element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 02:27:01 -1329.190506 7.5072 BFGS: 1 02:27:02 -1347.130966 8.0537 BFGS: 2 02:27:02 -1354.736796 6.3422 BFGS: 3 02:27:03 -1354.614827 6.7682 BFGS: 4 02:27:03 -1358.608819 4.6193 BFGS: 5 02:27:04 -1353.617347 8.1356 BFGS: 6 02:27:05 -1360.218716 2.1650 BFGS: 7 02:27:05 -1360.662464 1.8815 BFGS: 8 02:27:06 -1361.295954 1.6149 BFGS: 9 02:27:06 -1360.598612 1.5667 BFGS: 10 02:27:08 -1361.098215 0.9117 BFGS: 11 02:27:10 -1361.145434 0.7549 BFGS: 12 02:27:11 -1361.273404 0.3651 BFGS: 13 02:27:11 -1361.322151 1.6995 BFGS: 14 02:27:13 -1361.458101 0.8270 BFGS: 15 02:27:15 -1361.211781 0.5271 BFGS: 16 02:27:17 -1361.285453 0.3631 BFGS: 17 02:27:17 -1361.313995 0.4412 BFGS: 18 02:27:19 -1361.388413 1.5792 BFGS: 19 02:27:21 -1361.354069 0.3745 BFGS: 20 02:27:22 -1361.535441 0.8551 BFGS: 21 02:27:23 -1361.555174 0.7757 BFGS: 22 02:27:25 -1361.391269 0.4406 BFGS: 23 02:27:26 -1361.402258 0.3483 BFGS: 24 02:27:27 -1361.409416 0.3503 BFGS: 25 02:27:29 -1361.587715 0.7098 BFGS: 26 02:27:30 -1361.414964 0.3246 BFGS: 27 02:27:32 -1361.417067 0.3144 BFGS: 28 02:27:33 -1361.570310 1.1226 BFGS: 29 02:27:34 -1361.589889 0.7390 BFGS: 30 02:27:36 -1361.399165 0.3332 BFGS: 31 02:27:38 -1361.410917 0.3147 BFGS: 32 02:27:39 -1361.535547 1.2896 BFGS: 33 02:27:41 -1361.596967 0.6287 BFGS: 34 02:27:43 -1361.397484 0.3317 BFGS: 35 02:27:45 -1361.409610 0.3148 BFGS: 36 02:27:47 -1361.546362 1.2337 BFGS: 37 02:27:49 -1361.420496 0.3094 BFGS: 38 02:27:51 -1361.591007 0.7530 BFGS: 39 02:27:53 -1361.598738 0.6263 BFGS: 40 02:27:55 -1361.405503 0.3346 BFGS: 41 02:27:56 -1361.413527 0.3150 BFGS: 42 02:27:58 -1361.525739 1.2994 BFGS: 43 02:27:58 -1361.600786 0.5832 BFGS: 44 02:27:59 -1361.398007 0.3533 BFGS: 45 02:28:00 -1361.411011 0.3188 BFGS: 46 02:28:01 -1361.545663 1.2020 BFGS: 47 02:28:03 -1361.422293 0.3155 BFGS: 48 02:28:05 -1361.595610 0.7394 BFGS: 49 02:28:06 -1361.425291 0.3102 BFGS: 50 02:28:06 -1361.602086 0.6377 BFGS: 51 02:28:08 -1361.603732 0.5741 BFGS: 52 02:28:09 -1361.423378 0.3451 BFGS: 53 02:28:11 -1361.425642 0.3242 BFGS: 54 02:28:13 -1361.607300 0.6307 BFGS: 55 02:28:14 -1361.430913 0.3147 BFGS: 56 02:28:16 -1361.433688 0.3179 BFGS: 57 02:28:19 -1361.442573 0.3222 BFGS: 58 02:28:21 -1361.628206 0.5851 BFGS: 59 02:28:23 -1361.635380 0.6141 BFGS: 60 02:28:25 -1361.642546 0.6302 BFGS: 61 02:28:27 -1361.649685 0.6412 BFGS: 62 02:28:29 -1361.656786 0.6493 BFGS: 63 02:28:31 -1361.663846 0.6554 BFGS: 64 02:28:32 -1361.670860 0.6600 BFGS: 65 02:28:33 -1361.677828 0.6635 BFGS: 66 02:28:35 -1361.684745 0.6660 BFGS: 67 02:28:36 -1361.691612 0.6676 BFGS: 68 02:28:38 -1361.698424 0.6684 BFGS: 69 02:28:40 -1361.705182 0.6684 BFGS: 70 02:28:41 -1361.711882 0.6678 BFGS: 71 02:28:42 -1361.718524 0.6663 BFGS: 72 02:28:44 -1361.725105 0.6642 BFGS: 73 02:28:45 -1361.731624 0.6612 BFGS: 74 02:28:47 -1361.738077 0.6573 BFGS: 75 02:28:48 -1361.744463 0.6525 BFGS: 76 02:28:50 -1361.750778 0.6464 BFGS: 77 02:28:51 -1361.757020 0.6390 BFGS: 78 02:28:53 -1361.763184 0.6297 BFGS: 79 02:28:54 -1361.769265 0.6178 BFGS: 80 02:28:55 -1361.775257 0.6019 BFGS: 81 02:28:57 -1361.781148 0.5790 BFGS: 82 02:28:59 -1361.786924 0.5389 BFGS: 83 02:29:00 -1361.614249 0.2837 BFGS: 84 02:29:01 -1361.797966 0.5191 BFGS: 85 02:29:03 -1361.803343 0.5114 BFGS: 86 02:29:05 -1361.808634 0.4921 BFGS: 87 02:29:07 -1361.635425 0.2746 BFGS: 88 02:29:09 -1361.818949 0.4695 BFGS: 89 02:29:10 -1361.645488 0.2700 BFGS: 90 02:29:11 -1361.650395 0.2675 BFGS: 91 02:29:12 -1361.655209 0.2651 BFGS: 92 02:29:13 -1361.659931 0.2628 BFGS: 93 02:29:14 -1361.664560 0.2604 BFGS: 94 02:29:16 -1361.669097 0.2581 BFGS: 95 02:29:18 -1361.673541 0.2558 BFGS: 96 02:29:19 -1361.677892 0.2535 BFGS: 97 02:29:20 -1361.682155 0.2512 BFGS: 98 02:29:21 -1361.686325 0.2488 BFGS: 99 02:29:22 -1361.690402 0.2465 BFGS: 100 02:29:23 -1361.694385 0.2442 BFGS: 101 02:29:24 -1361.698275 0.2419 BFGS: 102 02:29:26 -1361.702071 0.2396 BFGS: 103 02:29:27 -1361.705774 0.2374 BFGS: 104 02:29:28 -1361.709382 0.2351 BFGS: 105 02:29:29 -1361.712898 0.2329 BFGS: 106 02:29:30 -1361.716320 0.2306 BFGS: 107 02:29:31 -1361.719648 0.2284 BFGS: 108 02:29:32 -1361.722884 0.2262 BFGS: 109 02:29:34 -1361.726027 0.2241 BFGS: 110 02:29:35 -1361.729078 0.2219 BFGS: 111 02:29:37 -1361.732037 0.2197 BFGS: 112 02:29:38 -1361.734905 0.2176 BFGS: 113 02:29:40 -1361.737682 0.2155 BFGS: 114 02:29:42 -1361.740369 0.2133 BFGS: 115 02:29:43 -1361.742966 0.2112 BFGS: 116 02:29:44 -1361.745475 0.2091 BFGS: 117 02:29:45 -1361.747895 0.2071 BFGS: 118 02:29:46 -1361.750228 0.2050 BFGS: 119 02:29:48 -1361.752476 0.2030 BFGS: 120 02:29:49 -1361.754638 0.2010 BFGS: 121 02:29:50 -1361.756716 0.1989 BFGS: 122 02:29:52 -1361.758713 0.1970 BFGS: 123 02:29:54 -1361.760628 0.1950 BFGS: 124 02:29:57 -1361.762464 0.1930 BFGS: 125 02:29:58 -1361.764223 0.1911 BFGS: 126 02:29:59 -1361.765906 0.1892 BFGS: 127 02:30:01 -1361.767517 0.1873 BFGS: 128 02:30:02 -1361.769056 0.1854 BFGS: 129 02:30:03 -1361.770527 0.1835 BFGS: 130 02:30:05 -1361.771933 0.1817 BFGS: 131 02:30:07 -1361.773278 0.1799 BFGS: 132 02:30:08 -1361.774563 0.1781 BFGS: 133 02:30:09 -1361.775795 0.1764 BFGS: 134 02:30:11 -1361.776976 0.1746 BFGS: 135 02:30:12 -1361.778112 0.1729 BFGS: 136 02:30:13 -1361.779207 0.1712 BFGS: 137 02:30:14 -1361.780268 0.1696 BFGS: 138 02:30:16 -1361.781300 0.1680 BFGS: 139 02:30:17 -1361.782311 0.1664 BFGS: 140 02:30:18 -1361.783305 0.1649 BFGS: 141 02:30:19 -1361.784292 0.1634 BFGS: 142 02:30:21 -1361.785278 0.1640 BFGS: 143 02:30:23 -1361.786272 0.1651 BFGS: 144 02:30:24 -1361.787280 0.1663 BFGS: 145 02:30:26 -1361.788310 0.1674 BFGS: 146 02:30:27 -1361.789370 0.1684 BFGS: 147 02:30:28 -1361.790466 0.1695 BFGS: 148 02:30:29 -1361.791605 0.1705 BFGS: 149 02:30:30 -1361.792793 0.1716 BFGS: 150 02:30:31 -1361.794035 0.1725 BFGS: 151 02:30:33 -1361.795335 0.1735 BFGS: 152 02:30:33 -1361.796698 0.1744 BFGS: 153 02:30:35 -1361.798126 0.1754 BFGS: 154 02:30:36 -1361.799623 0.1762 BFGS: 155 02:30:36 -1361.801191 0.1771 BFGS: 156 02:30:38 -1361.802831 0.1779 BFGS: 157 02:30:39 -1361.804544 0.1788 BFGS: 158 02:30:40 -1361.806332 0.1796 BFGS: 159 02:30:42 -1361.808194 0.1803 BFGS: 160 02:30:44 -1361.810130 0.1811 BFGS: 161 02:30:45 -1361.812142 0.1818 BFGS: 162 02:30:46 -1361.814227 0.1825 BFGS: 163 02:30:47 -1361.816386 0.1832 BFGS: 164 02:30:49 -1361.818618 0.1839 BFGS: 165 02:30:51 -1361.820922 0.1846 BFGS: 166 02:30:52 -1361.823297 0.1852 BFGS: 167 02:30:54 -1361.825742 0.1859 BFGS: 168 02:30:55 -1361.828257 0.1865 BFGS: 169 02:30:56 -1361.830839 0.1871 BFGS: 170 02:30:57 -1361.833489 0.1877 BFGS: 171 02:30:59 -1361.836204 0.1882 BFGS: 172 02:31:00 -1361.838984 0.1888 BFGS: 173 02:31:01 -1361.841828 0.1893 BFGS: 174 02:31:03 -1361.844734 0.1899 BFGS: 175 02:31:04 -1361.847702 0.1904 BFGS: 176 02:31:05 -1361.850730 0.1909 BFGS: 177 02:31:07 -1361.853817 0.1914 BFGS: 178 02:31:08 -1361.856962 0.1919 BFGS: 179 02:31:09 -1361.860164 0.1924 BFGS: 180 02:31:10 -1361.863422 0.1928 BFGS: 181 02:31:11 -1361.866735 0.1933 BFGS: 182 02:31:12 -1361.870103 0.1938 BFGS: 183 02:31:13 -1361.873523 0.1942 BFGS: 184 02:31:13 -1361.876996 0.1946 BFGS: 185 02:31:16 -1361.880520 0.1951 BFGS: 186 02:31:18 -1361.884094 0.1955 BFGS: 187 02:31:18 -1361.887718 0.1959 BFGS: 188 02:31:20 -1361.891391 0.1963 BFGS: 189 02:31:21 -1361.895112 0.1967 BFGS: 190 02:31:21 -1361.898881 0.1971 BFGS: 191 02:31:23 -1361.902695 0.1974 BFGS: 192 02:31:23 -1361.906556 0.1978 BFGS: 193 02:31:24 -1361.910461 0.1982 BFGS: 194 02:31:24 -1361.914411 0.1985 BFGS: 195 02:31:25 -1361.918405 0.1989 BFGS: 196 02:31:27 -1361.922441 0.1992 BFGS: 197 02:31:28 -1361.926520 0.1996 BFGS: 198 02:31:29 -1361.930640 0.1999 BFGS: 199 02:31:31 -1361.934802 0.2002 BFGS: 200 02:31:32 -1361.939004 0.2005 BFGS: 201 02:31:34 -1361.943246 0.2009 BFGS: 202 02:31:37 -1361.947527 0.2012 BFGS: 203 02:31:38 -1361.951847 0.2015 BFGS: 204 02:31:39 -1361.956205 0.2018 BFGS: 205 02:31:42 -1361.960601 0.2020 BFGS: 206 02:31:43 -1361.965034 0.2023 BFGS: 207 02:31:44 -1361.969503 0.2026 BFGS: 208 02:31:45 -1361.974008 0.2029 BFGS: 209 02:31:47 -1361.978549 0.2032 BFGS: 210 02:31:49 -1361.983124 0.2034 BFGS: 211 02:31:50 -1361.987734 0.2037 BFGS: 212 02:31:52 -1361.992378 0.2039 BFGS: 213 02:31:53 -1361.997055 0.2048 BFGS: 214 02:31:55 -1362.001765 0.2061 BFGS: 215 02:31:56 -1362.006507 0.2075 BFGS: 216 02:31:57 -1362.011281 0.2088 BFGS: 217 02:31:59 -1362.016086 0.2102 BFGS: 218 02:32:00 -1362.020923 0.2116 BFGS: 219 02:32:02 -1362.025789 0.2131 BFGS: 220 02:32:03 -1362.030686 0.2145 BFGS: 221 02:32:04 -1362.035611 0.2160 BFGS: 222 02:32:05 -1362.040566 0.2175 BFGS: 223 02:32:06 -1362.045548 0.2189 BFGS: 224 02:32:07 -1362.050559 0.2205 BFGS: 225 02:32:08 -1362.055597 0.2220 BFGS: 226 02:32:08 -1362.060661 0.2235 BFGS: 227 02:32:08 -1362.065752 0.2251 BFGS: 228 02:32:08 -1362.070868 0.2267 BFGS: 229 02:32:09 -1362.076010 0.2282 BFGS: 230 02:32:10 -1362.081176 0.2298 BFGS: 231 02:32:11 -1362.086367 0.2315 BFGS: 232 02:32:12 -1362.091581 0.2331 BFGS: 233 02:32:14 -1362.096818 0.2348 BFGS: 234 02:32:16 -1362.102077 0.2364 BFGS: 235 02:32:16 -1362.107359 0.2381 BFGS: 236 02:32:18 -1362.112661 0.2398 BFGS: 237 02:32:19 -1362.117985 0.2415 BFGS: 238 02:32:19 -1362.123329 0.2433 BFGS: 239 02:32:21 -1362.128692 0.2450 BFGS: 240 02:32:23 -1362.134075 0.2468 BFGS: 241 02:32:25 -1362.139475 0.2486 BFGS: 242 02:32:26 -1362.144894 0.2504 BFGS: 243 02:32:27 -1362.150330 0.2522 BFGS: 244 02:32:28 -1362.155783 0.2540 BFGS: 245 02:32:29 -1362.161251 0.2558 BFGS: 246 02:32:30 -1362.166735 0.2577 BFGS: 247 02:32:31 -1362.172234 0.2596 BFGS: 248 02:32:33 -1362.177747 0.2614 BFGS: 249 02:32:34 -1362.183273 0.2633 BFGS: 250 02:32:35 -1362.188811 0.2653 BFGS: 251 02:32:36 -1362.194362 0.2672 BFGS: 252 02:32:36 -1362.199924 0.2691 BFGS: 253 02:32:36 -1362.205497 0.2711 BFGS: 254 02:32:36 -1362.211079 0.2731 BFGS: 255 02:32:37 -1362.216671 0.2751 BFGS: 256 02:32:37 -1362.222271 0.2771 BFGS: 257 02:32:40 -1362.227879 0.2791 BFGS: 258 02:32:41 -1362.233494 0.2811 BFGS: 259 02:32:42 -1362.239115 0.2831 BFGS: 260 02:32:43 -1362.244742 0.2852 BFGS: 261 02:32:44 -1362.250373 0.2873 BFGS: 262 02:32:45 -1362.256008 0.2894 BFGS: 263 02:32:47 -1362.261645 0.2915 BFGS: 264 02:32:48 -1362.267285 0.2936 BFGS: 265 02:32:49 -1362.272927 0.2957 BFGS: 266 02:32:51 -1362.278569 0.2978 BFGS: 267 02:32:52 -1362.284210 0.3000 BFGS: 268 02:32:54 -1362.289850 0.3021 BFGS: 269 02:32:55 -1362.295488 0.3043 BFGS: 270 02:32:56 -1362.301125 0.3069 BFGS: 271 02:32:57 -1362.306766 0.3080 BFGS: 272 02:32:58 -1362.312414 0.3110 BFGS: 273 02:33:00 -1362.318046 0.3126 BFGS: 274 02:33:02 -1362.323676 0.3153 BFGS: 275 02:33:03 -1362.329292 0.3172 BFGS: 276 02:33:04 -1362.334901 0.3198 BFGS: 277 02:33:05 -1362.340497 0.3219 BFGS: 278 02:33:07 -1362.346083 0.3243 BFGS: 279 02:33:09 -1362.351655 0.3265 BFGS: 280 02:33:11 -1362.357214 0.3288 BFGS: 281 02:33:12 -1362.362757 0.3311 BFGS: 282 02:33:14 -1362.368285 0.3335 BFGS: 283 02:33:15 -1362.373797 0.3358 BFGS: 284 02:33:16 -1362.379290 0.3381 BFGS: 285 02:33:18 -1362.384765 0.3404 BFGS: 286 02:33:19 -1362.390220 0.3428 BFGS: 287 02:33:21 -1362.395654 0.3451 BFGS: 288 02:33:23 -1362.401067 0.3475 BFGS: 289 02:33:25 -1362.406456 0.3499 BFGS: 290 02:33:27 -1362.411821 0.3523 BFGS: 291 02:33:28 -1362.417160 0.3547 BFGS: 292 02:33:29 -1362.422474 0.3571 BFGS: 293 02:33:31 -1362.427759 0.3595 BFGS: 294 02:33:33 -1362.433016 0.3619 BFGS: 295 02:33:34 -1362.438242 0.3643 BFGS: 296 02:33:35 -1362.443438 0.3667 BFGS: 297 02:33:36 -1362.448601 0.3692 BFGS: 298 02:33:37 -1362.453730 0.3716 BFGS: 299 02:33:39 -1362.458824 0.3740 BFGS: 300 02:33:40 -1362.463882 0.3765 BFGS: 301 02:33:41 -1362.468903 0.3789 BFGS: 302 02:33:42 -1362.473892 0.3806 BFGS: 303 02:33:44 -1362.478871 0.3839 BFGS: 304 02:33:44 -1362.483800 0.3863 BFGS: 305 02:33:46 -1362.488685 0.3889 BFGS: 306 02:33:48 -1362.493523 0.3913 BFGS: 307 02:33:49 -1362.498314 0.3938 BFGS: 308 02:33:50 -1362.503058 0.3962 BFGS: 309 02:33:51 -1362.507753 0.3987 BFGS: 310 02:33:53 -1362.512398 0.4011 BFGS: 311 02:33:54 -1362.516991 0.4036 BFGS: 312 02:33:56 -1362.521531 0.4060 BFGS: 313 02:33:56 -1362.526016 0.4085 BFGS: 314 02:33:58 -1362.530446 0.4110 BFGS: 315 02:34:00 -1362.534818 0.4137 BFGS: 316 02:34:02 -1362.539131 0.4169 BFGS: 317 02:34:04 -1362.543384 0.4201 BFGS: 318 02:34:06 -1362.547574 0.4233 BFGS: 319 02:34:09 -1362.551702 0.4266 BFGS: 320 02:34:11 -1362.555764 0.4298 BFGS: 321 02:34:12 -1362.559759 0.4330 BFGS: 322 02:34:13 -1362.563687 0.4363 BFGS: 323 02:34:14 -1362.567545 0.4395 BFGS: 324 02:34:15 -1362.571331 0.4427 BFGS: 325 02:34:16 -1362.575044 0.4460 BFGS: 326 02:34:18 -1362.578682 0.4492 BFGS: 327 02:34:19 -1362.582245 0.4524 BFGS: 328 02:34:21 -1362.585729 0.4557 BFGS: 329 02:34:22 -1362.589133 0.4589 BFGS: 330 02:34:23 -1362.592456 0.4621 BFGS: 331 02:34:25 -1362.595695 0.4654 BFGS: 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-1362.818043 0.2900 BFGS: 9800 05:04:01 -1362.919883 1.3316 BFGS: 9801 05:04:01 -1362.824340 0.2893 BFGS: 9802 05:04:02 -1362.991221 0.8018 BFGS: 9803 05:04:02 -1363.000849 0.6630 BFGS: 9804 05:04:02 -1362.807696 0.3053 BFGS: 9805 05:04:03 -1362.813471 0.2967 BFGS: 9806 05:04:03 -1362.944811 1.2233 BFGS: 9807 05:04:04 -1362.820138 0.2878 BFGS: 9808 05:04:04 -1363.001634 0.6261 BFGS: 9809 05:04:04 -1362.821791 0.2883 BFGS: 9810 05:04:05 -1362.822911 0.2887 BFGS: 9811 05:04:05 -1362.902875 1.4020 BFGS: 9812 05:04:05 -1362.993288 0.7824 BFGS: 9813 05:04:05 -1362.792371 0.3319 BFGS: 9814 05:04:06 -1362.803567 0.3122 BFGS: 9815 05:04:06 -1362.978335 1.0761 BFGS: 9816 05:04:06 -1362.811701 0.2990 BFGS: 9817 05:04:07 -1362.817706 0.2905 BFGS: 9818 05:04:07 -1362.920854 1.3277 BFGS: 9819 05:04:07 -1362.824051 0.2892 BFGS: 9820 05:04:08 -1362.991946 0.7953 BFGS: 9821 05:04:08 -1363.001467 0.6363 BFGS: 9822 05:04:08 -1362.810356 0.3013 BFGS: 9823 05:04:09 -1362.815271 0.2942 BFGS: 9824 05:04:09 -1362.939154 1.2481 BFGS: 9825 05:04:09 -1362.821681 0.2883 BFGS: 9826 05:04:10 -1362.998335 0.7205 BFGS: 9827 05:04:10 -1362.823128 0.2888 BFGS: 9828 05:04:10 -1362.824154 0.2893 BFGS: 9829 05:04:10 -1362.901106 1.4092 BFGS: 9830 05:04:11 -1362.990370 0.8088 BFGS: 9831 05:04:11 -1362.794279 0.3282 BFGS: 9832 05:04:11 -1362.804857 0.3100 BFGS: 9833 05:04:12 -1362.976385 1.0853 BFGS: 9834 05:04:12 -1362.812703 0.2975 BFGS: 9835 05:04:12 -1362.818531 0.2894 BFGS: 9836 05:04:13 -1362.919222 1.3347 BFGS: 9837 05:04:13 -1362.824740 0.2895 BFGS: 9838 05:04:13 -1362.990264 0.8100 BFGS: 9839 05:04:14 -1362.999972 0.6883 BFGS: 9840 05:04:14 -1362.804870 0.3097 BFGS: 9841 05:04:15 -1362.811583 0.2994 BFGS: 9842 05:04:15 -1362.951833 1.1949 BFGS: 9843 05:04:15 -1362.818493 0.2898 BFGS: 9844 05:04:16 -1362.823816 0.2892 BFGS: 9845 05:04:16 -1362.896882 1.4263 BFGS: 9846 05:04:17 -1362.990880 0.8046 BFGS: 9847 05:04:17 -1362.792971 0.3311 BFGS: 9848 05:04:17 -1362.804003 0.3115 BFGS: 9849 05:04:18 -1362.975316 1.0905 BFGS: 9850 05:04:18 -1362.812115 0.2984 BFGS: 9851 05:04:18 -1362.818128 0.2899 BFGS: 9852 05:04:19 -1362.917983 1.3398 BFGS: 9853 05:04:19 -1362.824452 0.2893 BFGS: 9854 05:04:20 -1362.990832 0.8052 BFGS: 9855 05:04:20 -1363.000585 0.6717 BFGS: 9856 05:04:20 -1362.806704 0.3069 BFGS: 9857 05:04:21 -1362.812806 0.2976 BFGS: 9858 05:04:21 -1362.946208 1.2178 BFGS: 9859 05:04:22 -1362.819587 0.2884 BFGS: 9860 05:04:22 -1362.824845 0.2897 BFGS: 9861 05:04:22 -1362.891504 1.4478 BFGS: 9862 05:04:23 -1362.988145 0.8269 BFGS: 9863 05:04:23 -1362.793894 0.3295 BFGS: 9864 05:04:24 -1362.804681 0.3105 BFGS: 9865 05:04:24 -1362.972342 1.1066 BFGS: 9866 05:04:24 -1362.812720 0.2978 BFGS: 9867 05:04:25 -1362.818700 0.2895 BFGS: 9868 05:04:25 -1362.915655 1.3487 BFGS: 9869 05:04:25 -1362.824959 0.2899 BFGS: 9870 05:04:26 -1362.989495 0.8162 BFGS: 9871 05:04:26 -1362.999430 0.7002 BFGS: 9872 05:04:26 -1362.803317 0.3122 BFGS: 9873 05:04:27 -1362.810560 0.3010 BFGS: 9874 05:04:27 -1362.953377 1.1881 BFGS: 9875 05:04:27 -1362.817674 0.2910 BFGS: 9876 05:04:28 -1362.823131 0.2890 BFGS: 9877 05:04:28 -1362.897956 1.4215 BFGS: 9878 05:04:28 -1362.992495 0.7899 BFGS: 9879 05:04:29 -1362.791873 0.3332 BFGS: 9880 05:04:29 -1362.803271 0.3128 BFGS: 9881 05:04:29 -1362.976376 1.0877 BFGS: 9882 05:04:30 -1362.811565 0.2995 BFGS: 9883 05:04:30 -1362.817687 0.2909 BFGS: 9884 05:04:30 -1362.919154 1.3338 BFGS: 9885 05:04:31 -1362.824076 0.2895 BFGS: 9886 05:04:31 -1362.991765 0.7967 BFGS: 9887 05:04:31 -1363.001391 0.6400 BFGS: 9888 05:04:32 -1362.809938 0.3020 BFGS: 9889 05:04:32 -1362.814989 0.2947 BFGS: 9890 05:04:33 -1362.938635 1.2499 BFGS: 9891 05:04:33 -1362.821478 0.2883 BFGS: 9892 05:04:33 -1362.998699 0.7141 BFGS: 9893 05:04:34 -1362.822951 0.2888 BFGS: 9894 05:04:34 -1362.823992 0.2893 BFGS: 9895 05:04:34 -1362.900493 1.4115 BFGS: 9896 05:04:35 -1362.990698 0.8060 BFGS: 9897 05:04:35 -1362.793860 0.3294 BFGS: 9898 05:04:35 -1362.804581 0.3107 BFGS: 9899 05:04:36 -1362.976399 1.0852 BFGS: 9900 05:04:36 -1362.812504 0.2979 BFGS: 9901 05:04:37 -1362.818381 0.2897 BFGS: 9902 05:04:37 -1362.918990 1.3355 BFGS: 9903 05:04:37 -1362.824628 0.2894 BFGS: 9904 05:04:38 -1362.990500 0.8080 BFGS: 9905 05:04:38 -1363.000214 0.6822 BFGS: 9906 05:04:38 -1362.805558 0.3088 BFGS: 9907 05:04:39 -1362.812042 0.2988 BFGS: 9908 05:04:40 -1362.949734 1.2035 BFGS: 9909 05:04:40 -1362.818904 0.2893 BFGS: 9910 05:04:40 -1362.824203 0.2894 BFGS: 9911 05:04:41 -1362.894617 1.4352 BFGS: 9912 05:04:41 -1362.989843 0.8133 BFGS: 9913 05:04:42 -1362.793256 0.3308 BFGS: 9914 05:04:42 -1362.804219 0.3113 BFGS: 9915 05:04:43 -1362.974136 1.0960 BFGS: 9916 05:04:43 -1362.812314 0.2982 BFGS: 9917 05:04:44 -1362.818321 0.2897 BFGS: 9918 05:04:44 -1362.916556 1.3456 BFGS: 9919 05:04:44 -1362.824639 0.2894 BFGS: 9920 05:04:45 -1362.990296 0.8098 BFGS: 9921 05:04:45 -1363.000155 0.6837 BFGS: 9922 05:04:46 -1362.805297 0.3092 BFGS: 9923 05:04:46 -1362.811870 0.2991 BFGS: 9924 05:04:46 -1362.948736 1.2075 BFGS: 9925 05:04:47 -1362.818803 0.2894 BFGS: 9926 05:04:47 -1362.824155 0.2894 BFGS: 9927 05:04:47 -1362.893669 1.4388 BFGS: 9928 05:04:48 -1362.989894 0.8129 BFGS: 9929 05:04:48 -1362.792990 0.3314 BFGS: 9930 05:04:48 -1362.804049 0.3117 BFGS: 9931 05:04:49 -1362.973887 1.0971 BFGS: 9932 05:04:49 -1362.812200 0.2984 BFGS: 9933 05:04:50 -1362.818245 0.2898 BFGS: 9934 05:04:50 -1362.916128 1.3472 BFGS: 9935 05:04:51 -1362.824589 0.2894 BFGS: 9936 05:04:51 -1362.990379 0.8091 BFGS: 9937 05:04:51 -1363.000258 0.6810 BFGS: 9938 05:04:52 -1362.805590 0.3088 BFGS: 9939 05:04:52 -1362.812066 0.2988 BFGS: 9940 05:04:52 -1362.947597 1.2120 BFGS: 9941 05:04:53 -1362.818985 0.2892 BFGS: 9942 05:04:53 -1362.824332 0.2895 BFGS: 9943 05:04:54 -1362.892439 1.4436 BFGS: 9944 05:04:54 -1362.989403 0.8169 BFGS: 9945 05:04:54 -1362.793085 0.3313 BFGS: 9946 05:04:55 -1362.804127 0.3116 BFGS: 9947 05:04:55 -1362.973268 1.1023 BFGS: 9948 05:04:55 -1362.812291 0.2985 BFGS: 9949 05:04:56 -1362.818346 0.2900 BFGS: 9950 05:04:56 -1362.916016 1.3468 BFGS: 9951 05:04:56 -1362.824671 0.2897 BFGS: 9952 05:04:57 -1362.990180 0.8105 BFGS: 9953 05:04:57 -1363.000075 0.6855 BFGS: 9954 05:04:58 -1362.805049 0.3096 BFGS: 9955 05:04:58 -1362.811707 0.2994 BFGS: 9956 05:04:58 -1362.948744 1.2070 BFGS: 9957 05:04:59 -1362.818680 0.2897 BFGS: 9958 05:04:59 -1362.824059 0.2894 BFGS: 9959 05:05:00 -1362.893056 1.4407 BFGS: 9960 05:05:00 -1362.990075 0.8113 BFGS: 9961 05:05:00 -1362.792663 0.3321 BFGS: 9962 05:05:01 -1362.803839 0.3121 BFGS: 9963 05:05:01 -1362.973734 1.1000 BFGS: 9964 05:05:01 -1362.812068 0.2989 BFGS: 9965 05:05:02 -1362.818162 0.2903 BFGS: 9966 05:05:02 -1362.916137 1.3460 BFGS: 9967 05:05:02 -1362.824524 0.2897 BFGS: 9968 05:05:03 -1362.990526 0.8075 BFGS: 9969 05:05:03 -1363.000400 0.6768 BFGS: 9970 05:05:04 -1362.806034 0.3081 BFGS: 9971 05:05:04 -1362.812363 0.2984 BFGS: 9972 05:05:04 -1362.946047 1.2177 BFGS: 9973 05:05:05 -1362.819257 0.2890 BFGS: 9974 05:05:05 -1362.824592 0.2897 BFGS: 9975 05:05:05 -1362.890242 1.4517 BFGS: 9976 05:05:06 -1362.988654 0.8228 BFGS: 9977 05:05:06 -1362.793119 0.3313 BFGS: 9978 05:05:06 -1362.804177 0.3116 BFGS: 9979 05:05:07 -1362.972165 1.1071 BFGS: 9980 05:05:07 -1362.812366 0.2985 BFGS: 9981 05:05:07 -1362.818443 0.2899 BFGS: 9982 05:05:08 -1362.914419 1.3531 BFGS: 9983 05:05:08 -1362.824786 0.2899 BFGS: 9984 05:05:09 -1362.989798 0.8136 BFGS: 9985 05:05:09 -1362.999797 0.6921 BFGS: 9986 05:05:09 -1362.804214 0.3110 BFGS: 9987 05:05:10 -1362.811157 0.3002 BFGS: 9988 05:05:10 -1362.949529 1.2035 BFGS: 9989 05:05:10 -1362.818242 0.2903 BFGS: 9990 05:05:11 -1362.823694 0.2893 BFGS: 9991 05:05:11 -1362.893403 1.4389 BFGS: 9992 05:05:11 -1362.990933 0.8039 BFGS: 9993 05:05:11 -1362.792010 0.3334 BFGS: 9994 05:05:12 -1362.803405 0.3129 BFGS: 9995 05:05:12 -1362.974231 1.0976 BFGS: 9996 05:05:12 -1362.811741 0.2994 BFGS: 9997 05:05:13 -1362.817900 0.2907 BFGS: 9998 05:05:13 -1362.916138 1.3457 BFGS: 9999 05:05:14 -1362.824317 0.2897 BFGS: 10000 05:05:14 -1362.990993 0.8035 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.774398600725251 eV/Angstrom Maximum stress component: 0.03598374957678402 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', '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 = [[1.05094374e-01 8.94905626e-01 1.42407377e-01] [1.05094374e-01 2.10188748e-01 1.42407377e-01] [7.89811252e-01 8.94905626e-01 1.42407377e-01] [8.94905626e-01 1.05094374e-01 8.57592623e-01] [2.10188748e-01 1.05094374e-01 8.57592623e-01] [8.94905626e-01 7.89811252e-01 8.57592623e-01] [7.71761041e-01 2.28238959e-01 4.75740710e-01] [7.71761041e-01 5.43522082e-01 4.75740710e-01] [4.56477918e-01 2.28238959e-01 4.75740710e-01] [5.61572293e-01 4.38427707e-01 1.90925957e-01] [8.76855415e-01 4.38427707e-01 1.90925957e-01] [5.61572293e-01 1.23144585e-01 1.90925957e-01] [4.38427707e-01 5.61572293e-01 8.09074043e-01] [4.38427707e-01 8.76855415e-01 8.09074043e-01] [1.23144585e-01 5.61572293e-01 8.09074043e-01] [2.28238959e-01 7.71761041e-01 5.24259290e-01] [5.43522082e-01 7.71761041e-01 5.24259290e-01] [2.28238959e-01 4.56477918e-01 5.24259290e-01] [1.42113409e-01 8.57886591e-01 8.78228565e-02] [1.42113409e-01 2.84226818e-01 8.78228565e-02] [7.15773182e-01 8.57886591e-01 8.78228565e-02] [8.57886591e-01 1.42113409e-01 9.12177143e-01] [2.84226818e-01 1.42113409e-01 9.12177143e-01] [8.57886591e-01 7.15773182e-01 9.12177143e-01] [8.08780076e-01 1.91219924e-01 4.21156190e-01] [8.08780076e-01 6.17560152e-01 4.21156190e-01] [3.82439848e-01 1.91219924e-01 4.21156190e-01] [5.24553258e-01 4.75446742e-01 2.45510477e-01] [9.50893485e-01 4.75446742e-01 2.45510477e-01] [5.24553258e-01 4.91065151e-02 2.45510477e-01] [4.75446742e-01 5.24553258e-01 7.54489523e-01] [4.75446742e-01 9.50893485e-01 7.54489523e-01] [4.91065151e-02 5.24553258e-01 7.54489523e-01] [1.91219924e-01 8.08780076e-01 5.78843810e-01] [6.17560152e-01 8.08780076e-01 5.78843810e-01] [1.91219924e-01 3.82439848e-01 5.78843810e-01] [6.96636336e-01 1.25793473e-01 1.55049598e-01] [8.74206527e-01 5.70842863e-01 1.55049598e-01] [4.29157137e-01 3.03363664e-01 1.55049598e-01] [1.25793473e-01 6.96636336e-01 8.44950402e-01] [5.70842863e-01 8.74206527e-01 8.44950402e-01] [3.03363664e-01 4.29157137e-01 8.44950402e-01] [3.63303003e-01 4.59126807e-01 4.88382931e-01] [5.40873193e-01 9.04176196e-01 4.88382931e-01] [9.58238040e-02 6.36696997e-01 4.88382931e-01] [7.92460140e-01 2.99696692e-02 1.78283736e-01] [2.37509529e-01 2.07539860e-01 1.78283736e-01] [9.70030331e-01 7.62490471e-01 1.78283736e-01] [2.99696692e-02 7.92460140e-01 8.21716264e-01] [2.07539860e-01 2.37509529e-01 8.21716264e-01] [7.62490471e-01 9.70030331e-01 8.21716264e-01] [4.59126807e-01 3.63303003e-01 5.11617069e-01] [9.04176196e-01 5.40873193e-01 5.11617069e-01] [6.36696997e-01 9.58238040e-02 5.11617069e-01] [3.03363664e-01 8.74206527e-01 8.44950402e-01] [1.25793473e-01 4.29157137e-01 8.44950402e-01] [5.70842863e-01 6.96636336e-01 8.44950402e-01] [8.74206527e-01 3.03363664e-01 1.55049598e-01] [4.29157137e-01 1.25793473e-01 1.55049598e-01] [6.96636336e-01 5.70842863e-01 1.55049598e-01] [9.70030331e-01 2.07539860e-01 1.78283736e-01] [7.92460140e-01 7.62490471e-01 1.78283736e-01] [2.37509529e-01 2.99696692e-02 1.78283736e-01] [5.40873193e-01 6.36696997e-01 4.88382931e-01] [9.58238040e-02 4.59126807e-01 4.88382931e-01] [3.63303003e-01 9.04176196e-01 4.88382931e-01] [6.36696997e-01 5.40873193e-01 5.11617069e-01] [4.59126807e-01 9.58238040e-02 5.11617069e-01] [9.04176196e-01 3.63303003e-01 5.11617069e-01] [2.07539860e-01 9.70030331e-01 8.21716264e-01] [7.62490471e-01 7.92460140e-01 8.21716264e-01] [2.99696692e-02 2.37509529e-01 8.21716264e-01] [6.09759188e-01 6.41419537e-02 9.86621478e-02] [9.35858046e-01 5.45617234e-01 9.86621478e-02] [4.54382766e-01 3.90240812e-01 9.86621478e-02] [6.41419537e-02 6.09759188e-01 9.01337852e-01] [5.45617234e-01 9.35858046e-01 9.01337852e-01] [3.90240812e-01 4.54382766e-01 9.01337852e-01] [2.76425855e-01 3.97475287e-01 4.31995481e-01] [6.02524713e-01 8.78950568e-01 4.31995481e-01] [1.21049432e-01 7.23574145e-01 4.31995481e-01] [7.30808620e-01 9.43092521e-01 2.34671186e-01] [2.12283901e-01 2.69191380e-01 2.34671186e-01] [5.69074787e-02 7.87716099e-01 2.34671186e-01] [9.43092521e-01 7.30808620e-01 7.65328814e-01] [2.69191380e-01 2.12283901e-01 7.65328814e-01] [7.87716099e-01 5.69074787e-02 7.65328814e-01] [3.97475287e-01 2.76425855e-01 5.68004519e-01] [8.78950568e-01 6.02524713e-01 5.68004519e-01] [7.23574145e-01 1.21049432e-01 5.68004519e-01] [3.90240812e-01 9.35858046e-01 9.01337852e-01] [6.41419537e-02 4.54382766e-01 9.01337852e-01] [5.45617234e-01 6.09759188e-01 9.01337852e-01] [9.35858046e-01 3.90240812e-01 9.86621478e-02] [4.54382766e-01 6.41419537e-02 9.86621478e-02] [6.09759188e-01 5.45617234e-01 9.86621478e-02] [5.69074787e-02 2.69191380e-01 2.34671186e-01] [7.30808620e-01 7.87716099e-01 2.34671186e-01] [2.12283901e-01 9.43092521e-01 2.34671186e-01] [6.02524713e-01 7.23574145e-01 4.31995481e-01] [1.21049432e-01 3.97475287e-01 4.31995481e-01] [2.76425855e-01 8.78950568e-01 4.31995481e-01] [7.23574145e-01 6.02524713e-01 5.68004519e-01] [3.97475287e-01 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8.24627372e-01 3.03755104e-02] [4.91273643e-01 6.66646271e-01 3.03755104e-02] [1.75393024e-01 5.08705961e-01 3.02957823e-01] [4.91294039e-01 6.66687062e-01 3.02957823e-01] [3.33312938e-01 8.24606976e-01 3.02957823e-01] [8.42039294e-01 8.42059690e-01 3.63708844e-01] [2.03957891e-05 1.57960706e-01 3.63708844e-01] [1.57940310e-01 9.99979604e-01 3.63708844e-01] [8.42059690e-01 8.42039294e-01 6.36291156e-01] [1.57960706e-01 2.03957891e-05 6.36291156e-01] [9.99979604e-01 1.57940310e-01 6.36291156e-01] [5.08705961e-01 1.75393024e-01 6.97042177e-01] [6.66687062e-01 4.91294039e-01 6.97042177e-01] [8.24606976e-01 3.33312938e-01 6.97042177e-01]] cellpar = Cell([[9.229239845044248, 7.19473131698088e-17, -1.8921419922768745e-34], [-4.614619922522124, 7.9927561634278765, -3.959777502575664e-34], [-5.672896434291463e-34, -1.612557619779094e-33, 23.816452702709583]]) forces = [[ 2.58753115e-01 -1.49391180e-01 1.41517353e-01] [-6.13332501e-17 2.98782361e-01 1.41517353e-01] [-2.58753115e-01 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4.43465539e-01 -3.33021626e-01] [ 2.91387297e-01 -3.82233474e-01 -3.33021626e-01] [-1.85330250e-01 4.43465539e-01 -3.33021626e-01] [-2.91387297e-01 -3.82233474e-01 -3.33021626e-01] [ 4.76717547e-01 -6.12320647e-02 -3.33021626e-01] [ 4.76717547e-01 6.12320647e-02 3.33021626e-01] [-1.85330250e-01 -4.43465539e-01 3.33021626e-01] [-2.91387297e-01 3.82233474e-01 3.33021626e-01] [-1.85330250e-01 4.43465539e-01 -3.33021626e-01] [-2.91387297e-01 -3.82233474e-01 -3.33021626e-01] [ 4.76717547e-01 -6.12320647e-02 -3.33021626e-01] [ 4.76717547e-01 6.12320647e-02 3.33021626e-01] [-1.85330250e-01 -4.43465539e-01 3.33021626e-01] [-2.91387297e-01 3.82233474e-01 3.33021626e-01] [-1.85330250e-01 4.43465539e-01 -3.33021626e-01] [-2.91387297e-01 -3.82233474e-01 -3.33021626e-01] [ 4.76717547e-01 -6.12320647e-02 -3.33021626e-01] [ 4.76717547e-01 6.12320647e-02 3.33021626e-01] [-1.85330250e-01 -4.43465539e-01 3.33021626e-01] [-2.91387297e-01 3.82233474e-01 3.33021626e-01] [ 2.81456650e-04 1.80633027e-02 1.52893673e-02] [-1.57840074e-02 -8.78790276e-03 1.52893673e-02] [ 1.55025507e-02 -9.27539998e-03 1.52893673e-02] [ 1.55025507e-02 9.27539998e-03 -1.52893673e-02] [ 2.81456650e-04 -1.80633027e-02 -1.52893673e-02] [-1.57840074e-02 8.78790276e-03 -1.52893673e-02] [ 2.81456650e-04 1.80633027e-02 1.52893673e-02] [-1.57840074e-02 -8.78790276e-03 1.52893673e-02] [ 1.55025507e-02 -9.27539998e-03 1.52893673e-02] [ 1.55025507e-02 9.27539998e-03 -1.52893673e-02] [ 2.81456650e-04 -1.80633027e-02 -1.52893673e-02] [-1.57840074e-02 8.78790276e-03 -1.52893673e-02] [ 2.81456650e-04 1.80633027e-02 1.52893673e-02] [-1.57840074e-02 -8.78790276e-03 1.52893673e-02] [ 1.55025507e-02 -9.27539998e-03 1.52893673e-02] [ 1.55025507e-02 9.27539998e-03 -1.52893673e-02] [ 2.81456650e-04 -1.80633027e-02 -1.52893673e-02] [-1.57840074e-02 8.78790276e-03 -1.52893673e-02] [-2.81456650e-04 -1.80633027e-02 -1.52893673e-02] [ 1.57840074e-02 8.78790276e-03 -1.52893673e-02] [-1.55025507e-02 9.27539998e-03 -1.52893673e-02] [-1.55025507e-02 -9.27539998e-03 1.52893673e-02] [-2.81456650e-04 1.80633027e-02 1.52893673e-02] [ 1.57840074e-02 -8.78790276e-03 1.52893673e-02] [-2.81456650e-04 -1.80633027e-02 -1.52893673e-02] [ 1.57840074e-02 8.78790276e-03 -1.52893673e-02] [-1.55025507e-02 9.27539998e-03 -1.52893673e-02] [-1.55025507e-02 -9.27539998e-03 1.52893673e-02] [-2.81456650e-04 1.80633027e-02 1.52893673e-02] [ 1.57840074e-02 -8.78790276e-03 1.52893673e-02] [-2.81456650e-04 -1.80633027e-02 -1.52893673e-02] [ 1.57840074e-02 8.78790276e-03 -1.52893673e-02] [-1.55025507e-02 9.27539998e-03 -1.52893673e-02] [-1.55025507e-02 -9.27539998e-03 1.52893673e-02] [-2.81456650e-04 1.80633027e-02 1.52893673e-02] [ 1.57840074e-02 -8.78790276e-03 1.52893673e-02]] stress = [2.66923047e-02 2.66923047e-02 3.59837496e-02 1.03786434e-34 3.59350380e-35 1.08329204e-17] energy per atom = -7.474495928620407 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0