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 16:34:53 -1315.395509 16.442908 BFGS: 1 16:34:53 -1320.205420 16.512072 BFGS: 2 16:34:55 -1324.216061 16.541908 BFGS: 3 16:34:56 -1328.128044 16.558754 BFGS: 4 16:34:57 -1332.038165 16.571115 BFGS: 5 16:34:58 -1335.951306 16.583420 BFGS: 6 16:34:59 -1339.864471 16.588765 BFGS: 7 16:35:00 -1343.769114 16.588275 BFGS: 8 16:35:00 -1347.653963 16.580315 BFGS: 9 16:35:01 -1351.507000 16.566437 BFGS: 10 16:35:01 -1355.315061 16.546781 BFGS: 11 16:35:01 -1359.069283 16.522063 BFGS: 12 16:35:02 -1362.761395 16.494216 BFGS: 13 16:35:04 -1366.388386 16.460887 BFGS: 14 16:35:06 -1369.949815 16.426725 BFGS: 15 16:35:07 -1373.447237 16.391001 BFGS: 16 16:35:07 -1376.885203 16.354262 BFGS: 17 16:35:08 -1380.270330 16.318943 BFGS: 18 16:35:09 -1383.605384 16.281301 BFGS: 19 16:35:10 -1386.897039 16.242396 BFGS: 20 16:35:11 -1390.150337 16.205373 BFGS: 21 16:35:12 -1393.369349 16.165940 BFGS: 22 16:35:13 -1396.558817 16.127925 BFGS: 23 16:35:13 -1399.722160 16.089741 BFGS: 24 16:35:14 -1402.860807 16.050646 BFGS: 25 16:35:15 -1405.972855 16.011781 BFGS: 26 16:35:16 -1409.058296 15.971698 BFGS: 27 16:35:16 -1412.116913 15.931646 BFGS: 28 16:35:17 -1415.144781 15.892181 BFGS: 29 16:35:17 -1418.140315 15.853465 BFGS: 30 16:35:18 -1421.101798 15.816039 BFGS: 31 16:35:18 -1424.027887 15.780026 BFGS: 32 16:35:18 -1426.917024 15.746148 BFGS: 33 16:35:18 -1429.770126 15.713799 BFGS: 34 16:35:18 -1432.586147 15.684405 BFGS: 35 16:35:19 -1435.366648 15.659787 BFGS: 36 16:35:19 -1438.111759 15.635464 BFGS: 37 16:35:20 -1440.823125 15.611748 BFGS: 38 16:35:20 -1443.503381 15.590201 BFGS: 39 16:35:21 -1446.155110 15.571619 BFGS: 40 16:35:22 -1448.781068 15.554866 BFGS: 41 16:35:22 -1451.384366 15.540302 BFGS: 42 16:35:23 -1453.967796 15.527434 BFGS: 43 16:35:23 -1456.534471 15.516151 BFGS: 44 16:35:23 -1459.086569 15.505370 BFGS: 45 16:35:23 -1461.627340 15.495089 BFGS: 46 16:35:23 -1464.157969 15.484579 BFGS: 47 16:35:24 -1466.680993 15.474935 BFGS: 48 16:35:25 -1469.197908 15.466224 BFGS: 49 16:35:26 -1471.709609 15.458077 BFGS: 50 16:35:26 -1474.216131 15.449139 BFGS: 51 16:35:27 -1476.718846 15.439037 BFGS: 52 16:35:27 -1479.217636 15.429799 BFGS: 53 16:35:28 -1481.712523 15.420363 BFGS: 54 16:35:28 -1484.202268 15.409300 BFGS: 55 16:35:29 -1486.687498 15.397630 BFGS: 56 16:35:30 -1489.167673 15.387608 BFGS: 57 16:35:30 -1491.641570 15.374944 BFGS: 58 16:35:31 -1494.108784 15.363149 BFGS: 59 16:35:31 -1496.568947 15.349712 BFGS: 60 16:35:32 -1499.021368 15.337121 BFGS: 61 16:35:33 -1501.466177 15.323170 BFGS: 62 16:35:33 -1503.902063 15.311495 BFGS: 63 16:35:34 -1506.329668 15.297981 BFGS: 64 16:35:35 -1508.746910 15.285428 BFGS: 65 16:35:35 -1511.153676 15.272352 BFGS: 66 16:35:36 -1513.550169 15.259444 BFGS: 67 16:35:36 -1515.935213 15.246011 BFGS: 68 16:35:36 -1518.308368 15.233730 BFGS: 69 16:35:37 -1520.670336 15.219625 BFGS: 70 16:35:37 -1523.020518 15.207135 BFGS: 71 16:35:38 -1525.358867 15.194850 BFGS: 72 16:35:38 -1527.685311 15.181640 BFGS: 73 16:35:38 -1530.000375 15.169203 BFGS: 74 16:35:38 -1532.304445 15.158188 BFGS: 75 16:35:38 -1534.597177 15.145593 BFGS: 76 16:35:38 -1536.880085 15.133595 BFGS: 77 16:35:38 -1539.152877 15.122362 BFGS: 78 16:35:38 -1541.416555 15.110922 BFGS: 79 16:35:39 -1543.670805 15.100364 BFGS: 80 16:35:39 -1545.916584 15.088140 BFGS: 81 16:35:39 -1548.153946 15.076776 BFGS: 82 16:35:39 -1550.384894 15.064827 BFGS: 83 16:35:39 -1552.608157 15.054520 BFGS: 84 16:35:39 -1554.825068 15.043047 BFGS: 85 16:35:39 -1557.035383 15.031542 BFGS: 86 16:35:40 -1559.240071 15.020125 BFGS: 87 16:35:40 -1561.438385 15.008243 BFGS: 88 16:35:40 -1563.631593 14.996559 BFGS: 89 16:35:40 -1565.819680 14.984456 BFGS: 90 16:35:40 -1568.003468 14.971888 BFGS: 91 16:35:40 -1570.182332 14.959532 BFGS: 92 16:35:41 -1572.356849 14.946885 BFGS: 93 16:35:41 -1574.526769 14.933897 BFGS: 94 16:35:41 -1576.692404 14.920879 BFGS: 95 16:35:41 -1578.853269 14.909025 BFGS: 96 16:35:42 -1581.009651 14.898115 BFGS: 97 16:35:43 -1583.161031 14.884982 BFGS: 98 16:35:44 -1585.307297 14.870955 BFGS: 99 16:35:44 -1587.448257 14.860061 BFGS: 100 16:35:45 -1589.582959 14.847805 BFGS: 101 16:35:45 -1591.711429 14.833809 BFGS: 102 16:35:45 -1593.834082 14.820327 BFGS: 103 16:35:45 -1595.950719 14.806136 BFGS: 104 16:35:46 -1598.061623 14.791792 BFGS: 105 16:35:46 -1600.166394 14.778348 BFGS: 106 16:35:47 -1602.264387 14.763663 BFGS: 107 16:35:48 -1604.355604 14.749866 BFGS: 108 16:35:49 -1606.439874 14.736418 BFGS: 109 16:35:50 -1608.517649 14.722204 BFGS: 110 16:35:51 -1610.588602 14.707485 BFGS: 111 16:35:51 -1612.652461 14.692487 BFGS: 112 16:35:52 -1614.709270 14.678733 BFGS: 113 16:35:53 -1616.758457 14.663508 BFGS: 114 16:35:53 -1618.800538 14.648180 BFGS: 115 16:35:54 -1620.835157 14.632722 BFGS: 116 16:35:55 -1622.862744 14.617232 BFGS: 117 16:35:56 -1624.883012 14.603279 BFGS: 118 16:35:57 -1626.896017 14.587111 BFGS: 119 16:35:58 -1628.901368 14.572836 BFGS: 120 16:35:59 -1630.900621 14.556699 BFGS: 121 16:35:59 -1632.892127 14.540290 BFGS: 122 16:36:01 -1634.877133 14.525194 BFGS: 123 16:36:02 -1636.854372 14.512127 BFGS: 124 16:36:03 -1638.824492 14.493911 BFGS: 125 16:36:03 -1640.787281 14.477757 BFGS: 126 16:36:04 -1642.743660 14.460492 BFGS: 127 16:36:05 -1644.692329 14.444009 BFGS: 128 16:36:05 -1646.634094 14.425495 BFGS: 129 16:36:06 -1648.568711 14.407899 BFGS: 130 16:36:07 -1650.496590 14.389401 BFGS: 131 16:36:07 -1652.417303 14.370067 BFGS: 132 16:36:08 -1654.331211 14.350381 BFGS: 133 16:36:09 -1656.237605 14.329657 BFGS: 134 16:36:09 -1658.137323 14.310574 BFGS: 135 16:36:10 -1660.030322 14.291919 BFGS: 136 16:36:10 -1661.916246 14.271258 BFGS: 137 16:36:11 -1663.795369 14.250901 BFGS: 138 16:36:12 -1665.667445 14.229731 BFGS: 139 16:36:12 -1667.532383 14.206797 BFGS: 140 16:36:13 -1669.390554 14.184817 BFGS: 141 16:36:14 -1671.241260 14.161029 BFGS: 142 16:36:15 -1673.085170 14.136422 BFGS: 143 16:36:15 -1674.921914 14.111966 BFGS: 144 16:36:15 -1676.751996 14.087267 BFGS: 145 16:36:16 -1678.574499 14.062492 BFGS: 146 16:36:17 -1680.390076 14.036545 BFGS: 147 16:36:18 -1682.198147 14.010578 BFGS: 148 16:36:18 -1683.999525 13.984489 BFGS: 149 16:36:19 -1685.793699 13.957594 BFGS: 150 16:36:20 -1687.581437 13.931036 BFGS: 151 16:36:21 -1689.361012 13.904139 BFGS: 152 16:36:22 -1691.133934 13.876430 BFGS: 153 16:36:22 -1692.898933 13.847216 BFGS: 154 16:36:23 -1694.657158 13.817327 BFGS: 155 16:36:24 -1696.407342 13.788733 BFGS: 156 16:36:25 -1698.150832 13.758463 BFGS: 157 16:36:26 -1699.886132 13.728002 BFGS: 158 16:36:27 -1701.614166 13.695660 BFGS: 159 16:36:28 -1703.334347 13.663941 BFGS: 160 16:36:29 -1705.047223 13.631183 BFGS: 161 16:36:29 -1706.751682 13.599358 BFGS: 162 16:36:30 -1708.448398 13.567694 BFGS: 163 16:36:31 -1710.136362 13.536019 BFGS: 164 16:36:32 -1711.815897 13.502486 BFGS: 165 16:36:32 -1713.486526 13.467594 BFGS: 166 16:36:33 -1715.148627 13.434081 BFGS: 167 16:36:34 -1716.801495 13.399658 BFGS: 168 16:36:35 -1718.445440 13.362999 BFGS: 169 16:36:36 -1720.080613 13.326563 BFGS: 170 16:36:37 -1721.706754 13.290471 BFGS: 171 16:36:37 -1723.324200 13.251506 BFGS: 172 16:36:38 -1724.932039 13.213398 BFGS: 173 16:36:38 -1726.531110 13.174918 BFGS: 174 16:36:39 -1728.120307 13.135416 BFGS: 175 16:36:40 -1729.700069 13.094745 BFGS: 176 16:36:41 -1731.269969 13.053984 BFGS: 177 16:36:41 -1732.830404 13.012500 BFGS: 178 16:36:41 -1734.380416 12.971595 BFGS: 179 16:36:42 -1735.920295 12.927931 BFGS: 180 16:36:43 -1737.450642 12.886513 BFGS: 181 16:36:44 -1738.970076 12.840984 BFGS: 182 16:36:44 -1740.478953 12.797249 BFGS: 183 16:36:45 -1741.977105 12.750147 BFGS: 184 16:36:45 -1743.464722 12.704423 BFGS: 185 16:36:46 -1744.941626 12.655773 BFGS: 186 16:36:47 -1746.408035 12.608500 BFGS: 187 16:36:47 -1747.863766 12.560072 BFGS: 188 16:36:47 -1749.309031 12.513819 BFGS: 189 16:36:47 -1750.742968 12.462831 BFGS: 190 16:36:48 -1752.166201 12.413085 BFGS: 191 16:36:48 -1753.578919 12.361599 BFGS: 192 16:36:48 -1754.979822 12.309046 BFGS: 193 16:36:48 -1756.369713 12.254992 BFGS: 194 16:36:49 -1757.747712 12.204425 BFGS: 195 16:36:49 -1759.114433 12.149807 BFGS: 196 16:36:49 -1760.468578 12.093788 BFGS: 197 16:36:49 -1761.812144 12.036009 BFGS: 198 16:36:49 -1763.143128 11.978072 BFGS: 199 16:36:49 -1764.463817 11.920000 BFGS: 200 16:36:50 -1765.772034 11.860712 BFGS: 201 16:36:50 -1767.069618 11.799194 BFGS: 202 16:36:51 -1768.354743 11.738628 BFGS: 203 16:36:52 -1769.628470 11.675124 BFGS: 204 16:36:52 -1770.890264 11.610552 BFGS: 205 16:36:52 -1772.139962 11.545778 BFGS: 206 16:36:52 -1773.377602 11.479967 BFGS: 207 16:36:52 -1774.602248 11.414267 BFGS: 208 16:36:52 -1775.814993 11.344981 BFGS: 209 16:36:53 -1777.014711 11.275674 BFGS: 210 16:36:53 -1778.202213 11.204849 BFGS: 211 16:36:53 -1779.376401 11.132927 BFGS: 212 16:36:53 -1780.538078 11.058720 BFGS: 213 16:36:53 -1781.686220 10.983535 BFGS: 214 16:36:53 -1782.821256 10.906055 BFGS: 215 16:36:53 -1783.942825 10.829284 BFGS: 216 16:36:54 -1785.051185 10.750240 BFGS: 217 16:36:54 -1786.145873 10.671197 BFGS: 218 16:36:54 -1787.227382 10.588438 BFGS: 219 16:36:54 -1788.295576 10.505771 BFGS: 220 16:36:54 -1789.349638 10.421407 BFGS: 221 16:36:54 -1790.390138 10.335045 BFGS: 222 16:36:55 -1791.416462 10.247752 BFGS: 223 16:36:55 -1792.429089 10.158192 BFGS: 224 16:36:55 -1793.427332 10.069672 BFGS: 225 16:36:56 -1794.411607 9.978462 BFGS: 226 16:36:56 -1795.381337 9.885885 BFGS: 227 16:36:56 -1796.337126 9.792965 BFGS: 228 16:36:57 -1797.278115 9.696565 BFGS: 229 16:36:57 -1798.205099 9.599922 BFGS: 230 16:36:58 -1799.117319 9.501110 BFGS: 231 16:36:58 -1800.015364 9.401511 BFGS: 232 16:36:59 -1800.898841 9.302300 BFGS: 233 16:36:59 -1801.768013 9.200523 BFGS: 234 16:37:00 -1802.622512 9.097414 BFGS: 235 16:37:00 -1803.462735 8.994696 BFGS: 236 16:37:01 -1804.288374 8.890560 BFGS: 237 16:37:02 -1805.099685 8.784813 BFGS: 238 16:37:03 -1805.896582 8.679683 BFGS: 239 16:37:04 -1806.679060 8.572841 BFGS: 240 16:37:04 -1807.447321 8.464145 BFGS: 241 16:37:04 -1808.201207 8.354788 BFGS: 242 16:37:05 -1808.941138 8.248038 BFGS: 243 16:37:06 -1809.666604 8.137438 BFGS: 244 16:37:06 -1810.377986 8.027417 BFGS: 245 16:37:06 -1811.074997 7.915625 BFGS: 246 16:37:07 -1811.757998 7.803831 BFGS: 247 16:37:07 -1812.427025 7.692512 BFGS: 248 16:37:07 -1813.082020 7.580563 BFGS: 249 16:37:07 -1813.723278 7.467783 BFGS: 250 16:37:07 -1814.350790 7.355269 BFGS: 251 16:37:07 -1814.964795 7.245359 BFGS: 252 16:37:08 -1815.565135 7.131932 BFGS: 253 16:37:08 -1816.151916 7.016716 BFGS: 254 16:37:09 -1816.725514 6.905277 BFGS: 255 16:37:09 -1817.285617 6.789715 BFGS: 256 16:37:10 -1817.832827 6.678281 BFGS: 257 16:37:11 -1818.366811 6.565154 BFGS: 258 16:37:11 -1818.888191 6.452538 BFGS: 259 16:37:12 -1819.396542 6.339889 BFGS: 260 16:37:12 -1819.892868 6.228712 BFGS: 261 16:37:13 -1820.376510 6.117315 BFGS: 262 16:37:14 -1820.848289 6.006155 BFGS: 263 16:37:15 -1821.307704 5.895290 BFGS: 264 16:37:15 -1821.755372 5.783246 BFGS: 265 16:37:16 -1822.191219 5.674245 BFGS: 266 16:37:17 -1822.615616 5.563557 BFGS: 267 16:37:17 -1823.028680 5.459069 BFGS: 268 16:37:18 -1823.430584 5.347907 BFGS: 269 16:37:18 -1823.821805 5.244223 BFGS: 270 16:37:19 -1824.202348 5.134724 BFGS: 271 16:37:20 -1824.572684 5.032659 BFGS: 272 16:37:21 -1824.932909 4.926919 BFGS: 273 16:37:22 -1825.283552 4.826440 BFGS: 274 16:37:22 -1825.624659 4.724529 BFGS: 275 16:37:23 -1825.956736 4.625594 BFGS: 276 16:37:23 -1826.279867 4.525486 BFGS: 277 16:37:24 -1826.594313 4.427396 BFGS: 278 16:37:24 -1826.900365 4.331751 BFGS: 279 16:37:25 -1827.198354 4.235711 BFGS: 280 16:37:25 -1827.488627 4.142210 BFGS: 281 16:37:26 -1827.771504 4.048720 BFGS: 282 16:37:26 -1828.047191 3.959279 BFGS: 283 16:37:27 -1828.316230 3.869614 BFGS: 284 16:37:27 -1828.578764 3.783555 BFGS: 285 16:37:28 -1828.835184 3.695921 BFGS: 286 16:37:28 -1829.085769 3.615545 BFGS: 287 16:37:28 -1829.330995 3.531416 BFGS: 288 16:37:29 -1829.571021 3.452981 BFGS: 289 16:37:29 -1829.806153 3.370783 BFGS: 290 16:37:29 -1830.036582 3.295198 BFGS: 291 16:37:29 -1830.262730 3.216874 BFGS: 292 16:37:30 -1830.484726 3.144680 BFGS: 293 16:37:30 -1830.703079 3.071035 BFGS: 294 16:37:31 -1830.917793 3.001157 BFGS: 295 16:37:32 -1831.129473 2.931867 BFGS: 296 16:37:32 -1831.337961 2.863102 BFGS: 297 16:37:33 -1831.543785 2.798408 BFGS: 298 16:37:33 -1831.747177 2.735810 BFGS: 299 16:37:33 -1831.948342 2.673115 BFGS: 300 16:37:34 -1832.147365 2.610637 BFGS: 301 16:37:35 -1832.344468 2.551364 BFGS: 302 16:37:35 -1832.539847 2.491853 BFGS: 303 16:37:36 -1832.733685 2.435430 BFGS: 304 16:37:36 -1832.926145 2.379521 BFGS: 305 16:37:37 -1833.117388 2.325303 BFGS: 306 16:37:37 -1833.307489 2.271285 BFGS: 307 16:37:38 -1833.496612 2.219278 BFGS: 308 16:37:38 -1833.684872 2.168271 BFGS: 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674 16:40:00 -1890.498225 1.854142 BFGS: 675 16:40:01 -1890.593402 1.774545 BFGS: 676 16:40:01 -1890.677480 1.645005 BFGS: 677 16:40:02 -1890.753514 1.500541 BFGS: 678 16:40:02 -1890.816096 1.265190 BFGS: 679 16:40:03 -1890.878801 1.154546 BFGS: 680 16:40:03 -1890.928004 1.163550 BFGS: 681 16:40:04 -1891.006705 1.051303 BFGS: 682 16:40:04 -1891.055458 0.947544 BFGS: 683 16:40:05 -1891.092461 0.943990 BFGS: 684 16:40:06 -1891.123522 0.903201 BFGS: 685 16:40:06 -1891.155707 0.812609 BFGS: 686 16:40:07 -1891.196508 0.647911 BFGS: 687 16:40:07 -1891.251850 0.591971 BFGS: 688 16:40:08 -1891.295251 0.565259 BFGS: 689 16:40:08 -1891.328905 0.563554 BFGS: 690 16:40:09 -1891.356457 0.607519 BFGS: 691 16:40:09 -1891.405015 0.668517 BFGS: 692 16:40:09 -1891.445870 0.667159 BFGS: 693 16:40:10 -1891.475635 0.691214 BFGS: 694 16:40:10 -1891.499504 0.650984 BFGS: 695 16:40:11 -1891.520238 0.575007 BFGS: 696 16:40:11 -1891.539827 0.454818 BFGS: 697 16:40:11 -1891.564643 0.418510 BFGS: 698 16:40:12 -1891.585084 0.389620 BFGS: 699 16:40:12 -1891.601942 0.344544 BFGS: 700 16:40:12 -1891.617754 0.315148 BFGS: 701 16:40:12 -1891.629921 0.343450 BFGS: 702 16:40:13 -1891.639699 0.337564 BFGS: 703 16:40:13 -1891.648568 0.300583 BFGS: 704 16:40:13 -1891.658154 0.239814 BFGS: 705 16:40:13 -1891.667745 0.207605 BFGS: 706 16:40:14 -1891.674319 0.228281 BFGS: 707 16:40:14 -1891.678741 0.234266 BFGS: 708 16:40:15 -1891.682273 0.224545 BFGS: 709 16:40:15 -1891.685000 0.204263 BFGS: 710 16:40:16 -1891.687108 0.179149 BFGS: 711 16:40:16 -1891.689467 0.148928 BFGS: 712 16:40:16 -1891.693042 0.106558 BFGS: 713 16:40:17 -1891.698424 0.114427 BFGS: 714 16:40:18 -1891.703988 0.134466 BFGS: 715 16:40:18 -1891.707680 0.136877 BFGS: 716 16:40:19 -1891.710024 0.137046 BFGS: 717 16:40:19 -1891.711927 0.128357 BFGS: 718 16:40:19 -1891.714121 0.169910 BFGS: 719 16:40:19 -1891.716129 0.210423 BFGS: 720 16:40:19 -1891.718321 0.246660 BFGS: 721 16:40:19 -1891.720367 0.260683 BFGS: 722 16:40:19 -1891.722658 0.252466 BFGS: 723 16:40:20 -1891.724378 0.223757 BFGS: 724 16:40:20 -1891.725858 0.226336 BFGS: 725 16:40:20 -1891.727484 0.253969 BFGS: 726 16:40:20 -1891.730241 0.288685 BFGS: 727 16:40:20 -1891.734770 0.318145 BFGS: 728 16:40:20 -1891.738923 0.340579 BFGS: 729 16:40:20 -1891.743270 0.352837 BFGS: 730 16:40:21 -1891.747732 0.374671 BFGS: 731 16:40:21 -1891.752371 0.395468 BFGS: 732 16:40:22 -1891.758101 0.413364 BFGS: 733 16:40:22 -1891.764768 0.427761 BFGS: 734 16:40:23 -1891.773403 0.437855 BFGS: 735 16:40:24 -1891.784331 0.444747 BFGS: 736 16:40:24 -1891.798064 0.448830 BFGS: 737 16:40:25 -1891.815045 0.449548 BFGS: 738 16:40:26 -1891.835820 0.447435 BFGS: 739 16:40:26 -1891.860555 0.443468 BFGS: 740 16:40:27 -1891.889385 0.432460 BFGS: 741 16:40:27 -1891.921883 0.419554 BFGS: 742 16:40:27 -1891.957259 0.404088 BFGS: 743 16:40:28 -1891.994221 0.389278 BFGS: 744 16:40:28 -1892.031376 0.372913 BFGS: 745 16:40:29 -1892.068077 0.356153 BFGS: 746 16:40:29 -1892.103309 0.338077 BFGS: 747 16:40:29 -1892.136823 0.352053 BFGS: 748 16:40:30 -1892.168303 0.366842 BFGS: 749 16:40:30 -1892.197446 0.379429 BFGS: 750 16:40:31 -1892.224147 0.390523 BFGS: 751 16:40:31 -1892.248195 0.400341 BFGS: 752 16:40:32 -1892.269818 0.407067 BFGS: 753 16:40:33 -1892.288965 0.414613 BFGS: 754 16:40:34 -1892.305877 0.419416 BFGS: 755 16:40:34 -1892.320508 0.425268 BFGS: 756 16:40:35 -1892.333117 0.429831 BFGS: 757 16:40:35 -1892.343930 0.434305 BFGS: 758 16:40:36 -1892.353093 0.439225 BFGS: 759 16:40:36 -1892.360920 0.444028 BFGS: 760 16:40:37 -1892.367629 0.450898 BFGS: 761 16:40:37 -1892.373414 0.450127 BFGS: 762 16:40:37 -1892.378944 0.456360 BFGS: 763 16:40:38 -1892.384303 0.442270 BFGS: 764 16:40:38 -1892.391119 0.437393 BFGS: 765 16:40:38 -1892.400037 0.441959 BFGS: 766 16:40:39 -1892.412434 0.401415 BFGS: 767 16:40:39 -1892.425743 0.333065 BFGS: 768 16:40:40 -1892.436407 0.228922 BFGS: 769 16:40:40 -1892.442929 0.167121 BFGS: 770 16:40:41 -1892.446562 0.142653 BFGS: 771 16:40:41 -1892.448841 0.145668 BFGS: 772 16:40:42 -1892.450563 0.163490 BFGS: 773 16:40:42 -1892.451720 0.178994 BFGS: 774 16:40:43 -1892.452669 0.178250 BFGS: 775 16:40:43 -1892.453317 0.167120 BFGS: 776 16:40:43 -1892.453978 0.141735 BFGS: 777 16:40:44 -1892.454701 0.106356 BFGS: 778 16:40:44 -1892.455451 0.070303 BFGS: 779 16:40:45 -1892.456236 0.052547 BFGS: 780 16:40:45 -1892.456747 0.051600 BFGS: 781 16:40:46 -1892.456975 0.048215 BFGS: 782 16:40:46 -1892.457083 0.045697 BFGS: 783 16:40:47 -1892.457299 0.035849 BFGS: 784 16:40:47 -1892.457556 0.028065 BFGS: 785 16:40:48 -1892.458138 0.018804 BFGS: 786 16:40:48 -1892.458311 0.008149 BFGS: 787 16:40:49 -1892.458348 0.003548 BFGS: 788 16:40:50 -1892.458350 0.001107 BFGS: 789 16:40:50 -1892.458350 0.000532 BFGS: 790 16:40:51 -1892.458350 0.000264 BFGS: 791 16:40:51 -1892.458350 0.000068 BFGS: 792 16:40:52 -1892.458350 0.000032 BFGS: 793 16:40:52 -1892.458350 0.000007 BFGS: 794 16:40:53 -1892.458350 0.000003 BFGS: 795 16:40:53 -1892.458350 0.000001 BFGS: 796 16:40:54 -1892.458350 0.000001 BFGS: 797 16:40:54 -1892.458350 0.000000 BFGS: 798 16:40:55 -1892.458350 0.000000 BFGS: 799 16:40:56 -1892.458350 0.000000 BFGS: 800 16:40:56 -1892.458350 0.000000 BFGS: 801 16:40:57 -1892.458350 0.000000 BFGS: 802 16:40:57 -1892.458350 0.000000 BFGS: 803 16:40:58 -1892.458350 0.000000 Minimization converged after 803 steps. Maximum force component: 6.804762912281375e-09 eV/Angstrom Maximum stress component: 8.601940917832873e-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 1.00000000e+00] [3.67597551e-01 0.00000000e+00 5.16871658e-01] [6.32402449e-01 3.62111984e-34 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 2.74170502e-33 7.53913713e-01] [1.65896289e-01 6.20763402e-34 2.46086287e-01] [3.34103711e-01 5.00000000e-01 7.53913713e-01] [6.65896289e-01 5.00000000e-01 2.46086287e-01] [3.18605787e-01 1.57777365e-33 2.77379528e-01] [6.81394213e-01 1.08633595e-33 7.22620472e-01] [8.18605787e-01 5.00000000e-01 2.77379528e-01] [1.81394213e-01 5.00000000e-01 7.22620472e-01] [4.08525684e-01 2.06921134e-33 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 9.82875386e-34 5.82625824e-01] [5.44858655e-02 5.94898260e-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 2.01748106e-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 6.20763402e-34 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] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.81371838e-01 0.00000000e+00 7.69966624e-01] [1.86281616e-02 9.05279961e-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([[19.033073177028523, 2.717671934082013e-17, -1.2347387335720625], [1.3970060187271287e-17, 7.446044423972221, -5.769368108675004e-18], [-16.673782227078128, -2.7680301243745977e-17, 9.00760528033265]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.62506064e-10 9.91801915e-28 -1.56563247e-09] [-1.62506064e-10 -9.91801915e-28 1.56563247e-09] [ 1.62506064e-10 9.91801915e-28 -1.56563247e-09] [-1.62506064e-10 -9.91801915e-28 1.56563247e-09] [ 1.61164411e-09 2.80171428e-27 -1.12897649e-09] [-1.61164411e-09 -2.80098004e-27 1.12897649e-09] [ 1.61164411e-09 2.80171428e-27 -1.12897649e-09] [-1.61164411e-09 -2.80171428e-27 1.12897649e-09] [ 6.80476291e-09 8.67001715e-27 1.70009832e-09] [-6.80476291e-09 -8.67001715e-27 -1.70009832e-09] [ 6.80476291e-09 8.67001715e-27 1.70009832e-09] [-6.80476291e-09 -8.67001715e-27 -1.70009832e-09] [ 2.19032438e-09 2.91898523e-27 2.84684121e-10] [-2.19032438e-09 -2.91898523e-27 -2.84684121e-10] [ 2.19032438e-09 2.91898523e-27 2.84684121e-10] [-2.19032438e-09 -2.91898523e-27 -2.84684121e-10] [ 6.43526663e-10 3.05601974e-28 1.21349490e-09] [-6.43526663e-10 -3.05601974e-28 -1.21349490e-09] [ 6.43526663e-10 3.05601974e-28 1.21349490e-09] [-6.43526663e-10 -3.05601974e-28 -1.21349490e-09] [ 1.49500732e-09 1.25705221e-27 1.69933329e-09] [-1.49500732e-09 -1.25705221e-27 -1.69933329e-09] [ 1.49500732e-09 1.25705221e-27 1.69933329e-09] [-1.49500732e-09 -1.25705221e-27 -1.69933329e-09] [ 5.46635920e-09 5.14970541e-27 5.08074126e-09] [-5.46635920e-09 -5.14970541e-27 -5.08074126e-09] [ 5.46635920e-09 5.14970541e-27 5.08074126e-09] [-5.46635920e-09 -5.14970541e-27 -5.08074126e-09] [ 1.62169249e-09 2.81027764e-27 -1.12079450e-09] [-1.62169249e-09 -2.81101188e-27 1.12079450e-09] [ 1.62169249e-09 2.81174612e-27 -1.12079450e-09] [-1.62169249e-09 -2.81174612e-27 1.12079450e-09] [-2.87476957e-09 1.45929078e-09 2.47246663e-10] [ 2.87476957e-09 1.45929078e-09 -2.47246663e-10] [-2.87476957e-09 1.45929078e-09 2.47246663e-10] [ 2.87476957e-09 1.45929078e-09 -2.47246663e-10] [ 2.87476957e-09 -1.45929078e-09 -2.47246663e-10] [-2.87476957e-09 -1.45929078e-09 2.47246663e-10] [ 2.87476957e-09 -1.45929078e-09 -2.47246663e-10] [-2.87476957e-09 -1.45929078e-09 2.47246663e-10] [ 1.03114215e-09 -7.04420531e-10 -1.20784005e-09] [-1.03114215e-09 -7.04420531e-10 1.20784005e-09] [ 1.03114215e-09 -7.04420531e-10 -1.20784005e-09] [-1.03114215e-09 -7.04420531e-10 1.20784005e-09] [-1.03114215e-09 7.04420531e-10 1.20784005e-09] [ 1.03114215e-09 7.04420531e-10 -1.20784005e-09] [-1.03114215e-09 7.04420531e-10 1.20784005e-09] [ 1.03114215e-09 7.04420531e-10 -1.20784005e-09] [ 4.58102502e-10 -4.95426801e-10 -8.74891390e-10] [-4.58102502e-10 -4.95426801e-10 8.74891390e-10] [ 4.58102502e-10 -4.95426801e-10 -8.74891390e-10] [-4.58102502e-10 -4.95426801e-10 8.74891390e-10] [-4.58102502e-10 4.95426801e-10 8.74891390e-10] [ 4.58102502e-10 4.95426801e-10 -8.74891390e-10] [-4.58102502e-10 4.95426801e-10 8.74891390e-10] [ 4.58102502e-10 4.95426801e-10 -8.74891390e-10] [-1.57517476e-09 -3.03205291e-09 -1.48505824e-09] [ 1.57517476e-09 -3.03205291e-09 1.48505824e-09] [-1.57517476e-09 -3.03205291e-09 -1.48505824e-09] [ 1.57517476e-09 -3.03205291e-09 1.48505824e-09] [ 1.57517476e-09 3.03205291e-09 1.48505824e-09] [-1.57517476e-09 3.03205291e-09 -1.48505824e-09] [ 1.57517476e-09 3.03205291e-09 1.48505824e-09] [-1.57517476e-09 3.03205291e-09 -1.48505824e-09] [ 1.92785742e-09 -2.84174523e-09 1.93487964e-09] [-1.92785742e-09 -2.84174523e-09 -1.93487964e-09] [ 1.92785742e-09 -2.84174523e-09 1.93487964e-09] [-1.92785742e-09 -2.84174523e-09 -1.93487964e-09] [-1.92785742e-09 2.84174523e-09 -1.93487964e-09] [ 1.92785742e-09 2.84174523e-09 1.93487964e-09] [-1.92785742e-09 2.84174523e-09 -1.93487964e-09] [ 1.92785742e-09 2.84174523e-09 1.93487964e-09] [-1.40742269e-09 1.05598663e-09 1.82121457e-09] [ 1.40742269e-09 1.05598663e-09 -1.82121457e-09] [-1.40742269e-09 1.05598663e-09 1.82121457e-09] [ 1.40742269e-09 1.05598663e-09 -1.82121457e-09] [ 1.40742269e-09 -1.05598663e-09 -1.82121457e-09] [-1.40742269e-09 -1.05598663e-09 1.82121457e-09] [ 1.40742269e-09 -1.05598663e-09 -1.82121457e-09] [-1.40742269e-09 -1.05598663e-09 1.82121457e-09] [ 2.71077456e-10 -2.57127995e-10 6.84690395e-10] [-2.71077456e-10 -2.57127995e-10 -6.84690395e-10] [ 2.71077456e-10 -2.57127995e-10 6.84690395e-10] [-2.71077456e-10 -2.57127995e-10 -6.84690395e-10] [-2.71077456e-10 2.57127995e-10 -6.84690395e-10] [ 2.71077456e-10 2.57127995e-10 6.84690395e-10] [-2.71077456e-10 2.57127995e-10 -6.84690395e-10] [ 2.71077456e-10 2.57127995e-10 6.84690395e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.61217688e-09 -7.33291572e-27 1.82885663e-09] [ 4.61217688e-09 7.33291572e-27 -1.82885663e-09] [-4.61217688e-09 -7.33291572e-27 1.82885663e-09] [ 4.61217688e-09 7.33291572e-27 -1.82885663e-09] [ 4.83543137e-10 2.65192152e-09 2.24495000e-10] [-4.83543137e-10 2.65192152e-09 -2.24495000e-10] [ 4.83543137e-10 2.65192152e-09 2.24495000e-10] [-4.83543137e-10 2.65192152e-09 -2.24495000e-10] [-4.83543137e-10 -2.65192152e-09 -2.24495000e-10] [ 4.83543137e-10 -2.65192152e-09 2.24495000e-10] [-4.83543137e-10 -2.65192152e-09 -2.24495000e-10] [ 4.83543137e-10 -2.65192152e-09 2.24495000e-10]] stress = [ 4.46942818e-11 1.55121993e-11 8.60194092e-11 3.37617346e-27 5.42221885e-11 -6.16595426e-29] energy per atom = -18.196714905996387 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0