element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 12:50:45 -36.213408 14.945548 BFGS: 1 12:50:46 -40.299276 13.698689 BFGS: 2 12:50:46 -44.402791 11.454611 BFGS: 3 12:50:46 -47.389088 9.447637 BFGS: 4 12:50:47 -49.746729 7.916145 BFGS: 5 12:50:47 -52.089438 6.131938 BFGS: 6 12:50:47 -54.413270 5.637794 BFGS: 7 12:50:48 -56.548966 6.598451 BFGS: 8 12:50:48 -58.105871 5.017634 BFGS: 9 12:50:48 -58.480699 1.741785 BFGS: 10 12:50:49 -58.543835 1.713837 BFGS: 11 12:50:49 -58.768504 1.601162 BFGS: 12 12:50:49 -58.888800 1.067620 BFGS: 13 12:50:49 -59.046464 1.103023 BFGS: 14 12:50:50 -59.204459 1.052012 BFGS: 15 12:50:50 -59.365984 1.021284 BFGS: 16 12:50:50 -59.526370 1.005305 BFGS: 17 12:50:51 -59.684168 0.991323 BFGS: 18 12:50:51 -59.838486 0.976604 BFGS: 19 12:50:52 -59.988834 0.961310 BFGS: 20 12:50:52 -60.135040 0.945871 BFGS: 21 12:50:52 -60.275835 0.930562 BFGS: 22 12:50:53 -60.411588 0.915431 BFGS: 23 12:50:53 -60.542720 0.900576 BFGS: 24 12:50:53 -60.669648 0.886010 BFGS: 25 12:50:54 -60.792773 0.871731 BFGS: 26 12:50:54 -60.912471 0.857718 BFGS: 27 12:50:54 -61.029094 0.843953 BFGS: 28 12:50:54 -61.142966 0.830417 BFGS: 29 12:50:54 -61.254385 0.817095 BFGS: 30 12:50:55 -61.363618 0.803973 BFGS: 31 12:50:55 -61.470908 0.791042 BFGS: 32 12:50:55 -61.576468 0.778293 BFGS: 33 12:50:55 -61.680491 0.765718 BFGS: 34 12:50:56 -61.783146 0.753310 BFGS: 35 12:50:56 -61.884423 0.741016 BFGS: 36 12:50:56 -61.963491 1.178097 BFGS: 37 12:50:56 -62.082347 1.443742 BFGS: 38 12:50:57 -62.185862 1.598403 BFGS: 39 12:50:57 -62.295622 1.681175 BFGS: 40 12:50:57 -62.407087 1.738760 BFGS: 41 12:50:58 -62.519334 1.783195 BFGS: 42 12:50:58 -62.632067 1.818931 BFGS: 43 12:50:58 -62.745227 1.863919 BFGS: 44 12:50:58 -62.860771 1.897006 BFGS: 45 12:50:58 -62.977823 1.919159 BFGS: 46 12:50:59 -63.095555 1.933926 BFGS: 47 12:50:59 -63.213499 1.943294 BFGS: 48 12:50:59 -63.331376 1.948447 BFGS: 49 12:50:59 -63.449004 1.950132 BFGS: 50 12:50:59 -63.566252 1.948853 BFGS: 51 12:50:59 -63.683017 1.944970 BFGS: 52 12:51:00 -63.799213 1.938762 BFGS: 53 12:51:00 -63.914762 1.930455 BFGS: 54 12:51:00 -64.029593 1.920245 BFGS: 55 12:51:00 -64.143642 1.908302 BFGS: 56 12:51:00 -64.256848 1.894782 BFGS: 57 12:51:00 -64.369156 1.879828 BFGS: 58 12:51:01 -64.480517 1.863568 BFGS: 59 12:51:01 -64.590884 1.846121 BFGS: 60 12:51:01 -64.700218 1.827598 BFGS: 61 12:51:01 -64.808482 1.808096 BFGS: 62 12:51:01 -64.915644 1.787708 BFGS: 63 12:51:02 -65.021677 1.766516 BFGS: 64 12:51:02 -65.126555 1.744596 BFGS: 65 12:51:02 -65.230257 1.722016 BFGS: 66 12:51:02 -65.332764 1.698841 BFGS: 67 12:51:02 -65.434059 1.675126 BFGS: 68 12:51:02 -65.534129 1.650925 BFGS: 69 12:51:02 -65.632961 1.626286 BFGS: 70 12:51:03 -65.730544 1.601252 BFGS: 71 12:51:03 -65.826870 1.575864 BFGS: 72 12:51:03 -65.921929 1.550158 BFGS: 73 12:51:03 -66.015715 1.524170 BFGS: 74 12:51:04 -66.108222 1.497930 BFGS: 75 12:51:04 -66.199445 1.471466 BFGS: 76 12:51:04 -66.289378 1.444806 BFGS: 77 12:51:04 -66.378018 1.417974 BFGS: 78 12:51:04 -66.465360 1.390992 BFGS: 79 12:51:04 -66.551402 1.363881 BFGS: 80 12:51:05 -66.632923 1.057062 BFGS: 81 12:51:05 -66.688459 1.041034 BFGS: 82 12:51:05 -66.731414 1.258960 BFGS: 83 12:51:05 -66.771577 1.462695 BFGS: 84 12:51:05 -66.811233 1.632684 BFGS: 85 12:51:05 -66.851272 1.773909 BFGS: 86 12:51:06 -66.891929 1.888471 BFGS: 87 12:51:06 -66.927593 1.969832 BFGS: 88 12:51:06 -66.961521 2.028642 BFGS: 89 12:51:06 -66.997367 2.065680 BFGS: 90 12:51:06 -67.036450 2.083479 BFGS: 91 12:51:07 -67.079070 2.084213 BFGS: 92 12:51:07 -67.125134 2.069427 BFGS: 93 12:51:07 -67.174390 2.040159 BFGS: 94 12:51:07 -67.226508 1.997089 BFGS: 95 12:51:07 -67.281103 1.940668 BFGS: 96 12:51:07 -67.337732 1.871196 BFGS: 97 12:51:08 -67.395902 1.788902 BFGS: 98 12:51:08 -67.455061 1.693990 BFGS: 99 12:51:08 -67.514605 1.586689 BFGS: 100 12:51:08 -67.573890 1.467287 BFGS: 101 12:51:08 -67.632241 1.336160 BFGS: 102 12:51:09 -67.688925 1.204397 BFGS: 103 12:51:09 -67.745496 1.202996 BFGS: 104 12:51:09 -67.813489 1.338027 BFGS: 105 12:51:09 -67.869165 0.986778 BFGS: 106 12:51:09 -67.928340 0.673643 BFGS: 107 12:51:09 -67.981886 0.530848 BFGS: 108 12:51:10 -68.030622 0.477893 BFGS: 109 12:51:10 -68.075484 0.427550 BFGS: 110 12:51:10 -68.117102 0.381379 BFGS: 111 12:51:10 -68.155938 0.340194 BFGS: 112 12:51:10 -68.192356 0.304338 BFGS: 113 12:51:11 -68.226654 0.273805 BFGS: 114 12:51:11 -68.259080 0.248309 BFGS: 115 12:51:11 -68.289848 0.227356 BFGS: 116 12:51:11 -68.319138 0.210315 BFGS: 117 12:51:11 -68.347103 0.196499 BFGS: 118 12:51:11 -68.373875 0.188707 BFGS: 119 12:51:12 -68.399564 0.189692 BFGS: 120 12:51:12 -68.424263 0.188414 BFGS: 121 12:51:12 -68.448050 0.185377 BFGS: 122 12:51:12 -68.470991 0.180969 BFGS: 123 12:51:12 -68.493141 0.175486 BFGS: 124 12:51:13 -68.514545 0.169160 BFGS: 125 12:51:13 -68.535239 0.162168 BFGS: 126 12:51:13 -68.555253 0.154650 BFGS: 127 12:51:13 -68.574610 0.146715 BFGS: 128 12:51:13 -68.593327 0.138450 BFGS: 129 12:51:13 -68.611416 0.129927 BFGS: 130 12:51:14 -68.628886 0.121204 BFGS: 131 12:51:14 -68.645739 0.112331 BFGS: 132 12:51:14 -68.661976 0.103443 BFGS: 133 12:51:14 -68.677594 0.098189 BFGS: 134 12:51:14 -68.692585 0.092864 BFGS: 135 12:51:14 -68.706941 0.088067 BFGS: 136 12:51:15 -68.720649 0.086040 BFGS: 137 12:51:15 -68.733695 0.083841 BFGS: 138 12:51:15 -68.746061 0.081436 BFGS: 139 12:51:15 -68.757729 0.078794 BFGS: 140 12:51:15 -68.768676 0.075880 BFGS: 141 12:51:15 -68.778879 0.072662 BFGS: 142 12:51:16 -68.788313 0.069105 BFGS: 143 12:51:16 -68.796950 0.065171 BFGS: 144 12:51:16 -68.804761 0.060823 BFGS: 145 12:51:16 -68.811715 0.056006 BFGS: 146 12:51:16 -68.817778 0.050692 BFGS: 147 12:51:16 -68.822918 0.044706 BFGS: 148 12:51:17 -68.827094 0.038388 BFGS: 149 12:51:17 -68.830282 0.029664 BFGS: 150 12:51:17 -68.832397 0.027963 BFGS: 151 12:51:17 -68.833345 0.075274 BFGS: 152 12:51:17 -68.833195 0.092564 BFGS: 153 12:51:17 -68.833632 0.011188 BFGS: 154 12:51:18 -68.833641 0.009591 BFGS: 155 12:51:18 -68.833681 0.021403 BFGS: 156 12:51:18 -68.833713 0.036012 BFGS: 157 12:51:18 -68.833834 0.036537 BFGS: 158 12:51:18 -68.834280 0.052333 BFGS: 159 12:51:18 -68.834650 0.067638 BFGS: 160 12:51:19 -68.834972 0.076462 BFGS: 161 12:51:19 -68.835257 0.079800 BFGS: 162 12:51:19 -68.835509 0.078397 BFGS: 163 12:51:19 -68.835728 0.072822 BFGS: 164 12:51:19 -68.835914 0.063578 BFGS: 165 12:51:19 -68.836065 0.051177 BFGS: 166 12:51:20 -68.836180 0.038626 BFGS: 167 12:51:20 -68.836258 0.038697 BFGS: 168 12:51:20 -68.836304 0.038777 BFGS: 169 12:51:20 -68.836324 0.038813 BFGS: 170 12:51:20 -68.836369 0.038872 BFGS: 171 12:51:20 -68.836460 0.038910 BFGS: 172 12:51:21 -68.836585 0.038932 BFGS: 173 12:51:21 -68.836778 0.041085 BFGS: 174 12:51:21 -68.836989 0.038836 BFGS: 175 12:51:21 -68.837286 0.041247 BFGS: 176 12:51:21 -68.837591 0.038559 BFGS: 177 12:51:21 -68.837977 0.038323 BFGS: 178 12:51:22 -68.838386 0.038087 BFGS: 179 12:51:22 -68.838865 0.037746 BFGS: 180 12:51:22 -68.839372 0.037387 BFGS: 181 12:51:22 -68.839946 0.036913 BFGS: 182 12:51:22 -68.840544 0.036417 BFGS: 183 12:51:22 -68.839923 0.277856 BFGS: 184 12:51:23 -68.840674 0.036928 BFGS: 185 12:51:23 -68.840780 0.036661 BFGS: 186 12:51:23 -68.840726 0.160197 BFGS: 187 12:51:23 -68.840960 0.036677 BFGS: 188 12:51:23 -68.841066 0.020447 BFGS: 189 12:51:23 -68.841041 0.102833 BFGS: 190 12:51:23 -68.841132 0.032038 BFGS: 191 12:51:24 -68.841159 0.018191 BFGS: 192 12:51:24 -68.841212 0.010052 BFGS: 193 12:51:24 -68.841237 0.013630 BFGS: 194 12:51:24 -68.841263 0.012202 BFGS: 195 12:51:24 -68.841354 0.015711 BFGS: 196 12:51:25 -68.841508 0.024775 BFGS: 197 12:51:25 -68.841874 0.040514 BFGS: 198 12:51:25 -68.842673 0.043516 BFGS: 199 12:51:25 -68.843307 0.068499 BFGS: 200 12:51:25 -68.843954 0.052338 BFGS: 201 12:51:26 -68.844375 0.060906 BFGS: 202 12:51:26 -68.844782 0.062137 BFGS: 203 12:51:26 -68.845160 0.066100 BFGS: 204 12:51:26 -68.845532 0.065326 BFGS: 205 12:51:26 -68.845885 0.068108 BFGS: 206 12:51:26 -68.846236 0.065526 BFGS: 207 12:51:27 -68.846570 0.068198 BFGS: 208 12:51:27 -68.846906 0.064605 BFGS: 209 12:51:27 -68.847227 0.066476 BFGS: 210 12:51:27 -68.847548 0.063427 BFGS: 211 12:51:27 -68.847859 0.064106 BFGS: 212 12:51:27 -68.848168 0.061671 BFGS: 213 12:51:28 -68.848470 0.061642 BFGS: 214 12:51:28 -68.848768 0.059567 BFGS: 215 12:51:28 -68.849061 0.061836 BFGS: 216 12:51:28 -68.849351 0.063564 BFGS: 217 12:51:29 -68.849635 0.065631 BFGS: 218 12:51:29 -68.849917 0.067123 BFGS: 219 12:51:29 -68.850193 0.069019 BFGS: 220 12:51:29 -68.850468 0.070234 BFGS: 221 12:51:30 -68.850737 0.071989 BFGS: 222 12:51:30 -68.851005 0.072895 BFGS: 223 12:51:30 -68.851267 0.074525 BFGS: 224 12:51:30 -68.851528 0.075121 BFGS: 225 12:51:31 -68.851784 0.076587 BFGS: 226 12:51:31 -68.852039 0.076923 BFGS: 227 12:51:31 -68.852289 0.078124 BFGS: 228 12:51:31 -68.852538 0.078259 BFGS: 229 12:51:31 -68.852782 0.079126 BFGS: 230 12:51:31 -68.853025 0.079087 BFGS: 231 12:51:32 -68.853264 0.079621 BFGS: 232 12:51:32 -68.853501 0.079411 BFGS: 233 12:51:32 -68.853735 0.079651 BFGS: 234 12:51:32 -68.853967 0.079266 BFGS: 235 12:51:32 -68.854195 0.079253 BFGS: 236 12:51:33 -68.854421 0.078694 BFGS: 237 12:51:33 -68.854644 0.078463 BFGS: 238 12:51:33 -68.854865 0.077733 BFGS: 239 12:51:33 -68.855082 0.077319 BFGS: 240 12:51:33 -68.855298 0.076425 BFGS: 241 12:51:34 -68.855509 0.075856 BFGS: 242 12:51:34 -68.855719 0.074807 BFGS: 243 12:51:34 -68.855925 0.074115 BFGS: 244 12:51:34 -68.856128 0.072917 BFGS: 245 12:51:35 -68.856328 0.072131 BFGS: 246 12:51:35 -68.856526 0.070790 BFGS: 247 12:51:35 -68.856720 0.069944 BFGS: 248 12:51:35 -68.856911 0.068459 BFGS: 249 12:51:35 -68.857098 0.067587 BFGS: 250 12:51:36 -68.857283 0.065951 BFGS: 251 12:51:36 -68.857463 0.065095 BFGS: 252 12:51:36 -68.857641 0.063293 BFGS: 253 12:51:37 -68.857815 0.062498 BFGS: 254 12:51:37 -68.857986 0.060505 BFGS: 255 12:51:37 -68.858152 0.059822 BFGS: 256 12:51:37 -68.858316 0.057610 BFGS: 257 12:51:38 -68.858474 0.057084 BFGS: 258 12:51:38 -68.858631 0.054632 BFGS: 259 12:51:38 -68.858781 0.054292 BFGS: 260 12:51:38 -68.858930 0.051598 BFGS: 261 12:51:39 -68.859072 0.051445 BFGS: 262 12:51:39 -68.859213 0.048530 BFGS: 263 12:51:39 -68.859346 0.048553 BFGS: 264 12:51:39 -68.859479 0.045434 BFGS: 265 12:51:40 -68.859603 0.045646 BFGS: 266 12:51:40 -68.859727 0.042295 BFGS: 267 12:51:40 -68.859843 0.042770 BFGS: 268 12:51:40 -68.859958 0.039098 BFGS: 269 12:51:40 -68.860065 0.039971 BFGS: 270 12:51:40 -68.860171 0.035870 BFGS: 271 12:51:41 -68.860267 0.037248 BFGS: 272 12:51:41 -68.860364 0.032779 BFGS: 273 12:51:41 -68.860451 0.034483 BFGS: 274 12:51:41 -68.860538 0.030098 BFGS: 275 12:51:41 -68.860615 0.031562 BFGS: 276 12:51:42 -68.860691 0.027791 BFGS: 277 12:51:42 -68.860758 0.028552 BFGS: 278 12:51:42 -68.860824 0.025506 BFGS: 279 12:51:42 -68.860882 0.025478 BFGS: 280 12:51:43 -68.860938 0.023039 BFGS: 281 12:51:43 -68.860987 0.022235 BFGS: 282 12:51:43 -68.861033 0.020375 BFGS: 283 12:51:43 -68.861073 0.023586 BFGS: 284 12:51:43 -68.861111 0.022571 BFGS: 285 12:51:43 -68.861145 0.025789 BFGS: 286 12:51:44 -68.861176 0.024830 BFGS: 287 12:51:44 -68.861206 0.027249 BFGS: 288 12:51:44 -68.861233 0.026799 BFGS: 289 12:51:44 -68.861260 0.027760 BFGS: 290 12:51:44 -68.861286 0.028576 BFGS: 291 12:51:45 -68.861313 0.027425 BFGS: 292 12:51:45 -68.861338 0.029501 BFGS: 293 12:51:45 -68.861365 0.028031 BFGS: 294 12:51:45 -68.861392 0.029375 BFGS: 295 12:51:45 -68.861421 0.028118 BFGS: 296 12:51:45 -68.861449 0.028761 BFGS: 297 12:51:46 -68.861479 0.027393 BFGS: 298 12:51:46 -68.861508 0.027534 BFGS: 299 12:51:46 -68.861539 0.025863 BFGS: 300 12:51:46 -68.861568 0.025716 BFGS: 301 12:51:46 -68.861598 0.023655 BFGS: 302 12:51:47 -68.861626 0.023478 BFGS: 303 12:51:47 -68.861654 0.020970 BFGS: 304 12:51:47 -68.861680 0.021035 BFGS: 305 12:51:47 -68.861705 0.018134 BFGS: 306 12:51:47 -68.861728 0.018499 BFGS: 307 12:51:47 -68.861750 0.015596 BFGS: 308 12:51:48 -68.861769 0.015909 BFGS: 309 12:51:48 -68.861790 0.012757 BFGS: 310 12:51:48 -68.861806 0.012827 BFGS: 311 12:51:48 -68.861823 0.011055 BFGS: 312 12:51:48 -68.861837 0.009841 BFGS: 313 12:51:48 -68.861850 0.008150 BFGS: 314 12:51:49 -68.861861 0.008002 BFGS: 315 12:51:49 -68.861871 0.007852 BFGS: 316 12:51:49 -68.861879 0.008129 BFGS: 317 12:51:49 -68.861887 0.007487 BFGS: 318 12:51:49 -68.861893 0.008419 BFGS: 319 12:51:49 -68.861899 0.006022 BFGS: 320 12:51:50 -68.861902 0.009232 BFGS: 321 12:51:50 -68.861907 0.008476 BFGS: 322 12:51:50 -68.861910 0.008513 BFGS: 323 12:51:50 -68.861914 0.007289 BFGS: 324 12:51:50 -68.861917 0.007459 BFGS: 325 12:51:50 -68.861920 0.005348 BFGS: 326 12:51:51 -68.861923 0.006832 BFGS: 327 12:51:51 -68.861926 0.003484 BFGS: 328 12:51:51 -68.861927 0.005469 BFGS: 329 12:51:51 -68.861929 0.005752 BFGS: 330 12:51:51 -68.861931 0.001722 BFGS: 331 12:51:52 -68.861932 0.002385 BFGS: 332 12:51:52 -68.861932 0.002059 BFGS: 333 12:51:52 -68.861932 0.000479 BFGS: 334 12:51:52 -68.861932 0.000975 BFGS: 335 12:51:52 -68.861932 0.002586 BFGS: 336 12:51:52 -68.861933 0.004002 BFGS: 337 12:51:53 -68.861933 0.002013 BFGS: 338 12:51:53 -68.861933 0.002253 BFGS: 339 12:51:53 -68.861933 0.000468 BFGS: 340 12:51:53 -68.861934 0.000575 BFGS: 341 12:51:53 -68.861934 0.001030 BFGS: 342 12:51:53 -68.861934 0.000962 BFGS: 343 12:51:54 -68.861934 0.000221 BFGS: 344 12:51:54 -68.861934 0.000939 BFGS: 345 12:51:54 -68.861934 0.001150 BFGS: 346 12:51:54 -68.861934 0.000880 BFGS: 347 12:51:54 -68.861934 0.002032 BFGS: 348 12:51:54 -68.861934 0.001197 BFGS: 349 12:51:55 -68.861935 0.001336 BFGS: 350 12:51:55 -68.861935 0.000226 BFGS: 351 12:51:55 -68.861935 0.001502 BFGS: 352 12:51:55 -68.861935 0.000241 BFGS: 353 12:51:55 -68.861935 0.000130 BFGS: 354 12:51:55 -68.861935 0.000745 BFGS: 355 12:51:56 -68.861935 0.001867 BFGS: 356 12:51:56 -68.861935 0.000153 BFGS: 357 12:51:56 -68.861935 0.000257 BFGS: 358 12:51:56 -68.861935 0.000831 BFGS: 359 12:51:56 -68.861935 0.000252 BFGS: 360 12:51:56 -68.861935 0.000127 BFGS: 361 12:51:56 -68.861935 0.000621 BFGS: 362 12:51:57 -68.861935 0.000012 BFGS: 363 12:51:57 -68.861935 0.000058 BFGS: 364 12:51:57 -68.861935 0.000463 BFGS: 365 12:51:57 -68.861935 0.000028 BFGS: 366 12:51:57 -68.861935 0.000037 BFGS: 367 12:51:57 -68.861935 0.000277 BFGS: 368 12:51:57 -68.861935 0.000010 BFGS: 369 12:51:58 -68.861935 0.000012 BFGS: 370 12:51:58 -68.861935 0.000184 BFGS: 371 12:51:58 -68.861935 0.000006 BFGS: 372 12:51:58 -68.861935 0.000009 BFGS: 373 12:51:58 -68.861935 0.000117 BFGS: 374 12:51:58 -68.861935 0.000007 BFGS: 375 12:51:58 -68.861935 0.000008 BFGS: 376 12:51:59 -68.861935 0.000065 BFGS: 377 12:51:59 -68.861935 0.000001 BFGS: 378 12:51:59 -68.861935 0.000001 BFGS: 379 12:51:59 -68.861935 0.000024 BFGS: 380 12:51:59 -68.861935 0.000005 BFGS: 381 12:51:59 -68.861935 0.000006 BFGS: 382 12:51:59 -68.861935 0.000004 BFGS: 383 12:52:00 -68.861935 0.000008 BFGS: 384 12:52:00 -68.861935 0.000010 BFGS: 385 12:52:00 -68.861935 0.000013 BFGS: 386 12:52:00 -68.861935 0.000016 BFGS: 387 12:52:00 -68.861935 0.000018 BFGS: 388 12:52:00 -68.861935 0.000015 BFGS: 389 12:52:00 -68.861935 0.000016 BFGS: 390 12:52:01 -68.861935 0.000100 BFGS: 391 12:52:01 -68.861935 0.000113 BFGS: 392 12:52:01 -68.861935 0.000038 BFGS: 393 12:52:01 -68.861935 0.000077 BFGS: 394 12:52:01 -68.861935 0.000089 BFGS: 395 12:52:01 -68.861935 0.000002 BFGS: 396 12:52:01 -68.861935 0.000055 BFGS: 397 12:52:02 -68.861935 0.000030 BFGS: 398 12:52:02 -68.861935 0.000030 BFGS: 399 12:52:02 -68.861935 0.000005 BFGS: 400 12:52:02 -68.861935 0.000008 BFGS: 401 12:52:02 -68.861935 0.000010 BFGS: 402 12:52:02 -68.861935 0.000007 BFGS: 403 12:52:02 -68.861935 0.000009 BFGS: 404 12:52:03 -68.861935 0.000003 BFGS: 405 12:52:03 -68.861935 0.000004 BFGS: 406 12:52:03 -68.861935 0.000001 BFGS: 407 12:52:03 -68.861935 0.000002 BFGS: 408 12:52:03 -68.861935 0.000002 BFGS: 409 12:52:03 -68.861935 0.000002 BFGS: 410 12:52:03 -68.861935 0.000001 BFGS: 411 12:52:04 -68.861935 0.000000 BFGS: 412 12:52:04 -68.861935 0.000000 BFGS: 413 12:52:04 -68.861935 0.000001 BFGS: 414 12:52:04 -68.861935 0.000000 BFGS: 415 12:52:04 -68.861935 0.000011 BFGS: 416 12:52:04 -68.861935 0.000007 BFGS: 417 12:52:04 -68.861935 0.000002 BFGS: 418 12:52:05 -68.861935 0.000011 BFGS: 419 12:52:05 -68.861935 0.000002 BFGS: 420 12:52:05 -68.861935 0.000001 BFGS: 421 12:52:05 -68.861935 0.000002 BFGS: 422 12:52:05 -68.861935 0.000003 BFGS: 423 12:52:05 -68.861935 0.000002 BFGS: 424 12:52:05 -68.861935 0.000001 BFGS: 425 12:52:06 -68.861935 0.000001 BFGS: 426 12:52:06 -68.861935 0.000001 BFGS: 427 12:52:06 -68.861935 0.000000 BFGS: 428 12:52:06 -68.861935 0.000001 BFGS: 429 12:52:06 -68.861935 0.000000 BFGS: 430 12:52:06 -68.861935 0.000000 BFGS: 431 12:52:06 -68.861935 0.000001 BFGS: 432 12:52:07 -68.861935 0.000000 BFGS: 433 12:52:07 -68.861935 0.000000 BFGS: 434 12:52:07 -68.861935 0.000000 BFGS: 435 12:52:07 -68.861935 0.000002 BFGS: 436 12:52:07 -68.861935 0.000000 BFGS: 437 12:52:07 -68.861935 0.000000 BFGS: 438 12:52:07 -68.861935 0.000001 BFGS: 439 12:52:08 -68.861935 0.000000 BFGS: 440 12:52:08 -68.861935 0.000000 BFGS: 441 12:52:08 -68.861935 0.000001 BFGS: 442 12:52:08 -68.861935 0.000000 BFGS: 443 12:52:08 -68.861935 0.000000 BFGS: 444 12:52:08 -68.861935 0.000000 BFGS: 445 12:52:08 -68.861935 0.000000 BFGS: 446 12:52:08 -68.861935 0.000000 BFGS: 447 12:52:09 -68.861935 0.000000 BFGS: 448 12:52:09 -68.861935 0.000000 BFGS: 449 12:52:09 -68.861935 0.000000 BFGS: 450 12:52:09 -68.861935 0.000000 BFGS: 451 12:52:09 -68.861935 0.000000 Minimization converged after 451 steps. Maximum force component: 9.314856473713723e-10 eV/Angstrom Maximum stress component: 1.075327082904598e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.11746229e-32 2.38562329e-31 3.33350681e-01] [6.66666667e-01 3.33333333e-01 6.66684014e-01] [3.33333333e-01 6.66666667e-01 1.73476157e-05] [1.00000000e+00 1.00000000e+00 6.66649319e-01] [6.66666667e-01 3.33333333e-01 9.99982652e-01] [3.33333333e-01 6.66666667e-01 3.33315986e-01] [7.77609974e-01 8.88804706e-01 3.33350681e-01] [1.11195294e-01 8.88805267e-01 3.33350681e-01] [1.11194733e-01 2.22390026e-01 3.33350681e-01] [4.44276640e-01 2.22138040e-01 6.66684014e-01] [7.77861960e-01 2.22138601e-01 6.66684014e-01] [7.77861399e-01 5.55723360e-01 6.66684014e-01] [1.10943307e-01 5.55471373e-01 1.73476150e-05] [4.44528627e-01 5.55471934e-01 1.73476150e-05] [4.44528066e-01 8.89056693e-01 1.73476150e-05] [2.22390026e-01 1.11195294e-01 6.66649319e-01] [8.88804706e-01 1.11194733e-01 6.66649319e-01] [8.88805267e-01 7.77609974e-01 6.66649319e-01] [8.89056693e-01 4.44528627e-01 9.99982652e-01] [5.55471373e-01 4.44528066e-01 9.99982652e-01] [5.55471934e-01 1.10943307e-01 9.99982652e-01] [5.55723360e-01 7.77861960e-01 3.33315986e-01] [2.22138040e-01 7.77861399e-01 3.33315986e-01] [2.22138601e-01 4.44276640e-01 3.33315986e-01]] cellpar = Cell([[11.454844281744379, 2.1190436618620737e-11, 4.1804455109249653e-16], [-5.727422140890541, 9.920186144374949, -7.532955495606656e-16], [1.8749880013642335e-16, 5.62943543725315e-15, 7.501349715537899]]) forces = [[ 8.03357720e-27 -1.91111627e-26 -6.49431813e-12] [ 8.04261348e-27 -1.91129017e-26 -6.49431813e-12] [ 8.06269410e-27 -1.91198578e-26 -6.49431813e-12] [-4.09547490e-26 1.91337701e-26 6.49431813e-12] [-4.09748297e-26 1.91268140e-26 6.49431813e-12] [-4.09627813e-26 1.91198578e-26 6.49431813e-12] [ 8.06639480e-10 4.65830732e-10 3.94624914e-13] [-8.06740988e-10 4.65654915e-10 3.94624914e-13] [ 1.01507976e-13 -9.31485647e-10 3.94624914e-13] [ 8.06639480e-10 4.65830732e-10 3.94624914e-13] [-8.06740988e-10 4.65654915e-10 3.94624914e-13] [ 1.01507976e-13 -9.31485647e-10 3.94624914e-13] [ 8.06639480e-10 4.65830732e-10 3.94624914e-13] [-8.06740988e-10 4.65654915e-10 3.94624914e-13] [ 1.01507976e-13 -9.31485647e-10 3.94624914e-13] [-8.06639480e-10 -4.65830732e-10 -3.94624914e-13] [ 8.06740988e-10 -4.65654915e-10 -3.94624914e-13] [-1.01507976e-13 9.31485647e-10 -3.94624914e-13] [-8.06639480e-10 -4.65830732e-10 -3.94624914e-13] [ 8.06740988e-10 -4.65654915e-10 -3.94624914e-13] [-1.01507976e-13 9.31485647e-10 -3.94624914e-13] [-8.06639480e-10 -4.65830732e-10 -3.94624914e-13] [ 8.06740988e-10 -4.65654915e-10 -3.94624914e-13] [-1.01507976e-13 9.31485647e-10 -3.94624914e-13]] stress = [ 1.07532708e-11 1.07532708e-11 4.86992594e-18 -8.06986677e-27 -2.68780946e-28 -1.28987489e-27] energy per atom = -2.869247298818854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_hR8_166_ch. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.