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 14:42:50 -1943.369468 34.513392 BFGS: 1 14:42:50 -1955.544886 34.184818 BFGS: 2 14:42:50 -1962.744561 33.932691 BFGS: 3 14:42:50 -1967.623265 33.719189 BFGS: 4 14:42:50 -1971.067371 33.531895 BFGS: 5 14:42:50 -1973.582932 33.360996 BFGS: 6 14:42:50 -1975.445443 33.201110 BFGS: 7 14:42:50 -1976.822386 33.049051 BFGS: 8 14:42:50 -1977.824584 32.902830 BFGS: 9 14:42:50 -1978.529300 32.761141 BFGS: 10 14:42:50 -1978.992633 32.623106 BFGS: 11 14:42:50 -1979.257211 32.488099 BFGS: 12 14:42:50 -1979.356071 32.355651 BFGS: 13 14:42:50 -1979.316458 32.917371 BFGS: 14 14:42:50 -1979.177741 32.095212 BFGS: 15 14:42:50 -1979.362970 31.962781 BFGS: 16 14:42:50 -1979.395960 31.832847 BFGS: 17 14:42:50 -1979.302819 31.705041 BFGS: 18 14:42:50 -1979.105638 31.579112 BFGS: 19 14:42:50 -1978.824800 32.137997 BFGS: 20 14:42:50 -1978.497547 31.330153 BFGS: 21 14:42:50 -1978.469061 31.884155 BFGS: 22 14:42:50 -1978.314806 31.078142 BFGS: 23 14:42:50 -1978.445974 31.628520 BFGS: 24 14:42:51 -1978.393172 30.825270 BFGS: 25 14:42:51 -1978.622272 30.698204 BFGS: 26 14:42:51 -1978.725764 30.573074 BFGS: 27 14:42:51 -1978.743956 31.121220 BFGS: 28 14:42:51 -1978.618922 30.326908 BFGS: 29 14:42:51 -1978.798715 30.202949 BFGS: 30 14:42:51 -1978.913579 30.080231 BFGS: 31 14:42:51 -1978.997453 29.219055 BFGS: 32 14:42:51 -1979.448011 29.096897 BFGS: 33 14:42:51 -1979.887858 28.975493 BFGS: 34 14:42:51 -1980.336042 29.589759 BFGS: 35 14:42:51 -1980.542370 28.735772 BFGS: 36 14:42:51 -1981.133692 28.615332 BFGS: 37 14:42:51 -1981.710940 28.495881 BFGS: 38 14:42:51 -1982.274111 28.377455 BFGS: 39 14:42:51 -1982.821451 28.260105 BFGS: 40 14:42:51 -1983.351288 28.143823 BFGS: 41 14:42:51 -1983.860351 28.028641 BFGS: 42 14:42:51 -1984.346307 27.914500 BFGS: 43 14:42:52 -1984.805778 27.801431 BFGS: 44 14:42:52 -1985.234842 27.689833 BFGS: 45 14:42:52 -1985.630155 27.579850 BFGS: 46 14:42:52 -1985.989933 27.471425 BFGS: 47 14:42:52 -1986.312237 27.364561 BFGS: 48 14:42:52 -1986.596226 27.975048 BFGS: 49 14:42:53 -1986.641034 27.155448 BFGS: 50 14:42:53 -1986.952479 27.052399 BFGS: 51 14:42:53 -1987.207308 26.950940 BFGS: 52 14:42:53 -1987.406761 26.851023 BFGS: 53 14:42:53 -1987.552718 26.752613 BFGS: 54 14:42:53 -1987.646522 26.655676 BFGS: 55 14:42:53 -1987.690210 26.560130 BFGS: 56 14:42:54 -1987.685822 26.465928 BFGS: 57 14:42:54 -1987.635477 27.077905 BFGS: 58 14:42:54 -1987.401242 26.280023 BFGS: 59 14:42:54 -1987.371006 26.188816 BFGS: 60 14:42:54 -1987.285283 26.800314 BFGS: 61 14:42:54 -1987.008468 26.008505 BFGS: 62 14:42:55 -1986.925302 25.920177 BFGS: 63 14:42:55 -1986.780104 26.531244 BFGS: 64 14:42:55 -1986.443724 25.745282 BFGS: 65 14:42:55 -1986.292856 25.659714 BFGS: 66 14:42:55 -1986.075987 25.575183 BFGS: 67 14:42:56 -1985.800779 26.185743 BFGS: 68 14:42:56 -1985.355786 25.407358 BFGS: 69 14:42:56 -1985.084632 25.325341 BFGS: 70 14:42:56 -1984.752552 25.244221 BFGS: 71 14:42:57 -1984.367503 25.163983 BFGS: 72 14:42:57 -1983.936233 25.084603 BFGS: 73 14:42:57 -1983.464944 25.694181 BFGS: 74 14:42:57 -1982.866464 24.926120 BFGS: 75 14:42:57 -1982.426465 24.848726 BFGS: 76 14:42:57 -1981.942506 24.771969 BFGS: 77 14:42:58 -1981.420646 24.695861 BFGS: 78 14:42:58 -1980.866516 24.620398 BFGS: 79 14:42:58 -1980.284332 24.545596 BFGS: 80 14:42:58 -1979.678723 24.471432 BFGS: 81 14:42:58 -1979.052451 24.397890 BFGS: 82 14:42:58 -1978.409210 24.324937 BFGS: 83 14:42:58 -1977.751297 24.252559 BFGS: 84 14:42:59 -1977.081587 24.180732 BFGS: 85 14:42:59 -1976.401935 24.109422 BFGS: 86 14:42:59 -1975.714449 24.038621 BFGS: 87 14:42:59 -1975.020701 23.968324 BFGS: 88 14:42:59 -1974.322820 24.574082 BFGS: 89 14:42:59 -1973.540793 23.826735 BFGS: 90 14:42:59 -1972.903713 23.757554 BFGS: 91 14:42:59 -1972.253791 23.688584 BFGS: 92 14:42:59 -1971.594152 23.619861 BFGS: 93 14:43:00 -1970.926194 23.551438 BFGS: 94 14:43:00 -1970.252200 23.483304 BFGS: 95 14:43:00 -1969.572600 23.415504 BFGS: 96 14:43:00 -1968.890399 24.017763 BFGS: 97 14:43:00 -1968.116016 23.278503 BFGS: 98 14:43:00 -1967.479084 23.211438 BFGS: 99 14:43:00 -1966.831728 23.144405 BFGS: 100 14:43:00 -1966.175760 23.077500 BFGS: 101 14:43:00 -1965.513379 23.010687 BFGS: 102 14:43:00 -1964.846210 23.609598 BFGS: 103 14:43:00 -1964.081313 22.875493 BFGS: 104 14:43:00 -1963.447518 23.473305 BFGS: 105 14:43:00 -1962.707101 22.740877 BFGS: 106 14:43:00 -1962.091993 22.674696 BFGS: 107 14:43:01 -1961.460600 22.608366 BFGS: 108 14:43:01 -1960.815177 22.541990 BFGS: 109 14:43:01 -1960.157798 22.475596 BFGS: 110 14:43:01 -1959.489761 22.409242 BFGS: 111 14:43:01 -1958.812246 22.342903 BFGS: 112 14:43:01 -1958.126186 22.276634 BFGS: 113 14:43:01 -1957.432859 22.210378 BFGS: 114 14:43:01 -1956.732548 22.144187 BFGS: 115 14:43:01 -1956.026913 22.734252 BFGS: 116 14:43:01 -1955.226247 22.010478 BFGS: 117 14:43:01 -1954.540731 22.599602 BFGS: 118 14:43:01 -1953.753507 21.877659 BFGS: 119 14:43:01 -1953.075299 21.812361 BFGS: 120 14:43:01 -1952.381888 22.399262 BFGS: 121 14:43:01 -1951.585640 21.679815 BFGS: 122 14:43:01 -1950.893377 21.614712 BFGS: 123 14:43:02 -1950.181262 21.549422 BFGS: 124 14:43:02 -1949.451088 21.484033 BFGS: 125 14:43:02 -1948.704071 21.418644 BFGS: 126 14:43:02 -1947.941496 21.353286 BFGS: 127 14:43:02 -1947.165795 21.935182 BFGS: 128 14:43:02 -1946.302396 21.221737 BFGS: 129 14:43:02 -1945.532958 21.157336 BFGS: 130 14:43:02 -1944.746361 21.737713 BFGS: 131 14:43:02 -1943.871666 21.027279 BFGS: 132 14:43:02 -1943.085777 20.963528 BFGS: 133 14:43:02 -1942.279147 20.899655 BFGS: 134 14:43:02 -1941.453877 20.835764 BFGS: 135 14:43:02 -1940.611355 20.771945 BFGS: 136 14:43:02 -1939.753312 20.708203 BFGS: 137 14:43:02 -1938.880685 20.644601 BFGS: 138 14:43:02 -1937.994757 20.581172 BFGS: 139 14:43:02 -1937.096304 20.517920 BFGS: 140 14:43:02 -1936.186580 20.454857 BFGS: 141 14:43:02 -1935.266322 20.391996 BFGS: 142 14:43:03 -1934.336136 20.329351 BFGS: 143 14:43:03 -1933.397136 20.266930 BFGS: 144 14:43:03 -1932.449217 20.204749 BFGS: 145 14:43:03 -1931.493899 20.142793 BFGS: 146 14:43:03 -1930.531477 20.081027 BFGS: 147 14:43:03 -1929.562041 20.019587 BFGS: 148 14:43:03 -1928.585953 19.958438 BFGS: 149 14:43:03 -1927.604270 19.897562 BFGS: 150 14:43:03 -1926.617301 19.836931 BFGS: 151 14:43:03 -1925.625082 19.776622 BFGS: 152 14:43:03 -1924.628535 19.716600 BFGS: 153 14:43:03 -1923.627591 19.656878 BFGS: 154 14:43:03 -1922.624129 20.224781 BFGS: 155 14:43:03 -1921.579520 20.164202 BFGS: 156 14:43:04 -1920.531410 19.478029 BFGS: 157 14:43:04 -1919.554414 19.420239 BFGS: 158 14:43:04 -1918.568410 19.362559 BFGS: 159 14:43:04 -1917.574892 19.305029 BFGS: 160 14:43:04 -1916.574881 19.247676 BFGS: 161 14:43:04 -1915.569052 19.190592 BFGS: 162 14:43:04 -1914.558108 19.133759 BFGS: 163 14:43:04 -1913.543013 19.077185 BFGS: 164 14:43:04 -1912.524193 19.020879 BFGS: 165 14:43:04 -1911.502449 18.964827 BFGS: 166 14:43:04 -1910.478067 18.909077 BFGS: 167 14:43:04 -1909.451549 18.853613 BFGS: 168 14:43:04 -1908.423066 18.798439 BFGS: 169 14:43:04 -1907.393328 18.743557 BFGS: 170 14:43:05 -1906.362690 18.688940 BFGS: 171 14:43:05 -1905.331335 18.634640 BFGS: 172 14:43:05 -1904.299395 18.580650 BFGS: 173 14:43:05 -1903.267335 18.526934 BFGS: 174 14:43:05 -1902.235169 18.473552 BFGS: 175 14:43:05 -1901.203351 18.420459 BFGS: 176 14:43:05 -1900.171899 18.367665 BFGS: 177 14:43:05 -1899.141395 18.315159 BFGS: 178 14:43:05 -1898.111519 18.262964 BFGS: 179 14:43:05 -1897.082638 18.211113 BFGS: 180 14:43:05 -1896.054730 18.159574 BFGS: 181 14:43:05 -1895.028082 18.108325 BFGS: 182 14:43:05 -1894.003475 18.057399 BFGS: 183 14:43:05 -1892.979908 18.006784 BFGS: 184 14:43:05 -1891.958119 17.956491 BFGS: 185 14:43:05 -1890.938733 17.906497 BFGS: 186 14:43:05 -1889.921137 17.856804 BFGS: 187 14:43:05 -1888.905852 17.807446 BFGS: 188 14:43:05 -1887.892738 17.758402 BFGS: 189 14:43:05 -1886.882499 17.709651 BFGS: 190 14:43:05 -1885.875057 17.661229 BFGS: 191 14:43:06 -1884.870261 17.613125 BFGS: 192 14:43:06 -1883.868780 17.565333 BFGS: 193 14:43:06 -1882.870810 17.517818 BFGS: 194 14:43:06 -1881.876234 17.470649 BFGS: 195 14:43:06 -1880.885448 17.423793 BFGS: 196 14:43:06 -1879.898984 17.377244 BFGS: 197 14:43:06 -1878.916751 17.330993 BFGS: 198 14:43:06 -1877.939173 17.285056 BFGS: 199 14:43:06 -1876.967073 17.239377 BFGS: 200 14:43:06 -1876.000038 17.194033 BFGS: 201 14:43:06 -1875.038853 17.148975 BFGS: 202 14:43:06 -1874.084263 17.104189 BFGS: 203 14:43:06 -1873.136174 17.059668 BFGS: 204 14:43:06 -1872.195710 17.015391 BFGS: 205 14:43:06 -1871.263187 16.971322 BFGS: 206 14:43:06 -1870.339041 16.927477 BFGS: 207 14:43:06 -1869.424070 16.883785 BFGS: 208 14:43:06 -1868.518457 16.840236 BFGS: 209 14:43:06 -1867.622675 16.796781 BFGS: 210 14:43:07 -1866.736259 16.753364 BFGS: 211 14:43:07 -1865.857516 16.709819 BFGS: 212 14:43:07 -1864.986930 16.666157 BFGS: 213 14:43:07 -1864.124427 16.622406 BFGS: 214 14:43:07 -1863.269783 16.578600 BFGS: 215 14:43:07 -1862.423807 16.534711 BFGS: 216 14:43:07 -1861.586395 16.490739 BFGS: 217 14:43:07 -1860.757716 16.446680 BFGS: 218 14:43:07 -1859.938114 16.402521 BFGS: 219 14:43:07 -1859.127721 16.358255 BFGS: 220 14:43:07 -1858.326684 16.313863 BFGS: 221 14:43:07 -1857.535068 16.269334 BFGS: 222 14:43:07 -1856.752917 16.224686 BFGS: 223 14:43:07 -1855.980351 16.179884 BFGS: 224 14:43:07 -1855.217416 16.134919 BFGS: 225 14:43:07 -1854.464596 16.089773 BFGS: 226 14:43:07 -1853.721389 16.044436 BFGS: 227 14:43:07 -1852.988237 15.998893 BFGS: 228 14:43:08 -1852.265014 15.953130 BFGS: 229 14:43:08 -1851.551842 15.907132 BFGS: 230 14:43:08 -1850.848540 15.860891 BFGS: 231 14:43:08 -1850.155331 15.814385 BFGS: 232 14:43:08 -1849.472467 15.767572 BFGS: 233 14:43:08 -1848.799322 15.720489 BFGS: 234 14:43:08 -1848.135838 15.673117 BFGS: 235 14:43:08 -1847.482230 15.625428 BFGS: 236 14:43:08 -1846.838395 15.577363 BFGS: 237 14:43:08 -1846.204221 15.528985 BFGS: 238 14:43:08 -1845.579610 15.480247 BFGS: 239 14:43:08 -1844.964066 15.431165 BFGS: 240 14:43:08 -1844.357621 15.381690 BFGS: 241 14:43:08 -1843.760256 15.331818 BFGS: 242 14:43:08 -1843.171442 15.281538 BFGS: 243 14:43:08 -1842.591128 15.230833 BFGS: 244 14:43:08 -1842.019112 15.179664 BFGS: 245 14:43:08 -1841.454909 15.128035 BFGS: 246 14:43:08 -1840.898019 15.075949 BFGS: 247 14:43:09 -1840.347690 15.023394 BFGS: 248 14:43:09 -1839.803841 14.970321 BFGS: 249 14:43:09 -1839.265513 14.916686 BFGS: 250 14:43:09 -1838.731764 14.862369 BFGS: 251 14:43:09 -1838.207646 14.808082 BFGS: 252 14:43:09 -1837.692635 14.753963 BFGS: 253 14:43:09 -1837.186307 14.700110 BFGS: 254 14:43:09 -1836.687767 14.646633 BFGS: 255 14:43:09 -1836.196389 14.593586 BFGS: 256 14:43:09 -1835.710937 14.541012 BFGS: 257 14:43:09 -1835.230550 14.488970 BFGS: 258 14:43:09 -1834.754540 14.437459 BFGS: 259 14:43:09 -1834.281766 14.386480 BFGS: 260 14:43:10 -1833.811746 14.336018 BFGS: 261 14:43:10 -1833.343446 14.286053 BFGS: 262 14:43:10 -1832.876450 14.236532 BFGS: 263 14:43:10 -1832.409593 14.187466 BFGS: 264 14:43:10 -1831.942456 14.138796 BFGS: 265 14:43:10 -1831.474468 14.090485 BFGS: 266 14:43:10 -1831.005312 14.042490 BFGS: 267 14:43:10 -1830.533927 13.994767 BFGS: 268 14:43:10 -1830.059995 13.947299 BFGS: 269 14:43:10 -1829.583039 13.900079 BFGS: 270 14:43:10 -1829.102723 13.853039 BFGS: 271 14:43:10 -1828.618375 13.806168 BFGS: 272 14:43:10 -1828.129725 13.759455 BFGS: 273 14:43:10 -1827.636160 13.712905 BFGS: 274 14:43:10 -1827.137323 13.666480 BFGS: 275 14:43:10 -1826.632877 13.620171 BFGS: 276 14:43:10 -1826.122713 13.573944 BFGS: 277 14:43:10 -1825.606113 13.527833 BFGS: 278 14:43:10 -1825.082933 13.481826 BFGS: 279 14:43:10 -1824.552545 13.435924 BFGS: 280 14:43:10 -1824.015057 13.390118 BFGS: 281 14:43:10 -1823.470110 13.344411 BFGS: 282 14:43:10 -1822.917381 13.298809 BFGS: 283 14:43:11 -1822.356613 13.253317 BFGS: 284 14:43:11 -1821.787709 13.207936 BFGS: 285 14:43:11 -1821.210456 13.162675 BFGS: 286 14:43:11 -1820.624719 13.117513 BFGS: 287 14:43:11 -1820.030489 13.072482 BFGS: 288 14:43:11 -1819.427324 13.027590 BFGS: 289 14:43:11 -1818.815379 12.982860 BFGS: 290 14:43:11 -1818.194192 12.938286 BFGS: 291 14:43:11 -1817.563886 12.893870 BFGS: 292 14:43:11 -1816.924489 12.849617 BFGS: 293 14:43:11 -1816.275912 12.805549 BFGS: 294 14:43:11 -1815.618176 12.761637 BFGS: 295 14:43:11 -1814.950844 12.483064 BFGS: 296 14:43:11 -1814.293753 12.439586 BFGS: 297 14:43:11 -1813.625579 12.396216 BFGS: 298 14:43:11 -1812.946793 12.352997 BFGS: 299 14:43:11 -1812.257662 12.309967 BFGS: 300 14:43:11 -1811.558160 12.267125 BFGS: 301 14:43:11 -1810.848962 12.224464 BFGS: 302 14:43:11 -1810.129855 12.182004 BFGS: 303 14:43:11 -1809.401176 12.139738 BFGS: 304 14:43:11 -1808.662974 12.097663 BFGS: 305 14:43:11 -1807.915717 12.055798 BFGS: 306 14:43:11 -1807.159356 12.014115 BFGS: 307 14:43:11 -1806.394119 11.972636 BFGS: 308 14:43:11 -1805.619970 11.931382 BFGS: 309 14:43:11 -1804.837036 11.890331 BFGS: 310 14:43:11 -1804.045619 11.849463 BFGS: 311 14:43:11 -1803.246008 11.808806 BFGS: 312 14:43:11 -1802.437992 11.768363 BFGS: 313 14:43:11 -1801.621983 11.728105 BFGS: 314 14:43:11 -1800.798116 11.688038 BFGS: 315 14:43:11 -1799.966430 11.648170 BFGS: 316 14:43:12 -1799.126829 11.608524 BFGS: 317 14:43:12 -1798.279671 11.569071 BFGS: 318 14:43:12 -1797.425231 11.529794 BFGS: 319 14:43:12 -1796.563342 11.490729 BFGS: 320 14:43:12 -1795.694061 11.451857 BFGS: 321 14:43:12 -1794.817776 11.413156 BFGS: 322 14:43:12 -1793.934624 11.374649 BFGS: 323 14:43:12 -1793.044552 11.336315 BFGS: 324 14:43:12 -1792.147758 11.298171 BFGS: 325 14:43:12 -1791.244130 11.260226 BFGS: 326 14:43:12 -1790.333823 11.222461 BFGS: 327 14:43:12 -1789.417409 11.184857 BFGS: 328 14:43:12 -1788.494248 11.147443 BFGS: 329 14:43:12 -1787.564870 11.110201 BFGS: 330 14:43:12 -1786.629166 11.073122 BFGS: 331 14:43:12 -1785.687383 11.036209 BFGS: 332 14:43:12 -1784.739626 10.999439 BFGS: 333 14:43:12 -1783.785650 10.962870 BFGS: 334 14:43:12 -1782.825633 10.926463 BFGS: 335 14:43:12 -1781.859691 10.890217 BFGS: 336 14:43:12 -1780.887893 10.854133 BFGS: 337 14:43:12 -1779.910370 10.818202 BFGS: 338 14:43:12 -1778.927116 10.782425 BFGS: 339 14:43:12 -1777.938143 10.746802 BFGS: 340 14:43:12 -1776.943709 10.711328 BFGS: 341 14:43:12 -1775.943832 10.675963 BFGS: 342 14:43:12 -1774.937998 10.640788 BFGS: 343 14:43:12 -1773.926865 10.605755 BFGS: 344 14:43:12 -1772.910179 10.570868 BFGS: 345 14:43:12 -1771.888016 10.536123 BFGS: 346 14:43:12 -1770.860425 10.501518 BFGS: 347 14:43:12 -1769.827518 10.467047 BFGS: 348 14:43:12 -1768.789192 10.432717 BFGS: 349 14:43:12 -1767.745391 10.398522 BFGS: 350 14:43:12 -1766.696076 10.176719 BFGS: 351 14:43:13 -1765.662147 10.143727 BFGS: 352 14:43:13 -1764.622136 10.110818 BFGS: 353 14:43:13 -1763.575991 10.077985 BFGS: 354 14:43:13 -1762.523778 10.045254 BFGS: 355 14:43:13 -1761.465771 10.012612 BFGS: 356 14:43:13 -1760.402141 10.164888 BFGS: 357 14:43:13 -1759.305149 10.131661 BFGS: 358 14:43:13 -1758.203255 10.098561 BFGS: 359 14:43:13 -1757.096153 9.882101 BFGS: 360 14:43:13 -1756.006654 9.850191 BFGS: 361 14:43:13 -1754.911674 9.818355 BFGS: 362 14:43:13 -1753.811586 9.786588 BFGS: 363 14:43:13 -1752.705840 9.754920 BFGS: 364 14:43:13 -1751.594700 9.723338 BFGS: 365 14:43:13 -1750.478016 9.691845 BFGS: 366 14:43:13 -1749.355985 9.660439 BFGS: 367 14:43:13 -1748.228262 9.629124 BFGS: 368 14:43:13 -1747.095258 9.597862 BFGS: 369 14:43:13 -1745.956418 9.566718 BFGS: 370 14:43:13 -1744.812034 9.535659 BFGS: 371 14:43:13 -1743.661859 9.504689 BFGS: 372 14:43:13 -1742.506145 9.473800 BFGS: 373 14:43:13 -1741.344580 9.442987 BFGS: 374 14:43:13 -1740.177560 9.412257 BFGS: 375 14:43:13 -1739.004548 9.381622 BFGS: 376 14:43:13 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14:43:51 -1226.739802 0.346197 BFGS: 1817 14:43:51 -1227.064377 0.348694 BFGS: 1818 14:43:51 -1227.391715 0.350709 BFGS: 1819 14:43:51 -1227.721405 0.352296 BFGS: 1820 14:43:51 -1228.053088 0.353499 BFGS: 1821 14:43:51 -1228.386480 0.354364 BFGS: 1822 14:43:51 -1228.721349 0.354921 BFGS: 1823 14:43:51 -1229.057448 0.355201 BFGS: 1824 14:43:52 -1229.394624 0.355230 BFGS: 1825 14:43:52 -1229.732692 0.355030 BFGS: 1826 14:43:52 -1230.071574 0.354619 BFGS: 1827 14:43:52 -1230.411079 0.354016 BFGS: 1828 14:43:52 -1230.751159 0.353235 BFGS: 1829 14:43:52 -1231.091714 0.352286 BFGS: 1830 14:43:52 -1231.432634 0.351181 BFGS: 1831 14:43:52 -1231.773887 0.349930 BFGS: 1832 14:43:52 -1232.115396 0.348539 BFGS: 1833 14:43:52 -1232.457076 0.347011 BFGS: 1834 14:43:52 -1232.798912 0.345357 BFGS: 1835 14:43:52 -1233.140510 0.343577 BFGS: 1836 14:43:52 -1233.482650 0.341610 BFGS: 1837 14:43:52 -1233.824720 0.339556 BFGS: 1838 14:43:52 -1234.166747 0.337394 BFGS: 1839 14:43:52 -1234.508338 0.335116 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-1229.828335 0.325011 BFGS: 1888 14:43:53 -1229.408287 0.324069 BFGS: 1889 14:43:53 -1228.986299 0.323032 BFGS: 1890 14:43:53 -1228.562344 0.321902 BFGS: 1891 14:43:53 -1228.136735 0.320680 BFGS: 1892 14:43:53 -1227.708643 0.319364 BFGS: 1893 14:43:53 -1227.278621 0.317958 BFGS: 1894 14:43:53 -1226.846659 0.316458 BFGS: 1895 14:43:53 -1226.412732 0.314863 BFGS: 1896 14:43:53 -1225.976889 0.313174 BFGS: 1897 14:43:53 -1225.539112 0.311382 BFGS: 1898 14:43:53 -1225.099426 0.309487 BFGS: 1899 14:43:53 -1224.657851 0.307484 BFGS: 1900 14:43:53 -1224.214406 0.305367 BFGS: 1901 14:43:53 -1223.769081 0.303129 BFGS: 1902 14:43:53 -1223.321958 0.300762 BFGS: 1903 14:43:53 -1222.873050 0.298260 BFGS: 1904 14:43:53 -1222.422316 0.295615 BFGS: 1905 14:43:53 -1221.969872 0.292818 BFGS: 1906 14:43:53 -1221.516048 0.289859 BFGS: 1907 14:43:53 -1221.059984 0.286715 BFGS: 1908 14:43:53 -1220.602316 0.283392 BFGS: 1909 14:43:53 -1220.143017 0.279874 BFGS: 1910 14:43:53 -1219.682153 0.276154 BFGS: 1911 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-1218.859868 0.039848 BFGS: 1983 14:43:55 -1218.861092 0.039847 BFGS: 1984 14:43:55 -1218.856944 0.039825 BFGS: 1985 14:43:55 -1218.851672 0.039801 BFGS: 1986 14:43:55 -1218.847977 0.039785 BFGS: 1987 14:43:55 -1218.845471 0.039776 BFGS: 1988 14:43:55 -1218.844525 0.039773 BFGS: 1989 14:43:55 -1218.843805 0.039772 BFGS: 1990 14:43:55 -1218.843906 0.039772 BFGS: 1991 14:43:55 -1218.844282 0.039775 BFGS: 1992 14:43:55 -1218.844319 0.039775 BFGS: 1993 14:43:55 -1218.844262 0.039775 BFGS: 1994 14:43:55 -1218.844195 0.039775 BFGS: 1995 14:43:55 -1218.844029 0.039774 BFGS: 1996 14:43:55 -1218.843993 0.039774 BFGS: 1997 14:43:55 -1218.843801 0.039772 BFGS: 1998 14:43:55 -1218.843628 0.039771 BFGS: 1999 14:43:55 -1218.843252 0.039769 BFGS: 2000 14:43:55 -1218.842707 0.039766 BFGS: 2001 14:43:55 -1218.841802 0.039760 BFGS: 2002 14:43:55 -1218.840380 0.039751 BFGS: 2003 14:43:55 -1218.838074 0.039737 BFGS: 2004 14:43:55 -1218.834338 0.039714 BFGS: 2005 14:43:55 -1218.828320 0.039676 BFGS: 2006 14:43:55 -1218.818639 0.039616 BFGS: 2007 14:43:55 -1218.803056 0.039519 BFGS: 2008 14:43:55 -1218.778052 0.039363 BFGS: 2009 14:43:55 -1218.738115 0.039114 BFGS: 2010 14:43:55 -1218.674629 0.038716 BFGS: 2011 14:43:55 -1218.575262 0.038087 BFGS: 2012 14:43:55 -1218.422906 0.037110 BFGS: 2013 14:43:55 -1218.196321 0.049738 BFGS: 2014 14:43:56 -1218.006913 0.121278 BFGS: 2015 14:43:56 -1218.054365 0.119653 BFGS: 2016 14:43:56 -1218.128417 0.118790 BFGS: 2017 14:43:56 -1218.214242 0.118280 BFGS: 2018 14:43:56 -1218.306206 0.120898 BFGS: 2019 14:43:56 -1218.401539 0.127841 BFGS: 2020 14:43:56 -1218.499078 0.134085 BFGS: 2021 14:43:56 -1218.597913 0.139893 BFGS: 2022 14:43:56 -1218.697507 0.145452 BFGS: 2023 14:43:56 -1218.797540 0.150894 BFGS: 2024 14:43:56 -1218.897825 0.156312 BFGS: 2025 14:43:56 -1218.998285 0.161730 BFGS: 2026 14:43:56 -1219.098928 0.167159 BFGS: 2027 14:43:56 -1219.201057 0.172626 BFGS: 2028 14:43:56 -1219.231237 0.178617 BFGS: 2029 14:43:56 -1219.225257 0.184713 BFGS: 2030 14:43:56 -1219.225967 0.190864 BFGS: 2031 14:43:56 -1219.237921 0.196770 BFGS: 2032 14:43:56 -1219.248661 0.202725 BFGS: 2033 14:43:56 -1219.258857 0.208816 BFGS: 2034 14:43:56 -1219.269033 0.215048 BFGS: 2035 14:43:56 -1219.280647 0.221395 BFGS: 2036 14:43:56 -1219.286398 0.227781 BFGS: 2037 14:43:56 -1219.291621 0.234093 BFGS: 2038 14:43:56 -1219.297062 0.240623 BFGS: 2039 14:43:56 -1219.302796 0.247239 BFGS: 2040 14:43:56 -1219.308822 0.253909 BFGS: 2041 14:43:56 -1219.315119 0.260616 BFGS: 2042 14:43:56 -1219.321705 0.267357 BFGS: 2043 14:43:56 -1219.328561 0.274124 BFGS: 2044 14:43:56 -1219.335698 0.280921 BFGS: 2045 14:43:56 -1219.343124 0.287746 BFGS: 2046 14:43:56 -1219.350832 0.294596 BFGS: 2047 14:43:56 -1219.358831 0.301475 BFGS: 2048 14:43:56 -1219.367119 0.308380 BFGS: 2049 14:43:56 -1219.375700 0.315310 BFGS: 2050 14:43:56 -1219.384563 0.322267 BFGS: 2051 14:43:56 -1219.394966 0.329281 BFGS: 2052 14:43:56 -1219.408242 0.336886 BFGS: 2053 14:43:56 -1219.420590 0.344081 BFGS: 2054 14:43:56 -1219.431968 0.350944 BFGS: 2055 14:43:56 -1219.443610 0.357946 BFGS: 2056 14:43:56 -1219.456807 0.365037 BFGS: 2057 14:43:56 -1219.471588 0.372648 BFGS: 2058 14:43:56 -1219.485218 0.379763 BFGS: 2059 14:43:57 -1219.499090 0.386906 BFGS: 2060 14:43:57 -1219.513218 0.394059 BFGS: 2061 14:43:57 -1219.527647 0.401230 BFGS: 2062 14:43:57 -1219.542625 0.408484 BFGS: 2063 14:43:57 -1219.557614 0.415657 BFGS: 2064 14:43:57 -1219.572878 0.422874 BFGS: 2065 14:43:57 -1219.588444 0.430120 BFGS: 2066 14:43:57 -1219.604302 0.437391 BFGS: 2067 14:43:57 -1219.620417 0.444685 BFGS: 2068 14:43:57 -1219.638205 0.452053 BFGS: 2069 14:43:57 -1219.657458 0.459892 BFGS: 2070 14:43:57 -1219.675493 0.467307 BFGS: 2071 14:43:57 -1219.693759 0.474716 BFGS: 2072 14:43:57 -1219.712302 0.482109 BFGS: 2073 14:43:57 -1219.732518 0.489560 BFGS: 2074 14:43:57 -1219.754297 0.497436 BFGS: 2075 14:43:57 -1219.774752 0.504929 BFGS: 2076 14:43:57 -1219.796875 0.512456 BFGS: 2077 14:43:57 -1219.820621 0.520319 BFGS: 2078 14:43:57 -1219.842995 0.527840 BFGS: 2079 14:43:57 -1219.865670 0.535325 BFGS: 2080 14:43:57 -1219.888594 0.542785 BFGS: 2081 14:43:57 -1219.913547 0.550204 BFGS: 2082 14:43:57 -1219.939832 0.558072 BFGS: 2083 14:43:57 -1219.964770 0.565575 BFGS: 2084 14:43:57 -1219.990027 0.573058 BFGS: 2085 14:43:57 -1220.015562 0.580520 BFGS: 2086 14:43:57 -1220.041110 0.587921 BFGS: 2087 14:43:57 -1220.067219 0.595364 BFGS: 2088 14:43:57 -1220.093633 0.602815 BFGS: 2089 14:43:57 -1220.120327 0.610266 BFGS: 2090 14:43:57 -1220.147324 0.617721 BFGS: 2091 14:43:57 -1220.174615 0.625180 BFGS: 2092 14:43:57 -1220.202227 0.632647 BFGS: 2093 14:43:57 -1220.231544 0.640152 BFGS: 2094 14:43:57 -1220.262901 0.648118 BFGS: 2095 14:43:57 -1220.294161 0.655676 BFGS: 2096 14:43:57 -1220.328700 0.663541 BFGS: 2097 14:43:57 -1220.362087 0.671264 BFGS: 2098 14:43:57 -1220.394254 0.678601 BFGS: 2099 14:43:57 -1220.426740 0.685988 BFGS: 2100 14:43:57 -1220.459531 0.693392 BFGS: 2101 14:43:57 -1220.492617 0.700798 BFGS: 2102 14:43:57 -1220.526018 0.708199 BFGS: 2103 14:43:57 -1220.559731 0.715593 BFGS: 2104 14:43:57 -1220.594962 0.722986 BFGS: 2105 14:43:58 -1220.632956 0.730766 BFGS: 2106 14:43:58 -1220.669162 0.738078 BFGS: 2107 14:43:58 -1220.705714 0.745392 BFGS: 2108 14:43:58 -1220.742599 0.752706 BFGS: 2109 14:43:58 -1220.779764 0.760018 BFGS: 2110 14:43:58 -1220.817274 0.767322 BFGS: 2111 14:43:58 -1220.855071 0.774620 BFGS: 2112 14:43:58 -1220.894418 0.781911 BFGS: 2113 14:43:58 -1220.936718 0.789523 BFGS: 2114 14:43:58 -1220.977079 0.796657 BFGS: 2115 14:43:58 -1221.017753 0.803765 BFGS: 2116 14:43:58 -1221.058625 0.810848 BFGS: 2117 14:43:58 -1221.099924 0.817914 BFGS: 2118 14:43:58 -1221.141540 0.824963 BFGS: 2119 14:43:58 -1221.183487 0.831991 BFGS: 2120 14:43:58 -1221.225642 0.838991 BFGS: 2121 14:43:58 -1221.268228 0.845955 BFGS: 2122 14:43:58 -1221.311076 0.852826 BFGS: 2123 14:43:58 -1221.353942 0.859450 BFGS: 2124 14:43:58 -1221.397669 0.866857 BFGS: 2125 14:43:58 -1221.441968 0.873978 BFGS: 2126 14:43:58 -1221.486953 0.881061 BFGS: 2127 14:43:58 -1221.532087 0.888109 BFGS: 2128 14:43:58 -1221.578702 0.895152 BFGS: 2129 14:43:58 -1221.629465 0.902784 BFGS: 2130 14:43:58 -1221.677632 0.909556 BFGS: 2131 14:43:58 -1221.726146 0.916358 BFGS: 2132 14:43:58 -1221.774982 0.923154 BFGS: 2133 14:43:58 -1221.824154 0.929934 BFGS: 2134 14:43:58 -1221.873680 0.936692 BFGS: 2135 14:43:58 -1221.924549 0.943435 BFGS: 2136 14:43:58 -1221.979945 0.950607 BFGS: 2137 14:43:58 -1222.032374 0.956971 BFGS: 2138 14:43:58 -1222.085208 0.963363 BFGS: 2139 14:43:58 -1222.138436 0.969779 BFGS: 2140 14:43:58 -1222.192960 0.976205 BFGS: 2141 14:43:58 -1222.251982 0.982868 BFGS: 2142 14:43:58 -1222.308338 0.988802 BFGS: 2143 14:43:58 -1222.365334 0.994746 BFGS: 2144 14:43:58 -1222.422472 1.000843 BFGS: 2145 14:43:58 -1222.479928 1.006925 BFGS: 2146 14:43:58 -1222.537754 1.012983 BFGS: 2147 14:43:58 -1222.595946 1.019013 BFGS: 2148 14:43:58 -1222.654472 1.025016 BFGS: 2149 14:43:58 -1222.713378 1.030985 BFGS: 2150 14:43:58 -1222.773580 1.036890 BFGS: 2151 14:43:59 -1222.838452 1.042808 BFGS: 2152 14:43:59 -1222.901552 1.048295 BFGS: 2153 14:43:59 -1222.969643 1.053829 BFGS: 2154 14:43:59 -1223.034939 1.058972 BFGS: 2155 14:43:59 -1223.100685 1.064124 BFGS: 2156 14:43:59 -1223.166866 1.069287 BFGS: 2157 14:43:59 -1223.233441 1.074447 BFGS: 2158 14:43:59 -1223.300381 1.079594 BFGS: 2159 14:43:59 -1223.367811 1.084717 BFGS: 2160 14:43:59 -1223.435499 1.089793 BFGS: 2161 14:43:59 -1223.503585 1.094844 BFGS: 2162 14:43:59 -1223.571885 1.099857 BFGS: 2163 14:43:59 -1223.640940 1.104850 BFGS: 2164 14:43:59 -1223.710086 1.109779 BFGS: 2165 14:43:59 -1223.780529 1.114615 BFGS: 2166 14:43:59 -1223.856369 1.119479 BFGS: 2167 14:43:59 -1223.930013 1.123815 BFGS: 2168 14:43:59 -1224.010288 1.128063 BFGS: 2169 14:43:59 -1224.089989 1.132349 BFGS: 2170 14:43:59 -1224.166500 1.136112 BFGS: 2171 14:43:59 -1224.243592 1.139816 BFGS: 2172 14:43:59 -1224.321151 1.143523 BFGS: 2173 14:43:59 -1224.399168 1.147231 BFGS: 2174 14:43:59 -1224.477615 1.150923 BFGS: 2175 14:43:59 -1224.556483 1.154594 BFGS: 2176 14:43:59 -1224.635742 1.158230 BFGS: 2177 14:43:59 -1224.715407 1.161825 BFGS: 2178 14:43:59 -1224.795457 1.165365 BFGS: 2179 14:43:59 -1224.875929 1.168847 BFGS: 2180 14:43:59 -1224.956801 1.172268 BFGS: 2181 14:43:59 -1225.038049 1.175621 BFGS: 2182 14:43:59 -1225.119692 1.178903 BFGS: 2183 14:43:59 -1225.201729 1.182113 BFGS: 2184 14:43:59 -1225.284165 1.185253 BFGS: 2185 14:43:59 -1225.367002 1.188313 BFGS: 2186 14:43:59 -1225.450217 1.191296 BFGS: 2187 14:43:59 -1225.533851 1.194198 BFGS: 2188 14:43:59 -1225.617873 1.197020 BFGS: 2189 14:43:59 -1225.702302 1.199753 BFGS: 2190 14:43:59 -1225.787160 1.202401 BFGS: 2191 14:43:59 -1225.872532 1.204960 BFGS: 2192 14:43:59 -1225.958182 1.207434 BFGS: 2193 14:43:59 -1226.044261 1.209802 BFGS: 2194 14:43:59 -1226.130734 1.212077 BFGS: 2195 14:43:59 -1226.217617 1.214248 BFGS: 2196 14:43:59 -1226.304908 1.216317 BFGS: 2197 14:44:00 -1226.392623 1.218279 BFGS: 2198 14:44:00 -1226.480755 1.220130 BFGS: 2199 14:44:00 -1226.569301 1.221870 BFGS: 2200 14:44:00 -1226.658244 1.223495 BFGS: 2201 14:44:00 -1226.747612 1.225003 BFGS: 2202 14:44:00 -1226.837394 1.226396 BFGS: 2203 14:44:00 -1226.927601 1.227672 BFGS: 2204 14:44:00 -1227.017946 1.228839 BFGS: 2205 14:44:00 -1227.108950 1.229911 BFGS: 2206 14:44:00 -1227.200361 1.230882 BFGS: 2207 14:44:00 -1227.291920 1.231843 BFGS: 2208 14:44:00 -1227.384105 1.232663 BFGS: 2209 14:44:00 -1227.476687 1.233456 BFGS: 2210 14:44:00 -1227.569655 1.234249 BFGS: 2211 14:44:00 -1227.662970 1.235065 BFGS: 2212 14:44:00 -1227.756661 1.235935 BFGS: 2213 14:44:00 -1227.850675 1.236870 BFGS: 2214 14:44:00 -1227.945048 1.237886 BFGS: 2215 14:44:00 -1228.039742 1.238983 BFGS: 2216 14:44:00 -1228.134772 1.240155 BFGS: 2217 14:44:00 -1228.230141 1.241401 BFGS: 2218 14:44:00 -1228.325808 1.242710 BFGS: 2219 14:44:00 -1228.421809 1.244083 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-1245.241922 0.000108 BFGS: 9963 14:46:46 -1245.241923 0.000108 BFGS: 9964 14:46:46 -1245.241922 0.000108 BFGS: 9965 14:46:46 -1245.241922 0.000108 BFGS: 9966 14:46:46 -1245.241921 0.000108 BFGS: 9967 14:46:46 -1245.241923 0.000108 BFGS: 9968 14:46:46 -1245.241923 0.000108 BFGS: 9969 14:46:46 -1245.241923 0.000108 BFGS: 9970 14:46:46 -1245.241923 0.000108 BFGS: 9971 14:46:46 -1245.241923 0.000108 BFGS: 9972 14:46:46 -1245.241923 0.000108 BFGS: 9973 14:46:46 -1245.241924 0.000108 BFGS: 9974 14:46:46 -1245.241923 0.000108 BFGS: 9975 14:46:46 -1245.241923 0.000108 BFGS: 9976 14:46:46 -1245.241923 0.000108 BFGS: 9977 14:46:46 -1245.241922 0.000108 BFGS: 9978 14:46:46 -1245.243071 0.158019 BFGS: 9979 14:46:46 -1245.241923 0.000108 BFGS: 9980 14:46:46 -1245.241923 0.000108 BFGS: 9981 14:46:46 -1245.241923 0.000108 BFGS: 9982 14:46:46 -1245.241921 0.000108 BFGS: 9983 14:46:46 -1245.241924 0.000108 BFGS: 9984 14:46:46 -1245.241924 0.000108 BFGS: 9985 14:46:46 -1245.241924 0.000108 BFGS: 9986 14:46:46 -1245.241923 0.000108 BFGS: 9987 14:46:46 -1245.241924 0.000108 BFGS: 9988 14:46:46 -1245.243070 0.158019 BFGS: 9989 14:46:46 -1245.241923 0.000108 BFGS: 9990 14:46:46 -1245.241923 0.000108 BFGS: 9991 14:46:47 -1245.241924 0.000108 BFGS: 9992 14:46:47 -1245.241922 0.000108 BFGS: 9993 14:46:47 -1245.241923 0.000108 BFGS: 9994 14:46:47 -1245.241923 0.000108 BFGS: 9995 14:46:47 -1245.241924 0.000108 BFGS: 9996 14:46:47 -1245.243070 0.158019 BFGS: 9997 14:46:47 -1245.241923 0.000108 BFGS: 9998 14:46:47 -1245.241923 0.000108 BFGS: 9999 14:46:47 -1245.241923 0.000108 BFGS: 10000 14:46:47 -1245.241921 0.000108 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.250277303498493e-07 eV/Angstrom Maximum stress component: 7.541302449815485e-07 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 0.37224533] [0.66666666 0.33333334 0.62775467] [0.33333333 0.66666667 0.88380842] [0.66666666 0.33333334 0.11619158] [0.10506109 0.89493891 0.5603627 ] [0.10506109 0.2101222 0.5603627 ] [0.7898778 0.89493891 0.5603627 ] [0.8949389 0.1050611 0.4396373 ] [0.21012219 0.1050611 0.4396373 ] [0.8949389 0.78987781 0.4396373 ] [0.24659999 0.75340001 0.62150454] [0.24659999 0.49319999 0.62150454] [0.50680001 0.75340001 0.62150454] [0.7534 0.2466 0.37849546] [0.49319999 0.2466 0.37849546] [0.7534 0.50680001 0.37849546] [0.24359217 0.75640783 0.13361303] [0.24359217 0.48718434 0.13361303] [0.51281566 0.75640783 0.13361303] [0.75640783 0.24359217 0.86638697] [0.48718433 0.24359217 0.86638697] [0.75640783 0.51281567 0.86638697] [0.58039648 0.92930637 0.3781278 ] [0.07069363 0.65109012 0.3781278 ] [0.34890988 0.41960352 0.3781278 ] [0.92930636 0.58039649 0.6218722 ] [0.65109011 0.07069364 0.6218722 ] [0.41960351 0.34890989 0.6218722 ] [0.41960351 0.07069364 0.6218722 ] [0.92930636 0.34890989 0.6218722 ] [0.65109011 0.58039649 0.6218722 ] [0.07069363 0.41960352 0.3781278 ] [0.34890988 0.92930637 0.3781278 ] [0.58039648 0.65109012 0.3781278 ] [0.8039438 0.80878772 0.16220893] [0.19121228 0.99515609 0.16220893] [0.00484391 0.1960562 0.16220893] [0.80878771 0.80394381 0.83779107] [0.99515609 0.19121229 0.83779107] [0.19605619 0.00484391 0.83779107] [0.19605619 0.19121229 0.83779107] [0.80878771 0.00484391 0.83779107] [0.99515609 0.80394381 0.83779107] [0.19121228 0.1960562 0.16220893] [0.00484391 0.80878772 0.16220893] [0.8039438 0.99515609 0.16220893] [0.64461019 0.07837787 0.12339634] [0.92162213 0.56623233 0.12339634] [0.43376767 0.35538981 0.12339634] [0.07837787 0.6446102 0.87660366] [0.56623232 0.92162213 0.87660366] [0.3553898 0.43376768 0.87660366] [0.3553898 0.92162213 0.87660366] [0.07837787 0.43376768 0.87660366] [0.56623232 0.6446102 0.87660366] [0.92162213 0.35538981 0.12339634] [0.43376767 0.07837787 0.12339634] [0.64461019 0.56623233 0.12339634]] cellpar = Cell([[24.441764209238976, -2.991467315748222e-16, 6.735169556205106e-36], [-12.220882104619488, 21.16718871851022, -7.314823916696797e-36], [2.5602448503083476e-35, 2.177698063950626e-35, 18.35628124091254]]) forces = [[-6.73925116e-24 -1.16727254e-23 -1.46089572e-07] [-6.73925116e-24 -1.16727254e-23 1.46089572e-07] [-1.48263526e-22 9.33818034e-23 8.43906265e-09] [ 1.48263526e-22 -9.33818034e-23 -8.43906265e-09] [-1.32046582e-08 7.62371297e-09 -3.25027730e-07] [-5.47040216e-23 -1.52474259e-08 -3.25027730e-07] [ 1.32046582e-08 7.62371297e-09 -3.25027730e-07] [ 1.32046582e-08 -7.62371297e-09 3.25027730e-07] [-1.32046582e-08 -7.62371297e-09 3.25027730e-07] [-5.38397392e-23 1.52474259e-08 3.25027730e-07] [ 4.84280050e-08 -2.79599217e-08 3.85176448e-08] [-1.08157680e-22 5.59198435e-08 3.85176448e-08] [-4.84280050e-08 -2.79599217e-08 3.85176448e-08] [-4.84280050e-08 2.79599217e-08 -3.85176448e-08] [ 4.84280050e-08 2.79599217e-08 -3.85176448e-08] [ 4.32676568e-22 -5.59198435e-08 -3.85176448e-08] [-3.12096895e-08 1.80189226e-08 3.11265377e-07] [-1.04578988e-22 -3.60378452e-08 3.11265377e-07] [ 3.12096895e-08 1.80189226e-08 3.11265377e-07] [ 3.12096895e-08 -1.80189226e-08 -3.11265377e-07] [-3.12096895e-08 -1.80189226e-08 -3.11265377e-07] [-3.22246208e-22 3.60378452e-08 -3.11265377e-07] [-3.67747917e-08 2.52599662e-08 -9.90216287e-08] [-3.48837655e-09 -4.44778869e-08 -9.90216287e-08] [ 4.02631682e-08 1.92179207e-08 -9.90216287e-08] [ 4.02631682e-08 -1.92179207e-08 9.90216287e-08] [-3.67747917e-08 -2.52599662e-08 9.90216287e-08] [-3.48837655e-09 4.44778869e-08 9.90216287e-08] [ 3.67747917e-08 -2.52599662e-08 9.90216287e-08] [ 3.48837655e-09 4.44778869e-08 9.90216287e-08] [-4.02631682e-08 -1.92179207e-08 9.90216287e-08] [-4.02631682e-08 1.92179207e-08 -9.90216287e-08] [ 3.67747917e-08 2.52599662e-08 -9.90216287e-08] [ 3.48837655e-09 -4.44778869e-08 -9.90216287e-08] [ 3.95445705e-08 -8.46968154e-08 -8.17598408e-08] [ 5.35773085e-08 7.65950104e-08 -8.17598408e-08] [-9.31218790e-08 8.10180506e-09 -8.17598408e-08] [-9.31218790e-08 -8.10180506e-09 8.17598408e-08] [ 3.95445705e-08 8.46968154e-08 8.17598408e-08] [ 5.35773085e-08 -7.65950104e-08 8.17598408e-08] [-3.95445705e-08 8.46968154e-08 8.17598408e-08] [-5.35773085e-08 -7.65950104e-08 8.17598408e-08] [ 9.31218790e-08 -8.10180506e-09 8.17598408e-08] [ 9.31218790e-08 8.10180506e-09 -8.17598408e-08] [-3.95445705e-08 -8.46968154e-08 -8.17598408e-08] [-5.35773085e-08 7.65950104e-08 -8.17598408e-08] [ 6.89782342e-08 -1.48541921e-08 3.28725867e-09] [-2.16250094e-08 6.71639992e-08 3.28725867e-09] [-4.73532249e-08 -5.23098071e-08 3.28725867e-09] [-4.73532249e-08 5.23098071e-08 -3.28725867e-09] [ 6.89782342e-08 1.48541921e-08 -3.28725867e-09] [-2.16250094e-08 -6.71639992e-08 -3.28725867e-09] [-6.89782342e-08 1.48541921e-08 -3.28725867e-09] [ 2.16250094e-08 -6.71639992e-08 -3.28725867e-09] [ 4.73532249e-08 5.23098071e-08 -3.28725867e-09] [ 4.73532249e-08 -5.23098071e-08 3.28725867e-09] [-6.89782342e-08 -1.48541921e-08 3.28725867e-09] [ 2.16250094e-08 6.71639992e-08 3.28725867e-09]] stress = [-7.50124366e-07 -7.50124366e-07 -7.54130245e-07 -2.72497443e-25 2.01373322e-41 1.05142755e-22] energy per atom = -21.469688298949144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0