element(s): ['Al', 'Cr'] AFLOW prototype label: A45B7_mC104_12_a8i7j_cij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.638', '0.36687664', '0.98146623', '148.9756', '0.61130343', '0.72627641', '0.22334575', '0.014245622', '0.99230066', '0.86609126', '0.23448391', '0.25774468', '0.35890695', '0.93966833', '0.98360208', '0.61223041', '0.75177665', '0.34247113', '0.76593078', '0.48987576', '0.9879693', '0.73839857', '0.67334183', '0.68724002', '0.85510461', '0.427622', '0.81305654', '0.63391407', '0.18939313', '0.80666077', '0.35478586', '0.076652329', '0.69531161', '0.12254757', '0.57084449', '0.81608447', '0.88032509', '0.83113515', '0.18884895', '0.29530165', '0.42111831', '0.81815377', '0.49035896', '0.83281677', '0.82671827', '0.91790983'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.61130343 0. 0.72627641] [0.22334575 0. 0.01424562] [0.99230066 0. 0.86609126] [0.23448391 0. 0.25774468] [0.35890695 0. 0.93966833] [0.98360208 0. 0.61223041] [0.75177665 0. 0.34247113] [0.76593078 0. 0.48987576] [0.17334183 0.18724002 0.85510461] [0.927622 0.31305654 0.63391407] [0.68939313 0.30666077 0.35478586] [0.57665233 0.19531161 0.12254757] [0.07084449 0.31608447 0.88032509] [0.33113515 0.68884895 0.29530165] [0.92111831 0.31815377 0.49035896] [0. 0. 0.5 ] [0.9879693 0. 0.73839857] [0.33281677 0.32671827 0.91790983]] spacegroup = 12 cell = [[20.638, 0, 0], [0, 7.5716, 0], [-17.357907959435, 0, 10.43974671732]] ========================================= Step Time Energy fmax BFGS: 0 15:29:18 -1315.395509 16.442908 BFGS: 1 15:29:19 -1320.205420 16.512072 BFGS: 2 15:29:19 -1324.216061 16.541908 BFGS: 3 15:29:19 -1328.128044 16.558754 BFGS: 4 15:29:19 -1332.038165 16.571115 BFGS: 5 15:29:19 -1335.951306 16.583420 BFGS: 6 15:29:20 -1339.864471 16.588765 BFGS: 7 15:29:20 -1343.769114 16.588275 BFGS: 8 15:29:20 -1347.653963 16.580315 BFGS: 9 15:29:20 -1351.507000 16.566437 BFGS: 10 15:29:20 -1355.315061 16.546781 BFGS: 11 15:29:21 -1359.069283 16.522063 BFGS: 12 15:29:21 -1362.761395 16.494216 BFGS: 13 15:29:21 -1366.388386 16.460887 BFGS: 14 15:29:21 -1369.949815 16.426725 BFGS: 15 15:29:21 -1373.447237 16.391001 BFGS: 16 15:29:22 -1376.885203 16.354262 BFGS: 17 15:29:22 -1380.270330 16.318943 BFGS: 18 15:29:22 -1383.605384 16.281301 BFGS: 19 15:29:22 -1386.897039 16.242396 BFGS: 20 15:29:22 -1390.150337 16.205373 BFGS: 21 15:29:22 -1393.369349 16.165940 BFGS: 22 15:29:23 -1396.558817 16.127925 BFGS: 23 15:29:23 -1399.722160 16.089741 BFGS: 24 15:29:23 -1402.860807 16.050646 BFGS: 25 15:29:23 -1405.972855 16.011781 BFGS: 26 15:29:23 -1409.058296 15.971698 BFGS: 27 15:29:23 -1412.116913 15.931646 BFGS: 28 15:29:24 -1415.144781 15.892181 BFGS: 29 15:29:24 -1418.140315 15.853465 BFGS: 30 15:29:24 -1421.101798 15.816039 BFGS: 31 15:29:24 -1424.027887 15.780026 BFGS: 32 15:29:24 -1426.917024 15.746148 BFGS: 33 15:29:24 -1429.770126 15.713799 BFGS: 34 15:29:24 -1432.586147 15.684405 BFGS: 35 15:29:24 -1435.366648 15.659787 BFGS: 36 15:29:24 -1438.111759 15.635464 BFGS: 37 15:29:25 -1440.823125 15.611748 BFGS: 38 15:29:25 -1443.503381 15.590201 BFGS: 39 15:29:25 -1446.155110 15.571619 BFGS: 40 15:29:25 -1448.781068 15.554866 BFGS: 41 15:29:25 -1451.384366 15.540302 BFGS: 42 15:29:25 -1453.967796 15.527434 BFGS: 43 15:29:25 -1456.534471 15.516151 BFGS: 44 15:29:25 -1459.086569 15.505370 BFGS: 45 15:29:25 -1461.627340 15.495089 BFGS: 46 15:29:25 -1464.157969 15.484579 BFGS: 47 15:29:25 -1466.680993 15.474935 BFGS: 48 15:29:25 -1469.197908 15.466224 BFGS: 49 15:29:25 -1471.709609 15.458077 BFGS: 50 15:29:25 -1474.216131 15.449139 BFGS: 51 15:29:26 -1476.718846 15.439037 BFGS: 52 15:29:26 -1479.217636 15.429799 BFGS: 53 15:29:26 -1481.712523 15.420363 BFGS: 54 15:29:26 -1484.202268 15.409300 BFGS: 55 15:29:26 -1486.687498 15.397630 BFGS: 56 15:29:26 -1489.167673 15.387608 BFGS: 57 15:29:26 -1491.641570 15.374944 BFGS: 58 15:29:26 -1494.108784 15.363149 BFGS: 59 15:29:26 -1496.568947 15.349712 BFGS: 60 15:29:26 -1499.021368 15.337121 BFGS: 61 15:29:26 -1501.466177 15.323170 BFGS: 62 15:29:26 -1503.902063 15.311495 BFGS: 63 15:29:26 -1506.329668 15.297981 BFGS: 64 15:29:27 -1508.746910 15.285428 BFGS: 65 15:29:27 -1511.153676 15.272352 BFGS: 66 15:29:27 -1513.550169 15.259444 BFGS: 67 15:29:27 -1515.935213 15.246011 BFGS: 68 15:29:27 -1518.308368 15.233730 BFGS: 69 15:29:27 -1520.670336 15.219625 BFGS: 70 15:29:27 -1523.020518 15.207135 BFGS: 71 15:29:27 -1525.358867 15.194850 BFGS: 72 15:29:27 -1527.685311 15.181640 BFGS: 73 15:29:27 -1530.000375 15.169203 BFGS: 74 15:29:27 -1532.304445 15.158188 BFGS: 75 15:29:28 -1534.597177 15.145593 BFGS: 76 15:29:28 -1536.880085 15.133595 BFGS: 77 15:29:28 -1539.152877 15.122362 BFGS: 78 15:29:28 -1541.416555 15.110922 BFGS: 79 15:29:28 -1543.670805 15.100364 BFGS: 80 15:29:28 -1545.916584 15.088140 BFGS: 81 15:29:28 -1548.153946 15.076776 BFGS: 82 15:29:28 -1550.384894 15.064827 BFGS: 83 15:29:28 -1552.608157 15.054520 BFGS: 84 15:29:28 -1554.825068 15.043047 BFGS: 85 15:29:28 -1557.035383 15.031542 BFGS: 86 15:29:28 -1559.240071 15.020125 BFGS: 87 15:29:29 -1561.438385 15.008243 BFGS: 88 15:29:29 -1563.631593 14.996559 BFGS: 89 15:29:29 -1565.819680 14.984456 BFGS: 90 15:29:29 -1568.003468 14.971888 BFGS: 91 15:29:29 -1570.182332 14.959532 BFGS: 92 15:29:29 -1572.356849 14.946885 BFGS: 93 15:29:29 -1574.526769 14.933897 BFGS: 94 15:29:29 -1576.692404 14.920879 BFGS: 95 15:29:29 -1578.853269 14.909025 BFGS: 96 15:29:29 -1581.009651 14.898115 BFGS: 97 15:29:29 -1583.161031 14.884982 BFGS: 98 15:29:29 -1585.307297 14.870955 BFGS: 99 15:29:29 -1587.448257 14.860061 BFGS: 100 15:29:30 -1589.582959 14.847805 BFGS: 101 15:29:30 -1591.711429 14.833809 BFGS: 102 15:29:30 -1593.834082 14.820327 BFGS: 103 15:29:30 -1595.950719 14.806136 BFGS: 104 15:29:30 -1598.061623 14.791792 BFGS: 105 15:29:30 -1600.166394 14.778348 BFGS: 106 15:29:30 -1602.264387 14.763663 BFGS: 107 15:29:31 -1604.355604 14.749866 BFGS: 108 15:29:31 -1606.439874 14.736418 BFGS: 109 15:29:31 -1608.517649 14.722204 BFGS: 110 15:29:31 -1610.588602 14.707485 BFGS: 111 15:29:31 -1612.652461 14.692487 BFGS: 112 15:29:31 -1614.709270 14.678733 BFGS: 113 15:29:32 -1616.758457 14.663508 BFGS: 114 15:29:32 -1618.800538 14.648180 BFGS: 115 15:29:32 -1620.835157 14.632722 BFGS: 116 15:29:32 -1622.862744 14.617232 BFGS: 117 15:29:33 -1624.883012 14.603279 BFGS: 118 15:29:33 -1626.896017 14.587111 BFGS: 119 15:29:33 -1628.901368 14.572836 BFGS: 120 15:29:33 -1630.900621 14.556699 BFGS: 121 15:29:33 -1632.892127 14.540290 BFGS: 122 15:29:33 -1634.877133 14.525194 BFGS: 123 15:29:34 -1636.854372 14.512127 BFGS: 124 15:29:34 -1638.824492 14.493911 BFGS: 125 15:29:34 -1640.787281 14.477757 BFGS: 126 15:29:34 -1642.743660 14.460492 BFGS: 127 15:29:34 -1644.692329 14.444009 BFGS: 128 15:29:35 -1646.634094 14.425495 BFGS: 129 15:29:35 -1648.568711 14.407899 BFGS: 130 15:29:35 -1650.496590 14.389401 BFGS: 131 15:29:35 -1652.417303 14.370067 BFGS: 132 15:29:35 -1654.331211 14.350381 BFGS: 133 15:29:36 -1656.237605 14.329657 BFGS: 134 15:29:36 -1658.137323 14.310574 BFGS: 135 15:29:36 -1660.030322 14.291919 BFGS: 136 15:29:36 -1661.916246 14.271258 BFGS: 137 15:29:37 -1663.795369 14.250901 BFGS: 138 15:29:37 -1665.667445 14.229731 BFGS: 139 15:29:37 -1667.532383 14.206797 BFGS: 140 15:29:37 -1669.390554 14.184817 BFGS: 141 15:29:37 -1671.241260 14.161029 BFGS: 142 15:29:38 -1673.085170 14.136422 BFGS: 143 15:29:38 -1674.921914 14.111966 BFGS: 144 15:29:38 -1676.751996 14.087267 BFGS: 145 15:29:38 -1678.574499 14.062492 BFGS: 146 15:29:38 -1680.390076 14.036545 BFGS: 147 15:29:38 -1682.198147 14.010578 BFGS: 148 15:29:39 -1683.999525 13.984489 BFGS: 149 15:29:39 -1685.793699 13.957594 BFGS: 150 15:29:39 -1687.581437 13.931036 BFGS: 151 15:29:39 -1689.361012 13.904139 BFGS: 152 15:29:39 -1691.133934 13.876430 BFGS: 153 15:29:39 -1692.898933 13.847216 BFGS: 154 15:29:39 -1694.657158 13.817327 BFGS: 155 15:29:39 -1696.407342 13.788733 BFGS: 156 15:29:40 -1698.150832 13.758463 BFGS: 157 15:29:40 -1699.886132 13.728002 BFGS: 158 15:29:40 -1701.614166 13.695660 BFGS: 159 15:29:40 -1703.334347 13.663941 BFGS: 160 15:29:40 -1705.047223 13.631183 BFGS: 161 15:29:40 -1706.751682 13.599358 BFGS: 162 15:29:40 -1708.448398 13.567694 BFGS: 163 15:29:40 -1710.136362 13.536019 BFGS: 164 15:29:40 -1711.815897 13.502486 BFGS: 165 15:29:40 -1713.486526 13.467594 BFGS: 166 15:29:41 -1715.148627 13.434081 BFGS: 167 15:29:41 -1716.801495 13.399658 BFGS: 168 15:29:41 -1718.445440 13.362999 BFGS: 169 15:29:41 -1720.080613 13.326563 BFGS: 170 15:29:41 -1721.706754 13.290471 BFGS: 171 15:29:41 -1723.324200 13.251506 BFGS: 172 15:29:41 -1724.932039 13.213398 BFGS: 173 15:29:41 -1726.531110 13.174918 BFGS: 174 15:29:41 -1728.120307 13.135416 BFGS: 175 15:29:42 -1729.700069 13.094745 BFGS: 176 15:29:42 -1731.269969 13.053984 BFGS: 177 15:29:42 -1732.830404 13.012500 BFGS: 178 15:29:42 -1734.380416 12.971595 BFGS: 179 15:29:42 -1735.920295 12.927931 BFGS: 180 15:29:42 -1737.450642 12.886513 BFGS: 181 15:29:42 -1738.970076 12.840984 BFGS: 182 15:29:42 -1740.478953 12.797249 BFGS: 183 15:29:43 -1741.977105 12.750147 BFGS: 184 15:29:43 -1743.464722 12.704423 BFGS: 185 15:29:43 -1744.941626 12.655773 BFGS: 186 15:29:43 -1746.408035 12.608500 BFGS: 187 15:29:43 -1747.863766 12.560072 BFGS: 188 15:29:43 -1749.309031 12.513819 BFGS: 189 15:29:43 -1750.742968 12.462831 BFGS: 190 15:29:43 -1752.166201 12.413085 BFGS: 191 15:29:43 -1753.578919 12.361599 BFGS: 192 15:29:43 -1754.979822 12.309046 BFGS: 193 15:29:43 -1756.369713 12.254992 BFGS: 194 15:29:43 -1757.747712 12.204425 BFGS: 195 15:29:44 -1759.114433 12.149807 BFGS: 196 15:29:44 -1760.468578 12.093788 BFGS: 197 15:29:44 -1761.812144 12.036009 BFGS: 198 15:29:44 -1763.143128 11.978072 BFGS: 199 15:29:44 -1764.463817 11.920000 BFGS: 200 15:29:44 -1765.772034 11.860712 BFGS: 201 15:29:44 -1767.069618 11.799194 BFGS: 202 15:29:44 -1768.354743 11.738628 BFGS: 203 15:29:44 -1769.628470 11.675124 BFGS: 204 15:29:44 -1770.890264 11.610552 BFGS: 205 15:29:44 -1772.139962 11.545778 BFGS: 206 15:29:45 -1773.377602 11.479967 BFGS: 207 15:29:45 -1774.602248 11.414267 BFGS: 208 15:29:45 -1775.814993 11.344981 BFGS: 209 15:29:45 -1777.014711 11.275674 BFGS: 210 15:29:45 -1778.202213 11.204849 BFGS: 211 15:29:45 -1779.376401 11.132927 BFGS: 212 15:29:45 -1780.538078 11.058720 BFGS: 213 15:29:46 -1781.686220 10.983535 BFGS: 214 15:29:46 -1782.821256 10.906055 BFGS: 215 15:29:47 -1783.942825 10.829284 BFGS: 216 15:29:47 -1785.051185 10.750240 BFGS: 217 15:29:47 -1786.145873 10.671197 BFGS: 218 15:29:47 -1787.227382 10.588438 BFGS: 219 15:29:47 -1788.295576 10.505771 BFGS: 220 15:29:47 -1789.349638 10.421407 BFGS: 221 15:29:47 -1790.390138 10.335045 BFGS: 222 15:29:47 -1791.416462 10.247752 BFGS: 223 15:29:47 -1792.429089 10.158192 BFGS: 224 15:29:47 -1793.427332 10.069672 BFGS: 225 15:29:48 -1794.411607 9.978462 BFGS: 226 15:29:48 -1795.381337 9.885885 BFGS: 227 15:29:48 -1796.337126 9.792965 BFGS: 228 15:29:48 -1797.278115 9.696565 BFGS: 229 15:29:48 -1798.205099 9.599922 BFGS: 230 15:29:48 -1799.117319 9.501110 BFGS: 231 15:29:48 -1800.015364 9.401511 BFGS: 232 15:29:48 -1800.898841 9.302300 BFGS: 233 15:29:48 -1801.768013 9.200523 BFGS: 234 15:29:48 -1802.622512 9.097414 BFGS: 235 15:29:48 -1803.462735 8.994696 BFGS: 236 15:29:48 -1804.288374 8.890560 BFGS: 237 15:29:48 -1805.099685 8.784813 BFGS: 238 15:29:48 -1805.896582 8.679683 BFGS: 239 15:29:49 -1806.679060 8.572841 BFGS: 240 15:29:49 -1807.447321 8.464145 BFGS: 241 15:29:49 -1808.201207 8.354788 BFGS: 242 15:29:49 -1808.941138 8.248038 BFGS: 243 15:29:49 -1809.666604 8.137438 BFGS: 244 15:29:49 -1810.377986 8.027417 BFGS: 245 15:29:49 -1811.074997 7.915625 BFGS: 246 15:29:49 -1811.757998 7.803831 BFGS: 247 15:29:49 -1812.427025 7.692512 BFGS: 248 15:29:49 -1813.082020 7.580563 BFGS: 249 15:29:49 -1813.723278 7.467783 BFGS: 250 15:29:49 -1814.350790 7.355269 BFGS: 251 15:29:49 -1814.964795 7.245359 BFGS: 252 15:29:50 -1815.565135 7.131932 BFGS: 253 15:29:50 -1816.151916 7.016716 BFGS: 254 15:29:50 -1816.725514 6.905277 BFGS: 255 15:29:50 -1817.285617 6.789715 BFGS: 256 15:29:50 -1817.832827 6.678281 BFGS: 257 15:29:50 -1818.366812 6.565154 BFGS: 258 15:29:50 -1818.888191 6.452538 BFGS: 259 15:29:50 -1819.396542 6.339889 BFGS: 260 15:29:50 -1819.892868 6.228712 BFGS: 261 15:29:50 -1820.376510 6.117315 BFGS: 262 15:29:50 -1820.848289 6.006155 BFGS: 263 15:29:50 -1821.307704 5.895290 BFGS: 264 15:29:50 -1821.755372 5.783246 BFGS: 265 15:29:51 -1822.191219 5.674245 BFGS: 266 15:29:51 -1822.615616 5.563557 BFGS: 267 15:29:51 -1823.028680 5.459069 BFGS: 268 15:29:51 -1823.430584 5.347907 BFGS: 269 15:29:51 -1823.821805 5.244223 BFGS: 270 15:29:51 -1824.202348 5.134724 BFGS: 271 15:29:51 -1824.572684 5.032659 BFGS: 272 15:29:51 -1824.932909 4.926919 BFGS: 273 15:29:51 -1825.283552 4.826440 BFGS: 274 15:29:51 -1825.624659 4.724529 BFGS: 275 15:29:51 -1825.956736 4.625594 BFGS: 276 15:29:51 -1826.279867 4.525486 BFGS: 277 15:29:51 -1826.594313 4.427396 BFGS: 278 15:29:52 -1826.900365 4.331751 BFGS: 279 15:29:52 -1827.198354 4.235711 BFGS: 280 15:29:52 -1827.488627 4.142210 BFGS: 281 15:29:52 -1827.771504 4.048720 BFGS: 282 15:29:52 -1828.047191 3.959279 BFGS: 283 15:29:52 -1828.316230 3.869614 BFGS: 284 15:29:52 -1828.578764 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674 15:30:22 -1890.498322 1.854089 BFGS: 675 15:30:22 -1890.593504 1.774520 BFGS: 676 15:30:22 -1890.677582 1.645026 BFGS: 677 15:30:23 -1890.753614 1.500616 BFGS: 678 15:30:23 -1890.816196 1.265365 BFGS: 679 15:30:23 -1890.878894 1.154411 BFGS: 680 15:30:23 -1890.928095 1.163489 BFGS: 681 15:30:23 -1891.006804 1.051234 BFGS: 682 15:30:23 -1891.055549 0.947501 BFGS: 683 15:30:23 -1891.092547 0.944020 BFGS: 684 15:30:23 -1891.123605 0.903101 BFGS: 685 15:30:23 -1891.155783 0.812429 BFGS: 686 15:30:23 -1891.196570 0.647683 BFGS: 687 15:30:23 -1891.251900 0.592018 BFGS: 688 15:30:23 -1891.295294 0.565291 BFGS: 689 15:30:24 -1891.328944 0.563489 BFGS: 690 15:30:24 -1891.356491 0.607587 BFGS: 691 15:30:24 -1891.405055 0.668700 BFGS: 692 15:30:24 -1891.445903 0.667359 BFGS: 693 15:30:24 -1891.475665 0.691300 BFGS: 694 15:30:24 -1891.499531 0.650899 BFGS: 695 15:30:24 -1891.520259 0.574840 BFGS: 696 15:30:24 -1891.539850 0.454587 BFGS: 697 15:30:24 -1891.564662 0.418514 BFGS: 698 15:30:24 -1891.585100 0.389619 BFGS: 699 15:30:24 -1891.601956 0.344532 BFGS: 700 15:30:24 -1891.617767 0.315112 BFGS: 701 15:30:24 -1891.629932 0.343461 BFGS: 702 15:30:25 -1891.639708 0.337587 BFGS: 703 15:30:25 -1891.648576 0.300631 BFGS: 704 15:30:25 -1891.658161 0.239857 BFGS: 705 15:30:25 -1891.667752 0.207581 BFGS: 706 15:30:25 -1891.674326 0.228262 BFGS: 707 15:30:25 -1891.678747 0.234248 BFGS: 708 15:30:25 -1891.682279 0.224532 BFGS: 709 15:30:25 -1891.685006 0.204250 BFGS: 710 15:30:25 -1891.687113 0.179142 BFGS: 711 15:30:25 -1891.689472 0.148923 BFGS: 712 15:30:25 -1891.693047 0.106558 BFGS: 713 15:30:25 -1891.698429 0.114415 BFGS: 714 15:30:25 -1891.703992 0.134471 BFGS: 715 15:30:26 -1891.707684 0.136883 BFGS: 716 15:30:26 -1891.710028 0.137021 BFGS: 717 15:30:26 -1891.711931 0.128372 BFGS: 718 15:30:26 -1891.714125 0.169936 BFGS: 719 15:30:26 -1891.716133 0.210431 BFGS: 720 15:30:26 -1891.718325 0.246652 BFGS: 721 15:30:26 -1891.720370 0.260655 BFGS: 722 15:30:26 -1891.722662 0.252440 BFGS: 723 15:30:26 -1891.724382 0.223729 BFGS: 724 15:30:26 -1891.725861 0.226320 BFGS: 725 15:30:26 -1891.727487 0.253979 BFGS: 726 15:30:26 -1891.730245 0.288607 BFGS: 727 15:30:26 -1891.734773 0.318118 BFGS: 728 15:30:27 -1891.738926 0.340533 BFGS: 729 15:30:27 -1891.743272 0.352847 BFGS: 730 15:30:27 -1891.747734 0.374692 BFGS: 731 15:30:27 -1891.752372 0.395497 BFGS: 732 15:30:27 -1891.758102 0.413405 BFGS: 733 15:30:27 -1891.764768 0.427814 BFGS: 734 15:30:27 -1891.773400 0.437917 BFGS: 735 15:30:27 -1891.784326 0.444822 BFGS: 736 15:30:27 -1891.798056 0.448915 BFGS: 737 15:30:27 -1891.815032 0.449645 BFGS: 738 15:30:27 -1891.835802 0.447544 BFGS: 739 15:30:27 -1891.860531 0.443590 BFGS: 740 15:30:27 -1891.889355 0.432596 BFGS: 741 15:30:28 -1891.921848 0.419703 BFGS: 742 15:30:28 -1891.957218 0.404322 BFGS: 743 15:30:28 -1891.994178 0.389521 BFGS: 744 15:30:28 -1892.031331 0.373168 BFGS: 745 15:30:28 -1892.068033 0.356413 BFGS: 746 15:30:28 -1892.103268 0.338343 BFGS: 747 15:30:28 -1892.136785 0.352049 BFGS: 748 15:30:28 -1892.168270 0.366843 BFGS: 749 15:30:28 -1892.197417 0.379438 BFGS: 750 15:30:28 -1892.224123 0.390535 BFGS: 751 15:30:28 -1892.248175 0.400359 BFGS: 752 15:30:28 -1892.269800 0.407085 BFGS: 753 15:30:29 -1892.288951 0.414632 BFGS: 754 15:30:29 -1892.305865 0.419432 BFGS: 755 15:30:29 -1892.320498 0.425282 BFGS: 756 15:30:29 -1892.333107 0.429840 BFGS: 757 15:30:29 -1892.343921 0.434311 BFGS: 758 15:30:29 -1892.353086 0.439227 BFGS: 759 15:30:29 -1892.360913 0.444025 BFGS: 760 15:30:29 -1892.367624 0.450895 BFGS: 761 15:30:29 -1892.373410 0.450119 BFGS: 762 15:30:29 -1892.378942 0.456360 BFGS: 763 15:30:29 -1892.384303 0.442263 BFGS: 764 15:30:29 -1892.391123 0.437569 BFGS: 765 15:30:29 -1892.400049 0.442138 BFGS: 766 15:30:30 -1892.412459 0.401467 BFGS: 767 15:30:30 -1892.425768 0.332992 BFGS: 768 15:30:30 -1892.436415 0.228788 BFGS: 769 15:30:30 -1892.442928 0.167207 BFGS: 770 15:30:30 -1892.446555 0.142701 BFGS: 771 15:30:30 -1892.448835 0.145883 BFGS: 772 15:30:30 -1892.450558 0.163743 BFGS: 773 15:30:30 -1892.451715 0.179204 BFGS: 774 15:30:30 -1892.452666 0.178397 BFGS: 775 15:30:30 -1892.453315 0.167185 BFGS: 776 15:30:30 -1892.453977 0.141718 BFGS: 777 15:30:30 -1892.454701 0.106265 BFGS: 778 15:30:31 -1892.455452 0.070197 BFGS: 779 15:30:31 -1892.456235 0.052584 BFGS: 780 15:30:31 -1892.456745 0.051655 BFGS: 781 15:30:31 -1892.456972 0.048249 BFGS: 782 15:30:31 -1892.457081 0.045765 BFGS: 783 15:30:31 -1892.457298 0.035915 BFGS: 784 15:30:31 -1892.457555 0.028415 BFGS: 785 15:30:31 -1892.458133 0.019151 BFGS: 786 15:30:31 -1892.458310 0.008362 BFGS: 787 15:30:31 -1892.458348 0.003519 BFGS: 788 15:30:31 -1892.458350 0.001134 BFGS: 789 15:30:31 -1892.458350 0.000552 BFGS: 790 15:30:31 -1892.458350 0.000271 BFGS: 791 15:30:32 -1892.458350 0.000070 BFGS: 792 15:30:32 -1892.458350 0.000032 BFGS: 793 15:30:32 -1892.458350 0.000008 BFGS: 794 15:30:32 -1892.458350 0.000003 BFGS: 795 15:30:32 -1892.458350 0.000001 BFGS: 796 15:30:32 -1892.458350 0.000001 BFGS: 797 15:30:32 -1892.458350 0.000000 BFGS: 798 15:30:32 -1892.458350 0.000000 BFGS: 799 15:30:32 -1892.458350 0.000000 BFGS: 800 15:30:32 -1892.458350 0.000000 BFGS: 801 15:30:32 -1892.458350 0.000000 BFGS: 802 15:30:32 -1892.458350 0.000000 BFGS: 803 15:30:33 -1892.458350 0.000000 Minimization converged after 803 steps. Maximum force component: 6.774504422204772e-09 eV/Angstrom Maximum stress component: 8.758665252646053e-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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.60299779e-17] [3.67597551e-01 0.00000000e+00 5.16871658e-01] [6.32402449e-01 0.00000000e+00 4.83128342e-01] [8.67597551e-01 5.00000000e-01 5.16871658e-01] [1.32402449e-01 5.00000000e-01 4.83128342e-01] [3.64759000e-01 0.00000000e+00 1.92416502e-01] [6.35241000e-01 0.00000000e+00 8.07583498e-01] [8.64759000e-01 5.00000000e-01 1.92416502e-01] [1.35241000e-01 5.00000000e-01 8.07583498e-01] [8.34103711e-01 0.00000000e+00 7.53913713e-01] [1.65896289e-01 0.00000000e+00 2.46086287e-01] [3.34103711e-01 5.00000000e-01 7.53913713e-01] [6.65896289e-01 5.00000000e-01 2.46086287e-01] [3.18605787e-01 0.00000000e+00 2.77379528e-01] [6.81394213e-01 0.00000000e+00 7.22620472e-01] [8.18605787e-01 5.00000000e-01 2.77379528e-01] [1.81394213e-01 5.00000000e-01 7.22620472e-01] [4.08525684e-01 0.00000000e+00 9.78063245e-01] [5.91474316e-01 0.00000000e+00 2.19367548e-02] [9.08525684e-01 5.00000000e-01 9.78063245e-01] [9.14743157e-02 5.00000000e-01 2.19367548e-02] [9.45514135e-01 0.00000000e+00 5.82625824e-01] [5.44858655e-02 5.17302835e-34 4.17374176e-01] [4.45514135e-01 5.00000000e-01 5.82625824e-01] [5.54485865e-01 5.00000000e-01 4.17374176e-01] [7.19572118e-01 0.00000000e+00 2.98397950e-01] [2.80427882e-01 2.68997474e-33 7.01602050e-01] [2.19572118e-01 5.00000000e-01 2.98397950e-01] [7.80427882e-01 5.00000000e-01 7.01602050e-01] [6.90838656e-01 0.00000000e+00 4.12381604e-01] [3.09161344e-01 0.00000000e+00 5.87618396e-01] [1.90838656e-01 5.00000000e-01 4.12381604e-01] [8.09161344e-01 5.00000000e-01 5.87618396e-01] [1.67304139e-01 1.55152561e-01 8.55741110e-01] [8.32695861e-01 1.55152561e-01 1.44258890e-01] [6.67304139e-01 6.55152561e-01 8.55741110e-01] [3.32695861e-01 6.55152561e-01 1.44258890e-01] [8.32695861e-01 8.44847439e-01 1.44258890e-01] [1.67304139e-01 8.44847439e-01 8.55741110e-01] [3.32695861e-01 3.44847439e-01 1.44258890e-01] [6.67304139e-01 3.44847439e-01 8.55741110e-01] [8.87631627e-01 2.40078960e-01 6.02628864e-01] [1.12368373e-01 2.40078960e-01 3.97371136e-01] [3.87631627e-01 7.40078960e-01 6.02628864e-01] [6.12368373e-01 7.40078960e-01 3.97371136e-01] [1.12368373e-01 7.59921040e-01 3.97371136e-01] [8.87631627e-01 7.59921040e-01 6.02628864e-01] [6.12368373e-01 2.59921040e-01 3.97371136e-01] [3.87631627e-01 2.59921040e-01 6.02628864e-01] [6.79502103e-01 2.49725421e-01 3.28338651e-01] [3.20497897e-01 2.49725421e-01 6.71661349e-01] [1.79502103e-01 7.49725421e-01 3.28338651e-01] [8.20497897e-01 7.49725421e-01 6.71661349e-01] [3.20497897e-01 7.50274579e-01 6.71661349e-01] [6.79502103e-01 7.50274579e-01 3.28338651e-01] [8.20497897e-01 2.50274579e-01 6.71661349e-01] [1.79502103e-01 2.50274579e-01 3.28338651e-01] [6.28608372e-01 2.30200688e-01 1.47007589e-01] [3.71391628e-01 2.30200688e-01 8.52992411e-01] [1.28608372e-01 7.30200688e-01 1.47007589e-01] [8.71391628e-01 7.30200688e-01 8.52992411e-01] [3.71391628e-01 7.69799312e-01 8.52992411e-01] [6.28608372e-01 7.69799312e-01 1.47007589e-01] [8.71391628e-01 2.69799312e-01 8.52992411e-01] [1.28608372e-01 2.69799312e-01 1.47007589e-01] [7.10645210e-02 3.47925946e-01 8.55191858e-01] [9.28935479e-01 3.47925946e-01 1.44808142e-01] [5.71064521e-01 8.47925946e-01 8.55191858e-01] [4.28935479e-01 8.47925946e-01 1.44808142e-01] [9.28935479e-01 6.52074054e-01 1.44808142e-01] [7.10645210e-02 6.52074054e-01 8.55191858e-01] [4.28935479e-01 1.52074054e-01 1.44808142e-01] [5.71064521e-01 1.52074054e-01 8.55191858e-01] [3.56585858e-01 6.92999642e-01 2.84765367e-01] [6.43414142e-01 6.92999642e-01 7.15234633e-01] [8.56585858e-01 1.92999642e-01 2.84765367e-01] [1.43414142e-01 1.92999642e-01 7.15234633e-01] [6.43414142e-01 3.07000358e-01 7.15234633e-01] [3.56585858e-01 3.07000358e-01 2.84765367e-01] [1.43414142e-01 8.07000358e-01 7.15234633e-01] [8.56585858e-01 8.07000358e-01 2.84765367e-01] [8.91247249e-01 3.02673735e-01 4.40641095e-01] [1.08752751e-01 3.02673735e-01 5.59358905e-01] [3.91247249e-01 8.02673735e-01 4.40641095e-01] [6.08752751e-01 8.02673735e-01 5.59358905e-01] [1.08752751e-01 6.97326265e-01 5.59358905e-01] [8.91247249e-01 6.97326265e-01 4.40641095e-01] [6.08752751e-01 1.97326265e-01 5.59358905e-01] [3.91247249e-01 1.97326265e-01 4.40641095e-01] [1.30662008e-15 3.10381701e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.81371838e-01 0.00000000e+00 7.69966624e-01] [1.86281616e-02 5.69033118e-34 2.30033376e-01] [4.81371838e-01 5.00000000e-01 7.69966624e-01] [5.18628162e-01 5.00000000e-01 2.30033376e-01] [3.90753040e-01 3.26586790e-01 1.48842396e-03] [6.09246960e-01 3.26586790e-01 9.98511576e-01] [8.90753040e-01 8.26586790e-01 1.48842396e-03] [1.09246960e-01 8.26586790e-01 9.98511576e-01] [6.09246960e-01 6.73413210e-01 9.98511576e-01] [3.90753040e-01 6.73413210e-01 1.48842396e-03] [1.09246960e-01 1.73413210e-01 9.98511576e-01] [8.90753040e-01 1.73413210e-01 1.48842396e-03]] cellpar = Cell([[19.03307325051101, -1.9781222588994862e-17, -1.2347376008931028], [-1.1865028009335278e-17, 7.446044423971622, 9.34391799236669e-18], [-16.67378276312894, 2.7905756184401717e-17, 9.007604288057735]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.06344612e-10 -2.09620390e-27 -1.49493783e-09] [-1.06344612e-10 2.09620390e-27 1.49493783e-09] [ 1.06344612e-10 -2.09657102e-27 -1.49493783e-09] [-1.06344612e-10 2.09620390e-27 1.49493783e-09] [ 1.69608731e-09 -2.92935518e-27 -9.79860639e-10] [-1.69608731e-09 2.92641823e-27 9.79860639e-10] [ 1.69608731e-09 -2.92935518e-27 -9.79860639e-10] [-1.69608731e-09 2.92935518e-27 9.79860639e-10] [ 6.77450442e-09 -4.08681206e-27 1.77611373e-09] [-6.77450442e-09 4.08424223e-27 -1.77611373e-09] [ 6.77450442e-09 -4.08424223e-27 1.77611373e-09] [-6.77450442e-09 4.08424223e-27 -1.77611373e-09] [ 2.08112537e-09 -1.44603886e-27 4.02218313e-10] [-2.08112537e-09 1.44603886e-27 -4.02218313e-10] [ 2.08112537e-09 -1.44603886e-27 4.02218313e-10] [-2.08112537e-09 1.44603886e-27 -4.02218313e-10] [ 6.29112326e-10 1.18064756e-27 1.33392664e-09] [-6.29112326e-10 -1.18064756e-27 -1.33392664e-09] [ 6.29112326e-10 1.18064756e-27 1.33392664e-09] [-6.29112326e-10 -1.18064756e-27 -1.33392664e-09] [ 1.63599442e-09 5.35382984e-28 1.57145815e-09] [-1.63599442e-09 -5.35382984e-28 -1.57145815e-09] [ 1.63599442e-09 5.35382984e-28 1.57145815e-09] [-1.63599442e-09 -5.35382984e-28 -1.57145815e-09] [ 5.22164350e-09 1.82688457e-27 5.09713144e-09] [-5.22164350e-09 -1.82688457e-27 -5.09713144e-09] [ 5.22164350e-09 1.82688457e-27 5.09713144e-09] [-5.22164350e-09 -1.82394762e-27 -5.09713144e-09] [ 1.39720613e-09 -2.95900111e-27 -1.21987053e-09] [-1.39720613e-09 2.95900111e-27 1.21987053e-09] [ 1.39720613e-09 -2.95900111e-27 -1.21987053e-09] [-1.39720613e-09 2.95900111e-27 1.21987053e-09] [-2.80593497e-09 1.70472191e-09 1.01415743e-10] [ 2.80593497e-09 1.70472191e-09 -1.01415743e-10] [-2.80593497e-09 1.70472191e-09 1.01415743e-10] [ 2.80593497e-09 1.70472191e-09 -1.01415743e-10] [ 2.80593497e-09 -1.70472191e-09 -1.01415743e-10] [-2.80593497e-09 -1.70472191e-09 1.01415743e-10] [ 2.80593497e-09 -1.70472191e-09 -1.01415743e-10] [-2.80593497e-09 -1.70472191e-09 1.01415743e-10] [ 1.03245035e-09 -6.54710450e-10 -1.10766557e-09] [-1.03245035e-09 -6.54710450e-10 1.10766557e-09] [ 1.03245035e-09 -6.54710450e-10 -1.10766557e-09] [-1.03245035e-09 -6.54710450e-10 1.10766557e-09] [-1.03245035e-09 6.54710450e-10 1.10766557e-09] [ 1.03245035e-09 6.54710450e-10 -1.10766557e-09] [-1.03245035e-09 6.54710450e-10 1.10766557e-09] [ 1.03245035e-09 6.54710450e-10 -1.10766557e-09] [ 5.89062709e-10 -4.40904447e-10 -9.61288405e-10] [-5.89062709e-10 -4.40904447e-10 9.61288405e-10] [ 5.89062709e-10 -4.40904447e-10 -9.61288405e-10] [-5.89062709e-10 -4.40904447e-10 9.61288405e-10] [-5.89062709e-10 4.40904447e-10 9.61288405e-10] [ 5.89062709e-10 4.40904447e-10 -9.61288405e-10] [-5.89062709e-10 4.40904447e-10 9.61288405e-10] [ 5.89062709e-10 4.40904447e-10 -9.61288405e-10] [-1.38951416e-09 -3.01235056e-09 -1.63435210e-09] [ 1.38951416e-09 -3.01235056e-09 1.63435210e-09] [-1.38951416e-09 -3.01235056e-09 -1.63435210e-09] [ 1.38951416e-09 -3.01235056e-09 1.63435210e-09] [ 1.38951416e-09 3.01235056e-09 1.63435210e-09] [-1.38951416e-09 3.01235056e-09 -1.63435210e-09] [ 1.38951416e-09 3.01235056e-09 1.63435210e-09] [-1.38951416e-09 3.01235056e-09 -1.63435210e-09] [ 1.89275485e-09 -2.76295422e-09 1.63327728e-09] [-1.89275485e-09 -2.76295422e-09 -1.63327728e-09] [ 1.89275485e-09 -2.76295422e-09 1.63327728e-09] [-1.89275485e-09 -2.76295422e-09 -1.63327728e-09] [-1.89275485e-09 2.76295422e-09 -1.63327728e-09] [ 1.89275485e-09 2.76295422e-09 1.63327728e-09] [-1.89275485e-09 2.76295422e-09 -1.63327728e-09] [ 1.89275485e-09 2.76295422e-09 1.63327728e-09] [-1.47485829e-09 1.10953281e-09 1.79268422e-09] [ 1.47485829e-09 1.10953281e-09 -1.79268422e-09] [-1.47485829e-09 1.10953281e-09 1.79268422e-09] [ 1.47485829e-09 1.10953281e-09 -1.79268422e-09] [ 1.47485829e-09 -1.10953281e-09 -1.79268422e-09] [-1.47485829e-09 -1.10953281e-09 1.79268422e-09] [ 1.47485829e-09 -1.10953281e-09 -1.79268422e-09] [-1.47485829e-09 -1.10953281e-09 1.79268422e-09] [ 3.21843338e-10 -2.14341521e-10 6.77359070e-10] [-3.21843338e-10 -2.14341521e-10 -6.77359070e-10] [ 3.21843338e-10 -2.14341521e-10 6.77359070e-10] [-3.21843338e-10 -2.14341521e-10 -6.77359070e-10] [-3.21843338e-10 2.14341521e-10 -6.77359070e-10] [ 3.21843338e-10 2.14341521e-10 6.77359070e-10] [-3.21843338e-10 2.14341521e-10 -6.77359070e-10] [ 3.21843338e-10 2.14341521e-10 6.77359070e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.60940386e-09 6.81999811e-27 1.81983613e-09] [ 4.60940386e-09 -6.82293506e-27 -1.81983613e-09] [-4.60940386e-09 6.81999811e-27 1.81983613e-09] [ 4.60940386e-09 -6.81999811e-27 -1.81983613e-09] [ 5.31483551e-10 2.63204860e-09 2.80721173e-10] [-5.31483551e-10 2.63204860e-09 -2.80721173e-10] [ 5.31483551e-10 2.63204860e-09 2.80721173e-10] [-5.31483551e-10 2.63204860e-09 -2.80721173e-10] [-5.31483551e-10 -2.63204860e-09 -2.80721173e-10] [ 5.31483551e-10 -2.63204860e-09 2.80721173e-10] [-5.31483551e-10 -2.63204860e-09 -2.80721173e-10] [ 5.31483551e-10 -2.63204860e-09 2.80721173e-10]] stress = [4.68994717e-11 1.39753911e-11 8.75866525e-11 5.81020742e-29 5.43938865e-11 5.61363801e-29] energy per atom = -18.196714905996554 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0