element(s): ['Mn'] AFLOW prototype label: A_cI58_217_ac2g Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3576', '0.17674192', '0.86113268', '0.45245414', '0.092385884', '0.7173459'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.17674192 0.17674192 0.17674192] [0.36113268 0.36113268 0.95245414] [0.09238588 0.09238588 0.7173459 ]] spacegroup = 217 cell = [[10.3576, 0, 0], [0, 10.3576, 0], [0, 0, 10.3576]] ========================================= Step Time Energy fmax BFGS: 0 16:19:03 -2185.156713 35.407485 BFGS: 1 16:19:03 -2183.236186 35.279765 BFGS: 2 16:19:03 -2181.319079 35.152589 BFGS: 3 16:19:03 -2179.405187 35.025960 BFGS: 4 16:19:03 -2177.494862 34.899867 BFGS: 5 16:19:03 -2175.590864 36.147403 BFGS: 6 16:19:03 -2173.684027 34.649266 BFGS: 7 16:19:03 -2171.784213 34.524744 BFGS: 8 16:19:03 -2169.887551 34.400754 BFGS: 9 16:19:04 -2167.994320 34.277327 BFGS: 10 16:19:04 -2166.104362 34.154388 BFGS: 11 16:19:04 -2164.218082 34.032002 BFGS: 12 16:19:04 -2162.335224 33.910136 BFGS: 13 16:19:04 -2160.455203 33.788756 BFGS: 14 16:19:04 -2158.579111 33.667919 BFGS: 15 16:19:04 -2156.706069 33.547561 BFGS: 16 16:19:04 -2154.836653 33.427744 BFGS: 17 16:19:04 -2152.973981 34.609538 BFGS: 18 16:19:04 -2151.107641 33.189588 BFGS: 19 16:19:04 -2149.248435 33.071280 BFGS: 20 16:19:04 -2147.392450 32.953470 BFGS: 21 16:19:04 -2145.539905 32.836152 BFGS: 22 16:19:04 -2143.690061 32.719262 BFGS: 23 16:19:04 -2141.843830 32.602914 BFGS: 24 16:19:04 -2140.000519 32.487041 BFGS: 25 16:19:04 -2138.164432 33.627956 BFGS: 26 16:19:04 -2136.324757 32.256810 BFGS: 27 16:19:04 -2134.491796 32.142417 BFGS: 28 16:19:04 -2132.661877 32.028505 BFGS: 29 16:19:04 -2130.835318 31.915067 BFGS: 30 16:19:04 -2129.012207 31.802098 BFGS: 31 16:19:04 -2127.192073 31.689605 BFGS: 32 16:19:04 -2125.375262 31.577576 BFGS: 33 16:19:04 -2123.561662 31.466015 BFGS: 34 16:19:04 -2121.751242 31.354918 BFGS: 35 16:19:04 -2119.943462 31.244251 BFGS: 36 16:19:04 -2118.139126 31.134080 BFGS: 37 16:19:04 -2116.341041 32.217945 BFGS: 38 16:19:04 -2114.540454 30.915099 BFGS: 39 16:19:04 -2112.746121 30.806287 BFGS: 40 16:19:04 -2110.954820 30.697926 BFGS: 41 16:19:04 -2109.166619 30.590013 BFGS: 42 16:19:04 -2107.381315 30.482548 BFGS: 43 16:19:04 -2105.599136 30.375527 BFGS: 44 16:19:04 -2103.819642 30.268912 BFGS: 45 16:19:04 -2102.043755 30.162770 BFGS: 46 16:19:04 -2100.273446 31.206925 BFGS: 47 16:19:04 -2098.498549 28.340347 BFGS: 48 16:19:04 -2096.732461 28.238687 BFGS: 49 16:19:04 -2094.969069 28.137459 BFGS: 50 16:19:04 -2093.208591 28.036655 BFGS: 51 16:19:04 -2091.451236 27.936271 BFGS: 52 16:19:04 -2089.696750 27.836299 BFGS: 53 16:19:04 -2087.945422 27.736755 BFGS: 54 16:19:04 -2086.197010 27.637629 BFGS: 55 16:19:05 -2084.451860 27.538912 BFGS: 56 16:19:05 -2082.709159 27.440593 BFGS: 57 16:19:05 -2080.969833 27.342703 BFGS: 58 16:19:05 -2079.233338 27.245220 BFGS: 59 16:19:05 -2077.499941 27.148141 BFGS: 60 16:19:05 -2075.769571 27.051466 BFGS: 61 16:19:05 -2074.041787 26.955175 BFGS: 62 16:19:05 -2072.319871 28.423455 BFGS: 63 16:19:05 -2070.596146 26.763824 BFGS: 64 16:19:05 -2068.877515 26.668747 BFGS: 65 16:19:05 -2067.162039 26.574061 BFGS: 66 16:19:05 -2065.451538 28.031495 BFGS: 67 16:19:05 -2063.741712 27.934496 BFGS: 68 16:19:05 -2062.032645 26.292344 BFGS: 69 16:19:05 -2060.328570 26.199217 BFGS: 70 16:19:05 -2058.627118 26.106452 BFGS: 71 16:19:05 -2056.928857 26.014092 BFGS: 72 16:19:05 -2055.233758 25.922109 BFGS: 73 16:19:05 -2053.543481 27.360629 BFGS: 74 16:19:05 -2051.851798 25.739282 BFGS: 75 16:19:05 -2050.164155 25.648396 BFGS: 76 16:19:05 -2048.480328 25.557919 BFGS: 77 16:19:05 -2046.798825 25.467797 BFGS: 78 16:19:05 -2045.120537 25.378050 BFGS: 79 16:19:05 -2043.447153 26.800324 BFGS: 80 16:19:05 -2041.771526 25.199652 BFGS: 81 16:19:05 -2040.101752 25.111017 BFGS: 82 16:19:05 -2038.434799 25.022744 BFGS: 83 16:19:05 -2036.774083 26.710224 BFGS: 84 16:19:05 -2035.109296 24.847279 BFGS: 85 16:19:05 -2033.451064 24.760078 BFGS: 86 16:19:05 -2031.795362 24.673237 BFGS: 87 16:19:05 -2030.142239 24.586750 BFGS: 88 16:19:05 -2028.491895 24.500614 BFGS: 89 16:19:05 -2026.844446 24.414827 BFGS: 90 16:19:05 -2025.199725 24.329391 BFGS: 91 16:19:05 -2023.557842 24.244300 BFGS: 92 16:19:05 -2021.918559 24.159554 BFGS: 93 16:19:05 -2020.284756 25.790024 BFGS: 94 16:19:05 -2018.647919 23.991097 BFGS: 95 16:19:05 -2017.016824 23.907378 BFGS: 96 16:19:05 -2015.391188 25.521296 BFGS: 97 16:19:05 -2013.762655 23.740956 BFGS: 98 16:19:05 -2012.139746 23.658245 BFGS: 99 16:19:05 -2010.519446 23.575871 BFGS: 100 16:19:05 -2008.901846 23.493828 BFGS: 101 16:19:05 -2007.286983 23.412115 BFGS: 102 16:19:05 -2005.677036 24.993679 BFGS: 103 16:19:06 -2004.064928 23.249679 BFGS: 104 16:19:06 -2002.457355 23.168932 BFGS: 105 16:19:06 -2000.852865 23.088529 BFGS: 106 16:19:06 -1999.251039 23.008448 BFGS: 107 16:19:06 -1997.654253 24.563730 BFGS: 108 16:19:06 -1996.055052 22.849240 BFGS: 109 16:19:06 -1994.461192 22.770119 BFGS: 110 16:19:06 -1992.869868 22.691315 BFGS: 111 16:19:06 -1991.281211 22.612825 BFGS: 112 16:19:06 -1989.695149 22.534648 BFGS: 113 16:19:06 -1988.113879 24.059341 BFGS: 114 16:19:06 -1986.530563 22.379233 BFGS: 115 16:19:06 -1984.952304 22.301989 BFGS: 116 16:19:06 -1983.376460 22.225054 BFGS: 117 16:19:06 -1981.803350 22.148425 BFGS: 118 16:19:06 -1980.232740 22.072100 BFGS: 119 16:19:06 -1978.664607 21.996079 BFGS: 120 16:19:06 -1977.101182 23.486223 BFGS: 121 16:19:06 -1975.536007 21.844942 BFGS: 122 16:19:06 -1973.975439 21.769824 BFGS: 123 16:19:06 -1972.417271 21.695005 BFGS: 124 16:19:06 -1970.861310 21.620457 BFGS: 125 16:19:06 -1969.308381 21.546229 BFGS: 126 16:19:06 -1967.757885 21.472294 BFGS: 127 16:19:06 -1966.209872 21.398651 BFGS: 128 16:19:06 -1964.666212 22.850760 BFGS: 129 16:19:06 -1963.121121 21.252240 BFGS: 130 16:19:06 -1961.580621 21.179466 BFGS: 131 16:19:06 -1960.042665 21.106977 BFGS: 132 16:19:06 -1958.506979 21.034777 BFGS: 133 16:19:06 -1956.973492 20.962834 BFGS: 134 16:19:06 -1955.440885 20.891082 BFGS: 135 16:19:06 -1953.912609 20.819718 BFGS: 136 16:19:06 -1952.386893 20.748648 BFGS: 137 16:19:06 -1950.863361 20.677860 BFGS: 138 16:19:06 -1949.345599 22.084327 BFGS: 139 16:19:06 -1947.827076 22.009404 BFGS: 140 16:19:06 -1946.310729 21.934662 BFGS: 141 16:19:06 -1944.792918 20.397389 BFGS: 142 16:19:06 -1943.281469 20.327978 BFGS: 143 16:19:06 -1941.772459 20.258822 BFGS: 144 16:19:06 -1940.265939 20.189952 BFGS: 145 16:19:06 -1938.761951 20.121347 BFGS: 146 16:19:06 -1937.260115 20.053012 BFGS: 147 16:19:06 -1935.760662 19.984943 BFGS: 148 16:19:06 -1934.263678 19.917139 BFGS: 149 16:19:07 -1932.769165 19.849596 BFGS: 150 16:19:07 -1931.276826 19.782319 BFGS: 151 16:19:07 -1929.786955 19.715301 BFGS: 152 16:19:07 -1928.299316 19.648545 BFGS: 153 16:19:07 -1926.813466 19.582008 BFGS: 154 16:19:07 -1925.334345 20.920443 BFGS: 155 16:19:07 -1923.849689 19.449773 BFGS: 156 16:19:07 -1922.371546 19.384045 BFGS: 157 16:19:07 -1920.899500 20.710331 BFGS: 158 16:19:07 -1919.421886 19.253321 BFGS: 159 16:19:07 -1917.950173 19.188327 BFGS: 160 16:19:07 -1916.481164 19.123611 BFGS: 161 16:19:07 -1915.014373 19.059146 BFGS: 162 16:19:07 -1913.553962 20.365562 BFGS: 163 16:19:07 -1912.087761 18.930960 BFGS: 164 16:19:07 -1910.631835 20.229592 BFGS: 165 16:19:07 -1909.169952 18.803726 BFGS: 166 16:19:07 -1907.714335 18.740462 BFGS: 167 16:19:07 -1906.260861 18.677443 BFGS: 168 16:19:07 -1904.810115 18.614694 BFGS: 169 16:19:07 -1903.361688 18.552184 BFGS: 170 16:19:07 -1901.920015 19.827843 BFGS: 171 16:19:07 -1900.471521 18.427882 BFGS: 172 16:19:07 -1899.033742 19.696079 BFGS: 173 16:19:07 -1897.594116 19.630579 BFGS: 174 16:19:07 -1896.152517 18.243213 BFGS: 175 16:19:07 -1894.717372 18.182125 BFGS: 176 16:19:07 -1893.284345 18.121254 BFGS: 177 16:19:07 -1891.853631 18.060632 BFGS: 178 16:19:07 -1890.429188 19.306855 BFGS: 179 16:19:07 -1888.998659 17.940065 BFGS: 180 16:19:07 -1887.574555 17.880132 BFGS: 181 16:19:07 -1886.152671 17.820427 BFGS: 182 16:19:07 -1884.733005 17.760948 BFGS: 183 16:19:07 -1883.315327 17.701697 BFGS: 184 16:19:07 -1881.899808 17.642672 BFGS: 185 16:19:07 -1880.486507 17.583870 BFGS: 186 16:19:07 -1879.075622 17.525287 BFGS: 187 16:19:07 -1877.666368 17.466898 BFGS: 188 16:19:07 -1876.259586 17.408761 BFGS: 189 16:19:07 -1874.854964 17.350845 BFGS: 190 16:19:07 -1873.452321 17.293130 BFGS: 191 16:19:08 -1872.052009 17.235649 BFGS: 192 16:19:08 -1870.653501 17.178352 BFGS: 193 16:19:08 -1869.257370 17.121307 BFGS: 194 16:19:08 -1867.863399 17.064475 BFGS: 195 16:19:08 -1866.471501 17.007858 BFGS: 196 16:19:08 -1865.081830 16.951452 BFGS: 197 16:19:08 -1863.694386 16.895257 BFGS: 198 16:19:08 -1862.308304 16.839247 BFGS: 199 16:19:08 -1860.924876 16.783476 BFGS: 200 16:19:08 -1859.543517 16.727915 BFGS: 201 16:19:08 -1858.164305 16.672562 BFGS: 202 16:19:08 -1856.787242 16.617414 BFGS: 203 16:19:08 -1855.412087 16.562476 BFGS: 204 16:19:08 -1854.039082 16.507742 BFGS: 205 16:19:08 -1852.668173 16.453212 BFGS: 206 16:19:08 -1851.299191 16.398889 BFGS: 207 16:19:08 -1849.932295 16.344767 BFGS: 208 16:19:08 -1848.567497 16.290847 BFGS: 209 16:19:08 -1847.204730 16.237128 BFGS: 210 16:19:08 -1845.843856 16.183592 BFGS: 211 16:19:08 -1844.485279 16.130272 BFGS: 212 16:19:08 -1843.128658 16.077132 BFGS: 213 16:19:08 -1841.774026 16.024210 BFGS: 214 16:19:08 -1840.421334 15.971485 BFGS: 215 16:19:08 -1839.070735 15.918955 BFGS: 216 16:19:08 -1837.722008 15.866582 BFGS: 217 16:19:08 -1836.375517 15.814441 BFGS: 218 16:19:08 -1835.030818 15.762497 BFGS: 219 16:19:08 -1833.688385 15.710741 BFGS: 220 16:19:08 -1832.347982 15.659176 BFGS: 221 16:19:08 -1831.009412 15.607803 BFGS: 222 16:19:08 -1829.672891 15.556621 BFGS: 223 16:19:08 -1828.338125 15.505631 BFGS: 224 16:19:08 -1827.005592 15.454825 BFGS: 225 16:19:08 -1825.674939 15.404186 BFGS: 226 16:19:08 -1824.346292 15.353756 BFGS: 227 16:19:08 -1823.019697 15.303511 BFGS: 228 16:19:08 -1821.695007 15.253450 BFGS: 229 16:19:08 -1820.372223 15.203574 BFGS: 230 16:19:08 -1819.051127 15.153844 BFGS: 231 16:19:08 -1817.731842 15.104278 BFGS: 232 16:19:08 -1816.414755 15.054912 BFGS: 233 16:19:08 -1815.099780 15.005767 BFGS: 234 16:19:08 -1813.786663 14.956804 BFGS: 235 16:19:08 -1812.475504 14.908020 BFGS: 236 16:19:09 -1811.166359 14.859413 BFGS: 237 16:19:09 -1809.858720 14.810947 BFGS: 238 16:19:09 -1808.553380 14.762696 BFGS: 239 16:19:09 -1807.249997 14.714621 BFGS: 240 16:19:09 -1805.948485 14.666722 BFGS: 241 16:19:09 -1804.648825 14.618998 BFGS: 242 16:19:09 -1803.350972 14.571450 BFGS: 243 16:19:09 -1802.055118 14.524075 BFGS: 244 16:19:09 -1800.761287 14.476869 BFGS: 245 16:19:09 -1799.469396 14.429834 BFGS: 246 16:19:09 -1798.179167 14.382974 BFGS: 247 16:19:09 -1796.890766 14.336285 BFGS: 248 16:19:09 -1795.604345 14.289764 BFGS: 249 16:19:09 -1794.319903 14.243410 BFGS: 250 16:19:09 -1793.036982 14.197207 BFGS: 251 16:19:09 -1791.756168 14.151191 BFGS: 252 16:19:09 -1790.477283 14.105340 BFGS: 253 16:19:09 -1789.200134 14.059658 BFGS: 254 16:19:09 -1787.924801 14.014140 BFGS: 255 16:19:09 -1786.651299 13.968789 BFGS: 256 16:19:09 -1785.379659 13.923600 BFGS: 257 16:19:09 -1784.110059 13.878571 BFGS: 258 16:19:09 -1782.842256 13.833706 BFGS: 259 16:19:09 -1781.575880 13.788963 BFGS: 260 16:19:09 -1780.311492 13.744425 BFGS: 261 16:19:09 -1779.049109 13.700044 BFGS: 262 16:19:09 -1777.788317 13.655781 BFGS: 263 16:19:09 -1776.529425 13.611722 BFGS: 264 16:19:09 -1775.272515 13.567819 BFGS: 265 16:19:09 -1774.017275 13.524076 BFGS: 266 16:19:09 -1772.763830 13.480490 BFGS: 267 16:19:09 -1771.512248 13.437059 BFGS: 268 16:19:09 -1770.262342 13.393786 BFGS: 269 16:19:09 -1769.014353 13.350666 BFGS: 270 16:19:09 -1767.768205 13.307701 BFGS: 271 16:19:09 -1766.523711 13.264890 BFGS: 272 16:19:09 -1765.280967 13.222233 BFGS: 273 16:19:09 -1764.040081 13.179726 BFGS: 274 16:19:09 -1762.800891 13.137374 BFGS: 275 16:19:09 -1761.563507 13.095172 BFGS: 276 16:19:10 -1760.328048 13.053118 BFGS: 277 16:19:10 -1759.094047 13.011217 BFGS: 278 16:19:10 -1757.861871 12.969466 BFGS: 279 16:19:10 -1756.631516 12.927863 BFGS: 280 16:19:10 -1755.402910 12.886406 BFGS: 281 16:19:10 -1754.176093 12.845097 BFGS: 282 16:19:10 -1752.950983 12.803936 BFGS: 283 16:19:10 -1751.727200 12.762877 BFGS: 284 16:19:10 -1750.505621 12.722007 BFGS: 285 16:19:10 -1749.285814 12.681281 BFGS: 286 16:19:10 -1748.067580 12.640702 BFGS: 287 16:19:10 -1746.851013 12.600268 BFGS: 288 16:19:10 -1745.636070 12.559952 BFGS: 289 16:19:10 -1744.423080 12.519801 BFGS: 290 16:19:10 -1743.211732 12.479794 BFGS: 291 16:19:10 -1742.001941 12.439930 BFGS: 292 16:19:10 -1740.793945 12.400205 BFGS: 293 16:19:10 -1739.587620 12.360570 BFGS: 294 16:19:10 -1738.382940 12.321127 BFGS: 295 16:19:10 -1737.180072 12.281822 BFGS: 296 16:19:10 -1735.978812 12.242606 BFGS: 297 16:19:10 -1734.779254 12.203578 BFGS: 298 16:19:10 -1733.581452 12.164686 BFGS: 299 16:19:10 -1732.385315 12.125931 BFGS: 300 16:19:10 -1731.190588 12.087265 BFGS: 301 16:19:10 -1729.997793 12.048784 BFGS: 302 16:19:10 -1728.806580 12.010439 BFGS: 303 16:19:10 -1727.616858 11.972178 BFGS: 304 16:19:10 -1726.429136 11.934099 BFGS: 305 16:19:10 -1725.242836 11.896156 BFGS: 306 16:19:10 -1724.058348 11.858345 BFGS: 307 16:19:10 -1722.875462 11.820667 BFGS: 308 16:19:10 -1721.694125 11.783121 BFGS: 309 16:19:10 -1720.514505 11.745706 BFGS: 310 16:19:10 -1719.336483 11.708422 BFGS: 311 16:19:11 -1718.160167 11.671267 BFGS: 312 16:19:11 -1716.985392 11.634190 BFGS: 313 16:19:11 -1715.812251 11.597294 BFGS: 314 16:19:11 -1714.640821 11.560527 BFGS: 315 16:19:11 -1713.470936 11.523889 BFGS: 316 16:19:11 -1712.300484 10.777362 BFGS: 317 16:19:11 -1711.133712 10.742181 BFGS: 318 16:19:11 -1709.968808 10.707120 BFGS: 319 16:19:11 -1708.805415 10.672185 BFGS: 320 16:19:11 -1707.643624 10.637374 BFGS: 321 16:19:11 -1706.483510 10.602686 BFGS: 322 16:19:11 -1705.324933 10.568122 BFGS: 323 16:19:11 -1704.167785 10.533682 BFGS: 324 16:19:11 -1703.012336 10.499362 BFGS: 325 16:19:11 -1701.858684 10.465161 BFGS: 326 16:19:11 -1700.705882 10.431058 BFGS: 327 16:19:11 -1699.555160 10.397101 BFGS: 328 16:19:11 -1698.406198 10.363262 BFGS: 329 16:19:11 -1697.258656 10.329545 BFGS: 330 16:19:11 -1696.112633 10.295947 BFGS: 331 16:19:11 -1694.967876 10.262439 BFGS: 332 16:19:11 -1693.825161 10.229075 BFGS: 333 16:19:11 -1692.683933 10.195830 BFGS: 334 16:19:11 -1691.544101 10.162704 BFGS: 335 16:19:11 -1690.406031 10.129692 BFGS: 336 16:19:11 -1689.269355 10.096797 BFGS: 337 16:19:11 -1688.133876 10.063989 BFGS: 338 16:19:11 -1687.000454 10.031324 BFGS: 339 16:19:11 -1685.868413 9.998776 BFGS: 340 16:19:11 -1684.737947 9.966340 BFGS: 341 16:19:11 -1683.608988 9.934019 BFGS: 342 16:19:11 -1682.481728 9.901809 BFGS: 343 16:19:12 -1681.355823 9.869714 BFGS: 344 16:19:12 -1680.231296 9.837732 BFGS: 345 16:19:12 -1679.108585 9.805859 BFGS: 346 16:19:12 -1677.986680 9.774038 BFGS: 347 16:19:12 -1676.866834 9.742390 BFGS: 348 16:19:12 -1675.748488 9.710854 BFGS: 349 16:19:12 -1674.631651 9.679427 BFGS: 350 16:19:12 -1673.516132 9.648076 BFGS: 351 16:19:12 -1672.402382 9.616867 BFGS: 352 16:19:12 -1671.290117 9.585766 BFGS: 353 16:19:12 -1670.179271 9.554775 BFGS: 354 16:19:12 -1669.069940 9.523892 BFGS: 355 16:19:12 -1667.962055 9.493099 BFGS: 356 16:19:12 -1666.855714 9.462429 BFGS: 357 16:19:12 -1665.750870 9.431865 BFGS: 358 16:19:12 -1664.647440 9.401410 BFGS: 359 16:19:12 -1663.545694 9.371056 BFGS: 360 16:19:12 -1662.445279 9.340810 BFGS: 361 16:19:12 -1661.345884 9.310638 BFGS: 362 16:19:12 -1660.248534 9.280600 BFGS: 363 16:19:12 -1659.152219 9.250616 BFGS: 364 16:19:12 -1658.057445 9.220791 BFGS: 365 16:19:12 -1656.964303 9.191066 BFGS: 366 16:19:12 -1655.872883 9.161440 BFGS: 367 16:19:12 -1654.782717 9.131919 BFGS: 368 16:19:12 -1653.693832 9.102502 BFGS: 369 16:19:12 -1652.606604 9.073184 BFGS: 370 16:19:12 -1651.520822 9.043967 BFGS: 371 16:19:12 -1650.436222 9.014854 BFGS: 372 16:19:12 -1649.353233 8.985838 BFGS: 373 16:19:12 -1648.271876 8.956920 BFGS: 374 16:19:13 -1647.191734 8.928104 BFGS: 375 16:19:13 -1646.112831 8.899390 BFGS: 376 16:19:13 -1645.035347 8.870718 BFGS: 377 16:19:13 -1643.959553 8.842197 BFGS: 378 16:19:13 -1642.885009 8.813777 BFGS: 379 16:19:13 -1641.812116 8.785451 BFGS: 380 16:19:13 -1640.740201 8.757171 BFGS: 381 16:19:13 -1639.669762 8.729007 BFGS: 382 16:19:13 -1638.600990 8.700974 BFGS: 383 16:19:13 -1637.533506 8.673020 BFGS: 384 16:19:13 -1636.467479 8.645179 BFGS: 385 16:19:13 -1635.403066 8.617430 BFGS: 386 16:19:13 -1634.339871 8.589779 BFGS: 387 16:19:13 -1633.278092 8.562222 BFGS: 388 16:19:13 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-1048.503084 0.000024 BFGS: 1971 16:20:14 -1048.503084 0.000024 BFGS: 1972 16:20:14 -1048.503084 0.000024 BFGS: 1973 16:20:14 -1048.503084 0.000024 BFGS: 1974 16:20:14 -1048.503084 0.000024 BFGS: 1975 16:20:14 -1048.503085 0.000024 BFGS: 1976 16:20:14 -1048.503862 0.062039 BFGS: 1977 16:20:14 -1048.503071 0.000024 BFGS: 1978 16:20:14 -1048.503071 0.000024 BFGS: 1979 16:20:14 -1048.503072 0.000024 BFGS: 1980 16:20:14 -1048.503073 0.000024 BFGS: 1981 16:20:14 -1048.503073 0.000024 BFGS: 1982 16:20:14 -1048.503072 0.000024 BFGS: 1983 16:20:14 -1048.503850 0.062039 BFGS: 1984 16:20:14 -1048.503059 0.000025 BFGS: 1985 16:20:15 -1048.503060 0.000025 BFGS: 1986 16:20:15 -1048.503059 0.000024 BFGS: 1987 16:20:15 -1048.503059 0.000025 BFGS: 1988 16:20:15 -1048.503059 0.000024 BFGS: 1989 16:20:15 -1048.503059 0.000025 BFGS: 1990 16:20:15 -1048.503837 0.062039 BFGS: 1991 16:20:15 -1048.503047 0.000025 BFGS: 1992 16:20:15 -1048.503045 0.000025 BFGS: 1993 16:20:15 -1048.503046 0.000025 BFGS: 1994 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-1048.494169 0.061993 BFGS: 9761 16:23:13 -1048.493392 0.000067 BFGS: 9762 16:23:13 -1048.493392 0.000067 BFGS: 9763 16:23:13 -1048.494169 0.061993 BFGS: 9764 16:23:13 -1048.493392 0.000067 BFGS: 9765 16:23:13 -1048.493392 0.000067 BFGS: 9766 16:23:13 -1048.494169 0.061993 BFGS: 9767 16:23:13 -1048.493392 0.000067 BFGS: 9768 16:23:13 -1048.493392 0.000067 BFGS: 9769 16:23:13 -1048.494169 0.061993 BFGS: 9770 16:23:13 -1048.493392 0.000067 BFGS: 9771 16:23:13 -1048.494169 0.061993 BFGS: 9772 16:23:13 -1048.493392 0.000067 BFGS: 9773 16:23:13 -1048.493393 0.000067 BFGS: 9774 16:23:13 -1048.493392 0.000067 BFGS: 9775 16:23:13 -1048.493392 0.000067 BFGS: 9776 16:23:13 -1048.493392 0.000067 BFGS: 9777 16:23:13 -1048.493392 0.000067 BFGS: 9778 16:23:13 -1048.493392 0.000067 BFGS: 9779 16:23:13 -1048.493392 0.000067 BFGS: 9780 16:23:13 -1048.493392 0.000067 BFGS: 9781 16:23:13 -1048.493392 0.000067 BFGS: 9782 16:23:13 -1048.493392 0.000067 BFGS: 9783 16:23:13 -1048.493392 0.000067 BFGS: 9784 16:23:13 -1048.494169 0.061993 BFGS: 9785 16:23:13 -1048.493392 0.000067 BFGS: 9786 16:23:13 -1048.493392 0.000067 BFGS: 9787 16:23:13 -1048.494169 0.061993 BFGS: 9788 16:23:13 -1048.493391 0.000067 BFGS: 9789 16:23:14 -1048.493392 0.000067 BFGS: 9790 16:23:14 -1048.494169 0.061993 BFGS: 9791 16:23:14 -1048.493392 0.000067 BFGS: 9792 16:23:14 -1048.493392 0.000067 BFGS: 9793 16:23:14 -1048.493392 0.000067 BFGS: 9794 16:23:14 -1048.493392 0.000067 BFGS: 9795 16:23:14 -1048.493392 0.000067 BFGS: 9796 16:23:14 -1048.493392 0.000067 BFGS: 9797 16:23:14 -1048.493392 0.000067 BFGS: 9798 16:23:14 -1048.493392 0.000067 BFGS: 9799 16:23:14 -1048.493392 0.000067 BFGS: 9800 16:23:14 -1048.493392 0.000067 BFGS: 9801 16:23:14 -1048.494169 0.061993 BFGS: 9802 16:23:14 -1048.493392 0.000067 BFGS: 9803 16:23:14 -1048.493392 0.000067 BFGS: 9804 16:23:14 -1048.493392 0.000067 BFGS: 9805 16:23:14 -1048.493392 0.000067 BFGS: 9806 16:23:14 -1048.493392 0.000067 BFGS: 9807 16:23:14 -1048.493392 0.000067 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0.000067 BFGS: 9832 16:23:15 -1048.493392 0.000067 BFGS: 9833 16:23:15 -1048.493392 0.000067 BFGS: 9834 16:23:15 -1048.493392 0.000067 BFGS: 9835 16:23:15 -1048.493392 0.000067 BFGS: 9836 16:23:15 -1048.493392 0.000067 BFGS: 9837 16:23:15 -1048.493392 0.000067 BFGS: 9838 16:23:15 -1048.493392 0.000067 BFGS: 9839 16:23:15 -1048.493392 0.000067 BFGS: 9840 16:23:15 -1048.493392 0.000067 BFGS: 9841 16:23:15 -1048.493392 0.000067 BFGS: 9842 16:23:15 -1048.493392 0.000067 BFGS: 9843 16:23:15 -1048.494169 0.061993 BFGS: 9844 16:23:15 -1048.493391 0.000067 BFGS: 9845 16:23:15 -1048.493392 0.000067 BFGS: 9846 16:23:15 -1048.493392 0.000067 BFGS: 9847 16:23:15 -1048.493392 0.000067 BFGS: 9848 16:23:15 -1048.493392 0.000067 BFGS: 9849 16:23:15 -1048.493392 0.000067 BFGS: 9850 16:23:15 -1048.494169 0.061993 BFGS: 9851 16:23:15 -1048.493392 0.000067 BFGS: 9852 16:23:15 -1048.494169 0.061993 BFGS: 9853 16:23:15 -1048.493392 0.000067 BFGS: 9854 16:23:15 -1048.493393 0.000067 BFGS: 9855 16:23:15 -1048.494169 0.061993 BFGS: 9856 16:23:15 -1048.493392 0.000067 BFGS: 9857 16:23:15 -1048.494169 0.061993 BFGS: 9858 16:23:15 -1048.493392 0.000067 BFGS: 9859 16:23:15 -1048.493392 0.000067 BFGS: 9860 16:23:15 -1048.493392 0.000067 BFGS: 9861 16:23:15 -1048.493392 0.000067 BFGS: 9862 16:23:15 -1048.493392 0.000067 BFGS: 9863 16:23:15 -1048.493392 0.000067 BFGS: 9864 16:23:15 -1048.493392 0.000067 BFGS: 9865 16:23:15 -1048.493392 0.000067 BFGS: 9866 16:23:15 -1048.493392 0.000067 BFGS: 9867 16:23:15 -1048.493392 0.000067 BFGS: 9868 16:23:15 -1048.494169 0.061993 BFGS: 9869 16:23:15 -1048.493392 0.000067 BFGS: 9870 16:23:15 -1048.493392 0.000067 BFGS: 9871 16:23:15 -1048.493392 0.000067 BFGS: 9872 16:23:15 -1048.493392 0.000067 BFGS: 9873 16:23:15 -1048.493392 0.000067 BFGS: 9874 16:23:15 -1048.493392 0.000067 BFGS: 9875 16:23:16 -1048.494169 0.061993 BFGS: 9876 16:23:16 -1048.494168 0.061993 BFGS: 9877 16:23:16 -1048.493392 0.000067 BFGS: 9878 16:23:16 -1048.493393 0.000067 BFGS: 9879 16:23:16 -1048.493392 0.000067 BFGS: 9880 16:23:16 -1048.493392 0.000067 BFGS: 9881 16:23:16 -1048.493392 0.000067 BFGS: 9882 16:23:16 -1048.494169 0.061993 BFGS: 9883 16:23:16 -1048.493392 0.000067 BFGS: 9884 16:23:16 -1048.494169 0.061993 BFGS: 9885 16:23:16 -1048.493392 0.000067 BFGS: 9886 16:23:16 -1048.493393 0.000067 BFGS: 9887 16:23:16 -1048.493392 0.000067 BFGS: 9888 16:23:16 -1048.493392 0.000067 BFGS: 9889 16:23:16 -1048.493392 0.000067 BFGS: 9890 16:23:16 -1048.494169 0.061993 BFGS: 9891 16:23:16 -1048.493391 0.000067 BFGS: 9892 16:23:16 -1048.493392 0.000067 BFGS: 9893 16:23:16 -1048.493392 0.000067 BFGS: 9894 16:23:16 -1048.493392 0.000067 BFGS: 9895 16:23:16 -1048.493392 0.000067 BFGS: 9896 16:23:16 -1048.493392 0.000067 BFGS: 9897 16:23:16 -1048.493392 0.000067 BFGS: 9898 16:23:16 -1048.494169 0.061993 BFGS: 9899 16:23:16 -1048.493391 0.000067 BFGS: 9900 16:23:16 -1048.493392 0.000067 BFGS: 9901 16:23:16 -1048.494169 0.061993 BFGS: 9902 16:23:16 -1048.493392 0.000067 BFGS: 9903 16:23:16 -1048.493392 0.000067 BFGS: 9904 16:23:16 -1048.493392 0.000067 BFGS: 9905 16:23:16 -1048.493392 0.000067 BFGS: 9906 16:23:16 -1048.494169 0.061993 BFGS: 9907 16:23:16 -1048.493393 0.000067 BFGS: 9908 16:23:16 -1048.493392 0.000067 BFGS: 9909 16:23:16 -1048.493392 0.000067 BFGS: 9910 16:23:16 -1048.494169 0.061993 BFGS: 9911 16:23:16 -1048.493392 0.000067 BFGS: 9912 16:23:16 -1048.493392 0.000067 BFGS: 9913 16:23:16 -1048.494169 0.061993 BFGS: 9914 16:23:16 -1048.494169 0.061993 BFGS: 9915 16:23:16 -1048.493392 0.000067 BFGS: 9916 16:23:16 -1048.493393 0.000067 BFGS: 9917 16:23:16 -1048.494169 0.061993 BFGS: 9918 16:23:16 -1048.493392 0.000067 BFGS: 9919 16:23:17 -1048.494169 0.061993 BFGS: 9920 16:23:17 -1048.493392 0.000067 BFGS: 9921 16:23:17 -1048.493392 0.000067 BFGS: 9922 16:23:17 -1048.493392 0.000067 BFGS: 9923 16:23:17 -1048.494169 0.061993 BFGS: 9924 16:23:17 -1048.493392 0.000067 BFGS: 9925 16:23:17 -1048.494169 0.061993 BFGS: 9926 16:23:17 -1048.494169 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-1048.493392 0.000067 BFGS: 9951 16:23:17 -1048.493392 0.000067 BFGS: 9952 16:23:17 -1048.493392 0.000067 BFGS: 9953 16:23:17 -1048.493392 0.000067 BFGS: 9954 16:23:17 -1048.493392 0.000067 BFGS: 9955 16:23:17 -1048.493392 0.000067 BFGS: 9956 16:23:17 -1048.493392 0.000067 BFGS: 9957 16:23:17 -1048.493392 0.000067 BFGS: 9958 16:23:17 -1048.493392 0.000067 BFGS: 9959 16:23:17 -1048.493392 0.000067 BFGS: 9960 16:23:17 -1048.493392 0.000067 BFGS: 9961 16:23:18 -1048.493392 0.000067 BFGS: 9962 16:23:18 -1048.494169 0.061993 BFGS: 9963 16:23:18 -1048.493392 0.000067 BFGS: 9964 16:23:18 -1048.493392 0.000067 BFGS: 9965 16:23:18 -1048.493392 0.000067 BFGS: 9966 16:23:18 -1048.493392 0.000067 BFGS: 9967 16:23:18 -1048.493392 0.000067 BFGS: 9968 16:23:18 -1048.493392 0.000067 BFGS: 9969 16:23:18 -1048.493392 0.000067 BFGS: 9970 16:23:18 -1048.493392 0.000067 BFGS: 9971 16:23:18 -1048.493392 0.000067 BFGS: 9972 16:23:18 -1048.493392 0.000067 BFGS: 9973 16:23:18 -1048.493392 0.000067 BFGS: 9974 16:23:18 -1048.493392 0.000067 BFGS: 9975 16:23:18 -1048.493392 0.000067 BFGS: 9976 16:23:18 -1048.493392 0.000067 BFGS: 9977 16:23:18 -1048.493392 0.000067 BFGS: 9978 16:23:18 -1048.494169 0.061993 BFGS: 9979 16:23:18 -1048.493392 0.000067 BFGS: 9980 16:23:18 -1048.493392 0.000067 BFGS: 9981 16:23:18 -1048.493392 0.000067 BFGS: 9982 16:23:18 -1048.493392 0.000067 BFGS: 9983 16:23:18 -1048.493392 0.000067 BFGS: 9984 16:23:18 -1048.493392 0.000067 BFGS: 9985 16:23:18 -1048.494169 0.061993 BFGS: 9986 16:23:18 -1048.493392 0.000067 BFGS: 9987 16:23:18 -1048.493392 0.000067 BFGS: 9988 16:23:18 -1048.493392 0.000067 BFGS: 9989 16:23:18 -1048.493392 0.000067 BFGS: 9990 16:23:18 -1048.493392 0.000067 BFGS: 9991 16:23:18 -1048.493392 0.000067 BFGS: 9992 16:23:18 -1048.493392 0.000067 BFGS: 9993 16:23:18 -1048.493392 0.000067 BFGS: 9994 16:23:18 -1048.493392 0.000067 BFGS: 9995 16:23:18 -1048.493392 0.000067 BFGS: 9996 16:23:18 -1048.493392 0.000067 BFGS: 9997 16:23:18 -1048.493392 0.000067 BFGS: 9998 16:23:18 -1048.493392 0.000067 BFGS: 9999 16:23:18 -1048.493392 0.000067 BFGS: 10000 16:23:18 -1048.493392 0.000067 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.633079071213068e-08 eV/Angstrom Maximum stress component: 8.097194149638185e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.17858273 0.17858273 0.17858273] [0.82141727 0.82141727 0.17858273] [0.82141727 0.17858273 0.82141727] [0.17858273 0.82141727 0.82141727] [0.67858273 0.67858273 0.67858273] [0.32141727 0.32141727 0.67858273] [0.32141727 0.67858273 0.32141727] [0.67858273 0.32141727 0.32141727] [0.36075317 0.36075317 0.95441226] [0.63924683 0.63924683 0.95441226] [0.63924683 0.36075317 0.04558774] [0.36075317 0.63924683 0.04558774] [0.95441226 0.36075317 0.36075317] [0.95441226 0.63924683 0.63924683] [0.04558774 0.63924683 0.36075317] [0.04558774 0.36075317 0.63924683] [0.36075317 0.95441226 0.36075317] [0.63924683 0.95441226 0.63924683] [0.36075317 0.04558774 0.63924683] [0.63924683 0.04558774 0.36075317] [0.86075317 0.86075317 0.45441226] [0.13924683 0.13924683 0.45441226] [0.13924683 0.86075317 0.54558774] [0.86075317 0.13924683 0.54558774] [0.45441226 0.86075317 0.86075317] [0.45441226 0.13924683 0.13924683] [0.54558774 0.13924683 0.86075317] [0.54558774 0.86075317 0.13924683] [0.86075317 0.45441226 0.86075317] [0.13924683 0.45441226 0.13924683] [0.86075317 0.54558774 0.13924683] [0.13924683 0.54558774 0.86075317] [0.09181056 0.09181056 0.71799455] [0.90818944 0.90818944 0.71799455] [0.90818944 0.09181056 0.28200545] [0.09181056 0.90818944 0.28200545] [0.71799455 0.09181056 0.09181056] [0.71799455 0.90818944 0.90818944] [0.28200545 0.90818944 0.09181056] [0.28200545 0.09181056 0.90818944] [0.09181056 0.71799455 0.09181056] [0.90818944 0.71799455 0.90818944] [0.09181056 0.28200545 0.90818944] [0.90818944 0.28200545 0.09181056] [0.59181056 0.59181056 0.21799455] [0.40818944 0.40818944 0.21799455] [0.40818944 0.59181056 0.78200545] [0.59181056 0.40818944 0.78200545] [0.21799455 0.59181056 0.59181056] [0.21799455 0.40818944 0.40818944] [0.78200545 0.40818944 0.59181056] [0.78200545 0.59181056 0.40818944] [0.59181056 0.21799455 0.59181056] [0.40818944 0.21799455 0.40818944] [0.59181056 0.78200545 0.40818944] [0.40818944 0.78200545 0.59181056]] cellpar = Cell([[21.498138630708024, 2.754645369466523e-32, 1.5677067787742278e-32], [-1.5661064086940514e-31, 21.498138630708024, 3.007957334924949e-17], [-1.4393732971406934e-32, 3.007957334924934e-17, 21.498138630708024]]) forces = [[ 3.53313356e-31 3.53313356e-31 3.53313356e-31] [ 3.53313356e-31 3.53313356e-31 3.53313356e-31] [ 7.63307907e-08 7.63307907e-08 7.63307907e-08] [-7.63307907e-08 -7.63307907e-08 7.63307907e-08] [-7.63307907e-08 7.63307907e-08 -7.63307907e-08] [ 7.63307907e-08 -7.63307907e-08 -7.63307907e-08] [ 7.63307907e-08 7.63307907e-08 7.63307907e-08] [-7.63307907e-08 -7.63307907e-08 7.63307907e-08] [-7.63307907e-08 7.63307907e-08 -7.63307907e-08] [ 7.63307907e-08 -7.63307907e-08 -7.63307907e-08] [-3.17005269e-08 -3.17005269e-08 -5.13260573e-08] [ 3.17005269e-08 3.17005269e-08 -5.13260573e-08] [ 3.17005269e-08 -3.17005269e-08 5.13260573e-08] [-3.17005269e-08 3.17005269e-08 5.13260573e-08] [-5.13260573e-08 -3.17005269e-08 -3.17005269e-08] [-5.13260573e-08 3.17005269e-08 3.17005269e-08] [ 5.13260573e-08 3.17005269e-08 -3.17005269e-08] [ 5.13260573e-08 -3.17005269e-08 3.17005269e-08] [-3.17005269e-08 -5.13260573e-08 -3.17005269e-08] [ 3.17005269e-08 -5.13260573e-08 3.17005269e-08] [-3.17005269e-08 5.13260573e-08 3.17005269e-08] [ 3.17005269e-08 5.13260573e-08 -3.17005269e-08] [-3.17005269e-08 -3.17005269e-08 -5.13260573e-08] [ 3.17005269e-08 3.17005269e-08 -5.13260573e-08] [ 3.17005269e-08 -3.17005269e-08 5.13260573e-08] [-3.17005269e-08 3.17005269e-08 5.13260573e-08] [-5.13260573e-08 -3.17005269e-08 -3.17005269e-08] [-5.13260573e-08 3.17005269e-08 3.17005269e-08] [ 5.13260573e-08 3.17005269e-08 -3.17005269e-08] [ 5.13260573e-08 -3.17005269e-08 3.17005269e-08] [-3.17005269e-08 -5.13260573e-08 -3.17005269e-08] [ 3.17005269e-08 -5.13260573e-08 3.17005269e-08] [-3.17005269e-08 5.13260573e-08 3.17005269e-08] [ 3.17005269e-08 5.13260573e-08 -3.17005269e-08] [ 1.74835604e-08 1.74835604e-08 3.74216990e-08] [-1.74835604e-08 -1.74835604e-08 3.74216990e-08] [-1.74835604e-08 1.74835604e-08 -3.74216990e-08] [ 1.74835604e-08 -1.74835604e-08 -3.74216990e-08] [ 3.74216990e-08 1.74835604e-08 1.74835604e-08] [ 3.74216990e-08 -1.74835604e-08 -1.74835604e-08] [-3.74216990e-08 -1.74835604e-08 1.74835604e-08] [-3.74216990e-08 1.74835604e-08 -1.74835604e-08] [ 1.74835604e-08 3.74216990e-08 1.74835604e-08] [-1.74835604e-08 3.74216990e-08 -1.74835604e-08] [ 1.74835604e-08 -3.74216990e-08 -1.74835604e-08] [-1.74835604e-08 -3.74216990e-08 1.74835604e-08] [ 1.74835604e-08 1.74835604e-08 3.74216990e-08] [-1.74835604e-08 -1.74835604e-08 3.74216990e-08] [-1.74835604e-08 1.74835604e-08 -3.74216990e-08] [ 1.74835604e-08 -1.74835604e-08 -3.74216990e-08] [ 3.74216990e-08 1.74835604e-08 1.74835604e-08] [ 3.74216990e-08 -1.74835604e-08 -1.74835604e-08] [-3.74216990e-08 -1.74835604e-08 1.74835604e-08] [-3.74216990e-08 1.74835604e-08 -1.74835604e-08] [ 1.74835604e-08 3.74216990e-08 1.74835604e-08] [-1.74835604e-08 3.74216990e-08 -1.74835604e-08] [ 1.74835604e-08 -3.74216990e-08 -1.74835604e-08] [-1.74835604e-08 -3.74216990e-08 1.74835604e-08]] stress = [8.09719415e-07 8.09719415e-07 8.09719415e-07 1.97737283e-24 2.13357900e-34 1.94352134e-52] energy per atom = -18.077472268840914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0