element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:35:50 -1943.369468 34.5134 BFGS: 1 15:35:50 -1955.544886 34.1848 BFGS: 2 15:35:50 -1962.744561 33.9327 BFGS: 3 15:35:50 -1967.623265 33.7192 BFGS: 4 15:35:50 -1971.067371 33.5319 BFGS: 5 15:35:50 -1973.582932 33.3610 BFGS: 6 15:35:50 -1975.445443 33.2011 BFGS: 7 15:35:50 -1976.822386 33.0491 BFGS: 8 15:35:50 -1977.824584 32.9028 BFGS: 9 15:35:50 -1978.529300 32.7611 BFGS: 10 15:35:50 -1978.992633 32.6231 BFGS: 11 15:35:51 -1979.257211 32.4881 BFGS: 12 15:35:51 -1979.356071 32.3557 BFGS: 13 15:35:51 -1979.315436 32.2254 BFGS: 14 15:35:51 -1979.157436 32.0972 BFGS: 15 15:35:51 -1978.900136 31.9706 BFGS: 16 15:35:51 -1978.559090 31.8456 BFGS: 17 15:35:52 -1978.148885 31.7220 BFGS: 18 15:35:52 -1977.682369 31.5996 BFGS: 19 15:35:53 -1977.171495 31.4783 BFGS: 20 15:35:54 -1976.628799 31.3580 BFGS: 21 15:35:55 -1976.065638 31.2385 BFGS: 22 15:35:55 -1975.493440 31.1198 BFGS: 23 15:35:56 -1974.923575 31.0017 BFGS: 24 15:35:56 -1974.365034 30.8841 BFGS: 25 15:35:56 -1973.825690 30.7670 BFGS: 26 15:35:56 -1973.308563 30.6502 BFGS: 27 15:35:56 -1972.814179 30.5338 BFGS: 28 15:35:57 -1972.340368 30.4177 BFGS: 29 15:35:57 -1971.885216 30.3019 BFGS: 30 15:35:58 -1971.447798 30.8541 BFGS: 31 15:35:58 -1971.047190 29.3314 BFGS: 32 15:35:58 -1971.364624 29.2113 BFGS: 33 15:35:58 -1971.636351 29.0925 BFGS: 34 15:35:59 -1971.867905 28.9750 BFGS: 35 15:35:59 -1972.064740 28.8586 BFGS: 36 15:35:59 -1972.229692 28.7432 BFGS: 37 15:35:59 -1972.365948 28.6289 BFGS: 38 15:36:00 -1972.475579 28.5155 BFGS: 39 15:36:00 -1972.560211 28.4031 BFGS: 40 15:36:00 -1972.621351 28.2914 BFGS: 41 15:36:01 -1972.660622 28.9053 BFGS: 42 15:36:01 -1972.631572 28.0694 BFGS: 43 15:36:01 -1972.844352 27.9579 BFGS: 44 15:36:02 -1973.018649 27.8473 BFGS: 45 15:36:02 -1973.156905 27.7376 BFGS: 46 15:36:02 -1973.261010 27.6287 BFGS: 47 15:36:02 -1973.332520 27.5205 BFGS: 48 15:36:03 -1973.373177 27.4131 BFGS: 49 15:36:03 -1973.383899 27.3068 BFGS: 50 15:36:03 -1973.366506 27.2018 BFGS: 51 15:36:03 -1973.321843 27.0980 BFGS: 52 15:36:03 -1973.251399 26.9953 BFGS: 53 15:36:04 -1973.156199 26.8938 BFGS: 54 15:36:04 -1973.037322 26.7934 BFGS: 55 15:36:04 -1972.895701 26.6941 BFGS: 56 15:36:04 -1972.731988 26.5959 BFGS: 57 15:36:04 -1972.548373 27.2020 BFGS: 58 15:36:05 -1972.313175 26.4010 BFGS: 59 15:36:05 -1972.238980 26.3047 BFGS: 60 15:36:05 -1972.133629 26.2095 BFGS: 61 15:36:05 -1971.998520 26.1155 BFGS: 62 15:36:05 -1971.836268 26.7198 BFGS: 63 15:36:06 -1971.608905 25.9289 BFGS: 64 15:36:06 -1971.522474 25.8370 BFGS: 65 15:36:06 -1971.401288 26.4400 BFGS: 66 15:36:06 -1971.199428 25.6547 BFGS: 67 15:36:06 -1971.128006 25.5651 BFGS: 68 15:36:07 -1971.015103 25.4768 BFGS: 69 15:36:07 -1970.863913 25.3895 BFGS: 70 15:36:07 -1970.677401 25.3034 BFGS: 71 15:36:07 -1970.458039 25.2183 BFGS: 72 15:36:07 -1970.208787 25.8204 BFGS: 73 15:36:08 -1969.885746 25.0490 BFGS: 74 15:36:08 -1969.674798 24.9660 BFGS: 75 15:36:08 -1969.429587 24.8840 BFGS: 76 15:36:08 -1969.153132 24.8029 BFGS: 77 15:36:08 -1968.848073 24.7228 BFGS: 78 15:36:08 -1968.516989 24.6436 BFGS: 79 15:36:09 -1968.162335 24.5653 BFGS: 80 15:36:09 -1967.786149 24.4879 BFGS: 81 15:36:09 -1967.390789 24.4113 BFGS: 82 15:36:09 -1966.978502 24.3354 BFGS: 83 15:36:09 -1966.550404 24.2603 BFGS: 84 15:36:09 -1966.109065 24.1860 BFGS: 85 15:36:09 -1965.655649 24.1124 BFGS: 86 15:36:09 -1965.192127 24.0395 BFGS: 87 15:36:09 -1964.720091 23.9672 BFGS: 88 15:36:10 -1964.240778 23.8955 BFGS: 89 15:36:10 -1963.755855 23.8245 BFGS: 90 15:36:10 -1963.266649 23.7539 BFGS: 91 15:36:10 -1962.774442 23.6839 BFGS: 92 15:36:10 -1962.280156 23.6145 BFGS: 93 15:36:10 -1961.785535 23.5454 BFGS: 94 15:36:10 -1961.290930 23.4768 BFGS: 95 15:36:10 -1960.797918 23.4085 BFGS: 96 15:36:11 -1960.307121 23.3406 BFGS: 97 15:36:11 -1959.819618 23.2730 BFGS: 98 15:36:11 -1959.336478 23.2056 BFGS: 99 15:36:11 -1958.857678 23.1385 BFGS: 100 15:36:11 -1958.384489 23.0716 BFGS: 101 15:36:11 -1957.917226 23.0048 BFGS: 102 15:36:11 -1957.456332 22.9382 BFGS: 103 15:36:12 -1957.002347 22.8716 BFGS: 104 15:36:12 -1956.555130 22.8050 BFGS: 105 15:36:12 -1956.115927 23.3986 BFGS: 106 15:36:12 -1955.586315 22.6702 BFGS: 107 15:36:12 -1955.158874 22.6034 BFGS: 108 15:36:12 -1954.735248 23.1946 BFGS: 109 15:36:12 -1954.218713 22.4680 BFGS: 110 15:36:12 -1953.800006 22.4009 BFGS: 111 15:36:13 -1953.379862 22.3337 BFGS: 112 15:36:13 -1952.958433 22.2664 BFGS: 113 15:36:13 -1952.534602 22.1991 BFGS: 114 15:36:13 -1952.108171 22.1318 BFGS: 115 15:36:13 -1951.677768 22.0646 BFGS: 116 15:36:13 -1951.242566 21.9975 BFGS: 117 15:36:13 -1950.801881 21.9304 BFGS: 118 15:36:13 -1950.355549 22.5144 BFGS: 119 15:36:13 -1949.807780 22.4456 BFGS: 120 15:36:13 -1949.253646 21.7278 BFGS: 121 15:36:14 -1948.777501 21.6616 BFGS: 122 15:36:14 -1948.287675 21.5954 BFGS: 123 15:36:14 -1947.784055 21.5294 BFGS: 124 15:36:14 -1947.265675 21.4636 BFGS: 125 15:36:14 -1946.733230 22.0439 BFGS: 126 15:36:14 -1946.101089 21.3318 BFGS: 127 15:36:14 -1945.534951 21.2671 BFGS: 128 15:36:14 -1944.950381 21.2027 BFGS: 129 15:36:14 -1944.347987 21.1385 BFGS: 130 15:36:14 -1943.727815 21.0746 BFGS: 131 15:36:14 -1943.090494 21.0111 BFGS: 132 15:36:15 -1942.436024 20.9480 BFGS: 133 15:36:15 -1941.765408 20.8852 BFGS: 134 15:36:15 -1941.078649 20.8229 BFGS: 135 15:36:15 -1940.376733 20.7610 BFGS: 136 15:36:15 -1939.660607 20.6994 BFGS: 137 15:36:15 -1938.931584 21.2757 BFGS: 138 15:36:15 -1938.124598 20.5765 BFGS: 139 15:36:15 -1937.372650 21.1523 BFGS: 140 15:36:15 -1936.543987 20.4553 BFGS: 141 15:36:15 -1935.768286 20.3960 BFGS: 142 15:36:15 -1934.978782 20.3369 BFGS: 143 15:36:16 -1934.178405 20.9112 BFGS: 144 15:36:16 -1933.308785 20.2184 BFGS: 145 15:36:16 -1932.491640 20.1605 BFGS: 146 15:36:16 -1931.663586 20.1028 BFGS: 147 15:36:16 -1930.827325 20.6757 BFGS: 148 15:36:16 -1929.926989 19.9870 BFGS: 149 15:36:16 -1929.079205 19.9305 BFGS: 150 15:36:16 -1928.223246 19.8741 BFGS: 151 15:36:16 -1927.360415 19.8181 BFGS: 152 15:36:17 -1926.492372 19.7624 BFGS: 153 15:36:17 -1925.621593 20.3332 BFGS: 154 15:36:17 -1924.692588 19.6506 BFGS: 155 15:36:17 -1923.817979 19.5960 BFGS: 156 15:36:17 -1922.941222 20.1657 BFGS: 157 15:36:17 -1922.007408 19.4860 BFGS: 158 15:36:17 -1921.128497 19.4323 BFGS: 159 15:36:17 -1920.247064 19.3787 BFGS: 160 15:36:17 -1919.364711 19.3254 BFGS: 161 15:36:17 -1918.482849 19.2723 BFGS: 162 15:36:17 -1917.602687 19.2195 BFGS: 163 15:36:17 -1916.725499 19.1670 BFGS: 164 15:36:18 -1915.852137 19.1147 BFGS: 165 15:36:18 -1914.983551 19.0626 BFGS: 166 15:36:18 -1914.121027 19.0108 BFGS: 167 15:36:18 -1913.265490 18.9591 BFGS: 168 15:36:18 -1912.418208 18.9076 BFGS: 169 15:36:18 -1911.579876 18.8563 BFGS: 170 15:36:18 -1910.751172 18.8051 BFGS: 171 15:36:18 -1909.933136 18.7539 BFGS: 172 15:36:18 -1909.126969 18.7028 BFGS: 173 15:36:18 -1908.332638 18.6517 BFGS: 174 15:36:18 -1907.550881 18.6005 BFGS: 175 15:36:18 -1906.782394 18.5492 BFGS: 176 15:36:18 -1906.026678 18.4978 BFGS: 177 15:36:18 -1905.283070 18.4461 BFGS: 178 15:36:19 -1904.546006 18.3941 BFGS: 179 15:36:19 -1903.817826 18.3417 BFGS: 180 15:36:19 -1903.097834 18.2890 BFGS: 181 15:36:19 -1902.385778 18.2361 BFGS: 182 15:36:19 -1901.680791 18.1830 BFGS: 183 15:36:19 -1900.981211 18.1297 BFGS: 184 15:36:19 -1900.289569 18.0761 BFGS: 185 15:36:19 -1899.605401 18.0223 BFGS: 186 15:36:19 -1898.928697 17.9682 BFGS: 187 15:36:19 -1898.258438 17.9139 BFGS: 188 15:36:19 -1897.594548 17.8594 BFGS: 189 15:36:19 -1896.936972 17.8047 BFGS: 190 15:36:19 -1896.284795 17.7498 BFGS: 191 15:36:19 -1895.637806 17.6947 BFGS: 192 15:36:19 -1894.995909 17.6394 BFGS: 193 15:36:20 -1894.358469 17.5840 BFGS: 194 15:36:20 -1893.725047 17.5284 BFGS: 195 15:36:20 -1893.095100 17.4727 BFGS: 196 15:36:20 -1892.468607 17.4168 BFGS: 197 15:36:20 -1891.845177 17.3609 BFGS: 198 15:36:20 -1891.224014 17.3048 BFGS: 199 15:36:20 -1890.604988 17.2487 BFGS: 200 15:36:20 -1889.987807 17.1925 BFGS: 201 15:36:20 -1889.371939 17.1363 BFGS: 202 15:36:20 -1888.756961 17.0801 BFGS: 203 15:36:20 -1888.142842 17.0238 BFGS: 204 15:36:20 -1887.529189 16.9675 BFGS: 205 15:36:20 -1886.915618 16.9112 BFGS: 206 15:36:20 -1886.301630 16.8549 BFGS: 207 15:36:21 -1885.687132 16.7986 BFGS: 208 15:36:21 -1885.071932 16.7424 BFGS: 209 15:36:21 -1884.455940 16.6862 BFGS: 210 15:36:21 -1883.838448 16.6300 BFGS: 211 15:36:21 -1883.219510 16.5739 BFGS: 212 15:36:21 -1882.598935 16.5179 BFGS: 213 15:36:21 -1881.976452 16.4619 BFGS: 214 15:36:21 -1881.351860 16.4061 BFGS: 215 15:36:21 -1880.725119 16.3502 BFGS: 216 15:36:21 -1880.096092 16.2945 BFGS: 217 15:36:21 -1879.464851 16.2389 BFGS: 218 15:36:21 -1878.830719 16.1834 BFGS: 219 15:36:21 -1878.193853 16.1279 BFGS: 220 15:36:22 -1877.554166 16.0726 BFGS: 221 15:36:22 -1876.911545 16.0174 BFGS: 222 15:36:22 -1876.265993 15.9623 BFGS: 223 15:36:22 -1875.617267 15.9073 BFGS: 224 15:36:22 -1874.965424 15.8524 BFGS: 225 15:36:22 -1874.310492 15.7976 BFGS: 226 15:36:22 -1873.652084 15.7430 BFGS: 227 15:36:22 -1872.990414 15.6884 BFGS: 228 15:36:22 -1872.325541 15.6340 BFGS: 229 15:36:22 -1871.657206 15.5797 BFGS: 230 15:36:22 -1870.985389 15.5255 BFGS: 231 15:36:22 -1870.310186 15.4714 BFGS: 232 15:36:22 -1869.631533 15.4174 BFGS: 233 15:36:23 -1868.949400 15.3635 BFGS: 234 15:36:23 -1868.263804 15.3097 BFGS: 235 15:36:23 -1867.574668 15.2560 BFGS: 236 15:36:23 -1866.881963 15.2023 BFGS: 237 15:36:23 -1866.185731 15.1488 BFGS: 238 15:36:23 -1865.486032 15.0954 BFGS: 239 15:36:23 -1864.782797 15.0421 BFGS: 240 15:36:23 -1864.075746 14.9888 BFGS: 241 15:36:23 -1863.365257 14.9356 BFGS: 242 15:36:23 -1862.651183 14.8825 BFGS: 243 15:36:23 -1861.933308 14.8294 BFGS: 244 15:36:23 -1861.211578 14.7765 BFGS: 245 15:36:23 -1860.486147 14.7235 BFGS: 246 15:36:23 -1859.756840 14.6707 BFGS: 247 15:36:23 -1859.023474 14.6179 BFGS: 248 15:36:23 -1858.286298 14.5652 BFGS: 249 15:36:23 -1857.544978 14.5125 BFGS: 250 15:36:23 -1856.799505 14.4598 BFGS: 251 15:36:23 -1856.049828 14.4072 BFGS: 252 15:36:24 -1855.295856 14.3547 BFGS: 253 15:36:24 -1854.537557 14.3021 BFGS: 254 15:36:24 -1853.774604 14.2496 BFGS: 255 15:36:24 -1853.007015 14.1972 BFGS: 256 15:36:24 -1852.234784 14.1447 BFGS: 257 15:36:24 -1851.457385 14.0923 BFGS: 258 15:36:24 -1850.674834 14.0399 BFGS: 259 15:36:24 -1849.886872 13.9876 BFGS: 260 15:36:24 -1849.093598 13.9352 BFGS: 261 15:36:24 -1848.294419 13.8829 BFGS: 262 15:36:24 -1847.489250 13.8306 BFGS: 263 15:36:24 -1846.677712 13.7784 BFGS: 264 15:36:24 -1845.860076 13.7261 BFGS: 265 15:36:24 -1845.035523 13.6740 BFGS: 266 15:36:24 -1844.203992 13.6218 BFGS: 267 15:36:24 -1843.365309 13.5697 BFGS: 268 15:36:24 -1842.518911 13.5176 BFGS: 269 15:36:24 -1841.665046 13.4656 BFGS: 270 15:36:24 -1840.802734 13.4136 BFGS: 271 15:36:24 -1839.931891 13.3617 BFGS: 272 15:36:25 -1839.052223 13.3099 BFGS: 273 15:36:25 -1838.163427 13.2581 BFGS: 274 15:36:25 -1837.265206 13.2065 BFGS: 275 15:36:25 -1836.357124 13.1549 BFGS: 276 15:36:25 -1835.439013 13.1034 BFGS: 277 15:36:25 -1834.510335 13.0520 BFGS: 278 15:36:25 -1833.570873 13.0007 BFGS: 279 15:36:25 -1832.620250 12.9496 BFGS: 280 15:36:25 -1831.658021 12.8986 BFGS: 281 15:36:25 -1830.684082 12.8477 BFGS: 282 15:36:25 -1829.697956 12.7971 BFGS: 283 15:36:25 -1828.699426 12.7465 BFGS: 284 15:36:25 -1827.688308 12.6962 BFGS: 285 15:36:25 -1826.664286 12.6460 BFGS: 286 15:36:25 -1825.627052 12.5960 BFGS: 287 15:36:25 -1824.576240 12.5462 BFGS: 288 15:36:25 -1823.512194 12.4966 BFGS: 289 15:36:25 -1822.433854 12.4472 BFGS: 290 15:36:25 -1821.341484 12.3981 BFGS: 291 15:36:25 -1820.235322 12.3492 BFGS: 292 15:36:25 -1819.114671 12.3005 BFGS: 293 15:36:25 -1817.979382 12.2521 BFGS: 294 15:36:25 -1816.829558 12.2040 BFGS: 295 15:36:25 -1815.665021 12.1561 BFGS: 296 15:36:25 -1814.485301 11.8835 BFGS: 297 15:36:25 -1813.302125 11.8366 BFGS: 298 15:36:25 -1812.103757 11.7900 BFGS: 299 15:36:26 -1810.890528 11.7437 BFGS: 300 15:36:26 -1809.662503 11.6976 BFGS: 301 15:36:26 -1808.419424 11.6518 BFGS: 302 15:36:26 -1807.161853 11.6064 BFGS: 303 15:36:26 -1805.889673 11.5612 BFGS: 304 15:36:26 -1804.603100 11.5163 BFGS: 305 15:36:26 -1803.302298 11.4717 BFGS: 306 15:36:26 -1801.987618 11.2129 BFGS: 307 15:36:26 -1800.667937 11.1694 BFGS: 308 15:36:26 -1799.334157 11.1262 BFGS: 309 15:36:26 -1797.986560 11.0833 BFGS: 310 15:36:26 -1796.625413 11.0407 BFGS: 311 15:36:26 -1795.251174 10.9983 BFGS: 312 15:36:26 -1793.863612 10.9562 BFGS: 313 15:36:26 -1792.462770 11.1263 BFGS: 314 15:36:26 -1791.041547 10.8730 BFGS: 315 15:36:26 -1789.616079 10.8320 BFGS: 316 15:36:26 -1788.178388 10.7912 BFGS: 317 15:36:26 -1786.729158 10.7506 BFGS: 318 15:36:26 -1785.268342 10.7103 BFGS: 319 15:36:26 -1783.796466 10.6701 BFGS: 320 15:36:26 -1782.313432 10.6302 BFGS: 321 15:36:26 -1780.819491 10.5905 BFGS: 322 15:36:26 -1779.315196 10.5510 BFGS: 323 15:36:26 -1777.800314 10.5118 BFGS: 324 15:36:26 -1776.275444 10.4727 BFGS: 325 15:36:26 -1774.741196 10.4338 BFGS: 326 15:36:27 -1773.196772 10.3952 BFGS: 327 15:36:27 -1771.642743 10.3567 BFGS: 328 15:36:27 -1770.079823 10.3184 BFGS: 329 15:36:27 -1768.507819 10.2803 BFGS: 330 15:36:27 -1766.927083 10.2424 BFGS: 331 15:36:27 -1765.337722 10.2047 BFGS: 332 15:36:27 -1763.740318 10.1671 BFGS: 333 15:36:27 -1762.134388 10.1433 BFGS: 334 15:36:27 -1760.521014 10.1254 BFGS: 335 15:36:27 -1758.899997 10.1075 BFGS: 336 15:36:27 -1757.271412 10.0897 BFGS: 337 15:36:27 -1755.635236 10.0720 BFGS: 338 15:36:27 -1753.992063 10.0544 BFGS: 339 15:36:27 -1752.341950 10.0368 BFGS: 340 15:36:27 -1750.685083 10.0194 BFGS: 341 15:36:27 -1749.021879 10.0021 BFGS: 342 15:36:27 -1747.352421 9.9850 BFGS: 343 15:36:27 -1745.676169 10.1804 BFGS: 344 15:36:27 -1743.990780 9.9501 BFGS: 345 15:36:27 -1742.305080 9.9327 BFGS: 346 15:36:27 -1740.614228 9.9156 BFGS: 347 15:36:27 -1738.918344 9.8988 BFGS: 348 15:36:27 -1737.217311 10.0930 BFGS: 349 15:36:27 -1735.507497 9.8650 BFGS: 350 15:36:27 -1733.799030 9.8483 BFGS: 351 15:36:27 -1732.086589 9.8320 BFGS: 352 15:36:27 -1730.370001 9.8161 BFGS: 353 15:36:27 -1728.649788 10.0096 BFGS: 354 15:36:27 -1726.921604 9.7841 BFGS: 355 15:36:27 -1725.196402 9.9769 BFGS: 356 15:36:28 -1723.463882 9.9603 BFGS: 357 15:36:28 -1721.728517 9.7364 BFGS: 358 15:36:28 -1719.996544 9.7216 BFGS: 359 15:36:28 -1718.261770 9.7073 BFGS: 360 15:36:28 -1716.525128 9.6934 BFGS: 361 15:36:28 -1714.786557 9.6799 BFGS: 362 15:36:28 -1713.046171 9.6668 BFGS: 363 15:36:28 -1711.304371 9.6541 BFGS: 364 15:36:28 -1709.561328 9.6418 BFGS: 365 15:36:28 -1707.817279 9.6300 BFGS: 366 15:36:28 -1706.076899 9.6185 BFGS: 367 15:36:28 -1704.343305 9.6075 BFGS: 368 15:36:28 -1702.618046 9.8013 BFGS: 369 15:36:28 -1700.897688 9.5855 BFGS: 370 15:36:28 -1699.185827 9.7790 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15:40:00 -1229.374395 0.6216 BFGS: 9809 15:40:01 -1229.427993 0.6220 BFGS: 9810 15:40:01 -1229.818927 0.7401 BFGS: 9811 15:40:01 -1229.642818 0.7387 BFGS: 9812 15:40:01 -1229.252002 0.6207 BFGS: 9813 15:40:01 -1229.471324 0.7374 BFGS: 9814 15:40:01 -1229.376909 0.6216 BFGS: 9815 15:40:01 -1229.430497 0.6220 BFGS: 9816 15:40:01 -1229.821431 0.7401 BFGS: 9817 15:40:01 -1229.645258 0.7387 BFGS: 9818 15:40:01 -1229.254441 0.6207 BFGS: 9819 15:40:01 -1229.473702 0.7374 BFGS: 9820 15:40:01 -1229.379282 0.6216 BFGS: 9821 15:40:01 -1229.432857 0.6221 BFGS: 9822 15:40:01 -1229.823793 0.7401 BFGS: 9823 15:40:01 -1229.647561 0.7388 BFGS: 9824 15:40:01 -1229.256745 0.6207 BFGS: 9825 15:40:01 -1229.475949 0.7375 BFGS: 9826 15:40:01 -1229.381521 0.6217 BFGS: 9827 15:40:01 -1229.435087 0.6221 BFGS: 9828 15:40:01 -1229.826023 0.7401 BFGS: 9829 15:40:01 -1229.649737 0.7388 BFGS: 9830 15:40:01 -1229.258918 0.6207 BFGS: 9831 15:40:01 -1229.478069 0.7375 BFGS: 9832 15:40:01 -1229.383633 0.6217 BFGS: 9833 15:40:01 -1229.437190 0.6221 BFGS: 9834 15:40:01 -1229.828128 0.7401 BFGS: 9835 15:40:01 -1229.651788 0.7388 BFGS: 9836 15:40:01 -1229.260970 0.6208 BFGS: 9837 15:40:01 -1229.480070 0.7375 BFGS: 9838 15:40:01 -1229.385627 0.6217 BFGS: 9839 15:40:01 -1229.439176 0.6221 BFGS: 9840 15:40:01 -1229.830114 0.7401 BFGS: 9841 15:40:01 -1229.653727 0.7388 BFGS: 9842 15:40:01 -1229.262905 0.6208 BFGS: 9843 15:40:01 -1229.481958 0.7375 BFGS: 9844 15:40:01 -1229.387511 0.6217 BFGS: 9845 15:40:01 -1229.441051 0.6221 BFGS: 9846 15:40:01 -1229.831990 0.7402 BFGS: 9847 15:40:01 -1229.655554 0.7388 BFGS: 9848 15:40:01 -1229.264735 0.6208 BFGS: 9849 15:40:01 -1229.483741 0.7375 BFGS: 9850 15:40:01 -1229.389289 0.6217 BFGS: 9851 15:40:01 -1229.442820 0.6221 BFGS: 9852 15:40:01 -1229.833761 0.7402 BFGS: 9853 15:40:01 -1229.657281 0.7388 BFGS: 9854 15:40:01 -1229.265971 0.7359 BFGS: 9855 15:40:01 -1228.875387 0.6178 BFGS: 9856 15:40:01 -1229.104836 0.6196 BFGS: 9857 15:40:01 -1229.495549 0.7376 BFGS: 9858 15:40:01 -1229.328416 0.6213 BFGS: 9859 15:40:02 -1229.423151 0.6220 BFGS: 9860 15:40:02 -1229.814082 0.7400 BFGS: 9861 15:40:02 -1229.638116 0.7387 BFGS: 9862 15:40:02 -1229.247306 0.6207 BFGS: 9863 15:40:02 -1229.467250 0.6223 BFGS: 9864 15:40:02 -1229.858216 0.7404 BFGS: 9865 15:40:02 -1229.681093 0.7390 BFGS: 9866 15:40:02 -1229.290250 0.6210 BFGS: 9867 15:40:02 -1229.508612 0.7377 BFGS: 9868 15:40:02 -1229.414071 0.6219 BFGS: 9869 15:40:02 -1229.467005 0.7374 BFGS: 9870 15:40:02 -1229.444190 0.6221 BFGS: 9871 15:40:02 -1229.457305 0.6222 BFGS: 9872 15:40:02 -1229.848250 0.7403 BFGS: 9873 15:40:02 -1229.671410 0.7389 BFGS: 9874 15:40:02 -1229.280587 0.6209 BFGS: 9875 15:40:02 -1229.499202 0.7376 BFGS: 9876 15:40:02 -1229.404700 0.6218 BFGS: 9877 15:40:02 -1229.458164 0.6222 BFGS: 9878 15:40:02 -1229.849111 0.7403 BFGS: 9879 15:40:02 -1229.672250 0.7389 BFGS: 9880 15:40:02 -1229.281423 0.6209 BFGS: 9881 15:40:02 -1229.500022 0.7376 BFGS: 9882 15:40:02 -1229.405517 0.6218 BFGS: 9883 15:40:02 -1229.458977 0.6223 BFGS: 9884 15:40:02 -1229.849928 0.7403 BFGS: 9885 15:40:02 -1229.673046 0.7390 BFGS: 9886 15:40:02 -1229.281728 0.7360 BFGS: 9887 15:40:02 -1228.891140 0.6180 BFGS: 9888 15:40:02 -1229.119713 0.7347 BFGS: 9889 15:40:02 -1229.026774 0.6190 BFGS: 9890 15:40:02 -1229.081752 0.6194 BFGS: 9891 15:40:02 -1229.472432 0.7374 BFGS: 9892 15:40:02 -1229.305933 0.6211 BFGS: 9893 15:40:02 -1229.400575 0.6218 BFGS: 9894 15:40:02 -1229.791479 0.7399 BFGS: 9895 15:40:02 -1229.616134 0.7385 BFGS: 9896 15:40:02 -1229.225353 0.6205 BFGS: 9897 15:40:02 -1229.445874 0.6222 BFGS: 9898 15:40:02 -1229.836813 0.7402 BFGS: 9899 15:40:02 -1229.660278 0.7389 BFGS: 9900 15:40:02 -1229.269459 0.6208 BFGS: 9901 15:40:02 -1229.488371 0.7375 BFGS: 9902 15:40:02 -1229.393905 0.6218 BFGS: 9903 15:40:02 -1229.447420 0.6222 BFGS: 9904 15:40:02 -1229.838363 0.7402 BFGS: 9905 15:40:02 -1229.661788 0.7389 BFGS: 9906 15:40:02 -1229.270968 0.6208 BFGS: 9907 15:40:02 -1229.489841 0.7376 BFGS: 9908 15:40:02 -1229.395372 0.6218 BFGS: 9909 15:40:02 -1229.448881 0.6222 BFGS: 9910 15:40:03 -1229.839824 0.7402 BFGS: 9911 15:40:03 -1229.663213 0.7389 BFGS: 9912 15:40:03 -1229.271902 0.7359 BFGS: 9913 15:40:03 -1228.880825 0.7329 BFGS: 9914 15:40:03 -1228.490023 0.7300 BFGS: 9915 15:40:03 -1228.099921 0.6120 BFGS: 9916 15:40:03 -1228.349121 0.6139 BFGS: 9917 15:40:03 -1228.739836 0.6168 BFGS: 9918 15:40:03 -1229.130806 0.6198 BFGS: 9919 15:40:03 -1229.521533 0.7378 BFGS: 9920 15:40:03 -1229.353749 0.6215 BFGS: 9921 15:40:03 -1229.448573 0.6222 BFGS: 9922 15:40:03 -1229.839526 0.7402 BFGS: 9923 15:40:03 -1229.662920 0.7389 BFGS: 9924 15:40:03 -1229.272096 0.6208 BFGS: 9925 15:40:03 -1229.490945 0.7376 BFGS: 9926 15:40:03 -1229.396469 0.6218 BFGS: 9927 15:40:03 -1229.449976 0.6222 BFGS: 9928 15:40:03 -1229.840929 0.7402 BFGS: 9929 15:40:03 -1229.664290 0.7389 BFGS: 9930 15:40:03 -1229.273458 0.6208 BFGS: 9931 15:40:03 -1229.492279 0.7376 BFGS: 9932 15:40:03 -1229.397798 0.6218 BFGS: 9933 15:40:03 -1229.451300 0.6222 BFGS: 9934 15:40:03 -1229.842253 0.7402 BFGS: 9935 15:40:03 -1229.665582 0.7389 BFGS: 9936 15:40:03 -1229.274260 0.7359 BFGS: 9937 15:40:03 -1228.883668 0.6179 BFGS: 9938 15:40:03 -1229.112450 0.7347 BFGS: 9939 15:40:03 -1229.019545 0.6189 BFGS: 9940 15:40:03 -1229.074552 0.6193 BFGS: 9941 15:40:03 -1229.465726 0.6223 BFGS: 9942 15:40:03 -1229.856681 0.7403 BFGS: 9943 15:40:03 -1229.679636 0.7390 BFGS: 9944 15:40:03 -1229.288808 0.6210 BFGS: 9945 15:40:03 -1229.507235 0.7377 BFGS: 9946 15:40:03 -1229.412706 0.6219 BFGS: 9947 15:40:03 -1229.466137 0.6223 BFGS: 9948 15:40:03 -1229.857098 0.7404 BFGS: 9949 15:40:03 -1229.680044 0.7390 BFGS: 9950 15:40:03 -1229.289207 0.6210 BFGS: 9951 15:40:03 -1229.507630 0.7377 BFGS: 9952 15:40:03 -1229.412611 0.7370 BFGS: 9953 15:40:03 -1229.021930 0.6189 BFGS: 9954 15:40:03 -1229.247670 0.6207 BFGS: 9955 15:40:03 -1229.638485 0.7387 BFGS: 9956 15:40:03 -1229.467156 0.7374 BFGS: 9957 15:40:03 -1229.076446 0.6194 BFGS: 9958 15:40:03 -1229.300789 0.6211 BFGS: 9959 15:40:03 -1229.691644 0.7391 BFGS: 9960 15:40:03 -1229.518918 0.7378 BFGS: 9961 15:40:04 -1229.127684 0.7348 BFGS: 9962 15:40:04 -1228.737182 0.6168 BFGS: 9963 15:40:04 -1228.969685 0.7336 BFGS: 9964 15:40:04 -1228.877504 0.6179 BFGS: 9965 15:40:04 -1228.932972 0.6183 BFGS: 9966 15:40:04 -1229.324081 0.6212 BFGS: 9967 15:40:04 -1229.714950 0.7393 BFGS: 9968 15:40:04 -1229.541615 0.7380 BFGS: 9969 15:40:04 -1229.150865 0.6199 BFGS: 9970 15:40:04 -1229.373307 0.6216 BFGS: 9971 15:40:04 -1229.764211 0.7396 BFGS: 9972 15:40:04 -1229.589581 0.7383 BFGS: 9973 15:40:04 -1229.198309 0.7353 BFGS: 9974 15:40:04 -1228.807762 0.6173 BFGS: 9975 15:40:04 -1229.038970 0.6191 BFGS: 9976 15:40:04 -1229.429654 0.7371 BFGS: 9977 15:40:04 -1229.264269 0.6208 BFGS: 9978 15:40:04 -1229.358754 0.6215 BFGS: 9979 15:40:04 -1229.749646 0.7395 BFGS: 9980 15:40:04 -1229.575399 0.7382 BFGS: 9981 15:40:04 -1229.184629 0.6202 BFGS: 9982 15:40:04 -1229.406210 0.6219 BFGS: 9983 15:40:04 -1229.797135 0.7399 BFGS: 9984 15:40:04 -1229.621642 0.7386 BFGS: 9985 15:40:04 -1229.230837 0.6205 BFGS: 9986 15:40:04 -1229.450753 0.7373 BFGS: 9987 15:40:04 -1229.356416 0.6215 BFGS: 9988 15:40:04 -1229.410104 0.6219 BFGS: 9989 15:40:04 -1229.801026 0.7399 BFGS: 9990 15:40:04 -1229.625436 0.7386 BFGS: 9991 15:40:04 -1229.234632 0.6206 BFGS: 9992 15:40:04 -1229.454937 0.6222 BFGS: 9993 15:40:04 -1229.845895 0.7403 BFGS: 9994 15:40:04 -1229.669129 0.7389 BFGS: 9995 15:40:04 -1229.278292 0.6209 BFGS: 9996 15:40:04 -1229.496994 0.7376 BFGS: 9997 15:40:04 -1229.402497 0.6218 BFGS: 9998 15:40:04 -1229.455978 0.6222 BFGS: 9999 15:40:04 -1229.846934 0.7403 BFGS: 10000 15:40:04 -1229.670145 0.7389 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.2766538786749746 eV/Angstrom Maximum stress component: 0.005330554082868538 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'] basis = [[0.33333333 0.66666667 0.46473923] [0.66666666 0.33333334 0.53526077] [0.33333333 0.66666667 0.77663828] [0.66666666 0.33333334 0.22336172] [0.08397585 0.91602415 0.38470452] [0.08397585 0.16795171 0.38470452] [0.83204829 0.91602415 0.38470452] [0.91602415 0.08397585 0.61529548] [0.1679517 0.08397585 0.61529548] [0.91602415 0.8320483 0.61529548] [0.25691467 0.74308533 0.04900105] [0.25691467 0.51382936 0.04900105] [0.48617064 0.74308533 0.04900105] [0.74308532 0.25691468 0.95099895] [0.51382935 0.25691468 0.95099895] [0.74308532 0.48617065 0.95099895] [0.08395336 0.91604664 0.11786908] [0.08395336 0.16790673 0.11786908] [0.83209327 0.91604664 0.11786908] [0.91604663 0.08395337 0.88213092] [0.16790673 0.08395337 0.88213092] [0.91604663 0.83209327 0.88213092] [0.66921082 0.11331693 0.70883762] [0.88668307 0.55589389 0.70883762] [0.44410611 0.33078918 0.70883762] [0.11331693 0.66921082 0.29116238] [0.55589389 0.88668307 0.29116238] [0.33078918 0.44410611 0.29116238] [0.33078918 0.88668307 0.29116238] [0.11331693 0.44410611 0.29116238] [0.55589389 0.66921082 0.29116238] [0.88668307 0.33078918 0.70883762] [0.44410611 0.11331693 0.70883762] [0.66921082 0.55589389 0.70883762] [0.69088167 0.58341461 0.40578788] [0.41658539 0.10746708 0.40578788] [0.89253292 0.30911833 0.40578788] [0.5834146 0.69088168 0.59421212] [0.10746707 0.4165854 0.59421212] [0.30911832 0.89253293 0.59421212] [0.30911832 0.4165854 0.59421212] [0.5834146 0.89253293 0.59421212] [0.10746707 0.69088168 0.59421212] [0.41658539 0.30911833 0.40578788] [0.89253292 0.58341461 0.40578788] [0.69088167 0.10746708 0.40578788] [0.68943968 0.07049007 0.12090204] [0.92950993 0.61894962 0.12090204] [0.38105038 0.31056032 0.12090204] [0.07049006 0.68943968 0.87909796] [0.61894961 0.92950994 0.87909796] [0.31056032 0.38105039 0.87909796] [0.31056032 0.92950994 0.87909796] [0.07049006 0.38105039 0.87909796] [0.61894961 0.68943968 0.87909796] [0.92950993 0.31056032 0.12090204] [0.38105038 0.07049007 0.12090204] [0.68943968 0.61894962 0.12090204]] cellpar = Cell([[23.997757446759103, 2.435024406299001e-16, 4.863667843606982e-36], [-11.998878723379551, 20.782667582750584, -2.6108474723434047e-36], [-2.1241682344315663e-35, -1.324694282573156e-35, 19.335214898902187]]) forces = [[-1.87712142e-37 -1.17062856e-37 1.70864743e-01] [ 1.87712142e-37 1.17062856e-37 -1.70864743e-01] [ 3.03932169e-37 1.89541111e-37 -2.76653879e-01] [-3.03932169e-37 -1.89541111e-37 2.76653879e-01] [-2.69206020e-03 1.55426168e-03 -8.66872531e-04] [ 6.43600466e-20 -3.10852336e-03 -8.66872531e-04] [ 2.69206020e-03 1.55426168e-03 -8.66872531e-04] [ 2.69206020e-03 -1.55426168e-03 8.66872531e-04] [-2.69206020e-03 -1.55426168e-03 8.66872531e-04] [-6.43600466e-20 3.10852336e-03 8.66872531e-04] [ 3.66648361e-02 -2.11684530e-02 -2.58813588e-02] [-3.66909030e-18 4.23369059e-02 -2.58813588e-02] [-3.66648361e-02 -2.11684530e-02 -2.58813588e-02] [-3.66648361e-02 2.11684530e-02 2.58813588e-02] [ 3.66648361e-02 2.11684530e-02 2.58813588e-02] [ 1.99643344e-19 -4.23369059e-02 2.58813588e-02] [ 1.74001560e-03 -1.00459847e-03 1.15079721e-01] [ 5.34792997e-21 2.00919695e-03 1.15079721e-01] [-1.74001560e-03 -1.00459847e-03 1.15079721e-01] [-1.74001560e-03 1.00459847e-03 -1.15079721e-01] [ 1.74001560e-03 1.00459847e-03 -1.15079721e-01] [ 4.88773748e-20 -2.00919695e-03 -1.15079721e-01] [-1.30291452e-02 -3.06973784e-02 1.27639010e-02] [ 3.30992821e-02 4.06511849e-03 1.27639010e-02] [-2.00701369e-02 2.66322599e-02 1.27639010e-02] [-2.00701369e-02 -2.66322599e-02 -1.27639010e-02] [-1.30291452e-02 3.06973784e-02 -1.27639010e-02] [ 3.30992821e-02 -4.06511849e-03 -1.27639010e-02] [ 1.30291452e-02 3.06973784e-02 -1.27639010e-02] [-3.30992821e-02 -4.06511849e-03 -1.27639010e-02] [ 2.00701369e-02 -2.66322599e-02 -1.27639010e-02] [ 2.00701369e-02 2.66322599e-02 1.27639010e-02] [ 1.30291452e-02 -3.06973784e-02 1.27639010e-02] [-3.30992821e-02 4.06511849e-03 1.27639010e-02] [ 1.06898095e-02 2.02177031e-02 -1.15351875e-01] [-2.28539492e-02 -8.51204900e-04 -1.15351875e-01] [ 1.21641397e-02 -1.93664982e-02 -1.15351875e-01] [ 1.21641397e-02 1.93664982e-02 1.15351875e-01] [ 1.06898095e-02 -2.02177031e-02 1.15351875e-01] [-2.28539492e-02 8.51204900e-04 1.15351875e-01] [-1.06898095e-02 -2.02177031e-02 1.15351875e-01] [ 2.28539492e-02 8.51204900e-04 1.15351875e-01] [-1.21641397e-02 1.93664982e-02 1.15351875e-01] [-1.21641397e-02 -1.93664982e-02 -1.15351875e-01] [-1.06898095e-02 2.02177031e-02 -1.15351875e-01] [ 2.28539492e-02 -8.51204900e-04 -1.15351875e-01] [-2.37979565e-05 2.11491168e-03 -6.40834264e-02] [-1.81966826e-03 -1.07806547e-03 -6.40834264e-02] [ 1.84346622e-03 -1.03684620e-03 -6.40834264e-02] [ 1.84346622e-03 1.03684620e-03 6.40834264e-02] [-2.37979565e-05 -2.11491168e-03 6.40834264e-02] [-1.81966826e-03 1.07806547e-03 6.40834264e-02] [ 2.37979565e-05 -2.11491168e-03 6.40834264e-02] [ 1.81966826e-03 1.07806547e-03 6.40834264e-02] [-1.84346622e-03 1.03684620e-03 6.40834264e-02] [-1.84346622e-03 -1.03684620e-03 -6.40834264e-02] [ 2.37979565e-05 2.11491168e-03 -6.40834264e-02] [ 1.81966826e-03 -1.07806547e-03 -6.40834264e-02]] stress = [ 1.13820797e-03 1.13820797e-03 -5.33055408e-03 -3.51316671e-25 -6.08498323e-25 -2.55497366e-20] energy per atom = -21.20120939542058 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0