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 16:16:29 -1637.734679 0.507014 BFGS: 1 16:16:30 -1637.766993 0.472744 BFGS: 2 16:16:31 -1637.965118 0.094869 BFGS: 3 16:16:33 -1637.971555 0.087114 BFGS: 4 16:16:35 -1637.987153 0.047342 BFGS: 5 16:16:37 -1637.987579 0.044434 BFGS: 6 16:16:39 -1637.987811 0.043172 BFGS: 7 16:16:40 -1637.988076 0.042311 BFGS: 8 16:16:41 -1637.988493 0.041671 BFGS: 9 16:16:44 -1637.989212 0.041355 BFGS: 10 16:16:45 -1637.990859 0.041283 BFGS: 11 16:16:47 -1637.994533 0.041499 BFGS: 12 16:16:48 -1637.998632 0.047465 BFGS: 13 16:16:50 -1638.003201 0.055118 BFGS: 14 16:16:51 -1638.008121 0.060866 BFGS: 15 16:16:53 -1638.013297 0.065699 BFGS: 16 16:16:54 -1638.018665 0.069662 BFGS: 17 16:16:56 -1638.024181 0.073174 BFGS: 18 16:16:57 -1638.029814 0.076233 BFGS: 19 16:16:59 -1638.035543 0.079028 BFGS: 20 16:17:00 -1638.041351 0.081561 BFGS: 21 16:17:01 -1638.047224 0.083922 BFGS: 22 16:17:03 -1638.053153 0.086121 BFGS: 23 16:17:04 -1638.059130 0.088204 BFGS: 24 16:17:05 -1638.065147 0.090182 BFGS: 25 16:17:07 -1638.071200 0.092080 BFGS: 26 16:17:08 -1638.077282 0.093909 BFGS: 27 16:17:10 -1638.083389 0.095687 BFGS: 28 16:17:11 -1638.089515 0.097424 BFGS: 29 16:17:12 -1638.095655 0.099134 BFGS: 30 16:17:13 -1638.101791 0.100846 BFGS: 31 16:17:13 -1638.107926 0.102561 BFGS: 32 16:17:15 -1638.114059 0.104280 BFGS: 33 16:17:16 -1638.120190 0.106002 BFGS: 34 16:17:17 -1638.126321 0.107727 BFGS: 35 16:17:18 -1638.132451 0.109454 BFGS: 36 16:17:19 -1638.138581 0.111185 BFGS: 37 16:17:21 -1638.144711 0.112918 BFGS: 38 16:17:22 -1638.150841 0.114653 BFGS: 39 16:17:24 -1638.156971 0.116391 BFGS: 40 16:17:26 -1638.163102 0.118131 BFGS: 41 16:17:27 -1638.169233 0.119873 BFGS: 42 16:17:28 -1638.175365 0.121618 BFGS: 43 16:17:30 -1638.181499 0.123364 BFGS: 44 16:17:31 -1638.187633 0.125112 BFGS: 45 16:17:33 -1638.193770 0.126862 BFGS: 46 16:17:34 -1638.199907 0.128613 BFGS: 47 16:17:36 -1638.206047 0.130366 BFGS: 48 16:17:37 -1638.212188 0.132121 BFGS: 49 16:17:38 -1638.218332 0.133877 BFGS: 50 16:17:40 -1638.224478 0.135634 BFGS: 51 16:17:41 -1638.230626 0.137393 BFGS: 52 16:17:43 -1638.236776 0.139154 BFGS: 53 16:17:44 -1638.242929 0.140915 BFGS: 54 16:17:46 -1638.249085 0.142678 BFGS: 55 16:17:47 -1638.255231 0.144434 BFGS: 56 16:17:49 -1638.261368 0.146169 BFGS: 57 16:17:50 -1638.267496 0.147909 BFGS: 58 16:17:51 -1638.273614 0.149651 BFGS: 59 16:17:53 -1638.279724 0.151395 BFGS: 60 16:17:54 -1638.285823 0.153143 BFGS: 61 16:17:56 -1638.291914 0.154893 BFGS: 62 16:17:57 -1638.297996 0.156646 BFGS: 63 16:17:59 -1638.304068 0.158402 BFGS: 64 16:18:01 -1638.310131 0.160160 BFGS: 65 16:18:02 -1638.316186 0.161922 BFGS: 66 16:18:03 -1638.322231 0.163686 BFGS: 67 16:18:05 -1638.328268 0.165453 BFGS: 68 16:18:06 -1638.334296 0.167222 BFGS: 69 16:18:07 -1638.340315 0.168995 BFGS: 70 16:18:09 -1638.346326 0.170769 BFGS: 71 16:18:10 -1638.352328 0.172547 BFGS: 72 16:18:11 -1638.358321 0.174326 BFGS: 73 16:18:12 -1638.364306 0.176108 BFGS: 74 16:18:14 -1638.370282 0.177892 BFGS: 75 16:18:16 -1638.376249 0.179679 BFGS: 76 16:18:17 -1638.382208 0.181468 BFGS: 77 16:18:17 -1638.388158 0.183258 BFGS: 78 16:18:18 -1638.394099 0.185051 BFGS: 79 16:18:19 -1638.400032 0.186846 BFGS: 80 16:18:21 -1638.405956 0.188643 BFGS: 81 16:18:22 -1638.411871 0.190441 BFGS: 82 16:18:24 -1638.417776 0.192242 BFGS: 83 16:18:25 -1638.423673 0.194044 BFGS: 84 16:18:27 -1638.429561 0.195848 BFGS: 85 16:18:28 -1638.435439 0.197654 BFGS: 86 16:18:30 -1638.441308 0.199461 BFGS: 87 16:18:31 -1638.447167 0.201270 BFGS: 88 16:18:33 -1638.453016 0.203081 BFGS: 89 16:18:35 -1638.458855 0.204892 BFGS: 90 16:18:37 -1638.464684 0.206706 BFGS: 91 16:18:38 -1638.470502 0.208520 BFGS: 92 16:18:40 -1638.476310 0.210336 BFGS: 93 16:18:41 -1638.482107 0.212153 BFGS: 94 16:18:42 -1638.487892 0.213971 BFGS: 95 16:18:44 -1638.493666 0.215790 BFGS: 96 16:18:45 -1638.499428 0.217610 BFGS: 97 16:18:46 -1638.505178 0.219431 BFGS: 98 16:18:47 -1638.510916 0.221253 BFGS: 99 16:18:49 -1638.516640 0.223075 BFGS: 100 16:18:50 -1638.522352 0.224898 BFGS: 101 16:18:51 -1638.528050 0.226722 BFGS: 102 16:18:53 -1638.533733 0.228546 BFGS: 103 16:18:54 -1638.539402 0.230370 BFGS: 104 16:18:56 -1638.545056 0.232194 BFGS: 105 16:18:57 -1638.550695 0.234019 BFGS: 106 16:18:59 -1638.556318 0.235844 BFGS: 107 16:19:00 -1638.561925 0.237668 BFGS: 108 16:19:02 -1638.567514 0.239492 BFGS: 109 16:19:04 -1638.573086 0.241315 BFGS: 110 16:19:05 -1638.578640 0.243139 BFGS: 111 16:19:06 -1638.584175 0.244961 BFGS: 112 16:19:08 -1638.589691 0.246783 BFGS: 113 16:19:09 -1638.595188 0.248603 BFGS: 114 16:19:09 -1638.600664 0.250423 BFGS: 115 16:19:10 -1638.606118 0.252241 BFGS: 116 16:19:10 -1638.611552 0.254059 BFGS: 117 16:19:11 -1638.616964 0.255877 BFGS: 118 16:19:13 -1638.622355 0.257696 BFGS: 119 16:19:14 -1638.627724 0.259515 BFGS: 120 16:19:17 -1638.633072 0.261335 BFGS: 121 16:19:18 -1638.638399 0.263156 BFGS: 122 16:19:20 -1638.643704 0.264977 BFGS: 123 16:19:22 -1638.648988 0.266800 BFGS: 124 16:19:23 -1638.654250 0.268623 BFGS: 125 16:19:24 -1638.659491 0.270448 BFGS: 126 16:19:25 -1638.664711 0.272273 BFGS: 127 16:19:26 -1638.669909 0.274098 BFGS: 128 16:19:28 -1638.675078 0.275925 BFGS: 129 16:19:29 -1638.680206 0.277670 BFGS: 130 16:19:30 -1638.685298 0.279389 BFGS: 131 16:19:32 -1638.690353 0.281079 BFGS: 132 16:19:33 -1638.695370 0.282758 BFGS: 133 16:19:35 -1638.700349 0.284420 BFGS: 134 16:19:36 -1638.705288 0.286073 BFGS: 135 16:19:37 -1638.710189 0.287717 BFGS: 136 16:19:39 -1638.715050 0.289353 BFGS: 137 16:19:40 -1638.719873 0.290984 BFGS: 138 16:19:42 -1638.724656 0.292609 BFGS: 139 16:19:43 -1638.729400 0.294229 BFGS: 140 16:19:44 -1638.734106 0.295846 BFGS: 141 16:19:46 -1638.738773 0.297460 BFGS: 142 16:19:48 -1638.743402 0.299070 BFGS: 143 16:19:50 -1638.747994 0.300678 BFGS: 144 16:19:51 -1638.752548 0.302283 BFGS: 145 16:19:53 -1638.757066 0.303885 BFGS: 146 16:19:55 -1638.761548 0.305485 BFGS: 147 16:19:56 -1638.765994 0.307083 BFGS: 148 16:19:57 -1638.770404 0.308678 BFGS: 149 16:19:58 -1638.774780 0.310272 BFGS: 150 16:20:00 -1638.779121 0.311862 BFGS: 151 16:20:01 -1638.783428 0.313451 BFGS: 152 16:20:02 -1638.787702 0.315038 BFGS: 153 16:20:03 -1638.791943 0.316622 BFGS: 154 16:20:05 -1638.796152 0.318204 BFGS: 155 16:20:06 -1638.800328 0.319784 BFGS: 156 16:20:08 -1638.804474 0.321361 BFGS: 157 16:20:09 -1638.808589 0.322936 BFGS: 158 16:20:11 -1638.812673 0.324509 BFGS: 159 16:20:13 -1638.816728 0.326079 BFGS: 160 16:20:15 -1638.820753 0.327647 BFGS: 161 16:20:16 -1638.824749 0.329213 BFGS: 162 16:20:17 -1638.828718 0.330777 BFGS: 163 16:20:19 -1638.832658 0.332338 BFGS: 164 16:20:20 -1638.836572 0.333897 BFGS: 165 16:20:22 -1638.840458 0.335453 BFGS: 166 16:20:24 -1638.844319 0.337007 BFGS: 167 16:20:25 -1638.848153 0.338559 BFGS: 168 16:20:26 -1638.851963 0.340109 BFGS: 169 16:20:28 -1638.855748 0.341656 BFGS: 170 16:20:29 -1638.859509 0.343201 BFGS: 171 16:20:31 -1638.863246 0.344745 BFGS: 172 16:20:32 -1638.866959 0.346286 BFGS: 173 16:20:33 -1638.870650 0.347824 BFGS: 174 16:20:35 -1638.874319 0.349361 BFGS: 175 16:20:36 -1638.877966 0.350896 BFGS: 176 16:20:38 -1638.881591 0.352429 BFGS: 177 16:20:39 -1638.885195 0.353960 BFGS: 178 16:20:40 -1638.888779 0.355489 BFGS: 179 16:20:41 -1638.892343 0.357016 BFGS: 180 16:20:43 -1638.895887 0.358541 BFGS: 181 16:20:44 -1638.899412 0.360065 BFGS: 182 16:20:46 -1638.902918 0.361587 BFGS: 183 16:20:47 -1638.906405 0.363107 BFGS: 184 16:20:48 -1638.909875 0.364625 BFGS: 185 16:20:49 -1638.913327 0.366142 BFGS: 186 16:20:50 -1638.916762 0.367658 BFGS: 187 16:20:51 -1638.920180 0.369172 BFGS: 188 16:20:52 -1638.923582 0.370684 BFGS: 189 16:20:54 -1638.926967 0.372196 BFGS: 190 16:20:55 -1638.930337 0.373706 BFGS: 191 16:20:56 -1638.933692 0.375215 BFGS: 192 16:20:58 -1638.937031 0.376723 BFGS: 193 16:20:59 -1638.940356 0.378229 BFGS: 194 16:21:00 -1638.943666 0.379735 BFGS: 195 16:21:01 -1638.946963 0.381240 BFGS: 196 16:21:02 -1638.950246 0.382745 BFGS: 197 16:21:04 -1638.953515 0.384248 BFGS: 198 16:21:05 -1638.956772 0.385751 BFGS: 199 16:21:06 -1638.960015 0.387253 BFGS: 200 16:21:08 -1638.963246 0.388755 BFGS: 201 16:21:09 -1638.966465 0.390256 BFGS: 202 16:21:10 -1638.969672 0.391757 BFGS: 203 16:21:12 -1638.972867 0.393258 BFGS: 204 16:21:14 -1638.976051 0.394758 BFGS: 205 16:21:16 -1638.979224 0.396259 BFGS: 206 16:21:17 -1638.982386 0.397759 BFGS: 207 16:21:18 -1638.985537 0.399259 BFGS: 208 16:21:20 -1638.988677 0.400759 BFGS: 209 16:21:22 -1638.991807 0.402260 BFGS: 210 16:21:23 -1638.994927 0.403761 BFGS: 211 16:21:25 -1638.998037 0.405262 BFGS: 212 16:21:26 -1639.001138 0.406763 BFGS: 213 16:21:27 -1639.004228 0.408265 BFGS: 214 16:21:29 -1639.007310 0.409768 BFGS: 215 16:21:30 -1639.010382 0.411271 BFGS: 216 16:21:32 -1639.013444 0.412775 BFGS: 217 16:21:33 -1639.016498 0.414279 BFGS: 218 16:21:34 -1639.019543 0.415785 BFGS: 219 16:21:35 -1639.022579 0.417291 BFGS: 220 16:21:37 -1639.025607 0.418798 BFGS: 221 16:21:38 -1639.028626 0.420306 BFGS: 222 16:21:39 -1639.031636 0.421816 BFGS: 223 16:21:40 -1639.034638 0.423326 BFGS: 224 16:21:42 -1639.037631 0.424838 BFGS: 225 16:21:43 -1639.040616 0.426351 BFGS: 226 16:21:45 -1639.043592 0.427866 BFGS: 227 16:21:46 -1639.046560 0.429381 BFGS: 228 16:21:47 -1639.049519 0.430899 BFGS: 229 16:21:48 -1639.052470 0.432417 BFGS: 230 16:21:49 -1639.055412 0.433938 BFGS: 231 16:21:51 -1639.058345 0.435460 BFGS: 232 16:21:52 -1639.061269 0.436984 BFGS: 233 16:21:53 -1639.064185 0.438509 BFGS: 234 16:21:54 -1639.067091 0.440037 BFGS: 235 16:21:56 -1639.069987 0.441567 BFGS: 236 16:21:57 -1639.072873 0.443099 BFGS: 237 16:21:58 -1639.075750 0.444633 BFGS: 238 16:22:00 -1639.078615 0.446170 BFGS: 239 16:22:01 -1639.081469 0.447709 BFGS: 240 16:22:03 -1639.084312 0.449251 BFGS: 241 16:22:04 -1639.087141 0.450796 BFGS: 242 16:22:05 -1639.089957 0.452345 BFGS: 243 16:22:07 -1639.092759 0.453896 BFGS: 244 16:22:08 -1639.095545 0.455452 BFGS: 245 16:22:10 -1639.098315 0.457011 BFGS: 246 16:22:11 -1639.101067 0.458573 BFGS: 247 16:22:13 -1639.103802 0.460140 BFGS: 248 16:22:14 -1639.106518 0.461710 BFGS: 249 16:22:16 -1639.109215 0.463284 BFGS: 250 16:22:18 -1639.111892 0.464861 BFGS: 251 16:22:19 -1639.114550 0.466442 BFGS: 252 16:22:21 -1639.117187 0.468025 BFGS: 253 16:22:22 -1639.119805 0.469611 BFGS: 254 16:22:23 -1639.122403 0.471199 BFGS: 255 16:22:25 -1639.124982 0.472788 BFGS: 256 16:22:27 -1639.127543 0.474378 BFGS: 257 16:22:28 -1639.130086 0.475968 BFGS: 258 16:22:30 -1639.132613 0.477557 BFGS: 259 16:22:32 -1639.135126 0.479144 BFGS: 260 16:22:34 -1639.137626 0.480728 BFGS: 261 16:22:36 -1639.140115 0.482307 BFGS: 262 16:22:38 -1639.142595 0.483882 BFGS: 263 16:22:39 -1639.145069 0.485449 BFGS: 264 16:22:41 -1639.147539 0.487009 BFGS: 265 16:22:42 -1639.150006 0.488562 BFGS: 266 16:22:44 -1639.152469 0.490110 BFGS: 267 16:22:45 -1639.154930 0.491652 BFGS: 268 16:22:46 -1639.157387 0.493189 BFGS: 269 16:22:48 -1639.159841 0.494721 BFGS: 270 16:22:49 -1639.162292 0.496249 BFGS: 271 16:22:50 -1639.164740 0.497771 BFGS: 272 16:22:52 -1639.167185 0.499289 BFGS: 273 16:22:52 -1639.169628 0.500802 BFGS: 274 16:22:54 -1639.172070 0.502310 BFGS: 275 16:22:55 -1639.174510 0.503812 BFGS: 276 16:22:57 -1639.176949 0.505309 BFGS: 277 16:22:59 -1639.179388 0.506799 BFGS: 278 16:23:00 -1639.181828 0.508284 BFGS: 279 16:23:02 -1639.184268 0.509763 BFGS: 280 16:23:03 -1639.186710 0.511234 BFGS: 281 16:23:04 -1639.189156 0.512698 BFGS: 282 16:23:06 -1639.191604 0.514154 BFGS: 283 16:23:07 -1639.194058 0.515602 BFGS: 284 16:23:09 -1639.196518 0.517041 BFGS: 285 16:23:10 -1639.198985 0.518471 BFGS: 286 16:23:12 -1639.201460 0.519890 BFGS: 287 16:23:13 -1639.203944 0.521300 BFGS: 288 16:23:15 -1639.206439 0.522698 BFGS: 289 16:23:16 -1639.208947 0.524084 BFGS: 290 16:23:17 -1639.211468 0.525458 BFGS: 291 16:23:19 -1639.214005 0.526819 BFGS: 292 16:23:20 -1639.216558 0.528165 BFGS: 293 16:23:21 -1639.219129 0.529498 BFGS: 294 16:23:22 -1639.221721 0.530815 BFGS: 295 16:23:22 -1639.224335 0.532115 BFGS: 296 16:23:23 -1639.226972 0.533399 BFGS: 297 16:23:24 -1639.229634 0.534665 BFGS: 298 16:23:25 -1639.232323 0.535913 BFGS: 299 16:23:27 -1639.235041 0.537141 BFGS: 300 16:23:28 -1639.237790 0.538349 BFGS: 301 16:23:30 -1639.240571 0.539536 BFGS: 302 16:23:31 -1639.243387 0.540701 BFGS: 303 16:23:32 -1639.246239 0.541843 BFGS: 304 16:23:33 -1639.249129 0.542961 BFGS: 305 16:23:34 -1639.252052 0.544055 BFGS: 306 16:23:35 -1639.255133 0.545012 BFGS: 307 16:23:36 -1639.258433 0.545789 BFGS: 308 16:23:38 -1639.261937 0.546433 BFGS: 309 16:23:39 -1639.265632 0.546964 BFGS: 310 16:23:40 -1639.269507 0.547396 BFGS: 311 16:23:42 -1639.273554 0.547736 BFGS: 312 16:23:43 -1639.277765 0.547990 BFGS: 313 16:23:45 -1639.282132 0.548162 BFGS: 314 16:23:46 -1639.286644 0.548256 BFGS: 315 16:23:48 -1639.291375 0.548219 BFGS: 316 16:23:49 -1639.296357 0.548351 BFGS: 317 16:23:50 -1639.301581 0.549003 BFGS: 318 16:23:52 -1639.307034 0.549613 BFGS: 319 16:23:54 -1639.312706 0.550186 BFGS: 320 16:23:55 -1639.318586 0.550723 BFGS: 321 16:23:56 -1639.324664 0.551224 BFGS: 322 16:23:57 -1639.330929 0.551691 BFGS: 323 16:23:59 -1639.337373 0.552122 BFGS: 324 16:24:00 -1639.343986 0.552519 BFGS: 325 16:24:01 -1639.350759 0.552880 BFGS: 326 16:24:03 -1639.357683 0.553205 BFGS: 327 16:24:04 -1639.364752 0.553494 BFGS: 328 16:24:05 -1639.371956 0.553746 BFGS: 329 16:24:07 -1639.379289 0.553960 BFGS: 330 16:24:09 -1639.386744 0.554136 BFGS: 331 16:24:11 -1639.394313 0.554274 BFGS: 332 16:24:12 -1639.401990 0.554374 BFGS: 333 16:24:14 -1639.409767 0.554441 BFGS: 334 16:24:15 -1639.417625 0.554475 BFGS: 335 16:24:16 -1639.425547 0.554478 BFGS: 336 16:24:18 -1639.433517 0.554450 BFGS: 337 16:24:19 -1639.441519 0.554391 BFGS: 338 16:24:20 -1639.449539 0.554304 BFGS: 339 16:24:22 -1639.457564 0.554188 BFGS: 340 16:24:23 -1639.465581 0.554044 BFGS: 341 16:24:24 -1639.473580 0.553872 BFGS: 342 16:24:25 -1639.481549 0.553673 BFGS: 343 16:24:27 -1639.489479 0.553448 BFGS: 344 16:24:28 -1639.497362 0.553196 BFGS: 345 16:24:30 -1639.505190 0.552918 BFGS: 346 16:24:31 -1639.512955 0.552615 BFGS: 347 16:24:33 -1639.520651 0.552286 BFGS: 348 16:24:34 -1639.528274 0.551933 BFGS: 349 16:24:35 -1639.535817 0.551555 BFGS: 350 16:24:37 -1639.543277 0.551153 BFGS: 351 16:24:38 -1639.550650 0.550726 BFGS: 352 16:24:40 -1639.557932 0.550276 BFGS: 353 16:24:41 -1639.565121 0.549802 BFGS: 354 16:24:42 -1639.572214 0.549305 BFGS: 355 16:24:43 -1639.579209 0.548785 BFGS: 356 16:24:44 -1639.586105 0.548236 BFGS: 357 16:24:46 -1639.592905 0.547657 BFGS: 358 16:24:47 -1639.599619 0.547054 BFGS: 359 16:24:48 -1639.606242 0.546427 BFGS: 360 16:24:50 -1639.612771 0.545775 BFGS: 361 16:24:51 -1639.619204 0.545099 BFGS: 362 16:24:53 -1639.625539 0.544400 BFGS: 363 16:24:54 -1639.631774 0.543678 BFGS: 364 16:24:55 -1639.637909 0.542932 BFGS: 365 16:24:57 -1639.643941 0.542164 BFGS: 366 16:24:58 -1639.649872 0.541373 BFGS: 367 16:25:00 -1639.655700 0.540561 BFGS: 368 16:25:01 -1639.661425 0.539726 BFGS: 369 16:25:03 -1639.667048 0.538869 BFGS: 370 16:25:04 -1639.672569 0.537991 BFGS: 371 16:25:05 -1639.677988 0.537092 BFGS: 372 16:25:07 -1639.683306 0.536170 BFGS: 373 16:25:08 -1639.688523 0.535228 BFGS: 374 16:25:09 -1639.693641 0.534263 BFGS: 375 16:25:10 -1639.698660 0.533278 BFGS: 376 16:25:11 -1639.703582 0.532272 BFGS: 377 16:25:13 -1639.708406 0.531244 BFGS: 378 16:25:14 -1639.713135 0.530195 BFGS: 379 16:25:15 -1639.717768 0.529125 BFGS: 380 16:25:17 -1639.722308 0.528035 BFGS: 381 16:25:18 -1639.726754 0.526923 BFGS: 382 16:25:19 -1639.731109 0.525790 BFGS: 383 16:25:20 -1639.735373 0.524635 BFGS: 384 16:25:22 -1639.739548 0.523460 BFGS: 385 16:25:23 -1639.743633 0.522263 BFGS: 386 16:25:24 -1639.747631 0.521045 BFGS: 387 16:25:25 -1639.751543 0.519806 BFGS: 388 16:25:26 -1639.755368 0.518545 BFGS: 389 16:25:27 -1639.759109 0.517262 BFGS: 390 16:25:29 -1639.762767 0.515958 BFGS: 391 16:25:30 -1639.766342 0.514632 BFGS: 392 16:25:31 -1639.769835 0.513284 BFGS: 393 16:25:32 -1639.773247 0.511914 BFGS: 394 16:25:34 -1639.776579 0.510521 BFGS: 395 16:25:35 -1639.779832 0.509106 BFGS: 396 16:25:36 -1639.783006 0.507669 BFGS: 397 16:25:37 -1639.786102 0.506208 BFGS: 398 16:25:39 -1639.789121 0.504725 BFGS: 399 16:25:40 -1639.792064 0.503218 BFGS: 400 16:25:41 -1639.794931 0.501688 BFGS: 401 16:25:43 -1639.797722 0.500133 BFGS: 402 16:25:44 -1639.800438 0.498555 BFGS: 403 16:25:45 -1639.803080 0.496952 BFGS: 404 16:25:46 -1639.805649 0.495325 BFGS: 405 16:25:47 -1639.808143 0.493672 BFGS: 406 16:25:48 -1639.810565 0.491994 BFGS: 407 16:25:49 -1639.812914 0.490290 BFGS: 408 16:25:51 -1639.815190 0.488559 BFGS: 409 16:25:52 -1639.817393 0.486802 BFGS: 410 16:25:53 -1639.819525 0.485018 BFGS: 411 16:25:54 -1639.821584 0.483206 BFGS: 412 16:25:56 -1639.823571 0.481365 BFGS: 413 16:25:57 -1639.825486 0.479496 BFGS: 414 16:25:58 -1639.827329 0.477597 BFGS: 415 16:26:00 -1639.829099 0.475668 BFGS: 416 16:26:01 -1639.830796 0.473708 BFGS: 417 16:26:02 -1639.832421 0.471717 BFGS: 418 16:26:03 -1639.833973 0.469694 BFGS: 419 16:26:05 -1639.835450 0.467638 BFGS: 420 16:26:06 -1639.836854 0.465548 BFGS: 421 16:26:07 -1639.838183 0.463423 BFGS: 422 16:26:09 -1639.839437 0.461262 BFGS: 423 16:26:10 -1639.840615 0.459064 BFGS: 424 16:26:12 -1639.841717 0.456827 BFGS: 425 16:26:13 -1639.842740 0.454551 BFGS: 426 16:26:15 -1639.843686 0.452232 BFGS: 427 16:26:16 -1639.844551 0.449871 BFGS: 428 16:26:17 -1639.845336 0.447463 BFGS: 429 16:26:18 -1639.846039 0.445006 BFGS: 430 16:26:20 -1639.846658 0.442497 BFGS: 431 16:26:21 -1639.847192 0.439930 BFGS: 432 16:26:22 -1639.847638 0.437297 BFGS: 433 16:26:23 -1639.847995 0.434586 BFGS: 434 16:26:25 -1639.848260 0.431764 BFGS: 435 16:26:26 -1639.848399 0.429845 BFGS: 436 16:26:27 -1639.848472 0.428561 BFGS: 437 16:26:29 -1639.848529 0.427991 BFGS: 438 16:26:30 -1639.848627 0.427731 BFGS: 439 16:26:31 -1639.848711 0.428321 BFGS: 440 16:26:33 -1639.848761 0.429347 BFGS: 441 16:26:34 -1639.848779 0.429960 BFGS: 442 16:26:35 -1639.848789 0.430329 BFGS: 443 16:26:36 -1639.848793 0.430507 BFGS: 444 16:26:37 -1639.848797 0.430574 BFGS: 445 16:26:38 -1639.848799 0.430542 BFGS: 446 16:26:40 -1639.848800 0.430451 BFGS: 447 16:26:42 -1639.848801 0.430372 BFGS: 448 16:26:44 -1639.848801 0.430310 BFGS: 449 16:26:45 -1639.848801 0.430281 BFGS: 450 16:26:46 -1639.848801 0.430254 BFGS: 451 16:26:47 -1639.848801 0.430254 BFGS: 452 16:26:48 -1639.848801 0.430257 BFGS: 453 16:26:50 -1639.848802 0.430262 BFGS: 454 16:26:50 -1639.848802 0.430280 BFGS: 455 16:26:52 -1639.848803 0.430305 BFGS: 456 16:26:52 -1639.848805 0.430356 BFGS: 457 16:26:53 -1639.848810 0.430430 BFGS: 458 16:26:55 -1639.848823 0.430566 BFGS: 459 16:26:56 -1639.848859 0.430759 BFGS: 460 16:26:58 -1639.848952 0.431082 BFGS: 461 16:26:59 -1639.849195 0.431497 BFGS: 462 16:27:00 -1639.849830 0.432077 BFGS: 463 16:27:01 -1639.851489 0.432457 BFGS: 464 16:27:01 -1639.855798 0.432067 BFGS: 465 16:27:02 -1639.866841 0.428073 BFGS: 466 16:27:03 -1639.884170 0.419894 BFGS: 467 16:27:04 -1639.902139 0.410517 BFGS: 468 16:27:05 -1639.920686 0.400766 BFGS: 469 16:27:06 -1639.939463 0.390828 BFGS: 470 16:27:07 -1639.958249 0.380914 BFGS: 471 16:27:08 -1639.976900 0.371058 BFGS: 472 16:27:09 -1639.995319 0.361320 BFGS: 473 16:27:10 -1640.013439 0.351705 BFGS: 474 16:27:11 -1640.031219 0.342225 BFGS: 475 16:27:12 -1640.048628 0.332877 BFGS: 476 16:27:13 -1640.065649 0.323656 BFGS: 477 16:27:14 -1640.082271 0.314555 BFGS: 478 16:27:15 -1640.098488 0.305568 BFGS: 479 16:27:16 -1640.114303 0.296683 BFGS: 480 16:27:17 -1640.129714 0.287895 BFGS: 481 16:27:18 -1640.144721 0.279198 BFGS: 482 16:27:19 -1640.159329 0.270585 BFGS: 483 16:27:20 -1640.173541 0.262049 BFGS: 484 16:27:21 -1640.187363 0.253585 BFGS: 485 16:27:22 -1640.200801 0.245183 BFGS: 486 16:27:23 -1640.213860 0.236839 BFGS: 487 16:27:24 -1640.226545 0.228544 BFGS: 488 16:27:25 -1640.238862 0.220292 BFGS: 489 16:27:26 -1640.250813 0.212078 BFGS: 490 16:27:27 -1640.262400 0.203896 BFGS: 491 16:27:28 -1640.273626 0.195739 BFGS: 492 16:27:28 -1640.284492 0.187601 BFGS: 493 16:27:30 -1640.294998 0.179477 BFGS: 494 16:27:31 -1640.305142 0.171362 BFGS: 495 16:27:32 -1640.314923 0.163249 BFGS: 496 16:27:33 -1640.324338 0.155134 BFGS: 497 16:27:34 -1640.333383 0.147011 BFGS: 498 16:27:34 -1640.342055 0.138870 BFGS: 499 16:27:35 -1640.350343 0.130713 BFGS: 500 16:27:36 -1640.358239 0.122533 BFGS: 501 16:27:37 -1640.365734 0.114325 BFGS: 502 16:27:38 -1640.372817 0.106086 BFGS: 503 16:27:39 -1640.379478 0.097809 BFGS: 504 16:27:40 -1640.385702 0.089487 BFGS: 505 16:27:41 -1640.391475 0.081115 BFGS: 506 16:27:42 -1640.396778 0.072690 BFGS: 507 16:27:43 -1640.401591 0.064206 BFGS: 508 16:27:45 -1640.405894 0.055658 BFGS: 509 16:27:46 -1640.409663 0.047040 BFGS: 510 16:27:46 -1640.412872 0.038345 BFGS: 511 16:27:48 -1640.415490 0.029564 BFGS: 512 16:27:49 -1640.417484 0.020684 BFGS: 513 16:27:50 -1640.418814 0.011689 BFGS: 514 16:27:51 -1640.419428 0.002559 BFGS: 515 16:27:52 -1640.419463 0.000233 BFGS: 516 16:27:52 -1640.419463 0.000145 BFGS: 517 16:27:53 -1640.419463 0.000049 BFGS: 518 16:27:54 -1640.419463 0.000034 BFGS: 519 16:27:55 -1640.419463 0.000009 BFGS: 520 16:27:57 -1640.419463 0.000002 BFGS: 521 16:27:58 -1640.419463 0.000001 BFGS: 522 16:27:59 -1640.419463 0.000000 BFGS: 523 16:28:00 -1640.419463 0.000000 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] 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[-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] [ 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