element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 16:47:59 -2410.812105 33.8046 BFGS: 1 16:48:00 -2414.242790 33.6735 BFGS: 2 16:48:00 -2415.289370 33.5558 BFGS: 3 16:48:00 -2415.429511 33.4433 BFGS: 4 16:48:01 -2415.094228 33.3337 BFGS: 5 16:48:01 -2414.466497 33.2259 BFGS: 6 16:48:01 -2413.640190 33.1195 BFGS: 7 16:48:01 -2412.671514 33.0143 BFGS: 8 16:48:01 -2411.596224 32.9100 BFGS: 9 16:48:01 -2410.438476 32.8066 BFGS: 10 16:48:02 -2409.218589 33.5266 BFGS: 11 16:48:02 -2408.001483 32.6013 BFGS: 12 16:48:02 -2406.920509 32.4990 BFGS: 13 16:48:02 -2405.766494 32.3976 BFGS: 14 16:48:03 -2404.554540 32.2970 BFGS: 15 16:48:03 -2403.297110 32.1971 BFGS: 16 16:48:03 -2402.003873 32.0980 BFGS: 17 16:48:03 -2400.682412 31.9996 BFGS: 18 16:48:03 -2399.342408 32.7124 BFGS: 19 16:48:03 -2398.019875 31.8039 BFGS: 20 16:48:04 -2396.827794 31.7064 BFGS: 21 16:48:04 -2395.605116 31.6098 BFGS: 22 16:48:04 -2394.361706 31.5139 BFGS: 23 16:48:04 -2393.108400 32.2218 BFGS: 24 16:48:04 -2391.846964 32.1249 BFGS: 25 16:48:04 -2390.577315 31.2287 BFGS: 26 16:48:04 -2389.447124 31.1346 BFGS: 27 16:48:04 -2388.314058 31.0413 BFGS: 28 16:48:05 -2387.189773 30.9485 BFGS: 29 16:48:05 -2386.081355 30.8563 BFGS: 30 16:48:05 -2384.994245 30.7646 BFGS: 31 16:48:05 -2383.929174 30.6731 BFGS: 32 16:48:05 -2382.882105 30.5819 BFGS: 33 16:48:05 -2381.848241 31.2788 BFGS: 34 16:48:05 -2380.804984 30.4000 BFGS: 35 16:48:05 -2379.911092 30.3090 BFGS: 36 16:48:06 -2379.009299 30.2185 BFGS: 37 16:48:06 -2378.099236 30.1284 BFGS: 38 16:48:06 -2377.180342 30.0386 BFGS: 39 16:48:06 -2376.252646 29.9492 BFGS: 40 16:48:06 -2375.315450 29.8601 BFGS: 41 16:48:06 -2374.368395 29.7714 BFGS: 42 16:48:07 -2373.410789 29.6830 BFGS: 43 16:48:07 -2372.442824 29.5949 BFGS: 44 16:48:07 -2371.463975 29.5072 BFGS: 45 16:48:07 -2370.473817 29.4198 BFGS: 46 16:48:07 -2369.472742 29.3327 BFGS: 47 16:48:07 -2368.459811 29.2459 BFGS: 48 16:48:07 -2367.435268 29.1595 BFGS: 49 16:48:07 -2366.398556 29.0734 BFGS: 50 16:48:07 -2365.350537 28.9877 BFGS: 51 16:48:07 -2364.290552 28.9022 BFGS: 52 16:48:07 -2363.219073 28.8171 BFGS: 53 16:48:08 -2362.135504 28.7323 BFGS: 54 16:48:08 -2361.040726 28.6479 BFGS: 55 16:48:08 -2359.934631 28.5638 BFGS: 56 16:48:08 -2358.817333 28.4800 BFGS: 57 16:48:09 -2357.689632 28.3965 BFGS: 58 16:48:09 -2356.550977 28.3134 BFGS: 59 16:48:09 -2355.402110 28.2306 BFGS: 60 16:48:09 -2354.243577 28.1481 BFGS: 61 16:48:09 -2353.075186 28.0659 BFGS: 62 16:48:10 -2351.897392 27.9840 BFGS: 63 16:48:10 -2350.710449 27.9025 BFGS: 64 16:48:10 -2349.515944 28.5637 BFGS: 65 16:48:10 -2348.326808 27.7395 BFGS: 66 16:48:11 -2347.190865 27.6583 BFGS: 67 16:48:11 -2346.039165 27.5777 BFGS: 68 16:48:11 -2344.872683 27.4975 BFGS: 69 16:48:11 -2343.692587 27.4177 BFGS: 70 16:48:11 -2342.499698 27.3383 BFGS: 71 16:48:12 -2341.295386 27.2593 BFGS: 72 16:48:12 -2340.081667 27.9115 BFGS: 73 16:48:12 -2338.868603 27.1013 BFGS: 74 16:48:13 -2337.701445 27.0226 BFGS: 75 16:48:13 -2336.518701 26.9444 BFGS: 76 16:48:14 -2335.322211 26.8667 BFGS: 77 16:48:14 -2334.113084 26.7894 BFGS: 78 16:48:14 -2332.892547 26.7125 BFGS: 79 16:48:14 -2331.660961 26.6359 BFGS: 80 16:48:15 -2330.419613 26.5597 BFGS: 81 16:48:15 -2329.170813 27.2018 BFGS: 82 16:48:15 -2327.923717 26.4071 BFGS: 83 16:48:16 -2326.719020 26.3310 BFGS: 84 16:48:16 -2325.502171 26.2555 BFGS: 85 16:48:16 -2324.274020 26.1804 BFGS: 86 16:48:16 -2323.035643 26.1057 BFGS: 87 16:48:17 -2321.789588 26.7410 BFGS: 88 16:48:17 -2320.544071 25.9563 BFGS: 89 16:48:17 -2319.337773 25.8819 BFGS: 90 16:48:17 -2318.121167 26.5134 BFGS: 91 16:48:17 -2316.900541 25.7335 BFGS: 92 16:48:17 -2315.715608 25.6598 BFGS: 93 16:48:18 -2314.517955 25.5867 BFGS: 94 16:48:18 -2313.309069 25.5139 BFGS: 95 16:48:18 -2312.090178 25.4416 BFGS: 96 16:48:18 -2310.861915 25.3695 BFGS: 97 16:48:19 -2309.625427 25.2977 BFGS: 98 16:48:19 -2308.380849 25.2263 BFGS: 99 16:48:19 -2307.129730 25.1552 BFGS: 100 16:48:19 -2305.872726 25.0842 BFGS: 101 16:48:20 -2304.610198 25.0136 BFGS: 102 16:48:20 -2303.342406 24.9432 BFGS: 103 16:48:20 -2302.069932 24.8731 BFGS: 104 16:48:20 -2300.793181 24.8032 BFGS: 105 16:48:20 -2299.512987 24.7335 BFGS: 106 16:48:21 -2298.229572 24.6641 BFGS: 107 16:48:21 -2296.943133 24.5950 BFGS: 108 16:48:21 -2295.653772 24.5261 BFGS: 109 16:48:21 -2294.362412 24.4574 BFGS: 110 16:48:21 -2293.068961 24.3890 BFGS: 111 16:48:22 -2291.773869 24.3207 BFGS: 112 16:48:22 -2290.477299 24.2528 BFGS: 113 16:48:22 -2289.179592 24.1851 BFGS: 114 16:48:22 -2287.880522 24.1176 BFGS: 115 16:48:23 -2286.580649 24.0503 BFGS: 116 16:48:23 -2285.280349 23.9832 BFGS: 117 16:48:23 -2283.979366 23.9164 BFGS: 118 16:48:23 -2282.677993 23.8498 BFGS: 119 16:48:23 -2281.376963 23.7833 BFGS: 120 16:48:24 -2280.075527 23.7172 BFGS: 121 16:48:24 -2278.774205 23.6513 BFGS: 122 16:48:24 -2277.473107 23.5856 BFGS: 123 16:48:24 -2276.172315 23.5202 BFGS: 124 16:48:24 -2274.872096 23.4550 BFGS: 125 16:48:25 -2273.572688 23.3900 BFGS: 126 16:48:25 -2272.273289 23.3252 BFGS: 127 16:48:25 -2270.975315 23.2607 BFGS: 128 16:48:25 -2269.678083 23.1963 BFGS: 129 16:48:25 -2268.381726 23.1322 BFGS: 130 16:48:26 -2267.086355 23.0683 BFGS: 131 16:48:26 -2265.792319 23.0046 BFGS: 132 16:48:26 -2264.499377 22.9412 BFGS: 133 16:48:26 -2263.207412 22.8779 BFGS: 134 16:48:27 -2261.916879 22.8149 BFGS: 135 16:48:27 -2260.627866 22.7521 BFGS: 136 16:48:27 -2259.339414 22.3858 BFGS: 137 16:48:27 -2258.072537 22.3239 BFGS: 138 16:48:28 -2256.806258 22.2623 BFGS: 139 16:48:28 -2255.541192 22.2009 BFGS: 140 16:48:28 -2254.276782 22.1398 BFGS: 141 16:48:28 -2253.013584 22.0789 BFGS: 142 16:48:29 -2251.751635 22.0182 BFGS: 143 16:48:29 -2250.491042 21.9577 BFGS: 144 16:48:29 -2249.231500 21.8974 BFGS: 145 16:48:30 -2247.974254 22.1372 BFGS: 146 16:48:30 -2246.719695 21.7769 BFGS: 147 16:48:30 -2245.485846 21.7168 BFGS: 148 16:48:30 -2244.253148 21.6569 BFGS: 149 16:48:31 -2243.020730 21.5973 BFGS: 150 16:48:31 -2241.789701 21.8358 BFGS: 151 16:48:31 -2240.560592 21.4784 BFGS: 152 16:48:31 -2239.352265 21.4190 BFGS: 153 16:48:31 -2238.143265 21.3600 BFGS: 154 16:48:32 -2236.934300 21.3013 BFGS: 155 16:48:32 -2235.725739 21.2427 BFGS: 156 16:48:32 -2234.517420 21.1844 BFGS: 157 16:48:32 -2233.310103 21.1263 BFGS: 158 16:48:33 -2232.103150 21.0684 BFGS: 159 16:48:33 -2230.897120 21.0107 BFGS: 160 16:48:33 -2229.691728 20.9532 BFGS: 161 16:48:33 -2228.487338 20.8959 BFGS: 162 16:48:34 -2227.284964 21.1314 BFGS: 163 16:48:34 -2226.085814 20.7812 BFGS: 164 16:48:34 -2224.906523 20.7241 BFGS: 165 16:48:35 -2223.727507 20.6672 BFGS: 166 16:48:35 -2222.549011 20.6105 BFGS: 167 16:48:35 -2221.370809 20.5541 BFGS: 168 16:48:35 -2220.193372 20.4979 BFGS: 169 16:48:36 -2219.017701 20.7316 BFGS: 170 16:48:36 -2217.845612 20.3855 BFGS: 171 16:48:36 -2216.692839 20.3294 BFGS: 172 16:48:36 -2215.540067 20.2736 BFGS: 173 16:48:37 -2214.388078 20.2180 BFGS: 174 16:48:37 -2213.236047 20.1627 BFGS: 175 16:48:37 -2212.084585 20.1075 BFGS: 176 16:48:37 -2210.933776 20.0526 BFGS: 177 16:48:38 -2209.784014 19.9977 BFGS: 178 16:48:38 -2208.635796 20.2291 BFGS: 179 16:48:38 -2207.491701 19.8881 BFGS: 180 16:48:39 -2206.366879 19.8335 BFGS: 181 16:48:39 -2205.242160 19.7791 BFGS: 182 16:48:39 -2204.118006 19.7248 BFGS: 183 16:48:40 -2202.994413 19.6709 BFGS: 184 16:48:40 -2201.871561 19.6171 BFGS: 185 16:48:41 -2200.749317 19.5635 BFGS: 186 16:48:41 -2199.627852 19.5100 BFGS: 187 16:48:41 -2198.507021 19.4568 BFGS: 188 16:48:41 -2197.388800 19.6855 BFGS: 189 16:48:42 -2196.275136 19.3503 BFGS: 190 16:48:42 -2195.180623 19.2971 BFGS: 191 16:48:43 -2194.086310 19.2442 BFGS: 192 16:48:43 -2192.992683 19.1915 BFGS: 193 16:48:43 -2191.899706 19.1391 BFGS: 194 16:48:44 -2190.807742 19.0868 BFGS: 195 16:48:44 -2189.716639 19.0347 BFGS: 196 16:48:44 -2188.626542 18.9827 BFGS: 197 16:48:45 -2187.537286 18.9309 BFGS: 198 16:48:45 -2186.449313 18.8793 BFGS: 199 16:48:45 -2185.362631 18.8278 BFGS: 200 16:48:46 -2184.277046 18.7765 BFGS: 201 16:48:46 -2183.192954 18.7253 BFGS: 202 16:48:46 -2182.111615 18.9504 BFGS: 203 16:48:47 -2181.036320 18.6229 BFGS: 204 16:48:47 -2179.980291 18.5718 BFGS: 205 16:48:47 -2178.925268 18.5209 BFGS: 206 16:48:48 -2177.871102 18.4702 BFGS: 207 16:48:48 -2176.818042 18.4197 BFGS: 208 16:48:48 -2175.765755 18.3694 BFGS: 209 16:48:49 -2174.715134 18.3193 BFGS: 210 16:48:49 -2173.666909 18.5422 BFGS: 211 16:48:49 -2172.625385 18.2190 BFGS: 212 16:48:49 -2171.602543 18.1689 BFGS: 213 16:48:50 -2170.580716 18.1191 BFGS: 214 16:48:50 -2169.559861 18.0695 BFGS: 215 16:48:50 -2168.540468 18.0199 BFGS: 216 16:48:50 -2167.522330 17.9707 BFGS: 217 16:48:51 -2166.506539 18.1916 BFGS: 218 16:48:51 -2165.497706 17.8720 BFGS: 219 16:48:51 -2164.507187 17.8228 BFGS: 220 16:48:51 -2163.517744 17.7737 BFGS: 221 16:48:51 -2162.529383 17.7249 BFGS: 222 16:48:52 -2161.542353 17.6763 BFGS: 223 16:48:52 -2160.556317 17.6278 BFGS: 224 16:48:52 -2159.571909 17.5795 BFGS: 225 16:48:52 -2158.589013 17.5313 BFGS: 226 16:48:53 -2157.608680 17.7498 BFGS: 227 16:48:53 -2156.636643 17.4348 BFGS: 228 16:48:53 -2155.683529 17.8467 BFGS: 229 16:48:53 -2154.747294 17.3378 BFGS: 230 16:48:54 -2153.838303 17.2893 BFGS: 231 16:48:54 -2152.930193 17.2412 BFGS: 232 16:48:54 -2152.022916 17.1933 BFGS: 233 16:48:54 -2151.117878 17.5950 BFGS: 234 16:48:55 -2150.229442 17.0972 BFGS: 235 16:48:55 -2149.366419 17.0492 BFGS: 236 16:48:55 -2148.504127 17.0014 BFGS: 237 16:48:56 -2147.642193 16.9539 BFGS: 238 16:48:56 -2146.780663 16.5550 BFGS: 239 16:48:56 -2145.938231 16.5083 BFGS: 240 16:48:57 -2145.097698 16.8125 BFGS: 241 16:48:57 -2144.269270 16.4148 BFGS: 242 16:48:57 -2143.459537 16.3681 BFGS: 243 16:48:57 -2142.650412 16.3216 BFGS: 244 16:48:58 -2141.842286 16.2754 BFGS: 245 16:48:58 -2141.035139 16.2292 BFGS: 246 16:48:58 -2140.229486 16.1833 BFGS: 247 16:48:59 -2139.425418 16.1374 BFGS: 248 16:48:59 -2138.622517 16.0917 BFGS: 249 16:48:59 -2137.821558 16.0461 BFGS: 250 16:49:00 -2137.022363 16.0006 BFGS: 251 16:49:00 -2136.224290 15.5560 BFGS: 252 16:49:01 -2135.447823 15.5114 BFGS: 253 16:49:01 -2134.673058 15.4670 BFGS: 254 16:49:01 -2133.899970 15.4227 BFGS: 255 16:49:02 -2133.128803 15.3784 BFGS: 256 16:49:02 -2132.360071 15.3343 BFGS: 257 16:49:02 -2131.593713 15.2903 BFGS: 258 16:49:03 -2130.829731 15.2463 BFGS: 259 16:49:03 -2130.068393 15.2025 BFGS: 260 16:49:03 -2129.309571 15.1587 BFGS: 261 16:49:04 -2128.553753 15.1150 BFGS: 262 16:49:04 -2127.800890 15.0714 BFGS: 263 16:49:04 -2127.051108 15.0279 BFGS: 264 16:49:05 -2126.304297 14.9845 BFGS: 265 16:49:05 -2125.560633 14.9411 BFGS: 266 16:49:05 -2124.821176 15.3805 BFGS: 267 16:49:06 -2124.104668 15.3353 BFGS: 268 16:49:06 -2123.391043 14.8092 BFGS: 269 16:49:06 -2122.700117 15.2462 BFGS: 270 16:49:07 -2122.029950 14.7205 BFGS: 271 16:49:07 -2121.379295 14.6763 BFGS: 272 16:49:07 -2120.731889 14.6324 BFGS: 273 16:49:07 -2120.087087 14.5886 BFGS: 274 16:49:08 -2119.446317 15.0227 BFGS: 275 16:49:08 -2118.826070 14.5001 BFGS: 276 16:49:08 -2118.221913 14.4559 BFGS: 277 16:49:09 -2117.620790 14.4119 BFGS: 278 16:49:09 -2117.022982 14.3681 BFGS: 279 16:49:09 -2116.428176 14.3244 BFGS: 280 16:49:10 -2115.836915 14.2807 BFGS: 281 16:49:10 -2115.248536 14.2371 BFGS: 282 16:49:10 -2114.663794 14.1935 BFGS: 283 16:49:10 -2114.082714 14.6220 BFGS: 284 16:49:11 -2113.520505 14.5764 BFGS: 285 16:49:11 -2112.962551 14.5312 BFGS: 286 16:49:11 -2112.407116 14.0162 BFGS: 287 16:49:12 -2111.861810 13.9723 BFGS: 288 16:49:12 -2111.318681 13.9284 BFGS: 289 16:49:13 -2110.777663 13.8846 BFGS: 290 16:49:13 -2110.239421 13.8407 BFGS: 291 16:49:14 -2109.704101 14.2638 BFGS: 292 16:49:14 -2109.182583 13.7514 BFGS: 293 16:49:14 -2108.666377 13.7068 BFGS: 294 16:49:14 -2108.151457 13.6624 BFGS: 295 16:49:14 -2107.637640 13.6180 BFGS: 296 16:49:14 -2107.124225 13.5735 BFGS: 297 16:49:15 -2106.611373 13.5291 BFGS: 298 16:49:15 -2106.098581 13.4845 BFGS: 299 16:49:15 -2105.584913 13.4399 BFGS: 300 16:49:15 -2105.069978 13.3952 BFGS: 301 16:49:15 -2104.553091 13.3504 BFGS: 302 16:49:15 -2104.033655 13.3055 BFGS: 303 16:49:16 -2103.510642 13.2604 BFGS: 304 16:49:16 -2102.983365 13.2153 BFGS: 305 16:49:16 -2102.450854 13.1700 BFGS: 306 16:49:16 -2101.911180 13.1245 BFGS: 307 16:49:17 -2101.363624 13.0789 BFGS: 308 16:49:17 -2100.806070 13.0332 BFGS: 309 16:49:17 -2100.237716 12.9873 BFGS: 310 16:49:18 -2099.655753 12.9412 BFGS: 311 16:49:18 -2099.058239 12.8949 BFGS: 312 16:49:18 -2098.442999 12.8484 BFGS: 313 16:49:19 -2097.807838 12.8018 BFGS: 314 16:49:19 -2097.151942 12.7553 BFGS: 315 16:49:19 -2096.472200 12.7088 BFGS: 316 16:49:20 -2095.767045 13.1133 BFGS: 317 16:49:20 -2095.036049 13.0652 BFGS: 318 16:49:20 -2094.270066 12.5680 BFGS: 319 16:49:20 -2093.458626 12.5223 BFGS: 320 16:49:21 -2092.607242 12.4765 BFGS: 321 16:49:21 -2091.712630 12.4308 BFGS: 322 16:49:21 -2090.773079 12.3855 BFGS: 323 16:49:21 -2089.786463 12.3405 BFGS: 324 16:49:22 -2088.750861 12.2960 BFGS: 325 16:49:22 -2087.665725 12.2521 BFGS: 326 16:49:22 -2086.530167 12.2088 BFGS: 327 16:49:23 -2085.345665 12.1663 BFGS: 328 16:49:23 -2084.114039 12.1244 BFGS: 329 16:49:24 -2082.838254 12.0835 BFGS: 330 16:49:24 -2081.522585 12.0435 BFGS: 331 16:49:24 -2080.173160 12.0044 BFGS: 332 16:49:24 -2078.796727 11.9664 BFGS: 333 16:49:25 -2077.401294 11.9292 BFGS: 334 16:49:25 -2075.994409 11.8930 BFGS: 335 16:49:25 -2074.585799 11.8574 BFGS: 336 16:49:26 -2073.182480 11.8226 BFGS: 337 16:49:26 -2071.791713 11.7882 BFGS: 338 16:49:26 -2070.419761 11.7541 BFGS: 339 16:49:27 -2069.070268 11.7200 BFGS: 340 16:49:27 -2067.744755 11.6860 BFGS: 341 16:49:28 -2066.444986 11.6515 BFGS: 342 16:49:28 -2065.168156 11.6168 BFGS: 343 16:49:28 -2063.913458 11.5833 BFGS: 344 16:49:29 -2062.679269 11.5546 BFGS: 345 16:49:29 -2061.463214 11.5263 BFGS: 346 16:49:30 -2060.263032 11.4984 BFGS: 347 16:49:30 -2059.077289 11.4707 BFGS: 348 16:49:31 -2057.903966 11.4433 BFGS: 349 16:49:31 -2056.741970 11.4160 BFGS: 350 16:49:32 -2055.590606 11.3888 BFGS: 351 16:49:32 -2054.449652 11.3616 BFGS: 352 16:49:32 -2053.321003 11.3342 BFGS: 353 16:49:33 -2052.204363 11.3066 BFGS: 354 16:49:33 -2051.102804 11.2785 BFGS: 355 16:49:33 -2050.018635 11.2500 BFGS: 356 16:49:34 -2048.955291 11.2208 BFGS: 357 16:49:34 -2047.916198 11.1908 BFGS: 358 16:49:34 -2046.905510 11.1600 BFGS: 359 16:49:35 -2045.927184 11.1283 BFGS: 360 16:49:35 -2044.985971 11.0956 BFGS: 361 16:49:35 -2044.086487 11.0619 BFGS: 362 16:49:36 -2043.234130 11.0271 BFGS: 363 16:49:36 -2042.432583 10.9914 BFGS: 364 16:49:36 -2041.685984 10.9547 BFGS: 365 16:49:37 -2040.998923 10.9276 BFGS: 366 16:49:37 -2040.375134 10.9167 BFGS: 367 16:49:38 -2039.816719 10.9073 BFGS: 368 16:49:38 -2039.326205 10.8991 BFGS: 369 16:49:38 -2038.904949 10.8919 BFGS: 370 16:49:39 -2038.552662 10.8855 BFGS: 371 16:49:39 -2038.267263 10.8794 BFGS: 372 16:49:39 -2038.046407 10.8736 BFGS: 373 16:49:40 -2037.886586 10.8675 BFGS: 374 16:49:40 -2037.782442 10.8610 BFGS: 375 16:49:40 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-1451.219605 0.0006 BFGS: 9741 17:42:01 -1451.220293 0.1069 BFGS: 9742 17:42:01 -1451.219603 0.0006 BFGS: 9743 17:42:01 -1451.219605 0.0006 BFGS: 9744 17:42:01 -1451.221014 0.1474 BFGS: 9745 17:42:01 -1451.219606 0.0006 BFGS: 9746 17:42:01 -1451.221735 0.2385 BFGS: 9747 17:42:01 -1451.219605 0.0006 BFGS: 9748 17:42:01 -1451.219604 0.0006 BFGS: 9749 17:42:01 -1451.219603 0.0006 BFGS: 9750 17:42:02 -1451.220294 0.1069 BFGS: 9751 17:42:02 -1451.219603 0.0006 BFGS: 9752 17:42:02 -1451.219605 0.0006 BFGS: 9753 17:42:02 -1451.219604 0.0006 BFGS: 9754 17:42:02 -1451.219603 0.0006 BFGS: 9755 17:42:02 -1451.219604 0.0006 BFGS: 9756 17:42:02 -1451.219604 0.0006 BFGS: 9757 17:42:02 -1451.219604 0.0006 BFGS: 9758 17:42:02 -1451.220294 0.1069 BFGS: 9759 17:42:03 -1451.219603 0.0006 BFGS: 9760 17:42:03 -1451.219605 0.0006 BFGS: 9761 17:42:03 -1451.221733 0.2385 BFGS: 9762 17:42:03 -1451.219605 0.0006 BFGS: 9763 17:42:03 -1451.219603 0.0006 BFGS: 9764 17:42:03 -1451.219605 0.0006 BFGS: 9765 17:42:03 -1451.219603 0.0006 BFGS: 9766 17:42:03 -1451.219604 0.0006 BFGS: 9767 17:42:04 -1451.219603 0.0006 BFGS: 9768 17:42:04 -1451.219604 0.0006 BFGS: 9769 17:42:04 -1451.219603 0.0006 BFGS: 9770 17:42:04 -1451.219605 0.0006 BFGS: 9771 17:42:04 -1451.221012 0.1474 BFGS: 9772 17:42:04 -1451.219606 0.0006 BFGS: 9773 17:42:04 -1451.219605 0.0006 BFGS: 9774 17:42:04 -1451.219605 0.0006 BFGS: 9775 17:42:05 -1451.219603 0.0006 BFGS: 9776 17:42:05 -1451.219604 0.0006 BFGS: 9777 17:42:05 -1451.219603 0.0006 BFGS: 9778 17:42:05 -1451.219604 0.0006 BFGS: 9779 17:42:05 -1451.221733 0.2385 BFGS: 9780 17:42:05 -1451.219605 0.0006 BFGS: 9781 17:42:05 -1451.219603 0.0006 BFGS: 9782 17:42:05 -1451.219605 0.0006 BFGS: 9783 17:42:06 -1451.219603 0.0006 BFGS: 9784 17:42:06 -1451.219604 0.0006 BFGS: 9785 17:42:06 -1451.219603 0.0006 BFGS: 9786 17:42:06 -1451.220292 0.1069 BFGS: 9787 17:42:06 -1451.219603 0.0006 BFGS: 9788 17:42:06 -1451.221014 0.1474 BFGS: 9789 17:42:06 -1451.219606 0.0006 BFGS: 9790 17:42:06 -1451.219605 0.0006 BFGS: 9791 17:42:07 -1451.219603 0.0006 BFGS: 9792 17:42:07 -1451.219605 0.0006 BFGS: 9793 17:42:07 -1451.219603 0.0006 BFGS: 9794 17:42:07 -1451.221014 0.1474 BFGS: 9795 17:42:07 -1451.220295 0.1069 BFGS: 9796 17:42:07 -1451.219603 0.0006 BFGS: 9797 17:42:08 -1451.219605 0.0006 BFGS: 9798 17:42:08 -1451.219603 0.0006 BFGS: 9799 17:42:08 -1451.221014 0.1474 BFGS: 9800 17:42:08 -1451.221016 0.1474 BFGS: 9801 17:42:08 -1451.221016 0.1474 BFGS: 9802 17:42:08 -1451.219606 0.0006 BFGS: 9803 17:42:08 -1451.221735 0.2385 BFGS: 9804 17:42:09 -1451.219605 0.0006 BFGS: 9805 17:42:09 -1451.221014 0.1474 BFGS: 9806 17:42:09 -1451.219606 0.0006 BFGS: 9807 17:42:09 -1451.221014 0.1474 BFGS: 9808 17:42:09 -1451.219606 0.0006 BFGS: 9809 17:42:09 -1451.219605 0.0006 BFGS: 9810 17:42:09 -1451.219603 0.0006 BFGS: 9811 17:42:10 -1451.219605 0.0006 BFGS: 9812 17:42:10 -1451.221735 0.2385 BFGS: 9813 17:42:10 -1451.219605 0.0006 BFGS: 9814 17:42:10 -1451.219604 0.0006 BFGS: 9815 17:42:10 -1451.219605 0.0006 BFGS: 9816 17:42:10 -1451.219604 0.0006 BFGS: 9817 17:42:10 -1451.219605 0.0006 BFGS: 9818 17:42:10 -1451.219605 0.0006 BFGS: 9819 17:42:11 -1451.219604 0.0006 BFGS: 9820 17:42:11 -1451.219605 0.0006 BFGS: 9821 17:42:11 -1451.219605 0.0006 BFGS: 9822 17:42:11 -1451.219605 0.0006 BFGS: 9823 17:42:11 -1451.219603 0.0006 BFGS: 9824 17:42:11 -1451.219605 0.0006 BFGS: 9825 17:42:12 -1451.220294 0.1069 BFGS: 9826 17:42:12 -1451.219603 0.0006 BFGS: 9827 17:42:12 -1451.220294 0.1069 BFGS: 9828 17:42:12 -1451.219603 0.0006 BFGS: 9829 17:42:12 -1451.219605 0.0006 BFGS: 9830 17:42:12 -1451.219603 0.0006 BFGS: 9831 17:42:12 -1451.219605 0.0006 BFGS: 9832 17:42:12 -1451.219603 0.0006 BFGS: 9833 17:42:12 -1451.219605 0.0006 BFGS: 9834 17:42:12 -1451.219604 0.0006 BFGS: 9835 17:42:13 -1451.219604 0.0006 BFGS: 9836 17:42:13 -1451.219605 0.0006 BFGS: 9837 17:42:13 -1451.219604 0.0006 BFGS: 9838 17:42:13 -1451.221734 0.2385 BFGS: 9839 17:42:13 -1451.219605 0.0006 BFGS: 9840 17:42:13 -1451.221012 0.1474 BFGS: 9841 17:42:13 -1451.219605 0.0006 BFGS: 9842 17:42:13 -1451.219604 0.0006 BFGS: 9843 17:42:13 -1451.219605 0.0006 BFGS: 9844 17:42:13 -1451.219603 0.0006 BFGS: 9845 17:42:14 -1451.219604 0.0006 BFGS: 9846 17:42:14 -1451.219605 0.0006 BFGS: 9847 17:42:14 -1451.219604 0.0006 BFGS: 9848 17:42:14 -1451.220294 0.1069 BFGS: 9849 17:42:14 -1451.219604 0.0006 BFGS: 9850 17:42:14 -1451.219604 0.0006 BFGS: 9851 17:42:14 -1451.219604 0.0006 BFGS: 9852 17:42:14 -1451.219604 0.0006 BFGS: 9853 17:42:14 -1451.221013 0.1474 BFGS: 9854 17:42:14 -1451.219606 0.0006 BFGS: 9855 17:42:14 -1451.219605 0.0006 BFGS: 9856 17:42:14 -1451.219603 0.0006 BFGS: 9857 17:42:14 -1451.221014 0.1474 BFGS: 9858 17:42:14 -1451.219605 0.0006 BFGS: 9859 17:42:14 -1451.219605 0.0006 BFGS: 9860 17:42:14 -1451.219603 0.0006 BFGS: 9861 17:42:14 -1451.219604 0.0006 BFGS: 9862 17:42:14 -1451.219604 0.0006 BFGS: 9863 17:42:14 -1451.221013 0.1474 BFGS: 9864 17:42:14 -1451.219606 0.0006 BFGS: 9865 17:42:14 -1451.220294 0.1069 BFGS: 9866 17:42:14 -1451.221012 0.1474 BFGS: 9867 17:42:15 -1451.219606 0.0006 BFGS: 9868 17:42:15 -1451.219605 0.0006 BFGS: 9869 17:42:15 -1451.219605 0.0006 BFGS: 9870 17:42:15 -1451.219604 0.0006 BFGS: 9871 17:42:15 -1451.220294 0.1069 BFGS: 9872 17:42:15 -1451.219603 0.0006 BFGS: 9873 17:42:15 -1451.219605 0.0006 BFGS: 9874 17:42:15 -1451.219605 0.0006 BFGS: 9875 17:42:15 -1451.219605 0.0006 BFGS: 9876 17:42:15 -1451.219603 0.0006 BFGS: 9877 17:42:15 -1451.221735 0.2385 BFGS: 9878 17:42:15 -1451.219605 0.0006 BFGS: 9879 17:42:15 -1451.221733 0.2385 BFGS: 9880 17:42:15 -1451.219605 0.0006 BFGS: 9881 17:42:15 -1451.219604 0.0006 BFGS: 9882 17:42:15 -1451.219604 0.0006 BFGS: 9883 17:42:15 -1451.219605 0.0006 BFGS: 9884 17:42:15 -1451.219604 0.0006 BFGS: 9885 17:42:15 -1451.219605 0.0006 BFGS: 9886 17:42:15 -1451.221013 0.1474 BFGS: 9887 17:42:15 -1451.219605 0.0006 BFGS: 9888 17:42:15 -1451.221014 0.1474 BFGS: 9889 17:42:15 -1451.219606 0.0006 BFGS: 9890 17:42:15 -1451.221014 0.1474 BFGS: 9891 17:42:16 -1451.219605 0.0006 BFGS: 9892 17:42:16 -1451.219605 0.0006 BFGS: 9893 17:42:16 -1451.219605 0.0006 BFGS: 9894 17:42:16 -1451.219603 0.0006 BFGS: 9895 17:42:16 -1451.219605 0.0006 BFGS: 9896 17:42:16 -1451.219604 0.0006 BFGS: 9897 17:42:16 -1451.219604 0.0006 BFGS: 9898 17:42:16 -1451.219605 0.0006 BFGS: 9899 17:42:16 -1451.219603 0.0006 BFGS: 9900 17:42:16 -1451.220294 0.1069 BFGS: 9901 17:42:16 -1451.219603 0.0006 BFGS: 9902 17:42:16 -1451.220294 0.1069 BFGS: 9903 17:42:16 -1451.219603 0.0006 BFGS: 9904 17:42:16 -1451.219605 0.0006 BFGS: 9905 17:42:16 -1451.221014 0.1474 BFGS: 9906 17:42:16 -1451.220294 0.1069 BFGS: 9907 17:42:16 -1451.219603 0.0006 BFGS: 9908 17:42:16 -1451.219605 0.0006 BFGS: 9909 17:42:16 -1451.221012 0.1474 BFGS: 9910 17:42:16 -1451.219605 0.0006 BFGS: 9911 17:42:16 -1451.221014 0.1474 BFGS: 9912 17:42:16 -1451.219605 0.0006 BFGS: 9913 17:42:16 -1451.219605 0.0006 BFGS: 9914 17:42:16 -1451.219605 0.0006 BFGS: 9915 17:42:16 -1451.221012 0.1474 BFGS: 9916 17:42:16 -1451.219605 0.0006 BFGS: 9917 17:42:17 -1451.219605 0.0006 BFGS: 9918 17:42:17 -1451.221735 0.2385 BFGS: 9919 17:42:17 -1451.219604 0.0006 BFGS: 9920 17:42:17 -1451.221735 0.2385 BFGS: 9921 17:42:17 -1451.221734 0.2385 BFGS: 9922 17:42:17 -1451.221013 0.1474 BFGS: 9923 17:42:17 -1451.219605 0.0006 BFGS: 9924 17:42:17 -1451.219604 0.0006 BFGS: 9925 17:42:17 -1451.219605 0.0006 BFGS: 9926 17:42:17 -1451.219603 0.0006 BFGS: 9927 17:42:17 -1451.220294 0.1069 BFGS: 9928 17:42:17 -1451.219603 0.0006 BFGS: 9929 17:42:17 -1451.219603 0.0006 BFGS: 9930 17:42:17 -1451.221015 0.1474 BFGS: 9931 17:42:17 -1451.219605 0.0006 BFGS: 9932 17:42:17 -1451.219605 0.0006 BFGS: 9933 17:42:17 -1451.219603 0.0006 BFGS: 9934 17:42:17 -1451.219605 0.0006 BFGS: 9935 17:42:17 -1451.219604 0.0006 BFGS: 9936 17:42:17 -1451.219605 0.0006 BFGS: 9937 17:42:17 -1451.219605 0.0006 BFGS: 9938 17:42:17 -1451.219604 0.0006 BFGS: 9939 17:42:17 -1451.219605 0.0006 BFGS: 9940 17:42:17 -1451.219605 0.0006 BFGS: 9941 17:42:17 -1451.221013 0.1474 BFGS: 9942 17:42:18 -1451.219605 0.0006 BFGS: 9943 17:42:18 -1451.221014 0.1474 BFGS: 9944 17:42:18 -1451.219605 0.0006 BFGS: 9945 17:42:18 -1451.219604 0.0006 BFGS: 9946 17:42:18 -1451.219605 0.0006 BFGS: 9947 17:42:18 -1451.219604 0.0006 BFGS: 9948 17:42:18 -1451.221014 0.1474 BFGS: 9949 17:42:18 -1451.221014 0.1474 BFGS: 9950 17:42:18 -1451.219605 0.0006 BFGS: 9951 17:42:18 -1451.219605 0.0006 BFGS: 9952 17:42:18 -1451.219605 0.0006 BFGS: 9953 17:42:18 -1451.219605 0.0006 BFGS: 9954 17:42:18 -1451.219604 0.0006 BFGS: 9955 17:42:18 -1451.220294 0.1069 BFGS: 9956 17:42:18 -1451.221013 0.1474 BFGS: 9957 17:42:18 -1451.219605 0.0006 BFGS: 9958 17:42:18 -1451.219604 0.0006 BFGS: 9959 17:42:18 -1451.219605 0.0006 BFGS: 9960 17:42:18 -1451.219603 0.0006 BFGS: 9961 17:42:18 -1451.219605 0.0006 BFGS: 9962 17:42:18 -1451.219605 0.0006 BFGS: 9963 17:42:18 -1451.221013 0.1474 BFGS: 9964 17:42:18 -1451.219605 0.0006 BFGS: 9965 17:42:18 -1451.219605 0.0006 BFGS: 9966 17:42:18 -1451.219603 0.0006 BFGS: 9967 17:42:18 -1451.221014 0.1474 BFGS: 9968 17:42:18 -1451.221014 0.1474 BFGS: 9969 17:42:18 -1451.219606 0.0006 BFGS: 9970 17:42:18 -1451.221735 0.2385 BFGS: 9971 17:42:18 -1451.219605 0.0006 BFGS: 9972 17:42:18 -1451.219604 0.0006 BFGS: 9973 17:42:19 -1451.219605 0.0006 BFGS: 9974 17:42:19 -1451.219604 0.0006 BFGS: 9975 17:42:19 -1451.219605 0.0006 BFGS: 9976 17:42:19 -1451.219605 0.0006 BFGS: 9977 17:42:19 -1451.219605 0.0006 BFGS: 9978 17:42:19 -1451.220293 0.1069 BFGS: 9979 17:42:19 -1451.221014 0.1474 BFGS: 9980 17:42:19 -1451.219605 0.0006 BFGS: 9981 17:42:19 -1451.219603 0.0006 BFGS: 9982 17:42:19 -1451.220294 0.1069 BFGS: 9983 17:42:19 -1451.219603 0.0006 BFGS: 9984 17:42:19 -1451.219605 0.0006 BFGS: 9985 17:42:19 -1451.221014 0.1474 BFGS: 9986 17:42:19 -1451.219605 0.0006 BFGS: 9987 17:42:19 -1451.219605 0.0006 BFGS: 9988 17:42:19 -1451.219604 0.0006 BFGS: 9989 17:42:19 -1451.219605 0.0006 BFGS: 9990 17:42:19 -1451.219604 0.0006 BFGS: 9991 17:42:19 -1451.219605 0.0006 BFGS: 9992 17:42:19 -1451.219605 0.0006 BFGS: 9993 17:42:19 -1451.219605 0.0006 BFGS: 9994 17:42:19 -1451.219603 0.0006 BFGS: 9995 17:42:19 -1451.219605 0.0006 BFGS: 9996 17:42:19 -1451.219605 0.0006 BFGS: 9997 17:42:19 -1451.219605 0.0006 BFGS: 9998 17:42:19 -1451.221013 0.1474 BFGS: 9999 17:42:19 -1451.219605 0.0006 BFGS: 10000 17:42:19 -1451.221014 0.1474 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.6867149028729744e-05 eV/Angstrom Maximum stress component: 0.0011248946607713651 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 3.97442230e-01] [0.00000000e+00 0.00000000e+00 8.97442230e-01] [8.43751682e-27 1.19753636e-26 6.02557770e-01] [8.30793124e-28 8.13894749e-27 1.02557770e-01] [3.33333333e-01 6.66666667e-01 4.54015034e-01] [6.66666667e-01 3.33333333e-01 9.54015034e-01] [6.66666667e-01 3.33333333e-01 5.45984966e-01] [3.33333333e-01 6.66666667e-01 4.59849659e-02] [4.13879250e-01 8.27758501e-01 2.50000000e-01] [1.72241499e-01 5.86120750e-01 2.50000000e-01] [4.13879250e-01 5.86120750e-01 2.50000000e-01] [5.86120750e-01 1.72241499e-01 7.50000000e-01] [8.27758501e-01 4.13879250e-01 7.50000000e-01] [5.86120750e-01 4.13879250e-01 7.50000000e-01] [8.94612703e-01 7.89225407e-01 2.50000000e-01] [2.10774593e-01 1.05387297e-01 2.50000000e-01] [8.94612703e-01 1.05387297e-01 2.50000000e-01] [1.05387297e-01 2.10774593e-01 7.50000000e-01] [7.89225407e-01 8.94612703e-01 7.50000000e-01] [1.05387297e-01 8.94612703e-01 7.50000000e-01] [4.74076371e-01 9.48152743e-01 6.14481139e-01] [5.18472575e-02 5.25923629e-01 6.14481139e-01] [4.74076371e-01 5.25923629e-01 6.14481139e-01] [5.25923629e-01 5.18472575e-02 1.14481139e-01] [9.48152743e-01 4.74076371e-01 1.14481139e-01] [5.25923629e-01 4.74076371e-01 1.14481139e-01] [9.48152743e-01 4.74076371e-01 3.85518861e-01] [5.25923629e-01 5.18472575e-02 3.85518861e-01] [5.25923629e-01 4.74076371e-01 3.85518861e-01] [5.18472575e-02 5.25923629e-01 8.85518861e-01] [4.74076371e-01 9.48152743e-01 8.85518861e-01] [4.74076371e-01 5.25923629e-01 8.85518861e-01] [7.65110043e-01 5.30220085e-01 1.21667430e-01] [4.69779915e-01 2.34889957e-01 1.21667430e-01] [7.65110043e-01 2.34889957e-01 1.21667430e-01] [2.34889957e-01 4.69779915e-01 6.21667430e-01] [5.30220085e-01 7.65110043e-01 6.21667430e-01] [2.34889957e-01 7.65110043e-01 6.21667430e-01] [5.30220085e-01 7.65110043e-01 8.78332570e-01] [2.34889957e-01 4.69779915e-01 8.78332570e-01] [2.34889957e-01 7.65110043e-01 8.78332570e-01] [4.69779915e-01 2.34889957e-01 3.78332570e-01] [7.65110043e-01 5.30220085e-01 3.78332570e-01] [7.65110043e-01 2.34889957e-01 3.78332570e-01] [2.56748452e-01 9.41188053e-01 1.10142485e-01] [5.88119467e-02 3.15560399e-01 1.10142485e-01] [6.84439601e-01 7.43251548e-01 1.10142485e-01] [7.43251548e-01 5.88119467e-02 6.10142485e-01] [9.41188053e-01 6.84439601e-01 6.10142485e-01] [3.15560399e-01 2.56748452e-01 6.10142485e-01] [9.41188053e-01 2.56748452e-01 8.89857515e-01] [3.15560399e-01 5.88119467e-02 8.89857515e-01] [7.43251548e-01 6.84439601e-01 8.89857515e-01] [5.88119467e-02 7.43251548e-01 3.89857515e-01] [6.84439601e-01 9.41188053e-01 3.89857515e-01] [2.56748452e-01 3.15560399e-01 3.89857515e-01] [7.43251548e-01 5.88119467e-02 8.89857515e-01] [9.41188053e-01 6.84439601e-01 8.89857515e-01] [3.15560399e-01 2.56748452e-01 8.89857515e-01] [2.56748452e-01 9.41188053e-01 3.89857515e-01] [5.88119467e-02 3.15560399e-01 3.89857515e-01] [6.84439601e-01 7.43251548e-01 3.89857515e-01] [5.88119467e-02 7.43251548e-01 1.10142485e-01] [6.84439601e-01 9.41188053e-01 1.10142485e-01] [2.56748452e-01 3.15560399e-01 1.10142485e-01] [9.41188053e-01 2.56748452e-01 6.10142485e-01] [3.15560399e-01 5.88119467e-02 6.10142485e-01] [7.43251548e-01 6.84439601e-01 6.10142485e-01]] cellpar = Cell([[24.575731760916742, -8.80654850508255e-17, 7.373787176315802e-36], [-12.287865880458371, 21.28320802154597, 1.5838087239966587e-35], [-1.1725626167784969e-35, -5.289203254971852e-35, 21.548431085068145]]) forces = [[-2.71047585e-22 -9.38936376e-23 4.02035339e-06] [-5.42095169e-23 9.38936376e-23 4.02035339e-06] [ 2.71047585e-22 9.38936376e-23 -4.02035339e-06] [ 5.42095169e-23 -9.38936376e-23 -4.02035339e-06] [-6.09857066e-23 1.17367047e-23 3.68671490e-05] [ 2.03285689e-23 -3.52101141e-23 3.68671490e-05] [ 6.09857066e-23 -1.17367047e-23 -3.68671490e-05] [-2.03285689e-23 3.52101141e-23 -3.68671490e-05] [-8.94350199e-22 -8.15667388e-06 -7.48284286e-42] [ 7.06388679e-06 4.07833694e-06 5.86089435e-42] [-7.06388679e-06 4.07833694e-06 1.62194851e-42] [ 1.93790189e-21 8.15667388e-06 7.48284286e-42] [-7.06388679e-06 -4.07833694e-06 -5.86089435e-42] [ 7.06388679e-06 -4.07833694e-06 -1.62194851e-42] [-5.21610952e-21 1.76397882e-05 -1.90127407e-22] [-1.52765047e-05 -8.81989410e-06 1.90127407e-22] [ 1.52765047e-05 -8.81989410e-06 1.90127407e-22] [ 5.26949327e-22 -1.76397882e-05 1.90127407e-22] [ 1.52765047e-05 8.81989410e-06 -1.90127407e-22] [-1.52765047e-05 8.81989410e-06 -1.90127407e-22] [-3.11117842e-21 -1.36956845e-05 7.45227536e-06] [ 1.18608107e-05 6.84784224e-06 7.45227536e-06] [-1.18608107e-05 6.84784224e-06 7.45227536e-06] [-2.76953373e-22 1.36956845e-05 7.45227536e-06] [-1.18608107e-05 -6.84784224e-06 7.45227536e-06] [ 1.18608107e-05 -6.84784224e-06 7.45227536e-06] [-1.18608107e-05 -6.84784224e-06 -7.45227536e-06] [-2.76953373e-22 1.36956845e-05 -7.45227536e-06] [ 1.18608107e-05 -6.84784224e-06 -7.45227536e-06] [ 1.18608107e-05 6.84784224e-06 -7.45227536e-06] [ 2.76953373e-22 -1.36956845e-05 -7.45227536e-06] [-1.18608107e-05 6.84784224e-06 -7.45227536e-06] [ 2.63676743e-21 2.81370440e-06 2.56920633e-05] [-2.43673949e-06 -1.40685220e-06 2.56920633e-05] [ 2.43673949e-06 -1.40685220e-06 2.56920633e-05] [-7.30943300e-22 -2.81370440e-06 2.56920633e-05] [ 2.43673949e-06 1.40685220e-06 2.56920633e-05] [-2.43673949e-06 1.40685220e-06 2.56920633e-05] [ 2.43673949e-06 1.40685220e-06 -2.56920633e-05] [-2.21325096e-21 -2.81370440e-06 -2.56920633e-05] [-2.43673949e-06 1.40685220e-06 -2.56920633e-05] [-2.43673949e-06 -1.40685220e-06 -2.56920633e-05] [ 8.04290972e-23 2.81370440e-06 -2.56920633e-05] [ 2.43673949e-06 -1.40685220e-06 -2.56920633e-05] [ 2.53576190e-05 -1.03775571e-05 -5.41914947e-06] [-3.69158144e-06 2.71491208e-05 -5.41914947e-06] [-2.16660376e-05 -1.67715637e-05 -5.41914947e-06] [-2.53576190e-05 1.03775571e-05 -5.41914947e-06] [ 3.69158144e-06 -2.71491208e-05 -5.41914947e-06] [ 2.16660376e-05 1.67715637e-05 -5.41914947e-06] [-2.16660376e-05 1.67715637e-05 5.41914947e-06] [ 2.53576190e-05 1.03775571e-05 5.41914947e-06] [-3.69158144e-06 -2.71491208e-05 5.41914947e-06] [ 2.16660376e-05 -1.67715637e-05 5.41914947e-06] [-2.53576190e-05 -1.03775571e-05 5.41914947e-06] [ 3.69158144e-06 2.71491208e-05 5.41914947e-06] [-2.53576190e-05 1.03775571e-05 5.41914947e-06] [ 3.69158144e-06 -2.71491208e-05 5.41914947e-06] [ 2.16660376e-05 1.67715637e-05 5.41914947e-06] [ 2.53576190e-05 -1.03775571e-05 5.41914947e-06] [-3.69158144e-06 2.71491208e-05 5.41914947e-06] [-2.16660376e-05 -1.67715637e-05 5.41914947e-06] [ 2.16660376e-05 -1.67715637e-05 -5.41914947e-06] [-2.53576190e-05 -1.03775571e-05 -5.41914947e-06] [ 3.69158144e-06 2.71491208e-05 -5.41914947e-06] [-2.16660376e-05 1.67715637e-05 -5.41914947e-06] [ 2.53576190e-05 1.03775571e-05 -5.41914947e-06] [-3.69158144e-06 -2.71491208e-05 -5.41914947e-06]] stress = [-1.12468021e-03 -1.12468021e-03 -1.12489466e-03 2.81817286e-29 5.76205946e-40 3.15725016e-19] energy per atom = -21.341485496253956 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0