element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:57:01 -802.286759 1.7370 BFGS: 1 16:57:02 -804.353592 0.9655 BFGS: 2 16:57:02 -805.836323 0.6745 BFGS: 3 16:57:02 -806.706156 0.7141 BFGS: 4 16:57:02 -807.215045 0.5697 BFGS: 5 16:57:02 -807.446096 0.2379 BFGS: 6 16:57:02 -807.518393 0.1926 BFGS: 7 16:57:02 -807.559462 0.1619 BFGS: 8 16:57:02 -807.590625 0.1181 BFGS: 9 16:57:02 -807.609517 0.1422 BFGS: 10 16:57:03 -807.626896 0.1437 BFGS: 11 16:57:03 -807.648105 0.1268 BFGS: 12 16:57:03 -807.669150 0.0989 BFGS: 13 16:57:03 -807.680891 0.0767 BFGS: 14 16:57:03 -807.684121 0.0755 BFGS: 15 16:57:03 -807.685106 0.0757 BFGS: 16 16:57:04 -807.686244 0.0761 BFGS: 17 16:57:04 -807.687540 0.0762 BFGS: 18 16:57:04 -807.688746 0.0757 BFGS: 19 16:57:04 -807.689807 0.0750 BFGS: 20 16:57:04 -807.690958 0.0739 BFGS: 21 16:57:04 -807.692367 0.0725 BFGS: 22 16:57:05 -807.694077 0.0704 BFGS: 23 16:57:05 -807.696218 0.0671 BFGS: 24 16:57:05 -807.699310 0.0615 BFGS: 25 16:57:05 -807.703535 0.0666 BFGS: 26 16:57:05 -807.708039 0.0802 BFGS: 27 16:57:06 -807.712773 0.0883 BFGS: 28 16:57:06 -807.717601 0.0926 BFGS: 29 16:57:06 -807.722414 0.0942 BFGS: 30 16:57:06 -807.727148 0.0939 BFGS: 31 16:57:06 -807.731767 0.0922 BFGS: 32 16:57:06 -807.736252 0.0893 BFGS: 33 16:57:07 -807.740590 0.0855 BFGS: 34 16:57:07 -807.744772 0.0810 BFGS: 35 16:57:07 -807.748785 0.0758 BFGS: 36 16:57:07 -807.752617 0.0701 BFGS: 37 16:57:07 -807.756252 0.0639 BFGS: 38 16:57:07 -807.759672 0.0572 BFGS: 39 16:57:08 -807.762859 0.0567 BFGS: 40 16:57:08 -807.765793 0.0565 BFGS: 41 16:57:08 -807.768452 0.0561 BFGS: 42 16:57:08 -807.770815 0.0556 BFGS: 43 16:57:08 -807.772861 0.0548 BFGS: 44 16:57:08 -807.774569 0.0537 BFGS: 45 16:57:09 -807.775925 0.0522 BFGS: 46 16:57:09 -807.776889 0.0502 BFGS: 47 16:57:09 -807.777494 0.0488 BFGS: 48 16:57:09 -807.778538 0.0464 BFGS: 49 16:57:09 -807.779025 0.0457 BFGS: 50 16:57:09 -807.779311 0.0460 BFGS: 51 16:57:10 -807.779543 0.0466 BFGS: 52 16:57:10 -807.779858 0.0475 BFGS: 53 16:57:10 -807.780177 0.0483 BFGS: 54 16:57:10 -807.780515 0.0486 BFGS: 55 16:57:10 -807.781018 0.0488 BFGS: 56 16:57:10 -807.781791 0.0488 BFGS: 57 16:57:11 -807.782829 0.0488 BFGS: 58 16:57:11 -807.784105 0.0488 BFGS: 59 16:57:11 -807.785573 0.0487 BFGS: 60 16:57:11 -807.787193 0.0487 BFGS: 61 16:57:11 -807.788930 0.0487 BFGS: 62 16:57:11 -807.790759 0.0487 BFGS: 63 16:57:11 -807.792662 0.0487 BFGS: 64 16:57:12 -807.794624 0.0487 BFGS: 65 16:57:12 -807.796632 0.0486 BFGS: 66 16:57:12 -807.798679 0.0486 BFGS: 67 16:57:12 -807.800757 0.0485 BFGS: 68 16:57:12 -807.802862 0.0485 BFGS: 69 16:57:12 -807.804990 0.0484 BFGS: 70 16:57:12 -807.807137 0.0484 BFGS: 71 16:57:13 -807.809301 0.0483 BFGS: 72 16:57:13 -807.811480 0.0483 BFGS: 73 16:57:13 -807.813672 0.0482 BFGS: 74 16:57:13 -807.815876 0.0490 BFGS: 75 16:57:13 -807.818091 0.0501 BFGS: 76 16:57:13 -807.820314 0.0510 BFGS: 77 16:57:14 -807.822547 0.0519 BFGS: 78 16:57:14 -807.824787 0.0528 BFGS: 79 16:57:14 -807.827035 0.0536 BFGS: 80 16:57:14 -807.829289 0.0543 BFGS: 81 16:57:14 -807.831549 0.0551 BFGS: 82 16:57:14 -807.833815 0.0558 BFGS: 83 16:57:15 -807.836085 0.0564 BFGS: 84 16:57:15 -807.838360 0.0570 BFGS: 85 16:57:15 -807.840640 0.0576 BFGS: 86 16:57:15 -807.842923 0.0581 BFGS: 87 16:57:15 -807.845209 0.0587 BFGS: 88 16:57:15 -807.847498 0.0592 BFGS: 89 16:57:15 -807.849791 0.0596 BFGS: 90 16:57:16 -807.852085 0.0601 BFGS: 91 16:57:16 -807.854382 0.0605 BFGS: 92 16:57:16 -807.856680 0.0609 BFGS: 93 16:57:16 -807.858979 0.0612 BFGS: 94 16:57:16 -807.861280 0.0616 BFGS: 95 16:57:16 -807.863581 0.0619 BFGS: 96 16:57:16 -807.865883 0.0622 BFGS: 97 16:57:16 -807.868186 0.0625 BFGS: 98 16:57:17 -807.870488 0.0627 BFGS: 99 16:57:17 -807.872790 0.0630 BFGS: 100 16:57:17 -807.875091 0.0632 BFGS: 101 16:57:17 -807.877392 0.0634 BFGS: 102 16:57:17 -807.879691 0.0636 BFGS: 103 16:57:17 -807.881990 0.0638 BFGS: 104 16:57:17 -807.884286 0.0639 BFGS: 105 16:57:18 -807.886581 0.0641 BFGS: 106 16:57:18 -807.888874 0.0642 BFGS: 107 16:57:18 -807.891164 0.0643 BFGS: 108 16:57:18 -807.893452 0.0644 BFGS: 109 16:57:18 -807.895737 0.0645 BFGS: 110 16:57:18 -807.898019 0.0646 BFGS: 111 16:57:19 -807.900297 0.0647 BFGS: 112 16:57:19 -807.902573 0.0647 BFGS: 113 16:57:19 -807.904844 0.0648 BFGS: 114 16:57:19 -807.907112 0.0648 BFGS: 115 16:57:19 -807.909375 0.0648 BFGS: 116 16:57:19 -807.911634 0.0648 BFGS: 117 16:57:19 -807.913889 0.0648 BFGS: 118 16:57:19 -807.916138 0.0648 BFGS: 119 16:57:20 -807.918383 0.0648 BFGS: 120 16:57:20 -807.920622 0.0647 BFGS: 121 16:57:20 -807.922856 0.0647 BFGS: 122 16:57:20 -807.925084 0.0646 BFGS: 123 16:57:20 -807.927306 0.0646 BFGS: 124 16:57:20 -807.929523 0.0645 BFGS: 125 16:57:20 -807.931733 0.0644 BFGS: 126 16:57:20 -807.933936 0.0643 BFGS: 127 16:57:21 -807.936133 0.0642 BFGS: 128 16:57:21 -807.938323 0.0641 BFGS: 129 16:57:21 -807.940505 0.0640 BFGS: 130 16:57:21 -807.942681 0.0639 BFGS: 131 16:57:21 -807.944849 0.0637 BFGS: 132 16:57:21 -807.947009 0.0636 BFGS: 133 16:57:21 -807.949162 0.0634 BFGS: 134 16:57:22 -807.951306 0.0633 BFGS: 135 16:57:22 -807.953442 0.0631 BFGS: 136 16:57:22 -807.955570 0.0629 BFGS: 137 16:57:22 -807.957689 0.0628 BFGS: 138 16:57:22 -807.959799 0.0626 BFGS: 139 16:57:22 -807.961901 0.0624 BFGS: 140 16:57:22 -807.963993 0.0622 BFGS: 141 16:57:22 -807.966076 0.0620 BFGS: 142 16:57:23 -807.968149 0.0618 BFGS: 143 16:57:23 -807.970212 0.0615 BFGS: 144 16:57:23 -807.972266 0.0613 BFGS: 145 16:57:23 -807.974309 0.0611 BFGS: 146 16:57:23 -807.976342 0.0608 BFGS: 147 16:57:23 -807.978364 0.0606 BFGS: 148 16:57:23 -807.980376 0.0603 BFGS: 149 16:57:24 -807.982377 0.0601 BFGS: 150 16:57:24 -807.984367 0.0598 BFGS: 151 16:57:24 -807.986346 0.0595 BFGS: 152 16:57:24 -807.988314 0.0592 BFGS: 153 16:57:24 -807.990270 0.0589 BFGS: 154 16:57:24 -807.992214 0.0586 BFGS: 155 16:57:24 -807.994146 0.0583 BFGS: 156 16:57:25 -807.996066 0.0580 BFGS: 157 16:57:25 -807.997974 0.0577 BFGS: 158 16:57:25 -807.999869 0.0574 BFGS: 159 16:57:25 -808.001752 0.0571 BFGS: 160 16:57:25 -808.003621 0.0567 BFGS: 161 16:57:25 -808.005478 0.0564 BFGS: 162 16:57:25 -808.007322 0.0561 BFGS: 163 16:57:26 -808.009152 0.0557 BFGS: 164 16:57:26 -808.010968 0.0553 BFGS: 165 16:57:26 -808.012771 0.0550 BFGS: 166 16:57:26 -808.014560 0.0546 BFGS: 167 16:57:26 -808.016335 0.0542 BFGS: 168 16:57:26 -808.018096 0.0539 BFGS: 169 16:57:26 -808.019842 0.0535 BFGS: 170 16:57:27 -808.021573 0.0531 BFGS: 171 16:57:27 -808.023289 0.0527 BFGS: 172 16:57:27 -808.024991 0.0523 BFGS: 173 16:57:27 -808.026677 0.0519 BFGS: 174 16:57:27 -808.028348 0.0514 BFGS: 175 16:57:27 -808.030003 0.0510 BFGS: 176 16:57:28 -808.031643 0.0506 BFGS: 177 16:57:28 -808.033266 0.0502 BFGS: 178 16:57:28 -808.034873 0.0497 BFGS: 179 16:57:28 -808.036464 0.0493 BFGS: 180 16:57:28 -808.038039 0.0488 BFGS: 181 16:57:28 -808.039596 0.0483 BFGS: 182 16:57:29 -808.041137 0.0479 BFGS: 183 16:57:29 -808.042661 0.0474 BFGS: 184 16:57:29 -808.044167 0.0469 BFGS: 185 16:57:29 -808.045656 0.0464 BFGS: 186 16:57:29 -808.047183 0.0439 BFGS: 187 16:57:29 -808.049259 0.0446 BFGS: 188 16:57:30 -808.051283 0.0441 BFGS: 189 16:57:30 -808.053355 0.0434 BFGS: 190 16:57:30 -808.055405 0.0421 BFGS: 191 16:57:30 -808.057499 0.0398 BFGS: 192 16:57:30 -808.059883 0.0479 BFGS: 193 16:57:30 -808.062589 0.0721 BFGS: 194 16:57:31 -808.088233 0.2476 BFGS: 195 16:57:31 -808.138144 0.3844 BFGS: 196 16:57:31 -808.266792 0.5783 BFGS: 197 16:57:31 -808.538378 0.7449 BFGS: 198 16:57:31 -808.724600 0.7574 BFGS: 199 16:57:31 -808.829959 0.7289 BFGS: 200 16:57:31 -809.242661 0.7016 BFGS: 201 16:57:32 -809.288778 0.6799 BFGS: 202 16:57:32 -809.324461 0.6693 BFGS: 203 16:57:32 -809.357367 0.6638 BFGS: 204 16:57:32 -809.388263 0.6611 BFGS: 205 16:57:32 -809.417782 0.6601 BFGS: 206 16:57:32 -809.446254 0.6603 BFGS: 207 16:57:32 -809.473907 0.6613 BFGS: 208 16:57:33 -809.500897 0.6628 BFGS: 209 16:57:33 -809.527336 0.6647 BFGS: 210 16:57:33 -809.553305 0.6669 BFGS: 211 16:57:33 -809.578867 0.6694 BFGS: 212 16:57:33 -809.604066 0.6720 BFGS: 213 16:57:33 -809.628938 0.6748 BFGS: 214 16:57:33 -809.653509 0.6776 BFGS: 215 16:57:34 -809.677801 0.6805 BFGS: 216 16:57:34 -809.701829 0.6835 BFGS: 217 16:57:34 -809.725604 0.6865 BFGS: 218 16:57:34 -809.749136 0.6896 BFGS: 219 16:57:34 -809.772429 0.6926 BFGS: 220 16:57:34 -809.795486 0.6957 BFGS: 221 16:57:34 -809.818306 0.6988 BFGS: 222 16:57:34 -809.840884 0.7018 BFGS: 223 16:57:35 -809.863215 0.7049 BFGS: 224 16:57:35 -809.885287 0.7079 BFGS: 225 16:57:35 -809.907086 0.7110 BFGS: 226 16:57:35 -809.928592 0.7140 BFGS: 227 16:57:35 -809.949781 0.7170 BFGS: 228 16:57:35 -809.970625 0.7199 BFGS: 229 16:57:35 -809.991088 0.7228 BFGS: 230 16:57:35 -810.011134 0.7257 BFGS: 231 16:57:36 -810.030722 0.7286 BFGS: 232 16:57:36 -810.049822 0.7313 BFGS: 233 16:57:36 -810.068420 0.7340 BFGS: 234 16:57:36 -810.086544 0.7367 BFGS: 235 16:57:36 -810.104287 0.7393 BFGS: 236 16:57:36 -810.121816 0.7419 BFGS: 237 16:57:36 -810.139331 0.7445 BFGS: 238 16:57:36 -810.156996 0.7472 BFGS: 239 16:57:37 -810.174900 0.7499 BFGS: 240 16:57:37 -810.193094 0.7527 BFGS: 241 16:57:37 -810.211618 0.7555 BFGS: 242 16:57:37 -810.230526 0.7584 BFGS: 243 16:57:37 -810.249889 0.7614 BFGS: 244 16:57:37 -810.269807 0.7646 BFGS: 245 16:57:37 -810.290402 0.7679 BFGS: 246 16:57:38 -810.311811 0.7713 BFGS: 247 16:57:38 -810.334151 0.7750 BFGS: 248 16:57:38 -810.357559 0.7788 BFGS: 249 16:57:38 -810.383041 0.7831 BFGS: 250 16:57:38 -810.412875 0.7881 BFGS: 251 16:57:38 -810.440502 0.7931 BFGS: 252 16:57:38 -810.470128 0.7978 BFGS: 253 16:57:39 -810.503488 0.8022 BFGS: 254 16:57:39 -810.534146 0.8066 BFGS: 255 16:57:39 -810.565790 0.8108 BFGS: 256 16:57:39 -810.595904 0.8147 BFGS: 257 16:57:39 -810.625040 0.8184 BFGS: 258 16:57:39 -810.653543 0.8220 BFGS: 259 16:57:40 -810.681658 0.8254 BFGS: 260 16:57:40 -810.709534 0.8287 BFGS: 261 16:57:40 -810.737256 0.8319 BFGS: 262 16:57:40 -810.764872 0.8350 BFGS: 263 16:57:40 -810.792409 0.8380 BFGS: 264 16:57:40 -810.819882 0.8409 BFGS: 265 16:57:41 -810.847300 0.8437 BFGS: 266 16:57:41 -810.874669 0.8465 BFGS: 267 16:57:41 -810.901993 0.8491 BFGS: 268 16:57:41 -810.929275 0.8517 BFGS: 269 16:57:41 -810.956518 0.8542 BFGS: 270 16:57:41 -810.983723 0.8566 BFGS: 271 16:57:42 -811.010892 0.8590 BFGS: 272 16:57:42 -811.038027 0.8613 BFGS: 273 16:57:42 -811.065128 0.8635 BFGS: 274 16:57:42 -811.092198 0.8656 BFGS: 275 16:57:42 -811.119236 0.8677 BFGS: 276 16:57:42 -811.146244 0.8697 BFGS: 277 16:57:43 -811.173222 0.8716 BFGS: 278 16:57:43 -811.200171 0.8734 BFGS: 279 16:57:43 -811.227092 0.8752 BFGS: 280 16:57:43 -811.253984 0.8770 BFGS: 281 16:57:43 -811.280849 0.8786 BFGS: 282 16:57:43 -811.307687 0.8803 BFGS: 283 16:57:43 -811.334497 0.8818 BFGS: 284 16:57:43 -811.361280 0.8833 BFGS: 285 16:57:44 -811.388036 0.8847 BFGS: 286 16:57:44 -811.414766 0.8861 BFGS: 287 16:57:44 -811.441467 0.8874 BFGS: 288 16:57:44 -811.468145 0.8886 BFGS: 289 16:57:44 -811.494791 0.8898 BFGS: 290 16:57:44 -811.521417 0.8909 BFGS: 291 16:57:44 -811.548007 0.8920 BFGS: 292 16:57:44 -811.574582 0.8930 BFGS: 293 16:57:44 -811.601115 0.8940 BFGS: 294 16:57:44 -811.627643 0.8949 BFGS: 295 16:57:44 -811.654113 0.8957 BFGS: 296 16:57:45 -811.680600 0.8965 BFGS: 297 16:57:45 -811.707000 0.8973 BFGS: 298 16:57:45 -811.733457 0.8979 BFGS: 299 16:57:45 -811.759773 0.8986 BFGS: 300 16:57:45 -811.786217 0.8991 BFGS: 301 16:57:45 -811.812426 0.8997 BFGS: 302 16:57:45 -811.838888 0.9000 BFGS: 303 16:57:45 -811.864957 0.9005 BFGS: 304 16:57:45 -811.891468 0.9008 BFGS: 305 16:57:45 -811.917376 0.9012 BFGS: 306 16:57:45 -811.943932 0.9012 BFGS: 307 16:57:45 -811.969720 0.9016 BFGS: 308 16:57:45 -811.996215 0.9015 BFGS: 309 16:57:46 -812.021971 0.9018 BFGS: 310 16:57:46 -812.048275 0.9015 BFGS: 311 16:57:46 -812.074018 0.9016 BFGS: 312 16:57:46 -812.100094 0.9013 BFGS: 313 16:57:46 -812.125790 0.9012 BFGS: 314 16:57:46 -812.151654 0.9009 BFGS: 315 16:57:46 -812.177268 0.9006 BFGS: 316 16:57:46 -812.202948 0.9002 BFGS: 317 16:57:46 -812.228457 0.8999 BFGS: 318 16:57:46 -812.253976 0.8994 BFGS: 319 16:57:46 -812.279368 0.8989 BFGS: 320 16:57:46 -812.304739 0.8983 BFGS: 321 16:57:46 -812.330009 0.8977 BFGS: 322 16:57:46 -812.355240 0.8971 BFGS: 323 16:57:46 -812.380386 0.8964 BFGS: 324 16:57:46 -812.405483 0.8956 BFGS: 325 16:57:46 -812.430503 0.8948 BFGS: 326 16:57:46 -812.455468 0.8939 BFGS: 327 16:57:47 -812.480361 0.8930 BFGS: 328 16:57:47 -812.505195 0.8921 BFGS: 329 16:57:47 -812.529960 0.8911 BFGS: 330 16:57:47 -812.554663 0.8900 BFGS: 331 16:57:47 -812.579298 0.8889 BFGS: 332 16:57:47 -812.603869 0.8878 BFGS: 333 16:57:47 -812.628372 0.8866 BFGS: 334 16:57:47 -812.652810 0.8853 BFGS: 335 16:57:47 -812.677179 0.8840 BFGS: 336 16:57:47 -812.701481 0.8826 BFGS: 337 16:57:47 -812.725714 0.8812 BFGS: 338 16:57:47 -812.749879 0.8798 BFGS: 339 16:57:47 -812.773972 0.8783 BFGS: 340 16:57:47 -812.797996 0.8768 BFGS: 341 16:57:47 -812.821947 0.8752 BFGS: 342 16:57:47 -812.845826 0.8735 BFGS: 343 16:57:47 -812.869632 0.8718 BFGS: 344 16:57:47 -812.893364 0.8701 BFGS: 345 16:57:48 -812.917021 0.8683 BFGS: 346 16:57:48 -812.940602 0.8665 BFGS: 347 16:57:48 -812.964106 0.8646 BFGS: 348 16:57:48 -812.987532 0.8627 BFGS: 349 16:57:48 -813.010879 0.8607 BFGS: 350 16:57:48 -813.034147 0.8587 BFGS: 351 16:57:48 -813.057334 0.8566 BFGS: 352 16:57:48 -813.080439 0.8545 BFGS: 353 16:57:49 -813.103461 0.8524 BFGS: 354 16:57:49 -813.126400 0.8502 BFGS: 355 16:57:49 -813.149254 0.8479 BFGS: 356 16:57:49 -813.172021 0.8456 BFGS: 357 16:57:49 -813.194702 0.8433 BFGS: 358 16:57:49 -813.217295 0.8409 BFGS: 359 16:57:49 -813.239799 0.8385 BFGS: 360 16:57:50 -813.262214 0.8373 BFGS: 361 16:57:50 -813.284537 0.8385 BFGS: 362 16:57:50 -813.306770 0.8398 BFGS: 363 16:57:50 -813.328910 0.8410 BFGS: 364 16:57:50 -813.350957 0.8421 BFGS: 365 16:57:50 -813.372911 0.8433 BFGS: 366 16:57:50 -813.394771 0.8444 BFGS: 367 16:57:51 -813.416537 0.8455 BFGS: 368 16:57:51 -813.438209 0.8466 BFGS: 369 16:57:51 -813.459786 0.8477 BFGS: 370 16:57:51 -813.481270 0.8487 BFGS: 371 16:57:51 -813.502660 0.8497 BFGS: 372 16:57:51 -813.523958 0.8506 BFGS: 373 16:57:52 -813.545166 0.8516 BFGS: 374 16:57:52 -813.566285 0.8525 BFGS: 375 16:57:52 -813.587319 0.8534 BFGS: 376 16:57:52 -813.608272 0.8543 BFGS: 377 16:57:52 -813.629147 0.8551 BFGS: 378 16:57:52 -813.649952 0.8559 BFGS: 379 16:57:52 -813.670695 0.8567 BFGS: 380 16:57:53 -813.691388 0.8574 BFGS: 381 16:57:53 -813.712044 0.8581 BFGS: 382 16:57:53 -813.732683 0.8588 BFGS: 383 16:57:53 -813.753331 0.8594 BFGS: 384 16:57:53 -813.774023 0.8600 BFGS: 385 16:57:53 -813.794809 0.8605 BFGS: 386 16:57:53 -813.815761 0.8609 BFGS: 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1.0629 BFGS: 677 16:58:12 -828.090384 1.0190 BFGS: 678 16:58:12 -828.098090 0.9785 BFGS: 679 16:58:12 -828.104781 0.9525 BFGS: 680 16:58:12 -828.112563 0.9378 BFGS: 681 16:58:12 -828.121076 0.9409 BFGS: 682 16:58:12 -828.131633 0.9544 BFGS: 683 16:58:12 -828.141618 0.9590 BFGS: 684 16:58:12 -828.156969 0.9385 BFGS: 685 16:58:12 -828.177173 0.8741 BFGS: 686 16:58:12 -828.200252 0.7642 BFGS: 687 16:58:12 -828.217365 0.6713 BFGS: 688 16:58:12 -828.227916 0.6465 BFGS: 689 16:58:12 -828.235708 0.6547 BFGS: 690 16:58:12 -828.241628 0.6943 BFGS: 691 16:58:12 -828.245462 0.7265 BFGS: 692 16:58:12 -828.248237 0.7386 BFGS: 693 16:58:12 -828.250315 0.7301 BFGS: 694 16:58:12 -828.251695 0.7103 BFGS: 695 16:58:12 -828.252612 0.6914 BFGS: 696 16:58:12 -828.253377 0.6773 BFGS: 697 16:58:12 -828.254264 0.6681 BFGS: 698 16:58:13 -828.255602 0.6647 BFGS: 699 16:58:13 -828.257577 0.6714 BFGS: 700 16:58:13 -828.260078 0.6892 BFGS: 701 16:58:13 -828.262713 0.7108 BFGS: 702 16:58:13 -828.265341 0.7253 BFGS: 703 16:58:13 -828.268125 0.7259 BFGS: 704 16:58:13 -828.271256 0.7109 BFGS: 705 16:58:13 -828.274984 0.6835 BFGS: 706 16:58:13 -828.279523 0.6506 BFGS: 707 16:58:13 -828.284174 0.6305 BFGS: 708 16:58:13 -828.287295 0.6384 BFGS: 709 16:58:13 -828.288502 0.6430 BFGS: 710 16:58:13 -828.288893 0.6548 BFGS: 711 16:58:13 -828.289109 0.6625 BFGS: 712 16:58:13 -828.289246 0.6671 BFGS: 713 16:58:13 -828.289338 0.6692 BFGS: 714 16:58:13 -828.289401 0.6699 BFGS: 715 16:58:13 -828.289438 0.6699 BFGS: 716 16:58:13 -828.289460 0.6699 BFGS: 717 16:58:13 -828.289471 0.6701 BFGS: 718 16:58:13 -828.289479 0.6706 BFGS: 719 16:58:13 -828.289483 0.6711 BFGS: 720 16:58:13 -828.289486 0.6716 BFGS: 721 16:58:13 -828.289487 0.6718 BFGS: 722 16:58:13 -828.289488 0.6720 BFGS: 723 16:58:13 -828.289488 0.6720 BFGS: 724 16:58:14 -828.289489 0.6718 BFGS: 725 16:58:14 -828.289513 0.6711 BFGS: 726 16:58:14 -828.289741 0.6669 BFGS: 727 16:58:14 -828.290147 0.6622 BFGS: 728 16:58:14 -828.291377 0.6528 BFGS: 729 16:58:14 -828.294378 0.6377 BFGS: 730 16:58:14 -828.302126 0.6150 BFGS: 731 16:58:14 -828.314664 0.6011 BFGS: 732 16:58:14 -828.327651 0.5901 BFGS: 733 16:58:14 -828.341223 0.5804 BFGS: 734 16:58:14 -828.355132 0.5717 BFGS: 735 16:58:14 -828.369114 0.5636 BFGS: 736 16:58:14 -828.382925 0.5560 BFGS: 737 16:58:14 -828.396353 0.5489 BFGS: 738 16:58:14 -828.409212 0.5422 BFGS: 739 16:58:14 -828.421350 0.5358 BFGS: 740 16:58:14 -828.432647 0.5297 BFGS: 741 16:58:14 -828.443011 0.5238 BFGS: 742 16:58:14 -828.452372 0.5182 BFGS: 743 16:58:14 -828.460678 0.5129 BFGS: 744 16:58:14 -828.467891 0.5077 BFGS: 745 16:58:14 -828.473982 0.5027 BFGS: 746 16:58:14 -828.478932 0.4978 BFGS: 747 16:58:14 -828.482725 0.4931 BFGS: 748 16:58:14 -828.485353 0.4885 BFGS: 749 16:58:15 -828.486812 0.4839 BFGS: 750 16:58:15 -828.487150 0.4807 BFGS: 751 16:58:15 -828.487174 0.4806 BFGS: 752 16:58:15 -828.487901 0.4790 BFGS: 753 16:58:15 -828.488789 0.4789 BFGS: 754 16:58:15 -828.490520 0.4796 BFGS: 755 16:58:15 -828.492138 0.4801 BFGS: 756 16:58:15 -828.493722 0.4845 BFGS: 757 16:58:15 -828.495170 0.4901 BFGS: 758 16:58:15 -828.496287 0.4936 BFGS: 759 16:58:15 -828.496705 0.4935 BFGS: 760 16:58:15 -828.496748 0.4913 BFGS: 761 16:58:15 -828.496769 0.4886 BFGS: 762 16:58:15 -828.496772 0.4881 BFGS: 763 16:58:15 -828.496776 0.4873 BFGS: 764 16:58:15 -828.496778 0.4871 BFGS: 765 16:58:15 -828.496783 0.4867 BFGS: 766 16:58:15 -828.496790 0.4864 BFGS: 767 16:58:15 -828.496811 0.4858 BFGS: 768 16:58:15 -828.496861 0.4847 BFGS: 769 16:58:15 -828.496989 0.4829 BFGS: 770 16:58:15 -828.497315 0.4798 BFGS: 771 16:58:15 -828.498163 0.4747 BFGS: 772 16:58:15 -828.500365 0.4733 BFGS: 773 16:58:15 -828.506102 0.4759 BFGS: 774 16:58:16 -828.518075 0.4785 BFGS: 775 16:58:16 -828.535287 0.4798 BFGS: 776 16:58:16 -828.557843 0.4798 BFGS: 777 16:58:16 -828.585272 0.4784 BFGS: 778 16:58:16 -828.617068 0.4754 BFGS: 779 16:58:16 -828.652773 0.4709 BFGS: 780 16:58:16 -828.691363 0.4624 BFGS: 781 16:58:16 -828.728779 0.4497 BFGS: 782 16:58:16 -828.765828 0.4419 BFGS: 783 16:58:16 -828.802486 0.4300 BFGS: 784 16:58:16 -828.839089 0.4208 BFGS: 785 16:58:16 -828.875443 0.4097 BFGS: 786 16:58:16 -828.911606 0.3996 BFGS: 787 16:58:16 -828.947428 0.3887 BFGS: 788 16:58:16 -828.982880 0.3780 BFGS: 789 16:58:16 -829.017856 0.3671 BFGS: 790 16:58:16 -829.052305 0.3562 BFGS: 791 16:58:16 -829.086149 0.3451 BFGS: 792 16:58:16 -829.119334 0.3340 BFGS: 793 16:58:16 -829.151798 0.3228 BFGS: 794 16:58:16 -829.183491 0.3115 BFGS: 795 16:58:16 -829.214362 0.3001 BFGS: 796 16:58:16 -829.244369 0.2887 BFGS: 797 16:58:16 -829.273469 0.2782 BFGS: 798 16:58:17 -829.301624 0.2677 BFGS: 799 16:58:17 -829.328799 0.2570 BFGS: 800 16:58:17 -829.354962 0.2462 BFGS: 801 16:58:17 -829.380083 0.2352 BFGS: 802 16:58:17 -829.404134 0.2241 BFGS: 803 16:58:17 -829.427088 0.2128 BFGS: 804 16:58:17 -829.448923 0.2015 BFGS: 805 16:58:17 -829.469616 0.1901 BFGS: 806 16:58:17 -829.489146 0.1786 BFGS: 807 16:58:17 -829.507493 0.1670 BFGS: 808 16:58:17 -829.524640 0.1553 BFGS: 809 16:58:17 -829.540569 0.1436 BFGS: 810 16:58:17 -829.555265 0.1318 BFGS: 811 16:58:17 -829.568714 0.1200 BFGS: 812 16:58:17 -829.580901 0.1081 BFGS: 813 16:58:17 -829.591814 0.0962 BFGS: 814 16:58:17 -829.601442 0.0843 BFGS: 815 16:58:17 -829.609774 0.0723 BFGS: 816 16:58:17 -829.616801 0.0603 BFGS: 817 16:58:17 -829.622515 0.0483 BFGS: 818 16:58:17 -829.626909 0.0362 BFGS: 819 16:58:17 -829.629976 0.0240 BFGS: 820 16:58:17 -829.631710 0.0115 BFGS: 821 16:58:17 -829.632134 0.0013 BFGS: 822 16:58:18 -829.632135 0.0006 BFGS: 823 16:58:18 -829.632136 0.0003 BFGS: 824 16:58:18 -829.632136 0.0003 BFGS: 825 16:58:18 -829.632136 0.0001 BFGS: 826 16:58:18 -829.632136 0.0001 BFGS: 827 16:58:18 -829.632136 0.0000 BFGS: 828 16:58:18 -829.632136 0.0000 BFGS: 829 16:58:18 -829.632136 0.0000 BFGS: 830 16:58:18 -829.632136 0.0000 BFGS: 831 16:58:18 -829.632136 0.0000 BFGS: 832 16:58:18 -829.632136 0.0000 BFGS: 833 16:58:18 -829.632136 0.0000 Minimization converged after 833 steps. Maximum force component: 8.62523703848428e-09 eV/Angstrom Maximum stress component: 2.535645739020928e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.04257019e-33 5.86385939e-01 9.18786379e-02] [3.01110225e-36 4.13614061e-01 9.18786379e-02] [1.23336470e-32 5.86385939e-01 9.08121362e-01] [0.00000000e+00 4.13614061e-01 9.08121362e-01] [5.00000000e-01 8.63859392e-02 5.91878638e-01] [5.00000000e-01 9.13614061e-01 5.91878638e-01] [5.00000000e-01 8.63859392e-02 4.08121362e-01] [5.00000000e-01 9.13614061e-01 4.08121362e-01] [7.43581894e-01 9.23616837e-01 1.94349764e-16] [2.56418106e-01 7.63831627e-02 1.94349764e-16] [2.56418106e-01 9.23616837e-01 1.94349764e-16] [7.43581894e-01 7.63831627e-02 1.94349764e-16] [2.43581894e-01 4.23616837e-01 5.00000000e-01] [7.56418106e-01 5.76383163e-01 5.00000000e-01] [7.56418106e-01 4.23616837e-01 5.00000000e-01] [2.43581894e-01 5.76383163e-01 5.00000000e-01] [9.42098207e-01 0.00000000e+00 3.99426150e-01] [5.79017928e-02 0.00000000e+00 3.99426150e-01] [5.79017928e-02 0.00000000e+00 6.00573850e-01] [9.42098207e-01 0.00000000e+00 6.00573850e-01] [4.42098207e-01 5.00000000e-01 8.99426150e-01] [5.57901793e-01 5.00000000e-01 8.99426150e-01] [5.57901793e-01 5.00000000e-01 1.00573850e-01] [4.42098207e-01 5.00000000e-01 1.00573850e-01] [2.76338818e-01 4.05412006e-01 8.01681066e-01] [7.23661182e-01 5.94587994e-01 8.01681066e-01] [7.23661182e-01 4.05412006e-01 1.98318934e-01] [2.76338818e-01 5.94587994e-01 1.98318934e-01] [7.76338818e-01 9.05412006e-01 3.01681066e-01] [2.23661182e-01 9.45879943e-02 3.01681066e-01] [2.23661182e-01 9.05412006e-01 6.98318934e-01] [7.76338818e-01 9.45879943e-02 6.98318934e-01] [7.23661182e-01 5.94587994e-01 1.98318934e-01] [2.76338818e-01 4.05412006e-01 1.98318934e-01] [2.76338818e-01 5.94587994e-01 8.01681066e-01] [7.23661182e-01 4.05412006e-01 8.01681066e-01] [2.23661182e-01 9.45879943e-02 6.98318934e-01] [7.76338818e-01 9.05412006e-01 6.98318934e-01] [7.76338818e-01 9.45879943e-02 3.01681066e-01] [2.23661182e-01 9.05412006e-01 3.01681066e-01] [3.85351108e-01 3.70568319e-01 8.55315553e-01] [6.14648892e-01 6.29431681e-01 8.55315553e-01] [6.14648892e-01 3.70568319e-01 1.44684447e-01] [3.85351108e-01 6.29431681e-01 1.44684447e-01] [8.85351108e-01 8.70568319e-01 3.55315553e-01] [1.14648892e-01 1.29431681e-01 3.55315553e-01] [1.14648892e-01 8.70568319e-01 6.44684447e-01] [8.85351108e-01 1.29431681e-01 6.44684447e-01] [6.14648892e-01 6.29431681e-01 1.44684447e-01] [3.85351108e-01 3.70568319e-01 1.44684447e-01] [3.85351108e-01 6.29431681e-01 8.55315553e-01] [6.14648892e-01 3.70568319e-01 8.55315553e-01] [1.14648892e-01 1.29431681e-01 6.44684447e-01] [8.85351108e-01 8.70568319e-01 6.44684447e-01] [8.85351108e-01 1.29431681e-01 3.55315553e-01] [1.14648892e-01 8.70568319e-01 3.55315553e-01] [2.60536025e-01 3.42455951e-01 6.40355874e-01] [7.39463975e-01 6.57544049e-01 6.40355874e-01] [7.39463975e-01 3.42455951e-01 3.59644126e-01] [2.60536025e-01 6.57544049e-01 3.59644126e-01] [7.60536025e-01 8.42455951e-01 1.40355874e-01] [2.39463975e-01 1.57544049e-01 1.40355874e-01] [2.39463975e-01 8.42455951e-01 8.59644126e-01] [7.60536025e-01 1.57544049e-01 8.59644126e-01] [7.39463975e-01 6.57544049e-01 3.59644126e-01] [2.60536025e-01 3.42455951e-01 3.59644126e-01] [2.60536025e-01 6.57544049e-01 6.40355874e-01] [7.39463975e-01 3.42455951e-01 6.40355874e-01] [2.39463975e-01 1.57544049e-01 8.59644126e-01] [7.60536025e-01 8.42455951e-01 8.59644126e-01] [7.60536025e-01 1.57544049e-01 1.40355874e-01] [2.39463975e-01 8.42455951e-01 1.40355874e-01] [4.39950184e-01 2.45801715e-01 8.00165993e-01] [5.60049816e-01 7.54198285e-01 8.00165993e-01] [5.60049816e-01 2.45801715e-01 1.99834007e-01] [4.39950184e-01 7.54198285e-01 1.99834007e-01] [9.39950184e-01 7.45801715e-01 3.00165993e-01] [6.00498155e-02 2.54198285e-01 3.00165993e-01] [6.00498155e-02 7.45801715e-01 6.99834007e-01] [9.39950184e-01 2.54198285e-01 6.99834007e-01] [5.60049816e-01 7.54198285e-01 1.99834007e-01] [4.39950184e-01 2.45801715e-01 1.99834007e-01] [4.39950184e-01 7.54198285e-01 8.00165993e-01] [5.60049816e-01 2.45801715e-01 8.00165993e-01] [6.00498155e-02 2.54198285e-01 6.99834007e-01] [9.39950184e-01 7.45801715e-01 6.99834007e-01] [9.39950184e-01 2.54198285e-01 3.00165993e-01] [6.00498155e-02 7.45801715e-01 3.00165993e-01] [3.03670279e-01 1.78042211e-01 5.92663622e-01] [6.96329721e-01 8.21957789e-01 5.92663622e-01] [6.96329721e-01 1.78042211e-01 4.07336378e-01] [3.03670279e-01 8.21957789e-01 4.07336378e-01] [8.03670279e-01 6.78042211e-01 9.26636222e-02] [1.96329721e-01 3.21957789e-01 9.26636222e-02] [1.96329721e-01 6.78042211e-01 9.07336378e-01] [8.03670279e-01 3.21957789e-01 9.07336378e-01] [6.96329721e-01 8.21957789e-01 4.07336378e-01] [3.03670279e-01 1.78042211e-01 4.07336378e-01] [3.03670279e-01 8.21957789e-01 5.92663622e-01] [6.96329721e-01 1.78042211e-01 5.92663622e-01] [1.96329721e-01 3.21957789e-01 9.07336378e-01] [8.03670279e-01 6.78042211e-01 9.07336378e-01] [8.03670279e-01 3.21957789e-01 9.26636222e-02] [1.96329721e-01 6.78042211e-01 9.26636222e-02] [4.07913471e-01 1.59021160e-01 6.62211855e-01] [5.92086529e-01 8.40978840e-01 6.62211855e-01] [5.92086529e-01 1.59021160e-01 3.37788145e-01] [4.07913471e-01 8.40978840e-01 3.37788145e-01] [9.07913471e-01 6.59021160e-01 1.62211855e-01] [9.20865287e-02 3.40978840e-01 1.62211855e-01] [9.20865287e-02 6.59021160e-01 8.37788145e-01] [9.07913471e-01 3.40978840e-01 8.37788145e-01] [5.92086529e-01 8.40978840e-01 3.37788145e-01] [4.07913471e-01 1.59021160e-01 3.37788145e-01] [4.07913471e-01 8.40978840e-01 6.62211855e-01] [5.92086529e-01 1.59021160e-01 6.62211855e-01] [9.20865287e-02 3.40978840e-01 8.37788145e-01] [9.07913471e-01 6.59021160e-01 8.37788145e-01] [9.07913471e-01 3.40978840e-01 1.62211855e-01] [9.20865287e-02 6.59021160e-01 1.62211855e-01]] cellpar = Cell([[12.806485228825716, 0.0, 0.0], [0.0, 9.19777792963946, -1.8041460040002222e-32], [0.0, 2.0849022190933784e-31, 8.522043647379816]]) forces = [[ 0.00000000e+00 -5.29943667e-09 3.39659967e-11] [ 0.00000000e+00 5.29943667e-09 3.39659967e-11] [ 0.00000000e+00 -5.29943667e-09 -3.39659967e-11] [ 0.00000000e+00 5.29943667e-09 -3.39659967e-11] [ 0.00000000e+00 -5.29943667e-09 3.39659967e-11] [ 0.00000000e+00 5.29943667e-09 3.39659967e-11] [ 0.00000000e+00 -5.29943667e-09 -3.39659967e-11] [ 0.00000000e+00 5.29943667e-09 -3.39659967e-11] [-4.17513403e-09 7.92220387e-10 -1.55394189e-42] [ 4.17513403e-09 -7.92220387e-10 1.55394189e-42] [ 4.17513403e-09 7.92220387e-10 -4.20169192e-31] [-4.17513403e-09 -7.92220387e-10 -8.40338383e-31] [-4.17513403e-09 7.92220387e-10 -1.55394189e-42] [ 4.17513403e-09 -7.92220387e-10 1.55394189e-42] [ 4.17513403e-09 7.92220387e-10 -1.55394189e-42] [-4.17513403e-09 -7.92220387e-10 1.55394189e-42] [ 2.03030671e-09 -1.77671903e-40 -7.26234401e-09] [-2.03030671e-09 -1.77671903e-40 -7.26234401e-09] [-2.03030671e-09 1.77671903e-40 7.26234401e-09] [ 2.03030671e-09 1.77671903e-40 7.26234401e-09] [ 2.03030671e-09 -1.77671903e-40 -7.26234401e-09] [-2.03030671e-09 -1.77671903e-40 -7.26234401e-09] [-2.03030671e-09 1.77671903e-40 7.26234401e-09] [ 2.03030671e-09 1.77671903e-40 7.26234401e-09] [ 7.24104063e-09 1.53648621e-09 5.38131677e-09] [-7.24104063e-09 -1.53648621e-09 5.38131677e-09] [-7.24104063e-09 1.53648621e-09 -5.38131677e-09] [ 7.24104063e-09 -1.53648621e-09 -5.38131677e-09] [ 7.24104063e-09 1.53648621e-09 5.38131677e-09] [-7.24104063e-09 -1.53648621e-09 5.38131677e-09] [-7.24104063e-09 1.53648621e-09 -5.38131677e-09] [ 7.24104063e-09 -1.53648621e-09 -5.38131677e-09] [-7.24104063e-09 -1.53648621e-09 -5.38131677e-09] [ 7.24104063e-09 1.53648621e-09 -5.38131677e-09] [ 7.24104063e-09 -1.53648621e-09 5.38131677e-09] [-7.24104063e-09 1.53648621e-09 5.38131677e-09] [-7.24104063e-09 -1.53648621e-09 -5.38131677e-09] [ 7.24104063e-09 1.53648621e-09 -5.38131677e-09] [ 7.24104063e-09 -1.53648621e-09 5.38131677e-09] [-7.24104063e-09 1.53648621e-09 5.38131677e-09] [-1.31468164e-09 -1.41860048e-10 3.75776900e-09] [ 1.31468164e-09 1.41860048e-10 3.75776900e-09] [ 1.31468164e-09 -1.41860048e-10 -3.75776900e-09] [-1.31468164e-09 1.41860048e-10 -3.75776900e-09] [-1.31468164e-09 -1.41860048e-10 3.75776900e-09] [ 1.31468164e-09 1.41860048e-10 3.75776900e-09] [ 1.31468164e-09 -1.41860048e-10 -3.75776900e-09] [-1.31468164e-09 1.41860048e-10 -3.75776900e-09] [ 1.31468164e-09 1.41860048e-10 -3.75776900e-09] [-1.31468164e-09 -1.41860048e-10 -3.75776900e-09] [-1.31468164e-09 1.41860048e-10 3.75776900e-09] [ 1.31468164e-09 -1.41860048e-10 3.75776900e-09] [ 1.31468164e-09 1.41860048e-10 -3.75776900e-09] [-1.31468164e-09 -1.41860048e-10 -3.75776900e-09] [-1.31468164e-09 1.41860048e-10 3.75776900e-09] [ 1.31468164e-09 -1.41860048e-10 3.75776900e-09] [ 6.69341480e-11 -5.62562412e-10 -5.29285609e-09] [-6.69341480e-11 5.62562412e-10 -5.29285609e-09] [-6.69341480e-11 -5.62562412e-10 5.29285609e-09] [ 6.69341480e-11 5.62562412e-10 5.29285609e-09] [ 6.69341480e-11 -5.62562412e-10 -5.29285609e-09] [-6.69341480e-11 5.62562412e-10 -5.29285609e-09] [-6.69341480e-11 -5.62562412e-10 5.29285609e-09] [ 6.69341480e-11 5.62562412e-10 5.29285609e-09] [-6.69341480e-11 5.62562412e-10 5.29285609e-09] [ 6.69341480e-11 -5.62562412e-10 5.29285609e-09] [ 6.69341480e-11 5.62562412e-10 -5.29285609e-09] [-6.69341480e-11 -5.62562412e-10 -5.29285609e-09] [-6.69341480e-11 5.62562412e-10 5.29285609e-09] [ 6.69341480e-11 -5.62562412e-10 5.29285609e-09] [ 6.69341480e-11 5.62562412e-10 -5.29285609e-09] [-6.69341480e-11 -5.62562412e-10 -5.29285609e-09] [-7.53280483e-10 2.53009640e-09 -1.48188480e-09] [ 7.53280483e-10 -2.53009640e-09 -1.48188480e-09] [ 7.53280483e-10 2.53009640e-09 1.48188480e-09] [-7.53280483e-10 -2.53009640e-09 1.48188480e-09] [-7.53280483e-10 2.53009640e-09 -1.48188480e-09] [ 7.53280483e-10 -2.53009640e-09 -1.48188480e-09] [ 7.53280483e-10 2.53009640e-09 1.48188480e-09] [-7.53280483e-10 -2.53009640e-09 1.48188480e-09] [ 7.53280483e-10 -2.53009640e-09 1.48188480e-09] [-7.53280483e-10 2.53009640e-09 1.48188480e-09] [-7.53280483e-10 -2.53009640e-09 -1.48188480e-09] [ 7.53280483e-10 2.53009640e-09 -1.48188480e-09] [ 7.53280483e-10 -2.53009640e-09 1.48188480e-09] [-7.53280483e-10 2.53009640e-09 1.48188480e-09] [-7.53280483e-10 -2.53009640e-09 -1.48188480e-09] [ 7.53280483e-10 2.53009640e-09 -1.48188480e-09] [ 1.95904735e-10 -2.80364547e-09 -6.61797542e-09] [-1.95904735e-10 2.80364547e-09 -6.61797542e-09] [-1.95904735e-10 -2.80364547e-09 6.61797542e-09] [ 1.95904735e-10 2.80364547e-09 6.61797542e-09] [ 1.95904735e-10 -2.80364547e-09 -6.61797542e-09] [-1.95904735e-10 2.80364547e-09 -6.61797542e-09] [-1.95904735e-10 -2.80364547e-09 6.61797542e-09] [ 1.95904735e-10 2.80364547e-09 6.61797542e-09] [-1.95904735e-10 2.80364547e-09 6.61797542e-09] [ 1.95904735e-10 -2.80364547e-09 6.61797542e-09] [ 1.95904735e-10 2.80364547e-09 -6.61797542e-09] [-1.95904735e-10 -2.80364547e-09 -6.61797542e-09] [-1.95904735e-10 2.80364547e-09 6.61797542e-09] [ 1.95904735e-10 -2.80364547e-09 6.61797542e-09] [ 1.95904735e-10 2.80364547e-09 -6.61797542e-09] [-1.95904735e-10 -2.80364547e-09 -6.61797542e-09] [ 8.62523704e-09 -3.89170977e-09 2.76630115e-09] [-8.62523704e-09 3.89170977e-09 2.76630115e-09] [-8.62523704e-09 -3.89170977e-09 -2.76630115e-09] [ 8.62523704e-09 3.89170977e-09 -2.76630115e-09] [ 8.62523704e-09 -3.89170977e-09 2.76630115e-09] [-8.62523704e-09 3.89170977e-09 2.76630115e-09] [-8.62523704e-09 -3.89170977e-09 -2.76630115e-09] [ 8.62523704e-09 3.89170977e-09 -2.76630115e-09] [-8.62523704e-09 3.89170977e-09 -2.76630115e-09] [ 8.62523704e-09 -3.89170977e-09 -2.76630115e-09] [ 8.62523704e-09 3.89170977e-09 2.76630115e-09] [-8.62523704e-09 -3.89170977e-09 2.76630115e-09] [-8.62523704e-09 3.89170977e-09 -2.76630115e-09] [ 8.62523704e-09 -3.89170977e-09 -2.76630115e-09] [ 8.62523704e-09 3.89170977e-09 2.76630115e-09] [-8.62523704e-09 -3.89170977e-09 2.76630115e-09]] stress = [ 4.85413955e-12 -3.21261524e-11 -2.53564574e-10 -4.53943900e-42 0.00000000e+00 0.00000000e+00] energy per atom = -6.913601130777292 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0