element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 08:29:51 -1325.846537 59.648078 BFGS: 1 08:29:52 -1402.742641 32.430086 BFGS: 2 08:29:52 -1467.297986 25.562374 BFGS: 3 08:29:53 -1493.044151 13.207462 BFGS: 4 08:29:53 -1495.336830 24.369796 BFGS: 5 08:29:54 -1503.299185 16.668495 BFGS: 6 08:29:55 -1492.454397 51.355469 BFGS: 7 08:29:55 -1499.007799 36.427663 BFGS: 8 08:29:55 -1505.300285 14.749222 BFGS: 9 08:29:55 -1497.103484 21.762351 BFGS: 10 08:29:56 -1504.405827 14.267895 BFGS: 11 08:29:56 -1510.852850 14.528174 BFGS: 12 08:29:56 -1508.117515 11.718758 BFGS: 13 08:29:56 -1516.628157 8.892494 BFGS: 14 08:29:56 -1504.212461 28.724282 BFGS: 15 08:29:56 -1521.192869 8.472429 BFGS: 16 08:29:56 -1523.219939 15.936555 BFGS: 17 08:29:56 -1530.567312 7.517985 BFGS: 18 08:29:57 -1537.729509 13.150139 BFGS: 19 08:29:58 -1545.214926 17.159585 BFGS: 20 08:29:59 -1553.166710 23.063924 BFGS: 21 08:30:00 -1561.561256 27.892529 BFGS: 22 08:30:01 -1569.684301 34.433368 BFGS: 23 08:30:03 -1577.875414 40.068584 BFGS: 24 08:30:03 -1586.228351 45.618041 BFGS: 25 08:30:05 -1594.507798 51.836103 BFGS: 26 08:30:06 -1602.285271 55.739333 BFGS: 27 08:30:08 -1608.592280 58.044321 BFGS: 28 08:30:09 -1614.290617 55.623988 BFGS: 29 08:30:10 -1619.704641 57.058416 BFGS: 30 08:30:11 -1625.358441 53.665858 BFGS: 31 08:30:13 -1630.600191 53.381578 BFGS: 32 08:30:14 -1635.853558 52.668177 BFGS: 33 08:30:16 -1641.087108 51.935126 BFGS: 34 08:30:17 -1646.624213 51.136831 BFGS: 35 08:30:18 -1652.794552 50.089786 BFGS: 36 08:30:20 -1660.696122 49.080916 BFGS: 37 08:30:21 -1668.155181 47.812037 BFGS: 38 08:30:22 -1679.988049 46.878753 BFGS: 39 08:30:23 -1696.817791 45.762118 BFGS: 40 08:30:24 -1716.204034 46.022899 BFGS: 41 08:30:26 -1736.851050 44.654314 BFGS: 42 08:30:27 -1756.012973 46.886274 BFGS: 43 08:30:28 -1774.527634 45.060044 BFGS: 44 08:30:30 -1788.605633 45.851818 BFGS: 45 08:30:31 -1800.932292 44.285854 BFGS: 46 08:30:32 -1812.546251 43.422199 BFGS: 47 08:30:36 -1823.730056 42.181963 BFGS: 48 08:30:38 -1834.872926 40.842174 BFGS: 49 08:30:39 -1845.974012 39.439331 BFGS: 50 08:30:41 -1857.085281 37.887357 BFGS: 51 08:30:47 -1868.173671 36.111158 BFGS: 52 08:30:48 -1879.194685 34.835517 BFGS: 53 08:31:00 -1889.979576 34.556460 BFGS: 54 08:31:06 -1900.456119 34.829522 BFGS: 55 08:31:14 -1910.428507 36.064495 BFGS: 56 08:31:30 -1920.016091 37.041255 BFGS: 57 08:32:06 -1929.207727 37.792672 BFGS: 58 08:32:41 -1938.352037 38.693666 BFGS: 59 08:33:26 -1947.218925 39.154771 BFGS: 60 08:34:07 -1955.663054 39.599281 BFGS: 61 08:34:13 -1963.200460 39.386476 BFGS: 62 08:34:26 -1969.571201 39.099692 BFGS: 63 08:34:40 -1974.980523 38.327810 BFGS: 64 08:34:51 -1979.792510 37.854786 BFGS: 65 08:34:59 -1984.282959 37.044634 BFGS: 66 08:35:08 -1988.513794 36.546904 BFGS: 67 08:35:16 -1992.489442 35.566744 BFGS: 68 08:35:21 -1996.175145 34.892311 BFGS: 69 08:35:26 -1999.625553 33.829227 BFGS: 70 08:35:29 -2002.912115 32.991376 BFGS: 71 08:35:36 -2006.102692 32.094717 BFGS: 72 08:35:47 -2009.249427 31.218910 BFGS: 73 08:35:50 -2012.371733 30.434810 BFGS: 74 08:35:51 -2015.489539 29.575671 BFGS: 75 08:35:53 -2018.601240 28.828246 BFGS: 76 08:35:55 -2021.712899 27.986415 BFGS: 77 08:35:59 -2024.822533 27.261389 BFGS: 78 08:36:03 -2027.921469 26.422784 BFGS: 79 08:36:10 -2031.007946 25.712432 BFGS: 80 08:36:14 -2034.075476 24.885865 BFGS: 81 08:36:18 -2037.137197 24.185689 BFGS: 82 08:36:32 -2040.178912 23.391342 BFGS: 83 08:36:39 -2043.219422 23.003348 BFGS: 84 08:36:55 -2046.244798 23.520171 BFGS: 85 08:37:04 -2049.277384 24.357546 BFGS: 86 08:37:12 -2052.295014 25.892861 BFGS: 87 08:37:23 -2055.304306 27.291476 BFGS: 88 08:37:59 -2058.274094 28.825660 BFGS: 89 08:38:02 -2061.208353 30.033282 BFGS: 90 08:38:02 -2064.064983 31.545207 BFGS: 91 08:38:07 -2066.837091 32.419621 BFGS: 92 08:38:09 -2069.495418 33.727238 BFGS: 93 08:38:22 -2072.036499 34.346592 BFGS: 94 08:38:24 -2074.459100 35.217534 BFGS: 95 08:38:26 -2076.768303 35.644746 BFGS: 96 08:38:30 -2078.984390 36.156886 BFGS: 97 08:38:38 -2081.114507 36.427774 BFGS: 98 08:38:44 -2083.181750 36.750744 BFGS: 99 08:38:45 -2085.189403 36.924451 BFGS: 100 08:38:46 -2087.157101 37.139459 BFGS: 101 08:38:48 -2089.084368 37.273789 BFGS: 102 08:38:51 -2090.988610 37.432172 BFGS: 103 08:38:53 -2092.868135 37.550689 BFGS: 104 08:39:01 -2094.735391 37.684665 BFGS: 105 08:39:12 -2096.591494 37.800172 BFGS: 106 08:39:27 -2098.442925 37.925094 BFGS: 107 08:39:32 -2100.293119 38.040228 BFGS: 108 08:39:35 -2102.143163 38.162208 BFGS: 109 08:39:39 -2103.994529 38.282806 BFGS: 110 08:39:49 -2105.845355 38.405928 BFGS: 111 08:39:54 -2107.697785 38.509560 BFGS: 112 08:40:07 -2109.518021 38.546397 BFGS: 113 08:40:26 -2111.459562 38.225336 BFGS: 114 08:40:38 -2114.023255 37.880080 BFGS: 115 08:40:46 -2116.700456 37.603379 BFGS: 116 08:40:49 -2119.276256 37.323175 BFGS: 117 08:40:50 -2123.450486 36.952353 BFGS: 118 08:41:11 -2127.006751 36.894764 BFGS: 119 08:41:14 -2129.798905 36.799789 BFGS: 120 08:41:24 -2131.890790 36.890481 BFGS: 121 08:41:32 -2135.296475 36.667705 BFGS: 122 08:41:34 -2138.374095 36.886800 BFGS: 123 08:41:36 -2141.535873 37.120361 BFGS: 124 08:41:40 -2144.742938 37.324198 BFGS: 125 08:41:50 -2148.060813 37.496154 BFGS: 126 08:41:54 -2151.637285 37.619207 BFGS: 127 08:41:56 -2155.752665 37.651830 BFGS: 128 08:41:59 -2160.633725 37.551989 BFGS: 129 08:42:08 -2166.209253 37.318268 BFGS: 130 08:42:25 -2172.274310 37.004139 BFGS: 131 08:42:28 -2178.777145 36.612029 BFGS: 132 08:42:46 -2185.881613 36.115533 BFGS: 133 08:42:49 -2193.744093 35.473120 BFGS: 134 08:43:13 -2202.615337 34.663816 BFGS: 135 08:43:34 -2213.437891 33.794873 BFGS: 136 08:43:49 -2228.045954 32.872951 BFGS: 137 08:44:11 -2247.783406 31.216867 BFGS: 138 08:44:18 -2256.428393 30.363896 BFGS: 139 08:44:26 -2263.288161 29.575987 BFGS: 140 08:44:36 -2269.191517 28.790210 BFGS: 141 08:44:43 -2274.517860 28.025541 BFGS: 142 08:44:48 -2279.340020 27.279800 BFGS: 143 08:44:51 -2283.896238 26.539618 BFGS: 144 08:44:51 -2288.032106 25.836709 BFGS: 145 08:44:54 -2292.068834 25.133250 BFGS: 146 08:44:59 -2295.686252 24.479945 BFGS: 147 08:45:08 -2299.374132 23.813950 BFGS: 148 08:45:16 -2302.494508 23.238443 BFGS: 149 08:45:19 -2305.985157 22.591192 BFGS: 150 08:45:40 -2308.697016 22.089235 BFGS: 151 08:45:45 -2311.934949 21.470332 BFGS: 152 08:46:05 -2314.409912 21.038754 BFGS: 153 08:46:21 -2317.311258 20.497249 BFGS: 154 08:46:31 -2319.652292 20.095142 BFGS: 155 08:46:34 -2322.229660 19.625949 BFGS: 156 08:46:35 -2324.410454 19.275161 BFGS: 157 08:46:37 -2326.605592 18.899262 BFGS: 158 08:46:58 -2328.560253 18.611236 BFGS: 159 08:47:00 -2330.472964 18.289608 BFGS: 160 08:47:02 -2332.206310 18.053382 BFGS: 161 08:47:23 -2333.892548 17.797150 BFGS: 162 08:47:43 -2335.459332 17.596149 BFGS: 163 08:47:46 -2336.974673 17.392175 BFGS: 164 08:47:49 -2338.411291 17.221841 BFGS: 165 08:47:51 -2339.800690 17.056986 BFGS: 166 08:47:54 -2341.133630 16.913658 BFGS: 167 08:47:59 -2342.426815 16.779437 BFGS: 168 08:48:06 -2343.679133 16.660354 BFGS: 169 08:48:10 -2344.900069 16.550696 BFGS: 170 08:48:16 -2346.091110 16.452918 BFGS: 171 08:48:17 -2347.258516 16.363759 BFGS: 172 08:48:20 -2348.404698 16.284561 BFGS: 173 08:48:29 -2349.534488 16.213067 BFGS: 174 08:48:34 -2350.651388 16.150133 BFGS: 175 08:48:35 -2351.764102 16.094720 BFGS: 176 08:48:54 -2352.876748 16.041223 BFGS: 177 08:49:04 -2353.988823 15.991726 BFGS: 178 08:49:07 -2355.103391 15.944218 BFGS: 179 08:49:10 -2356.219204 15.899866 BFGS: 180 08:49:11 -2357.343020 15.859124 BFGS: 181 08:49:27 -2358.469754 15.823013 BFGS: 182 08:49:39 -2359.606011 15.787094 BFGS: 183 08:49:41 -2360.748804 15.756579 BFGS: 184 08:50:03 -2361.902904 15.727095 BFGS: 185 08:50:17 -2363.066936 15.702958 BFGS: 186 08:50:19 -2364.244332 15.680489 BFGS: 187 08:50:21 -2365.434850 15.663454 BFGS: 188 08:50:21 -2366.641077 15.648477 BFGS: 189 08:50:25 -2367.863498 15.639216 BFGS: 190 08:50:30 -2369.104260 15.632170 BFGS: 191 08:50:33 -2370.364261 15.631286 BFGS: 192 08:50:40 -2371.645540 15.632484 BFGS: 193 08:50:47 -2372.949151 15.640453 BFGS: 194 08:50:52 -2374.277339 15.649880 BFGS: 195 08:50:54 -2375.630999 15.666981 BFGS: 196 08:51:00 -2377.013093 15.683747 BFGS: 197 08:51:06 -2378.423495 15.710289 BFGS: 198 08:51:08 -2379.867102 15.727453 BFGS: 199 08:51:10 -2381.214636 15.652015 BFGS: 200 08:51:14 -2382.728444 15.659868 BFGS: 201 08:51:24 -2384.241285 15.672410 BFGS: 202 08:51:35 -2385.755823 15.691542 BFGS: 203 08:51:53 -2387.289781 15.720722 BFGS: 204 08:52:07 -2388.854782 15.756663 BFGS: 205 08:52:11 -2390.465745 15.796733 BFGS: 206 08:52:13 -2392.128043 15.838882 BFGS: 207 08:52:16 -2393.851027 15.876919 BFGS: 208 08:52:16 -2395.632915 15.909894 BFGS: 209 08:52:18 -2397.479735 15.929220 BFGS: 210 08:52:19 -2399.384538 15.934678 BFGS: 211 08:52:20 -2401.353052 15.914619 BFGS: 212 08:52:21 -2403.373782 15.871318 BFGS: 213 08:52:23 -2405.455027 15.787954 BFGS: 214 08:52:25 -2407.576609 15.677010 BFGS: 215 08:52:42 -2409.762857 15.562808 BFGS: 216 08:52:49 -2411.918489 15.599743 BFGS: 217 08:53:05 -2414.169676 15.706728 BFGS: 218 08:53:25 -2416.091483 15.845631 BFGS: 219 08:53:26 -2418.351232 15.910332 BFGS: 220 08:53:27 -2420.620886 16.041827 BFGS: 221 08:53:29 -2422.861971 16.129437 BFGS: 222 08:53:32 -2424.919012 16.242382 BFGS: 223 08:53:39 -2427.337894 16.286795 BFGS: 224 08:53:53 -2429.747379 16.327387 BFGS: 225 08:54:03 -2432.156623 16.361100 BFGS: 226 08:54:07 -2434.560686 16.390807 BFGS: 227 08:54:09 -2436.955245 16.420104 BFGS: 228 08:54:12 -2439.337599 16.443500 BFGS: 229 08:54:39 -2441.703613 16.464286 BFGS: 230 08:54:48 -2444.053178 16.482671 BFGS: 231 08:54:56 -2446.387587 16.498753 BFGS: 232 08:55:00 -2448.699715 16.512696 BFGS: 233 08:55:01 -2450.991449 16.526968 BFGS: 234 08:55:05 -2453.263519 16.537795 BFGS: 235 08:55:13 -2455.514598 16.545515 BFGS: 236 08:55:33 -2457.746556 16.552962 BFGS: 237 08:55:36 -2459.958470 16.558674 BFGS: 238 08:55:37 -2462.152724 16.563350 BFGS: 239 08:55:39 -2464.330956 16.566453 BFGS: 240 08:55:42 -2466.494704 16.568106 BFGS: 241 08:55:44 -2468.646785 16.571338 BFGS: 242 08:55:47 -2470.789326 16.569126 BFGS: 243 08:55:48 -2472.923650 16.564233 BFGS: 244 08:55:57 -2475.050137 16.557519 BFGS: 245 08:56:13 -2477.170834 16.549450 BFGS: 246 08:56:18 -2479.288905 16.536184 BFGS: 247 08:56:47 -2481.404170 16.519023 BFGS: 248 08:57:04 -2483.511984 16.499883 BFGS: 249 08:57:27 -2485.612688 16.477651 BFGS: 250 08:57:40 -2487.704586 16.453520 BFGS: 251 08:57:41 -2489.790354 16.426838 BFGS: 252 08:57:42 -2491.863048 16.397883 BFGS: 253 08:57:44 -2493.923163 16.373678 BFGS: 254 08:57:45 -2495.969298 16.339443 BFGS: 255 08:57:47 -2498.003941 16.636326 BFGS: 256 08:57:47 -2500.025265 17.265321 BFGS: 257 08:57:49 -2502.031952 17.880190 BFGS: 258 08:57:50 -2504.026404 18.502708 BFGS: 259 08:57:52 -2506.006825 19.105046 BFGS: 260 08:57:55 -2507.977166 19.718189 BFGS: 261 08:57:57 -2509.935243 20.310268 BFGS: 262 08:58:32 -2511.885611 20.911226 BFGS: 263 08:58:38 -2513.826431 21.483091 BFGS: 264 08:58:39 -2515.763400 22.070454 BFGS: 265 08:58:40 -2517.693675 22.629391 BFGS: 266 08:58:41 -2519.622763 23.199619 BFGS: 267 08:58:45 -2521.548718 23.747897 BFGS: 268 08:59:03 -2523.475880 24.300912 BFGS: 269 08:59:12 -2525.403448 24.837475 BFGS: 270 08:59:13 -2527.334057 25.377363 BFGS: 271 08:59:14 -2529.265497 25.902917 BFGS: 272 08:59:15 -2531.200503 26.428971 BFGS: 273 08:59:16 -2533.137517 26.942668 BFGS: 274 08:59:17 -2535.076923 27.453744 BFGS: 275 08:59:17 -2537.017072 28.053181 BFGS: 276 08:59:18 -2538.957181 28.928404 BFGS: 277 08:59:19 -2540.894499 29.804701 BFGS: 278 08:59:21 -2542.831100 30.689922 BFGS: 279 08:59:22 -2544.765039 31.577497 BFGS: 280 08:59:23 -2546.697291 32.472943 BFGS: 281 08:59:26 -2548.625119 33.376090 BFGS: 282 08:59:27 -2550.550255 34.280779 BFGS: 283 08:59:28 -2552.469699 35.190182 BFGS: 284 08:59:29 -2554.383895 36.103876 BFGS: 285 08:59:30 -2556.290927 37.023286 BFGS: 286 08:59:31 -2558.190653 37.945858 BFGS: 287 08:59:32 -2560.081162 38.874460 BFGS: 288 08:59:33 -2561.962017 39.804515 BFGS: 289 08:59:34 -2563.831699 40.741775 BFGS: 290 08:59:35 -2565.688706 41.678349 BFGS: 291 08:59:35 -2567.531167 42.622045 BFGS: 292 08:59:36 -2569.357801 43.560081 BFGS: 293 08:59:40 -2571.167219 44.497275 BFGS: 294 08:59:43 -2572.955583 45.436352 BFGS: 295 08:59:46 -2574.724899 46.389910 BFGS: 296 08:59:49 -2576.470282 47.319112 BFGS: 297 08:59:51 -2578.192089 48.272778 BFGS: 298 08:59:58 -2579.887901 49.192374 BFGS: 299 09:00:08 -2581.555348 50.150588 BFGS: 300 09:00:08 -2583.192654 51.048344 BFGS: 301 09:00:29 -2584.800327 52.006580 BFGS: 302 09:00:32 -2586.374752 52.872791 BFGS: 303 09:00:34 -2587.918934 53.841699 BFGS: 304 09:00:38 -2589.428603 54.667110 BFGS: 305 09:00:41 -2590.907833 55.643273 BFGS: 306 09:00:47 -2592.353053 56.431945 BFGS: 307 09:00:50 -2593.769821 57.400717 BFGS: 308 09:00:53 -2595.155755 58.176160 BFGS: 309 09:00:59 -2596.517722 59.111763 BFGS: 310 09:01:00 -2597.855351 59.901090 BFGS: 311 09:01:09 -2599.175374 60.802283 BFGS: 312 09:01:11 -2600.480529 61.607977 BFGS: 313 09:01:15 -2601.778785 62.477874 BFGS: 314 09:01:19 -2603.076452 63.298375 BFGS: 315 09:01:21 -2604.380968 64.146430 BFGS: 316 09:01:21 -2605.693606 64.949083 BFGS: 317 09:01:43 -2607.057620 65.875467 BFGS: 318 09:01:47 -2608.524258 66.765411 BFGS: 319 09:01:54 -2610.199884 67.787828 BFGS: 320 09:01:56 -2612.225246 68.676403 BFGS: 321 09:01:58 -2614.721767 69.477486 BFGS: 322 09:02:02 -2617.736631 69.969066 BFGS: 323 09:02:09 -2621.472543 70.333641 BFGS: 324 09:02:15 -2626.001369 70.121182 BFGS: 325 09:02:18 -2627.999739 69.544172 BFGS: 326 09:02:21 -2629.233312 69.262125 BFGS: 327 09:02:25 -2630.364985 69.388055 BFGS: 328 09:02:34 -2631.450684 69.511729 BFGS: 329 09:02:36 -2632.531385 69.767508 BFGS: 330 09:02:37 -2633.593846 69.925801 BFGS: 331 09:02:39 -2634.665061 70.179815 BFGS: 332 09:02:42 -2635.723008 70.320736 BFGS: 333 09:02:45 -2636.794043 70.543591 BFGS: 334 09:02:48 -2637.855655 70.655065 BFGS: 335 09:02:48 -2638.929823 70.824934 BFGS: 336 09:02:52 -2640.002339 70.950275 BFGS: 337 09:02:55 -2641.083728 71.061109 BFGS: 338 09:02:57 -2642.171809 71.180088 BFGS: 339 09:02:58 -2643.265525 71.249565 BFGS: 340 09:03:00 -2644.372428 71.355876 BFGS: 341 09:03:16 -2645.483138 71.396211 BFGS: 342 09:03:25 -2646.611365 71.484545 BFGS: 343 09:03:31 -2647.742857 71.504770 BFGS: 344 09:03:38 -2648.894256 71.572675 BFGS: 345 09:03:40 -2650.049173 71.578305 BFGS: 346 09:03:41 -2651.224902 71.626072 BFGS: 347 09:03:43 -2652.404833 71.619806 BFGS: 348 09:03:46 -2653.605026 71.654033 BFGS: 349 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9.458964 BFGS: 1942 10:10:11 -3496.264915 9.508359 BFGS: 1943 10:10:13 -3496.762655 9.544584 BFGS: 1944 10:10:15 -3497.265279 9.584526 BFGS: 1945 10:10:17 -3497.769353 9.616024 BFGS: 1946 10:10:19 -3498.276207 9.649928 BFGS: 1947 10:10:21 -3498.782739 9.674828 BFGS: 1948 10:10:26 -3499.292717 9.700470 BFGS: 1949 10:10:31 -3499.803324 9.722985 BFGS: 1950 10:10:42 -3500.315539 9.744335 BFGS: 1951 10:10:45 -3500.828530 9.763393 BFGS: 1952 10:10:48 -3501.342611 9.780976 BFGS: 1953 10:10:49 -3501.857377 9.796613 BFGS: 1954 10:11:28 -3502.372972 9.816138 BFGS: 1955 10:11:34 -3502.889376 9.834654 BFGS: 1956 10:11:36 -3503.406979 9.846746 BFGS: 1957 10:11:38 -3503.924734 9.856008 BFGS: 1958 10:11:40 -3504.442942 9.863984 BFGS: 1959 10:11:47 -3504.961187 9.870164 BFGS: 1960 10:11:48 -3505.479650 9.874905 BFGS: 1961 10:11:49 -3506.000896 9.880329 BFGS: 1962 10:11:50 -3506.518845 9.881641 BFGS: 1963 10:11:52 -3507.037182 9.882417 BFGS: 1964 10:11:54 -3507.554692 9.881233 BFGS: 1965 10:11:55 -3508.072182 9.880967 BFGS: 1966 10:11:57 -3508.588162 9.883653 BFGS: 1967 10:12:09 -3509.103623 9.879671 BFGS: 1968 10:12:19 -3509.620186 9.884077 BFGS: 1969 10:12:20 -3510.132144 9.871688 BFGS: 1970 10:12:22 -3510.648587 9.865351 BFGS: 1971 10:12:24 -3511.162050 9.854446 BFGS: 1972 10:12:26 -3511.676269 9.844772 BFGS: 1973 10:12:28 -3512.188762 9.832519 BFGS: 1974 10:12:31 -3512.701009 9.820188 BFGS: 1975 10:12:39 -3513.211963 9.806124 BFGS: 1976 10:12:45 -3513.722245 9.791474 BFGS: 1977 10:12:46 -3514.231355 9.775464 BFGS: 1978 10:13:01 -3514.739562 9.758653 BFGS: 1979 10:13:03 -3515.246601 9.740661 BFGS: 1980 10:13:07 -3515.752586 9.721776 BFGS: 1981 10:13:10 -3516.257407 9.701800 BFGS: 1982 10:13:14 -3516.762616 9.682413 BFGS: 1983 10:13:16 -3517.264584 9.659682 BFGS: 1984 10:13:17 -3517.765937 9.637154 BFGS: 1985 10:13:19 -3518.265501 9.613002 BFGS: 1986 10:13:20 -3518.763944 9.588311 BFGS: 1987 10:13:24 -3519.260779 9.562375 BFGS: 1988 10:13:26 -3519.756265 9.535681 BFGS: 1989 10:13:31 -3520.250194 9.510710 BFGS: 1990 10:13:37 -3520.742231 9.483234 BFGS: 1991 10:13:39 -3521.235803 9.455736 BFGS: 1992 10:13:41 -3521.724756 9.424462 BFGS: 1993 10:13:43 -3522.213035 9.393543 BFGS: 1994 10:13:45 -3522.700355 9.362516 BFGS: 1995 10:13:48 -3523.184355 9.328426 BFGS: 1996 10:13:50 -3523.667105 9.294544 BFGS: 1997 10:13:52 -3524.147509 9.258886 BFGS: 1998 10:13:52 -3524.626367 9.226892 BFGS: 1999 10:13:55 -3525.101391 9.187519 BFGS: 2000 10:13:59 -3525.576721 9.150521 BFGS: 2001 10:14:00 -3526.049069 9.110595 BFGS: 2002 10:14:01 -3526.520152 9.071312 BFGS: 2003 10:14:02 -3526.988518 9.029830 BFGS: 2004 10:14:04 -3527.455212 8.988453 BFGS: 2005 10:14:19 -3527.919299 8.945258 BFGS: 2006 10:14:21 -3528.381681 8.901882 BFGS: 2007 10:14:23 -3528.846188 8.861752 BFGS: 2008 10:14:24 -3529.302720 8.814157 BFGS: 2009 10:14:26 -3529.758982 8.769236 BFGS: 2010 10:14:32 -3530.211016 8.720357 BFGS: 2011 10:14:44 -3530.661942 8.678548 BFGS: 2012 10:14:45 -3531.109046 8.632259 BFGS: 2013 10:14:48 -3531.553273 8.579719 BFGS: 2014 10:14:49 -3531.996487 8.535148 BFGS: 2015 10:14:51 -3532.435310 8.479798 BFGS: 2016 10:14:54 -3532.873723 8.428766 BFGS: 2017 10:15:00 -3533.308086 8.372032 BFGS: 2018 10:15:06 -3533.740862 8.319128 BFGS: 2019 10:15:18 -3534.169782 8.260592 BFGS: 2020 10:15:30 -3534.596772 8.205879 BFGS: 2021 10:15:34 -3535.020014 8.145495 BFGS: 2022 10:15:48 -3535.441033 8.088832 BFGS: 2023 10:15:49 -3535.858418 8.026718 BFGS: 2024 10:15:51 -3536.273267 7.967891 BFGS: 2025 10:15:53 -3536.684614 7.904199 BFGS: 2026 10:15:57 -3537.093115 7.843060 BFGS: 2027 10:15:58 -3537.498219 7.777841 BFGS: 2028 10:15:59 -3537.900215 7.714376 BFGS: 2029 10:16:01 -3538.298929 7.652971 BFGS: 2030 10:16:03 -3538.693369 7.586403 BFGS: 2031 10:16:04 -3539.085814 7.518542 BFGS: 2032 10:16:06 -3539.474375 7.455271 BFGS: 2033 10:16:07 -3539.859706 7.385508 BFGS: 2034 10:16:08 -3540.243859 7.317225 BFGS: 2035 10:16:09 -3540.622526 7.245244 BFGS: 2036 10:16:12 -3540.997756 7.172851 BFGS: 2037 10:16:21 -3541.370791 7.101304 BFGS: 2038 10:16:22 -3541.738196 7.026288 BFGS: 2039 10:16:24 -3542.102517 6.951345 BFGS: 2040 10:16:25 -3542.462304 6.874266 BFGS: 2041 10:16:26 -3542.818911 6.797283 BFGS: 2042 10:16:28 -3543.170950 6.718249 BFGS: 2043 10:16:29 -3543.519851 6.642495 BFGS: 2044 10:16:31 -3543.864051 6.568184 BFGS: 2045 10:16:33 -3544.204885 6.487205 BFGS: 2046 10:16:34 -3544.541415 6.404781 BFGS: 2047 10:16:37 -3544.874298 6.321682 BFGS: 2048 10:16:42 -3545.202589 6.237460 BFGS: 2049 10:16:47 -3545.527110 6.155027 BFGS: 2050 10:16:49 -3545.847193 6.072693 BFGS: 2051 10:16:50 -3546.162629 5.983898 BFGS: 2052 10:16:51 -3546.474603 5.901952 BFGS: 2053 10:16:52 -3546.779849 5.807356 BFGS: 2054 10:16:53 -3547.083727 5.723830 BFGS: 2055 10:16:55 -3547.380742 5.630461 BFGS: 2056 10:16:57 -3547.675506 5.543736 BFGS: 2057 10:16:59 -3547.963779 5.446062 BFGS: 2058 10:17:01 -3548.249191 5.360605 BFGS: 2059 10:17:02 -3548.529037 5.269137 BFGS: 2060 10:17:04 -3548.804431 5.175848 BFGS: 2061 10:17:06 -3549.075333 5.082302 BFGS: 2062 10:17:07 -3549.341015 4.985134 BFGS: 2063 10:17:10 -3549.602492 4.886209 BFGS: 2064 10:17:27 -3549.858366 4.785858 BFGS: 2065 10:17:34 -3550.109996 4.690358 BFGS: 2066 10:17:38 -3550.355721 4.588109 BFGS: 2067 10:17:48 -3550.597454 4.486496 BFGS: 2068 10:17:51 -3550.832998 4.386434 BFGS: 2069 10:17:53 -3551.063713 4.282080 BFGS: 2070 10:17:56 -3551.288911 4.175018 BFGS: 2071 10:17:57 -3551.509746 4.069676 BFGS: 2072 10:17:58 -3551.724278 3.964784 BFGS: 2073 10:18:00 -3551.934385 3.862272 BFGS: 2074 10:18:02 -3552.137465 3.748739 BFGS: 2075 10:18:02 -3552.337016 3.640650 BFGS: 2076 10:18:04 -3552.530177 3.526899 BFGS: 2077 10:18:05 -3552.718171 3.416666 BFGS: 2078 10:18:08 -3552.899406 3.300316 BFGS: 2079 10:18:09 -3553.075570 3.187262 BFGS: 2080 10:18:11 -3553.245408 3.070272 BFGS: 2081 10:18:13 -3553.409559 2.954211 BFGS: 2082 10:18:15 -3553.567755 2.836623 BFGS: 2083 10:18:16 -3553.719747 2.738512 BFGS: 2084 10:18:19 -3553.866009 2.672730 BFGS: 2085 10:18:21 -3554.005919 2.602083 BFGS: 2086 10:18:22 -3554.139997 2.536250 BFGS: 2087 10:18:23 -3554.267366 2.464407 BFGS: 2088 10:18:25 -3554.389196 2.393738 BFGS: 2089 10:18:26 -3554.503929 2.319643 BFGS: 2090 10:18:27 -3554.612956 2.245609 BFGS: 2091 10:18:28 -3554.715041 2.169019 BFGS: 2092 10:18:30 -3554.810913 2.094334 BFGS: 2093 10:18:32 -3554.900167 2.015390 BFGS: 2094 10:18:33 -3554.982893 1.935106 BFGS: 2095 10:18:34 -3555.059502 1.852275 BFGS: 2096 10:18:36 -3555.129364 1.769069 BFGS: 2097 10:18:58 -3555.192815 1.682360 BFGS: 2098 10:19:02 -3555.249193 1.592934 BFGS: 2099 10:19:04 -3555.299595 1.505029 BFGS: 2100 10:19:08 -3555.342638 1.409809 BFGS: 2101 10:19:12 -3555.379650 1.307091 BFGS: 2102 10:19:16 -3555.409279 1.206957 BFGS: 2103 10:19:22 -3555.432354 1.099963 BFGS: 2104 10:19:42 -3555.448377 0.988016 BFGS: 2105 10:19:46 -3555.458486 0.852811 BFGS: 2106 10:19:51 -3555.464252 0.775104 BFGS: 2107 10:19:52 -3555.477363 0.656067 BFGS: 2108 10:19:59 -3555.506320 0.579298 BFGS: 2109 10:20:00 -3555.550561 0.482181 BFGS: 2110 10:20:01 -3555.577412 0.471075 BFGS: 2111 10:20:02 -3555.598282 0.426701 BFGS: 2112 10:20:04 -3555.614934 0.361203 BFGS: 2113 10:20:06 -3555.627095 0.273334 BFGS: 2114 10:20:09 -3555.634488 0.166808 BFGS: 2115 10:20:10 -3555.636169 0.120849 BFGS: 2116 10:20:11 -3555.637153 0.070279 BFGS: 2117 10:20:12 -3555.637695 0.045020 BFGS: 2118 10:20:13 -3555.637747 0.010273 BFGS: 2119 10:20:14 -3555.637751 0.003780 BFGS: 2120 10:20:16 -3555.637751 0.001989 BFGS: 2121 10:20:18 -3555.637752 0.000706 BFGS: 2122 10:20:18 -3555.637752 0.000145 BFGS: 2123 10:20:19 -3555.637752 0.000088 BFGS: 2124 10:20:20 -3555.637752 0.000049 BFGS: 2125 10:20:22 -3555.637752 0.000018 BFGS: 2126 10:20:43 -3555.637752 0.000006 BFGS: 2127 10:20:44 -3555.637752 0.000002 BFGS: 2128 10:20:46 -3555.637752 0.000000 BFGS: 2129 10:20:50 -3555.637752 0.000000 BFGS: 2130 10:20:51 -3555.637752 0.000000 BFGS: 2131 10:20:52 -3555.637752 0.000000 BFGS: 2132 10:20:53 -3555.637752 0.000000 BFGS: 2133 10:20:54 -3555.637752 0.000000 BFGS: 2134 10:20:55 -3555.637752 0.000000 BFGS: 2135 10:20:57 -3555.637752 0.000000 BFGS: 2136 10:20:59 -3555.637752 0.000000 BFGS: 2137 10:21:00 -3555.637752 0.000000 BFGS: 2138 10:21:01 -3555.637752 0.000000 Minimization converged after 2138 steps. Maximum force component: 1.2646617143698831e-08 eV/Angstrom Maximum stress component: 1.8398636045824818e-10 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.91115390e-01 1.08953976e-01] [0.00000000e+00 4.08884610e-01 1.08953976e-01] [3.15442606e-31 5.91115390e-01 8.91046024e-01] [1.88783452e-31 4.08884610e-01 8.91046024e-01] [5.00000000e-01 9.11153900e-02 6.08953976e-01] [5.00000000e-01 9.08884610e-01 6.08953976e-01] [5.00000000e-01 9.11153900e-02 3.91046024e-01] [5.00000000e-01 9.08884610e-01 3.91046024e-01] [9.24917314e-01 9.10907034e-01 1.94349764e-16] [7.50826863e-02 8.90929658e-02 1.94349764e-16] [7.50826863e-02 9.10907034e-01 1.94349764e-16] [9.24917314e-01 8.90929658e-02 1.94349764e-16] [4.24917314e-01 4.10907034e-01 5.00000000e-01] [5.75082686e-01 5.89092966e-01 5.00000000e-01] [5.75082686e-01 4.10907034e-01 5.00000000e-01] [4.24917314e-01 5.89092966e-01 5.00000000e-01] [9.24991908e-01 0.00000000e+00 3.95564224e-01] [7.50080915e-02 0.00000000e+00 3.95564224e-01] [7.50080915e-02 0.00000000e+00 6.04435776e-01] [9.24991908e-01 0.00000000e+00 6.04435776e-01] [4.24991908e-01 5.00000000e-01 8.95564224e-01] [5.75008092e-01 5.00000000e-01 8.95564224e-01] [5.75008092e-01 5.00000000e-01 1.04435776e-01] [4.24991908e-01 5.00000000e-01 1.04435776e-01] [2.91490765e-01 4.13176768e-01 6.10893102e-01] [7.08509235e-01 5.86823232e-01 6.10893102e-01] [7.08509235e-01 4.13176768e-01 3.89106898e-01] [2.91490765e-01 5.86823232e-01 3.89106898e-01] [7.91490765e-01 9.13176768e-01 1.10893102e-01] [2.08509235e-01 8.68232320e-02 1.10893102e-01] [2.08509235e-01 9.13176768e-01 8.89106898e-01] [7.91490765e-01 8.68232320e-02 8.89106898e-01] [7.08509235e-01 5.86823232e-01 3.89106898e-01] [2.91490765e-01 4.13176768e-01 3.89106898e-01] [2.91490765e-01 5.86823232e-01 6.10893102e-01] [7.08509235e-01 4.13176768e-01 6.10893102e-01] [2.08509235e-01 8.68232320e-02 8.89106898e-01] [7.91490765e-01 9.13176768e-01 8.89106898e-01] [7.91490765e-01 8.68232320e-02 1.10893102e-01] [2.08509235e-01 9.13176768e-01 1.10893102e-01] [2.98707960e-01 4.11341367e-01 8.34688880e-01] [7.01292040e-01 5.88658633e-01 8.34688880e-01] [7.01292040e-01 4.11341367e-01 1.65311120e-01] [2.98707960e-01 5.88658633e-01 1.65311120e-01] [7.98707960e-01 9.11341367e-01 3.34688880e-01] [2.01292040e-01 8.86586328e-02 3.34688880e-01] [2.01292040e-01 9.11341367e-01 6.65311120e-01] [7.98707960e-01 8.86586328e-02 6.65311120e-01] [7.01292040e-01 5.88658633e-01 1.65311120e-01] [2.98707960e-01 4.11341367e-01 1.65311120e-01] [2.98707960e-01 5.88658633e-01 8.34688880e-01] [7.01292040e-01 4.11341367e-01 8.34688880e-01] [2.01292040e-01 8.86586328e-02 6.65311120e-01] [7.98707960e-01 9.11341367e-01 6.65311120e-01] [7.98707960e-01 8.86586328e-02 3.34688880e-01] [2.01292040e-01 9.11341367e-01 3.34688880e-01] [2.67939584e-01 2.41417141e-01 6.13382419e-01] [7.32060416e-01 7.58582859e-01 6.13382419e-01] [7.32060416e-01 2.41417141e-01 3.86617581e-01] [2.67939584e-01 7.58582859e-01 3.86617581e-01] [7.67939584e-01 7.41417141e-01 1.13382419e-01] [2.32060416e-01 2.58582859e-01 1.13382419e-01] [2.32060416e-01 7.41417141e-01 8.86617581e-01] [7.67939584e-01 2.58582859e-01 8.86617581e-01] [7.32060416e-01 7.58582859e-01 3.86617581e-01] [2.67939584e-01 2.41417141e-01 3.86617581e-01] [2.67939584e-01 7.58582859e-01 6.13382419e-01] [7.32060416e-01 2.41417141e-01 6.13382419e-01] [2.32060416e-01 2.58582859e-01 8.86617581e-01] [7.67939584e-01 7.41417141e-01 8.86617581e-01] [7.67939584e-01 2.58582859e-01 1.13382419e-01] [2.32060416e-01 7.41417141e-01 1.13382419e-01] [4.25744358e-01 4.08469203e-01 7.13728618e-01] [5.74255642e-01 5.91530797e-01 7.13728618e-01] [5.74255642e-01 4.08469203e-01 2.86271382e-01] [4.25744358e-01 5.91530797e-01 2.86271382e-01] [9.25744358e-01 9.08469203e-01 2.13728618e-01] [7.42556420e-02 9.15307968e-02 2.13728618e-01] [7.42556420e-02 9.08469203e-01 7.86271382e-01] [9.25744358e-01 9.15307968e-02 7.86271382e-01] [5.74255642e-01 5.91530797e-01 2.86271382e-01] [4.25744358e-01 4.08469203e-01 2.86271382e-01] [4.25744358e-01 5.91530797e-01 7.13728618e-01] [5.74255642e-01 4.08469203e-01 7.13728618e-01] [7.42556420e-02 9.15307968e-02 7.86271382e-01] [9.25744358e-01 9.08469203e-01 7.86271382e-01] [9.25744358e-01 9.15307968e-02 2.13728618e-01] [7.42556420e-02 9.08469203e-01 2.13728618e-01] [4.22387453e-01 2.50891008e-01 6.09141054e-01] [5.77612547e-01 7.49108992e-01 6.09141054e-01] [5.77612547e-01 2.50891008e-01 3.90858946e-01] [4.22387453e-01 7.49108992e-01 3.90858946e-01] [9.22387453e-01 7.50891008e-01 1.09141054e-01] [7.76125472e-02 2.49108992e-01 1.09141054e-01] [7.76125472e-02 7.50891008e-01 8.90858946e-01] [9.22387453e-01 2.49108992e-01 8.90858946e-01] [5.77612547e-01 7.49108992e-01 3.90858946e-01] [4.22387453e-01 2.50891008e-01 3.90858946e-01] [4.22387453e-01 7.49108992e-01 6.09141054e-01] [5.77612547e-01 2.50891008e-01 6.09141054e-01] [7.76125472e-02 2.49108992e-01 8.90858946e-01] [9.22387453e-01 7.50891008e-01 8.90858946e-01] [9.22387453e-01 2.49108992e-01 1.09141054e-01] [7.76125472e-02 7.50891008e-01 1.09141054e-01] [3.48769061e-01 8.90601321e-02 6.09382258e-01] [6.51230939e-01 9.10939868e-01 6.09382258e-01] [6.51230939e-01 8.90601321e-02 3.90617742e-01] [3.48769061e-01 9.10939868e-01 3.90617742e-01] [8.48769061e-01 5.89060132e-01 1.09382258e-01] [1.51230939e-01 4.10939868e-01 1.09382258e-01] [1.51230939e-01 5.89060132e-01 8.90617742e-01] [8.48769061e-01 4.10939868e-01 8.90617742e-01] [6.51230939e-01 9.10939868e-01 3.90617742e-01] [3.48769061e-01 8.90601321e-02 3.90617742e-01] [3.48769061e-01 9.10939868e-01 6.09382258e-01] [6.51230939e-01 8.90601321e-02 6.09382258e-01] [1.51230939e-01 4.10939868e-01 8.90617742e-01] [8.48769061e-01 5.89060132e-01 8.90617742e-01] [8.48769061e-01 4.10939868e-01 1.09382258e-01] [1.51230939e-01 5.89060132e-01 1.09382258e-01]] cellpar = Cell([[9.667521006458538, 0.0, 0.0], [0.0, 8.252266418408082, -3.334740752640036e-32], [0.0, 1.6907937866321657e-31, 6.701292906683778]]) forces = [[ 0.00000000e+00 9.31411687e-10 7.79560813e-09] [ 0.00000000e+00 -9.31411687e-10 7.79560813e-09] [ 0.00000000e+00 9.31411687e-10 -7.79560813e-09] [ 0.00000000e+00 -9.31411687e-10 -7.79560813e-09] [ 0.00000000e+00 9.31411687e-10 7.79560813e-09] [ 0.00000000e+00 -9.31411687e-10 7.79560813e-09] [ 0.00000000e+00 9.31411687e-10 -7.79560813e-09] [ 0.00000000e+00 -9.31411687e-10 -7.79560813e-09] [-1.01511463e-09 -8.07161401e-09 5.28638799e-30] [ 1.01511463e-09 8.07161401e-09 -3.26173912e-41] [ 1.01511463e-09 -8.07161401e-09 3.26173912e-41] [-1.01511463e-09 8.07161401e-09 -3.26173912e-41] [-1.01511463e-09 -8.07161401e-09 3.26173912e-41] [ 1.01511463e-09 8.07161401e-09 -3.26173912e-41] [ 1.01511463e-09 -8.07161401e-09 3.26173912e-41] [-1.01511463e-09 8.07161401e-09 -3.26173912e-41] [ 3.51481326e-09 8.07929498e-41 3.20214816e-09] [-3.51481326e-09 8.07929498e-41 3.20214816e-09] [-3.51481326e-09 -8.07929498e-41 -3.20214816e-09] [ 3.51481326e-09 -8.07929498e-41 -3.20214816e-09] [ 3.51481326e-09 8.07929498e-41 3.20214816e-09] [-3.51481326e-09 8.07929498e-41 3.20214816e-09] [-3.51481326e-09 -8.07929498e-41 -3.20214816e-09] [ 3.51481326e-09 -8.07929498e-41 -3.20214816e-09] [ 9.38378606e-11 -1.41617629e-09 5.58294111e-09] [-9.38378606e-11 1.41617629e-09 5.58294111e-09] [-9.38378606e-11 -1.41617629e-09 -5.58294111e-09] [ 9.38378606e-11 1.41617629e-09 -5.58294111e-09] [ 9.38378606e-11 -1.41617629e-09 5.58294111e-09] [-9.38378606e-11 1.41617629e-09 5.58294111e-09] [-9.38378606e-11 -1.41617629e-09 -5.58294111e-09] [ 9.38378606e-11 1.41617629e-09 -5.58294111e-09] [-9.38378606e-11 1.41617629e-09 -5.58294111e-09] [ 9.38378606e-11 -1.41617629e-09 -5.58294111e-09] [ 9.38378606e-11 1.41617629e-09 5.58294111e-09] [-9.38378606e-11 -1.41617629e-09 5.58294111e-09] [-9.38378606e-11 1.41617629e-09 -5.58294111e-09] [ 9.38378606e-11 -1.41617629e-09 -5.58294111e-09] [ 9.38378606e-11 1.41617629e-09 5.58294111e-09] [-9.38378606e-11 -1.41617629e-09 5.58294111e-09] [ 1.50750605e-09 -1.78977560e-09 -9.29874169e-09] [-1.50750605e-09 1.78977560e-09 -9.29874169e-09] [-1.50750605e-09 -1.78977560e-09 9.29874169e-09] [ 1.50750605e-09 1.78977560e-09 9.29874169e-09] [ 1.50750605e-09 -1.78977560e-09 -9.29874169e-09] [-1.50750605e-09 1.78977560e-09 -9.29874169e-09] [-1.50750605e-09 -1.78977560e-09 9.29874169e-09] [ 1.50750605e-09 1.78977560e-09 9.29874169e-09] [-1.50750605e-09 1.78977560e-09 9.29874169e-09] [ 1.50750605e-09 -1.78977560e-09 9.29874169e-09] [ 1.50750605e-09 1.78977560e-09 -9.29874169e-09] [-1.50750605e-09 -1.78977560e-09 -9.29874169e-09] [-1.50750605e-09 1.78977560e-09 9.29874169e-09] [ 1.50750605e-09 -1.78977560e-09 9.29874169e-09] [ 1.50750605e-09 1.78977560e-09 -9.29874169e-09] [-1.50750605e-09 -1.78977560e-09 -9.29874169e-09] [ 8.74033853e-10 1.33552305e-09 7.86862740e-09] [-8.74033853e-10 -1.33552305e-09 7.86862740e-09] [-8.74033853e-10 1.33552305e-09 -7.86862740e-09] [ 8.74033853e-10 -1.33552305e-09 -7.86862740e-09] [ 8.74033853e-10 1.33552305e-09 7.86862740e-09] [-8.74033853e-10 -1.33552305e-09 7.86862740e-09] [-8.74033853e-10 1.33552305e-09 -7.86862740e-09] [ 8.74033853e-10 -1.33552305e-09 -7.86862740e-09] [-8.74033853e-10 -1.33552305e-09 -7.86862740e-09] [ 8.74033853e-10 1.33552305e-09 -7.86862740e-09] [ 8.74033853e-10 -1.33552305e-09 7.86862740e-09] [-8.74033853e-10 1.33552305e-09 7.86862740e-09] [-8.74033853e-10 -1.33552305e-09 -7.86862740e-09] [ 8.74033853e-10 1.33552305e-09 -7.86862740e-09] [ 8.74033853e-10 -1.33552305e-09 7.86862740e-09] [-8.74033853e-10 1.33552305e-09 7.86862740e-09] [ 6.31231648e-09 -4.65170085e-09 1.95329441e-09] [-6.31231648e-09 4.65170085e-09 1.95329441e-09] [-6.31231648e-09 -4.65170085e-09 -1.95329441e-09] [ 6.31231648e-09 4.65170085e-09 -1.95329441e-09] [ 6.31231648e-09 -4.65170085e-09 1.95329441e-09] [-6.31231648e-09 4.65170085e-09 1.95329441e-09] [-6.31231648e-09 -4.65170085e-09 -1.95329441e-09] [ 6.31231648e-09 4.65170085e-09 -1.95329441e-09] [-6.31231648e-09 4.65170085e-09 -1.95329441e-09] [ 6.31231648e-09 -4.65170085e-09 -1.95329441e-09] [ 6.31231648e-09 4.65170085e-09 1.95329441e-09] [-6.31231648e-09 -4.65170085e-09 1.95329441e-09] [-6.31231648e-09 4.65170085e-09 -1.95329441e-09] [ 6.31231648e-09 -4.65170085e-09 -1.95329441e-09] [ 6.31231648e-09 4.65170085e-09 1.95329441e-09] [-6.31231648e-09 -4.65170085e-09 1.95329441e-09] [ 6.27853616e-10 -2.59058833e-09 4.64631485e-09] [-6.27853616e-10 2.59058833e-09 4.64631485e-09] [-6.27853616e-10 -2.59058833e-09 -4.64631485e-09] [ 6.27853616e-10 2.59058833e-09 -4.64631485e-09] [ 6.27853616e-10 -2.59058833e-09 4.64631485e-09] [-6.27853616e-10 2.59058833e-09 4.64631485e-09] [-6.27853616e-10 -2.59058833e-09 -4.64631485e-09] [ 6.27853616e-10 2.59058833e-09 -4.64631485e-09] [-6.27853616e-10 2.59058833e-09 -4.64631485e-09] [ 6.27853616e-10 -2.59058833e-09 -4.64631485e-09] [ 6.27853616e-10 2.59058833e-09 4.64631485e-09] [-6.27853616e-10 -2.59058833e-09 4.64631485e-09] [-6.27853616e-10 2.59058833e-09 -4.64631485e-09] [ 6.27853616e-10 -2.59058833e-09 -4.64631485e-09] [ 6.27853616e-10 2.59058833e-09 4.64631485e-09] [-6.27853616e-10 -2.59058833e-09 4.64631485e-09] [ 2.50346457e-09 1.51183632e-11 -1.26466171e-08] [-2.50346457e-09 -1.51183632e-11 -1.26466171e-08] [-2.50346457e-09 1.51183632e-11 1.26466171e-08] [ 2.50346457e-09 -1.51183632e-11 1.26466171e-08] [ 2.50346457e-09 1.51183632e-11 -1.26466171e-08] [-2.50346457e-09 -1.51183632e-11 -1.26466171e-08] [-2.50346457e-09 1.51183632e-11 1.26466171e-08] [ 2.50346457e-09 -1.51183632e-11 1.26466171e-08] [-2.50346457e-09 -1.51183632e-11 1.26466171e-08] [ 2.50346457e-09 1.51183632e-11 1.26466171e-08] [ 2.50346457e-09 -1.51183632e-11 -1.26466171e-08] [-2.50346457e-09 1.51183632e-11 -1.26466171e-08] [-2.50346457e-09 -1.51183632e-11 1.26466171e-08] [ 2.50346457e-09 1.51183632e-11 1.26466171e-08] [ 2.50346457e-09 -1.51183632e-11 -1.26466171e-08] [-2.50346457e-09 1.51183632e-11 -1.26466171e-08]] stress = [-1.01002206e-10 -1.83986360e-10 1.75192089e-10 7.55699099e-42 0.00000000e+00 0.00000000e+00] energy per atom = -29.630314597563995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0