element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C4D2_oF176_43_b_4b_4b_2b Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['27.1759', '0.5943759', '0.15310624', '0.37471021', '0.44852943', '0.86279886', '0.31277539', '0.51410753', '0.026203689', '0.36926555', '0.54943366', '0.16090229', '0.4423825', '0.48337049', '0.020974118', '0.44404683', '0.40209987', '0.73568824', '0.35041268', '0.50624389', '0.024474326', '0.42367161', '0.4441945', '0.87383173', '0.3538587', '0.38665619', '0.6700327', '0.30814632', '0.3722095', '0.62088071', '0.27553954', '0.42177651', '0.77372297', '0.47732332', '0.34918462', '0.44202619'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.30147057 0.12471021 0.86279886] [0.73589247 0.06277539 0.52620369] [0.70056634 0.11926555 0.66090229] [0.26662951 0.1923825 0.02097412] [0.34790013 0.19404683 0.73568824] [0.74375611 0.10041268 0.52447433] [0.3058055 0.17367161 0.87383173] [0.36334381 0.1038587 0.6700327 ] [0.3777905 0.05814632 0.62088071] [0.32822349 0.02553954 0.77372297] [0.40081538 0.22732332 0.44202619]] spacegroup = 43 cell = [[16.1527, 0, 0], [0, 27.1759, 0], [0, 0, 4.1608]] ========================================= Step Time Energy fmax BFGS: 0 19:53:59 -1008.018398 143.119938 BFGS: 1 19:54:00 -1195.442568 61.636918 BFGS: 2 19:54:01 -1261.318577 20.303526 BFGS: 3 19:54:02 -1281.863757 37.138126 BFGS: 4 19:54:04 -1277.318064 30.358077 BFGS: 5 19:54:06 -1289.499989 26.606996 BFGS: 6 19:54:07 -1313.422540 10.181095 BFGS: 7 19:54:10 -1312.995335 15.042638 BFGS: 8 19:54:12 -1304.165088 26.095503 BFGS: 9 19:54:13 -1326.532186 13.200244 BFGS: 10 19:54:15 -1331.111813 22.897664 BFGS: 11 19:54:18 -1344.427828 20.093202 BFGS: 12 19:54:19 -1358.712286 18.868941 BFGS: 13 19:54:21 -1370.044808 15.996665 BFGS: 14 19:54:23 -1405.341468 11.658888 BFGS: 15 19:54:26 -1436.471831 13.383719 BFGS: 16 19:54:27 -1456.487681 17.372292 BFGS: 17 19:54:29 -1475.626977 23.656750 BFGS: 18 19:54:32 -1495.559473 27.703269 BFGS: 19 19:54:34 -1515.350982 32.267812 BFGS: 20 19:54:36 -1534.331431 33.019351 BFGS: 21 19:54:37 -1551.448598 33.445310 BFGS: 22 19:54:39 -1569.157423 32.933507 BFGS: 23 19:54:40 -1586.862252 35.806731 BFGS: 24 19:54:41 -1604.462969 38.836833 BFGS: 25 19:54:43 -1621.466672 41.623071 BFGS: 26 19:54:45 -1637.225749 48.444824 BFGS: 27 19:54:46 -1651.405482 54.673647 BFGS: 28 19:54:47 -1664.809900 58.973519 BFGS: 29 19:54:49 -1678.575628 61.466584 BFGS: 30 19:54:51 -1692.625166 63.624767 BFGS: 31 19:54:53 -1706.626343 64.706348 BFGS: 32 19:54:55 -1720.164584 64.342505 BFGS: 33 19:54:57 -1733.322858 61.978326 BFGS: 34 19:54:59 -1746.676926 58.492238 BFGS: 35 19:55:02 -1760.265892 63.926412 BFGS: 36 19:55:04 -1773.992002 69.021801 BFGS: 37 19:55:06 -1787.868719 72.734072 BFGS: 38 19:55:08 -1801.911213 75.345007 BFGS: 39 19:55:10 -1816.269333 76.078609 BFGS: 40 19:55:12 -1830.541456 75.870105 BFGS: 41 19:55:13 -1844.771799 74.095621 BFGS: 42 19:55:15 -1858.654168 72.012358 BFGS: 43 19:55:17 -1872.065086 68.624301 BFGS: 44 19:55:19 -1884.099593 63.971561 BFGS: 45 19:55:21 -1895.886542 57.312229 BFGS: 46 19:55:23 -1907.031293 49.630723 BFGS: 47 19:55:24 -1917.777428 42.571582 BFGS: 48 19:55:26 -1927.881876 36.039328 BFGS: 49 19:55:28 -1937.486043 33.536419 BFGS: 50 19:55:30 -1946.936547 31.908407 BFGS: 51 19:55:32 -1956.179693 31.128697 BFGS: 52 19:55:33 -1965.555946 29.748679 BFGS: 53 19:55:34 -1974.909163 28.304202 BFGS: 54 19:55:36 -1984.259212 26.695815 BFGS: 55 19:55:37 -1993.641250 25.185535 BFGS: 56 19:55:38 -2003.053628 26.335924 BFGS: 57 19:55:39 -2014.471518 22.080830 BFGS: 58 19:55:40 -2025.246850 22.276813 BFGS: 59 19:55:42 -2034.905931 22.762980 BFGS: 60 19:55:44 -2041.615350 22.641881 BFGS: 61 19:55:46 -2046.804019 22.208393 BFGS: 62 19:55:48 -2051.424122 21.901324 BFGS: 63 19:55:50 -2055.632787 21.576042 BFGS: 64 19:55:50 -2059.573226 21.315460 BFGS: 65 19:55:52 -2063.335384 21.118772 BFGS: 66 19:55:53 -2066.986500 20.979937 BFGS: 67 19:55:55 -2070.570571 21.184220 BFGS: 68 19:55:56 -2074.129148 21.533098 BFGS: 69 19:55:57 -2077.688964 21.898603 BFGS: 70 19:55:59 -2081.261671 22.274144 BFGS: 71 19:56:01 -2084.749258 22.566130 BFGS: 72 19:56:02 -2087.806970 22.740622 BFGS: 73 19:56:05 -2090.592577 22.879572 BFGS: 74 19:56:06 -2093.240433 22.999677 BFGS: 75 19:56:07 -2095.773277 23.091746 BFGS: 76 19:56:10 -2098.229372 23.154135 BFGS: 77 19:56:12 -2100.633482 23.206071 BFGS: 78 19:56:14 -2103.009722 23.243891 BFGS: 79 19:56:16 -2105.365627 23.271152 BFGS: 80 19:56:18 -2107.710510 23.291837 BFGS: 81 19:56:20 -2110.036903 23.308139 BFGS: 82 19:56:22 -2112.340136 23.320141 BFGS: 83 19:56:24 -2114.613158 23.330486 BFGS: 84 19:56:26 -2116.846911 23.331757 BFGS: 85 19:56:27 -2119.048589 23.330762 BFGS: 86 19:56:30 -2121.228069 23.329019 BFGS: 87 19:56:31 -2123.402832 23.328733 BFGS: 88 19:56:32 -2125.579850 23.330394 BFGS: 89 19:56:34 -2127.768256 23.332362 BFGS: 90 19:56:36 -2129.973310 23.338651 BFGS: 91 19:56:38 -2132.192079 23.342263 BFGS: 92 19:56:39 -2134.414614 23.348058 BFGS: 93 19:56:41 -2136.641788 23.349714 BFGS: 94 19:56:44 -2138.872945 23.353960 BFGS: 95 19:56:46 -2141.110163 23.353768 BFGS: 96 19:56:49 -2143.350738 23.356888 BFGS: 97 19:56:51 -2145.596038 23.354794 BFGS: 98 19:56:54 -2147.852519 23.356203 BFGS: 99 19:56:57 -2150.111974 23.349769 BFGS: 100 19:56:59 -2152.380904 23.348885 BFGS: 101 19:57:03 -2154.666406 23.340360 BFGS: 102 19:57:06 -2156.961154 23.336257 BFGS: 103 19:57:09 -2159.270405 23.322338 BFGS: 104 19:57:11 -2161.589260 23.314651 BFGS: 105 19:57:13 -2163.927103 23.292880 BFGS: 106 19:57:15 -2166.276515 23.282368 BFGS: 107 19:57:17 -2168.651811 23.251217 BFGS: 108 19:57:18 -2171.041510 23.239629 BFGS: 109 19:57:20 -2173.465948 23.198449 BFGS: 110 19:57:21 -2175.909246 23.186889 BFGS: 111 19:57:23 -2178.396353 23.138184 BFGS: 112 19:57:25 -2180.909865 23.125002 BFGS: 113 19:57:27 -2183.474022 23.074822 BFGS: 114 19:57:29 -2186.073658 23.058297 BFGS: 115 19:57:31 -2188.727100 23.012207 BFGS: 116 19:57:34 -2191.421503 22.994801 BFGS: 117 19:57:36 -2194.168360 22.957682 BFGS: 118 19:57:39 -2196.953512 22.947695 BFGS: 119 19:57:41 -2199.780087 22.924093 BFGS: 120 19:57:44 -2202.628652 22.936225 BFGS: 121 19:57:46 -2205.497254 22.945343 BFGS: 122 19:57:49 -2208.361044 22.985714 BFGS: 123 19:57:50 -2211.208048 23.046760 BFGS: 124 19:57:52 -2214.009893 23.088420 BFGS: 125 19:57:54 -2216.763957 23.137455 BFGS: 126 19:57:57 -2219.450381 23.188022 BFGS: 127 19:57:59 -2222.070029 23.213520 BFGS: 128 19:58:01 -2224.617342 23.233274 BFGS: 129 19:58:04 -2227.096385 23.225838 BFGS: 130 19:58:07 -2229.510730 23.217998 BFGS: 131 19:58:09 -2231.867440 23.180914 BFGS: 132 19:58:09 -2234.168756 23.155680 BFGS: 133 19:58:11 -2236.424560 23.102504 BFGS: 134 19:58:13 -2238.636347 23.069161 BFGS: 135 19:58:15 -2240.814732 23.003900 BFGS: 136 19:58:16 -2242.959898 22.967253 BFGS: 137 19:58:18 -2245.083742 22.889418 BFGS: 138 19:58:20 -2247.185062 22.851708 BFGS: 139 19:58:22 -2249.276794 22.755460 BFGS: 140 19:58:24 -2251.354601 22.714185 BFGS: 141 19:58:27 -2253.434542 22.594959 BFGS: 142 19:58:30 -2255.514306 22.542635 BFGS: 143 19:58:33 -2257.614102 22.401574 BFGS: 144 19:58:36 -2259.742253 22.328990 BFGS: 145 19:58:39 -2261.905320 22.181740 BFGS: 146 19:58:42 -2264.112422 22.085038 BFGS: 147 19:58:44 -2266.364170 21.934302 BFGS: 148 19:58:46 -2268.707409 21.827329 BFGS: 149 19:58:49 -2271.055740 21.705405 BFGS: 150 19:58:50 -2273.502747 21.531272 BFGS: 151 19:58:52 -2275.826793 21.463401 BFGS: 152 19:58:55 -2278.153258 21.400207 BFGS: 153 19:58:56 -2280.491359 21.288583 BFGS: 154 19:58:57 -2282.844140 21.283391 BFGS: 155 19:58:59 -2285.254908 21.022537 BFGS: 156 19:59:00 -2287.661926 20.508784 BFGS: 157 19:59:02 -2290.164224 20.471223 BFGS: 158 19:59:04 -2292.838406 20.424893 BFGS: 159 19:59:06 -2295.731372 20.385156 BFGS: 160 19:59:07 -2298.921147 20.330590 BFGS: 161 19:59:08 -2302.503768 20.267673 BFGS: 162 19:59:10 -2306.551049 20.183726 BFGS: 163 19:59:11 -2311.132357 20.080849 BFGS: 164 19:59:12 -2316.300890 20.395412 BFGS: 165 19:59:13 -2322.021999 20.580421 BFGS: 166 19:59:14 -2327.895959 20.607449 BFGS: 167 19:59:15 -2332.294006 20.438126 BFGS: 168 19:59:16 -2338.745609 20.099635 BFGS: 169 19:59:18 -2344.856812 19.726651 BFGS: 170 19:59:19 -2349.766525 19.934944 BFGS: 171 19:59:21 -2363.740132 19.092110 BFGS: 172 19:59:22 -2381.858234 18.965314 BFGS: 173 19:59:23 -2398.247749 18.368320 BFGS: 174 19:59:25 -2405.262335 18.957768 BFGS: 175 19:59:26 -2408.926302 19.524099 BFGS: 176 19:59:27 -2411.888935 19.603537 BFGS: 177 19:59:28 -2414.633482 19.463467 BFGS: 178 19:59:30 -2417.131113 19.202033 BFGS: 179 19:59:31 -2419.616648 18.888061 BFGS: 180 19:59:32 -2421.831998 18.548302 BFGS: 181 19:59:33 -2424.122416 18.211318 BFGS: 182 19:59:34 -2426.211746 17.863093 BFGS: 183 19:59:36 -2428.282391 17.534765 BFGS: 184 19:59:38 -2430.254894 17.324118 BFGS: 185 19:59:39 -2432.180993 17.288780 BFGS: 186 19:59:41 -2434.042585 17.292987 BFGS: 187 19:59:42 -2435.862702 17.257818 BFGS: 188 19:59:43 -2437.630574 17.277068 BFGS: 189 19:59:44 -2439.364903 17.244416 BFGS: 190 19:59:45 -2441.056884 17.262884 BFGS: 191 19:59:46 -2442.721369 17.238302 BFGS: 192 19:59:47 -2444.350737 17.258862 BFGS: 193 19:59:49 -2445.957652 17.242917 BFGS: 194 19:59:50 -2447.532162 17.270825 BFGS: 195 19:59:51 -2449.091720 17.251768 BFGS: 196 19:59:52 -2450.622962 17.288799 BFGS: 197 19:59:53 -2452.141675 17.270747 BFGS: 198 19:59:55 -2453.635186 17.314491 BFGS: 199 19:59:56 -2455.118607 17.301343 BFGS: 200 19:59:57 -2456.579786 17.346052 BFGS: 201 19:59:59 -2458.031718 17.343902 BFGS: 202 20:00:00 -2459.464916 17.384890 BFGS: 203 20:00:01 -2460.888691 17.395536 BFGS: 204 20:00:03 -2462.297068 17.433356 BFGS: 205 20:00:05 -2463.695971 17.454410 BFGS: 206 20:00:07 -2465.082094 17.491637 BFGS: 207 20:00:09 -2466.459120 17.520304 BFGS: 208 20:00:11 -2467.825321 17.558901 BFGS: 209 20:00:13 -2469.183091 17.593255 BFGS: 210 20:00:15 -2470.531544 17.634266 BFGS: 211 20:00:17 -2471.872368 17.673109 BFGS: 212 20:00:19 -2473.205097 17.716974 BFGS: 213 20:00:20 -2474.531051 17.759536 BFGS: 214 20:00:21 -2475.847891 17.806923 BFGS: 215 20:00:23 -2477.160658 17.852111 BFGS: 216 20:00:25 -2478.466235 17.902643 BFGS: 217 20:00:27 -2479.767441 17.950532 BFGS: 218 20:00:30 -2481.062801 18.003691 BFGS: 219 20:00:32 -2482.354138 18.054056 BFGS: 220 20:00:34 -2483.640506 18.109724 BFGS: 221 20:00:36 -2484.923344 18.162247 BFGS: 222 20:00:39 -2486.201869 18.220296 BFGS: 223 20:00:41 -2487.477373 18.274716 BFGS: 224 20:00:42 -2488.749294 18.334976 BFGS: 225 20:00:43 -2490.018792 18.392016 BFGS: 226 20:00:44 -2491.285742 18.454737 BFGS: 227 20:00:46 -2492.552344 18.513257 BFGS: 228 20:00:47 -2493.814609 18.577043 BFGS: 229 20:00:49 -2495.075308 18.637976 BFGS: 230 20:00:50 -2496.332847 18.702561 BFGS: 231 20:00:52 -2497.588580 18.765349 BFGS: 232 20:00:54 -2498.841621 18.831125 BFGS: 233 20:00:57 -2500.093590 18.895331 BFGS: 234 20:00:58 -2501.350670 18.973592 BFGS: 235 20:01:00 -2502.604984 19.035727 BFGS: 236 20:01:02 -2503.857064 19.107445 BFGS: 237 20:01:04 -2505.107598 19.175147 BFGS: 238 20:01:06 -2506.356513 19.245920 BFGS: 239 20:01:09 -2507.608006 19.314923 BFGS: 240 20:01:11 -2508.857859 19.385362 BFGS: 241 20:01:13 -2510.107373 19.456341 BFGS: 242 20:01:17 -2511.356211 19.528641 BFGS: 243 20:01:19 -2512.604096 19.601790 BFGS: 244 20:01:21 -2513.850739 19.675858 BFGS: 245 20:01:23 -2515.095919 19.750645 BFGS: 246 20:01:25 -2516.339425 19.826164 BFGS: 247 20:01:27 -2517.581116 19.902276 BFGS: 248 20:01:29 -2518.820856 19.978996 BFGS: 249 20:01:30 -2520.058570 20.056206 BFGS: 250 20:01:32 -2521.294184 20.133931 BFGS: 251 20:01:34 -2522.527679 20.212066 BFGS: 252 20:01:36 -2523.759026 20.290648 BFGS: 253 20:01:38 -2524.988268 20.368951 BFGS: 254 20:01:40 -2526.214482 20.446086 BFGS: 255 20:01:42 -2527.439871 20.526199 BFGS: 256 20:01:44 -2528.664120 20.607585 BFGS: 257 20:01:46 -2529.888033 20.687737 BFGS: 258 20:01:48 -2531.111159 20.769485 BFGS: 259 20:01:50 -2532.334392 20.851349 BFGS: 260 20:01:53 -2533.560038 20.930835 BFGS: 261 20:01:56 -2534.783159 21.016278 BFGS: 262 20:01:58 -2536.006309 21.099399 BFGS: 263 20:02:01 -2537.227907 21.185110 BFGS: 264 20:02:03 -2538.448795 21.269848 BFGS: 265 20:02:04 -2539.668498 21.355970 BFGS: 266 20:02:06 -2540.887244 21.441878 BFGS: 267 20:02:08 -2542.104894 21.528518 BFGS: 268 20:02:09 -2543.321517 21.615310 BFGS: 269 20:02:11 -2544.537092 21.702511 BFGS: 270 20:02:13 -2545.751836 21.790022 BFGS: 271 20:02:15 -2546.953821 21.871425 BFGS: 272 20:02:17 -2548.157414 21.954054 BFGS: 273 20:02:18 -2549.357562 22.034948 BFGS: 274 20:02:20 -2550.556986 22.116225 BFGS: 275 20:02:21 -2551.756558 22.198440 BFGS: 276 20:02:22 -2552.956362 22.281994 BFGS: 277 20:02:24 -2554.156509 22.366542 BFGS: 278 20:02:26 -2555.356976 22.452095 BFGS: 279 20:02:27 -2556.557864 22.538464 BFGS: 280 20:02:28 -2557.759851 22.625729 BFGS: 281 20:02:29 -2558.964290 22.716084 BFGS: 282 20:02:30 -2560.169721 22.803406 BFGS: 283 20:02:32 -2561.374739 22.893931 BFGS: 284 20:02:34 -2562.580116 22.983924 BFGS: 285 20:02:36 -2563.785372 23.075285 BFGS: 286 20:02:38 -2564.990717 23.166799 BFGS: 287 20:02:40 -2566.195900 23.259239 BFGS: 288 20:02:41 -2567.400965 23.351956 BFGS: 289 20:02:42 -2568.605727 23.445389 BFGS: 290 20:02:44 -2569.810158 23.539096 BFGS: 291 20:02:45 -2571.014518 23.633271 BFGS: 292 20:02:47 -2572.218486 23.734413 BFGS: 293 20:02:48 -2573.421304 23.827015 BFGS: 294 20:02:49 -2574.623679 23.924107 BFGS: 295 20:02:51 -2575.825012 24.018937 BFGS: 296 20:02:53 -2577.025211 24.115331 BFGS: 297 20:02:54 -2578.224186 24.210720 BFGS: 298 20:02:55 -2579.421847 24.306768 BFGS: 299 20:02:57 -2580.620084 24.407148 BFGS: 300 20:02:58 -2581.815650 24.502634 BFGS: 301 20:02:59 -2583.009522 24.598587 BFGS: 302 20:03:00 -2584.201104 24.694173 BFGS: 303 20:03:01 -2585.390571 24.789029 BFGS: 304 20:03:03 -2586.576065 24.884574 BFGS: 305 20:03:04 -2587.760718 24.977196 BFGS: 306 20:03:06 -2588.941986 25.070838 BFGS: 307 20:03:07 -2590.119173 25.171925 BFGS: 308 20:03:08 -2591.295786 25.259062 BFGS: 309 20:03:10 -2592.469791 25.351571 BFGS: 310 20:03:11 -2593.640902 25.439273 BFGS: 311 20:03:12 -2594.808633 25.527990 BFGS: 312 20:03:13 -2595.973897 25.613865 BFGS: 313 20:03:14 -2597.134236 25.698115 BFGS: 314 20:03:15 -2598.293301 25.780847 BFGS: 315 20:03:16 -2599.448124 25.865476 BFGS: 316 20:03:18 -2600.600512 25.944966 BFGS: 317 20:03:19 -2601.749126 26.033776 BFGS: 318 20:03:20 -2602.894374 26.105167 BFGS: 319 20:03:21 -2604.036816 26.182800 BFGS: 320 20:03:22 -2605.176547 26.255100 BFGS: 321 20:03:23 -2606.313329 26.328295 BFGS: 322 20:03:24 -2607.447770 26.398095 BFGS: 323 20:03:26 -2608.579564 26.467583 BFGS: 324 20:03:27 -2609.709262 26.534234 BFGS: 325 20:03:28 -2610.836611 26.600065 BFGS: 326 20:03:29 -2611.962132 26.666204 BFGS: 327 20:03:30 -2613.084618 26.729794 BFGS: 328 20:03:31 -2614.207438 26.786912 BFGS: 329 20:03:32 -2615.327571 26.848144 BFGS: 330 20:03:33 -2616.444597 26.905158 BFGS: 331 20:03:33 -2617.558526 26.961035 BFGS: 332 20:03:35 -2618.673442 27.010943 BFGS: 333 20:03:36 -2619.784973 27.060104 BFGS: 334 20:03:37 -2620.897851 27.106351 BFGS: 335 20:03:38 -2621.982902 27.147230 BFGS: 336 20:03:39 -2623.023519 27.184993 BFGS: 337 20:03:41 -2624.022138 27.215339 BFGS: 338 20:03:42 -2624.974473 27.245035 BFGS: 339 20:03:43 -2625.889396 27.265835 BFGS: 340 20:03:45 -2626.763107 27.289597 BFGS: 341 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-8885.746007 44.261064 BFGS: 4492 21:05:00 -8887.415244 43.993917 BFGS: 4493 21:05:00 -8889.007495 43.724700 BFGS: 4494 21:05:01 -8890.580277 43.474883 BFGS: 4495 21:05:01 -8892.097931 43.217725 BFGS: 4496 21:05:02 -8893.594653 42.974385 BFGS: 4497 21:05:03 -8895.041740 42.732337 BFGS: 4498 21:05:03 -8896.460955 42.495327 BFGS: 4499 21:05:04 -8897.831120 42.258884 BFGS: 4500 21:05:05 -8899.151689 42.027701 BFGS: 4501 21:05:06 -8900.430385 41.795779 BFGS: 4502 21:05:06 -8901.678132 41.562896 BFGS: 4503 21:05:07 -8902.895628 41.328795 BFGS: 4504 21:05:07 -8904.062431 41.097155 BFGS: 4505 21:05:08 -8905.201016 40.859280 BFGS: 4506 21:05:09 -8906.294583 40.621140 BFGS: 4507 21:05:10 -8907.343212 40.379198 BFGS: 4508 21:05:10 -8908.348320 40.134923 BFGS: 4509 21:05:11 -8909.307438 39.888929 BFGS: 4510 21:05:11 -8910.226922 39.636225 BFGS: 4511 21:05:12 -8911.093311 39.382800 BFGS: 4512 21:05:12 -8911.915060 39.122630 BFGS: 4513 21:05:13 -8912.690238 38.857140 BFGS: 4514 21:05:13 -8913.419405 38.587294 BFGS: 4515 21:05:14 -8914.097237 38.312450 BFGS: 4516 21:05:15 -8914.725665 38.025937 BFGS: 4517 21:05:15 -8915.300170 37.736010 BFGS: 4518 21:05:16 -8915.819971 37.440825 BFGS: 4519 21:05:17 -8916.291059 37.128904 BFGS: 4520 21:05:17 -8916.703409 36.810010 BFGS: 4521 21:05:18 -8917.059227 36.478768 BFGS: 4522 21:05:18 -8917.358582 36.134350 BFGS: 4523 21:05:19 -8917.602974 35.755433 BFGS: 4524 21:05:19 -8917.789951 35.353517 BFGS: 4525 21:05:20 -8917.927055 34.879841 BFGS: 4526 21:05:21 -8918.023740 34.706763 BFGS: 4527 21:05:21 -8918.248736 34.345638 BFGS: 4528 21:05:22 -8918.377576 34.498100 BFGS: 4529 21:05:23 -8918.447211 34.686123 BFGS: 4530 21:05:23 -8918.469682 34.936109 BFGS: 4531 21:05:24 -8918.476057 35.011957 BFGS: 4532 21:05:24 -8918.494029 35.188680 BFGS: 4533 21:05:25 -8918.521480 35.368265 BFGS: 4534 21:05:25 -8918.588184 35.621586 BFGS: 4535 21:05:26 -8918.724751 35.894318 BFGS: 4536 21:05:26 -8919.006502 36.152530 BFGS: 4537 21:05:27 -8919.612199 36.313002 BFGS: 4538 21:05:27 -8920.991942 36.329078 BFGS: 4539 21:05:28 -8924.088082 35.911342 BFGS: 4540 21:05:28 -8930.168224 34.887933 BFGS: 4541 21:05:28 -8934.842606 33.952700 BFGS: 4542 21:05:29 -8938.817201 33.274829 BFGS: 4543 21:05:29 -8941.706742 32.795256 BFGS: 4544 21:05:30 -8944.389176 32.382314 BFGS: 4545 21:05:30 -8946.575769 32.028234 BFGS: 4546 21:05:31 -8948.575883 31.693283 BFGS: 4547 21:05:32 -8950.256858 31.378421 BFGS: 4548 21:05:32 -8951.725868 31.071427 BFGS: 4549 21:05:33 -8952.944263 30.781332 BFGS: 4550 21:05:33 -8953.982639 30.490096 BFGS: 4551 21:05:34 -8954.802827 30.207833 BFGS: 4552 21:05:34 -8955.434828 30.601862 BFGS: 4553 21:05:35 -8955.868103 31.258312 BFGS: 4554 21:05:35 -8956.120963 31.910592 BFGS: 4555 21:05:36 -8956.188131 32.477235 BFGS: 4556 21:05:36 -8956.190123 32.456046 BFGS: 4557 21:05:37 -8956.197622 32.454110 BFGS: 4558 21:05:37 -8956.203964 32.455070 BFGS: 4559 21:05:38 -8956.213795 32.482342 BFGS: 4560 21:05:38 -8956.228745 32.516533 BFGS: 4561 21:05:39 -8956.257336 32.577075 BFGS: 4562 21:05:39 -8956.316209 32.641331 BFGS: 4563 21:05:40 -8956.450946 32.733217 BFGS: 4564 21:05:40 -8956.761728 32.804110 BFGS: 4565 21:05:41 -8957.418659 32.802032 BFGS: 4566 21:05:41 -8958.316628 32.581083 BFGS: 4567 21:05:42 -8959.448958 32.030519 BFGS: 4568 21:05:43 -8960.134128 31.318967 BFGS: 4569 21:05:43 -8960.252975 31.083750 BFGS: 4570 21:05:44 -8960.267536 31.020712 BFGS: 4571 21:05:44 -8960.269040 31.005526 BFGS: 4572 21:05:45 -8960.270233 30.972293 BFGS: 4573 21:05:46 -8960.271118 30.933359 BFGS: 4574 21:05:46 -8960.271846 30.892522 BFGS: 4575 21:05:47 -8960.272585 30.864137 BFGS: 4576 21:05:48 -8960.273981 30.834045 BFGS: 4577 21:05:48 -8960.277115 30.802945 BFGS: 4578 21:05:49 -8960.284668 30.770873 BFGS: 4579 21:05:50 -8960.303140 30.742329 BFGS: 4580 21:05:50 -8960.349194 30.726815 BFGS: 4581 21:05:51 -8960.465091 30.733519 BFGS: 4582 21:05:52 -8960.737662 30.778025 BFGS: 4583 21:05:52 -8961.184725 30.823448 BFGS: 4584 21:05:53 -8961.889226 30.850700 BFGS: 4585 21:05:53 -8962.890468 30.834486 BFGS: 4586 21:05:54 -8964.202924 30.765312 BFGS: 4587 21:05:54 -8965.880934 30.635780 BFGS: 4588 21:05:55 -8967.929131 30.435498 BFGS: 4589 21:05:55 -8970.414316 30.152696 BFGS: 4590 21:05:56 -8973.299793 29.788564 BFGS: 4591 21:05:57 -8976.784786 29.306673 BFGS: 4592 21:05:58 -8980.822011 28.697245 BFGS: 4593 21:05:58 -8985.695915 27.922057 BFGS: 4594 21:05:59 -8991.882533 26.867830 BFGS: 4595 21:05:59 -8998.986438 25.590246 BFGS: 4596 21:06:00 -9004.305520 24.601435 BFGS: 4597 21:06:00 -9008.563650 23.807935 BFGS: 4598 21:06:01 -9012.244749 23.121203 BFGS: 4599 21:06:01 -9015.518858 22.512196 BFGS: 4600 21:06:02 -9018.463615 21.960688 BFGS: 4601 21:06:02 -9021.164490 21.451048 BFGS: 4602 21:06:03 -9023.664408 20.973814 BFGS: 4603 21:06:03 -9025.994876 20.521850 BFGS: 4604 21:06:04 -9028.178832 20.092789 BFGS: 4605 21:06:05 -9030.255629 19.687962 BFGS: 4606 21:06:05 -9032.226797 19.294967 BFGS: 4607 21:06:06 -9034.103688 19.014539 BFGS: 4608 21:06:07 -9035.912191 18.996513 BFGS: 4609 21:06:08 -9037.636583 18.957938 BFGS: 4610 21:06:08 -9039.310150 18.912049 BFGS: 4611 21:06:09 -9040.925998 18.833445 BFGS: 4612 21:06:09 -9042.426796 18.770340 BFGS: 4613 21:06:10 -9043.901350 18.672620 BFGS: 4614 21:06:10 -9045.294019 18.584235 BFGS: 4615 21:06:11 -9046.636660 18.474842 BFGS: 4616 21:06:12 -9047.933195 18.376761 BFGS: 4617 21:06:12 -9049.187737 18.252114 BFGS: 4618 21:06:13 -9050.384229 18.144026 BFGS: 4619 21:06:13 -9051.549369 18.006658 BFGS: 4620 21:06:13 -9052.661514 17.888812 BFGS: 4621 21:06:14 -9053.760336 17.739610 BFGS: 4622 21:06:15 -9054.795449 17.617614 BFGS: 4623 21:06:15 -9055.807263 17.457749 BFGS: 4624 21:06:15 -9056.778348 17.336055 BFGS: 4625 21:06:16 -9057.729564 17.170752 BFGS: 4626 21:06:17 -9058.632922 17.036639 BFGS: 4627 21:06:17 -9059.528163 16.862856 BFGS: 4628 21:06:18 -9060.377646 16.719107 BFGS: 4629 21:06:19 -9061.202832 16.545661 BFGS: 4630 21:06:19 -9061.994684 16.393747 BFGS: 4631 21:06:20 -9062.762113 16.218160 BFGS: 4632 21:06:20 -9063.491746 16.060781 BFGS: 4633 21:06:21 -9064.191849 15.880475 BFGS: 4634 21:06:21 -9064.864304 15.727884 BFGS: 4635 21:06:22 -9065.524974 15.712725 BFGS: 4636 21:06:23 -9066.143138 15.735719 BFGS: 4637 21:06:23 -9066.737382 15.759578 BFGS: 4638 21:06:24 -9067.302437 15.778295 BFGS: 4639 21:06:25 -9067.845297 15.803135 BFGS: 4640 21:06:25 -9068.354756 15.824539 BFGS: 4641 21:06:26 -9068.843145 15.840256 BFGS: 4642 21:06:26 -9069.294060 15.859034 BFGS: 4643 21:06:27 -9069.723321 15.870825 BFGS: 4644 21:06:27 -9070.117804 15.886676 BFGS: 4645 21:06:28 -9070.491122 15.897426 BFGS: 4646 21:06:29 -9070.828076 15.908114 BFGS: 4647 21:06:30 -9071.142968 15.917319 BFGS: 4648 21:06:30 -9071.421835 15.922955 BFGS: 4649 21:06:31 -9071.677258 15.932280 BFGS: 4650 21:06:31 -9071.896680 15.934074 BFGS: 4651 21:06:32 -9072.092324 15.939242 BFGS: 4652 21:06:33 -9072.254425 15.938314 BFGS: 4653 21:06:34 -9072.390309 15.944924 BFGS: 4654 21:06:34 -9072.492582 15.941058 BFGS: 4655 21:06:36 -9072.566779 15.949350 BFGS: 4656 21:06:37 -9072.607307 15.930183 BFGS: 4657 21:06:37 -9072.620026 15.957727 BFGS: 4658 21:06:38 -9072.625171 15.923796 BFGS: 4659 21:06:39 -9072.635104 15.916709 BFGS: 4660 21:06:39 -9072.653504 15.868681 BFGS: 4661 21:06:40 -9072.661677 15.915927 BFGS: 4662 21:06:41 -9072.665688 15.864074 BFGS: 4663 21:06:42 -9072.668288 15.915433 BFGS: 4664 21:06:42 -9072.671409 15.931858 BFGS: 4665 21:06:43 -9072.675285 15.946495 BFGS: 4666 21:06:44 -9072.678300 15.956563 BFGS: 4667 21:06:44 -9072.681712 15.952553 BFGS: 4668 21:06:45 -9072.686961 15.959495 BFGS: 4669 21:06:46 -9072.700480 15.957168 BFGS: 4670 21:06:46 -9072.729857 15.986474 BFGS: 4671 21:06:47 -9072.802389 15.999255 BFGS: 4672 21:06:48 -9072.974916 16.063990 BFGS: 4673 21:06:49 -9073.339337 16.063231 BFGS: 4674 21:06:50 -9074.156829 16.061916 BFGS: 4675 21:06:50 -9076.203447 15.768582 BFGS: 4676 21:06:51 -9078.256297 15.450564 BFGS: 4677 21:06:52 -9080.674801 14.994528 BFGS: 4678 21:06:53 -9083.432959 14.798152 BFGS: 4679 21:06:54 -9085.932634 14.747740 BFGS: 4680 21:06:54 -9088.390683 14.498604 BFGS: 4681 21:06:55 -9090.790290 14.118328 BFGS: 4682 21:06:56 -9093.191151 13.615131 BFGS: 4683 21:06:56 -9095.554504 13.018966 BFGS: 4684 21:06:57 -9097.871225 12.336099 BFGS: 4685 21:06:58 -9100.061779 11.618158 BFGS: 4686 21:06:59 -9102.226825 10.815042 BFGS: 4687 21:06:59 -9104.286612 10.194769 BFGS: 4688 21:07:00 -9106.257387 9.696437 BFGS: 4689 21:07:01 -9108.062172 9.210225 BFGS: 4690 21:07:01 -9109.732928 8.721588 BFGS: 4691 21:07:02 -9111.257698 8.240254 BFGS: 4692 21:07:03 -9112.609786 7.771433 BFGS: 4693 21:07:04 -9113.792875 7.313475 BFGS: 4694 21:07:04 -9114.807970 6.869948 BFGS: 4695 21:07:05 -9115.634040 6.498494 BFGS: 4696 21:07:06 -9116.263565 6.831810 BFGS: 4697 21:07:07 -9116.681001 7.244377 BFGS: 4698 21:07:07 -9116.906437 7.694296 BFGS: 4699 21:07:08 -9116.939963 7.970086 BFGS: 4700 21:07:09 -9116.940889 7.968945 BFGS: 4701 21:07:09 -9116.942446 7.920073 BFGS: 4702 21:07:10 -9116.942644 7.920411 BFGS: 4703 21:07:11 -9116.942917 7.913918 BFGS: 4704 21:07:12 -9116.943159 7.910433 BFGS: 4705 21:07:13 -9116.943704 7.910443 BFGS: 4706 21:07:13 -9116.944728 7.912898 BFGS: 4707 21:07:14 -9116.947116 7.917177 BFGS: 4708 21:07:15 -9116.952452 7.927533 BFGS: 4709 21:07:15 -9116.965049 7.944588 BFGS: 4710 21:07:16 -9116.995011 7.974880 BFGS: 4711 21:07:17 -9117.067632 8.018839 BFGS: 4712 21:07:17 -9117.243159 8.063407 BFGS: 4713 21:07:18 -9117.654529 8.051134 BFGS: 4714 21:07:18 -9118.585621 7.871228 BFGS: 4715 21:07:19 -9119.976816 7.377455 BFGS: 4716 21:07:20 -9121.071152 7.501523 BFGS: 4717 21:07:20 -9122.070842 7.446404 BFGS: 4718 21:07:21 -9123.001328 7.287049 BFGS: 4719 21:07:22 -9123.858701 7.069962 BFGS: 4720 21:07:23 -9124.625827 6.831972 BFGS: 4721 21:07:23 -9125.337216 6.561351 BFGS: 4722 21:07:24 -9125.955820 6.299676 BFGS: 4723 21:07:24 -9126.503668 6.040458 BFGS: 4724 21:07:25 -9126.974591 5.795460 BFGS: 4725 21:07:25 -9127.375377 5.565363 BFGS: 4726 21:07:26 -9127.705153 5.361315 BFGS: 4727 21:07:27 -9127.977555 5.173783 BFGS: 4728 21:07:28 -9128.192160 5.018684 BFGS: 4729 21:07:29 -9128.363697 4.882118 BFGS: 4730 21:07:30 -9128.492687 4.774591 BFGS: 4731 21:07:31 -9128.591803 4.687586 BFGS: 4732 21:07:32 -9128.669167 4.767033 BFGS: 4733 21:07:33 -9128.732509 4.958863 BFGS: 4734 21:07:33 -9128.789568 5.142365 BFGS: 4735 21:07:34 -9128.841384 5.310245 BFGS: 4736 21:07:35 -9128.891198 5.473566 BFGS: 4737 21:07:36 -9128.936023 5.623783 BFGS: 4738 21:07:37 -9128.974380 5.776202 BFGS: 4739 21:07:38 -9129.004902 5.913419 BFGS: 4740 21:07:38 -9129.027647 5.999622 BFGS: 4741 21:07:39 -9129.035621 5.916834 BFGS: 4742 21:07:40 -9129.038817 5.817581 BFGS: 4743 21:07:40 -9129.039500 5.810407 BFGS: 4744 21:07:41 -9129.039838 5.807044 BFGS: 4745 21:07:42 -9129.039972 5.821357 BFGS: 4746 21:07:42 -9129.040048 5.840463 BFGS: 4747 21:07:43 -9129.040063 5.843910 BFGS: 4748 21:07:44 -9129.040088 5.850976 BFGS: 4749 21:07:45 -9129.040099 5.851074 BFGS: 4750 21:07:45 -9129.040121 5.851953 BFGS: 4751 21:07:46 -9129.040157 5.852668 BFGS: 4752 21:07:47 -9129.040238 5.854931 BFGS: 4753 21:07:48 -9129.040406 5.859499 BFGS: 4754 21:07:48 -9129.040777 5.867501 BFGS: 4755 21:07:49 -9129.041612 5.880869 BFGS: 4756 21:07:50 -9129.043558 5.901105 BFGS: 4757 21:07:51 -9129.048201 5.930950 BFGS: 4758 21:07:51 -9129.059513 5.970694 BFGS: 4759 21:07:52 -9129.087424 6.016422 BFGS: 4760 21:07:52 -9129.156466 6.043940 BFGS: 4761 21:07:53 -9129.278336 5.997450 BFGS: 4762 21:07:53 -9129.436817 5.883383 BFGS: 4763 21:07:54 -9129.634275 5.708174 BFGS: 4764 21:07:54 -9129.860759 5.490300 BFGS: 4765 21:07:55 -9130.110406 5.233025 BFGS: 4766 21:07:56 -9130.380348 4.938750 BFGS: 4767 21:07:56 -9130.674406 4.596152 BFGS: 4768 21:07:57 -9130.973696 4.219816 BFGS: 4769 21:07:58 -9131.291290 3.808243 BFGS: 4770 21:07:58 -9131.578383 3.632578 BFGS: 4771 21:07:59 -9131.890359 3.370382 BFGS: 4772 21:07:59 -9132.092091 3.169408 BFGS: 4773 21:08:00 -9132.422360 2.654098 BFGS: 4774 21:08:01 -9132.552420 2.417945 BFGS: 4775 21:08:02 -9132.676610 2.046817 BFGS: 4776 21:08:03 -9132.744692 1.698293 BFGS: 4777 21:08:04 -9132.765091 1.627983 BFGS: 4778 21:08:04 -9132.766391 1.612625 BFGS: 4779 21:08:05 -9132.767596 1.559873 BFGS: 4780 21:08:06 -9132.767625 1.553873 BFGS: 4781 21:08:07 -9132.767629 1.555590 BFGS: 4782 21:08:08 -9132.767632 1.558192 BFGS: 4783 21:08:09 -9132.767633 1.559000 BFGS: 4784 21:08:09 -9132.767635 1.560837 BFGS: 4785 21:08:10 -9132.767636 1.561648 BFGS: 4786 21:08:11 -9132.767640 1.563096 BFGS: 4787 21:08:11 -9132.767649 1.564880 BFGS: 4788 21:08:12 -9132.767673 1.567293 BFGS: 4789 21:08:13 -9132.767734 1.571200 BFGS: 4790 21:08:14 -9132.767893 1.577057 BFGS: 4791 21:08:14 -9132.768307 1.587272 BFGS: 4792 21:08:15 -9132.769388 1.604489 BFGS: 4793 21:08:16 -9132.772205 1.636404 BFGS: 4794 21:08:17 -9132.779518 1.695401 BFGS: 4795 21:08:18 -9132.798246 1.806623 BFGS: 4796 21:08:19 -9132.844542 1.993063 BFGS: 4797 21:08:20 -9132.946024 2.227071 BFGS: 4798 21:08:20 -9133.098813 2.261829 BFGS: 4799 21:08:21 -9133.231305 2.023980 BFGS: 4800 21:08:22 -9133.349326 1.583859 BFGS: 4801 21:08:22 -9133.442683 0.966191 BFGS: 4802 21:08:23 -9133.489725 0.232795 BFGS: 4803 21:08:24 -9133.493228 0.047580 BFGS: 4804 21:08:25 -9133.493490 0.018139 BFGS: 4805 21:08:26 -9133.493530 0.005875 BFGS: 4806 21:08:26 -9133.493533 0.002394 BFGS: 4807 21:08:27 -9133.493534 0.000503 BFGS: 4808 21:08:28 -9133.493534 0.000201 BFGS: 4809 21:08:28 -9133.493534 0.000068 BFGS: 4810 21:08:29 -9133.493534 0.000030 BFGS: 4811 21:08:29 -9133.493534 0.000006 BFGS: 4812 21:08:30 -9133.493534 0.000003 BFGS: 4813 21:08:31 -9133.493534 0.000001 BFGS: 4814 21:08:31 -9133.493534 0.000000 BFGS: 4815 21:08:32 -9133.493534 0.000000 BFGS: 4816 21:08:33 -9133.493534 0.000000 BFGS: 4817 21:08:33 -9133.493534 0.000000 BFGS: 4818 21:08:34 -9133.493534 0.000000 BFGS: 4819 21:08:34 -9133.493534 0.000000 Minimization converged after 4819 steps. Maximum force component: 9.657232347327516e-09 eV/Angstrom Maximum stress component: 1.0593129745038805e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.8636105 0.07984729 0.58798133] [0.1363895 0.92015271 0.58798133] [0.1136105 0.17015271 0.83798133] [0.3863895 0.32984729 0.83798133] [0.8636105 0.57984729 0.08798133] [0.1363895 0.42015271 0.08798133] [0.1136105 0.67015271 0.33798133] [0.3863895 0.82984729 0.33798133] [0.3636105 0.07984729 0.08798133] [0.6363895 0.92015271 0.08798133] [0.6136105 0.17015271 0.33798133] [0.8863895 0.32984729 0.33798133] [0.3636105 0.57984729 0.58798133] [0.6363895 0.42015271 0.58798133] [0.6136105 0.67015271 0.83798133] [0.8863895 0.82984729 0.83798133] [0.48243067 0.0392622 0.09313042] [0.51756933 0.9607378 0.09313042] [0.73243067 0.2107378 0.34313042] [0.76756933 0.2892622 0.34313042] [0.48243067 0.5392622 0.59313042] [0.51756933 0.4607378 0.59313042] [0.73243067 0.7107378 0.84313042] [0.76756933 0.7892622 0.84313042] [0.98243067 0.0392622 0.59313042] [0.01756933 0.9607378 0.59313042] [0.23243067 0.2107378 0.84313042] [0.26756933 0.2892622 0.84313042] [0.98243067 0.5392622 0.09313042] [0.01756933 0.4607378 0.09313042] [0.23243067 0.7107378 0.34313042] [0.26756933 0.7892622 0.34313042] [0.46079823 0.17076526 0.9079013 ] [0.53920177 0.82923474 0.9079013 ] [0.71079823 0.07923474 0.1579013 ] [0.78920177 0.42076526 0.1579013 ] [0.46079823 0.67076526 0.4079013 ] [0.53920177 0.32923474 0.4079013 ] [0.71079823 0.57923474 0.6579013 ] [0.78920177 0.92076526 0.6579013 ] [0.96079823 0.17076526 0.4079013 ] [0.03920177 0.82923474 0.4079013 ] [0.21079823 0.07923474 0.6579013 ] [0.28920177 0.42076526 0.6579013 ] [0.96079823 0.67076526 0.9079013 ] [0.03920177 0.32923474 0.9079013 ] [0.21079823 0.57923474 0.1579013 ] [0.28920177 0.92076526 0.1579013 ] [0.85836197 0.1408172 0.80668505] [0.14163803 0.8591828 0.80668505] [0.10836197 0.1091828 0.05668505] [0.39163803 0.3908172 0.05668505] [0.85836197 0.6408172 0.30668505] [0.14163803 0.3591828 0.30668505] [0.10836197 0.6091828 0.55668505] [0.39163803 0.8908172 0.55668505] [0.35836197 0.1408172 0.30668505] [0.64163803 0.8591828 0.30668505] [0.60836197 0.1091828 0.55668505] [0.89163803 0.3908172 0.55668505] [0.35836197 0.6408172 0.80668505] [0.64163803 0.3591828 0.80668505] [0.60836197 0.6091828 0.05668505] [0.89163803 0.8908172 0.05668505] [0.18390272 0.10912179 0.85346811] [0.81609728 0.89087821 0.85346811] [0.43390272 0.14087821 0.10346811] [0.06609728 0.35912179 0.10346811] [0.18390272 0.60912179 0.35346811] [0.81609728 0.39087821 0.35346811] [0.43390272 0.64087821 0.60346811] [0.06609728 0.85912179 0.60346811] [0.68390272 0.10912179 0.35346811] [0.31609728 0.89087821 0.35346811] [0.93390272 0.14087821 0.60346811] [0.56609728 0.35912179 0.60346811] [0.68390272 0.60912179 0.85346811] [0.31609728 0.39087821 0.85346811] [0.93390272 0.64087821 0.10346811] [0.56609728 0.85912179 0.10346811] [0.28922049 0.02704238 0.59263853] [0.71077951 0.97295762 0.59263853] [0.53922049 0.22295762 0.84263853] [0.96077951 0.27704238 0.84263853] [0.28922049 0.52704238 0.09263853] [0.71077951 0.47295762 0.09263853] [0.53922049 0.72295762 0.34263853] [0.96077951 0.77704238 0.34263853] [0.78922049 0.02704238 0.09263853] [0.21077951 0.97295762 0.09263853] [0.03922049 0.22295762 0.34263853] [0.46077951 0.27704238 0.34263853] [0.78922049 0.52704238 0.59263853] [0.21077951 0.47295762 0.59263853] [0.03922049 0.72295762 0.84263853] [0.46077951 0.77704238 0.84263853] [0.06569063 0.08754292 0.59739164] [0.93430937 0.91245708 0.59739164] [0.31569063 0.16245708 0.84739164] [0.18430937 0.33754292 0.84739164] [0.06569063 0.58754292 0.09739164] [0.93430937 0.41245708 0.09739164] [0.31569063 0.66245708 0.34739164] [0.18430937 0.83754292 0.34739164] [0.56569063 0.08754292 0.09739164] [0.43430937 0.91245708 0.09739164] [0.81569063 0.16245708 0.34739164] [0.68430937 0.33754292 0.34739164] [0.56569063 0.58754292 0.59739164] [0.43430937 0.41245708 0.59739164] [0.81569063 0.66245708 0.84739164] [0.68430937 0.83754292 0.84739164] [0.96690048 0.1225728 0.09890124] [0.03309952 0.8774272 0.09890124] [0.21690048 0.1274272 0.34890124] [0.28309952 0.3725728 0.34890124] [0.96690048 0.6225728 0.59890124] [0.03309952 0.3774272 0.59890124] [0.21690048 0.6274272 0.84890124] [0.28309952 0.8725728 0.84890124] [0.46690048 0.1225728 0.59890124] [0.53309952 0.8774272 0.59890124] [0.71690048 0.1274272 0.84890124] [0.78309952 0.3725728 0.84890124] [0.46690048 0.6225728 0.09890124] [0.53309952 0.3774272 0.09890124] [0.71690048 0.6274272 0.34890124] [0.78309952 0.8725728 0.34890124] [0.16855488 0.05319215 0.09637592] [0.83144512 0.94680785 0.09637592] [0.41855488 0.19680785 0.34637592] [0.08144512 0.30319215 0.34637592] [0.16855488 0.55319215 0.59637592] [0.83144512 0.44680785 0.59637592] [0.41855488 0.69680785 0.84637592] [0.08144512 0.80319215 0.84637592] [0.66855488 0.05319215 0.59637592] [0.33144512 0.94680785 0.59637592] [0.91855488 0.19680785 0.84637592] [0.58144512 0.30319215 0.84637592] [0.66855488 0.55319215 0.09637592] [0.33144512 0.44680785 0.09637592] [0.91855488 0.69680785 0.34637592] [0.58144512 0.80319215 0.34637592] [0.09629854 0.00622034 0.59469055] [0.90370146 0.99377966 0.59469055] [0.34629854 0.24377966 0.84469055] [0.15370146 0.25622034 0.84469055] [0.09629854 0.50622034 0.09469055] [0.90370146 0.49377966 0.09469055] [0.34629854 0.74377966 0.34469055] [0.15370146 0.75622034 0.34469055] [0.59629854 0.00622034 0.09469055] [0.40370146 0.99377966 0.09469055] [0.84629854 0.24377966 0.34469055] [0.65370146 0.25622034 0.34469055] [0.59629854 0.50622034 0.59469055] [0.40370146 0.49377966 0.59469055] [0.84629854 0.74377966 0.84469055] [0.65370146 0.75622034 0.84469055] [0.76918736 0.28867198 0.84340178] [0.23081264 0.71132802 0.84340178] [0.01918736 0.96132802 0.09340178] [0.48081264 0.53867198 0.09340178] [0.76918736 0.78867198 0.34340178] [0.23081264 0.21132802 0.34340178] [0.01918736 0.46132802 0.59340178] [0.48081264 0.03867198 0.59340178] [0.26918736 0.28867198 0.34340178] [0.73081264 0.71132802 0.34340178] [0.51918736 0.96132802 0.59340178] [0.98081264 0.53867198 0.59340178] [0.26918736 0.78867198 0.84340178] [0.73081264 0.21132802 0.84340178] [0.51918736 0.46132802 0.09340178] [0.98081264 0.03867198 0.09340178]] cellpar = Cell([6.979169594484714, 16.28864733417563, 1.9357006148430933]) forces = [[ 6.04582387e-09 8.28191853e-09 1.66738285e-09] [-6.04582387e-09 -8.28191853e-09 1.66738285e-09] [ 6.04582387e-09 -8.28191853e-09 1.66738285e-09] [-6.04582387e-09 8.28191853e-09 1.66738285e-09] [ 6.04582387e-09 8.28191853e-09 1.66738285e-09] [-6.04582387e-09 -8.28191853e-09 1.66738285e-09] [ 6.04582387e-09 -8.28191853e-09 1.66738285e-09] [-6.04582387e-09 8.28191853e-09 1.66738285e-09] [ 6.04582387e-09 8.28191853e-09 1.66738285e-09] [-6.04582387e-09 -8.28191853e-09 1.66738285e-09] [ 6.04582387e-09 -8.28191853e-09 1.66738285e-09] [-6.04582387e-09 8.28191853e-09 1.66738285e-09] [ 6.04582387e-09 8.28191853e-09 1.66738285e-09] [-6.04582387e-09 -8.28191853e-09 1.66738285e-09] [ 6.04582387e-09 -8.28191853e-09 1.66738285e-09] [-6.04582387e-09 8.28191853e-09 1.66738285e-09] [-1.22972485e-09 3.35905442e-09 4.48948258e-09] [ 1.22972485e-09 -3.35905442e-09 4.48948258e-09] [-1.22972485e-09 -3.35905442e-09 4.48948258e-09] [ 1.22972485e-09 3.35905442e-09 4.48948258e-09] [-1.22972485e-09 3.35905442e-09 4.48948258e-09] [ 1.22972485e-09 -3.35905442e-09 4.48948258e-09] [-1.22972485e-09 -3.35905442e-09 4.48948258e-09] [ 1.22972485e-09 3.35905442e-09 4.48948258e-09] [-1.22972485e-09 3.35905442e-09 4.48948258e-09] [ 1.22972485e-09 -3.35905442e-09 4.48948258e-09] [-1.22972485e-09 -3.35905442e-09 4.48948258e-09] [ 1.22972485e-09 3.35905442e-09 4.48948258e-09] [-1.22972485e-09 3.35905442e-09 4.48948258e-09] [ 1.22972485e-09 -3.35905442e-09 4.48948258e-09] [-1.22972485e-09 -3.35905442e-09 4.48948258e-09] [ 1.22972485e-09 3.35905442e-09 4.48948258e-09] [ 2.93975113e-09 1.81239860e-09 -9.76603350e-10] [-2.93975113e-09 -1.81239860e-09 -9.76603350e-10] [ 2.93975113e-09 -1.81239860e-09 -9.76603350e-10] [-2.93975113e-09 1.81239860e-09 -9.76603350e-10] [ 2.93975113e-09 1.81239860e-09 -9.76603350e-10] [-2.93975113e-09 -1.81239860e-09 -9.76603350e-10] [ 2.93975113e-09 -1.81239860e-09 -9.76603350e-10] [-2.93975113e-09 1.81239860e-09 -9.76603350e-10] [ 2.93975113e-09 1.81239860e-09 -9.76603350e-10] [-2.93975113e-09 -1.81239860e-09 -9.76603350e-10] [ 2.93975113e-09 -1.81239860e-09 -9.76603350e-10] [-2.93975113e-09 1.81239860e-09 -9.76603350e-10] [ 2.93975113e-09 1.81239860e-09 -9.76603350e-10] [-2.93975113e-09 -1.81239860e-09 -9.76603350e-10] [ 2.93975113e-09 -1.81239860e-09 -9.76603350e-10] [-2.93975113e-09 1.81239860e-09 -9.76603350e-10] [-7.22644776e-10 1.38066763e-10 7.56868292e-10] [ 7.22644776e-10 -1.38066763e-10 7.56868292e-10] [-7.22644776e-10 -1.38066763e-10 7.56868292e-10] [ 7.22644776e-10 1.38066763e-10 7.56868292e-10] [-7.22644776e-10 1.38066763e-10 7.56868292e-10] [ 7.22644776e-10 -1.38066763e-10 7.56868292e-10] [-7.22644776e-10 -1.38066763e-10 7.56868292e-10] [ 7.22644776e-10 1.38066763e-10 7.56868292e-10] [-7.22644776e-10 1.38066763e-10 7.56868292e-10] [ 7.22644776e-10 -1.38066763e-10 7.56868292e-10] [-7.22644776e-10 -1.38066763e-10 7.56868292e-10] [ 7.22644776e-10 1.38066763e-10 7.56868292e-10] [-7.22644776e-10 1.38066763e-10 7.56868292e-10] [ 7.22644776e-10 -1.38066763e-10 7.56868292e-10] [-7.22644776e-10 -1.38066763e-10 7.56868292e-10] [ 7.22644776e-10 1.38066763e-10 7.56868292e-10] [-3.05421278e-09 -5.03919274e-09 -3.85619741e-09] [ 3.05421278e-09 5.03919274e-09 -3.85619741e-09] [-3.05421278e-09 5.03919274e-09 -3.85619741e-09] [ 3.05421278e-09 -5.03919274e-09 -3.85619741e-09] [-3.05421278e-09 -5.03919274e-09 -3.85619741e-09] [ 3.05421278e-09 5.03919274e-09 -3.85619741e-09] [-3.05421278e-09 5.03919274e-09 -3.85619741e-09] [ 3.05421278e-09 -5.03919274e-09 -3.85619741e-09] [-3.05421278e-09 -5.03919274e-09 -3.85619741e-09] [ 3.05421278e-09 5.03919274e-09 -3.85619741e-09] [-3.05421278e-09 5.03919274e-09 -3.85619741e-09] [ 3.05421278e-09 -5.03919274e-09 -3.85619741e-09] [-3.05421278e-09 -5.03919274e-09 -3.85619741e-09] [ 3.05421278e-09 5.03919274e-09 -3.85619741e-09] [-3.05421278e-09 5.03919274e-09 -3.85619741e-09] [ 3.05421278e-09 -5.03919274e-09 -3.85619741e-09] [ 2.73044753e-09 3.28165902e-09 -8.95498708e-09] [-2.73044753e-09 -3.28165902e-09 -8.95498708e-09] [ 2.73044753e-09 -3.28165902e-09 -8.95498708e-09] [-2.73044753e-09 3.28165902e-09 -8.95498708e-09] [ 2.73044753e-09 3.28165902e-09 -8.95498708e-09] [-2.73044753e-09 -3.28165902e-09 -8.95498708e-09] [ 2.73044753e-09 -3.28165902e-09 -8.95498708e-09] [-2.73044753e-09 3.28165902e-09 -8.95498708e-09] [ 2.73044753e-09 3.28165902e-09 -8.95498708e-09] [-2.73044753e-09 -3.28165902e-09 -8.95498708e-09] [ 2.73044753e-09 -3.28165902e-09 -8.95498708e-09] [-2.73044753e-09 3.28165902e-09 -8.95498708e-09] [ 2.73044753e-09 3.28165902e-09 -8.95498708e-09] [-2.73044753e-09 -3.28165902e-09 -8.95498708e-09] [ 2.73044753e-09 -3.28165902e-09 -8.95498708e-09] [-2.73044753e-09 3.28165902e-09 -8.95498708e-09] [-2.24707011e-09 9.76905142e-10 3.58426996e-09] [ 2.24707011e-09 -9.76905142e-10 3.58426996e-09] [-2.24707011e-09 -9.76905142e-10 3.58426996e-09] [ 2.24707011e-09 9.76905142e-10 3.58426996e-09] [-2.24707011e-09 9.76905142e-10 3.58426996e-09] [ 2.24707011e-09 -9.76905142e-10 3.58426996e-09] [-2.24707011e-09 -9.76905142e-10 3.58426996e-09] [ 2.24707011e-09 9.76905142e-10 3.58426996e-09] [-2.24707011e-09 9.76905142e-10 3.58426996e-09] [ 2.24707011e-09 -9.76905142e-10 3.58426996e-09] [-2.24707011e-09 -9.76905142e-10 3.58426996e-09] [ 2.24707011e-09 9.76905142e-10 3.58426996e-09] [-2.24707011e-09 9.76905142e-10 3.58426996e-09] [ 2.24707011e-09 -9.76905142e-10 3.58426996e-09] [-2.24707011e-09 -9.76905142e-10 3.58426996e-09] [ 2.24707011e-09 9.76905142e-10 3.58426996e-09] [-6.76894220e-10 -6.14101373e-09 4.89075045e-09] [ 6.76894220e-10 6.14101373e-09 4.89075045e-09] [-6.76894220e-10 6.14101373e-09 4.89075045e-09] [ 6.76894220e-10 -6.14101373e-09 4.89075045e-09] [-6.76894220e-10 -6.14101373e-09 4.89075045e-09] [ 6.76894220e-10 6.14101373e-09 4.89075045e-09] [-6.76894220e-10 6.14101373e-09 4.89075045e-09] [ 6.76894220e-10 -6.14101373e-09 4.89075045e-09] [-6.76894220e-10 -6.14101373e-09 4.89075045e-09] [ 6.76894220e-10 6.14101373e-09 4.89075045e-09] [-6.76894220e-10 6.14101373e-09 4.89075045e-09] [ 6.76894220e-10 -6.14101373e-09 4.89075045e-09] [-6.76894220e-10 -6.14101373e-09 4.89075045e-09] [ 6.76894220e-10 6.14101373e-09 4.89075045e-09] [-6.76894220e-10 6.14101373e-09 4.89075045e-09] [ 6.76894220e-10 -6.14101373e-09 4.89075045e-09] [-6.62646498e-09 -5.71207301e-10 4.83479651e-10] [ 6.62646498e-09 5.71207301e-10 4.83479651e-10] [-6.62646498e-09 5.71207301e-10 4.83479651e-10] [ 6.62646498e-09 -5.71207301e-10 4.83479651e-10] [-6.62646498e-09 -5.71207301e-10 4.83479651e-10] [ 6.62646498e-09 5.71207301e-10 4.83479651e-10] [-6.62646498e-09 5.71207301e-10 4.83479651e-10] [ 6.62646498e-09 -5.71207301e-10 4.83479651e-10] [-6.62646498e-09 -5.71207301e-10 4.83479651e-10] [ 6.62646498e-09 5.71207301e-10 4.83479651e-10] [-6.62646498e-09 5.71207301e-10 4.83479651e-10] [ 6.62646498e-09 -5.71207301e-10 4.83479651e-10] [-6.62646498e-09 -5.71207301e-10 4.83479651e-10] [ 6.62646498e-09 5.71207301e-10 4.83479651e-10] [-6.62646498e-09 5.71207301e-10 4.83479651e-10] [ 6.62646498e-09 -5.71207301e-10 4.83479651e-10] [ 9.65723235e-09 -1.47507269e-10 2.90904895e-09] [-9.65723235e-09 1.47507269e-10 2.90904895e-09] [ 9.65723235e-09 1.47507269e-10 2.90904895e-09] [-9.65723235e-09 -1.47507269e-10 2.90904895e-09] [ 9.65723235e-09 -1.47507269e-10 2.90904895e-09] [-9.65723235e-09 1.47507269e-10 2.90904895e-09] [ 9.65723235e-09 1.47507269e-10 2.90904895e-09] [-9.65723235e-09 -1.47507269e-10 2.90904895e-09] [ 9.65723235e-09 -1.47507269e-10 2.90904895e-09] [-9.65723235e-09 1.47507269e-10 2.90904895e-09] [ 9.65723235e-09 1.47507269e-10 2.90904895e-09] [-9.65723235e-09 -1.47507269e-10 2.90904895e-09] [ 9.65723235e-09 -1.47507269e-10 2.90904895e-09] [-9.65723235e-09 1.47507269e-10 2.90904895e-09] [ 9.65723235e-09 1.47507269e-10 2.90904895e-09] [-9.65723235e-09 -1.47507269e-10 2.90904895e-09] [ 1.63950331e-09 -1.55064950e-10 -4.99354324e-09] [-1.63950331e-09 1.55064950e-10 -4.99354324e-09] [ 1.63950331e-09 1.55064950e-10 -4.99354324e-09] [-1.63950331e-09 -1.55064950e-10 -4.99354324e-09] [ 1.63950331e-09 -1.55064950e-10 -4.99354324e-09] [-1.63950331e-09 1.55064950e-10 -4.99354324e-09] [ 1.63950331e-09 1.55064950e-10 -4.99354324e-09] [-1.63950331e-09 -1.55064950e-10 -4.99354324e-09] [ 1.63950331e-09 -1.55064950e-10 -4.99354324e-09] [-1.63950331e-09 1.55064950e-10 -4.99354324e-09] [ 1.63950331e-09 1.55064950e-10 -4.99354324e-09] [-1.63950331e-09 -1.55064950e-10 -4.99354324e-09] [ 1.63950331e-09 -1.55064950e-10 -4.99354324e-09] [-1.63950331e-09 1.55064950e-10 -4.99354324e-09] [ 1.63950331e-09 1.55064950e-10 -4.99354324e-09] [-1.63950331e-09 -1.55064950e-10 -4.99354324e-09]] stress = [-1.95657195e-10 -6.45517391e-10 -1.05931297e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -51.894849623341294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0