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 13:36:15 -1787.135316 17.6329 BFGS: 1 13:36:15 -1793.220450 17.7093 BFGS: 2 13:36:16 -1797.808562 17.7316 BFGS: 3 13:36:16 -1802.013669 17.7412 BFGS: 4 13:36:16 -1806.024224 17.7459 BFGS: 5 13:36:16 -1809.917085 17.7504 BFGS: 6 13:36:16 -1813.731560 17.7485 BFGS: 7 13:36:16 -1817.484876 17.7450 BFGS: 8 13:36:16 -1821.188445 17.7399 BFGS: 9 13:36:17 -1824.849383 17.7336 BFGS: 10 13:36:17 -1828.468736 17.7265 BFGS: 11 13:36:17 -1832.049032 17.7203 BFGS: 12 13:36:17 -1835.592665 17.7121 BFGS: 13 13:36:17 -1839.100353 17.7030 BFGS: 14 13:36:18 -1842.571332 17.6936 BFGS: 15 13:36:18 -1845.998669 17.6856 BFGS: 16 13:36:19 -1849.383663 17.6760 BFGS: 17 13:36:19 -1852.727500 17.6658 BFGS: 18 13:36:19 -1856.032004 17.6575 BFGS: 19 13:36:19 -1859.296211 17.6472 BFGS: 20 13:36:20 -1862.523388 17.6385 BFGS: 21 13:36:20 -1865.714963 17.6279 BFGS: 22 13:36:20 -1868.871829 17.6182 BFGS: 23 13:36:20 -1871.995445 17.6121 BFGS: 24 13:36:20 -1875.086470 17.6014 BFGS: 25 13:36:21 -1878.148030 17.5909 BFGS: 26 13:36:21 -1881.182683 17.5808 BFGS: 27 13:36:21 -1884.192739 17.5732 BFGS: 28 13:36:21 -1887.177020 17.5640 BFGS: 29 13:36:22 -1890.139265 17.5568 BFGS: 30 13:36:22 -1893.079862 17.5474 BFGS: 31 13:36:22 -1896.001130 17.5400 BFGS: 32 13:36:23 -1898.905529 17.5309 BFGS: 33 13:36:23 -1901.793521 17.5215 BFGS: 34 13:36:23 -1904.665468 17.5132 BFGS: 35 13:36:23 -1907.522903 17.5040 BFGS: 36 13:36:24 -1910.366913 17.4956 BFGS: 37 13:36:24 -1913.198799 17.4891 BFGS: 38 13:36:25 -1916.018104 17.4809 BFGS: 39 13:36:25 -1918.827103 17.4739 BFGS: 40 13:36:25 -1921.626997 17.4675 BFGS: 41 13:36:26 -1924.417489 17.4609 BFGS: 42 13:36:27 -1927.200011 17.4534 BFGS: 43 13:36:27 -1929.974891 17.4452 BFGS: 44 13:36:28 -1932.743149 17.4379 BFGS: 45 13:36:29 -1935.504078 17.4307 BFGS: 46 13:36:29 -1938.257650 17.4236 BFGS: 47 13:36:30 -1941.003730 17.4178 BFGS: 48 13:36:31 -1943.741748 17.4107 BFGS: 49 13:36:32 -1946.471518 17.4034 BFGS: 50 13:36:32 -1949.192562 17.3962 BFGS: 51 13:36:33 -1951.904620 17.3888 BFGS: 52 13:36:33 -1954.606332 17.3812 BFGS: 53 13:36:34 -1957.297114 17.3734 BFGS: 54 13:36:34 -1959.976536 17.3666 BFGS: 55 13:36:35 -1962.643342 17.3602 BFGS: 56 13:36:35 -1965.295389 17.3510 BFGS: 57 13:36:36 -1967.932816 17.3414 BFGS: 58 13:36:36 -1970.555659 17.3310 BFGS: 59 13:36:37 -1973.162443 17.3210 BFGS: 60 13:36:37 -1975.753596 17.3090 BFGS: 61 13:36:38 -1978.326961 17.2965 BFGS: 62 13:36:38 -1980.882262 17.2830 BFGS: 63 13:36:39 -1983.418122 17.2685 BFGS: 64 13:36:39 -1985.933985 17.2552 BFGS: 65 13:36:40 -1988.428652 17.2389 BFGS: 66 13:36:40 -1990.904508 17.2233 BFGS: 67 13:36:41 -1993.358909 17.2061 BFGS: 68 13:36:41 -1995.792722 17.1894 BFGS: 69 13:36:42 -1998.205515 17.1691 BFGS: 70 13:36:43 -2000.598515 17.1481 BFGS: 71 13:36:44 -2002.970707 17.1271 BFGS: 72 13:36:44 -2005.321840 17.1060 BFGS: 73 13:36:45 -2007.651804 17.0812 BFGS: 74 13:36:46 -2009.961880 17.0552 BFGS: 75 13:36:46 -2012.251966 17.0276 BFGS: 76 13:36:47 -2014.522440 16.9995 BFGS: 77 13:36:48 -2016.773802 16.9709 BFGS: 78 13:36:49 -2019.006859 16.9411 BFGS: 79 13:36:51 -2021.222048 16.9093 BFGS: 80 13:36:51 -2023.419147 16.8779 BFGS: 81 13:36:52 -2025.599155 16.8458 BFGS: 82 13:36:52 -2027.763373 16.8123 BFGS: 83 13:36:53 -2029.910624 16.7790 BFGS: 84 13:36:54 -2032.040966 16.7438 BFGS: 85 13:36:55 -2034.155135 16.7078 BFGS: 86 13:36:55 -2036.254006 16.6738 BFGS: 87 13:36:56 -2038.337636 16.6346 BFGS: 88 13:36:56 -2040.407103 16.5965 BFGS: 89 13:36:57 -2042.462216 16.5568 BFGS: 90 13:36:57 -2044.503130 16.5180 BFGS: 91 13:36:58 -2046.529992 16.4762 BFGS: 92 13:36:59 -2048.543086 16.4352 BFGS: 93 13:36:59 -2050.542358 16.3946 BFGS: 94 13:37:00 -2052.527640 16.3521 BFGS: 95 13:37:00 -2054.499734 16.3081 BFGS: 96 13:37:01 -2056.459245 16.2647 BFGS: 97 13:37:01 -2058.406541 16.2199 BFGS: 98 13:37:02 -2060.341507 16.1753 BFGS: 99 13:37:02 -2062.264027 16.1296 BFGS: 100 13:37:03 -2064.174706 16.0842 BFGS: 101 13:37:03 -2066.073745 16.0388 BFGS: 102 13:37:03 -2067.961987 15.9932 BFGS: 103 13:37:04 -2069.838545 15.9463 BFGS: 104 13:37:04 -2071.704433 15.8988 BFGS: 105 13:37:04 -2073.558937 15.8511 BFGS: 106 13:37:04 -2075.402473 15.8038 BFGS: 107 13:37:05 -2077.236019 15.7561 BFGS: 108 13:37:05 -2079.058868 15.7081 BFGS: 109 13:37:05 -2080.871302 15.6614 BFGS: 110 13:37:06 -2082.673319 15.6132 BFGS: 111 13:37:06 -2084.465699 15.5663 BFGS: 112 13:37:07 -2086.246982 15.5190 BFGS: 113 13:37:08 -2088.017385 15.4696 BFGS: 114 13:37:08 -2089.777524 15.4210 BFGS: 115 13:37:08 -2091.527358 15.3715 BFGS: 116 13:37:09 -2093.267004 15.3218 BFGS: 117 13:37:09 -2094.996545 15.2731 BFGS: 118 13:37:10 -2096.716127 15.2238 BFGS: 119 13:37:10 -2098.426155 15.1739 BFGS: 120 13:37:11 -2100.126498 15.1246 BFGS: 121 13:37:11 -2101.817085 15.0745 BFGS: 122 13:37:12 -2103.498109 15.0243 BFGS: 123 13:37:12 -2105.169857 14.9743 BFGS: 124 13:37:13 -2106.832307 14.9238 BFGS: 125 13:37:13 -2108.485362 14.8741 BFGS: 126 13:37:14 -2110.129259 14.8238 BFGS: 127 13:37:14 -2111.763784 14.7746 BFGS: 128 13:37:14 -2113.389435 14.7251 BFGS: 129 13:37:15 -2115.005758 14.6768 BFGS: 130 13:37:16 -2116.613302 14.6264 BFGS: 131 13:37:16 -2118.211993 14.5766 BFGS: 132 13:37:17 -2119.802182 14.5297 BFGS: 133 13:37:17 -2121.382861 14.4808 BFGS: 134 13:37:18 -2122.954999 14.4319 BFGS: 135 13:37:18 -2124.518538 14.3842 BFGS: 136 13:37:19 -2126.072997 14.3342 BFGS: 137 13:37:19 -2127.618520 14.2849 BFGS: 138 13:37:19 -2129.155365 14.2358 BFGS: 139 13:37:19 -2130.683169 14.1868 BFGS: 140 13:37:20 -2132.202312 14.1406 BFGS: 141 13:37:20 -2133.711852 14.0929 BFGS: 142 13:37:20 -2135.212854 14.0425 BFGS: 143 13:37:21 -2136.705118 13.9938 BFGS: 144 13:37:21 -2138.188780 13.9440 BFGS: 145 13:37:21 -2139.663797 13.8977 BFGS: 146 13:37:22 -2141.129651 13.8486 BFGS: 147 13:37:22 -2142.587025 13.8001 BFGS: 148 13:37:22 -2144.035590 13.7497 BFGS: 149 13:37:22 -2145.475780 13.7028 BFGS: 150 13:37:22 -2146.906926 13.6540 BFGS: 151 13:37:23 -2148.329275 13.6056 BFGS: 152 13:37:23 -2149.742959 13.5589 BFGS: 153 13:37:23 -2151.147999 13.5123 BFGS: 154 13:37:23 -2152.543762 13.4623 BFGS: 155 13:37:23 -2153.930799 13.4132 BFGS: 156 13:37:23 -2155.308429 13.3635 BFGS: 157 13:37:23 -2156.677086 13.3148 BFGS: 158 13:37:24 -2158.036300 13.2675 BFGS: 159 13:37:24 -2159.386260 13.2180 BFGS: 160 13:37:24 -2160.726767 13.1689 BFGS: 161 13:37:24 -2162.057996 13.1192 BFGS: 162 13:37:25 -2163.379746 13.0709 BFGS: 163 13:37:25 -2164.691683 13.0209 BFGS: 164 13:37:25 -2165.994332 12.9779 BFGS: 165 13:37:26 -2167.286556 12.9302 BFGS: 166 13:37:26 -2168.569037 12.8817 BFGS: 167 13:37:26 -2169.841237 12.8309 BFGS: 168 13:37:27 -2171.104327 12.7838 BFGS: 169 13:37:27 -2172.356799 12.7332 BFGS: 170 13:37:28 -2173.600315 12.6860 BFGS: 171 13:37:28 -2174.833216 12.6350 BFGS: 172 13:37:28 -2176.056837 12.5873 BFGS: 173 13:37:28 -2177.269885 12.5385 BFGS: 174 13:37:29 -2178.473796 12.4910 BFGS: 175 13:37:29 -2179.666790 12.4405 BFGS: 176 13:37:29 -2180.849903 12.3907 BFGS: 177 13:37:30 -2182.022588 12.3403 BFGS: 178 13:37:30 -2183.185254 12.2901 BFGS: 179 13:37:31 -2184.337730 12.2420 BFGS: 180 13:37:31 -2185.480066 12.1912 BFGS: 181 13:37:32 -2186.612259 12.1407 BFGS: 182 13:37:32 -2187.734526 12.0924 BFGS: 183 13:37:33 -2188.846843 12.0431 BFGS: 184 13:37:33 -2189.949284 11.9941 BFGS: 185 13:37:34 -2191.041758 11.9441 BFGS: 186 13:37:34 -2192.124114 11.8920 BFGS: 187 13:37:35 -2193.196625 11.8415 BFGS: 188 13:37:35 -2194.258902 11.7895 BFGS: 189 13:37:36 -2195.311457 11.7387 BFGS: 190 13:37:36 -2196.353780 11.6867 BFGS: 191 13:37:37 -2197.386260 11.6354 BFGS: 192 13:37:37 -2198.408839 11.5863 BFGS: 193 13:37:37 -2199.421592 11.5344 BFGS: 194 13:37:38 -2200.424409 11.4822 BFGS: 195 13:37:38 -2201.417628 11.4323 BFGS: 196 13:37:39 -2202.401082 11.3801 BFGS: 197 13:37:39 -2203.374950 11.3277 BFGS: 198 13:37:40 -2204.339175 11.2752 BFGS: 199 13:37:41 -2205.294035 11.2240 BFGS: 200 13:37:41 -2206.239441 11.1733 BFGS: 201 13:37:41 -2207.175453 11.1200 BFGS: 202 13:37:42 -2208.102196 11.0673 BFGS: 203 13:37:42 -2209.019882 11.0136 BFGS: 204 13:37:42 -2209.928469 10.9608 BFGS: 205 13:37:43 -2210.828156 10.9067 BFGS: 206 13:37:43 -2211.719096 10.8570 BFGS: 207 13:37:43 -2212.601426 10.8025 BFGS: 208 13:37:44 -2213.475107 10.7497 BFGS: 209 13:37:44 -2214.340324 10.6973 BFGS: 210 13:37:44 -2215.196908 10.6443 BFGS: 211 13:37:45 -2216.045445 10.5911 BFGS: 212 13:37:45 -2216.886100 10.5403 BFGS: 213 13:37:46 -2217.718847 10.4857 BFGS: 214 13:37:46 -2218.543469 10.4347 BFGS: 215 13:37:46 -2219.359937 10.3816 BFGS: 216 13:37:47 -2220.168624 10.3275 BFGS: 217 13:37:47 -2220.969544 10.2726 BFGS: 218 13:37:48 -2221.762727 10.2217 BFGS: 219 13:37:49 -2222.548109 10.1664 BFGS: 220 13:37:49 -2223.326033 10.1131 BFGS: 221 13:37:50 -2224.096481 10.0578 BFGS: 222 13:37:51 -2224.859655 10.0047 BFGS: 223 13:37:52 -2225.615787 9.9576 BFGS: 224 13:37:52 -2226.364381 9.9036 BFGS: 225 13:37:52 -2227.105923 9.8489 BFGS: 226 13:37:53 -2227.840509 9.7949 BFGS: 227 13:37:53 -2228.568217 9.7402 BFGS: 228 13:37:53 -2229.289165 9.6887 BFGS: 229 13:37:53 -2230.003483 9.6342 BFGS: 230 13:37:53 -2230.711204 9.5805 BFGS: 231 13:37:54 -2231.412552 9.5278 BFGS: 232 13:37:54 -2232.107567 9.4740 BFGS: 233 13:37:54 -2232.796308 9.4200 BFGS: 234 13:37:54 -2233.478828 9.3677 BFGS: 235 13:37:55 -2234.155418 9.3138 BFGS: 236 13:37:55 -2234.825896 9.2604 BFGS: 237 13:37:55 -2235.490498 9.2069 BFGS: 238 13:37:55 -2236.149229 9.1539 BFGS: 239 13:37:55 -2236.802260 9.1007 BFGS: 240 13:37:56 -2237.449690 9.0517 BFGS: 241 13:37:56 -2238.091372 8.9990 BFGS: 242 13:37:56 -2238.727579 8.9464 BFGS: 243 13:37:57 -2239.358544 8.8958 BFGS: 244 13:37:57 -2239.984099 8.8434 BFGS: 245 13:37:57 -2240.604567 8.7919 BFGS: 246 13:37:57 -2241.219988 8.7421 BFGS: 247 13:37:57 -2241.830356 8.6910 BFGS: 248 13:37:58 -2242.435850 8.6402 BFGS: 249 13:37:58 -2243.036805 8.5907 BFGS: 250 13:37:58 -2243.633129 8.5399 BFGS: 251 13:37:58 -2244.225037 8.4905 BFGS: 252 13:37:58 -2244.812171 8.4403 BFGS: 253 13:37:59 -2245.395029 8.3916 BFGS: 254 13:37:59 -2245.973268 8.3420 BFGS: 255 13:38:00 -2246.547475 8.2939 BFGS: 256 13:38:00 -2247.117219 8.2452 BFGS: 257 13:38:00 -2247.683130 8.1993 BFGS: 258 13:38:01 -2248.244881 8.1519 BFGS: 259 13:38:01 -2248.802898 8.1047 BFGS: 260 13:38:01 -2249.357144 8.0629 BFGS: 261 13:38:01 -2249.907963 8.0189 BFGS: 262 13:38:02 -2250.454961 7.9742 BFGS: 263 13:38:02 -2250.998618 7.9289 BFGS: 264 13:38:02 -2251.538708 7.8845 BFGS: 265 13:38:03 -2252.075470 7.8403 BFGS: 266 13:38:03 -2252.609045 7.7980 BFGS: 267 13:38:03 -2253.139490 7.7559 BFGS: 268 13:38:04 -2253.666919 7.7138 BFGS: 269 13:38:04 -2254.191346 7.6737 BFGS: 270 13:38:04 -2254.712923 7.6352 BFGS: 271 13:38:04 -2255.231553 7.5936 BFGS: 272 13:38:04 -2255.747485 7.5552 BFGS: 273 13:38:05 -2256.260423 7.5146 BFGS: 274 13:38:05 -2256.770882 7.4763 BFGS: 275 13:38:05 -2257.278557 7.4367 BFGS: 276 13:38:05 -2257.783930 7.3993 BFGS: 277 13:38:06 -2258.286724 7.3618 BFGS: 278 13:38:06 -2258.787380 7.3275 BFGS: 279 13:38:06 -2259.285629 7.2915 BFGS: 280 13:38:06 -2259.781825 7.2561 BFGS: 281 13:38:07 -2260.275823 7.2209 BFGS: 282 13:38:07 -2260.767924 7.1865 BFGS: 283 13:38:07 -2261.257962 7.1518 BFGS: 284 13:38:07 -2261.746201 7.1184 BFGS: 285 13:38:08 -2262.232523 7.0849 BFGS: 286 13:38:08 -2262.717206 7.0541 BFGS: 287 13:38:08 -2263.200092 7.0220 BFGS: 288 13:38:09 -2263.681355 6.9918 BFGS: 289 13:38:09 -2264.161117 6.9609 BFGS: 290 13:38:09 -2264.639384 6.9305 BFGS: 291 13:38:09 -2265.116290 6.9024 BFGS: 292 13:38:10 -2265.592116 6.8750 BFGS: 293 13:38:10 -2266.066853 6.8464 BFGS: 294 13:38:10 -2266.540404 6.8178 BFGS: 295 13:38:11 -2267.012626 6.7904 BFGS: 296 13:38:11 -2267.483696 6.7640 BFGS: 297 13:38:11 -2267.953554 6.7372 BFGS: 298 13:38:12 -2268.422342 6.7106 BFGS: 299 13:38:12 -2268.889939 6.6847 BFGS: 300 13:38:12 -2269.356516 6.6586 BFGS: 301 13:38:13 -2269.822229 6.6335 BFGS: 302 13:38:13 -2270.286982 6.6086 BFGS: 303 13:38:13 -2270.750913 6.5864 BFGS: 304 13:38:14 -2271.214025 6.5625 BFGS: 305 13:38:14 -2271.676164 6.5384 BFGS: 306 13:38:14 -2272.137382 6.5152 BFGS: 307 13:38:15 -2272.597654 6.4915 BFGS: 308 13:38:15 -2273.057072 6.4705 BFGS: 309 13:38:15 -2273.515674 6.4471 BFGS: 310 13:38:15 -2273.973495 6.4262 BFGS: 311 13:38:16 -2274.430538 6.4030 BFGS: 312 13:38:16 -2274.886834 6.3815 BFGS: 313 13:38:16 -2275.342329 6.3608 BFGS: 314 13:38:16 -2275.797192 6.3389 BFGS: 315 13:38:17 -2276.251347 6.3163 BFGS: 316 13:38:17 -2276.704656 6.2953 BFGS: 317 13:38:17 -2277.156981 6.2729 BFGS: 318 13:38:18 -2277.608479 6.2517 BFGS: 319 13:38:18 -2278.059078 6.2310 BFGS: 320 13:38:18 -2278.508852 6.2095 BFGS: 321 13:38:19 -2278.957661 6.1875 BFGS: 322 13:38:19 -2279.405586 6.1680 BFGS: 323 13:38:19 -2279.852667 6.1459 BFGS: 324 13:38:20 -2280.298833 6.1239 BFGS: 325 13:38:20 -2280.743934 6.1042 BFGS: 326 13:38:20 -2281.188058 6.0844 BFGS: 327 13:38:21 -2281.631024 6.0620 BFGS: 328 13:38:21 -2282.072866 6.0394 BFGS: 329 13:38:21 -2282.513566 6.0165 BFGS: 330 13:38:21 -2282.953058 5.9935 BFGS: 331 13:38:21 -2283.391343 5.9701 BFGS: 332 13:38:21 -2283.828315 5.9467 BFGS: 333 13:38:22 -2284.264019 5.9228 BFGS: 334 13:38:22 -2284.698298 5.8988 BFGS: 335 13:38:22 -2285.131294 5.8741 BFGS: 336 13:38:23 -2285.562869 5.8499 BFGS: 337 13:38:23 -2285.993046 5.8247 BFGS: 338 13:38:23 -2286.421529 5.7996 BFGS: 339 13:38:24 -2286.848600 5.7737 BFGS: 340 13:38:24 -2287.273894 5.7477 BFGS: 341 13:38:24 -2287.697670 5.7211 BFGS: 342 13:38:24 -2288.119624 5.6942 BFGS: 343 13:38:25 -2288.539919 5.6669 BFGS: 344 13:38:25 -2288.958392 5.6410 BFGS: 345 13:38:25 -2289.375278 5.6126 BFGS: 346 13:38:25 -2289.790307 5.5839 BFGS: 347 13:38:26 -2290.203374 5.5544 BFGS: 348 13:38:26 -2290.614527 5.5256 BFGS: 349 13:38:26 -2291.023756 5.4958 BFGS: 350 13:38:26 -2291.431060 5.4659 BFGS: 351 13:38:26 -2291.836543 5.4381 BFGS: 352 13:38:27 -2292.240614 5.4109 BFGS: 353 13:38:27 -2292.642538 5.3791 BFGS: 354 13:38:27 -2293.042345 5.3457 BFGS: 355 13:38:27 -2293.439919 5.3128 BFGS: 356 13:38:28 -2293.835296 5.2782 BFGS: 357 13:38:28 -2294.228660 5.2470 BFGS: 358 13:38:28 -2294.619972 5.2128 BFGS: 359 13:38:28 -2295.009032 5.1772 BFGS: 360 13:38:28 -2295.395813 5.1428 BFGS: 361 13:38:29 -2295.780601 5.1074 BFGS: 362 13:38:29 -2296.163002 5.0695 BFGS: 363 13:38:29 -2296.543148 5.0330 BFGS: 364 13:38:29 -2296.921122 4.9928 BFGS: 365 13:38:30 -2297.297071 4.9552 BFGS: 366 13:38:30 -2297.670742 4.9151 BFGS: 367 13:38:30 -2298.042074 4.8752 BFGS: 368 13:38:30 -2298.410851 4.8332 BFGS: 369 13:38:30 -2298.777423 4.7923 BFGS: 370 13:38:31 -2299.141323 4.7489 BFGS: 371 13:38:31 -2299.503062 4.7069 BFGS: 372 13:38:31 -2299.862083 4.6620 BFGS: 373 13:38:32 -2300.219103 4.6234 BFGS: 374 13:38:32 -2300.573396 4.5798 BFGS: 375 13:38:32 -2300.925738 4.5362 BFGS: 376 13:38:32 -2301.275435 4.4914 BFGS: 377 13:38:32 -2301.623236 4.4468 BFGS: 378 13:38:33 -2301.968377 4.3982 BFGS: 379 13:38:33 -2302.311351 4.3522 BFGS: 380 13:38:33 -2302.651849 4.3021 BFGS: 381 13:38:33 -2302.990164 4.2535 BFGS: 382 13:38:34 -2303.326059 4.2041 BFGS: 383 13:38:34 -2303.659829 4.1544 BFGS: 384 13:38:34 -2303.991179 4.1024 BFGS: 385 13:38:34 -2304.320222 4.0514 BFGS: 386 13:38:35 -2304.646900 3.9982 BFGS: 387 13:38:35 -2304.971401 3.9459 BFGS: 388 13:38:35 -2305.293630 3.8924 BFGS: 389 13:38:35 -2305.613569 3.8389 BFGS: 390 13:38:35 -2305.931218 3.7835 BFGS: 391 13:38:36 -2306.246752 3.7325 BFGS: 392 13:38:36 -2306.560323 3.6770 BFGS: 393 13:38:36 -2306.871870 3.6211 BFGS: 394 13:38:36 -2307.181399 3.5644 BFGS: 395 13:38:37 -2307.488694 3.5072 BFGS: 396 13:38:37 -2307.793783 3.4491 BFGS: 397 13:38:37 -2308.096665 3.3909 BFGS: 398 13:38:37 -2308.397419 3.3346 BFGS: 399 13:38:37 -2308.696042 3.2754 BFGS: 400 13:38:38 -2308.992537 3.2148 BFGS: 401 13:38:38 -2309.286937 3.1543 BFGS: 402 13:38:38 -2309.579240 3.0929 BFGS: 403 13:38:38 -2309.869474 3.0313 BFGS: 404 13:38:39 -2310.157648 3.0287 BFGS: 405 13:38:39 -2310.443791 3.0626 BFGS: 406 13:38:39 -2310.727923 3.0956 BFGS: 407 13:38:40 -2311.010174 3.1293 BFGS: 408 13:38:40 -2311.290447 3.1624 BFGS: 409 13:38:40 -2311.568770 3.1958 BFGS: 410 13:38:40 -2311.845147 3.2284 BFGS: 411 13:38:41 -2312.119886 3.2610 BFGS: 412 13:38:41 -2312.392835 3.2932 BFGS: 413 13:38:41 -2312.663928 3.3263 BFGS: 414 13:38:41 -2312.933148 3.3576 BFGS: 415 13:38:41 -2313.200685 3.3906 BFGS: 416 13:38:42 -2313.466343 3.4220 BFGS: 417 13:38:42 -2313.730239 3.4547 BFGS: 418 13:38:42 -2313.992316 3.4869 BFGS: 419 13:38:42 -2314.252809 3.5184 BFGS: 420 13:38:43 -2314.511632 3.5494 BFGS: 421 13:38:43 -2314.768747 3.5814 BFGS: 422 13:38:43 -2315.024144 3.6134 BFGS: 423 13:38:43 -2315.277944 3.6449 BFGS: 424 13:38:44 -2315.530068 3.6756 BFGS: 425 13:38:44 -2315.780555 3.7066 BFGS: 426 13:38:44 -2316.029472 3.7369 BFGS: 427 13:38:44 -2316.276878 3.7678 BFGS: 428 13:38:44 -2316.522970 3.7983 BFGS: 429 13:38:45 -2316.767510 3.8284 BFGS: 430 13:38:45 -2317.010484 3.8586 BFGS: 431 13:38:45 -2317.251997 3.8884 BFGS: 432 13:38:45 -2317.491988 3.9183 BFGS: 433 13:38:46 -2317.730577 3.9478 BFGS: 434 13:38:46 -2317.967706 3.9785 BFGS: 435 13:38:46 -2318.203579 4.0078 BFGS: 436 13:38:46 -2318.437987 4.0370 BFGS: 437 13:38:46 -2318.671096 4.0661 BFGS: 438 13:38:47 -2318.902823 4.0949 BFGS: 439 13:38:47 -2319.133274 4.1237 BFGS: 440 13:38:47 -2319.362596 4.1512 BFGS: 441 13:38:47 -2319.590701 4.1800 BFGS: 442 13:38:48 -2319.817596 4.2079 BFGS: 443 13:38:48 -2320.043215 4.2365 BFGS: 444 13:38:48 -2320.267664 4.2639 BFGS: 445 13:38:48 -2320.490834 4.2923 BFGS: 446 13:38:48 -2320.712909 4.3194 BFGS: 447 13:38:49 -2320.933718 4.3474 BFGS: 448 13:38:49 -2321.153496 4.3743 BFGS: 449 13:38:49 -2321.372053 4.4019 BFGS: 450 13:38:49 -2321.589643 4.4290 BFGS: 451 13:38:50 -2321.806124 4.4561 BFGS: 452 13:38:50 -2322.021642 4.4827 BFGS: 453 13:38:50 -2322.236221 4.5093 BFGS: 454 13:38:50 -2322.449911 4.5348 BFGS: 455 13:38:50 -2322.663272 4.5609 BFGS: 456 13:38:51 -2322.875248 4.5871 BFGS: 457 13:38:51 -2323.086252 4.6129 BFGS: 458 13:38:51 -2323.296472 4.6385 BFGS: 459 13:38:51 -2323.505910 4.6639 BFGS: 460 13:38:51 -2323.714527 4.6895 BFGS: 461 13:38:52 -2323.922252 4.7145 BFGS: 462 13:38:52 -2324.129187 4.7399 BFGS: 463 13:38:52 -2324.335411 4.7639 BFGS: 464 13:38:52 -2324.540865 4.7879 BFGS: 465 13:38:53 -2324.745579 4.8121 BFGS: 466 13:38:53 -2324.949514 4.8371 BFGS: 467 13:38:53 -2325.152648 4.8604 BFGS: 468 13:38:53 -2325.355094 4.8852 BFGS: 469 13:38:53 -2325.556775 4.9084 BFGS: 470 13:38:54 -2325.757748 4.9329 BFGS: 471 13:38:54 -2325.957987 4.9556 BFGS: 472 13:38:54 -2326.157535 4.9800 BFGS: 473 13:38:54 -2326.356396 5.0023 BFGS: 474 13:38:55 -2326.554572 5.0263 BFGS: 475 13:38:55 -2326.752348 5.0482 BFGS: 476 13:38:55 -2326.949573 5.0712 BFGS: 477 13:38:55 -2327.146416 5.0928 BFGS: 478 13:38:56 -2327.342540 5.1157 BFGS: 479 13:38:56 -2327.538181 5.1384 BFGS: 480 13:38:56 -2327.733432 5.1605 BFGS: 481 13:38:56 -2327.928266 5.1826 BFGS: 482 13:38:57 -2328.122572 5.2044 BFGS: 483 13:38:57 -2328.316661 5.2246 BFGS: 484 13:38:57 -2328.510495 5.2461 BFGS: 485 13:38:57 -2328.703939 5.2676 BFGS: 486 13:38:58 -2328.897073 5.2888 BFGS: 487 13:38:58 -2329.089941 5.3104 BFGS: 488 13:38:58 -2329.282566 5.3312 BFGS: 489 13:38:59 -2329.475105 5.3524 BFGS: 490 13:38:59 -2329.667405 5.3728 BFGS: 491 13:38:59 -2329.859768 5.3941 BFGS: 492 13:39:00 -2330.052390 5.4144 BFGS: 493 13:39:00 -2330.245050 5.4353 BFGS: 494 13:39:00 -2330.437905 5.4542 BFGS: 495 13:39:01 -2330.630885 5.4745 BFGS: 496 13:39:01 -2330.824052 5.4954 BFGS: 497 13:39:01 -2331.017674 5.5159 BFGS: 498 13:39:02 -2331.211522 5.5348 BFGS: 499 13:39:02 -2331.406012 5.5562 BFGS: 500 13:39:02 -2331.600968 5.5751 BFGS: 501 13:39:03 -2331.796533 5.5966 BFGS: 502 13:39:03 -2331.992577 5.6161 BFGS: 503 13:39:03 -2332.189283 5.6378 BFGS: 504 13:39:03 -2332.386824 5.6573 BFGS: 505 13:39:04 -2332.584952 5.6791 BFGS: 506 13:39:04 -2332.783862 5.6995 BFGS: 507 13:39:04 -2332.983635 5.7212 BFGS: 508 13:39:05 -2333.184366 5.7434 BFGS: 509 13:39:05 -2333.385983 5.7653 BFGS: 510 13:39:05 -2333.588777 5.7863 BFGS: 511 13:39:05 -2333.792390 5.8091 BFGS: 512 13:39:05 -2333.996987 5.8325 BFGS: 513 13:39:06 -2334.202434 5.8555 BFGS: 514 13:39:06 -2334.408863 5.8787 BFGS: 515 13:39:06 -2334.616033 5.9020 BFGS: 516 13:39:06 -2334.824215 5.9253 BFGS: 517 13:39:07 -2335.032735 5.9498 BFGS: 518 13:39:07 -2335.242117 5.9743 BFGS: 519 13:39:07 -2335.451842 5.9983 BFGS: 520 13:39:07 -2335.661907 6.0231 BFGS: 521 13:39:08 -2335.872174 6.0480 BFGS: 522 13:39:08 -2336.082201 6.0726 BFGS: 523 13:39:08 -2336.291947 6.0985 BFGS: 524 13:39:08 -2336.501573 6.1243 BFGS: 525 13:39:09 -2336.710319 6.1489 BFGS: 526 13:39:09 -2336.918432 6.1740 BFGS: 527 13:39:09 -2337.125566 6.1966 BFGS: 528 13:39:09 -2337.331748 6.2190 BFGS: 529 13:39:09 -2337.536597 6.2410 BFGS: 530 13:39:10 -2337.740244 6.2624 BFGS: 531 13:39:10 -2337.942375 6.2810 BFGS: 532 13:39:10 -2338.143223 6.2976 BFGS: 533 13:39:10 -2338.342853 6.3118 BFGS: 534 13:39:10 -2338.541350 6.3243 BFGS: 535 13:39:11 -2338.739225 6.3342 BFGS: 536 13:39:11 -2338.937370 6.3396 BFGS: 537 13:39:11 -2339.136350 6.3425 BFGS: 538 13:39:11 -2339.337314 6.3405 BFGS: 539 13:39:12 -2339.541376 6.3339 BFGS: 540 13:39:12 -2339.749244 6.3226 BFGS: 541 13:39:12 -2339.962248 6.3060 BFGS: 542 13:39:12 -2340.182156 6.2840 BFGS: 543 13:39:13 -2340.410382 6.2543 BFGS: 544 13:39:13 -2340.648097 6.2191 BFGS: 545 13:39:13 -2340.897534 6.1743 BFGS: 546 13:39:13 -2341.160934 6.1216 BFGS: 547 13:39:14 -2341.440520 6.0591 BFGS: 548 13:39:14 -2341.738354 5.9872 BFGS: 549 13:39:14 -2342.057122 5.9008 BFGS: 550 13:39:14 -2342.395836 5.8045 BFGS: 551 13:39:14 -2342.735324 5.7001 BFGS: 552 13:39:15 -2343.077571 5.5895 BFGS: 553 13:39:15 -2343.421493 5.4723 BFGS: 554 13:39:15 -2343.768291 5.3510 BFGS: 555 13:39:15 -2344.116956 5.2206 BFGS: 556 13:39:15 -2344.467923 5.0883 BFGS: 557 13:39:15 -2344.819825 4.9472 BFGS: 558 13:39:15 -2345.172554 4.8049 BFGS: 559 13:39:16 -2345.524763 4.6554 BFGS: 560 13:39:16 -2345.875573 4.5050 BFGS: 561 13:39:16 -2346.223760 4.3681 BFGS: 562 13:39:16 -2346.568704 4.2458 BFGS: 563 13:39:16 -2346.908742 4.1184 BFGS: 564 13:39:17 -2347.243247 3.9775 BFGS: 565 13:39:17 -2347.570434 3.8289 BFGS: 566 13:39:17 -2347.889869 3.6689 BFGS: 567 13:39:17 -2348.199148 3.4984 BFGS: 568 13:39:18 -2348.498917 3.3224 BFGS: 569 13:39:18 -2348.785787 3.1304 BFGS: 570 13:39:18 -2349.060825 2.9344 BFGS: 571 13:39:18 -2349.320363 2.7214 BFGS: 572 13:39:18 -2349.565865 2.5094 BFGS: 573 13:39:18 -2349.793703 2.2756 BFGS: 574 13:39:19 -2350.005013 2.0485 BFGS: 575 13:39:19 -2350.196414 1.8596 BFGS: 576 13:39:19 -2350.368972 1.6636 BFGS: 577 13:39:19 -2350.519882 1.5044 BFGS: 578 13:39:19 -2350.649183 1.5072 BFGS: 579 13:39:20 -2350.754859 1.5002 BFGS: 580 13:39:20 -2350.836455 1.4775 BFGS: 581 13:39:20 -2350.893021 1.4348 BFGS: 582 13:39:20 -2350.923714 1.3622 BFGS: 583 13:39:21 -2350.953415 1.2797 BFGS: 584 13:39:21 -2351.010799 1.0974 BFGS: 585 13:39:21 -2351.080864 0.8595 BFGS: 586 13:39:21 -2351.128785 0.6537 BFGS: 587 13:39:21 -2351.162106 0.5242 BFGS: 588 13:39:22 -2351.190243 0.6064 BFGS: 589 13:39:22 -2351.230671 0.6627 BFGS: 590 13:39:22 -2351.314694 0.6654 BFGS: 591 13:39:23 -2351.424748 0.5201 BFGS: 592 13:39:23 -2351.503055 0.3435 BFGS: 593 13:39:23 -2351.551335 0.2394 BFGS: 594 13:39:23 -2351.573747 0.1533 BFGS: 595 13:39:24 -2351.582761 0.2061 BFGS: 596 13:39:24 -2351.594266 0.2159 BFGS: 597 13:39:24 -2351.599025 0.1448 BFGS: 598 13:39:25 -2351.600779 0.0803 BFGS: 599 13:39:25 -2351.601309 0.0571 BFGS: 600 13:39:25 -2351.601688 0.0477 BFGS: 601 13:39:25 -2351.602086 0.0471 BFGS: 602 13:39:26 -2351.602482 0.0446 BFGS: 603 13:39:26 -2351.602869 0.0363 BFGS: 604 13:39:26 -2351.603159 0.0186 BFGS: 605 13:39:26 -2351.603278 0.0066 BFGS: 606 13:39:27 -2351.603306 0.0031 BFGS: 607 13:39:27 -2351.603317 0.0031 BFGS: 608 13:39:27 -2351.603326 0.0022 BFGS: 609 13:39:27 -2351.603332 0.0011 BFGS: 610 13:39:28 -2351.603334 0.0004 BFGS: 611 13:39:28 -2351.603334 0.0002 BFGS: 612 13:39:28 -2351.603334 0.0001 BFGS: 613 13:39:28 -2351.603334 0.0000 BFGS: 614 13:39:29 -2351.603334 0.0000 BFGS: 615 13:39:29 -2351.603334 0.0000 BFGS: 616 13:39:29 -2351.603334 0.0000 BFGS: 617 13:39:29 -2351.603334 0.0000 BFGS: 618 13:39:29 -2351.603334 0.0000 BFGS: 619 13:39:29 -2351.603334 0.0000 BFGS: 620 13:39:29 -2351.603334 0.0000 BFGS: 621 13:39:30 -2351.603334 0.0000 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