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 23:23:44 -121.180509 6.406248 BFGS: 1 23:23:45 -121.806319 3.646649 BFGS: 2 23:23:46 -122.251280 2.133945 BFGS: 3 23:23:46 -122.514879 1.232603 BFGS: 4 23:23:47 -122.598345 2.045810 BFGS: 5 23:23:47 -122.564804 0.989464 BFGS: 6 23:23:47 -122.577416 0.854478 BFGS: 7 23:23:47 -122.651926 0.912359 BFGS: 8 23:23:48 -122.602488 0.812420 BFGS: 9 23:23:48 -122.612521 0.721182 BFGS: 10 23:23:48 -122.596512 2.445890 BFGS: 11 23:23:49 -122.660299 0.851464 BFGS: 12 23:23:49 -122.614441 0.686517 BFGS: 13 23:23:50 -122.622140 0.668853 BFGS: 14 23:23:50 -122.620815 1.947457 BFGS: 15 23:23:50 -122.666407 0.857598 BFGS: 16 23:23:51 -122.621987 0.660896 BFGS: 17 23:23:51 -122.630468 0.640705 BFGS: 18 23:23:52 -122.639254 1.779007 BFGS: 19 23:23:52 -122.675049 0.861044 BFGS: 20 23:23:52 -122.632151 0.636835 BFGS: 21 23:23:53 -122.641188 0.648392 BFGS: 22 23:23:54 -122.662695 1.570148 BFGS: 23 23:23:54 -122.687599 0.861236 BFGS: 24 23:23:55 -122.646113 0.639370 BFGS: 25 23:23:56 -122.655242 0.647981 BFGS: 26 23:23:56 -122.689174 1.339601 BFGS: 27 23:23:57 -122.704988 0.802172 BFGS: 28 23:23:57 -122.661837 0.626406 BFGS: 29 23:23:58 -122.669235 0.627560 BFGS: 30 23:23:58 -122.703462 1.284255 BFGS: 31 23:23:58 -122.718021 0.675799 BFGS: 32 23:23:59 -122.669080 0.614109 BFGS: 33 23:23:59 -122.674716 0.617081 BFGS: 34 23:24:00 -122.676681 1.894279 BFGS: 35 23:24:00 -122.718709 0.754420 BFGS: 36 23:24:01 -122.669688 0.630415 BFGS: 37 23:24:02 -122.676032 0.622886 BFGS: 38 23:24:02 -122.659350 2.167951 BFGS: 39 23:24:03 -122.718834 0.785651 BFGS: 40 23:24:03 -122.670194 0.636940 BFGS: 41 23:24:03 -122.676849 0.624622 BFGS: 42 23:24:04 -122.640817 2.416429 BFGS: 43 23:24:04 -122.718888 0.812819 BFGS: 44 23:24:05 -122.670598 0.640122 BFGS: 45 23:24:05 -122.677622 0.623571 BFGS: 46 23:24:06 -122.617761 2.675284 BFGS: 47 23:24:06 -122.718786 0.844590 BFGS: 48 23:24:07 -122.670823 0.642482 BFGS: 49 23:24:07 -122.678343 0.621539 BFGS: 50 23:24:08 -122.587686 2.930235 BFGS: 51 23:24:08 -122.720324 0.940711 BFGS: 52 23:24:09 -122.668664 0.652553 BFGS: 53 23:24:09 -122.677535 0.621369 BFGS: 54 23:24:09 -122.578544 2.973516 BFGS: 55 23:24:10 -122.720061 0.849403 BFGS: 56 23:24:11 -122.670605 0.645906 BFGS: 57 23:24:11 -122.679193 0.621354 BFGS: 58 23:24:12 -122.585420 2.910581 BFGS: 59 23:24:12 -122.721503 0.947783 BFGS: 60 23:24:13 -122.668945 0.653100 BFGS: 61 23:24:13 -122.678612 0.620794 BFGS: 62 23:24:13 -122.614380 2.655093 BFGS: 63 23:24:14 -122.722076 0.824502 BFGS: 64 23:24:14 -122.672452 0.637790 BFGS: 65 23:24:15 -122.680855 0.621285 BFGS: 66 23:24:15 -122.625436 2.556273 BFGS: 67 23:24:16 -122.723247 0.933768 BFGS: 68 23:24:16 -122.670958 0.642722 BFGS: 69 23:24:17 -122.680381 0.620733 BFGS: 70 23:24:17 -122.642234 2.383667 BFGS: 71 23:24:18 -122.723287 0.826119 BFGS: 72 23:24:18 -122.673928 0.629510 BFGS: 73 23:24:19 -122.682320 0.620139 BFGS: 74 23:24:20 -122.646182 2.342557 BFGS: 75 23:24:20 -122.724574 0.927845 BFGS: 76 23:24:21 -122.672193 0.634868 BFGS: 77 23:24:21 -122.681660 0.619813 BFGS: 78 23:24:22 -122.657453 2.212683 BFGS: 79 23:24:22 -122.724556 0.818306 BFGS: 80 23:24:23 -122.675134 0.624851 BFGS: 81 23:24:23 -122.683497 0.618654 BFGS: 82 23:24:24 -122.658538 2.200375 BFGS: 83 23:24:24 -122.723903 0.863369 BFGS: 84 23:24:25 -122.675446 0.625497 BFGS: 85 23:24:25 -122.684148 0.617856 BFGS: 86 23:24:26 -122.662805 2.147696 BFGS: 87 23:24:26 -122.724333 0.863562 BFGS: 88 23:24:27 -122.675903 0.625780 BFGS: 89 23:24:27 -122.684625 0.617122 BFGS: 90 23:24:27 -122.666715 2.097415 BFGS: 91 23:24:28 -122.724861 0.858492 BFGS: 92 23:24:29 -122.676338 0.625923 BFGS: 93 23:24:29 -122.685042 0.616411 BFGS: 94 23:24:30 -122.670060 2.052787 BFGS: 95 23:24:30 -122.725376 0.852528 BFGS: 96 23:24:30 -122.676738 0.625965 BFGS: 97 23:24:31 -122.685414 0.615710 BFGS: 98 23:24:31 -122.672926 2.013207 BFGS: 99 23:24:32 -122.725865 0.846231 BFGS: 100 23:24:32 -122.677102 0.625926 BFGS: 101 23:24:33 -122.685746 0.615022 BFGS: 102 23:24:33 -122.675402 1.977907 BFGS: 103 23:24:34 -122.726328 0.839744 BFGS: 104 23:24:34 -122.677434 0.625823 BFGS: 105 23:24:35 -122.686042 0.614349 BFGS: 106 23:24:35 -122.677555 1.946268 BFGS: 107 23:24:36 -122.726763 0.833149 BFGS: 108 23:24:36 -122.677737 0.625670 BFGS: 109 23:24:37 -122.686305 0.613694 BFGS: 110 23:24:37 -122.679436 1.917807 BFGS: 111 23:24:38 -122.727172 0.826515 BFGS: 112 23:24:38 -122.678011 0.625482 BFGS: 113 23:24:39 -122.686537 0.613061 BFGS: 114 23:24:40 -122.681086 1.892138 BFGS: 115 23:24:40 -122.727554 0.819901 BFGS: 116 23:24:41 -122.678259 0.625267 BFGS: 117 23:24:41 -122.686741 0.612451 BFGS: 118 23:24:42 -122.682536 1.868947 BFGS: 119 23:24:42 -122.727910 0.813357 BFGS: 120 23:24:42 -122.678483 0.625035 BFGS: 121 23:24:43 -122.686919 0.611865 BFGS: 122 23:24:43 -122.683814 1.847972 BFGS: 123 23:24:44 -122.728242 0.806927 BFGS: 124 23:24:44 -122.678685 0.624791 BFGS: 125 23:24:45 -122.687075 0.611302 BFGS: 126 23:24:46 -122.684941 1.828991 BFGS: 127 23:24:46 -122.728549 0.800645 BFGS: 128 23:24:46 -122.678867 0.624541 BFGS: 129 23:24:47 -122.687211 0.610764 BFGS: 130 23:24:47 -122.685934 1.811815 BFGS: 131 23:24:48 -122.728835 0.794539 BFGS: 132 23:24:48 -122.679030 0.624288 BFGS: 133 23:24:49 -122.687328 0.610250 BFGS: 134 23:24:49 -122.686809 1.796279 BFGS: 135 23:24:50 -122.729099 0.788631 BFGS: 136 23:24:50 -122.679177 0.624036 BFGS: 137 23:24:51 -122.687428 0.609759 BFGS: 138 23:24:52 -122.687579 1.782236 BFGS: 139 23:24:52 -122.729342 0.782938 BFGS: 140 23:24:53 -122.679307 0.623786 BFGS: 141 23:24:53 -122.687514 0.609291 BFGS: 142 23:24:54 -122.688256 1.769560 BFGS: 143 23:24:54 -122.729567 0.777471 BFGS: 144 23:24:55 -122.679424 0.623541 BFGS: 145 23:24:56 -122.687587 0.608845 BFGS: 146 23:24:56 -122.688849 1.758134 BFGS: 147 23:24:57 -122.729774 0.772239 BFGS: 148 23:24:57 -122.679528 0.623302 BFGS: 149 23:24:58 -122.687648 0.608421 BFGS: 150 23:24:58 -122.689366 1.747858 BFGS: 151 23:24:59 -122.729964 0.767245 BFGS: 152 23:25:00 -122.679620 0.623071 BFGS: 153 23:25:00 -122.687700 0.608018 BFGS: 154 23:25:01 -122.689815 1.738637 BFGS: 155 23:25:01 -122.730139 0.762491 BFGS: 156 23:25:02 -122.679702 0.622847 BFGS: 157 23:25:02 -122.687742 0.607635 BFGS: 158 23:25:03 -122.690204 1.730389 BFGS: 159 23:25:04 -122.730300 0.757977 BFGS: 160 23:25:04 -122.679774 0.622631 BFGS: 161 23:25:05 -122.687777 0.607271 BFGS: 162 23:25:05 -122.690536 1.723036 BFGS: 163 23:25:06 -122.730448 0.753698 BFGS: 164 23:25:07 -122.679838 0.622424 BFGS: 165 23:25:07 -122.687805 0.606925 BFGS: 166 23:25:08 -122.690819 1.716509 BFGS: 167 23:25:08 -122.730583 0.749651 BFGS: 168 23:25:08 -122.679894 0.622225 BFGS: 169 23:25:09 -122.687827 0.606597 BFGS: 170 23:25:09 -122.691055 1.710744 BFGS: 171 23:25:10 -122.730707 0.745830 BFGS: 172 23:25:10 -122.679944 0.622035 BFGS: 173 23:25:10 -122.687844 0.606286 BFGS: 174 23:25:11 -122.691251 1.705684 BFGS: 175 23:25:12 -122.730820 0.742228 BFGS: 176 23:25:12 -122.679987 0.621854 BFGS: 177 23:25:13 -122.687857 0.605991 BFGS: 178 23:25:14 -122.691408 1.701274 BFGS: 179 23:25:14 -122.730924 0.738838 BFGS: 180 23:25:15 -122.680025 0.621682 BFGS: 181 23:25:15 -122.687866 0.605711 BFGS: 182 23:25:16 -122.691531 1.697465 BFGS: 183 23:25:16 -122.731019 0.735652 BFGS: 184 23:25:17 -122.680057 0.621518 BFGS: 185 23:25:17 -122.687871 0.605446 BFGS: 186 23:25:18 -122.691623 1.694211 BFGS: 187 23:25:18 -122.731106 0.732660 BFGS: 188 23:25:19 -122.680086 0.621362 BFGS: 189 23:25:19 -122.687874 0.605194 BFGS: 190 23:25:20 -122.691686 1.691471 BFGS: 191 23:25:21 -122.731186 0.729856 BFGS: 192 23:25:21 -122.680110 0.621214 BFGS: 193 23:25:22 -122.687874 0.604956 BFGS: 194 23:25:22 -122.691723 1.689205 BFGS: 195 23:25:23 -122.731259 0.727229 BFGS: 196 23:25:23 -122.680130 0.621074 BFGS: 197 23:25:24 -122.687872 0.604730 BFGS: 198 23:25:25 -122.691736 1.687379 BFGS: 199 23:25:25 -122.731325 0.724773 BFGS: 200 23:25:25 -122.680148 0.620941 BFGS: 201 23:25:26 -122.687869 0.604515 BFGS: 202 23:25:27 -122.691727 1.685957 BFGS: 203 23:25:27 -122.731386 0.722478 BFGS: 204 23:25:28 -122.680162 0.620815 BFGS: 205 23:25:28 -122.687864 0.604312 BFGS: 206 23:25:29 -122.691698 1.684911 BFGS: 207 23:25:29 -122.731441 0.720335 BFGS: 208 23:25:30 -122.680174 0.620696 BFGS: 209 23:25:30 -122.687857 0.604119 BFGS: 210 23:25:31 -122.691650 1.684211 BFGS: 211 23:25:32 -122.731492 0.718338 BFGS: 212 23:25:32 -122.680184 0.620583 BFGS: 213 23:25:33 -122.687850 0.603936 BFGS: 214 23:25:33 -122.691586 1.683831 BFGS: 215 23:25:34 -122.731538 0.716477 BFGS: 216 23:25:35 -122.680191 0.620477 BFGS: 217 23:25:35 -122.687842 0.603762 BFGS: 218 23:25:36 -122.691506 1.683745 BFGS: 219 23:25:36 -122.731580 0.714745 BFGS: 220 23:25:37 -122.680197 0.620376 BFGS: 221 23:25:37 -122.687833 0.603597 BFGS: 222 23:25:38 -122.691412 1.683933 BFGS: 223 23:25:38 -122.731618 0.713136 BFGS: 224 23:25:39 -122.680200 0.620281 BFGS: 225 23:25:39 -122.687824 0.603441 BFGS: 226 23:25:40 -122.691305 1.684371 BFGS: 227 23:25:40 -122.731653 0.711642 BFGS: 228 23:25:41 -122.680203 0.620192 BFGS: 229 23:25:41 -122.687814 0.603292 BFGS: 230 23:25:42 -122.691186 1.685040 BFGS: 231 23:25:42 -122.731684 0.710256 BFGS: 232 23:25:43 -122.680204 0.620107 BFGS: 233 23:25:43 -122.687803 0.603151 BFGS: 234 23:25:44 -122.691057 1.685923 BFGS: 235 23:25:44 -122.731713 0.708972 BFGS: 236 23:25:45 -122.680204 0.620027 BFGS: 237 23:25:45 -122.687793 0.603017 BFGS: 238 23:25:46 -122.690917 1.687001 BFGS: 239 23:25:47 -122.731739 0.707783 BFGS: 240 23:25:47 -122.680202 0.619952 BFGS: 241 23:25:48 -122.687782 0.602889 BFGS: 242 23:25:48 -122.690769 1.688260 BFGS: 243 23:25:48 -122.731762 0.706685 BFGS: 244 23:25:49 -122.680200 0.619881 BFGS: 245 23:25:49 -122.687772 0.602768 BFGS: 246 23:25:50 -122.690612 1.689683 BFGS: 247 23:25:50 -122.731784 0.705671 BFGS: 248 23:25:51 -122.680197 0.619814 BFGS: 249 23:25:51 -122.687761 0.602653 BFGS: 250 23:25:52 -122.690448 1.691258 BFGS: 251 23:25:52 -122.731803 0.704737 BFGS: 252 23:25:53 -122.680193 0.619751 BFGS: 253 23:25:53 -122.687750 0.602544 BFGS: 254 23:25:54 -122.690277 1.692971 BFGS: 255 23:25:54 -122.731820 0.703877 BFGS: 256 23:25:55 -122.680189 0.619691 BFGS: 257 23:25:55 -122.687739 0.602439 BFGS: 258 23:25:56 -122.690099 1.694810 BFGS: 259 23:25:56 -122.731836 0.703087 BFGS: 260 23:25:56 -122.680183 0.619635 BFGS: 261 23:25:57 -122.687728 0.602340 BFGS: 262 23:25:57 -122.689917 1.696765 BFGS: 263 23:25:58 -122.731850 0.702362 BFGS: 264 23:25:58 -122.680178 0.619582 BFGS: 265 23:25:59 -122.687718 0.602246 BFGS: 266 23:25:59 -122.689729 1.698824 BFGS: 267 23:25:59 -122.731862 0.701698 BFGS: 268 23:26:00 -122.680172 0.619532 BFGS: 269 23:26:01 -122.687707 0.602156 BFGS: 270 23:26:01 -122.689536 1.700979 BFGS: 271 23:26:02 -122.731873 0.701092 BFGS: 272 23:26:02 -122.680165 0.619485 BFGS: 273 23:26:02 -122.687696 0.602071 BFGS: 274 23:26:03 -122.689340 1.703219 BFGS: 275 23:26:03 -122.731883 0.700539 BFGS: 276 23:26:04 -122.680158 0.619441 BFGS: 277 23:26:04 -122.687686 0.601989 BFGS: 278 23:26:04 -122.689140 1.705537 BFGS: 279 23:26:05 -122.731891 0.700037 BFGS: 280 23:26:05 -122.680151 0.619399 BFGS: 281 23:26:06 -122.687676 0.601911 BFGS: 282 23:26:06 -122.688936 1.707924 BFGS: 283 23:26:07 -122.731899 0.699581 BFGS: 284 23:26:07 -122.680143 0.619360 BFGS: 285 23:26:08 -122.687666 0.601837 BFGS: 286 23:26:08 -122.688730 1.710373 BFGS: 287 23:26:09 -122.731906 0.699170 BFGS: 288 23:26:09 -122.680136 0.619323 BFGS: 289 23:26:10 -122.687656 0.601767 BFGS: 290 23:26:10 -122.688522 1.712878 BFGS: 291 23:26:10 -122.731911 0.698799 BFGS: 292 23:26:11 -122.680128 0.619288 BFGS: 293 23:26:11 -122.687646 0.601699 BFGS: 294 23:26:12 -122.688311 1.715431 BFGS: 295 23:26:13 -122.731916 0.698467 BFGS: 296 23:26:13 -122.680119 0.619255 BFGS: 297 23:26:14 -122.687637 0.601635 BFGS: 298 23:26:14 -122.688098 1.718027 BFGS: 299 23:26:15 -122.731920 0.698170 BFGS: 300 23:26:15 -122.680111 0.619224 BFGS: 301 23:26:15 -122.687627 0.601574 BFGS: 302 23:26:16 -122.687884 1.720660 BFGS: 303 23:26:16 -122.731923 0.697907 BFGS: 304 23:26:17 -122.680103 0.619195 BFGS: 305 23:26:17 -122.687618 0.601515 BFGS: 306 23:26:18 -122.687669 1.723325 BFGS: 307 23:26:18 -122.731926 0.697675 BFGS: 308 23:26:19 -122.680094 0.619167 BFGS: 309 23:26:19 -122.687609 0.601459 BFGS: 310 23:26:19 -122.687453 1.726018 BFGS: 311 23:26:20 -122.731928 0.697472 BFGS: 312 23:26:20 -122.680086 0.619141 BFGS: 313 23:26:21 -122.687601 0.601406 BFGS: 314 23:26:21 -122.687236 1.728732 BFGS: 315 23:26:22 -122.731930 0.697296 BFGS: 316 23:26:22 -122.680077 0.619117 BFGS: 317 23:26:22 -122.687592 0.601355 BFGS: 318 23:26:23 -122.687018 1.731466 BFGS: 319 23:26:23 -122.731931 0.697145 BFGS: 320 23:26:24 -122.680068 0.619094 BFGS: 321 23:26:24 -122.687584 0.601306 BFGS: 322 23:26:24 -122.686800 1.734213 BFGS: 323 23:26:25 -122.731931 0.697017 BFGS: 324 23:26:25 -122.680059 0.619072 BFGS: 325 23:26:26 -122.687575 0.601259 BFGS: 326 23:26:26 -122.686582 1.736972 BFGS: 327 23:26:27 -122.731931 0.696911 BFGS: 328 23:26:27 -122.680051 0.619051 BFGS: 329 23:26:27 -122.687567 0.601214 BFGS: 330 23:26:28 -122.686364 1.739737 BFGS: 331 23:26:28 -122.731931 0.696826 BFGS: 332 23:26:29 -122.680042 0.619032 BFGS: 333 23:26:29 -122.687560 0.601172 BFGS: 334 23:26:29 -122.686146 1.742507 BFGS: 335 23:26:29 -122.731930 0.696759 BFGS: 336 23:26:30 -122.680033 0.619014 BFGS: 337 23:26:30 -122.687552 0.601131 BFGS: 338 23:26:30 -122.685929 1.745278 BFGS: 339 23:26:31 -122.731929 0.696710 BFGS: 340 23:26:31 -122.680024 0.618997 BFGS: 341 23:26:31 -122.687544 0.601092 BFGS: 342 23:26:32 -122.685712 1.748048 BFGS: 343 23:26:32 -122.731928 0.696677 BFGS: 344 23:26:33 -122.680016 0.618981 BFGS: 345 23:26:33 -122.687537 0.601054 BFGS: 346 23:26:33 -122.685496 1.750813 BFGS: 347 23:26:34 -122.731926 0.696660 BFGS: 348 23:26:34 -122.680007 0.618966 BFGS: 349 23:26:35 -122.687530 0.601018 BFGS: 350 23:26:35 -122.685281 1.753572 BFGS: 351 23:26:35 -122.731925 0.696656 BFGS: 352 23:26:36 -122.679999 0.618951 BFGS: 353 23:26:36 -122.687523 0.600984 BFGS: 354 23:26:36 -122.685066 1.756323 BFGS: 355 23:26:37 -122.731923 0.696665 BFGS: 356 23:26:37 -122.679990 0.618938 BFGS: 357 23:26:38 -122.687516 0.600951 BFGS: 358 23:26:38 -122.684853 1.759063 BFGS: 359 23:26:38 -122.731920 0.696686 BFGS: 360 23:26:39 -122.679982 0.618925 BFGS: 361 23:26:39 -122.687509 0.600919 BFGS: 362 23:26:40 -122.684641 1.761790 BFGS: 363 23:26:40 -122.731918 0.696718 BFGS: 364 23:26:41 -122.679973 0.618913 BFGS: 365 23:26:41 -122.687503 0.600889 BFGS: 366 23:26:42 -122.684430 1.764504 BFGS: 367 23:26:42 -122.731915 0.696760 BFGS: 368 23:26:42 -122.679965 0.618902 BFGS: 369 23:26:43 -122.687496 0.600860 BFGS: 370 23:26:43 -122.684220 1.767201 BFGS: 371 23:26:44 -122.731912 0.696811 BFGS: 372 23:26:44 -122.679956 0.618892 BFGS: 373 23:26:44 -122.687490 0.600832 BFGS: 374 23:26:44 -122.684012 1.769882 BFGS: 375 23:26:45 -122.731910 0.696871 BFGS: 376 23:26:45 -122.679948 0.618882 BFGS: 377 23:26:46 -122.687484 0.600805 BFGS: 378 23:26:46 -122.683805 1.772544 BFGS: 379 23:26:47 -122.731906 0.696939 BFGS: 380 23:26:47 -122.679940 0.618872 BFGS: 381 23:26:47 -122.687478 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9961 00:27:44 -122.687174 0.600039 BFGS: 9962 00:27:44 -122.668536 1.961807 BFGS: 9963 00:27:45 -122.731546 0.710570 BFGS: 9964 00:27:45 -122.679398 0.618801 BFGS: 9965 00:27:45 -122.687174 0.600039 BFGS: 9966 00:27:46 -122.668536 1.961807 BFGS: 9967 00:27:46 -122.731546 0.710570 BFGS: 9968 00:27:46 -122.679398 0.618801 BFGS: 9969 00:27:46 -122.687174 0.600039 BFGS: 9970 00:27:46 -122.668536 1.961807 BFGS: 9971 00:27:47 -122.731546 0.710570 BFGS: 9972 00:27:47 -122.679398 0.618801 BFGS: 9973 00:27:47 -122.687174 0.600039 BFGS: 9974 00:27:47 -122.668536 1.961807 BFGS: 9975 00:27:48 -122.731546 0.710570 BFGS: 9976 00:27:48 -122.679398 0.618801 BFGS: 9977 00:27:48 -122.687174 0.600039 BFGS: 9978 00:27:49 -122.668536 1.961807 BFGS: 9979 00:27:49 -122.731546 0.710570 BFGS: 9980 00:27:50 -122.679398 0.618801 BFGS: 9981 00:27:50 -122.687174 0.600039 BFGS: 9982 00:27:51 -122.668536 1.961807 BFGS: 9983 00:27:51 -122.731546 0.710570 BFGS: 9984 00:27:51 -122.679398 0.618801 BFGS: 9985 00:27:52 -122.687174 0.600039 BFGS: 9986 00:27:52 -122.668536 1.961807 BFGS: 9987 00:27:53 -122.731546 0.710570 BFGS: 9988 00:27:53 -122.679398 0.618801 BFGS: 9989 00:27:54 -122.687174 0.600039 BFGS: 9990 00:27:54 -122.668536 1.961807 BFGS: 9991 00:27:55 -122.731546 0.710570 BFGS: 9992 00:27:55 -122.679398 0.618801 BFGS: 9993 00:27:55 -122.687174 0.600039 BFGS: 9994 00:27:56 -122.668536 1.961807 BFGS: 9995 00:27:56 -122.731546 0.710570 BFGS: 9996 00:27:56 -122.679398 0.618801 BFGS: 9997 00:27:57 -122.687174 0.600039 BFGS: 9998 00:27:57 -122.668536 1.961807 BFGS: 9999 00:27:58 -122.731546 0.710570 BFGS: 10000 00:27:58 -122.679398 0.618801 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.5488395151453741 eV/Angstrom Maximum stress component: 0.07704294568517384 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([[4.943561971781365, -2.8924755128664395e-35, 0.0], [1.3159392598112576e-34, 5.41049069917588, 0.0], [0.0, 0.0, 4.383349972358964]]) forces = [[ 1.87189573e-28 1.70724984e-29 5.48839515e-01] [-2.65185229e-28 -6.40218689e-30 5.48839515e-01] [-7.79956554e-29 4.26812459e-29 -5.48839515e-01] [-3.74379146e-28 8.53624918e-29 -5.48839515e-01] [ 9.26198408e-29 -9.38987410e-29 -5.48839515e-01] [ 6.23965244e-29 1.70724984e-29 -5.48839515e-01] [ 9.35947865e-29 -8.53624918e-30 5.48839515e-01] [ 6.23965244e-29 -6.82899935e-29 5.48839515e-01] [ 8.30933590e-36 3.41638752e-01 -5.09073813e-01] [-8.30933590e-36 -3.41638752e-01 -5.09073813e-01] [ 8.30933590e-36 3.41638752e-01 5.09073813e-01] [-8.30933590e-36 -3.41638752e-01 5.09073813e-01] [ 8.30933590e-36 3.41638752e-01 -5.09073813e-01] [-8.30933590e-36 -3.41638752e-01 -5.09073813e-01] [ 8.30933590e-36 3.41638752e-01 5.09073813e-01] [-8.30933590e-36 -3.41638752e-01 5.09073813e-01]] stress = [-7.54332973e-02 -1.37739087e-02 -7.70429457e-02 0.00000000e+00 0.00000000e+00 -2.94918956e-32] energy per atom = -7.569786104752272 =============================================== ==== 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 00:28:07 -113.722599 7.505610 BFGS: 1 00:28:07 -114.418621 6.735614 BFGS: 2 00:28:08 -114.734834 6.711967 BFGS: 3 00:28:08 -114.845489 3.058000 BFGS: 4 00:28:09 -115.097432 1.282683 BFGS: 5 00:28:09 -115.141182 1.111029 BFGS: 6 00:28:10 -114.656105 13.767249 BFGS: 7 00:28:10 -115.218878 0.610900 BFGS: 8 00:28:11 -115.254438 0.507231 BFGS: 9 00:28:11 -115.304618 0.770960 BFGS: 10 00:28:11 -115.360745 0.527123 BFGS: 11 00:28:12 -115.452790 1.795889 BFGS: 12 00:28:12 -115.386723 0.426209 BFGS: 13 00:28:13 -115.393888 0.492102 BFGS: 14 00:28:13 -115.439801 1.901903 BFGS: 15 00:28:13 -115.467514 1.539600 BFGS: 16 00:28:14 -115.373827 0.340379 BFGS: 17 00:28:14 -115.389134 0.319763 BFGS: 18 00:28:14 -115.467524 1.484917 BFGS: 19 00:28:14 -115.396111 0.418655 BFGS: 20 00:28:14 -115.398394 0.483255 BFGS: 21 00:28:15 -115.502830 3.674183 BFGS: 22 00:28:15 -115.400339 0.541133 BFGS: 23 00:28:15 -115.402110 0.592271 BFGS: 24 00:28:16 -115.385250 5.396976 BFGS: 25 00:28:16 -115.475307 1.375931 BFGS: 26 00:28:17 -115.398370 0.480650 BFGS: 27 00:28:17 -115.400763 0.538800 BFGS: 28 00:28:17 -115.358943 5.792581 BFGS: 29 00:28:18 -115.405016 0.627568 BFGS: 30 00:28:18 -115.474081 1.489662 BFGS: 31 00:28:19 -115.478985 1.265386 BFGS: 32 00:28:19 -115.396117 0.411919 BFGS: 33 00:28:20 -115.398820 0.461033 BFGS: 34 00:28:20 -115.402911 5.250638 BFGS: 35 00:28:21 -115.401965 0.516580 BFGS: 36 00:28:21 -115.405444 0.584812 BFGS: 37 00:28:22 -115.346705 5.866360 BFGS: 38 00:28:22 -115.478052 1.419285 BFGS: 39 00:28:23 -115.400034 0.483887 BFGS: 40 00:28:23 -115.402664 0.525379 BFGS: 41 00:28:23 -115.361550 5.677525 BFGS: 42 00:28:24 -115.406600 0.590619 BFGS: 43 00:28:24 -115.478019 1.448734 BFGS: 44 00:28:25 -115.408257 0.627570 BFGS: 45 00:28:25 -115.481706 1.240767 BFGS: 46 00:28:26 -115.482616 0.780647 BFGS: 47 00:28:26 -115.408617 0.648612 BFGS: 48 00:28:26 -115.409080 0.648025 BFGS: 49 00:28:27 -115.478164 1.626398 BFGS: 50 00:28:27 -115.483267 1.457350 BFGS: 51 00:28:28 -115.401627 0.659465 BFGS: 52 00:28:28 -115.411574 0.680584 BFGS: 53 00:28:28 -115.481487 1.610106 BFGS: 54 00:28:29 -115.489495 1.351272 BFGS: 55 00:28:30 -115.394329 0.599885 BFGS: 56 00:28:30 -115.409103 0.619784 BFGS: 57 00:28:31 -115.492468 1.398607 BFGS: 58 00:28:31 -115.418649 0.672187 BFGS: 59 00:28:32 -115.422920 0.711537 BFGS: 60 00:28:33 -115.491554 1.483821 BFGS: 61 00:28:34 -115.498971 1.297184 BFGS: 62 00:28:34 -115.412851 0.438124 BFGS: 63 00:28:34 -115.419138 0.496476 BFGS: 64 00:28:35 -115.430192 0.683074 BFGS: 65 00:28:35 -115.476465 4.627503 BFGS: 66 00:28:36 -115.504560 1.262008 BFGS: 67 00:28:36 -115.427983 0.637173 BFGS: 68 00:28:37 -115.430184 0.658112 BFGS: 69 00:28:37 -115.530334 3.991247 BFGS: 70 00:28:37 -115.433622 0.690739 BFGS: 71 00:28:38 -115.505607 1.338090 BFGS: 72 00:28:38 -115.507967 1.198088 BFGS: 73 00:28:38 -115.426205 0.642795 BFGS: 74 00:28:39 -115.430291 0.659597 BFGS: 75 00:28:39 -115.463269 4.714331 BFGS: 76 00:28:40 -115.434853 0.683264 BFGS: 77 00:28:40 -115.507467 1.333196 BFGS: 78 00:28:40 -115.436300 0.700001 BFGS: 79 00:28:41 -115.510927 1.074064 BFGS: 80 00:28:41 -115.437540 0.722068 BFGS: 81 00:28:41 -115.439458 0.769510 BFGS: 82 00:28:42 -115.441029 0.819853 BFGS: 83 00:28:42 -115.442182 0.857111 BFGS: 84 00:28:43 -115.443632 0.879601 BFGS: 85 00:28:43 -115.445599 0.889270 BFGS: 86 00:28:44 -115.448034 0.888553 BFGS: 87 00:28:45 -115.450844 0.879328 BFGS: 88 00:28:45 -115.453944 0.863020 BFGS: 89 00:28:46 -115.457264 0.840763 BFGS: 90 00:28:46 -115.460744 0.813498 BFGS: 91 00:28:46 -115.464336 0.782034 BFGS: 92 00:28:47 -115.468001 0.747087 BFGS: 93 00:28:47 -115.471706 0.709313 BFGS: 94 00:28:48 -115.475424 0.669317 BFGS: 95 00:28:48 -115.479135 0.627669 BFGS: 96 00:28:48 -115.482829 0.584830 BFGS: 97 00:28:49 -115.486556 0.541424 BFGS: 98 00:28:49 -115.490383 0.498002 BFGS: 99 00:28:50 -115.494353 0.455147 BFGS: 100 00:28:50 -115.498490 0.413473 BFGS: 101 00:28:50 -115.502802 0.392885 BFGS: 102 00:28:51 -115.507284 0.374968 BFGS: 103 00:28:51 -115.511923 0.359734 BFGS: 104 00:28:51 -115.516697 0.347343 BFGS: 105 00:28:51 -115.521576 0.337876 BFGS: 106 00:28:52 -115.526523 0.331338 BFGS: 107 00:28:52 -115.531494 0.327671 BFGS: 108 00:28:52 -115.536431 0.326698 BFGS: 109 00:28:53 -115.541310 0.328883 BFGS: 110 00:28:53 -115.546146 0.334839 BFGS: 111 00:28:53 -115.551001 0.334821 BFGS: 112 00:28:53 -115.555751 0.348099 BFGS: 113 00:28:53 -115.560490 0.367071 BFGS: 114 00:28:54 -115.565227 0.391106 BFGS: 115 00:28:54 -115.569979 0.419626 BFGS: 116 00:28:54 -115.574775 0.451953 BFGS: 117 00:28:54 -115.579660 0.487150 BFGS: 118 00:28:55 -115.584705 0.523764 BFGS: 119 00:28:55 -115.590008 0.559322 BFGS: 120 00:28:55 -115.595698 0.589096 BFGS: 121 00:28:56 -115.601432 0.601056 BFGS: 122 00:28:56 -115.605731 0.583771 BFGS: 123 00:28:57 -115.609006 0.593697 BFGS: 124 00:28:57 -115.611399 0.590763 BFGS: 125 00:28:58 -115.612871 0.549287 BFGS: 126 00:28:58 -115.613527 0.499598 BFGS: 127 00:28:59 -115.614583 0.462626 BFGS: 128 00:28:59 -115.614979 0.483790 BFGS: 129 00:28:59 -115.615413 0.515331 BFGS: 130 00:29:00 -115.615862 0.545373 BFGS: 131 00:29:01 -115.616325 0.562438 BFGS: 132 00:29:01 -115.616732 0.554801 BFGS: 133 00:29:02 -115.617110 0.526220 BFGS: 134 00:29:02 -115.617505 0.487925 BFGS: 135 00:29:03 -115.618126 0.437833 BFGS: 136 00:29:03 -115.619351 0.368420 BFGS: 137 00:29:04 -115.621977 0.327916 BFGS: 138 00:29:04 -115.627590 0.312948 BFGS: 139 00:29:04 -115.638686 0.310240 BFGS: 140 00:29:05 -115.647588 0.347001 BFGS: 141 00:29:05 -113.108599 5.574893 BFGS: 142 00:29:06 -113.664080 11.200965 BFGS: 143 00:29:06 -114.308933 13.428199 BFGS: 144 00:29:06 -114.469995 13.427848 BFGS: 145 00:29:06 -114.668975 13.070119 BFGS: 146 00:29:07 -114.879548 12.354441 BFGS: 147 00:29:07 -115.077353 11.359836 BFGS: 148 00:29:07 -115.262556 10.145973 BFGS: 149 00:29:08 -115.366151 7.997256 BFGS: 150 00:29:08 -115.537120 1.665936 BFGS: 151 00:29:09 -115.644688 1.636017 BFGS: 152 00:29:09 -115.732835 3.313124 BFGS: 153 00:29:09 -115.749913 2.944165 BFGS: 154 00:29:10 -115.693234 1.402301 BFGS: 155 00:29:10 -115.716425 1.184567 BFGS: 156 00:29:11 -115.730338 1.107603 BFGS: 157 00:29:11 -115.663437 0.926862 BFGS: 158 00:29:12 -115.668316 0.824236 BFGS: 159 00:29:12 -115.671960 0.733251 BFGS: 160 00:29:13 -115.674643 0.695363 BFGS: 161 00:29:13 -115.751484 1.095687 BFGS: 162 00:29:13 -115.678987 0.670890 BFGS: 163 00:29:14 -115.680778 0.629642 BFGS: 164 00:29:14 -115.682131 0.586307 BFGS: 165 00:29:15 -115.682691 0.585250 BFGS: 166 00:29:15 -115.684728 0.607034 BFGS: 167 00:29:16 -115.686232 0.628252 BFGS: 168 00:29:16 -115.687682 0.630695 BFGS: 169 00:29:16 -115.688818 0.598942 BFGS: 170 00:29:17 -115.689448 0.552216 BFGS: 171 00:29:17 -115.689903 0.506213 BFGS: 172 00:29:17 -115.690371 0.466742 BFGS: 173 00:29:18 -115.690974 0.437541 BFGS: 174 00:29:19 -115.691555 0.438793 BFGS: 175 00:29:19 -115.691918 0.468898 BFGS: 176 00:29:20 -115.692104 0.499932 BFGS: 177 00:29:20 -115.692321 0.532964 BFGS: 178 00:29:21 -115.692880 0.602006 BFGS: 179 00:29:21 -115.694596 0.788625 BFGS: 180 00:29:22 -115.741920 1.621990 BFGS: 181 00:29:22 -115.760288 1.419567 BFGS: 182 00:29:23 -115.770477 1.023550 BFGS: 183 00:29:23 -115.695216 0.725597 BFGS: 184 00:29:23 -115.696229 0.721120 BFGS: 185 00:29:24 -115.771018 1.319814 BFGS: 186 00:29:24 -115.698422 0.687120 BFGS: 187 00:29:24 -115.699281 0.687914 BFGS: 188 00:29:24 -115.765047 1.597475 BFGS: 189 00:29:24 -115.772704 1.326286 BFGS: 190 00:29:25 -115.687870 0.616015 BFGS: 191 00:29:25 -115.694141 0.591564 BFGS: 192 00:29:25 -115.764333 1.625016 BFGS: 193 00:29:25 -115.697370 0.602451 BFGS: 194 00:29:25 -115.699127 0.622153 BFGS: 195 00:29:25 -115.800064 4.016161 BFGS: 196 00:29:25 -115.766690 1.582025 BFGS: 197 00:29:25 -115.694294 0.686124 BFGS: 198 00:29:26 -115.698399 0.651441 BFGS: 199 00:29:26 -115.762228 1.701508 BFGS: 200 00:29:26 -115.700339 0.651479 BFGS: 201 00:29:26 -115.772039 1.383341 BFGS: 202 00:29:27 -115.773787 1.231435 BFGS: 203 00:29:27 -115.693874 0.627151 BFGS: 204 00:29:27 -115.696816 0.625165 BFGS: 205 00:29:27 -115.765742 1.597838 BFGS: 206 00:29:28 -115.698925 0.630527 BFGS: 207 00:29:28 -115.700209 0.640459 BFGS: 208 00:29:28 -115.743974 1.994012 BFGS: 209 00:29:29 -115.769062 1.501982 BFGS: 210 00:29:29 -115.692721 0.571110 BFGS: 211 00:29:29 -115.695859 0.594786 BFGS: 212 00:29:29 -115.763283 1.644423 BFGS: 213 00:29:29 -115.698301 0.617840 BFGS: 214 00:29:30 -115.700002 0.637818 BFGS: 215 00:29:30 -115.743541 1.982022 BFGS: 216 00:29:30 -115.769182 1.495076 BFGS: 217 00:29:31 -115.692582 0.548921 BFGS: 218 00:29:31 -115.695511 0.581077 BFGS: 219 00:29:31 -115.762615 1.652379 BFGS: 220 00:29:31 -115.698035 0.611986 BFGS: 221 00:29:32 -115.699871 0.636493 BFGS: 222 00:29:32 -115.748015 1.902503 BFGS: 223 00:29:32 -115.770347 1.450962 BFGS: 224 00:29:32 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8.411840 BFGS: 1947 00:36:44 -115.723595 4.620073 BFGS: 1948 00:36:44 -114.795840 6.574240 BFGS: 1949 00:36:44 -115.513412 2.323881 BFGS: 1950 00:36:45 -115.619903 0.974458 BFGS: 1951 00:36:45 -115.655172 5.655426 BFGS: 1952 00:36:45 -115.628383 1.054928 BFGS: 1953 00:36:46 -115.635467 1.149467 BFGS: 1954 00:36:46 -112.845112 8.405309 BFGS: 1955 00:36:46 -115.722817 4.631068 BFGS: 1956 00:36:47 -114.799413 6.549931 BFGS: 1957 00:36:47 -115.512839 2.318533 BFGS: 1958 00:36:47 -115.619678 0.978463 BFGS: 1959 00:36:48 -115.651681 5.702822 BFGS: 1960 00:36:48 -115.628194 1.059633 BFGS: 1961 00:36:49 -115.635324 1.155041 BFGS: 1962 00:36:49 -112.841543 8.398441 BFGS: 1963 00:36:49 -115.722010 4.642564 BFGS: 1964 00:36:49 -114.802981 6.525513 BFGS: 1965 00:36:49 -115.512258 2.313250 BFGS: 1966 00:36:50 -115.619456 0.982453 BFGS: 1967 00:36:50 -115.648139 5.750688 BFGS: 1968 00:36:50 -115.628010 1.064336 BFGS: 1969 00:36:51 -115.635185 1.160629 BFGS: 1970 00:36:51 -112.837968 8.391240 BFGS: 1971 00:36:52 -115.721177 4.654549 BFGS: 1972 00:36:52 -114.806544 6.500994 BFGS: 1973 00:36:52 -115.511670 2.308030 BFGS: 1974 00:36:53 -115.619238 0.986427 BFGS: 1975 00:36:53 -115.644544 5.799012 BFGS: 1976 00:36:53 -115.627830 1.069037 BFGS: 1977 00:36:54 -115.635052 1.166232 BFGS: 1978 00:36:54 -112.834391 8.383712 BFGS: 1979 00:36:54 -115.720315 4.667014 BFGS: 1980 00:36:55 -114.810099 6.476383 BFGS: 1981 00:36:55 -115.511076 2.302871 BFGS: 1982 00:36:55 -115.619022 0.990384 BFGS: 1983 00:36:56 -115.640897 5.847783 BFGS: 1984 00:36:56 -115.627654 1.073734 BFGS: 1985 00:36:56 -115.634925 1.171848 BFGS: 1986 00:36:57 -112.830811 8.375862 BFGS: 1987 00:36:57 -115.719428 4.679950 BFGS: 1988 00:36:58 -114.813647 6.451688 BFGS: 1989 00:36:58 -115.510477 2.297771 BFGS: 1990 00:36:58 -115.618811 0.994325 BFGS: 1991 00:36:58 -115.637198 5.896990 BFGS: 1992 00:36:58 -115.627483 1.078427 BFGS: 1993 00:36:58 -115.634803 1.177477 BFGS: 1994 00:36:59 -112.827229 8.367696 BFGS: 1995 00:36:59 -115.718514 4.693348 BFGS: 1996 00:36:59 -114.817185 6.426916 BFGS: 1997 00:37:00 -115.509872 2.292728 BFGS: 1998 00:37:00 -115.618603 0.998248 BFGS: 1999 00:37:00 -115.633447 5.946620 BFGS: 2000 00:37:01 -115.627316 1.083115 BFGS: 2001 00:37:01 -115.634686 1.183118 BFGS: 2002 00:37:01 -112.823648 8.359220 BFGS: 2003 00:37:01 -115.717574 4.707197 BFGS: 2004 00:37:01 -114.820714 6.402076 BFGS: 2005 00:37:01 -115.509263 2.287740 BFGS: 2006 00:37:02 -115.618399 1.002154 BFGS: 2007 00:37:02 -115.629645 5.996664 BFGS: 2008 00:37:02 -115.627154 1.087799 BFGS: 2009 00:37:02 -115.634575 1.188770 BFGS: 2010 00:37:03 -112.820067 8.350440 BFGS: 2011 00:37:03 -115.716609 4.721488 BFGS: 2012 00:37:03 -114.824232 6.377175 BFGS: 2013 00:37:04 -115.508649 2.282804 BFGS: 2014 00:37:04 -115.618198 1.006041 BFGS: 2015 00:37:04 -115.625791 6.047108 BFGS: 2016 00:37:05 -115.626997 1.092476 BFGS: 2017 00:37:05 -115.634470 1.194433 BFGS: 2018 00:37:05 -112.816487 8.341362 BFGS: 2019 00:37:06 -115.715620 4.736213 BFGS: 2020 00:37:06 -114.827739 6.352220 BFGS: 2021 00:37:06 -115.508031 2.277920 BFGS: 2022 00:37:07 -115.618002 1.009910 BFGS: 2023 00:37:07 -115.621886 6.097943 BFGS: 2024 00:37:07 -115.626845 1.097147 BFGS: 2025 00:37:08 -115.634371 1.200106 BFGS: 2026 00:37:08 -112.812910 8.331992 BFGS: 2027 00:37:08 -115.714605 4.751361 BFGS: 2028 00:37:09 -114.831233 6.327218 BFGS: 2029 00:37:09 -115.507410 2.273085 BFGS: 2030 00:37:09 -115.617810 1.013759 BFGS: 2031 00:37:09 -115.617930 6.149155 BFGS: 2032 00:37:10 -115.626698 1.101811 BFGS: 2033 00:37:10 -115.634278 1.205787 BFGS: 2034 00:37:10 -112.809336 8.322335 BFGS: 2035 00:37:11 -115.713567 4.766924 BFGS: 2036 00:37:11 -114.834715 6.302175 BFGS: 2037 00:37:12 -115.506786 2.268297 BFGS: 2038 00:37:12 -115.617622 1.017589 BFGS: 2039 00:37:12 -115.613922 6.200734 BFGS: 2040 00:37:13 -115.626556 1.106467 BFGS: 2041 00:37:13 -115.634191 1.211478 BFGS: 2042 00:37:14 -112.805766 8.312398 BFGS: 2043 00:37:14 -115.712506 4.782892 BFGS: 2044 00:37:14 -114.838183 6.277100 BFGS: 2045 00:37:15 -115.506160 2.263556 BFGS: 2046 00:37:15 -115.617438 1.021399 BFGS: 2047 00:37:15 -115.609864 6.252667 BFGS: 2048 00:37:15 -115.626419 1.111116 BFGS: 2049 00:37:16 -115.634110 1.217176 BFGS: 2050 00:37:16 -112.802201 8.302188 BFGS: 2051 00:37:16 -115.711421 4.799256 BFGS: 2052 00:37:16 -114.841638 6.251997 BFGS: 2053 00:37:17 -115.505532 2.258858 BFGS: 2054 00:37:17 -115.617259 1.025189 BFGS: 2055 00:37:17 -115.605754 6.304942 BFGS: 2056 00:37:18 -115.626287 1.115756 BFGS: 2057 00:37:18 -115.634035 1.222881 BFGS: 2058 00:37:18 -112.798642 8.291710 BFGS: 2059 00:37:18 -115.710314 4.816006 BFGS: 2060 00:37:18 -114.845078 6.226874 BFGS: 2061 00:37:18 -115.504901 2.254202 BFGS: 2062 00:37:19 -115.617084 1.028958 BFGS: 2063 00:37:19 -115.601594 6.357547 BFGS: 2064 00:37:19 -115.626160 1.120387 BFGS: 2065 00:37:19 -115.633966 1.228593 BFGS: 2066 00:37:19 -112.795090 8.280972 BFGS: 2067 00:37:19 -115.709184 4.833133 BFGS: 2068 00:37:20 -114.848503 6.201737 BFGS: 2069 00:37:20 -115.504270 2.249587 BFGS: 2070 00:37:20 -115.616914 1.032707 BFGS: 2071 00:37:20 -115.644728 7.389654 BFGS: 2072 00:37:21 -115.624668 1.107453 BFGS: 2073 00:37:21 -115.631394 1.195328 BFGS: 2074 00:37:21 -112.799973 8.300257 BFGS: 2075 00:37:22 -115.722415 4.609992 BFGS: 2076 00:37:22 -114.825997 6.285732 BFGS: 2077 00:37:22 -115.506966 2.210852 BFGS: 2078 00:37:22 -115.617026 1.037676 BFGS: 2079 00:37:22 -115.630662 7.683315 BFGS: 2080 00:37:22 -115.624665 1.111847 BFGS: 2081 00:37:23 -115.631321 1.199066 BFGS: 2082 00:37:23 -112.792227 8.273150 BFGS: 2083 00:37:23 -115.721163 4.631019 BFGS: 2084 00:37:23 -114.825552 6.277776 BFGS: 2085 00:37:24 -115.506206 2.209183 BFGS: 2086 00:37:24 -115.616855 1.040045 BFGS: 2087 00:37:24 -115.627371 7.738918 BFGS: 2088 00:37:24 -115.624516 1.114446 BFGS: 2089 00:37:24 -115.631197 1.201962 BFGS: 2090 00:37:24 -112.787545 8.257861 BFGS: 2091 00:37:25 -115.720602 4.640170 BFGS: 2092 00:37:25 -114.826394 6.264581 BFGS: 2093 00:37:25 -115.505707 2.204841 BFGS: 2094 00:37:25 -115.616737 1.042787 BFGS: 2095 00:37:26 -115.622885 7.811882 BFGS: 2096 00:37:26 -115.624413 1.117472 BFGS: 2097 00:37:26 -115.631116 1.205346 BFGS: 2098 00:37:27 -112.783621 8.245382 BFGS: 2099 00:37:27 -115.719956 4.650838 BFGS: 2100 00:37:27 -114.828138 6.247697 BFGS: 2101 00:37:28 -115.505218 2.200500 BFGS: 2102 00:37:28 -115.616633 1.045555 BFGS: 2103 00:37:28 -115.618255 7.884808 BFGS: 2104 00:37:29 -115.624325 1.120559 BFGS: 2105 00:37:29 -115.631051 1.208832 BFGS: 2106 00:37:29 -112.780035 8.234034 BFGS: 2107 00:37:30 -115.719299 4.661752 BFGS: 2108 00:37:30 -114.830185 6.229598 BFGS: 2109 00:37:30 -115.504743 2.196125 BFGS: 2110 00:37:31 -115.616538 1.048305 BFGS: 2111 00:37:31 -115.613545 7.957155 BFGS: 2112 00:37:31 -115.624247 1.123651 BFGS: 2113 00:37:31 -115.630997 1.212351 BFGS: 2114 00:37:32 -112.776592 8.223047 BFGS: 2115 00:37:32 -115.718629 4.672964 BFGS: 2116 00:37:33 -114.832349 6.211047 BFGS: 2117 00:37:33 -115.504274 2.191790 BFGS: 2118 00:37:33 -115.616450 1.051015 BFGS: 2119 00:37:33 -115.608810 8.028413 BFGS: 2120 00:37:34 -115.624177 1.126718 BFGS: 2121 00:37:34 -115.630951 1.215863 BFGS: 2122 00:37:34 -112.773223 8.212149 BFGS: 2123 00:37:34 -115.717948 4.684397 BFGS: 2124 00:37:34 -114.834552 6.192369 BFGS: 2125 00:37:34 -115.503810 2.187509 BFGS: 2126 00:37:35 -115.616367 1.053676 BFGS: 2127 00:37:35 -115.604068 8.098557 BFGS: 2128 00:37:35 -115.624112 1.129747 BFGS: 2129 00:37:36 -115.630912 1.219350 BFGS: 2130 00:37:36 -112.769903 8.201239 BFGS: 2131 00:37:36 -115.717259 4.696000 BFGS: 2132 00:37:36 -114.836763 6.173701 BFGS: 2133 00:37:37 -115.503351 2.183283 BFGS: 2134 00:37:37 -115.616289 1.056285 BFGS: 2135 00:37:37 -115.599326 8.167645 BFGS: 2136 00:37:37 -115.624054 1.132731 BFGS: 2137 00:37:37 -115.630880 1.222803 BFGS: 2138 00:37:37 -112.766620 8.190279 BFGS: 2139 00:37:37 -115.716566 4.707734 BFGS: 2140 00:37:37 -114.838966 6.155105 BFGS: 2141 00:37:37 -115.502897 2.179110 BFGS: 2142 00:37:38 -115.616216 1.058841 BFGS: 2143 00:37:38 -115.594591 8.235751 BFGS: 2144 00:37:38 -115.624001 1.135669 BFGS: 2145 00:37:38 -115.630853 1.226217 BFGS: 2146 00:37:39 -112.763371 8.179261 BFGS: 2147 00:37:39 -115.715870 4.719567 BFGS: 2148 00:37:39 -114.841155 6.136612 BFGS: 2149 00:37:39 -115.502449 2.174988 BFGS: 2150 00:37:40 -115.616147 1.061345 BFGS: 2151 00:37:40 -115.589863 8.302938 BFGS: 2152 00:37:40 -115.623953 1.138558 BFGS: 2153 00:37:41 -115.630832 1.229587 BFGS: 2154 00:37:41 -112.760154 8.168185 BFGS: 2155 00:37:41 -115.715172 4.731472 BFGS: 2156 00:37:42 -114.843325 6.118241 BFGS: 2157 00:37:42 -115.502006 2.170914 BFGS: 2158 00:37:42 -115.616083 1.063795 BFGS: 2159 00:37:42 -115.585147 8.369256 BFGS: 2160 00:37:43 -115.623909 1.141397 BFGS: 2161 00:37:43 -115.630816 1.232910 BFGS: 2162 00:37:43 -112.756971 8.157055 BFGS: 2163 00:37:44 -115.714474 4.743427 BFGS: 2164 00:37:44 -114.845476 6.100005 BFGS: 2165 00:37:44 -115.501569 2.166885 BFGS: 2166 00:37:45 -115.616023 1.066192 BFGS: 2167 00:37:46 -115.580442 8.434740 BFGS: 2168 00:37:47 -115.623871 1.144185 BFGS: 2169 00:37:47 -115.630805 1.236185 BFGS: 2170 00:37:47 -112.753820 8.145879 BFGS: 2171 00:37:48 -115.713776 4.755411 BFGS: 2172 00:37:48 -114.847604 6.081912 BFGS: 2173 00:37:48 -115.501139 2.162898 BFGS: 2174 00:37:49 -115.615968 1.068536 BFGS: 2175 00:37:49 -115.575752 8.499414 BFGS: 2176 00:37:49 -115.623837 1.146921 BFGS: 2177 00:37:49 -115.630799 1.239410 BFGS: 2178 00:37:50 -112.750702 8.134662 BFGS: 2179 00:37:50 -115.713080 4.767409 BFGS: 2180 00:37:50 -114.849709 6.063970 BFGS: 2181 00:37:50 -115.500715 2.158953 BFGS: 2182 00:37:50 -115.615917 1.070828 BFGS: 2183 00:37:50 -115.571079 8.563296 BFGS: 2184 00:37:51 -115.623808 1.149605 BFGS: 2185 00:37:51 -115.630798 1.242584 BFGS: 2186 00:37:51 -112.747617 8.123411 BFGS: 2187 00:37:51 -115.712386 4.779404 BFGS: 2188 00:37:51 -114.851791 6.046184 BFGS: 2189 00:37:52 -115.500298 2.155046 BFGS: 2190 00:37:52 -115.615870 1.073067 BFGS: 2191 00:37:52 -115.566424 8.626395 BFGS: 2192 00:37:53 -115.623783 1.152237 BFGS: 2193 00:37:53 -115.630801 1.245704 BFGS: 2194 00:37:53 -112.744565 8.112134 BFGS: 2195 00:37:54 -115.711695 4.791383 BFGS: 2196 00:37:54 -114.853848 6.028558 BFGS: 2197 00:37:55 -115.499888 2.151176 BFGS: 2198 00:37:55 -115.615827 1.075253 BFGS: 2199 00:37:55 -115.561790 8.688717 BFGS: 2200 00:37:55 -115.623763 1.154814 BFGS: 2201 00:37:56 -115.630808 1.248771 BFGS: 2202 00:37:56 -112.741547 8.100837 BFGS: 2203 00:37:56 -115.711009 4.803332 BFGS: 2204 00:37:57 -114.855881 6.011098 BFGS: 2205 00:37:57 -115.499485 2.147343 BFGS: 2206 00:37:57 -115.615789 1.077386 BFGS: 2207 00:37:57 -115.557178 8.750263 BFGS: 2208 00:37:57 -115.623747 1.157339 BFGS: 2209 00:37:57 -115.630820 1.251783 BFGS: 2210 00:37:58 -112.738563 8.089527 BFGS: 2211 00:37:58 -115.710327 4.815239 BFGS: 2212 00:37:59 -114.857889 5.993807 BFGS: 2213 00:37:59 -115.499090 2.143544 BFGS: 2214 00:37:59 -115.615755 1.079468 BFGS: 2215 00:37:59 -115.552591 8.811032 BFGS: 2216 00:38:00 -115.623735 1.159809 BFGS: 2217 00:38:00 -115.630836 1.254740 BFGS: 2218 00:38:00 -112.735613 8.078210 BFGS: 2219 00:38:00 -115.709650 4.827093 BFGS: 2220 00:38:00 -114.859872 5.976687 BFGS: 2221 00:38:00 -115.498702 2.139779 BFGS: 2222 00:38:00 -115.615725 1.081497 BFGS: 2223 00:38:01 -115.548031 8.871021 BFGS: 2224 00:38:01 -115.623727 1.162225 BFGS: 2225 00:38:01 -115.630855 1.257640 BFGS: 2226 00:38:01 -112.732697 8.066893 BFGS: 2227 00:38:01 -115.708980 4.838884 BFGS: 2228 00:38:01 -114.861829 5.959742 BFGS: 2229 00:38:02 -115.498322 2.136046 BFGS: 2230 00:38:02 -115.615698 1.083473 BFGS: 2231 00:38:03 -115.543499 8.930225 BFGS: 2232 00:38:03 -115.623723 1.164587 BFGS: 2233 00:38:03 -115.630879 1.260483 BFGS: 2234 00:38:04 -112.729816 8.055582 BFGS: 2235 00:38:04 -115.708316 4.850602 BFGS: 2236 00:38:04 -114.863761 5.942975 BFGS: 2237 00:38:05 -115.497949 2.132345 BFGS: 2238 00:38:05 -115.615676 1.085398 BFGS: 2239 00:38:05 -115.538997 8.988639 BFGS: 2240 00:38:05 -115.623722 1.166894 BFGS: 2241 00:38:06 -115.630906 1.263268 BFGS: 2242 00:38:06 -112.726970 8.044282 BFGS: 2243 00:38:06 -115.707658 4.862237 BFGS: 2244 00:38:06 -114.865667 5.926387 BFGS: 2245 00:38:06 -115.497584 2.128674 BFGS: 2246 00:38:07 -115.615657 1.087271 BFGS: 2247 00:38:07 -115.534528 9.046256 BFGS: 2248 00:38:07 -115.623726 1.169146 BFGS: 2249 00:38:08 -115.630937 1.265996 BFGS: 2250 00:38:08 -112.724158 8.033001 BFGS: 2251 00:38:08 -115.707009 4.873780 BFGS: 2252 00:38:09 -114.867547 5.909980 BFGS: 2253 00:38:09 -115.497228 2.125034 BFGS: 2254 00:38:09 -115.615642 1.089091 BFGS: 2255 00:38:10 -115.530093 9.103068 BFGS: 2256 00:38:10 -115.623733 1.171343 BFGS: 2257 00:38:10 -115.630971 1.268664 BFGS: 2258 00:38:10 -112.721382 8.021743 BFGS: 2259 00:38:11 -115.706367 4.885224 BFGS: 2260 00:38:11 -114.869403 5.893756 BFGS: 2261 00:38:11 -115.496879 2.121422 BFGS: 2262 00:38:12 -115.615631 1.090861 BFGS: 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0.637278 BFGS: 6447 01:01:42 -115.099997 12.802741 BFGS: 6448 01:01:42 -115.689668 0.618415 BFGS: 6449 01:01:42 -115.766419 1.223974 BFGS: 6450 01:01:42 -115.691026 0.618401 BFGS: 6451 01:01:43 -115.691895 0.646926 BFGS: 6452 01:01:43 -113.329778 5.078836 BFGS: 6453 01:01:44 -115.771477 4.357541 BFGS: 6454 01:01:44 -114.294469 6.769073 BFGS: 6455 01:01:45 -115.564097 1.951553 BFGS: 6456 01:01:45 -115.673960 0.767546 BFGS: 6457 01:01:46 -115.736420 1.844650 BFGS: 6458 01:01:46 -115.682951 0.655367 BFGS: 6459 01:01:46 -115.688465 0.619261 BFGS: 6460 01:01:46 -114.531159 13.179765 BFGS: 6461 01:01:47 -115.762617 1.426130 BFGS: 6462 01:01:47 -115.676840 0.727175 BFGS: 6463 01:01:47 -115.683414 0.650384 BFGS: 6464 01:01:48 -115.319603 11.184566 BFGS: 6465 01:01:48 -115.687409 0.622287 BFGS: 6466 01:01:49 -115.690938 0.621038 BFGS: 6467 01:01:49 -113.960886 5.499080 BFGS: 6468 01:01:49 -115.705319 5.283188 BFGS: 6469 01:01:49 -114.401184 6.505615 BFGS: 6470 01:01:49 -115.550235 2.060367 BFGS: 6471 01:01:50 -115.672728 0.782376 BFGS: 6472 01:01:50 -115.742841 1.762319 BFGS: 6473 01:01:51 -115.681885 0.661998 BFGS: 6474 01:01:51 -115.687319 0.619683 BFGS: 6475 01:01:51 -114.784219 13.772746 BFGS: 6476 01:01:51 -115.692132 0.672480 BFGS: 6477 01:01:52 -115.759044 1.510895 BFGS: 6478 01:01:52 -115.766202 1.230219 BFGS: 6479 01:01:53 -115.682371 0.656594 BFGS: 6480 01:01:53 -115.686415 0.623792 BFGS: 6481 01:01:53 -114.844619 13.721356 BFGS: 6482 01:01:54 -115.691072 0.634037 BFGS: 6483 01:01:54 -115.762085 1.435951 BFGS: 6484 01:01:54 -115.692344 0.679239 BFGS: 6485 01:01:55 -115.766539 1.184820 BFGS: 6486 01:01:55 -115.692659 0.690262 BFGS: 6487 01:01:55 -115.692862 0.697413 BFGS: 6488 01:01:56 -113.562703 4.302698 BFGS: 6489 01:01:56 -115.693392 5.454913 BFGS: 6490 01:01:56 -114.326811 6.897152 BFGS: 6491 01:01:57 -115.539676 2.191853 BFGS: 6492 01:01:57 -115.669185 0.831662 BFGS: 6493 01:01:58 -115.751387 1.648744 BFGS: 6494 01:01:58 -115.679001 0.688402 BFGS: 6495 01:01:58 -115.684701 0.629577 BFGS: 6496 01:01:59 -114.450516 13.528700 BFGS: 6497 01:01:59 -115.691417 0.657187 BFGS: 6498 01:02:00 -115.755952 1.571865 BFGS: 6499 01:02:00 -115.766494 1.177885 BFGS: 6500 01:02:00 -115.682283 0.650290 BFGS: 6501 01:02:01 -115.686189 0.619700 BFGS: 6502 01:02:01 -114.002299 8.404733 BFGS: 6503 01:02:01 -115.768161 4.416851 BFGS: 6504 01:02:02 -114.218977 7.171629 BFGS: 6505 01:02:02 -115.559370 2.041070 BFGS: 6506 01:02:03 -115.670502 0.808817 BFGS: 6507 01:02:03 -115.747789 1.696288 BFGS: 6508 01:02:04 -115.679728 0.675573 BFGS: 6509 01:02:04 -115.685238 0.622037 BFGS: 6510 01:02:05 -114.403170 13.166304 BFGS: 6511 01:02:05 -115.692381 0.699798 BFGS: 6512 01:02:06 -115.751649 1.639053 BFGS: 6513 01:02:06 -115.764236 1.349535 BFGS: 6514 01:02:07 -115.676701 0.715340 BFGS: 6515 01:02:07 -115.682691 0.642233 BFGS: 6516 01:02:07 -115.010716 13.414859 BFGS: 6517 01:02:07 -115.686679 0.613370 BFGS: 6518 01:02:08 -115.690323 0.626676 BFGS: 6519 01:02:08 -113.264498 5.133167 BFGS: 6520 01:02:09 -115.771689 4.358976 BFGS: 6521 01:02:09 -114.210670 7.206385 BFGS: 6522 01:02:10 -115.561110 2.031198 BFGS: 6523 01:02:10 -115.670421 0.808373 BFGS: 6524 01:02:11 -115.748727 1.679246 BFGS: 6525 01:02:11 -115.679552 0.674880 BFGS: 6526 01:02:12 -115.684986 0.620870 BFGS: 6527 01:02:12 -114.463599 13.501898 BFGS: 6528 01:02:12 -115.691315 0.668192 BFGS: 6529 01:02:12 -115.756251 1.557133 BFGS: 6530 01:02:13 -115.766525 1.140031 BFGS: 6531 01:02:14 -115.683134 0.635218 BFGS: 6532 01:02:14 -115.686619 0.611436 BFGS: 6533 01:02:14 -113.951238 7.270932 BFGS: 6534 01:02:15 -115.731762 4.943409 BFGS: 6535 01:02:15 -114.280428 7.028658 BFGS: 6536 01:02:16 -115.550327 2.116740 BFGS: 6537 01:02:17 -115.669598 0.818865 BFGS: 6538 01:02:17 -115.752961 1.609201 BFGS: 6539 01:02:18 -115.678903 0.679389 BFGS: 6540 01:02:18 -115.684279 0.622132 BFGS: 6541 01:02:18 -114.690100 14.086481 BFGS: 6542 01:02:18 -115.688971 0.603639 BFGS: 6543 01:02:19 -115.765422 1.266480 BFGS: 6544 01:02:19 -115.690355 0.641574 BFGS: 6545 01:02:19 -115.691301 0.675040 BFGS: 6546 01:02:19 -113.225822 5.219999 BFGS: 6547 01:02:19 -115.762351 4.505114 BFGS: 6548 01:02:19 -114.203582 7.282855 BFGS: 6549 01:02:19 -115.557588 2.074482 BFGS: 6550 01:02:20 -115.669326 0.821581 BFGS: 6551 01:02:20 -115.753300 1.601803 BFGS: 6552 01:02:20 -115.678527 0.681058 BFGS: 6553 01:02:20 -115.683883 0.622268 BFGS: 6554 01:02:20 -114.572471 14.014103 BFGS: 6555 01:02:20 -115.689042 0.603275 BFGS: 6556 01:02:20 -115.764004 1.342904 BFGS: 6557 01:02:20 -115.690493 0.653094 BFGS: 6558 01:02:21 -115.691513 0.689315 BFGS: 6559 01:02:21 -113.724619 4.993944 BFGS: 6560 01:02:21 -115.661146 5.853379 BFGS: 6561 01:02:22 -114.330061 7.005202 BFGS: 6562 01:02:22 -115.534586 2.265521 BFGS: 6563 01:02:22 -115.667089 0.855641 BFGS: 6564 01:02:22 -115.760693 1.446951 BFGS: 6565 01:02:22 -115.677042 0.696924 BFGS: 6566 01:02:22 -115.682476 0.629982 BFGS: 6567 01:02:22 -114.757087 14.224927 BFGS: 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-113.243400 4.337482 BFGS: 6593 01:02:31 -115.739432 4.839310 BFGS: 6594 01:02:31 -114.189538 7.441313 BFGS: 6595 01:02:32 -115.550015 2.168051 BFGS: 6596 01:02:32 -115.667078 0.851869 BFGS: 6597 01:02:33 -115.761808 1.398812 BFGS: 6598 01:02:33 -115.676652 0.693866 BFGS: 6599 01:02:33 -115.681884 0.626726 BFGS: 6600 01:02:34 -114.769814 14.246374 BFGS: 6601 01:02:34 -115.685729 0.599097 BFGS: 6602 01:02:35 -115.689320 0.645363 BFGS: 6603 01:02:35 -113.240919 4.370220 BFGS: 6604 01:02:35 -115.746660 4.735511 BFGS: 6605 01:02:36 -114.167008 7.523671 BFGS: 6606 01:02:36 -115.552116 2.158111 BFGS: 6607 01:02:37 -115.666875 0.853789 BFGS: 6608 01:02:37 -115.762748 1.360154 BFGS: 6609 01:02:38 -115.676452 0.693654 BFGS: 6610 01:02:38 -115.681636 0.625939 BFGS: 6611 01:02:39 -114.785623 14.235586 BFGS: 6612 01:02:39 -115.685345 0.598232 BFGS: 6613 01:02:40 -115.688811 0.635612 BFGS: 6614 01:02:40 -113.230753 4.399718 BFGS: 6615 01:02:40 -115.749590 4.692400 BFGS: 6616 01:02:40 -114.149641 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-115.477025 9.624404 BFGS: 7542 01:07:34 -115.766845 1.317160 BFGS: 7543 01:07:34 -115.687786 0.587419 BFGS: 7544 01:07:35 -115.690162 0.581235 BFGS: 7545 01:07:35 -115.454372 9.873593 BFGS: 7546 01:07:35 -115.767769 1.056833 BFGS: 7547 01:07:36 -115.688757 0.584184 BFGS: 7548 01:07:36 -115.690917 0.592586 BFGS: 7549 01:07:36 -115.480453 9.586236 BFGS: 7550 01:07:36 -115.766608 1.340326 BFGS: 7551 01:07:36 -115.687787 0.587413 BFGS: 7552 01:07:37 -115.690183 0.581170 BFGS: 7553 01:07:37 -115.453398 9.884405 BFGS: 7554 01:07:37 -115.767744 1.088741 BFGS: 7555 01:07:37 -115.688588 0.584662 BFGS: 7556 01:07:38 -115.690776 0.590128 BFGS: 7557 01:07:38 -115.475302 9.644342 BFGS: 7558 01:07:38 -115.766840 1.317874 BFGS: 7559 01:07:38 -115.687787 0.587405 BFGS: 7560 01:07:39 -115.690165 0.581155 BFGS: 7561 01:07:39 -115.452346 9.896118 BFGS: 7562 01:07:39 -115.767768 1.058954 BFGS: 7563 01:07:40 -115.688748 0.584172 BFGS: 7564 01:07:40 -115.690909 0.592288 BFGS: 7565 01:07:40 -115.478420 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-115.766670 1.335306 BFGS: 7615 01:07:58 -115.687791 0.587330 BFGS: 7616 01:07:58 -115.690183 0.580840 BFGS: 7617 01:07:58 -115.445316 9.973759 BFGS: 7618 01:07:58 -115.767750 1.084083 BFGS: 7619 01:07:59 -115.688620 0.584402 BFGS: 7620 01:07:59 -115.690804 0.589941 BFGS: 7621 01:08:00 -115.468848 9.718625 BFGS: 7622 01:08:00 -115.766802 1.322481 BFGS: 7623 01:08:00 -115.687792 0.587313 BFGS: 7624 01:08:01 -115.690173 0.580810 BFGS: 7625 01:08:01 -115.444303 9.984907 BFGS: 7626 01:08:01 -115.767763 1.068062 BFGS: 7627 01:08:02 -115.688706 0.584113 BFGS: 7628 01:08:02 -115.690876 0.591070 BFGS: 7629 01:08:02 -115.470215 9.703833 BFGS: 7630 01:08:03 -115.766685 1.334030 BFGS: 7631 01:08:03 -115.687793 0.587300 BFGS: 7632 01:08:03 -115.690183 0.580751 BFGS: 7633 01:08:03 -115.443318 9.995705 BFGS: 7634 01:08:04 -115.767751 1.082993 BFGS: 7635 01:08:04 -115.688628 0.584330 BFGS: 7636 01:08:04 -115.690811 0.589893 BFGS: 7637 01:08:04 -115.467248 9.736915 BFGS: 7638 01:08:04 -115.766793 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01:08:19 -115.687797 0.587168 BFGS: 7688 01:08:19 -115.690181 0.580427 BFGS: 7689 01:08:19 -115.436392 10.071318 BFGS: 7690 01:08:20 -115.767759 1.075330 BFGS: 7691 01:08:20 -115.688674 0.583989 BFGS: 7692 01:08:21 -115.690850 0.590023 BFGS: 7693 01:08:21 -115.462281 9.793650 BFGS: 7694 01:08:21 -115.766735 1.329879 BFGS: 7695 01:08:21 -115.687798 0.587147 BFGS: 7696 01:08:22 -115.690184 0.580372 BFGS: 7697 01:08:22 -115.435412 10.081957 BFGS: 7698 01:08:22 -115.767755 1.080406 BFGS: 7699 01:08:23 -115.688648 0.584041 BFGS: 7700 01:08:23 -115.690829 0.589585 BFGS: 7701 01:08:23 -115.460683 9.811420 BFGS: 7702 01:08:24 -115.766771 1.326361 BFGS: 7703 01:08:24 -115.687798 0.587123 BFGS: 7704 01:08:25 -115.690182 0.580325 BFGS: 7705 01:08:25 -115.434433 10.092577 BFGS: 7706 01:08:26 -115.767758 1.076630 BFGS: 7707 01:08:26 -115.688669 0.583943 BFGS: 7708 01:08:27 -115.690846 0.589805 BFGS: 7709 01:08:27 -115.460378 9.815062 BFGS: 7710 01:08:28 -115.766743 1.329173 BFGS: 7711 01:08:29 -115.687799 0.587101 BFGS: 7712 01:08:29 -115.690185 0.580271 BFGS: 7713 01:08:29 -115.433456 10.103160 BFGS: 7714 01:08:30 -115.767755 1.080240 BFGS: 7715 01:08:30 -115.688650 0.583970 BFGS: 7716 01:08:30 -115.690831 0.589477 BFGS: 7717 01:08:31 -115.458991 9.830478 BFGS: 7718 01:08:31 -115.766769 1.326697 BFGS: 7719 01:08:31 -115.687800 0.587076 BFGS: 7720 01:08:31 -115.690183 0.580222 BFGS: 7721 01:08:32 -115.432482 10.113706 BFGS: 7722 01:08:32 -115.767757 1.077725 BFGS: 7723 01:08:32 -115.688664 0.583891 BFGS: 7724 01:08:32 -115.690842 0.589603 BFGS: 7725 01:08:33 -115.458507 9.836049 BFGS: 7726 01:08:33 -115.766750 1.328604 BFGS: 7727 01:08:33 -115.687800 0.587051 BFGS: 7728 01:08:34 -115.690185 0.580168 BFGS: 7729 01:08:34 -115.431508 10.124230 BFGS: 7730 01:08:34 -115.767755 1.080231 BFGS: 7731 01:08:34 -115.688652 0.583898 BFGS: 7732 01:08:34 -115.690832 0.589358 BFGS: 7733 01:08:35 -115.457282 9.849666 BFGS: 7734 01:08:35 -115.766768 1.326912 BFGS: 7735 01:08:35 -115.687801 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-115.340543 11.070827 BFGS: 8578 01:13:00 -115.767777 1.077830 BFGS: 8579 01:13:00 -115.688727 0.576600 BFGS: 8580 01:13:00 -115.690897 0.585172 BFGS: 8581 01:13:00 -115.378559 10.703549 BFGS: 8582 01:13:00 -115.766765 1.332950 BFGS: 8583 01:13:00 -115.687858 0.580488 BFGS: 8584 01:13:01 -115.690235 0.574153 BFGS: 8585 01:13:01 -115.339820 11.077894 BFGS: 8586 01:13:01 -115.767777 1.077544 BFGS: 8587 01:13:01 -115.688729 0.576497 BFGS: 8588 01:13:02 -115.690899 0.585165 BFGS: 8589 01:13:02 -115.377999 10.709316 BFGS: 8590 01:13:03 -115.766764 1.333149 BFGS: 8591 01:13:03 -115.687858 0.580396 BFGS: 8592 01:13:03 -115.690236 0.574126 BFGS: 8593 01:13:03 -115.339101 11.084925 BFGS: 8594 01:13:03 -115.767778 1.077323 BFGS: 8595 01:13:03 -115.688731 0.576395 BFGS: 8596 01:13:04 -115.690901 0.585154 BFGS: 8597 01:13:04 -115.377427 10.715189 BFGS: 8598 01:13:05 -115.766763 1.333301 BFGS: 8599 01:13:05 -115.687859 0.580303 BFGS: 8600 01:13:06 -115.690237 0.574100 BFGS: 8601 01:13:06 -115.338384 11.091927 BFGS: 8602 01:13:06 -115.767779 1.077036 BFGS: 8603 01:13:07 -115.688733 0.576291 BFGS: 8604 01:13:07 -115.690902 0.585147 BFGS: 8605 01:13:08 -115.376872 10.720891 BFGS: 8606 01:13:08 -115.766762 1.333499 BFGS: 8607 01:13:09 -115.687859 0.580209 BFGS: 8608 01:13:09 -115.690237 0.574074 BFGS: 8609 01:13:10 -115.337670 11.098893 BFGS: 8610 01:13:10 -115.767779 1.076806 BFGS: 8611 01:13:10 -115.688735 0.576188 BFGS: 8612 01:13:10 -115.690904 0.585137 BFGS: 8613 01:13:11 -115.376308 10.726683 BFGS: 8614 01:13:11 -115.766761 1.333656 BFGS: 8615 01:13:12 -115.687860 0.580115 BFGS: 8616 01:13:12 -115.690238 0.574047 BFGS: 8617 01:13:12 -115.336958 11.105830 BFGS: 8618 01:13:13 -115.767780 1.076516 BFGS: 8619 01:13:13 -115.688737 0.576083 BFGS: 8620 01:13:14 -115.690906 0.585131 BFGS: 8621 01:13:14 -115.375759 10.732318 BFGS: 8622 01:13:14 -115.766760 1.333855 BFGS: 8623 01:13:15 -115.687861 0.580020 BFGS: 8624 01:13:15 -115.690238 0.574022 BFGS: 8625 01:13:15 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BFGS: 9756 01:19:09 -115.689416 0.555637 BFGS: 9757 01:19:09 -115.691919 0.598010 BFGS: 9758 01:19:09 -115.389497 10.618916 BFGS: 9759 01:19:09 -115.765514 1.425523 BFGS: 9760 01:19:10 -115.688211 0.557905 BFGS: 9761 01:19:10 -115.690583 0.575042 BFGS: 9762 01:19:10 -115.332591 11.170980 BFGS: 9763 01:19:11 -115.767796 1.155932 BFGS: 9764 01:19:11 -115.688474 0.556759 BFGS: 9765 01:19:11 -115.690650 0.576163 BFGS: 9766 01:19:11 -115.342619 11.076707 BFGS: 9767 01:19:12 -115.767700 1.195609 BFGS: 9768 01:19:12 -115.688314 0.557447 BFGS: 9769 01:19:12 -115.690520 0.573958 BFGS: 9770 01:19:12 -115.332303 11.174289 BFGS: 9771 01:19:12 -115.767888 1.094096 BFGS: 9772 01:19:12 -115.688775 0.555527 BFGS: 9773 01:19:13 -115.690904 0.580448 BFGS: 9774 01:19:13 -115.353280 10.975358 BFGS: 9775 01:19:13 -115.767299 1.282745 BFGS: 9776 01:19:13 -115.688063 0.558587 BFGS: 9777 01:19:13 -115.690335 0.570843 BFGS: 9778 01:19:14 -115.315093 11.334503 BFGS: 9779 01:19:14 -115.693907 0.633290 BFGS: 9780 01:19:14 -115.761586 1.570193 BFGS: 9781 01:19:15 -115.766235 1.384965 BFGS: 9782 01:19:15 -115.681507 0.614440 BFGS: 9783 01:19:15 -115.685705 0.572963 BFGS: 9784 01:19:15 -114.463338 15.536199 BFGS: 9785 01:19:15 -115.689794 0.561762 BFGS: 9786 01:19:16 -115.767679 1.201316 BFGS: 9787 01:19:16 -115.691479 0.590247 BFGS: 9788 01:19:16 -115.692552 0.609041 BFGS: 9789 01:19:17 -115.457494 9.897703 BFGS: 9790 01:19:17 -115.764378 1.477528 BFGS: 9791 01:19:18 -115.688496 0.556055 BFGS: 9792 01:19:18 -115.690915 0.580571 BFGS: 9793 01:19:18 -115.349188 11.013116 BFGS: 9794 01:19:19 -115.767291 1.283442 BFGS: 9795 01:19:19 -115.688063 0.557978 BFGS: 9796 01:19:19 -115.690331 0.570694 BFGS: 9797 01:19:19 -115.322821 11.261791 BFGS: 9798 01:19:20 -115.693891 0.633005 BFGS: 9799 01:19:20 -115.761632 1.568540 BFGS: 9800 01:19:20 -115.766269 1.382318 BFGS: 9801 01:19:20 -115.681595 0.612561 BFGS: 9802 01:19:20 -115.685759 0.571868 BFGS: 9803 01:19:21 -114.504122 15.501774 BFGS: 9804 01:19:21 -115.689757 0.561065 BFGS: 9805 01:19:21 -115.767883 1.098213 BFGS: 9806 01:19:22 -115.691505 0.590662 BFGS: 9807 01:19:22 -115.692577 0.609445 BFGS: 9808 01:19:22 -115.461086 9.857954 BFGS: 9809 01:19:23 -115.764342 1.478846 BFGS: 9810 01:19:23 -115.688508 0.555505 BFGS: 9811 01:19:23 -115.690925 0.580687 BFGS: 9812 01:19:24 -115.353571 10.970430 BFGS: 9813 01:19:24 -115.767289 1.283980 BFGS: 9814 01:19:25 -115.688065 0.557459 BFGS: 9815 01:19:25 -115.690331 0.570629 BFGS: 9816 01:19:25 -115.326741 11.224725 BFGS: 9817 01:19:26 -115.693885 0.632869 BFGS: 9818 01:19:26 -115.761657 1.567829 BFGS: 9819 01:19:26 -115.766288 1.381092 BFGS: 9820 01:19:27 -115.681642 0.611378 BFGS: 9821 01:19:27 -115.685788 0.571096 BFGS: 9822 01:19:28 -114.524789 15.477832 BFGS: 9823 01:19:28 -115.689742 0.560762 BFGS: 9824 01:19:28 -115.767969 0.879686 BFGS: 9825 01:19:28 -115.691739 0.594673 BFGS: 9826 01:19:28 -115.692835 0.614002 BFGS: 9827 01:19:29 -115.467999 9.781760 BFGS: 9828 01:19:29 -115.763860 1.497275 BFGS: 9829 01:19:29 -115.688651 0.554480 BFGS: 9830 01:19:29 -115.691082 0.583319 BFGS: 9831 01:19:30 -115.362192 10.886930 BFGS: 9832 01:19:30 -115.767039 1.316049 BFGS: 9833 01:19:31 -115.688031 0.557160 BFGS: 9834 01:19:31 -115.690318 0.570349 BFGS: 9835 01:19:32 -115.326923 11.222773 BFGS: 9836 01:19:32 -115.693868 0.632518 BFGS: 9837 01:19:33 -115.761701 1.566726 BFGS: 9838 01:19:33 -115.766325 1.378736 BFGS: 9839 01:19:33 -115.681733 0.609786 BFGS: 9840 01:19:34 -115.685851 0.570147 BFGS: 9841 01:19:34 -114.551385 15.440949 BFGS: 9842 01:19:35 -115.689759 0.560980 BFGS: 9843 01:19:35 -115.693992 0.634865 BFGS: 9844 01:19:35 -115.401352 10.487746 BFGS: 9845 01:19:35 -115.761511 1.571116 BFGS: 9846 01:19:36 -115.689404 0.555131 BFGS: 9847 01:19:36 -115.691900 0.597393 BFGS: 9848 01:19:36 -115.389477 10.620012 BFGS: 9849 01:19:37 -115.765597 1.422464 BFGS: 9850 01:19:37 -115.688209 0.555890 BFGS: 9851 01:19:38 -115.690574 0.574584 BFGS: 9852 01:19:38 -115.332843 11.169522 BFGS: 9853 01:19:38 -115.767853 1.129873 BFGS: 9854 01:19:39 -115.688612 0.554179 BFGS: 9855 01:19:39 -115.690763 0.577782 BFGS: 9856 01:19:39 -115.349932 11.007874 BFGS: 9857 01:19:39 -115.767572 1.234697 BFGS: 9858 01:19:40 -115.688195 0.555948 BFGS: 9859 01:19:40 -115.690425 0.572067 BFGS: 9860 01:19:40 -115.326697 11.227540 BFGS: 9861 01:19:40 -115.693984 0.634507 BFGS: 9862 01:19:40 -115.761478 1.573530 BFGS: 9863 01:19:40 -115.766139 1.391996 BFGS: 9864 01:19:41 -115.681293 0.614812 BFGS: 9865 01:19:41 -115.685539 0.572082 BFGS: 9866 01:19:41 -114.411767 15.555982 BFGS: 9867 01:19:42 -115.689703 0.559948 BFGS: 9868 01:19:42 -115.767702 1.196620 BFGS: 9869 01:19:42 -115.691419 0.588970 BFGS: 9870 01:19:42 -115.692514 0.608160 BFGS: 9871 01:19:43 -115.458859 9.883630 BFGS: 9872 01:19:43 -115.764490 1.473284 BFGS: 9873 01:19:43 -115.688476 0.554126 BFGS: 9874 01:19:44 -115.690883 0.579765 BFGS: 9875 01:19:44 -115.351878 10.988134 BFGS: 9876 01:19:44 -115.767390 1.269404 BFGS: 9877 01:19:45 -115.688103 0.555752 BFGS: 9878 01:19:45 -115.690353 0.570792 BFGS: 9879 01:19:45 -115.328787 11.207051 BFGS: 9880 01:19:46 -115.693898 0.632955 BFGS: 9881 01:19:46 -115.761659 1.568023 BFGS: 9882 01:19:47 -115.766289 1.381513 BFGS: 9883 01:19:47 -115.681651 0.609628 BFGS: 9884 01:19:48 -115.685789 0.569487 BFGS: 9885 01:19:48 -114.522769 15.481355 BFGS: 9886 01:19:48 -115.689734 0.560399 BFGS: 9887 01:19:48 -115.694012 0.635136 BFGS: 9888 01:19:49 -115.400311 10.499640 BFGS: 9889 01:19:49 -115.761484 1.571809 BFGS: 9890 01:19:49 -115.689416 0.555149 BFGS: 9891 01:19:50 -115.691907 0.597393 BFGS: 9892 01:19:50 -115.389871 10.617366 BFGS: 9893 01:19:50 -115.765603 1.422155 BFGS: 9894 01:19:50 -115.688213 0.554761 BFGS: 9895 01:19:51 -115.690573 0.574411 BFGS: 9896 01:19:51 -115.333005 11.169306 BFGS: 9897 01:19:51 -115.767875 1.116736 BFGS: 9898 01:19:51 -115.688679 0.552817 BFGS: 9899 01:19:52 -115.690816 0.578524 BFGS: 9900 01:19:52 -115.353397 10.975835 BFGS: 9901 01:19:52 -115.767510 1.248477 BFGS: 9902 01:19:52 -115.688160 0.554988 BFGS: 9903 01:19:53 -115.690396 0.571408 BFGS: 9904 01:19:53 -115.325217 11.242476 BFGS: 9905 01:19:53 -115.693943 0.633678 BFGS: 9906 01:19:54 -115.761573 1.570823 BFGS: 9907 01:19:54 -115.766220 1.386736 BFGS: 9908 01:19:54 -115.681487 0.611216 BFGS: 9909 01:19:54 -115.685673 0.569867 BFGS: 9910 01:19:55 -114.460819 15.539171 BFGS: 9911 01:19:55 -115.689732 0.560269 BFGS: 9912 01:19:55 -115.767843 1.136733 BFGS: 9913 01:19:55 -115.691463 0.589589 BFGS: 9914 01:19:56 -115.692543 0.608540 BFGS: 9915 01:19:56 -115.460559 9.865848 BFGS: 9916 01:19:56 -115.764455 1.474863 BFGS: 9917 01:19:56 -115.688491 0.552998 BFGS: 9918 01:19:56 -115.690895 0.579820 BFGS: 9919 01:19:56 -115.353154 10.976686 BFGS: 9920 01:19:57 -115.767392 1.269767 BFGS: 9921 01:19:57 -115.688109 0.554649 BFGS: 9922 01:19:57 -115.690355 0.570660 BFGS: 9923 01:19:57 -115.329690 11.199394 BFGS: 9924 01:19:57 -115.693892 0.632732 BFGS: 9925 01:19:57 -115.761689 1.567317 BFGS: 9926 01:19:57 -115.766314 1.380073 BFGS: 9927 01:19:58 -115.681717 0.607692 BFGS: 9928 01:19:58 -115.685831 0.568046 BFGS: 9929 01:19:58 -114.537324 15.463182 BFGS: 9930 01:19:58 -115.689744 0.560401 BFGS: 9931 01:19:59 -115.693985 0.634543 BFGS: 9932 01:19:59 -115.401327 10.490035 BFGS: 9933 01:19:59 -115.761554 1.570041 BFGS: 9934 01:19:59 -115.689397 0.554673 BFGS: 9935 01:20:00 -115.691883 0.596825 BFGS: 9936 01:20:00 -115.389834 10.618398 BFGS: 9937 01:20:00 -115.765669 1.418897 BFGS: 9938 01:20:00 -115.688205 0.553734 BFGS: 9939 01:20:00 -115.690558 0.574005 BFGS: 9940 01:20:00 -115.333243 11.167736 BFGS: 9941 01:20:00 -115.767915 1.083023 BFGS: 9942 01:20:01 -115.688852 0.551119 BFGS: 9943 01:20:01 -115.690959 0.580807 BFGS: 9944 01:20:01 -115.362303 10.890408 BFGS: 9945 01:20:01 -115.767300 1.284849 BFGS: 9946 01:20:01 -115.688085 0.554266 BFGS: 9947 01:20:02 -115.690343 0.570352 BFGS: 9948 01:20:02 -115.322041 11.272569 BFGS: 9949 01:20:02 -115.693880 0.632417 BFGS: 9950 01:20:02 -115.761714 1.567073 BFGS: 9951 01:20:03 -115.766341 1.378842 BFGS: 9952 01:20:03 -115.681779 0.606598 BFGS: 9953 01:20:04 -115.685880 0.567228 BFGS: 9954 01:20:04 -114.534726 15.468117 BFGS: 9955 01:20:04 -115.689806 0.561328 BFGS: 9956 01:20:05 -115.767961 0.999916 BFGS: 9957 01:20:05 -115.691628 0.592308 BFGS: 9958 01:20:06 -115.692698 0.611159 BFGS: 9959 01:20:06 -115.464966 9.817910 BFGS: 9960 01:20:06 -115.764180 1.486224 BFGS: 9961 01:20:07 -115.688576 0.551664 BFGS: 9962 01:20:07 -115.690987 0.581231 BFGS: 9963 01:20:07 -115.357479 10.935418 BFGS: 9964 01:20:07 -115.767262 1.290399 BFGS: 9965 01:20:07 -115.688078 0.553785 BFGS: 9966 01:20:07 -115.690337 0.570188 BFGS: 9967 01:20:07 -115.328328 11.212497 BFGS: 9968 01:20:08 -115.693867 0.632150 BFGS: 9969 01:20:08 -115.761756 1.565910 BFGS: 9970 01:20:08 -115.766372 1.376698 BFGS: 9971 01:20:08 -115.681858 0.605011 BFGS: 9972 01:20:09 -115.685931 0.566298 BFGS: 9973 01:20:09 -114.570213 15.413253 BFGS: 9974 01:20:10 -115.689790 0.561007 BFGS: 9975 01:20:10 -115.693969 0.634096 BFGS: 9976 01:20:10 -115.402959 10.473793 BFGS: 9977 01:20:11 -115.761609 1.569110 BFGS: 9978 01:20:11 -115.689386 0.554338 BFGS: 9979 01:20:11 -115.691868 0.596424 BFGS: 9980 01:20:12 -115.389473 10.622324 BFGS: 9981 01:20:12 -115.765716 1.417037 BFGS: 9982 01:20:12 -115.688202 0.552767 BFGS: 9983 01:20:13 -115.690552 0.573743 BFGS: 9984 01:20:13 -115.333051 11.169853 BFGS: 9985 01:20:13 -115.767942 1.054115 BFGS: 9986 01:20:13 -115.689010 0.549587 BFGS: 9987 01:20:14 -115.691091 0.582914 BFGS: 9988 01:20:14 -115.369511 10.820401 BFGS: 9989 01:20:15 -115.767101 1.311711 BFGS: 9990 01:20:15 -115.688058 0.553410 BFGS: 9991 01:20:16 -115.690332 0.570028 BFGS: 9992 01:20:16 -115.320712 11.285165 BFGS: 9993 01:20:16 -115.693866 0.632011 BFGS: 9994 01:20:16 -115.761761 1.566315 BFGS: 9995 01:20:17 -115.766382 1.376708 BFGS: 9996 01:20:17 -115.681880 0.604441 BFGS: 9997 01:20:17 -115.685952 0.565723 BFGS: 9998 01:20:17 -114.557511 15.435517 BFGS: 9999 01:20:18 -115.689839 0.561712 BFGS: 10000 01:20:18 -115.767988 0.851461 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.5737515848416045 eV/Angstrom Maximum stress component: 0.09484165416286204 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 1.30657714e-01] [7.50000000e-01 7.50000000e-01 1.30657714e-01] [7.50000000e-01 2.50000000e-01 8.69342286e-01] [2.50000000e-01 7.50000000e-01 8.69342286e-01] [7.50000000e-01 7.50000000e-01 8.69342286e-01] [2.50000000e-01 2.50000000e-01 8.69342286e-01] [2.50000000e-01 7.50000000e-01 1.30657714e-01] [7.50000000e-01 2.50000000e-01 1.30657714e-01] [9.03851199e-17 1.35479421e-01 7.59339071e-01] [9.03851199e-17 8.64520579e-01 7.59339071e-01] [9.03851199e-17 1.35479421e-01 2.40660929e-01] [9.03851199e-17 8.64520579e-01 2.40660929e-01] [5.00000000e-01 6.35479421e-01 7.59339071e-01] [5.00000000e-01 3.64520579e-01 7.59339071e-01] [5.00000000e-01 6.35479421e-01 2.40660929e-01] [5.00000000e-01 3.64520579e-01 2.40660929e-01]] cellpar = Cell([[4.88650273415944, 1.852515079159525e-35, 0.0], [8.045425303107884e-36, 5.355896571192709, 0.0], [0.0, 0.0, 5.458582917994853]]) forces = [[-2.09699541e-27 -2.70403675e-28 -5.73751585e-01] [-2.96046411e-27 2.70403675e-27 -5.73751585e-01] [-2.22034808e-27 -5.40807349e-28 5.73751585e-01] [ 3.24952140e-63 2.16322940e-27 5.73751585e-01] [ 2.96046411e-27 -5.40807349e-28 5.73751585e-01] [-1.48023205e-27 -7.77410565e-28 5.73751585e-01] [-3.24952140e-63 -2.16322940e-27 -5.73751585e-01] [-2.09699541e-27 1.67312274e-27 -5.73751585e-01] [ 1.68318693e-38 1.12050945e-02 5.20193043e-01] [-3.94728547e-27 -1.12050945e-02 5.20193043e-01] [ 1.68318693e-38 1.12050945e-02 -5.20193043e-01] [-1.68318693e-38 -1.12050945e-02 -5.20193043e-01] [ 1.68318693e-38 1.12050945e-02 5.20193043e-01] [-7.89457095e-27 -1.12050945e-02 5.20193043e-01] [ 1.68318693e-38 1.12050945e-02 -5.20193043e-01] [-1.68318693e-38 -1.12050945e-02 -5.20193043e-01]] stress = [ 9.48416542e-02 4.85617314e-02 5.79038349e-02 0.00000000e+00 0.00000000e+00 -5.48322484e-38] energy per atom = -7.137822987840743 =============================================== 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