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 08:29:22 -1352.890761 1.024489 BFGS: 1 08:29:33 -1354.579169 0.713974 BFGS: 2 08:29:43 -1356.398810 0.621755 BFGS: 3 08:29:53 -1356.861544 0.520377 BFGS: 4 08:30:03 -1357.458299 0.267703 BFGS: 5 08:30:15 -1357.562690 0.173938 BFGS: 6 08:30:23 -1357.635770 0.133003 BFGS: 7 08:30:29 -1357.671645 0.134950 BFGS: 8 08:30:36 -1357.705059 0.111174 BFGS: 9 08:30:40 -1357.726047 0.087236 BFGS: 10 08:30:47 -1357.745207 0.074497 BFGS: 11 08:30:54 -1357.759664 0.076170 BFGS: 12 08:31:07 -1357.771510 0.080938 BFGS: 13 08:31:24 -1357.780747 0.069193 BFGS: 14 08:31:48 -1357.786916 0.040639 BFGS: 15 08:32:21 -1357.789519 0.042189 BFGS: 16 08:33:25 -1357.790368 0.041690 BFGS: 17 08:33:38 -1357.791005 0.040330 BFGS: 18 08:33:50 -1357.792060 0.037584 BFGS: 19 08:34:18 -1357.793410 0.033879 BFGS: 20 08:34:54 -1357.794720 0.030511 BFGS: 21 08:35:13 -1357.795735 0.028721 BFGS: 22 08:35:53 -1357.796783 0.027766 BFGS: 23 08:36:34 -1357.798386 0.026616 BFGS: 24 08:36:47 -1357.800851 0.032011 BFGS: 25 08:37:10 -1357.803741 0.030607 BFGS: 26 08:37:43 -1357.806025 0.031990 BFGS: 27 08:38:18 -1357.807471 0.030119 BFGS: 28 08:38:46 -1357.808751 0.024338 BFGS: 29 08:39:27 -1357.810227 0.027042 BFGS: 30 08:39:50 -1357.811776 0.026527 BFGS: 31 08:40:13 -1357.813138 0.024105 BFGS: 32 08:40:31 -1357.814298 0.026771 BFGS: 33 08:40:53 -1357.815458 0.028844 BFGS: 34 08:41:25 -1357.816629 0.030451 BFGS: 35 08:41:37 -1357.817524 0.031488 BFGS: 36 08:41:46 -1357.817988 0.032065 BFGS: 37 08:42:13 -1357.818216 0.032550 BFGS: 38 08:42:44 -1357.818386 0.033181 BFGS: 39 08:43:07 -1357.818548 0.033924 BFGS: 40 08:43:40 -1357.818749 0.034705 BFGS: 41 08:43:57 -1357.819108 0.035601 BFGS: 42 08:44:12 -1357.819897 0.036720 BFGS: 43 08:44:38 -1357.821583 0.040413 BFGS: 44 08:45:10 -1357.823475 0.049889 BFGS: 45 08:45:21 -1357.825587 0.055625 BFGS: 46 08:45:51 -1357.827853 0.058922 BFGS: 47 08:46:13 -1357.830215 0.060490 BFGS: 48 08:46:27 -1357.832621 0.060753 BFGS: 49 08:47:11 -1357.835027 0.059977 BFGS: 50 08:48:04 -1357.837403 0.058410 BFGS: 51 08:48:27 -1357.839718 0.056225 BFGS: 52 08:48:36 -1357.841946 0.053558 BFGS: 53 08:49:13 -1357.844067 0.050519 BFGS: 54 08:49:36 -1357.846064 0.047194 BFGS: 55 08:50:18 -1357.847924 0.043650 BFGS: 56 08:51:03 -1357.849640 0.039940 BFGS: 57 08:51:45 -1357.851202 0.036105 BFGS: 58 08:51:55 -1357.852607 0.032179 BFGS: 59 08:52:28 -1357.853852 0.029502 BFGS: 60 08:52:37 -1357.854934 0.028709 BFGS: 61 08:53:05 -1357.855853 0.027920 BFGS: 62 08:53:44 -1357.856609 0.027138 BFGS: 63 08:54:00 -1357.857203 0.026363 BFGS: 64 08:54:14 -1357.857637 0.025597 BFGS: 65 08:54:49 -1357.857915 0.024834 BFGS: 66 08:55:11 -1357.858039 0.024016 BFGS: 67 08:55:28 -1357.858064 0.023741 BFGS: 68 08:55:44 -1357.858143 0.023115 BFGS: 69 08:56:21 -1357.858326 0.022166 BFGS: 70 08:56:39 -1357.858739 0.021678 BFGS: 71 08:57:04 -1357.859371 0.022946 BFGS: 72 08:57:53 -1357.860247 0.023755 BFGS: 73 08:58:13 -1357.861315 0.025422 BFGS: 74 08:58:28 -1357.862497 0.030275 BFGS: 75 08:58:57 -1357.863729 0.034337 BFGS: 76 08:59:26 -1357.864977 0.037673 BFGS: 77 08:59:46 -1357.866226 0.040405 BFGS: 78 09:00:09 -1357.867469 0.042652 BFGS: 79 09:00:45 -1357.868705 0.044511 BFGS: 80 09:01:25 -1357.869935 0.046058 BFGS: 81 09:01:56 -1357.871158 0.047347 BFGS: 82 09:02:14 -1357.872376 0.048423 BFGS: 83 09:02:37 -1357.873589 0.049318 BFGS: 84 09:03:19 -1357.874797 0.050060 BFGS: 85 09:03:41 -1357.875999 0.050667 BFGS: 86 09:03:54 -1357.877196 0.051158 BFGS: 87 09:04:32 -1357.878387 0.051547 BFGS: 88 09:05:31 -1357.879572 0.051846 BFGS: 89 09:05:46 -1357.880751 0.052065 BFGS: 90 09:06:00 -1357.881923 0.052213 BFGS: 91 09:06:13 -1357.883088 0.052297 BFGS: 92 09:06:50 -1357.884246 0.052324 BFGS: 93 09:06:56 -1357.885396 0.052300 BFGS: 94 09:07:13 -1357.886538 0.052231 BFGS: 95 09:07:33 -1357.887671 0.052121 BFGS: 96 09:07:44 -1357.888796 0.051974 BFGS: 97 09:08:20 -1357.889912 0.051795 BFGS: 98 09:08:54 -1357.891018 0.051587 BFGS: 99 09:09:14 -1357.892115 0.051353 BFGS: 100 09:09:55 -1357.893203 0.051096 BFGS: 101 09:10:27 -1357.894281 0.050819 BFGS: 102 09:10:55 -1357.895348 0.050523 BFGS: 103 09:11:14 -1357.896406 0.050212 BFGS: 104 09:11:49 -1357.897453 0.049888 BFGS: 105 09:12:11 -1357.898490 0.049551 BFGS: 106 09:12:32 -1357.899517 0.049204 BFGS: 107 09:12:43 -1357.900533 0.048849 BFGS: 108 09:13:15 -1357.901539 0.048486 BFGS: 109 09:13:27 -1357.902535 0.048117 BFGS: 110 09:13:58 -1357.903520 0.047743 BFGS: 111 09:14:07 -1357.904495 0.047366 BFGS: 112 09:14:29 -1357.905459 0.046985 BFGS: 113 09:15:05 -1357.906414 0.046602 BFGS: 114 09:15:10 -1357.907357 0.046218 BFGS: 115 09:15:32 -1357.908291 0.045834 BFGS: 116 09:15:47 -1357.909215 0.045449 BFGS: 117 09:16:39 -1357.910129 0.045065 BFGS: 118 09:17:15 -1357.911032 0.044683 BFGS: 119 09:17:36 -1357.911926 0.044302 BFGS: 120 09:17:46 -1357.912811 0.043923 BFGS: 121 09:18:18 -1357.913686 0.043547 BFGS: 122 09:18:36 -1357.914551 0.043174 BFGS: 123 09:18:51 -1357.915407 0.042804 BFGS: 124 09:19:10 -1357.916254 0.042437 BFGS: 125 09:19:46 -1357.917091 0.042075 BFGS: 126 09:19:58 -1357.917920 0.041716 BFGS: 127 09:20:52 -1357.918740 0.041362 BFGS: 128 09:21:30 -1357.919551 0.041012 BFGS: 129 09:21:48 -1357.920354 0.040667 BFGS: 130 09:22:54 -1357.921148 0.040326 BFGS: 131 09:23:12 -1357.921935 0.039990 BFGS: 132 09:23:25 -1357.922713 0.039660 BFGS: 133 09:24:09 -1357.923483 0.039334 BFGS: 134 09:24:33 -1357.924245 0.039014 BFGS: 135 09:25:05 -1357.924999 0.038699 BFGS: 136 09:25:42 -1357.925746 0.038389 BFGS: 137 09:26:11 -1357.926486 0.038085 BFGS: 138 09:26:35 -1357.927219 0.037787 BFGS: 139 09:27:03 -1357.927944 0.037494 BFGS: 140 09:27:47 -1357.928662 0.037206 BFGS: 141 09:28:22 -1357.929374 0.036924 BFGS: 142 09:28:59 -1357.930078 0.036648 BFGS: 143 09:29:28 -1357.930777 0.036377 BFGS: 144 09:29:47 -1357.931469 0.036112 BFGS: 145 09:30:16 -1357.932154 0.035853 BFGS: 146 09:30:48 -1357.932834 0.035599 BFGS: 147 09:30:56 -1357.933507 0.035351 BFGS: 148 09:31:32 -1357.934175 0.035109 BFGS: 149 09:32:14 -1357.934837 0.034872 BFGS: 150 09:32:33 -1357.935493 0.034641 BFGS: 151 09:33:10 -1357.936144 0.034416 BFGS: 152 09:33:34 -1357.936790 0.034196 BFGS: 153 09:33:55 -1357.937430 0.033982 BFGS: 154 09:34:34 -1357.938066 0.033773 BFGS: 155 09:34:44 -1357.938696 0.033570 BFGS: 156 09:35:00 -1357.939322 0.033372 BFGS: 157 09:35:13 -1357.939943 0.033180 BFGS: 158 09:35:31 -1357.940559 0.032994 BFGS: 159 09:36:16 -1357.941171 0.032813 BFGS: 160 09:36:42 -1357.941779 0.032637 BFGS: 161 09:36:59 -1357.942383 0.032466 BFGS: 162 09:37:12 -1357.942982 0.032301 BFGS: 163 09:37:33 -1357.943578 0.032142 BFGS: 164 09:37:43 -1357.944169 0.031987 BFGS: 165 09:38:12 -1357.944757 0.031838 BFGS: 166 09:39:00 -1357.945342 0.031694 BFGS: 167 09:39:38 -1357.945923 0.031555 BFGS: 168 09:40:05 -1357.946500 0.031421 BFGS: 169 09:40:30 -1357.947075 0.031292 BFGS: 170 09:40:42 -1357.947646 0.031168 BFGS: 171 09:41:02 -1357.948214 0.031049 BFGS: 172 09:41:18 -1357.948779 0.030936 BFGS: 173 09:41:35 -1357.949342 0.030826 BFGS: 174 09:42:04 -1357.949901 0.030722 BFGS: 175 09:42:29 -1357.950458 0.030623 BFGS: 176 09:42:47 -1357.951013 0.030528 BFGS: 177 09:43:20 -1357.951565 0.030438 BFGS: 178 09:43:36 -1357.952114 0.030353 BFGS: 179 09:43:48 -1357.952662 0.030272 BFGS: 180 09:44:06 -1357.953207 0.030196 BFGS: 181 09:44:30 -1357.953750 0.030124 BFGS: 182 09:44:37 -1357.954292 0.030057 BFGS: 183 09:44:53 -1357.954831 0.029994 BFGS: 184 09:45:17 -1357.955369 0.029935 BFGS: 185 09:45:32 -1357.955905 0.029881 BFGS: 186 09:45:38 -1357.956440 0.029830 BFGS: 187 09:46:30 -1357.956973 0.029784 BFGS: 188 09:46:39 -1357.957504 0.029743 BFGS: 189 09:47:05 -1357.958034 0.029705 BFGS: 190 09:47:18 -1357.958563 0.029671 BFGS: 191 09:47:41 -1357.959091 0.029641 BFGS: 192 09:47:56 -1357.959618 0.029615 BFGS: 193 09:48:10 -1357.960144 0.029593 BFGS: 194 09:48:33 -1357.960668 0.029575 BFGS: 195 09:49:04 -1357.961192 0.029560 BFGS: 196 09:49:10 -1357.961716 0.029547 BFGS: 197 09:49:19 -1357.962240 0.029534 BFGS: 198 09:49:35 -1357.962764 0.029520 BFGS: 199 09:49:44 -1357.963288 0.029506 BFGS: 200 09:50:13 -1357.963813 0.029491 BFGS: 201 09:50:31 -1357.964339 0.029475 BFGS: 202 09:50:39 -1357.964865 0.029457 BFGS: 203 09:51:09 -1357.965392 0.029437 BFGS: 204 09:51:40 -1357.965920 0.029415 BFGS: 205 09:52:21 -1357.966449 0.029391 BFGS: 206 09:52:35 -1357.966979 0.029365 BFGS: 207 09:52:48 -1357.967510 0.029337 BFGS: 208 09:52:57 -1357.968041 0.029307 BFGS: 209 09:53:20 -1357.968574 0.029274 BFGS: 210 09:53:50 -1357.969108 0.029240 BFGS: 211 09:54:10 -1357.969644 0.029203 BFGS: 212 09:54:25 -1357.970180 0.029164 BFGS: 213 09:54:49 -1357.970718 0.029123 BFGS: 214 09:55:03 -1357.971257 0.029080 BFGS: 215 09:55:35 -1357.971797 0.029034 BFGS: 216 09:55:49 -1357.972339 0.028987 BFGS: 217 09:56:19 -1357.972882 0.028937 BFGS: 218 09:56:31 -1357.973426 0.028886 BFGS: 219 09:56:47 -1357.973972 0.028833 BFGS: 220 09:57:36 -1357.974520 0.028777 BFGS: 221 09:58:16 -1357.975069 0.028720 BFGS: 222 09:59:19 -1357.975619 0.028661 BFGS: 223 09:59:49 -1357.976171 0.028601 BFGS: 224 10:00:28 -1357.976724 0.028538 BFGS: 225 10:01:03 -1357.977279 0.028475 BFGS: 226 10:02:08 -1357.977836 0.028409 BFGS: 227 10:02:52 -1357.978394 0.028342 BFGS: 228 10:03:16 -1357.978954 0.028274 BFGS: 229 10:03:29 -1357.979516 0.028204 BFGS: 230 10:04:00 -1357.980079 0.028133 BFGS: 231 10:04:19 -1357.980644 0.028061 BFGS: 232 10:05:00 -1357.981210 0.027987 BFGS: 233 10:05:38 -1357.981779 0.027913 BFGS: 234 10:06:10 -1357.982349 0.027837 BFGS: 235 10:07:13 -1357.982921 0.027760 BFGS: 236 10:07:37 -1357.983494 0.027683 BFGS: 237 10:08:25 -1357.984070 0.027604 BFGS: 238 10:08:48 -1357.984647 0.027525 BFGS: 239 10:09:11 -1357.985226 0.027444 BFGS: 240 10:09:26 -1357.985807 0.027363 BFGS: 241 10:09:52 -1357.986389 0.027282 BFGS: 242 10:10:06 -1357.986974 0.027200 BFGS: 243 10:10:23 -1357.987560 0.027117 BFGS: 244 10:10:50 -1357.988148 0.027033 BFGS: 245 10:11:00 -1357.988739 0.026950 BFGS: 246 10:11:56 -1357.989330 0.026865 BFGS: 247 10:12:48 -1357.989924 0.026781 BFGS: 248 10:12:59 -1357.990520 0.026696 BFGS: 249 10:13:51 -1357.991118 0.026610 BFGS: 250 10:14:12 -1357.991717 0.026525 BFGS: 251 10:14:43 -1357.992319 0.026439 BFGS: 252 10:15:30 -1357.992922 0.026353 BFGS: 253 10:16:09 -1357.993527 0.026267 BFGS: 254 10:16:24 -1357.994135 0.026181 BFGS: 255 10:16:51 -1357.994744 0.026095 BFGS: 256 10:17:09 -1357.995355 0.026009 BFGS: 257 10:17:30 -1357.995967 0.025926 BFGS: 258 10:18:09 -1357.996580 0.025845 BFGS: 259 10:18:20 -1357.997195 0.025766 BFGS: 260 10:19:00 -1357.997810 0.025689 BFGS: 261 10:20:05 -1357.998428 0.025612 BFGS: 262 10:20:20 -1357.999047 0.025537 BFGS: 263 10:20:41 -1357.999667 0.025462 BFGS: 264 10:21:06 -1358.000289 0.025388 BFGS: 265 10:21:46 -1358.000912 0.025314 BFGS: 266 10:21:57 -1358.001537 0.025242 BFGS: 267 10:22:07 -1358.002164 0.025169 BFGS: 268 10:22:14 -1358.002792 0.025097 BFGS: 269 10:22:29 -1358.003420 0.025029 BFGS: 270 10:22:52 -1358.004050 0.024965 BFGS: 271 10:23:24 -1358.004680 0.024903 BFGS: 272 10:23:46 -1358.005310 0.024844 BFGS: 273 10:24:19 -1358.005942 0.024787 BFGS: 274 10:25:01 -1358.006574 0.024733 BFGS: 275 10:25:54 -1358.007207 0.024680 BFGS: 276 10:26:06 -1358.007841 0.024630 BFGS: 277 10:26:23 -1358.008475 0.024580 BFGS: 278 10:27:03 -1358.009110 0.024533 BFGS: 279 10:27:43 -1358.009746 0.024487 BFGS: 280 10:28:20 -1358.010383 0.024441 BFGS: 281 10:28:59 -1358.011020 0.024397 BFGS: 282 10:29:32 -1358.011659 0.024354 BFGS: 283 10:29:58 -1358.012298 0.024312 BFGS: 284 10:30:18 -1358.012938 0.024270 BFGS: 285 10:30:50 -1358.013579 0.024230 BFGS: 286 10:31:10 -1358.014221 0.024190 BFGS: 287 10:31:56 -1358.014863 0.024150 BFGS: 288 10:32:35 -1358.015507 0.024111 BFGS: 289 10:33:13 -1358.016151 0.024072 BFGS: 290 10:33:33 -1358.016796 0.024034 BFGS: 291 10:33:46 -1358.017443 0.023996 BFGS: 292 10:33:53 -1358.018089 0.023959 BFGS: 293 10:34:32 -1358.018737 0.023922 BFGS: 294 10:35:51 -1358.019386 0.023886 BFGS: 295 10:36:02 -1358.020035 0.023849 BFGS: 296 10:36:41 -1358.020686 0.023813 BFGS: 297 10:37:01 -1358.021337 0.023778 BFGS: 298 10:38:03 -1358.021989 0.023742 BFGS: 299 10:38:21 -1358.022642 0.023707 BFGS: 300 10:39:02 -1358.023296 0.023673 BFGS: 301 10:39:41 -1358.023951 0.023638 BFGS: 302 10:40:30 -1358.024606 0.023604 BFGS: 303 10:41:20 -1358.025262 0.023570 BFGS: 304 10:41:35 -1358.025919 0.023537 BFGS: 305 10:42:04 -1358.026577 0.023503 BFGS: 306 10:42:36 -1358.027236 0.023471 BFGS: 307 10:43:12 -1358.027896 0.023438 BFGS: 308 10:43:53 -1358.028556 0.023406 BFGS: 309 10:44:27 -1358.029217 0.023374 BFGS: 310 10:45:03 -1358.029879 0.023342 BFGS: 311 10:46:07 -1358.030542 0.023311 BFGS: 312 10:46:35 -1358.031205 0.023280 BFGS: 313 10:47:03 -1358.031869 0.023250 BFGS: 314 10:47:56 -1358.032534 0.023220 BFGS: 315 10:48:20 -1358.033200 0.023190 BFGS: 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-1358.185511 0.002701 BFGS: 706 12:57:13 -1358.185589 0.002667 BFGS: 707 12:57:25 -1358.185667 0.002634 BFGS: 708 12:57:36 -1358.185743 0.002600 BFGS: 709 12:57:47 -1358.185819 0.002567 BFGS: 710 12:57:58 -1358.185893 0.002534 BFGS: 711 12:58:06 -1358.185967 0.002501 BFGS: 712 12:58:21 -1358.186039 0.002468 BFGS: 713 12:58:30 -1358.186111 0.002435 BFGS: 714 12:58:41 -1358.186182 0.002403 BFGS: 715 12:58:53 -1358.186251 0.002370 BFGS: 716 12:59:06 -1358.186320 0.002338 BFGS: 717 12:59:18 -1358.186388 0.002306 BFGS: 718 12:59:33 -1358.186455 0.002275 BFGS: 719 12:59:45 -1358.186521 0.002243 BFGS: 720 13:00:07 -1358.186586 0.002211 BFGS: 721 13:00:20 -1358.186650 0.002180 BFGS: 722 13:00:29 -1358.186713 0.002149 BFGS: 723 13:00:37 -1358.186776 0.002118 BFGS: 724 13:00:43 -1358.186837 0.002087 BFGS: 725 13:00:54 -1358.186898 0.002057 BFGS: 726 13:01:06 -1358.186957 0.002026 BFGS: 727 13:01:20 -1358.187016 0.001996 BFGS: 728 13:01:30 -1358.187074 0.001966 BFGS: 729 13:01:39 -1358.187131 0.001936 BFGS: 730 13:01:49 -1358.187187 0.001906 BFGS: 731 13:01:57 -1358.187242 0.001877 BFGS: 732 13:02:09 -1358.187296 0.001847 BFGS: 733 13:02:25 -1358.187350 0.001818 BFGS: 734 13:02:33 -1358.187402 0.001789 BFGS: 735 13:02:43 -1358.187454 0.001760 BFGS: 736 13:02:57 -1358.187505 0.001732 BFGS: 737 13:03:11 -1358.187555 0.001703 BFGS: 738 13:03:21 -1358.187604 0.001675 BFGS: 739 13:03:31 -1358.187653 0.001647 BFGS: 740 13:03:40 -1358.187701 0.001619 BFGS: 741 13:03:50 -1358.187747 0.001591 BFGS: 742 13:03:59 -1358.187793 0.001564 BFGS: 743 13:04:12 -1358.187839 0.001536 BFGS: 744 13:04:22 -1358.187883 0.001509 BFGS: 745 13:04:31 -1358.187927 0.001483 BFGS: 746 13:04:42 -1358.187970 0.001458 BFGS: 747 13:04:48 -1358.188012 0.001433 BFGS: 748 13:05:03 -1358.188054 0.001410 BFGS: 749 13:05:18 -1358.188095 0.001386 BFGS: 750 13:05:35 -1358.188135 0.001364 BFGS: 751 13:05:47 -1358.188174 0.001341 BFGS: 752 13:05:54 -1358.188213 0.001319 BFGS: 753 13:06:01 -1358.188252 0.001297 BFGS: 754 13:06:09 -1358.188289 0.001275 BFGS: 755 13:06:28 -1358.188327 0.001254 BFGS: 756 13:06:38 -1358.188363 0.001233 BFGS: 757 13:06:47 -1358.188399 0.001212 BFGS: 758 13:06:57 -1358.188434 0.001191 BFGS: 759 13:07:05 -1358.188469 0.001170 BFGS: 760 13:07:15 -1358.188502 0.001150 BFGS: 761 13:07:25 -1358.188536 0.001130 BFGS: 762 13:07:34 -1358.188569 0.001110 BFGS: 763 13:07:45 -1358.188601 0.001090 BFGS: 764 13:07:53 -1358.188632 0.001070 BFGS: 765 13:08:04 -1358.188663 0.001051 BFGS: 766 13:08:17 -1358.188694 0.001031 BFGS: 767 13:08:25 -1358.188724 0.001012 BFGS: 768 13:08:38 -1358.188753 0.000993 BFGS: 769 13:08:47 -1358.188782 0.000974 BFGS: 770 13:08:57 -1358.188810 0.000955 BFGS: 771 13:09:04 -1358.188837 0.000937 BFGS: 772 13:09:15 -1358.188864 0.000918 BFGS: 773 13:09:30 -1358.188891 0.000900 BFGS: 774 13:09:41 -1358.188917 0.000882 BFGS: 775 13:09:49 -1358.188942 0.000864 BFGS: 776 13:09:59 -1358.188967 0.000847 BFGS: 777 13:10:10 -1358.188992 0.000829 BFGS: 778 13:10:19 -1358.189016 0.000812 BFGS: 779 13:10:33 -1358.189039 0.000795 BFGS: 780 13:10:39 -1358.189062 0.000778 BFGS: 781 13:10:49 -1358.189084 0.000761 BFGS: 782 13:10:59 -1358.189106 0.000744 BFGS: 783 13:11:09 -1358.189128 0.000728 BFGS: 784 13:11:21 -1358.189149 0.000712 BFGS: 785 13:11:30 -1358.189169 0.000695 BFGS: 786 13:11:50 -1358.189189 0.000679 BFGS: 787 13:12:02 -1358.189209 0.000664 BFGS: 788 13:12:13 -1358.189228 0.000648 BFGS: 789 13:12:22 -1358.189246 0.000633 BFGS: 790 13:12:31 -1358.189264 0.000617 BFGS: 791 13:12:39 -1358.189282 0.000602 BFGS: 792 13:12:49 -1358.189299 0.000587 BFGS: 793 13:12:58 -1358.189316 0.000573 BFGS: 794 13:13:12 -1358.189332 0.000558 BFGS: 795 13:13:27 -1358.189348 0.000544 BFGS: 796 13:13:33 -1358.189364 0.000529 BFGS: 797 13:13:42 -1358.189379 0.000515 BFGS: 798 13:13:51 -1358.189393 0.000501 BFGS: 799 13:14:01 -1358.189408 0.000488 BFGS: 800 13:14:13 -1358.189422 0.000474 BFGS: 801 13:14:22 -1358.189435 0.000461 BFGS: 802 13:14:28 -1358.189448 0.000447 BFGS: 803 13:14:33 -1358.189461 0.000434 BFGS: 804 13:14:39 -1358.189473 0.000422 BFGS: 805 13:14:48 -1358.189485 0.000409 BFGS: 806 13:15:00 -1358.189496 0.000396 BFGS: 807 13:15:14 -1358.189508 0.000384 BFGS: 808 13:15:24 -1358.189518 0.000372 BFGS: 809 13:15:36 -1358.189529 0.000360 BFGS: 810 13:15:44 -1358.189539 0.000348 BFGS: 811 13:15:53 -1358.189549 0.000336 BFGS: 812 13:15:59 -1358.189558 0.000324 BFGS: 813 13:16:14 -1358.189567 0.000313 BFGS: 814 13:16:23 -1358.189576 0.000302 BFGS: 815 13:16:32 -1358.189584 0.000291 BFGS: 816 13:16:40 -1358.189592 0.000280 BFGS: 817 13:16:53 -1358.189600 0.000269 BFGS: 818 13:17:11 -1358.189607 0.000258 BFGS: 819 13:17:21 -1358.189614 0.000248 BFGS: 820 13:17:30 -1358.189621 0.000237 BFGS: 821 13:17:39 -1358.189627 0.000227 BFGS: 822 13:17:52 -1358.189634 0.000217 BFGS: 823 13:18:00 -1358.189639 0.000208 BFGS: 824 13:18:10 -1358.189645 0.000198 BFGS: 825 13:18:23 -1358.189650 0.000189 BFGS: 826 13:18:29 -1358.189655 0.000178 BFGS: 827 13:18:40 -1358.189660 0.000170 BFGS: 828 13:18:49 -1358.189664 0.000160 BFGS: 829 13:19:04 -1358.189669 0.000153 BFGS: 830 13:19:13 -1358.189673 0.000142 BFGS: 831 13:19:23 -1358.189676 0.000135 BFGS: 832 13:19:35 -1358.189680 0.000125 BFGS: 833 13:19:46 -1358.189683 0.000119 BFGS: 834 13:19:53 -1358.189686 0.000108 BFGS: 835 13:20:00 -1358.189688 0.000103 BFGS: 836 13:20:06 -1358.189691 0.000092 BFGS: 837 13:20:17 -1358.189693 0.000087 BFGS: 838 13:20:28 -1358.189695 0.000076 BFGS: 839 13:20:47 -1358.189697 0.000071 BFGS: 840 13:21:04 -1358.189698 0.000061 BFGS: 841 13:21:11 -1358.189699 0.000056 BFGS: 842 13:21:15 -1358.189701 0.000046 BFGS: 843 13:21:26 -1358.189701 0.000040 BFGS: 844 13:21:39 -1358.189702 0.000031 BFGS: 845 13:21:48 -1358.189703 0.000025 BFGS: 846 13:21:54 -1358.189703 0.000019 BFGS: 847 13:22:01 -1358.189703 0.000025 BFGS: 848 13:22:17 -1358.189703 0.000018 BFGS: 849 13:22:24 -1358.189703 0.000004 BFGS: 850 13:22:30 -1358.189703 0.000004 BFGS: 851 13:22:40 -1358.189703 0.000003 BFGS: 852 13:22:45 -1358.189703 0.000003 BFGS: 853 13:22:53 -1358.189703 0.000001 BFGS: 854 13:23:04 -1358.189703 0.000001 BFGS: 855 13:23:12 -1358.189703 0.000000 BFGS: 856 13:23:19 -1358.189703 0.000000 BFGS: 857 13:23:26 -1358.189703 0.000000 BFGS: 858 13:23:36 -1358.189703 0.000000 BFGS: 859 13:23:43 -1358.189703 0.000000 Minimization converged after 859 steps. Maximum force component: 5.06760870012517e-09 eV/Angstrom Maximum stress component: 9.418726814657553e-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 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[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([[9.212212651419676, 6.710944938293358e-18, 1.6804627877306649e-37], [-4.606106325709838, 7.978010181194151, 2.229098110025279e-37], [1.833471466649656e-38, 9.365860642097728e-37, 32.218517236185264]]) forces = [[ 5.83455525e-10 -3.36858205e-10 2.35130556e-09] [-1.86721294e-26 6.73716409e-10 2.35130556e-09] [-5.83455525e-10 -3.36858205e-10 2.35130556e-09] [-5.83455525e-10 3.36858205e-10 -2.35130556e-09] [ 5.83455525e-10 3.36858205e-10 -2.35130556e-09] [ 1.86721294e-26 -6.73716409e-10 -2.35130556e-09] [ 5.83455525e-10 -3.36858205e-10 2.35130556e-09] [-1.29903447e-25 6.73716409e-10 2.35130556e-09] [-5.83455525e-10 -3.36858205e-10 2.35130556e-09] [-5.83455525e-10 3.36858205e-10 -2.35130556e-09] [ 5.83455525e-10 3.36858205e-10 -2.35130556e-09] [ 7.03709176e-26 -6.73716409e-10 -2.35130556e-09] [ 5.83455525e-10 -3.36858205e-10 2.35130556e-09] [ 4.08603996e-26 6.73716409e-10 2.35130556e-09] [-5.83455525e-10 -3.36858205e-10 2.35130556e-09] [-5.83455525e-10 3.36858205e-10 -2.35130556e-09] [ 5.83455525e-10 3.36858205e-10 -2.35130556e-09] [-4.08603996e-26 -6.73716409e-10 -2.35130556e-09] [-1.95639466e-09 1.12952498e-09 -5.34160706e-10] [-6.59321701e-25 -2.25904997e-09 -5.34160706e-10] [ 1.95639466e-09 1.12952498e-09 -5.34160706e-10] [ 1.95639466e-09 -1.12952498e-09 5.34160706e-10] [-1.95639466e-09 -1.12952498e-09 5.34160706e-10] [-2.37336833e-26 2.25904997e-09 5.34160706e-10] [-1.95639466e-09 1.12952498e-09 -5.34160706e-10] [-1.83061470e-25 -2.25904997e-09 -5.34160706e-10] [ 1.95639466e-09 1.12952498e-09 -5.34160706e-10] [ 1.95639466e-09 -1.12952498e-09 5.34160706e-10] [-1.95639466e-09 -1.12952498e-09 5.34160706e-10] [ 8.66116854e-25 2.25904997e-09 5.34160706e-10] [-1.95639466e-09 1.12952498e-09 -5.34160706e-10] [-4.83861511e-25 -2.25904997e-09 -5.34160706e-10] [ 1.95639466e-09 1.12952498e-09 -5.34160706e-10] [ 1.95639466e-09 -1.12952498e-09 5.34160706e-10] [-1.95639466e-09 -1.12952498e-09 5.34160706e-10] [ 4.52526548e-25 2.25904997e-09 5.34160706e-10] [-1.20700123e-09 2.38846323e-09 7.08562206e-10] [-1.46496922e-09 -2.23952534e-09 7.08562206e-10] [ 2.67197044e-09 -1.48937888e-10 7.08562206e-10] [ 2.67197044e-09 1.48937888e-10 -7.08562206e-10] [-1.20700123e-09 -2.38846323e-09 -7.08562206e-10] [-1.46496922e-09 2.23952534e-09 -7.08562206e-10] [-1.20700123e-09 2.38846323e-09 7.08562206e-10] [-1.46496922e-09 -2.23952534e-09 7.08562206e-10] [ 2.67197044e-09 -1.48937888e-10 7.08562206e-10] [ 2.67197044e-09 1.48937888e-10 -7.08562206e-10] [-1.20700123e-09 -2.38846323e-09 -7.08562206e-10] [-1.46496922e-09 2.23952534e-09 -7.08562206e-10] [-1.20700123e-09 2.38846323e-09 7.08562206e-10] [-1.46496922e-09 -2.23952534e-09 7.08562206e-10] [ 2.67197044e-09 -1.48937888e-10 7.08562206e-10] [ 2.67197044e-09 1.48937888e-10 -7.08562206e-10] [-1.20700123e-09 -2.38846323e-09 -7.08562206e-10] [-1.46496922e-09 2.23952534e-09 -7.08562206e-10] [ 1.20700123e-09 -2.38846323e-09 -7.08562206e-10] [ 1.46496922e-09 2.23952534e-09 -7.08562206e-10] [-2.67197044e-09 1.48937888e-10 -7.08562206e-10] [-2.67197044e-09 -1.48937888e-10 7.08562206e-10] [ 1.20700123e-09 2.38846323e-09 7.08562206e-10] [ 1.46496922e-09 -2.23952534e-09 7.08562206e-10] [ 1.20700123e-09 -2.38846323e-09 -7.08562206e-10] [ 1.46496922e-09 2.23952534e-09 -7.08562206e-10] [-2.67197044e-09 1.48937888e-10 -7.08562206e-10] [-2.67197044e-09 -1.48937888e-10 7.08562206e-10] [ 1.20700123e-09 2.38846323e-09 7.08562206e-10] [ 1.46496922e-09 -2.23952534e-09 7.08562206e-10] [ 1.20700123e-09 -2.38846323e-09 -7.08562206e-10] [ 1.46496922e-09 2.23952534e-09 -7.08562206e-10] [-2.67197044e-09 1.48937888e-10 -7.08562206e-10] [-2.67197044e-09 -1.48937888e-10 7.08562206e-10] [ 1.20700123e-09 2.38846323e-09 7.08562206e-10] [ 1.46496922e-09 -2.23952534e-09 7.08562206e-10] [-4.85697658e-09 -1.72268719e-09 -2.77290904e-10] [ 3.92037916e-09 -3.34492151e-09 -2.77290904e-10] [ 9.36597426e-10 5.06760870e-09 -2.77290904e-10] [ 9.36597426e-10 -5.06760870e-09 2.77290904e-10] [-4.85697658e-09 1.72268719e-09 2.77290904e-10] [ 3.92037916e-09 3.34492151e-09 2.77290904e-10] [-4.85697658e-09 -1.72268719e-09 -2.77290904e-10] [ 3.92037916e-09 -3.34492151e-09 -2.77290904e-10] [ 9.36597426e-10 5.06760870e-09 -2.77290904e-10] [ 9.36597426e-10 -5.06760870e-09 2.77290904e-10] [-4.85697658e-09 1.72268719e-09 2.77290904e-10] [ 3.92037916e-09 3.34492151e-09 2.77290904e-10] [-4.85697658e-09 -1.72268719e-09 -2.77290904e-10] [ 3.92037916e-09 -3.34492151e-09 -2.77290904e-10] [ 9.36597426e-10 5.06760870e-09 -2.77290904e-10] [ 9.36597426e-10 -5.06760870e-09 2.77290904e-10] [-4.85697658e-09 1.72268719e-09 2.77290904e-10] [ 3.92037916e-09 3.34492151e-09 2.77290904e-10] [ 4.85697658e-09 1.72268719e-09 2.77290904e-10] [-3.92037916e-09 3.34492151e-09 2.77290904e-10] [-9.36597426e-10 -5.06760870e-09 2.77290904e-10] [-9.36597426e-10 5.06760870e-09 -2.77290904e-10] [ 4.85697658e-09 -1.72268719e-09 -2.77290904e-10] [-3.92037916e-09 -3.34492151e-09 -2.77290904e-10] [ 4.85697658e-09 1.72268719e-09 2.77290904e-10] [-3.92037916e-09 3.34492151e-09 2.77290904e-10] [-9.36597426e-10 -5.06760870e-09 2.77290904e-10] [-9.36597426e-10 5.06760870e-09 -2.77290904e-10] [ 4.85697658e-09 -1.72268719e-09 -2.77290904e-10] [-3.92037916e-09 -3.34492151e-09 -2.77290904e-10] [ 4.85697658e-09 1.72268719e-09 2.77290904e-10] [-3.92037916e-09 3.34492151e-09 2.77290904e-10] [-9.36597426e-10 -5.06760870e-09 2.77290904e-10] [-9.36597426e-10 5.06760870e-09 -2.77290904e-10] [ 4.85697658e-09 -1.72268719e-09 -2.77290904e-10] [-3.92037916e-09 -3.34492151e-09 -2.77290904e-10] [ 1.43741060e-09 -1.92974383e-09 5.41823104e-10] [ 9.52501880e-10 2.20970602e-09 5.41823104e-10] [-2.38991248e-09 -2.79962182e-10 5.41823104e-10] [-2.38991248e-09 2.79962182e-10 -5.41823104e-10] [ 1.43741060e-09 1.92974383e-09 -5.41823104e-10] [ 9.52501880e-10 -2.20970602e-09 -5.41823104e-10] [ 1.43741060e-09 -1.92974383e-09 5.41823104e-10] [ 9.52501880e-10 2.20970602e-09 5.41823104e-10] [-2.38991248e-09 -2.79962182e-10 5.41823104e-10] [-2.38991248e-09 2.79962182e-10 -5.41823104e-10] [ 1.43741060e-09 1.92974383e-09 -5.41823104e-10] [ 9.52501880e-10 -2.20970602e-09 -5.41823104e-10] [ 1.43741060e-09 -1.92974383e-09 5.41823104e-10] [ 9.52501880e-10 2.20970602e-09 5.41823104e-10] [-2.38991248e-09 -2.79962182e-10 5.41823104e-10] [-2.38991248e-09 2.79962182e-10 -5.41823104e-10] [ 1.43741060e-09 1.92974383e-09 -5.41823104e-10] [ 9.52501880e-10 -2.20970602e-09 -5.41823104e-10] [-1.43741060e-09 1.92974383e-09 -5.41823104e-10] [-9.52501880e-10 -2.20970602e-09 -5.41823104e-10] [ 2.38991248e-09 2.79962182e-10 -5.41823104e-10] [ 2.38991248e-09 -2.79962182e-10 5.41823104e-10] [-1.43741060e-09 -1.92974383e-09 5.41823104e-10] [-9.52501880e-10 2.20970602e-09 5.41823104e-10] [-1.43741060e-09 1.92974383e-09 -5.41823104e-10] [-9.52501880e-10 -2.20970602e-09 -5.41823104e-10] [ 2.38991248e-09 2.79962182e-10 -5.41823104e-10] [ 2.38991248e-09 -2.79962182e-10 5.41823104e-10] [-1.43741060e-09 -1.92974383e-09 5.41823104e-10] [-9.52501880e-10 2.20970602e-09 5.41823104e-10] [-1.43741060e-09 1.92974383e-09 -5.41823104e-10] [-9.52501880e-10 -2.20970602e-09 -5.41823104e-10] [ 2.38991248e-09 2.79962182e-10 -5.41823104e-10] [ 2.38991248e-09 -2.79962182e-10 5.41823104e-10] [-1.43741060e-09 -1.92974383e-09 5.41823104e-10] [-9.52501880e-10 2.20970602e-09 5.41823104e-10] [-1.31899974e-09 -5.24167529e-10 -1.07405388e-09] [ 1.11344227e-09 -8.80203519e-10 -1.07405388e-09] [ 2.05557474e-10 1.40437105e-09 -1.07405388e-09] [ 2.05557474e-10 -1.40437105e-09 1.07405388e-09] [-1.31899974e-09 5.24167529e-10 1.07405388e-09] [ 1.11344227e-09 8.80203519e-10 1.07405388e-09] [-1.31899974e-09 -5.24167529e-10 -1.07405388e-09] [ 1.11344227e-09 -8.80203519e-10 -1.07405388e-09] [ 2.05557474e-10 1.40437105e-09 -1.07405388e-09] [ 2.05557474e-10 -1.40437105e-09 1.07405388e-09] [-1.31899974e-09 5.24167529e-10 1.07405388e-09] [ 1.11344227e-09 8.80203519e-10 1.07405388e-09] [-1.31899974e-09 -5.24167529e-10 -1.07405388e-09] [ 1.11344227e-09 -8.80203519e-10 -1.07405388e-09] [ 2.05557474e-10 1.40437105e-09 -1.07405388e-09] [ 2.05557474e-10 -1.40437105e-09 1.07405388e-09] [-1.31899974e-09 5.24167529e-10 1.07405388e-09] [ 1.11344227e-09 8.80203519e-10 1.07405388e-09] [ 1.31899974e-09 5.24167529e-10 1.07405388e-09] [-1.11344227e-09 8.80203519e-10 1.07405388e-09] [-2.05557474e-10 -1.40437105e-09 1.07405388e-09] [-2.05557474e-10 1.40437105e-09 -1.07405388e-09] [ 1.31899974e-09 -5.24167529e-10 -1.07405388e-09] [-1.11344227e-09 -8.80203519e-10 -1.07405388e-09] [ 1.31899974e-09 5.24167529e-10 1.07405388e-09] [-1.11344227e-09 8.80203519e-10 1.07405388e-09] [-2.05557474e-10 -1.40437105e-09 1.07405388e-09] [-2.05557474e-10 1.40437105e-09 -1.07405388e-09] [ 1.31899974e-09 -5.24167529e-10 -1.07405388e-09] [-1.11344227e-09 -8.80203519e-10 -1.07405388e-09] [ 1.31899974e-09 5.24167529e-10 1.07405388e-09] [-1.11344227e-09 8.80203519e-10 1.07405388e-09] [-2.05557474e-10 -1.40437105e-09 1.07405388e-09] [-2.05557474e-10 1.40437105e-09 -1.07405388e-09] [ 1.31899974e-09 -5.24167529e-10 -1.07405388e-09] [-1.11344227e-09 -8.80203519e-10 -1.07405388e-09]] stress = [ 9.41872681e-11 9.41872681e-11 -3.51375618e-11 5.45604283e-33 9.45014340e-33 -2.08047392e-26] energy per atom = -0.18293987800013586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0