element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 17:39:27 -1637.734679 0.5070 BFGS: 1 17:39:29 -1637.766993 0.4727 BFGS: 2 17:39:31 -1637.965118 0.0949 BFGS: 3 17:39:33 -1637.971555 0.0871 BFGS: 4 17:39:35 -1637.987153 0.0473 BFGS: 5 17:39:37 -1637.987579 0.0444 BFGS: 6 17:39:40 -1637.987811 0.0432 BFGS: 7 17:39:43 -1637.988076 0.0423 BFGS: 8 17:39:45 -1637.988493 0.0417 BFGS: 9 17:39:47 -1637.989212 0.0414 BFGS: 10 17:39:49 -1637.990859 0.0413 BFGS: 11 17:39:50 -1637.994533 0.0415 BFGS: 12 17:39:52 -1637.998632 0.0475 BFGS: 13 17:39:54 -1638.003201 0.0551 BFGS: 14 17:39:55 -1638.008121 0.0609 BFGS: 15 17:39:57 -1638.013297 0.0657 BFGS: 16 17:40:00 -1638.018665 0.0697 BFGS: 17 17:40:04 -1638.024181 0.0732 BFGS: 18 17:40:05 -1638.029814 0.0762 BFGS: 19 17:40:07 -1638.035543 0.0790 BFGS: 20 17:40:08 -1638.041351 0.0816 BFGS: 21 17:40:12 -1638.047224 0.0839 BFGS: 22 17:40:15 -1638.053153 0.0861 BFGS: 23 17:40:18 -1638.059130 0.0882 BFGS: 24 17:40:20 -1638.065147 0.0902 BFGS: 25 17:40:22 -1638.071200 0.0921 BFGS: 26 17:40:23 -1638.077282 0.0939 BFGS: 27 17:40:25 -1638.083389 0.0957 BFGS: 28 17:40:27 -1638.089515 0.0974 BFGS: 29 17:40:29 -1638.095655 0.0991 BFGS: 30 17:40:31 -1638.101791 0.1008 BFGS: 31 17:40:33 -1638.107926 0.1026 BFGS: 32 17:40:35 -1638.114059 0.1043 BFGS: 33 17:40:37 -1638.120190 0.1060 BFGS: 34 17:40:38 -1638.126321 0.1077 BFGS: 35 17:40:40 -1638.132451 0.1095 BFGS: 36 17:40:42 -1638.138581 0.1112 BFGS: 37 17:40:44 -1638.144711 0.1129 BFGS: 38 17:40:45 -1638.150841 0.1147 BFGS: 39 17:40:47 -1638.156971 0.1164 BFGS: 40 17:40:49 -1638.163102 0.1181 BFGS: 41 17:40:51 -1638.169233 0.1199 BFGS: 42 17:40:53 -1638.175365 0.1216 BFGS: 43 17:40:56 -1638.181499 0.1234 BFGS: 44 17:40:58 -1638.187633 0.1251 BFGS: 45 17:40:59 -1638.193770 0.1269 BFGS: 46 17:41:01 -1638.199907 0.1286 BFGS: 47 17:41:03 -1638.206047 0.1304 BFGS: 48 17:41:05 -1638.212188 0.1321 BFGS: 49 17:41:06 -1638.218332 0.1339 BFGS: 50 17:41:07 -1638.224478 0.1356 BFGS: 51 17:41:10 -1638.230626 0.1374 BFGS: 52 17:41:12 -1638.236776 0.1392 BFGS: 53 17:41:14 -1638.242929 0.1409 BFGS: 54 17:41:17 -1638.249085 0.1427 BFGS: 55 17:41:19 -1638.255231 0.1444 BFGS: 56 17:41:21 -1638.261368 0.1462 BFGS: 57 17:41:23 -1638.267496 0.1479 BFGS: 58 17:41:25 -1638.273614 0.1497 BFGS: 59 17:41:27 -1638.279724 0.1514 BFGS: 60 17:41:29 -1638.285823 0.1531 BFGS: 61 17:41:31 -1638.291914 0.1549 BFGS: 62 17:41:33 -1638.297996 0.1566 BFGS: 63 17:41:36 -1638.304068 0.1584 BFGS: 64 17:41:38 -1638.310131 0.1602 BFGS: 65 17:41:40 -1638.316186 0.1619 BFGS: 66 17:41:41 -1638.322231 0.1637 BFGS: 67 17:41:43 -1638.328268 0.1655 BFGS: 68 17:41:45 -1638.334296 0.1672 BFGS: 69 17:41:47 -1638.340315 0.1690 BFGS: 70 17:41:50 -1638.346326 0.1708 BFGS: 71 17:41:53 -1638.352328 0.1725 BFGS: 72 17:41:54 -1638.358321 0.1743 BFGS: 73 17:41:57 -1638.364306 0.1761 BFGS: 74 17:42:00 -1638.370282 0.1779 BFGS: 75 17:42:03 -1638.376249 0.1797 BFGS: 76 17:42:05 -1638.382208 0.1815 BFGS: 77 17:42:07 -1638.388158 0.1833 BFGS: 78 17:42:09 -1638.394099 0.1851 BFGS: 79 17:42:11 -1638.400032 0.1868 BFGS: 80 17:42:13 -1638.405956 0.1886 BFGS: 81 17:42:14 -1638.411871 0.1904 BFGS: 82 17:42:16 -1638.417776 0.1922 BFGS: 83 17:42:18 -1638.423673 0.1940 BFGS: 84 17:42:20 -1638.429561 0.1958 BFGS: 85 17:42:22 -1638.435439 0.1977 BFGS: 86 17:42:24 -1638.441308 0.1995 BFGS: 87 17:42:26 -1638.447167 0.2013 BFGS: 88 17:42:28 -1638.453016 0.2031 BFGS: 89 17:42:30 -1638.458855 0.2049 BFGS: 90 17:42:32 -1638.464684 0.2067 BFGS: 91 17:42:34 -1638.470502 0.2085 BFGS: 92 17:42:36 -1638.476310 0.2103 BFGS: 93 17:42:38 -1638.482107 0.2122 BFGS: 94 17:42:40 -1638.487892 0.2140 BFGS: 95 17:42:42 -1638.493666 0.2158 BFGS: 96 17:42:44 -1638.499428 0.2176 BFGS: 97 17:42:46 -1638.505178 0.2194 BFGS: 98 17:42:47 -1638.510916 0.2213 BFGS: 99 17:42:49 -1638.516640 0.2231 BFGS: 100 17:42:51 -1638.522352 0.2249 BFGS: 101 17:42:52 -1638.528050 0.2267 BFGS: 102 17:42:54 -1638.533733 0.2285 BFGS: 103 17:42:57 -1638.539402 0.2304 BFGS: 104 17:42:58 -1638.545056 0.2322 BFGS: 105 17:43:00 -1638.550695 0.2340 BFGS: 106 17:43:02 -1638.556318 0.2358 BFGS: 107 17:43:04 -1638.561925 0.2377 BFGS: 108 17:43:06 -1638.567514 0.2395 BFGS: 109 17:43:07 -1638.573086 0.2413 BFGS: 110 17:43:09 -1638.578640 0.2431 BFGS: 111 17:43:11 -1638.584175 0.2450 BFGS: 112 17:43:12 -1638.589691 0.2468 BFGS: 113 17:43:14 -1638.595188 0.2486 BFGS: 114 17:43:15 -1638.600664 0.2504 BFGS: 115 17:43:17 -1638.606118 0.2522 BFGS: 116 17:43:19 -1638.611552 0.2541 BFGS: 117 17:43:21 -1638.616964 0.2559 BFGS: 118 17:43:23 -1638.622355 0.2577 BFGS: 119 17:43:26 -1638.627724 0.2595 BFGS: 120 17:43:28 -1638.633072 0.2613 BFGS: 121 17:43:31 -1638.638399 0.2632 BFGS: 122 17:43:34 -1638.643704 0.2650 BFGS: 123 17:43:38 -1638.648988 0.2668 BFGS: 124 17:43:40 -1638.654250 0.2686 BFGS: 125 17:43:42 -1638.659491 0.2704 BFGS: 126 17:43:44 -1638.664711 0.2723 BFGS: 127 17:43:46 -1638.669909 0.2741 BFGS: 128 17:43:48 -1638.675078 0.2759 BFGS: 129 17:43:50 -1638.680206 0.2777 BFGS: 130 17:43:52 -1638.685298 0.2794 BFGS: 131 17:43:54 -1638.690353 0.2811 BFGS: 132 17:43:56 -1638.695370 0.2828 BFGS: 133 17:43:58 -1638.700349 0.2844 BFGS: 134 17:44:00 -1638.705288 0.2861 BFGS: 135 17:44:03 -1638.710189 0.2877 BFGS: 136 17:44:05 -1638.715050 0.2894 BFGS: 137 17:44:06 -1638.719873 0.2910 BFGS: 138 17:44:08 -1638.724656 0.2926 BFGS: 139 17:44:10 -1638.729400 0.2942 BFGS: 140 17:44:12 -1638.734106 0.2958 BFGS: 141 17:44:13 -1638.738773 0.2975 BFGS: 142 17:44:14 -1638.743402 0.2991 BFGS: 143 17:44:16 -1638.747994 0.3007 BFGS: 144 17:44:17 -1638.752548 0.3023 BFGS: 145 17:44:19 -1638.757066 0.3039 BFGS: 146 17:44:22 -1638.761548 0.3055 BFGS: 147 17:44:25 -1638.765994 0.3071 BFGS: 148 17:44:27 -1638.770404 0.3087 BFGS: 149 17:44:30 -1638.774780 0.3103 BFGS: 150 17:44:32 -1638.779121 0.3119 BFGS: 151 17:44:35 -1638.783428 0.3135 BFGS: 152 17:44:38 -1638.787702 0.3150 BFGS: 153 17:44:39 -1638.791943 0.3166 BFGS: 154 17:44:41 -1638.796152 0.3182 BFGS: 155 17:44:43 -1638.800328 0.3198 BFGS: 156 17:44:45 -1638.804474 0.3214 BFGS: 157 17:44:48 -1638.808589 0.3229 BFGS: 158 17:44:50 -1638.812673 0.3245 BFGS: 159 17:44:53 -1638.816728 0.3261 BFGS: 160 17:44:55 -1638.820753 0.3276 BFGS: 161 17:44:57 -1638.824749 0.3292 BFGS: 162 17:44:58 -1638.828718 0.3308 BFGS: 163 17:44:59 -1638.832658 0.3323 BFGS: 164 17:45:01 -1638.836572 0.3339 BFGS: 165 17:45:02 -1638.840458 0.3355 BFGS: 166 17:45:03 -1638.844319 0.3370 BFGS: 167 17:45:05 -1638.848153 0.3386 BFGS: 168 17:45:06 -1638.851963 0.3401 BFGS: 169 17:45:07 -1638.855748 0.3417 BFGS: 170 17:45:09 -1638.859509 0.3432 BFGS: 171 17:45:10 -1638.863246 0.3447 BFGS: 172 17:45:11 -1638.866959 0.3463 BFGS: 173 17:45:14 -1638.870650 0.3478 BFGS: 174 17:45:15 -1638.874319 0.3494 BFGS: 175 17:45:18 -1638.877966 0.3509 BFGS: 176 17:45:20 -1638.881591 0.3524 BFGS: 177 17:45:22 -1638.885195 0.3540 BFGS: 178 17:45:24 -1638.888779 0.3555 BFGS: 179 17:45:27 -1638.892343 0.3570 BFGS: 180 17:45:28 -1638.895887 0.3585 BFGS: 181 17:45:31 -1638.899412 0.3601 BFGS: 182 17:45:33 -1638.902918 0.3616 BFGS: 183 17:45:35 -1638.906405 0.3631 BFGS: 184 17:45:38 -1638.909875 0.3646 BFGS: 185 17:45:40 -1638.913327 0.3661 BFGS: 186 17:45:43 -1638.916762 0.3677 BFGS: 187 17:45:44 -1638.920180 0.3692 BFGS: 188 17:45:46 -1638.923582 0.3707 BFGS: 189 17:45:48 -1638.926967 0.3722 BFGS: 190 17:45:49 -1638.930337 0.3737 BFGS: 191 17:45:52 -1638.933692 0.3752 BFGS: 192 17:45:54 -1638.937031 0.3767 BFGS: 193 17:45:56 -1638.940356 0.3782 BFGS: 194 17:45:57 -1638.943666 0.3797 BFGS: 195 17:45:59 -1638.946963 0.3812 BFGS: 196 17:46:00 -1638.950246 0.3827 BFGS: 197 17:46:02 -1638.953515 0.3842 BFGS: 198 17:46:03 -1638.956772 0.3858 BFGS: 199 17:46:05 -1638.960015 0.3873 BFGS: 200 17:46:07 -1638.963246 0.3888 BFGS: 201 17:46:08 -1638.966465 0.3903 BFGS: 202 17:46:10 -1638.969672 0.3918 BFGS: 203 17:46:13 -1638.972867 0.3933 BFGS: 204 17:46:16 -1638.976051 0.3948 BFGS: 205 17:46:18 -1638.979224 0.3963 BFGS: 206 17:46:21 -1638.982386 0.3978 BFGS: 207 17:46:23 -1638.985537 0.3993 BFGS: 208 17:46:24 -1638.988677 0.4008 BFGS: 209 17:46:26 -1638.991807 0.4023 BFGS: 210 17:46:27 -1638.994927 0.4038 BFGS: 211 17:46:28 -1638.998037 0.4053 BFGS: 212 17:46:30 -1639.001138 0.4068 BFGS: 213 17:46:32 -1639.004228 0.4083 BFGS: 214 17:46:34 -1639.007310 0.4098 BFGS: 215 17:46:36 -1639.010382 0.4113 BFGS: 216 17:46:39 -1639.013444 0.4128 BFGS: 217 17:46:41 -1639.016498 0.4143 BFGS: 218 17:46:43 -1639.019543 0.4158 BFGS: 219 17:46:44 -1639.022579 0.4173 BFGS: 220 17:46:46 -1639.025607 0.4188 BFGS: 221 17:46:48 -1639.028626 0.4203 BFGS: 222 17:46:51 -1639.031636 0.4218 BFGS: 223 17:46:52 -1639.034638 0.4233 BFGS: 224 17:46:54 -1639.037631 0.4248 BFGS: 225 17:46:56 -1639.040616 0.4264 BFGS: 226 17:46:59 -1639.043592 0.4279 BFGS: 227 17:47:00 -1639.046560 0.4294 BFGS: 228 17:47:03 -1639.049519 0.4309 BFGS: 229 17:47:05 -1639.052470 0.4324 BFGS: 230 17:47:08 -1639.055412 0.4339 BFGS: 231 17:47:11 -1639.058345 0.4355 BFGS: 232 17:47:13 -1639.061269 0.4370 BFGS: 233 17:47:15 -1639.064185 0.4385 BFGS: 234 17:47:17 -1639.067091 0.4400 BFGS: 235 17:47:20 -1639.069987 0.4416 BFGS: 236 17:47:22 -1639.072873 0.4431 BFGS: 237 17:47:24 -1639.075750 0.4446 BFGS: 238 17:47:25 -1639.078615 0.4462 BFGS: 239 17:47:27 -1639.081469 0.4477 BFGS: 240 17:47:29 -1639.084312 0.4493 BFGS: 241 17:47:31 -1639.087141 0.4508 BFGS: 242 17:47:34 -1639.089957 0.4523 BFGS: 243 17:47:36 -1639.092759 0.4539 BFGS: 244 17:47:37 -1639.095545 0.4555 BFGS: 245 17:47:39 -1639.098315 0.4570 BFGS: 246 17:47:41 -1639.101067 0.4586 BFGS: 247 17:47:42 -1639.103802 0.4601 BFGS: 248 17:47:44 -1639.106518 0.4617 BFGS: 249 17:47:45 -1639.109215 0.4633 BFGS: 250 17:47:47 -1639.111892 0.4649 BFGS: 251 17:47:50 -1639.114550 0.4664 BFGS: 252 17:47:52 -1639.117187 0.4680 BFGS: 253 17:47:54 -1639.119805 0.4696 BFGS: 254 17:47:55 -1639.122403 0.4712 BFGS: 255 17:47:57 -1639.124982 0.4728 BFGS: 256 17:47:59 -1639.127543 0.4744 BFGS: 257 17:48:01 -1639.130086 0.4760 BFGS: 258 17:48:02 -1639.132613 0.4776 BFGS: 259 17:48:04 -1639.135126 0.4791 BFGS: 260 17:48:06 -1639.137626 0.4807 BFGS: 261 17:48:07 -1639.140115 0.4823 BFGS: 262 17:48:09 -1639.142595 0.4839 BFGS: 263 17:48:11 -1639.145069 0.4854 BFGS: 264 17:48:13 -1639.147539 0.4870 BFGS: 265 17:48:15 -1639.150006 0.4886 BFGS: 266 17:48:17 -1639.152469 0.4901 BFGS: 267 17:48:19 -1639.154930 0.4917 BFGS: 268 17:48:21 -1639.157387 0.4932 BFGS: 269 17:48:24 -1639.159841 0.4947 BFGS: 270 17:48:26 -1639.162292 0.4962 BFGS: 271 17:48:28 -1639.164740 0.4978 BFGS: 272 17:48:30 -1639.167185 0.4993 BFGS: 273 17:48:33 -1639.169628 0.5008 BFGS: 274 17:48:35 -1639.172070 0.5023 BFGS: 275 17:48:38 -1639.174510 0.5038 BFGS: 276 17:48:40 -1639.176949 0.5053 BFGS: 277 17:48:43 -1639.179388 0.5068 BFGS: 278 17:48:45 -1639.181828 0.5083 BFGS: 279 17:48:47 -1639.184268 0.5098 BFGS: 280 17:48:50 -1639.186710 0.5112 BFGS: 281 17:48:53 -1639.189156 0.5127 BFGS: 282 17:48:55 -1639.191604 0.5142 BFGS: 283 17:48:57 -1639.194058 0.5156 BFGS: 284 17:49:00 -1639.196518 0.5170 BFGS: 285 17:49:02 -1639.198985 0.5185 BFGS: 286 17:49:04 -1639.201460 0.5199 BFGS: 287 17:49:06 -1639.203944 0.5213 BFGS: 288 17:49:08 -1639.206439 0.5227 BFGS: 289 17:49:10 -1639.208947 0.5241 BFGS: 290 17:49:12 -1639.211468 0.5255 BFGS: 291 17:49:13 -1639.214005 0.5268 BFGS: 292 17:49:14 -1639.216558 0.5282 BFGS: 293 17:49:16 -1639.219129 0.5295 BFGS: 294 17:49:17 -1639.221721 0.5308 BFGS: 295 17:49:18 -1639.224335 0.5321 BFGS: 296 17:49:20 -1639.226972 0.5334 BFGS: 297 17:49:22 -1639.229634 0.5347 BFGS: 298 17:49:23 -1639.232323 0.5359 BFGS: 299 17:49:24 -1639.235041 0.5371 BFGS: 300 17:49:26 -1639.237790 0.5383 BFGS: 301 17:49:27 -1639.240571 0.5395 BFGS: 302 17:49:29 -1639.243387 0.5407 BFGS: 303 17:49:30 -1639.246239 0.5418 BFGS: 304 17:49:32 -1639.249129 0.5430 BFGS: 305 17:49:33 -1639.252052 0.5441 BFGS: 306 17:49:35 -1639.255133 0.5450 BFGS: 307 17:49:37 -1639.258433 0.5458 BFGS: 308 17:49:39 -1639.261937 0.5464 BFGS: 309 17:49:41 -1639.265632 0.5470 BFGS: 310 17:49:44 -1639.269507 0.5474 BFGS: 311 17:49:47 -1639.273554 0.5477 BFGS: 312 17:49:49 -1639.277765 0.5480 BFGS: 313 17:49:51 -1639.282132 0.5482 BFGS: 314 17:49:53 -1639.286644 0.5483 BFGS: 315 17:49:55 -1639.291375 0.5482 BFGS: 316 17:49:57 -1639.296357 0.5484 BFGS: 317 17:49:59 -1639.301581 0.5490 BFGS: 318 17:50:01 -1639.307034 0.5496 BFGS: 319 17:50:03 -1639.312706 0.5502 BFGS: 320 17:50:05 -1639.318586 0.5507 BFGS: 321 17:50:07 -1639.324664 0.5512 BFGS: 322 17:50:09 -1639.330929 0.5517 BFGS: 323 17:50:10 -1639.337373 0.5521 BFGS: 324 17:50:12 -1639.343986 0.5525 BFGS: 325 17:50:13 -1639.350759 0.5529 BFGS: 326 17:50:15 -1639.357683 0.5532 BFGS: 327 17:50:16 -1639.364752 0.5535 BFGS: 328 17:50:18 -1639.371956 0.5537 BFGS: 329 17:50:19 -1639.379289 0.5540 BFGS: 330 17:50:21 -1639.386744 0.5541 BFGS: 331 17:50:22 -1639.394313 0.5543 BFGS: 332 17:50:24 -1639.401990 0.5544 BFGS: 333 17:50:25 -1639.409767 0.5544 BFGS: 334 17:50:27 -1639.417625 0.5545 BFGS: 335 17:50:28 -1639.425547 0.5545 BFGS: 336 17:50:30 -1639.433517 0.5544 BFGS: 337 17:50:31 -1639.441519 0.5544 BFGS: 338 17:50:33 -1639.449539 0.5543 BFGS: 339 17:50:35 -1639.457564 0.5542 BFGS: 340 17:50:36 -1639.465581 0.5540 BFGS: 341 17:50:37 -1639.473580 0.5539 BFGS: 342 17:50:39 -1639.481549 0.5537 BFGS: 343 17:50:41 -1639.489479 0.5534 BFGS: 344 17:50:43 -1639.497362 0.5532 BFGS: 345 17:50:45 -1639.505190 0.5529 BFGS: 346 17:50:47 -1639.512955 0.5526 BFGS: 347 17:50:49 -1639.520651 0.5523 BFGS: 348 17:50:50 -1639.528274 0.5519 BFGS: 349 17:50:52 -1639.535817 0.5516 BFGS: 350 17:50:54 -1639.543277 0.5512 BFGS: 351 17:50:56 -1639.550650 0.5507 BFGS: 352 17:50:59 -1639.557932 0.5503 BFGS: 353 17:51:01 -1639.565121 0.5498 BFGS: 354 17:51:04 -1639.572214 0.5493 BFGS: 355 17:51:06 -1639.579209 0.5488 BFGS: 356 17:51:08 -1639.586105 0.5482 BFGS: 357 17:51:10 -1639.592905 0.5477 BFGS: 358 17:51:12 -1639.599619 0.5471 BFGS: 359 17:51:14 -1639.606242 0.5464 BFGS: 360 17:51:15 -1639.612771 0.5458 BFGS: 361 17:51:16 -1639.619204 0.5451 BFGS: 362 17:51:18 -1639.625539 0.5444 BFGS: 363 17:51:19 -1639.631774 0.5437 BFGS: 364 17:51:20 -1639.637909 0.5429 BFGS: 365 17:51:22 -1639.643941 0.5422 BFGS: 366 17:51:23 -1639.649872 0.5414 BFGS: 367 17:51:24 -1639.655700 0.5406 BFGS: 368 17:51:26 -1639.661425 0.5397 BFGS: 369 17:51:28 -1639.667048 0.5389 BFGS: 370 17:51:29 -1639.672569 0.5380 BFGS: 371 17:51:30 -1639.677988 0.5371 BFGS: 372 17:51:32 -1639.683306 0.5362 BFGS: 373 17:51:33 -1639.688523 0.5352 BFGS: 374 17:51:35 -1639.693641 0.5343 BFGS: 375 17:51:37 -1639.698660 0.5333 BFGS: 376 17:51:38 -1639.703582 0.5323 BFGS: 377 17:51:40 -1639.708406 0.5312 BFGS: 378 17:51:42 -1639.713135 0.5302 BFGS: 379 17:51:43 -1639.717768 0.5291 BFGS: 380 17:51:44 -1639.722308 0.5280 BFGS: 381 17:51:45 -1639.726754 0.5269 BFGS: 382 17:51:47 -1639.731109 0.5258 BFGS: 383 17:51:48 -1639.735373 0.5246 BFGS: 384 17:51:49 -1639.739548 0.5235 BFGS: 385 17:51:51 -1639.743633 0.5223 BFGS: 386 17:51:52 -1639.747631 0.5210 BFGS: 387 17:51:54 -1639.751543 0.5198 BFGS: 388 17:51:56 -1639.755368 0.5185 BFGS: 389 17:51:57 -1639.759109 0.5173 BFGS: 390 17:51:58 -1639.762767 0.5160 BFGS: 391 17:52:00 -1639.766342 0.5146 BFGS: 392 17:52:01 -1639.769835 0.5133 BFGS: 393 17:52:03 -1639.773247 0.5119 BFGS: 394 17:52:04 -1639.776579 0.5105 BFGS: 395 17:52:04 -1639.779832 0.5091 BFGS: 396 17:52:05 -1639.783006 0.5077 BFGS: 397 17:52:06 -1639.786102 0.5062 BFGS: 398 17:52:06 -1639.789121 0.5047 BFGS: 399 17:52:07 -1639.792064 0.5032 BFGS: 400 17:52:08 -1639.794931 0.5017 BFGS: 401 17:52:09 -1639.797722 0.5001 BFGS: 402 17:52:10 -1639.800438 0.4986 BFGS: 403 17:52:11 -1639.803080 0.4970 BFGS: 404 17:52:12 -1639.805649 0.4953 BFGS: 405 17:52:13 -1639.808143 0.4937 BFGS: 406 17:52:14 -1639.810565 0.4920 BFGS: 407 17:52:17 -1639.812914 0.4903 BFGS: 408 17:52:18 -1639.815190 0.4886 BFGS: 409 17:52:19 -1639.817393 0.4868 BFGS: 410 17:52:20 -1639.819525 0.4850 BFGS: 411 17:52:22 -1639.821584 0.4832 BFGS: 412 17:52:23 -1639.823571 0.4814 BFGS: 413 17:52:24 -1639.825486 0.4795 BFGS: 414 17:52:25 -1639.827329 0.4776 BFGS: 415 17:52:26 -1639.829099 0.4757 BFGS: 416 17:52:27 -1639.830796 0.4737 BFGS: 417 17:52:30 -1639.832421 0.4717 BFGS: 418 17:52:31 -1639.833973 0.4697 BFGS: 419 17:52:31 -1639.835450 0.4676 BFGS: 420 17:52:32 -1639.836854 0.4655 BFGS: 421 17:52:33 -1639.838183 0.4634 BFGS: 422 17:52:34 -1639.839437 0.4613 BFGS: 423 17:52:35 -1639.840615 0.4591 BFGS: 424 17:52:36 -1639.841717 0.4568 BFGS: 425 17:52:38 -1639.842740 0.4546 BFGS: 426 17:52:39 -1639.843686 0.4522 BFGS: 427 17:52:40 -1639.844551 0.4499 BFGS: 428 17:52:41 -1639.845336 0.4475 BFGS: 429 17:52:42 -1639.846039 0.4450 BFGS: 430 17:52:43 -1639.846658 0.4425 BFGS: 431 17:52:44 -1639.847192 0.4399 BFGS: 432 17:52:45 -1639.847638 0.4373 BFGS: 433 17:52:45 -1639.847995 0.4346 BFGS: 434 17:52:47 -1639.848260 0.4318 BFGS: 435 17:52:48 -1639.848399 0.4298 BFGS: 436 17:52:49 -1639.848472 0.4286 BFGS: 437 17:52:50 -1639.848529 0.4280 BFGS: 438 17:52:51 -1639.848627 0.4277 BFGS: 439 17:52:52 -1639.848711 0.4283 BFGS: 440 17:52:54 -1639.848761 0.4293 BFGS: 441 17:52:55 -1639.848779 0.4300 BFGS: 442 17:52:56 -1639.848789 0.4303 BFGS: 443 17:52:57 -1639.848793 0.4305 BFGS: 444 17:52:58 -1639.848797 0.4306 BFGS: 445 17:52:59 -1639.848799 0.4305 BFGS: 446 17:53:00 -1639.848800 0.4305 BFGS: 447 17:53:01 -1639.848801 0.4304 BFGS: 448 17:53:02 -1639.848801 0.4303 BFGS: 449 17:53:03 -1639.848801 0.4303 BFGS: 450 17:53:04 -1639.848801 0.4303 BFGS: 451 17:53:05 -1639.848801 0.4303 BFGS: 452 17:53:06 -1639.848801 0.4303 BFGS: 453 17:53:07 -1639.848802 0.4303 BFGS: 454 17:53:09 -1639.848802 0.4303 BFGS: 455 17:53:10 -1639.848803 0.4303 BFGS: 456 17:53:12 -1639.848805 0.4304 BFGS: 457 17:53:13 -1639.848810 0.4304 BFGS: 458 17:53:14 -1639.848823 0.4306 BFGS: 459 17:53:15 -1639.848859 0.4308 BFGS: 460 17:53:16 -1639.848952 0.4311 BFGS: 461 17:53:17 -1639.849195 0.4315 BFGS: 462 17:53:18 -1639.849830 0.4321 BFGS: 463 17:53:19 -1639.851489 0.4325 BFGS: 464 17:53:20 -1639.855798 0.4321 BFGS: 465 17:53:21 -1639.866841 0.4281 BFGS: 466 17:53:22 -1639.884170 0.4199 BFGS: 467 17:53:23 -1639.902139 0.4105 BFGS: 468 17:53:24 -1639.920686 0.4008 BFGS: 469 17:53:25 -1639.939463 0.3908 BFGS: 470 17:53:26 -1639.958249 0.3809 BFGS: 471 17:53:27 -1639.976900 0.3711 BFGS: 472 17:53:28 -1639.995319 0.3613 BFGS: 473 17:53:28 -1640.013439 0.3517 BFGS: 474 17:53:29 -1640.031219 0.3422 BFGS: 475 17:53:31 -1640.048628 0.3329 BFGS: 476 17:53:32 -1640.065649 0.3237 BFGS: 477 17:53:33 -1640.082271 0.3146 BFGS: 478 17:53:34 -1640.098488 0.3056 BFGS: 479 17:53:36 -1640.114303 0.2967 BFGS: 480 17:53:37 -1640.129714 0.2879 BFGS: 481 17:53:38 -1640.144721 0.2792 BFGS: 482 17:53:39 -1640.159329 0.2706 BFGS: 483 17:53:40 -1640.173541 0.2620 BFGS: 484 17:53:41 -1640.187363 0.2536 BFGS: 485 17:53:42 -1640.200801 0.2452 BFGS: 486 17:53:43 -1640.213860 0.2368 BFGS: 487 17:53:44 -1640.226545 0.2285 BFGS: 488 17:53:45 -1640.238862 0.2203 BFGS: 489 17:53:46 -1640.250813 0.2121 BFGS: 490 17:53:46 -1640.262400 0.2039 BFGS: 491 17:53:47 -1640.273626 0.1957 BFGS: 492 17:53:48 -1640.284492 0.1876 BFGS: 493 17:53:49 -1640.294998 0.1795 BFGS: 494 17:53:49 -1640.305142 0.1714 BFGS: 495 17:53:50 -1640.314923 0.1632 BFGS: 496 17:53:51 -1640.324338 0.1551 BFGS: 497 17:53:52 -1640.333383 0.1470 BFGS: 498 17:53:53 -1640.342055 0.1389 BFGS: 499 17:53:54 -1640.350343 0.1307 BFGS: 500 17:53:54 -1640.358239 0.1225 BFGS: 501 17:53:55 -1640.365734 0.1143 BFGS: 502 17:53:57 -1640.372817 0.1061 BFGS: 503 17:53:59 -1640.379478 0.0978 BFGS: 504 17:53:59 -1640.385702 0.0895 BFGS: 505 17:54:00 -1640.391475 0.0811 BFGS: 506 17:54:01 -1640.396778 0.0727 BFGS: 507 17:54:02 -1640.401591 0.0642 BFGS: 508 17:54:03 -1640.405894 0.0557 BFGS: 509 17:54:03 -1640.409663 0.0470 BFGS: 510 17:54:04 -1640.412872 0.0383 BFGS: 511 17:54:05 -1640.415490 0.0296 BFGS: 512 17:54:06 -1640.417484 0.0207 BFGS: 513 17:54:07 -1640.418814 0.0117 BFGS: 514 17:54:08 -1640.419428 0.0026 BFGS: 515 17:54:08 -1640.419463 0.0002 BFGS: 516 17:54:09 -1640.419463 0.0001 BFGS: 517 17:54:10 -1640.419463 0.0000 BFGS: 518 17:54:11 -1640.419463 0.0000 BFGS: 519 17:54:12 -1640.419463 0.0000 BFGS: 520 17:54:13 -1640.419463 0.0000 BFGS: 521 17:54:14 -1640.419463 0.0000 BFGS: 522 17:54:15 -1640.419463 0.0000 BFGS: 523 17:54:15 -1640.419463 0.0000 Minimization converged after 523 steps. Maximum force component: 5.302507975029289e-09 eV/Angstrom Maximum stress component: 2.546739987452031e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 5.09435376e-02 7.47623418e-01] [3.84003647e-34 9.49056462e-01 7.47623418e-01] [0.00000000e+00 5.09435376e-02 2.52376582e-01] [2.17567695e-33 9.49056462e-01 2.52376582e-01] [7.47623418e-01 1.00000000e+00 5.09435376e-02] [7.47623418e-01 1.00000000e+00 9.49056462e-01] [2.52376582e-01 1.00000000e+00 5.09435376e-02] [2.52376582e-01 1.00000000e+00 9.49056462e-01] [5.09435376e-02 7.47623418e-01 0.00000000e+00] [9.49056462e-01 7.47623418e-01 3.82773933e-34] [5.09435376e-02 2.52376582e-01 0.00000000e+00] [9.49056462e-01 2.52376582e-01 2.17650197e-33] [0.00000000e+00 5.50943538e-01 2.47623418e-01] [0.00000000e+00 4.49056462e-01 2.47623418e-01] [0.00000000e+00 5.50943538e-01 7.52376582e-01] [2.44615596e-33 4.49056462e-01 7.52376582e-01] [7.47623418e-01 5.00000000e-01 5.50943538e-01] [7.47623418e-01 5.00000000e-01 4.49056462e-01] [2.52376582e-01 5.00000000e-01 5.50943538e-01] [2.52376582e-01 5.00000000e-01 4.49056462e-01] [5.09435376e-02 2.47623418e-01 5.00000000e-01] [9.49056462e-01 2.47623418e-01 5.00000000e-01] [5.09435376e-02 7.52376582e-01 5.00000000e-01] [9.49056462e-01 7.52376582e-01 5.00000000e-01] [5.00000000e-01 5.09435376e-02 2.47623418e-01] [5.00000000e-01 9.49056462e-01 2.47623418e-01] [5.00000000e-01 5.09435376e-02 7.52376582e-01] [5.00000000e-01 9.49056462e-01 7.52376582e-01] [2.47623418e-01 1.00000000e+00 5.50943538e-01] [2.47623418e-01 1.00000000e+00 4.49056462e-01] [7.52376582e-01 1.00000000e+00 5.50943538e-01] [7.52376582e-01 1.00000000e+00 4.49056462e-01] [5.50943538e-01 7.47623418e-01 5.00000000e-01] [4.49056462e-01 7.47623418e-01 5.00000000e-01] [5.50943538e-01 2.52376582e-01 5.00000000e-01] [4.49056462e-01 2.52376582e-01 5.00000000e-01] [5.00000000e-01 5.50943538e-01 7.47623418e-01] [5.00000000e-01 4.49056462e-01 7.47623418e-01] [5.00000000e-01 5.50943538e-01 2.52376582e-01] [5.00000000e-01 4.49056462e-01 2.52376582e-01] [2.47623418e-01 5.00000000e-01 5.09435376e-02] [2.47623418e-01 5.00000000e-01 9.49056462e-01] [7.52376582e-01 5.00000000e-01 5.09435376e-02] [7.52376582e-01 5.00000000e-01 9.49056462e-01] [5.50943538e-01 2.47623418e-01 0.00000000e+00] [4.49056462e-01 2.47623418e-01 3.82752758e-34] [5.50943538e-01 7.52376582e-01 0.00000000e+00] [4.49056462e-01 7.52376582e-01 2.17648438e-33] [6.03201597e-01 7.80261919e-01 5.85063651e-01] [3.96798403e-01 2.19738081e-01 5.85063651e-01] [3.96798403e-01 7.80261919e-01 4.14936349e-01] [6.03201597e-01 2.19738081e-01 4.14936349e-01] [5.85063651e-01 6.03201597e-01 7.80261919e-01] [5.85063651e-01 3.96798403e-01 2.19738081e-01] [4.14936349e-01 3.96798403e-01 7.80261919e-01] [4.14936349e-01 6.03201597e-01 2.19738081e-01] [7.80261919e-01 5.85063651e-01 6.03201597e-01] [2.19738081e-01 5.85063651e-01 3.96798403e-01] [7.80261919e-01 4.14936349e-01 3.96798403e-01] [2.19738081e-01 4.14936349e-01 6.03201597e-01] [6.03201597e-01 2.80261919e-01 8.50636512e-02] [3.96798403e-01 7.19738081e-01 8.50636512e-02] [3.96798403e-01 2.80261919e-01 9.14936349e-01] [6.03201597e-01 7.19738081e-01 9.14936349e-01] [5.85063651e-01 1.03201597e-01 2.80261919e-01] [5.85063651e-01 8.96798403e-01 7.19738081e-01] [4.14936349e-01 8.96798403e-01 2.80261919e-01] [4.14936349e-01 1.03201597e-01 7.19738081e-01] [7.80261919e-01 8.50636512e-02 1.03201597e-01] [2.19738081e-01 8.50636512e-02 8.96798403e-01] [7.80261919e-01 9.14936349e-01 8.96798403e-01] [2.19738081e-01 9.14936349e-01 1.03201597e-01] [1.03201597e-01 7.80261919e-01 8.50636512e-02] [8.96798403e-01 2.19738081e-01 8.50636512e-02] [8.96798403e-01 7.80261919e-01 9.14936349e-01] [1.03201597e-01 2.19738081e-01 9.14936349e-01] [8.50636512e-02 6.03201597e-01 2.80261919e-01] [8.50636512e-02 3.96798403e-01 7.19738081e-01] [9.14936349e-01 3.96798403e-01 2.80261919e-01] [9.14936349e-01 6.03201597e-01 7.19738081e-01] [2.80261919e-01 5.85063651e-01 1.03201597e-01] [7.19738081e-01 5.85063651e-01 8.96798403e-01] [2.80261919e-01 4.14936349e-01 8.96798403e-01] [7.19738081e-01 4.14936349e-01 1.03201597e-01] [1.03201597e-01 2.80261919e-01 5.85063651e-01] [8.96798403e-01 7.19738081e-01 5.85063651e-01] [8.96798403e-01 2.80261919e-01 4.14936349e-01] [1.03201597e-01 7.19738081e-01 4.14936349e-01] [8.50636512e-02 1.03201597e-01 7.80261919e-01] [8.50636512e-02 8.96798403e-01 2.19738081e-01] [9.14936349e-01 8.96798403e-01 7.80261919e-01] [9.14936349e-01 1.03201597e-01 2.19738081e-01] [2.80261919e-01 8.50636512e-02 6.03201597e-01] [7.19738081e-01 8.50636512e-02 3.96798403e-01] [2.80261919e-01 9.14936349e-01 3.96798403e-01] [7.19738081e-01 9.14936349e-01 6.03201597e-01] [3.96798403e-01 2.19738081e-01 4.14936349e-01] 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-5.11339293e-09 4.57205193e-09] [ 5.30250798e-09 5.11339293e-09 -4.57205193e-09] [ 4.57205193e-09 -5.30250798e-09 5.11339293e-09] [-4.57205193e-09 -5.30250798e-09 -5.11339293e-09] [ 4.57205193e-09 5.30250798e-09 -5.11339293e-09] [-4.57205193e-09 5.30250798e-09 5.11339293e-09] [ 5.11339293e-09 4.57205193e-09 -5.30250798e-09] [-5.11339293e-09 -4.57205193e-09 -5.30250798e-09] [-5.11339293e-09 4.57205193e-09 5.30250798e-09] [ 5.11339293e-09 -4.57205193e-09 5.30250798e-09] [-5.30250798e-09 5.11339293e-09 4.57205193e-09] [-5.30250798e-09 -5.11339293e-09 -4.57205193e-09] [ 5.30250798e-09 -5.11339293e-09 4.57205193e-09] [ 5.30250798e-09 5.11339293e-09 -4.57205193e-09] [ 4.57205193e-09 -5.30250798e-09 5.11339293e-09] [-4.57205193e-09 -5.30250798e-09 -5.11339293e-09] [ 4.57205193e-09 5.30250798e-09 -5.11339293e-09] [-4.57205193e-09 5.30250798e-09 5.11339293e-09] [ 5.11339293e-09 4.57205193e-09 -5.30250798e-09] [-5.11339293e-09 -4.57205193e-09 -5.30250798e-09] [-5.11339293e-09 4.57205193e-09 5.30250798e-09] [ 5.11339293e-09 -4.57205193e-09 5.30250798e-09] [-5.30250798e-09 5.11339293e-09 4.57205193e-09] [-5.30250798e-09 -5.11339293e-09 -4.57205193e-09] [ 5.30250798e-09 -5.11339293e-09 4.57205193e-09] [ 5.30250798e-09 5.11339293e-09 -4.57205193e-09] [ 4.57205193e-09 -5.30250798e-09 5.11339293e-09] [-4.57205193e-09 -5.30250798e-09 -5.11339293e-09] [ 4.57205193e-09 5.30250798e-09 -5.11339293e-09] [-4.57205193e-09 5.30250798e-09 5.11339293e-09] [ 5.11339293e-09 4.57205193e-09 -5.30250798e-09] [-5.11339293e-09 -4.57205193e-09 -5.30250798e-09] [-5.11339293e-09 4.57205193e-09 5.30250798e-09] [ 5.11339293e-09 -4.57205193e-09 5.30250798e-09] [-5.30250798e-09 5.11339293e-09 4.57205193e-09] [-5.30250798e-09 -5.11339293e-09 -4.57205193e-09] [ 5.30250798e-09 -5.11339293e-09 4.57205193e-09] [ 5.30250798e-09 5.11339293e-09 -4.57205193e-09] [ 4.57205193e-09 -5.30250798e-09 5.11339293e-09] [-4.57205193e-09 -5.30250798e-09 -5.11339293e-09] [ 4.57205193e-09 5.30250798e-09 -5.11339293e-09] [-4.57205193e-09 5.30250798e-09 5.11339293e-09] [ 2.84095947e-10 -2.19714268e-09 3.69733180e-09] [-2.84095947e-10 2.19714268e-09 3.69733180e-09] [-2.84095947e-10 -2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 2.19714268e-09 -3.69733180e-09] [ 3.69733180e-09 2.84095947e-10 -2.19714268e-09] [ 3.69733180e-09 -2.84095947e-10 2.19714268e-09] [-3.69733180e-09 -2.84095947e-10 -2.19714268e-09] [-3.69733180e-09 2.84095947e-10 2.19714268e-09] [-2.19714268e-09 3.69733180e-09 2.84095947e-10] [ 2.19714268e-09 3.69733180e-09 -2.84095947e-10] [-2.19714268e-09 -3.69733180e-09 -2.84095947e-10] [ 2.19714268e-09 -3.69733180e-09 2.84095947e-10] [ 2.84095947e-10 -2.19714268e-09 3.69733180e-09] [-2.84095947e-10 2.19714268e-09 3.69733180e-09] [-2.84095947e-10 -2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 2.19714268e-09 -3.69733180e-09] [ 3.69733180e-09 2.84095947e-10 -2.19714268e-09] [ 3.69733180e-09 -2.84095947e-10 2.19714268e-09] [-3.69733180e-09 -2.84095947e-10 -2.19714268e-09] [-3.69733180e-09 2.84095947e-10 2.19714268e-09] [-2.19714268e-09 3.69733180e-09 2.84095947e-10] [ 2.19714268e-09 3.69733180e-09 -2.84095947e-10] [-2.19714268e-09 -3.69733180e-09 -2.84095947e-10] [ 2.19714268e-09 -3.69733180e-09 2.84095947e-10] [ 2.84095947e-10 -2.19714268e-09 3.69733180e-09] [-2.84095947e-10 2.19714268e-09 3.69733180e-09] [-2.84095947e-10 -2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 2.19714268e-09 -3.69733180e-09] [ 3.69733180e-09 2.84095947e-10 -2.19714268e-09] [ 3.69733180e-09 -2.84095947e-10 2.19714268e-09] [-3.69733180e-09 -2.84095947e-10 -2.19714268e-09] [-3.69733180e-09 2.84095947e-10 2.19714268e-09] [-2.19714268e-09 3.69733180e-09 2.84095947e-10] [ 2.19714268e-09 3.69733180e-09 -2.84095947e-10] [-2.19714268e-09 -3.69733180e-09 -2.84095947e-10] [ 2.19714268e-09 -3.69733180e-09 2.84095947e-10] [ 2.84095947e-10 -2.19714268e-09 3.69733180e-09] [-2.84095947e-10 2.19714268e-09 3.69733180e-09] [-2.84095947e-10 -2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 2.19714268e-09 -3.69733180e-09] [ 3.69733180e-09 2.84095947e-10 -2.19714268e-09] [ 3.69733180e-09 -2.84095947e-10 2.19714268e-09] [-3.69733180e-09 -2.84095947e-10 -2.19714268e-09] [-3.69733180e-09 2.84095947e-10 2.19714268e-09] [-2.19714268e-09 3.69733180e-09 2.84095947e-10] [ 2.19714268e-09 3.69733180e-09 -2.84095947e-10] [-2.19714268e-09 -3.69733180e-09 -2.84095947e-10] [ 2.19714268e-09 -3.69733180e-09 2.84095947e-10] [-2.84095947e-10 2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 -2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 2.19714268e-09 3.69733180e-09] [-2.84095947e-10 -2.19714268e-09 3.69733180e-09] [-3.69733180e-09 -2.84095947e-10 2.19714268e-09] [-3.69733180e-09 2.84095947e-10 -2.19714268e-09] [ 3.69733180e-09 2.84095947e-10 2.19714268e-09] [ 3.69733180e-09 -2.84095947e-10 -2.19714268e-09] [ 2.19714268e-09 -3.69733180e-09 -2.84095947e-10] [-2.19714268e-09 -3.69733180e-09 2.84095947e-10] [ 2.19714268e-09 3.69733180e-09 2.84095947e-10] [-2.19714268e-09 3.69733180e-09 -2.84095947e-10] [-2.84095947e-10 2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 -2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 2.19714268e-09 3.69733180e-09] [-2.84095947e-10 -2.19714268e-09 3.69733180e-09] [-3.69733180e-09 -2.84095947e-10 2.19714268e-09] [-3.69733180e-09 2.84095947e-10 -2.19714268e-09] [ 3.69733180e-09 2.84095947e-10 2.19714268e-09] [ 3.69733180e-09 -2.84095947e-10 -2.19714268e-09] [ 2.19714268e-09 -3.69733180e-09 -2.84095947e-10] [-2.19714268e-09 -3.69733180e-09 2.84095947e-10] [ 2.19714268e-09 3.69733180e-09 2.84095947e-10] [-2.19714268e-09 3.69733180e-09 -2.84095947e-10] [-2.84095947e-10 2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 -2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 2.19714268e-09 3.69733180e-09] [-2.84095947e-10 -2.19714268e-09 3.69733180e-09] [-3.69733180e-09 -2.84095947e-10 2.19714268e-09] [-3.69733180e-09 2.84095947e-10 -2.19714268e-09] [ 3.69733180e-09 2.84095947e-10 2.19714268e-09] [ 3.69733180e-09 -2.84095947e-10 -2.19714268e-09] [ 2.19714268e-09 -3.69733180e-09 -2.84095947e-10] [-2.19714268e-09 -3.69733180e-09 2.84095947e-10] [ 2.19714268e-09 3.69733180e-09 2.84095947e-10] [-2.19714268e-09 3.69733180e-09 -2.84095947e-10] [-2.84095947e-10 2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 -2.19714268e-09 -3.69733180e-09] [ 2.84095947e-10 2.19714268e-09 3.69733180e-09] [-2.84095947e-10 -2.19714268e-09 3.69733180e-09] [-3.69733180e-09 -2.84095947e-10 2.19714268e-09] [-3.69733180e-09 2.84095947e-10 -2.19714268e-09] [ 3.69733180e-09 2.84095947e-10 2.19714268e-09] [ 3.69733180e-09 -2.84095947e-10 -2.19714268e-09] [ 2.19714268e-09 -3.69733180e-09 -2.84095947e-10] [-2.19714268e-09 -3.69733180e-09 2.84095947e-10] [ 2.19714268e-09 3.69733180e-09 2.84095947e-10] [-2.19714268e-09 3.69733180e-09 -2.84095947e-10]] stress = [-2.54673999e-10 -2.54673999e-10 -2.54673999e-10 0.00000000e+00 0.00000000e+00 3.48085537e-34] energy per atom = -6.835081094764783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0