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 16:30:25 -1931.895585 29.589562 BFGS: 1 16:30:25 -1932.211559 29.505925 BFGS: 2 16:30:25 -1932.055751 29.425789 BFGS: 3 16:30:25 -1931.697191 29.346938 BFGS: 4 16:30:25 -1931.204414 29.269201 BFGS: 5 16:30:25 -1930.620528 29.192292 BFGS: 6 16:30:26 -1929.955974 29.116399 BFGS: 7 16:30:26 -1929.244552 29.041037 BFGS: 8 16:30:26 -1928.515719 28.965749 BFGS: 9 16:30:27 -1927.755020 28.891019 BFGS: 10 16:30:27 -1926.992247 29.918199 BFGS: 11 16:30:28 -1926.224640 29.840149 BFGS: 12 16:30:29 -1925.441343 29.762448 BFGS: 13 16:30:29 -1924.650572 29.685032 BFGS: 14 16:30:30 -1923.853092 28.520180 BFGS: 15 16:30:30 -1923.189456 28.445918 BFGS: 16 16:30:31 -1922.538618 28.371530 BFGS: 17 16:30:31 -1921.896595 29.374585 BFGS: 18 16:30:31 -1921.186705 28.223701 BFGS: 19 16:30:31 -1920.628448 28.149081 BFGS: 20 16:30:32 -1920.071842 28.074660 BFGS: 21 16:30:32 -1919.524079 28.000379 BFGS: 22 16:30:32 -1918.981340 27.926378 BFGS: 23 16:30:33 -1918.462499 27.852264 BFGS: 24 16:30:33 -1917.959596 27.778214 BFGS: 25 16:30:34 -1917.437263 27.704974 BFGS: 26 16:30:34 -1916.943554 27.631446 BFGS: 27 16:30:34 -1916.482727 28.601228 BFGS: 28 16:30:35 -1915.928393 28.525116 BFGS: 29 16:30:35 -1915.274971 27.414490 BFGS: 30 16:30:35 -1914.889128 27.340530 BFGS: 31 16:30:35 -1914.506336 27.266727 BFGS: 32 16:30:35 -1914.132945 28.220339 BFGS: 33 16:30:35 -1913.647168 27.120530 BFGS: 34 16:30:35 -1913.295665 28.068131 BFGS: 35 16:30:35 -1912.832522 26.974999 BFGS: 36 16:30:35 -1912.518661 26.901488 BFGS: 37 16:30:36 -1912.202057 26.828187 BFGS: 38 16:30:36 -1911.817589 26.756535 BFGS: 39 16:30:36 -1911.499045 26.683623 BFGS: 40 16:30:36 -1911.163585 26.611266 BFGS: 41 16:30:36 -1910.844917 26.538736 BFGS: 42 16:30:36 -1910.527419 26.466386 BFGS: 43 16:30:36 -1910.211199 26.394218 BFGS: 44 16:30:36 -1909.903524 27.312009 BFGS: 45 16:30:36 -1909.499324 26.251248 BFGS: 46 16:30:36 -1909.206037 27.163456 BFGS: 47 16:30:36 -1908.827679 26.108876 BFGS: 48 16:30:37 -1908.550351 26.037506 BFGS: 49 16:30:37 -1908.286705 25.965995 BFGS: 50 16:30:37 -1908.012841 25.894876 BFGS: 51 16:30:37 -1907.729927 25.824138 BFGS: 52 16:30:37 -1907.462469 25.753249 BFGS: 53 16:30:37 -1907.194946 25.682557 BFGS: 54 16:30:37 -1906.935247 26.572235 BFGS: 55 16:30:37 -1906.589310 25.542479 BFGS: 56 16:30:38 -1906.332979 25.472463 BFGS: 57 16:30:38 -1906.082701 26.354211 BFGS: 58 16:30:38 -1905.760895 25.333428 BFGS: 59 16:30:38 -1905.541479 25.263440 BFGS: 60 16:30:38 -1905.319506 25.193670 BFGS: 61 16:30:38 -1905.062997 25.124821 BFGS: 62 16:30:38 -1904.838339 25.055467 BFGS: 63 16:30:38 -1904.596616 24.986669 BFGS: 64 16:30:38 -1904.370875 24.917715 BFGS: 65 16:30:38 -1904.152930 25.778157 BFGS: 66 16:30:38 -1903.842942 24.781361 BFGS: 67 16:30:38 -1903.643088 24.712737 BFGS: 68 16:30:39 -1903.441901 24.644316 BFGS: 69 16:30:39 -1903.239871 24.576100 BFGS: 70 16:30:39 -1903.037160 24.508081 BFGS: 71 16:30:39 -1902.833866 24.440258 BFGS: 72 16:30:39 -1902.631088 24.372624 BFGS: 73 16:30:39 -1902.428478 24.305180 BFGS: 74 16:30:39 -1902.218233 25.143346 BFGS: 75 16:30:39 -1901.948741 25.074520 BFGS: 76 16:30:39 -1901.693141 24.105642 BFGS: 77 16:30:39 -1901.531856 24.935891 BFGS: 78 16:30:39 -1901.298496 23.972361 BFGS: 79 16:30:39 -1901.156636 24.797661 BFGS: 80 16:30:39 -1900.915377 23.840000 BFGS: 81 16:30:39 -1900.788311 24.660424 BFGS: 82 16:30:39 -1900.584705 23.707592 BFGS: 83 16:30:39 -1900.461724 23.641247 BFGS: 84 16:30:39 -1900.330700 22.340566 BFGS: 85 16:30:39 -1900.299501 22.275366 BFGS: 86 16:30:40 -1900.238286 22.210845 BFGS: 87 16:30:40 -1900.153525 23.376453 BFGS: 88 16:30:40 -1900.008437 23.311269 BFGS: 89 16:30:40 -1899.859541 22.020131 BFGS: 90 16:30:40 -1899.804432 21.956091 BFGS: 91 16:30:40 -1899.740263 21.892320 BFGS: 92 16:30:40 -1899.652223 21.829160 BFGS: 93 16:30:40 -1899.574337 21.765881 BFGS: 94 16:30:40 -1899.491062 21.702832 BFGS: 95 16:30:40 -1899.386094 21.640372 BFGS: 96 16:30:40 -1899.293319 21.577769 BFGS: 97 16:30:40 -1899.200535 22.728129 BFGS: 98 16:30:40 -1899.039483 21.453755 BFGS: 99 16:30:40 -1898.966302 22.600967 BFGS: 100 16:30:40 -1898.821121 21.330112 BFGS: 101 16:30:40 -1898.758439 21.268109 BFGS: 102 16:30:40 -1898.676483 22.411147 BFGS: 103 16:30:40 -1898.540098 21.145707 BFGS: 104 16:30:40 -1898.487115 22.285314 BFGS: 105 16:30:40 -1898.364060 22.222929 BFGS: 106 16:30:40 -1898.238002 20.962845 BFGS: 107 16:30:40 -1898.190151 20.901731 BFGS: 108 16:30:40 -1898.135876 20.840847 BFGS: 109 16:30:41 -1898.076014 20.780180 BFGS: 110 16:30:41 -1898.010857 20.719729 BFGS: 111 16:30:41 -1897.911270 21.849802 BFGS: 112 16:30:41 -1897.782576 20.600626 BFGS: 113 16:30:41 -1897.726955 20.540585 BFGS: 114 16:30:41 -1897.633016 20.481463 BFGS: 115 16:30:41 -1897.554996 21.605200 BFGS: 116 16:30:41 -1897.423212 20.363385 BFGS: 117 16:30:41 -1897.373770 21.483718 BFGS: 118 16:30:41 -1897.264022 21.423347 BFGS: 119 16:30:41 -1897.149502 20.186639 BFGS: 120 16:30:41 -1897.107414 21.302509 BFGS: 121 16:30:41 -1896.992076 20.069487 BFGS: 122 16:30:41 -1896.935854 20.011109 BFGS: 123 16:30:41 -1896.881184 19.952770 BFGS: 124 16:30:41 -1896.829215 19.894458 BFGS: 125 16:30:41 -1896.754922 19.836703 BFGS: 126 16:30:41 -1896.696357 20.943897 BFGS: 127 16:30:41 -1896.562138 19.721818 BFGS: 128 16:30:41 -1896.508825 19.664136 BFGS: 129 16:30:41 -1896.449613 19.606656 BFGS: 130 16:30:41 -1896.364261 20.708526 BFGS: 131 16:30:41 -1896.249765 20.650206 BFGS: 132 16:30:41 -1896.113412 19.436975 BFGS: 133 16:30:41 -1896.037928 19.380446 BFGS: 134 16:30:41 -1895.972702 19.323769 BFGS: 135 16:30:41 -1895.901697 19.267288 BFGS: 136 16:30:41 -1895.825146 19.211002 BFGS: 137 16:30:41 -1895.732729 20.511145 BFGS: 138 16:30:42 -1895.594714 19.099710 BFGS: 139 16:30:42 -1895.525501 19.043810 BFGS: 140 16:30:42 -1895.450066 18.988108 BFGS: 141 16:30:42 -1895.367953 18.932604 BFGS: 142 16:30:42 -1895.280037 18.877296 BFGS: 143 16:30:42 -1895.177561 18.822354 BFGS: 144 16:30:42 -1895.077806 18.767426 BFGS: 145 16:30:42 -1894.972119 18.712689 BFGS: 146 16:30:42 -1894.861424 18.658136 BFGS: 147 16:30:42 -1894.744865 18.603771 BFGS: 148 16:30:42 -1894.612468 19.870309 BFGS: 149 16:30:42 -1894.442400 18.496211 BFGS: 150 16:30:42 -1894.332243 18.442227 BFGS: 151 16:30:42 -1894.215198 18.388440 BFGS: 152 16:30:42 -1894.091278 18.334846 BFGS: 153 16:30:42 -1893.944020 18.281791 BFGS: 154 16:30:42 -1893.807205 18.228578 BFGS: 155 16:30:42 -1893.669723 19.474039 BFGS: 156 16:30:42 -1893.463248 18.123309 BFGS: 157 16:30:42 -1893.333127 19.362828 BFGS: 158 16:30:42 -1893.147217 18.018177 BFGS: 159 16:30:42 -1893.013382 17.965655 BFGS: 160 16:30:42 -1892.870741 17.913337 BFGS: 161 16:30:42 -1892.719444 17.861222 BFGS: 162 16:30:42 -1892.560223 17.809304 BFGS: 163 16:30:42 -1892.393032 17.757583 BFGS: 164 16:30:42 -1892.217832 17.706060 BFGS: 165 16:30:42 -1892.034893 17.654733 BFGS: 166 16:30:42 -1891.849633 18.868767 BFGS: 167 16:30:42 -1891.607981 17.553020 BFGS: 168 16:30:42 -1891.419196 17.502153 BFGS: 169 16:30:42 -1891.221674 17.451487 BFGS: 170 16:30:42 -1891.015071 17.401023 BFGS: 171 16:30:42 -1890.800046 17.350757 BFGS: 172 16:30:42 -1890.560310 17.301025 BFGS: 173 16:30:43 -1890.318350 18.496072 BFGS: 174 16:30:43 -1890.046734 17.201964 BFGS: 175 16:30:43 -1889.798057 17.152710 BFGS: 176 16:30:43 -1889.557026 17.103313 BFGS: 177 16:30:43 -1889.296472 18.287494 BFGS: 178 16:30:43 -1889.005710 17.005609 BFGS: 179 16:30:43 -1888.751601 16.956719 BFGS: 180 16:30:43 -1888.494185 18.132545 BFGS: 181 16:30:43 -1888.189603 16.859687 BFGS: 182 16:30:43 -1887.925667 18.030204 BFGS: 183 16:30:43 -1887.614210 16.763297 BFGS: 184 16:30:43 -1887.335005 16.715268 BFGS: 185 16:30:43 -1887.051058 17.877961 BFGS: 186 16:30:43 -1886.687592 16.620634 BFGS: 187 16:30:43 -1886.387966 16.573149 BFGS: 188 16:30:43 -1886.076836 16.525879 BFGS: 189 16:30:43 -1885.755149 16.478813 BFGS: 190 16:30:43 -1885.422454 16.431956 BFGS: 191 16:30:43 -1885.079557 16.385302 BFGS: 192 16:30:43 -1884.725958 16.338853 BFGS: 193 16:30:43 -1884.345630 16.292941 BFGS: 194 16:30:43 -1883.971829 16.246894 BFGS: 195 16:30:43 -1883.587895 16.201049 BFGS: 196 16:30:43 -1883.193978 16.155404 BFGS: 197 16:30:43 -1882.773599 16.110291 BFGS: 198 16:30:43 -1882.360101 16.065041 BFGS: 199 16:30:43 -1881.936904 16.019989 BFGS: 200 16:30:43 -1881.504002 15.975133 BFGS: 201 16:30:43 -1881.067921 17.097723 BFGS: 202 16:30:43 -1880.598286 15.886035 BFGS: 203 16:30:43 -1880.149182 15.841686 BFGS: 204 16:30:43 -1879.696264 16.956960 BFGS: 205 16:30:43 -1879.208531 15.753622 BFGS: 206 16:30:43 -1878.739666 15.709809 BFGS: 207 16:30:43 -1878.259833 15.666198 BFGS: 208 16:30:44 -1877.769185 15.622792 BFGS: 209 16:30:44 -1877.274128 16.726148 BFGS: 210 16:30:44 -1876.746880 15.536591 BFGS: 211 16:30:44 -1876.234756 15.493724 BFGS: 212 16:30:44 -1875.711905 15.451056 BFGS: 213 16:30:44 -1875.178304 15.408588 BFGS: 214 16:30:44 -1874.634155 15.366318 BFGS: 215 16:30:44 -1874.085421 16.455672 BFGS: 216 16:30:44 -1873.512793 16.411306 BFGS: 217 16:30:44 -1872.925719 15.240682 BFGS: 218 16:30:44 -1872.339501 16.323427 BFGS: 219 16:30:44 -1871.739405 15.158131 BFGS: 220 16:30:44 -1871.150548 15.116939 BFGS: 221 16:30:44 -1870.534313 15.076273 BFGS: 222 16:30:44 -1869.929727 16.149596 BFGS: 223 16:30:44 -1869.279690 14.995188 BFGS: 224 16:30:44 -1868.639041 14.955062 BFGS: 225 16:30:44 -1868.004132 14.914804 BFGS: 226 16:30:44 -1867.365231 15.979141 BFGS: 227 16:30:44 -1866.697310 14.834851 BFGS: 228 16:30:44 -1866.027634 15.895057 BFGS: 229 16:30:44 -1865.345343 14.755923 BFGS: 230 16:30:44 -1864.676578 15.811412 BFGS: 231 16:30:44 -1863.969243 15.770170 BFGS: 232 16:30:44 -1863.261345 14.638718 BFGS: 233 16:30:44 -1862.560210 14.599907 BFGS: 234 16:30:44 -1861.848977 14.561278 BFGS: 235 16:30:44 -1861.127704 14.522831 BFGS: 236 16:30:44 -1860.397018 14.484562 BFGS: 237 16:30:44 -1859.639749 14.446799 BFGS: 238 16:30:44 -1858.889907 14.408887 BFGS: 239 16:30:44 -1858.131246 14.371148 BFGS: 240 16:30:44 -1857.370115 15.405135 BFGS: 241 16:30:44 -1856.584461 14.296166 BFGS: 242 16:30:45 -1855.803295 14.258935 BFGS: 243 16:30:45 -1855.013719 14.221876 BFGS: 244 16:30:45 -1854.198406 14.185315 BFGS: 245 16:30:45 -1853.374962 14.148919 BFGS: 246 16:30:45 -1852.559549 14.112372 BFGS: 247 16:30:45 -1851.736516 14.075989 BFGS: 248 16:30:45 -1850.904689 14.039776 BFGS: 249 16:30:45 -1850.065236 14.003727 BFGS: 250 16:30:45 -1849.218338 13.967838 BFGS: 251 16:30:45 -1848.370037 14.978979 BFGS: 252 16:30:45 -1847.500068 13.896518 BFGS: 253 16:30:45 -1846.616943 13.861433 BFGS: 254 16:30:45 -1845.742668 13.826188 BFGS: 255 16:30:45 -1844.844448 13.791422 BFGS: 256 16:30:45 -1843.955471 13.756498 BFGS: 257 16:30:45 -1843.059516 13.721729 BFGS: 258 16:30:45 -1842.163199 14.718749 BFGS: 259 16:30:45 -1841.244971 13.652634 BFGS: 260 16:30:45 -1840.336842 14.645698 BFGS: 261 16:30:45 -1839.412808 14.609414 BFGS: 262 16:30:45 -1838.476019 13.550169 BFGS: 263 16:30:45 -1837.542055 13.516346 BFGS: 264 16:30:45 -1836.600944 13.482677 BFGS: 265 16:30:45 -1835.653640 13.449152 BFGS: 266 16:30:45 -1834.699590 13.415777 BFGS: 267 16:30:45 -1833.745587 14.395208 BFGS: 268 16:30:45 -1832.770794 13.349445 BFGS: 269 16:30:45 -1831.782110 13.316835 BFGS: 270 16:30:45 -1830.810402 14.290495 BFGS: 271 16:30:45 -1829.817725 13.251396 BFGS: 272 16:30:45 -1828.827848 13.218914 BFGS: 273 16:30:45 -1827.832390 13.186570 BFGS: 274 16:30:45 -1826.830957 13.154367 BFGS: 275 16:30:45 -1825.823993 13.122300 BFGS: 276 16:30:45 -1824.811393 13.090372 BFGS: 277 16:30:46 -1823.793554 13.058579 BFGS: 278 16:30:46 -1822.770171 13.026923 BFGS: 279 16:30:46 -1821.741764 12.995398 BFGS: 280 16:30:46 -1820.708234 12.964007 BFGS: 281 16:30:46 -1819.669446 12.932751 BFGS: 282 16:30:46 -1818.609270 12.901940 BFGS: 283 16:30:46 -1817.561043 12.870942 BFGS: 284 16:30:46 -1816.507900 12.840075 BFGS: 285 16:30:46 -1815.449995 12.809339 BFGS: 286 16:30:46 -1814.387221 12.778734 BFGS: 287 16:30:46 -1813.319833 12.748257 BFGS: 288 16:30:46 -1812.248440 12.717904 BFGS: 289 16:30:46 -1811.171925 12.687684 BFGS: 290 16:30:46 -1810.074934 12.657896 BFGS: 291 16:30:46 -1808.990452 12.627921 BFGS: 292 16:30:46 -1807.901152 12.598074 BFGS: 293 16:30:46 -1806.807630 12.568352 BFGS: 294 16:30:46 -1805.694053 12.539060 BFGS: 295 16:30:46 -1804.592332 12.509585 BFGS: 296 16:30:46 -1803.486716 12.480230 BFGS: 297 16:30:46 -1802.377482 12.450994 BFGS: 298 16:30:46 -1801.263744 12.421883 BFGS: 299 16:30:46 -1800.138293 12.393042 BFGS: 300 16:30:46 -1799.017275 12.364167 BFGS: 301 16:30:46 -1797.859626 12.336026 BFGS: 302 16:30:46 -1796.731222 12.307383 BFGS: 303 16:30:46 -1795.582931 12.279165 BFGS: 304 16:30:46 -1794.447274 12.250757 BFGS: 305 16:30:46 -1793.308016 12.222465 BFGS: 306 16:30:46 -1792.165512 12.194286 BFGS: 307 16:30:46 -1791.019544 12.166222 BFGS: 308 16:30:46 -1789.853754 12.138577 BFGS: 309 16:30:46 -1788.701153 12.110739 BFGS: 310 16:30:46 -1787.545246 12.083013 BFGS: 311 16:30:47 -1786.386058 12.055397 BFGS: 312 16:30:47 -1785.223766 12.027893 BFGS: 313 16:30:47 -1784.058400 12.000496 BFGS: 314 16:30:47 -1782.889846 11.973210 BFGS: 315 16:30:47 -1781.701928 11.946336 BFGS: 316 16:30:47 -1780.527402 11.919265 BFGS: 317 16:30:47 -1779.350250 11.892299 BFGS: 318 16:30:47 -1778.170023 11.865440 BFGS: 319 16:30:47 -1776.986938 11.838687 BFGS: 320 16:30:47 -1775.801135 11.812038 BFGS: 321 16:30:47 -1774.612722 11.785492 BFGS: 322 16:30:47 -1773.421715 11.759049 BFGS: 323 16:30:47 -1772.227888 11.732710 BFGS: 324 16:30:47 -1771.031483 11.706472 BFGS: 325 16:30:47 -1769.832565 11.680335 BFGS: 326 16:30:48 -1768.631245 11.654297 BFGS: 327 16:30:48 -1767.427635 11.628357 BFGS: 328 16:30:48 -1766.221550 11.602518 BFGS: 329 16:30:48 -1765.013127 11.576775 BFGS: 330 16:30:48 -1763.802282 11.551132 BFGS: 331 16:30:48 -1762.589466 11.525581 BFGS: 332 16:30:48 -1761.374414 11.500130 BFGS: 333 16:30:48 -1760.156945 11.474773 BFGS: 334 16:30:48 -1758.937483 11.449511 BFGS: 335 16:30:48 -1757.716075 11.424340 BFGS: 336 16:30:48 -1756.492521 11.399265 BFGS: 337 16:30:49 -1755.250756 11.374579 BFGS: 338 16:30:49 -1754.023376 11.349686 BFGS: 339 16:30:49 -1752.794095 11.324884 BFGS: 340 16:30:49 -1751.562993 11.300173 BFGS: 341 16:30:49 -1750.330019 11.275550 BFGS: 342 16:30:49 -1749.095523 11.251015 BFGS: 343 16:30:49 -1747.858966 11.226571 BFGS: 344 16:30:49 -1746.604617 11.202510 BFGS: 345 16:30:49 -1745.365067 11.178236 BFGS: 346 16:30:49 -1744.123827 11.154049 BFGS: 347 16:30:49 -1742.881281 11.129947 BFGS: 348 16:30:49 -1741.637069 11.105931 BFGS: 349 16:30:49 -1740.391245 11.082000 BFGS: 350 16:30:50 -1739.144177 11.058151 BFGS: 351 16:30:50 -1737.879057 11.034683 BFGS: 352 16:30:50 -1736.629041 11.011001 BFGS: 353 16:30:50 -1735.377906 10.987399 BFGS: 354 16:30:50 -1734.125218 10.963881 BFGS: 355 16:30:50 -1732.871735 10.940439 BFGS: 356 16:30:50 -1731.616537 10.917081 BFGS: 357 16:30:50 -1730.343894 10.894096 BFGS: 358 16:30:50 -1729.086576 10.870894 BFGS: 359 16:30:50 -1727.795146 10.848360 BFGS: 360 16:30:50 -1726.535783 10.825314 BFGS: 361 16:30:50 -1725.275297 10.802345 BFGS: 362 16:30:50 -1723.997499 10.779744 BFGS: 363 16:30:50 -1722.693902 10.757661 BFGS: 364 16:30:50 -1721.430563 10.734916 BFGS: 365 16:30:50 -1720.166438 10.712247 BFGS: 366 16:30:50 -1718.901138 10.689653 BFGS: 367 16:30:51 -1717.635322 10.667131 BFGS: 368 16:30:51 -1716.368369 10.644684 BFGS: 369 16:30:51 -1715.100882 10.622308 BFGS: 370 16:30:51 -1713.816049 10.600297 BFGS: 371 16:30:51 -1712.547122 10.578063 BFGS: 372 16:30:51 -1711.277393 10.555902 BFGS: 373 16:30:51 -1710.006793 10.533812 BFGS: 374 16:30:51 -1708.735686 10.511793 BFGS: 375 16:30:51 -1707.463902 10.489843 BFGS: 376 16:30:51 -1706.175353 10.468251 BFGS: 377 16:30:52 -1704.902510 10.446439 BFGS: 378 16:30:52 -1703.596460 10.425272 BFGS: 379 16:30:52 -1702.322773 10.403595 BFGS: 380 16:30:52 -1701.048554 10.381984 BFGS: 381 16:30:52 -1699.773949 10.360440 BFGS: 382 16:30:52 -1698.498792 10.338962 BFGS: 383 16:30:52 -1697.223095 10.317553 BFGS: 384 16:30:52 -1695.947188 10.296207 BFGS: 385 16:30:52 -1694.670863 10.274927 BFGS: 386 16:30:52 -1693.394169 10.253711 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-960.586066 0.039904 BFGS: 1996 16:31:47 -960.313529 0.039090 BFGS: 1997 16:31:47 -960.041151 0.038277 BFGS: 1998 16:31:47 -959.768957 0.037466 BFGS: 1999 16:31:47 -959.496933 0.036656 BFGS: 2000 16:31:47 -959.225011 0.035848 BFGS: 2001 16:31:47 -958.953268 0.035042 BFGS: 2002 16:31:47 -958.681739 0.034236 BFGS: 2003 16:31:47 -958.410295 0.033433 BFGS: 2004 16:31:47 -958.139027 0.032631 BFGS: 2005 16:31:47 -957.867949 0.031830 BFGS: 2006 16:31:48 -957.597011 0.031031 BFGS: 2007 16:31:48 -957.326210 0.030234 BFGS: 2008 16:31:48 -957.055582 0.029438 BFGS: 2009 16:31:48 -956.785127 0.028644 BFGS: 2010 16:31:48 -956.514801 0.027851 BFGS: 2011 16:31:48 -956.244631 0.027059 BFGS: 2012 16:31:48 -955.974653 0.026269 BFGS: 2013 16:31:48 -955.704802 0.025481 BFGS: 2014 16:31:48 -955.435115 0.024694 BFGS: 2015 16:31:48 -955.165585 0.023909 BFGS: 2016 16:31:48 -954.896200 0.023125 BFGS: 2017 16:31:48 -954.626999 0.022342 BFGS: 2018 16:31:48 -954.357922 0.021562 BFGS: 2019 16:31:48 -954.074055 0.020890 BFGS: 2020 16:31:48 -953.805327 0.020112 BFGS: 2021 16:31:48 -953.536749 0.019335 BFGS: 2022 16:31:48 -953.268323 0.018560 BFGS: 2023 16:31:48 -953.000046 0.017787 BFGS: 2024 16:31:48 -952.731963 0.017015 BFGS: 2025 16:31:48 -952.463998 0.016244 BFGS: 2026 16:31:48 -952.196186 0.015475 BFGS: 2027 16:31:48 -951.928545 0.014707 BFGS: 2028 16:31:48 -951.661072 0.013941 BFGS: 2029 16:31:48 -951.393712 0.013176 BFGS: 2030 16:31:48 -951.126526 0.012413 BFGS: 2031 16:31:48 -950.859542 0.011651 BFGS: 2032 16:31:48 -950.592637 0.010891 BFGS: 2033 16:31:48 -950.325904 0.010132 BFGS: 2034 16:31:48 -950.059360 0.009374 BFGS: 2035 16:31:48 -949.792960 0.008618 BFGS: 2036 16:31:48 -949.526681 0.007863 BFGS: 2037 16:31:48 -949.260569 0.007110 BFGS: 2038 16:31:48 -948.994673 0.006358 BFGS: 2039 16:31:48 -948.728824 0.005608 BFGS: 2040 16:31:49 -948.463180 0.004859 BFGS: 2041 16:31:49 -948.197721 0.004111 BFGS: 2042 16:31:49 -947.932369 0.003365 BFGS: 2043 16:31:49 -947.667163 0.002621 BFGS: 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0.000000 BFGS: 9904 16:35:33 -946.731477 0.000000 BFGS: 9905 16:35:33 -946.731477 0.000000 BFGS: 9906 16:35:33 -946.731477 0.000000 BFGS: 9907 16:35:33 -946.731477 0.000000 BFGS: 9908 16:35:33 -946.731477 0.000000 BFGS: 9909 16:35:33 -946.731477 0.000000 BFGS: 9910 16:35:33 -946.731477 0.000000 BFGS: 9911 16:35:33 -946.731477 0.000000 BFGS: 9912 16:35:33 -946.731477 0.000000 BFGS: 9913 16:35:33 -946.731477 0.000000 BFGS: 9914 16:35:33 -946.731477 0.000000 BFGS: 9915 16:35:33 -946.731477 0.000000 BFGS: 9916 16:35:33 -946.731477 0.000000 BFGS: 9917 16:35:33 -946.731477 0.000000 BFGS: 9918 16:35:33 -946.731477 0.000000 BFGS: 9919 16:35:33 -946.731477 0.000000 BFGS: 9920 16:35:33 -946.731477 0.000000 BFGS: 9921 16:35:34 -946.731477 0.000000 BFGS: 9922 16:35:34 -946.731477 0.000000 BFGS: 9923 16:35:34 -946.731477 0.000000 BFGS: 9924 16:35:34 -946.731477 0.000000 BFGS: 9925 16:35:34 -946.731477 0.000000 BFGS: 9926 16:35:34 -946.731477 0.000000 BFGS: 9927 16:35:34 -946.731477 0.000000 BFGS: 9928 16:35:34 -946.731477 0.000000 BFGS: 9929 16:35:34 -946.731477 0.000000 BFGS: 9930 16:35:34 -946.731477 0.000000 BFGS: 9931 16:35:34 -946.731477 0.000000 BFGS: 9932 16:35:34 -946.731477 0.000000 BFGS: 9933 16:35:34 -946.731477 0.000000 BFGS: 9934 16:35:34 -946.731477 0.000000 BFGS: 9935 16:35:34 -946.731477 0.000000 BFGS: 9936 16:35:34 -946.731477 0.000000 BFGS: 9937 16:35:34 -946.731477 0.000000 BFGS: 9938 16:35:34 -946.731477 0.000000 BFGS: 9939 16:35:34 -946.731477 0.000000 BFGS: 9940 16:35:34 -946.731477 0.000000 BFGS: 9941 16:35:34 -946.731477 0.000000 BFGS: 9942 16:35:34 -946.731477 0.000000 BFGS: 9943 16:35:34 -946.731477 0.000000 BFGS: 9944 16:35:34 -946.731477 0.000000 BFGS: 9945 16:35:34 -946.731477 0.000000 BFGS: 9946 16:35:34 -946.731477 0.000000 BFGS: 9947 16:35:34 -946.731477 0.000000 BFGS: 9948 16:35:34 -946.731477 0.000000 BFGS: 9949 16:35:34 -946.731477 0.000000 BFGS: 9950 16:35:34 -946.731477 0.000000 BFGS: 9951 16:35:34 -946.731477 0.000000 BFGS: 9952 16:35:34 -946.731477 0.000000 BFGS: 9953 16:35:34 -946.731477 0.000000 BFGS: 9954 16:35:34 -946.731477 0.000000 BFGS: 9955 16:35:34 -946.731477 0.000000 BFGS: 9956 16:35:35 -946.731477 0.000000 BFGS: 9957 16:35:35 -946.731477 0.000000 BFGS: 9958 16:35:35 -946.731477 0.000000 BFGS: 9959 16:35:35 -946.731477 0.000000 BFGS: 9960 16:35:35 -946.731477 0.000000 BFGS: 9961 16:35:35 -946.731477 0.000000 BFGS: 9962 16:35:35 -946.731477 0.000000 BFGS: 9963 16:35:35 -946.731477 0.000000 BFGS: 9964 16:35:35 -946.731477 0.000000 BFGS: 9965 16:35:35 -946.731477 0.000000 BFGS: 9966 16:35:35 -946.731477 0.000000 BFGS: 9967 16:35:35 -946.731477 0.000000 BFGS: 9968 16:35:35 -946.731477 0.000000 BFGS: 9969 16:35:35 -946.731477 0.000000 BFGS: 9970 16:35:35 -946.731477 0.000000 BFGS: 9971 16:35:35 -946.731477 0.000000 BFGS: 9972 16:35:35 -946.731477 0.000000 BFGS: 9973 16:35:35 -946.731477 0.000000 BFGS: 9974 16:35:35 -946.731477 0.000000 BFGS: 9975 16:35:35 -946.731477 0.000000 BFGS: 9976 16:35:35 -946.731477 0.000000 BFGS: 9977 16:35:35 -946.731477 0.000000 BFGS: 9978 16:35:35 -946.731477 0.000000 BFGS: 9979 16:35:35 -946.731477 0.000000 BFGS: 9980 16:35:35 -946.731477 0.000000 BFGS: 9981 16:35:35 -946.731477 0.000000 BFGS: 9982 16:35:35 -946.731477 0.000000 BFGS: 9983 16:35:35 -946.731477 0.000000 BFGS: 9984 16:35:35 -946.731477 0.000000 BFGS: 9985 16:35:35 -946.731477 0.000000 BFGS: 9986 16:35:35 -946.731477 0.000000 BFGS: 9987 16:35:35 -946.731477 0.000000 BFGS: 9988 16:35:35 -946.731477 0.000000 BFGS: 9989 16:35:35 -946.731477 0.000000 BFGS: 9990 16:35:36 -946.731477 0.000000 BFGS: 9991 16:35:36 -946.731477 0.000000 BFGS: 9992 16:35:36 -946.731477 0.000000 BFGS: 9993 16:35:36 -946.731477 0.000000 BFGS: 9994 16:35:36 -946.731477 0.000000 BFGS: 9995 16:35:36 -946.731477 0.000000 BFGS: 9996 16:35:36 -946.731477 0.000000 BFGS: 9997 16:35:36 -946.731477 0.000000 BFGS: 9998 16:35:36 -946.731477 0.000000 BFGS: 9999 16:35:36 -946.731477 0.000000 BFGS: 10000 16:35:36 -946.731477 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.2806694252355327e-08 eV/Angstrom Maximum stress component: 8.837167911738468e-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 = [[1.23332394e-32 1.23259516e-32 1.28395330e-32] [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 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3.74075505e-01] [7.26966915e-12 3.74075505e-01 6.25924495e-01] [7.26964670e-12 6.25924495e-01 3.74075505e-01] [6.25924495e-01 1.00000000e+00 6.25924495e-01] [3.74075505e-01 1.00000000e+00 3.74075505e-01] [6.25924495e-01 7.26967194e-12 3.74075505e-01] [3.74075505e-01 7.26969236e-12 6.25924495e-01] [2.83077044e-01 3.71902509e-12 8.52412442e-01] [7.16922956e-01 1.00000000e+00 8.52412442e-01] [7.16922956e-01 3.71902509e-12 1.47587558e-01] [2.83077044e-01 1.00000000e+00 1.47587558e-01] [8.52412442e-01 2.83077044e-01 3.71902509e-12] [8.52412442e-01 7.16922956e-01 1.00000000e+00] [1.47587558e-01 7.16922956e-01 3.71902509e-12] [1.47587558e-01 2.83077044e-01 1.00000000e+00] [3.71902509e-12 8.52412442e-01 2.83077044e-01] [1.00000000e+00 8.52412442e-01 7.16922956e-01] [3.71902509e-12 1.47587558e-01 7.16922956e-01] [1.00000000e+00 1.47587558e-01 2.83077044e-01] [3.71902509e-12 2.83077044e-01 8.52412442e-01] [1.00000000e+00 7.16922956e-01 8.52412442e-01] [3.71902509e-12 7.16922956e-01 1.47587558e-01] [1.00000000e+00 2.83077044e-01 1.47587558e-01] [2.83077044e-01 8.52412442e-01 3.71902509e-12] [7.16922956e-01 8.52412442e-01 1.00000000e+00] [7.16922956e-01 1.47587558e-01 3.71902509e-12] [2.83077044e-01 1.47587558e-01 1.00000000e+00] [8.52412442e-01 3.71902509e-12 2.83077044e-01] [8.52412442e-01 1.00000000e+00 7.16922956e-01] [1.47587558e-01 3.71902509e-12 7.16922956e-01] [1.47587558e-01 1.00000000e+00 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([[27.693218513598133, 1.4638403945263629e-31, -2.5406428930570797e-32], [-1.722117410200174e-32, 27.693218513598133, 1.2220861299186689e-17], [2.5363492465640465e-32, 1.2220861299187186e-17, 27.693218513598133]]) forces = [[-4.55127030e-31 -4.55127030e-31 -4.55127030e-31] [-5.68908787e-31 -5.68908787e-31 -5.68908787e-31] [ 1.48621579e-11 1.48621579e-11 1.48621579e-11] [-1.48621579e-11 -1.48621579e-11 1.48621579e-11] [-1.48621579e-11 1.48621579e-11 -1.48621579e-11] [ 1.48621579e-11 -1.48621579e-11 -1.48621579e-11] [ 1.48621579e-11 1.48621579e-11 1.48621579e-11] [-1.48621579e-11 -1.48621579e-11 1.48621579e-11] [-1.48621579e-11 1.48621579e-11 -1.48621579e-11] [ 1.48621579e-11 -1.48621579e-11 -1.48621579e-11] [ 2.28066943e-08 2.28066943e-08 3.70008654e-11] [-2.28066943e-08 -2.28066943e-08 3.70008654e-11] [-2.28066943e-08 2.28066943e-08 -3.70008654e-11] [ 2.28066943e-08 -2.28066943e-08 -3.70008654e-11] [ 3.70008654e-11 2.28066943e-08 2.28066943e-08] [ 3.70008654e-11 -2.28066943e-08 -2.28066943e-08] [-3.70008654e-11 -2.28066943e-08 2.28066943e-08] [-3.70008654e-11 2.28066943e-08 -2.28066943e-08] [ 2.28066943e-08 3.70008654e-11 2.28066943e-08] [-2.28066943e-08 3.70008654e-11 -2.28066943e-08] [ 2.28066943e-08 -3.70008654e-11 -2.28066943e-08] [-2.28066943e-08 -3.70008654e-11 2.28066943e-08] [ 2.28066943e-08 2.28066943e-08 3.70008654e-11] [-2.28066943e-08 -2.28066943e-08 3.70008654e-11] [-2.28066943e-08 2.28066943e-08 -3.70008654e-11] [ 2.28066943e-08 -2.28066943e-08 -3.70008654e-11] [ 3.70008654e-11 2.28066943e-08 2.28066943e-08] [ 3.70008654e-11 -2.28066943e-08 -2.28066943e-08] [-3.70008654e-11 -2.28066943e-08 2.28066943e-08] [-3.70008654e-11 2.28066943e-08 -2.28066943e-08] [ 2.28066943e-08 3.70008654e-11 2.28066943e-08] [-2.28066943e-08 3.70008654e-11 -2.28066943e-08] [ 2.28066943e-08 -3.70008654e-11 -2.28066943e-08] [-2.28066943e-08 -3.70008654e-11 2.28066943e-08] [ 6.60297133e-09 -1.58490717e-11 -1.62533180e-08] [-6.60297133e-09 1.58490717e-11 -1.62533180e-08] [-6.60297133e-09 -1.58490717e-11 1.62533180e-08] [ 6.60297133e-09 1.58490717e-11 1.62533180e-08] [-1.62533180e-08 6.60297133e-09 -1.58490717e-11] [-1.62533180e-08 -6.60297133e-09 1.58490717e-11] [ 1.62533180e-08 -6.60297133e-09 -1.58490717e-11] [ 1.62533180e-08 6.60297133e-09 1.58490717e-11] [-1.58490717e-11 -1.62533180e-08 6.60297133e-09] [ 1.58490717e-11 -1.62533180e-08 -6.60297133e-09] [-1.58490717e-11 1.62533180e-08 -6.60297133e-09] [ 1.58490717e-11 1.62533180e-08 6.60297133e-09] [-1.58490717e-11 6.60297133e-09 -1.62533180e-08] [ 1.58490717e-11 -6.60297133e-09 -1.62533180e-08] [-1.58490717e-11 -6.60297133e-09 1.62533180e-08] [ 1.58490717e-11 6.60297133e-09 1.62533180e-08] [ 6.60297133e-09 -1.62533180e-08 -1.58490717e-11] [-6.60297133e-09 -1.62533180e-08 1.58490717e-11] [-6.60297133e-09 1.62533180e-08 -1.58490717e-11] [ 6.60297133e-09 1.62533180e-08 1.58490717e-11] [-1.62533180e-08 -1.58490717e-11 6.60297133e-09] [-1.62533180e-08 1.58490717e-11 -6.60297133e-09] [ 1.62533180e-08 -1.58490717e-11 -6.60297133e-09] [ 1.62533180e-08 1.58490717e-11 6.60297133e-09] [ 6.60297133e-09 -1.58490717e-11 -1.62533180e-08] [-6.60297133e-09 1.58490717e-11 -1.62533180e-08] [-6.60297133e-09 -1.58490717e-11 1.62533180e-08] [ 6.60297133e-09 1.58490717e-11 1.62533180e-08] [-1.62533180e-08 6.60297133e-09 -1.58490717e-11] [-1.62533180e-08 -6.60297133e-09 1.58490717e-11] [ 1.62533180e-08 -6.60297133e-09 -1.58490717e-11] [ 1.62533180e-08 6.60297133e-09 1.58490717e-11] [-1.58490717e-11 -1.62533180e-08 6.60297133e-09] [ 1.58490717e-11 -1.62533180e-08 -6.60297133e-09] [-1.58490717e-11 1.62533180e-08 -6.60297133e-09] [ 1.58490717e-11 1.62533180e-08 6.60297133e-09] [-1.58490717e-11 6.60297133e-09 -1.62533180e-08] [ 1.58490717e-11 -6.60297133e-09 -1.62533180e-08] [-1.58490717e-11 -6.60297133e-09 1.62533180e-08] [ 1.58490717e-11 6.60297133e-09 1.62533180e-08] [ 6.60297133e-09 -1.62533180e-08 -1.58490717e-11] [-6.60297133e-09 -1.62533180e-08 1.58490717e-11] [-6.60297133e-09 1.62533180e-08 -1.58490717e-11] [ 6.60297133e-09 1.62533180e-08 1.58490717e-11] [-1.62533180e-08 -1.58490717e-11 6.60297133e-09] [-1.62533180e-08 1.58490717e-11 -6.60297133e-09] [ 1.62533180e-08 -1.58490717e-11 -6.60297133e-09] [ 1.62533180e-08 1.58490717e-11 6.60297133e-09]] stress = [8.83716791e-11 8.83716791e-11 8.83716791e-11 1.12826383e-29 1.07147572e-35 5.50140243e-54] energy per atom = -11.545505821350044 =============================================== 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.