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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 16:03:36 -628.047320 24.9317 BFGS: 1 16:03:37 -755.302891 17.0628 BFGS: 2 16:03:37 -809.173372 13.2153 BFGS: 3 16:03:38 -841.315685 8.4029 BFGS: 4 16:03:39 -858.910300 5.0336 BFGS: 5 16:03:40 -870.980715 5.1241 BFGS: 6 16:03:41 -879.516461 5.3596 BFGS: 7 16:03:42 -886.897913 4.8623 BFGS: 8 16:03:42 -892.583003 4.7466 BFGS: 9 16:03:43 -897.449480 4.3643 BFGS: 10 16:03:44 -901.617480 4.1246 BFGS: 11 16:03:44 -905.311013 3.7239 BFGS: 12 16:03:46 -908.618513 3.5378 BFGS: 13 16:03:47 -911.669712 3.1910 BFGS: 14 16:03:47 -914.438772 2.9430 BFGS: 15 16:03:48 -916.994256 2.6283 BFGS: 16 16:03:49 -919.332278 2.3797 BFGS: 17 16:03:50 -921.474660 2.1411 BFGS: 18 16:03:51 -923.420404 2.0424 BFGS: 19 16:03:52 -925.171976 1.9282 BFGS: 20 16:03:53 -926.727244 1.7887 BFGS: 21 16:03:55 -928.098886 1.6389 BFGS: 22 16:03:56 -929.298422 1.4770 BFGS: 23 16:03:57 -930.337106 1.3038 BFGS: 24 16:03:58 -931.230853 1.1374 BFGS: 25 16:03:59 -931.995638 0.9773 BFGS: 26 16:04:00 -932.647601 0.8960 BFGS: 27 16:04:01 -933.200421 0.8398 BFGS: 28 16:04:03 -933.668458 0.7884 BFGS: 29 16:04:04 -934.065082 0.7416 BFGS: 30 16:04:05 -934.403374 0.6990 BFGS: 31 16:04:07 -934.695244 0.6605 BFGS: 32 16:04:08 -934.951501 0.6261 BFGS: 33 16:04:09 -935.181432 0.5956 BFGS: 34 16:04:10 -935.392778 0.5691 BFGS: 35 16:04:11 -935.591591 0.5465 BFGS: 36 16:04:13 -935.782318 0.5276 BFGS: 37 16:04:13 -935.967901 0.5124 BFGS: 38 16:04:14 -936.150020 0.5007 BFGS: 39 16:04:15 -936.329344 0.5219 BFGS: 40 16:04:16 -936.505799 0.5395 BFGS: 41 16:04:17 -936.678802 0.5469 BFGS: 42 16:04:18 -936.847470 0.5446 BFGS: 43 16:04:19 -937.010770 0.5338 BFGS: 44 16:04:21 -937.167660 0.5157 BFGS: 45 16:04:22 -937.317191 0.4996 BFGS: 46 16:04:23 -937.458593 0.5083 BFGS: 47 16:04:24 -937.591338 0.5184 BFGS: 48 16:04:25 -937.715186 0.5292 BFGS: 49 16:04:26 -937.830197 0.5401 BFGS: 50 16:04:27 -937.936713 0.5506 BFGS: 51 16:04:28 -938.035306 0.5600 BFGS: 52 16:04:30 -938.126687 0.5674 BFGS: 53 16:04:32 -938.211605 0.5723 BFGS: 54 16:04:34 -938.287856 0.5979 BFGS: 55 16:04:35 -938.362326 0.6112 BFGS: 56 16:04:35 -938.435716 0.6063 BFGS: 57 16:04:37 -938.501909 0.5946 BFGS: 58 16:04:38 -938.560814 0.5808 BFGS: 59 16:04:39 -938.614193 0.5664 BFGS: 60 16:04:40 -938.663641 0.5528 BFGS: 61 16:04:41 -938.710492 0.5401 BFGS: 62 16:04:42 -938.755663 0.5287 BFGS: 63 16:04:43 -938.799817 0.5184 BFGS: 64 16:04:44 -938.843387 0.5093 BFGS: 65 16:04:45 -938.886671 0.5010 BFGS: 66 16:04:46 -938.929862 0.4934 BFGS: 67 16:04:47 -938.973086 0.4865 BFGS: 68 16:04:49 -939.016421 0.4801 BFGS: 69 16:04:50 -939.059913 0.4741 BFGS: 70 16:04:51 -939.103585 0.4684 BFGS: 71 16:04:52 -939.147445 0.4631 BFGS: 72 16:04:53 -939.191492 0.4580 BFGS: 73 16:04:53 -939.235716 0.4531 BFGS: 74 16:04:54 -939.280103 0.4485 BFGS: 75 16:04:55 -939.324638 0.4440 BFGS: 76 16:04:56 -939.369302 0.4396 BFGS: 77 16:04:57 -939.414075 0.4354 BFGS: 78 16:04:58 -939.458940 0.4410 BFGS: 79 16:04:59 -939.503878 0.4476 BFGS: 80 16:05:00 -939.548869 0.4535 BFGS: 81 16:05:01 -939.593896 0.4587 BFGS: 82 16:05:02 -939.638942 0.4633 BFGS: 83 16:05:03 -939.683992 0.4674 BFGS: 84 16:05:04 -939.729028 0.4709 BFGS: 85 16:05:05 -939.774038 0.4739 BFGS: 86 16:05:06 -939.819038 0.4764 BFGS: 87 16:05:07 -939.864177 0.4787 BFGS: 88 16:05:08 -939.909366 0.4806 BFGS: 89 16:05:10 -939.954556 0.4822 BFGS: 90 16:05:11 -939.999710 0.4835 BFGS: 91 16:05:12 -940.044804 0.4845 BFGS: 92 16:05:12 -940.089823 0.4852 BFGS: 93 16:05:14 -940.134753 0.4857 BFGS: 94 16:05:15 -940.179585 0.4859 BFGS: 95 16:05:17 -940.224310 0.4859 BFGS: 96 16:05:18 -940.268921 0.4857 BFGS: 97 16:05:18 -940.313411 0.4852 BFGS: 98 16:05:20 -940.357774 0.4845 BFGS: 99 16:05:21 -940.402002 0.4837 BFGS: 100 16:05:21 -940.446090 0.4826 BFGS: 101 16:05:22 -940.490032 0.4814 BFGS: 102 16:05:23 -940.533821 0.4800 BFGS: 103 16:05:24 -940.577451 0.4784 BFGS: 104 16:05:24 -940.620921 0.4767 BFGS: 105 16:05:25 -940.664189 0.4746 BFGS: 106 16:05:26 -940.707138 0.4720 BFGS: 107 16:05:27 -940.749714 0.4692 BFGS: 108 16:05:28 -940.791924 0.4663 BFGS: 109 16:05:29 -940.833781 0.4633 BFGS: 110 16:05:30 -940.875296 0.4602 BFGS: 111 16:05:31 -940.916483 0.4570 BFGS: 112 16:05:32 -940.957354 0.4539 BFGS: 113 16:05:33 -940.997921 0.4507 BFGS: 114 16:05:34 -941.038195 0.4476 BFGS: 115 16:05:35 -941.078186 0.4444 BFGS: 116 16:05:37 -941.117904 0.4413 BFGS: 117 16:05:38 -941.157357 0.4382 BFGS: 118 16:05:39 -941.196555 0.4351 BFGS: 119 16:05:40 -941.235505 0.4320 BFGS: 120 16:05:41 -941.274215 0.4290 BFGS: 121 16:05:42 -941.312691 0.4260 BFGS: 122 16:05:43 -941.350941 0.4231 BFGS: 123 16:05:45 -941.388969 0.4201 BFGS: 124 16:05:46 -941.426783 0.4173 BFGS: 125 16:05:47 -941.464386 0.4144 BFGS: 126 16:05:48 -941.501785 0.4116 BFGS: 127 16:05:49 -941.538984 0.4088 BFGS: 128 16:05:50 -941.575986 0.4060 BFGS: 129 16:05:52 -941.612796 0.4033 BFGS: 130 16:05:53 -941.649418 0.4006 BFGS: 131 16:05:54 -941.685855 0.3980 BFGS: 132 16:05:55 -941.722111 0.3953 BFGS: 133 16:05:57 -941.758188 0.3927 BFGS: 134 16:05:57 -941.794090 0.3901 BFGS: 135 16:05:58 -941.829818 0.3876 BFGS: 136 16:05:59 -941.865377 0.3851 BFGS: 137 16:06:00 -941.900767 0.3826 BFGS: 138 16:06:02 -941.935991 0.3801 BFGS: 139 16:06:02 -941.971052 0.3776 BFGS: 140 16:06:03 -942.005950 0.3752 BFGS: 141 16:06:04 -942.040689 0.3728 BFGS: 142 16:06:04 -942.075269 0.3704 BFGS: 143 16:06:05 -942.109692 0.3680 BFGS: 144 16:06:06 -942.143960 0.3657 BFGS: 145 16:06:07 -942.178074 0.3634 BFGS: 146 16:06:08 -942.212035 0.3611 BFGS: 147 16:06:09 -942.245846 0.3588 BFGS: 148 16:06:09 -942.279505 0.3565 BFGS: 149 16:06:09 -942.313016 0.3543 BFGS: 150 16:06:10 -942.346379 0.3521 BFGS: 151 16:06:11 -942.379595 0.3499 BFGS: 152 16:06:12 -942.412665 0.3477 BFGS: 153 16:06:13 -942.445589 0.3455 BFGS: 154 16:06:14 -942.478369 0.3433 BFGS: 155 16:06:15 -942.511005 0.3412 BFGS: 156 16:06:16 -942.543499 0.3391 BFGS: 157 16:06:18 -942.575850 0.3369 BFGS: 158 16:06:19 -942.608060 0.3348 BFGS: 159 16:06:20 -942.640129 0.3328 BFGS: 160 16:06:21 -942.672057 0.3307 BFGS: 161 16:06:22 -942.703846 0.3286 BFGS: 162 16:06:24 -942.735496 0.3266 BFGS: 163 16:06:25 -942.767007 0.3246 BFGS: 164 16:06:27 -942.798379 0.3226 BFGS: 165 16:06:28 -942.829614 0.3205 BFGS: 166 16:06:29 -942.860712 0.3186 BFGS: 167 16:06:30 -942.891673 0.3166 BFGS: 168 16:06:30 -942.922498 0.3146 BFGS: 169 16:06:31 -942.953186 0.3127 BFGS: 170 16:06:32 -942.983739 0.3107 BFGS: 171 16:06:33 -943.014156 0.3088 BFGS: 172 16:06:34 -943.044439 0.3069 BFGS: 173 16:06:35 -943.074587 0.3050 BFGS: 174 16:06:35 -943.104600 0.3031 BFGS: 175 16:06:37 -943.134480 0.3026 BFGS: 176 16:06:38 -943.164226 0.3023 BFGS: 177 16:06:39 -943.193838 0.3020 BFGS: 178 16:06:40 -943.223317 0.3016 BFGS: 179 16:06:41 -943.252663 0.3012 BFGS: 180 16:06:42 -943.281877 0.3008 BFGS: 181 16:06:42 -943.310958 0.3003 BFGS: 182 16:06:43 -943.339907 0.2999 BFGS: 183 16:06:44 -943.368724 0.2994 BFGS: 184 16:06:46 -943.397409 0.2989 BFGS: 185 16:06:46 -943.425963 0.2983 BFGS: 186 16:06:47 -943.454385 0.2978 BFGS: 187 16:06:48 -943.482677 0.2972 BFGS: 188 16:06:50 -943.510837 0.2966 BFGS: 189 16:06:50 -943.538867 0.2960 BFGS: 190 16:06:51 -943.566766 0.2954 BFGS: 191 16:06:52 -943.594535 0.2947 BFGS: 192 16:06:53 -943.622174 0.2941 BFGS: 193 16:06:54 -943.649682 0.2934 BFGS: 194 16:06:54 -943.677061 0.2927 BFGS: 195 16:06:55 -943.704310 0.2919 BFGS: 196 16:06:56 -943.731430 0.2912 BFGS: 197 16:06:57 -943.758421 0.2905 BFGS: 198 16:06:57 -943.785282 0.2897 BFGS: 199 16:06:59 -943.812014 0.2889 BFGS: 200 16:06:59 -943.838618 0.2881 BFGS: 201 16:07:00 -943.865092 0.2873 BFGS: 202 16:07:01 -943.891438 0.2864 BFGS: 203 16:07:02 -943.917656 0.2856 BFGS: 204 16:07:03 -943.943745 0.2847 BFGS: 205 16:07:04 -943.969707 0.2839 BFGS: 206 16:07:05 -943.995540 0.2830 BFGS: 207 16:07:05 -944.021245 0.2821 BFGS: 208 16:07:07 -944.046823 0.2812 BFGS: 209 16:07:08 -944.072273 0.2802 BFGS: 210 16:07:08 -944.097595 0.2793 BFGS: 211 16:07:09 -944.122790 0.2784 BFGS: 212 16:07:09 -944.147858 0.2774 BFGS: 213 16:07:10 -944.172798 0.2764 BFGS: 214 16:07:11 -944.197612 0.2754 BFGS: 215 16:07:12 -944.222299 0.2745 BFGS: 216 16:07:13 -944.246858 0.2734 BFGS: 217 16:07:13 -944.271292 0.2724 BFGS: 218 16:07:14 -944.295598 0.2714 BFGS: 219 16:07:15 -944.319778 0.2704 BFGS: 220 16:07:16 -944.343832 0.2693 BFGS: 221 16:07:17 -944.367759 0.2683 BFGS: 222 16:07:18 -944.391561 0.2672 BFGS: 223 16:07:18 -944.415236 0.2661 BFGS: 224 16:07:19 -944.438785 0.2651 BFGS: 225 16:07:20 -944.462208 0.2640 BFGS: 226 16:07:21 -944.485506 0.2629 BFGS: 227 16:07:21 -944.508678 0.2618 BFGS: 228 16:07:22 -944.531724 0.2606 BFGS: 229 16:07:24 -944.554645 0.2595 BFGS: 230 16:07:24 -944.577441 0.2584 BFGS: 231 16:07:25 -944.600111 0.2572 BFGS: 232 16:07:26 -944.622656 0.2561 BFGS: 233 16:07:27 -944.645075 0.2549 BFGS: 234 16:07:28 -944.667370 0.2538 BFGS: 235 16:07:29 -944.689540 0.2526 BFGS: 236 16:07:31 -944.711584 0.2514 BFGS: 237 16:07:31 -944.733504 0.2503 BFGS: 238 16:07:31 -944.755300 0.2491 BFGS: 239 16:07:32 -944.776970 0.2479 BFGS: 240 16:07:33 -944.798516 0.2467 BFGS: 241 16:07:33 -944.819937 0.2455 BFGS: 242 16:07:34 -944.841234 0.2443 BFGS: 243 16:07:35 -944.862407 0.2430 BFGS: 244 16:07:35 -944.883455 0.2418 BFGS: 245 16:07:37 -944.904379 0.2406 BFGS: 246 16:07:37 -944.925179 0.2393 BFGS: 247 16:07:38 -944.945854 0.2381 BFGS: 248 16:07:39 -944.966406 0.2369 BFGS: 249 16:07:40 -944.986833 0.2356 BFGS: 250 16:07:40 -945.007137 0.2343 BFGS: 251 16:07:41 -945.027316 0.2331 BFGS: 252 16:07:42 -945.047372 0.2318 BFGS: 253 16:07:43 -945.067304 0.2305 BFGS: 254 16:07:44 -945.087112 0.2293 BFGS: 255 16:07:44 -945.106796 0.2280 BFGS: 256 16:07:45 -945.126357 0.2267 BFGS: 257 16:07:46 -945.145795 0.2254 BFGS: 258 16:07:47 -945.165108 0.2241 BFGS: 259 16:07:48 -945.184298 0.2228 BFGS: 260 16:07:49 -945.203365 0.2215 BFGS: 261 16:07:50 -945.222308 0.2202 BFGS: 262 16:07:50 -945.241128 0.2189 BFGS: 263 16:07:51 -945.259824 0.2176 BFGS: 264 16:07:52 -945.278397 0.2163 BFGS: 265 16:07:53 -945.296847 0.2150 BFGS: 266 16:07:54 -945.315174 0.2137 BFGS: 267 16:07:55 -945.333377 0.2123 BFGS: 268 16:07:56 -945.351457 0.2110 BFGS: 269 16:07:57 -945.369414 0.2097 BFGS: 270 16:07:58 -945.387247 0.2083 BFGS: 271 16:07:59 -945.404958 0.2070 BFGS: 272 16:08:00 -945.422545 0.2056 BFGS: 273 16:08:01 -945.440010 0.2043 BFGS: 274 16:08:02 -945.457351 0.2030 BFGS: 275 16:08:03 -945.474569 0.2016 BFGS: 276 16:08:04 -945.491664 0.2003 BFGS: 277 16:08:05 -945.508636 0.1989 BFGS: 278 16:08:06 -945.525486 0.1975 BFGS: 279 16:08:07 -945.542212 0.1962 BFGS: 280 16:08:07 -945.558815 0.1948 BFGS: 281 16:08:09 -945.575295 0.1934 BFGS: 282 16:08:10 -945.591652 0.1921 BFGS: 283 16:08:11 -945.607886 0.1907 BFGS: 284 16:08:12 -945.623997 0.1893 BFGS: 285 16:08:13 -945.639985 0.1880 BFGS: 286 16:08:14 -945.655850 0.1866 BFGS: 287 16:08:14 -945.671592 0.1852 BFGS: 288 16:08:15 -945.687212 0.1838 BFGS: 289 16:08:17 -945.702708 0.1824 BFGS: 290 16:08:18 -945.718081 0.1810 BFGS: 291 16:08:19 -945.733331 0.1797 BFGS: 292 16:08:19 -945.748458 0.1783 BFGS: 293 16:08:21 -945.763462 0.1774 BFGS: 294 16:08:22 -945.778343 0.1768 BFGS: 295 16:08:22 -945.793101 0.1761 BFGS: 296 16:08:23 -945.807736 0.1754 BFGS: 297 16:08:24 -945.822248 0.1747 BFGS: 298 16:08:25 -945.836637 0.1740 BFGS: 299 16:08:26 -945.850902 0.1733 BFGS: 300 16:08:26 -945.865045 0.1726 BFGS: 301 16:08:27 -945.879064 0.1719 BFGS: 302 16:08:28 -945.892960 0.1712 BFGS: 303 16:08:29 -945.906733 0.1704 BFGS: 304 16:08:30 -945.920382 0.1697 BFGS: 305 16:08:31 -945.933908 0.1689 BFGS: 306 16:08:32 -945.947311 0.1681 BFGS: 307 16:08:33 -945.960591 0.1674 BFGS: 308 16:08:34 -945.973747 0.1666 BFGS: 309 16:08:35 -945.986779 0.1658 BFGS: 310 16:08:36 -945.999688 0.1650 BFGS: 311 16:08:37 -946.012474 0.1641 BFGS: 312 16:08:37 -946.025136 0.1633 BFGS: 313 16:08:37 -946.037675 0.1625 BFGS: 314 16:08:38 -946.050090 0.1616 BFGS: 315 16:08:39 -946.062381 0.1608 BFGS: 316 16:08:39 -946.074548 0.1599 BFGS: 317 16:08:40 -946.086592 0.1590 BFGS: 318 16:08:40 -946.098511 0.1581 BFGS: 319 16:08:41 -946.110307 0.1572 BFGS: 320 16:08:42 -946.121979 0.1563 BFGS: 321 16:08:43 -946.133527 0.1554 BFGS: 322 16:08:44 -946.144951 0.1545 BFGS: 323 16:08:44 -946.156251 0.1536 BFGS: 324 16:08:45 -946.167426 0.1526 BFGS: 325 16:08:45 -946.178478 0.1517 BFGS: 326 16:08:46 -946.189405 0.1507 BFGS: 327 16:08:46 -946.200207 0.1497 BFGS: 328 16:08:47 -946.210885 0.1487 BFGS: 329 16:08:47 -946.221439 0.1478 BFGS: 330 16:08:48 -946.231868 0.1468 BFGS: 331 16:08:48 -946.242173 0.1457 BFGS: 332 16:08:49 -946.252352 0.1447 BFGS: 333 16:08:49 -946.262407 0.1437 BFGS: 334 16:08:49 -946.272337 0.1426 BFGS: 335 16:08:49 -946.282142 0.1416 BFGS: 336 16:08:49 -946.291822 0.1405 BFGS: 337 16:08:50 -946.301377 0.1395 BFGS: 338 16:08:50 -946.310806 0.1384 BFGS: 339 16:08:51 -946.320111 0.1373 BFGS: 340 16:08:51 -946.329290 0.1362 BFGS: 341 16:08:52 -946.338343 0.1351 BFGS: 342 16:08:53 -946.347271 0.1339 BFGS: 343 16:08:54 -946.356073 0.1328 BFGS: 344 16:08:56 -946.364749 0.1317 BFGS: 345 16:08:58 -946.373300 0.1305 BFGS: 346 16:08:58 -946.381724 0.1294 BFGS: 347 16:08:59 -946.390022 0.1282 BFGS: 348 16:09:00 -946.398195 0.1270 BFGS: 349 16:09:01 -946.406240 0.1258 BFGS: 350 16:09:02 -946.414160 0.1246 BFGS: 351 16:09:03 -946.421953 0.1234 BFGS: 352 16:09:04 -946.429619 0.1221 BFGS: 353 16:09:04 -946.437158 0.1209 BFGS: 354 16:09:05 -946.444571 0.1196 BFGS: 355 16:09:05 -946.451857 0.1184 BFGS: 356 16:09:06 -946.459015 0.1171 BFGS: 357 16:09:06 -946.466000 0.0847 BFGS: 358 16:09:07 -946.470716 0.0886 BFGS: 359 16:09:07 -946.474915 0.1268 BFGS: 360 16:09:08 -946.478989 0.1400 BFGS: 361 16:09:09 -946.482878 0.1440 BFGS: 362 16:09:09 -946.486571 0.1442 BFGS: 363 16:09:10 -946.490080 0.1424 BFGS: 364 16:09:10 -946.493422 0.1392 BFGS: 365 16:09:10 -946.496608 0.1349 BFGS: 366 16:09:11 -946.499644 0.1297 BFGS: 367 16:09:11 -946.502534 0.1238 BFGS: 368 16:09:12 -946.505275 0.1171 BFGS: 369 16:09:13 -946.507863 0.1097 BFGS: 370 16:09:13 -946.510291 0.1017 BFGS: 371 16:09:14 -946.512551 0.0930 BFGS: 372 16:09:14 -946.514631 0.0837 BFGS: 373 16:09:15 -946.516519 0.0738 BFGS: 374 16:09:16 -946.518198 0.0632 BFGS: 375 16:09:16 -946.519651 0.0519 BFGS: 376 16:09:17 -946.520855 0.0397 BFGS: 377 16:09:17 -946.521784 0.0267 BFGS: 378 16:09:18 -946.522398 0.0136 BFGS: 379 16:09:18 -946.522619 0.0126 BFGS: 380 16:09:19 -946.522755 0.0122 BFGS: 381 16:09:19 -946.522936 0.0117 BFGS: 382 16:09:20 -946.522996 0.0112 BFGS: 383 16:09:21 -946.523031 0.0103 BFGS: 384 16:09:21 -946.523074 0.0084 BFGS: 385 16:09:22 -946.523143 0.0053 BFGS: 386 16:09:23 -946.523207 0.0050 BFGS: 387 16:09:23 -946.523242 0.0046 BFGS: 388 16:09:23 -946.523255 0.0041 BFGS: 389 16:09:23 -946.523264 0.0031 BFGS: 390 16:09:24 -946.523274 0.0029 BFGS: 391 16:09:24 -946.523281 0.0025 BFGS: 392 16:09:25 -946.523285 0.0015 BFGS: 393 16:09:25 -946.523288 0.0017 BFGS: 394 16:09:26 -946.523291 0.0016 BFGS: 395 16:09:26 -946.523294 0.0010 BFGS: 396 16:09:27 -946.523295 0.0009 BFGS: 397 16:09:27 -946.523296 0.0007 BFGS: 398 16:09:28 -946.523296 0.0005 BFGS: 399 16:09:28 -946.523296 0.0005 BFGS: 400 16:09:29 -946.523296 0.0005 BFGS: 401 16:09:29 -946.523296 0.0005 BFGS: 402 16:09:30 -946.523296 0.0004 BFGS: 403 16:09:30 -946.523297 0.0002 BFGS: 404 16:09:31 -946.523297 0.0003 BFGS: 405 16:09:31 -946.523297 0.0002 BFGS: 406 16:09:32 -946.523297 0.0002 BFGS: 407 16:09:32 -946.523297 0.0001 BFGS: 408 16:09:33 -946.523297 0.0001 BFGS: 409 16:09:33 -946.523297 0.0001 BFGS: 410 16:09:33 -946.523297 0.0001 BFGS: 411 16:09:34 -946.523297 0.0001 BFGS: 412 16:09:34 -946.523297 0.0001 BFGS: 413 16:09:35 -946.523297 0.0001 BFGS: 414 16:09:35 -946.523297 0.0001 BFGS: 415 16:09:36 -946.523297 0.0000 BFGS: 416 16:09:36 -946.523297 0.0000 BFGS: 417 16:09:37 -946.523297 0.0000 BFGS: 418 16:09:37 -946.523297 0.0000 BFGS: 419 16:09:38 -946.523297 0.0000 BFGS: 420 16:09:38 -946.523297 0.0000 BFGS: 421 16:09:39 -946.523297 0.0000 BFGS: 422 16:09:39 -946.523297 0.0000 BFGS: 423 16:09:40 -946.523297 0.0000 BFGS: 424 16:09:40 -946.523297 0.0000 BFGS: 425 16:09:41 -946.523297 0.0000 BFGS: 426 16:09:41 -946.523297 0.0000 BFGS: 427 16:09:41 -946.523297 0.0000 BFGS: 428 16:09:42 -946.523297 0.0000 Minimization converged after 428 steps. Maximum force component: 5.1232445111850245e-09 eV/Angstrom Maximum stress component: 7.462490197570518e-12 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 = [[1.06653258e-01 8.93346742e-01 1.44327803e-01] [1.06653258e-01 2.13306516e-01 1.44327803e-01] [7.86693484e-01 8.93346742e-01 1.44327803e-01] [8.93346742e-01 1.06653258e-01 8.55672197e-01] [2.13306516e-01 1.06653258e-01 8.55672197e-01] [8.93346742e-01 7.86693484e-01 8.55672197e-01] [7.73319925e-01 2.26680075e-01 4.77661137e-01] [7.73319925e-01 5.46639850e-01 4.77661137e-01] [4.53360150e-01 2.26680075e-01 4.77661137e-01] [5.60013409e-01 4.39986591e-01 1.89005530e-01] [8.79973183e-01 4.39986591e-01 1.89005530e-01] [5.60013409e-01 1.20026817e-01 1.89005530e-01] [4.39986591e-01 5.60013409e-01 8.10994470e-01] [4.39986591e-01 8.79973183e-01 8.10994470e-01] [1.20026817e-01 5.60013409e-01 8.10994470e-01] [2.26680075e-01 7.73319925e-01 5.22338863e-01] [5.46639850e-01 7.73319925e-01 5.22338863e-01] [2.26680075e-01 4.53360150e-01 5.22338863e-01] [1.44905593e-01 8.55094407e-01 9.00198853e-02] [1.44905593e-01 2.89811185e-01 9.00198853e-02] [7.10188815e-01 8.55094407e-01 9.00198853e-02] [8.55094407e-01 1.44905593e-01 9.09980115e-01] [2.89811185e-01 1.44905593e-01 9.09980115e-01] [8.55094407e-01 7.10188815e-01 9.09980115e-01] [8.11572259e-01 1.88427741e-01 4.23353219e-01] [8.11572259e-01 6.23144519e-01 4.23353219e-01] [3.76855481e-01 1.88427741e-01 4.23353219e-01] [5.21761074e-01 4.78238926e-01 2.43313448e-01] [9.56477852e-01 4.78238926e-01 2.43313448e-01] [5.21761074e-01 4.35221480e-02 2.43313448e-01] [4.78238926e-01 5.21761074e-01 7.56686552e-01] [4.78238926e-01 9.56477852e-01 7.56686552e-01] [4.35221480e-02 5.21761074e-01 7.56686552e-01] [1.88427741e-01 8.11572259e-01 5.76646781e-01] [6.23144519e-01 8.11572259e-01 5.76646781e-01] [1.88427741e-01 3.76855481e-01 5.76646781e-01] [7.00277122e-01 1.28390815e-01 1.54968860e-01] [8.71609185e-01 5.71886308e-01 1.54968860e-01] [4.28113692e-01 2.99722878e-01 1.54968860e-01] [1.28390815e-01 7.00277122e-01 8.45031140e-01] [5.71886308e-01 8.71609185e-01 8.45031140e-01] [2.99722878e-01 4.28113692e-01 8.45031140e-01] [3.66943789e-01 4.61724148e-01 4.88302194e-01] [5.38275852e-01 9.05219641e-01 4.88302194e-01] [9.47803589e-02 6.33056211e-01 4.88302194e-01] [7.95057481e-01 3.36104557e-02 1.78364473e-01] [2.38552974e-01 2.04942519e-01 1.78364473e-01] [9.66389544e-01 7.61447026e-01 1.78364473e-01] [3.36104557e-02 7.95057481e-01 8.21635527e-01] [2.04942519e-01 2.38552974e-01 8.21635527e-01] [7.61447026e-01 9.66389544e-01 8.21635527e-01] [4.61724148e-01 3.66943789e-01 5.11697806e-01] [9.05219641e-01 5.38275852e-01 5.11697806e-01] [6.33056211e-01 9.47803589e-02 5.11697806e-01] [2.99722878e-01 8.71609185e-01 8.45031140e-01] [1.28390815e-01 4.28113692e-01 8.45031140e-01] [5.71886308e-01 7.00277122e-01 8.45031140e-01] [8.71609185e-01 2.99722878e-01 1.54968860e-01] [4.28113692e-01 1.28390815e-01 1.54968860e-01] [7.00277122e-01 5.71886308e-01 1.54968860e-01] [9.66389544e-01 2.04942519e-01 1.78364473e-01] [7.95057481e-01 7.61447026e-01 1.78364473e-01] [2.38552974e-01 3.36104557e-02 1.78364473e-01] [5.38275852e-01 6.33056211e-01 4.88302194e-01] [9.47803589e-02 4.61724148e-01 4.88302194e-01] [3.66943789e-01 9.05219641e-01 4.88302194e-01] [6.33056211e-01 5.38275852e-01 5.11697806e-01] [4.61724148e-01 9.47803589e-02 5.11697806e-01] [9.05219641e-01 3.66943789e-01 5.11697806e-01] [2.04942519e-01 9.66389544e-01 8.21635527e-01] [7.61447026e-01 7.95057481e-01 8.21635527e-01] [3.36104557e-02 2.38552974e-01 8.21635527e-01] [6.09141546e-01 6.07180105e-02 1.01326702e-01] [9.39281989e-01 5.48423535e-01 1.01326702e-01] [4.51576465e-01 3.90858454e-01 1.01326702e-01] [6.07180105e-02 6.09141546e-01 8.98673298e-01] [5.48423535e-01 9.39281989e-01 8.98673298e-01] [3.90858454e-01 4.51576465e-01 8.98673298e-01] [2.75808212e-01 3.94051344e-01 4.34660035e-01] [6.05948656e-01 8.81756868e-01 4.34660035e-01] [1.18243132e-01 7.24191788e-01 4.34660035e-01] [7.27384677e-01 9.42474879e-01 2.32006632e-01] [2.15090202e-01 2.72615323e-01 2.32006632e-01] [5.75251211e-02 7.84909798e-01 2.32006632e-01] [9.42474879e-01 7.27384677e-01 7.67993368e-01] [2.72615323e-01 2.15090202e-01 7.67993368e-01] [7.84909798e-01 5.75251211e-02 7.67993368e-01] [3.94051344e-01 2.75808212e-01 5.65339965e-01] [8.81756868e-01 6.05948656e-01 5.65339965e-01] [7.24191788e-01 1.18243132e-01 5.65339965e-01] [3.90858454e-01 9.39281989e-01 8.98673298e-01] [6.07180105e-02 4.51576465e-01 8.98673298e-01] [5.48423535e-01 6.09141546e-01 8.98673298e-01] [9.39281989e-01 3.90858454e-01 1.01326702e-01] [4.51576465e-01 6.07180105e-02 1.01326702e-01] [6.09141546e-01 5.48423535e-01 1.01326702e-01] [5.75251211e-02 2.72615323e-01 2.32006632e-01] [7.27384677e-01 7.84909798e-01 2.32006632e-01] [2.15090202e-01 9.42474879e-01 2.32006632e-01] [6.05948656e-01 7.24191788e-01 4.34660035e-01] [1.18243132e-01 3.94051344e-01 4.34660035e-01] [2.75808212e-01 8.81756868e-01 4.34660035e-01] [7.24191788e-01 6.05948656e-01 5.65339965e-01] [3.94051344e-01 1.18243132e-01 5.65339965e-01] [8.81756868e-01 2.75808212e-01 5.65339965e-01] [2.72615323e-01 5.75251211e-02 7.67993368e-01] [7.84909798e-01 7.27384677e-01 7.67993368e-01] [9.42474879e-01 2.15090202e-01 7.67993368e-01] [6.25767788e-01 6.85525229e-01 6.80992374e-02] [3.14474771e-01 9.40242559e-01 6.80992374e-02] [5.97574411e-02 3.74232212e-01 6.80992374e-02] [6.85525229e-01 6.25767788e-01 9.31900763e-01] [9.40242559e-01 3.14474771e-01 9.31900763e-01] [3.74232212e-01 5.97574411e-02 9.31900763e-01] [2.92434454e-01 1.88585620e-02 4.01432571e-01] [9.81141438e-01 2.73575892e-01 4.01432571e-01] [7.26424108e-01 7.07565546e-01 4.01432571e-01] [3.52191895e-01 9.59101121e-01 2.65234096e-01] [6.06909226e-01 6.47808105e-01 2.65234096e-01] [4.08988791e-02 3.93090774e-01 2.65234096e-01] [9.59101121e-01 3.52191895e-01 7.34765904e-01] [6.47808105e-01 6.06909226e-01 7.34765904e-01] [3.93090774e-01 4.08988791e-02 7.34765904e-01] [1.88585620e-02 2.92434454e-01 5.98567429e-01] [2.73575892e-01 9.81141438e-01 5.98567429e-01] [7.07565546e-01 7.26424108e-01 5.98567429e-01] [3.74232212e-01 3.14474771e-01 9.31900763e-01] [6.85525229e-01 5.97574411e-02 9.31900763e-01] [9.40242559e-01 6.25767788e-01 9.31900763e-01] [3.14474771e-01 3.74232212e-01 6.80992374e-02] [5.97574411e-02 6.85525229e-01 6.80992374e-02] [6.25767788e-01 9.40242559e-01 6.80992374e-02] [4.08988791e-02 6.47808105e-01 2.65234096e-01] [3.52191895e-01 3.93090774e-01 2.65234096e-01] [6.06909226e-01 9.59101121e-01 2.65234096e-01] [9.81141438e-01 7.07565546e-01 4.01432571e-01] [7.26424108e-01 1.88585620e-02 4.01432571e-01] [2.92434454e-01 2.73575892e-01 4.01432571e-01] [7.07565546e-01 9.81141438e-01 5.98567429e-01] [1.88585620e-02 7.26424108e-01 5.98567429e-01] [2.73575892e-01 2.92434454e-01 5.98567429e-01] [6.47808105e-01 4.08988791e-02 7.34765904e-01] [3.93090774e-01 3.52191895e-01 7.34765904e-01] [9.59101121e-01 6.06909226e-01 7.34765904e-01] [4.89892116e-01 8.23899411e-01 3.20102217e-02] [1.76100589e-01 6.65992704e-01 3.20102217e-02] [3.34007296e-01 5.10107884e-01 3.20102217e-02] [8.23899411e-01 4.89892116e-01 9.67989778e-01] [6.65992704e-01 1.76100589e-01 9.67989778e-01] [5.10107884e-01 3.34007296e-01 9.67989778e-01] [1.56558782e-01 1.57232745e-01 3.65343555e-01] [8.42767255e-01 9.99326038e-01 3.65343555e-01] [6.73962315e-04 8.43441218e-01 3.65343555e-01] [4.90566078e-01 8.23225449e-01 3.01323112e-01] [3.32659371e-01 5.09433922e-01 3.01323112e-01] [1.76774551e-01 6.67340629e-01 3.01323112e-01] [8.23225449e-01 4.90566078e-01 6.98676888e-01] [5.09433922e-01 3.32659371e-01 6.98676888e-01] [6.67340629e-01 1.76774551e-01 6.98676888e-01] [1.57232745e-01 1.56558782e-01 6.34656445e-01] [9.99326038e-01 8.42767255e-01 6.34656445e-01] [8.43441218e-01 6.73962315e-04 6.34656445e-01] [5.10107884e-01 1.76100589e-01 9.67989778e-01] [8.23899411e-01 3.34007296e-01 9.67989778e-01] [6.65992704e-01 4.89892116e-01 9.67989778e-01] [1.76100589e-01 5.10107884e-01 3.20102217e-02] [3.34007296e-01 8.23899411e-01 3.20102217e-02] [4.89892116e-01 6.65992704e-01 3.20102217e-02] [1.76774551e-01 5.09433922e-01 3.01323112e-01] [4.90566078e-01 6.67340629e-01 3.01323112e-01] [3.32659371e-01 8.23225449e-01 3.01323112e-01] [8.42767255e-01 8.43441218e-01 3.65343555e-01] [6.73962315e-04 1.57232745e-01 3.65343555e-01] [1.56558782e-01 9.99326038e-01 3.65343555e-01] [8.43441218e-01 8.42767255e-01 6.34656445e-01] [1.57232745e-01 6.73962315e-04 6.34656445e-01] [9.99326038e-01 1.56558782e-01 6.34656445e-01] [5.09433922e-01 1.76774551e-01 6.98676888e-01] [6.67340629e-01 4.90566078e-01 6.98676888e-01] [8.23225449e-01 3.32659371e-01 6.98676888e-01]] cellpar = Cell([[10.168983022493189, -3.3295895361213516e-17, 2.4737892050592145e-37], [-5.084491511246594, 8.806597628131769, 9.184260117112252e-38], [-1.1913169606385415e-36, 3.7201887619041623e-37, 26.330282833563306]]) forces = [[-1.95134824e-09 1.12661143e-09 -3.03744608e-09] [-3.51788048e-25 -2.25322286e-09 -3.03744608e-09] [ 1.95134824e-09 1.12661143e-09 -3.03744608e-09] [ 1.95134824e-09 -1.12661143e-09 3.03744608e-09] [-1.95134824e-09 -1.12661143e-09 3.03744608e-09] [-1.11325046e-24 2.25322286e-09 3.03744608e-09] [-1.95134824e-09 1.12661143e-09 -3.03744608e-09] [ 4.36798102e-25 -2.25322286e-09 -3.03744608e-09] [ 1.95134824e-09 1.12661143e-09 -3.03744608e-09] [ 1.95134824e-09 -1.12661143e-09 3.03744608e-09] [-1.95134824e-09 -1.12661143e-09 3.03744608e-09] [ 5.02516304e-25 2.25322286e-09 3.03744608e-09] [-1.95134824e-09 1.12661143e-09 -3.03744608e-09] [ 6.99660152e-25 -2.25322286e-09 -3.03744608e-09] [ 1.95134824e-09 1.12661143e-09 -3.03744608e-09] [ 1.95134824e-09 -1.12661143e-09 3.03744608e-09] [-1.95134824e-09 -1.12661143e-09 3.03744608e-09] [ 3.28591010e-26 2.25322286e-09 3.03744608e-09] [-1.85920022e-10 1.07340975e-10 -1.41177351e-10] [ 4.73983742e-26 -2.14681950e-10 -1.41177351e-10] [ 1.85920022e-10 1.07340975e-10 -1.41177351e-10] [ 1.85920022e-10 -1.07340975e-10 1.41177351e-10] [-1.85920022e-10 -1.07340975e-10 1.41177351e-10] [-2.85573422e-26 2.14681950e-10 1.41177351e-10] [-1.85920022e-10 1.07340975e-10 -1.41177351e-10] [ 3.79778582e-26 -2.14681950e-10 -1.41177351e-10] [ 1.85920022e-10 1.07340975e-10 -1.41177351e-10] [ 1.85920022e-10 -1.07340975e-10 1.41177351e-10] [-1.85920022e-10 -1.07340975e-10 1.41177351e-10] [ 1.13087762e-26 2.14681950e-10 1.41177351e-10] [-1.85920022e-10 1.07340975e-10 -1.41177351e-10] [-9.58653208e-26 -2.14681950e-10 -1.41177351e-10] [ 1.85920022e-10 1.07340975e-10 -1.41177351e-10] [ 1.85920022e-10 -1.07340975e-10 1.41177351e-10] [-1.85920022e-10 -1.07340975e-10 1.41177351e-10] [ 5.35870485e-26 2.14681950e-10 1.41177351e-10] [ 4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [-1.88516658e-09 3.64386244e-09 -1.47852643e-09] [-2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 4.09826073e-09 1.89329069e-10 1.47852643e-09] [-1.88516658e-09 -3.64386244e-09 1.47852643e-09] [ 4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [-1.88516658e-09 3.64386244e-09 -1.47852643e-09] [-2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 4.09826073e-09 1.89329069e-10 1.47852643e-09] [-1.88516658e-09 -3.64386244e-09 1.47852643e-09] [ 4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [-1.88516658e-09 3.64386244e-09 -1.47852643e-09] [-2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 4.09826073e-09 1.89329069e-10 1.47852643e-09] [-1.88516658e-09 -3.64386244e-09 1.47852643e-09] [-4.09826073e-09 1.89329069e-10 1.47852643e-09] [ 1.88516658e-09 -3.64386244e-09 1.47852643e-09] [ 2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [ 1.88516658e-09 3.64386244e-09 -1.47852643e-09] [-4.09826073e-09 1.89329069e-10 1.47852643e-09] [ 1.88516658e-09 -3.64386244e-09 1.47852643e-09] [ 2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [ 1.88516658e-09 3.64386244e-09 -1.47852643e-09] [-4.09826073e-09 1.89329069e-10 1.47852643e-09] [ 1.88516658e-09 -3.64386244e-09 1.47852643e-09] [ 2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [ 1.88516658e-09 3.64386244e-09 -1.47852643e-09] [ 5.12324451e-09 1.05238531e-09 6.31316223e-10] [-3.47301467e-09 3.91066724e-09 6.31316223e-10] [-1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [-3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [ 5.12324451e-09 1.05238531e-09 6.31316223e-10] [-3.47301467e-09 3.91066724e-09 6.31316223e-10] [-1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [-3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [ 5.12324451e-09 1.05238531e-09 6.31316223e-10] [-3.47301467e-09 3.91066724e-09 6.31316223e-10] [-1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [-3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [-5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [ 3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [ 1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-5.12324451e-09 1.05238531e-09 6.31316223e-10] [ 3.47301467e-09 3.91066724e-09 6.31316223e-10] [-5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [ 3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [ 1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-5.12324451e-09 1.05238531e-09 6.31316223e-10] [ 3.47301467e-09 3.91066724e-09 6.31316223e-10] [-5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [ 3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [ 1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-5.12324451e-09 1.05238531e-09 6.31316223e-10] [ 3.47301467e-09 3.91066724e-09 6.31316223e-10] [-2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [ 2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [ 2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.94881571e-09 1.43057433e-09 1.84474577e-09] [ 2.71332157e-09 1.83846216e-09 1.84474577e-09] [-2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [ 2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [ 2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.94881571e-09 1.43057433e-09 1.84474577e-09] [ 2.71332157e-09 1.83846216e-09 1.84474577e-09] [-2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [ 2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [ 2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.94881571e-09 1.43057433e-09 1.84474577e-09] [ 2.71332157e-09 1.83846216e-09 1.84474577e-09] [ 2.94881571e-09 1.43057433e-09 1.84474577e-09] [-2.71332157e-09 1.83846216e-09 1.84474577e-09] [-2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [-2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [ 2.94881571e-09 1.43057433e-09 1.84474577e-09] [-2.71332157e-09 1.83846216e-09 1.84474577e-09] [-2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [-2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [ 2.94881571e-09 1.43057433e-09 1.84474577e-09] [-2.71332157e-09 1.83846216e-09 1.84474577e-09] [-2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [-2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [-2.41536443e-09 3.89421889e-09 1.32669829e-09] [-2.16481027e-09 -4.03887639e-09 1.32669829e-09] [ 4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [-2.16481027e-09 4.03887639e-09 -1.32669829e-09] [-2.41536443e-09 3.89421889e-09 1.32669829e-09] [-2.16481027e-09 -4.03887639e-09 1.32669829e-09] [ 4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [-2.16481027e-09 4.03887639e-09 -1.32669829e-09] [-2.41536443e-09 3.89421889e-09 1.32669829e-09] [-2.16481027e-09 -4.03887639e-09 1.32669829e-09] [ 4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [-2.16481027e-09 4.03887639e-09 -1.32669829e-09] [ 2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [ 2.16481027e-09 4.03887639e-09 -1.32669829e-09] [-4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 2.41536443e-09 3.89421889e-09 1.32669829e-09] [ 2.16481027e-09 -4.03887639e-09 1.32669829e-09] [ 2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [ 2.16481027e-09 4.03887639e-09 -1.32669829e-09] [-4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 2.41536443e-09 3.89421889e-09 1.32669829e-09] [ 2.16481027e-09 -4.03887639e-09 1.32669829e-09] [ 2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [ 2.16481027e-09 4.03887639e-09 -1.32669829e-09] [-4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 2.41536443e-09 3.89421889e-09 1.32669829e-09] [ 2.16481027e-09 -4.03887639e-09 1.32669829e-09]] stress = [-6.62971565e-12 -6.62971565e-12 -7.46249020e-12 -1.51200852e-32 -2.61887557e-32 8.99751662e-28] energy per atom = -5.25846276034599 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0