element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 03:01:35 -121.180509 6.406248 BFGS: 1 03:01:35 -121.806319 3.646649 BFGS: 2 03:01:36 -122.251280 2.133945 BFGS: 3 03:01:36 -122.514879 1.232603 BFGS: 4 03:01:36 -122.598345 2.045810 BFGS: 5 03:01:37 -122.564804 0.989464 BFGS: 6 03:01:37 -122.577416 0.854478 BFGS: 7 03:01:37 -122.651926 0.912359 BFGS: 8 03:01:38 -122.602488 0.812420 BFGS: 9 03:01:38 -122.612521 0.721182 BFGS: 10 03:01:39 -122.596512 2.445890 BFGS: 11 03:01:39 -122.660299 0.851464 BFGS: 12 03:01:39 -122.614441 0.686517 BFGS: 13 03:01:40 -122.622140 0.668853 BFGS: 14 03:01:40 -122.620815 1.947457 BFGS: 15 03:01:41 -122.666407 0.857598 BFGS: 16 03:01:41 -122.621987 0.660896 BFGS: 17 03:01:41 -122.630468 0.640705 BFGS: 18 03:01:42 -122.639254 1.779007 BFGS: 19 03:01:42 -122.675049 0.861044 BFGS: 20 03:01:42 -122.632151 0.636835 BFGS: 21 03:01:43 -122.641188 0.648392 BFGS: 22 03:01:43 -122.662695 1.570148 BFGS: 23 03:01:44 -122.687599 0.861236 BFGS: 24 03:01:44 -122.646113 0.639370 BFGS: 25 03:01:44 -122.655242 0.647981 BFGS: 26 03:01:45 -122.689174 1.339601 BFGS: 27 03:01:45 -122.704988 0.802172 BFGS: 28 03:01:45 -122.661837 0.626406 BFGS: 29 03:01:46 -122.669235 0.627560 BFGS: 30 03:01:46 -122.703462 1.284255 BFGS: 31 03:01:46 -122.718021 0.675799 BFGS: 32 03:01:47 -122.669080 0.614109 BFGS: 33 03:01:47 -122.674716 0.617081 BFGS: 34 03:01:47 -122.676681 1.894279 BFGS: 35 03:01:48 -122.718709 0.754420 BFGS: 36 03:01:48 -122.669688 0.630415 BFGS: 37 03:01:49 -122.676032 0.622886 BFGS: 38 03:01:49 -122.659350 2.167951 BFGS: 39 03:01:49 -122.718834 0.785651 BFGS: 40 03:01:50 -122.670194 0.636940 BFGS: 41 03:01:50 -122.676849 0.624622 BFGS: 42 03:01:51 -122.640817 2.416429 BFGS: 43 03:01:51 -122.718888 0.812819 BFGS: 44 03:01:51 -122.670598 0.640122 BFGS: 45 03:01:52 -122.677622 0.623571 BFGS: 46 03:01:52 -122.617761 2.675284 BFGS: 47 03:01:53 -122.718786 0.844590 BFGS: 48 03:01:53 -122.670823 0.642482 BFGS: 49 03:01:53 -122.678343 0.621539 BFGS: 50 03:01:54 -122.587686 2.930235 BFGS: 51 03:01:54 -122.720324 0.940711 BFGS: 52 03:01:55 -122.668664 0.652553 BFGS: 53 03:01:55 -122.677535 0.621369 BFGS: 54 03:01:55 -122.578544 2.973516 BFGS: 55 03:01:56 -122.720061 0.849403 BFGS: 56 03:01:56 -122.670605 0.645906 BFGS: 57 03:01:57 -122.679193 0.621354 BFGS: 58 03:01:57 -122.585420 2.910581 BFGS: 59 03:01:57 -122.721503 0.947783 BFGS: 60 03:01:58 -122.668945 0.653100 BFGS: 61 03:01:58 -122.678612 0.620794 BFGS: 62 03:01:59 -122.614380 2.655093 BFGS: 63 03:01:59 -122.722076 0.824502 BFGS: 64 03:01:59 -122.672452 0.637790 BFGS: 65 03:02:00 -122.680855 0.621285 BFGS: 66 03:02:00 -122.625436 2.556273 BFGS: 67 03:02:01 -122.723247 0.933768 BFGS: 68 03:02:01 -122.670958 0.642722 BFGS: 69 03:02:01 -122.680381 0.620733 BFGS: 70 03:02:02 -122.642234 2.383667 BFGS: 71 03:02:02 -122.723287 0.826119 BFGS: 72 03:02:03 -122.673928 0.629510 BFGS: 73 03:02:03 -122.682320 0.620139 BFGS: 74 03:02:03 -122.646182 2.342557 BFGS: 75 03:02:04 -122.724574 0.927845 BFGS: 76 03:02:04 -122.672193 0.634868 BFGS: 77 03:02:05 -122.681660 0.619813 BFGS: 78 03:02:05 -122.657453 2.212683 BFGS: 79 03:02:05 -122.724556 0.818306 BFGS: 80 03:02:06 -122.675134 0.624851 BFGS: 81 03:02:06 -122.683497 0.618654 BFGS: 82 03:02:07 -122.658538 2.200375 BFGS: 83 03:02:07 -122.723903 0.863369 BFGS: 84 03:02:07 -122.675446 0.625497 BFGS: 85 03:02:08 -122.684148 0.617856 BFGS: 86 03:02:08 -122.662805 2.147696 BFGS: 87 03:02:08 -122.724333 0.863562 BFGS: 88 03:02:09 -122.675903 0.625780 BFGS: 89 03:02:09 -122.684625 0.617122 BFGS: 90 03:02:10 -122.666715 2.097415 BFGS: 91 03:02:10 -122.724861 0.858492 BFGS: 92 03:02:10 -122.676338 0.625923 BFGS: 93 03:02:11 -122.685042 0.616411 BFGS: 94 03:02:11 -122.670060 2.052787 BFGS: 95 03:02:12 -122.725376 0.852528 BFGS: 96 03:02:12 -122.676738 0.625965 BFGS: 97 03:02:12 -122.685414 0.615710 BFGS: 98 03:02:13 -122.672926 2.013207 BFGS: 99 03:02:13 -122.725865 0.846231 BFGS: 100 03:02:14 -122.677102 0.625926 BFGS: 101 03:02:14 -122.685746 0.615022 BFGS: 102 03:02:14 -122.675402 1.977907 BFGS: 103 03:02:15 -122.726328 0.839744 BFGS: 104 03:02:15 -122.677434 0.625823 BFGS: 105 03:02:16 -122.686042 0.614349 BFGS: 106 03:02:16 -122.677555 1.946268 BFGS: 107 03:02:16 -122.726763 0.833149 BFGS: 108 03:02:17 -122.677737 0.625670 BFGS: 109 03:02:17 -122.686305 0.613694 BFGS: 110 03:02:17 -122.679436 1.917807 BFGS: 111 03:02:18 -122.727172 0.826515 BFGS: 112 03:02:18 -122.678011 0.625482 BFGS: 113 03:02:18 -122.686537 0.613061 BFGS: 114 03:02:19 -122.681086 1.892138 BFGS: 115 03:02:19 -122.727554 0.819901 BFGS: 116 03:02:19 -122.678259 0.625267 BFGS: 117 03:02:20 -122.686741 0.612451 BFGS: 118 03:02:20 -122.682536 1.868947 BFGS: 119 03:02:21 -122.727910 0.813357 BFGS: 120 03:02:21 -122.678483 0.625035 BFGS: 121 03:02:21 -122.686919 0.611865 BFGS: 122 03:02:22 -122.683814 1.847972 BFGS: 123 03:02:22 -122.728242 0.806927 BFGS: 124 03:02:22 -122.678685 0.624791 BFGS: 125 03:02:23 -122.687075 0.611302 BFGS: 126 03:02:23 -122.684941 1.828991 BFGS: 127 03:02:24 -122.728549 0.800645 BFGS: 128 03:02:24 -122.678867 0.624541 BFGS: 129 03:02:25 -122.687211 0.610764 BFGS: 130 03:02:25 -122.685934 1.811815 BFGS: 131 03:02:25 -122.728835 0.794539 BFGS: 132 03:02:26 -122.679030 0.624288 BFGS: 133 03:02:26 -122.687328 0.610250 BFGS: 134 03:02:27 -122.686809 1.796279 BFGS: 135 03:02:27 -122.729099 0.788631 BFGS: 136 03:02:27 -122.679177 0.624036 BFGS: 137 03:02:28 -122.687428 0.609759 BFGS: 138 03:02:28 -122.687579 1.782236 BFGS: 139 03:02:28 -122.729342 0.782938 BFGS: 140 03:02:29 -122.679307 0.623786 BFGS: 141 03:02:29 -122.687514 0.609291 BFGS: 142 03:02:30 -122.688256 1.769560 BFGS: 143 03:02:30 -122.729567 0.777471 BFGS: 144 03:02:30 -122.679424 0.623541 BFGS: 145 03:02:31 -122.687587 0.608845 BFGS: 146 03:02:31 -122.688849 1.758134 BFGS: 147 03:02:31 -122.729774 0.772239 BFGS: 148 03:02:32 -122.679528 0.623302 BFGS: 149 03:02:32 -122.687648 0.608421 BFGS: 150 03:02:33 -122.689366 1.747858 BFGS: 151 03:02:33 -122.729964 0.767245 BFGS: 152 03:02:33 -122.679620 0.623071 BFGS: 153 03:02:34 -122.687700 0.608018 BFGS: 154 03:02:34 -122.689815 1.738637 BFGS: 155 03:02:34 -122.730139 0.762491 BFGS: 156 03:02:35 -122.679702 0.622847 BFGS: 157 03:02:35 -122.687742 0.607635 BFGS: 158 03:02:36 -122.690204 1.730389 BFGS: 159 03:02:36 -122.730300 0.757977 BFGS: 160 03:02:36 -122.679774 0.622631 BFGS: 161 03:02:37 -122.687777 0.607271 BFGS: 162 03:02:37 -122.690536 1.723036 BFGS: 163 03:02:37 -122.730448 0.753698 BFGS: 164 03:02:38 -122.679838 0.622424 BFGS: 165 03:02:38 -122.687805 0.606925 BFGS: 166 03:02:39 -122.690819 1.716509 BFGS: 167 03:02:39 -122.730583 0.749651 BFGS: 168 03:02:39 -122.679894 0.622225 BFGS: 169 03:02:40 -122.687827 0.606597 BFGS: 170 03:02:40 -122.691055 1.710744 BFGS: 171 03:02:40 -122.730707 0.745830 BFGS: 172 03:02:41 -122.679944 0.622035 BFGS: 173 03:02:41 -122.687844 0.606286 BFGS: 174 03:02:41 -122.691251 1.705684 BFGS: 175 03:02:42 -122.730820 0.742228 BFGS: 176 03:02:42 -122.679987 0.621854 BFGS: 177 03:02:42 -122.687857 0.605991 BFGS: 178 03:02:43 -122.691408 1.701274 BFGS: 179 03:02:43 -122.730924 0.738838 BFGS: 180 03:02:43 -122.680025 0.621682 BFGS: 181 03:02:44 -122.687866 0.605711 BFGS: 182 03:02:44 -122.691531 1.697465 BFGS: 183 03:02:45 -122.731019 0.735652 BFGS: 184 03:02:45 -122.680057 0.621518 BFGS: 185 03:02:45 -122.687871 0.605446 BFGS: 186 03:02:46 -122.691623 1.694211 BFGS: 187 03:02:46 -122.731106 0.732660 BFGS: 188 03:02:46 -122.680086 0.621362 BFGS: 189 03:02:47 -122.687874 0.605194 BFGS: 190 03:02:47 -122.691686 1.691471 BFGS: 191 03:02:47 -122.731186 0.729856 BFGS: 192 03:02:48 -122.680110 0.621214 BFGS: 193 03:02:48 -122.687874 0.604956 BFGS: 194 03:02:49 -122.691723 1.689205 BFGS: 195 03:02:49 -122.731259 0.727229 BFGS: 196 03:02:49 -122.680130 0.621074 BFGS: 197 03:02:50 -122.687872 0.604730 BFGS: 198 03:02:50 -122.691736 1.687379 BFGS: 199 03:02:50 -122.731325 0.724773 BFGS: 200 03:02:51 -122.680148 0.620941 BFGS: 201 03:02:51 -122.687869 0.604515 BFGS: 202 03:02:52 -122.691727 1.685957 BFGS: 203 03:02:52 -122.731386 0.722478 BFGS: 204 03:02:52 -122.680162 0.620815 BFGS: 205 03:02:53 -122.687864 0.604312 BFGS: 206 03:02:53 -122.691698 1.684911 BFGS: 207 03:02:53 -122.731441 0.720335 BFGS: 208 03:02:54 -122.680174 0.620696 BFGS: 209 03:02:54 -122.687857 0.604119 BFGS: 210 03:02:55 -122.691650 1.684211 BFGS: 211 03:02:55 -122.731492 0.718338 BFGS: 212 03:02:55 -122.680184 0.620583 BFGS: 213 03:02:56 -122.687850 0.603936 BFGS: 214 03:02:56 -122.691586 1.683831 BFGS: 215 03:02:56 -122.731538 0.716477 BFGS: 216 03:02:57 -122.680191 0.620477 BFGS: 217 03:02:57 -122.687842 0.603762 BFGS: 218 03:02:57 -122.691506 1.683745 BFGS: 219 03:02:58 -122.731580 0.714745 BFGS: 220 03:02:58 -122.680197 0.620376 BFGS: 221 03:02:58 -122.687833 0.603597 BFGS: 222 03:02:59 -122.691412 1.683933 BFGS: 223 03:02:59 -122.731618 0.713136 BFGS: 224 03:03:00 -122.680200 0.620281 BFGS: 225 03:03:00 -122.687824 0.603441 BFGS: 226 03:03:00 -122.691305 1.684371 BFGS: 227 03:03:01 -122.731653 0.711642 BFGS: 228 03:03:01 -122.680203 0.620192 BFGS: 229 03:03:01 -122.687814 0.603292 BFGS: 230 03:03:02 -122.691186 1.685040 BFGS: 231 03:03:02 -122.731684 0.710256 BFGS: 232 03:03:03 -122.680204 0.620107 BFGS: 233 03:03:03 -122.687803 0.603151 BFGS: 234 03:03:03 -122.691057 1.685923 BFGS: 235 03:03:04 -122.731713 0.708972 BFGS: 236 03:03:04 -122.680204 0.620027 BFGS: 237 03:03:04 -122.687793 0.603017 BFGS: 238 03:03:05 -122.690917 1.687001 BFGS: 239 03:03:05 -122.731739 0.707783 BFGS: 240 03:03:06 -122.680202 0.619952 BFGS: 241 03:03:06 -122.687782 0.602889 BFGS: 242 03:03:06 -122.690769 1.688260 BFGS: 243 03:03:07 -122.731762 0.706685 BFGS: 244 03:03:07 -122.680200 0.619881 BFGS: 245 03:03:08 -122.687772 0.602768 BFGS: 246 03:03:08 -122.690612 1.689683 BFGS: 247 03:03:08 -122.731784 0.705671 BFGS: 248 03:03:09 -122.680197 0.619814 BFGS: 249 03:03:09 -122.687761 0.602653 BFGS: 250 03:03:09 -122.690448 1.691258 BFGS: 251 03:03:10 -122.731803 0.704737 BFGS: 252 03:03:10 -122.680193 0.619751 BFGS: 253 03:03:11 -122.687750 0.602544 BFGS: 254 03:03:11 -122.690277 1.692971 BFGS: 255 03:03:11 -122.731820 0.703877 BFGS: 256 03:03:12 -122.680189 0.619691 BFGS: 257 03:03:12 -122.687739 0.602439 BFGS: 258 03:03:13 -122.690099 1.694810 BFGS: 259 03:03:13 -122.731836 0.703087 BFGS: 260 03:03:13 -122.680183 0.619635 BFGS: 261 03:03:14 -122.687728 0.602340 BFGS: 262 03:03:14 -122.689917 1.696765 BFGS: 263 03:03:15 -122.731850 0.702362 BFGS: 264 03:03:15 -122.680178 0.619582 BFGS: 265 03:03:15 -122.687718 0.602246 BFGS: 266 03:03:16 -122.689729 1.698824 BFGS: 267 03:03:16 -122.731862 0.701698 BFGS: 268 03:03:16 -122.680172 0.619532 BFGS: 269 03:03:17 -122.687707 0.602156 BFGS: 270 03:03:17 -122.689536 1.700979 BFGS: 271 03:03:17 -122.731873 0.701092 BFGS: 272 03:03:18 -122.680165 0.619485 BFGS: 273 03:03:18 -122.687696 0.602071 BFGS: 274 03:03:18 -122.689340 1.703219 BFGS: 275 03:03:19 -122.731883 0.700539 BFGS: 276 03:03:19 -122.680158 0.619441 BFGS: 277 03:03:19 -122.687686 0.601989 BFGS: 278 03:03:20 -122.689140 1.705537 BFGS: 279 03:03:20 -122.731891 0.700037 BFGS: 280 03:03:20 -122.680151 0.619399 BFGS: 281 03:03:21 -122.687676 0.601911 BFGS: 282 03:03:21 -122.688936 1.707924 BFGS: 283 03:03:21 -122.731899 0.699581 BFGS: 284 03:03:22 -122.680143 0.619360 BFGS: 285 03:03:22 -122.687666 0.601837 BFGS: 286 03:03:22 -122.688730 1.710373 BFGS: 287 03:03:23 -122.731906 0.699170 BFGS: 288 03:03:23 -122.680136 0.619323 BFGS: 289 03:03:24 -122.687656 0.601767 BFGS: 290 03:03:24 -122.688522 1.712878 BFGS: 291 03:03:24 -122.731911 0.698799 BFGS: 292 03:03:25 -122.680128 0.619288 BFGS: 293 03:03:25 -122.687646 0.601699 BFGS: 294 03:03:26 -122.688311 1.715431 BFGS: 295 03:03:26 -122.731916 0.698467 BFGS: 296 03:03:26 -122.680119 0.619255 BFGS: 297 03:03:27 -122.687637 0.601635 BFGS: 298 03:03:27 -122.688098 1.718027 BFGS: 299 03:03:27 -122.731920 0.698170 BFGS: 300 03:03:28 -122.680111 0.619224 BFGS: 301 03:03:28 -122.687627 0.601574 BFGS: 302 03:03:29 -122.687884 1.720660 BFGS: 303 03:03:29 -122.731923 0.697907 BFGS: 304 03:03:29 -122.680103 0.619195 BFGS: 305 03:03:30 -122.687618 0.601515 BFGS: 306 03:03:30 -122.687669 1.723325 BFGS: 307 03:03:31 -122.731926 0.697675 BFGS: 308 03:03:31 -122.680094 0.619167 BFGS: 309 03:03:31 -122.687609 0.601459 BFGS: 310 03:03:32 -122.687453 1.726018 BFGS: 311 03:03:32 -122.731928 0.697472 BFGS: 312 03:03:33 -122.680086 0.619141 BFGS: 313 03:03:33 -122.687601 0.601406 BFGS: 314 03:03:33 -122.687236 1.728732 BFGS: 315 03:03:34 -122.731930 0.697296 BFGS: 316 03:03:34 -122.680077 0.619117 BFGS: 317 03:03:35 -122.687592 0.601355 BFGS: 318 03:03:35 -122.687018 1.731466 BFGS: 319 03:03:35 -122.731931 0.697145 BFGS: 320 03:03:36 -122.680068 0.619094 BFGS: 321 03:03:36 -122.687584 0.601306 BFGS: 322 03:03:36 -122.686800 1.734213 BFGS: 323 03:03:37 -122.731931 0.697017 BFGS: 324 03:03:37 -122.680059 0.619072 BFGS: 325 03:03:37 -122.687575 0.601259 BFGS: 326 03:03:38 -122.686582 1.736972 BFGS: 327 03:03:38 -122.731931 0.696911 BFGS: 328 03:03:39 -122.680051 0.619051 BFGS: 329 03:03:39 -122.687567 0.601214 BFGS: 330 03:03:39 -122.686364 1.739737 BFGS: 331 03:03:40 -122.731931 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-122.679398 0.618801 BFGS: 9913 04:01:30 -122.687174 0.600039 BFGS: 9914 04:01:31 -122.668536 1.961807 BFGS: 9915 04:01:31 -122.731546 0.710570 BFGS: 9916 04:01:32 -122.679398 0.618801 BFGS: 9917 04:01:32 -122.687174 0.600039 BFGS: 9918 04:01:32 -122.668536 1.961807 BFGS: 9919 04:01:33 -122.731546 0.710570 BFGS: 9920 04:01:33 -122.679398 0.618801 BFGS: 9921 04:01:34 -122.687174 0.600039 BFGS: 9922 04:01:34 -122.668536 1.961807 BFGS: 9923 04:01:34 -122.731546 0.710570 BFGS: 9924 04:01:35 -122.679398 0.618801 BFGS: 9925 04:01:35 -122.687174 0.600039 BFGS: 9926 04:01:36 -122.668536 1.961807 BFGS: 9927 04:01:36 -122.731546 0.710570 BFGS: 9928 04:01:36 -122.679398 0.618801 BFGS: 9929 04:01:37 -122.687174 0.600039 BFGS: 9930 04:01:37 -122.668536 1.961807 BFGS: 9931 04:01:37 -122.731546 0.710570 BFGS: 9932 04:01:38 -122.679398 0.618801 BFGS: 9933 04:01:38 -122.687174 0.600039 BFGS: 9934 04:01:39 -122.668536 1.961807 BFGS: 9935 04:01:39 -122.731546 0.710570 BFGS: 9936 04:01:39 -122.679398 0.618801 BFGS: 9937 04:01:40 -122.687174 0.600039 BFGS: 9938 04:01:40 -122.668536 1.961807 BFGS: 9939 04:01:41 -122.731546 0.710570 BFGS: 9940 04:01:41 -122.679398 0.618801 BFGS: 9941 04:01:41 -122.687174 0.600039 BFGS: 9942 04:01:42 -122.668536 1.961807 BFGS: 9943 04:01:42 -122.731546 0.710570 BFGS: 9944 04:01:43 -122.679398 0.618801 BFGS: 9945 04:01:43 -122.687174 0.600039 BFGS: 9946 04:01:43 -122.668536 1.961807 BFGS: 9947 04:01:44 -122.731546 0.710570 BFGS: 9948 04:01:44 -122.679398 0.618801 BFGS: 9949 04:01:45 -122.687174 0.600039 BFGS: 9950 04:01:45 -122.668536 1.961807 BFGS: 9951 04:01:45 -122.731546 0.710570 BFGS: 9952 04:01:46 -122.679398 0.618801 BFGS: 9953 04:01:46 -122.687174 0.600039 BFGS: 9954 04:01:47 -122.668536 1.961807 BFGS: 9955 04:01:47 -122.731546 0.710570 BFGS: 9956 04:01:47 -122.679398 0.618801 BFGS: 9957 04:01:48 -122.687174 0.600039 BFGS: 9958 04:01:48 -122.668536 1.961807 BFGS: 9959 04:01:48 -122.731546 0.710570 BFGS: 9960 04:01:49 -122.679398 0.618801 BFGS: 9961 04:01:49 -122.687174 0.600039 BFGS: 9962 04:01:50 -122.668536 1.961807 BFGS: 9963 04:01:50 -122.731546 0.710570 BFGS: 9964 04:01:50 -122.679398 0.618801 BFGS: 9965 04:01:51 -122.687174 0.600039 BFGS: 9966 04:01:51 -122.668536 1.961807 BFGS: 9967 04:01:52 -122.731546 0.710570 BFGS: 9968 04:01:52 -122.679398 0.618801 BFGS: 9969 04:01:52 -122.687174 0.600039 BFGS: 9970 04:01:53 -122.668536 1.961807 BFGS: 9971 04:01:53 -122.731546 0.710570 BFGS: 9972 04:01:54 -122.679398 0.618801 BFGS: 9973 04:01:54 -122.687174 0.600039 BFGS: 9974 04:01:54 -122.668536 1.961807 BFGS: 9975 04:01:55 -122.731546 0.710570 BFGS: 9976 04:01:55 -122.679398 0.618801 BFGS: 9977 04:01:56 -122.687174 0.600039 BFGS: 9978 04:01:56 -122.668536 1.961807 BFGS: 9979 04:01:56 -122.731546 0.710570 BFGS: 9980 04:01:57 -122.679398 0.618801 BFGS: 9981 04:01:57 -122.687174 0.600039 BFGS: 9982 04:01:58 -122.668536 1.961807 BFGS: 9983 04:01:58 -122.731546 0.710570 BFGS: 9984 04:01:58 -122.679398 0.618801 BFGS: 9985 04:01:59 -122.687174 0.600039 BFGS: 9986 04:01:59 -122.668536 1.961807 BFGS: 9987 04:01:59 -122.731546 0.710570 BFGS: 9988 04:02:00 -122.679398 0.618801 BFGS: 9989 04:02:00 -122.687174 0.600039 BFGS: 9990 04:02:01 -122.668536 1.961807 BFGS: 9991 04:02:01 -122.731546 0.710570 BFGS: 9992 04:02:01 -122.679398 0.618801 BFGS: 9993 04:02:02 -122.687174 0.600039 BFGS: 9994 04:02:02 -122.668536 1.961807 BFGS: 9995 04:02:03 -122.731546 0.710570 BFGS: 9996 04:02:03 -122.679398 0.618801 BFGS: 9997 04:02:04 -122.687174 0.600039 BFGS: 9998 04:02:04 -122.668536 1.961807 BFGS: 9999 04:02:05 -122.731546 0.710570 BFGS: 10000 04:02:05 -122.679398 0.618801 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.5488395151449664 eV/Angstrom Maximum stress component: 0.07704294568515702 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'] basis = [[0.25 0.25 0.15700273] [0.75 0.75 0.15700273] [0.75 0.25 0.84299727] [0.25 0.75 0.84299727] [0.75 0.75 0.84299727] [0.25 0.25 0.84299727] [0.25 0.75 0.15700273] [0.75 0.25 0.15700273] [1. 0.8447399 0.68014079] [1. 0.1552601 0.68014079] [1. 0.8447399 0.31985921] [1. 0.1552601 0.31985921] [0.5 0.3447399 0.68014079] [0.5 0.6552601 0.68014079] [0.5 0.3447399 0.31985921] [0.5 0.6552601 0.31985921]] cellpar = Cell([[4.943561971781299, 1.1256639243555887e-35, 0.0], [1.6344373565756051e-34, 5.410490699175958, 0.0], [0.0, 0.0, 4.383349972359007]]) forces = [[ 1.24793049e-28 -3.41449967e-29 5.48839515e-01] [ 1.40392180e-28 8.00273361e-30 5.48839515e-01] [ 3.11982622e-28 5.12174951e-29 -5.48839515e-01] [-2.49586097e-28 -8.53624918e-29 -5.48839515e-01] [ 1.09193918e-28 1.36579987e-28 -5.48839515e-01] [-1.24793049e-28 3.41449967e-29 -5.48839515e-01] [-3.11982622e-28 -8.53624918e-29 5.48839515e-01] [-2.49586097e-28 8.53624918e-29 5.48839515e-01] [ 1.03204528e-35 3.41638752e-01 -5.09073813e-01] [-1.03204528e-35 -3.41638752e-01 -5.09073813e-01] [ 1.03204528e-35 3.41638752e-01 5.09073813e-01] [-1.03204528e-35 -3.41638752e-01 5.09073813e-01] [ 1.03204528e-35 3.41638752e-01 -5.09073813e-01] [-1.03204528e-35 -3.41638752e-01 -5.09073813e-01] [ 1.03204528e-35 3.41638752e-01 5.09073813e-01] [-1.03204528e-35 -3.41638752e-01 5.09073813e-01]] stress = [-7.54332973e-02 -1.37739087e-02 -7.70429457e-02 0.00000000e+00 0.00000000e+00 1.78033495e-36] energy per atom = -7.569786104752282 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 04:02:42 -113.722599 7.505610 BFGS: 1 04:02:43 -114.418621 6.735614 BFGS: 2 04:02:43 -114.734834 6.711967 BFGS: 3 04:02:43 -114.845489 3.058000 BFGS: 4 04:02:43 -115.097432 1.282683 BFGS: 5 04:02:43 -115.141182 1.111029 BFGS: 6 04:02:44 -114.656105 13.767249 BFGS: 7 04:02:44 -115.218878 0.610900 BFGS: 8 04:02:44 -115.254438 0.507231 BFGS: 9 04:02:44 -115.304618 0.770960 BFGS: 10 04:02:44 -115.360745 0.527123 BFGS: 11 04:02:45 -115.452790 1.795889 BFGS: 12 04:02:45 -115.386723 0.426209 BFGS: 13 04:02:45 -115.393888 0.492102 BFGS: 14 04:02:45 -115.439801 1.901903 BFGS: 15 04:02:45 -115.467514 1.539600 BFGS: 16 04:02:46 -115.373827 0.340379 BFGS: 17 04:02:46 -115.389134 0.319763 BFGS: 18 04:02:46 -115.467524 1.484917 BFGS: 19 04:02:46 -115.396111 0.418655 BFGS: 20 04:02:46 -115.398394 0.483255 BFGS: 21 04:02:47 -115.502830 3.674183 BFGS: 22 04:02:47 -115.400339 0.541133 BFGS: 23 04:02:47 -115.402110 0.592271 BFGS: 24 04:02:47 -115.385250 5.396976 BFGS: 25 04:02:47 -115.475307 1.375931 BFGS: 26 04:02:48 -115.398370 0.480650 BFGS: 27 04:02:48 -115.400763 0.538800 BFGS: 28 04:02:48 -115.358943 5.792581 BFGS: 29 04:02:48 -115.405016 0.627568 BFGS: 30 04:02:49 -115.474081 1.489662 BFGS: 31 04:02:49 -115.478985 1.265386 BFGS: 32 04:02:49 -115.396117 0.411919 BFGS: 33 04:02:49 -115.398820 0.461033 BFGS: 34 04:02:49 -115.402911 5.250638 BFGS: 35 04:02:50 -115.401965 0.516580 BFGS: 36 04:02:50 -115.405444 0.584812 BFGS: 37 04:02:50 -115.346705 5.866360 BFGS: 38 04:02:50 -115.478052 1.419285 BFGS: 39 04:02:51 -115.400034 0.483887 BFGS: 40 04:02:51 -115.402664 0.525379 BFGS: 41 04:02:51 -115.361550 5.677525 BFGS: 42 04:02:51 -115.406600 0.590619 BFGS: 43 04:02:52 -115.478019 1.448734 BFGS: 44 04:02:52 -115.408257 0.627570 BFGS: 45 04:02:52 -115.481706 1.240767 BFGS: 46 04:02:52 -115.482616 0.780647 BFGS: 47 04:02:52 -115.408617 0.648612 BFGS: 48 04:02:53 -115.409080 0.648025 BFGS: 49 04:02:53 -115.478164 1.626398 BFGS: 50 04:02:53 -115.483267 1.457350 BFGS: 51 04:02:53 -115.401627 0.659465 BFGS: 52 04:02:54 -115.411574 0.680584 BFGS: 53 04:02:54 -115.481487 1.610105 BFGS: 54 04:02:54 -115.489495 1.351272 BFGS: 55 04:02:54 -115.394329 0.599885 BFGS: 56 04:02:55 -115.409103 0.619784 BFGS: 57 04:02:55 -115.492468 1.398607 BFGS: 58 04:02:55 -115.418649 0.672187 BFGS: 59 04:02:55 -115.422920 0.711537 BFGS: 60 04:02:55 -115.491554 1.483821 BFGS: 61 04:02:56 -115.498971 1.297184 BFGS: 62 04:02:56 -115.412851 0.438124 BFGS: 63 04:02:56 -115.419138 0.496476 BFGS: 64 04:02:56 -115.430192 0.683074 BFGS: 65 04:02:57 -115.476465 4.627503 BFGS: 66 04:02:57 -115.504560 1.262008 BFGS: 67 04:02:57 -115.427983 0.637173 BFGS: 68 04:02:57 -115.430184 0.658112 BFGS: 69 04:02:58 -115.530334 3.991247 BFGS: 70 04:02:58 -115.433622 0.690739 BFGS: 71 04:02:58 -115.505607 1.338090 BFGS: 72 04:02:58 -115.507967 1.198088 BFGS: 73 04:02:59 -115.426205 0.642795 BFGS: 74 04:02:59 -115.430291 0.659597 BFGS: 75 04:02:59 -115.463269 4.714331 BFGS: 76 04:02:59 -115.434853 0.683264 BFGS: 77 04:03:00 -115.507467 1.333196 BFGS: 78 04:03:00 -115.436300 0.700001 BFGS: 79 04:03:00 -115.510927 1.074064 BFGS: 80 04:03:00 -115.437540 0.722068 BFGS: 81 04:03:01 -115.439458 0.769510 BFGS: 82 04:03:01 -115.441029 0.819853 BFGS: 83 04:03:01 -115.442182 0.857111 BFGS: 84 04:03:01 -115.443632 0.879601 BFGS: 85 04:03:02 -115.445599 0.889270 BFGS: 86 04:03:02 -115.448034 0.888553 BFGS: 87 04:03:02 -115.450844 0.879328 BFGS: 88 04:03:02 -115.453944 0.863020 BFGS: 89 04:03:03 -115.457264 0.840763 BFGS: 90 04:03:03 -115.460744 0.813498 BFGS: 91 04:03:03 -115.464336 0.782034 BFGS: 92 04:03:03 -115.468001 0.747087 BFGS: 93 04:03:04 -115.471706 0.709313 BFGS: 94 04:03:04 -115.475424 0.669317 BFGS: 95 04:03:04 -115.479135 0.627669 BFGS: 96 04:03:05 -115.482829 0.584830 BFGS: 97 04:03:05 -115.486556 0.541424 BFGS: 98 04:03:05 -115.490383 0.498002 BFGS: 99 04:03:05 -115.494353 0.455147 BFGS: 100 04:03:06 -115.498490 0.413473 BFGS: 101 04:03:06 -115.502802 0.392885 BFGS: 102 04:03:06 -115.507284 0.374968 BFGS: 103 04:03:07 -115.511923 0.359734 BFGS: 104 04:03:07 -115.516697 0.347343 BFGS: 105 04:03:07 -115.521576 0.337876 BFGS: 106 04:03:07 -115.526523 0.331338 BFGS: 107 04:03:08 -115.531494 0.327671 BFGS: 108 04:03:08 -115.536431 0.326698 BFGS: 109 04:03:08 -115.541310 0.328883 BFGS: 110 04:03:09 -115.546146 0.334839 BFGS: 111 04:03:09 -115.551001 0.334821 BFGS: 112 04:03:09 -115.555751 0.348098 BFGS: 113 04:03:09 -115.560490 0.367071 BFGS: 114 04:03:10 -115.565227 0.391106 BFGS: 115 04:03:10 -115.569979 0.419626 BFGS: 116 04:03:10 -115.574775 0.451953 BFGS: 117 04:03:11 -115.579660 0.487150 BFGS: 118 04:03:11 -115.584705 0.523764 BFGS: 119 04:03:11 -115.590008 0.559322 BFGS: 120 04:03:11 -115.595698 0.589096 BFGS: 121 04:03:12 -115.601432 0.601056 BFGS: 122 04:03:12 -115.605731 0.583771 BFGS: 123 04:03:12 -115.609006 0.593697 BFGS: 124 04:03:13 -115.611399 0.590763 BFGS: 125 04:03:13 -115.612871 0.549287 BFGS: 126 04:03:13 -115.613527 0.499598 BFGS: 127 04:03:13 -115.614583 0.462626 BFGS: 128 04:03:14 -115.614979 0.483790 BFGS: 129 04:03:14 -115.615413 0.515331 BFGS: 130 04:03:14 -115.615862 0.545373 BFGS: 131 04:03:15 -115.616325 0.562438 BFGS: 132 04:03:15 -115.616732 0.554801 BFGS: 133 04:03:15 -115.617110 0.526220 BFGS: 134 04:03:15 -115.617505 0.487925 BFGS: 135 04:03:16 -115.618126 0.437833 BFGS: 136 04:03:16 -115.619351 0.368420 BFGS: 137 04:03:16 -115.621977 0.327916 BFGS: 138 04:03:16 -115.627590 0.312947 BFGS: 139 04:03:17 -115.638686 0.310240 BFGS: 140 04:03:17 -115.647588 0.347001 BFGS: 141 04:03:17 -113.108600 5.574899 BFGS: 142 04:03:18 -113.664081 11.200971 BFGS: 143 04:03:18 -114.308934 13.428201 BFGS: 144 04:03:18 -114.469996 13.427848 BFGS: 145 04:03:18 -114.668976 13.070115 BFGS: 146 04:03:19 -114.879549 12.354436 BFGS: 147 04:03:19 -115.077353 11.359831 BFGS: 148 04:03:19 -115.262556 10.145971 BFGS: 149 04:03:20 -115.366151 7.997260 BFGS: 150 04:03:20 -115.537129 1.665923 BFGS: 151 04:03:20 -115.644688 1.636108 BFGS: 152 04:03:20 -115.732828 3.313522 BFGS: 153 04:03:21 -115.749906 2.945408 BFGS: 154 04:03:21 -115.693225 1.402451 BFGS: 155 04:03:21 -115.716427 1.184558 BFGS: 156 04:03:22 -115.730340 1.107403 BFGS: 157 04:03:22 -115.663435 0.926762 BFGS: 158 04:03:22 -115.668314 0.824126 BFGS: 159 04:03:22 -115.671957 0.733198 BFGS: 160 04:03:23 -115.674640 0.695342 BFGS: 161 04:03:23 -115.751484 1.094923 BFGS: 162 04:03:23 -115.678982 0.670947 BFGS: 163 04:03:24 -115.680774 0.629649 BFGS: 164 04:03:24 -115.682125 0.586328 BFGS: 165 04:03:24 -115.682684 0.585279 BFGS: 166 04:03:24 -115.684718 0.607097 BFGS: 167 04:03:25 -115.686220 0.628363 BFGS: 168 04:03:25 -115.687671 0.630874 BFGS: 169 04:03:25 -115.688808 0.599141 BFGS: 170 04:03:26 -115.689441 0.552332 BFGS: 171 04:03:26 -115.689896 0.506274 BFGS: 172 04:03:26 -115.690365 0.466744 BFGS: 173 04:03:26 -115.690969 0.437476 BFGS: 174 04:03:27 -115.691551 0.438673 BFGS: 175 04:03:27 -115.691914 0.468770 BFGS: 176 04:03:27 -115.692101 0.499804 BFGS: 177 04:03:28 -115.692317 0.532778 BFGS: 178 04:03:28 -115.692875 0.601676 BFGS: 179 04:03:28 -115.694585 0.787730 BFGS: 180 04:03:29 -115.742018 1.620845 BFGS: 181 04:03:29 -115.760361 1.418227 BFGS: 182 04:03:29 -115.770529 1.006405 BFGS: 183 04:03:29 -115.695216 0.724946 BFGS: 184 04:03:30 -115.696227 0.720410 BFGS: 185 04:03:30 -115.771040 1.318860 BFGS: 186 04:03:30 -115.698411 0.686525 BFGS: 187 04:03:31 -115.699268 0.687356 BFGS: 188 04:03:31 -115.764964 1.599436 BFGS: 189 04:03:31 -115.772708 1.326094 BFGS: 190 04:03:31 -115.687810 0.614806 BFGS: 191 04:03:32 -115.694092 0.590474 BFGS: 192 04:03:32 -115.764529 1.620799 BFGS: 193 04:03:32 -115.697317 0.601339 BFGS: 194 04:03:33 -115.699072 0.620974 BFGS: 195 04:03:33 -115.800029 4.016452 BFGS: 196 04:03:33 -115.766761 1.580234 BFGS: 197 04:03:34 -115.694284 0.684758 BFGS: 198 04:03:34 -115.698372 0.650404 BFGS: 199 04:03:34 -115.762310 1.699629 BFGS: 200 04:03:34 -115.700306 0.650568 BFGS: 201 04:03:35 -115.772105 1.379702 BFGS: 202 04:03:35 -115.773845 1.221700 BFGS: 203 04:03:35 -115.694175 0.627604 BFGS: 204 04:03:36 -115.696960 0.625888 BFGS: 205 04:03:36 -115.765403 1.606198 BFGS: 206 04:03:36 -115.699041 0.631882 BFGS: 207 04:03:37 -115.700320 0.642153 BFGS: 208 04:03:37 -115.743551 1.999394 BFGS: 209 04:03:37 -115.768777 1.510709 BFGS: 210 04:03:37 -115.692832 0.571442 BFGS: 211 04:03:38 -115.695948 0.595806 BFGS: 212 04:03:38 -115.762998 1.649789 BFGS: 213 04:03:38 -115.698390 0.619511 BFGS: 214 04:03:39 -115.700099 0.639919 BFGS: 215 04:03:39 -115.743600 1.980101 BFGS: 216 04:03:39 -115.768997 1.500610 BFGS: 217 04:03:40 -115.692723 0.550274 BFGS: 218 04:03:40 -115.695624 0.582852 BFGS: 219 04:03:40 -115.762425 1.655701 BFGS: 220 04:03:40 -115.698142 0.614198 BFGS: 221 04:03:41 -115.699975 0.638920 BFGS: 222 04:03:41 -115.748510 1.893734 BFGS: 223 04:03:41 -115.770661 1.437324 BFGS: 224 04:03:42 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-115.694161 0.492084 BFGS: 7959 04:39:16 -115.758749 1.632263 BFGS: 7960 04:39:16 -115.697424 0.563533 BFGS: 7961 04:39:17 -115.699691 0.643562 BFGS: 7962 04:39:17 -115.741705 1.811121 BFGS: 7963 04:39:17 -115.768273 1.469706 BFGS: 7964 04:39:17 -115.690209 0.442696 BFGS: 7965 04:39:18 -115.694232 0.493045 BFGS: 7966 04:39:18 -115.758488 1.635563 BFGS: 7967 04:39:18 -115.697488 0.565692 BFGS: 7968 04:39:19 -115.773726 0.883998 BFGS: 7969 04:39:19 -115.698478 0.600069 BFGS: 7970 04:39:19 -115.699032 0.619790 BFGS: 7971 04:39:20 -115.743688 1.792976 BFGS: 7972 04:39:20 -115.769660 1.431561 BFGS: 7973 04:39:20 -115.689465 0.434592 BFGS: 7974 04:39:20 -115.693692 0.485400 BFGS: 7975 04:39:21 -115.759732 1.618921 BFGS: 7976 04:39:21 -115.697044 0.550638 BFGS: 7977 04:39:21 -115.699353 0.631371 BFGS: 7978 04:39:22 -115.742544 1.803198 BFGS: 7979 04:39:22 -115.768973 1.451395 BFGS: 7980 04:39:22 -115.689778 0.437838 BFGS: 7981 04:39:23 -115.693923 0.488573 BFGS: 7982 04:39:23 -115.759063 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-115.811624 3.321102 BFGS: 8616 04:42:37 -115.770397 1.406730 BFGS: 8617 04:42:37 -115.695145 0.505821 BFGS: 8618 04:42:37 -115.697173 0.556109 BFGS: 8619 04:42:37 -115.750504 1.726634 BFGS: 8620 04:42:38 -115.773336 1.192380 BFGS: 8621 04:42:38 -115.687786 0.422965 BFGS: 8622 04:42:38 -115.692752 0.472507 BFGS: 8623 04:42:39 -115.762876 1.572801 BFGS: 8624 04:42:39 -115.696208 0.524134 BFGS: 8625 04:42:39 -115.698533 0.602899 BFGS: 8626 04:42:40 -115.746098 1.770218 BFGS: 8627 04:42:40 -115.770821 1.390771 BFGS: 8628 04:42:40 -115.689164 0.431365 BFGS: 8629 04:42:40 -115.693446 0.481584 BFGS: 8630 04:42:41 -115.761050 1.600088 BFGS: 8631 04:42:41 -115.696788 0.543096 BFGS: 8632 04:42:41 -115.699072 0.622014 BFGS: 8633 04:42:42 -115.744231 1.787543 BFGS: 8634 04:42:42 -115.769705 1.429639 BFGS: 8635 04:42:42 -115.689697 0.436766 BFGS: 8636 04:42:42 -115.693825 0.486689 BFGS: 8637 04:42:43 -115.759988 1.614857 BFGS: 8638 04:42:43 -115.697110 0.553790 BFGS: 8639 04:42:43 -115.699375 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-115.695259 0.506042 BFGS: 9784 04:48:07 -115.697226 0.559045 BFGS: 9785 04:48:08 -115.750206 1.727428 BFGS: 9786 04:48:08 -115.773327 1.197342 BFGS: 9787 04:48:08 -115.687808 0.419174 BFGS: 9788 04:48:09 -115.692741 0.470888 BFGS: 9789 04:48:09 -115.762857 1.571246 BFGS: 9790 04:48:09 -115.696188 0.524506 BFGS: 9791 04:48:10 -115.698510 0.603425 BFGS: 9792 04:48:10 -115.746020 1.768566 BFGS: 9793 04:48:10 -115.770937 1.384967 BFGS: 9794 04:48:10 -115.689112 0.429451 BFGS: 9795 04:48:11 -115.693399 0.479470 BFGS: 9796 04:48:11 -115.761121 1.597147 BFGS: 9797 04:48:11 -115.696736 0.542506 BFGS: 9798 04:48:12 -115.699020 0.621557 BFGS: 9799 04:48:12 -115.744251 1.784937 BFGS: 9800 04:48:12 -115.769881 1.422790 BFGS: 9801 04:48:13 -115.689617 0.434542 BFGS: 9802 04:48:13 -115.693755 0.484255 BFGS: 9803 04:48:13 -115.760123 1.611068 BFGS: 9804 04:48:13 -115.697039 0.552569 BFGS: 9805 04:48:14 -115.699303 0.631792 BFGS: 9806 04:48:14 -115.743214 1.794237 BFGS: 9807 04:48:14 -115.769268 1.441163 BFGS: 9808 04:48:15 -115.689889 0.437329 BFGS: 9809 04:48:15 -115.693956 0.486987 BFGS: 9810 04:48:15 -115.759521 1.619136 BFGS: 9811 04:48:16 -115.697212 0.558377 BFGS: 9812 04:48:16 -115.699468 0.637783 BFGS: 9813 04:48:16 -115.742574 1.799845 BFGS: 9814 04:48:16 -115.768902 1.451225 BFGS: 9815 04:48:17 -115.690038 0.438852 BFGS: 9816 04:48:17 -115.694069 0.488528 BFGS: 9817 04:48:17 -115.759150 1.623983 BFGS: 9818 04:48:18 -115.697311 0.561731 BFGS: 9819 04:48:18 -115.699564 0.641317 BFGS: 9820 04:48:18 -115.742165 1.803345 BFGS: 9821 04:48:19 -115.768683 1.456991 BFGS: 9822 04:48:19 -115.690116 0.439639 BFGS: 9823 04:48:19 -115.694131 0.489359 BFGS: 9824 04:48:19 -115.758917 1.626959 BFGS: 9825 04:48:20 -115.697368 0.563624 BFGS: 9826 04:48:20 -115.699620 0.643388 BFGS: 9827 04:48:20 -115.741895 1.805597 BFGS: 9828 04:48:21 -115.768551 1.460347 BFGS: 9829 04:48:21 -115.690153 0.439989 BFGS: 9830 04:48:21 -115.694162 0.489765 BFGS: 9831 04:48:21 -115.758768 1.628818 BFGS: 9832 04:48:22 -115.697398 0.564638 BFGS: 9833 04:48:22 -115.699652 0.644573 BFGS: 9834 04:48:22 -115.811756 3.211233 BFGS: 9835 04:48:23 -115.770504 1.401622 BFGS: 9836 04:48:23 -115.694839 0.499705 BFGS: 9837 04:48:23 -115.696959 0.550091 BFGS: 9838 04:48:24 -115.751012 1.718965 BFGS: 9839 04:48:24 -115.773739 0.984312 BFGS: 9840 04:48:24 -115.691643 0.457226 BFGS: 9841 04:48:24 -115.695164 0.504530 BFGS: 9842 04:48:25 -115.756342 1.659443 BFGS: 9843 04:48:25 -115.698234 0.593806 BFGS: 9844 04:48:25 -115.772614 1.288833 BFGS: 9845 04:48:26 -115.698966 0.619813 BFGS: 9846 04:48:26 -115.699450 0.637327 BFGS: 9847 04:48:26 -115.742717 1.798846 BFGS: 9848 04:48:26 -115.768952 1.449867 BFGS: 9849 04:48:27 -115.690042 0.438927 BFGS: 9850 04:48:27 -115.694067 0.488522 BFGS: 9851 04:48:27 -115.759227 1.623070 BFGS: 9852 04:48:28 -115.697304 0.561680 BFGS: 9853 04:48:28 -115.699553 0.641095 BFGS: 9854 04:48:28 -115.742284 1.802579 BFGS: 9855 04:48:29 -115.768717 1.456086 BFGS: 9856 04:48:29 -115.690128 0.439783 BFGS: 9857 04:48:29 -115.694134 0.489421 BFGS: 9858 04:48:29 -115.758979 1.626262 BFGS: 9859 04:48:30 -115.697365 0.563713 BFGS: 9860 04:48:30 -115.699614 0.643306 BFGS: 9861 04:48:30 -115.741998 1.804981 BFGS: 9862 04:48:31 -115.768576 1.459715 BFGS: 9863 04:48:31 -115.690169 0.440170 BFGS: 9864 04:48:31 -115.694169 0.489865 BFGS: 9865 04:48:32 -115.758820 1.628261 BFGS: 9866 04:48:32 -115.697398 0.564809 BFGS: 9867 04:48:32 -115.699648 0.644576 BFGS: 9868 04:48:32 -115.741802 1.806575 BFGS: 9869 04:48:33 -115.768491 1.461834 BFGS: 9870 04:48:33 -115.690184 0.440277 BFGS: 9871 04:48:33 -115.694183 0.490033 BFGS: 9872 04:48:34 -115.758716 1.629535 BFGS: 9873 04:48:34 -115.697415 0.565336 BFGS: 9874 04:48:34 -115.699667 0.645273 BFGS: 9875 04:48:34 -115.811670 3.319636 BFGS: 9876 04:48:35 -115.770573 1.399069 BFGS: 9877 04:48:35 -115.695131 0.504031 BFGS: 9878 04:48:35 -115.697143 0.556437 BFGS: 9879 04:48:36 -115.750481 1.724633 BFGS: 9880 04:48:36 -115.773470 1.162985 BFGS: 9881 04:48:36 -115.688108 0.419720 BFGS: 9882 04:48:37 -115.692955 0.473559 BFGS: 9883 04:48:37 -115.762337 1.579227 BFGS: 9884 04:48:37 -115.696361 0.530348 BFGS: 9885 04:48:37 -115.698668 0.609217 BFGS: 9886 04:48:38 -115.745510 1.773425 BFGS: 9887 04:48:38 -115.770626 1.397089 BFGS: 9888 04:48:38 -115.689280 0.431038 BFGS: 9889 04:48:39 -115.693511 0.480877 BFGS: 9890 04:48:39 -115.760845 1.601040 BFGS: 9891 04:48:39 -115.696827 0.545701 BFGS: 9892 04:48:39 -115.699102 0.624720 BFGS: 9893 04:48:40 -115.743983 1.787452 BFGS: 9894 04:48:40 -115.769714 1.427940 BFGS: 9895 04:48:40 -115.689707 0.435366 BFGS: 9896 04:48:41 -115.693817 0.485000 BFGS: 9897 04:48:41 -115.759973 1.613080 BFGS: 9898 04:48:41 -115.697088 0.554393 BFGS: 9899 04:48:42 -115.699348 0.633590 BFGS: 9900 04:48:42 -115.743071 1.795584 BFGS: 9901 04:48:42 -115.769179 1.443596 BFGS: 9902 04:48:42 -115.689939 0.437744 BFGS: 9903 04:48:43 -115.693989 0.487350 BFGS: 9904 04:48:43 -115.759443 1.620141 BFGS: 9905 04:48:43 -115.697238 0.559417 BFGS: 9906 04:48:44 -115.699490 0.638799 BFGS: 9907 04:48:44 -115.742502 1.800539 BFGS: 9908 04:48:44 -115.768859 1.452307 BFGS: 9909 04:48:45 -115.690065 0.439027 BFGS: 9910 04:48:45 -115.694086 0.488662 BFGS: 9911 04:48:45 -115.759115 1.624413 BFGS: 9912 04:48:45 -115.697324 0.562304 BFGS: 9913 04:48:46 -115.699574 0.641868 BFGS: 9914 04:48:46 -115.742135 1.803658 BFGS: 9915 04:48:46 -115.768667 1.457330 BFGS: 9916 04:48:47 -115.690130 0.439670 BFGS: 9917 04:48:47 -115.694138 0.489355 BFGS: 9918 04:48:47 -115.758907 1.627049 BFGS: 9919 04:48:47 -115.697372 0.563913 BFGS: 9920 04:48:48 -115.699622 0.643656 BFGS: 9921 04:48:48 -115.741890 1.805679 BFGS: 9922 04:48:48 -115.768551 1.460256 BFGS: 9923 04:48:49 -115.690159 0.439930 BFGS: 9924 04:48:49 -115.694164 0.489674 BFGS: 9925 04:48:49 -115.758773 1.628703 BFGS: 9926 04:48:49 -115.697397 0.564752 BFGS: 9927 04:48:50 -115.699649 0.644666 BFGS: 9928 04:48:50 -115.811771 3.163590 BFGS: 9929 04:48:50 -115.770469 1.402821 BFGS: 9930 04:48:51 -115.694701 0.497571 BFGS: 9931 04:48:51 -115.696872 0.547306 BFGS: 9932 04:48:51 -115.751266 1.716265 BFGS: 9933 04:48:51 -115.699728 0.647614 BFGS: 9934 04:48:52 -115.769530 1.433480 BFGS: 9935 04:48:52 -115.772722 1.279169 BFGS: 9936 04:48:52 -115.691143 0.451203 BFGS: 9937 04:48:53 -115.694521 0.494956 BFGS: 9938 04:48:53 -115.758146 1.637121 BFGS: 9939 04:48:53 -115.697680 0.574739 BFGS: 9940 04:48:53 -115.773602 1.114177 BFGS: 9941 04:48:54 -115.698509 0.603692 BFGS: 9942 04:48:54 -115.699025 0.622093 BFGS: 9943 04:48:54 -115.744153 1.785717 BFGS: 9944 04:48:55 -115.769870 1.422957 BFGS: 9945 04:48:55 -115.689605 0.434164 BFGS: 9946 04:48:55 -115.693744 0.483913 BFGS: 9947 04:48:56 -115.760096 1.611259 BFGS: 9948 04:48:56 -115.697030 0.552554 BFGS: 9949 04:48:56 -115.699297 0.631921 BFGS: 9950 04:48:57 -115.743159 1.794633 BFGS: 9951 04:48:57 -115.769281 1.440617 BFGS: 9952 04:48:57 -115.689867 0.436848 BFGS: 9953 04:48:58 -115.693937 0.486540 BFGS: 9954 04:48:58 -115.759519 1.619003 BFGS: 9955 04:48:58 -115.697196 0.558134 BFGS: 9956 04:48:59 -115.699455 0.637669 BFGS: 9957 04:48:59 -115.742545 1.800004 BFGS: 9958 04:48:59 -115.768930 1.450314 BFGS: 9959 04:48:59 -115.690010 0.438316 BFGS: 9960 04:49:00 -115.694047 0.488023 BFGS: 9961 04:49:00 -115.759163 1.623652 BFGS: 9962 04:49:00 -115.697292 0.561352 BFGS: 9963 04:49:01 -115.699548 0.641055 BFGS: 9964 04:49:01 -115.742154 1.803351 BFGS: 9965 04:49:01 -115.768719 1.455877 BFGS: 9966 04:49:01 -115.690086 0.439077 BFGS: 9967 04:49:02 -115.694106 0.488824 BFGS: 9968 04:49:02 -115.758940 1.626504 BFGS: 9969 04:49:02 -115.697346 0.563167 BFGS: 9970 04:49:02 -115.699602 0.643034 BFGS: 9971 04:49:03 -115.741896 1.805497 BFGS: 9972 04:49:03 -115.768593 1.459116 BFGS: 9973 04:49:03 -115.690123 0.439418 BFGS: 9974 04:49:03 -115.694137 0.489215 BFGS: 9975 04:49:04 -115.758797 1.628283 BFGS: 9976 04:49:04 -115.697376 0.564138 BFGS: 9977 04:49:04 -115.699632 0.644164 BFGS: 9978 04:49:04 -115.811764 3.221954 BFGS: 9979 04:49:05 -115.770560 1.399423 BFGS: 9980 04:49:05 -115.694858 0.499808 BFGS: 9981 04:49:05 -115.696965 0.550544 BFGS: 9982 04:49:06 -115.750945 1.719541 BFGS: 9983 04:49:06 -115.773737 0.994444 BFGS: 9984 04:49:06 -115.691464 0.454872 BFGS: 9985 04:49:06 -115.695047 0.502600 BFGS: 9986 04:49:07 -115.756635 1.655768 BFGS: 9987 04:49:07 -115.698132 0.590513 BFGS: 9988 04:49:07 -115.772809 1.270574 BFGS: 9989 04:49:07 -115.698876 0.616832 BFGS: 9990 04:49:08 -115.699364 0.634459 BFGS: 9991 04:49:08 -115.742973 1.796466 BFGS: 9992 04:49:08 -115.769145 1.444440 BFGS: 9993 04:49:09 -115.689947 0.437679 BFGS: 9994 04:49:09 -115.693993 0.487298 BFGS: 9995 04:49:09 -115.759405 1.620561 BFGS: 9996 04:49:09 -115.697240 0.559736 BFGS: 9997 04:49:10 -115.699494 0.639187 BFGS: 9998 04:49:10 -115.742453 1.800995 BFGS: 9999 04:49:10 -115.768853 1.452367 BFGS: 10000 04:49:10 -115.690062 0.438840 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.49748079085105945 eV/Angstrom Maximum stress component: 0.039932667492893203 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'] basis = [[2.50000000e-01 2.50000000e-01 1.29513047e-01] [7.50000000e-01 7.50000000e-01 1.29513047e-01] [7.50000000e-01 2.50000000e-01 8.70486953e-01] [2.50000000e-01 7.50000000e-01 8.70486953e-01] [7.50000000e-01 7.50000000e-01 8.70486953e-01] [2.50000000e-01 2.50000000e-01 8.70486953e-01] [2.50000000e-01 7.50000000e-01 1.29513047e-01] [7.50000000e-01 2.50000000e-01 1.29513047e-01] [9.03851199e-17 1.35820578e-01 7.59822435e-01] [9.03851199e-17 8.64179422e-01 7.59822435e-01] [9.03851199e-17 1.35820578e-01 2.40177565e-01] [9.03851199e-17 8.64179422e-01 2.40177565e-01] [5.00000000e-01 6.35820578e-01 7.59822435e-01] [5.00000000e-01 3.64179422e-01 7.59822435e-01] [5.00000000e-01 6.35820578e-01 2.40177565e-01] [5.00000000e-01 3.64179422e-01 2.40177565e-01]] cellpar = Cell([[4.882466564306677, -9.595816678564696e-36, 0.0], [2.36886687474778e-35, 5.337144294099368, 0.0], [0.0, 0.0, 5.494676330849285]]) forces = [[ 0.00000000e+00 0.00000000e+00 4.97480791e-01] [-7.70317399e-30 1.51395293e-65 4.97480791e-01] [ 3.61086281e-30 4.21026448e-30 -4.97480791e-01] [ 3.85158699e-30 -1.05256612e-30 -4.97480791e-01] [-7.70317399e-30 1.51395293e-65 -4.97480791e-01] [ 1.86870647e-65 4.21026448e-30 -4.97480791e-01] [ 3.85158699e-30 5.26283060e-31 4.97480791e-01] [ 3.85158699e-30 -7.56976463e-66 4.97480791e-01] [-6.15261187e-37 -1.38620611e-01 -2.50635986e-01] [ 6.15261187e-37 1.38620611e-01 -2.50635986e-01] [ 3.85158638e-30 -1.38620611e-01 2.50635986e-01] [-5.77737988e-30 1.38620611e-01 2.50635986e-01] [-6.15261187e-37 -1.38620611e-01 -2.50635986e-01] [ 6.15261187e-37 1.38620611e-01 -2.50635986e-01] [-6.15261187e-37 -1.38620611e-01 2.50635986e-01] [-7.70317337e-30 1.38620611e-01 2.50635986e-01]] stress = [-3.83929229e-02 -1.69750125e-02 -3.99326675e-02 0.00000000e+00 0.00000000e+00 8.03764825e-38] energy per atom = -7.132952598785839 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1