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 17:55:55 -2123.334432 222.560650 BFGS: 1 17:55:55 -2120.387727 220.977567 BFGS: 2 17:55:55 -2116.753035 219.430759 BFGS: 3 17:55:55 -2113.274561 217.892364 BFGS: 4 17:55:55 -2109.761960 216.368151 BFGS: 5 17:55:56 -2106.269807 214.856746 BFGS: 6 17:55:57 -2102.783856 213.359245 BFGS: 7 17:55:57 -2099.309901 211.875097 BFGS: 8 17:55:57 -2095.845122 210.404324 BFGS: 9 17:55:58 -2092.390913 208.946692 BFGS: 10 17:55:59 -2088.946244 207.501918 BFGS: 11 17:55:59 -2085.511726 206.069858 BFGS: 12 17:56:00 -2082.086658 204.650349 BFGS: 13 17:56:00 -2078.672354 203.243209 BFGS: 14 17:56:01 -2075.269409 208.852709 BFGS: 15 17:56:01 -2072.759870 200.436051 BFGS: 16 17:56:02 -2070.523564 199.028028 BFGS: 17 17:56:02 -2067.287499 197.667128 BFGS: 18 17:56:02 -2063.967447 196.320941 BFGS: 19 17:56:02 -2060.625003 205.467041 BFGS: 20 17:56:03 -2058.222316 193.629374 BFGS: 21 17:56:03 -2056.201798 202.680440 BFGS: 22 17:56:03 -2053.630153 190.944267 BFGS: 23 17:56:04 -2051.368010 189.619802 BFGS: 24 17:56:04 -2048.312445 188.336409 BFGS: 25 17:56:04 -2045.064723 187.071406 BFGS: 26 17:56:04 -2041.759062 185.819129 BFGS: 27 17:56:05 -2038.436540 184.577736 BFGS: 28 17:56:05 -2035.111312 183.346788 BFGS: 29 17:56:05 -2031.789611 182.125853 BFGS: 30 17:56:05 -2028.473664 180.914870 BFGS: 31 17:56:06 -2025.165693 179.713698 BFGS: 32 17:56:06 -2021.865938 178.522335 BFGS: 33 17:56:06 -2018.574360 177.340657 BFGS: 34 17:56:06 -2015.292805 176.168592 BFGS: 35 17:56:07 -2012.020267 175.006195 BFGS: 36 17:56:07 -2008.757363 173.853302 BFGS: 37 17:56:08 -2005.504723 172.709741 BFGS: 38 17:56:08 -2002.264623 178.060033 BFGS: 39 17:56:08 -1999.254526 170.440232 BFGS: 40 17:56:08 -1996.491515 169.309662 BFGS: 41 17:56:08 -1993.439478 168.200080 BFGS: 42 17:56:08 -1990.297974 167.103552 BFGS: 43 17:56:09 -1987.126370 166.017277 BFGS: 44 17:56:09 -1983.948334 164.940207 BFGS: 45 17:56:09 -1980.771763 163.871894 BFGS: 46 17:56:09 -1977.600496 162.812154 BFGS: 47 17:56:10 -1974.436085 161.760830 BFGS: 48 17:56:10 -1971.279838 160.717842 BFGS: 49 17:56:10 -1968.132242 159.683125 BFGS: 50 17:56:10 -1964.993473 158.656577 BFGS: 51 17:56:10 -1961.863869 157.638226 BFGS: 52 17:56:11 -1958.743516 156.627908 BFGS: 53 17:56:11 -1955.632202 155.625706 BFGS: 54 17:56:11 -1952.530948 154.631447 BFGS: 55 17:56:11 -1949.438174 153.645081 BFGS: 56 17:56:11 -1946.355253 152.666527 BFGS: 57 17:56:12 -1943.281901 151.695745 BFGS: 58 17:56:12 -1940.217869 150.732690 BFGS: 59 17:56:12 -1937.163337 149.777238 BFGS: 60 17:56:12 -1934.118741 148.829318 BFGS: 61 17:56:13 -1931.083116 147.888947 BFGS: 62 17:56:13 -1928.056785 146.956011 BFGS: 63 17:56:13 -1925.040504 146.030374 BFGS: 64 17:56:14 -1922.032953 145.112023 BFGS: 65 17:56:14 -1919.035155 144.200902 BFGS: 66 17:56:14 -1916.046956 143.296900 BFGS: 67 17:56:15 -1913.068399 142.399989 BFGS: 68 17:56:15 -1910.099115 141.510080 BFGS: 69 17:56:15 -1907.139165 140.627083 BFGS: 70 17:56:16 -1904.188116 139.751062 BFGS: 71 17:56:17 -1901.246412 138.881885 BFGS: 72 17:56:17 -1898.314475 138.019451 BFGS: 73 17:56:18 -1895.391354 137.163812 BFGS: 74 17:56:18 -1892.477473 136.314814 BFGS: 75 17:56:18 -1889.573137 135.472397 BFGS: 76 17:56:18 -1886.677274 134.636497 BFGS: 77 17:56:19 -1883.791228 133.806903 BFGS: 78 17:56:19 -1880.913876 132.983887 BFGS: 79 17:56:20 -1878.044882 132.167246 BFGS: 80 17:56:20 -1875.185390 131.356795 BFGS: 81 17:56:20 -1872.334784 130.552621 BFGS: 82 17:56:20 -1869.492918 129.754586 BFGS: 83 17:56:20 -1866.660249 128.962627 BFGS: 84 17:56:20 -1863.835792 128.176749 BFGS: 85 17:56:20 -1861.019893 127.396925 BFGS: 86 17:56:20 -1858.212919 126.622952 BFGS: 87 17:56:20 -1855.414556 125.854924 BFGS: 88 17:56:20 -1852.624347 125.092709 BFGS: 89 17:56:20 -1849.843103 124.336219 BFGS: 90 17:56:21 -1847.069410 123.585492 BFGS: 91 17:56:21 -1844.304550 122.840422 BFGS: 92 17:56:21 -1841.548161 122.100884 BFGS: 93 17:56:22 -1838.799691 121.366974 BFGS: 94 17:56:22 -1836.059652 120.638547 BFGS: 95 17:56:22 -1833.327491 119.915532 BFGS: 96 17:56:22 -1830.603567 119.197894 BFGS: 97 17:56:22 -1827.886831 118.485541 BFGS: 98 17:56:23 -1825.178436 117.778523 BFGS: 99 17:56:23 -1822.477692 117.076779 BFGS: 100 17:56:23 -1819.784452 116.380266 BFGS: 101 17:56:23 -1817.098995 115.688908 BFGS: 102 17:56:23 -1814.420927 115.002641 BFGS: 103 17:56:23 -1811.750909 114.321278 BFGS: 104 17:56:24 -1809.088048 113.644979 BFGS: 105 17:56:24 -1806.431857 112.421724 BFGS: 106 17:56:24 -1803.804202 111.756625 BFGS: 107 17:56:24 -1801.172225 111.096995 BFGS: 108 17:56:24 -1798.543627 110.442343 BFGS: 109 17:56:24 -1795.919804 109.792522 BFGS: 110 17:56:24 -1793.302463 109.147474 BFGS: 111 17:56:25 -1790.691356 108.507093 BFGS: 112 17:56:25 -1788.086894 107.871226 BFGS: 113 17:56:25 -1785.489289 107.776982 BFGS: 114 17:56:25 -1782.879421 106.613808 BFGS: 115 17:56:25 -1780.304897 105.991171 BFGS: 116 17:56:25 -1777.730447 105.373381 BFGS: 117 17:56:25 -1775.160640 104.760113 BFGS: 118 17:56:25 -1772.596713 104.151271 BFGS: 119 17:56:26 -1770.038612 103.546793 BFGS: 120 17:56:26 -1767.487087 102.946662 BFGS: 121 17:56:26 -1764.941565 102.350790 BFGS: 122 17:56:26 -1762.402561 101.759167 BFGS: 123 17:56:26 -1759.869583 101.171706 BFGS: 124 17:56:26 -1757.343036 100.588459 BFGS: 125 17:56:26 -1754.822903 100.009285 BFGS: 126 17:56:27 -1752.308724 99.434244 BFGS: 127 17:56:27 -1749.801270 98.863242 BFGS: 128 17:56:27 -1747.299887 98.805604 BFGS: 129 17:56:27 -1744.788317 97.733799 BFGS: 130 17:56:27 -1742.307657 97.174347 BFGS: 131 17:56:27 -1739.828068 97.123009 BFGS: 132 17:56:27 -1737.337037 96.068403 BFGS: 133 17:56:28 -1734.875039 95.520704 BFGS: 134 17:56:28 -1732.414581 94.977096 BFGS: 135 17:56:28 -1729.958380 94.934000 BFGS: 136 17:56:28 -1727.492206 93.901868 BFGS: 137 17:56:28 -1725.053991 93.369306 BFGS: 138 17:56:29 -1722.617960 92.840698 BFGS: 139 17:56:29 -1720.186223 92.315892 BFGS: 140 17:56:29 -1717.760000 91.794551 BFGS: 141 17:56:29 -1715.339088 91.277120 BFGS: 142 17:56:29 -1712.924089 90.763319 BFGS: 143 17:56:30 -1710.515414 90.252996 BFGS: 144 17:56:30 -1708.112663 89.746253 BFGS: 145 17:56:30 -1705.715126 88.377320 BFGS: 146 17:56:30 -1703.348694 87.172005 BFGS: 147 17:56:30 -1700.995699 85.222341 BFGS: 148 17:56:30 -1698.677919 86.893593 BFGS: 149 17:56:30 -1696.337871 82.729671 BFGS: 150 17:56:30 -1694.087775 82.251557 BFGS: 151 17:56:31 -1691.790376 84.742110 BFGS: 152 17:56:31 -1689.483767 84.265418 BFGS: 153 17:56:31 -1687.156540 80.844065 BFGS: 154 17:56:31 -1684.897500 83.324022 BFGS: 155 17:56:31 -1682.608225 79.920147 BFGS: 156 17:56:31 -1680.365147 79.462887 BFGS: 157 17:56:31 -1678.091129 81.935509 BFGS: 158 17:56:32 -1675.808878 78.560597 BFGS: 159 17:56:32 -1673.573519 82.535029 BFGS: 160 17:56:32 -1671.318091 77.667975 BFGS: 161 17:56:32 -1669.121796 80.799924 BFGS: 162 17:56:32 -1666.870998 79.680476 BFGS: 163 17:56:32 -1664.614226 79.240067 BFGS: 164 17:56:32 -1662.348859 78.803783 BFGS: 165 17:56:32 -1660.083400 78.370910 BFGS: 166 17:56:32 -1657.819670 76.543792 BFGS: 167 17:56:33 -1655.583499 77.514299 BFGS: 168 17:56:33 -1653.337308 75.698498 BFGS: 169 17:56:33 -1651.114199 76.667913 BFGS: 170 17:56:33 -1648.878971 73.406193 BFGS: 171 17:56:33 -1646.685671 72.996192 BFGS: 172 17:56:33 -1644.481315 74.041871 BFGS: 173 17:56:33 -1642.268607 75.009883 BFGS: 174 17:56:33 -1640.050575 71.784328 BFGS: 175 17:56:33 -1637.872320 71.385392 BFGS: 176 17:56:33 -1635.686458 70.990252 BFGS: 177 17:56:33 -1633.500748 74.037620 BFGS: 178 17:56:33 -1631.317418 70.206389 BFGS: 179 17:56:33 -1629.171289 69.817914 BFGS: 180 17:56:34 -1627.013385 69.433411 BFGS: 181 17:56:34 -1624.852936 69.052110 BFGS: 182 17:56:34 -1622.693615 68.673678 BFGS: 183 17:56:34 -1620.538065 68.297930 BFGS: 184 17:56:34 -1618.386993 67.924776 BFGS: 185 17:56:34 -1616.241087 67.554138 BFGS: 186 17:56:34 -1614.100800 68.594668 BFGS: 187 17:56:34 -1611.959033 66.818883 BFGS: 188 17:56:34 -1609.835581 66.454462 BFGS: 189 17:56:34 -1607.714172 67.492328 BFGS: 190 17:56:34 -1605.588685 65.732747 BFGS: 191 17:56:35 -1603.480995 65.375325 BFGS: 192 17:56:35 -1601.374014 65.020711 BFGS: 193 17:56:35 -1599.270368 66.055873 BFGS: 194 17:56:35 -1597.165344 64.318031 BFGS: 195 17:56:35 -1595.077586 63.970011 BFGS: 196 17:56:35 -1592.990709 63.624712 BFGS: 197 17:56:35 -1590.907602 63.281852 BFGS: 198 17:56:35 -1588.829729 64.313201 BFGS: 199 17:56:35 -1586.750876 62.602089 BFGS: 200 17:56:35 -1584.688683 62.265433 BFGS: 201 17:56:36 -1582.628228 61.931358 BFGS: 202 17:56:36 -1580.571365 61.599659 BFGS: 203 17:56:36 -1578.519376 61.270125 BFGS: 204 17:56:36 -1576.471605 60.942924 BFGS: 205 17:56:36 -1574.429474 60.617856 BFGS: 206 17:56:36 -1572.393652 61.642427 BFGS: 207 17:56:36 -1570.356646 59.973107 BFGS: 208 17:56:37 -1568.336043 59.653720 BFGS: 209 17:56:37 -1566.317534 59.336751 BFGS: 210 17:56:37 -1564.302233 59.021998 BFGS: 211 17:56:37 -1562.292835 60.041767 BFGS: 212 17:56:37 -1560.281681 58.397852 BFGS: 213 17:56:37 -1558.285998 58.088693 BFGS: 214 17:56:37 -1556.292686 57.781855 BFGS: 215 17:56:37 -1554.303362 57.477126 BFGS: 216 17:56:38 -1552.318993 58.491833 BFGS: 217 17:56:38 -1550.334013 58.187201 BFGS: 218 17:56:38 -1548.353022 56.573355 BFGS: 219 17:56:38 -1546.386477 56.276066 BFGS: 220 17:56:38 -1544.423119 55.980922 BFGS: 221 17:56:38 -1542.464019 55.687763 BFGS: 222 17:56:38 -1540.508813 55.396630 BFGS: 223 17:56:38 -1538.559149 55.107317 BFGS: 224 17:56:38 -1536.614068 54.819941 BFGS: 225 17:56:38 -1534.674517 55.824834 BFGS: 226 17:56:39 -1532.733618 54.249818 BFGS: 227 17:56:39 -1530.806845 53.967357 BFGS: 228 17:56:39 -1528.882718 53.686909 BFGS: 229 17:56:39 -1526.962661 53.408407 BFGS: 230 17:56:39 -1525.046972 53.131728 BFGS: 231 17:56:39 -1523.135654 52.856820 BFGS: 232 17:56:39 -1521.230558 53.853304 BFGS: 233 17:56:39 -1519.322566 52.311492 BFGS: 234 17:56:40 -1517.428702 52.041242 BFGS: 235 17:56:40 -1515.537914 51.773002 BFGS: 236 17:56:40 -1513.650484 51.506586 BFGS: 237 17:56:40 -1511.768075 51.241851 BFGS: 238 17:56:40 -1509.890805 52.230724 BFGS: 239 17:56:40 -1508.011058 50.716770 BFGS: 240 17:56:40 -1506.144787 50.456620 BFGS: 241 17:56:41 -1504.282654 51.441228 BFGS: 242 17:56:42 -1502.417221 49.940883 BFGS: 243 17:56:42 -1500.564304 49.685526 BFGS: 244 17:56:42 -1498.714283 49.431970 BFGS: 245 17:56:43 -1496.868448 49.180077 BFGS: 246 17:56:43 -1495.026678 48.929857 BFGS: 247 17:56:43 -1493.189345 48.681241 BFGS: 248 17:56:43 -1491.356713 48.434190 BFGS: 249 17:56:43 -1489.528177 48.188694 BFGS: 250 17:56:44 -1487.705934 49.161476 BFGS: 251 17:56:44 -1485.880582 47.701534 BFGS: 252 17:56:44 -1484.067517 47.460145 BFGS: 253 17:56:44 -1482.258627 47.220414 BFGS: 254 17:56:45 -1480.452682 46.982280 BFGS: 255 17:56:45 -1478.651239 46.745658 BFGS: 256 17:56:45 -1476.854402 46.510519 BFGS: 257 17:56:45 -1475.061774 46.276826 BFGS: 258 17:56:45 -1473.275509 47.238134 BFGS: 259 17:56:45 -1471.485519 45.813007 BFGS: 260 17:56:45 -1469.708658 46.771071 BFGS: 261 17:56:45 -1467.927737 45.354377 BFGS: 262 17:56:46 -1466.158165 45.127281 BFGS: 263 17:56:46 -1464.392909 46.081018 BFGS: 264 17:56:46 -1462.625152 45.853496 BFGS: 265 17:56:46 -1460.860554 44.453975 BFGS: 266 17:56:46 -1459.107212 44.232470 BFGS: 267 17:56:46 -1457.357620 44.012415 BFGS: 268 17:56:46 -1455.611436 43.793800 BFGS: 269 17:56:46 -1453.869822 43.576549 BFGS: 270 17:56:46 -1452.133497 44.519850 BFGS: 271 17:56:47 -1450.393917 43.145365 BFGS: 272 17:56:47 -1448.665781 42.931757 BFGS: 273 17:56:47 -1446.941761 43.870328 BFGS: 274 17:56:47 -1445.214935 42.508118 BFGS: 275 17:56:47 -1443.499188 42.298284 BFGS: 276 17:56:47 -1441.787067 43.232142 BFGS: 277 17:56:47 -1440.072146 41.882229 BFGS: 278 17:56:47 -1438.369053 42.812753 BFGS: 279 17:56:47 -1436.662403 41.470918 BFGS: 280 17:56:47 -1434.966001 41.267270 BFGS: 281 17:56:47 -1433.272997 40.604175 BFGS: 282 17:56:48 -1431.586138 40.404226 BFGS: 283 17:56:48 -1429.902933 40.205491 BFGS: 284 17:56:48 -1428.223922 40.008065 BFGS: 285 17:56:48 -1426.548797 39.811825 BFGS: 286 17:56:48 -1424.877480 39.616787 BFGS: 287 17:56:48 -1423.210374 39.422913 BFGS: 288 17:56:48 -1421.547566 39.230109 BFGS: 289 17:56:48 -1419.888299 39.038554 BFGS: 290 17:56:48 -1418.232951 38.848140 BFGS: 291 17:56:48 -1416.582028 38.658856 BFGS: 292 17:56:48 -1414.934828 38.470697 BFGS: 293 17:56:48 -1413.291434 38.283632 BFGS: 294 17:56:48 -1411.652496 38.097671 BFGS: 295 17:56:48 -1410.017257 37.912785 BFGS: 296 17:56:48 -1408.385924 37.729042 BFGS: 297 17:56:49 -1406.758400 37.546387 BFGS: 298 17:56:49 -1405.134984 37.364759 BFGS: 299 17:56:49 -1403.515472 37.184233 BFGS: 300 17:56:49 -1401.899763 37.004785 BFGS: 301 17:56:49 -1400.287697 36.826371 BFGS: 302 17:56:49 -1398.679487 36.648993 BFGS: 303 17:56:49 -1397.075302 36.472665 BFGS: 304 17:56:49 -1395.475131 36.297381 BFGS: 305 17:56:49 -1393.877965 36.123129 BFGS: 306 17:56:50 -1392.285288 35.949880 BFGS: 307 17:56:50 -1390.695984 35.777655 BFGS: 308 17:56:50 -1389.110465 35.606429 BFGS: 309 17:56:50 -1387.528806 35.436195 BFGS: 310 17:56:50 -1385.950891 35.266918 BFGS: 311 17:56:50 -1384.376359 35.098657 BFGS: 312 17:56:50 -1382.805960 34.931359 BFGS: 313 17:56:50 -1381.239167 34.765018 BFGS: 314 17:56:50 -1379.675774 34.599655 BFGS: 315 17:56:50 -1378.116068 34.435250 BFGS: 316 17:56:50 -1376.560047 34.271789 BFGS: 317 17:56:50 -1375.007685 34.109251 BFGS: 318 17:56:50 -1373.458830 33.947661 BFGS: 319 17:56:50 -1371.913816 33.786971 BFGS: 320 17:56:51 -1370.372278 33.627123 BFGS: 321 17:56:51 -1368.834238 33.468302 BFGS: 322 17:56:51 -1367.299572 33.310390 BFGS: 323 17:56:51 -1365.768461 33.153360 BFGS: 324 17:56:51 -1364.241406 32.997201 BFGS: 325 17:56:51 -1362.717259 32.841976 BFGS: 326 17:56:51 -1361.196575 32.687636 BFGS: 327 17:56:51 -1359.679907 32.534152 BFGS: 328 17:56:51 -1358.166214 32.381522 BFGS: 329 17:56:51 -1356.656407 32.229752 BFGS: 330 17:56:51 -1355.149469 32.078886 BFGS: 331 17:56:51 -1353.646261 31.928867 BFGS: 332 17:56:51 -1352.146697 31.779672 BFGS: 333 17:56:52 -1350.650275 31.631347 BFGS: 334 17:56:52 -1349.157219 31.483794 BFGS: 335 17:56:52 -1347.667675 31.337133 BFGS: 336 17:56:52 -1346.181546 31.191291 BFGS: 337 17:56:52 -1344.698527 31.046274 BFGS: 338 17:56:52 -1343.218795 30.902072 BFGS: 339 17:56:52 -1341.742678 30.758668 BFGS: 340 17:56:52 -1340.270001 30.616042 BFGS: 341 17:56:52 -1338.800219 30.474198 BFGS: 342 17:56:52 -1337.333750 30.333195 BFGS: 343 17:56:52 -1335.870891 30.192974 BFGS: 344 17:56:52 -1334.411044 30.053538 BFGS: 345 17:56:52 -1332.954842 29.914776 BFGS: 346 17:56:52 -1331.501452 29.776885 BFGS: 347 17:56:52 -1330.051381 29.639760 BFGS: 348 17:56:52 -1328.604783 29.503359 BFGS: 349 17:56:52 -1327.161056 29.367750 BFGS: 350 17:56:53 -1325.720562 29.232893 BFGS: 351 17:56:53 -1324.283487 29.098761 BFGS: 352 17:56:53 -1322.849589 28.965343 BFGS: 353 17:56:53 -1321.418567 28.832710 BFGS: 354 17:56:53 -1319.991017 28.700795 BFGS: 355 17:56:53 -1318.566342 28.569587 BFGS: 356 17:56:53 -1317.144890 28.439121 BFGS: 357 17:56:53 -1315.726596 28.309365 BFGS: 358 17:56:53 -1314.311380 28.180332 BFGS: 359 17:56:53 -1312.899352 28.052002 BFGS: 360 17:56:53 -1311.490430 27.924374 BFGS: 361 17:56:53 -1310.084384 27.797446 BFGS: 362 17:56:53 -1308.681632 27.671197 BFGS: 363 17:56:53 -1307.281825 27.545645 BFGS: 364 17:56:53 -1305.885023 27.420780 BFGS: 365 17:56:53 -1304.491836 27.296592 BFGS: 366 17:56:53 -1303.101173 27.173082 BFGS: 367 17:56:53 -1301.713914 27.050218 BFGS: 368 17:56:53 -1300.329407 26.928044 BFGS: 369 17:56:53 -1298.947904 26.806520 BFGS: 370 17:56:53 -1297.569166 26.685669 BFGS: 371 17:56:53 -1296.193754 26.565463 BFGS: 372 17:56:53 -1294.820931 26.445913 BFGS: 373 17:56:53 -1293.451407 26.327000 BFGS: 374 17:56:54 -1292.084739 26.208698 BFGS: 375 17:56:54 -1290.721130 26.091002 BFGS: 376 17:56:54 -1289.360171 25.974001 BFGS: 377 17:56:54 -1288.002362 25.857617 BFGS: 378 17:56:54 -1286.647306 25.741837 BFGS: 379 17:56:54 -1285.295442 25.626674 BFGS: 380 17:56:54 -1283.946273 25.512141 BFGS: 381 17:56:54 -1282.600341 25.398153 BFGS: 382 17:56:54 -1281.256599 25.284866 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0.000000 BFGS: 9780 17:58:28 -628.829018 0.000000 BFGS: 9781 17:58:28 -628.829016 0.000000 BFGS: 9782 17:58:28 -628.829018 0.000000 BFGS: 9783 17:58:28 -628.829020 0.000000 BFGS: 9784 17:58:28 -628.829018 0.000000 BFGS: 9785 17:58:28 -628.829016 0.000000 BFGS: 9786 17:58:28 -628.829018 0.000000 BFGS: 9787 17:58:28 -628.829020 0.000000 BFGS: 9788 17:58:28 -628.829018 0.000000 BFGS: 9789 17:58:28 -628.829016 0.000000 BFGS: 9790 17:58:28 -628.829018 0.000000 BFGS: 9791 17:58:28 -628.829021 0.000000 BFGS: 9792 17:58:28 -628.829018 0.000000 BFGS: 9793 17:58:28 -628.829016 0.000000 BFGS: 9794 17:58:28 -628.829018 0.000000 BFGS: 9795 17:58:28 -628.829021 0.000000 BFGS: 9796 17:58:28 -628.829018 0.000000 BFGS: 9797 17:58:28 -628.829016 0.000000 BFGS: 9798 17:58:28 -628.829018 0.000000 BFGS: 9799 17:58:28 -628.829020 0.000000 BFGS: 9800 17:58:28 -628.829018 0.000000 BFGS: 9801 17:58:28 -628.829016 0.000000 BFGS: 9802 17:58:28 -628.829018 0.000000 BFGS: 9803 17:58:28 -628.829020 0.000000 BFGS: 9804 17:58:28 -628.829018 0.000000 BFGS: 9805 17:58:28 -628.829016 0.000000 BFGS: 9806 17:58:28 -628.829018 0.000000 BFGS: 9807 17:58:28 -628.829020 0.000000 BFGS: 9808 17:58:28 -628.829018 0.000000 BFGS: 9809 17:58:28 -628.829016 0.000000 BFGS: 9810 17:58:28 -628.829018 0.000000 BFGS: 9811 17:58:28 -628.829020 0.000000 BFGS: 9812 17:58:28 -628.829018 0.000000 BFGS: 9813 17:58:28 -628.829016 0.000000 BFGS: 9814 17:58:28 -628.829018 0.000000 BFGS: 9815 17:58:28 -628.829021 0.000000 BFGS: 9816 17:58:29 -628.829018 0.000000 BFGS: 9817 17:58:29 -628.829016 0.000000 BFGS: 9818 17:58:29 -628.829018 0.000000 BFGS: 9819 17:58:29 -628.829021 0.000000 BFGS: 9820 17:58:29 -628.829018 0.000000 BFGS: 9821 17:58:29 -628.829016 0.000000 BFGS: 9822 17:58:29 -628.829018 0.000000 BFGS: 9823 17:58:29 -628.829020 0.000000 BFGS: 9824 17:58:29 -628.829018 0.000000 BFGS: 9825 17:58:29 -628.829016 0.000000 BFGS: 9826 17:58:29 -628.829018 0.000000 BFGS: 9827 17:58:29 -628.829020 0.000000 BFGS: 9828 17:58:29 -628.829018 0.000000 BFGS: 9829 17:58:29 -628.829016 0.000000 BFGS: 9830 17:58:29 -628.829018 0.000000 BFGS: 9831 17:58:29 -628.829020 0.000000 BFGS: 9832 17:58:29 -628.829018 0.000000 BFGS: 9833 17:58:29 -628.829016 0.000000 BFGS: 9834 17:58:29 -628.829018 0.000000 BFGS: 9835 17:58:29 -628.829021 0.000000 BFGS: 9836 17:58:29 -628.829018 0.000000 BFGS: 9837 17:58:29 -628.829016 0.000000 BFGS: 9838 17:58:29 -628.829018 0.000000 BFGS: 9839 17:58:29 -628.829021 0.000000 BFGS: 9840 17:58:29 -628.829018 0.000000 BFGS: 9841 17:58:29 -628.829016 0.000000 BFGS: 9842 17:58:29 -628.829018 0.000000 BFGS: 9843 17:58:29 -628.829020 0.000000 BFGS: 9844 17:58:29 -628.829018 0.000000 BFGS: 9845 17:58:29 -628.829017 0.000000 BFGS: 9846 17:58:29 -628.829018 0.000000 BFGS: 9847 17:58:29 -628.829021 0.000000 BFGS: 9848 17:58:29 -628.829018 0.000000 BFGS: 9849 17:58:29 -628.829016 0.000000 BFGS: 9850 17:58:29 -628.829018 0.000000 BFGS: 9851 17:58:29 -628.829021 0.000000 BFGS: 9852 17:58:29 -628.829018 0.000000 BFGS: 9853 17:58:29 -628.829016 0.000000 BFGS: 9854 17:58:29 -628.829018 0.000000 BFGS: 9855 17:58:29 -628.829020 0.000000 BFGS: 9856 17:58:29 -628.829018 0.000000 BFGS: 9857 17:58:29 -628.829016 0.000000 BFGS: 9858 17:58:29 -628.829018 0.000000 BFGS: 9859 17:58:29 -628.829020 0.000000 BFGS: 9860 17:58:29 -628.829018 0.000000 BFGS: 9861 17:58:29 -628.829017 0.000000 BFGS: 9862 17:58:29 -628.829018 0.000000 BFGS: 9863 17:58:29 -628.829021 0.000000 BFGS: 9864 17:58:29 -628.829018 0.000000 BFGS: 9865 17:58:29 -628.829016 0.000000 BFGS: 9866 17:58:29 -628.829018 0.000000 BFGS: 9867 17:58:29 -628.829021 0.000000 BFGS: 9868 17:58:29 -628.829018 0.000000 BFGS: 9869 17:58:29 -628.829016 0.000000 BFGS: 9870 17:58:29 -628.829018 0.000000 BFGS: 9871 17:58:29 -628.829020 0.000000 BFGS: 9872 17:58:29 -628.829018 0.000000 BFGS: 9873 17:58:29 -628.829016 0.000000 BFGS: 9874 17:58:29 -628.829018 0.000000 BFGS: 9875 17:58:29 -628.829020 0.000000 BFGS: 9876 17:58:29 -628.829018 0.000000 BFGS: 9877 17:58:29 -628.829016 0.000000 BFGS: 9878 17:58:29 -628.829018 0.000000 BFGS: 9879 17:58:29 -628.829020 0.000000 BFGS: 9880 17:58:29 -628.829018 0.000000 BFGS: 9881 17:58:29 -628.829016 0.000000 BFGS: 9882 17:58:29 -628.829018 0.000000 BFGS: 9883 17:58:29 -628.829021 0.000000 BFGS: 9884 17:58:29 -628.829018 0.000000 BFGS: 9885 17:58:29 -628.829016 0.000000 BFGS: 9886 17:58:29 -628.829018 0.000000 BFGS: 9887 17:58:29 -628.829021 0.000000 BFGS: 9888 17:58:29 -628.829018 0.000000 BFGS: 9889 17:58:29 -628.829016 0.000000 BFGS: 9890 17:58:29 -628.829018 0.000000 BFGS: 9891 17:58:29 -628.829020 0.000000 BFGS: 9892 17:58:29 -628.829018 0.000000 BFGS: 9893 17:58:29 -628.829016 0.000000 BFGS: 9894 17:58:29 -628.829018 0.000000 BFGS: 9895 17:58:29 -628.829020 0.000000 BFGS: 9896 17:58:29 -628.829018 0.000000 BFGS: 9897 17:58:29 -628.829017 0.000000 BFGS: 9898 17:58:29 -628.829018 0.000000 BFGS: 9899 17:58:29 -628.829021 0.000000 BFGS: 9900 17:58:29 -628.829018 0.000000 BFGS: 9901 17:58:29 -628.829016 0.000000 BFGS: 9902 17:58:29 -628.829018 0.000000 BFGS: 9903 17:58:29 -628.829021 0.000000 BFGS: 9904 17:58:29 -628.829018 0.000000 BFGS: 9905 17:58:29 -628.829016 0.000000 BFGS: 9906 17:58:29 -628.829018 0.000000 BFGS: 9907 17:58:29 -628.829020 0.000000 BFGS: 9908 17:58:29 -628.829018 0.000000 BFGS: 9909 17:58:29 -628.829016 0.000000 BFGS: 9910 17:58:29 -628.829018 0.000000 BFGS: 9911 17:58:29 -628.829020 0.000000 BFGS: 9912 17:58:29 -628.829018 0.000000 BFGS: 9913 17:58:29 -628.829017 0.000000 BFGS: 9914 17:58:29 -628.829018 0.000000 BFGS: 9915 17:58:29 -628.829021 0.000000 BFGS: 9916 17:58:29 -628.829018 0.000000 BFGS: 9917 17:58:29 -628.829016 0.000000 BFGS: 9918 17:58:29 -628.829018 0.000000 BFGS: 9919 17:58:29 -628.829021 0.000000 BFGS: 9920 17:58:29 -628.829018 0.000000 BFGS: 9921 17:58:29 -628.829016 0.000000 BFGS: 9922 17:58:29 -628.829018 0.000000 BFGS: 9923 17:58:29 -628.829021 0.000000 BFGS: 9924 17:58:29 -628.829018 0.000000 BFGS: 9925 17:58:29 -628.829016 0.000000 BFGS: 9926 17:58:29 -628.829018 0.000000 BFGS: 9927 17:58:29 -628.829020 0.000000 BFGS: 9928 17:58:29 -628.829018 0.000000 BFGS: 9929 17:58:30 -628.829016 0.000000 BFGS: 9930 17:58:30 -628.829018 0.000000 BFGS: 9931 17:58:30 -628.829020 0.000000 BFGS: 9932 17:58:30 -628.829018 0.000000 BFGS: 9933 17:58:30 -628.829016 0.000000 BFGS: 9934 17:58:30 -628.829018 0.000000 BFGS: 9935 17:58:30 -628.829020 0.000000 BFGS: 9936 17:58:30 -628.829018 0.000000 BFGS: 9937 17:58:30 -628.829016 0.000000 BFGS: 9938 17:58:30 -628.829018 0.000000 BFGS: 9939 17:58:30 -628.829021 0.000000 BFGS: 9940 17:58:30 -628.829018 0.000000 BFGS: 9941 17:58:30 -628.829016 0.000000 BFGS: 9942 17:58:30 -628.829018 0.000000 BFGS: 9943 17:58:30 -628.829021 0.000000 BFGS: 9944 17:58:30 -628.829018 0.000000 BFGS: 9945 17:58:30 -628.829016 0.000000 BFGS: 9946 17:58:30 -628.829018 0.000000 BFGS: 9947 17:58:30 -628.829020 0.000000 BFGS: 9948 17:58:30 -628.829018 0.000000 BFGS: 9949 17:58:30 -628.829016 0.000000 BFGS: 9950 17:58:30 -628.829018 0.000000 BFGS: 9951 17:58:30 -628.829020 0.000000 BFGS: 9952 17:58:30 -628.829018 0.000000 BFGS: 9953 17:58:30 -628.829016 0.000000 BFGS: 9954 17:58:30 -628.829018 0.000000 BFGS: 9955 17:58:30 -628.829020 0.000000 BFGS: 9956 17:58:30 -628.829018 0.000000 BFGS: 9957 17:58:30 -628.829016 0.000000 BFGS: 9958 17:58:30 -628.829018 0.000000 BFGS: 9959 17:58:30 -628.829021 0.000000 BFGS: 9960 17:58:30 -628.829018 0.000000 BFGS: 9961 17:58:30 -628.829016 0.000000 BFGS: 9962 17:58:30 -628.829018 0.000000 BFGS: 9963 17:58:30 -628.829021 0.000000 BFGS: 9964 17:58:30 -628.829018 0.000000 BFGS: 9965 17:58:30 -628.829016 0.000000 BFGS: 9966 17:58:30 -628.829018 0.000000 BFGS: 9967 17:58:30 -628.829020 0.000000 BFGS: 9968 17:58:30 -628.829018 0.000000 BFGS: 9969 17:58:30 -628.829016 0.000000 BFGS: 9970 17:58:30 -628.829018 0.000000 BFGS: 9971 17:58:30 -628.829020 0.000000 BFGS: 9972 17:58:30 -628.829018 0.000000 BFGS: 9973 17:58:30 -628.829017 0.000000 BFGS: 9974 17:58:30 -628.829018 0.000000 BFGS: 9975 17:58:30 -628.829021 0.000000 BFGS: 9976 17:58:30 -628.829018 0.000000 BFGS: 9977 17:58:30 -628.829016 0.000000 BFGS: 9978 17:58:30 -628.829018 0.000000 BFGS: 9979 17:58:30 -628.829021 0.000000 BFGS: 9980 17:58:30 -628.829018 0.000000 BFGS: 9981 17:58:30 -628.829016 0.000000 BFGS: 9982 17:58:30 -628.829018 0.000000 BFGS: 9983 17:58:30 -628.829020 0.000000 BFGS: 9984 17:58:30 -628.829018 0.000000 BFGS: 9985 17:58:30 -628.829016 0.000000 BFGS: 9986 17:58:30 -628.829018 0.000000 BFGS: 9987 17:58:30 -628.829020 0.000000 BFGS: 9988 17:58:30 -628.829018 0.000000 BFGS: 9989 17:58:30 -628.829016 0.000000 BFGS: 9990 17:58:30 -628.829018 0.000000 BFGS: 9991 17:58:30 -628.829020 0.000000 BFGS: 9992 17:58:30 -628.829018 0.000000 BFGS: 9993 17:58:30 -628.829016 0.000000 BFGS: 9994 17:58:30 -628.829018 0.000000 BFGS: 9995 17:58:30 -628.829021 0.000000 BFGS: 9996 17:58:30 -628.829018 0.000000 BFGS: 9997 17:58:30 -628.829016 0.000000 BFGS: 9998 17:58:30 -628.829018 0.000000 BFGS: 9999 17:58:30 -628.829021 0.000000 BFGS: 10000 17:58:30 -628.829018 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.049613280064742e-08 eV/Angstrom Maximum stress component: 8.431723186588782e-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 0.00000000e+00] [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 0.00000000e+00] [3.69050213e-01 9.84685918e-01 5.00000000e-01] [6.30949787e-01 1.53140822e-02 5.00000000e-01] [1.53140822e-02 6.30949787e-01 5.00000000e-01] [9.84685918e-01 3.69050213e-01 5.00000000e-01] [1.30949787e-01 4.84685918e-01 1.64238940e-31] [8.69050213e-01 5.15314082e-01 3.81268967e-31] [7.91971264e-01 2.02965730e-02 1.78903131e-31] [2.08028736e-01 9.79703427e-01 0.00000000e+00] [4.79703427e-01 2.91971264e-01 5.00000000e-01] [5.20296573e-01 7.08028736e-01 5.00000000e-01] [7.08028736e-01 5.20296573e-01 5.00000000e-01] [2.91971264e-01 4.79703427e-01 5.00000000e-01] [2.02965730e-02 7.91971264e-01 0.00000000e+00] [9.79703427e-01 2.08028736e-01 9.09179845e-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([[30.71685736396289, -6.58010066420449e-36, -8.126214378390471e-30], [-9.42087594021655e-35, 30.71685736396289, 1.4563330070725222e-15], [6.97228264919629e-31, 7.412684023591654e-16, 16.810953427190224]]) forces = [[-1.65239001e-09 -1.65239001e-09 -7.83423277e-26] [ 1.65239001e-09 1.65239001e-09 7.83427421e-26] [ 1.65239001e-09 -1.65239001e-09 -7.83427421e-26] [-1.65239001e-09 1.65239001e-09 7.83423277e-26] [-6.31496048e-09 5.04961328e-08 2.39409859e-24] [ 6.31496048e-09 -5.04961328e-08 -2.39409859e-24] [-5.04961328e-08 -6.31496048e-09 -2.99401898e-25] [ 5.04961328e-08 6.31496048e-09 2.99402312e-25] [ 6.31496048e-09 5.04961328e-08 2.39409859e-24] [-6.31496048e-09 -5.04961328e-08 -2.39409859e-24] [ 5.04961328e-08 -6.31496048e-09 -2.99402312e-25] [-5.04961328e-08 6.31496048e-09 2.99401898e-25] [-3.21396936e-08 -3.03947953e-08 -1.44106397e-24] [ 3.21396936e-08 3.03947953e-08 1.44106355e-24] [ 3.03947953e-08 -3.21396936e-08 -1.52379184e-24] [-3.03947953e-08 3.21396936e-08 1.52379184e-24] [ 3.21396936e-08 -3.03947953e-08 -1.44106355e-24] [-3.21396936e-08 3.03947953e-08 1.44106397e-24] [-3.03947953e-08 -3.21396936e-08 -1.52379184e-24] [ 3.03947953e-08 3.21396936e-08 1.52379184e-24] [-1.30454827e-09 -1.30454827e-09 8.36202153e-10] [ 1.30454827e-09 1.30454827e-09 8.36202153e-10] [ 1.30454827e-09 -1.30454827e-09 8.36202153e-10] [-1.30454827e-09 1.30454827e-09 8.36202153e-10] [ 1.30454827e-09 -1.30454827e-09 -8.36202153e-10] [-1.30454827e-09 1.30454827e-09 -8.36202153e-10] [-1.30454827e-09 -1.30454827e-09 -8.36202153e-10] [ 1.30454827e-09 1.30454827e-09 -8.36202153e-10]] stress = [-8.43172319e-11 -8.43172319e-11 8.91991549e-12 -3.32187395e-26 4.77398843e-35 5.30019187e-51] energy per atom = -22.458179226296497 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0