element(s): ['Al', 'Pt'] AFLOW prototype label: A21B8_tI116_88_a5f_2f Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', '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: ['12.9952', '0.82509696', '0.40725568', '0.8202655', '0.39809635', '0.24818494', '0.83829379', '0.17669856', '0.41052557', '0.80317945', '0.024993866', '0.78128983', '0.45943242', '0.099293474', '0.49042636', '0.96846349', '0.64523092', '0.36937644', '0.84294456', '0.77939314', '0.71471928', '0.34870482', '0.91680281'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.90725568 0.5702655 0.02309635] [0.74818494 0.58829379 0.80169856] [0.91052557 0.55317945 0.64999387] [0.28128983 0.20943242 0.72429347] [0.49042636 0.21846349 0.77023092] [0.36937644 0.09294456 0.90439314] [0.21471928 0.09870482 0.54180281]] spacegroup = 88 cell = [[12.9952, 0, 0], [0, 12.9952, 0], [0, 0, 10.7223]] ========================================= Step Time Energy fmax BFGS: 0 14:58:10 -1787.135316 17.632850 BFGS: 1 14:58:12 -1793.220450 17.709327 BFGS: 2 14:58:13 -1797.808562 17.731589 BFGS: 3 14:58:14 -1802.013669 17.741248 BFGS: 4 14:58:15 -1806.024224 17.745904 BFGS: 5 14:58:16 -1809.917085 17.750399 BFGS: 6 14:58:17 -1813.731560 17.748450 BFGS: 7 14:58:18 -1817.484876 17.744990 BFGS: 8 14:58:19 -1821.188445 17.739875 BFGS: 9 14:58:20 -1824.849383 17.733575 BFGS: 10 14:58:21 -1828.468736 17.726480 BFGS: 11 14:58:22 -1832.049032 17.720348 BFGS: 12 14:58:23 -1835.592665 17.712053 BFGS: 13 14:58:24 -1839.100353 17.703032 BFGS: 14 14:58:25 -1842.571332 17.693578 BFGS: 15 14:58:26 -1845.998669 17.685584 BFGS: 16 14:58:27 -1849.383663 17.675959 BFGS: 17 14:58:28 -1852.727500 17.665788 BFGS: 18 14:58:29 -1856.032004 17.657544 BFGS: 19 14:58:31 -1859.296211 17.647239 BFGS: 20 14:58:32 -1862.523388 17.638494 BFGS: 21 14:58:33 -1865.714963 17.627868 BFGS: 22 14:58:34 -1868.871829 17.618205 BFGS: 23 14:58:35 -1871.995445 17.612105 BFGS: 24 14:58:36 -1875.086470 17.601381 BFGS: 25 14:58:37 -1878.148030 17.590860 BFGS: 26 14:58:38 -1881.182683 17.580818 BFGS: 27 14:58:39 -1884.192739 17.573222 BFGS: 28 14:58:40 -1887.177020 17.563955 BFGS: 29 14:58:42 -1890.139265 17.556804 BFGS: 30 14:58:42 -1893.079862 17.547378 BFGS: 31 14:58:44 -1896.001130 17.540007 BFGS: 32 14:58:45 -1898.905529 17.530871 BFGS: 33 14:58:46 -1901.793521 17.521466 BFGS: 34 14:58:47 -1904.665468 17.513247 BFGS: 35 14:58:48 -1907.522903 17.504009 BFGS: 36 14:58:49 -1910.366913 17.495583 BFGS: 37 14:58:50 -1913.198799 17.489101 BFGS: 38 14:58:51 -1916.018104 17.480880 BFGS: 39 14:58:52 -1918.827103 17.473895 BFGS: 40 14:58:53 -1921.626997 17.467495 BFGS: 41 14:58:54 -1924.417489 17.460911 BFGS: 42 14:58:55 -1927.200011 17.453375 BFGS: 43 14:58:56 -1929.974891 17.445202 BFGS: 44 14:58:57 -1932.743149 17.437942 BFGS: 45 14:58:59 -1935.504078 17.430682 BFGS: 46 14:59:00 -1938.257650 17.423551 BFGS: 47 14:59:01 -1941.003730 17.417834 BFGS: 48 14:59:02 -1943.741748 17.410664 BFGS: 49 14:59:04 -1946.471518 17.403441 BFGS: 50 14:59:05 -1949.192562 17.396190 BFGS: 51 14:59:06 -1951.904620 17.388791 BFGS: 52 14:59:07 -1954.606332 17.381235 BFGS: 53 14:59:08 -1957.297114 17.373434 BFGS: 54 14:59:09 -1959.976536 17.366631 BFGS: 55 14:59:10 -1962.643342 17.360173 BFGS: 56 14:59:11 -1965.295389 17.351009 BFGS: 57 14:59:13 -1967.932816 17.341362 BFGS: 58 14:59:14 -1970.555659 17.331020 BFGS: 59 14:59:15 -1973.162443 17.321008 BFGS: 60 14:59:16 -1975.753596 17.308986 BFGS: 61 14:59:17 -1978.326961 17.296463 BFGS: 62 14:59:18 -1980.882262 17.282987 BFGS: 63 14:59:20 -1983.418122 17.268545 BFGS: 64 14:59:21 -1985.933985 17.255190 BFGS: 65 14:59:23 -1988.428652 17.238926 BFGS: 66 14:59:24 -1990.904508 17.223348 BFGS: 67 14:59:25 -1993.358909 17.206111 BFGS: 68 14:59:26 -1995.792722 17.189397 BFGS: 69 14:59:27 -1998.205515 17.169053 BFGS: 70 14:59:28 -2000.598515 17.148133 BFGS: 71 14:59:30 -2002.970707 17.127063 BFGS: 72 14:59:31 -2005.321840 17.106006 BFGS: 73 14:59:32 -2007.651804 17.081215 BFGS: 74 14:59:33 -2009.961880 17.055166 BFGS: 75 14:59:34 -2012.251966 17.027616 BFGS: 76 14:59:36 -2014.522440 16.999510 BFGS: 77 14:59:37 -2016.773802 16.970897 BFGS: 78 14:59:38 -2019.006859 16.941108 BFGS: 79 14:59:39 -2021.222048 16.909332 BFGS: 80 14:59:40 -2023.419147 16.877864 BFGS: 81 14:59:42 -2025.599155 16.845810 BFGS: 82 14:59:43 -2027.763373 16.812315 BFGS: 83 14:59:45 -2029.910624 16.778987 BFGS: 84 14:59:46 -2032.040966 16.743760 BFGS: 85 14:59:47 -2034.155135 16.707787 BFGS: 86 14:59:48 -2036.254006 16.673809 BFGS: 87 14:59:50 -2038.337636 16.634597 BFGS: 88 14:59:52 -2040.407103 16.596490 BFGS: 89 14:59:53 -2042.462216 16.556844 BFGS: 90 14:59:55 -2044.503130 16.517985 BFGS: 91 14:59:56 -2046.529992 16.476181 BFGS: 92 14:59:58 -2048.543086 16.435208 BFGS: 93 14:59:59 -2050.542358 16.394613 BFGS: 94 15:00:01 -2052.527640 16.352095 BFGS: 95 15:00:02 -2054.499734 16.308126 BFGS: 96 15:00:03 -2056.459245 16.264713 BFGS: 97 15:00:04 -2058.406541 16.219866 BFGS: 98 15:00:05 -2060.341507 16.175258 BFGS: 99 15:00:07 -2062.264027 16.129602 BFGS: 100 15:00:08 -2064.174706 16.084178 BFGS: 101 15:00:09 -2066.073745 16.038796 BFGS: 102 15:00:11 -2067.961987 15.993222 BFGS: 103 15:00:12 -2069.838545 15.946260 BFGS: 104 15:00:13 -2071.704433 15.898808 BFGS: 105 15:00:15 -2073.558937 15.851139 BFGS: 106 15:00:16 -2075.402473 15.803837 BFGS: 107 15:00:17 -2077.236019 15.756111 BFGS: 108 15:00:18 -2079.058868 15.708063 BFGS: 109 15:00:20 -2080.871302 15.661419 BFGS: 110 15:00:21 -2082.673319 15.613186 BFGS: 111 15:00:22 -2084.465699 15.566317 BFGS: 112 15:00:23 -2086.246982 15.518989 BFGS: 113 15:00:24 -2088.017385 15.469644 BFGS: 114 15:00:26 -2089.777524 15.421024 BFGS: 115 15:00:27 -2091.527358 15.371536 BFGS: 116 15:00:28 -2093.267004 15.321801 BFGS: 117 15:00:29 -2094.996545 15.273066 BFGS: 118 15:00:31 -2096.716127 15.223805 BFGS: 119 15:00:32 -2098.426155 15.173896 BFGS: 120 15:00:33 -2100.126498 15.124574 BFGS: 121 15:00:34 -2101.817085 15.074541 BFGS: 122 15:00:35 -2103.498109 15.024306 BFGS: 123 15:00:37 -2105.169857 14.974270 BFGS: 124 15:00:38 -2106.832307 14.923811 BFGS: 125 15:00:39 -2108.485362 14.874146 BFGS: 126 15:00:40 -2110.129259 14.823815 BFGS: 127 15:00:42 -2111.763784 14.774631 BFGS: 128 15:00:43 -2113.389435 14.725100 BFGS: 129 15:00:44 -2115.005758 14.676813 BFGS: 130 15:00:45 -2116.613302 14.626438 BFGS: 131 15:00:47 -2118.211993 14.576647 BFGS: 132 15:00:48 -2119.802182 14.529652 BFGS: 133 15:00:49 -2121.382861 14.480776 BFGS: 134 15:00:50 -2122.954999 14.431916 BFGS: 135 15:00:52 -2124.518538 14.384208 BFGS: 136 15:00:53 -2126.072997 14.334243 BFGS: 137 15:00:54 -2127.618520 14.284917 BFGS: 138 15:00:55 -2129.155365 14.235837 BFGS: 139 15:00:56 -2130.683169 14.186836 BFGS: 140 15:00:58 -2132.202312 14.140635 BFGS: 141 15:00:59 -2133.711852 14.092852 BFGS: 142 15:01:00 -2135.212854 14.042532 BFGS: 143 15:01:01 -2136.705118 13.993832 BFGS: 144 15:01:03 -2138.188780 13.943992 BFGS: 145 15:01:04 -2139.663797 13.897651 BFGS: 146 15:01:05 -2141.129651 13.848614 BFGS: 147 15:01:06 -2142.587025 13.800096 BFGS: 148 15:01:08 -2144.035590 13.749696 BFGS: 149 15:01:09 -2145.475780 13.702827 BFGS: 150 15:01:10 -2146.906926 13.654030 BFGS: 151 15:01:11 -2148.329275 13.605581 BFGS: 152 15:01:12 -2149.742959 13.558943 BFGS: 153 15:01:14 -2151.147999 13.512344 BFGS: 154 15:01:15 -2152.543762 13.462277 BFGS: 155 15:01:16 -2153.930799 13.413248 BFGS: 156 15:01:17 -2155.308429 13.363451 BFGS: 157 15:01:19 -2156.677086 13.314848 BFGS: 158 15:01:20 -2158.036300 13.267471 BFGS: 159 15:01:21 -2159.386260 13.217967 BFGS: 160 15:01:22 -2160.726767 13.168943 BFGS: 161 15:01:24 -2162.057996 13.119226 BFGS: 162 15:01:25 -2163.379746 13.070925 BFGS: 163 15:01:26 -2164.691683 13.020878 BFGS: 164 15:01:27 -2165.994332 12.977867 BFGS: 165 15:01:29 -2167.286556 12.930187 BFGS: 166 15:01:30 -2168.569037 12.881693 BFGS: 167 15:01:32 -2169.841237 12.830931 BFGS: 168 15:01:33 -2171.104327 12.783806 BFGS: 169 15:01:35 -2172.356799 12.733179 BFGS: 170 15:01:36 -2173.600315 12.685963 BFGS: 171 15:01:38 -2174.833216 12.635026 BFGS: 172 15:01:39 -2176.056837 12.587304 BFGS: 173 15:01:40 -2177.269885 12.538452 BFGS: 174 15:01:42 -2178.473796 12.490989 BFGS: 175 15:01:43 -2179.666790 12.440465 BFGS: 176 15:01:45 -2180.849903 12.390724 BFGS: 177 15:01:46 -2182.022588 12.340283 BFGS: 178 15:01:47 -2183.185254 12.290060 BFGS: 179 15:01:49 -2184.337730 12.242020 BFGS: 180 15:01:50 -2185.480066 12.191158 BFGS: 181 15:01:51 -2186.612259 12.140745 BFGS: 182 15:01:53 -2187.734526 12.092386 BFGS: 183 15:01:54 -2188.846843 12.043138 BFGS: 184 15:01:56 -2189.949284 11.994126 BFGS: 185 15:01:57 -2191.041758 11.944096 BFGS: 186 15:01:58 -2192.124114 11.892036 BFGS: 187 15:02:00 -2193.196625 11.841473 BFGS: 188 15:02:01 -2194.258902 11.789539 BFGS: 189 15:02:02 -2195.311457 11.738730 BFGS: 190 15:02:04 -2196.353780 11.686684 BFGS: 191 15:02:06 -2197.386260 11.635362 BFGS: 192 15:02:07 -2198.408839 11.586275 BFGS: 193 15:02:08 -2199.421592 11.534432 BFGS: 194 15:02:09 -2200.424409 11.482152 BFGS: 195 15:02:11 -2201.417628 11.432270 BFGS: 196 15:02:12 -2202.401082 11.380076 BFGS: 197 15:02:13 -2203.374950 11.327650 BFGS: 198 15:02:15 -2204.339175 11.275159 BFGS: 199 15:02:16 -2205.294035 11.224033 BFGS: 200 15:02:18 -2206.239441 11.173299 BFGS: 201 15:02:19 -2207.175453 11.119968 BFGS: 202 15:02:20 -2208.102196 11.067253 BFGS: 203 15:02:22 -2209.019882 11.013557 BFGS: 204 15:02:23 -2209.928469 10.960759 BFGS: 205 15:02:24 -2210.828156 10.906666 BFGS: 206 15:02:26 -2211.719096 10.856986 BFGS: 207 15:02:27 -2212.601426 10.802484 BFGS: 208 15:02:29 -2213.475107 10.749704 BFGS: 209 15:02:30 -2214.340324 10.697271 BFGS: 210 15:02:31 -2215.196908 10.644292 BFGS: 211 15:02:33 -2216.045445 10.591141 BFGS: 212 15:02:34 -2216.886100 10.540313 BFGS: 213 15:02:35 -2217.718847 10.485688 BFGS: 214 15:02:37 -2218.543469 10.434727 BFGS: 215 15:02:38 -2219.359937 10.381566 BFGS: 216 15:02:40 -2220.168624 10.327474 BFGS: 217 15:02:41 -2220.969544 10.272629 BFGS: 218 15:02:42 -2221.762727 10.221733 BFGS: 219 15:02:44 -2222.548109 10.166446 BFGS: 220 15:02:45 -2223.326033 10.113065 BFGS: 221 15:02:46 -2224.096481 10.057827 BFGS: 222 15:02:47 -2224.859655 10.004701 BFGS: 223 15:02:49 -2225.615787 9.957618 BFGS: 224 15:02:50 -2226.364381 9.903637 BFGS: 225 15:02:51 -2227.105923 9.848888 BFGS: 226 15:02:53 -2227.840509 9.794894 BFGS: 227 15:02:54 -2228.568217 9.740234 BFGS: 228 15:02:55 -2229.289165 9.688693 BFGS: 229 15:02:57 -2230.003483 9.634238 BFGS: 230 15:02:58 -2230.711204 9.580484 BFGS: 231 15:03:00 -2231.412552 9.527795 BFGS: 232 15:03:01 -2232.107567 9.474010 BFGS: 233 15:03:03 -2232.796308 9.419958 BFGS: 234 15:03:04 -2233.478828 9.367658 BFGS: 235 15:03:06 -2234.155418 9.313830 BFGS: 236 15:03:07 -2234.825896 9.260411 BFGS: 237 15:03:08 -2235.490498 9.206923 BFGS: 238 15:03:09 -2236.149229 9.153865 BFGS: 239 15:03:10 -2236.802260 9.100712 BFGS: 240 15:03:11 -2237.449690 9.051737 BFGS: 241 15:03:13 -2238.091372 8.999034 BFGS: 242 15:03:14 -2238.727579 8.946410 BFGS: 243 15:03:15 -2239.358544 8.895818 BFGS: 244 15:03:16 -2239.984099 8.843363 BFGS: 245 15:03:17 -2240.604567 8.791873 BFGS: 246 15:03:18 -2241.219988 8.742050 BFGS: 247 15:03:20 -2241.830356 8.690968 BFGS: 248 15:03:21 -2242.435850 8.640184 BFGS: 249 15:03:22 -2243.036805 8.590710 BFGS: 250 15:03:23 -2243.633129 8.539858 BFGS: 251 15:03:24 -2244.225037 8.490509 BFGS: 252 15:03:26 -2244.812171 8.440262 BFGS: 253 15:03:27 -2245.395029 8.391554 BFGS: 254 15:03:28 -2245.973268 8.341983 BFGS: 255 15:03:29 -2246.547475 8.293880 BFGS: 256 15:03:30 -2247.117219 8.245172 BFGS: 257 15:03:31 -2247.683130 8.199285 BFGS: 258 15:03:32 -2248.244881 8.151883 BFGS: 259 15:03:33 -2248.802898 8.104720 BFGS: 260 15:03:35 -2249.357144 8.062852 BFGS: 261 15:03:36 -2249.907963 8.018923 BFGS: 262 15:03:37 -2250.454961 7.974249 BFGS: 263 15:03:38 -2250.998618 7.928856 BFGS: 264 15:03:39 -2251.538708 7.884486 BFGS: 265 15:03:40 -2252.075470 7.840279 BFGS: 266 15:03:41 -2252.609045 7.797983 BFGS: 267 15:03:42 -2253.139490 7.755931 BFGS: 268 15:03:43 -2253.666919 7.713751 BFGS: 269 15:03:45 -2254.191346 7.673702 BFGS: 270 15:03:46 -2254.712923 7.635224 BFGS: 271 15:03:47 -2255.231553 7.593649 BFGS: 272 15:03:48 -2255.747485 7.555245 BFGS: 273 15:03:49 -2256.260423 7.514635 BFGS: 274 15:03:51 -2256.770882 7.476262 BFGS: 275 15:03:52 -2257.278557 7.436692 BFGS: 276 15:03:53 -2257.783930 7.399332 BFGS: 277 15:03:54 -2258.286724 7.361757 BFGS: 278 15:03:55 -2258.787380 7.327548 BFGS: 279 15:03:57 -2259.285629 7.291533 BFGS: 280 15:03:58 -2259.781825 7.256060 BFGS: 281 15:03:59 -2260.275823 7.220920 BFGS: 282 15:04:01 -2260.767924 7.186535 BFGS: 283 15:04:02 -2261.257962 7.151779 BFGS: 284 15:04:03 -2261.746201 7.118400 BFGS: 285 15:04:04 -2262.232523 7.084946 BFGS: 286 15:04:05 -2262.717206 7.054098 BFGS: 287 15:04:07 -2263.200092 7.022003 BFGS: 288 15:04:08 -2263.681355 6.991809 BFGS: 289 15:04:09 -2264.161117 6.960893 BFGS: 290 15:04:10 -2264.639384 6.930501 BFGS: 291 15:04:11 -2265.116290 6.902360 BFGS: 292 15:04:12 -2265.592116 6.875028 BFGS: 293 15:04:14 -2266.066853 6.846422 BFGS: 294 15:04:15 -2266.540404 6.817835 BFGS: 295 15:04:16 -2267.012626 6.790413 BFGS: 296 15:04:17 -2267.483696 6.764037 BFGS: 297 15:04:19 -2267.953554 6.737160 BFGS: 298 15:04:20 -2268.422342 6.710648 BFGS: 299 15:04:21 -2268.889939 6.684715 BFGS: 300 15:04:22 -2269.356516 6.658554 BFGS: 301 15:04:23 -2269.822229 6.633481 BFGS: 302 15:04:24 -2270.286982 6.608598 BFGS: 303 15:04:26 -2270.750913 6.586431 BFGS: 304 15:04:26 -2271.214025 6.562500 BFGS: 305 15:04:28 -2271.676164 6.538445 BFGS: 306 15:04:29 -2272.137382 6.515163 BFGS: 307 15:04:30 -2272.597654 6.491528 BFGS: 308 15:04:31 -2273.057072 6.470519 BFGS: 309 15:04:32 -2273.515674 6.447084 BFGS: 310 15:04:33 -2273.973495 6.426216 BFGS: 311 15:04:34 -2274.430538 6.403044 BFGS: 312 15:04:36 -2274.886834 6.381472 BFGS: 313 15:04:36 -2275.342329 6.360832 BFGS: 314 15:04:38 -2275.797192 6.338903 BFGS: 315 15:04:39 -2276.251347 6.316329 BFGS: 316 15:04:40 -2276.704656 6.295281 BFGS: 317 15:04:41 -2277.156981 6.272881 BFGS: 318 15:04:43 -2277.608479 6.251725 BFGS: 319 15:04:45 -2278.059078 6.231009 BFGS: 320 15:04:46 -2278.508852 6.209498 BFGS: 321 15:04:48 -2278.957661 6.187517 BFGS: 322 15:04:50 -2279.405586 6.167955 BFGS: 323 15:04:51 -2279.852667 6.145861 BFGS: 324 15:04:53 -2280.298833 6.123901 BFGS: 325 15:04:54 -2280.743934 6.104240 BFGS: 326 15:04:56 -2281.188058 6.084432 BFGS: 327 15:04:57 -2281.631024 6.062001 BFGS: 328 15:04:58 -2282.072866 6.039414 BFGS: 329 15:04:59 -2282.513566 6.016498 BFGS: 330 15:05:00 -2282.953058 5.993501 BFGS: 331 15:05:02 -2283.391343 5.970136 BFGS: 332 15:05:03 -2283.828315 5.946691 BFGS: 333 15:05:04 -2284.264019 5.922790 BFGS: 334 15:05:06 -2284.698298 5.898837 BFGS: 335 15:05:07 -2285.131294 5.874135 BFGS: 336 15:05:08 -2285.562869 5.849896 BFGS: 337 15:05:09 -2285.993046 5.824747 BFGS: 338 15:05:11 -2286.421529 5.799597 BFGS: 339 15:05:12 -2286.848600 5.773722 BFGS: 340 15:05:13 -2287.273894 5.747737 BFGS: 341 15:05:15 -2287.697670 5.721137 BFGS: 342 15:05:16 -2288.119624 5.694215 BFGS: 343 15:05:17 -2288.539919 5.666857 BFGS: 344 15:05:19 -2288.958392 5.641017 BFGS: 345 15:05:20 -2289.375278 5.612604 BFGS: 346 15:05:21 -2289.790307 5.583938 BFGS: 347 15:05:22 -2290.203374 5.554393 BFGS: 348 15:05:24 -2290.614527 5.525626 BFGS: 349 15:05:25 -2291.023756 5.495811 BFGS: 350 15:05:26 -2291.431060 5.465852 BFGS: 351 15:05:27 -2291.836543 5.438070 BFGS: 352 15:05:29 -2292.240614 5.410872 BFGS: 353 15:05:30 -2292.642538 5.379086 BFGS: 354 15:05:31 -2293.042345 5.345728 BFGS: 355 15:05:33 -2293.439919 5.312839 BFGS: 356 15:05:34 -2293.835296 5.278180 BFGS: 357 15:05:35 -2294.228660 5.246980 BFGS: 358 15:05:36 -2294.619972 5.212835 BFGS: 359 15:05:37 -2295.009032 5.177209 BFGS: 360 15:05:39 -2295.395813 5.142819 BFGS: 361 15:05:40 -2295.780601 5.107410 BFGS: 362 15:05:41 -2296.163002 5.069531 BFGS: 363 15:05:43 -2296.543148 5.032980 BFGS: 364 15:05:44 -2296.921122 4.992759 BFGS: 365 15:05:45 -2297.297071 4.955192 BFGS: 366 15:05:47 -2297.670742 4.915118 BFGS: 367 15:05:48 -2298.042074 4.875223 BFGS: 368 15:05:49 -2298.410851 4.833239 BFGS: 369 15:05:50 -2298.777423 4.792252 BFGS: 370 15:05:52 -2299.141323 4.748933 BFGS: 371 15:05:53 -2299.503062 4.706933 BFGS: 372 15:05:54 -2299.862083 4.662025 BFGS: 373 15:05:56 -2300.219103 4.623408 BFGS: 374 15:05:57 -2300.573396 4.579818 BFGS: 375 15:05:58 -2300.925738 4.536183 BFGS: 376 15:06:00 -2301.275435 4.491386 BFGS: 377 15:06:01 -2301.623236 4.446813 BFGS: 378 15:06:02 -2301.968377 4.398164 BFGS: 379 15:06:03 -2302.311351 4.352153 BFGS: 380 15:06:05 -2302.651849 4.302135 BFGS: 381 15:06:06 -2302.990164 4.253516 BFGS: 382 15:06:07 -2303.326059 4.204148 BFGS: 383 15:06:08 -2303.659829 4.154395 BFGS: 384 15:06:10 -2303.991179 4.102414 BFGS: 385 15:06:11 -2304.320222 4.051378 BFGS: 386 15:06:12 -2304.646900 3.998207 BFGS: 387 15:06:14 -2304.971401 3.945854 BFGS: 388 15:06:15 -2305.293630 3.892404 BFGS: 389 15:06:16 -2305.613569 3.838860 BFGS: 390 15:06:18 -2305.931218 3.783503 BFGS: 391 15:06:19 -2306.246752 3.732523 BFGS: 392 15:06:20 -2306.560323 3.676996 BFGS: 393 15:06:22 -2306.871870 3.621138 BFGS: 394 15:06:23 -2307.181399 3.564449 BFGS: 395 15:06:24 -2307.488694 3.507204 BFGS: 396 15:06:26 -2307.793783 3.449100 BFGS: 397 15:06:27 -2308.096665 3.390886 BFGS: 398 15:06:28 -2308.397419 3.334628 BFGS: 399 15:06:30 -2308.696042 3.275371 BFGS: 400 15:06:31 -2308.992537 3.214846 BFGS: 401 15:06:32 -2309.286937 3.154337 BFGS: 402 15:06:34 -2309.579240 3.092941 BFGS: 403 15:06:35 -2309.869474 3.031324 BFGS: 404 15:06:37 -2310.157648 3.028683 BFGS: 405 15:06:38 -2310.443791 3.062579 BFGS: 406 15:06:39 -2310.727923 3.095607 BFGS: 407 15:06:40 -2311.010174 3.129327 BFGS: 408 15:06:42 -2311.290447 3.162354 BFGS: 409 15:06:43 -2311.568770 3.195756 BFGS: 410 15:06:44 -2311.845147 3.228410 BFGS: 411 15:06:45 -2312.119886 3.261016 BFGS: 412 15:06:47 -2312.392835 3.293234 BFGS: 413 15:06:48 -2312.663928 3.326290 BFGS: 414 15:06:49 -2312.933148 3.357627 BFGS: 415 15:06:50 -2313.200685 3.390591 BFGS: 416 15:06:52 -2313.466343 3.422034 BFGS: 417 15:06:53 -2313.730239 3.454719 BFGS: 418 15:06:54 -2313.992316 3.486948 BFGS: 419 15:06:55 -2314.252809 3.518374 BFGS: 420 15:06:57 -2314.511632 3.549438 BFGS: 421 15:06:58 -2314.768747 3.581372 BFGS: 422 15:06:59 -2315.024144 3.613368 BFGS: 423 15:07:00 -2315.277944 3.644873 BFGS: 424 15:07:02 -2315.530068 3.675581 BFGS: 425 15:07:03 -2315.780555 3.706574 BFGS: 426 15:07:04 -2316.029472 3.736895 BFGS: 427 15:07:06 -2316.276878 3.767792 BFGS: 428 15:07:07 -2316.522970 3.798278 BFGS: 429 15:07:09 -2316.767510 3.828363 BFGS: 430 15:07:10 -2317.010484 3.858588 BFGS: 431 15:07:11 -2317.251997 3.888360 BFGS: 432 15:07:12 -2317.491988 3.918293 BFGS: 433 15:07:14 -2317.730577 3.947778 BFGS: 434 15:07:15 -2317.967706 3.978540 BFGS: 435 15:07:16 -2318.203579 4.007836 BFGS: 436 15:07:18 -2318.437987 4.037026 BFGS: 437 15:07:19 -2318.671096 4.066075 BFGS: 438 15:07:20 -2318.902823 4.094889 BFGS: 439 15:07:21 -2319.133274 4.123722 BFGS: 440 15:07:22 -2319.362596 4.151183 BFGS: 441 15:07:24 -2319.590701 4.179953 BFGS: 442 15:07:25 -2319.817596 4.207854 BFGS: 443 15:07:26 -2320.043215 4.236463 BFGS: 444 15:07:27 -2320.267664 4.263919 BFGS: 445 15:07:28 -2320.490834 4.292302 BFGS: 446 15:07:29 -2320.712909 4.319393 BFGS: 447 15:07:30 -2320.933718 4.347437 BFGS: 448 15:07:31 -2321.153496 4.374289 BFGS: 449 15:07:32 -2321.372053 4.401886 BFGS: 450 15:07:33 -2321.589643 4.429050 BFGS: 451 15:07:34 -2321.806124 4.456132 BFGS: 452 15:07:35 -2322.021642 4.482737 BFGS: 453 15:07:37 -2322.236221 4.509259 BFGS: 454 15:07:38 -2322.449911 4.534787 BFGS: 455 15:07:39 -2322.663272 4.560924 BFGS: 456 15:07:40 -2322.875248 4.587079 BFGS: 457 15:07:41 -2323.086252 4.612865 BFGS: 458 15:07:42 -2323.296472 4.638501 BFGS: 459 15:07:43 -2323.505910 4.663936 BFGS: 460 15:07:44 -2323.714527 4.689517 BFGS: 461 15:07:45 -2323.922252 4.714477 BFGS: 462 15:07:47 -2324.129187 4.739895 BFGS: 463 15:07:48 -2324.335411 4.763868 BFGS: 464 15:07:49 -2324.540865 4.787920 BFGS: 465 15:07:50 -2324.745579 4.812123 BFGS: 466 15:07:51 -2324.949514 4.837073 BFGS: 467 15:07:52 -2325.152648 4.860375 BFGS: 468 15:07:54 -2325.355094 4.885160 BFGS: 469 15:07:55 -2325.556775 4.908352 BFGS: 470 15:07:56 -2325.757748 4.932943 BFGS: 471 15:07:57 -2325.957987 4.955633 BFGS: 472 15:07:58 -2326.157535 4.979986 BFGS: 473 15:07:59 -2326.356396 5.002260 BFGS: 474 15:08:00 -2326.554572 5.026270 BFGS: 475 15:08:02 -2326.752348 5.048152 BFGS: 476 15:08:03 -2326.949573 5.071161 BFGS: 477 15:08:04 -2327.146416 5.092814 BFGS: 478 15:08:05 -2327.342540 5.115676 BFGS: 479 15:08:06 -2327.538181 5.138424 BFGS: 480 15:08:08 -2327.733432 5.160521 BFGS: 481 15:08:09 -2327.928266 5.182619 BFGS: 482 15:08:10 -2328.122572 5.204360 BFGS: 483 15:08:11 -2328.316661 5.224558 BFGS: 484 15:08:12 -2328.510495 5.246134 BFGS: 485 15:08:13 -2328.703939 5.267567 BFGS: 486 15:08:14 -2328.897073 5.288829 BFGS: 487 15:08:15 -2329.089941 5.310414 BFGS: 488 15:08:16 -2329.282566 5.331235 BFGS: 489 15:08:17 -2329.475105 5.352400 BFGS: 490 15:08:18 -2329.667405 5.372828 BFGS: 491 15:08:20 -2329.859768 5.394132 BFGS: 492 15:08:21 -2330.052390 5.414409 BFGS: 493 15:08:22 -2330.245050 5.435290 BFGS: 494 15:08:23 -2330.437905 5.454170 BFGS: 495 15:08:24 -2330.630885 5.474525 BFGS: 496 15:08:25 -2330.824052 5.495447 BFGS: 497 15:08:27 -2331.017674 5.515881 BFGS: 498 15:08:28 -2331.211522 5.534821 BFGS: 499 15:08:29 -2331.406012 5.556167 BFGS: 500 15:08:30 -2331.600968 5.575066 BFGS: 501 15:08:31 -2331.796533 5.596615 BFGS: 502 15:08:32 -2331.992577 5.616140 BFGS: 503 15:08:33 -2332.189283 5.637785 BFGS: 504 15:08:34 -2332.386824 5.657313 BFGS: 505 15:08:35 -2332.584952 5.679052 BFGS: 506 15:08:37 -2332.783862 5.699529 BFGS: 507 15:08:38 -2332.983635 5.721238 BFGS: 508 15:08:39 -2333.184366 5.743440 BFGS: 509 15:08:40 -2333.385983 5.765328 BFGS: 510 15:08:41 -2333.588777 5.786307 BFGS: 511 15:08:42 -2333.792390 5.809076 BFGS: 512 15:08:44 -2333.996987 5.832547 BFGS: 513 15:08:45 -2334.202434 5.855539 BFGS: 514 15:08:46 -2334.408863 5.878660 BFGS: 515 15:08:47 -2334.616033 5.902039 BFGS: 516 15:08:48 -2334.824215 5.925280 BFGS: 517 15:08:49 -2335.032735 5.949814 BFGS: 518 15:08:51 -2335.242117 5.974294 BFGS: 519 15:08:52 -2335.451842 5.998274 BFGS: 520 15:08:53 -2335.661907 6.023132 BFGS: 521 15:08:54 -2335.872174 6.047968 BFGS: 522 15:08:55 -2336.082201 6.072579 BFGS: 523 15:08:56 -2336.291947 6.098467 BFGS: 524 15:08:57 -2336.501573 6.124271 BFGS: 525 15:08:58 -2336.710319 6.148851 BFGS: 526 15:08:59 -2336.918432 6.174015 BFGS: 527 15:09:00 -2337.125566 6.196604 BFGS: 528 15:09:01 -2337.331748 6.219022 BFGS: 529 15:09:02 -2337.536597 6.241002 BFGS: 530 15:09:03 -2337.740244 6.262406 BFGS: 531 15:09:05 -2337.942375 6.281048 BFGS: 532 15:09:06 -2338.143223 6.297620 BFGS: 533 15:09:07 -2338.342853 6.311790 BFGS: 534 15:09:08 -2338.541350 6.324315 BFGS: 535 15:09:09 -2338.739225 6.334161 BFGS: 536 15:09:10 -2338.937370 6.339620 BFGS: 537 15:09:11 -2339.136350 6.342538 BFGS: 538 15:09:13 -2339.337314 6.340531 BFGS: 539 15:09:14 -2339.541376 6.333938 BFGS: 540 15:09:15 -2339.749244 6.322560 BFGS: 541 15:09:16 -2339.962248 6.305998 BFGS: 542 15:09:17 -2340.182156 6.283985 BFGS: 543 15:09:18 -2340.410382 6.254342 BFGS: 544 15:09:19 -2340.648097 6.219110 BFGS: 545 15:09:21 -2340.897534 6.174275 BFGS: 546 15:09:22 -2341.160934 6.121606 BFGS: 547 15:09:23 -2341.440520 6.059101 BFGS: 548 15:09:25 -2341.738354 5.987217 BFGS: 549 15:09:26 -2342.057122 5.900770 BFGS: 550 15:09:27 -2342.395836 5.804495 BFGS: 551 15:09:28 -2342.735324 5.700052 BFGS: 552 15:09:29 -2343.077571 5.589492 BFGS: 553 15:09:30 -2343.421493 5.472320 BFGS: 554 15:09:31 -2343.768291 5.351034 BFGS: 555 15:09:33 -2344.116956 5.220596 BFGS: 556 15:09:34 -2344.467923 5.088331 BFGS: 557 15:09:35 -2344.819825 4.947168 BFGS: 558 15:09:36 -2345.172554 4.804927 BFGS: 559 15:09:37 -2345.524763 4.655422 BFGS: 560 15:09:38 -2345.875573 4.505009 BFGS: 561 15:09:39 -2346.223760 4.368127 BFGS: 562 15:09:40 -2346.568704 4.245808 BFGS: 563 15:09:41 -2346.908742 4.118412 BFGS: 564 15:09:43 -2347.243247 3.977521 BFGS: 565 15:09:44 -2347.570434 3.828876 BFGS: 566 15:09:45 -2347.889869 3.668909 BFGS: 567 15:09:46 -2348.199148 3.498382 BFGS: 568 15:09:47 -2348.498917 3.322440 BFGS: 569 15:09:48 -2348.785787 3.130389 BFGS: 570 15:09:50 -2349.060825 2.934449 BFGS: 571 15:09:51 -2349.320363 2.721373 BFGS: 572 15:09:52 -2349.565865 2.509438 BFGS: 573 15:09:53 -2349.793703 2.275594 BFGS: 574 15:09:54 -2350.005013 2.048519 BFGS: 575 15:09:55 -2350.196414 1.859621 BFGS: 576 15:09:56 -2350.368972 1.663598 BFGS: 577 15:09:57 -2350.519882 1.504402 BFGS: 578 15:09:59 -2350.649183 1.507171 BFGS: 579 15:10:00 -2350.754859 1.500182 BFGS: 580 15:10:01 -2350.836455 1.477467 BFGS: 581 15:10:02 -2350.893021 1.434847 BFGS: 582 15:10:03 -2350.923714 1.362151 BFGS: 583 15:10:04 -2350.953415 1.279724 BFGS: 584 15:10:05 -2351.010799 1.097383 BFGS: 585 15:10:06 -2351.080864 0.859521 BFGS: 586 15:10:08 -2351.128785 0.653668 BFGS: 587 15:10:09 -2351.162106 0.524202 BFGS: 588 15:10:10 -2351.190243 0.606400 BFGS: 589 15:10:11 -2351.230671 0.662676 BFGS: 590 15:10:12 -2351.314694 0.665391 BFGS: 591 15:10:13 -2351.424748 0.520064 BFGS: 592 15:10:14 -2351.503055 0.343467 BFGS: 593 15:10:15 -2351.551335 0.239398 BFGS: 594 15:10:16 -2351.573747 0.153344 BFGS: 595 15:10:17 -2351.582761 0.206137 BFGS: 596 15:10:19 -2351.594266 0.215930 BFGS: 597 15:10:20 -2351.599025 0.144754 BFGS: 598 15:10:21 -2351.600779 0.080255 BFGS: 599 15:10:22 -2351.601309 0.057065 BFGS: 600 15:10:23 -2351.601688 0.047700 BFGS: 601 15:10:24 -2351.602086 0.047150 BFGS: 602 15:10:25 -2351.602482 0.044624 BFGS: 603 15:10:26 -2351.602869 0.036265 BFGS: 604 15:10:27 -2351.603159 0.018624 BFGS: 605 15:10:28 -2351.603278 0.006580 BFGS: 606 15:10:30 -2351.603306 0.003140 BFGS: 607 15:10:31 -2351.603317 0.003143 BFGS: 608 15:10:32 -2351.603326 0.002242 BFGS: 609 15:10:33 -2351.603332 0.001076 BFGS: 610 15:10:34 -2351.603334 0.000407 BFGS: 611 15:10:35 -2351.603334 0.000184 BFGS: 612 15:10:36 -2351.603334 0.000110 BFGS: 613 15:10:37 -2351.603334 0.000020 BFGS: 614 15:10:39 -2351.603334 0.000004 BFGS: 615 15:10:40 -2351.603334 0.000002 BFGS: 616 15:10:41 -2351.603334 0.000001 BFGS: 617 15:10:42 -2351.603334 0.000000 BFGS: 618 15:10:43 -2351.603334 0.000000 BFGS: 619 15:10:45 -2351.603334 0.000000 BFGS: 620 15:10:46 -2351.603334 0.000000 BFGS: 621 15:10:47 -2351.603334 0.000000 Minimization converged after 621 steps. Maximum force component: 6.8062139549501e-09 eV/Angstrom Maximum stress component: 1.7125657057862978e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[9.89487912e-32 9.04186777e-32 3.15362309e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.39063480e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [9.22326490e-01 5.42920012e-01 9.78700675e-01] [5.77673510e-01 9.57079988e-01 4.78700675e-01] [4.57079988e-01 4.22326490e-01 2.28700675e-01] [4.29200123e-02 7.76735102e-02 7.28700675e-01] [7.76735102e-02 9.57079988e-01 2.71299325e-01] [4.22326490e-01 5.42920012e-01 7.71299325e-01] [5.42920012e-01 7.76735102e-02 2.12993251e-02] [9.57079988e-01 4.22326490e-01 5.21299325e-01] [4.22326490e-01 4.29200123e-02 4.78700675e-01] [7.76735102e-02 4.57079988e-01 9.78700675e-01] [9.57079988e-01 9.22326490e-01 7.28700675e-01] [5.42920012e-01 5.77673510e-01 2.28700675e-01] [5.77673510e-01 4.57079988e-01 7.71299325e-01] [9.22326490e-01 4.29200123e-02 2.71299325e-01] [4.29200123e-02 5.77673510e-01 5.21299325e-01] [4.57079988e-01 9.22326490e-01 2.12993251e-02] [7.10712244e-01 5.77016072e-01 8.51492118e-01] [7.89287756e-01 9.22983928e-01 3.51492118e-01] [4.22983928e-01 2.10712244e-01 1.01492118e-01] [7.70160720e-02 2.89287756e-01 6.01492118e-01] [2.89287756e-01 9.22983928e-01 3.98507882e-01] [2.10712244e-01 5.77016072e-01 8.98507882e-01] [5.77016072e-01 2.89287756e-01 1.48507882e-01] [9.22983928e-01 2.10712244e-01 6.48507882e-01] [2.10712244e-01 7.70160720e-02 3.51492118e-01] [2.89287756e-01 4.22983928e-01 8.51492118e-01] [9.22983928e-01 7.10712244e-01 6.01492118e-01] [5.77016072e-01 7.89287756e-01 1.01492118e-01] [7.89287756e-01 4.22983928e-01 8.98507882e-01] [7.10712244e-01 7.70160720e-02 3.98507882e-01] [7.70160720e-02 7.89287756e-01 6.48507882e-01] [4.22983928e-01 7.10712244e-01 1.48507882e-01] [8.74551262e-01 5.42737034e-01 7.11448576e-01] [6.25448738e-01 9.57262966e-01 2.11448576e-01] [4.57262966e-01 3.74551262e-01 9.61448576e-01] [4.27370343e-02 1.25448738e-01 4.61448576e-01] [1.25448738e-01 9.57262966e-01 5.38551424e-01] [3.74551262e-01 5.42737034e-01 3.85514239e-02] [5.42737034e-01 1.25448738e-01 2.88551424e-01] [9.57262966e-01 3.74551262e-01 7.88551424e-01] [3.74551262e-01 4.27370343e-02 2.11448576e-01] [1.25448738e-01 4.57262966e-01 7.11448576e-01] [9.57262966e-01 8.74551262e-01 4.61448576e-01] [5.42737034e-01 6.25448738e-01 9.61448576e-01] [6.25448738e-01 4.57262966e-01 3.85514239e-02] [8.74551262e-01 4.27370343e-02 5.38551424e-01] [4.27370343e-02 6.25448738e-01 7.88551424e-01] [4.57262966e-01 8.74551262e-01 2.88551424e-01] [3.14124004e-01 2.48942529e-01 8.79673878e-01] [1.85875996e-01 2.51057471e-01 3.79673878e-01] [7.51057471e-01 8.14124004e-01 1.29673878e-01] [7.48942529e-01 6.85875996e-01 6.29673878e-01] [6.85875996e-01 2.51057471e-01 3.70326122e-01] [8.14124004e-01 2.48942529e-01 8.70326122e-01] [2.48942529e-01 6.85875996e-01 1.20326122e-01] [2.51057471e-01 8.14124004e-01 6.20326122e-01] [8.14124004e-01 7.48942529e-01 3.79673878e-01] [6.85875996e-01 7.51057471e-01 8.79673878e-01] [2.51057471e-01 3.14124004e-01 6.29673878e-01] [2.48942529e-01 1.85875996e-01 1.29673878e-01] [1.85875996e-01 7.51057471e-01 8.70326122e-01] [3.14124004e-01 7.48942529e-01 3.70326122e-01] [7.48942529e-01 1.85875996e-01 6.20326122e-01] [7.51057471e-01 3.14124004e-01 1.20326122e-01] [4.70248337e-01 1.76049011e-01 8.27125647e-01] [2.97516628e-02 3.23950989e-01 3.27125647e-01] [8.23950989e-01 9.70248337e-01 7.71256471e-02] [6.76049011e-01 5.29751663e-01 5.77125647e-01] [5.29751663e-01 3.23950989e-01 4.22874353e-01] [9.70248337e-01 1.76049011e-01 9.22874353e-01] [1.76049011e-01 5.29751663e-01 1.72874353e-01] [3.23950989e-01 9.70248337e-01 6.72874353e-01] [9.70248337e-01 6.76049011e-01 3.27125647e-01] [5.29751663e-01 8.23950989e-01 8.27125647e-01] [3.23950989e-01 4.70248337e-01 5.77125647e-01] [1.76049011e-01 2.97516628e-02 7.71256471e-02] [2.97516628e-02 8.23950989e-01 9.22874353e-01] [4.70248337e-01 6.76049011e-01 4.22874353e-01] [6.76049011e-01 2.97516628e-02 6.72874353e-01] [8.23950989e-01 4.70248337e-01 1.72874353e-01] [3.34972876e-01 5.99593433e-02 9.25525350e-01] [1.65027124e-01 4.40040657e-01 4.25525350e-01] [9.40040657e-01 8.34972876e-01 1.75525350e-01] [5.59959343e-01 6.65027124e-01 6.75525350e-01] [6.65027124e-01 4.40040657e-01 3.24474650e-01] [8.34972876e-01 5.99593433e-02 8.24474650e-01] [5.99593433e-02 6.65027124e-01 7.44746499e-02] [4.40040657e-01 8.34972876e-01 5.74474650e-01] [8.34972876e-01 5.59959343e-01 4.25525350e-01] [6.65027124e-01 9.40040657e-01 9.25525350e-01] [4.40040657e-01 3.34972876e-01 6.75525350e-01] [5.99593433e-02 1.65027124e-01 1.75525350e-01] [1.65027124e-01 9.40040657e-01 8.24474650e-01] [3.34972876e-01 5.59959343e-01 3.24474650e-01] [5.59959343e-01 1.65027124e-01 5.74474650e-01] [9.40040657e-01 3.34972876e-01 7.44746499e-02] [2.20124753e-01 1.29099724e-01 6.47251929e-01] [2.79875247e-01 3.70900276e-01 1.47251929e-01] [8.70900276e-01 7.20124753e-01 8.97251929e-01] [6.29099724e-01 7.79875247e-01 3.97251929e-01] [7.79875247e-01 3.70900276e-01 6.02748071e-01] [7.20124753e-01 1.29099724e-01 1.02748071e-01] [1.29099724e-01 7.79875247e-01 3.52748071e-01] [3.70900276e-01 7.20124753e-01 8.52748071e-01] [7.20124753e-01 6.29099724e-01 1.47251929e-01] [7.79875247e-01 8.70900276e-01 6.47251929e-01] [3.70900276e-01 2.20124753e-01 3.97251929e-01] [1.29099724e-01 2.79875247e-01 8.97251929e-01] [2.79875247e-01 8.70900276e-01 1.02748071e-01] [2.20124753e-01 6.29099724e-01 6.02748071e-01] [6.29099724e-01 2.79875247e-01 8.52748071e-01] [8.70900276e-01 2.20124753e-01 3.52748071e-01]] cellpar = Cell([[12.746246793172162, 9.981850026058803e-18, 7.566597349893621e-37], [-9.981850026058817e-18, 12.746246793172157, 6.290168536813993e-19], [2.8086256973986806e-36, 6.5315055615918485e-19, 8.196949278816321]]) forces = [[-3.93714562e-48 5.02750789e-30 -1.61656321e-30] [-4.02200631e-29 4.02200631e-29 3.23312641e-30] [ 2.21561501e-66 5.15244939e-49 6.46625283e-30] [ 2.01100316e-29 2.01100316e-29 4.64761922e-30] [-5.63084703e-10 1.21364261e-09 -6.80621395e-09] [ 5.63084703e-10 -1.21364261e-09 -6.80621395e-09] [-1.21364261e-09 -5.63084703e-10 -6.80621395e-09] [ 1.21364261e-09 5.63084703e-10 -6.80621395e-09] [ 5.63084703e-10 -1.21364261e-09 6.80621395e-09] [-5.63084703e-10 1.21364261e-09 6.80621395e-09] [ 1.21364261e-09 5.63084703e-10 6.80621395e-09] [-1.21364261e-09 -5.63084703e-10 6.80621395e-09] [-5.63084703e-10 1.21364261e-09 -6.80621395e-09] [ 5.63084703e-10 -1.21364261e-09 -6.80621395e-09] [-1.21364261e-09 -5.63084703e-10 -6.80621395e-09] [ 1.21364261e-09 5.63084703e-10 -6.80621395e-09] [ 5.63084703e-10 -1.21364261e-09 6.80621395e-09] [-5.63084703e-10 1.21364261e-09 6.80621395e-09] [ 1.21364261e-09 5.63084703e-10 6.80621395e-09] [-1.21364261e-09 -5.63084703e-10 6.80621395e-09] [ 2.23728965e-09 -3.17771561e-10 3.14110850e-09] [-2.23728965e-09 3.17771561e-10 3.14110850e-09] [ 3.17771561e-10 2.23728965e-09 3.14110850e-09] [-3.17771561e-10 -2.23728965e-09 3.14110850e-09] [-2.23728965e-09 3.17771561e-10 -3.14110850e-09] [ 2.23728965e-09 -3.17771561e-10 -3.14110850e-09] [-3.17771561e-10 -2.23728965e-09 -3.14110850e-09] [ 3.17771561e-10 2.23728965e-09 -3.14110850e-09] [ 2.23728965e-09 -3.17771561e-10 3.14110850e-09] [-2.23728965e-09 3.17771561e-10 3.14110850e-09] [ 3.17771561e-10 2.23728965e-09 3.14110850e-09] [-3.17771561e-10 -2.23728965e-09 3.14110850e-09] [-2.23728965e-09 3.17771561e-10 -3.14110850e-09] [ 2.23728965e-09 -3.17771561e-10 -3.14110850e-09] [-3.17771561e-10 -2.23728965e-09 -3.14110850e-09] [ 3.17771561e-10 2.23728965e-09 -3.14110850e-09] [-9.95112881e-10 4.12075095e-09 5.83911523e-09] [ 9.95112881e-10 -4.12075095e-09 5.83911523e-09] [-4.12075095e-09 -9.95112881e-10 5.83911523e-09] [ 4.12075095e-09 9.95112881e-10 5.83911523e-09] [ 9.95112881e-10 -4.12075095e-09 -5.83911523e-09] [-9.95112881e-10 4.12075095e-09 -5.83911523e-09] [ 4.12075095e-09 9.95112881e-10 -5.83911523e-09] [-4.12075095e-09 -9.95112881e-10 -5.83911523e-09] [-9.95112881e-10 4.12075095e-09 5.83911523e-09] [ 9.95112881e-10 -4.12075095e-09 5.83911523e-09] [-4.12075095e-09 -9.95112881e-10 5.83911523e-09] [ 4.12075095e-09 9.95112881e-10 5.83911523e-09] [ 9.95112881e-10 -4.12075095e-09 -5.83911523e-09] [-9.95112881e-10 4.12075095e-09 -5.83911523e-09] [ 4.12075095e-09 9.95112881e-10 -5.83911523e-09] [-4.12075095e-09 -9.95112881e-10 -5.83911523e-09] [ 2.04041470e-09 1.95279921e-09 3.75437804e-09] [-2.04041470e-09 -1.95279921e-09 3.75437804e-09] [-1.95279921e-09 2.04041470e-09 3.75437804e-09] [ 1.95279921e-09 -2.04041470e-09 3.75437804e-09] [-2.04041470e-09 -1.95279921e-09 -3.75437804e-09] [ 2.04041470e-09 1.95279921e-09 -3.75437804e-09] [ 1.95279921e-09 -2.04041470e-09 -3.75437804e-09] [-1.95279921e-09 2.04041470e-09 -3.75437804e-09] [ 2.04041470e-09 1.95279921e-09 3.75437804e-09] [-2.04041470e-09 -1.95279921e-09 3.75437804e-09] [-1.95279921e-09 2.04041470e-09 3.75437804e-09] [ 1.95279921e-09 -2.04041470e-09 3.75437804e-09] [-2.04041470e-09 -1.95279921e-09 -3.75437804e-09] [ 2.04041470e-09 1.95279921e-09 -3.75437804e-09] [ 1.95279921e-09 -2.04041470e-09 -3.75437804e-09] [-1.95279921e-09 2.04041470e-09 -3.75437804e-09] [-1.54565788e-09 -7.98329254e-10 -2.65846983e-09] [ 1.54565788e-09 7.98329254e-10 -2.65846983e-09] [ 7.98329254e-10 -1.54565788e-09 -2.65846983e-09] [-7.98329254e-10 1.54565788e-09 -2.65846983e-09] [ 1.54565788e-09 7.98329254e-10 2.65846983e-09] [-1.54565788e-09 -7.98329254e-10 2.65846983e-09] [-7.98329254e-10 1.54565788e-09 2.65846983e-09] [ 7.98329254e-10 -1.54565788e-09 2.65846983e-09] [-1.54565788e-09 -7.98329254e-10 -2.65846983e-09] [ 1.54565788e-09 7.98329254e-10 -2.65846983e-09] [ 7.98329254e-10 -1.54565788e-09 -2.65846983e-09] [-7.98329254e-10 1.54565788e-09 -2.65846983e-09] [ 1.54565788e-09 7.98329254e-10 2.65846983e-09] [-1.54565788e-09 -7.98329254e-10 2.65846983e-09] [-7.98329254e-10 1.54565788e-09 2.65846983e-09] [ 7.98329254e-10 -1.54565788e-09 2.65846983e-09] [-9.88919660e-10 -4.65024008e-09 1.35745110e-09] [ 9.88919660e-10 4.65024008e-09 1.35745110e-09] [ 4.65024008e-09 -9.88919660e-10 1.35745110e-09] [-4.65024008e-09 9.88919660e-10 1.35745110e-09] [ 9.88919660e-10 4.65024008e-09 -1.35745110e-09] [-9.88919660e-10 -4.65024008e-09 -1.35745110e-09] [-4.65024008e-09 9.88919660e-10 -1.35745110e-09] [ 4.65024008e-09 -9.88919660e-10 -1.35745110e-09] [-9.88919660e-10 -4.65024008e-09 1.35745110e-09] [ 9.88919660e-10 4.65024008e-09 1.35745110e-09] [ 4.65024008e-09 -9.88919660e-10 1.35745110e-09] [-4.65024008e-09 9.88919660e-10 1.35745110e-09] [ 9.88919660e-10 4.65024008e-09 -1.35745110e-09] [-9.88919660e-10 -4.65024008e-09 -1.35745110e-09] [-4.65024008e-09 9.88919660e-10 -1.35745110e-09] [ 4.65024008e-09 -9.88919660e-10 -1.35745110e-09] [-5.96760035e-09 4.26964971e-09 -6.73553195e-09] [ 5.96760035e-09 -4.26964971e-09 -6.73553195e-09] [-4.26964971e-09 -5.96760035e-09 -6.73553195e-09] [ 4.26964971e-09 5.96760035e-09 -6.73553195e-09] [ 5.96760035e-09 -4.26964971e-09 6.73553195e-09] [-5.96760035e-09 4.26964971e-09 6.73553195e-09] [ 4.26964971e-09 5.96760035e-09 6.73553195e-09] [-4.26964971e-09 -5.96760035e-09 6.73553195e-09] [-5.96760035e-09 4.26964971e-09 -6.73553195e-09] [ 5.96760035e-09 -4.26964971e-09 -6.73553195e-09] [-4.26964971e-09 -5.96760035e-09 -6.73553195e-09] [ 4.26964971e-09 5.96760035e-09 -6.73553195e-09] [ 5.96760035e-09 -4.26964971e-09 6.73553195e-09] [-5.96760035e-09 4.26964971e-09 6.73553195e-09] [ 4.26964971e-09 5.96760035e-09 6.73553195e-09] [-4.26964971e-09 -5.96760035e-09 6.73553195e-09]] stress = [-1.41598200e-10 -1.41598200e-10 1.71256571e-10 1.53947546e-29 -9.43791096e-34 -1.14229205e-44] energy per atom = -20.272442533839055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0