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 18:17:18 -1931.895585 29.5896 BFGS: 1 18:17:18 -1932.211559 29.5059 BFGS: 2 18:17:18 -1932.055751 29.4258 BFGS: 3 18:17:18 -1931.697191 29.3469 BFGS: 4 18:17:18 -1931.204414 29.2692 BFGS: 5 18:17:18 -1930.620528 29.1923 BFGS: 6 18:17:18 -1929.955974 29.1164 BFGS: 7 18:17:18 -1929.244552 29.0410 BFGS: 8 18:17:18 -1928.515719 28.9657 BFGS: 9 18:17:18 -1927.755020 28.8910 BFGS: 10 18:17:19 -1926.992247 29.9182 BFGS: 11 18:17:19 -1926.224640 29.8401 BFGS: 12 18:17:19 -1925.441343 29.7624 BFGS: 13 18:17:19 -1924.650572 29.6850 BFGS: 14 18:17:19 -1923.853092 28.5202 BFGS: 15 18:17:19 -1923.189456 28.4459 BFGS: 16 18:17:19 -1922.538618 28.3715 BFGS: 17 18:17:19 -1921.896595 29.3746 BFGS: 18 18:17:19 -1921.186705 28.2237 BFGS: 19 18:17:19 -1920.628448 28.1491 BFGS: 20 18:17:20 -1920.071842 28.0747 BFGS: 21 18:17:21 -1919.524079 28.0004 BFGS: 22 18:17:21 -1918.981340 27.9264 BFGS: 23 18:17:22 -1918.462499 27.8523 BFGS: 24 18:17:23 -1917.959596 27.7782 BFGS: 25 18:17:24 -1917.437263 27.7050 BFGS: 26 18:17:24 -1916.943554 27.6314 BFGS: 27 18:17:24 -1916.482727 28.6012 BFGS: 28 18:17:25 -1915.928393 28.5251 BFGS: 29 18:17:25 -1915.274971 27.4145 BFGS: 30 18:17:25 -1914.889128 27.3405 BFGS: 31 18:17:25 -1914.506336 27.2667 BFGS: 32 18:17:26 -1914.132945 28.2203 BFGS: 33 18:17:26 -1913.647168 27.1205 BFGS: 34 18:17:26 -1913.295665 28.0681 BFGS: 35 18:17:26 -1912.832522 26.9750 BFGS: 36 18:17:26 -1912.518661 26.9015 BFGS: 37 18:17:26 -1912.202057 26.8282 BFGS: 38 18:17:26 -1911.817589 26.7565 BFGS: 39 18:17:26 -1911.499045 26.6836 BFGS: 40 18:17:26 -1911.163585 26.6113 BFGS: 41 18:17:26 -1910.844917 26.5387 BFGS: 42 18:17:26 -1910.527419 26.4664 BFGS: 43 18:17:26 -1910.211199 26.3942 BFGS: 44 18:17:26 -1909.903524 27.3120 BFGS: 45 18:17:27 -1909.499324 26.2512 BFGS: 46 18:17:27 -1909.206037 27.1635 BFGS: 47 18:17:27 -1908.827679 26.1089 BFGS: 48 18:17:27 -1908.550351 26.0375 BFGS: 49 18:17:27 -1908.286705 25.9660 BFGS: 50 18:17:27 -1908.012841 25.8949 BFGS: 51 18:17:27 -1907.729927 25.8241 BFGS: 52 18:17:27 -1907.462469 25.7532 BFGS: 53 18:17:28 -1907.194946 25.6826 BFGS: 54 18:17:28 -1906.935247 26.5722 BFGS: 55 18:17:28 -1906.589310 25.5425 BFGS: 56 18:17:29 -1906.332979 25.4725 BFGS: 57 18:17:29 -1906.082701 26.3542 BFGS: 58 18:17:29 -1905.760895 25.3334 BFGS: 59 18:17:29 -1905.541479 25.2634 BFGS: 60 18:17:29 -1905.319506 25.1937 BFGS: 61 18:17:29 -1905.062997 25.1248 BFGS: 62 18:17:29 -1904.838339 25.0555 BFGS: 63 18:17:29 -1904.596616 24.9867 BFGS: 64 18:17:30 -1904.370875 24.9177 BFGS: 65 18:17:30 -1904.152930 25.7782 BFGS: 66 18:17:30 -1903.842942 24.7814 BFGS: 67 18:17:30 -1903.643088 24.7127 BFGS: 68 18:17:30 -1903.441901 24.6443 BFGS: 69 18:17:30 -1903.239871 24.5761 BFGS: 70 18:17:30 -1903.037160 24.5081 BFGS: 71 18:17:30 -1902.833866 24.4403 BFGS: 72 18:17:30 -1902.631088 24.3726 BFGS: 73 18:17:30 -1902.428478 24.3052 BFGS: 74 18:17:30 -1902.218233 25.1433 BFGS: 75 18:17:30 -1901.948741 25.0745 BFGS: 76 18:17:30 -1901.693141 24.1056 BFGS: 77 18:17:30 -1901.531856 24.9359 BFGS: 78 18:17:31 -1901.298496 23.9724 BFGS: 79 18:17:31 -1901.156636 24.7977 BFGS: 80 18:17:31 -1900.915377 23.8400 BFGS: 81 18:17:31 -1900.788311 24.6604 BFGS: 82 18:17:31 -1900.584705 23.7076 BFGS: 83 18:17:31 -1900.461724 23.6412 BFGS: 84 18:17:31 -1900.330700 22.3406 BFGS: 85 18:17:31 -1900.299501 22.2754 BFGS: 86 18:17:31 -1900.238286 22.2108 BFGS: 87 18:17:31 -1900.153525 23.3765 BFGS: 88 18:17:31 -1900.008437 23.3113 BFGS: 89 18:17:32 -1899.859541 22.0201 BFGS: 90 18:17:32 -1899.804432 21.9561 BFGS: 91 18:17:32 -1899.740263 21.8923 BFGS: 92 18:17:32 -1899.652223 21.8292 BFGS: 93 18:17:32 -1899.574337 21.7659 BFGS: 94 18:17:32 -1899.491062 21.7028 BFGS: 95 18:17:32 -1899.386094 21.6404 BFGS: 96 18:17:32 -1899.293319 21.5778 BFGS: 97 18:17:32 -1899.200535 22.7281 BFGS: 98 18:17:32 -1899.039483 21.4538 BFGS: 99 18:17:32 -1898.966302 22.6010 BFGS: 100 18:17:32 -1898.821121 21.3301 BFGS: 101 18:17:32 -1898.758439 21.2681 BFGS: 102 18:17:33 -1898.676483 22.4111 BFGS: 103 18:17:33 -1898.540098 21.1457 BFGS: 104 18:17:33 -1898.487115 22.2853 BFGS: 105 18:17:33 -1898.364060 22.2229 BFGS: 106 18:17:33 -1898.238002 20.9628 BFGS: 107 18:17:33 -1898.190151 20.9017 BFGS: 108 18:17:33 -1898.135876 20.8408 BFGS: 109 18:17:33 -1898.076014 20.7802 BFGS: 110 18:17:33 -1898.010857 20.7197 BFGS: 111 18:17:33 -1897.911270 21.8498 BFGS: 112 18:17:33 -1897.782576 20.6006 BFGS: 113 18:17:34 -1897.726955 20.5406 BFGS: 114 18:17:34 -1897.633016 20.4815 BFGS: 115 18:17:34 -1897.554996 21.6052 BFGS: 116 18:17:34 -1897.423212 20.3634 BFGS: 117 18:17:34 -1897.373770 21.4837 BFGS: 118 18:17:34 -1897.264022 21.4233 BFGS: 119 18:17:34 -1897.149502 20.1866 BFGS: 120 18:17:34 -1897.107414 21.3025 BFGS: 121 18:17:34 -1896.992076 20.0695 BFGS: 122 18:17:34 -1896.935854 20.0111 BFGS: 123 18:17:34 -1896.881184 19.9528 BFGS: 124 18:17:34 -1896.829215 19.8945 BFGS: 125 18:17:34 -1896.754922 19.8367 BFGS: 126 18:17:34 -1896.696357 20.9439 BFGS: 127 18:17:35 -1896.562138 19.7218 BFGS: 128 18:17:35 -1896.508825 19.6641 BFGS: 129 18:17:35 -1896.449613 19.6067 BFGS: 130 18:17:35 -1896.364261 20.7085 BFGS: 131 18:17:35 -1896.249765 20.6502 BFGS: 132 18:17:35 -1896.113412 19.4370 BFGS: 133 18:17:35 -1896.037928 19.3804 BFGS: 134 18:17:35 -1895.972702 19.3238 BFGS: 135 18:17:35 -1895.901697 19.2673 BFGS: 136 18:17:35 -1895.825146 19.2110 BFGS: 137 18:17:35 -1895.732729 20.5111 BFGS: 138 18:17:35 -1895.594714 19.0997 BFGS: 139 18:17:35 -1895.525501 19.0438 BFGS: 140 18:17:35 -1895.450066 18.9881 BFGS: 141 18:17:35 -1895.367953 18.9326 BFGS: 142 18:17:35 -1895.280037 18.8773 BFGS: 143 18:17:35 -1895.177561 18.8224 BFGS: 144 18:17:35 -1895.077806 18.7674 BFGS: 145 18:17:35 -1894.972119 18.7127 BFGS: 146 18:17:35 -1894.861424 18.6581 BFGS: 147 18:17:35 -1894.744865 18.6038 BFGS: 148 18:17:35 -1894.612468 19.8703 BFGS: 149 18:17:36 -1894.442400 18.4962 BFGS: 150 18:17:36 -1894.332243 18.4422 BFGS: 151 18:17:36 -1894.215198 18.3884 BFGS: 152 18:17:36 -1894.091278 18.3348 BFGS: 153 18:17:36 -1893.944020 18.2818 BFGS: 154 18:17:36 -1893.807205 18.2286 BFGS: 155 18:17:36 -1893.669723 19.4740 BFGS: 156 18:17:36 -1893.463248 18.1233 BFGS: 157 18:17:36 -1893.333127 19.3628 BFGS: 158 18:17:36 -1893.147217 18.0182 BFGS: 159 18:17:36 -1893.013382 17.9657 BFGS: 160 18:17:36 -1892.870741 17.9133 BFGS: 161 18:17:36 -1892.719444 17.8612 BFGS: 162 18:17:36 -1892.560223 17.8093 BFGS: 163 18:17:36 -1892.393032 17.7576 BFGS: 164 18:17:36 -1892.217832 17.7061 BFGS: 165 18:17:36 -1892.034893 17.6547 BFGS: 166 18:17:36 -1891.849633 18.8688 BFGS: 167 18:17:36 -1891.607981 17.5530 BFGS: 168 18:17:36 -1891.419196 17.5022 BFGS: 169 18:17:36 -1891.221674 17.4515 BFGS: 170 18:17:37 -1891.015071 17.4010 BFGS: 171 18:17:37 -1890.800046 17.3508 BFGS: 172 18:17:37 -1890.560310 17.3010 BFGS: 173 18:17:37 -1890.318350 18.4961 BFGS: 174 18:17:37 -1890.046734 17.2020 BFGS: 175 18:17:37 -1889.798057 17.1527 BFGS: 176 18:17:37 -1889.557026 17.1033 BFGS: 177 18:17:37 -1889.296472 18.2875 BFGS: 178 18:17:37 -1889.005710 17.0056 BFGS: 179 18:17:37 -1888.751601 16.9567 BFGS: 180 18:17:37 -1888.494185 18.1325 BFGS: 181 18:17:37 -1888.189603 16.8597 BFGS: 182 18:17:37 -1887.925667 18.0302 BFGS: 183 18:17:37 -1887.614210 16.7633 BFGS: 184 18:17:37 -1887.335005 16.7153 BFGS: 185 18:17:37 -1887.051058 17.8780 BFGS: 186 18:17:37 -1886.687592 16.6206 BFGS: 187 18:17:37 -1886.387966 16.5731 BFGS: 188 18:17:37 -1886.076836 16.5259 BFGS: 189 18:17:38 -1885.755149 16.4788 BFGS: 190 18:17:38 -1885.422454 16.4320 BFGS: 191 18:17:38 -1885.079557 16.3853 BFGS: 192 18:17:38 -1884.725958 16.3389 BFGS: 193 18:17:38 -1884.345630 16.2929 BFGS: 194 18:17:38 -1883.971829 16.2469 BFGS: 195 18:17:38 -1883.587895 16.2010 BFGS: 196 18:17:38 -1883.193978 16.1554 BFGS: 197 18:17:38 -1882.773599 16.1103 BFGS: 198 18:17:38 -1882.360101 16.0650 BFGS: 199 18:17:38 -1881.936904 16.0200 BFGS: 200 18:17:38 -1881.504002 15.9751 BFGS: 201 18:17:38 -1881.067921 17.0977 BFGS: 202 18:17:38 -1880.598286 15.8860 BFGS: 203 18:17:39 -1880.149182 15.8417 BFGS: 204 18:17:39 -1879.696264 16.9570 BFGS: 205 18:17:39 -1879.208531 15.7536 BFGS: 206 18:17:39 -1878.739666 15.7098 BFGS: 207 18:17:39 -1878.259833 15.6662 BFGS: 208 18:17:39 -1877.769185 15.6228 BFGS: 209 18:17:39 -1877.274128 16.7261 BFGS: 210 18:17:39 -1876.746880 15.5366 BFGS: 211 18:17:39 -1876.234756 15.4937 BFGS: 212 18:17:39 -1875.711905 15.4511 BFGS: 213 18:17:39 -1875.178304 15.4086 BFGS: 214 18:17:39 -1874.634155 15.3663 BFGS: 215 18:17:40 -1874.085421 16.4557 BFGS: 216 18:17:40 -1873.512793 16.4113 BFGS: 217 18:17:40 -1872.925719 15.2407 BFGS: 218 18:17:40 -1872.339501 16.3234 BFGS: 219 18:17:40 -1871.739405 15.1581 BFGS: 220 18:17:40 -1871.150548 15.1169 BFGS: 221 18:17:40 -1870.534313 15.0763 BFGS: 222 18:17:40 -1869.929727 16.1496 BFGS: 223 18:17:40 -1869.279690 14.9952 BFGS: 224 18:17:40 -1868.639041 14.9551 BFGS: 225 18:17:40 -1868.004132 14.9148 BFGS: 226 18:17:40 -1867.365231 15.9791 BFGS: 227 18:17:40 -1866.697310 14.8349 BFGS: 228 18:17:40 -1866.027634 15.8951 BFGS: 229 18:17:40 -1865.345343 14.7559 BFGS: 230 18:17:40 -1864.676578 15.8114 BFGS: 231 18:17:41 -1863.969243 15.7702 BFGS: 232 18:17:41 -1863.261345 14.6387 BFGS: 233 18:17:41 -1862.560210 14.5999 BFGS: 234 18:17:41 -1861.848977 14.5613 BFGS: 235 18:17:41 -1861.127704 14.5228 BFGS: 236 18:17:41 -1860.397018 14.4846 BFGS: 237 18:17:41 -1859.639749 14.4468 BFGS: 238 18:17:41 -1858.889907 14.4089 BFGS: 239 18:17:41 -1858.131246 14.3711 BFGS: 240 18:17:41 -1857.370115 15.4051 BFGS: 241 18:17:41 -1856.584461 14.2962 BFGS: 242 18:17:41 -1855.803295 14.2589 BFGS: 243 18:17:41 -1855.013719 14.2219 BFGS: 244 18:17:41 -1854.198406 14.1853 BFGS: 245 18:17:41 -1853.374962 14.1489 BFGS: 246 18:17:41 -1852.559549 14.1124 BFGS: 247 18:17:42 -1851.736516 14.0760 BFGS: 248 18:17:42 -1850.904689 14.0398 BFGS: 249 18:17:42 -1850.065236 14.0037 BFGS: 250 18:17:42 -1849.218338 13.9678 BFGS: 251 18:17:42 -1848.370037 14.9790 BFGS: 252 18:17:42 -1847.500068 13.8965 BFGS: 253 18:17:42 -1846.616943 13.8614 BFGS: 254 18:17:42 -1845.742668 13.8262 BFGS: 255 18:17:42 -1844.844448 13.7914 BFGS: 256 18:17:42 -1843.955471 13.7565 BFGS: 257 18:17:42 -1843.059516 13.7217 BFGS: 258 18:17:42 -1842.163199 14.7187 BFGS: 259 18:17:42 -1841.244971 13.6526 BFGS: 260 18:17:42 -1840.336842 14.6457 BFGS: 261 18:17:42 -1839.412808 14.6094 BFGS: 262 18:17:43 -1838.476019 13.5502 BFGS: 263 18:17:43 -1837.542055 13.5163 BFGS: 264 18:17:43 -1836.600944 13.4827 BFGS: 265 18:17:43 -1835.653640 13.4492 BFGS: 266 18:17:43 -1834.699590 13.4158 BFGS: 267 18:17:43 -1833.745587 14.3952 BFGS: 268 18:17:43 -1832.770794 13.3494 BFGS: 269 18:17:43 -1831.782110 13.3168 BFGS: 270 18:17:43 -1830.810402 14.2905 BFGS: 271 18:17:43 -1829.817725 13.2514 BFGS: 272 18:17:44 -1828.827848 13.2189 BFGS: 273 18:17:44 -1827.832390 13.1866 BFGS: 274 18:17:44 -1826.830957 13.1544 BFGS: 275 18:17:44 -1825.823993 13.1223 BFGS: 276 18:17:44 -1824.811393 13.0904 BFGS: 277 18:17:44 -1823.793554 13.0586 BFGS: 278 18:17:44 -1822.770171 13.0269 BFGS: 279 18:17:44 -1821.741764 12.9954 BFGS: 280 18:17:44 -1820.708234 12.9640 BFGS: 281 18:17:45 -1819.669446 12.9328 BFGS: 282 18:17:45 -1818.609270 12.9019 BFGS: 283 18:17:45 -1817.561043 12.8709 BFGS: 284 18:17:45 -1816.507900 12.8401 BFGS: 285 18:17:45 -1815.449995 12.8093 BFGS: 286 18:17:45 -1814.387221 12.7787 BFGS: 287 18:17:45 -1813.319833 12.7483 BFGS: 288 18:17:45 -1812.248440 12.7179 BFGS: 289 18:17:45 -1811.171925 12.6877 BFGS: 290 18:17:45 -1810.074934 12.6579 BFGS: 291 18:17:45 -1808.990452 12.6279 BFGS: 292 18:17:46 -1807.901152 12.5981 BFGS: 293 18:17:46 -1806.807630 12.5684 BFGS: 294 18:17:46 -1805.694053 12.5391 BFGS: 295 18:17:46 -1804.592332 12.5096 BFGS: 296 18:17:46 -1803.486716 12.4802 BFGS: 297 18:17:46 -1802.377482 12.4510 BFGS: 298 18:17:46 -1801.263744 12.4219 BFGS: 299 18:17:46 -1800.138293 12.3930 BFGS: 300 18:17:46 -1799.017275 12.3642 BFGS: 301 18:17:46 -1797.859626 12.3360 BFGS: 302 18:17:46 -1796.731222 12.3074 BFGS: 303 18:17:47 -1795.582931 12.2792 BFGS: 304 18:17:47 -1794.447274 12.2508 BFGS: 305 18:17:47 -1793.308016 12.2225 BFGS: 306 18:17:47 -1792.165512 12.1943 BFGS: 307 18:17:47 -1791.019544 12.1662 BFGS: 308 18:17:47 -1789.853754 12.1386 BFGS: 309 18:17:47 -1788.701153 12.1107 BFGS: 310 18:17:47 -1787.545246 12.0830 BFGS: 311 18:17:47 -1786.386058 12.0554 BFGS: 312 18:17:47 -1785.223766 12.0279 BFGS: 313 18:17:47 -1784.058400 12.0005 BFGS: 314 18:17:48 -1782.889846 11.9732 BFGS: 315 18:17:48 -1781.701928 11.9463 BFGS: 316 18:17:48 -1780.527402 11.9193 BFGS: 317 18:17:48 -1779.350250 11.8923 BFGS: 318 18:17:48 -1778.170023 11.8654 BFGS: 319 18:17:48 -1776.986938 11.8387 BFGS: 320 18:17:48 -1775.801135 11.8120 BFGS: 321 18:17:48 -1774.612722 11.7855 BFGS: 322 18:17:48 -1773.421715 11.7590 BFGS: 323 18:17:48 -1772.227888 11.7327 BFGS: 324 18:17:48 -1771.031483 11.7065 BFGS: 325 18:17:49 -1769.832565 11.6803 BFGS: 326 18:17:49 -1768.631245 11.6543 BFGS: 327 18:17:49 -1767.427635 11.6284 BFGS: 328 18:17:49 -1766.221550 11.6025 BFGS: 329 18:17:49 -1765.013127 11.5768 BFGS: 330 18:17:49 -1763.802282 11.5511 BFGS: 331 18:17:49 -1762.589466 11.5256 BFGS: 332 18:17:49 -1761.374414 11.5001 BFGS: 333 18:17:49 -1760.156945 11.4748 BFGS: 334 18:17:49 -1758.937483 11.4495 BFGS: 335 18:17:49 -1757.716075 11.4243 BFGS: 336 18:17:50 -1756.492521 11.3993 BFGS: 337 18:17:50 -1755.250756 11.3746 BFGS: 338 18:17:50 -1754.023376 11.3497 BFGS: 339 18:17:50 -1752.794095 11.3249 BFGS: 340 18:17:50 -1751.562993 11.3002 BFGS: 341 18:17:50 -1750.330019 11.2756 BFGS: 342 18:17:50 -1749.095523 11.2510 BFGS: 343 18:17:50 -1747.858966 11.2266 BFGS: 344 18:17:50 -1746.604617 11.2025 BFGS: 345 18:17:50 -1745.365067 11.1782 BFGS: 346 18:17:50 -1744.123827 11.1540 BFGS: 347 18:17:50 -1742.881281 11.1299 BFGS: 348 18:17:51 -1741.637069 11.1059 BFGS: 349 18:17:51 -1740.391245 11.0820 BFGS: 350 18:17:51 -1739.144177 11.0582 BFGS: 351 18:17:51 -1737.879057 11.0347 BFGS: 352 18:17:51 -1736.629041 11.0110 BFGS: 353 18:17:51 -1735.377906 10.9874 BFGS: 354 18:17:51 -1734.125218 10.9639 BFGS: 355 18:17:51 -1732.871735 10.9404 BFGS: 356 18:17:51 -1731.616537 10.9171 BFGS: 357 18:17:51 -1730.343894 10.8941 BFGS: 358 18:17:51 -1729.086576 10.8709 BFGS: 359 18:17:51 -1727.795146 10.8484 BFGS: 360 18:17:52 -1726.535783 10.8253 BFGS: 361 18:17:52 -1725.275297 10.8023 BFGS: 362 18:17:52 -1723.997499 10.7797 BFGS: 363 18:17:52 -1722.693902 10.7577 BFGS: 364 18:17:52 -1721.430563 10.7349 BFGS: 365 18:17:52 -1720.166438 10.7122 BFGS: 366 18:17:52 -1718.901138 10.6897 BFGS: 367 18:17:52 -1717.635322 10.6671 BFGS: 368 18:17:52 -1716.368369 10.6447 BFGS: 369 18:17:52 -1715.100882 10.6223 BFGS: 370 18:17:52 -1713.816049 10.6003 BFGS: 371 18:17:52 -1712.547122 10.5781 BFGS: 372 18:17:52 -1711.277393 10.5559 BFGS: 373 18:17:52 -1710.006793 10.5338 BFGS: 374 18:17:52 -1708.735686 10.5118 BFGS: 375 18:17:52 -1707.463902 10.4898 BFGS: 376 18:17:52 -1706.175353 10.4683 BFGS: 377 18:17:52 -1704.902510 10.4464 BFGS: 378 18:17:52 -1703.596460 10.4253 BFGS: 379 18:17:52 -1702.322773 10.4036 BFGS: 380 18:17:53 -1701.048554 10.3820 BFGS: 381 18:17:53 -1699.773949 10.3604 BFGS: 382 18:17:53 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18:22:48 -946.731477 0.0000 BFGS: 9932 18:22:48 -946.731477 0.0000 BFGS: 9933 18:22:48 -946.731477 0.0000 BFGS: 9934 18:22:48 -946.731477 0.0000 BFGS: 9935 18:22:48 -946.731477 0.0000 BFGS: 9936 18:22:49 -946.731477 0.0000 BFGS: 9937 18:22:49 -946.731477 0.0000 BFGS: 9938 18:22:49 -946.731477 0.0000 BFGS: 9939 18:22:49 -946.731477 0.0000 BFGS: 9940 18:22:49 -946.731477 0.0000 BFGS: 9941 18:22:49 -946.731477 0.0000 BFGS: 9942 18:22:49 -946.731477 0.0000 BFGS: 9943 18:22:49 -946.731477 0.0000 BFGS: 9944 18:22:49 -946.731477 0.0000 BFGS: 9945 18:22:49 -946.731477 0.0000 BFGS: 9946 18:22:49 -946.731477 0.0000 BFGS: 9947 18:22:49 -946.731477 0.0000 BFGS: 9948 18:22:49 -946.731477 0.0000 BFGS: 9949 18:22:49 -946.731477 0.0000 BFGS: 9950 18:22:49 -946.731477 0.0000 BFGS: 9951 18:22:49 -946.731477 0.0000 BFGS: 9952 18:22:49 -946.731477 0.0000 BFGS: 9953 18:22:49 -946.731477 0.0000 BFGS: 9954 18:22:49 -946.731477 0.0000 BFGS: 9955 18:22:49 -946.731477 0.0000 BFGS: 9956 18:22:49 -946.731477 0.0000 BFGS: 9957 18:22:49 -946.731477 0.0000 BFGS: 9958 18:22:49 -946.731477 0.0000 BFGS: 9959 18:22:49 -946.731477 0.0000 BFGS: 9960 18:22:49 -946.731477 0.0000 BFGS: 9961 18:22:49 -946.731477 0.0000 BFGS: 9962 18:22:49 -946.731477 0.0000 BFGS: 9963 18:22:49 -946.731477 0.0000 BFGS: 9964 18:22:49 -946.731477 0.0000 BFGS: 9965 18:22:49 -946.731477 0.0000 BFGS: 9966 18:22:49 -946.731477 0.0000 BFGS: 9967 18:22:49 -946.731477 0.0000 BFGS: 9968 18:22:49 -946.731477 0.0000 BFGS: 9969 18:22:49 -946.731477 0.0000 BFGS: 9970 18:22:50 -946.731477 0.0000 BFGS: 9971 18:22:50 -946.731477 0.0000 BFGS: 9972 18:22:50 -946.731477 0.0000 BFGS: 9973 18:22:50 -946.731477 0.0000 BFGS: 9974 18:22:50 -946.731477 0.0000 BFGS: 9975 18:22:50 -946.731477 0.0000 BFGS: 9976 18:22:50 -946.731477 0.0000 BFGS: 9977 18:22:50 -946.731477 0.0000 BFGS: 9978 18:22:50 -946.731477 0.0000 BFGS: 9979 18:22:50 -946.731477 0.0000 BFGS: 9980 18:22:50 -946.731477 0.0000 BFGS: 9981 18:22:50 -946.731477 0.0000 BFGS: 9982 18:22:50 -946.731477 0.0000 BFGS: 9983 18:22:50 -946.731477 0.0000 BFGS: 9984 18:22:50 -946.731477 0.0000 BFGS: 9985 18:22:50 -946.731477 0.0000 BFGS: 9986 18:22:50 -946.731477 0.0000 BFGS: 9987 18:22:50 -946.731477 0.0000 BFGS: 9988 18:22:50 -946.731477 0.0000 BFGS: 9989 18:22:50 -946.731477 0.0000 BFGS: 9990 18:22:50 -946.731477 0.0000 BFGS: 9991 18:22:50 -946.731477 0.0000 BFGS: 9992 18:22:50 -946.731477 0.0000 BFGS: 9993 18:22:50 -946.731477 0.0000 BFGS: 9994 18:22:50 -946.731477 0.0000 BFGS: 9995 18:22:50 -946.731477 0.0000 BFGS: 9996 18:22:50 -946.731477 0.0000 BFGS: 9997 18:22:50 -946.731477 0.0000 BFGS: 9998 18:22:50 -946.731477 0.0000 BFGS: 9999 18:22:50 -946.731477 0.0000 BFGS: 10000 18:22:50 -946.731477 0.0000 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 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 1.00000000e+00] [3.74075505e-01 3.74075505e-01 1.00000000e+00] [3.74075505e-01 6.25924495e-01 7.26956050e-12] [6.25924495e-01 3.74075505e-01 7.26955985e-12] [1.00000000e+00 6.25924495e-01 6.25924495e-01] [1.00000000e+00 3.74075505e-01 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.