS: 156 16:08:41 -1700.475609 10.717610 BFGS: 157 16:08:42 -1701.626520 10.670556 BFGS: 158 16:08:44 -1702.767728 10.624675 BFGS: 159 16:08:46 -1703.898995 10.578697 BFGS: 160 16:08:47 -1705.020474 10.533367 BFGS: 161 16:08:48 -1706.131682 10.485362 BFGS: 162 16:08:49 -1707.232954 10.437506 BFGS: 163 16:08:50 -1708.324135 10.389264 BFGS: 164 16:08:52 -1709.405415 10.341034 BFGS: 165 16:08:53 -1710.476530 10.292813 BFGS: 166 16:08:55 -1711.537505 10.244146 BFGS: 167 16:08:56 -1712.588322 10.194469 BFGS: 168 16:08:57 -1713.629105 10.145400 BFGS: 169 16:08:59 -1714.660028 10.096612 BFGS: 170 16:09:01 -1715.681172 10.047238 BFGS: 171 16:09:02 -1716.692146 9.996643 BFGS: 172 16:09:04 -1717.693095 9.946769 BFGS: 173 16:09:05 -1718.684035 9.897928 BFGS: 174 16:09:07 -1719.665086 9.849726 BFGS: 175 16:09:08 -1720.635975 9.797936 BFGS: 176 16:09:09 -1721.597041 9.747618 BFGS: 177 16:09:10 -1722.548241 9.695242 BFGS: 178 16:09:12 -1723.489804 9.645203 BFGS: 179 16:09:13 -1724.421974 9.594748 BFGS: 180 16:09:15 -1725.344402 9.543764 BFGS: 181 16:09:16 -1726.257243 9.492974 BFGS: 182 16:09:17 -1727.160626 9.442196 BFGS: 183 16:09:18 -1728.054545 9.389178 BFGS: 184 16:09:20 -1728.939074 9.338714 BFGS: 185 16:09:21 -1729.814322 9.286814 BFGS: 186 16:09:22 -1730.680212 9.233985 BFGS: 187 16:09:24 -1731.537059 9.182788 BFGS: 188 16:09:26 -1732.384522 9.129166 BFGS: 189 16:09:27 -1733.223090 9.076790 BFGS: 190 16:09:28 -1734.052634 9.023440 BFGS: 191 16:09:30 -1734.873531 8.970512 BFGS: 192 16:09:31 -1735.685483 8.915834 BFGS: 193 16:09:33 -1736.488871 8.863450 BFGS: 194 16:09:34 -1737.283338 8.808515 BFGS: 195 16:09:36 -1738.069463 8.758904 BFGS: 196 16:09:37 -1738.846845 8.703524 BFGS: 197 16:09:39 -1739.615987 8.651050 BFGS: 198 16:09:40 -1740.376898 8.595951 BFGS: 199 16:09:42 -1741.129628 8.543109 BFGS: 200 16:09:43 -1741.874107 8.487735 BFGS: 201 16:09:44 -1742.610541 8.435123 BFGS: 202 16:09:46 -1743.338883 8.381331 BFGS: 203 16:09:47 -1744.059375 8.326900 BFGS: 204 16:09:49 -1744.771930 8.271669 BFGS: 205 16:09:50 -1745.476734 8.217006 BFGS: 206 16:09:51 -1746.173766 8.161369 BFGS: 207 16:09:53 -1746.863239 8.109114 BFGS: 208 16:09:54 -1747.544964 8.053448 BFGS: 209 16:09:55 -1748.219134 7.998333 BFGS: 210 16:09:57 -1748.885910 7.942804 BFGS: 211 16:09:58 -1749.545244 7.887371 BFGS: 212 16:09:59 -1750.197385 7.833697 BFGS: 213 16:10:00 -1750.842078 7.777888 BFGS: 214 16:10:02 -1751.479786 7.722916 BFGS: 215 16:10:03 -1752.110482 7.667102 BFGS: 216 16:10:04 -1752.734268 7.611969 BFGS: 217 16:10:06 -1753.351044 7.555930 BFGS: 218 16:10:07 -1753.961086 7.500934 BFGS: 219 16:10:08 -1754.564275 7.444788 BFGS: 220 16:10:10 -1755.160892 7.390046 BFGS: 221 16:10:11 -1755.751029 7.334084 BFGS: 222 16:10:13 -1756.334708 7.279644 BFGS: 223 16:10:14 -1756.911918 7.223624 BFGS: 224 16:10:16 -1757.482805 7.168989 BFGS: 225 16:10:18 -1758.047343 7.112987 BFGS: 226 16:10:19 -1758.605780 7.059911 BFGS: 227 16:10:21 -1759.157974 7.004110 BFGS: 228 16:10:22 -1759.704274 6.949853 BFGS: 229 16:10:24 -1760.244550 6.894252 BFGS: 230 16:10:25 -1760.779058 6.840972 BFGS: 231 16:10:26 -1761.307815 6.787989 BFGS: 232 16:10:27 -1761.831207 6.736988 BFGS: 233 16:10:28 -1762.348928 6.682005 BFGS: 234 16:10:29 -1762.861176 6.628835 BFGS: 235 16:10:30 -1763.367968 6.574426 BFGS: 236 16:10:31 -1763.869455 6.521218 BFGS: 237 16:10:33 -1764.365745 6.467224 BFGS: 238 16:10:34 -1764.856885 6.414549 BFGS: 239 16:10:35 -1765.342998 6.361070 BFGS: 240 16:10:36 -1765.824093 6.308191 BFGS: 241 16:10:37 -1766.300276 6.256559 BFGS: 242 16:10:38 -1766.771778 6.205711 BFGS: 243 16:10:39 -1767.238489 6.153339 BFGS: 244 16:10:41 -1767.700719 6.105027 BFGS: 245 16:10:42 -1768.158424 6.055975 BFGS: 246 16:10:43 -1768.611609 6.004776 BFGS: 247 16:10:44 -1769.060596 5.954393 BFGS: 248 16:10:46 -1769.505290 5.902996 BFGS: 249 16:10:47 -1769.945874 5.853448 BFGS: 250 16:10:48 -1770.382354 5.802592 BFGS: 251 16:10:49 -1770.814974 5.754836 BFGS: 252 16:10:50 -1771.243704 5.706225 BFGS: 253 16:10:52 -1771.668671 5.658138 BFGS: 254 16:10:53 -1772.089922 5.608939 BFGS: 255 16:10:54 -1772.507719 5.562216 BFGS: 256 16:10:55 -1772.921967 5.514076 BFGS: 257 16:10:56 -1773.332914 5.467367 BFGS: 258 16:10:57 -1773.740554 5.420212 BFGS: 259 16:10:58 -1774.145122 5.374197 BFGS: 260 16:11:00 -1774.546621 5.328983 BFGS: 261 16:11:01 -1774.945243 5.283935 BFGS: 262 16:11:02 -1775.340975 5.239027 BFGS: 263 16:11:03 -1775.734057 5.195681 BFGS: 264 16:11:04 -1776.124534 5.151946 BFGS: 265 16:11:05 -1776.512574 5.110496 BFGS: 266 16:11:06 -1776.898231 5.068671 BFGS: 267 16:11:07 -1777.281681 5.027223 BFGS: 268 16:11:08 -1777.663059 4.987744 BFGS: 269 16:11:09 -1778.042390 4.948047 BFGS: 270 16:11:10 -1778.419748 4.908118 BFGS: 271 16:11:11 -1778.795146 4.868153 BFGS: 272 16:11:12 -1779.168829 4.829745 BFGS: 273 16:11:13 -1779.540937 4.793943 BFGS: 274 16:11:14 -1779.911433 4.756845 BFGS: 275 16:11:15 -1780.280320 4.719124 BFGS: 276 16:11:16 -1780.647768 4.683058 BFGS: 277 16:11:18 -1781.013829 4.647340 BFGS: 278 16:11:19 -1781.378711 4.613596 BFGS: 279 16:11:20 -1781.742544 4.578384 BFGS: 280 16:11:21 -1782.105295 4.544582 BFGS: 281 16:11:22 -1782.467049 4.511861 BFGS: 282 16:11:23 -1782.827917 4.479166 BFGS: 283 16:11:24 -1783.187934 4.446688 BFGS: 284 16:11:25 -1783.547184 4.415176 BFGS: 285 16:11:26 -1783.905732 4.383976 BFGS: 286 16:11:27 -1784.263651 4.353624 BFGS: 287 16:11:28 -1784.621007 4.323348 BFGS: 288 16:11:29 -1784.977940 4.294107 BFGS: 289 16:11:30 -1785.334421 4.265350 BFGS: 290 16:11:31 -1785.690525 4.238286 BFGS: 291 16:11:32 -1786.046235 4.210627 BFGS: 292 16:11:33 -1786.401703 4.185957 BFGS: 293 16:11:34 -1786.757088 4.161047 BFGS: 294 16:11:35 -1787.112335 4.135428 BFGS: 295 16:11:36 -1787.467353 4.109499 BFGS: 296 16:11:37 -1787.822317 4.084748 BFGS: 297 16:11:38 -1788.177245 4.061467 BFGS: 298 16:11:39 -1788.532065 4.037007 BFGS: 299 16:11:40 -1788.886924 4.012671 BFGS: 300 16:11:41 -1789.241780 3.989177 BFGS: 301 16:11:42 -1789.596620 3.965604 BFGS: 302 16:11:43 -1789.951404 3.942673 BFGS: 303 16:11:44 -1790.306156 3.922323 BFGS: 304 16:11:45 -1790.661310 3.900187 BFGS: 305 16:11:46 -1791.016387 3.878664 BFGS: 306 16:11:47 -1791.371399 3.857669 BFGS: 307 16:11:48 -1791.726318 3.835498 BFGS: 308 16:11:49 -1792.081174 3.814039 BFGS: 309 16:11:50 -1792.435877 3.792379 BFGS: 310 16:11:51 -1792.790444 3.771001 BFGS: 311 16:11:52 -1793.144830 3.749634 BFGS: 312 16:11:54 -1793.499023 3.728301 BFGS: 313 16:11:54 -1793.853034 3.706665 BFGS: 314 16:11:55 -1794.206823 3.684566 BFGS: 315 16:11:56 -1794.560469 3.666018 BFGS: 316 16:11:57 -1794.914075 3.645631 BFGS: 317 16:11:58 -1795.267444 3.623668 BFGS: 318 16:11:59 -1795.620399 3.601762 BFGS: 319 16:12:00 -1795.972803 3.579526 BFGS: 320 16:12:01 -1796.324610 3.556826 BFGS: 321 16:12:02 -1796.675762 3.534786 BFGS: 322 16:12:03 -1797.026252 3.510956 BFGS: 323 16:12:04 -1797.376030 3.488716 BFGS: 324 16:12:04 -1797.724917 3.466807 BFGS: 325 16:12:05 -1798.072811 3.442786 BFGS: 326 16:12:06 -1798.419689 3.419155 BFGS: 327 16:12:07 -1798.765371 3.394004 BFGS: 328 16:12:08 -1799.109681 3.368411 BFGS: 329 16:12:09 -1799.452853 3.342568 BFGS: 330 16:12:10 -1799.794549 3.315022 BFGS: 331 16:12:11 -1800.134748 3.289356 BFGS: 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0.412330 BFGS: 673 16:17:46 -1859.020914 0.367005 BFGS: 674 16:17:47 -1859.045446 0.319644 BFGS: 675 16:17:48 -1859.066211 0.271949 BFGS: 676 16:17:49 -1859.083479 0.220871 BFGS: 677 16:17:50 -1859.097579 0.188171 BFGS: 678 16:17:51 -1859.109050 0.160948 BFGS: 679 16:17:52 -1859.118648 0.146931 BFGS: 680 16:17:53 -1859.127869 0.185750 BFGS: 681 16:17:54 -1859.136524 0.138777 BFGS: 682 16:17:55 -1859.146805 0.133942 BFGS: 683 16:17:56 -1859.152454 0.068635 BFGS: 684 16:17:57 -1859.153882 0.067958 BFGS: 685 16:17:58 -1859.154604 0.062397 BFGS: 686 16:17:59 -1859.156170 0.067514 BFGS: 687 16:18:00 -1859.158312 0.080185 BFGS: 688 16:18:01 -1859.160995 0.083403 BFGS: 689 16:18:02 -1859.163703 0.069362 BFGS: 690 16:18:03 -1859.166236 0.068873 BFGS: 691 16:18:04 -1859.169596 0.070978 BFGS: 692 16:18:05 -1859.172788 0.085044 BFGS: 693 16:18:06 -1859.175752 0.082876 BFGS: 694 16:18:07 -1859.178416 0.070664 BFGS: 695 16:18:08 -1859.180422 0.048312 BFGS: 696 16:18:09 -1859.181784 0.026438 BFGS: 697 16:18:10 -1859.182361 0.021824 BFGS: 698 16:18:11 -1859.182551 0.010451 BFGS: 699 16:18:12 -1859.182601 0.005798 BFGS: 700 16:18:13 -1859.182612 0.004608 BFGS: 701 16:18:14 -1859.182615 0.004168 BFGS: 702 16:18:15 -1859.182617 0.003978 BFGS: 703 16:18:16 -1859.182619 0.003104 BFGS: 704 16:18:17 -1859.182620 0.001792 BFGS: 705 16:18:18 -1859.182621 0.001303 BFGS: 706 16:18:19 -1859.182622 0.000632 BFGS: 707 16:18:21 -1859.182622 0.000224 BFGS: 708 16:18:22 -1859.182622 0.000061 BFGS: 709 16:18:23 -1859.182622 0.000013 BFGS: 710 16:18:24 -1859.182622 0.000006 BFGS: 711 16:18:25 -1859.182622 0.000003 BFGS: 712 16:18:26 -1859.182622 0.000001 BFGS: 713 16:18:27 -1859.182622 0.000000 BFGS: 714 16:18:28 -1859.182622 0.000000 BFGS: 715 16:18:29 -1859.182622 0.000000 BFGS: 716 16:18:30 -1859.182622 0.000000 BFGS: 717 16:18:31 -1859.182622 0.000000 BFGS: 718 16:18:32 -1859.182622 0.000000 BFGS: 719 16:18:33 -1859.182622 0.000000 BFGS: 720 16:18:34 -1859.182622 0.000000 Minimization converged after 720 steps. Maximum force component: 8.363532161304778e-09 eV/Angstrom Maximum stress component: 8.84799076633313e-11 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', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 5.17339303e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.42271693e-01 3.74874210e-01 9.60180515e-01] [9.57728307e-01 1.25125790e-01 4.60180515e-01] [6.25125790e-01 4.22716926e-02 2.10180515e-01] [8.74874210e-01 4.57728307e-01 7.10180515e-01] [4.57728307e-01 1.25125790e-01 2.89819485e-01] [4.22716926e-02 3.74874210e-01 7.89819485e-01] [3.74874210e-01 4.57728307e-01 3.98194853e-02] [1.25125790e-01 4.22716926e-02 5.39819485e-01] [4.22716926e-02 8.74874210e-01 4.60180515e-01] [4.57728307e-01 6.25125790e-01 9.60180515e-01] [1.25125790e-01 5.42271693e-01 7.10180515e-01] [3.74874210e-01 9.57728307e-01 2.10180515e-01] [9.57728307e-01 6.25125790e-01 7.89819485e-01] [5.42271693e-01 8.74874210e-01 2.89819485e-01] [8.74874210e-01 9.57728307e-01 5.39819485e-01] [6.25125790e-01 5.42271693e-01 3.98194853e-02] [2.10192588e-01 4.23562010e-01 8.98431192e-01] [2.89807412e-01 7.64379903e-02 3.98431192e-01] [5.76437990e-01 7.10192588e-01 1.48431192e-01] [9.23562010e-01 7.89807412e-01 6.48431192e-01] [7.89807412e-01 7.64379903e-02 3.51568808e-01] [7.10192588e-01 4.23562010e-01 8.51568808e-01] [4.23562010e-01 7.89807412e-01 1.01568808e-01] [7.64379903e-02 7.10192588e-01 6.01568808e-01] [7.10192588e-01 9.23562010e-01 3.98431192e-01] [7.89807412e-01 5.76437990e-01 8.98431192e-01] [7.64379903e-02 2.10192588e-01 6.48431192e-01] [4.23562010e-01 2.89807412e-01 1.48431192e-01] [2.89807412e-01 5.76437990e-01 8.51568808e-01] [2.10192588e-01 9.23562010e-01 3.51568808e-01] [9.23562010e-01 2.89807412e-01 6.01568808e-01] [5.76437990e-01 2.10192588e-01 1.01568808e-01] [1.85175283e-01 2.49471676e-01 8.68888994e-01] [3.14824717e-01 2.50528324e-01 3.68888994e-01] [7.50528324e-01 6.85175283e-01 1.18888994e-01] [7.49471676e-01 8.14824717e-01 6.18888994e-01] [8.14824717e-01 2.50528324e-01 3.81111006e-01] [6.85175283e-01 2.49471676e-01 8.81111006e-01] [2.49471676e-01 8.14824717e-01 1.31111006e-01] [2.50528324e-01 6.85175283e-01 6.31111006e-01] [6.85175283e-01 7.49471676e-01 3.68888994e-01] [8.14824717e-01 7.50528324e-01 8.68888994e-01] [2.50528324e-01 1.85175283e-01 6.18888994e-01] [2.49471676e-01 3.14824717e-01 1.18888994e-01] [3.14824717e-01 7.50528324e-01 8.81111006e-01] [1.85175283e-01 7.49471676e-01 3.81111006e-01] [7.49471676e-01 3.14824717e-01 6.31111006e-01] [7.50528324e-01 1.85175283e-01 1.31111006e-01] [1.79204522e-01 9.72531830e-01 7.69942831e-02] [3.20795478e-01 5.27468170e-01 5.76994283e-01] [2.74681695e-02 6.79204522e-01 3.26994283e-01] [4.72531830e-01 8.20795478e-01 8.26994283e-01] [8.20795478e-01 5.27468170e-01 1.73005717e-01] [6.79204522e-01 9.72531830e-01 6.73005717e-01] [9.72531830e-01 8.20795478e-01 9.23005717e-01] [5.27468170e-01 6.79204522e-01 4.23005717e-01] [6.79204522e-01 4.72531830e-01 5.76994283e-01] [8.20795478e-01 2.74681695e-02 7.69942831e-02] [5.27468170e-01 1.79204522e-01 8.26994283e-01] [9.72531830e-01 3.20795478e-01 3.26994283e-01] [3.20795478e-01 2.74681695e-02 6.73005717e-01] [1.79204522e-01 4.72531830e-01 1.73005717e-01] [4.72531830e-01 3.20795478e-01 4.23005717e-01] [2.74681695e-02 1.79204522e-01 9.23005717e-01] [5.77793526e-01 5.42216154e-01 7.71927192e-01] [9.22206474e-01 9.57783846e-01 2.71927192e-01] [4.57783846e-01 7.77935261e-02 2.19271923e-02] [4.22161536e-02 4.22206474e-01 5.21927192e-01] [4.22206474e-01 9.57783846e-01 4.78072808e-01] [7.77935261e-02 5.42216154e-01 9.78072808e-01] [5.42216154e-01 4.22206474e-01 2.28072808e-01] [9.57783846e-01 7.77935261e-02 7.28072808e-01] [7.77935261e-02 4.22161536e-02 2.71927192e-01] [4.22206474e-01 4.57783846e-01 7.71927192e-01] [9.57783846e-01 5.77793526e-01 5.21927192e-01] [5.42216154e-01 9.22206474e-01 2.19271923e-02] [9.22206474e-01 4.57783846e-01 9.78072808e-01] [5.77793526e-01 4.22161536e-02 4.78072808e-01] [4.22161536e-02 9.22206474e-01 7.28072808e-01] [4.57783846e-01 5.77793526e-01 2.28072808e-01] [6.13882597e-02 3.37893900e-01 7.51766442e-02] [4.38611740e-01 1.62106100e-01 5.75176644e-01] [6.62106100e-01 5.61388260e-01 3.25176644e-01] [8.37893900e-01 9.38611740e-01 8.25176644e-01] [9.38611740e-01 1.62106100e-01 1.74823356e-01] [5.61388260e-01 3.37893900e-01 6.74823356e-01] [3.37893900e-01 9.38611740e-01 9.24823356e-01] [1.62106100e-01 5.61388260e-01 4.24823356e-01] [5.61388260e-01 8.37893900e-01 5.75176644e-01] [9.38611740e-01 6.62106100e-01 7.51766442e-02] [1.62106100e-01 6.13882597e-02 8.25176644e-01] [3.37893900e-01 4.38611740e-01 3.25176644e-01] [4.38611740e-01 6.62106100e-01 6.74823356e-01] [6.13882597e-02 8.37893900e-01 1.74823356e-01] [8.37893900e-01 4.38611740e-01 4.24823356e-01] [6.62106100e-01 6.13882597e-02 9.24823356e-01] [1.30665083e-01 7.17616153e-01 8.94929741e-01] [3.69334917e-01 7.82383847e-01 3.94929741e-01] [2.82383847e-01 6.30665083e-01 1.44929741e-01] [2.17616153e-01 8.69334917e-01 6.44929741e-01] [8.69334917e-01 7.82383847e-01 3.55070259e-01] [6.30665083e-01 7.17616153e-01 8.55070259e-01] [7.17616153e-01 8.69334917e-01 1.05070259e-01] [7.82383847e-01 6.30665083e-01 6.05070259e-01] [6.30665083e-01 2.17616153e-01 3.94929741e-01] [8.69334917e-01 2.82383847e-01 8.94929741e-01] [7.82383847e-01 1.30665083e-01 6.44929741e-01] [7.17616153e-01 3.69334917e-01 1.44929741e-01] [3.69334917e-01 2.82383847e-01 8.55070259e-01] [1.30665083e-01 2.17616153e-01 3.55070259e-01] [2.17616153e-01 3.69334917e-01 6.05070259e-01] [2.82383847e-01 1.30665083e-01 1.05070259e-01]] cellpar = Cell([[12.85046550199168, -6.315369712240004e-17, 4.0566908631233094e-38], [6.315369712240003e-17, 12.850465501991678, 2.4292715889841515e-20], [6.24895300455787e-37, 2.5846461598095025e-20, 8.26242307704806]]) forces = [[-2.53430746e-30 -5.06861492e-30 -1.87389698e-29] [ 5.06861492e-30 -2.49709091e-47 -1.95537076e-29] [ 1.23238868e-66 5.09731577e-50 1.62947564e-29] [-5.06861492e-30 2.49097413e-47 -1.60008241e-68] [ 1.64412677e-09 -1.69009964e-09 8.64728672e-11] [-1.64412677e-09 1.69009964e-09 8.64728672e-11] [ 1.69009964e-09 1.64412677e-09 8.64728672e-11] [-1.69009964e-09 -1.64412677e-09 8.64728672e-11] [-1.64412677e-09 1.69009964e-09 -8.64728672e-11] [ 1.64412677e-09 -1.69009964e-09 -8.64728672e-11] [-1.69009964e-09 -1.64412677e-09 -8.64728672e-11] [ 1.69009964e-09 1.64412677e-09 -8.64728672e-11] [ 1.64412677e-09 -1.69009964e-09 8.64728672e-11] [-1.64412677e-09 1.69009964e-09 8.64728672e-11] [ 1.69009964e-09 1.64412677e-09 8.64728672e-11] [-1.69009964e-09 -1.64412677e-09 8.64728672e-11] [-1.64412677e-09 1.69009964e-09 -8.64728672e-11] [ 1.64412677e-09 -1.69009964e-09 -8.64728672e-11] [-1.69009964e-09 -1.64412677e-09 -8.64728672e-11] [ 1.69009964e-09 1.64412677e-09 -8.64728672e-11] [ 1.74914477e-09 1.82179722e-09 -2.49111106e-09] [-1.74914477e-09 -1.82179722e-09 -2.49111106e-09] [-1.82179722e-09 1.74914477e-09 -2.49111106e-09] [ 1.82179722e-09 -1.74914477e-09 -2.49111106e-09] [-1.74914477e-09 -1.82179722e-09 2.49111106e-09] [ 1.74914477e-09 1.82179722e-09 2.49111106e-09] [ 1.82179722e-09 -1.74914477e-09 2.49111106e-09] [-1.82179722e-09 1.74914477e-09 2.49111106e-09] [ 1.74914477e-09 1.82179722e-09 -2.49111106e-09] [-1.74914477e-09 -1.82179722e-09 -2.49111106e-09] [-1.82179722e-09 1.74914477e-09 -2.49111106e-09] [ 1.82179722e-09 -1.74914477e-09 -2.49111106e-09] [-1.74914477e-09 -1.82179722e-09 2.49111106e-09] [ 1.74914477e-09 1.82179722e-09 2.49111106e-09] [ 1.82179722e-09 -1.74914477e-09 2.49111106e-09] [-1.82179722e-09 1.74914477e-09 2.49111106e-09] [-2.11820155e-09 2.22870496e-09 1.07820135e-09] [ 2.11820155e-09 -2.22870496e-09 1.07820135e-09] [-2.22870496e-09 -2.11820155e-09 1.07820135e-09] [ 2.22870496e-09 2.11820155e-09 1.07820135e-09] [ 2.11820155e-09 -2.22870496e-09 -1.07820135e-09] [-2.11820155e-09 2.22870496e-09 -1.07820135e-09] [ 2.22870496e-09 2.11820155e-09 -1.07820135e-09] [-2.22870496e-09 -2.11820155e-09 -1.07820135e-09] [-2.11820155e-09 2.22870496e-09 1.07820135e-09] [ 2.11820155e-09 -2.22870496e-09 1.07820135e-09] [-2.22870496e-09 -2.11820155e-09 1.07820135e-09] [ 2.22870496e-09 2.11820155e-09 1.07820135e-09] [ 2.11820155e-09 -2.22870496e-09 -1.07820135e-09] [-2.11820155e-09 2.22870496e-09 -1.07820135e-09] [ 2.22870496e-09 2.11820155e-09 -1.07820135e-09] [-2.22870496e-09 -2.11820155e-09 -1.07820135e-09] [ 8.39807642e-10 3.60827099e-09 -7.90101120e-09] [-8.39807642e-10 -3.60827099e-09 -7.90101120e-09] [-3.60827099e-09 8.39807642e-10 -7.90101120e-09] [ 3.60827099e-09 -8.39807642e-10 -7.90101120e-09] [-8.39807642e-10 -3.60827099e-09 7.90101120e-09] [ 8.39807642e-10 3.60827099e-09 7.90101120e-09] [ 3.60827099e-09 -8.39807642e-10 7.90101120e-09] [-3.60827099e-09 8.39807642e-10 7.90101120e-09] [ 8.39807642e-10 3.60827099e-09 -7.90101120e-09] [-8.39807642e-10 -3.60827099e-09 -7.90101120e-09] [-3.60827099e-09 8.39807642e-10 -7.90101120e-09] [ 3.60827099e-09 -8.39807642e-10 -7.90101120e-09] [-8.39807642e-10 -3.60827099e-09 7.90101120e-09] [ 8.39807642e-10 3.60827099e-09 7.90101120e-09] [ 3.60827099e-09 -8.39807642e-10 7.90101120e-09] [-3.60827099e-09 8.39807642e-10 7.90101120e-09] [ 2.15477711e-09 1.08627141e-09 7.32443895e-09] [-2.15477711e-09 -1.08627141e-09 7.32443895e-09] [-1.08627141e-09 2.15477711e-09 7.32443895e-09] [ 1.08627141e-09 -2.15477711e-09 7.32443895e-09] [-2.15477711e-09 -1.08627141e-09 -7.32443895e-09] [ 2.15477711e-09 1.08627141e-09 -7.32443895e-09] [ 1.08627141e-09 -2.15477711e-09 -7.32443895e-09] [-1.08627141e-09 2.15477711e-09 -7.32443895e-09] [ 2.15477711e-09 1.08627141e-09 7.32443895e-09] [-2.15477711e-09 -1.08627141e-09 7.32443895e-09] [-1.08627141e-09 2.15477711e-09 7.32443895e-09] [ 1.08627141e-09 -2.15477711e-09 7.32443895e-09] [-2.15477711e-09 -1.08627141e-09 -7.32443895e-09] [ 2.15477711e-09 1.08627141e-09 -7.32443895e-09] [ 1.08627141e-09 -2.15477711e-09 -7.32443895e-09] [-1.08627141e-09 2.15477711e-09 -7.32443895e-09] [ 3.63672061e-09 2.82134512e-09 -2.33776229e-09] [-3.63672061e-09 -2.82134512e-09 -2.33776229e-09] [-2.82134512e-09 3.63672061e-09 -2.33776229e-09] [ 2.82134512e-09 -3.63672061e-09 -2.33776229e-09] [-3.63672061e-09 -2.82134512e-09 2.33776229e-09] [ 3.63672061e-09 2.82134512e-09 2.33776229e-09] [ 2.82134512e-09 -3.63672061e-09 2.33776229e-09] [-2.82134512e-09 3.63672061e-09 2.33776229e-09] [ 3.63672061e-09 2.82134512e-09 -2.33776229e-09] [-3.63672061e-09 -2.82134512e-09 -2.33776229e-09] [-2.82134512e-09 3.63672061e-09 -2.33776229e-09] [ 2.82134512e-09 -3.63672061e-09 -2.33776229e-09] [-3.63672061e-09 -2.82134512e-09 2.33776229e-09] [ 3.63672061e-09 2.82134512e-09 2.33776229e-09] [ 2.82134512e-09 -3.63672061e-09 2.33776229e-09] [-2.82134512e-09 3.63672061e-09 2.33776229e-09] [ 2.47669397e-09 8.36353216e-09 5.79707849e-10] [-2.47669397e-09 -8.36353216e-09 5.79707849e-10] [-8.36353216e-09 2.47669397e-09 5.79707849e-10] [ 8.36353216e-09 -2.47669397e-09 5.79707849e-10] [-2.47669397e-09 -8.36353216e-09 -5.79707849e-10] [ 2.47669397e-09 8.36353216e-09 -5.79707849e-10] [ 8.36353216e-09 -2.47669397e-09 -5.79707849e-10] [-8.36353216e-09 2.47669397e-09 -5.79707849e-10] [ 2.47669397e-09 8.36353216e-09 5.79707849e-10] [-2.47669397e-09 -8.36353216e-09 5.79707849e-10] [-8.36353216e-09 2.47669397e-09 5.79707849e-10] [ 8.36353216e-09 -2.47669397e-09 5.79707849e-10] [-2.47669397e-09 -8.36353216e-09 -5.79707849e-10] [ 2.47669397e-09 8.36353216e-09 -5.79707849e-10] [ 8.36353216e-09 -2.47669397e-09 -5.79707849e-10] [-8.36353216e-09 2.47669397e-09 -5.79707849e-10]] stress = [ 8.84799077e-11 8.84799077e-11 4.72495396e-11 -1.39632300e-30 -3.71487452e-33 -1.19002407e-44] energy per atom = -16.027436395902033 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0