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 11:04:57 -1787.135316 17.6329 BFGS: 1 11:04:58 -1793.220450 17.7093 BFGS: 2 11:04:59 -1797.808562 17.7316 BFGS: 3 11:04:59 -1802.013669 17.7412 BFGS: 4 11:05:00 -1806.024224 17.7459 BFGS: 5 11:05:00 -1809.917085 17.7504 BFGS: 6 11:05:00 -1813.731560 17.7485 BFGS: 7 11:05:01 -1817.484876 17.7450 BFGS: 8 11:05:01 -1821.188445 17.7399 BFGS: 9 11:05:01 -1824.849383 17.7336 BFGS: 10 11:05:01 -1828.468736 17.7265 BFGS: 11 11:05:03 -1832.049032 17.7203 BFGS: 12 11:05:04 -1835.592665 17.7121 BFGS: 13 11:05:05 -1839.100353 17.7030 BFGS: 14 11:05:06 -1842.571332 17.6936 BFGS: 15 11:05:07 -1845.998669 17.6856 BFGS: 16 11:05:09 -1849.383663 17.6760 BFGS: 17 11:05:10 -1852.727500 17.6658 BFGS: 18 11:05:11 -1856.032004 17.6575 BFGS: 19 11:05:12 -1859.296211 17.6472 BFGS: 20 11:05:14 -1862.523388 17.6385 BFGS: 21 11:05:15 -1865.714963 17.6279 BFGS: 22 11:05:16 -1868.871829 17.6182 BFGS: 23 11:05:17 -1871.995445 17.6121 BFGS: 24 11:05:19 -1875.086470 17.6014 BFGS: 25 11:05:19 -1878.148030 17.5909 BFGS: 26 11:05:21 -1881.182683 17.5808 BFGS: 27 11:05:23 -1884.192739 17.5732 BFGS: 28 11:05:24 -1887.177020 17.5640 BFGS: 29 11:05:26 -1890.139265 17.5568 BFGS: 30 11:05:28 -1893.079862 17.5474 BFGS: 31 11:05:28 -1896.001130 17.5400 BFGS: 32 11:05:29 -1898.905529 17.5309 BFGS: 33 11:05:29 -1901.793521 17.5215 BFGS: 34 11:05:30 -1904.665468 17.5132 BFGS: 35 11:05:32 -1907.522903 17.5040 BFGS: 36 11:05:33 -1910.366913 17.4956 BFGS: 37 11:05:35 -1913.198799 17.4891 BFGS: 38 11:05:36 -1916.018104 17.4809 BFGS: 39 11:05:37 -1918.827103 17.4739 BFGS: 40 11:05:38 -1921.626997 17.4675 BFGS: 41 11:05:39 -1924.417489 17.4609 BFGS: 42 11:05:39 -1927.200011 17.4534 BFGS: 43 11:05:40 -1929.974891 17.4452 BFGS: 44 11:05:41 -1932.743149 17.4379 BFGS: 45 11:05:42 -1935.504078 17.4307 BFGS: 46 11:05:43 -1938.257649 17.4236 BFGS: 47 11:05:43 -1941.003730 17.4178 BFGS: 48 11:05:43 -1943.741748 17.4107 BFGS: 49 11:05:44 -1946.471518 17.4034 BFGS: 50 11:05:45 -1949.192562 17.3962 BFGS: 51 11:05:46 -1951.904620 17.3888 BFGS: 52 11:05:47 -1954.606332 17.3812 BFGS: 53 11:05:49 -1957.297114 17.3734 BFGS: 54 11:05:50 -1959.976536 17.3666 BFGS: 55 11:05:52 -1962.643342 17.3602 BFGS: 56 11:05:53 -1965.295389 17.3510 BFGS: 57 11:05:55 -1967.932816 17.3414 BFGS: 58 11:05:57 -1970.555659 17.3310 BFGS: 59 11:05:59 -1973.162443 17.3210 BFGS: 60 11:06:00 -1975.753596 17.3090 BFGS: 61 11:06:01 -1978.326961 17.2965 BFGS: 62 11:06:02 -1980.882262 17.2830 BFGS: 63 11:06:04 -1983.418122 17.2685 BFGS: 64 11:06:04 -1985.933985 17.2552 BFGS: 65 11:06:05 -1988.428652 17.2389 BFGS: 66 11:06:06 -1990.904508 17.2233 BFGS: 67 11:06:07 -1993.358909 17.2061 BFGS: 68 11:06:09 -1995.792722 17.1894 BFGS: 69 11:06:10 -1998.205515 17.1691 BFGS: 70 11:06:11 -2000.598515 17.1481 BFGS: 71 11:06:12 -2002.970707 17.1271 BFGS: 72 11:06:12 -2005.321840 17.1060 BFGS: 73 11:06:13 -2007.651804 17.0812 BFGS: 74 11:06:14 -2009.961880 17.0552 BFGS: 75 11:06:15 -2012.251966 17.0276 BFGS: 76 11:06:15 -2014.522440 16.9995 BFGS: 77 11:06:16 -2016.773802 16.9709 BFGS: 78 11:06:17 -2019.006859 16.9411 BFGS: 79 11:06:17 -2021.222048 16.9093 BFGS: 80 11:06:18 -2023.419147 16.8779 BFGS: 81 11:06:19 -2025.599155 16.8458 BFGS: 82 11:06:20 -2027.763373 16.8123 BFGS: 83 11:06:21 -2029.910624 16.7790 BFGS: 84 11:06:22 -2032.040966 16.7438 BFGS: 85 11:06:23 -2034.155135 16.7078 BFGS: 86 11:06:25 -2036.254006 16.6738 BFGS: 87 11:06:26 -2038.337636 16.6346 BFGS: 88 11:06:27 -2040.407103 16.5965 BFGS: 89 11:06:28 -2042.462216 16.5568 BFGS: 90 11:06:29 -2044.503130 16.5180 BFGS: 91 11:06:30 -2046.529992 16.4762 BFGS: 92 11:06:31 -2048.543086 16.4352 BFGS: 93 11:06:32 -2050.542358 16.3946 BFGS: 94 11:06:32 -2052.527640 16.3521 BFGS: 95 11:06:33 -2054.499734 16.3081 BFGS: 96 11:06:34 -2056.459245 16.2647 BFGS: 97 11:06:35 -2058.406541 16.2199 BFGS: 98 11:06:35 -2060.341507 16.1753 BFGS: 99 11:06:36 -2062.264027 16.1296 BFGS: 100 11:06:37 -2064.174706 16.0842 BFGS: 101 11:06:37 -2066.073745 16.0388 BFGS: 102 11:06:38 -2067.961987 15.9932 BFGS: 103 11:06:38 -2069.838545 15.9463 BFGS: 104 11:06:39 -2071.704433 15.8988 BFGS: 105 11:06:39 -2073.558937 15.8511 BFGS: 106 11:06:40 -2075.402473 15.8038 BFGS: 107 11:06:41 -2077.236019 15.7561 BFGS: 108 11:06:41 -2079.058868 15.7081 BFGS: 109 11:06:42 -2080.871302 15.6614 BFGS: 110 11:06:43 -2082.673319 15.6132 BFGS: 111 11:06:43 -2084.465699 15.5663 BFGS: 112 11:06:44 -2086.246982 15.5190 BFGS: 113 11:06:44 -2088.017385 15.4696 BFGS: 114 11:06:45 -2089.777524 15.4210 BFGS: 115 11:06:45 -2091.527358 15.3715 BFGS: 116 11:06:46 -2093.267004 15.3218 BFGS: 117 11:06:46 -2094.996545 15.2731 BFGS: 118 11:06:47 -2096.716127 15.2238 BFGS: 119 11:06:47 -2098.426155 15.1739 BFGS: 120 11:06:48 -2100.126498 15.1246 BFGS: 121 11:06:48 -2101.817085 15.0745 BFGS: 122 11:06:49 -2103.498109 15.0243 BFGS: 123 11:06:49 -2105.169857 14.9743 BFGS: 124 11:06:50 -2106.832307 14.9238 BFGS: 125 11:06:50 -2108.485362 14.8741 BFGS: 126 11:06:51 -2110.129259 14.8238 BFGS: 127 11:06:51 -2111.763784 14.7746 BFGS: 128 11:06:52 -2113.389435 14.7251 BFGS: 129 11:06:52 -2115.005758 14.6768 BFGS: 130 11:06:53 -2116.613302 14.6264 BFGS: 131 11:06:53 -2118.211993 14.5766 BFGS: 132 11:06:54 -2119.802182 14.5297 BFGS: 133 11:06:54 -2121.382861 14.4808 BFGS: 134 11:06:55 -2122.954999 14.4319 BFGS: 135 11:06:55 -2124.518538 14.3842 BFGS: 136 11:06:55 -2126.072997 14.3342 BFGS: 137 11:06:56 -2127.618520 14.2849 BFGS: 138 11:06:57 -2129.155365 14.2358 BFGS: 139 11:06:58 -2130.683169 14.1868 BFGS: 140 11:06:58 -2132.202312 14.1406 BFGS: 141 11:06:59 -2133.711852 14.0929 BFGS: 142 11:07:00 -2135.212854 14.0425 BFGS: 143 11:07:01 -2136.705118 13.9938 BFGS: 144 11:07:01 -2138.188780 13.9440 BFGS: 145 11:07:02 -2139.663797 13.8977 BFGS: 146 11:07:03 -2141.129651 13.8486 BFGS: 147 11:07:03 -2142.587025 13.8001 BFGS: 148 11:07:03 -2144.035590 13.7497 BFGS: 149 11:07:04 -2145.475780 13.7028 BFGS: 150 11:07:05 -2146.906926 13.6540 BFGS: 151 11:07:05 -2148.329275 13.6056 BFGS: 152 11:07:06 -2149.742959 13.5589 BFGS: 153 11:07:06 -2151.147999 13.5123 BFGS: 154 11:07:07 -2152.543762 13.4623 BFGS: 155 11:07:08 -2153.930799 13.4132 BFGS: 156 11:07:08 -2155.308429 13.3635 BFGS: 157 11:07:09 -2156.677086 13.3148 BFGS: 158 11:07:09 -2158.036300 13.2675 BFGS: 159 11:07:10 -2159.386260 13.2180 BFGS: 160 11:07:10 -2160.726767 13.1689 BFGS: 161 11:07:10 -2162.057996 13.1192 BFGS: 162 11:07:11 -2163.379746 13.0709 BFGS: 163 11:07:11 -2164.691683 13.0209 BFGS: 164 11:07:11 -2165.994332 12.9779 BFGS: 165 11:07:11 -2167.286556 12.9302 BFGS: 166 11:07:12 -2168.569037 12.8817 BFGS: 167 11:07:12 -2169.841237 12.8309 BFGS: 168 11:07:12 -2171.104327 12.7838 BFGS: 169 11:07:12 -2172.356799 12.7332 BFGS: 170 11:07:12 -2173.600315 12.6860 BFGS: 171 11:07:13 -2174.833216 12.6350 BFGS: 172 11:07:13 -2176.056837 12.5873 BFGS: 173 11:07:13 -2177.269885 12.5385 BFGS: 174 11:07:14 -2178.473796 12.4910 BFGS: 175 11:07:14 -2179.666790 12.4405 BFGS: 176 11:07:15 -2180.849903 12.3907 BFGS: 177 11:07:16 -2182.022588 12.3403 BFGS: 178 11:07:16 -2183.185254 12.2901 BFGS: 179 11:07:17 -2184.337730 12.2420 BFGS: 180 11:07:18 -2185.480066 12.1912 BFGS: 181 11:07:18 -2186.612259 12.1407 BFGS: 182 11:07:19 -2187.734526 12.0924 BFGS: 183 11:07:19 -2188.846843 12.0431 BFGS: 184 11:07:19 -2189.949284 11.9941 BFGS: 185 11:07:19 -2191.041758 11.9441 BFGS: 186 11:07:21 -2192.124114 11.8920 BFGS: 187 11:07:22 -2193.196625 11.8415 BFGS: 188 11:07:22 -2194.258902 11.7895 BFGS: 189 11:07:23 -2195.311457 11.7387 BFGS: 190 11:07:24 -2196.353780 11.6867 BFGS: 191 11:07:25 -2197.386260 11.6354 BFGS: 192 11:07:25 -2198.408839 11.5863 BFGS: 193 11:07:26 -2199.421592 11.5344 BFGS: 194 11:07:26 -2200.424409 11.4822 BFGS: 195 11:07:27 -2201.417628 11.4323 BFGS: 196 11:07:27 -2202.401082 11.3801 BFGS: 197 11:07:27 -2203.374950 11.3277 BFGS: 198 11:07:28 -2204.339175 11.2752 BFGS: 199 11:07:28 -2205.294035 11.2240 BFGS: 200 11:07:28 -2206.239441 11.1733 BFGS: 201 11:07:28 -2207.175453 11.1200 BFGS: 202 11:07:29 -2208.102196 11.0673 BFGS: 203 11:07:29 -2209.019882 11.0136 BFGS: 204 11:07:30 -2209.928469 10.9608 BFGS: 205 11:07:30 -2210.828156 10.9067 BFGS: 206 11:07:30 -2211.719096 10.8570 BFGS: 207 11:07:31 -2212.601426 10.8025 BFGS: 208 11:07:31 -2213.475107 10.7497 BFGS: 209 11:07:32 -2214.340324 10.6973 BFGS: 210 11:07:32 -2215.196908 10.6443 BFGS: 211 11:07:33 -2216.045445 10.5911 BFGS: 212 11:07:33 -2216.886100 10.5403 BFGS: 213 11:07:33 -2217.718847 10.4857 BFGS: 214 11:07:34 -2218.543469 10.4347 BFGS: 215 11:07:34 -2219.359937 10.3816 BFGS: 216 11:07:35 -2220.168624 10.3275 BFGS: 217 11:07:35 -2220.969544 10.2726 BFGS: 218 11:07:35 -2221.762727 10.2217 BFGS: 219 11:07:36 -2222.548109 10.1664 BFGS: 220 11:07:36 -2223.326033 10.1131 BFGS: 221 11:07:36 -2224.096481 10.0578 BFGS: 222 11:07:37 -2224.859655 10.0047 BFGS: 223 11:07:38 -2225.615787 9.9576 BFGS: 224 11:07:38 -2226.364381 9.9036 BFGS: 225 11:07:38 -2227.105923 9.8489 BFGS: 226 11:07:38 -2227.840509 9.7949 BFGS: 227 11:07:39 -2228.568217 9.7402 BFGS: 228 11:07:39 -2229.289165 9.6887 BFGS: 229 11:07:40 -2230.003483 9.6342 BFGS: 230 11:07:40 -2230.711204 9.5805 BFGS: 231 11:07:41 -2231.412552 9.5278 BFGS: 232 11:07:42 -2232.107567 9.4740 BFGS: 233 11:07:43 -2232.796308 9.4200 BFGS: 234 11:07:44 -2233.478828 9.3677 BFGS: 235 11:07:44 -2234.155418 9.3138 BFGS: 236 11:07:45 -2234.825896 9.2604 BFGS: 237 11:07:45 -2235.490498 9.2069 BFGS: 238 11:07:46 -2236.149229 9.1539 BFGS: 239 11:07:46 -2236.802260 9.1007 BFGS: 240 11:07:46 -2237.449690 9.0517 BFGS: 241 11:07:47 -2238.091372 8.9990 BFGS: 242 11:07:48 -2238.727579 8.9464 BFGS: 243 11:07:48 -2239.358544 8.8958 BFGS: 244 11:07:49 -2239.984099 8.8434 BFGS: 245 11:07:49 -2240.604567 8.7919 BFGS: 246 11:07:50 -2241.219988 8.7421 BFGS: 247 11:07:50 -2241.830356 8.6910 BFGS: 248 11:07:50 -2242.435850 8.6402 BFGS: 249 11:07:50 -2243.036805 8.5907 BFGS: 250 11:07:50 -2243.633129 8.5399 BFGS: 251 11:07:50 -2244.225037 8.4905 BFGS: 252 11:07:50 -2244.812171 8.4403 BFGS: 253 11:07:50 -2245.395029 8.3916 BFGS: 254 11:07:50 -2245.973268 8.3420 BFGS: 255 11:07:51 -2246.547475 8.2939 BFGS: 256 11:07:51 -2247.117219 8.2452 BFGS: 257 11:07:51 -2247.683130 8.1993 BFGS: 258 11:07:51 -2248.244881 8.1519 BFGS: 259 11:07:51 -2248.802898 8.1047 BFGS: 260 11:07:51 -2249.357144 8.0629 BFGS: 261 11:07:51 -2249.907963 8.0189 BFGS: 262 11:07:51 -2250.454961 7.9742 BFGS: 263 11:07:51 -2250.998618 7.9289 BFGS: 264 11:07:51 -2251.538708 7.8845 BFGS: 265 11:07:51 -2252.075470 7.8403 BFGS: 266 11:07:52 -2252.609045 7.7980 BFGS: 267 11:07:52 -2253.139490 7.7559 BFGS: 268 11:07:52 -2253.666919 7.7138 BFGS: 269 11:07:53 -2254.191346 7.6737 BFGS: 270 11:07:53 -2254.712923 7.6352 BFGS: 271 11:07:54 -2255.231553 7.5936 BFGS: 272 11:07:54 -2255.747485 7.5552 BFGS: 273 11:07:54 -2256.260423 7.5146 BFGS: 274 11:07:55 -2256.770882 7.4763 BFGS: 275 11:07:55 -2257.278557 7.4367 BFGS: 276 11:07:56 -2257.783930 7.3993 BFGS: 277 11:07:56 -2258.286724 7.3618 BFGS: 278 11:07:56 -2258.787380 7.3275 BFGS: 279 11:07:57 -2259.285629 7.2915 BFGS: 280 11:07:58 -2259.781825 7.2561 BFGS: 281 11:07:58 -2260.275823 7.2209 BFGS: 282 11:07:59 -2260.767924 7.1865 BFGS: 283 11:07:59 -2261.257962 7.1518 BFGS: 284 11:08:00 -2261.746201 7.1184 BFGS: 285 11:08:00 -2262.232523 7.0849 BFGS: 286 11:08:01 -2262.717206 7.0541 BFGS: 287 11:08:01 -2263.200092 7.0220 BFGS: 288 11:08:01 -2263.681355 6.9918 BFGS: 289 11:08:02 -2264.161117 6.9609 BFGS: 290 11:08:02 -2264.639384 6.9305 BFGS: 291 11:08:03 -2265.116290 6.9024 BFGS: 292 11:08:03 -2265.592116 6.8750 BFGS: 293 11:08:04 -2266.066853 6.8464 BFGS: 294 11:08:04 -2266.540404 6.8178 BFGS: 295 11:08:05 -2267.012626 6.7904 BFGS: 296 11:08:05 -2267.483696 6.7640 BFGS: 297 11:08:05 -2267.953554 6.7372 BFGS: 298 11:08:06 -2268.422342 6.7106 BFGS: 299 11:08:06 -2268.889939 6.6847 BFGS: 300 11:08:07 -2269.356516 6.6586 BFGS: 301 11:08:07 -2269.822229 6.6335 BFGS: 302 11:08:08 -2270.286982 6.6086 BFGS: 303 11:08:08 -2270.750913 6.5864 BFGS: 304 11:08:09 -2271.214025 6.5625 BFGS: 305 11:08:09 -2271.676164 6.5384 BFGS: 306 11:08:10 -2272.137382 6.5152 BFGS: 307 11:08:10 -2272.597654 6.4915 BFGS: 308 11:08:10 -2273.057072 6.4705 BFGS: 309 11:08:11 -2273.515674 6.4471 BFGS: 310 11:08:11 -2273.973495 6.4262 BFGS: 311 11:08:12 -2274.430538 6.4030 BFGS: 312 11:08:13 -2274.886834 6.3815 BFGS: 313 11:08:13 -2275.342329 6.3608 BFGS: 314 11:08:13 -2275.797192 6.3389 BFGS: 315 11:08:14 -2276.251347 6.3163 BFGS: 316 11:08:15 -2276.704656 6.2953 BFGS: 317 11:08:15 -2277.156981 6.2729 BFGS: 318 11:08:15 -2277.608479 6.2517 BFGS: 319 11:08:16 -2278.059078 6.2310 BFGS: 320 11:08:16 -2278.508852 6.2095 BFGS: 321 11:08:17 -2278.957661 6.1875 BFGS: 322 11:08:17 -2279.405586 6.1680 BFGS: 323 11:08:18 -2279.852667 6.1459 BFGS: 324 11:08:18 -2280.298833 6.1239 BFGS: 325 11:08:19 -2280.743934 6.1042 BFGS: 326 11:08:19 -2281.188058 6.0844 BFGS: 327 11:08:20 -2281.631024 6.0620 BFGS: 328 11:08:20 -2282.072866 6.0394 BFGS: 329 11:08:21 -2282.513566 6.0165 BFGS: 330 11:08:21 -2282.953058 5.9935 BFGS: 331 11:08:22 -2283.391343 5.9701 BFGS: 332 11:08:22 -2283.828315 5.9467 BFGS: 333 11:08:23 -2284.264019 5.9228 BFGS: 334 11:08:23 -2284.698298 5.8988 BFGS: 335 11:08:23 -2285.131294 5.8741 BFGS: 336 11:08:24 -2285.562869 5.8499 BFGS: 337 11:08:24 -2285.993046 5.8247 BFGS: 338 11:08:25 -2286.421529 5.7996 BFGS: 339 11:08:25 -2286.848600 5.7737 BFGS: 340 11:08:26 -2287.273894 5.7477 BFGS: 341 11:08:26 -2287.697670 5.7211 BFGS: 342 11:08:27 -2288.119624 5.6942 BFGS: 343 11:08:27 -2288.539919 5.6669 BFGS: 344 11:08:28 -2288.958392 5.6410 BFGS: 345 11:08:28 -2289.375278 5.6126 BFGS: 346 11:08:29 -2289.790307 5.5839 BFGS: 347 11:08:29 -2290.203374 5.5544 BFGS: 348 11:08:30 -2290.614527 5.5256 BFGS: 349 11:08:30 -2291.023756 5.4958 BFGS: 350 11:08:30 -2291.431060 5.4659 BFGS: 351 11:08:31 -2291.836543 5.4381 BFGS: 352 11:08:31 -2292.240614 5.4109 BFGS: 353 11:08:31 -2292.642538 5.3791 BFGS: 354 11:08:31 -2293.042345 5.3457 BFGS: 355 11:08:31 -2293.439919 5.3128 BFGS: 356 11:08:32 -2293.835296 5.2782 BFGS: 357 11:08:32 -2294.228660 5.2470 BFGS: 358 11:08:33 -2294.619972 5.2128 BFGS: 359 11:08:33 -2295.009032 5.1772 BFGS: 360 11:08:33 -2295.395813 5.1428 BFGS: 361 11:08:33 -2295.780601 5.1074 BFGS: 362 11:08:34 -2296.163002 5.0695 BFGS: 363 11:08:34 -2296.543148 5.0330 BFGS: 364 11:08:35 -2296.921122 4.9928 BFGS: 365 11:08:35 -2297.297071 4.9552 BFGS: 366 11:08:36 -2297.670742 4.9151 BFGS: 367 11:08:36 -2298.042074 4.8752 BFGS: 368 11:08:37 -2298.410851 4.8332 BFGS: 369 11:08:37 -2298.777423 4.7923 BFGS: 370 11:08:37 -2299.141323 4.7489 BFGS: 371 11:08:37 -2299.503062 4.7069 BFGS: 372 11:08:38 -2299.862083 4.6620 BFGS: 373 11:08:38 -2300.219103 4.6234 BFGS: 374 11:08:39 -2300.573396 4.5798 BFGS: 375 11:08:39 -2300.925738 4.5362 BFGS: 376 11:08:39 -2301.275435 4.4914 BFGS: 377 11:08:39 -2301.623236 4.4468 BFGS: 378 11:08:40 -2301.968377 4.3982 BFGS: 379 11:08:40 -2302.311351 4.3522 BFGS: 380 11:08:40 -2302.651849 4.3021 BFGS: 381 11:08:41 -2302.990164 4.2535 BFGS: 382 11:08:41 -2303.326059 4.2041 BFGS: 383 11:08:42 -2303.659829 4.1544 BFGS: 384 11:08:42 -2303.991179 4.1024 BFGS: 385 11:08:42 -2304.320222 4.0514 BFGS: 386 11:08:42 -2304.646900 3.9982 BFGS: 387 11:08:43 -2304.971401 3.9459 BFGS: 388 11:08:43 -2305.293630 3.8924 BFGS: 389 11:08:44 -2305.613569 3.8389 BFGS: 390 11:08:44 -2305.931218 3.7835 BFGS: 391 11:08:44 -2306.246752 3.7325 BFGS: 392 11:08:45 -2306.560323 3.6770 BFGS: 393 11:08:45 -2306.871870 3.6211 BFGS: 394 11:08:45 -2307.181399 3.5644 BFGS: 395 11:08:46 -2307.488694 3.5072 BFGS: 396 11:08:46 -2307.793783 3.4491 BFGS: 397 11:08:47 -2308.096665 3.3909 BFGS: 398 11:08:47 -2308.397419 3.3346 BFGS: 399 11:08:48 -2308.696042 3.2754 BFGS: 400 11:08:48 -2308.992537 3.2148 BFGS: 401 11:08:48 -2309.286937 3.1543 BFGS: 402 11:08:49 -2309.579240 3.0929 BFGS: 403 11:08:49 -2309.869474 3.0313 BFGS: 404 11:08:50 -2310.157648 3.0287 BFGS: 405 11:08:51 -2310.443791 3.0626 BFGS: 406 11:08:51 -2310.727923 3.0956 BFGS: 407 11:08:52 -2311.010174 3.1293 BFGS: 408 11:08:52 -2311.290447 3.1624 BFGS: 409 11:08:53 -2311.568770 3.1958 BFGS: 410 11:08:53 -2311.845147 3.2284 BFGS: 411 11:08:54 -2312.119886 3.2610 BFGS: 412 11:08:54 -2312.392835 3.2932 BFGS: 413 11:08:54 -2312.663928 3.3263 BFGS: 414 11:08:54 -2312.933148 3.3576 BFGS: 415 11:08:54 -2313.200685 3.3906 BFGS: 416 11:08:55 -2313.466343 3.4220 BFGS: 417 11:08:55 -2313.730239 3.4547 BFGS: 418 11:08:55 -2313.992316 3.4869 BFGS: 419 11:08:56 -2314.252809 3.5184 BFGS: 420 11:08:56 -2314.511632 3.5494 BFGS: 421 11:08:57 -2314.768747 3.5814 BFGS: 422 11:08:57 -2315.024144 3.6134 BFGS: 423 11:08:58 -2315.277944 3.6449 BFGS: 424 11:08:58 -2315.530068 3.6756 BFGS: 425 11:08:59 -2315.780555 3.7066 BFGS: 426 11:08:59 -2316.029472 3.7369 BFGS: 427 11:09:00 -2316.276878 3.7678 BFGS: 428 11:09:00 -2316.522970 3.7983 BFGS: 429 11:09:01 -2316.767510 3.8284 BFGS: 430 11:09:01 -2317.010484 3.8586 BFGS: 431 11:09:01 -2317.251997 3.8884 BFGS: 432 11:09:02 -2317.491988 3.9183 BFGS: 433 11:09:02 -2317.730577 3.9478 BFGS: 434 11:09:02 -2317.967706 3.9785 BFGS: 435 11:09:03 -2318.203579 4.0078 BFGS: 436 11:09:03 -2318.437987 4.0370 BFGS: 437 11:09:04 -2318.671096 4.0661 BFGS: 438 11:09:04 -2318.902823 4.0949 BFGS: 439 11:09:05 -2319.133274 4.1237 BFGS: 440 11:09:05 -2319.362596 4.1512 BFGS: 441 11:09:06 -2319.590701 4.1800 BFGS: 442 11:09:06 -2319.817596 4.2079 BFGS: 443 11:09:07 -2320.043215 4.2365 BFGS: 444 11:09:07 -2320.267664 4.2639 BFGS: 445 11:09:08 -2320.490834 4.2923 BFGS: 446 11:09:09 -2320.712909 4.3194 BFGS: 447 11:09:09 -2320.933718 4.3474 BFGS: 448 11:09:10 -2321.153496 4.3743 BFGS: 449 11:09:10 -2321.372053 4.4019 BFGS: 450 11:09:11 -2321.589643 4.4290 BFGS: 451 11:09:11 -2321.806124 4.4561 BFGS: 452 11:09:12 -2322.021642 4.4827 BFGS: 453 11:09:12 -2322.236221 4.5093 BFGS: 454 11:09:13 -2322.449911 4.5348 BFGS: 455 11:09:13 -2322.663272 4.5609 BFGS: 456 11:09:14 -2322.875248 4.5871 BFGS: 457 11:09:14 -2323.086252 4.6129 BFGS: 458 11:09:15 -2323.296472 4.6385 BFGS: 459 11:09:15 -2323.505910 4.6639 BFGS: 460 11:09:16 -2323.714527 4.6895 BFGS: 461 11:09:16 -2323.922252 4.7145 BFGS: 462 11:09:17 -2324.129187 4.7399 BFGS: 463 11:09:17 -2324.335411 4.7639 BFGS: 464 11:09:18 -2324.540865 4.7879 BFGS: 465 11:09:19 -2324.745579 4.8121 BFGS: 466 11:09:19 -2324.949514 4.8371 BFGS: 467 11:09:20 -2325.152648 4.8604 BFGS: 468 11:09:20 -2325.355094 4.8852 BFGS: 469 11:09:21 -2325.556775 4.9084 BFGS: 470 11:09:21 -2325.757748 4.9329 BFGS: 471 11:09:21 -2325.957987 4.9556 BFGS: 472 11:09:22 -2326.157535 4.9800 BFGS: 473 11:09:22 -2326.356396 5.0023 BFGS: 474 11:09:23 -2326.554572 5.0263 BFGS: 475 11:09:23 -2326.752348 5.0482 BFGS: 476 11:09:23 -2326.949573 5.0712 BFGS: 477 11:09:23 -2327.146416 5.0928 BFGS: 478 11:09:24 -2327.342541 5.1157 BFGS: 479 11:09:25 -2327.538181 5.1384 BFGS: 480 11:09:25 -2327.733432 5.1605 BFGS: 481 11:09:26 -2327.928266 5.1826 BFGS: 482 11:09:26 -2328.122572 5.2044 BFGS: 483 11:09:27 -2328.316661 5.2246 BFGS: 484 11:09:27 -2328.510495 5.2461 BFGS: 485 11:09:28 -2328.703939 5.2676 BFGS: 486 11:09:28 -2328.897073 5.2888 BFGS: 487 11:09:29 -2329.089941 5.3104 BFGS: 488 11:09:29 -2329.282566 5.3312 BFGS: 489 11:09:30 -2329.475105 5.3524 BFGS: 490 11:09:30 -2329.667405 5.3728 BFGS: 491 11:09:31 -2329.859768 5.3941 BFGS: 492 11:09:31 -2330.052390 5.4144 BFGS: 493 11:09:31 -2330.245050 5.4353 BFGS: 494 11:09:32 -2330.437905 5.4542 BFGS: 495 11:09:32 -2330.630885 5.4745 BFGS: 496 11:09:33 -2330.824052 5.4954 BFGS: 497 11:09:33 -2331.017674 5.5159 BFGS: 498 11:09:33 -2331.211522 5.5348 BFGS: 499 11:09:34 -2331.406012 5.5562 BFGS: 500 11:09:34 -2331.600968 5.5751 BFGS: 501 11:09:35 -2331.796533 5.5966 BFGS: 502 11:09:35 -2331.992577 5.6161 BFGS: 503 11:09:35 -2332.189283 5.6378 BFGS: 504 11:09:36 -2332.386824 5.6573 BFGS: 505 11:09:36 -2332.584952 5.6791 BFGS: 506 11:09:37 -2332.783862 5.6995 BFGS: 507 11:09:37 -2332.983635 5.7212 BFGS: 508 11:09:37 -2333.184366 5.7434 BFGS: 509 11:09:38 -2333.385983 5.7653 BFGS: 510 11:09:38 -2333.588777 5.7863 BFGS: 511 11:09:39 -2333.792390 5.8091 BFGS: 512 11:09:39 -2333.996987 5.8325 BFGS: 513 11:09:40 -2334.202434 5.8555 BFGS: 514 11:09:40 -2334.408863 5.8787 BFGS: 515 11:09:40 -2334.616033 5.9020 BFGS: 516 11:09:41 -2334.824215 5.9253 BFGS: 517 11:09:42 -2335.032735 5.9498 BFGS: 518 11:09:42 -2335.242117 5.9743 BFGS: 519 11:09:43 -2335.451842 5.9983 BFGS: 520 11:09:43 -2335.661907 6.0231 BFGS: 521 11:09:44 -2335.872174 6.0480 BFGS: 522 11:09:44 -2336.082201 6.0726 BFGS: 523 11:09:45 -2336.291947 6.0985 BFGS: 524 11:09:45 -2336.501573 6.1243 BFGS: 525 11:09:46 -2336.710319 6.1489 BFGS: 526 11:09:46 -2336.918432 6.1740 BFGS: 527 11:09:47 -2337.125566 6.1966 BFGS: 528 11:09:47 -2337.331748 6.2190 BFGS: 529 11:09:48 -2337.536597 6.2410 BFGS: 530 11:09:48 -2337.740244 6.2624 BFGS: 531 11:09:49 -2337.942374 6.2810 BFGS: 532 11:09:49 -2338.143223 6.2976 BFGS: 533 11:09:50 -2338.342853 6.3118 BFGS: 534 11:09:50 -2338.541349 6.3243 BFGS: 535 11:09:50 -2338.739225 6.3342 BFGS: 536 11:09:51 -2338.937370 6.3396 BFGS: 537 11:09:51 -2339.136350 6.3425 BFGS: 538 11:09:52 -2339.337314 6.3405 BFGS: 539 11:09:52 -2339.541376 6.3339 BFGS: 540 11:09:53 -2339.749244 6.3226 BFGS: 541 11:09:53 -2339.962249 6.3060 BFGS: 542 11:09:53 -2340.182156 6.2840 BFGS: 543 11:09:54 -2340.410383 6.2543 BFGS: 544 11:09:54 -2340.648097 6.2191 BFGS: 545 11:09:55 -2340.897535 6.1743 BFGS: 546 11:09:55 -2341.160934 6.1216 BFGS: 547 11:09:55 -2341.440521 6.0591 BFGS: 548 11:09:56 -2341.738354 5.9872 BFGS: 549 11:09:56 -2342.057123 5.9008 BFGS: 550 11:09:57 -2342.395837 5.8045 BFGS: 551 11:09:57 -2342.735325 5.7001 BFGS: 552 11:09:58 -2343.077572 5.5895 BFGS: 553 11:09:58 -2343.421493 5.4723 BFGS: 554 11:09:59 -2343.768292 5.3510 BFGS: 555 11:09:59 -2344.116957 5.2206 BFGS: 556 11:10:00 -2344.467923 5.0883 BFGS: 557 11:10:00 -2344.819826 4.9472 BFGS: 558 11:10:01 -2345.172554 4.8049 BFGS: 559 11:10:01 -2345.524764 4.6554 BFGS: 560 11:10:02 -2345.875573 4.5050 BFGS: 561 11:10:02 -2346.223760 4.3681 BFGS: 562 11:10:03 -2346.568704 4.2458 BFGS: 563 11:10:03 -2346.908742 4.1184 BFGS: 564 11:10:04 -2347.243247 3.9775 BFGS: 565 11:10:04 -2347.570434 3.8289 BFGS: 566 11:10:05 -2347.889869 3.6689 BFGS: 567 11:10:05 -2348.199148 3.4984 BFGS: 568 11:10:05 -2348.498917 3.3224 BFGS: 569 11:10:06 -2348.785787 3.1304 BFGS: 570 11:10:06 -2349.060825 2.9344 BFGS: 571 11:10:07 -2349.320364 2.7214 BFGS: 572 11:10:07 -2349.565865 2.5094 BFGS: 573 11:10:08 -2349.793703 2.2756 BFGS: 574 11:10:08 -2350.005014 2.0485 BFGS: 575 11:10:09 -2350.196414 1.8596 BFGS: 576 11:10:09 -2350.368972 1.6636 BFGS: 577 11:10:10 -2350.519882 1.5044 BFGS: 578 11:10:11 -2350.649183 1.5072 BFGS: 579 11:10:12 -2350.754859 1.5002 BFGS: 580 11:10:12 -2350.836455 1.4775 BFGS: 581 11:10:12 -2350.893021 1.4348 BFGS: 582 11:10:13 -2350.923714 1.3622 BFGS: 583 11:10:13 -2350.953415 1.2797 BFGS: 584 11:10:14 -2351.010799 1.0974 BFGS: 585 11:10:14 -2351.080864 0.8595 BFGS: 586 11:10:15 -2351.128785 0.6537 BFGS: 587 11:10:15 -2351.162106 0.5242 BFGS: 588 11:10:16 -2351.190243 0.6064 BFGS: 589 11:10:16 -2351.230671 0.6627 BFGS: 590 11:10:17 -2351.314694 0.6654 BFGS: 591 11:10:17 -2351.424748 0.5201 BFGS: 592 11:10:18 -2351.503055 0.3435 BFGS: 593 11:10:18 -2351.551335 0.2394 BFGS: 594 11:10:19 -2351.573747 0.1533 BFGS: 595 11:10:20 -2351.582761 0.2061 BFGS: 596 11:10:20 -2351.594266 0.2159 BFGS: 597 11:10:20 -2351.599025 0.1448 BFGS: 598 11:10:20 -2351.600779 0.0803 BFGS: 599 11:10:21 -2351.601309 0.0571 BFGS: 600 11:10:21 -2351.601688 0.0477 BFGS: 601 11:10:22 -2351.602086 0.0471 BFGS: 602 11:10:22 -2351.602482 0.0446 BFGS: 603 11:10:23 -2351.602869 0.0363 BFGS: 604 11:10:23 -2351.603159 0.0186 BFGS: 605 11:10:24 -2351.603278 0.0066 BFGS: 606 11:10:24 -2351.603306 0.0031 BFGS: 607 11:10:25 -2351.603317 0.0031 BFGS: 608 11:10:25 -2351.603326 0.0022 BFGS: 609 11:10:25 -2351.603332 0.0011 BFGS: 610 11:10:26 -2351.603334 0.0004 BFGS: 611 11:10:26 -2351.603334 0.0002 BFGS: 612 11:10:27 -2351.603334 0.0001 BFGS: 613 11:10:27 -2351.603334 0.0000 BFGS: 614 11:10:28 -2351.603334 0.0000 BFGS: 615 11:10:28 -2351.603334 0.0000 BFGS: 616 11:10:29 -2351.603334 0.0000 BFGS: 617 11:10:29 -2351.603334 0.0000 BFGS: 618 11:10:30 -2351.603334 0.0000 BFGS: 619 11:10:31 -2351.603334 0.0000 BFGS: 620 11:10:31 -2351.603334 0.0000 BFGS: 621 11:10:32 -2351.603334 0.0000 Minimization converged after 621 steps. Maximum force component: 6.806323472325736e-09 eV/Angstrom Maximum stress component: 1.7126213714921865e-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 = [[0.00000000e+00 3.25199647e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 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([[12.746246793172158, -7.924670544807615e-19, -1.0563899827575832e-37], [7.924670544807851e-19, 12.746246793172157, 2.283011978856494e-19], [-1.780385669752743e-38, 2.4048904626545504e-19, 8.196949278816321]]) forces = [[-5.02750789e-30 1.50825237e-29 3.23312641e-30] [-5.02750789e-30 -1.00550158e-29 3.03105601e-30] [-1.50825237e-29 1.00550158e-29 1.80097890e-49] [-1.00550158e-29 6.25146278e-49 8.33344758e-68] [-5.63102794e-10 1.21369808e-09 -6.80632347e-09] [ 5.63102794e-10 -1.21369808e-09 -6.80632347e-09] [-1.21369808e-09 -5.63102794e-10 -6.80632347e-09] [ 1.21369808e-09 5.63102794e-10 -6.80632347e-09] [ 5.63102794e-10 -1.21369808e-09 6.80632347e-09] [-5.63102794e-10 1.21369808e-09 6.80632347e-09] [ 1.21369808e-09 5.63102794e-10 6.80632347e-09] [-1.21369808e-09 -5.63102794e-10 6.80632347e-09] [-5.63102794e-10 1.21369808e-09 -6.80632347e-09] [ 5.63102794e-10 -1.21369808e-09 -6.80632347e-09] [-1.21369808e-09 -5.63102794e-10 -6.80632347e-09] [ 1.21369808e-09 5.63102794e-10 -6.80632347e-09] [ 5.63102794e-10 -1.21369808e-09 6.80632347e-09] [-5.63102794e-10 1.21369808e-09 6.80632347e-09] [ 1.21369808e-09 5.63102794e-10 6.80632347e-09] [-1.21369808e-09 -5.63102794e-10 6.80632347e-09] [ 2.23733182e-09 -3.17501001e-10 3.14100023e-09] [-2.23733182e-09 3.17501001e-10 3.14100023e-09] [ 3.17501001e-10 2.23733182e-09 3.14100023e-09] [-3.17501001e-10 -2.23733182e-09 3.14100023e-09] [-2.23733182e-09 3.17501001e-10 -3.14100023e-09] [ 2.23733182e-09 -3.17501001e-10 -3.14100023e-09] [-3.17501001e-10 -2.23733182e-09 -3.14100023e-09] [ 3.17501001e-10 2.23733182e-09 -3.14100023e-09] [ 2.23733182e-09 -3.17501001e-10 3.14100023e-09] [-2.23733182e-09 3.17501001e-10 3.14100023e-09] [ 3.17501001e-10 2.23733182e-09 3.14100023e-09] [-3.17501001e-10 -2.23733182e-09 3.14100023e-09] [-2.23733182e-09 3.17501001e-10 -3.14100023e-09] [ 2.23733182e-09 -3.17501001e-10 -3.14100023e-09] [-3.17501001e-10 -2.23733182e-09 -3.14100023e-09] [ 3.17501001e-10 2.23733182e-09 -3.14100023e-09] [-9.95212245e-10 4.12096444e-09 5.83923802e-09] [ 9.95212245e-10 -4.12096444e-09 5.83923802e-09] [-4.12096444e-09 -9.95212245e-10 5.83923802e-09] [ 4.12096444e-09 9.95212245e-10 5.83923802e-09] [ 9.95212245e-10 -4.12096444e-09 -5.83923802e-09] [-9.95212245e-10 4.12096444e-09 -5.83923802e-09] [ 4.12096444e-09 9.95212245e-10 -5.83923802e-09] [-4.12096444e-09 -9.95212245e-10 -5.83923802e-09] [-9.95212245e-10 4.12096444e-09 5.83923802e-09] [ 9.95212245e-10 -4.12096444e-09 5.83923802e-09] [-4.12096444e-09 -9.95212245e-10 5.83923802e-09] [ 4.12096444e-09 9.95212245e-10 5.83923802e-09] [ 9.95212245e-10 -4.12096444e-09 -5.83923802e-09] [-9.95212245e-10 4.12096444e-09 -5.83923802e-09] [ 4.12096444e-09 9.95212245e-10 -5.83923802e-09] [-4.12096444e-09 -9.95212245e-10 -5.83923802e-09] [ 2.04052082e-09 1.95281836e-09 3.75457164e-09] [-2.04052082e-09 -1.95281836e-09 3.75457164e-09] [-1.95281836e-09 2.04052082e-09 3.75457164e-09] [ 1.95281836e-09 -2.04052082e-09 3.75457164e-09] [-2.04052082e-09 -1.95281836e-09 -3.75457164e-09] [ 2.04052082e-09 1.95281836e-09 -3.75457164e-09] [ 1.95281836e-09 -2.04052082e-09 -3.75457164e-09] [-1.95281836e-09 2.04052082e-09 -3.75457164e-09] [ 2.04052082e-09 1.95281836e-09 3.75457164e-09] [-2.04052082e-09 -1.95281836e-09 3.75457164e-09] [-1.95281836e-09 2.04052082e-09 3.75457164e-09] [ 1.95281836e-09 -2.04052082e-09 3.75457164e-09] [-2.04052082e-09 -1.95281836e-09 -3.75457164e-09] [ 2.04052082e-09 1.95281836e-09 -3.75457164e-09] [ 1.95281836e-09 -2.04052082e-09 -3.75457164e-09] [-1.95281836e-09 2.04052082e-09 -3.75457164e-09] [-1.54584728e-09 -7.98385316e-10 -2.65853044e-09] [ 1.54584728e-09 7.98385316e-10 -2.65853044e-09] [ 7.98385316e-10 -1.54584728e-09 -2.65853044e-09] [-7.98385316e-10 1.54584728e-09 -2.65853044e-09] [ 1.54584728e-09 7.98385316e-10 2.65853044e-09] [-1.54584728e-09 -7.98385316e-10 2.65853044e-09] [-7.98385316e-10 1.54584728e-09 2.65853044e-09] [ 7.98385316e-10 -1.54584728e-09 2.65853044e-09] [-1.54584728e-09 -7.98385316e-10 -2.65853044e-09] [ 1.54584728e-09 7.98385316e-10 -2.65853044e-09] [ 7.98385316e-10 -1.54584728e-09 -2.65853044e-09] [-7.98385316e-10 1.54584728e-09 -2.65853044e-09] [ 1.54584728e-09 7.98385316e-10 2.65853044e-09] [-1.54584728e-09 -7.98385316e-10 2.65853044e-09] [-7.98385316e-10 1.54584728e-09 2.65853044e-09] [ 7.98385316e-10 -1.54584728e-09 2.65853044e-09] [-9.88882942e-10 -4.65038827e-09 1.35742936e-09] [ 9.88882942e-10 4.65038827e-09 1.35742936e-09] [ 4.65038827e-09 -9.88882942e-10 1.35742936e-09] [-4.65038827e-09 9.88882942e-10 1.35742936e-09] [ 9.88882942e-10 4.65038827e-09 -1.35742936e-09] [-9.88882942e-10 -4.65038827e-09 -1.35742936e-09] [-4.65038827e-09 9.88882942e-10 -1.35742936e-09] [ 4.65038827e-09 -9.88882942e-10 -1.35742936e-09] [-9.88882942e-10 -4.65038827e-09 1.35742936e-09] [ 9.88882942e-10 4.65038827e-09 1.35742936e-09] [ 4.65038827e-09 -9.88882942e-10 1.35742936e-09] [-4.65038827e-09 9.88882942e-10 1.35742936e-09] [ 9.88882942e-10 4.65038827e-09 -1.35742936e-09] [-9.88882942e-10 -4.65038827e-09 -1.35742936e-09] [-4.65038827e-09 9.88882942e-10 -1.35742936e-09] [ 4.65038827e-09 -9.88882942e-10 -1.35742936e-09] [-5.96778024e-09 4.26995334e-09 -6.73570079e-09] [ 5.96778024e-09 -4.26995334e-09 -6.73570079e-09] [-4.26995334e-09 -5.96778024e-09 -6.73570079e-09] [ 4.26995334e-09 5.96778024e-09 -6.73570079e-09] [ 5.96778024e-09 -4.26995334e-09 6.73570079e-09] [-5.96778024e-09 4.26995334e-09 6.73570079e-09] [ 4.26995334e-09 5.96778024e-09 6.73570079e-09] [-4.26995334e-09 -5.96778024e-09 6.73570079e-09] [-5.96778024e-09 4.26995334e-09 -6.73570079e-09] [ 5.96778024e-09 -4.26995334e-09 -6.73570079e-09] [-4.26995334e-09 -5.96778024e-09 -6.73570079e-09] [ 4.26995334e-09 5.96778024e-09 -6.73570079e-09] [ 5.96778024e-09 -4.26995334e-09 6.73570079e-09] [-5.96778024e-09 4.26995334e-09 6.73570079e-09] [ 4.26995334e-09 5.96778024e-09 6.73570079e-09] [-4.26995334e-09 -5.96778024e-09 6.73570079e-09]] stress = [-1.41602225e-10 -1.41602225e-10 1.71262137e-10 1.29979063e-30 -4.71895548e-34 9.07037558e-47] energy per atom = -20.272442533839122 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0