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 11:04:58 -1394.628480 14.0350 BFGS: 1 11:04:59 -1399.965606 14.0971 BFGS: 2 11:05:00 -1404.208910 14.1207 BFGS: 3 11:05:01 -1408.144960 14.1358 BFGS: 4 11:05:02 -1411.940682 14.1472 BFGS: 5 11:05:02 -1415.657143 14.1545 BFGS: 6 11:05:03 -1419.313134 14.1611 BFGS: 7 11:05:03 -1422.911925 14.1639 BFGS: 8 11:05:03 -1426.450953 14.1601 BFGS: 9 11:05:04 -1429.922591 14.1499 BFGS: 10 11:05:05 -1433.315767 14.1372 BFGS: 11 11:05:05 -1436.624638 14.1247 BFGS: 12 11:05:06 -1439.848458 14.1108 BFGS: 13 11:05:07 -1442.990591 14.0961 BFGS: 14 11:05:08 -1446.055809 14.0810 BFGS: 15 11:05:08 -1449.049357 14.0664 BFGS: 16 11:05:09 -1451.978716 14.0519 BFGS: 17 11:05:10 -1454.848731 14.0384 BFGS: 18 11:05:12 -1457.666062 14.0279 BFGS: 19 11:05:13 -1460.437638 14.0167 BFGS: 20 11:05:15 -1463.168056 14.0062 BFGS: 21 11:05:16 -1465.861611 13.9975 BFGS: 22 11:05:17 -1468.523722 13.9897 BFGS: 23 11:05:19 -1471.157870 13.9821 BFGS: 24 11:05:20 -1473.767154 13.9754 BFGS: 25 11:05:21 -1476.354448 13.9724 BFGS: 26 11:05:22 -1478.922441 13.9688 BFGS: 27 11:05:23 -1481.474633 13.9665 BFGS: 28 11:05:25 -1484.011104 13.9622 BFGS: 29 11:05:26 -1486.534855 13.9596 BFGS: 30 11:05:27 -1489.045924 13.9560 BFGS: 31 11:05:28 -1491.546026 13.9529 BFGS: 32 11:05:29 -1494.035551 13.9499 BFGS: 33 11:05:29 -1496.514983 13.9493 BFGS: 34 11:05:30 -1498.983587 13.9494 BFGS: 35 11:05:31 -1501.441933 13.9471 BFGS: 36 11:05:32 -1503.889910 13.9457 BFGS: 37 11:05:34 -1506.326817 13.9433 BFGS: 38 11:05:35 -1508.752042 13.9404 BFGS: 39 11:05:37 -1511.165225 13.9378 BFGS: 40 11:05:39 -1513.564823 13.9372 BFGS: 41 11:05:41 -1515.949047 13.9340 BFGS: 42 11:05:42 -1518.318185 13.9308 BFGS: 43 11:05:43 -1520.670260 13.9285 BFGS: 44 11:05:44 -1523.004442 13.9244 BFGS: 45 11:05:45 -1525.319136 13.9209 BFGS: 46 11:05:46 -1527.613025 13.9175 BFGS: 47 11:05:48 -1529.884706 13.9121 BFGS: 48 11:05:49 -1532.133659 13.9061 BFGS: 49 11:05:49 -1534.358996 13.8994 BFGS: 50 11:05:51 -1536.560234 13.8933 BFGS: 51 11:05:52 -1538.736708 13.8849 BFGS: 52 11:05:53 -1540.888465 13.8764 BFGS: 53 11:05:55 -1543.016081 13.8684 BFGS: 54 11:05:56 -1545.118125 13.8590 BFGS: 55 11:05:58 -1547.194679 13.8486 BFGS: 56 11:05:59 -1549.245996 13.8367 BFGS: 57 11:06:01 -1551.272804 13.8241 BFGS: 58 11:06:03 -1553.275935 13.8110 BFGS: 59 11:06:05 -1555.256157 13.7974 BFGS: 60 11:06:06 -1557.214417 13.7850 BFGS: 61 11:06:08 -1559.150251 13.7702 BFGS: 62 11:06:10 -1561.065309 13.7541 BFGS: 63 11:06:11 -1562.959914 13.7388 BFGS: 64 11:06:12 -1564.834253 13.7215 BFGS: 65 11:06:14 -1566.690439 13.7040 BFGS: 66 11:06:16 -1568.528627 13.6868 BFGS: 67 11:06:17 -1570.349904 13.6690 BFGS: 68 11:06:18 -1572.154933 13.6504 BFGS: 69 11:06:19 -1573.944343 13.6301 BFGS: 70 11:06:20 -1575.718609 13.6096 BFGS: 71 11:06:20 -1577.478667 13.5883 BFGS: 72 11:06:21 -1579.224746 13.5666 BFGS: 73 11:06:22 -1580.957435 13.5445 BFGS: 74 11:06:23 -1582.677844 13.5233 BFGS: 75 11:06:24 -1584.386707 13.5013 BFGS: 76 11:06:25 -1586.083723 13.4797 BFGS: 77 11:06:25 -1587.769587 13.4560 BFGS: 78 11:06:26 -1589.444923 13.4318 BFGS: 79 11:06:27 -1591.109934 13.4073 BFGS: 80 11:06:29 -1592.765249 13.3825 BFGS: 81 11:06:30 -1594.411074 13.3579 BFGS: 82 11:06:31 -1596.048238 13.3325 BFGS: 83 11:06:31 -1597.676457 13.3068 BFGS: 84 11:06:33 -1599.296633 13.2807 BFGS: 85 11:06:34 -1600.908893 13.2547 BFGS: 86 11:06:34 -1602.513288 13.2302 BFGS: 87 11:06:35 -1604.109346 13.2031 BFGS: 88 11:06:36 -1605.697994 13.1760 BFGS: 89 11:06:37 -1607.279753 13.1508 BFGS: 90 11:06:37 -1608.854357 13.1247 BFGS: 91 11:06:38 -1610.421941 13.0964 BFGS: 92 11:06:39 -1611.983020 13.0679 BFGS: 93 11:06:41 -1613.537796 13.0392 BFGS: 94 11:06:41 -1615.086406 13.0101 BFGS: 95 11:06:43 -1616.629039 12.9811 BFGS: 96 11:06:43 -1618.166120 12.9516 BFGS: 97 11:06:44 -1619.697551 12.9223 BFGS: 98 11:06:45 -1621.223374 12.8925 BFGS: 99 11:06:46 -1622.743856 12.8623 BFGS: 100 11:06:46 -1624.259012 12.8316 BFGS: 101 11:06:47 -1625.768968 12.8009 BFGS: 102 11:06:48 -1627.274218 12.7696 BFGS: 103 11:06:48 -1628.774720 12.7393 BFGS: 104 11:06:49 -1630.270337 12.7077 BFGS: 105 11:06:49 -1631.761125 12.6758 BFGS: 106 11:06:50 -1633.247178 12.6446 BFGS: 107 11:06:50 -1634.728505 12.6123 BFGS: 108 11:06:50 -1636.205190 12.5808 BFGS: 109 11:06:51 -1637.677177 12.5482 BFGS: 110 11:06:52 -1639.144608 12.5169 BFGS: 111 11:06:52 -1640.607485 12.4840 BFGS: 112 11:06:53 -1642.065583 12.4505 BFGS: 113 11:06:53 -1643.519208 12.4177 BFGS: 114 11:06:54 -1644.968197 12.3846 BFGS: 115 11:06:54 -1646.412398 12.3503 BFGS: 116 11:06:55 -1647.851958 12.3157 BFGS: 117 11:06:55 -1649.286798 12.2808 BFGS: 118 11:06:55 -1650.716879 12.2456 BFGS: 119 11:06:56 -1652.142190 12.2117 BFGS: 120 11:06:56 -1653.562763 12.1769 BFGS: 121 11:06:57 -1654.978663 12.1417 BFGS: 122 11:06:57 -1656.389515 12.1050 BFGS: 123 11:06:58 -1657.795390 12.0687 BFGS: 124 11:06:59 -1659.195999 12.0314 BFGS: 125 11:07:00 -1660.591519 11.9968 BFGS: 126 11:07:00 -1661.981556 11.9594 BFGS: 127 11:07:01 -1663.366682 11.9229 BFGS: 128 11:07:01 -1664.745936 11.8842 BFGS: 129 11:07:02 -1666.119530 11.8466 BFGS: 130 11:07:03 -1667.487020 11.8073 BFGS: 131 11:07:03 -1668.848893 11.7692 BFGS: 132 11:07:04 -1670.204739 11.7288 BFGS: 133 11:07:05 -1671.554633 11.6912 BFGS: 134 11:07:06 -1672.898407 11.6505 BFGS: 135 11:07:06 -1674.235699 11.6128 BFGS: 136 11:07:07 -1675.565847 11.5726 BFGS: 137 11:07:08 -1676.888868 11.5347 BFGS: 138 11:07:08 -1678.204362 11.4944 BFGS: 139 11:07:08 -1679.512779 11.4534 BFGS: 140 11:07:09 -1680.813852 11.4115 BFGS: 141 11:07:09 -1682.107442 11.3696 BFGS: 142 11:07:09 -1683.393209 11.3273 BFGS: 143 11:07:09 -1684.671017 11.2870 BFGS: 144 11:07:09 -1685.940161 11.2440 BFGS: 145 11:07:09 -1687.200913 11.2029 BFGS: 146 11:07:09 -1688.452997 11.1592 BFGS: 147 11:07:10 -1689.696337 11.1165 BFGS: 148 11:07:10 -1690.930937 11.0745 BFGS: 149 11:07:10 -1692.155955 11.0312 BFGS: 150 11:07:10 -1693.372122 10.9866 BFGS: 151 11:07:10 -1694.579441 10.9461 BFGS: 152 11:07:10 -1695.777423 10.9006 BFGS: 153 11:07:11 -1696.965887 10.8549 BFGS: 154 11:07:11 -1698.145123 10.8090 BFGS: 155 11:07:11 -1699.314981 10.7636 BFGS: 156 11:07:11 -1700.475609 10.7176 BFGS: 157 11:07:11 -1701.626520 10.6706 BFGS: 158 11:07:11 -1702.767728 10.6247 BFGS: 159 11:07:11 -1703.898995 10.5787 BFGS: 160 11:07:11 -1705.020474 10.5334 BFGS: 161 11:07:12 -1706.131682 10.4854 BFGS: 162 11:07:12 -1707.232954 10.4375 BFGS: 163 11:07:12 -1708.324135 10.3893 BFGS: 164 11:07:12 -1709.405415 10.3410 BFGS: 165 11:07:12 -1710.476530 10.2928 BFGS: 166 11:07:12 -1711.537505 10.2441 BFGS: 167 11:07:12 -1712.588322 10.1945 BFGS: 168 11:07:12 -1713.629105 10.1454 BFGS: 169 11:07:12 -1714.660028 10.0966 BFGS: 170 11:07:12 -1715.681172 10.0472 BFGS: 171 11:07:13 -1716.692146 9.9966 BFGS: 172 11:07:13 -1717.693095 9.9468 BFGS: 173 11:07:13 -1718.684035 9.8979 BFGS: 174 11:07:13 -1719.665086 9.8497 BFGS: 175 11:07:13 -1720.635975 9.7979 BFGS: 176 11:07:13 -1721.597041 9.7476 BFGS: 177 11:07:13 -1722.548241 9.6952 BFGS: 178 11:07:14 -1723.489804 9.6452 BFGS: 179 11:07:14 -1724.421974 9.5947 BFGS: 180 11:07:14 -1725.344402 9.5438 BFGS: 181 11:07:14 -1726.257243 9.4930 BFGS: 182 11:07:15 -1727.160626 9.4422 BFGS: 183 11:07:15 -1728.054545 9.3892 BFGS: 184 11:07:15 -1728.939074 9.3387 BFGS: 185 11:07:15 -1729.814322 9.2868 BFGS: 186 11:07:16 -1730.680212 9.2340 BFGS: 187 11:07:16 -1731.537059 9.1828 BFGS: 188 11:07:16 -1732.384522 9.1292 BFGS: 189 11:07:16 -1733.223090 9.0768 BFGS: 190 11:07:16 -1734.052634 9.0234 BFGS: 191 11:07:16 -1734.873531 8.9705 BFGS: 192 11:07:17 -1735.685483 8.9158 BFGS: 193 11:07:17 -1736.488871 8.8634 BFGS: 194 11:07:17 -1737.283338 8.8085 BFGS: 195 11:07:18 -1738.069463 8.7589 BFGS: 196 11:07:18 -1738.846845 8.7035 BFGS: 197 11:07:19 -1739.615987 8.6510 BFGS: 198 11:07:20 -1740.376898 8.5960 BFGS: 199 11:07:20 -1741.129628 8.5431 BFGS: 200 11:07:21 -1741.874107 8.4877 BFGS: 201 11:07:21 -1742.610541 8.4351 BFGS: 202 11:07:21 -1743.338883 8.3813 BFGS: 203 11:07:21 -1744.059375 8.3269 BFGS: 204 11:07:21 -1744.771930 8.2717 BFGS: 205 11:07:22 -1745.476734 8.2170 BFGS: 206 11:07:22 -1746.173766 8.1614 BFGS: 207 11:07:22 -1746.863239 8.1091 BFGS: 208 11:07:22 -1747.544964 8.0534 BFGS: 209 11:07:22 -1748.219134 7.9983 BFGS: 210 11:07:23 -1748.885910 7.9428 BFGS: 211 11:07:23 -1749.545244 7.8874 BFGS: 212 11:07:24 -1750.197385 7.8337 BFGS: 213 11:07:24 -1750.842078 7.7779 BFGS: 214 11:07:25 -1751.479786 7.7229 BFGS: 215 11:07:25 -1752.110482 7.6671 BFGS: 216 11:07:26 -1752.734268 7.6120 BFGS: 217 11:07:26 -1753.351044 7.5559 BFGS: 218 11:07:27 -1753.961086 7.5009 BFGS: 219 11:07:27 -1754.564275 7.4448 BFGS: 220 11:07:28 -1755.160892 7.3900 BFGS: 221 11:07:28 -1755.751029 7.3341 BFGS: 222 11:07:28 -1756.334708 7.2796 BFGS: 223 11:07:29 -1756.911918 7.2236 BFGS: 224 11:07:29 -1757.482805 7.1690 BFGS: 225 11:07:30 -1758.047343 7.1130 BFGS: 226 11:07:31 -1758.605780 7.0599 BFGS: 227 11:07:31 -1759.157974 7.0041 BFGS: 228 11:07:32 -1759.704274 6.9499 BFGS: 229 11:07:32 -1760.244550 6.8943 BFGS: 230 11:07:33 -1760.779058 6.8410 BFGS: 231 11:07:33 -1761.307815 6.7880 BFGS: 232 11:07:33 -1761.831207 6.7370 BFGS: 233 11:07:34 -1762.348928 6.6820 BFGS: 234 11:07:34 -1762.861176 6.6288 BFGS: 235 11:07:35 -1763.367968 6.5744 BFGS: 236 11:07:35 -1763.869455 6.5212 BFGS: 237 11:07:36 -1764.365745 6.4672 BFGS: 238 11:07:36 -1764.856885 6.4145 BFGS: 239 11:07:37 -1765.342998 6.3611 BFGS: 240 11:07:37 -1765.824093 6.3082 BFGS: 241 11:07:38 -1766.300276 6.2566 BFGS: 242 11:07:38 -1766.771778 6.2057 BFGS: 243 11:07:39 -1767.238489 6.1533 BFGS: 244 11:07:39 -1767.700719 6.1050 BFGS: 245 11:07:40 -1768.158424 6.0560 BFGS: 246 11:07:40 -1768.611609 6.0048 BFGS: 247 11:07:41 -1769.060596 5.9544 BFGS: 248 11:07:42 -1769.505290 5.9030 BFGS: 249 11:07:44 -1769.945874 5.8534 BFGS: 250 11:07:45 -1770.382354 5.8026 BFGS: 251 11:07:45 -1770.814974 5.7548 BFGS: 252 11:07:46 -1771.243704 5.7062 BFGS: 253 11:07:47 -1771.668671 5.6581 BFGS: 254 11:07:47 -1772.089922 5.6089 BFGS: 255 11:07:48 -1772.507719 5.5622 BFGS: 256 11:07:49 -1772.921967 5.5141 BFGS: 257 11:07:49 -1773.332914 5.4674 BFGS: 258 11:07:50 -1773.740554 5.4202 BFGS: 259 11:07:50 -1774.145122 5.3742 BFGS: 260 11:07:51 -1774.546621 5.3290 BFGS: 261 11:07:52 -1774.945243 5.2839 BFGS: 262 11:07:52 -1775.340975 5.2390 BFGS: 263 11:07:53 -1775.734057 5.1957 BFGS: 264 11:07:53 -1776.124534 5.1519 BFGS: 265 11:07:54 -1776.512574 5.1105 BFGS: 266 11:07:54 -1776.898231 5.0687 BFGS: 267 11:07:55 -1777.281681 5.0272 BFGS: 268 11:07:56 -1777.663059 4.9877 BFGS: 269 11:07:56 -1778.042390 4.9480 BFGS: 270 11:07:57 -1778.419748 4.9081 BFGS: 271 11:07:57 -1778.795146 4.8682 BFGS: 272 11:07:58 -1779.168829 4.8297 BFGS: 273 11:07:58 -1779.540937 4.7939 BFGS: 274 11:07:59 -1779.911433 4.7568 BFGS: 275 11:07:59 -1780.280320 4.7191 BFGS: 276 11:08:00 -1780.647768 4.6831 BFGS: 277 11:08:00 -1781.013829 4.6473 BFGS: 278 11:08:01 -1781.378711 4.6136 BFGS: 279 11:08:01 -1781.742544 4.5784 BFGS: 280 11:08:01 -1782.105295 4.5446 BFGS: 281 11:08:02 -1782.467049 4.5119 BFGS: 282 11:08:02 -1782.827917 4.4792 BFGS: 283 11:08:03 -1783.187934 4.4467 BFGS: 284 11:08:03 -1783.547184 4.4152 BFGS: 285 11:08:03 -1783.905732 4.3840 BFGS: 286 11:08:04 -1784.263651 4.3536 BFGS: 287 11:08:04 -1784.621007 4.3233 BFGS: 288 11:08:05 -1784.977940 4.2941 BFGS: 289 11:08:05 -1785.334421 4.2654 BFGS: 290 11:08:06 -1785.690525 4.2383 BFGS: 291 11:08:06 -1786.046235 4.2106 BFGS: 292 11:08:07 -1786.401703 4.1860 BFGS: 293 11:08:07 -1786.757088 4.1610 BFGS: 294 11:08:07 -1787.112335 4.1354 BFGS: 295 11:08:08 -1787.467353 4.1095 BFGS: 296 11:08:08 -1787.822317 4.0847 BFGS: 297 11:08:09 -1788.177245 4.0615 BFGS: 298 11:08:09 -1788.532065 4.0370 BFGS: 299 11:08:10 -1788.886924 4.0127 BFGS: 300 11:08:10 -1789.241780 3.9892 BFGS: 301 11:08:11 -1789.596620 3.9656 BFGS: 302 11:08:12 -1789.951404 3.9427 BFGS: 303 11:08:12 -1790.306156 3.9223 BFGS: 304 11:08:13 -1790.661310 3.9002 BFGS: 305 11:08:13 -1791.016387 3.8787 BFGS: 306 11:08:14 -1791.371399 3.8577 BFGS: 307 11:08:14 -1791.726318 3.8355 BFGS: 308 11:08:15 -1792.081174 3.8140 BFGS: 309 11:08:16 -1792.435877 3.7924 BFGS: 310 11:08:16 -1792.790444 3.7710 BFGS: 311 11:08:17 -1793.144830 3.7496 BFGS: 312 11:08:17 -1793.499023 3.7283 BFGS: 313 11:08:18 -1793.853034 3.7067 BFGS: 314 11:08:18 -1794.206823 3.6846 BFGS: 315 11:08:19 -1794.560469 3.6660 BFGS: 316 11:08:19 -1794.914075 3.6456 BFGS: 317 11:08:19 -1795.267444 3.6237 BFGS: 318 11:08:20 -1795.620399 3.6018 BFGS: 319 11:08:20 -1795.972803 3.5795 BFGS: 320 11:08:20 -1796.324610 3.5568 BFGS: 321 11:08:21 -1796.675762 3.5348 BFGS: 322 11:08:21 -1797.026252 3.5110 BFGS: 323 11:08:22 -1797.376030 3.4887 BFGS: 324 11:08:22 -1797.724917 3.4668 BFGS: 325 11:08:23 -1798.072811 3.4428 BFGS: 326 11:08:24 -1798.419689 3.4192 BFGS: 327 11:08:24 -1798.765371 3.3940 BFGS: 328 11:08:25 -1799.109681 3.3684 BFGS: 329 11:08:25 -1799.452853 3.3426 BFGS: 330 11:08:25 -1799.794549 3.3150 BFGS: 331 11:08:26 -1800.134748 3.2894 BFGS: 332 11:08:26 -1800.473226 3.2609 BFGS: 333 11:08:26 -1800.809959 3.2329 BFGS: 334 11:08:27 -1801.144748 3.2033 BFGS: 335 11:08:27 -1801.477639 3.1740 BFGS: 336 11:08:28 -1801.808422 3.1452 BFGS: 337 11:08:28 -1802.137136 3.1148 BFGS: 338 11:08:28 -1802.463514 3.0826 BFGS: 339 11:08:29 -1802.787597 3.0508 BFGS: 340 11:08:29 -1803.109209 3.0172 BFGS: 341 11:08:29 -1803.428341 2.9840 BFGS: 342 11:08:30 -1803.744780 2.9491 BFGS: 343 11:08:30 -1804.058665 2.9319 BFGS: 344 11:08:31 -1804.369809 2.9816 BFGS: 345 11:08:31 -1804.678198 3.0313 BFGS: 346 11:08:32 -1804.983596 3.0804 BFGS: 347 11:08:32 -1805.286023 3.1296 BFGS: 348 11:08:32 -1805.585361 3.1777 BFGS: 349 11:08:33 -1805.881602 3.2263 BFGS: 350 11:08:33 -1806.174758 3.2742 BFGS: 351 11:08:33 -1806.464691 3.3223 BFGS: 352 11:08:33 -1806.751368 3.3698 BFGS: 353 11:08:34 -1807.034798 3.4176 BFGS: 354 11:08:34 -1807.314835 3.4651 BFGS: 355 11:08:35 -1807.591372 3.5122 BFGS: 356 11:08:35 -1807.864447 3.5588 BFGS: 357 11:08:35 -1808.133911 3.6056 BFGS: 358 11:08:36 -1808.399906 3.6518 BFGS: 359 11:08:36 -1808.662526 3.6979 BFGS: 360 11:08:37 -1808.921616 3.7442 BFGS: 361 11:08:37 -1809.177059 3.7895 BFGS: 362 11:08:38 -1809.429052 3.8356 BFGS: 363 11:08:38 -1809.677286 3.8810 BFGS: 364 11:08:38 -1809.922054 3.9267 BFGS: 365 11:08:39 -1810.163010 3.9721 BFGS: 366 11:08:39 -1810.400251 4.0174 BFGS: 367 11:08:39 -1810.633696 4.0634 BFGS: 368 11:08:39 -1810.863431 4.1084 BFGS: 369 11:08:39 -1811.089340 4.1533 BFGS: 370 11:08:39 -1811.311478 4.1977 BFGS: 371 11:08:39 -1811.529830 4.2424 BFGS: 372 11:08:40 -1811.744391 4.2875 BFGS: 373 11:08:40 -1811.955252 4.3321 BFGS: 374 11:08:40 -1812.162458 4.3751 BFGS: 375 11:08:40 -1812.365944 4.4197 BFGS: 376 11:08:40 -1812.565625 4.4621 BFGS: 377 11:08:40 -1812.761678 4.5073 BFGS: 378 11:08:40 -1812.954121 4.5506 BFGS: 379 11:08:40 -1813.142952 4.5949 BFGS: 380 11:08:41 -1813.327991 4.6373 BFGS: 381 11:08:41 -1813.509463 4.6815 BFGS: 382 11:08:41 -1813.687324 4.7241 BFGS: 383 11:08:41 -1813.861679 4.7682 BFGS: 384 11:08:42 -1814.032350 4.8113 BFGS: 385 11:08:42 -1814.199465 4.8553 BFGS: 386 11:08:43 -1814.362974 4.8984 BFGS: 387 11:08:43 -1814.523049 4.9421 BFGS: 388 11:08:43 -1814.679595 4.9851 BFGS: 389 11:08:44 -1814.832685 5.0291 BFGS: 390 11:08:44 -1814.982346 5.0714 BFGS: 391 11:08:45 -1815.128622 5.1155 BFGS: 392 11:08:45 -1815.271540 5.1585 BFGS: 393 11:08:46 -1815.411186 5.2024 BFGS: 394 11:08:46 -1815.547583 5.2456 BFGS: 395 11:08:46 -1815.680706 5.2898 BFGS: 396 11:08:47 -1815.810652 5.3331 BFGS: 397 11:08:47 -1815.937408 5.3774 BFGS: 398 11:08:47 -1816.061125 5.4208 BFGS: 399 11:08:48 -1816.181767 5.4650 BFGS: 400 11:08:48 -1816.299412 5.5090 BFGS: 401 11:08:49 -1816.414083 5.5529 BFGS: 402 11:08:49 -1816.525865 5.5972 BFGS: 403 11:08:50 -1816.634782 5.6415 BFGS: 404 11:08:50 -1816.740929 5.6862 BFGS: 405 11:08:51 -1816.844325 5.7307 BFGS: 406 11:08:51 -1816.945066 5.7758 BFGS: 407 11:08:52 -1817.043296 5.8212 BFGS: 408 11:08:52 -1817.139157 5.8658 BFGS: 409 11:08:53 -1817.232595 5.9115 BFGS: 410 11:08:53 -1817.323752 5.9571 BFGS: 411 11:08:54 -1817.412570 6.0027 BFGS: 412 11:08:54 -1817.499139 6.0492 BFGS: 413 11:08:55 -1817.583649 6.0934 BFGS: 414 11:08:55 -1817.666131 6.1405 BFGS: 415 11:08:55 -1817.746613 6.1867 BFGS: 416 11:08:56 -1817.825178 6.2342 BFGS: 417 11:08:56 -1817.901929 6.2809 BFGS: 418 11:08:56 -1817.976950 6.3289 BFGS: 419 11:08:57 -1818.050363 6.3762 BFGS: 420 11:08:57 -1818.122249 6.4246 BFGS: 421 11:08:58 -1818.192800 6.4733 BFGS: 422 11:08:58 -1818.262146 6.5223 BFGS: 423 11:08:59 -1818.330336 6.5710 BFGS: 424 11:08:59 -1818.397433 6.6204 BFGS: 425 11:09:00 -1818.463624 6.6700 BFGS: 426 11:09:00 -1818.528963 6.7198 BFGS: 427 11:09:01 -1818.593650 6.7703 BFGS: 428 11:09:01 -1818.657734 6.8206 BFGS: 429 11:09:02 -1818.721425 6.8719 BFGS: 430 11:09:02 -1818.784778 6.9228 BFGS: 431 11:09:03 -1818.848007 6.9749 BFGS: 432 11:09:03 -1818.911323 7.0259 BFGS: 433 11:09:04 -1818.974712 7.0787 BFGS: 434 11:09:04 -1819.038489 7.1309 BFGS: 435 11:09:05 -1819.102571 7.1842 BFGS: 436 11:09:05 -1819.167196 7.2385 BFGS: 437 11:09:06 -1819.232477 7.2926 BFGS: 438 11:09:06 -1819.298551 7.3467 BFGS: 439 11:09:06 -1819.365547 7.4013 BFGS: 440 11:09:07 -1819.433669 7.4555 BFGS: 441 11:09:07 -1819.502912 7.5105 BFGS: 442 11:09:08 -1819.573508 7.5665 BFGS: 443 11:09:08 -1819.645644 7.6231 BFGS: 444 11:09:09 -1819.719359 7.6799 BFGS: 445 11:09:09 -1819.794823 7.7357 BFGS: 446 11:09:10 -1819.872249 7.7933 BFGS: 447 11:09:10 -1819.951735 7.8494 BFGS: 448 11:09:10 -1820.033498 7.9078 BFGS: 449 11:09:11 -1820.117677 7.9643 BFGS: 450 11:09:11 -1820.204690 8.0226 BFGS: 451 11:09:11 -1820.294249 8.0791 BFGS: 452 11:09:12 -1820.386913 8.1402 BFGS: 453 11:09:12 -1820.483135 8.1983 BFGS: 454 11:09:13 -1820.583467 8.2580 BFGS: 455 11:09:13 -1820.688594 8.3169 BFGS: 456 11:09:13 -1820.799476 8.3774 BFGS: 457 11:09:14 -1820.915665 8.4365 BFGS: 458 11:09:14 -1821.038644 8.4977 BFGS: 459 11:09:14 -1821.170678 8.5587 BFGS: 460 11:09:15 -1821.313410 8.6221 BFGS: 461 11:09:15 -1821.470608 8.6837 BFGS: 462 11:09:16 -1821.644802 8.7489 BFGS: 463 11:09:16 -1821.844585 8.8147 BFGS: 464 11:09:17 -1822.075742 8.8870 BFGS: 465 11:09:17 -1822.363355 8.9606 BFGS: 466 11:09:18 -1822.747994 9.0516 BFGS: 467 11:09:18 -1823.412441 9.1836 BFGS: 468 11:09:19 -1823.935086 9.2250 BFGS: 469 11:09:20 -1824.182806 9.1924 BFGS: 470 11:09:20 -1824.389074 9.1512 BFGS: 471 11:09:20 -1824.582691 9.1039 BFGS: 472 11:09:21 -1824.766053 9.0550 BFGS: 473 11:09:21 -1824.941550 9.0047 BFGS: 474 11:09:21 -1825.110187 8.9539 BFGS: 475 11:09:22 -1825.272204 8.9027 BFGS: 476 11:09:22 -1825.428468 8.8511 BFGS: 477 11:09:23 -1825.578952 8.7997 BFGS: 478 11:09:23 -1825.724462 8.7479 BFGS: 479 11:09:24 -1825.865284 8.6966 BFGS: 480 11:09:24 -1826.001313 8.6453 BFGS: 481 11:09:25 -1826.133371 8.5933 BFGS: 482 11:09:25 -1826.261688 8.5415 BFGS: 483 11:09:26 -1826.386557 8.4890 BFGS: 484 11:09:26 -1826.508187 8.4362 BFGS: 485 11:09:27 -1826.626581 8.3833 BFGS: 486 11:09:27 -1826.742277 8.3294 BFGS: 487 11:09:28 -1826.855193 8.2760 BFGS: 488 11:09:29 -1826.965883 8.2211 BFGS: 489 11:09:29 -1827.074186 8.1668 BFGS: 490 11:09:30 -1827.180649 8.1113 BFGS: 491 11:09:30 -1827.284947 8.0548 BFGS: 492 11:09:31 -1827.387815 7.9980 BFGS: 493 11:09:31 -1827.488947 7.9403 BFGS: 494 11:09:32 -1827.588865 7.8824 BFGS: 495 11:09:32 -1827.687345 7.8245 BFGS: 496 11:09:33 -1827.784795 7.7652 BFGS: 497 11:09:33 -1827.881129 7.7058 BFGS: 498 11:09:34 -1827.976690 7.6462 BFGS: 499 11:09:34 -1828.071412 7.5851 BFGS: 500 11:09:35 -1828.165582 7.5237 BFGS: 501 11:09:35 -1828.259153 7.4611 BFGS: 502 11:09:35 -1828.352436 7.3972 BFGS: 503 11:09:35 -1828.445334 7.3327 BFGS: 504 11:09:35 -1828.538116 7.2669 BFGS: 505 11:09:36 -1828.630864 7.2007 BFGS: 506 11:09:36 -1828.723613 7.1329 BFGS: 507 11:09:36 -1828.816634 7.0640 BFGS: 508 11:09:37 -1828.910082 6.9940 BFGS: 509 11:09:37 -1829.004088 6.9228 BFGS: 510 11:09:38 -1829.098842 6.8503 BFGS: 511 11:09:38 -1829.194510 6.7765 BFGS: 512 11:09:39 -1829.291322 6.7001 BFGS: 513 11:09:39 -1829.389409 6.6231 BFGS: 514 11:09:39 -1829.489067 6.5448 BFGS: 515 11:09:40 -1829.590566 6.4646 BFGS: 516 11:09:40 -1829.694205 6.3826 BFGS: 517 11:09:41 -1829.800304 6.2991 BFGS: 518 11:09:41 -1829.909299 6.2138 BFGS: 519 11:09:42 -1830.021438 6.1255 BFGS: 520 11:09:42 -1830.137426 6.0361 BFGS: 521 11:09:42 -1830.257246 5.9426 BFGS: 522 11:09:42 -1830.381908 5.8468 BFGS: 523 11:09:43 -1830.512008 5.7470 BFGS: 524 11:09:43 -1830.648163 5.6436 BFGS: 525 11:09:44 -1830.791333 5.5362 BFGS: 526 11:09:45 -1830.942788 5.4242 BFGS: 527 11:09:45 -1831.103746 5.3069 BFGS: 528 11:09:46 -1831.275904 5.1852 BFGS: 529 11:09:46 -1831.461034 5.0551 BFGS: 530 11:09:46 -1831.661764 4.9171 BFGS: 531 11:09:47 -1831.880856 4.7690 BFGS: 532 11:09:47 -1832.122557 4.6093 BFGS: 533 11:09:48 -1832.392100 4.4342 BFGS: 534 11:09:48 -1832.697656 4.2392 BFGS: 535 11:09:48 -1833.051642 4.0179 BFGS: 536 11:09:49 -1833.396339 3.8063 BFGS: 537 11:09:49 -1833.729714 3.6096 BFGS: 538 11:09:49 -1834.056083 3.4245 BFGS: 539 11:09:50 -1834.378591 3.2512 BFGS: 540 11:09:50 -1834.699778 3.0886 BFGS: 541 11:09:51 -1835.021528 2.9377 BFGS: 542 11:09:51 -1835.345374 2.7937 BFGS: 543 11:09:51 -1835.672032 2.6579 BFGS: 544 11:09:52 -1836.002269 2.5299 BFGS: 545 11:09:52 -1836.336424 2.4090 BFGS: 546 11:09:53 -1836.674754 2.2936 BFGS: 547 11:09:53 -1837.017575 2.1839 BFGS: 548 11:09:54 -1837.364801 2.2057 BFGS: 549 11:09:54 -1837.716435 2.2617 BFGS: 550 11:09:55 -1838.069877 2.3120 BFGS: 551 11:09:55 -1838.404196 2.3543 BFGS: 552 11:09:55 -1838.723263 2.3900 BFGS: 553 11:09:56 -1839.029888 2.4197 BFGS: 554 11:09:56 -1839.326124 2.4453 BFGS: 555 11:09:56 -1839.613631 2.4675 BFGS: 556 11:09:57 -1839.893642 2.4849 BFGS: 557 11:09:57 -1840.167127 2.4999 BFGS: 558 11:09:58 -1840.434753 2.5119 BFGS: 559 11:09:58 -1840.697204 2.5214 BFGS: 560 11:09:59 -1840.955023 2.5303 BFGS: 561 11:09:59 -1841.208781 2.5356 BFGS: 562 11:10:00 -1841.458582 2.5405 BFGS: 563 11:10:00 -1841.704856 2.5416 BFGS: 564 11:10:01 -1841.947956 2.5412 BFGS: 565 11:10:01 -1842.188164 2.5393 BFGS: 566 11:10:02 -1842.425650 2.5372 BFGS: 567 11:10:02 -1842.660238 2.5325 BFGS: 568 11:10:02 -1842.892425 2.5267 BFGS: 569 11:10:03 -1843.122160 2.5192 BFGS: 570 11:10:03 -1843.349595 2.5111 BFGS: 571 11:10:03 -1843.574764 2.5020 BFGS: 572 11:10:04 -1843.797737 2.4918 BFGS: 573 11:10:04 -1844.018592 2.4806 BFGS: 574 11:10:05 -1844.237387 2.4685 BFGS: 575 11:10:05 -1844.454174 2.4555 BFGS: 576 11:10:06 -1844.669019 2.4416 BFGS: 577 11:10:06 -1844.881986 2.4269 BFGS: 578 11:10:07 -1845.093099 2.4127 BFGS: 579 11:10:07 -1845.302434 2.3986 BFGS: 580 11:10:08 -1845.509656 2.3814 BFGS: 581 11:10:08 -1845.715271 2.3640 BFGS: 582 11:10:08 -1845.919095 2.3459 BFGS: 583 11:10:09 -1846.121182 2.3272 BFGS: 584 11:10:09 -1846.321518 2.3080 BFGS: 585 11:10:10 -1846.520131 2.2882 BFGS: 586 11:10:10 -1846.717028 2.2680 BFGS: 587 11:10:10 -1846.912317 2.2487 BFGS: 588 11:10:11 -1847.105895 2.2275 BFGS: 589 11:10:11 -1847.297866 2.2064 BFGS: 590 11:10:12 -1847.488513 2.1872 BFGS: 591 11:10:12 -1847.677297 2.1646 BFGS: 592 11:10:13 -1847.864686 2.1420 BFGS: 593 11:10:14 -1848.050551 2.1209 BFGS: 594 11:10:14 -1848.234934 2.0966 BFGS: 595 11:10:14 -1848.418007 2.0735 BFGS: 596 11:10:15 -1848.599437 2.0499 BFGS: 597 11:10:15 -1848.779386 2.0263 BFGS: 598 11:10:16 -1848.957809 2.0024 BFGS: 599 11:10:16 -1849.134759 1.9784 BFGS: 600 11:10:17 -1849.310322 1.9558 BFGS: 601 11:10:17 -1849.484272 1.9312 BFGS: 602 11:10:18 -1849.656936 1.9068 BFGS: 603 11:10:18 -1849.828430 1.8980 BFGS: 604 11:10:19 -1849.998400 1.8728 BFGS: 605 11:10:19 -1850.167468 1.8515 BFGS: 606 11:10:19 -1850.335236 1.8258 BFGS: 607 11:10:20 -1850.502196 1.8012 BFGS: 608 11:10:20 -1850.668132 1.7788 BFGS: 609 11:10:21 -1850.832947 1.7542 BFGS: 610 11:10:21 -1850.997001 1.7305 BFGS: 611 11:10:21 -1851.160193 1.7075 BFGS: 612 11:10:22 -1851.322720 1.6846 BFGS: 613 11:10:22 -1851.484541 1.6650 BFGS: 614 11:10:23 -1851.645717 1.6436 BFGS: 615 11:10:23 -1851.806310 1.6216 BFGS: 616 11:10:23 -1851.966505 1.5996 BFGS: 617 11:10:24 -1852.126374 1.5784 BFGS: 618 11:10:24 -1852.285965 1.5580 BFGS: 619 11:10:25 -1852.445338 1.5391 BFGS: 620 11:10:25 -1852.604383 1.5211 BFGS: 621 11:10:25 -1852.763291 1.5017 BFGS: 622 11:10:26 -1852.922107 1.4827 BFGS: 623 11:10:26 -1853.080960 1.4651 BFGS: 624 11:10:27 -1853.239863 1.4471 BFGS: 625 11:10:27 -1853.398811 1.4303 BFGS: 626 11:10:28 -1853.557939 1.4124 BFGS: 627 11:10:28 -1853.717183 1.3971 BFGS: 628 11:10:29 -1853.876488 1.3831 BFGS: 629 11:10:29 -1854.035876 1.3695 BFGS: 630 11:10:30 -1854.195235 1.3542 BFGS: 631 11:10:30 -1854.354455 1.3391 BFGS: 632 11:10:31 -1854.513719 1.3259 BFGS: 633 11:10:31 -1854.672778 1.3110 BFGS: 634 11:10:31 -1854.831794 1.2973 BFGS: 635 11:10:32 -1854.990418 1.2832 BFGS: 636 11:10:32 -1855.148563 1.2686 BFGS: 637 11:10:33 -1855.306077 1.2567 BFGS: 638 11:10:33 -1855.462762 1.2437 BFGS: 639 11:10:34 -1855.618526 1.2290 BFGS: 640 11:10:34 -1855.773564 1.2140 BFGS: 641 11:10:35 -1855.927167 1.2006 BFGS: 642 11:10:35 -1856.079233 1.1848 BFGS: 643 11:10:35 -1856.229517 1.1713 BFGS: 644 11:10:36 -1856.377742 1.1563 BFGS: 645 11:10:37 -1856.523792 1.1421 BFGS: 646 11:10:37 -1856.667450 1.1252 BFGS: 647 11:10:37 -1856.808522 1.1099 BFGS: 648 11:10:38 -1856.946726 1.0934 BFGS: 649 11:10:38 -1857.081733 1.0768 BFGS: 650 11:10:39 -1857.213465 1.0596 BFGS: 651 11:10:39 -1857.341434 1.0411 BFGS: 652 11:10:39 -1857.465668 1.0223 BFGS: 653 11:10:39 -1857.585882 1.0031 BFGS: 654 11:10:39 -1857.701895 0.9812 BFGS: 655 11:10:39 -1857.813558 0.9591 BFGS: 656 11:10:40 -1857.920670 0.9354 BFGS: 657 11:10:40 -1858.023271 0.9135 BFGS: 658 11:10:40 -1858.121215 0.8891 BFGS: 659 11:10:40 -1858.214374 0.8626 BFGS: 660 11:10:40 -1858.302724 0.8347 BFGS: 661 11:10:40 -1858.386270 0.8077 BFGS: 662 11:10:40 -1858.464929 0.7794 BFGS: 663 11:10:40 -1858.538769 0.7482 BFGS: 664 11:10:41 -1858.607800 0.7151 BFGS: 665 11:10:41 -1858.672009 0.6808 BFGS: 666 11:10:41 -1858.731474 0.6464 BFGS: 667 11:10:41 -1858.786173 0.6101 BFGS: 668 11:10:41 -1858.836233 0.5719 BFGS: 669 11:10:41 -1858.881703 0.5355 BFGS: 670 11:10:41 -1858.923012 0.4986 BFGS: 671 11:10:41 -1858.959854 0.4568 BFGS: 672 11:10:41 -1858.992446 0.4123 BFGS: 673 11:10:42 -1859.020914 0.3670 BFGS: 674 11:10:42 -1859.045446 0.3196 BFGS: 675 11:10:42 -1859.066211 0.2719 BFGS: 676 11:10:42 -1859.083479 0.2209 BFGS: 677 11:10:42 -1859.097579 0.1882 BFGS: 678 11:10:42 -1859.109050 0.1609 BFGS: 679 11:10:42 -1859.118648 0.1469 BFGS: 680 11:10:42 -1859.127869 0.1857 BFGS: 681 11:10:42 -1859.136524 0.1388 BFGS: 682 11:10:43 -1859.146805 0.1339 BFGS: 683 11:10:43 -1859.152454 0.0686 BFGS: 684 11:10:43 -1859.153882 0.0680 BFGS: 685 11:10:43 -1859.154604 0.0624 BFGS: 686 11:10:43 -1859.156170 0.0675 BFGS: 687 11:10:43 -1859.158312 0.0802 BFGS: 688 11:10:43 -1859.160995 0.0834 BFGS: 689 11:10:43 -1859.163703 0.0694 BFGS: 690 11:10:43 -1859.166236 0.0689 BFGS: 691 11:10:43 -1859.169596 0.0710 BFGS: 692 11:10:43 -1859.172788 0.0850 BFGS: 693 11:10:44 -1859.175752 0.0829 BFGS: 694 11:10:44 -1859.178416 0.0707 BFGS: 695 11:10:44 -1859.180422 0.0483 BFGS: 696 11:10:44 -1859.181784 0.0264 BFGS: 697 11:10:44 -1859.182361 0.0218 BFGS: 698 11:10:44 -1859.182551 0.0105 BFGS: 699 11:10:44 -1859.182601 0.0058 BFGS: 700 11:10:44 -1859.182612 0.0046 BFGS: 701 11:10:44 -1859.182615 0.0042 BFGS: 702 11:10:45 -1859.182617 0.0040 BFGS: 703 11:10:45 -1859.182619 0.0031 BFGS: 704 11:10:45 -1859.182620 0.0018 BFGS: 705 11:10:45 -1859.182621 0.0013 BFGS: 706 11:10:45 -1859.182622 0.0006 BFGS: 707 11:10:45 -1859.182622 0.0002 BFGS: 708 11:10:45 -1859.182622 0.0001 BFGS: 709 11:10:45 -1859.182622 0.0000 BFGS: 710 11:10:45 -1859.182622 0.0000 BFGS: 711 11:10:45 -1859.182622 0.0000 BFGS: 712 11:10:46 -1859.182622 0.0000 BFGS: 713 11:10:46 -1859.182622 0.0000 BFGS: 714 11:10:46 -1859.182622 0.0000 BFGS: 715 11:10:46 -1859.182622 0.0000 BFGS: 716 11:10:46 -1859.182622 0.0000 BFGS: 717 11:10:46 -1859.182622 0.0000 BFGS: 718 11:10:46 -1859.182622 0.0000 BFGS: 719 11:10:46 -1859.182622 0.0000 BFGS: 720 11:10:46 -1859.182622 0.0000 Minimization converged after 720 steps. Maximum force component: 8.36348297846375e-09 eV/Angstrom Maximum stress component: 8.845532281373723e-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 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.43877492e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.02142733e-32 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([[12.850465501991668, 4.7330285463488484e-17, -6.194992109122883e-36], [-4.733028546348843e-17, 12.850465501991671, 1.3937114721153175e-18], [-1.9056088944459106e-35, 1.3441397169019668e-18, 8.262423077048059]]) forces = [[-5.06861492e-30 -2.02744597e-29 3.25895127e-30] [-2.53430746e-30 -1.01372298e-29 -6.11053364e-31] [-5.06861492e-30 -1.01372298e-29 -6.51790255e-30] [-1.01372298e-29 -3.83973511e-47 -6.51790255e-30] [ 1.64429172e-09 -1.69009209e-09 8.64437351e-11] [-1.64429172e-09 1.69009209e-09 8.64437351e-11] [ 1.69009209e-09 1.64429172e-09 8.64437351e-11] [-1.69009209e-09 -1.64429172e-09 8.64437351e-11] [-1.64429172e-09 1.69009209e-09 -8.64437351e-11] [ 1.64429172e-09 -1.69009209e-09 -8.64437351e-11] [-1.69009209e-09 -1.64429172e-09 -8.64437351e-11] [ 1.69009209e-09 1.64429172e-09 -8.64437351e-11] [ 1.64429172e-09 -1.69009209e-09 8.64437351e-11] [-1.64429172e-09 1.69009209e-09 8.64437351e-11] [ 1.69009209e-09 1.64429172e-09 8.64437351e-11] [-1.69009209e-09 -1.64429172e-09 8.64437351e-11] [-1.64429172e-09 1.69009209e-09 -8.64437351e-11] [ 1.64429172e-09 -1.69009209e-09 -8.64437351e-11] [-1.69009209e-09 -1.64429172e-09 -8.64437351e-11] [ 1.69009209e-09 1.64429172e-09 -8.64437351e-11] [ 1.74906484e-09 1.82118229e-09 -2.49093305e-09] [-1.74906484e-09 -1.82118229e-09 -2.49093305e-09] [-1.82118229e-09 1.74906484e-09 -2.49093305e-09] [ 1.82118229e-09 -1.74906484e-09 -2.49093305e-09] [-1.74906484e-09 -1.82118229e-09 2.49093305e-09] [ 1.74906484e-09 1.82118229e-09 2.49093305e-09] [ 1.82118229e-09 -1.74906484e-09 2.49093305e-09] [-1.82118229e-09 1.74906484e-09 2.49093305e-09] [ 1.74906484e-09 1.82118229e-09 -2.49093305e-09] [-1.74906484e-09 -1.82118229e-09 -2.49093305e-09] [-1.82118229e-09 1.74906484e-09 -2.49093305e-09] [ 1.82118229e-09 -1.74906484e-09 -2.49093305e-09] [-1.74906484e-09 -1.82118229e-09 2.49093305e-09] [ 1.74906484e-09 1.82118229e-09 2.49093305e-09] [ 1.82118229e-09 -1.74906484e-09 2.49093305e-09] [-1.82118229e-09 1.74906484e-09 2.49093305e-09] [-2.11823275e-09 2.22860199e-09 1.07818822e-09] [ 2.11823275e-09 -2.22860199e-09 1.07818822e-09] [-2.22860199e-09 -2.11823275e-09 1.07818822e-09] [ 2.22860199e-09 2.11823275e-09 1.07818822e-09] [ 2.11823275e-09 -2.22860199e-09 -1.07818822e-09] [-2.11823275e-09 2.22860199e-09 -1.07818822e-09] [ 2.22860199e-09 2.11823275e-09 -1.07818822e-09] [-2.22860199e-09 -2.11823275e-09 -1.07818822e-09] [-2.11823275e-09 2.22860199e-09 1.07818822e-09] [ 2.11823275e-09 -2.22860199e-09 1.07818822e-09] [-2.22860199e-09 -2.11823275e-09 1.07818822e-09] [ 2.22860199e-09 2.11823275e-09 1.07818822e-09] [ 2.11823275e-09 -2.22860199e-09 -1.07818822e-09] [-2.11823275e-09 2.22860199e-09 -1.07818822e-09] [ 2.22860199e-09 2.11823275e-09 -1.07818822e-09] [-2.22860199e-09 -2.11823275e-09 -1.07818822e-09] [ 8.39976362e-10 3.60790077e-09 -7.90106316e-09] [-8.39976362e-10 -3.60790077e-09 -7.90106316e-09] [-3.60790077e-09 8.39976362e-10 -7.90106316e-09] [ 3.60790077e-09 -8.39976362e-10 -7.90106316e-09] [-8.39976362e-10 -3.60790077e-09 7.90106316e-09] [ 8.39976362e-10 3.60790077e-09 7.90106316e-09] [ 3.60790077e-09 -8.39976362e-10 7.90106316e-09] [-3.60790077e-09 8.39976362e-10 7.90106316e-09] [ 8.39976362e-10 3.60790077e-09 -7.90106316e-09] [-8.39976362e-10 -3.60790077e-09 -7.90106316e-09] [-3.60790077e-09 8.39976362e-10 -7.90106316e-09] [ 3.60790077e-09 -8.39976362e-10 -7.90106316e-09] [-8.39976362e-10 -3.60790077e-09 7.90106316e-09] [ 8.39976362e-10 3.60790077e-09 7.90106316e-09] [ 3.60790077e-09 -8.39976362e-10 7.90106316e-09] [-3.60790077e-09 8.39976362e-10 7.90106316e-09] [ 2.15534019e-09 1.08672978e-09 7.32464587e-09] [-2.15534019e-09 -1.08672978e-09 7.32464587e-09] [-1.08672978e-09 2.15534019e-09 7.32464587e-09] [ 1.08672978e-09 -2.15534019e-09 7.32464587e-09] [-2.15534019e-09 -1.08672978e-09 -7.32464587e-09] [ 2.15534019e-09 1.08672978e-09 -7.32464587e-09] [ 1.08672978e-09 -2.15534019e-09 -7.32464587e-09] [-1.08672978e-09 2.15534019e-09 -7.32464587e-09] [ 2.15534019e-09 1.08672978e-09 7.32464587e-09] [-2.15534019e-09 -1.08672978e-09 7.32464587e-09] [-1.08672978e-09 2.15534019e-09 7.32464587e-09] [ 1.08672978e-09 -2.15534019e-09 7.32464587e-09] [-2.15534019e-09 -1.08672978e-09 -7.32464587e-09] [ 2.15534019e-09 1.08672978e-09 -7.32464587e-09] [ 1.08672978e-09 -2.15534019e-09 -7.32464587e-09] [-1.08672978e-09 2.15534019e-09 -7.32464587e-09] [ 3.63694324e-09 2.82120123e-09 -2.33790226e-09] [-3.63694324e-09 -2.82120123e-09 -2.33790226e-09] [-2.82120123e-09 3.63694324e-09 -2.33790226e-09] [ 2.82120123e-09 -3.63694324e-09 -2.33790226e-09] [-3.63694324e-09 -2.82120123e-09 2.33790226e-09] [ 3.63694324e-09 2.82120123e-09 2.33790226e-09] [ 2.82120123e-09 -3.63694324e-09 2.33790226e-09] [-2.82120123e-09 3.63694324e-09 2.33790226e-09] [ 3.63694324e-09 2.82120123e-09 -2.33790226e-09] [-3.63694324e-09 -2.82120123e-09 -2.33790226e-09] [-2.82120123e-09 3.63694324e-09 -2.33790226e-09] [ 2.82120123e-09 -3.63694324e-09 -2.33790226e-09] [-3.63694324e-09 -2.82120123e-09 2.33790226e-09] [ 3.63694324e-09 2.82120123e-09 2.33790226e-09] [ 2.82120123e-09 -3.63694324e-09 2.33790226e-09] [-2.82120123e-09 3.63694324e-09 2.33790226e-09] [ 2.47700039e-09 8.36348298e-09 5.79735640e-10] [-2.47700039e-09 -8.36348298e-09 5.79735640e-10] [-8.36348298e-09 2.47700039e-09 5.79735640e-10] [ 8.36348298e-09 -2.47700039e-09 5.79735640e-10] [-2.47700039e-09 -8.36348298e-09 -5.79735640e-10] [ 2.47700039e-09 8.36348298e-09 -5.79735640e-10] [ 8.36348298e-09 -2.47700039e-09 -5.79735640e-10] [-8.36348298e-09 2.47700039e-09 -5.79735640e-10] [ 2.47700039e-09 8.36348298e-09 5.79735640e-10] [-2.47700039e-09 -8.36348298e-09 5.79735640e-10] [-8.36348298e-09 2.47700039e-09 5.79735640e-10] [ 8.36348298e-09 -2.47700039e-09 5.79735640e-10] [-2.47700039e-09 -8.36348298e-09 -5.79735640e-10] [ 2.47700039e-09 8.36348298e-09 -5.79735640e-10] [ 8.36348298e-09 -2.47700039e-09 -5.79735640e-10] [-8.36348298e-09 2.47700039e-09 -5.79735640e-10]] stress = [8.84553228e-11 8.84553228e-11 4.72337459e-11 1.28830383e-29 1.59239053e-46 2.44586608e-30] energy per atom = -16.027436395901997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0