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: DUNN_WenTadmor_2019v3_C__MO_714772088128_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 19:04:44 -1353.990857 1.2981 BFGS: 1 19:04:49 -1356.302873 0.7802 BFGS: 2 19:04:52 -1358.024596 0.6639 BFGS: 3 19:04:55 -1358.486357 0.4666 BFGS: 4 19:04:58 -1358.828403 0.2608 BFGS: 5 19:05:04 -1358.935485 0.2113 BFGS: 6 19:05:09 -1359.005311 0.1982 BFGS: 7 19:05:18 -1359.053833 0.1768 BFGS: 8 19:05:25 -1359.093234 0.1502 BFGS: 9 19:05:34 -1359.117442 0.1295 BFGS: 10 19:05:39 -1359.135475 0.1138 BFGS: 11 19:05:47 -1359.150045 0.1025 BFGS: 12 19:05:51 -1359.160948 0.0949 BFGS: 13 19:06:00 -1359.166553 0.0917 BFGS: 14 19:06:08 -1359.169510 0.0910 BFGS: 15 19:06:17 -1359.172375 0.0909 BFGS: 16 19:06:20 -1359.176981 0.0911 BFGS: 17 19:06:27 -1359.183671 0.0917 BFGS: 18 19:06:33 -1359.190673 0.0925 BFGS: 19 19:06:42 -1359.195658 0.0930 BFGS: 20 19:06:48 -1359.198930 0.0934 BFGS: 21 19:06:56 -1359.202022 0.0939 BFGS: 22 19:07:02 -1359.205545 0.0945 BFGS: 23 19:07:10 -1359.208767 0.0949 BFGS: 24 19:07:14 -1359.211721 0.0947 BFGS: 25 19:07:22 -1359.215695 0.0938 BFGS: 26 19:07:28 -1359.222204 0.0917 BFGS: 27 19:07:31 -1359.229380 0.0893 BFGS: 28 19:07:40 -1359.237252 0.0868 BFGS: 29 19:07:45 -1359.245593 0.0847 BFGS: 30 19:07:53 -1359.254198 0.0836 BFGS: 31 19:07:57 -1359.262919 0.0876 BFGS: 32 19:08:05 -1359.271660 0.0901 BFGS: 33 19:08:11 -1359.280365 0.0914 BFGS: 34 19:08:15 -1359.288998 0.0919 BFGS: 35 19:08:19 -1359.297542 0.0917 BFGS: 36 19:08:22 -1359.305985 0.0909 BFGS: 37 19:08:28 -1359.314317 0.0898 BFGS: 38 19:08:36 -1359.322531 0.0883 BFGS: 39 19:08:40 -1359.330620 0.0865 BFGS: 40 19:08:47 -1359.338575 0.0845 BFGS: 41 19:08:54 -1359.346387 0.0823 BFGS: 42 19:08:58 -1359.354046 0.0799 BFGS: 43 19:09:07 -1359.361542 0.0773 BFGS: 44 19:09:13 -1359.368862 0.0746 BFGS: 45 19:09:19 -1359.375996 0.0717 BFGS: 46 19:09:28 -1359.382931 0.0688 BFGS: 47 19:09:35 -1359.389655 0.0657 BFGS: 48 19:09:42 -1359.396156 0.0625 BFGS: 49 19:09:46 -1359.402422 0.0592 BFGS: 50 19:09:49 -1359.408442 0.0558 BFGS: 51 19:09:55 -1359.414203 0.0536 BFGS: 52 19:10:04 -1359.419695 0.0537 BFGS: 53 19:10:10 -1359.424906 0.0539 BFGS: 54 19:10:18 -1359.429826 0.0541 BFGS: 55 19:10:22 -1359.434445 0.0544 BFGS: 56 19:10:29 -1359.438754 0.0548 BFGS: 57 19:10:36 -1359.442741 0.0552 BFGS: 58 19:10:43 -1359.446400 0.0556 BFGS: 59 19:10:51 -1359.449722 0.0562 BFGS: 60 19:10:58 -1359.452699 0.0568 BFGS: 61 19:11:05 -1359.455324 0.0576 BFGS: 62 19:11:12 -1359.457591 0.0584 BFGS: 63 19:11:20 -1359.459498 0.0594 BFGS: 64 19:11:27 -1359.461045 0.0606 BFGS: 65 19:11:33 -1359.462242 0.0620 BFGS: 66 19:11:41 -1359.463129 0.0638 BFGS: 67 19:11:44 -1359.463766 0.0659 BFGS: 68 19:11:50 -1359.464518 0.0683 BFGS: 69 19:11:53 -1359.466021 0.0732 BFGS: 70 19:11:56 -1359.467261 0.0770 BFGS: 71 19:12:03 -1359.467957 0.0784 BFGS: 72 19:12:07 -1359.468428 0.0784 BFGS: 73 19:12:14 -1359.468999 0.0782 BFGS: 74 19:12:20 -1359.470278 0.0781 BFGS: 75 19:12:24 -1359.471914 0.0786 BFGS: 76 19:12:32 -1359.473297 0.0793 BFGS: 77 19:12:41 -1359.474666 0.0800 BFGS: 78 19:12:51 -1359.476072 0.0806 BFGS: 79 19:13:02 -1359.477541 0.0812 BFGS: 80 19:13:12 -1359.479084 0.0817 BFGS: 81 19:13:19 -1359.480710 0.0821 BFGS: 82 19:13:24 -1359.482422 0.0824 BFGS: 83 19:13:29 -1359.484219 0.0827 BFGS: 84 19:13:35 -1359.486097 0.0829 BFGS: 85 19:13:43 -1359.488055 0.0831 BFGS: 86 19:13:51 -1359.490086 0.0832 BFGS: 87 19:13:58 -1359.492187 0.0832 BFGS: 88 19:14:05 -1359.494352 0.0833 BFGS: 89 19:14:12 -1359.496578 0.0833 BFGS: 90 19:14:16 -1359.498861 0.0832 BFGS: 91 19:14:22 -1359.501195 0.0832 BFGS: 92 19:14:28 -1359.503578 0.0831 BFGS: 93 19:14:35 -1359.506007 0.0830 BFGS: 94 19:14:40 -1359.508477 0.0829 BFGS: 95 19:14:45 -1359.510986 0.0827 BFGS: 96 19:14:50 -1359.513532 0.0825 BFGS: 97 19:14:54 -1359.516112 0.0824 BFGS: 98 19:14:58 -1359.518723 0.0822 BFGS: 99 19:15:02 -1359.521363 0.0820 BFGS: 100 19:15:10 -1359.524030 0.0818 BFGS: 101 19:15:16 -1359.526722 0.0815 BFGS: 102 19:15:24 -1359.529437 0.0813 BFGS: 103 19:15:31 -1359.532174 0.0810 BFGS: 104 19:15:37 -1359.534930 0.0808 BFGS: 105 19:15:42 -1359.537704 0.0805 BFGS: 106 19:15:46 -1359.540495 0.0802 BFGS: 107 19:15:51 -1359.543300 0.0799 BFGS: 108 19:15:58 -1359.546117 0.0796 BFGS: 109 19:16:03 -1359.548945 0.0792 BFGS: 110 19:16:07 -1359.551785 0.0788 BFGS: 111 19:16:12 -1359.554633 0.0784 BFGS: 112 19:16:19 -1359.557490 0.0780 BFGS: 113 19:16:23 -1359.560353 0.0777 BFGS: 114 19:16:31 -1359.563222 0.0773 BFGS: 115 19:16:36 -1359.566095 0.0768 BFGS: 116 19:16:42 -1359.568971 0.0764 BFGS: 117 19:16:46 -1359.571850 0.0760 BFGS: 118 19:16:51 -1359.574729 0.0756 BFGS: 119 19:16:56 -1359.577609 0.0752 BFGS: 120 19:17:02 -1359.580487 0.0748 BFGS: 121 19:17:10 -1359.583364 0.0744 BFGS: 122 19:17:18 -1359.586238 0.0739 BFGS: 123 19:17:26 -1359.589108 0.0735 BFGS: 124 19:17:31 -1359.591973 0.0731 BFGS: 125 19:17:36 -1359.594834 0.0727 BFGS: 126 19:17:43 -1359.597688 0.0722 BFGS: 127 19:17:46 -1359.600536 0.0718 BFGS: 128 19:17:52 -1359.603376 0.0714 BFGS: 129 19:17:56 -1359.606208 0.0710 BFGS: 130 19:18:03 -1359.609032 0.0705 BFGS: 131 19:18:07 -1359.611846 0.0701 BFGS: 132 19:18:11 -1359.614650 0.0697 BFGS: 133 19:18:14 -1359.617445 0.0693 BFGS: 134 19:18:17 -1359.620228 0.0688 BFGS: 135 19:18:21 -1359.623000 0.0684 BFGS: 136 19:18:31 -1359.625761 0.0680 BFGS: 137 19:18:34 -1359.628510 0.0676 BFGS: 138 19:18:42 -1359.631246 0.0672 BFGS: 139 19:18:50 -1359.633969 0.0668 BFGS: 140 19:18:56 -1359.636680 0.0663 BFGS: 141 19:19:03 -1359.639377 0.0659 BFGS: 142 19:19:11 -1359.642061 0.0655 BFGS: 143 19:19:16 -1359.644731 0.0651 BFGS: 144 19:19:25 -1359.647387 0.0647 BFGS: 145 19:19:30 -1359.650029 0.0643 BFGS: 146 19:19:35 -1359.652656 0.0639 BFGS: 147 19:19:44 -1359.655269 0.0635 BFGS: 148 19:19:48 -1359.657868 0.0632 BFGS: 149 19:19:53 -1359.660451 0.0628 BFGS: 150 19:19:57 -1359.663020 0.0624 BFGS: 151 19:20:01 -1359.665574 0.0620 BFGS: 152 19:20:07 -1359.668114 0.0616 BFGS: 153 19:20:15 -1359.670638 0.0612 BFGS: 154 19:20:21 -1359.673147 0.0609 BFGS: 155 19:20:25 -1359.675641 0.0605 BFGS: 156 19:20:29 -1359.678121 0.0601 BFGS: 157 19:20:32 -1359.680585 0.0598 BFGS: 158 19:20:36 -1359.683034 0.0594 BFGS: 159 19:20:39 -1359.685469 0.0591 BFGS: 160 19:20:45 -1359.687888 0.0587 BFGS: 161 19:20:54 -1359.690293 0.0584 BFGS: 162 19:20:59 -1359.692683 0.0580 BFGS: 163 19:21:05 -1359.695058 0.0577 BFGS: 164 19:21:10 -1359.697419 0.0574 BFGS: 165 19:21:13 -1359.699765 0.0570 BFGS: 166 19:21:17 -1359.702097 0.0567 BFGS: 167 19:21:22 -1359.704414 0.0564 BFGS: 168 19:21:26 -1359.706717 0.0561 BFGS: 169 19:21:31 -1359.709006 0.0557 BFGS: 170 19:21:38 -1359.711281 0.0554 BFGS: 171 19:21:48 -1359.713542 0.0551 BFGS: 172 19:21:53 -1359.715790 0.0548 BFGS: 173 19:22:02 -1359.718023 0.0545 BFGS: 174 19:22:08 -1359.720243 0.0542 BFGS: 175 19:22:13 -1359.722450 0.0539 BFGS: 176 19:22:21 -1359.724644 0.0536 BFGS: 177 19:22:29 -1359.726824 0.0533 BFGS: 178 19:22:35 -1359.728991 0.0530 BFGS: 179 19:22:41 -1359.731146 0.0528 BFGS: 180 19:22:46 -1359.733288 0.0525 BFGS: 181 19:22:49 -1359.735417 0.0522 BFGS: 182 19:22:57 -1359.737534 0.0519 BFGS: 183 19:23:02 -1359.739639 0.0517 BFGS: 184 19:23:08 -1359.741732 0.0514 BFGS: 185 19:23:11 -1359.743812 0.0511 BFGS: 186 19:23:14 -1359.745881 0.0509 BFGS: 187 19:23:21 -1359.747939 0.0506 BFGS: 188 19:23:27 -1359.749984 0.0504 BFGS: 189 19:23:31 -1359.752019 0.0501 BFGS: 190 19:23:36 -1359.754042 0.0499 BFGS: 191 19:23:45 -1359.756054 0.0497 BFGS: 192 19:23:53 -1359.758056 0.0494 BFGS: 193 19:24:02 -1359.760046 0.0492 BFGS: 194 19:24:06 -1359.762026 0.0490 BFGS: 195 19:24:13 -1359.763996 0.0487 BFGS: 196 19:24:20 -1359.765955 0.0485 BFGS: 197 19:24:26 -1359.767905 0.0483 BFGS: 198 19:24:32 -1359.769844 0.0481 BFGS: 199 19:24:36 -1359.771773 0.0479 BFGS: 200 19:24:43 -1359.773693 0.0477 BFGS: 201 19:24:49 -1359.775603 0.0475 BFGS: 202 19:24:53 -1359.777504 0.0472 BFGS: 203 19:24:56 -1359.779395 0.0470 BFGS: 204 19:25:01 -1359.781278 0.0469 BFGS: 205 19:25:05 -1359.783151 0.0467 BFGS: 206 19:25:08 -1359.785016 0.0465 BFGS: 207 19:25:12 -1359.786872 0.0463 BFGS: 208 19:25:16 -1359.788719 0.0461 BFGS: 209 19:25:22 -1359.790558 0.0459 BFGS: 210 19:25:29 -1359.792389 0.0457 BFGS: 211 19:25:36 -1359.794212 0.0456 BFGS: 212 19:25:40 -1359.796026 0.0454 BFGS: 213 19:25:45 -1359.797833 0.0452 BFGS: 214 19:25:48 -1359.799632 0.0450 BFGS: 215 19:25:53 -1359.801423 0.0449 BFGS: 216 19:25:57 -1359.803207 0.0447 BFGS: 217 19:26:01 -1359.804983 0.0446 BFGS: 218 19:26:05 -1359.806753 0.0444 BFGS: 219 19:26:11 -1359.808515 0.0442 BFGS: 220 19:26:17 -1359.810270 0.0441 BFGS: 221 19:26:23 -1359.812018 0.0439 BFGS: 222 19:26:26 -1359.813760 0.0438 BFGS: 223 19:26:34 -1359.815495 0.0436 BFGS: 224 19:26:39 -1359.817223 0.0435 BFGS: 225 19:26:46 -1359.818945 0.0434 BFGS: 226 19:26:50 -1359.820660 0.0432 BFGS: 227 19:26:59 -1359.822370 0.0431 BFGS: 228 19:27:07 -1359.824073 0.0430 BFGS: 229 19:27:14 -1359.825771 0.0428 BFGS: 230 19:27:17 -1359.827462 0.0427 BFGS: 231 19:27:22 -1359.829148 0.0426 BFGS: 232 19:27:29 -1359.830828 0.0425 BFGS: 233 19:27:32 -1359.832503 0.0423 BFGS: 234 19:27:38 -1359.834172 0.0422 BFGS: 235 19:27:48 -1359.835836 0.0421 BFGS: 236 19:27:54 -1359.837494 0.0420 BFGS: 237 19:27:58 -1359.839148 0.0419 BFGS: 238 19:28:01 -1359.840796 0.0418 BFGS: 239 19:28:04 -1359.842440 0.0417 BFGS: 240 19:28:10 -1359.844078 0.0415 BFGS: 241 19:28:18 -1359.845712 0.0414 BFGS: 242 19:28:24 -1359.847341 0.0413 BFGS: 243 19:28:28 -1359.848966 0.0412 BFGS: 244 19:28:34 -1359.850586 0.0411 BFGS: 245 19:28:39 -1359.852201 0.0410 BFGS: 246 19:28:43 -1359.853813 0.0409 BFGS: 247 19:28:49 -1359.855420 0.0409 BFGS: 248 19:28:53 -1359.857023 0.0408 BFGS: 249 19:28:56 -1359.858622 0.0407 BFGS: 250 19:28:59 -1359.860216 0.0406 BFGS: 251 19:29:02 -1359.861807 0.0405 BFGS: 252 19:29:08 -1359.863394 0.0404 BFGS: 253 19:29:13 -1359.864978 0.0403 BFGS: 254 19:29:21 -1359.866557 0.0402 BFGS: 255 19:29:29 -1359.868133 0.0402 BFGS: 256 19:29:38 -1359.869706 0.0401 BFGS: 257 19:29:45 -1359.871275 0.0400 BFGS: 258 19:29:51 -1359.872840 0.0399 BFGS: 259 19:30:01 -1359.874403 0.0399 BFGS: 260 19:30:04 -1359.875962 0.0398 BFGS: 261 19:30:09 -1359.877517 0.0397 BFGS: 262 19:30:13 -1359.879070 0.0397 BFGS: 263 19:30:21 -1359.880620 0.0396 BFGS: 264 19:30:27 -1359.882166 0.0395 BFGS: 265 19:30:33 -1359.883710 0.0395 BFGS: 266 19:30:37 -1359.885251 0.0394 BFGS: 267 19:30:45 -1359.886789 0.0393 BFGS: 268 19:30:54 -1359.888322 0.0392 BFGS: 269 19:31:00 -1359.889853 0.0392 BFGS: 270 19:31:04 -1359.891380 0.0391 BFGS: 271 19:31:07 -1359.892904 0.0390 BFGS: 272 19:31:14 -1359.894425 0.0389 BFGS: 273 19:31:17 -1359.895943 0.0388 BFGS: 274 19:31:24 -1359.897458 0.0388 BFGS: 275 19:31:29 -1359.898970 0.0387 BFGS: 276 19:31:33 -1359.900479 0.0386 BFGS: 277 19:31:42 -1359.901985 0.0385 BFGS: 278 19:31:51 -1359.903488 0.0385 BFGS: 279 19:31:58 -1359.904988 0.0384 BFGS: 280 19:32:01 -1359.906486 0.0383 BFGS: 281 19:32:07 -1359.907980 0.0383 BFGS: 282 19:32:10 -1359.909472 0.0382 BFGS: 283 19:32:16 -1359.910961 0.0381 BFGS: 284 19:32:21 -1359.912448 0.0381 BFGS: 285 19:32:25 -1359.913932 0.0380 BFGS: 286 19:32:32 -1359.915413 0.0379 BFGS: 287 19:32:36 -1359.916892 0.0379 BFGS: 288 19:32:41 -1359.918368 0.0378 BFGS: 289 19:32:45 -1359.919841 0.0377 BFGS: 290 19:32:48 -1359.921313 0.0377 BFGS: 291 19:32:55 -1359.922781 0.0376 BFGS: 292 19:33:04 -1359.924248 0.0376 BFGS: 293 19:33:13 -1359.925712 0.0375 BFGS: 294 19:33:21 -1359.927174 0.0375 BFGS: 295 19:33:28 -1359.928633 0.0374 BFGS: 296 19:33:34 -1359.930090 0.0374 BFGS: 297 19:33:41 -1359.931545 0.0373 BFGS: 298 19:33:46 -1359.932998 0.0372 BFGS: 299 19:33:50 -1359.934449 0.0372 BFGS: 300 19:33:53 -1359.935897 0.0371 BFGS: 301 19:34:01 -1359.937344 0.0371 BFGS: 302 19:34:04 -1359.938788 0.0371 BFGS: 303 19:34:09 -1359.940231 0.0370 BFGS: 304 19:34:15 -1359.941671 0.0370 BFGS: 305 19:34:20 -1359.943110 0.0369 BFGS: 306 19:34:28 -1359.944547 0.0369 BFGS: 307 19:34:34 -1359.945981 0.0368 BFGS: 308 19:34:38 -1359.947414 0.0368 BFGS: 309 19:34:40 -1359.948846 0.0367 BFGS: 310 19:34:44 -1359.950275 0.0367 BFGS: 311 19:34:48 -1359.951703 0.0367 BFGS: 312 19:34:57 -1359.953129 0.0366 BFGS: 313 19:35:01 -1359.954553 0.0366 BFGS: 314 19:35:05 -1359.955976 0.0365 BFGS: 315 19:35:09 -1359.957397 0.0365 BFGS: 316 19:35:13 -1359.958816 0.0365 BFGS: 317 19:35:16 -1359.960234 0.0364 BFGS: 318 19:35:23 -1359.961650 0.0364 BFGS: 319 19:35:30 -1359.963065 0.0364 BFGS: 320 19:35:33 -1359.964479 0.0363 BFGS: 321 19:35:37 -1359.965891 0.0363 BFGS: 322 19:35:40 -1359.967301 0.0363 BFGS: 323 19:35:44 -1359.968710 0.0362 BFGS: 324 19:35:47 -1359.970117 0.0362 BFGS: 325 19:35:54 -1359.971521 0.0361 BFGS: 326 19:36:00 -1359.972923 0.0361 BFGS: 327 19:36:05 -1359.974322 0.0360 BFGS: 328 19:36:14 -1359.975718 0.0359 BFGS: 329 19:36:18 -1359.977113 0.0359 BFGS: 330 19:36:25 -1359.978505 0.0358 BFGS: 331 19:36:35 -1359.979895 0.0358 BFGS: 332 19:36:41 -1359.981283 0.0357 BFGS: 333 19:36:46 -1359.982668 0.0356 BFGS: 334 19:36:53 -1359.984051 0.0356 BFGS: 335 19:36:56 -1359.985432 0.0355 BFGS: 336 19:36:59 -1359.986811 0.0355 BFGS: 337 19:37:02 -1359.988188 0.0354 BFGS: 338 19:37:08 -1359.989563 0.0354 BFGS: 339 19:37:17 -1359.990935 0.0353 BFGS: 340 19:37:23 -1359.992305 0.0352 BFGS: 341 19:37:28 -1359.993673 0.0352 BFGS: 342 19:37:34 -1359.995039 0.0351 BFGS: 343 19:37:37 -1359.996403 0.0351 BFGS: 344 19:37:42 -1359.997765 0.0350 BFGS: 345 19:37:46 -1359.999125 0.0350 BFGS: 346 19:37:54 -1360.000482 0.0349 BFGS: 347 19:37:57 -1360.001838 0.0349 BFGS: 348 19:38:02 -1360.003191 0.0348 BFGS: 349 19:38:06 -1360.004543 0.0348 BFGS: 350 19:38:09 -1360.005892 0.0347 BFGS: 351 19:38:14 -1360.007240 0.0347 BFGS: 352 19:38:21 -1360.008585 0.0346 BFGS: 353 19:38:25 -1360.009928 0.0346 BFGS: 354 19:38:31 -1360.011270 0.0345 BFGS: 355 19:38:37 -1360.012610 0.0345 BFGS: 356 19:38:42 -1360.013947 0.0344 BFGS: 357 19:38:47 -1360.015283 0.0344 BFGS: 358 19:38:52 -1360.016617 0.0343 BFGS: 359 19:39:00 -1360.017948 0.0343 BFGS: 360 19:39:07 -1360.019278 0.0342 BFGS: 361 19:39:13 -1360.020606 0.0342 BFGS: 362 19:39:17 -1360.021933 0.0341 BFGS: 363 19:39:25 -1360.023257 0.0341 BFGS: 364 19:39:28 -1360.024580 0.0340 BFGS: 365 19:39:34 -1360.025900 0.0340 BFGS: 366 19:39:38 -1360.027219 0.0339 BFGS: 367 19:39:42 -1360.028536 0.0339 BFGS: 368 19:39:51 -1360.029850 0.0338 BFGS: 369 19:39:54 -1360.031161 0.0337 BFGS: 370 19:40:04 -1360.032470 0.0337 BFGS: 371 19:40:07 -1360.033776 0.0336 BFGS: 372 19:40:12 -1360.035078 0.0335 BFGS: 373 19:40:20 -1360.036376 0.0334 BFGS: 374 19:40:25 -1360.037670 0.0333 BFGS: 375 19:40:33 -1360.038961 0.0332 BFGS: 376 19:40:37 -1360.040248 0.0330 BFGS: 377 19:40:41 -1360.041532 0.0329 BFGS: 378 19:40:44 -1360.042812 0.0328 BFGS: 379 19:40:53 -1360.044088 0.0327 BFGS: 380 19:41:00 -1360.045361 0.0326 BFGS: 381 19:41:03 -1360.046630 0.0325 BFGS: 382 19:41:07 -1360.047895 0.0324 BFGS: 383 19:41:13 -1360.049155 0.0323 BFGS: 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0.0026 BFGS: 718 20:08:21 -1360.237345 0.0025 BFGS: 719 20:08:27 -1360.237438 0.0025 BFGS: 720 20:08:30 -1360.237531 0.0025 BFGS: 721 20:08:34 -1360.237622 0.0024 BFGS: 722 20:08:39 -1360.237711 0.0024 BFGS: 723 20:08:46 -1360.237799 0.0024 BFGS: 724 20:08:52 -1360.237886 0.0023 BFGS: 725 20:08:59 -1360.237972 0.0023 BFGS: 726 20:09:06 -1360.238056 0.0023 BFGS: 727 20:09:13 -1360.238139 0.0022 BFGS: 728 20:09:18 -1360.238221 0.0022 BFGS: 729 20:09:22 -1360.238302 0.0022 BFGS: 730 20:09:25 -1360.238381 0.0021 BFGS: 731 20:09:31 -1360.238459 0.0021 BFGS: 732 20:09:38 -1360.238536 0.0021 BFGS: 733 20:09:41 -1360.238611 0.0020 BFGS: 734 20:09:44 -1360.238686 0.0020 BFGS: 735 20:09:49 -1360.238759 0.0020 BFGS: 736 20:09:55 -1360.238831 0.0019 BFGS: 737 20:10:01 -1360.238901 0.0019 BFGS: 738 20:10:04 -1360.238971 0.0019 BFGS: 739 20:10:08 -1360.239040 0.0019 BFGS: 740 20:10:10 -1360.239107 0.0018 BFGS: 741 20:10:14 -1360.239173 0.0018 BFGS: 742 20:10:17 -1360.239238 0.0018 BFGS: 743 20:10:21 -1360.239302 0.0017 BFGS: 744 20:10:26 -1360.239365 0.0017 BFGS: 745 20:10:30 -1360.239427 0.0017 BFGS: 746 20:10:34 -1360.239488 0.0017 BFGS: 747 20:10:39 -1360.239548 0.0016 BFGS: 748 20:10:44 -1360.239606 0.0016 BFGS: 749 20:10:50 -1360.239664 0.0016 BFGS: 750 20:10:53 -1360.239721 0.0016 BFGS: 751 20:10:55 -1360.239776 0.0015 BFGS: 752 20:10:58 -1360.239831 0.0015 BFGS: 753 20:11:01 -1360.239885 0.0015 BFGS: 754 20:11:04 -1360.239938 0.0015 BFGS: 755 20:11:11 -1360.239989 0.0014 BFGS: 756 20:11:18 -1360.240040 0.0014 BFGS: 757 20:11:24 -1360.240090 0.0014 BFGS: 758 20:11:30 -1360.240139 0.0014 BFGS: 759 20:11:36 -1360.240187 0.0013 BFGS: 760 20:11:43 -1360.240234 0.0013 BFGS: 761 20:11:47 -1360.240281 0.0013 BFGS: 762 20:11:51 -1360.240326 0.0013 BFGS: 763 20:11:57 -1360.240371 0.0012 BFGS: 764 20:12:04 -1360.240415 0.0012 BFGS: 765 20:12:10 -1360.240458 0.0012 BFGS: 766 20:12:15 -1360.240500 0.0012 BFGS: 767 20:12:22 -1360.240541 0.0012 BFGS: 768 20:12:27 -1360.240581 0.0011 BFGS: 769 20:12:34 -1360.240621 0.0011 BFGS: 770 20:12:38 -1360.240660 0.0011 BFGS: 771 20:12:41 -1360.240698 0.0011 BFGS: 772 20:12:47 -1360.240735 0.0010 BFGS: 773 20:12:51 -1360.240771 0.0010 BFGS: 774 20:12:53 -1360.240806 0.0010 BFGS: 775 20:12:58 -1360.240841 0.0010 BFGS: 776 20:13:03 -1360.240874 0.0010 BFGS: 777 20:13:06 -1360.240907 0.0009 BFGS: 778 20:13:11 -1360.240939 0.0009 BFGS: 779 20:13:14 -1360.240971 0.0009 BFGS: 780 20:13:18 -1360.241001 0.0009 BFGS: 781 20:13:22 -1360.241031 0.0009 BFGS: 782 20:13:25 -1360.241060 0.0008 BFGS: 783 20:13:27 -1360.241089 0.0008 BFGS: 784 20:13:30 -1360.241116 0.0008 BFGS: 785 20:13:35 -1360.241143 0.0008 BFGS: 786 20:13:39 -1360.241169 0.0008 BFGS: 787 20:13:43 -1360.241195 0.0007 BFGS: 788 20:13:48 -1360.241220 0.0007 BFGS: 789 20:13:52 -1360.241244 0.0007 BFGS: 790 20:13:57 -1360.241268 0.0007 BFGS: 791 20:14:00 -1360.241290 0.0007 BFGS: 792 20:14:06 -1360.241313 0.0007 BFGS: 793 20:14:09 -1360.241334 0.0006 BFGS: 794 20:14:12 -1360.241355 0.0006 BFGS: 795 20:14:14 -1360.241376 0.0006 BFGS: 796 20:14:19 -1360.241395 0.0006 BFGS: 797 20:14:23 -1360.241415 0.0006 BFGS: 798 20:14:25 -1360.241433 0.0006 BFGS: 799 20:14:29 -1360.241451 0.0005 BFGS: 800 20:14:32 -1360.241469 0.0005 BFGS: 801 20:14:38 -1360.241485 0.0005 BFGS: 802 20:14:42 -1360.241502 0.0005 BFGS: 803 20:14:47 -1360.241518 0.0005 BFGS: 804 20:14:49 -1360.241533 0.0005 BFGS: 805 20:14:52 -1360.241548 0.0005 BFGS: 806 20:14:56 -1360.241562 0.0004 BFGS: 807 20:15:02 -1360.241576 0.0004 BFGS: 808 20:15:06 -1360.241589 0.0004 BFGS: 809 20:15:11 -1360.241602 0.0004 BFGS: 810 20:15:14 -1360.241614 0.0004 BFGS: 811 20:15:18 -1360.241626 0.0004 BFGS: 812 20:15:21 -1360.241637 0.0004 BFGS: 813 20:15:26 -1360.241648 0.0003 BFGS: 814 20:15:29 -1360.241659 0.0003 BFGS: 815 20:15:34 -1360.241669 0.0003 BFGS: 816 20:15:39 -1360.241678 0.0003 BFGS: 817 20:15:42 -1360.241688 0.0003 BFGS: 818 20:15:48 -1360.241697 0.0003 BFGS: 819 20:15:53 -1360.241705 0.0003 BFGS: 820 20:15:56 -1360.241713 0.0003 BFGS: 821 20:15:59 -1360.241721 0.0003 BFGS: 822 20:16:03 -1360.241728 0.0002 BFGS: 823 20:16:08 -1360.241735 0.0002 BFGS: 824 20:16:12 -1360.241742 0.0002 BFGS: 825 20:16:14 -1360.241748 0.0002 BFGS: 826 20:16:19 -1360.241754 0.0002 BFGS: 827 20:16:22 -1360.241760 0.0002 BFGS: 828 20:16:27 -1360.241765 0.0002 BFGS: 829 20:16:30 -1360.241770 0.0002 BFGS: 830 20:16:33 -1360.241775 0.0002 BFGS: 831 20:16:36 -1360.241780 0.0002 BFGS: 832 20:16:39 -1360.241784 0.0002 BFGS: 833 20:16:42 -1360.241788 0.0001 BFGS: 834 20:16:46 -1360.241792 0.0001 BFGS: 835 20:16:49 -1360.241795 0.0001 BFGS: 836 20:16:53 -1360.241798 0.0001 BFGS: 837 20:16:56 -1360.241802 0.0001 BFGS: 838 20:16:59 -1360.241804 0.0001 BFGS: 839 20:17:03 -1360.241807 0.0001 BFGS: 840 20:17:05 -1360.241809 0.0001 BFGS: 841 20:17:11 -1360.241811 0.0001 BFGS: 842 20:17:15 -1360.241813 0.0001 BFGS: 843 20:17:21 -1360.241815 0.0001 BFGS: 844 20:17:28 -1360.241817 0.0001 BFGS: 845 20:17:31 -1360.241818 0.0001 BFGS: 846 20:17:34 -1360.241820 0.0001 BFGS: 847 20:17:41 -1360.241821 0.0001 BFGS: 848 20:17:48 -1360.241822 0.0001 BFGS: 849 20:17:55 -1360.241823 0.0000 BFGS: 850 20:17:59 -1360.241824 0.0000 BFGS: 851 20:18:05 -1360.241824 0.0000 BFGS: 852 20:18:07 -1360.241825 0.0000 BFGS: 853 20:18:14 -1360.241826 0.0000 BFGS: 854 20:18:20 -1360.241826 0.0000 BFGS: 855 20:18:28 -1360.241826 0.0000 BFGS: 856 20:18:31 -1360.241827 0.0000 BFGS: 857 20:18:35 -1360.241827 0.0000 BFGS: 858 20:18:40 -1360.241827 0.0000 BFGS: 859 20:18:44 -1360.241827 0.0000 BFGS: 860 20:18:50 -1360.241827 0.0000 BFGS: 861 20:18:56 -1360.241827 0.0000 BFGS: 862 20:19:01 -1360.241827 0.0000 BFGS: 863 20:19:09 -1360.241827 0.0000 BFGS: 864 20:19:12 -1360.241827 0.0000 BFGS: 865 20:19:15 -1360.241827 0.0000 BFGS: 866 20:19:21 -1360.241827 0.0000 BFGS: 867 20:19:24 -1360.241827 0.0000 BFGS: 868 20:19:27 -1360.241827 0.0000 BFGS: 869 20:19:29 -1360.241827 0.0000 BFGS: 870 20:19:33 -1360.241827 0.0000 BFGS: 871 20:19:38 -1360.241827 0.0000 BFGS: 872 20:19:40 -1360.241827 0.0000 BFGS: 873 20:19:45 -1360.241827 0.0000 Minimization converged after 873 steps. Maximum force component: 7.267674779271685e-09 eV/Angstrom Maximum stress component: 6.76654723033893e-11 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 = [[0.10349316 0.89650684 0.1496573 ] [0.10349316 0.20698632 0.1496573 ] [0.79301368 0.89650684 0.1496573 ] [0.89650684 0.10349316 0.8503427 ] [0.20698632 0.10349316 0.8503427 ] [0.89650684 0.79301368 0.8503427 ] [0.77015983 0.22984017 0.48299063] [0.77015983 0.54031966 0.48299063] [0.45968034 0.22984017 0.48299063] [0.56317351 0.43682649 0.18367603] [0.87365299 0.43682649 0.18367603] [0.56317351 0.12634701 0.18367603] [0.43682649 0.56317351 0.81632397] [0.43682649 0.87365299 0.81632397] [0.12634701 0.56317351 0.81632397] [0.22984017 0.77015983 0.51700937] [0.54031966 0.77015983 0.51700937] [0.22984017 0.45968034 0.51700937] [0.14467206 0.85532794 0.11202818] [0.14467206 0.28934413 0.11202818] [0.71065587 0.85532794 0.11202818] [0.85532794 0.14467206 0.88797182] [0.28934413 0.14467206 0.88797182] [0.85532794 0.71065587 0.88797182] [0.81133873 0.18866127 0.44536151] [0.81133873 0.62267746 0.44536151] [0.37732254 0.18866127 0.44536151] [0.5219946 0.4780054 0.22130516] [0.9560108 0.4780054 0.22130516] [0.5219946 0.0439892 0.22130516] [0.4780054 0.5219946 0.77869484] [0.4780054 0.9560108 0.77869484] [0.0439892 0.5219946 0.77869484] [0.18866127 0.81133873 0.55463849] [0.62267746 0.81133873 0.55463849] [0.18866127 0.37732254 0.55463849] [0.70251792 0.13376357 0.15756897] [0.86623643 0.56875434 0.15756897] [0.43124566 0.29748208 0.15756897] [0.13376357 0.70251792 0.84243103] [0.56875434 0.86623643 0.84243103] [0.29748208 0.43124566 0.84243103] [0.36918458 0.46709691 0.4909023 ] [0.53290309 0.90208768 0.4909023 ] [0.09791232 0.63081542 0.4909023 ] [0.80043024 0.03585125 0.17576437] [0.23542101 0.19956976 0.17576437] [0.96414875 0.76457899 0.17576437] [0.03585125 0.80043024 0.82423563] [0.19956976 0.23542101 0.82423563] [0.76457899 0.96414875 0.82423563] [0.46709691 0.36918458 0.5090977 ] [0.90208768 0.53290309 0.5090977 ] [0.63081542 0.09791232 0.5090977 ] [0.29748208 0.86623643 0.84243103] [0.13376357 0.43124566 0.84243103] [0.56875434 0.70251792 0.84243103] [0.86623643 0.29748208 0.15756897] [0.43124566 0.13376357 0.15756897] [0.70251792 0.56875434 0.15756897] [0.96414875 0.19956976 0.17576437] [0.80043024 0.76457899 0.17576437] [0.23542101 0.03585125 0.17576437] [0.53290309 0.63081542 0.4909023 ] [0.09791232 0.46709691 0.4909023 ] [0.36918458 0.90208768 0.4909023 ] [0.63081542 0.53290309 0.5090977 ] [0.46709691 0.09791232 0.5090977 ] [0.90208768 0.36918458 0.5090977 ] [0.19956976 0.96414875 0.82423563] [0.76457899 0.80043024 0.82423563] [0.03585125 0.23542101 0.82423563] [0.61306645 0.06622339 0.11764953] [0.93377661 0.54684307 0.11764953] [0.45315693 0.38693355 0.11764953] [0.06622339 0.61306645 0.88235047] [0.54684307 0.93377661 0.88235047] [0.38693355 0.45315693 0.88235047] [0.27973312 0.39955672 0.45098287] [0.60044328 0.8801764 0.45098287] [0.1198236 0.72026688 0.45098287] [0.73289005 0.94639979 0.2156838 ] [0.21350973 0.26710995 0.2156838 ] [0.05360021 0.78649027 0.2156838 ] [0.94639979 0.73289005 0.7843162 ] [0.26710995 0.21350973 0.7843162 ] [0.78649027 0.05360021 0.7843162 ] [0.39955672 0.27973312 0.54901713] [0.8801764 0.60044328 0.54901713] [0.72026688 0.1198236 0.54901713] [0.38693355 0.93377661 0.88235047] [0.06622339 0.45315693 0.88235047] [0.54684307 0.61306645 0.88235047] [0.93377661 0.38693355 0.11764953] [0.45315693 0.06622339 0.11764953] [0.61306645 0.54684307 0.11764953] [0.05360021 0.26710995 0.2156838 ] [0.73289005 0.78649027 0.2156838 ] [0.21350973 0.94639979 0.2156838 ] [0.60044328 0.72026688 0.45098287] [0.1198236 0.39955672 0.45098287] [0.27973312 0.8801764 0.45098287] [0.72026688 0.60044328 0.54901713] [0.39955672 0.1198236 0.54901713] [0.8801764 0.27973312 0.54901713] [0.26710995 0.05360021 0.7843162 ] [0.78649027 0.73289005 0.7843162 ] [0.94639979 0.21350973 0.7843162 ] [0.63076229 0.68422488 0.094305 ] [0.31577512 0.94653741 0.094305 ] [0.05346259 0.36923771 0.094305 ] [0.68422488 0.63076229 0.905695 ] [0.94653741 0.31577512 0.905695 ] [0.36923771 0.05346259 0.905695 ] [0.29742895 0.01755821 0.42763833] [0.98244179 0.27987075 0.42763833] [0.72012925 0.70257105 0.42763833] [0.35089154 0.96409562 0.23902834] [0.61320408 0.64910846 0.23902834] [0.03590438 0.38679592 0.23902834] [0.96409562 0.35089154 0.76097166] [0.64910846 0.61320408 0.76097166] [0.38679592 0.03590438 0.76097166] [0.01755821 0.29742895 0.57236167] [0.27987075 0.98244179 0.57236167] [0.70257105 0.72012925 0.57236167] [0.36923771 0.31577512 0.905695 ] [0.68422488 0.05346259 0.905695 ] [0.94653741 0.63076229 0.905695 ] [0.31577512 0.36923771 0.094305 ] [0.05346259 0.68422488 0.094305 ] [0.63076229 0.94653741 0.094305 ] [0.03590438 0.64910846 0.23902834] [0.35089154 0.38679592 0.23902834] [0.61320408 0.96409562 0.23902834] [0.98244179 0.70257105 0.42763833] [0.72012925 0.01755821 0.42763833] [0.29742895 0.27987075 0.42763833] [0.70257105 0.98244179 0.57236167] [0.01755821 0.72012925 0.57236167] [0.27987075 0.29742895 0.57236167] [0.64910846 0.03590438 0.76097166] [0.38679592 0.35089154 0.76097166] [0.96409562 0.61320408 0.76097166] [0.4921854 0.82855709 0.06499729] [0.17144291 0.66362832 0.06499729] [0.33637168 0.5078146 0.06499729] [0.82855709 0.4921854 0.93500271] [0.66362832 0.17144291 0.93500271] [0.5078146 0.33637168 0.93500271] [0.15885207 0.16189042 0.39833063] [0.83810958 0.99696165 0.39833063] [0.00303835 0.84114793 0.39833063] [0.49522375 0.82551874 0.26833604] [0.33029498 0.50477625 0.26833604] [0.17448126 0.66970502 0.26833604] [0.82551874 0.49522375 0.73166396] [0.50477625 0.33029498 0.73166396] [0.66970502 0.17448126 0.73166396] [0.16189042 0.15885207 0.60166937] [0.99696165 0.83810958 0.60166937] [0.84114793 0.00303835 0.60166937] [0.5078146 0.17144291 0.93500271] [0.82855709 0.33637168 0.93500271] [0.66362832 0.4921854 0.93500271] [0.17144291 0.5078146 0.06499729] [0.33637168 0.82855709 0.06499729] [0.4921854 0.66362832 0.06499729] [0.17448126 0.50477625 0.26833604] [0.49522375 0.66970502 0.26833604] [0.33029498 0.82551874 0.26833604] [0.83810958 0.84114793 0.39833063] [0.00303835 0.16189042 0.39833063] [0.15885207 0.99696165 0.39833063] [0.84114793 0.83810958 0.60166937] [0.16189042 0.00303835 0.60166937] [0.99696165 0.15885207 0.60166937] [0.50477625 0.17448126 0.73166396] [0.66970502 0.49522375 0.73166396] [0.82551874 0.33029498 0.73166396]] cellpar = Cell([[9.06942494298675, -1.1890925272173627e-17, -2.2487953959543203e-38], [-4.534712471493375, 7.85435239834276, -3.0058314773125695e-38], [-4.387912977532125e-39, -1.8274688732207779e-37, 32.29971585529805]]) forces = [[ 1.31212112e-09 -7.57553483e-10 -5.71196665e-10] [ 1.36174335e-25 1.51510697e-09 -5.71196665e-10] [-1.31212112e-09 -7.57553483e-10 -5.71196665e-10] [-1.31212112e-09 7.57553483e-10 5.71196665e-10] [ 1.31212112e-09 7.57553483e-10 5.71196665e-10] [ 6.29074681e-25 -1.51510697e-09 5.71196665e-10] [ 1.31212112e-09 -7.57553483e-10 -5.71196665e-10] [ 1.89547650e-26 1.51510697e-09 -5.71196665e-10] [-1.31212112e-09 -7.57553483e-10 -5.71196665e-10] [-1.31212112e-09 7.57553483e-10 5.71196665e-10] [ 1.31212112e-09 7.57553483e-10 5.71196665e-10] [-1.49996328e-25 -1.51510697e-09 5.71196665e-10] [ 1.31212112e-09 -7.57553483e-10 -5.71196665e-10] [-4.98033118e-25 1.51510697e-09 -5.71196665e-10] [-1.31212112e-09 -7.57553483e-10 -5.71196665e-10] [-1.31212112e-09 7.57553483e-10 5.71196665e-10] [ 1.31212112e-09 7.57553483e-10 5.71196665e-10] [-1.22352342e-25 -1.51510697e-09 5.71196665e-10] [-4.60062774e-09 2.65617366e-09 6.90913618e-09] [ 5.29308772e-25 -5.31234732e-09 6.90913618e-09] [ 4.60062774e-09 2.65617366e-09 6.90913618e-09] [ 4.60062774e-09 -2.65617366e-09 -6.90913618e-09] [-4.60062774e-09 -2.65617366e-09 -6.90913618e-09] [-8.87611104e-25 5.31234732e-09 -6.90913618e-09] [-4.60062774e-09 2.65617366e-09 6.90913618e-09] [ 4.74020798e-25 -5.31234732e-09 6.90913618e-09] [ 4.60062774e-09 2.65617366e-09 6.90913618e-09] [ 4.60062774e-09 -2.65617366e-09 -6.90913618e-09] [-4.60062774e-09 -2.65617366e-09 -6.90913618e-09] [-5.84596745e-25 5.31234732e-09 -6.90913618e-09] [-4.60062774e-09 2.65617366e-09 6.90913618e-09] [ 4.74020798e-25 -5.31234732e-09 6.90913618e-09] [ 4.60062774e-09 2.65617366e-09 6.90913618e-09] [ 4.60062774e-09 -2.65617366e-09 -6.90913618e-09] [-4.60062774e-09 -2.65617366e-09 -6.90913618e-09] [-1.35648938e-24 5.31234732e-09 -6.90913618e-09] [-3.77580355e-09 1.19221581e-09 4.37442780e-09] [ 8.55412598e-10 -3.86604970e-09 4.37442780e-09] [ 2.92039095e-09 2.67383389e-09 4.37442780e-09] [ 2.92039095e-09 -2.67383389e-09 -4.37442780e-09] [-3.77580355e-09 -1.19221581e-09 -4.37442780e-09] [ 8.55412598e-10 3.86604970e-09 -4.37442780e-09] [-3.77580355e-09 1.19221581e-09 4.37442780e-09] [ 8.55412598e-10 -3.86604970e-09 4.37442780e-09] [ 2.92039095e-09 2.67383389e-09 4.37442780e-09] [ 2.92039095e-09 -2.67383389e-09 -4.37442780e-09] [-3.77580355e-09 -1.19221581e-09 -4.37442780e-09] [ 8.55412598e-10 3.86604970e-09 -4.37442780e-09] [-3.77580355e-09 1.19221581e-09 4.37442780e-09] [ 8.55412598e-10 -3.86604970e-09 4.37442780e-09] [ 2.92039095e-09 2.67383389e-09 4.37442780e-09] [ 2.92039095e-09 -2.67383389e-09 -4.37442780e-09] [-3.77580355e-09 -1.19221581e-09 -4.37442780e-09] [ 8.55412598e-10 3.86604970e-09 -4.37442780e-09] [ 3.77580355e-09 -1.19221581e-09 -4.37442780e-09] [-8.55412598e-10 3.86604970e-09 -4.37442780e-09] [-2.92039095e-09 -2.67383389e-09 -4.37442780e-09] [-2.92039095e-09 2.67383389e-09 4.37442780e-09] [ 3.77580355e-09 1.19221581e-09 4.37442780e-09] [-8.55412598e-10 -3.86604970e-09 4.37442780e-09] [ 3.77580355e-09 -1.19221581e-09 -4.37442780e-09] [-8.55412598e-10 3.86604970e-09 -4.37442780e-09] [-2.92039095e-09 -2.67383389e-09 -4.37442780e-09] [-2.92039095e-09 2.67383389e-09 4.37442780e-09] [ 3.77580355e-09 1.19221581e-09 4.37442780e-09] [-8.55412598e-10 -3.86604970e-09 4.37442780e-09] [ 3.77580355e-09 -1.19221581e-09 -4.37442780e-09] [-8.55412598e-10 3.86604970e-09 -4.37442780e-09] [-2.92039095e-09 -2.67383389e-09 -4.37442780e-09] [-2.92039095e-09 2.67383389e-09 4.37442780e-09] [ 3.77580355e-09 1.19221581e-09 4.37442780e-09] [-8.55412598e-10 -3.86604970e-09 4.37442780e-09] [-4.14773768e-09 -7.04475122e-10 1.43405754e-10] [ 2.68396219e-09 -3.23980864e-09 1.43405754e-10] [ 1.46377549e-09 3.94428376e-09 1.43405754e-10] [ 1.46377549e-09 -3.94428376e-09 -1.43405754e-10] [-4.14773768e-09 7.04475122e-10 -1.43405754e-10] [ 2.68396219e-09 3.23980864e-09 -1.43405754e-10] [-4.14773768e-09 -7.04475122e-10 1.43405754e-10] [ 2.68396219e-09 -3.23980864e-09 1.43405754e-10] [ 1.46377549e-09 3.94428376e-09 1.43405754e-10] [ 1.46377549e-09 -3.94428376e-09 -1.43405754e-10] [-4.14773768e-09 7.04475122e-10 -1.43405754e-10] [ 2.68396219e-09 3.23980864e-09 -1.43405754e-10] [-4.14773768e-09 -7.04475122e-10 1.43405754e-10] [ 2.68396219e-09 -3.23980864e-09 1.43405754e-10] [ 1.46377549e-09 3.94428376e-09 1.43405754e-10] [ 1.46377549e-09 -3.94428376e-09 -1.43405754e-10] [-4.14773768e-09 7.04475122e-10 -1.43405754e-10] [ 2.68396219e-09 3.23980864e-09 -1.43405754e-10] [ 4.14773768e-09 7.04475122e-10 -1.43405754e-10] [-2.68396219e-09 3.23980864e-09 -1.43405754e-10] [-1.46377549e-09 -3.94428376e-09 -1.43405754e-10] [-1.46377549e-09 3.94428376e-09 1.43405754e-10] [ 4.14773768e-09 -7.04475122e-10 1.43405754e-10] [-2.68396219e-09 -3.23980864e-09 1.43405754e-10] [ 4.14773768e-09 7.04475122e-10 -1.43405754e-10] [-2.68396219e-09 3.23980864e-09 -1.43405754e-10] [-1.46377549e-09 -3.94428376e-09 -1.43405754e-10] [-1.46377549e-09 3.94428376e-09 1.43405754e-10] [ 4.14773768e-09 -7.04475122e-10 1.43405754e-10] [-2.68396219e-09 -3.23980864e-09 1.43405754e-10] [ 4.14773768e-09 7.04475122e-10 -1.43405754e-10] [-2.68396219e-09 3.23980864e-09 -1.43405754e-10] [-1.46377549e-09 -3.94428376e-09 -1.43405754e-10] [-1.46377549e-09 3.94428376e-09 1.43405754e-10] [ 4.14773768e-09 -7.04475122e-10 1.43405754e-10] [-2.68396219e-09 -3.23980864e-09 1.43405754e-10] [ 1.25013684e-09 1.43611564e-09 -4.47886913e-10] [-1.86878105e-09 3.64592437e-10 -4.47886913e-10] [ 6.18644210e-10 -1.80070808e-09 -4.47886913e-10] [ 6.18644210e-10 1.80070808e-09 4.47886913e-10] [ 1.25013684e-09 -1.43611564e-09 4.47886913e-10] [-1.86878105e-09 -3.64592437e-10 4.47886913e-10] [ 1.25013684e-09 1.43611564e-09 -4.47886913e-10] [-1.86878105e-09 3.64592437e-10 -4.47886913e-10] [ 6.18644210e-10 -1.80070808e-09 -4.47886913e-10] [ 6.18644210e-10 1.80070808e-09 4.47886913e-10] [ 1.25013684e-09 -1.43611564e-09 4.47886913e-10] [-1.86878105e-09 -3.64592437e-10 4.47886913e-10] [ 1.25013684e-09 1.43611564e-09 -4.47886913e-10] [-1.86878105e-09 3.64592437e-10 -4.47886913e-10] [ 6.18644210e-10 -1.80070808e-09 -4.47886913e-10] [ 6.18644210e-10 1.80070808e-09 4.47886913e-10] [ 1.25013684e-09 -1.43611564e-09 4.47886913e-10] [-1.86878105e-09 -3.64592437e-10 4.47886913e-10] [-1.25013684e-09 -1.43611564e-09 4.47886913e-10] [ 1.86878105e-09 -3.64592437e-10 4.47886913e-10] [-6.18644210e-10 1.80070808e-09 4.47886913e-10] [-6.18644210e-10 -1.80070808e-09 -4.47886913e-10] [-1.25013684e-09 1.43611564e-09 -4.47886913e-10] [ 1.86878105e-09 3.64592437e-10 -4.47886913e-10] [-1.25013684e-09 -1.43611564e-09 4.47886913e-10] [ 1.86878105e-09 -3.64592437e-10 4.47886913e-10] [-6.18644210e-10 1.80070808e-09 4.47886913e-10] [-6.18644210e-10 -1.80070808e-09 -4.47886913e-10] [-1.25013684e-09 1.43611564e-09 -4.47886913e-10] [ 1.86878105e-09 3.64592437e-10 -4.47886913e-10] [-1.25013684e-09 -1.43611564e-09 4.47886913e-10] [ 1.86878105e-09 -3.64592437e-10 4.47886913e-10] [-6.18644210e-10 1.80070808e-09 4.47886913e-10] [-6.18644210e-10 -1.80070808e-09 -4.47886913e-10] [-1.25013684e-09 1.43611564e-09 -4.47886913e-10] [ 1.86878105e-09 3.64592437e-10 -4.47886913e-10] [ 3.17568166e-09 -6.55850732e-09 -6.63389828e-10] [ 4.09199312e-09 6.02947465e-09 -6.63389828e-10] [-7.26767478e-09 5.29032668e-10 -6.63389828e-10] [-7.26767478e-09 -5.29032668e-10 6.63389828e-10] [ 3.17568166e-09 6.55850732e-09 6.63389828e-10] [ 4.09199312e-09 -6.02947465e-09 6.63389828e-10] [ 3.17568166e-09 -6.55850732e-09 -6.63389828e-10] [ 4.09199312e-09 6.02947465e-09 -6.63389828e-10] [-7.26767478e-09 5.29032668e-10 -6.63389828e-10] [-7.26767478e-09 -5.29032668e-10 6.63389828e-10] [ 3.17568166e-09 6.55850732e-09 6.63389828e-10] [ 4.09199312e-09 -6.02947465e-09 6.63389828e-10] [ 3.17568166e-09 -6.55850732e-09 -6.63389828e-10] [ 4.09199312e-09 6.02947465e-09 -6.63389828e-10] [-7.26767478e-09 5.29032668e-10 -6.63389828e-10] [-7.26767478e-09 -5.29032668e-10 6.63389828e-10] [ 3.17568166e-09 6.55850732e-09 6.63389828e-10] [ 4.09199312e-09 -6.02947465e-09 6.63389828e-10] [-3.17568166e-09 6.55850732e-09 6.63389828e-10] [-4.09199312e-09 -6.02947465e-09 6.63389828e-10] [ 7.26767478e-09 -5.29032668e-10 6.63389828e-10] [ 7.26767478e-09 5.29032668e-10 -6.63389828e-10] [-3.17568166e-09 -6.55850732e-09 -6.63389828e-10] [-4.09199312e-09 6.02947465e-09 -6.63389828e-10] [-3.17568166e-09 6.55850732e-09 6.63389828e-10] [-4.09199312e-09 -6.02947465e-09 6.63389828e-10] [ 7.26767478e-09 -5.29032668e-10 6.63389828e-10] [ 7.26767478e-09 5.29032668e-10 -6.63389828e-10] [-3.17568166e-09 -6.55850732e-09 -6.63389828e-10] [-4.09199312e-09 6.02947465e-09 -6.63389828e-10] [-3.17568166e-09 6.55850732e-09 6.63389828e-10] [-4.09199312e-09 -6.02947465e-09 6.63389828e-10] [ 7.26767478e-09 -5.29032668e-10 6.63389828e-10] [ 7.26767478e-09 5.29032668e-10 -6.63389828e-10] [-3.17568166e-09 -6.55850732e-09 -6.63389828e-10] [-4.09199312e-09 6.02947465e-09 -6.63389828e-10]] stress = [ 2.92024919e-11 2.92024919e-11 6.76654723e-11 -8.29201504e-33 -4.78739712e-33 -1.24389616e-26] energy per atom = -0.24317376520526246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0