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_001 ==== 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 09:45:46 -802.286759 1.736980 BFGS: 1 09:45:46 -804.353592 0.965476 BFGS: 2 09:45:47 -805.836323 0.674493 BFGS: 3 09:45:47 -806.706156 0.714135 BFGS: 4 09:45:47 -807.215045 0.569660 BFGS: 5 09:45:47 -807.446096 0.237903 BFGS: 6 09:45:48 -807.518393 0.192612 BFGS: 7 09:45:48 -807.559462 0.161853 BFGS: 8 09:45:48 -807.590625 0.118135 BFGS: 9 09:45:48 -807.609517 0.142173 BFGS: 10 09:45:48 -807.626896 0.143704 BFGS: 11 09:45:49 -807.648105 0.126843 BFGS: 12 09:45:49 -807.669150 0.098887 BFGS: 13 09:45:50 -807.680891 0.076653 BFGS: 14 09:45:50 -807.684121 0.075455 BFGS: 15 09:45:50 -807.685106 0.075725 BFGS: 16 09:45:50 -807.686244 0.076109 BFGS: 17 09:45:50 -807.687540 0.076179 BFGS: 18 09:45:51 -807.688746 0.075742 BFGS: 19 09:45:51 -807.689807 0.074968 BFGS: 20 09:45:51 -807.690958 0.073929 BFGS: 21 09:45:52 -807.692367 0.072487 BFGS: 22 09:45:52 -807.694077 0.070385 BFGS: 23 09:45:52 -807.696218 0.067129 BFGS: 24 09:45:53 -807.699310 0.061549 BFGS: 25 09:45:53 -807.703535 0.066587 BFGS: 26 09:45:53 -807.708039 0.080209 BFGS: 27 09:45:54 -807.712773 0.088332 BFGS: 28 09:45:54 -807.717601 0.092605 BFGS: 29 09:45:54 -807.722414 0.094218 BFGS: 30 09:45:54 -807.727148 0.093912 BFGS: 31 09:45:55 -807.731767 0.092166 BFGS: 32 09:45:55 -807.736252 0.089297 BFGS: 33 09:45:55 -807.740590 0.085520 BFGS: 34 09:45:56 -807.744772 0.080990 BFGS: 35 09:45:56 -807.748785 0.075818 BFGS: 36 09:45:56 -807.752617 0.070091 BFGS: 37 09:45:57 -807.756252 0.063876 BFGS: 38 09:45:57 -807.759672 0.057231 BFGS: 39 09:45:57 -807.762859 0.056748 BFGS: 40 09:45:58 -807.765793 0.056525 BFGS: 41 09:45:58 -807.768452 0.056134 BFGS: 42 09:45:58 -807.770815 0.055556 BFGS: 43 09:45:58 -807.772861 0.054762 BFGS: 44 09:45:59 -807.774569 0.053691 BFGS: 45 09:45:59 -807.775925 0.052211 BFGS: 46 09:45:59 -807.776889 0.050168 BFGS: 47 09:45:59 -807.777494 0.048818 BFGS: 48 09:46:00 -807.778538 0.046449 BFGS: 49 09:46:00 -807.779025 0.045750 BFGS: 50 09:46:00 -807.779311 0.045995 BFGS: 51 09:46:01 -807.779543 0.046598 BFGS: 52 09:46:01 -807.779858 0.047509 BFGS: 53 09:46:01 -807.780177 0.048252 BFGS: 54 09:46:02 -807.780515 0.048647 BFGS: 55 09:46:02 -807.781018 0.048797 BFGS: 56 09:46:02 -807.781791 0.048808 BFGS: 57 09:46:03 -807.782829 0.048785 BFGS: 58 09:46:03 -807.784105 0.048764 BFGS: 59 09:46:04 -807.785573 0.048748 BFGS: 60 09:46:04 -807.787193 0.048734 BFGS: 61 09:46:04 -807.788930 0.048720 BFGS: 62 09:46:05 -807.790759 0.048702 BFGS: 63 09:46:05 -807.792662 0.048679 BFGS: 64 09:46:05 -807.794624 0.048652 BFGS: 65 09:46:06 -807.796632 0.048619 BFGS: 66 09:46:06 -807.798679 0.048581 BFGS: 67 09:46:07 -807.800757 0.048538 BFGS: 68 09:46:07 -807.802862 0.048491 BFGS: 69 09:46:07 -807.804990 0.048438 BFGS: 70 09:46:08 -807.807137 0.048382 BFGS: 71 09:46:08 -807.809301 0.048321 BFGS: 72 09:46:08 -807.811480 0.048257 BFGS: 73 09:46:08 -807.813672 0.048189 BFGS: 74 09:46:09 -807.815876 0.049044 BFGS: 75 09:46:09 -807.818091 0.050060 BFGS: 76 09:46:09 -807.820314 0.051018 BFGS: 77 09:46:09 -807.822547 0.051922 BFGS: 78 09:46:10 -807.824787 0.052777 BFGS: 79 09:46:10 -807.827035 0.053585 BFGS: 80 09:46:10 -807.829289 0.054349 BFGS: 81 09:46:11 -807.831549 0.055072 BFGS: 82 09:46:11 -807.833815 0.055756 BFGS: 83 09:46:11 -807.836085 0.056403 BFGS: 84 09:46:11 -807.838360 0.057015 BFGS: 85 09:46:12 -807.840640 0.057595 BFGS: 86 09:46:12 -807.842923 0.058143 BFGS: 87 09:46:12 -807.845209 0.058662 BFGS: 88 09:46:12 -807.847498 0.059152 BFGS: 89 09:46:12 -807.849791 0.059615 BFGS: 90 09:46:12 -807.852085 0.060052 BFGS: 91 09:46:13 -807.854382 0.060464 BFGS: 92 09:46:13 -807.856680 0.060853 BFGS: 93 09:46:13 -807.858979 0.061218 BFGS: 94 09:46:13 -807.861280 0.061561 BFGS: 95 09:46:14 -807.863581 0.061884 BFGS: 96 09:46:14 -807.865883 0.062186 BFGS: 97 09:46:14 -807.868186 0.062468 BFGS: 98 09:46:14 -807.870488 0.062731 BFGS: 99 09:46:15 -807.872790 0.062976 BFGS: 100 09:46:15 -807.875091 0.063203 BFGS: 101 09:46:15 -807.877392 0.063413 BFGS: 102 09:46:15 -807.879691 0.063607 BFGS: 103 09:46:16 -807.881990 0.063784 BFGS: 104 09:46:16 -807.884286 0.063946 BFGS: 105 09:46:16 -807.886581 0.064093 BFGS: 106 09:46:16 -807.888874 0.064225 BFGS: 107 09:46:16 -807.891164 0.064343 BFGS: 108 09:46:16 -807.893452 0.064447 BFGS: 109 09:46:17 -807.895737 0.064538 BFGS: 110 09:46:17 -807.898019 0.064616 BFGS: 111 09:46:17 -807.900297 0.064681 BFGS: 112 09:46:17 -807.902573 0.064734 BFGS: 113 09:46:18 -807.904844 0.064774 BFGS: 114 09:46:18 -807.907112 0.064803 BFGS: 115 09:46:18 -807.909375 0.064821 BFGS: 116 09:46:18 -807.911634 0.064827 BFGS: 117 09:46:19 -807.913889 0.064822 BFGS: 118 09:46:19 -807.916138 0.064807 BFGS: 119 09:46:19 -807.918383 0.064782 BFGS: 120 09:46:19 -807.920622 0.064746 BFGS: 121 09:46:19 -807.922856 0.064700 BFGS: 122 09:46:20 -807.925084 0.064645 BFGS: 123 09:46:20 -807.927306 0.064580 BFGS: 124 09:46:20 -807.929523 0.064506 BFGS: 125 09:46:20 -807.931733 0.064422 BFGS: 126 09:46:20 -807.933936 0.064330 BFGS: 127 09:46:21 -807.936133 0.064229 BFGS: 128 09:46:21 -807.938323 0.064119 BFGS: 129 09:46:21 -807.940505 0.064001 BFGS: 130 09:46:21 -807.942681 0.063875 BFGS: 131 09:46:22 -807.944849 0.063740 BFGS: 132 09:46:22 -807.947009 0.063598 BFGS: 133 09:46:22 -807.949162 0.063447 BFGS: 134 09:46:22 -807.951306 0.063289 BFGS: 135 09:46:23 -807.953442 0.063123 BFGS: 136 09:46:23 -807.955570 0.062950 BFGS: 137 09:46:23 -807.957689 0.062769 BFGS: 138 09:46:23 -807.959799 0.062580 BFGS: 139 09:46:24 -807.961901 0.062385 BFGS: 140 09:46:24 -807.963993 0.062182 BFGS: 141 09:46:24 -807.966076 0.061973 BFGS: 142 09:46:24 -807.968149 0.061756 BFGS: 143 09:46:24 -807.970212 0.061532 BFGS: 144 09:46:25 -807.972266 0.061302 BFGS: 145 09:46:25 -807.974309 0.061065 BFGS: 146 09:46:25 -807.976342 0.060821 BFGS: 147 09:46:25 -807.978364 0.060571 BFGS: 148 09:46:25 -807.980376 0.060314 BFGS: 149 09:46:26 -807.982377 0.060050 BFGS: 150 09:46:26 -807.984367 0.059780 BFGS: 151 09:46:26 -807.986346 0.059504 BFGS: 152 09:46:26 -807.988314 0.059221 BFGS: 153 09:46:26 -807.990270 0.058932 BFGS: 154 09:46:27 -807.992214 0.058636 BFGS: 155 09:46:27 -807.994146 0.058335 BFGS: 156 09:46:27 -807.996066 0.058027 BFGS: 157 09:46:27 -807.997974 0.057713 BFGS: 158 09:46:28 -807.999869 0.057392 BFGS: 159 09:46:28 -808.001752 0.057066 BFGS: 160 09:46:28 -808.003621 0.056733 BFGS: 161 09:46:29 -808.005478 0.056395 BFGS: 162 09:46:29 -808.007322 0.056050 BFGS: 163 09:46:30 -808.009152 0.055699 BFGS: 164 09:46:30 -808.010968 0.055342 BFGS: 165 09:46:30 -808.012771 0.054979 BFGS: 166 09:46:31 -808.014560 0.054610 BFGS: 167 09:46:31 -808.016335 0.054235 BFGS: 168 09:46:31 -808.018096 0.053854 BFGS: 169 09:46:32 -808.019842 0.053467 BFGS: 170 09:46:32 -808.021573 0.053074 BFGS: 171 09:46:32 -808.023289 0.052675 BFGS: 172 09:46:32 -808.024991 0.052269 BFGS: 173 09:46:33 -808.026677 0.051858 BFGS: 174 09:46:33 -808.028348 0.051440 BFGS: 175 09:46:33 -808.030003 0.051017 BFGS: 176 09:46:33 -808.031643 0.050587 BFGS: 177 09:46:34 -808.033266 0.050151 BFGS: 178 09:46:34 -808.034873 0.049709 BFGS: 179 09:46:34 -808.036464 0.049261 BFGS: 180 09:46:34 -808.038039 0.048806 BFGS: 181 09:46:35 -808.039596 0.048346 BFGS: 182 09:46:35 -808.041137 0.047879 BFGS: 183 09:46:35 -808.042661 0.047406 BFGS: 184 09:46:35 -808.044167 0.046926 BFGS: 185 09:46:36 -808.045656 0.046440 BFGS: 186 09:46:36 -808.047183 0.043918 BFGS: 187 09:46:36 -808.049259 0.044629 BFGS: 188 09:46:36 -808.051283 0.044143 BFGS: 189 09:46:37 -808.053355 0.043431 BFGS: 190 09:46:37 -808.055405 0.042087 BFGS: 191 09:46:37 -808.057499 0.039795 BFGS: 192 09:46:37 -808.059883 0.047945 BFGS: 193 09:46:38 -808.062589 0.072083 BFGS: 194 09:46:38 -808.088233 0.247635 BFGS: 195 09:46:38 -808.138144 0.384421 BFGS: 196 09:46:38 -808.266792 0.578333 BFGS: 197 09:46:38 -808.538378 0.744902 BFGS: 198 09:46:39 -808.724600 0.757423 BFGS: 199 09:46:39 -808.829959 0.728878 BFGS: 200 09:46:39 -809.242661 0.701557 BFGS: 201 09:46:39 -809.288778 0.679902 BFGS: 202 09:46:40 -809.324461 0.669274 BFGS: 203 09:46:40 -809.357367 0.663839 BFGS: 204 09:46:41 -809.388263 0.661131 BFGS: 205 09:46:41 -809.417782 0.660148 BFGS: 206 09:46:41 -809.446254 0.660307 BFGS: 207 09:46:42 -809.473907 0.661258 BFGS: 208 09:46:42 -809.500897 0.662773 BFGS: 209 09:46:43 -809.527336 0.664698 BFGS: 210 09:46:43 -809.553305 0.666928 BFGS: 211 09:46:44 -809.578867 0.669384 BFGS: 212 09:46:44 -809.604066 0.672010 BFGS: 213 09:46:45 -809.628938 0.674764 BFGS: 214 09:46:45 -809.653509 0.677614 BFGS: 215 09:46:46 -809.677801 0.680536 BFGS: 216 09:46:46 -809.701829 0.683510 BFGS: 217 09:46:47 -809.725604 0.686522 BFGS: 218 09:46:47 -809.749136 0.689561 BFGS: 219 09:46:47 -809.772429 0.692617 BFGS: 220 09:46:48 -809.795486 0.695683 BFGS: 221 09:46:48 -809.818306 0.698751 BFGS: 222 09:46:48 -809.840884 0.701818 BFGS: 223 09:46:49 -809.863215 0.704878 BFGS: 224 09:46:49 -809.885287 0.707927 BFGS: 225 09:46:49 -809.907086 0.710960 BFGS: 226 09:46:49 -809.928592 0.713974 BFGS: 227 09:46:50 -809.949781 0.716962 BFGS: 228 09:46:50 -809.970625 0.719920 BFGS: 229 09:46:50 -809.991088 0.722842 BFGS: 230 09:46:51 -810.011134 0.725722 BFGS: 231 09:46:51 -810.030722 0.728554 BFGS: 232 09:46:52 -810.049822 0.731331 BFGS: 233 09:46:52 -810.068420 0.734050 BFGS: 234 09:46:52 -810.086544 0.736713 BFGS: 235 09:46:52 -810.104287 0.739332 BFGS: 236 09:46:53 -810.121816 0.741931 BFGS: 237 09:46:53 -810.139331 0.744542 BFGS: 238 09:46:53 -810.156996 0.747190 BFGS: 239 09:46:54 -810.174900 0.749891 BFGS: 240 09:46:54 -810.193094 0.752656 BFGS: 241 09:46:54 -810.211618 0.755493 BFGS: 242 09:46:54 -810.230526 0.758415 BFGS: 243 09:46:55 -810.249889 0.761440 BFGS: 244 09:46:55 -810.269807 0.764587 BFGS: 245 09:46:55 -810.290402 0.767879 BFGS: 246 09:46:56 -810.311811 0.771338 BFGS: 247 09:46:57 -810.334151 0.774972 BFGS: 248 09:46:57 -810.357559 0.778785 BFGS: 249 09:46:58 -810.383041 0.783056 BFGS: 250 09:46:58 -810.412875 0.788137 BFGS: 251 09:46:58 -810.440502 0.793083 BFGS: 252 09:46:59 -810.470128 0.797774 BFGS: 253 09:46:59 -810.503488 0.802159 BFGS: 254 09:46:59 -810.534146 0.806590 BFGS: 255 09:47:00 -810.565790 0.810768 BFGS: 256 09:47:00 -810.595904 0.814692 BFGS: 257 09:47:01 -810.625040 0.818403 BFGS: 258 09:47:01 -810.653543 0.821951 BFGS: 259 09:47:02 -810.681658 0.825368 BFGS: 260 09:47:02 -810.709534 0.828671 BFGS: 261 09:47:02 -810.737256 0.831871 BFGS: 262 09:47:03 -810.764872 0.834972 BFGS: 263 09:47:03 -810.792409 0.837979 BFGS: 264 09:47:04 -810.819882 0.840896 BFGS: 265 09:47:04 -810.847300 0.843726 BFGS: 266 09:47:04 -810.874669 0.846470 BFGS: 267 09:47:05 -810.901993 0.849130 BFGS: 268 09:47:05 -810.929275 0.851711 BFGS: 269 09:47:05 -810.956518 0.854212 BFGS: 270 09:47:06 -810.983723 0.856636 BFGS: 271 09:47:06 -811.010892 0.858985 BFGS: 272 09:47:07 -811.038027 0.861261 BFGS: 273 09:47:07 -811.065128 0.863464 BFGS: 274 09:47:08 -811.092198 0.865596 BFGS: 275 09:47:08 -811.119236 0.867660 BFGS: 276 09:47:09 -811.146244 0.869655 BFGS: 277 09:47:09 -811.173222 0.871583 BFGS: 278 09:47:09 -811.200171 0.873445 BFGS: 279 09:47:09 -811.227092 0.875242 BFGS: 280 09:47:10 -811.253984 0.876974 BFGS: 281 09:47:10 -811.280849 0.878644 BFGS: 282 09:47:10 -811.307687 0.880251 BFGS: 283 09:47:10 -811.334497 0.881797 BFGS: 284 09:47:11 -811.361280 0.883281 BFGS: 285 09:47:11 -811.388036 0.884705 BFGS: 286 09:47:11 -811.414766 0.886069 BFGS: 287 09:47:11 -811.441467 0.887373 BFGS: 288 09:47:12 -811.468145 0.888619 BFGS: 289 09:47:12 -811.494791 0.889807 BFGS: 290 09:47:12 -811.521417 0.890936 BFGS: 291 09:47:13 -811.548007 0.892009 BFGS: 292 09:47:13 -811.574582 0.893022 BFGS: 293 09:47:13 -811.601115 0.893983 BFGS: 294 09:47:13 -811.627643 0.894881 BFGS: 295 09:47:13 -811.654113 0.895732 BFGS: 296 09:47:13 -811.680600 0.896512 BFGS: 297 09:47:13 -811.707000 0.897259 BFGS: 298 09:47:13 -811.733457 0.897918 BFGS: 299 09:47:13 -811.759773 0.898567 BFGS: 300 09:47:13 -811.786217 0.899097 BFGS: 301 09:47:14 -811.812426 0.899661 BFGS: 302 09:47:14 -811.838888 0.900045 BFGS: 303 09:47:14 -811.864957 0.900545 BFGS: 304 09:47:14 -811.891468 0.900759 BFGS: 305 09:47:14 -811.917376 0.901215 BFGS: 306 09:47:14 -811.943932 0.901241 BFGS: 307 09:47:14 -811.969720 0.901637 BFGS: 308 09:47:14 -811.996215 0.901499 BFGS: 309 09:47:15 -812.021971 0.901760 BFGS: 310 09:47:15 -812.048275 0.901524 BFGS: 311 09:47:15 -812.074018 0.901601 BFGS: 312 09:47:15 -812.100094 0.901311 BFGS: 313 09:47:15 -812.125790 0.901216 BFGS: 314 09:47:15 -812.151654 0.900874 BFGS: 315 09:47:16 -812.177268 0.900634 BFGS: 316 09:47:16 -812.202948 0.900226 BFGS: 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717 09:49:13 -828.289471 0.670139 BFGS: 718 09:49:13 -828.289479 0.670616 BFGS: 719 09:49:13 -828.289483 0.671078 BFGS: 720 09:49:14 -828.289486 0.671608 BFGS: 721 09:49:14 -828.289487 0.671794 BFGS: 722 09:49:14 -828.289488 0.672006 BFGS: 723 09:49:15 -828.289488 0.671977 BFGS: 724 09:49:15 -828.289489 0.671766 BFGS: 725 09:49:15 -828.289513 0.671146 BFGS: 726 09:49:15 -828.289741 0.666947 BFGS: 727 09:49:16 -828.290147 0.662191 BFGS: 728 09:49:16 -828.291377 0.652772 BFGS: 729 09:49:16 -828.294378 0.637730 BFGS: 730 09:49:17 -828.302126 0.615020 BFGS: 731 09:49:17 -828.314664 0.601142 BFGS: 732 09:49:17 -828.327651 0.590073 BFGS: 733 09:49:18 -828.341223 0.580426 BFGS: 734 09:49:18 -828.355132 0.571678 BFGS: 735 09:49:19 -828.369114 0.563588 BFGS: 736 09:49:19 -828.382925 0.556018 BFGS: 737 09:49:19 -828.396353 0.548903 BFGS: 738 09:49:19 -828.409212 0.542177 BFGS: 739 09:49:20 -828.421350 0.535782 BFGS: 740 09:49:20 -828.432647 0.529681 BFGS: 741 09:49:20 -828.443011 0.523843 BFGS: 742 09:49:20 -828.452372 0.518244 BFGS: 743 09:49:21 -828.460678 0.512862 BFGS: 744 09:49:21 -828.467891 0.507676 BFGS: 745 09:49:21 -828.473982 0.502667 BFGS: 746 09:49:21 -828.478932 0.497810 BFGS: 747 09:49:22 -828.482725 0.493085 BFGS: 748 09:49:22 -828.485353 0.488465 BFGS: 749 09:49:22 -828.486812 0.483927 BFGS: 750 09:49:22 -828.487150 0.480677 BFGS: 751 09:49:22 -828.487174 0.480564 BFGS: 752 09:49:23 -828.487901 0.479030 BFGS: 753 09:49:23 -828.488789 0.478859 BFGS: 754 09:49:23 -828.490520 0.479577 BFGS: 755 09:49:23 -828.492138 0.480125 BFGS: 756 09:49:24 -828.493722 0.484496 BFGS: 757 09:49:24 -828.495170 0.490082 BFGS: 758 09:49:24 -828.496287 0.493644 BFGS: 759 09:49:24 -828.496705 0.493450 BFGS: 760 09:49:25 -828.496748 0.491295 BFGS: 761 09:49:25 -828.496769 0.488561 BFGS: 762 09:49:25 -828.496772 0.488132 BFGS: 763 09:49:25 -828.496776 0.487255 BFGS: 764 09:49:26 -828.496778 0.487092 BFGS: 765 09:49:26 -828.496783 0.486738 BFGS: 766 09:49:26 -828.496790 0.486404 BFGS: 767 09:49:27 -828.496811 0.485754 BFGS: 768 09:49:27 -828.496861 0.484708 BFGS: 769 09:49:27 -828.496989 0.482868 BFGS: 770 09:49:27 -828.497315 0.479795 BFGS: 771 09:49:28 -828.498163 0.474693 BFGS: 772 09:49:28 -828.500365 0.473322 BFGS: 773 09:49:28 -828.506102 0.475858 BFGS: 774 09:49:29 -828.518075 0.478469 BFGS: 775 09:49:29 -828.535287 0.479810 BFGS: 776 09:49:29 -828.557843 0.479788 BFGS: 777 09:49:29 -828.585272 0.478353 BFGS: 778 09:49:30 -828.617068 0.475450 BFGS: 779 09:49:30 -828.652773 0.470878 BFGS: 780 09:49:30 -828.691363 0.462442 BFGS: 781 09:49:30 -828.728779 0.449728 BFGS: 782 09:49:31 -828.765828 0.441867 BFGS: 783 09:49:31 -828.802486 0.429998 BFGS: 784 09:49:31 -828.839089 0.420776 BFGS: 785 09:49:31 -828.875443 0.409726 BFGS: 786 09:49:31 -828.911606 0.399559 BFGS: 787 09:49:32 -828.947428 0.388680 BFGS: 788 09:49:32 -828.982880 0.378042 BFGS: 789 09:49:32 -829.017856 0.367092 BFGS: 790 09:49:32 -829.052305 0.356174 BFGS: 791 09:49:33 -829.086149 0.345092 BFGS: 792 09:49:33 -829.119334 0.333976 BFGS: 793 09:49:33 -829.151798 0.322756 BFGS: 794 09:49:33 -829.183491 0.311482 BFGS: 795 09:49:34 -829.214362 0.300132 BFGS: 796 09:49:34 -829.244369 0.288727 BFGS: 797 09:49:34 -829.273469 0.278187 BFGS: 798 09:49:34 -829.301624 0.267689 BFGS: 799 09:49:35 -829.328799 0.257009 BFGS: 800 09:49:35 -829.354962 0.246172 BFGS: 801 09:49:35 -829.380083 0.235189 BFGS: 802 09:49:36 -829.404134 0.224077 BFGS: 803 09:49:36 -829.427088 0.212846 BFGS: 804 09:49:36 -829.448923 0.201511 BFGS: 805 09:49:36 -829.469616 0.190081 BFGS: 806 09:49:37 -829.489146 0.178566 BFGS: 807 09:49:37 -829.507493 0.166974 BFGS: 808 09:49:37 -829.524640 0.155315 BFGS: 809 09:49:38 -829.540569 0.143596 BFGS: 810 09:49:38 -829.555265 0.131823 BFGS: 811 09:49:38 -829.568714 0.120002 BFGS: 812 09:49:38 -829.580901 0.108140 BFGS: 813 09:49:38 -829.591814 0.096241 BFGS: 814 09:49:39 -829.601442 0.084307 BFGS: 815 09:49:39 -829.609774 0.072340 BFGS: 816 09:49:39 -829.616801 0.060337 BFGS: 817 09:49:39 -829.622515 0.048291 BFGS: 818 09:49:40 -829.626909 0.036182 BFGS: 819 09:49:40 -829.629976 0.023968 BFGS: 820 09:49:40 -829.631710 0.011536 BFGS: 821 09:49:41 -829.632134 0.001302 BFGS: 822 09:49:41 -829.632135 0.000580 BFGS: 823 09:49:41 -829.632136 0.000260 BFGS: 824 09:49:42 -829.632136 0.000262 BFGS: 825 09:49:42 -829.632136 0.000139 BFGS: 826 09:49:43 -829.632136 0.000056 BFGS: 827 09:49:43 -829.632136 0.000011 BFGS: 828 09:49:43 -829.632136 0.000005 BFGS: 829 09:49:44 -829.632136 0.000003 BFGS: 830 09:49:44 -829.632136 0.000001 BFGS: 831 09:49:44 -829.632136 0.000000 BFGS: 832 09:49:45 -829.632136 0.000000 BFGS: 833 09:49:45 -829.632136 0.000000 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