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 17:03:50 -1394.628480 14.0350 BFGS: 1 17:03:51 -1399.965606 14.0971 BFGS: 2 17:03:51 -1404.208910 14.1207 BFGS: 3 17:03:52 -1408.144960 14.1358 BFGS: 4 17:03:52 -1411.940682 14.1472 BFGS: 5 17:03:52 -1415.657143 14.1545 BFGS: 6 17:03:52 -1419.313134 14.1611 BFGS: 7 17:03:53 -1422.911925 14.1639 BFGS: 8 17:03:53 -1426.450953 14.1601 BFGS: 9 17:03:54 -1429.922591 14.1499 BFGS: 10 17:03:54 -1433.315767 14.1372 BFGS: 11 17:03:55 -1436.624638 14.1247 BFGS: 12 17:03:55 -1439.848458 14.1108 BFGS: 13 17:03:56 -1442.990591 14.0961 BFGS: 14 17:03:56 -1446.055809 14.0810 BFGS: 15 17:03:56 -1449.049357 14.0664 BFGS: 16 17:03:56 -1451.978716 14.0519 BFGS: 17 17:03:57 -1454.848731 14.0384 BFGS: 18 17:03:57 -1457.666062 14.0279 BFGS: 19 17:03:58 -1460.437638 14.0167 BFGS: 20 17:03:58 -1463.168056 14.0062 BFGS: 21 17:03:59 -1465.861611 13.9975 BFGS: 22 17:04:00 -1468.523722 13.9897 BFGS: 23 17:04:00 -1471.157870 13.9821 BFGS: 24 17:04:01 -1473.767154 13.9754 BFGS: 25 17:04:01 -1476.354448 13.9724 BFGS: 26 17:04:02 -1478.922441 13.9688 BFGS: 27 17:04:02 -1481.474633 13.9665 BFGS: 28 17:04:02 -1484.011104 13.9622 BFGS: 29 17:04:03 -1486.534855 13.9596 BFGS: 30 17:04:03 -1489.045924 13.9560 BFGS: 31 17:04:04 -1491.546026 13.9529 BFGS: 32 17:04:04 -1494.035551 13.9499 BFGS: 33 17:04:04 -1496.514983 13.9493 BFGS: 34 17:04:05 -1498.983587 13.9494 BFGS: 35 17:04:05 -1501.441933 13.9471 BFGS: 36 17:04:06 -1503.889910 13.9457 BFGS: 37 17:04:06 -1506.326817 13.9433 BFGS: 38 17:04:06 -1508.752042 13.9404 BFGS: 39 17:04:07 -1511.165225 13.9378 BFGS: 40 17:04:07 -1513.564823 13.9372 BFGS: 41 17:04:08 -1515.949047 13.9340 BFGS: 42 17:04:08 -1518.318185 13.9308 BFGS: 43 17:04:08 -1520.670260 13.9285 BFGS: 44 17:04:09 -1523.004442 13.9244 BFGS: 45 17:04:09 -1525.319136 13.9209 BFGS: 46 17:04:09 -1527.613025 13.9175 BFGS: 47 17:04:10 -1529.884706 13.9121 BFGS: 48 17:04:10 -1532.133659 13.9061 BFGS: 49 17:04:10 -1534.358996 13.8994 BFGS: 50 17:04:11 -1536.560234 13.8933 BFGS: 51 17:04:11 -1538.736708 13.8849 BFGS: 52 17:04:12 -1540.888465 13.8764 BFGS: 53 17:04:12 -1543.016081 13.8684 BFGS: 54 17:04:13 -1545.118125 13.8590 BFGS: 55 17:04:13 -1547.194679 13.8486 BFGS: 56 17:04:14 -1549.245996 13.8367 BFGS: 57 17:04:14 -1551.272804 13.8241 BFGS: 58 17:04:15 -1553.275935 13.8110 BFGS: 59 17:04:15 -1555.256157 13.7974 BFGS: 60 17:04:15 -1557.214417 13.7850 BFGS: 61 17:04:15 -1559.150251 13.7702 BFGS: 62 17:04:15 -1561.065309 13.7541 BFGS: 63 17:04:16 -1562.959914 13.7388 BFGS: 64 17:04:16 -1564.834253 13.7215 BFGS: 65 17:04:16 -1566.690439 13.7040 BFGS: 66 17:04:17 -1568.528627 13.6868 BFGS: 67 17:04:17 -1570.349904 13.6690 BFGS: 68 17:04:18 -1572.154933 13.6504 BFGS: 69 17:04:18 -1573.944343 13.6301 BFGS: 70 17:04:18 -1575.718609 13.6096 BFGS: 71 17:04:18 -1577.478667 13.5883 BFGS: 72 17:04:18 -1579.224746 13.5666 BFGS: 73 17:04:18 -1580.957435 13.5445 BFGS: 74 17:04:19 -1582.677844 13.5233 BFGS: 75 17:04:19 -1584.386707 13.5013 BFGS: 76 17:04:19 -1586.083723 13.4797 BFGS: 77 17:04:19 -1587.769587 13.4560 BFGS: 78 17:04:20 -1589.444923 13.4318 BFGS: 79 17:04:20 -1591.109934 13.4073 BFGS: 80 17:04:20 -1592.765249 13.3825 BFGS: 81 17:04:20 -1594.411074 13.3579 BFGS: 82 17:04:21 -1596.048238 13.3325 BFGS: 83 17:04:21 -1597.676457 13.3068 BFGS: 84 17:04:21 -1599.296633 13.2807 BFGS: 85 17:04:22 -1600.908893 13.2547 BFGS: 86 17:04:22 -1602.513288 13.2302 BFGS: 87 17:04:22 -1604.109346 13.2031 BFGS: 88 17:04:22 -1605.697994 13.1760 BFGS: 89 17:04:23 -1607.279753 13.1508 BFGS: 90 17:04:23 -1608.854357 13.1247 BFGS: 91 17:04:24 -1610.421941 13.0964 BFGS: 92 17:04:24 -1611.983020 13.0679 BFGS: 93 17:04:24 -1613.537796 13.0392 BFGS: 94 17:04:25 -1615.086406 13.0101 BFGS: 95 17:04:25 -1616.629039 12.9811 BFGS: 96 17:04:26 -1618.166120 12.9516 BFGS: 97 17:04:26 -1619.697551 12.9223 BFGS: 98 17:04:26 -1621.223374 12.8925 BFGS: 99 17:04:27 -1622.743856 12.8623 BFGS: 100 17:04:27 -1624.259012 12.8316 BFGS: 101 17:04:27 -1625.768968 12.8009 BFGS: 102 17:04:28 -1627.274218 12.7696 BFGS: 103 17:04:28 -1628.774720 12.7393 BFGS: 104 17:04:29 -1630.270337 12.7077 BFGS: 105 17:04:29 -1631.761125 12.6758 BFGS: 106 17:04:29 -1633.247178 12.6446 BFGS: 107 17:04:30 -1634.728505 12.6123 BFGS: 108 17:04:30 -1636.205190 12.5808 BFGS: 109 17:04:30 -1637.677177 12.5482 BFGS: 110 17:04:31 -1639.144608 12.5169 BFGS: 111 17:04:31 -1640.607485 12.4840 BFGS: 112 17:04:32 -1642.065583 12.4505 BFGS: 113 17:04:32 -1643.519208 12.4177 BFGS: 114 17:04:33 -1644.968197 12.3846 BFGS: 115 17:04:33 -1646.412398 12.3503 BFGS: 116 17:04:34 -1647.851958 12.3157 BFGS: 117 17:04:34 -1649.286798 12.2808 BFGS: 118 17:04:34 -1650.716879 12.2456 BFGS: 119 17:04:35 -1652.142190 12.2117 BFGS: 120 17:04:35 -1653.562763 12.1769 BFGS: 121 17:04:36 -1654.978663 12.1417 BFGS: 122 17:04:36 -1656.389515 12.1050 BFGS: 123 17:04:36 -1657.795390 12.0687 BFGS: 124 17:04:37 -1659.195999 12.0314 BFGS: 125 17:04:37 -1660.591519 11.9968 BFGS: 126 17:04:38 -1661.981556 11.9594 BFGS: 127 17:04:38 -1663.366682 11.9229 BFGS: 128 17:04:39 -1664.745936 11.8842 BFGS: 129 17:04:39 -1666.119530 11.8466 BFGS: 130 17:04:39 -1667.487020 11.8073 BFGS: 131 17:04:39 -1668.848893 11.7692 BFGS: 132 17:04:40 -1670.204739 11.7288 BFGS: 133 17:04:40 -1671.554633 11.6912 BFGS: 134 17:04:41 -1672.898407 11.6505 BFGS: 135 17:04:41 -1674.235699 11.6128 BFGS: 136 17:04:41 -1675.565847 11.5726 BFGS: 137 17:04:42 -1676.888868 11.5347 BFGS: 138 17:04:42 -1678.204362 11.4944 BFGS: 139 17:04:43 -1679.512779 11.4534 BFGS: 140 17:04:43 -1680.813852 11.4115 BFGS: 141 17:04:43 -1682.107442 11.3696 BFGS: 142 17:04:44 -1683.393209 11.3273 BFGS: 143 17:04:44 -1684.671017 11.2870 BFGS: 144 17:04:45 -1685.940161 11.2440 BFGS: 145 17:04:45 -1687.200913 11.2029 BFGS: 146 17:04:45 -1688.452997 11.1592 BFGS: 147 17:04:46 -1689.696337 11.1165 BFGS: 148 17:04:46 -1690.930937 11.0745 BFGS: 149 17:04:46 -1692.155955 11.0312 BFGS: 150 17:04:47 -1693.372122 10.9866 BFGS: 151 17:04:47 -1694.579441 10.9461 BFGS: 152 17:04:47 -1695.777423 10.9006 BFGS: 153 17:04:48 -1696.965887 10.8549 BFGS: 154 17:04:48 -1698.145123 10.8090 BFGS: 155 17:04:48 -1699.314981 10.7636 BFGS: 156 17:04:49 -1700.475609 10.7176 BFGS: 157 17:04:49 -1701.626520 10.6706 BFGS: 158 17:04:49 -1702.767728 10.6247 BFGS: 159 17:04:49 -1703.898995 10.5787 BFGS: 160 17:04:50 -1705.020474 10.5334 BFGS: 161 17:04:50 -1706.131682 10.4854 BFGS: 162 17:04:50 -1707.232954 10.4375 BFGS: 163 17:04:51 -1708.324135 10.3893 BFGS: 164 17:04:51 -1709.405415 10.3410 BFGS: 165 17:04:51 -1710.476530 10.2928 BFGS: 166 17:04:52 -1711.537505 10.2441 BFGS: 167 17:04:52 -1712.588322 10.1945 BFGS: 168 17:04:52 -1713.629105 10.1454 BFGS: 169 17:04:53 -1714.660028 10.0966 BFGS: 170 17:04:53 -1715.681172 10.0472 BFGS: 171 17:04:54 -1716.692146 9.9966 BFGS: 172 17:04:54 -1717.693095 9.9468 BFGS: 173 17:04:54 -1718.684035 9.8979 BFGS: 174 17:04:55 -1719.665086 9.8497 BFGS: 175 17:04:55 -1720.635975 9.7979 BFGS: 176 17:04:55 -1721.597041 9.7476 BFGS: 177 17:04:56 -1722.548241 9.6952 BFGS: 178 17:04:56 -1723.489804 9.6452 BFGS: 179 17:04:56 -1724.421974 9.5947 BFGS: 180 17:04:57 -1725.344402 9.5438 BFGS: 181 17:04:57 -1726.257243 9.4930 BFGS: 182 17:04:57 -1727.160626 9.4422 BFGS: 183 17:04:58 -1728.054545 9.3892 BFGS: 184 17:04:58 -1728.939074 9.3387 BFGS: 185 17:04:58 -1729.814322 9.2868 BFGS: 186 17:04:59 -1730.680212 9.2340 BFGS: 187 17:04:59 -1731.537059 9.1828 BFGS: 188 17:05:00 -1732.384522 9.1292 BFGS: 189 17:05:00 -1733.223090 9.0768 BFGS: 190 17:05:00 -1734.052634 9.0234 BFGS: 191 17:05:01 -1734.873531 8.9705 BFGS: 192 17:05:01 -1735.685483 8.9158 BFGS: 193 17:05:01 -1736.488871 8.8634 BFGS: 194 17:05:02 -1737.283338 8.8085 BFGS: 195 17:05:02 -1738.069463 8.7589 BFGS: 196 17:05:02 -1738.846845 8.7035 BFGS: 197 17:05:03 -1739.615987 8.6510 BFGS: 198 17:05:03 -1740.376898 8.5960 BFGS: 199 17:05:04 -1741.129628 8.5431 BFGS: 200 17:05:04 -1741.874107 8.4877 BFGS: 201 17:05:04 -1742.610541 8.4351 BFGS: 202 17:05:05 -1743.338883 8.3813 BFGS: 203 17:05:05 -1744.059375 8.3269 BFGS: 204 17:05:05 -1744.771930 8.2717 BFGS: 205 17:05:05 -1745.476734 8.2170 BFGS: 206 17:05:06 -1746.173766 8.1614 BFGS: 207 17:05:06 -1746.863239 8.1091 BFGS: 208 17:05:06 -1747.544964 8.0534 BFGS: 209 17:05:07 -1748.219134 7.9983 BFGS: 210 17:05:08 -1748.885910 7.9428 BFGS: 211 17:05:08 -1749.545244 7.8874 BFGS: 212 17:05:08 -1750.197385 7.8337 BFGS: 213 17:05:09 -1750.842078 7.7779 BFGS: 214 17:05:09 -1751.479786 7.7229 BFGS: 215 17:05:09 -1752.110482 7.6671 BFGS: 216 17:05:09 -1752.734268 7.6120 BFGS: 217 17:05:10 -1753.351044 7.5559 BFGS: 218 17:05:10 -1753.961086 7.5009 BFGS: 219 17:05:10 -1754.564275 7.4448 BFGS: 220 17:05:10 -1755.160892 7.3900 BFGS: 221 17:05:11 -1755.751029 7.3341 BFGS: 222 17:05:11 -1756.334708 7.2796 BFGS: 223 17:05:11 -1756.911918 7.2236 BFGS: 224 17:05:11 -1757.482805 7.1690 BFGS: 225 17:05:11 -1758.047343 7.1130 BFGS: 226 17:05:11 -1758.605780 7.0599 BFGS: 227 17:05:11 -1759.157974 7.0041 BFGS: 228 17:05:11 -1759.704274 6.9499 BFGS: 229 17:05:11 -1760.244550 6.8943 BFGS: 230 17:05:11 -1760.779058 6.8410 BFGS: 231 17:05:12 -1761.307815 6.7880 BFGS: 232 17:05:12 -1761.831207 6.7370 BFGS: 233 17:05:12 -1762.348928 6.6820 BFGS: 234 17:05:12 -1762.861176 6.6288 BFGS: 235 17:05:12 -1763.367968 6.5744 BFGS: 236 17:05:12 -1763.869455 6.5212 BFGS: 237 17:05:12 -1764.365745 6.4672 BFGS: 238 17:05:13 -1764.856885 6.4145 BFGS: 239 17:05:13 -1765.342998 6.3611 BFGS: 240 17:05:13 -1765.824093 6.3082 BFGS: 241 17:05:14 -1766.300276 6.2566 BFGS: 242 17:05:14 -1766.771778 6.2057 BFGS: 243 17:05:14 -1767.238489 6.1533 BFGS: 244 17:05:14 -1767.700719 6.1050 BFGS: 245 17:05:15 -1768.158424 6.0560 BFGS: 246 17:05:16 -1768.611609 6.0048 BFGS: 247 17:05:16 -1769.060596 5.9544 BFGS: 248 17:05:16 -1769.505290 5.9030 BFGS: 249 17:05:17 -1769.945874 5.8534 BFGS: 250 17:05:17 -1770.382354 5.8026 BFGS: 251 17:05:18 -1770.814974 5.7548 BFGS: 252 17:05:18 -1771.243704 5.7062 BFGS: 253 17:05:19 -1771.668671 5.6581 BFGS: 254 17:05:19 -1772.089922 5.6089 BFGS: 255 17:05:19 -1772.507719 5.5622 BFGS: 256 17:05:19 -1772.921967 5.5141 BFGS: 257 17:05:20 -1773.332914 5.4674 BFGS: 258 17:05:20 -1773.740554 5.4202 BFGS: 259 17:05:20 -1774.145122 5.3742 BFGS: 260 17:05:21 -1774.546621 5.3290 BFGS: 261 17:05:21 -1774.945243 5.2839 BFGS: 262 17:05:21 -1775.340975 5.2390 BFGS: 263 17:05:22 -1775.734057 5.1957 BFGS: 264 17:05:22 -1776.124534 5.1519 BFGS: 265 17:05:23 -1776.512574 5.1105 BFGS: 266 17:05:23 -1776.898231 5.0687 BFGS: 267 17:05:24 -1777.281681 5.0272 BFGS: 268 17:05:24 -1777.663059 4.9877 BFGS: 269 17:05:24 -1778.042390 4.9480 BFGS: 270 17:05:25 -1778.419748 4.9081 BFGS: 271 17:05:25 -1778.795146 4.8682 BFGS: 272 17:05:26 -1779.168829 4.8297 BFGS: 273 17:05:27 -1779.540937 4.7939 BFGS: 274 17:05:27 -1779.911433 4.7568 BFGS: 275 17:05:28 -1780.280320 4.7191 BFGS: 276 17:05:28 -1780.647768 4.6831 BFGS: 277 17:05:29 -1781.013829 4.6473 BFGS: 278 17:05:29 -1781.378711 4.6136 BFGS: 279 17:05:30 -1781.742544 4.5784 BFGS: 280 17:05:30 -1782.105295 4.5446 BFGS: 281 17:05:31 -1782.467049 4.5119 BFGS: 282 17:05:32 -1782.827917 4.4792 BFGS: 283 17:05:32 -1783.187934 4.4467 BFGS: 284 17:05:33 -1783.547184 4.4152 BFGS: 285 17:05:33 -1783.905732 4.3840 BFGS: 286 17:05:34 -1784.263651 4.3536 BFGS: 287 17:05:34 -1784.621007 4.3233 BFGS: 288 17:05:35 -1784.977940 4.2941 BFGS: 289 17:05:35 -1785.334421 4.2654 BFGS: 290 17:05:36 -1785.690525 4.2383 BFGS: 291 17:05:36 -1786.046235 4.2106 BFGS: 292 17:05:37 -1786.401703 4.1860 BFGS: 293 17:05:37 -1786.757088 4.1610 BFGS: 294 17:05:38 -1787.112335 4.1354 BFGS: 295 17:05:38 -1787.467353 4.1095 BFGS: 296 17:05:39 -1787.822317 4.0847 BFGS: 297 17:05:39 -1788.177245 4.0615 BFGS: 298 17:05:39 -1788.532065 4.0370 BFGS: 299 17:05:40 -1788.886924 4.0127 BFGS: 300 17:05:40 -1789.241780 3.9892 BFGS: 301 17:05:40 -1789.596620 3.9656 BFGS: 302 17:05:41 -1789.951404 3.9427 BFGS: 303 17:05:41 -1790.306156 3.9223 BFGS: 304 17:05:42 -1790.661310 3.9002 BFGS: 305 17:05:42 -1791.016387 3.8787 BFGS: 306 17:05:43 -1791.371399 3.8577 BFGS: 307 17:05:43 -1791.726318 3.8355 BFGS: 308 17:05:44 -1792.081174 3.8140 BFGS: 309 17:05:45 -1792.435877 3.7924 BFGS: 310 17:05:45 -1792.790444 3.7710 BFGS: 311 17:05:45 -1793.144830 3.7496 BFGS: 312 17:05:46 -1793.499023 3.7283 BFGS: 313 17:05:46 -1793.853034 3.7067 BFGS: 314 17:05:47 -1794.206823 3.6846 BFGS: 315 17:05:47 -1794.560469 3.6660 BFGS: 316 17:05:48 -1794.914075 3.6456 BFGS: 317 17:05:48 -1795.267444 3.6237 BFGS: 318 17:05:49 -1795.620399 3.6018 BFGS: 319 17:05:49 -1795.972803 3.5795 BFGS: 320 17:05:50 -1796.324610 3.5568 BFGS: 321 17:05:50 -1796.675762 3.5348 BFGS: 322 17:05:51 -1797.026252 3.5110 BFGS: 323 17:05:51 -1797.376030 3.4887 BFGS: 324 17:05:52 -1797.724917 3.4668 BFGS: 325 17:05:52 -1798.072811 3.4428 BFGS: 326 17:05:53 -1798.419689 3.4192 BFGS: 327 17:05:53 -1798.765371 3.3940 BFGS: 328 17:05:54 -1799.109681 3.3684 BFGS: 329 17:05:54 -1799.452853 3.3426 BFGS: 330 17:05:54 -1799.794549 3.3150 BFGS: 331 17:05:55 -1800.134748 3.2894 BFGS: 332 17:05:55 -1800.473226 3.2609 BFGS: 333 17:05:56 -1800.809959 3.2329 BFGS: 334 17:05:56 -1801.144748 3.2033 BFGS: 335 17:05:57 -1801.477639 3.1740 BFGS: 336 17:05:57 -1801.808422 3.1452 BFGS: 337 17:05:58 -1802.137136 3.1148 BFGS: 338 17:05:58 -1802.463514 3.0826 BFGS: 339 17:05:59 -1802.787597 3.0508 BFGS: 340 17:05:59 -1803.109209 3.0172 BFGS: 341 17:06:00 -1803.428341 2.9840 BFGS: 342 17:06:00 -1803.744780 2.9491 BFGS: 343 17:06:00 -1804.058665 2.9319 BFGS: 344 17:06:01 -1804.369809 2.9816 BFGS: 345 17:06:01 -1804.678198 3.0313 BFGS: 346 17:06:01 -1804.983596 3.0804 BFGS: 347 17:06:02 -1805.286023 3.1296 BFGS: 348 17:06:02 -1805.585361 3.1777 BFGS: 349 17:06:03 -1805.881602 3.2263 BFGS: 350 17:06:03 -1806.174758 3.2742 BFGS: 351 17:06:04 -1806.464691 3.3223 BFGS: 352 17:06:04 -1806.751368 3.3698 BFGS: 353 17:06:05 -1807.034798 3.4176 BFGS: 354 17:06:05 -1807.314835 3.4651 BFGS: 355 17:06:06 -1807.591372 3.5122 BFGS: 356 17:06:06 -1807.864447 3.5588 BFGS: 357 17:06:06 -1808.133911 3.6056 BFGS: 358 17:06:07 -1808.399906 3.6518 BFGS: 359 17:06:07 -1808.662526 3.6979 BFGS: 360 17:06:07 -1808.921616 3.7442 BFGS: 361 17:06:08 -1809.177059 3.7895 BFGS: 362 17:06:08 -1809.429052 3.8356 BFGS: 363 17:06:09 -1809.677286 3.8810 BFGS: 364 17:06:09 -1809.922054 3.9267 BFGS: 365 17:06:09 -1810.163010 3.9721 BFGS: 366 17:06:10 -1810.400251 4.0174 BFGS: 367 17:06:10 -1810.633696 4.0634 BFGS: 368 17:06:10 -1810.863431 4.1084 BFGS: 369 17:06:11 -1811.089340 4.1533 BFGS: 370 17:06:11 -1811.311478 4.1977 BFGS: 371 17:06:12 -1811.529830 4.2424 BFGS: 372 17:06:12 -1811.744391 4.2875 BFGS: 373 17:06:12 -1811.955252 4.3321 BFGS: 374 17:06:13 -1812.162458 4.3751 BFGS: 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-1818.528963 6.7198 BFGS: 427 17:06:35 -1818.593650 6.7703 BFGS: 428 17:06:35 -1818.657734 6.8206 BFGS: 429 17:06:35 -1818.721425 6.8719 BFGS: 430 17:06:36 -1818.784778 6.9228 BFGS: 431 17:06:36 -1818.848007 6.9749 BFGS: 432 17:06:37 -1818.911323 7.0259 BFGS: 433 17:06:37 -1818.974712 7.0787 BFGS: 434 17:06:37 -1819.038489 7.1309 BFGS: 435 17:06:38 -1819.102571 7.1842 BFGS: 436 17:06:39 -1819.167196 7.2385 BFGS: 437 17:06:39 -1819.232477 7.2926 BFGS: 438 17:06:40 -1819.298551 7.3467 BFGS: 439 17:06:40 -1819.365547 7.4013 BFGS: 440 17:06:41 -1819.433669 7.4555 BFGS: 441 17:06:41 -1819.502912 7.5105 BFGS: 442 17:06:41 -1819.573508 7.5665 BFGS: 443 17:06:42 -1819.645644 7.6231 BFGS: 444 17:06:42 -1819.719359 7.6799 BFGS: 445 17:06:43 -1819.794823 7.7357 BFGS: 446 17:06:43 -1819.872249 7.7933 BFGS: 447 17:06:44 -1819.951735 7.8494 BFGS: 448 17:06:44 -1820.033498 7.9078 BFGS: 449 17:06:44 -1820.117677 7.9643 BFGS: 450 17:06:45 -1820.204690 8.0226 BFGS: 451 17:06:45 -1820.294249 8.0791 BFGS: 452 17:06:46 -1820.386913 8.1402 BFGS: 453 17:06:46 -1820.483135 8.1983 BFGS: 454 17:06:47 -1820.583467 8.2580 BFGS: 455 17:06:47 -1820.688594 8.3169 BFGS: 456 17:06:48 -1820.799476 8.3774 BFGS: 457 17:06:48 -1820.915665 8.4365 BFGS: 458 17:06:49 -1821.038644 8.4977 BFGS: 459 17:06:49 -1821.170678 8.5587 BFGS: 460 17:06:50 -1821.313410 8.6221 BFGS: 461 17:06:50 -1821.470608 8.6837 BFGS: 462 17:06:51 -1821.644802 8.7489 BFGS: 463 17:06:51 -1821.844585 8.8147 BFGS: 464 17:06:52 -1822.075742 8.8870 BFGS: 465 17:06:52 -1822.363355 8.9606 BFGS: 466 17:06:53 -1822.747994 9.0516 BFGS: 467 17:06:53 -1823.412441 9.1836 BFGS: 468 17:06:54 -1823.935086 9.2250 BFGS: 469 17:06:54 -1824.182806 9.1924 BFGS: 470 17:06:54 -1824.389074 9.1512 BFGS: 471 17:06:54 -1824.582691 9.1039 BFGS: 472 17:06:55 -1824.766053 9.0550 BFGS: 473 17:06:55 -1824.941550 9.0047 BFGS: 474 17:06:55 -1825.110187 8.9539 BFGS: 475 17:06:56 -1825.272204 8.9027 BFGS: 476 17:06:57 -1825.428468 8.8511 BFGS: 477 17:06:57 -1825.578952 8.7997 BFGS: 478 17:06:57 -1825.724462 8.7479 BFGS: 479 17:06:58 -1825.865284 8.6966 BFGS: 480 17:06:58 -1826.001313 8.6453 BFGS: 481 17:06:59 -1826.133371 8.5933 BFGS: 482 17:06:59 -1826.261688 8.5415 BFGS: 483 17:06:59 -1826.386557 8.4890 BFGS: 484 17:07:00 -1826.508187 8.4362 BFGS: 485 17:07:00 -1826.626581 8.3833 BFGS: 486 17:07:01 -1826.742277 8.3294 BFGS: 487 17:07:01 -1826.855193 8.2760 BFGS: 488 17:07:02 -1826.965883 8.2211 BFGS: 489 17:07:02 -1827.074186 8.1668 BFGS: 490 17:07:02 -1827.180649 8.1113 BFGS: 491 17:07:03 -1827.284947 8.0548 BFGS: 492 17:07:03 -1827.387815 7.9980 BFGS: 493 17:07:03 -1827.488947 7.9403 BFGS: 494 17:07:03 -1827.588865 7.8824 BFGS: 495 17:07:04 -1827.687345 7.8245 BFGS: 496 17:07:04 -1827.784795 7.7652 BFGS: 497 17:07:04 -1827.881129 7.7058 BFGS: 498 17:07:04 -1827.976690 7.6462 BFGS: 499 17:07:05 -1828.071412 7.5851 BFGS: 500 17:07:05 -1828.165582 7.5237 BFGS: 501 17:07:05 -1828.259153 7.4611 BFGS: 502 17:07:05 -1828.352436 7.3972 BFGS: 503 17:07:06 -1828.445334 7.3327 BFGS: 504 17:07:06 -1828.538116 7.2669 BFGS: 505 17:07:06 -1828.630864 7.2007 BFGS: 506 17:07:07 -1828.723613 7.1329 BFGS: 507 17:07:07 -1828.816634 7.0640 BFGS: 508 17:07:07 -1828.910082 6.9940 BFGS: 509 17:07:08 -1829.004088 6.9228 BFGS: 510 17:07:08 -1829.098842 6.8503 BFGS: 511 17:07:09 -1829.194510 6.7765 BFGS: 512 17:07:09 -1829.291322 6.7001 BFGS: 513 17:07:09 -1829.389409 6.6231 BFGS: 514 17:07:10 -1829.489067 6.5448 BFGS: 515 17:07:10 -1829.590566 6.4646 BFGS: 516 17:07:10 -1829.694205 6.3826 BFGS: 517 17:07:10 -1829.800304 6.2991 BFGS: 518 17:07:11 -1829.909299 6.2138 BFGS: 519 17:07:11 -1830.021438 6.1255 BFGS: 520 17:07:12 -1830.137427 6.0361 BFGS: 521 17:07:12 -1830.257246 5.9426 BFGS: 522 17:07:13 -1830.381908 5.8468 BFGS: 523 17:07:13 -1830.512008 5.7470 BFGS: 524 17:07:14 -1830.648163 5.6436 BFGS: 525 17:07:14 -1830.791333 5.5362 BFGS: 526 17:07:14 -1830.942788 5.4242 BFGS: 527 17:07:14 -1831.103746 5.3069 BFGS: 528 17:07:15 -1831.275904 5.1852 BFGS: 529 17:07:15 -1831.461034 5.0551 BFGS: 530 17:07:15 -1831.661764 4.9171 BFGS: 531 17:07:15 -1831.880857 4.7690 BFGS: 532 17:07:16 -1832.122558 4.6093 BFGS: 533 17:07:16 -1832.392100 4.4342 BFGS: 534 17:07:16 -1832.697656 4.2392 BFGS: 535 17:07:17 -1833.051643 4.0179 BFGS: 536 17:07:17 -1833.396339 3.8063 BFGS: 537 17:07:17 -1833.729714 3.6096 BFGS: 538 17:07:18 -1834.056083 3.4245 BFGS: 539 17:07:19 -1834.378591 3.2512 BFGS: 540 17:07:19 -1834.699779 3.0886 BFGS: 541 17:07:19 -1835.021528 2.9377 BFGS: 542 17:07:20 -1835.345374 2.7937 BFGS: 543 17:07:20 -1835.672032 2.6579 BFGS: 544 17:07:20 -1836.002269 2.5299 BFGS: 545 17:07:20 -1836.336424 2.4090 BFGS: 546 17:07:21 -1836.674755 2.2936 BFGS: 547 17:07:21 -1837.017575 2.1839 BFGS: 548 17:07:21 -1837.364801 2.2057 BFGS: 549 17:07:21 -1837.716435 2.2617 BFGS: 550 17:07:22 -1838.069877 2.3120 BFGS: 551 17:07:22 -1838.404196 2.3543 BFGS: 552 17:07:22 -1838.723263 2.3900 BFGS: 553 17:07:23 -1839.029888 2.4197 BFGS: 554 17:07:23 -1839.326124 2.4453 BFGS: 555 17:07:23 -1839.613632 2.4675 BFGS: 556 17:07:24 -1839.893642 2.4849 BFGS: 557 17:07:24 -1840.167127 2.4999 BFGS: 558 17:07:25 -1840.434753 2.5119 BFGS: 559 17:07:25 -1840.697204 2.5214 BFGS: 560 17:07:25 -1840.955023 2.5303 BFGS: 561 17:07:26 -1841.208781 2.5356 BFGS: 562 17:07:26 -1841.458582 2.5405 BFGS: 563 17:07:26 -1841.704856 2.5416 BFGS: 564 17:07:26 -1841.947956 2.5412 BFGS: 565 17:07:26 -1842.188164 2.5393 BFGS: 566 17:07:26 -1842.425650 2.5372 BFGS: 567 17:07:27 -1842.660238 2.5325 BFGS: 568 17:07:27 -1842.892425 2.5267 BFGS: 569 17:07:27 -1843.122160 2.5192 BFGS: 570 17:07:27 -1843.349595 2.5111 BFGS: 571 17:07:28 -1843.574764 2.5020 BFGS: 572 17:07:28 -1843.797737 2.4918 BFGS: 573 17:07:28 -1844.018592 2.4806 BFGS: 574 17:07:29 -1844.237387 2.4685 BFGS: 575 17:07:29 -1844.454175 2.4555 BFGS: 576 17:07:30 -1844.669020 2.4416 BFGS: 577 17:07:30 -1844.881986 2.4269 BFGS: 578 17:07:31 -1845.093099 2.4127 BFGS: 579 17:07:31 -1845.302434 2.3986 BFGS: 580 17:07:31 -1845.509656 2.3814 BFGS: 581 17:07:32 -1845.715272 2.3640 BFGS: 582 17:07:32 -1845.919096 2.3459 BFGS: 583 17:07:32 -1846.121183 2.3272 BFGS: 584 17:07:33 -1846.321518 2.3080 BFGS: 585 17:07:33 -1846.520131 2.2882 BFGS: 586 17:07:33 -1846.717028 2.2680 BFGS: 587 17:07:34 -1846.912317 2.2487 BFGS: 588 17:07:34 -1847.105895 2.2275 BFGS: 589 17:07:35 -1847.297866 2.2064 BFGS: 590 17:07:35 -1847.488513 2.1872 BFGS: 591 17:07:35 -1847.677297 2.1646 BFGS: 592 17:07:36 -1847.864686 2.1420 BFGS: 593 17:07:36 -1848.050551 2.1209 BFGS: 594 17:07:37 -1848.234934 2.0966 BFGS: 595 17:07:37 -1848.418008 2.0735 BFGS: 596 17:07:37 -1848.599437 2.0499 BFGS: 597 17:07:37 -1848.779386 2.0263 BFGS: 598 17:07:38 -1848.957810 2.0024 BFGS: 599 17:07:38 -1849.134760 1.9784 BFGS: 600 17:07:38 -1849.310322 1.9558 BFGS: 601 17:07:38 -1849.484272 1.9312 BFGS: 602 17:07:39 -1849.656936 1.9068 BFGS: 603 17:07:39 -1849.828430 1.8980 BFGS: 604 17:07:40 -1849.998400 1.8728 BFGS: 605 17:07:40 -1850.167468 1.8515 BFGS: 606 17:07:40 -1850.335236 1.8258 BFGS: 607 17:07:41 -1850.502196 1.8012 BFGS: 608 17:07:41 -1850.668132 1.7788 BFGS: 609 17:07:41 -1850.832947 1.7542 BFGS: 610 17:07:42 -1850.997001 1.7305 BFGS: 611 17:07:42 -1851.160193 1.7075 BFGS: 612 17:07:42 -1851.322720 1.6846 BFGS: 613 17:07:42 -1851.484541 1.6650 BFGS: 614 17:07:43 -1851.645717 1.6436 BFGS: 615 17:07:43 -1851.806310 1.6216 BFGS: 616 17:07:43 -1851.966505 1.5996 BFGS: 617 17:07:43 -1852.126374 1.5784 BFGS: 618 17:07:44 -1852.285965 1.5580 BFGS: 619 17:07:44 -1852.445338 1.5391 BFGS: 620 17:07:44 -1852.604383 1.5211 BFGS: 621 17:07:45 -1852.763291 1.5017 BFGS: 622 17:07:45 -1852.922107 1.4827 BFGS: 623 17:07:46 -1853.080960 1.4651 BFGS: 624 17:07:46 -1853.239863 1.4471 BFGS: 625 17:07:46 -1853.398811 1.4303 BFGS: 626 17:07:46 -1853.557939 1.4124 BFGS: 627 17:07:47 -1853.717183 1.3971 BFGS: 628 17:07:47 -1853.876488 1.3831 BFGS: 629 17:07:47 -1854.035876 1.3695 BFGS: 630 17:07:48 -1854.195235 1.3542 BFGS: 631 17:07:48 -1854.354455 1.3391 BFGS: 632 17:07:49 -1854.513719 1.3259 BFGS: 633 17:07:49 -1854.672778 1.3110 BFGS: 634 17:07:49 -1854.831794 1.2973 BFGS: 635 17:07:50 -1854.990418 1.2832 BFGS: 636 17:07:50 -1855.148563 1.2686 BFGS: 637 17:07:50 -1855.306077 1.2567 BFGS: 638 17:07:51 -1855.462762 1.2437 BFGS: 639 17:07:51 -1855.618526 1.2290 BFGS: 640 17:07:52 -1855.773564 1.2140 BFGS: 641 17:07:52 -1855.927167 1.2006 BFGS: 642 17:07:52 -1856.079233 1.1848 BFGS: 643 17:07:53 -1856.229517 1.1713 BFGS: 644 17:07:53 -1856.377742 1.1563 BFGS: 645 17:07:54 -1856.523792 1.1421 BFGS: 646 17:07:54 -1856.667450 1.1252 BFGS: 647 17:07:54 -1856.808522 1.1099 BFGS: 648 17:07:54 -1856.946726 1.0934 BFGS: 649 17:07:54 -1857.081733 1.0768 BFGS: 650 17:07:54 -1857.213465 1.0596 BFGS: 651 17:07:55 -1857.341434 1.0411 BFGS: 652 17:07:55 -1857.465668 1.0223 BFGS: 653 17:07:55 -1857.585883 1.0031 BFGS: 654 17:07:55 -1857.701895 0.9812 BFGS: 655 17:07:55 -1857.813558 0.9591 BFGS: 656 17:07:56 -1857.920670 0.9354 BFGS: 657 17:07:56 -1858.023271 0.9135 BFGS: 658 17:07:56 -1858.121215 0.8891 BFGS: 659 17:07:57 -1858.214374 0.8626 BFGS: 660 17:07:57 -1858.302724 0.8347 BFGS: 661 17:07:58 -1858.386270 0.8077 BFGS: 662 17:07:58 -1858.464929 0.7794 BFGS: 663 17:07:59 -1858.538769 0.7482 BFGS: 664 17:07:59 -1858.607800 0.7151 BFGS: 665 17:07:59 -1858.672009 0.6808 BFGS: 666 17:08:00 -1858.731475 0.6464 BFGS: 667 17:08:00 -1858.786173 0.6101 BFGS: 668 17:08:00 -1858.836233 0.5719 BFGS: 669 17:08:01 -1858.881703 0.5355 BFGS: 670 17:08:01 -1858.923012 0.4986 BFGS: 671 17:08:02 -1858.959854 0.4568 BFGS: 672 17:08:02 -1858.992446 0.4123 BFGS: 673 17:08:02 -1859.020914 0.3670 BFGS: 674 17:08:03 -1859.045446 0.3196 BFGS: 675 17:08:03 -1859.066211 0.2719 BFGS: 676 17:08:03 -1859.083479 0.2209 BFGS: 677 17:08:04 -1859.097579 0.1882 BFGS: 678 17:08:04 -1859.109050 0.1609 BFGS: 679 17:08:04 -1859.118648 0.1469 BFGS: 680 17:08:04 -1859.127869 0.1857 BFGS: 681 17:08:05 -1859.136524 0.1388 BFGS: 682 17:08:05 -1859.146805 0.1339 BFGS: 683 17:08:06 -1859.152454 0.0686 BFGS: 684 17:08:06 -1859.153882 0.0680 BFGS: 685 17:08:06 -1859.154604 0.0624 BFGS: 686 17:08:06 -1859.156170 0.0675 BFGS: 687 17:08:07 -1859.158312 0.0802 BFGS: 688 17:08:07 -1859.160995 0.0834 BFGS: 689 17:08:08 -1859.163703 0.0694 BFGS: 690 17:08:08 -1859.166236 0.0689 BFGS: 691 17:08:08 -1859.169596 0.0710 BFGS: 692 17:08:09 -1859.172788 0.0850 BFGS: 693 17:08:09 -1859.175752 0.0829 BFGS: 694 17:08:09 -1859.178416 0.0707 BFGS: 695 17:08:10 -1859.180422 0.0483 BFGS: 696 17:08:10 -1859.181784 0.0264 BFGS: 697 17:08:11 -1859.182361 0.0218 BFGS: 698 17:08:11 -1859.182551 0.0105 BFGS: 699 17:08:11 -1859.182601 0.0058 BFGS: 700 17:08:11 -1859.182612 0.0046 BFGS: 701 17:08:12 -1859.182615 0.0042 BFGS: 702 17:08:12 -1859.182617 0.0040 BFGS: 703 17:08:12 -1859.182619 0.0031 BFGS: 704 17:08:12 -1859.182620 0.0018 BFGS: 705 17:08:13 -1859.182621 0.0013 BFGS: 706 17:08:13 -1859.182622 0.0006 BFGS: 707 17:08:13 -1859.182622 0.0002 BFGS: 708 17:08:14 -1859.182622 0.0001 BFGS: 709 17:08:14 -1859.182622 0.0000 BFGS: 710 17:08:15 -1859.182622 0.0000 BFGS: 711 17:08:15 -1859.182622 0.0000 BFGS: 712 17:08:15 -1859.182622 0.0000 BFGS: 713 17:08:16 -1859.182622 0.0000 BFGS: 714 17:08:16 -1859.182622 0.0000 BFGS: 715 17:08:17 -1859.182622 0.0000 BFGS: 716 17:08:17 -1859.182622 0.0000 BFGS: 717 17:08:17 -1859.182622 0.0000 BFGS: 718 17:08:18 -1859.182622 0.0000 BFGS: 719 17:08:18 -1859.182622 0.0000 BFGS: 720 17:08:18 -1859.182622 0.0000 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