element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:20:21 -1931.895585 29.589562 BFGS: 1 16:20:21 -1932.211559 29.505925 BFGS: 2 16:20:21 -1932.055751 29.425789 BFGS: 3 16:20:21 -1931.697191 29.346938 BFGS: 4 16:20:21 -1931.204414 29.269201 BFGS: 5 16:20:21 -1930.620528 29.192292 BFGS: 6 16:20:21 -1929.955974 29.116399 BFGS: 7 16:20:21 -1929.244552 29.041037 BFGS: 8 16:20:21 -1928.515719 28.965749 BFGS: 9 16:20:21 -1927.755020 28.891019 BFGS: 10 16:20:22 -1926.992247 29.918199 BFGS: 11 16:20:22 -1926.220084 28.741916 BFGS: 12 16:20:22 -1925.583715 28.666577 BFGS: 13 16:20:23 -1924.923328 28.591628 BFGS: 14 16:20:23 -1924.249750 28.516993 BFGS: 15 16:20:24 -1923.560104 29.527156 BFGS: 16 16:20:24 -1922.828678 28.369086 BFGS: 17 16:20:24 -1922.238551 28.294285 BFGS: 18 16:20:25 -1921.642604 28.219744 BFGS: 19 16:20:25 -1921.049516 28.145395 BFGS: 20 16:20:25 -1920.465952 28.071180 BFGS: 21 16:20:26 -1919.896482 27.997061 BFGS: 22 16:20:26 -1919.336197 27.923190 BFGS: 23 16:20:26 -1918.800951 27.849198 BFGS: 24 16:20:26 -1918.282032 27.775266 BFGS: 25 16:20:27 -1917.743933 27.702140 BFGS: 26 16:20:28 -1917.234602 27.628732 BFGS: 27 16:20:28 -1916.752790 27.555047 BFGS: 28 16:20:29 -1916.281722 27.481457 BFGS: 29 16:20:29 -1915.706718 27.410470 BFGS: 30 16:20:29 -1915.260512 28.370792 BFGS: 31 16:20:30 -1914.726733 28.295117 BFGS: 32 16:20:30 -1914.204788 27.192232 BFGS: 33 16:20:30 -1913.828550 27.118728 BFGS: 34 16:20:31 -1913.437636 27.045756 BFGS: 35 16:20:31 -1913.065162 26.972590 BFGS: 36 16:20:31 -1912.686884 26.899773 BFGS: 37 16:20:31 -1912.325155 27.838346 BFGS: 38 16:20:32 -1911.799353 26.756574 BFGS: 39 16:20:32 -1911.478077 27.688859 BFGS: 40 16:20:32 -1911.032462 26.612384 BFGS: 41 16:20:32 -1910.731794 26.539681 BFGS: 42 16:20:32 -1910.427397 26.467199 BFGS: 43 16:20:33 -1910.120618 26.394931 BFGS: 44 16:20:33 -1909.819163 27.312651 BFGS: 45 16:20:33 -1909.418427 26.251852 BFGS: 46 16:20:33 -1909.119576 26.180289 BFGS: 47 16:20:34 -1908.833798 26.108590 BFGS: 48 16:20:34 -1908.529270 26.037465 BFGS: 49 16:20:34 -1908.238135 26.941166 BFGS: 50 16:20:35 -1907.871161 26.867924 BFGS: 51 16:20:35 -1907.487749 25.826265 BFGS: 52 16:20:35 -1907.228768 25.755279 BFGS: 53 16:20:35 -1906.966447 25.684517 BFGS: 54 16:20:36 -1906.708928 26.574154 BFGS: 55 16:20:36 -1906.363741 25.544378 BFGS: 56 16:20:36 -1906.112108 26.428788 BFGS: 57 16:20:37 -1905.777272 26.356882 BFGS: 58 16:20:37 -1905.455113 25.336082 BFGS: 59 16:20:37 -1905.233292 25.266089 BFGS: 60 16:20:37 -1905.013372 26.139433 BFGS: 61 16:20:37 -1904.673213 25.128251 BFGS: 62 16:20:38 -1904.446123 25.059083 BFGS: 63 16:20:38 -1904.230477 24.989803 BFGS: 64 16:20:38 -1904.009946 24.920766 BFGS: 65 16:20:38 -1903.786548 24.851951 BFGS: 66 16:20:38 -1903.544149 24.783709 BFGS: 67 16:20:38 -1903.316385 24.715326 BFGS: 68 16:20:39 -1903.087207 24.647150 BFGS: 69 16:20:39 -1902.865415 25.497523 BFGS: 70 16:20:39 -1902.574381 24.511943 BFGS: 71 16:20:40 -1902.370332 24.444093 BFGS: 72 16:20:40 -1902.171093 25.286825 BFGS: 73 16:20:40 -1901.901120 24.309596 BFGS: 74 16:20:40 -1901.698595 24.242488 BFGS: 75 16:20:41 -1901.491930 24.175609 BFGS: 76 16:20:41 -1901.298999 24.108596 BFGS: 77 16:20:41 -1901.103919 24.041792 BFGS: 78 16:20:41 -1900.907276 23.975193 BFGS: 79 16:20:41 -1900.717593 24.800920 BFGS: 80 16:20:42 -1900.440100 23.843577 BFGS: 81 16:20:42 -1900.265013 23.777322 BFGS: 82 16:20:42 -1900.087249 23.711276 BFGS: 83 16:20:42 -1899.907695 23.645433 BFGS: 84 16:20:42 -1899.723238 22.345222 BFGS: 85 16:20:42 -1899.635161 23.513431 BFGS: 86 16:20:42 -1899.439698 22.217281 BFGS: 87 16:20:42 -1899.319507 22.153665 BFGS: 88 16:20:42 -1899.222886 22.089600 BFGS: 89 16:20:43 -1899.118019 22.025797 BFGS: 90 16:20:43 -1899.005602 21.962250 BFGS: 91 16:20:43 -1898.886892 21.898942 BFGS: 92 16:20:43 -1898.746230 21.836229 BFGS: 93 16:20:43 -1898.617751 21.773374 BFGS: 94 16:20:43 -1898.485451 21.710733 BFGS: 95 16:20:43 -1898.349415 21.648305 BFGS: 96 16:20:43 -1898.194178 21.586438 BFGS: 97 16:20:44 -1898.052863 21.524410 BFGS: 98 16:20:44 -1897.912705 22.673672 BFGS: 99 16:20:44 -1897.717368 21.401394 BFGS: 100 16:20:44 -1897.603119 22.547440 BFGS: 101 16:20:44 -1897.427518 21.278637 BFGS: 102 16:20:44 -1897.327080 21.217090 BFGS: 103 16:20:44 -1897.207984 22.358921 BFGS: 104 16:20:44 -1897.042861 21.095508 BFGS: 105 16:20:44 -1896.950795 21.034394 BFGS: 106 16:20:44 -1896.852814 20.973505 BFGS: 107 16:20:45 -1896.749581 20.912834 BFGS: 108 16:20:45 -1896.641772 20.852370 BFGS: 109 16:20:45 -1896.529877 20.792110 BFGS: 110 16:20:45 -1896.413989 20.732051 BFGS: 111 16:20:45 -1896.278545 20.672540 BFGS: 112 16:20:45 -1896.139914 20.613218 BFGS: 113 16:20:45 -1896.015486 20.553726 BFGS: 114 16:20:45 -1895.871819 20.494772 BFGS: 115 16:20:45 -1895.725935 20.435997 BFGS: 116 16:20:45 -1895.573687 21.558948 BFGS: 117 16:20:45 -1895.402982 21.498886 BFGS: 118 16:20:45 -1895.229813 20.260848 BFGS: 119 16:20:45 -1895.120289 20.202173 BFGS: 120 16:20:45 -1895.010435 21.318561 BFGS: 121 16:20:45 -1894.841559 20.085943 BFGS: 122 16:20:45 -1894.725731 20.028014 BFGS: 123 16:20:45 -1894.612896 19.970111 BFGS: 124 16:20:45 -1894.487208 19.912578 BFGS: 125 16:20:45 -1894.373961 19.854881 BFGS: 126 16:20:45 -1894.257036 19.797371 BFGS: 127 16:20:46 -1894.135843 19.740050 BFGS: 128 16:20:46 -1893.994479 19.683264 BFGS: 129 16:20:46 -1893.866941 19.626301 BFGS: 130 16:20:46 -1893.727659 19.569692 BFGS: 131 16:20:46 -1893.580741 20.670454 BFGS: 132 16:20:46 -1893.373770 19.457989 BFGS: 133 16:20:46 -1893.254886 19.401558 BFGS: 134 16:20:46 -1893.131285 19.345318 BFGS: 135 16:20:46 -1893.009444 20.651771 BFGS: 136 16:20:46 -1892.833255 19.233708 BFGS: 137 16:20:46 -1892.704691 19.178174 BFGS: 138 16:20:46 -1892.586503 19.122491 BFGS: 139 16:20:46 -1892.454599 19.067173 BFGS: 140 16:20:46 -1892.325568 19.011872 BFGS: 141 16:20:46 -1892.191711 18.956755 BFGS: 142 16:20:46 -1892.053262 18.901821 BFGS: 143 16:20:46 -1891.909744 18.847073 BFGS: 144 16:20:46 -1891.761771 18.792506 BFGS: 145 16:20:46 -1891.615009 20.068055 BFGS: 146 16:20:46 -1891.420320 18.684162 BFGS: 147 16:20:46 -1891.280826 18.629969 BFGS: 148 16:20:46 -1891.135741 18.575963 BFGS: 149 16:20:46 -1890.984865 18.522146 BFGS: 150 16:20:46 -1890.811555 18.468864 BFGS: 151 16:20:47 -1890.649749 18.415415 BFGS: 152 16:20:47 -1890.488275 19.669960 BFGS: 153 16:20:47 -1890.280004 18.309294 BFGS: 154 16:20:47 -1890.121650 18.256253 BFGS: 155 16:20:47 -1889.923965 18.204090 BFGS: 156 16:20:47 -1889.752901 18.151429 BFGS: 157 16:20:47 -1889.575937 18.098951 BFGS: 158 16:20:47 -1889.392972 18.046657 BFGS: 159 16:20:47 -1889.203900 17.994551 BFGS: 160 16:20:47 -1889.015161 19.225787 BFGS: 161 16:20:47 -1888.781636 17.891073 BFGS: 162 16:20:47 -1888.592822 17.839391 BFGS: 163 16:20:48 -1888.396982 17.787899 BFGS: 164 16:20:48 -1888.200163 19.007717 BFGS: 165 16:20:48 -1887.958130 17.685665 BFGS: 166 16:20:48 -1887.757599 17.634632 BFGS: 167 16:20:48 -1887.541297 17.583961 BFGS: 168 16:20:48 -1887.326116 17.533308 BFGS: 169 16:20:48 -1887.103514 17.482847 BFGS: 170 16:20:48 -1886.874072 17.432571 BFGS: 171 16:20:48 -1886.637445 17.382485 BFGS: 172 16:20:48 -1886.393906 17.332585 BFGS: 173 16:20:48 -1886.127189 17.283207 BFGS: 174 16:20:49 -1885.853475 17.234016 BFGS: 175 16:20:49 -1885.589820 17.184667 BFGS: 176 16:20:49 -1885.303305 17.135835 BFGS: 177 16:20:49 -1885.009520 17.087192 BFGS: 178 16:20:49 -1884.726086 17.038388 BFGS: 179 16:20:49 -1884.435907 16.989767 BFGS: 180 16:20:49 -1884.139118 16.941327 BFGS: 181 16:20:49 -1883.841372 18.114766 BFGS: 182 16:20:50 -1883.507551 16.845092 BFGS: 183 16:20:50 -1883.211552 18.013184 BFGS: 184 16:20:50 -1882.876860 16.749403 BFGS: 185 16:20:50 -1882.572237 16.701707 BFGS: 186 16:20:50 -1882.259047 16.654204 BFGS: 187 16:20:50 -1881.920946 16.607229 BFGS: 188 16:20:50 -1881.591407 16.560104 BFGS: 189 16:20:51 -1881.236980 16.513506 BFGS: 190 16:20:51 -1880.891164 16.466759 BFGS: 191 16:20:51 -1880.537703 16.420195 BFGS: 192 16:20:51 -1880.175540 16.373825 BFGS: 193 16:20:51 -1879.806076 16.327635 BFGS: 194 16:20:51 -1879.412049 16.281967 BFGS: 195 16:20:51 -1879.026734 16.236149 BFGS: 196 16:20:51 -1878.640012 17.371016 BFGS: 197 16:20:52 -1878.226237 17.322955 BFGS: 198 16:20:52 -1877.806135 17.275078 BFGS: 199 16:20:52 -1877.372637 16.054855 BFGS: 200 16:20:52 -1876.961922 16.009876 BFGS: 201 16:20:52 -1876.525705 15.965422 BFGS: 202 16:20:52 -1876.098018 15.920817 BFGS: 203 16:20:52 -1875.661520 15.876402 BFGS: 204 16:20:53 -1875.222871 16.991596 BFGS: 205 16:20:53 -1874.753235 15.788160 BFGS: 206 16:20:53 -1874.302704 15.744236 BFGS: 207 16:20:53 -1873.843295 15.700500 BFGS: 208 16:20:53 -1873.375005 15.656951 BFGS: 209 16:20:53 -1872.898011 15.613590 BFGS: 210 16:20:53 -1872.417924 16.714437 BFGS: 211 16:20:53 -1871.914468 16.668933 BFGS: 212 16:20:54 -1871.397503 15.484662 BFGS: 213 16:20:54 -1870.901746 16.578425 BFGS: 214 16:20:54 -1870.376010 15.399522 BFGS: 215 16:20:54 -1869.848197 15.357506 BFGS: 216 16:20:54 -1869.327327 15.315348 BFGS: 217 16:20:54 -1868.802888 16.399811 BFGS: 218 16:20:54 -1868.232608 15.231941 BFGS: 219 16:20:55 -1867.697567 16.311771 BFGS: 220 16:20:55 -1867.132295 15.148871 BFGS: 221 16:20:55 -1866.578709 15.107575 BFGS: 222 16:20:55 -1865.999219 15.066790 BFGS: 223 16:20:55 -1865.426444 15.025867 BFGS: 224 16:20:55 -1864.834597 16.094675 BFGS: 225 16:20:55 -1864.213346 14.945223 BFGS: 226 16:20:56 -1863.609614 16.009498 BFGS: 227 16:20:56 -1862.992063 14.864920 BFGS: 228 16:20:56 -1862.391312 15.924428 BFGS: 229 16:20:56 -1861.767201 15.882170 BFGS: 230 16:20:56 -1861.127586 14.745274 BFGS: 231 16:20:56 -1860.503842 15.798195 BFGS: 232 16:20:57 -1859.857292 15.756481 BFGS: 233 16:20:57 -1859.195346 14.627187 BFGS: 234 16:20:57 -1858.547975 15.673595 BFGS: 235 16:20:57 -1857.872603 14.549315 BFGS: 236 16:20:57 -1857.187729 14.510954 BFGS: 237 16:20:58 -1856.516480 15.550893 BFGS: 238 16:20:58 -1855.818234 14.434105 BFGS: 239 16:20:58 -1855.125970 14.395935 BFGS: 240 16:20:58 -1854.431432 15.429494 BFGS: 241 16:20:58 -1853.710407 14.320101 BFGS: 242 16:20:58 -1852.995164 14.282435 BFGS: 243 16:20:59 -1852.276654 15.309690 BFGS: 244 16:20:59 -1851.533728 14.207608 BFGS: 245 16:20:59 -1850.801368 15.230688 BFGS: 246 16:20:59 -1850.010901 14.134085 BFGS: 247 16:20:59 -1849.257822 14.097256 BFGS: 248 16:21:00 -1848.502955 15.114087 BFGS: 249 16:21:00 -1847.723031 14.024077 BFGS: 250 16:21:00 -1846.947487 13.987737 BFGS: 251 16:21:00 -1846.163372 13.951565 BFGS: 252 16:21:00 -1845.371161 13.915555 BFGS: 253 16:21:01 -1844.577719 14.922203 BFGS: 254 16:21:01 -1843.760902 13.843996 BFGS: 255 16:21:01 -1842.947521 13.808464 BFGS: 256 16:21:01 -1842.126814 13.773089 BFGS: 257 16:21:01 -1841.281528 13.738193 BFGS: 258 16:21:01 -1840.445804 13.703133 BFGS: 259 16:21:01 -1839.586289 13.668546 BFGS: 260 16:21:01 -1838.736294 13.633795 BFGS: 261 16:21:02 -1837.879445 13.599194 BFGS: 262 16:21:02 -1837.015332 13.564748 BFGS: 263 16:21:02 -1836.144767 13.530451 BFGS: 264 16:21:02 -1835.274201 14.515227 BFGS: 265 16:21:02 -1834.388828 14.479112 BFGS: 266 16:21:02 -1833.491258 13.428410 BFGS: 267 16:21:02 -1832.602586 14.407382 BFGS: 268 16:21:03 -1831.692889 13.361143 BFGS: 269 16:21:03 -1830.785855 13.327746 BFGS: 270 16:21:03 -1829.872664 13.294495 BFGS: 271 16:21:03 -1828.952918 13.261391 BFGS: 272 16:21:03 -1828.033254 14.230817 BFGS: 273 16:21:03 -1827.077385 13.195907 BFGS: 274 16:21:03 -1826.140243 13.163239 BFGS: 275 16:21:04 -1825.197068 13.130713 BFGS: 276 16:21:04 -1824.248435 13.098325 BFGS: 277 16:21:04 -1823.293730 13.066078 BFGS: 278 16:21:04 -1822.333505 13.033969 BFGS: 279 16:21:04 -1821.367806 13.001997 BFGS: 280 16:21:04 -1820.396654 12.970161 BFGS: 281 16:21:04 -1819.419960 12.938462 BFGS: 282 16:21:05 -1818.438249 12.906896 BFGS: 283 16:21:05 -1817.451194 12.875463 BFGS: 284 16:21:05 -1816.458972 12.844163 BFGS: 285 16:21:05 -1815.445046 12.813311 BFGS: 286 16:21:05 -1814.442957 12.782273 BFGS: 287 16:21:05 -1813.435688 12.751367 BFGS: 288 16:21:05 -1812.423589 12.720592 BFGS: 289 16:21:05 -1811.407115 12.689943 BFGS: 290 16:21:06 -1810.385294 12.659428 BFGS: 291 16:21:06 -1809.342615 12.629349 BFGS: 292 16:21:06 -1808.312008 12.599085 BFGS: 293 16:21:06 -1807.276195 12.568953 BFGS: 294 16:21:06 -1806.236326 12.538944 BFGS: 295 16:21:06 -1805.175820 12.509368 BFGS: 296 16:21:06 -1804.126753 12.479610 BFGS: 297 16:21:07 -1803.073641 12.449975 BFGS: 298 16:21:07 -1802.016379 12.420463 BFGS: 299 16:21:07 -1800.954720 12.391074 BFGS: 300 16:21:07 -1799.872397 12.362116 BFGS: 301 16:21:07 -1798.802534 12.332969 BFGS: 302 16:21:07 -1797.728342 12.303946 BFGS: 303 16:21:07 -1796.650111 12.275042 BFGS: 304 16:21:07 -1795.551731 12.246564 BFGS: 305 16:21:08 -1794.457315 12.218052 BFGS: 306 16:21:08 -1793.350856 12.189812 BFGS: 307 16:21:08 -1792.257364 12.161377 BFGS: 308 16:21:08 -1791.159855 12.133061 BFGS: 309 16:21:08 -1790.058481 12.104863 BFGS: 310 16:21:08 -1788.937309 12.077084 BFGS: 311 16:21:08 -1787.828543 12.049116 BFGS: 312 16:21:08 -1786.716363 12.021260 BFGS: 313 16:21:09 -1785.600662 11.993519 BFGS: 314 16:21:09 -1784.481257 11.965890 BFGS: 315 16:21:09 -1783.358324 11.938375 BFGS: 316 16:21:09 -1782.215984 11.911272 BFGS: 317 16:21:09 -1781.086305 11.883977 BFGS: 318 16:21:09 -1779.953314 11.856793 BFGS: 319 16:21:09 -1778.817121 11.829718 BFGS: 320 16:21:09 -1777.677570 11.802751 BFGS: 321 16:21:09 -1776.535016 11.775891 BFGS: 322 16:21:09 -1775.389318 11.749139 BFGS: 323 16:21:09 -1774.240139 11.722495 BFGS: 324 16:21:09 -1773.088323 11.695955 BFGS: 325 16:21:09 -1771.933423 11.669520 BFGS: 326 16:21:09 -1770.775330 11.643191 BFGS: 327 16:21:10 -1769.614404 11.616966 BFGS: 328 16:21:10 -1768.450593 11.590843 BFGS: 329 16:21:10 -1767.283940 11.564823 BFGS: 330 16:21:10 -1766.114661 11.538902 BFGS: 331 16:21:10 -1764.942571 11.513083 BFGS: 332 16:21:10 -1763.767570 11.487367 BFGS: 333 16:21:10 -1762.590334 11.461746 BFGS: 334 16:21:10 -1761.393745 11.436527 BFGS: 335 16:21:10 -1760.210847 11.411106 BFGS: 336 16:21:10 -1759.025750 11.385781 BFGS: 337 16:21:10 -1757.838184 11.360552 BFGS: 338 16:21:10 -1756.648046 11.335420 BFGS: 339 16:21:10 -1755.455451 11.310384 BFGS: 340 16:21:10 -1754.260612 11.285442 BFGS: 341 16:21:10 -1753.047110 11.260891 BFGS: 342 16:21:10 -1751.847560 11.236135 BFGS: 343 16:21:10 -1750.645799 11.211474 BFGS: 344 16:21:10 -1749.441975 11.186904 BFGS: 345 16:21:10 -1748.235936 11.162424 BFGS: 346 16:21:10 -1747.027902 11.138035 BFGS: 347 16:21:10 -1745.817864 11.113736 BFGS: 348 16:21:10 -1744.605653 11.089526 BFGS: 349 16:21:10 -1743.391320 11.065406 BFGS: 350 16:21:10 -1742.158872 11.041669 BFGS: 351 16:21:10 -1740.941215 11.017719 BFGS: 352 16:21:10 -1739.704866 10.994156 BFGS: 353 16:21:11 -1738.483349 10.970380 BFGS: 354 16:21:11 -1737.260036 10.946690 BFGS: 355 16:21:11 -1736.034945 10.923086 BFGS: 356 16:21:11 -1734.808050 10.899566 BFGS: 357 16:21:11 -1733.579647 10.876129 BFGS: 358 16:21:11 -1732.349446 10.852775 BFGS: 359 16:21:11 -1731.117805 10.829503 BFGS: 360 16:21:11 -1729.884490 10.806314 BFGS: 361 16:21:11 -1728.633316 10.783497 BFGS: 362 16:21:11 -1727.364455 10.761054 BFGS: 363 16:21:11 -1726.118390 10.738253 BFGS: 364 16:21:11 -1724.879404 10.715381 BFGS: 365 16:21:11 -1723.638952 10.692589 BFGS: 366 16:21:11 -1722.364475 10.670459 BFGS: 367 16:21:11 -1721.121429 10.647821 BFGS: 368 16:21:11 -1719.877039 10.625260 BFGS: 369 16:21:11 -1718.631584 10.602775 BFGS: 370 16:21:11 -1717.384851 10.580366 BFGS: 371 16:21:11 -1716.136798 10.558033 BFGS: 372 16:21:11 -1714.887886 10.535772 BFGS: 373 16:21:11 -1713.637426 10.513590 BFGS: 374 16:21:12 -1712.369652 10.491771 BFGS: 375 16:21:12 -1711.117240 10.469731 BFGS: 376 16:21:12 -1709.864068 10.447764 BFGS: 377 16:21:12 -1708.593297 10.426160 BFGS: 378 16:21:12 -1707.337959 10.404339 BFGS: 379 16:21:12 -1706.081543 10.382590 BFGS: 380 16:21:12 -1704.807993 10.361199 BFGS: 381 16:21:12 -1703.549939 10.339589 BFGS: 382 16:21:12 -1702.291181 10.318048 BFGS: 383 16:21:13 -1701.031428 10.296577 BFGS: 384 16:21:13 -1699.754390 10.275463 BFGS: 385 16:21:13 -1698.493539 10.254124 BFGS: 386 16:21:13 -1697.231468 10.232857 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0.000000 BFGS: 9881 16:29:13 -946.731477 0.000000 BFGS: 9882 16:29:13 -946.731477 0.000000 BFGS: 9883 16:29:13 -946.731477 0.000000 BFGS: 9884 16:29:13 -946.731477 0.000000 BFGS: 9885 16:29:13 -946.731477 0.000000 BFGS: 9886 16:29:13 -946.731477 0.000000 BFGS: 9887 16:29:13 -946.731477 0.000000 BFGS: 9888 16:29:14 -946.731477 0.000000 BFGS: 9889 16:29:14 -946.731477 0.000000 BFGS: 9890 16:29:14 -946.731477 0.000000 BFGS: 9891 16:29:14 -946.731477 0.000000 BFGS: 9892 16:29:14 -946.731477 0.000000 BFGS: 9893 16:29:14 -946.731477 0.000000 BFGS: 9894 16:29:14 -946.731477 0.000000 BFGS: 9895 16:29:14 -946.731477 0.000000 BFGS: 9896 16:29:14 -946.731477 0.000000 BFGS: 9897 16:29:14 -946.731477 0.000000 BFGS: 9898 16:29:14 -946.731477 0.000000 BFGS: 9899 16:29:14 -946.731477 0.000000 BFGS: 9900 16:29:14 -946.731477 0.000000 BFGS: 9901 16:29:14 -946.731477 0.000000 BFGS: 9902 16:29:14 -946.731477 0.000000 BFGS: 9903 16:29:14 -946.731477 0.000000 BFGS: 9904 16:29:14 -946.731477 0.000000 BFGS: 9905 16:29:14 -946.731477 0.000000 BFGS: 9906 16:29:14 -946.731477 0.000000 BFGS: 9907 16:29:14 -946.731477 0.000000 BFGS: 9908 16:29:14 -946.731477 0.000000 BFGS: 9909 16:29:14 -946.731477 0.000000 BFGS: 9910 16:29:14 -946.731477 0.000000 BFGS: 9911 16:29:14 -946.731477 0.000000 BFGS: 9912 16:29:14 -946.731477 0.000000 BFGS: 9913 16:29:14 -946.731477 0.000000 BFGS: 9914 16:29:14 -946.731477 0.000000 BFGS: 9915 16:29:14 -946.731477 0.000000 BFGS: 9916 16:29:14 -946.731477 0.000000 BFGS: 9917 16:29:14 -946.731477 0.000000 BFGS: 9918 16:29:14 -946.731477 0.000000 BFGS: 9919 16:29:15 -946.731477 0.000000 BFGS: 9920 16:29:15 -946.731477 0.000000 BFGS: 9921 16:29:15 -946.731477 0.000000 BFGS: 9922 16:29:15 -946.731477 0.000000 BFGS: 9923 16:29:15 -946.731477 0.000000 BFGS: 9924 16:29:15 -946.731477 0.000000 BFGS: 9925 16:29:15 -946.731477 0.000000 BFGS: 9926 16:29:15 -946.731477 0.000000 BFGS: 9927 16:29:15 -946.731477 0.000000 BFGS: 9928 16:29:15 -946.731477 0.000000 BFGS: 9929 16:29:15 -946.731477 0.000000 BFGS: 9930 16:29:15 -946.731477 0.000000 BFGS: 9931 16:29:15 -946.731477 0.000000 BFGS: 9932 16:29:15 -946.731477 0.000000 BFGS: 9933 16:29:15 -946.731477 0.000000 BFGS: 9934 16:29:15 -946.731477 0.000000 BFGS: 9935 16:29:15 -946.731477 0.000000 BFGS: 9936 16:29:15 -946.731477 0.000000 BFGS: 9937 16:29:15 -946.731477 0.000000 BFGS: 9938 16:29:15 -946.731477 0.000000 BFGS: 9939 16:29:15 -946.731477 0.000000 BFGS: 9940 16:29:15 -946.731477 0.000000 BFGS: 9941 16:29:15 -946.731477 0.000000 BFGS: 9942 16:29:15 -946.731477 0.000000 BFGS: 9943 16:29:15 -946.731477 0.000000 BFGS: 9944 16:29:15 -946.731477 0.000000 BFGS: 9945 16:29:15 -946.731477 0.000000 BFGS: 9946 16:29:15 -946.731477 0.000000 BFGS: 9947 16:29:15 -946.731477 0.000000 BFGS: 9948 16:29:15 -946.731477 0.000000 BFGS: 9949 16:29:15 -946.731477 0.000000 BFGS: 9950 16:29:16 -946.731477 0.000000 BFGS: 9951 16:29:16 -946.731477 0.000000 BFGS: 9952 16:29:16 -946.731477 0.000000 BFGS: 9953 16:29:16 -946.731477 0.000000 BFGS: 9954 16:29:16 -946.731477 0.000000 BFGS: 9955 16:29:16 -946.731477 0.000000 BFGS: 9956 16:29:16 -946.731477 0.000000 BFGS: 9957 16:29:16 -946.731477 0.000000 BFGS: 9958 16:29:16 -946.731477 0.000000 BFGS: 9959 16:29:16 -946.731477 0.000000 BFGS: 9960 16:29:16 -946.731477 0.000000 BFGS: 9961 16:29:16 -946.731477 0.000000 BFGS: 9962 16:29:16 -946.731477 0.000000 BFGS: 9963 16:29:16 -946.731477 0.000000 BFGS: 9964 16:29:16 -946.731477 0.000000 BFGS: 9965 16:29:16 -946.731477 0.000000 BFGS: 9966 16:29:16 -946.731477 0.000000 BFGS: 9967 16:29:16 -946.731477 0.000000 BFGS: 9968 16:29:16 -946.731477 0.000000 BFGS: 9969 16:29:16 -946.731477 0.000000 BFGS: 9970 16:29:16 -946.731477 0.000000 BFGS: 9971 16:29:16 -946.731477 0.000000 BFGS: 9972 16:29:16 -946.731477 0.000000 BFGS: 9973 16:29:16 -946.731477 0.000000 BFGS: 9974 16:29:16 -946.731477 0.000000 BFGS: 9975 16:29:16 -946.731477 0.000000 BFGS: 9976 16:29:16 -946.731477 0.000000 BFGS: 9977 16:29:16 -946.731477 0.000000 BFGS: 9978 16:29:16 -946.731477 0.000000 BFGS: 9979 16:29:16 -946.731477 0.000000 BFGS: 9980 16:29:16 -946.731477 0.000000 BFGS: 9981 16:29:17 -946.731477 0.000000 BFGS: 9982 16:29:17 -946.731477 0.000000 BFGS: 9983 16:29:17 -946.731477 0.000000 BFGS: 9984 16:29:17 -946.731477 0.000000 BFGS: 9985 16:29:17 -946.731477 0.000000 BFGS: 9986 16:29:17 -946.731477 0.000000 BFGS: 9987 16:29:17 -946.731477 0.000000 BFGS: 9988 16:29:17 -946.731477 0.000000 BFGS: 9989 16:29:17 -946.731477 0.000000 BFGS: 9990 16:29:17 -946.731477 0.000000 BFGS: 9991 16:29:17 -946.731477 0.000000 BFGS: 9992 16:29:17 -946.731477 0.000000 BFGS: 9993 16:29:17 -946.731477 0.000000 BFGS: 9994 16:29:17 -946.731477 0.000000 BFGS: 9995 16:29:17 -946.731477 0.000000 BFGS: 9996 16:29:17 -946.731477 0.000000 BFGS: 9997 16:29:17 -946.731477 0.000000 BFGS: 9998 16:29:17 -946.731477 0.000000 BFGS: 9999 16:29:17 -946.731477 0.000000 BFGS: 10000 16:29:17 -946.731477 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.276304452718321e-08 eV/Angstrom Maximum stress component: 8.836594292079597e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.25924495e-01 1.25924495e-01 5.00000000e-01] [8.74075505e-01 8.74075505e-01 5.00000000e-01] [8.74075505e-01 1.25924495e-01 5.00000000e-01] [1.25924495e-01 8.74075505e-01 5.00000000e-01] [5.00000000e-01 1.25924495e-01 1.25924495e-01] [5.00000000e-01 8.74075505e-01 8.74075505e-01] [5.00000000e-01 8.74075505e-01 1.25924495e-01] [5.00000000e-01 1.25924495e-01 8.74075505e-01] [1.25924495e-01 5.00000000e-01 1.25924495e-01] [8.74075505e-01 5.00000000e-01 8.74075505e-01] [1.25924495e-01 5.00000000e-01 8.74075505e-01] [8.74075505e-01 5.00000000e-01 1.25924495e-01] [6.25924495e-01 6.25924495e-01 3.49653639e-12] [3.74075505e-01 3.74075505e-01 3.49653639e-12] [3.74075505e-01 6.25924495e-01 1.00000000e+00] [6.25924495e-01 3.74075505e-01 1.00000000e+00] [3.49675844e-12 6.25924495e-01 6.25924495e-01] [3.49675844e-12 3.74075505e-01 3.74075505e-01] [1.00000000e+00 3.74075505e-01 6.25924495e-01] [1.00000000e+00 6.25924495e-01 3.74075505e-01] [6.25924495e-01 3.49675844e-12 6.25924495e-01] [3.74075505e-01 3.49675844e-12 3.74075505e-01] [6.25924495e-01 1.00000000e+00 3.74075505e-01] [3.74075505e-01 1.00000000e+00 6.25924495e-01] [2.83077044e-01 1.00000000e+00 8.52412442e-01] [7.16922956e-01 4.80876610e-12 8.52412442e-01] [7.16922956e-01 1.00000000e+00 1.47587558e-01] [2.83077044e-01 4.80883381e-12 1.47587558e-01] [8.52412442e-01 2.83077044e-01 1.00000000e+00] [8.52412442e-01 7.16922956e-01 4.80882577e-12] [1.47587558e-01 7.16922956e-01 1.00000000e+00] [1.47587558e-01 2.83077044e-01 4.80883056e-12] [1.00000000e+00 8.52412442e-01 2.83077044e-01] [4.80883023e-12 8.52412442e-01 7.16922956e-01] [1.00000000e+00 1.47587558e-01 7.16922956e-01] [4.80888056e-12 1.47587558e-01 2.83077044e-01] [1.00000000e+00 2.83077044e-01 8.52412442e-01] [4.80885833e-12 7.16922956e-01 8.52412442e-01] [1.00000000e+00 7.16922956e-01 1.47587558e-01] [4.80878913e-12 2.83077044e-01 1.47587558e-01] [2.83077044e-01 8.52412442e-01 1.00000000e+00] [7.16922956e-01 8.52412442e-01 4.80887820e-12] [7.16922956e-01 1.47587558e-01 1.00000000e+00] [2.83077044e-01 1.47587558e-01 4.80883474e-12] [8.52412442e-01 1.00000000e+00 2.83077044e-01] [8.52412442e-01 4.80882539e-12 7.16922956e-01] [1.47587558e-01 1.00000000e+00 7.16922956e-01] [1.47587558e-01 4.80875294e-12 2.83077044e-01] [7.83077044e-01 5.00000000e-01 3.52412442e-01] [2.16922956e-01 5.00000000e-01 3.52412442e-01] [2.16922956e-01 5.00000000e-01 6.47587558e-01] [7.83077044e-01 5.00000000e-01 6.47587558e-01] [3.52412442e-01 7.83077044e-01 5.00000000e-01] [3.52412442e-01 2.16922956e-01 5.00000000e-01] [6.47587558e-01 2.16922956e-01 5.00000000e-01] [6.47587558e-01 7.83077044e-01 5.00000000e-01] [5.00000000e-01 3.52412442e-01 7.83077044e-01] [5.00000000e-01 3.52412442e-01 2.16922956e-01] [5.00000000e-01 6.47587558e-01 2.16922956e-01] [5.00000000e-01 6.47587558e-01 7.83077044e-01] [5.00000000e-01 7.83077044e-01 3.52412442e-01] [5.00000000e-01 2.16922956e-01 3.52412442e-01] [5.00000000e-01 2.16922956e-01 6.47587558e-01] [5.00000000e-01 7.83077044e-01 6.47587558e-01] [7.83077044e-01 3.52412442e-01 5.00000000e-01] [2.16922956e-01 3.52412442e-01 5.00000000e-01] [2.16922956e-01 6.47587558e-01 5.00000000e-01] [7.83077044e-01 6.47587558e-01 5.00000000e-01] [3.52412442e-01 5.00000000e-01 7.83077044e-01] [3.52412442e-01 5.00000000e-01 2.16922956e-01] [6.47587558e-01 5.00000000e-01 2.16922956e-01] [6.47587558e-01 5.00000000e-01 7.83077044e-01]] cellpar = Cell([[27.6932185132906, 9.752207826956153e-32, -2.004889600882968e-31], [-3.106748581953896e-31, 27.6932185132906, 9.282292809654671e-18], [1.9977332764547154e-31, 9.282292809655053e-18, 27.6932185132906]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.52523705e-11 1.52523705e-11 1.52523705e-11] [-1.52523705e-11 -1.52523705e-11 1.52523705e-11] [-1.52523705e-11 1.52523705e-11 -1.52523705e-11] [ 1.52523705e-11 -1.52523705e-11 -1.52523705e-11] [ 1.52523705e-11 1.52523705e-11 1.52523705e-11] [-1.52523705e-11 -1.52523705e-11 1.52523705e-11] [-1.52523705e-11 1.52523705e-11 -1.52523705e-11] [ 1.52523705e-11 -1.52523705e-11 -1.52523705e-11] [ 2.27630445e-08 2.27630445e-08 6.48797480e-12] [-2.27630445e-08 -2.27630445e-08 6.48797480e-12] [-2.27630445e-08 2.27630445e-08 -6.48797480e-12] [ 2.27630445e-08 -2.27630445e-08 -6.48797480e-12] [ 6.48797480e-12 2.27630445e-08 2.27630445e-08] [ 6.48797480e-12 -2.27630445e-08 -2.27630445e-08] [-6.48797480e-12 -2.27630445e-08 2.27630445e-08] [-6.48797480e-12 2.27630445e-08 -2.27630445e-08] [ 2.27630445e-08 6.48797480e-12 2.27630445e-08] [-2.27630445e-08 6.48797480e-12 -2.27630445e-08] [ 2.27630445e-08 -6.48797480e-12 -2.27630445e-08] [-2.27630445e-08 -6.48797480e-12 2.27630445e-08] [ 2.27630445e-08 2.27630445e-08 6.48797480e-12] [-2.27630445e-08 -2.27630445e-08 6.48797480e-12] [-2.27630445e-08 2.27630445e-08 -6.48797480e-12] [ 2.27630445e-08 -2.27630445e-08 -6.48797480e-12] [ 6.48797480e-12 2.27630445e-08 2.27630445e-08] [ 6.48797480e-12 -2.27630445e-08 -2.27630445e-08] [-6.48797480e-12 -2.27630445e-08 2.27630445e-08] [-6.48797480e-12 2.27630445e-08 -2.27630445e-08] [ 2.27630445e-08 6.48797480e-12 2.27630445e-08] [-2.27630445e-08 6.48797480e-12 -2.27630445e-08] [ 2.27630445e-08 -6.48797480e-12 -2.27630445e-08] [-2.27630445e-08 -6.48797480e-12 2.27630445e-08] [ 6.57941611e-09 6.73117463e-11 -1.62468356e-08] [-6.57941611e-09 -6.73117463e-11 -1.62468356e-08] [-6.57941611e-09 6.73117463e-11 1.62468356e-08] [ 6.57941611e-09 -6.73117463e-11 1.62468356e-08] [-1.62468356e-08 6.57941611e-09 6.73117463e-11] [-1.62468356e-08 -6.57941611e-09 -6.73117463e-11] [ 1.62468356e-08 -6.57941611e-09 6.73117463e-11] [ 1.62468356e-08 6.57941611e-09 -6.73117463e-11] [ 6.73117463e-11 -1.62468356e-08 6.57941611e-09] [-6.73117463e-11 -1.62468356e-08 -6.57941611e-09] [ 6.73117463e-11 1.62468356e-08 -6.57941611e-09] [-6.73117463e-11 1.62468356e-08 6.57941611e-09] [ 6.73117463e-11 6.57941611e-09 -1.62468356e-08] [-6.73117463e-11 -6.57941611e-09 -1.62468356e-08] [ 6.73117463e-11 -6.57941611e-09 1.62468356e-08] [-6.73117463e-11 6.57941611e-09 1.62468356e-08] [ 6.57941611e-09 -1.62468356e-08 6.73117463e-11] [-6.57941611e-09 -1.62468356e-08 -6.73117463e-11] [-6.57941611e-09 1.62468356e-08 6.73117463e-11] [ 6.57941611e-09 1.62468356e-08 -6.73117463e-11] [-1.62468356e-08 6.73117463e-11 6.57941611e-09] [-1.62468356e-08 -6.73117463e-11 -6.57941611e-09] [ 1.62468356e-08 6.73117463e-11 -6.57941611e-09] [ 1.62468356e-08 -6.73117463e-11 6.57941611e-09] [ 6.57941611e-09 6.73117463e-11 -1.62468356e-08] [-6.57941611e-09 -6.73117463e-11 -1.62468356e-08] [-6.57941611e-09 6.73117463e-11 1.62468356e-08] [ 6.57941611e-09 -6.73117463e-11 1.62468356e-08] [-1.62468356e-08 6.57941611e-09 6.73117463e-11] [-1.62468356e-08 -6.57941611e-09 -6.73117463e-11] [ 1.62468356e-08 -6.57941611e-09 6.73117463e-11] [ 1.62468356e-08 6.57941611e-09 -6.73117463e-11] [ 6.73117463e-11 -1.62468356e-08 6.57941611e-09] [-6.73117463e-11 -1.62468356e-08 -6.57941611e-09] [ 6.73117463e-11 1.62468356e-08 -6.57941611e-09] [-6.73117463e-11 1.62468356e-08 6.57941611e-09] [ 6.73117463e-11 6.57941611e-09 -1.62468356e-08] [-6.73117463e-11 -6.57941611e-09 -1.62468356e-08] [ 6.73117463e-11 -6.57941611e-09 1.62468356e-08] [-6.73117463e-11 6.57941611e-09 1.62468356e-08] [ 6.57941611e-09 -1.62468356e-08 6.73117463e-11] [-6.57941611e-09 -1.62468356e-08 -6.73117463e-11] [-6.57941611e-09 1.62468356e-08 6.73117463e-11] [ 6.57941611e-09 1.62468356e-08 -6.73117463e-11] [-1.62468356e-08 6.73117463e-11 6.57941611e-09] [-1.62468356e-08 -6.73117463e-11 -6.57941611e-09] [ 1.62468356e-08 6.73117463e-11 -6.57941611e-09] [ 1.62468356e-08 -6.73117463e-11 6.57941611e-09]] stress = [8.83659429e-11 8.83659429e-11 8.83659429e-11 1.68957229e-28 4.01803396e-36 7.98430378e-54] energy per atom = -11.545505821505808 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI82_217_acgh, while relaxed is A_cI82_229_achj. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.