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_2019v2_C__MO_956135237832_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 19:04:52 -1352.890761 1.0245 BFGS: 1 19:04:56 -1354.579169 0.7140 BFGS: 2 19:05:02 -1356.398810 0.6218 BFGS: 3 19:05:10 -1356.861544 0.5204 BFGS: 4 19:05:17 -1357.458299 0.2677 BFGS: 5 19:05:25 -1357.562690 0.1739 BFGS: 6 19:05:31 -1357.635770 0.1330 BFGS: 7 19:05:40 -1357.671645 0.1349 BFGS: 8 19:05:45 -1357.705059 0.1112 BFGS: 9 19:05:48 -1357.726047 0.0872 BFGS: 10 19:05:59 -1357.745207 0.0745 BFGS: 11 19:06:09 -1357.759664 0.0762 BFGS: 12 19:06:17 -1357.771510 0.0809 BFGS: 13 19:06:21 -1357.780747 0.0692 BFGS: 14 19:06:26 -1357.786916 0.0406 BFGS: 15 19:06:34 -1357.789519 0.0422 BFGS: 16 19:06:41 -1357.790368 0.0417 BFGS: 17 19:06:47 -1357.791005 0.0403 BFGS: 18 19:06:51 -1357.792060 0.0376 BFGS: 19 19:06:56 -1357.793410 0.0339 BFGS: 20 19:07:05 -1357.794720 0.0305 BFGS: 21 19:07:12 -1357.795735 0.0287 BFGS: 22 19:07:19 -1357.796783 0.0278 BFGS: 23 19:07:28 -1357.798386 0.0266 BFGS: 24 19:07:32 -1357.800851 0.0320 BFGS: 25 19:07:35 -1357.803741 0.0306 BFGS: 26 19:07:43 -1357.806025 0.0320 BFGS: 27 19:07:51 -1357.807471 0.0301 BFGS: 28 19:07:58 -1357.808751 0.0243 BFGS: 29 19:08:06 -1357.810227 0.0270 BFGS: 30 19:08:12 -1357.811776 0.0265 BFGS: 31 19:08:18 -1357.813138 0.0241 BFGS: 32 19:08:24 -1357.814298 0.0268 BFGS: 33 19:08:30 -1357.815458 0.0288 BFGS: 34 19:08:38 -1357.816629 0.0305 BFGS: 35 19:08:46 -1357.817524 0.0315 BFGS: 36 19:08:52 -1357.817988 0.0321 BFGS: 37 19:08:59 -1357.818216 0.0326 BFGS: 38 19:09:03 -1357.818386 0.0332 BFGS: 39 19:09:12 -1357.818548 0.0339 BFGS: 40 19:09:21 -1357.818749 0.0347 BFGS: 41 19:09:26 -1357.819108 0.0356 BFGS: 42 19:09:33 -1357.819897 0.0367 BFGS: 43 19:09:40 -1357.821583 0.0404 BFGS: 44 19:09:50 -1357.823475 0.0499 BFGS: 45 19:09:58 -1357.825587 0.0556 BFGS: 46 19:10:07 -1357.827853 0.0589 BFGS: 47 19:10:16 -1357.830215 0.0605 BFGS: 48 19:10:20 -1357.832621 0.0608 BFGS: 49 19:10:27 -1357.835027 0.0600 BFGS: 50 19:10:33 -1357.837403 0.0584 BFGS: 51 19:10:39 -1357.839718 0.0562 BFGS: 52 19:10:48 -1357.841946 0.0536 BFGS: 53 19:10:55 -1357.844067 0.0505 BFGS: 54 19:11:03 -1357.846064 0.0472 BFGS: 55 19:11:10 -1357.847924 0.0436 BFGS: 56 19:11:18 -1357.849640 0.0399 BFGS: 57 19:11:26 -1357.851202 0.0361 BFGS: 58 19:11:35 -1357.852607 0.0322 BFGS: 59 19:11:42 -1357.853852 0.0295 BFGS: 60 19:11:48 -1357.854934 0.0287 BFGS: 61 19:11:54 -1357.855853 0.0279 BFGS: 62 19:12:01 -1357.856609 0.0271 BFGS: 63 19:12:05 -1357.857203 0.0264 BFGS: 64 19:12:10 -1357.857637 0.0256 BFGS: 65 19:12:18 -1357.857915 0.0248 BFGS: 66 19:12:21 -1357.858039 0.0240 BFGS: 67 19:12:29 -1357.858064 0.0237 BFGS: 68 19:12:33 -1357.858143 0.0231 BFGS: 69 19:12:36 -1357.858326 0.0222 BFGS: 70 19:12:41 -1357.858739 0.0217 BFGS: 71 19:12:47 -1357.859371 0.0229 BFGS: 72 19:12:56 -1357.860247 0.0238 BFGS: 73 19:13:04 -1357.861315 0.0254 BFGS: 74 19:13:12 -1357.862497 0.0303 BFGS: 75 19:13:16 -1357.863729 0.0343 BFGS: 76 19:13:20 -1357.864977 0.0377 BFGS: 77 19:13:23 -1357.866226 0.0404 BFGS: 78 19:13:28 -1357.867469 0.0427 BFGS: 79 19:13:34 -1357.868705 0.0445 BFGS: 80 19:13:42 -1357.869935 0.0461 BFGS: 81 19:13:53 -1357.871158 0.0473 BFGS: 82 19:13:57 -1357.872376 0.0484 BFGS: 83 19:14:06 -1357.873589 0.0493 BFGS: 84 19:14:11 -1357.874797 0.0501 BFGS: 85 19:14:17 -1357.875999 0.0507 BFGS: 86 19:14:20 -1357.877196 0.0512 BFGS: 87 19:14:24 -1357.878387 0.0515 BFGS: 88 19:14:27 -1357.879572 0.0518 BFGS: 89 19:14:33 -1357.880751 0.0521 BFGS: 90 19:14:38 -1357.881923 0.0522 BFGS: 91 19:14:42 -1357.883088 0.0523 BFGS: 92 19:14:49 -1357.884246 0.0523 BFGS: 93 19:14:53 -1357.885396 0.0523 BFGS: 94 19:14:56 -1357.886538 0.0522 BFGS: 95 19:15:01 -1357.887671 0.0521 BFGS: 96 19:15:06 -1357.888796 0.0520 BFGS: 97 19:15:13 -1357.889912 0.0518 BFGS: 98 19:15:23 -1357.891018 0.0516 BFGS: 99 19:15:33 -1357.892115 0.0514 BFGS: 100 19:15:40 -1357.893203 0.0511 BFGS: 101 19:15:48 -1357.894281 0.0508 BFGS: 102 19:15:53 -1357.895348 0.0505 BFGS: 103 19:16:01 -1357.896406 0.0502 BFGS: 104 19:16:06 -1357.897453 0.0499 BFGS: 105 19:16:15 -1357.898490 0.0496 BFGS: 106 19:16:21 -1357.899517 0.0492 BFGS: 107 19:16:30 -1357.900533 0.0488 BFGS: 108 19:16:34 -1357.901539 0.0485 BFGS: 109 19:16:41 -1357.902535 0.0481 BFGS: 110 19:16:44 -1357.903520 0.0477 BFGS: 111 19:16:49 -1357.904495 0.0474 BFGS: 112 19:16:54 -1357.905459 0.0470 BFGS: 113 19:16:58 -1357.906414 0.0466 BFGS: 114 19:17:01 -1357.907357 0.0462 BFGS: 115 19:17:04 -1357.908291 0.0458 BFGS: 116 19:17:08 -1357.909215 0.0454 BFGS: 117 19:17:15 -1357.910129 0.0451 BFGS: 118 19:17:24 -1357.911032 0.0447 BFGS: 119 19:17:31 -1357.911926 0.0443 BFGS: 120 19:17:38 -1357.912811 0.0439 BFGS: 121 19:17:45 -1357.913686 0.0435 BFGS: 122 19:17:48 -1357.914551 0.0432 BFGS: 123 19:17:54 -1357.915407 0.0428 BFGS: 124 19:17:59 -1357.916254 0.0424 BFGS: 125 19:18:03 -1357.917091 0.0421 BFGS: 126 19:18:07 -1357.917920 0.0417 BFGS: 127 19:18:10 -1357.918740 0.0414 BFGS: 128 19:18:14 -1357.919551 0.0410 BFGS: 129 19:18:21 -1357.920354 0.0407 BFGS: 130 19:18:27 -1357.921148 0.0403 BFGS: 131 19:18:34 -1357.921935 0.0400 BFGS: 132 19:18:40 -1357.922713 0.0397 BFGS: 133 19:18:45 -1357.923483 0.0393 BFGS: 134 19:18:53 -1357.924245 0.0390 BFGS: 135 19:18:57 -1357.924999 0.0387 BFGS: 136 19:19:05 -1357.925746 0.0384 BFGS: 137 19:19:10 -1357.926486 0.0381 BFGS: 138 19:19:20 -1357.927219 0.0378 BFGS: 139 19:19:23 -1357.927944 0.0375 BFGS: 140 19:19:27 -1357.928662 0.0372 BFGS: 141 19:19:33 -1357.929374 0.0369 BFGS: 142 19:19:37 -1357.930078 0.0366 BFGS: 143 19:19:43 -1357.930777 0.0364 BFGS: 144 19:19:49 -1357.931469 0.0361 BFGS: 145 19:19:54 -1357.932154 0.0359 BFGS: 146 19:19:58 -1357.932834 0.0356 BFGS: 147 19:20:02 -1357.933507 0.0354 BFGS: 148 19:20:09 -1357.934175 0.0351 BFGS: 149 19:20:17 -1357.934837 0.0349 BFGS: 150 19:20:20 -1357.935493 0.0346 BFGS: 151 19:20:23 -1357.936144 0.0344 BFGS: 152 19:20:27 -1357.936790 0.0342 BFGS: 153 19:20:31 -1357.937430 0.0340 BFGS: 154 19:20:35 -1357.938066 0.0338 BFGS: 155 19:20:40 -1357.938696 0.0336 BFGS: 156 19:20:46 -1357.939322 0.0334 BFGS: 157 19:20:52 -1357.939943 0.0332 BFGS: 158 19:21:02 -1357.940559 0.0330 BFGS: 159 19:21:10 -1357.941171 0.0328 BFGS: 160 19:21:14 -1357.941779 0.0326 BFGS: 161 19:21:18 -1357.942383 0.0325 BFGS: 162 19:21:24 -1357.942982 0.0323 BFGS: 163 19:21:30 -1357.943578 0.0321 BFGS: 164 19:21:40 -1357.944169 0.0320 BFGS: 165 19:21:45 -1357.944757 0.0318 BFGS: 166 19:21:55 -1357.945342 0.0317 BFGS: 167 19:21:59 -1357.945923 0.0316 BFGS: 168 19:22:08 -1357.946500 0.0314 BFGS: 169 19:22:13 -1357.947075 0.0313 BFGS: 170 19:22:17 -1357.947646 0.0312 BFGS: 171 19:22:23 -1357.948214 0.0310 BFGS: 172 19:22:26 -1357.948779 0.0309 BFGS: 173 19:22:30 -1357.949342 0.0308 BFGS: 174 19:22:33 -1357.949901 0.0307 BFGS: 175 19:22:38 -1357.950458 0.0306 BFGS: 176 19:22:43 -1357.951013 0.0305 BFGS: 177 19:22:48 -1357.951565 0.0304 BFGS: 178 19:22:54 -1357.952114 0.0304 BFGS: 179 19:23:02 -1357.952662 0.0303 BFGS: 180 19:23:07 -1357.953207 0.0302 BFGS: 181 19:23:14 -1357.953750 0.0301 BFGS: 182 19:23:19 -1357.954292 0.0301 BFGS: 183 19:23:23 -1357.954831 0.0300 BFGS: 184 19:23:31 -1357.955369 0.0299 BFGS: 185 19:23:34 -1357.955905 0.0299 BFGS: 186 19:23:42 -1357.956440 0.0298 BFGS: 187 19:23:45 -1357.956973 0.0298 BFGS: 188 19:23:48 -1357.957504 0.0297 BFGS: 189 19:23:57 -1357.958034 0.0297 BFGS: 190 19:24:01 -1357.958563 0.0297 BFGS: 191 19:24:10 -1357.959091 0.0296 BFGS: 192 19:24:16 -1357.959618 0.0296 BFGS: 193 19:24:22 -1357.960144 0.0296 BFGS: 194 19:24:27 -1357.960668 0.0296 BFGS: 195 19:24:30 -1357.961192 0.0296 BFGS: 196 19:24:37 -1357.961716 0.0295 BFGS: 197 19:24:45 -1357.962240 0.0295 BFGS: 198 19:24:49 -1357.962764 0.0295 BFGS: 199 19:24:53 -1357.963288 0.0295 BFGS: 200 19:24:57 -1357.963813 0.0295 BFGS: 201 19:25:03 -1357.964339 0.0295 BFGS: 202 19:25:10 -1357.964865 0.0295 BFGS: 203 19:25:14 -1357.965392 0.0294 BFGS: 204 19:25:17 -1357.965920 0.0294 BFGS: 205 19:25:21 -1357.966449 0.0294 BFGS: 206 19:25:29 -1357.966979 0.0294 BFGS: 207 19:25:36 -1357.967510 0.0293 BFGS: 208 19:25:41 -1357.968041 0.0293 BFGS: 209 19:25:46 -1357.968574 0.0293 BFGS: 210 19:25:49 -1357.969108 0.0292 BFGS: 211 19:25:53 -1357.969644 0.0292 BFGS: 212 19:25:56 -1357.970180 0.0292 BFGS: 213 19:26:00 -1357.970718 0.0291 BFGS: 214 19:26:03 -1357.971257 0.0291 BFGS: 215 19:26:11 -1357.971797 0.0290 BFGS: 216 19:26:18 -1357.972339 0.0290 BFGS: 217 19:26:21 -1357.972882 0.0289 BFGS: 218 19:26:23 -1357.973426 0.0289 BFGS: 219 19:26:29 -1357.973972 0.0288 BFGS: 220 19:26:37 -1357.974520 0.0288 BFGS: 221 19:26:42 -1357.975069 0.0287 BFGS: 222 19:26:45 -1357.975619 0.0287 BFGS: 223 19:26:53 -1357.976171 0.0286 BFGS: 224 19:26:58 -1357.976724 0.0285 BFGS: 225 19:27:04 -1357.977279 0.0285 BFGS: 226 19:27:11 -1357.977836 0.0284 BFGS: 227 19:27:15 -1357.978394 0.0283 BFGS: 228 19:27:18 -1357.978954 0.0283 BFGS: 229 19:27:24 -1357.979516 0.0282 BFGS: 230 19:27:27 -1357.980079 0.0281 BFGS: 231 19:27:33 -1357.980644 0.0281 BFGS: 232 19:27:39 -1357.981210 0.0280 BFGS: 233 19:27:43 -1357.981779 0.0279 BFGS: 234 19:27:49 -1357.982349 0.0278 BFGS: 235 19:27:54 -1357.982921 0.0278 BFGS: 236 19:27:58 -1357.983494 0.0277 BFGS: 237 19:28:05 -1357.984070 0.0276 BFGS: 238 19:28:09 -1357.984647 0.0275 BFGS: 239 19:28:14 -1357.985226 0.0274 BFGS: 240 19:28:17 -1357.985807 0.0274 BFGS: 241 19:28:25 -1357.986389 0.0273 BFGS: 242 19:28:35 -1357.986974 0.0272 BFGS: 243 19:28:41 -1357.987560 0.0271 BFGS: 244 19:28:46 -1357.988148 0.0270 BFGS: 245 19:28:55 -1357.988739 0.0269 BFGS: 246 19:29:04 -1357.989330 0.0269 BFGS: 247 19:29:15 -1357.989924 0.0268 BFGS: 248 19:29:23 -1357.990520 0.0267 BFGS: 249 19:29:28 -1357.991118 0.0266 BFGS: 250 19:29:35 -1357.991717 0.0265 BFGS: 251 19:29:42 -1357.992319 0.0264 BFGS: 252 19:29:47 -1357.992922 0.0264 BFGS: 253 19:29:54 -1357.993527 0.0263 BFGS: 254 19:30:02 -1357.994135 0.0262 BFGS: 255 19:30:05 -1357.994744 0.0261 BFGS: 256 19:30:09 -1357.995355 0.0260 BFGS: 257 19:30:13 -1357.995967 0.0259 BFGS: 258 19:30:21 -1357.996580 0.0258 BFGS: 259 19:30:27 -1357.997195 0.0258 BFGS: 260 19:30:34 -1357.997810 0.0257 BFGS: 261 19:30:38 -1357.998428 0.0256 BFGS: 262 19:30:42 -1357.999047 0.0255 BFGS: 263 19:30:49 -1357.999667 0.0255 BFGS: 264 19:30:52 -1358.000289 0.0254 BFGS: 265 19:31:00 -1358.000912 0.0253 BFGS: 266 19:31:08 -1358.001537 0.0252 BFGS: 267 19:31:18 -1358.002164 0.0252 BFGS: 268 19:31:21 -1358.002792 0.0251 BFGS: 269 19:31:25 -1358.003420 0.0250 BFGS: 270 19:31:30 -1358.004050 0.0250 BFGS: 271 19:31:38 -1358.004680 0.0249 BFGS: 272 19:31:45 -1358.005310 0.0248 BFGS: 273 19:31:54 -1358.005942 0.0248 BFGS: 274 19:31:59 -1358.006574 0.0247 BFGS: 275 19:32:02 -1358.007207 0.0247 BFGS: 276 19:32:05 -1358.007841 0.0246 BFGS: 277 19:32:09 -1358.008475 0.0246 BFGS: 278 19:32:13 -1358.009110 0.0245 BFGS: 279 19:32:17 -1358.009746 0.0245 BFGS: 280 19:32:26 -1358.010383 0.0244 BFGS: 281 19:32:33 -1358.011020 0.0244 BFGS: 282 19:32:37 -1358.011659 0.0244 BFGS: 283 19:32:41 -1358.012298 0.0243 BFGS: 284 19:32:45 -1358.012938 0.0243 BFGS: 285 19:32:48 -1358.013579 0.0242 BFGS: 286 19:32:56 -1358.014221 0.0242 BFGS: 287 19:33:03 -1358.014863 0.0241 BFGS: 288 19:33:12 -1358.015507 0.0241 BFGS: 289 19:33:16 -1358.016151 0.0241 BFGS: 290 19:33:20 -1358.016796 0.0240 BFGS: 291 19:33:27 -1358.017443 0.0240 BFGS: 292 19:33:32 -1358.018089 0.0240 BFGS: 293 19:33:34 -1358.018737 0.0239 BFGS: 294 19:33:39 -1358.019386 0.0239 BFGS: 295 19:33:45 -1358.020035 0.0238 BFGS: 296 19:33:50 -1358.020686 0.0238 BFGS: 297 19:33:57 -1358.021337 0.0238 BFGS: 298 19:34:01 -1358.021989 0.0237 BFGS: 299 19:34:07 -1358.022642 0.0237 BFGS: 300 19:34:11 -1358.023296 0.0237 BFGS: 301 19:34:16 -1358.023951 0.0236 BFGS: 302 19:34:23 -1358.024606 0.0236 BFGS: 303 19:34:30 -1358.025262 0.0236 BFGS: 304 19:34:38 -1358.025919 0.0235 BFGS: 305 19:34:40 -1358.026577 0.0235 BFGS: 306 19:34:45 -1358.027236 0.0235 BFGS: 307 19:34:51 -1358.027896 0.0234 BFGS: 308 19:34:55 -1358.028556 0.0234 BFGS: 309 19:35:01 -1358.029217 0.0234 BFGS: 310 19:35:04 -1358.029879 0.0233 BFGS: 311 19:35:08 -1358.030542 0.0233 BFGS: 312 19:35:12 -1358.031205 0.0233 BFGS: 313 19:35:18 -1358.031869 0.0232 BFGS: 314 19:35:22 -1358.032534 0.0232 BFGS: 315 19:35:30 -1358.033200 0.0232 BFGS: 316 19:35:33 -1358.033866 0.0232 BFGS: 317 19:35:37 -1358.034533 0.0231 BFGS: 318 19:35:41 -1358.035201 0.0231 BFGS: 319 19:35:48 -1358.035869 0.0231 BFGS: 320 19:35:51 -1358.036538 0.0230 BFGS: 321 19:35:54 -1358.037208 0.0230 BFGS: 322 19:36:02 -1358.037878 0.0230 BFGS: 323 19:36:06 -1358.038549 0.0230 BFGS: 324 19:36:12 -1358.039221 0.0229 BFGS: 325 19:36:16 -1358.039893 0.0229 BFGS: 326 19:36:23 -1358.040565 0.0229 BFGS: 327 19:36:29 -1358.041238 0.0229 BFGS: 328 19:36:34 -1358.041911 0.0228 BFGS: 329 19:36:40 -1358.042584 0.0228 BFGS: 330 19:36:47 -1358.043257 0.0228 BFGS: 331 19:36:53 -1358.043930 0.0228 BFGS: 332 19:36:56 -1358.044603 0.0228 BFGS: 333 19:37:02 -1358.045276 0.0228 BFGS: 334 19:37:08 -1358.045950 0.0227 BFGS: 335 19:37:15 -1358.046623 0.0227 BFGS: 336 19:37:24 -1358.047297 0.0227 BFGS: 337 19:37:32 -1358.047970 0.0227 BFGS: 338 19:37:39 -1358.048644 0.0227 BFGS: 339 19:37:44 -1358.049317 0.0227 BFGS: 340 19:37:49 -1358.049991 0.0227 BFGS: 341 19:37:53 -1358.050665 0.0227 BFGS: 342 19:37:56 -1358.051338 0.0227 BFGS: 343 19:38:00 -1358.052012 0.0227 BFGS: 344 19:38:03 -1358.052686 0.0227 BFGS: 345 19:38:08 -1358.053360 0.0227 BFGS: 346 19:38:17 -1358.054033 0.0226 BFGS: 347 19:38:25 -1358.054707 0.0226 BFGS: 348 19:38:30 -1358.055380 0.0226 BFGS: 349 19:38:36 -1358.056054 0.0226 BFGS: 350 19:38:39 -1358.056727 0.0226 BFGS: 351 19:38:45 -1358.057400 0.0226 BFGS: 352 19:38:49 -1358.058074 0.0226 BFGS: 353 19:38:51 -1358.058747 0.0226 BFGS: 354 19:38:56 -1358.059420 0.0226 BFGS: 355 19:39:01 -1358.060093 0.0226 BFGS: 356 19:39:08 -1358.060766 0.0226 BFGS: 357 19:39:11 -1358.061440 0.0226 BFGS: 358 19:39:16 -1358.062113 0.0226 BFGS: 359 19:39:23 -1358.062785 0.0226 BFGS: 360 19:39:26 -1358.063458 0.0226 BFGS: 361 19:39:31 -1358.064131 0.0226 BFGS: 362 19:39:36 -1358.064804 0.0226 BFGS: 363 19:39:40 -1358.065477 0.0226 BFGS: 364 19:39:44 -1358.066149 0.0226 BFGS: 365 19:39:49 -1358.066821 0.0225 BFGS: 366 19:39:57 -1358.067493 0.0225 BFGS: 367 19:40:05 -1358.068165 0.0225 BFGS: 368 19:40:08 -1358.068837 0.0225 BFGS: 369 19:40:13 -1358.069508 0.0224 BFGS: 370 19:40:19 -1358.070177 0.0224 BFGS: 371 19:40:22 -1358.070846 0.0223 BFGS: 372 19:40:26 -1358.071513 0.0223 BFGS: 373 19:40:31 -1358.072179 0.0222 BFGS: 374 19:40:36 -1358.072842 0.0222 BFGS: 375 19:40:39 -1358.073505 0.0221 BFGS: 376 19:40:43 -1358.074165 0.0221 BFGS: 377 19:40:52 -1358.074824 0.0220 BFGS: 378 19:41:01 -1358.075481 0.0219 BFGS: 379 19:41:07 -1358.076136 0.0219 BFGS: 380 19:41:12 -1358.076790 0.0218 BFGS: 381 19:41:17 -1358.077441 0.0218 BFGS: 382 19:41:21 -1358.078092 0.0217 BFGS: 383 19:41:25 -1358.078740 0.0217 BFGS: 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0.0023 BFGS: 718 20:09:32 -1358.186455 0.0023 BFGS: 719 20:09:39 -1358.186521 0.0022 BFGS: 720 20:09:43 -1358.186586 0.0022 BFGS: 721 20:09:48 -1358.186650 0.0022 BFGS: 722 20:09:56 -1358.186713 0.0021 BFGS: 723 20:10:02 -1358.186776 0.0021 BFGS: 724 20:10:06 -1358.186837 0.0021 BFGS: 725 20:10:12 -1358.186898 0.0021 BFGS: 726 20:10:16 -1358.186957 0.0020 BFGS: 727 20:10:23 -1358.187016 0.0020 BFGS: 728 20:10:29 -1358.187074 0.0020 BFGS: 729 20:10:32 -1358.187131 0.0019 BFGS: 730 20:10:36 -1358.187187 0.0019 BFGS: 731 20:10:42 -1358.187242 0.0019 BFGS: 732 20:10:46 -1358.187296 0.0018 BFGS: 733 20:10:51 -1358.187350 0.0018 BFGS: 734 20:10:56 -1358.187402 0.0018 BFGS: 735 20:11:02 -1358.187454 0.0018 BFGS: 736 20:11:08 -1358.187505 0.0017 BFGS: 737 20:11:15 -1358.187555 0.0017 BFGS: 738 20:11:19 -1358.187604 0.0017 BFGS: 739 20:11:25 -1358.187653 0.0016 BFGS: 740 20:11:33 -1358.187701 0.0016 BFGS: 741 20:11:39 -1358.187747 0.0016 BFGS: 742 20:11:45 -1358.187793 0.0016 BFGS: 743 20:11:51 -1358.187839 0.0015 BFGS: 744 20:11:58 -1358.187883 0.0015 BFGS: 745 20:12:04 -1358.187927 0.0015 BFGS: 746 20:12:08 -1358.187970 0.0015 BFGS: 747 20:12:11 -1358.188012 0.0014 BFGS: 748 20:12:14 -1358.188054 0.0014 BFGS: 749 20:12:17 -1358.188095 0.0014 BFGS: 750 20:12:20 -1358.188135 0.0014 BFGS: 751 20:12:25 -1358.188174 0.0013 BFGS: 752 20:12:30 -1358.188213 0.0013 BFGS: 753 20:12:35 -1358.188252 0.0013 BFGS: 754 20:12:40 -1358.188289 0.0013 BFGS: 755 20:12:44 -1358.188327 0.0013 BFGS: 756 20:12:49 -1358.188363 0.0012 BFGS: 757 20:12:55 -1358.188399 0.0012 BFGS: 758 20:13:01 -1358.188434 0.0012 BFGS: 759 20:13:08 -1358.188469 0.0012 BFGS: 760 20:13:12 -1358.188502 0.0012 BFGS: 761 20:13:17 -1358.188536 0.0011 BFGS: 762 20:13:23 -1358.188569 0.0011 BFGS: 763 20:13:26 -1358.188601 0.0011 BFGS: 764 20:13:29 -1358.188632 0.0011 BFGS: 765 20:13:33 -1358.188663 0.0011 BFGS: 766 20:13:37 -1358.188694 0.0010 BFGS: 767 20:13:44 -1358.188724 0.0010 BFGS: 768 20:13:48 -1358.188753 0.0010 BFGS: 769 20:13:53 -1358.188782 0.0010 BFGS: 770 20:13:58 -1358.188810 0.0010 BFGS: 771 20:14:01 -1358.188837 0.0009 BFGS: 772 20:14:04 -1358.188864 0.0009 BFGS: 773 20:14:08 -1358.188891 0.0009 BFGS: 774 20:14:11 -1358.188917 0.0009 BFGS: 775 20:14:16 -1358.188942 0.0009 BFGS: 776 20:14:21 -1358.188967 0.0008 BFGS: 777 20:14:27 -1358.188992 0.0008 BFGS: 778 20:14:33 -1358.189016 0.0008 BFGS: 779 20:14:38 -1358.189039 0.0008 BFGS: 780 20:14:44 -1358.189062 0.0008 BFGS: 781 20:14:48 -1358.189084 0.0008 BFGS: 782 20:14:51 -1358.189106 0.0007 BFGS: 783 20:14:58 -1358.189128 0.0007 BFGS: 784 20:15:03 -1358.189149 0.0007 BFGS: 785 20:15:08 -1358.189169 0.0007 BFGS: 786 20:15:13 -1358.189189 0.0007 BFGS: 787 20:15:16 -1358.189209 0.0007 BFGS: 788 20:15:19 -1358.189228 0.0006 BFGS: 789 20:15:24 -1358.189246 0.0006 BFGS: 790 20:15:27 -1358.189264 0.0006 BFGS: 791 20:15:31 -1358.189282 0.0006 BFGS: 792 20:15:38 -1358.189299 0.0006 BFGS: 793 20:15:42 -1358.189316 0.0006 BFGS: 794 20:15:45 -1358.189332 0.0006 BFGS: 795 20:15:49 -1358.189348 0.0005 BFGS: 796 20:15:54 -1358.189364 0.0005 BFGS: 797 20:15:56 -1358.189379 0.0005 BFGS: 798 20:15:59 -1358.189393 0.0005 BFGS: 799 20:16:02 -1358.189408 0.0005 BFGS: 800 20:16:06 -1358.189422 0.0005 BFGS: 801 20:16:10 -1358.189435 0.0005 BFGS: 802 20:16:14 -1358.189448 0.0004 BFGS: 803 20:16:17 -1358.189461 0.0004 BFGS: 804 20:16:20 -1358.189473 0.0004 BFGS: 805 20:16:23 -1358.189485 0.0004 BFGS: 806 20:16:28 -1358.189496 0.0004 BFGS: 807 20:16:31 -1358.189508 0.0004 BFGS: 808 20:16:34 -1358.189518 0.0004 BFGS: 809 20:16:37 -1358.189529 0.0004 BFGS: 810 20:16:42 -1358.189539 0.0003 BFGS: 811 20:16:47 -1358.189549 0.0003 BFGS: 812 20:16:50 -1358.189558 0.0003 BFGS: 813 20:16:57 -1358.189567 0.0003 BFGS: 814 20:17:02 -1358.189576 0.0003 BFGS: 815 20:17:05 -1358.189584 0.0003 BFGS: 816 20:17:10 -1358.189592 0.0003 BFGS: 817 20:17:17 -1358.189600 0.0003 BFGS: 818 20:17:23 -1358.189607 0.0003 BFGS: 819 20:17:27 -1358.189614 0.0002 BFGS: 820 20:17:34 -1358.189621 0.0002 BFGS: 821 20:17:38 -1358.189627 0.0002 BFGS: 822 20:17:44 -1358.189634 0.0002 BFGS: 823 20:17:48 -1358.189639 0.0002 BFGS: 824 20:17:50 -1358.189645 0.0002 BFGS: 825 20:17:52 -1358.189650 0.0002 BFGS: 826 20:17:56 -1358.189655 0.0002 BFGS: 827 20:18:03 -1358.189660 0.0002 BFGS: 828 20:18:08 -1358.189664 0.0002 BFGS: 829 20:18:16 -1358.189669 0.0002 BFGS: 830 20:18:22 -1358.189673 0.0001 BFGS: 831 20:18:26 -1358.189676 0.0001 BFGS: 832 20:18:32 -1358.189680 0.0001 BFGS: 833 20:18:38 -1358.189683 0.0001 BFGS: 834 20:18:43 -1358.189686 0.0001 BFGS: 835 20:18:50 -1358.189688 0.0001 BFGS: 836 20:18:54 -1358.189691 0.0001 BFGS: 837 20:19:00 -1358.189693 0.0001 BFGS: 838 20:19:06 -1358.189695 0.0001 BFGS: 839 20:19:10 -1358.189697 0.0001 BFGS: 840 20:19:18 -1358.189698 0.0001 BFGS: 841 20:19:23 -1358.189699 0.0001 BFGS: 842 20:19:30 -1358.189701 0.0000 BFGS: 843 20:19:35 -1358.189701 0.0000 BFGS: 844 20:19:42 -1358.189702 0.0000 BFGS: 845 20:19:49 -1358.189703 0.0000 BFGS: 846 20:19:55 -1358.189703 0.0000 BFGS: 847 20:20:01 -1358.189703 0.0000 BFGS: 848 20:20:09 -1358.189703 0.0000 BFGS: 849 20:20:13 -1358.189703 0.0000 BFGS: 850 20:20:17 -1358.189703 0.0000 BFGS: 851 20:20:22 -1358.189703 0.0000 BFGS: 852 20:20:27 -1358.189703 0.0000 BFGS: 853 20:20:31 -1358.189703 0.0000 BFGS: 854 20:20:34 -1358.189703 0.0000 BFGS: 855 20:20:37 -1358.189703 0.0000 BFGS: 856 20:20:41 -1358.189703 0.0000 BFGS: 857 20:20:45 -1358.189703 0.0000 BFGS: 858 20:20:49 -1358.189703 0.0000 BFGS: 859 20:20:53 -1358.189703 0.0000 Minimization converged after 859 steps. Maximum force component: 5.0676035949433825e-09 eV/Angstrom Maximum stress component: 9.418881539512855e-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 = [[0.10342251 0.89657749 0.14955353] [0.10342251 0.20684501 0.14955353] [0.79315499 0.89657749 0.14955353] [0.89657749 0.10342251 0.85044647] [0.20684501 0.10342251 0.85044647] [0.89657749 0.79315499 0.85044647] [0.77008917 0.22991083 0.48288686] [0.77008917 0.54017835 0.48288686] [0.45982165 0.22991083 0.48288686] [0.56324416 0.43675584 0.18377981] [0.87351168 0.43675584 0.18377981] [0.56324416 0.12648832 0.18377981] [0.43675584 0.56324416 0.81622019] [0.43675584 0.87351168 0.81622019] [0.12648832 0.56324416 0.81622019] [0.22991083 0.77008917 0.51711314] [0.54017835 0.77008917 0.51711314] [0.22991083 0.45982165 0.51711314] [0.14776591 0.85223409 0.11232275] [0.14776591 0.29553182 0.11232275] [0.70446818 0.85223409 0.11232275] [0.85223409 0.14776591 0.88767725] [0.29553182 0.14776591 0.88767725] [0.85223409 0.70446818 0.88767725] [0.81443258 0.18556742 0.44565608] [0.81443258 0.62886515 0.44565608] [0.37113485 0.18556742 0.44565608] [0.51890076 0.48109924 0.22101058] [0.96219849 0.48109924 0.22101058] [0.51890076 0.03780151 0.22101058] [0.48109924 0.51890076 0.77898942] [0.48109924 0.96219849 0.77898942] [0.03780151 0.51890076 0.77898942] [0.18556742 0.81443258 0.55434392] [0.62886515 0.81443258 0.55434392] [0.18556742 0.37113485 0.55434392] [0.70286639 0.13565634 0.15721122] [0.86434366 0.56721005 0.15721122] [0.43278995 0.29713361 0.15721122] [0.13565634 0.70286639 0.84278878] [0.56721005 0.86434366 0.84278878] [0.29713361 0.43278995 0.84278878] [0.36953306 0.46898967 0.49054455] [0.53101033 0.90054339 0.49054455] [0.09945661 0.63046694 0.49054455] [0.80232301 0.03619973 0.17612211] [0.23387672 0.19767699 0.17612211] [0.96380027 0.76612328 0.17612211] [0.03619973 0.80232301 0.82387789] [0.19767699 0.23387672 0.82387789] [0.76612328 0.96380027 0.82387789] [0.46898967 0.36953306 0.50945545] [0.90054339 0.53101033 0.50945545] [0.63046694 0.09945661 0.50945545] [0.29713361 0.86434366 0.84278878] [0.13565634 0.43278995 0.84278878] [0.56721005 0.70286639 0.84278878] [0.86434366 0.29713361 0.15721122] [0.43278995 0.13565634 0.15721122] [0.70286639 0.56721005 0.15721122] [0.96380027 0.19767699 0.17612211] [0.80232301 0.76612328 0.17612211] [0.23387672 0.03619973 0.17612211] [0.53101033 0.63046694 0.49054455] [0.09945661 0.46898967 0.49054455] [0.36953306 0.90054339 0.49054455] [0.63046694 0.53101033 0.50945545] [0.46898967 0.09945661 0.50945545] [0.90054339 0.36953306 0.50945545] [0.19767699 0.96380027 0.82387789] [0.76612328 0.80232301 0.82387789] [0.03619973 0.23387672 0.82387789] [0.61200992 0.06503817 0.11711919] [0.93496183 0.54697175 0.11711919] [0.45302825 0.38799008 0.11711919] [0.06503817 0.61200992 0.88288081] [0.54697175 0.93496183 0.88288081] [0.38799008 0.45302825 0.88288081] [0.27867659 0.3983715 0.45045252] [0.6016285 0.88030508 0.45045252] [0.11969492 0.72132341 0.45045252] [0.73170483 0.94534325 0.21621415] [0.21363842 0.26829517 0.21621415] [0.05465675 0.78636158 0.21621415] [0.94534325 0.73170483 0.78378585] [0.26829517 0.21363842 0.78378585] [0.78636158 0.05465675 0.78378585] [0.3983715 0.27867659 0.54954748] [0.88030508 0.6016285 0.54954748] [0.72132341 0.11969492 0.54954748] [0.38799008 0.93496183 0.88288081] [0.06503817 0.45302825 0.88288081] [0.54697175 0.61200992 0.88288081] [0.93496183 0.38799008 0.11711919] [0.45302825 0.06503817 0.11711919] [0.61200992 0.54697175 0.11711919] [0.05465675 0.26829517 0.21621415] [0.73170483 0.78636158 0.21621415] [0.21363842 0.94534325 0.21621415] [0.6016285 0.72132341 0.45045252] [0.11969492 0.3983715 0.45045252] [0.27867659 0.88030508 0.45045252] [0.72132341 0.6016285 0.54954748] [0.3983715 0.11969492 0.54954748] [0.88030508 0.27867659 0.54954748] [0.26829517 0.05465675 0.78378585] [0.78636158 0.73170483 0.78378585] [0.94534325 0.21363842 0.78378585] [0.62749989 0.68420161 0.09444917] [0.31579839 0.94329828 0.09444917] [0.05670172 0.37250011 0.09444917] [0.68420161 0.62749989 0.90555083] [0.94329828 0.31579839 0.90555083] [0.37250011 0.05670172 0.90555083] [0.29416655 0.01753494 0.4277825 ] [0.98246506 0.27663161 0.4277825 ] [0.72336839 0.70583345 0.4277825 ] [0.35086828 0.96083322 0.23888417] [0.60996494 0.64913172 0.23888417] [0.03916678 0.39003506 0.23888417] [0.96083322 0.35086828 0.76111583] [0.64913172 0.60996494 0.76111583] [0.39003506 0.03916678 0.76111583] [0.01753494 0.29416655 0.5722175 ] [0.27663161 0.98246506 0.5722175 ] [0.70583345 0.72336839 0.5722175 ] [0.37250011 0.31579839 0.90555083] [0.68420161 0.05670172 0.90555083] [0.94329828 0.62749989 0.90555083] [0.31579839 0.37250011 0.09444917] [0.05670172 0.68420161 0.09444917] [0.62749989 0.94329828 0.09444917] [0.03916678 0.64913172 0.23888417] [0.35086828 0.39003506 0.23888417] [0.60996494 0.96083322 0.23888417] [0.98246506 0.70583345 0.4277825 ] [0.72336839 0.01753494 0.4277825 ] [0.29416655 0.27663161 0.4277825 ] [0.70583345 0.98246506 0.5722175 ] [0.01753494 0.72336839 0.5722175 ] [0.27663161 0.29416655 0.5722175 ] [0.64913172 0.03916678 0.76111583] [0.39003506 0.35086828 0.76111583] [0.96083322 0.60996494 0.76111583] [0.49091191 0.82750563 0.06478206] [0.17249437 0.66340628 0.06478206] [0.33659372 0.50908809 0.06478206] [0.82750563 0.49091191 0.93521794] [0.66340628 0.17249437 0.93521794] [0.50908809 0.33659372 0.93521794] [0.15757857 0.16083896 0.39811539] [0.83916104 0.99673961 0.39811539] [0.00326039 0.84242143 0.39811539] [0.49417229 0.82424524 0.26855127] [0.33007295 0.50582771 0.26855127] [0.17575476 0.66992705 0.26855127] [0.82424524 0.49417229 0.73144873] [0.50582771 0.33007295 0.73144873] [0.66992705 0.17575476 0.73144873] [0.16083896 0.15757857 0.60188461] [0.99673961 0.83916104 0.60188461] [0.84242143 0.00326039 0.60188461] [0.50908809 0.17249437 0.93521794] [0.82750563 0.33659372 0.93521794] [0.66340628 0.49091191 0.93521794] [0.17249437 0.50908809 0.06478206] [0.33659372 0.82750563 0.06478206] [0.49091191 0.66340628 0.06478206] [0.17575476 0.50582771 0.26855127] [0.49417229 0.66992705 0.26855127] [0.33007295 0.82424524 0.26855127] [0.83916104 0.84242143 0.39811539] [0.00326039 0.16083896 0.39811539] [0.15757857 0.99673961 0.39811539] [0.84242143 0.83916104 0.60188461] [0.16083896 0.00326039 0.60188461] [0.99673961 0.15757857 0.60188461] [0.50582771 0.17575476 0.73144873] [0.66992705 0.49417229 0.73144873] [0.82424524 0.33007295 0.73144873]] cellpar = Cell([[9.21221265142006, 3.1424299613144503e-18, -1.1111160645371986e-37], [-4.60610632571003, 7.9780101811938575, -2.5447288961082902e-37], [-3.2687099129221957e-38, -7.25675443949195e-37, 32.21851723617822]]) forces = [[ 5.83458945e-10 -3.36860179e-10 2.35125158e-09] [ 6.34382856e-29 6.73720357e-10 2.35125158e-09] [-5.83458945e-10 -3.36860179e-10 2.35125158e-09] [-5.83458945e-10 3.36860179e-10 -2.35125158e-09] [ 5.83458945e-10 3.36860179e-10 -2.35125158e-09] [-6.34382856e-29 -6.73720357e-10 -2.35125158e-09] [ 5.83458945e-10 -3.36860179e-10 2.35125158e-09] [ 6.34382856e-29 6.73720357e-10 2.35125158e-09] [-5.83458945e-10 -3.36860179e-10 2.35125158e-09] [-5.83458945e-10 3.36860179e-10 -2.35125158e-09] [ 5.83458945e-10 3.36860179e-10 -2.35125158e-09] [ 1.03334138e-25 -6.73720357e-10 -2.35125158e-09] [ 5.83458945e-10 -3.36860179e-10 2.35125158e-09] [ 7.89717894e-27 6.73720357e-10 2.35125158e-09] [-5.83458945e-10 -3.36860179e-10 2.35125158e-09] [-5.83458945e-10 3.36860179e-10 -2.35125158e-09] [ 5.83458945e-10 3.36860179e-10 -2.35125158e-09] [ 5.16353500e-26 -6.73720357e-10 -2.35125158e-09] [-1.95636751e-09 1.12950931e-09 -5.34210790e-10] [ 1.77676562e-25 -2.25901862e-09 -5.34210790e-10] [ 1.95636751e-09 1.12950931e-09 -5.34210790e-10] [ 1.95636751e-09 -1.12950931e-09 5.34210790e-10] [-1.95636751e-09 -1.12950931e-09 5.34210790e-10] [ 5.05378822e-25 2.25901862e-09 5.34210790e-10] [-1.95636751e-09 1.12950931e-09 -5.34210790e-10] [-5.05378822e-25 -2.25901862e-09 -5.34210790e-10] [ 1.95636751e-09 1.12950931e-09 -5.34210790e-10] [ 1.95636751e-09 -1.12950931e-09 5.34210790e-10] [-1.95636751e-09 -1.12950931e-09 5.34210790e-10] [-1.77676562e-25 2.25901862e-09 5.34210790e-10] [-1.95636751e-09 1.12950931e-09 -5.34210790e-10] [-2.98583669e-25 -2.25901862e-09 -5.34210790e-10] [ 1.95636751e-09 1.12950931e-09 -5.34210790e-10] [ 1.95636751e-09 -1.12950931e-09 5.34210790e-10] [-1.95636751e-09 -1.12950931e-09 5.34210790e-10] [ 6.04535533e-26 2.25901862e-09 5.34210790e-10] [-1.20696096e-09 2.38841644e-09 7.08552954e-10] [-1.46494883e-09 -2.23946708e-09 7.08552954e-10] [ 2.67190980e-09 -1.48949366e-10 7.08552954e-10] [ 2.67190980e-09 1.48949366e-10 -7.08552954e-10] [-1.20696096e-09 -2.38841644e-09 -7.08552954e-10] [-1.46494883e-09 2.23946708e-09 -7.08552954e-10] [-1.20696096e-09 2.38841644e-09 7.08552954e-10] [-1.46494883e-09 -2.23946708e-09 7.08552954e-10] [ 2.67190980e-09 -1.48949366e-10 7.08552954e-10] [ 2.67190980e-09 1.48949366e-10 -7.08552954e-10] [-1.20696096e-09 -2.38841644e-09 -7.08552954e-10] [-1.46494883e-09 2.23946708e-09 -7.08552954e-10] [-1.20696096e-09 2.38841644e-09 7.08552954e-10] [-1.46494883e-09 -2.23946708e-09 7.08552954e-10] [ 2.67190980e-09 -1.48949366e-10 7.08552954e-10] [ 2.67190980e-09 1.48949366e-10 -7.08552954e-10] [-1.20696096e-09 -2.38841644e-09 -7.08552954e-10] [-1.46494883e-09 2.23946708e-09 -7.08552954e-10] [ 1.20696096e-09 -2.38841644e-09 -7.08552954e-10] [ 1.46494883e-09 2.23946708e-09 -7.08552954e-10] [-2.67190980e-09 1.48949366e-10 -7.08552954e-10] [-2.67190980e-09 -1.48949366e-10 7.08552954e-10] [ 1.20696096e-09 2.38841644e-09 7.08552954e-10] [ 1.46494883e-09 -2.23946708e-09 7.08552954e-10] [ 1.20696096e-09 -2.38841644e-09 -7.08552954e-10] [ 1.46494883e-09 2.23946708e-09 -7.08552954e-10] [-2.67190980e-09 1.48949366e-10 -7.08552954e-10] [-2.67190980e-09 -1.48949366e-10 7.08552954e-10] [ 1.20696096e-09 2.38841644e-09 7.08552954e-10] [ 1.46494883e-09 -2.23946708e-09 7.08552954e-10] [ 1.20696096e-09 -2.38841644e-09 -7.08552954e-10] [ 1.46494883e-09 2.23946708e-09 -7.08552954e-10] [-2.67190980e-09 1.48949366e-10 -7.08552954e-10] [-2.67190980e-09 -1.48949366e-10 7.08552954e-10] [ 1.20696096e-09 2.38841644e-09 7.08552954e-10] [ 1.46494883e-09 -2.23946708e-09 7.08552954e-10] [-4.85695892e-09 -1.72270757e-09 -2.77363054e-10] [ 3.92038798e-09 -3.34489603e-09 -2.77363054e-10] [ 9.36570947e-10 5.06760359e-09 -2.77363054e-10] [ 9.36570947e-10 -5.06760359e-09 2.77363054e-10] [-4.85695892e-09 1.72270757e-09 2.77363054e-10] [ 3.92038798e-09 3.34489603e-09 2.77363054e-10] [-4.85695892e-09 -1.72270757e-09 -2.77363054e-10] [ 3.92038798e-09 -3.34489603e-09 -2.77363054e-10] [ 9.36570947e-10 5.06760359e-09 -2.77363054e-10] [ 9.36570947e-10 -5.06760359e-09 2.77363054e-10] [-4.85695892e-09 1.72270757e-09 2.77363054e-10] [ 3.92038798e-09 3.34489603e-09 2.77363054e-10] [-4.85695892e-09 -1.72270757e-09 -2.77363054e-10] [ 3.92038798e-09 -3.34489603e-09 -2.77363054e-10] [ 9.36570947e-10 5.06760359e-09 -2.77363054e-10] [ 9.36570947e-10 -5.06760359e-09 2.77363054e-10] [-4.85695892e-09 1.72270757e-09 2.77363054e-10] [ 3.92038798e-09 3.34489603e-09 2.77363054e-10] [ 4.85695892e-09 1.72270757e-09 2.77363054e-10] [-3.92038798e-09 3.34489603e-09 2.77363054e-10] [-9.36570947e-10 -5.06760359e-09 2.77363054e-10] [-9.36570947e-10 5.06760359e-09 -2.77363054e-10] [ 4.85695892e-09 -1.72270757e-09 -2.77363054e-10] [-3.92038798e-09 -3.34489603e-09 -2.77363054e-10] [ 4.85695892e-09 1.72270757e-09 2.77363054e-10] [-3.92038798e-09 3.34489603e-09 2.77363054e-10] [-9.36570947e-10 -5.06760359e-09 2.77363054e-10] [-9.36570947e-10 5.06760359e-09 -2.77363054e-10] [ 4.85695892e-09 -1.72270757e-09 -2.77363054e-10] [-3.92038798e-09 -3.34489603e-09 -2.77363054e-10] [ 4.85695892e-09 1.72270757e-09 2.77363054e-10] [-3.92038798e-09 3.34489603e-09 2.77363054e-10] [-9.36570947e-10 -5.06760359e-09 2.77363054e-10] [-9.36570947e-10 5.06760359e-09 -2.77363054e-10] [ 4.85695892e-09 -1.72270757e-09 -2.77363054e-10] [-3.92038798e-09 -3.34489603e-09 -2.77363054e-10] [ 1.43745823e-09 -1.92974139e-09 5.41921835e-10] [ 9.52475952e-10 2.20974604e-09 5.41921835e-10] [-2.38993418e-09 -2.80004650e-10 5.41921835e-10] [-2.38993418e-09 2.80004650e-10 -5.41921835e-10] [ 1.43745823e-09 1.92974139e-09 -5.41921835e-10] [ 9.52475952e-10 -2.20974604e-09 -5.41921835e-10] [ 1.43745823e-09 -1.92974139e-09 5.41921835e-10] [ 9.52475952e-10 2.20974604e-09 5.41921835e-10] [-2.38993418e-09 -2.80004650e-10 5.41921835e-10] [-2.38993418e-09 2.80004650e-10 -5.41921835e-10] [ 1.43745823e-09 1.92974139e-09 -5.41921835e-10] [ 9.52475952e-10 -2.20974604e-09 -5.41921835e-10] [ 1.43745823e-09 -1.92974139e-09 5.41921835e-10] [ 9.52475952e-10 2.20974604e-09 5.41921835e-10] [-2.38993418e-09 -2.80004650e-10 5.41921835e-10] [-2.38993418e-09 2.80004650e-10 -5.41921835e-10] [ 1.43745823e-09 1.92974139e-09 -5.41921835e-10] [ 9.52475952e-10 -2.20974604e-09 -5.41921835e-10] [-1.43745823e-09 1.92974139e-09 -5.41921835e-10] [-9.52475952e-10 -2.20974604e-09 -5.41921835e-10] [ 2.38993418e-09 2.80004650e-10 -5.41921835e-10] [ 2.38993418e-09 -2.80004650e-10 5.41921835e-10] [-1.43745823e-09 -1.92974139e-09 5.41921835e-10] [-9.52475952e-10 2.20974604e-09 5.41921835e-10] [-1.43745823e-09 1.92974139e-09 -5.41921835e-10] [-9.52475952e-10 -2.20974604e-09 -5.41921835e-10] [ 2.38993418e-09 2.80004650e-10 -5.41921835e-10] [ 2.38993418e-09 -2.80004650e-10 5.41921835e-10] [-1.43745823e-09 -1.92974139e-09 5.41921835e-10] [-9.52475952e-10 2.20974604e-09 5.41921835e-10] [-1.43745823e-09 1.92974139e-09 -5.41921835e-10] [-9.52475952e-10 -2.20974604e-09 -5.41921835e-10] [ 2.38993418e-09 2.80004650e-10 -5.41921835e-10] [ 2.38993418e-09 -2.80004650e-10 5.41921835e-10] [-1.43745823e-09 -1.92974139e-09 5.41921835e-10] [-9.52475952e-10 2.20974604e-09 5.41921835e-10] [-1.31897207e-09 -5.24169798e-10 -1.07404423e-09] [ 1.11343040e-09 -8.80178421e-10 -1.07404423e-09] [ 2.05541674e-10 1.40434822e-09 -1.07404423e-09] [ 2.05541674e-10 -1.40434822e-09 1.07404423e-09] [-1.31897207e-09 5.24169798e-10 1.07404423e-09] [ 1.11343040e-09 8.80178421e-10 1.07404423e-09] [-1.31897207e-09 -5.24169798e-10 -1.07404423e-09] [ 1.11343040e-09 -8.80178421e-10 -1.07404423e-09] [ 2.05541674e-10 1.40434822e-09 -1.07404423e-09] [ 2.05541674e-10 -1.40434822e-09 1.07404423e-09] [-1.31897207e-09 5.24169798e-10 1.07404423e-09] [ 1.11343040e-09 8.80178421e-10 1.07404423e-09] [-1.31897207e-09 -5.24169798e-10 -1.07404423e-09] [ 1.11343040e-09 -8.80178421e-10 -1.07404423e-09] [ 2.05541674e-10 1.40434822e-09 -1.07404423e-09] [ 2.05541674e-10 -1.40434822e-09 1.07404423e-09] [-1.31897207e-09 5.24169798e-10 1.07404423e-09] [ 1.11343040e-09 8.80178421e-10 1.07404423e-09] [ 1.31897207e-09 5.24169798e-10 1.07404423e-09] [-1.11343040e-09 8.80178421e-10 1.07404423e-09] [-2.05541674e-10 -1.40434822e-09 1.07404423e-09] [-2.05541674e-10 1.40434822e-09 -1.07404423e-09] [ 1.31897207e-09 -5.24169798e-10 -1.07404423e-09] [-1.11343040e-09 -8.80178421e-10 -1.07404423e-09] [ 1.31897207e-09 5.24169798e-10 1.07404423e-09] [-1.11343040e-09 8.80178421e-10 1.07404423e-09] [-2.05541674e-10 -1.40434822e-09 1.07404423e-09] [-2.05541674e-10 1.40434822e-09 -1.07404423e-09] [ 1.31897207e-09 -5.24169798e-10 -1.07404423e-09] [-1.11343040e-09 -8.80178421e-10 -1.07404423e-09] [ 1.31897207e-09 5.24169798e-10 1.07404423e-09] [-1.11343040e-09 8.80178421e-10 1.07404423e-09] [-2.05541674e-10 -1.40434822e-09 1.07404423e-09] [-2.05541674e-10 1.40434822e-09 -1.07404423e-09] [ 1.31897207e-09 -5.24169798e-10 -1.07404423e-09] [-1.11343040e-09 -8.80178421e-10 -1.07404423e-09]] stress = [ 9.41888154e-11 9.41888154e-11 -3.51361882e-11 -6.82005354e-34 -1.18126792e-33 -5.18246523e-27] energy per atom = -0.1829398780001447 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0