element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 17:40:55 -2123.334432 222.5606 BFGS: 1 17:40:55 -2120.387727 220.9776 BFGS: 2 17:40:55 -2116.753035 219.4308 BFGS: 3 17:40:56 -2113.274561 217.8924 BFGS: 4 17:40:56 -2109.761960 216.3682 BFGS: 5 17:40:56 -2106.269807 214.8567 BFGS: 6 17:40:56 -2102.783856 213.3592 BFGS: 7 17:40:56 -2099.309901 211.8751 BFGS: 8 17:40:56 -2095.845122 210.4043 BFGS: 9 17:40:56 -2092.392935 216.0605 BFGS: 10 17:40:56 -2089.873329 207.4719 BFGS: 11 17:40:57 -2087.645654 206.0011 BFGS: 12 17:40:57 -2084.363725 204.5797 BFGS: 13 17:40:57 -2080.998755 203.1735 BFGS: 14 17:40:57 -2077.605715 201.7799 BFGS: 15 17:40:57 -2074.207434 200.3982 BFGS: 16 17:40:57 -2070.808087 199.0281 BFGS: 17 17:40:57 -2067.412740 197.6695 BFGS: 18 17:40:57 -2064.023169 196.3223 BFGS: 19 17:40:57 -2060.640543 194.9865 BFGS: 20 17:40:58 -2057.266202 193.6619 BFGS: 21 17:40:58 -2053.899797 192.3484 BFGS: 22 17:40:58 -2050.542570 191.0461 BFGS: 23 17:40:58 -2047.198886 200.0868 BFGS: 24 17:40:59 -2044.799530 188.4438 BFGS: 25 17:40:59 -2042.764882 187.1353 BFGS: 26 17:41:00 -2039.872321 185.8696 BFGS: 27 17:41:00 -2036.731872 184.6240 BFGS: 28 17:41:00 -2033.501207 183.3920 BFGS: 29 17:41:00 -2030.238046 182.1710 BFGS: 30 17:41:00 -2026.962524 180.9604 BFGS: 31 17:41:01 -2023.685061 179.7596 BFGS: 32 17:41:01 -2020.410543 178.5686 BFGS: 33 17:41:01 -2017.140797 177.3871 BFGS: 34 17:41:01 -2013.877377 176.2151 BFGS: 35 17:41:01 -2010.621879 175.0526 BFGS: 36 17:41:01 -2007.374169 173.8995 BFGS: 37 17:41:01 -2004.138146 179.2611 BFGS: 38 17:41:01 -2001.150568 171.6093 BFGS: 39 17:41:01 -1998.440576 170.4663 BFGS: 40 17:41:02 -1995.431994 169.3446 BFGS: 41 17:41:02 -1992.317395 168.2368 BFGS: 42 17:41:02 -1989.162707 167.1399 BFGS: 43 17:41:02 -1985.994183 166.0526 BFGS: 44 17:41:02 -1982.823979 164.9744 BFGS: 45 17:41:02 -1979.657354 163.9049 BFGS: 46 17:41:02 -1976.496446 162.8440 BFGS: 47 17:41:02 -1973.343077 161.7916 BFGS: 48 17:41:02 -1970.198242 160.7475 BFGS: 49 17:41:02 -1967.061613 159.7117 BFGS: 50 17:41:03 -1963.933985 158.6842 BFGS: 51 17:41:03 -1960.815793 157.6649 BFGS: 52 17:41:03 -1957.706577 156.6537 BFGS: 53 17:41:03 -1954.606939 155.6506 BFGS: 54 17:41:03 -1951.516690 154.6555 BFGS: 55 17:41:03 -1948.435032 153.6683 BFGS: 56 17:41:03 -1945.363623 152.6889 BFGS: 57 17:41:03 -1942.301686 151.7174 BFGS: 58 17:41:03 -1939.248893 150.7536 BFGS: 59 17:41:03 -1936.205544 149.7974 BFGS: 60 17:41:03 -1933.172506 148.8487 BFGS: 61 17:41:03 -1930.148071 147.9077 BFGS: 62 17:41:03 -1927.133433 146.9741 BFGS: 63 17:41:04 -1924.127965 146.0478 BFGS: 64 17:41:04 -1921.131896 145.1288 BFGS: 65 17:41:04 -1918.145373 144.2170 BFGS: 66 17:41:04 -1915.168463 143.3124 BFGS: 67 17:41:04 -1912.200872 142.4149 BFGS: 68 17:41:04 -1909.242829 141.5244 BFGS: 69 17:41:04 -1906.293650 140.6409 BFGS: 70 17:41:04 -1903.354187 139.7642 BFGS: 71 17:41:04 -1900.423633 138.8945 BFGS: 72 17:41:04 -1897.502233 138.0315 BFGS: 73 17:41:04 -1894.590179 137.1753 BFGS: 74 17:41:04 -1891.687330 136.3258 BFGS: 75 17:41:05 -1888.793122 135.4828 BFGS: 76 17:41:05 -1885.908923 134.6464 BFGS: 77 17:41:05 -1883.033308 133.8163 BFGS: 78 17:41:05 -1880.166236 132.9927 BFGS: 79 17:41:05 -1877.308102 132.1755 BFGS: 80 17:41:05 -1874.459189 131.3646 BFGS: 81 17:41:05 -1871.618180 130.5599 BFGS: 82 17:41:05 -1868.786667 129.7613 BFGS: 83 17:41:05 -1865.963281 128.9689 BFGS: 84 17:41:05 -1863.149421 128.1824 BFGS: 85 17:41:05 -1860.343208 127.4020 BFGS: 86 17:41:05 -1857.545449 126.6276 BFGS: 87 17:41:05 -1854.755887 125.8590 BFGS: 88 17:41:05 -1851.974651 125.0963 BFGS: 89 17:41:05 -1849.202055 124.3392 BFGS: 90 17:41:05 -1846.437412 123.5879 BFGS: 91 17:41:05 -1843.680779 122.8423 BFGS: 92 17:41:05 -1840.932257 122.1021 BFGS: 93 17:41:05 -1838.191607 121.3677 BFGS: 94 17:41:05 -1835.458542 120.6386 BFGS: 95 17:41:05 -1832.733481 119.9150 BFGS: 96 17:41:05 -1830.015921 119.1967 BFGS: 97 17:41:05 -1827.306082 118.4837 BFGS: 98 17:41:05 -1824.603583 117.7761 BFGS: 99 17:41:05 -1821.907984 117.0736 BFGS: 100 17:41:05 -1819.219885 116.3765 BFGS: 101 17:41:05 -1816.539609 115.6844 BFGS: 102 17:41:05 -1813.865892 114.9974 BFGS: 103 17:41:06 -1811.199589 114.3153 BFGS: 104 17:41:06 -1808.539815 113.6383 BFGS: 105 17:41:06 -1805.886853 112.4147 BFGS: 106 17:41:06 -1803.262992 111.7488 BFGS: 107 17:41:06 -1800.634127 111.0884 BFGS: 108 17:41:06 -1798.008229 110.4329 BFGS: 109 17:41:06 -1795.386016 109.7822 BFGS: 110 17:41:06 -1792.769490 109.6784 BFGS: 111 17:41:06 -1790.138058 108.4957 BFGS: 112 17:41:06 -1787.543831 107.8586 BFGS: 113 17:41:06 -1784.950172 107.2263 BFGS: 114 17:41:06 -1782.360138 107.1331 BFGS: 115 17:41:06 -1779.755353 105.9762 BFGS: 116 17:41:06 -1777.185424 105.3572 BFGS: 117 17:41:06 -1774.616201 105.2719 BFGS: 118 17:41:06 -1772.031703 104.1338 BFGS: 119 17:41:06 -1769.480811 103.5280 BFGS: 120 17:41:06 -1766.929985 102.9268 BFGS: 121 17:41:06 -1764.382576 102.3300 BFGS: 122 17:41:06 -1761.840818 101.7375 BFGS: 123 17:41:06 -1759.304429 101.6669 BFGS: 124 17:41:06 -1756.756137 100.5656 BFGS: 125 17:41:06 -1754.239628 100.4993 BFGS: 126 17:41:06 -1751.707472 99.4097 BFGS: 127 17:41:06 -1749.204669 99.3478 BFGS: 128 17:41:06 -1746.686144 98.2699 BFGS: 129 17:41:06 -1744.195304 97.7057 BFGS: 130 17:41:06 -1741.705669 97.1457 BFGS: 131 17:41:06 -1739.219660 96.5898 BFGS: 132 17:41:06 -1736.738892 96.0379 BFGS: 133 17:41:06 -1734.263350 95.4899 BFGS: 134 17:41:06 -1731.793654 94.9457 BFGS: 135 17:41:06 -1729.330022 94.4054 BFGS: 136 17:41:06 -1726.872458 94.3628 BFGS: 137 17:41:06 -1724.406169 93.3364 BFGS: 138 17:41:06 -1721.967385 92.8069 BFGS: 139 17:41:06 -1719.531209 92.2814 BFGS: 140 17:41:06 -1717.100550 92.2464 BFGS: 141 17:41:06 -1714.660196 91.2419 BFGS: 142 17:41:06 -1712.245888 90.7271 BFGS: 143 17:41:06 -1709.834817 90.2161 BFGS: 144 17:41:06 -1707.428831 90.1886 BFGS: 145 17:41:06 -1705.013706 87.6300 BFGS: 146 17:41:07 -1702.667050 84.1377 BFGS: 147 17:41:07 -1700.390097 83.6489 BFGS: 148 17:41:07 -1698.077083 87.7097 BFGS: 149 17:41:07 -1695.779992 82.6841 BFGS: 150 17:41:07 -1693.567267 82.2045 BFGS: 151 17:41:07 -1691.301369 83.2480 BFGS: 152 17:41:07 -1688.998692 84.2203 BFGS: 153 17:41:07 -1686.678426 80.7978 BFGS: 154 17:41:07 -1684.417258 80.3348 BFGS: 155 17:41:07 -1682.133380 79.8769 BFGS: 156 17:41:07 -1679.841260 80.9234 BFGS: 157 17:41:07 -1677.541068 78.9713 BFGS: 158 17:41:07 -1675.269077 78.5226 BFGS: 159 17:41:07 -1672.989546 78.0779 BFGS: 160 17:41:07 -1670.708186 77.6368 BFGS: 161 17:41:07 -1668.429041 77.1990 BFGS: 162 17:41:07 -1666.154250 78.2460 BFGS: 163 17:41:07 -1663.883729 80.7104 BFGS: 164 17:41:07 -1661.626997 75.8996 BFGS: 165 17:41:07 -1659.444771 79.8274 BFGS: 166 17:41:07 -1657.229113 77.9115 BFGS: 167 17:41:07 -1655.017658 74.6200 BFGS: 168 17:41:07 -1652.837760 74.2006 BFGS: 169 17:41:07 -1650.640275 76.6356 BFGS: 170 17:41:07 -1648.423691 73.3719 BFGS: 171 17:41:07 -1646.240232 72.9613 BFGS: 172 17:41:07 -1644.046138 74.0052 BFGS: 173 17:41:07 -1641.838297 72.1505 BFGS: 174 17:41:07 -1639.650029 74.5679 BFGS: 175 17:41:07 -1637.453423 71.3496 BFGS: 176 17:41:07 -1635.288622 70.9531 BFGS: 177 17:41:07 -1633.118393 75.2132 BFGS: 178 17:41:07 -1630.943407 70.1681 BFGS: 179 17:41:07 -1628.814243 69.7794 BFGS: 180 17:41:07 -1626.671942 69.3950 BFGS: 181 17:41:07 -1624.524078 69.0139 BFGS: 182 17:41:07 -1622.376010 68.6359 BFGS: 183 17:41:07 -1620.230557 69.6774 BFGS: 184 17:41:07 -1618.077429 67.8866 BFGS: 185 17:41:07 -1615.940984 67.5152 BFGS: 186 17:41:07 -1613.806551 67.1467 BFGS: 187 17:41:07 -1611.675502 68.1854 BFGS: 188 17:41:07 -1609.540823 66.4164 BFGS: 189 17:41:07 -1607.422783 66.0546 BFGS: 190 17:41:07 -1605.307223 67.0907 BFGS: 191 17:41:07 -1603.189001 66.7301 BFGS: 192 17:41:07 -1601.073813 64.9830 BFGS: 193 17:41:07 -1598.975238 64.6308 BFGS: 194 17:41:07 -1596.880315 65.6640 BFGS: 195 17:41:07 -1594.782081 63.9329 BFGS: 196 17:41:07 -1592.700239 64.9642 BFGS: 197 17:41:07 -1590.613987 63.2436 BFGS: 198 17:41:07 -1588.542525 62.9025 BFGS: 199 17:41:07 -1586.473031 62.5641 BFGS: 200 17:41:07 -1584.408233 63.5927 BFGS: 201 17:41:07 -1582.340637 61.8935 BFGS: 202 17:41:07 -1580.288456 61.5615 BFGS: 203 17:41:07 -1578.239944 62.5872 BFGS: 204 17:41:08 -1576.188880 60.9037 BFGS: 205 17:41:08 -1574.152028 60.5781 BFGS: 206 17:41:08 -1572.118196 60.2549 BFGS: 207 17:41:08 -1570.088403 59.9341 BFGS: 208 17:41:08 -1568.063371 59.6154 BFGS: 209 17:41:08 -1566.042956 59.2989 BFGS: 210 17:41:08 -1564.028379 60.3187 BFGS: 211 17:41:08 -1562.013187 60.0024 BFGS: 212 17:41:08 -1560.002206 59.6883 BFGS: 213 17:41:08 -1557.996227 58.0512 BFGS: 214 17:41:08 -1556.004672 57.7445 BFGS: 215 17:41:08 -1554.017002 57.4400 BFGS: 216 17:41:08 -1552.033640 57.1375 BFGS: 217 17:41:08 -1550.055927 58.1502 BFGS: 218 17:41:08 -1548.076781 57.8478 BFGS: 219 17:41:08 -1546.101343 56.2404 BFGS: 220 17:41:08 -1544.140110 55.9453 BFGS: 221 17:41:08 -1542.182511 55.6523 BFGS: 222 17:41:08 -1540.230328 56.6593 BFGS: 223 17:41:08 -1538.275351 55.0713 BFGS: 224 17:41:08 -1536.333882 54.7836 BFGS: 225 17:41:08 -1534.395398 54.4979 BFGS: 226 17:41:08 -1532.461552 54.2142 BFGS: 227 17:41:08 -1530.532128 53.9323 BFGS: 228 17:41:08 -1528.607494 53.6524 BFGS: 229 17:41:08 -1526.687615 53.3742 BFGS: 230 17:41:08 -1524.772646 53.0978 BFGS: 231 17:41:08 -1522.862299 52.8232 BFGS: 232 17:41:08 -1520.957062 52.5504 BFGS: 233 17:41:08 -1519.056815 52.2793 BFGS: 234 17:41:08 -1517.162421 53.2723 BFGS: 235 17:41:08 -1515.265699 53.0008 BFGS: 236 17:41:08 -1513.373053 51.4746 BFGS: 237 17:41:08 -1511.494154 52.4634 BFGS: 238 17:41:08 -1509.611688 50.9461 BFGS: 239 17:41:08 -1507.741223 50.6845 BFGS: 240 17:41:08 -1505.874317 50.4247 BFGS: 241 17:41:08 -1504.011898 50.1666 BFGS: 242 17:41:08 -1502.152996 49.9102 BFGS: 243 17:41:08 -1500.298865 49.6555 BFGS: 244 17:41:08 -1498.449334 49.4024 BFGS: 245 17:41:08 -1496.604395 49.1509 BFGS: 246 17:41:08 -1494.764160 48.9011 BFGS: 247 17:41:08 -1492.928561 48.6527 BFGS: 248 17:41:08 -1491.097650 48.4060 BFGS: 249 17:41:08 -1489.271319 48.1608 BFGS: 250 17:41:08 -1487.449461 47.9171 BFGS: 251 17:41:08 -1485.632602 47.6749 BFGS: 252 17:41:08 -1483.820028 47.4342 BFGS: 253 17:41:08 -1482.012123 47.1950 BFGS: 254 17:41:08 -1480.208656 46.9574 BFGS: 255 17:41:08 -1478.410996 47.9224 BFGS: 256 17:41:08 -1476.609319 46.4856 BFGS: 257 17:41:08 -1474.819403 46.2518 BFGS: 258 17:41:08 -1473.035593 47.2121 BFGS: 259 17:41:08 -1471.246705 45.7880 BFGS: 260 17:41:08 -1469.469273 45.5584 BFGS: 261 17:41:08 -1467.695802 45.3302 BFGS: 262 17:41:08 -1465.925994 45.1036 BFGS: 263 17:41:08 -1464.160407 44.8784 BFGS: 264 17:41:08 -1462.398950 44.6547 BFGS: 265 17:41:08 -1460.641690 44.4323 BFGS: 266 17:41:08 -1458.889015 44.2113 BFGS: 267 17:41:08 -1457.140570 43.9916 BFGS: 268 17:41:08 -1455.396394 43.7733 BFGS: 269 17:41:09 -1453.656557 43.5563 BFGS: 270 17:41:09 -1451.921227 43.3406 BFGS: 271 17:41:09 -1450.190672 44.2819 BFGS: 272 17:41:09 -1448.457186 42.9126 BFGS: 273 17:41:09 -1446.734287 42.7004 BFGS: 274 17:41:09 -1445.015269 42.4896 BFGS: 275 17:41:09 -1443.299907 42.2802 BFGS: 276 17:41:09 -1441.588728 42.0721 BFGS: 277 17:41:09 -1439.881901 41.8652 BFGS: 278 17:41:09 -1438.178579 41.6596 BFGS: 279 17:41:09 -1436.479726 41.4553 BFGS: 280 17:41:09 -1434.785885 42.3826 BFGS: 281 17:41:09 -1433.088393 40.5893 BFGS: 282 17:41:09 -1431.403875 40.3893 BFGS: 283 17:41:09 -1429.723209 40.1906 BFGS: 284 17:41:09 -1428.046086 39.9932 BFGS: 285 17:41:09 -1426.372446 39.7971 BFGS: 286 17:41:09 -1424.703249 39.6022 BFGS: 287 17:41:09 -1423.037252 39.4084 BFGS: 288 17:41:09 -1421.375635 39.2158 BFGS: 289 17:41:09 -1419.718455 39.0243 BFGS: 290 17:41:09 -1418.064592 38.8341 BFGS: 291 17:41:09 -1416.414770 38.6449 BFGS: 292 17:41:09 -1414.768856 38.4569 BFGS: 293 17:41:09 -1413.127356 38.2700 BFGS: 294 17:41:09 -1411.489702 38.0841 BFGS: 295 17:41:09 -1409.855417 37.8994 BFGS: 296 17:41:09 -1408.225442 37.7158 BFGS: 297 17:41:09 -1406.599215 37.5333 BFGS: 298 17:41:09 -1404.977083 37.3518 BFGS: 299 17:41:09 -1403.358821 37.1714 BFGS: 300 17:41:09 -1401.744258 36.9920 BFGS: 301 17:41:09 -1400.133522 36.8138 BFGS: 302 17:41:09 -1398.526651 36.6366 BFGS: 303 17:41:09 -1396.923570 36.4603 BFGS: 304 17:41:09 -1395.324198 36.2852 BFGS: 305 17:41:09 -1393.728663 36.1110 BFGS: 306 17:41:09 -1392.136899 35.9379 BFGS: 307 17:41:09 -1390.548807 35.7658 BFGS: 308 17:41:09 -1388.964658 35.5947 BFGS: 309 17:41:09 -1387.383892 35.4246 BFGS: 310 17:41:09 -1385.807063 35.2554 BFGS: 311 17:41:09 -1384.233862 35.0872 BFGS: 312 17:41:09 -1382.664508 34.9200 BFGS: 313 17:41:09 -1381.098504 34.7538 BFGS: 314 17:41:09 -1379.536208 34.5886 BFGS: 315 17:41:09 -1377.977845 34.4243 BFGS: 316 17:41:09 -1376.422582 34.2609 BFGS: 317 17:41:09 -1374.871330 34.0985 BFGS: 318 17:41:09 -1373.323521 33.9370 BFGS: 319 17:41:09 -1371.779478 33.7764 BFGS: 320 17:41:09 -1370.239032 33.6167 BFGS: 321 17:41:09 -1368.701770 33.4579 BFGS: 322 17:41:10 -1367.168406 33.3001 BFGS: 323 17:41:10 -1365.638213 33.1432 BFGS: 324 17:41:10 -1364.111819 32.9871 BFGS: 325 17:41:10 -1362.588755 32.8320 BFGS: 326 17:41:10 -1361.069253 32.6777 BFGS: 327 17:41:10 -1359.553166 32.5243 BFGS: 328 17:41:10 -1358.040573 32.3718 BFGS: 329 17:41:10 -1356.531525 32.2201 BFGS: 330 17:41:10 -1355.025564 32.0693 BFGS: 331 17:41:10 -1353.523306 31.9194 BFGS: 332 17:41:10 -1352.024472 31.7703 BFGS: 333 17:41:10 -1350.529079 31.6221 BFGS: 334 17:41:10 -1349.036879 31.4746 BFGS: 335 17:41:10 -1347.548163 31.3280 BFGS: 336 17:41:10 -1346.062597 31.1823 BFGS: 337 17:41:10 -1344.580621 31.0373 BFGS: 338 17:41:10 -1343.101849 30.8932 BFGS: 339 17:41:10 -1341.626515 30.7499 BFGS: 340 17:41:10 -1340.154434 30.6073 BFGS: 341 17:41:10 -1338.685648 30.4656 BFGS: 342 17:41:10 -1337.219951 30.3246 BFGS: 343 17:41:10 -1335.757957 30.1845 BFGS: 344 17:41:10 -1334.298900 30.0451 BFGS: 345 17:41:10 -1332.843336 29.9065 BFGS: 346 17:41:10 -1331.390811 29.7686 BFGS: 347 17:41:10 -1329.941697 29.6316 BFGS: 348 17:41:10 -1328.495520 29.4953 BFGS: 349 17:41:10 -1327.052510 29.3597 BFGS: 350 17:41:10 -1325.613076 29.2249 BFGS: 351 17:41:10 -1324.176426 29.0909 BFGS: 352 17:41:10 -1322.743172 28.9576 BFGS: 353 17:41:10 -1321.313302 28.8250 BFGS: 354 17:41:10 -1319.886174 28.6931 BFGS: 355 17:41:10 -1318.462463 28.5620 BFGS: 356 17:41:10 -1317.041629 28.4316 BFGS: 357 17:41:10 -1315.623990 28.3019 BFGS: 358 17:41:10 -1314.209487 28.1729 BFGS: 359 17:41:10 -1312.798199 28.0446 BFGS: 360 17:41:10 -1311.389676 27.9171 BFGS: 361 17:41:10 -1309.984693 27.7902 BFGS: 362 17:41:10 -1308.582271 27.6641 BFGS: 363 17:41:10 -1307.183357 27.5385 BFGS: 364 17:41:10 -1305.787262 27.4137 BFGS: 365 17:41:10 -1304.394729 27.2896 BFGS: 366 17:41:10 -1303.004474 27.1662 BFGS: 367 17:41:10 -1301.617904 27.0434 BFGS: 368 17:41:10 -1300.233941 26.9212 BFGS: 369 17:41:10 -1298.853198 26.7998 BFGS: 370 17:41:10 -1297.475274 26.6790 BFGS: 371 17:41:10 -1296.100141 26.5588 BFGS: 372 17:41:10 -1294.728225 26.4393 BFGS: 373 17:41:10 -1293.359063 26.3205 BFGS: 374 17:41:10 -1291.993165 26.2022 BFGS: 375 17:41:10 -1290.630287 26.0846 BFGS: 376 17:41:10 -1289.269754 25.9677 BFGS: 377 17:41:10 -1287.912699 25.8513 BFGS: 378 17:41:10 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17:42:40 -628.829018 0.0000 BFGS: 9668 17:42:40 -628.829018 0.0000 BFGS: 9669 17:42:40 -628.829018 0.0000 BFGS: 9670 17:42:40 -628.829018 0.0000 BFGS: 9671 17:42:40 -628.829018 0.0000 BFGS: 9672 17:42:40 -628.829018 0.0000 BFGS: 9673 17:42:40 -628.829018 0.0000 BFGS: 9674 17:42:40 -628.829018 0.0000 BFGS: 9675 17:42:40 -628.829018 0.0000 BFGS: 9676 17:42:40 -628.829019 0.0000 BFGS: 9677 17:42:40 -628.829018 0.0000 BFGS: 9678 17:42:40 -628.829018 0.0000 BFGS: 9679 17:42:40 -628.829018 0.0000 BFGS: 9680 17:42:40 -628.829018 0.0000 BFGS: 9681 17:42:40 -628.829019 0.0000 BFGS: 9682 17:42:41 -628.829018 0.0000 BFGS: 9683 17:42:41 -628.829018 0.0000 BFGS: 9684 17:42:41 -628.829018 0.0000 BFGS: 9685 17:42:41 -628.829018 0.0000 BFGS: 9686 17:42:41 -628.829018 0.0000 BFGS: 9687 17:42:41 -628.829018 0.0000 BFGS: 9688 17:42:41 -628.829018 0.0000 BFGS: 9689 17:42:41 -628.829018 0.0000 BFGS: 9690 17:42:41 -628.829019 0.0000 BFGS: 9691 17:42:41 -628.829018 0.0000 BFGS: 9692 17:42:41 -628.829019 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17:42:41 -628.829018 0.0000 BFGS: 9719 17:42:41 -628.829018 0.0000 BFGS: 9720 17:42:41 -628.829019 0.0000 BFGS: 9721 17:42:41 -628.829018 0.0000 BFGS: 9722 17:42:41 -628.829019 0.0000 BFGS: 9723 17:42:41 -628.829018 0.0000 BFGS: 9724 17:42:41 -628.829018 0.0000 BFGS: 9725 17:42:41 -628.829018 0.0000 BFGS: 9726 17:42:41 -628.829018 0.0000 BFGS: 9727 17:42:41 -628.829018 0.0000 BFGS: 9728 17:42:41 -628.829018 0.0000 BFGS: 9729 17:42:41 -628.829018 0.0000 BFGS: 9730 17:42:41 -628.829018 0.0000 BFGS: 9731 17:42:41 -628.829019 0.0000 BFGS: 9732 17:42:41 -628.829018 0.0000 BFGS: 9733 17:42:41 -628.829019 0.0000 BFGS: 9734 17:42:41 -628.829019 0.0000 BFGS: 9735 17:42:41 -628.829018 0.0000 BFGS: 9736 17:42:41 -628.829019 0.0000 BFGS: 9737 17:42:41 -628.829018 0.0000 BFGS: 9738 17:42:41 -628.829018 0.0000 BFGS: 9739 17:42:41 -628.829018 0.0000 BFGS: 9740 17:42:41 -628.829018 0.0000 BFGS: 9741 17:42:41 -628.829018 0.0000 BFGS: 9742 17:42:41 -628.829018 0.0000 BFGS: 9743 17:42:41 -628.829018 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17:42:41 -628.829018 0.0000 BFGS: 9770 17:42:41 -628.829018 0.0000 BFGS: 9771 17:42:41 -628.829018 0.0000 BFGS: 9772 17:42:41 -628.829018 0.0000 BFGS: 9773 17:42:41 -628.829018 0.0000 BFGS: 9774 17:42:41 -628.829018 0.0000 BFGS: 9775 17:42:41 -628.829018 0.0000 BFGS: 9776 17:42:41 -628.829018 0.0000 BFGS: 9777 17:42:41 -628.829019 0.0000 BFGS: 9778 17:42:41 -628.829018 0.0000 BFGS: 9779 17:42:41 -628.829019 0.0000 BFGS: 9780 17:42:41 -628.829018 0.0000 BFGS: 9781 17:42:41 -628.829018 0.0000 BFGS: 9782 17:42:41 -628.829018 0.0000 BFGS: 9783 17:42:41 -628.829018 0.0000 BFGS: 9784 17:42:41 -628.829018 0.0000 BFGS: 9785 17:42:41 -628.829018 0.0000 BFGS: 9786 17:42:41 -628.829019 0.0000 BFGS: 9787 17:42:41 -628.829018 0.0000 BFGS: 9788 17:42:41 -628.829018 0.0000 BFGS: 9789 17:42:41 -628.829018 0.0000 BFGS: 9790 17:42:41 -628.829018 0.0000 BFGS: 9791 17:42:41 -628.829019 0.0000 BFGS: 9792 17:42:41 -628.829018 0.0000 BFGS: 9793 17:42:42 -628.829019 0.0000 BFGS: 9794 17:42:42 -628.829018 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17:42:42 -628.829018 0.0000 BFGS: 9821 17:42:42 -628.829018 0.0000 BFGS: 9822 17:42:42 -628.829018 0.0000 BFGS: 9823 17:42:42 -628.829019 0.0000 BFGS: 9824 17:42:42 -628.829018 0.0000 BFGS: 9825 17:42:42 -628.829018 0.0000 BFGS: 9826 17:42:42 -628.829018 0.0000 BFGS: 9827 17:42:42 -628.829018 0.0000 BFGS: 9828 17:42:42 -628.829018 0.0000 BFGS: 9829 17:42:42 -628.829018 0.0000 BFGS: 9830 17:42:42 -628.829018 0.0000 BFGS: 9831 17:42:42 -628.829018 0.0000 BFGS: 9832 17:42:42 -628.829019 0.0000 BFGS: 9833 17:42:42 -628.829018 0.0000 BFGS: 9834 17:42:42 -628.829019 0.0000 BFGS: 9835 17:42:42 -628.829018 0.0000 BFGS: 9836 17:42:42 -628.829018 0.0000 BFGS: 9837 17:42:42 -628.829019 0.0000 BFGS: 9838 17:42:42 -628.829018 0.0000 BFGS: 9839 17:42:42 -628.829018 0.0000 BFGS: 9840 17:42:42 -628.829018 0.0000 BFGS: 9841 17:42:42 -628.829018 0.0000 BFGS: 9842 17:42:42 -628.829018 0.0000 BFGS: 9843 17:42:42 -628.829018 0.0000 BFGS: 9844 17:42:42 -628.829018 0.0000 BFGS: 9845 17:42:42 -628.829018 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17:42:42 -628.829018 0.0000 BFGS: 9872 17:42:42 -628.829018 0.0000 BFGS: 9873 17:42:42 -628.829019 0.0000 BFGS: 9874 17:42:42 -628.829018 0.0000 BFGS: 9875 17:42:42 -628.829019 0.0000 BFGS: 9876 17:42:42 -628.829019 0.0000 BFGS: 9877 17:42:42 -628.829018 0.0000 BFGS: 9878 17:42:42 -628.829019 0.0000 BFGS: 9879 17:42:42 -628.829018 0.0000 BFGS: 9880 17:42:42 -628.829018 0.0000 BFGS: 9881 17:42:42 -628.829018 0.0000 BFGS: 9882 17:42:42 -628.829018 0.0000 BFGS: 9883 17:42:42 -628.829018 0.0000 BFGS: 9884 17:42:42 -628.829018 0.0000 BFGS: 9885 17:42:42 -628.829018 0.0000 BFGS: 9886 17:42:42 -628.829018 0.0000 BFGS: 9887 17:42:42 -628.829018 0.0000 BFGS: 9888 17:42:42 -628.829018 0.0000 BFGS: 9889 17:42:42 -628.829019 0.0000 BFGS: 9890 17:42:42 -628.829018 0.0000 BFGS: 9891 17:42:42 -628.829018 0.0000 BFGS: 9892 17:42:42 -628.829018 0.0000 BFGS: 9893 17:42:42 -628.829018 0.0000 BFGS: 9894 17:42:42 -628.829019 0.0000 BFGS: 9895 17:42:42 -628.829018 0.0000 BFGS: 9896 17:42:42 -628.829018 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17:42:43 -628.829018 0.0000 BFGS: 9923 17:42:43 -628.829018 0.0000 BFGS: 9924 17:42:43 -628.829018 0.0000 BFGS: 9925 17:42:43 -628.829018 0.0000 BFGS: 9926 17:42:43 -628.829018 0.0000 BFGS: 9927 17:42:43 -628.829018 0.0000 BFGS: 9928 17:42:43 -628.829019 0.0000 BFGS: 9929 17:42:43 -628.829018 0.0000 BFGS: 9930 17:42:43 -628.829018 0.0000 BFGS: 9931 17:42:43 -628.829018 0.0000 BFGS: 9932 17:42:43 -628.829018 0.0000 BFGS: 9933 17:42:43 -628.829019 0.0000 BFGS: 9934 17:42:43 -628.829018 0.0000 BFGS: 9935 17:42:43 -628.829019 0.0000 BFGS: 9936 17:42:43 -628.829018 0.0000 BFGS: 9937 17:42:43 -628.829018 0.0000 BFGS: 9938 17:42:43 -628.829018 0.0000 BFGS: 9939 17:42:43 -628.829018 0.0000 BFGS: 9940 17:42:43 -628.829018 0.0000 BFGS: 9941 17:42:43 -628.829018 0.0000 BFGS: 9942 17:42:43 -628.829018 0.0000 BFGS: 9943 17:42:43 -628.829018 0.0000 BFGS: 9944 17:42:43 -628.829019 0.0000 BFGS: 9945 17:42:43 -628.829018 0.0000 BFGS: 9946 17:42:43 -628.829019 0.0000 BFGS: 9947 17:42:43 -628.829019 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17:42:43 -628.829018 0.0000 BFGS: 9974 17:42:43 -628.829019 0.0000 BFGS: 9975 17:42:43 -628.829018 0.0000 BFGS: 9976 17:42:43 -628.829019 0.0000 BFGS: 9977 17:42:43 -628.829018 0.0000 BFGS: 9978 17:42:43 -628.829018 0.0000 BFGS: 9979 17:42:43 -628.829019 0.0000 BFGS: 9980 17:42:43 -628.829018 0.0000 BFGS: 9981 17:42:43 -628.829018 0.0000 BFGS: 9982 17:42:43 -628.829018 0.0000 BFGS: 9983 17:42:43 -628.829018 0.0000 BFGS: 9984 17:42:43 -628.829018 0.0000 BFGS: 9985 17:42:43 -628.829018 0.0000 BFGS: 9986 17:42:43 -628.829018 0.0000 BFGS: 9987 17:42:43 -628.829018 0.0000 BFGS: 9988 17:42:43 -628.829018 0.0000 BFGS: 9989 17:42:43 -628.829018 0.0000 BFGS: 9990 17:42:43 -628.829019 0.0000 BFGS: 9991 17:42:43 -628.829018 0.0000 BFGS: 9992 17:42:43 -628.829019 0.0000 BFGS: 9993 17:42:43 -628.829018 0.0000 BFGS: 9994 17:42:43 -628.829018 0.0000 BFGS: 9995 17:42:43 -628.829018 0.0000 BFGS: 9996 17:42:43 -628.829018 0.0000 BFGS: 9997 17:42:43 -628.829018 0.0000 BFGS: 9998 17:42:43 -628.829018 0.0000 BFGS: 9999 17:42:43 -628.829019 0.0000 BFGS: 10000 17:42:43 -628.829018 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.664740731447572e-08 eV/Angstrom Maximum stress component: 8.059957793523845e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.13302032e-01 4.13302032e-01 0.00000000e+00] [5.86697968e-01 5.86697968e-01 5.79235547e-32] [8.66979680e-02 9.13302032e-01 5.00000000e-01] [9.13302032e-01 8.66979680e-02 5.00000000e-01] [4.84685918e-01 1.30949787e-01 0.00000000e+00] [5.15314082e-01 8.69050213e-01 5.05914592e-32] [3.69050213e-01 9.84685918e-01 5.00000000e-01] [6.30949787e-01 1.53140821e-02 5.00000000e-01] [1.53140821e-02 6.30949787e-01 5.00000000e-01] [9.84685918e-01 3.69050213e-01 5.00000000e-01] [1.30949787e-01 4.84685918e-01 0.00000000e+00] [8.69050213e-01 5.15314082e-01 0.00000000e+00] [7.91971264e-01 2.02965723e-02 5.29743902e-32] [2.08028736e-01 9.79703428e-01 7.40541649e-32] [4.79703428e-01 2.91971264e-01 5.00000000e-01] [5.20296572e-01 7.08028736e-01 5.00000000e-01] [7.08028736e-01 5.20296572e-01 5.00000000e-01] [2.91971264e-01 4.79703428e-01 5.00000000e-01] [2.02965723e-02 7.91971264e-01 0.00000000e+00] [9.79703428e-01 2.08028736e-01 8.48690058e-32] [2.14768870e-01 2.14768870e-01 2.63381090e-01] [7.85231130e-01 7.85231130e-01 2.63381090e-01] [2.85231130e-01 7.14768870e-01 7.63381090e-01] [7.14768870e-01 2.85231130e-01 7.63381090e-01] [2.85231130e-01 7.14768870e-01 2.36618910e-01] [7.14768870e-01 2.85231130e-01 2.36618910e-01] [2.14768870e-01 2.14768870e-01 7.36618910e-01] [7.85231130e-01 7.85231130e-01 7.36618910e-01]] cellpar = Cell([[30.716857379195538, -4.380236150471856e-35, 1.6898243465629768e-30], [-3.068062758666038e-34, 30.71685737919555, 1.0842299674258637e-16], [2.059508321136414e-31, 5.888768310871625e-17, 16.810953417478256]]) forces = [[ 2.40019695e-09 2.40019695e-09 8.47210843e-27] [-2.40019695e-09 -2.40019695e-09 -8.47210843e-27] [-2.40019695e-09 2.40019695e-09 8.47210843e-27] [ 2.40019695e-09 -2.40019695e-09 -8.47210843e-27] [-5.39677533e-09 4.66474073e-08 1.64653943e-25] [ 5.39677533e-09 -4.66474073e-08 -1.64653943e-25] [-4.66474073e-08 -5.39677533e-09 -1.90492975e-26] [ 4.66474073e-08 5.39677533e-09 1.90492975e-26] [ 5.39677533e-09 4.66474073e-08 1.64653943e-25] [-5.39677533e-09 -4.66474073e-08 -1.64653943e-25] [ 4.66474073e-08 -5.39677533e-09 -1.90492975e-26] [-4.66474073e-08 5.39677533e-09 1.90492975e-26] [-2.40843631e-08 -2.06417000e-08 -7.28601543e-26] [ 2.40843631e-08 2.06417000e-08 7.28601543e-26] [ 2.06417000e-08 -2.40843631e-08 -8.50119136e-26] [-2.06417000e-08 2.40843631e-08 8.50119136e-26] [ 2.40843631e-08 -2.06417000e-08 -7.28601543e-26] [-2.40843631e-08 2.06417000e-08 7.28601543e-26] [-2.06417000e-08 -2.40843631e-08 -8.50119136e-26] [ 2.06417000e-08 2.40843631e-08 8.50119136e-26] [-6.94767048e-11 -6.94767048e-11 1.96585591e-11] [ 6.94767048e-11 6.94767048e-11 1.96585591e-11] [ 6.94767048e-11 -6.94767048e-11 1.96585591e-11] [-6.94767048e-11 6.94767048e-11 1.96585591e-11] [ 6.94767048e-11 -6.94767048e-11 -1.96585591e-11] [-6.94767048e-11 6.94767048e-11 -1.96585591e-11] [-6.94767048e-11 -6.94767048e-11 -1.96585591e-11] [ 6.94767048e-11 6.94767048e-11 -1.96585591e-11]] stress = [-8.05995779e-11 -8.05995779e-11 2.07980605e-12 2.02998468e-27 9.95056439e-43 2.31340190e-58] energy per atom = -22.458179222460767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0