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_GW_GaoWeber_2002_SiC__SM_606253546840_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 09:36:03 -36.213409 14.945548 BFGS: 1 09:36:03 -40.299276 13.698689 BFGS: 2 09:36:03 -44.402791 11.454612 BFGS: 3 09:36:03 -47.389088 9.447637 BFGS: 4 09:36:04 -49.746730 7.916145 BFGS: 5 09:36:04 -52.089438 6.131938 BFGS: 6 09:36:04 -54.413271 5.637794 BFGS: 7 09:36:04 -56.548967 6.598451 BFGS: 8 09:36:04 -58.105873 5.017636 BFGS: 9 09:36:04 -58.480702 1.741783 BFGS: 10 09:36:04 -58.543838 1.713836 BFGS: 11 09:36:04 -58.768507 1.601161 BFGS: 12 09:36:04 -58.888804 1.067623 BFGS: 13 09:36:04 -59.046466 1.103023 BFGS: 14 09:36:04 -59.204462 1.052015 BFGS: 15 09:36:04 -59.365987 1.021288 BFGS: 16 09:36:04 -59.526372 1.005310 BFGS: 17 09:36:04 -59.684170 0.991327 BFGS: 18 09:36:04 -59.838488 0.976609 BFGS: 19 09:36:04 -59.988836 0.961315 BFGS: 20 09:36:04 -60.135042 0.945875 BFGS: 21 09:36:04 -60.275838 0.930566 BFGS: 22 09:36:04 -60.411590 0.915434 BFGS: 23 09:36:04 -60.542722 0.900579 BFGS: 24 09:36:04 -60.669651 0.886013 BFGS: 25 09:36:04 -60.792775 0.871733 BFGS: 26 09:36:04 -60.912473 0.857720 BFGS: 27 09:36:04 -61.029096 0.843955 BFGS: 28 09:36:04 -61.142969 0.830419 BFGS: 29 09:36:04 -61.254388 0.817097 BFGS: 30 09:36:04 -61.363621 0.803975 BFGS: 31 09:36:04 -61.470911 0.791044 BFGS: 32 09:36:04 -61.576471 0.778295 BFGS: 33 09:36:04 -61.680494 0.765720 BFGS: 34 09:36:04 -61.783149 0.753312 BFGS: 35 09:36:05 -61.884426 0.741018 BFGS: 36 09:36:05 -61.963492 1.178079 BFGS: 37 09:36:05 -62.082351 1.443739 BFGS: 38 09:36:05 -62.185866 1.598403 BFGS: 39 09:36:05 -62.295626 1.681177 BFGS: 40 09:36:05 -62.407091 1.738763 BFGS: 41 09:36:05 -62.519338 1.783199 BFGS: 42 09:36:05 -62.632071 1.818935 BFGS: 43 09:36:05 -62.745232 1.863918 BFGS: 44 09:36:05 -62.860775 1.897007 BFGS: 45 09:36:05 -62.977827 1.919161 BFGS: 46 09:36:06 -63.095558 1.933928 BFGS: 47 09:36:06 -63.213503 1.943297 BFGS: 48 09:36:06 -63.331380 1.948450 BFGS: 49 09:36:06 -63.449008 1.950136 BFGS: 50 09:36:06 -63.566256 1.948856 BFGS: 51 09:36:06 -63.683021 1.944974 BFGS: 52 09:36:06 -63.799217 1.938766 BFGS: 53 09:36:06 -63.914766 1.930459 BFGS: 54 09:36:06 -64.029598 1.920248 BFGS: 55 09:36:06 -64.143646 1.908306 BFGS: 56 09:36:06 -64.256852 1.894787 BFGS: 57 09:36:06 -64.369161 1.879832 BFGS: 58 09:36:06 -64.480521 1.863572 BFGS: 59 09:36:07 -64.590889 1.846126 BFGS: 60 09:36:07 -64.700222 1.827603 BFGS: 61 09:36:07 -64.808487 1.808102 BFGS: 62 09:36:07 -64.915649 1.787714 BFGS: 63 09:36:07 -65.021682 1.766522 BFGS: 64 09:36:07 -65.126560 1.744602 BFGS: 65 09:36:07 -65.230262 1.722023 BFGS: 66 09:36:07 -65.332769 1.698847 BFGS: 67 09:36:07 -65.434064 1.675133 BFGS: 68 09:36:08 -65.534134 1.650933 BFGS: 69 09:36:08 -65.632967 1.626293 BFGS: 70 09:36:08 -65.730550 1.601260 BFGS: 71 09:36:08 -65.826875 1.575872 BFGS: 72 09:36:08 -65.921935 1.550167 BFGS: 73 09:36:08 -66.015721 1.524178 BFGS: 74 09:36:08 -66.108228 1.497938 BFGS: 75 09:36:08 -66.199451 1.471475 BFGS: 76 09:36:08 -66.289384 1.444815 BFGS: 77 09:36:09 -66.378024 1.417983 BFGS: 78 09:36:09 -66.465366 1.391001 BFGS: 79 09:36:09 -66.551408 1.363890 BFGS: 80 09:36:09 -66.632929 1.057057 BFGS: 81 09:36:09 -66.688464 1.041029 BFGS: 82 09:36:09 -66.731419 1.258968 BFGS: 83 09:36:09 -66.771582 1.462701 BFGS: 84 09:36:09 -66.811237 1.632688 BFGS: 85 09:36:10 -66.851276 1.773912 BFGS: 86 09:36:10 -66.891932 1.888470 BFGS: 87 09:36:10 -66.927594 1.969830 BFGS: 88 09:36:10 -66.961522 2.028640 BFGS: 89 09:36:10 -66.997368 2.065680 BFGS: 90 09:36:10 -67.036451 2.083481 BFGS: 91 09:36:10 -67.079072 2.084218 BFGS: 92 09:36:10 -67.125135 2.069435 BFGS: 93 09:36:10 -67.174391 2.040169 BFGS: 94 09:36:10 -67.226509 1.997102 BFGS: 95 09:36:10 -67.281103 1.940683 BFGS: 96 09:36:11 -67.337732 1.871214 BFGS: 97 09:36:11 -67.395901 1.788922 BFGS: 98 09:36:11 -67.455059 1.694012 BFGS: 99 09:36:11 -67.514604 1.586713 BFGS: 100 09:36:11 -67.573888 1.467312 BFGS: 101 09:36:11 -67.632239 1.336187 BFGS: 102 09:36:11 -67.688923 1.204439 BFGS: 103 09:36:11 -67.745513 1.203162 BFGS: 104 09:36:11 -67.813496 1.338046 BFGS: 105 09:36:11 -67.869163 0.986860 BFGS: 106 09:36:11 -67.928331 0.673731 BFGS: 107 09:36:11 -67.981877 0.530949 BFGS: 108 09:36:11 -68.030614 0.477963 BFGS: 109 09:36:12 -68.075476 0.427596 BFGS: 110 09:36:12 -68.117094 0.381407 BFGS: 111 09:36:12 -68.155930 0.340209 BFGS: 112 09:36:12 -68.192348 0.304343 BFGS: 113 09:36:12 -68.226645 0.273802 BFGS: 114 09:36:12 -68.259072 0.248302 BFGS: 115 09:36:12 -68.289840 0.227347 BFGS: 116 09:36:12 -68.319130 0.210307 BFGS: 117 09:36:12 -68.347095 0.196493 BFGS: 118 09:36:12 -68.373867 0.188868 BFGS: 119 09:36:12 -68.399556 0.189861 BFGS: 120 09:36:12 -68.424255 0.188590 BFGS: 121 09:36:12 -68.448042 0.185558 BFGS: 122 09:36:12 -68.470984 0.181154 BFGS: 123 09:36:12 -68.493134 0.175675 BFGS: 124 09:36:12 -68.514538 0.169351 BFGS: 125 09:36:13 -68.535232 0.162361 BFGS: 126 09:36:13 -68.555247 0.154843 BFGS: 127 09:36:13 -68.574604 0.146908 BFGS: 128 09:36:13 -68.593321 0.138643 BFGS: 129 09:36:13 -68.611410 0.130119 BFGS: 130 09:36:13 -68.628880 0.121394 BFGS: 131 09:36:13 -68.645734 0.112519 BFGS: 132 09:36:13 -68.661971 0.103536 BFGS: 133 09:36:13 -68.677589 0.098225 BFGS: 134 09:36:13 -68.692581 0.092899 BFGS: 135 09:36:13 -68.706937 0.088069 BFGS: 136 09:36:13 -68.720646 0.086041 BFGS: 137 09:36:13 -68.733692 0.083841 BFGS: 138 09:36:14 -68.746058 0.081436 BFGS: 139 09:36:14 -68.757726 0.078793 BFGS: 140 09:36:14 -68.768674 0.075879 BFGS: 141 09:36:14 -68.778877 0.072660 BFGS: 142 09:36:14 -68.788312 0.069103 BFGS: 143 09:36:14 -68.796949 0.065170 BFGS: 144 09:36:14 -68.804761 0.060822 BFGS: 145 09:36:14 -68.811715 0.056003 BFGS: 146 09:36:14 -68.817778 0.050696 BFGS: 147 09:36:14 -68.822918 0.044687 BFGS: 148 09:36:14 -68.827094 0.038467 BFGS: 149 09:36:14 -68.830285 0.029303 BFGS: 150 09:36:14 -68.832388 0.029848 BFGS: 151 09:36:15 -68.833249 0.093537 BFGS: 152 09:36:15 -68.833333 0.067244 BFGS: 153 09:36:15 -68.833635 0.011155 BFGS: 154 09:36:15 -68.833644 0.009598 BFGS: 155 09:36:15 -68.833690 0.025949 BFGS: 156 09:36:15 -68.833722 0.036508 BFGS: 157 09:36:15 -68.833891 0.037104 BFGS: 158 09:36:16 -68.834317 0.052993 BFGS: 159 09:36:16 -68.834677 0.065796 BFGS: 160 09:36:16 -68.834994 0.073101 BFGS: 161 09:36:16 -68.835274 0.075513 BFGS: 162 09:36:16 -68.835521 0.073592 BFGS: 163 09:36:16 -68.835734 0.067797 BFGS: 164 09:36:16 -68.835913 0.058550 BFGS: 165 09:36:16 -68.836057 0.046312 BFGS: 166 09:36:16 -68.836165 0.038444 BFGS: 167 09:36:16 -68.836238 0.038660 BFGS: 168 09:36:16 -68.836280 0.038904 BFGS: 169 09:36:16 -68.836300 0.039015 BFGS: 170 09:36:16 -68.836361 0.039251 BFGS: 171 09:36:17 -68.836463 0.039402 BFGS: 172 09:36:17 -68.836602 0.039502 BFGS: 173 09:36:17 -68.836810 0.039461 BFGS: 174 09:36:17 -68.837036 0.039439 BFGS: 175 09:36:17 -68.837355 0.039227 BFGS: 176 09:36:17 -68.837666 0.039099 BFGS: 177 09:36:17 -68.838068 0.038793 BFGS: 178 09:36:17 -68.838483 0.038511 BFGS: 179 09:36:18 -68.838974 0.038089 BFGS: 180 09:36:18 -68.839491 0.038142 BFGS: 181 09:36:18 -68.840078 0.040626 BFGS: 182 09:36:18 -68.840690 0.041315 BFGS: 183 09:36:18 -68.836866 0.550657 BFGS: 184 09:36:18 -68.840797 0.036664 BFGS: 185 09:36:18 -68.840869 0.036541 BFGS: 186 09:36:19 -68.840936 0.042701 BFGS: 187 09:36:19 -68.841010 0.042138 BFGS: 188 09:36:19 -68.841085 0.030056 BFGS: 189 09:36:19 -68.841125 0.016492 BFGS: 190 09:36:19 -68.841144 0.012825 BFGS: 191 09:36:19 -68.841173 0.007978 BFGS: 192 09:36:19 -68.841209 0.014778 BFGS: 193 09:36:19 -68.841281 0.034758 BFGS: 194 09:36:20 -68.841441 0.067882 BFGS: 195 09:36:20 -68.841819 0.120571 BFGS: 196 09:36:20 -68.842152 0.146108 BFGS: 197 09:36:20 -68.842505 0.162347 BFGS: 198 09:36:20 -68.842878 0.173710 BFGS: 199 09:36:20 -68.843270 0.181967 BFGS: 200 09:36:20 -68.843677 0.187975 BFGS: 201 09:36:20 -68.844096 0.192243 BFGS: 202 09:36:21 -68.844524 0.195091 BFGS: 203 09:36:21 -68.844960 0.196758 BFGS: 204 09:36:21 -68.845400 0.197419 BFGS: 205 09:36:21 -68.845843 0.197224 BFGS: 206 09:36:21 -68.846286 0.196289 BFGS: 207 09:36:21 -68.846728 0.194723 BFGS: 208 09:36:21 -68.847167 0.192611 BFGS: 209 09:36:21 -68.847602 0.190039 BFGS: 210 09:36:21 -68.848033 0.187062 BFGS: 211 09:36:22 -68.848457 0.183764 BFGS: 212 09:36:22 -68.848874 0.180150 BFGS: 213 09:36:22 -68.849285 0.176365 BFGS: 214 09:36:22 -68.849686 0.172232 BFGS: 215 09:36:22 -68.850084 0.168300 BFGS: 216 09:36:22 -68.850462 0.163319 BFGS: 217 09:36:22 -68.850861 0.160845 BFGS: 218 09:36:22 -68.851184 0.152551 BFGS: 219 09:36:22 -68.851599 0.153461 BFGS: 220 09:36:23 -68.851925 0.146948 BFGS: 221 09:36:23 -68.852271 0.143112 BFGS: 222 09:36:23 -68.852597 0.138037 BFGS: 223 09:36:23 -68.852920 0.133464 BFGS: 224 09:36:23 -68.853232 0.128630 BFGS: 225 09:36:24 -68.853537 0.123978 BFGS: 226 09:36:24 -68.853832 0.119266 BFGS: 227 09:36:24 -68.854120 0.114681 BFGS: 228 09:36:24 -68.854399 0.110104 BFGS: 229 09:36:24 -68.854671 0.105651 BFGS: 230 09:36:24 -68.854934 0.101235 BFGS: 231 09:36:24 -68.855189 0.096955 BFGS: 232 09:36:24 -68.855437 0.092720 BFGS: 233 09:36:24 -68.855678 0.088644 BFGS: 234 09:36:24 -68.855910 0.084600 BFGS: 235 09:36:24 -68.856137 0.080762 BFGS: 236 09:36:24 -68.856355 0.076896 BFGS: 237 09:36:25 -68.856568 0.073352 BFGS: 238 09:36:25 -68.856772 0.072242 BFGS: 239 09:36:25 -68.856974 0.069536 BFGS: 240 09:36:25 -68.857162 0.069980 BFGS: 241 09:36:25 -68.857356 0.064703 BFGS: 242 09:36:25 -68.857526 0.068682 BFGS: 243 09:36:25 -68.857712 0.061264 BFGS: 244 09:36:25 -68.857873 0.064222 BFGS: 245 09:36:25 -68.858041 0.060488 BFGS: 246 09:36:25 -68.858197 0.060687 BFGS: 247 09:36:25 -68.858351 0.058479 BFGS: 248 09:36:26 -68.858498 0.057801 BFGS: 249 09:36:26 -68.858642 0.055991 BFGS: 250 09:36:26 -68.858780 0.055064 BFGS: 251 09:36:26 -68.858915 0.053326 BFGS: 252 09:36:26 -68.859044 0.052391 BFGS: 253 09:36:26 -68.859170 0.050549 BFGS: 254 09:36:26 -68.859290 0.049832 BFGS: 255 09:36:26 -68.859408 0.047608 BFGS: 256 09:36:26 -68.859520 0.047583 BFGS: 257 09:36:26 -68.859631 0.044350 BFGS: 258 09:36:26 -68.859733 0.045835 BFGS: 259 09:36:27 -68.859838 0.041629 BFGS: 260 09:36:27 -68.859933 0.043393 BFGS: 261 09:36:27 -68.860029 0.040358 BFGS: 262 09:36:27 -68.860118 0.040865 BFGS: 263 09:36:27 -68.860207 0.038666 BFGS: 264 09:36:28 -68.860291 0.038766 BFGS: 265 09:36:28 -68.860373 0.036523 BFGS: 266 09:36:28 -68.860450 0.037020 BFGS: 267 09:36:28 -68.860527 0.033954 BFGS: 268 09:36:28 -68.860598 0.035678 BFGS: 269 09:36:28 -68.860669 0.031533 BFGS: 270 09:36:28 -68.860735 0.033652 BFGS: 271 09:36:28 -68.860800 0.030487 BFGS: 272 09:36:28 -68.860861 0.031076 BFGS: 273 09:36:29 -68.860921 0.029246 BFGS: 274 09:36:29 -68.860978 0.028818 BFGS: 275 09:36:29 -68.861032 0.027701 BFGS: 276 09:36:29 -68.861085 0.026591 BFGS: 277 09:36:30 -68.861134 0.026302 BFGS: 278 09:36:30 -68.861183 0.023944 BFGS: 279 09:36:30 -68.861227 0.025711 BFGS: 280 09:36:30 -68.861273 0.021940 BFGS: 281 09:36:31 -68.861312 0.024037 BFGS: 282 09:36:31 -68.861353 0.021903 BFGS: 283 09:36:31 -68.861390 0.022387 BFGS: 284 09:36:31 -68.861426 0.021007 BFGS: 285 09:36:31 -68.861460 0.021012 BFGS: 286 09:36:31 -68.861493 0.019701 BFGS: 287 09:36:32 -68.861524 0.019647 BFGS: 288 09:36:32 -68.861553 0.018158 BFGS: 289 09:36:32 -68.861581 0.018303 BFGS: 290 09:36:32 -68.861608 0.016415 BFGS: 291 09:36:32 -68.861632 0.017080 BFGS: 292 09:36:32 -68.861656 0.014540 BFGS: 293 09:36:32 -68.861678 0.015999 BFGS: 294 09:36:32 -68.861699 0.012974 BFGS: 295 09:36:32 -68.861718 0.014808 BFGS: 296 09:36:33 -68.861737 0.012198 BFGS: 297 09:36:33 -68.861753 0.013593 BFGS: 298 09:36:33 -68.861770 0.012056 BFGS: 299 09:36:33 -68.861785 0.012328 BFGS: 300 09:36:33 -68.861799 0.011738 BFGS: 301 09:36:33 -68.861812 0.011043 BFGS: 302 09:36:34 -68.861824 0.010652 BFGS: 303 09:36:34 -68.861835 0.009671 BFGS: 304 09:36:34 -68.861846 0.009280 BFGS: 305 09:36:34 -68.861856 0.008171 BFGS: 306 09:36:34 -68.861864 0.007920 BFGS: 307 09:36:34 -68.861873 0.006473 BFGS: 308 09:36:34 -68.861880 0.007083 BFGS: 309 09:36:34 -68.861887 0.005375 BFGS: 310 09:36:34 -68.861892 0.007505 BFGS: 311 09:36:34 -68.861898 0.006062 BFGS: 312 09:36:34 -68.861903 0.006456 BFGS: 313 09:36:35 -68.861908 0.005755 BFGS: 314 09:36:35 -68.861912 0.006039 BFGS: 315 09:36:35 -68.861916 0.004693 BFGS: 316 09:36:35 -68.861919 0.005609 BFGS: 317 09:36:35 -68.861922 0.004058 BFGS: 318 09:36:35 -68.861924 0.005168 BFGS: 319 09:36:35 -68.861926 0.004396 BFGS: 320 09:36:36 -68.861928 0.004312 BFGS: 321 09:36:36 -68.861930 0.003542 BFGS: 322 09:36:36 -68.861931 0.003312 BFGS: 323 09:36:36 -68.861933 0.001754 BFGS: 324 09:36:36 -68.861933 0.003538 BFGS: 325 09:36:36 -68.861934 0.002873 BFGS: 326 09:36:37 -68.861935 0.001419 BFGS: 327 09:36:37 -68.861935 0.003104 BFGS: 328 09:36:37 -68.861936 0.002388 BFGS: 329 09:36:37 -68.861936 0.002014 BFGS: 330 09:36:37 -68.861936 0.000160 BFGS: 331 09:36:37 -68.861936 0.001053 BFGS: 332 09:36:37 -68.861936 0.003743 BFGS: 333 09:36:37 -68.861937 0.001301 BFGS: 334 09:36:37 -68.861937 0.000198 BFGS: 335 09:36:37 -68.861937 0.001545 BFGS: 336 09:36:37 -68.861937 0.000313 BFGS: 337 09:36:37 -68.861937 0.000198 BFGS: 338 09:36:38 -68.861937 0.001068 BFGS: 339 09:36:38 -68.861937 0.000327 BFGS: 340 09:36:38 -68.861937 0.000201 BFGS: 341 09:36:38 -68.861937 0.000368 BFGS: 342 09:36:38 -68.861937 0.001002 BFGS: 343 09:36:38 -68.861937 0.000976 BFGS: 344 09:36:38 -68.861937 0.001532 BFGS: 345 09:36:38 -68.861937 0.000236 BFGS: 346 09:36:38 -68.861937 0.000174 BFGS: 347 09:36:38 -68.861937 0.000470 BFGS: 348 09:36:38 -68.861937 0.001028 BFGS: 349 09:36:38 -68.861937 0.001110 BFGS: 350 09:36:39 -68.861938 0.000345 BFGS: 351 09:36:39 -68.861938 0.001116 BFGS: 352 09:36:39 -68.861938 0.000278 BFGS: 353 09:36:39 -68.861938 0.000117 BFGS: 354 09:36:39 -68.861938 0.000737 BFGS: 355 09:36:39 -68.861938 0.000290 BFGS: 356 09:36:39 -68.861938 0.000136 BFGS: 357 09:36:39 -68.861938 0.000125 BFGS: 358 09:36:39 -68.861938 0.000166 BFGS: 359 09:36:39 -68.861938 0.001134 BFGS: 360 09:36:39 -68.861938 0.000220 BFGS: 361 09:36:40 -68.861938 0.000161 BFGS: 362 09:36:40 -68.861938 0.001212 BFGS: 363 09:36:40 -68.861938 0.000136 BFGS: 364 09:36:40 -68.861938 0.000091 BFGS: 365 09:36:40 -68.861938 0.001307 BFGS: 366 09:36:40 -68.861938 0.000081 BFGS: 367 09:36:40 -68.861938 0.000062 BFGS: 368 09:36:40 -68.861938 0.001115 BFGS: 369 09:36:40 -68.861938 0.000061 BFGS: 370 09:36:40 -68.861938 0.000050 BFGS: 371 09:36:40 -68.861938 0.000780 BFGS: 372 09:36:40 -68.861938 0.000046 BFGS: 373 09:36:41 -68.861938 0.000034 BFGS: 374 09:36:41 -68.861938 0.000438 BFGS: 375 09:36:41 -68.861938 0.000020 BFGS: 376 09:36:41 -68.861938 0.000005 BFGS: 377 09:36:41 -68.861938 0.000170 BFGS: 378 09:36:41 -68.861938 0.000030 BFGS: 379 09:36:41 -68.861938 0.000036 BFGS: 380 09:36:41 -68.861938 0.000071 BFGS: 381 09:36:41 -68.861938 0.000033 BFGS: 382 09:36:41 -68.861938 0.000012 BFGS: 383 09:36:41 -68.861938 0.000017 BFGS: 384 09:36:41 -68.861938 0.000045 BFGS: 385 09:36:42 -68.861938 0.000017 BFGS: 386 09:36:42 -68.861938 0.000040 BFGS: 387 09:36:42 -68.861938 0.000046 BFGS: 388 09:36:42 -68.861938 0.000062 BFGS: 389 09:36:42 -68.861938 0.000039 BFGS: 390 09:36:42 -68.861938 0.000139 BFGS: 391 09:36:42 -68.861938 0.000059 BFGS: 392 09:36:42 -68.861938 0.000052 BFGS: 393 09:36:42 -68.861938 0.000721 BFGS: 394 09:36:42 -68.861938 0.000312 BFGS: 395 09:36:43 -68.861938 0.000064 BFGS: 396 09:36:43 -68.861938 0.000050 BFGS: 397 09:36:43 -68.861938 0.000730 BFGS: 398 09:36:43 -68.861938 0.000070 BFGS: 399 09:36:43 -68.861938 0.000060 BFGS: 400 09:36:43 -68.861938 0.000764 BFGS: 401 09:36:43 -68.861938 0.000052 BFGS: 402 09:36:43 -68.861938 0.000039 BFGS: 403 09:36:43 -68.861938 0.000604 BFGS: 404 09:36:43 -68.861938 0.000029 BFGS: 405 09:36:43 -68.861938 0.000017 BFGS: 406 09:36:43 -68.861938 0.000250 BFGS: 407 09:36:43 -68.861938 0.000009 BFGS: 408 09:36:43 -68.861938 0.000018 BFGS: 409 09:36:44 -68.861938 0.000082 BFGS: 410 09:36:44 -68.861938 0.000042 BFGS: 411 09:36:44 -68.861938 0.000028 BFGS: 412 09:36:44 -68.861938 0.000008 BFGS: 413 09:36:44 -68.861938 0.000036 BFGS: 414 09:36:44 -68.861938 0.000022 BFGS: 415 09:36:44 -68.861938 0.000022 BFGS: 416 09:36:44 -68.861938 0.000005 BFGS: 417 09:36:45 -68.861938 0.000021 BFGS: 418 09:36:45 -68.861938 0.000001 BFGS: 419 09:36:45 -68.861938 0.000001 BFGS: 420 09:36:45 -68.861938 0.000015 BFGS: 421 09:36:45 -68.861938 0.000001 BFGS: 422 09:36:45 -68.861938 0.000004 BFGS: 423 09:36:45 -68.861938 0.000020 BFGS: 424 09:36:45 -68.861938 0.000003 BFGS: 425 09:36:46 -68.861938 0.000022 BFGS: 426 09:36:46 -68.861938 0.000023 BFGS: 427 09:36:46 -68.861938 0.000013 BFGS: 428 09:36:46 -68.861938 0.000031 BFGS: 429 09:36:46 -68.861938 0.000004 BFGS: 430 09:36:46 -68.861938 0.000001 BFGS: 431 09:36:46 -68.861938 0.000013 BFGS: 432 09:36:46 -68.861938 0.000003 BFGS: 433 09:36:46 -68.861938 0.000004 BFGS: 434 09:36:47 -68.861938 0.000006 BFGS: 435 09:36:47 -68.861938 0.000004 BFGS: 436 09:36:47 -68.861938 0.000003 BFGS: 437 09:36:47 -68.861938 0.000001 BFGS: 438 09:36:47 -68.861938 0.000003 BFGS: 439 09:36:48 -68.861938 0.000001 BFGS: 440 09:36:48 -68.861938 0.000000 BFGS: 441 09:36:48 -68.861938 0.000003 BFGS: 442 09:36:48 -68.861938 0.000001 BFGS: 443 09:36:48 -68.861938 0.000010 BFGS: 444 09:36:48 -68.861938 0.000001 BFGS: 445 09:36:48 -68.861938 0.000000 BFGS: 446 09:36:48 -68.861938 0.000023 BFGS: 447 09:36:49 -68.861938 0.000000 BFGS: 448 09:36:49 -68.861938 0.000000 BFGS: 449 09:36:49 -68.861938 0.000010 BFGS: 450 09:36:49 -68.861938 0.000000 BFGS: 451 09:36:49 -68.861938 0.000000 BFGS: 452 09:36:49 -68.861938 0.000004 BFGS: 453 09:36:49 -68.861938 0.000001 BFGS: 454 09:36:49 -68.861938 0.000001 BFGS: 455 09:36:49 -68.861938 0.000002 BFGS: 456 09:36:49 -68.861938 0.000001 BFGS: 457 09:36:50 -68.861938 0.000000 BFGS: 458 09:36:50 -68.861938 0.000000 BFGS: 459 09:36:50 -68.861938 0.000002 BFGS: 460 09:36:50 -68.861938 0.000000 BFGS: 461 09:36:50 -68.861938 0.000000 BFGS: 462 09:36:50 -68.861938 0.000002 BFGS: 463 09:36:50 -68.861938 0.000000 BFGS: 464 09:36:50 -68.861938 0.000000 BFGS: 465 09:36:50 -68.861938 0.000003 BFGS: 466 09:36:50 -68.861938 0.000000 BFGS: 467 09:36:50 -68.861938 0.000000 BFGS: 468 09:36:50 -68.861938 0.000004 BFGS: 469 09:36:51 -68.861938 0.000000 BFGS: 470 09:36:51 -68.861938 0.000000 BFGS: 471 09:36:51 -68.861938 0.000004 BFGS: 472 09:36:51 -68.861938 0.000000 BFGS: 473 09:36:51 -68.861938 0.000000 BFGS: 474 09:36:51 -68.861938 0.000004 BFGS: 475 09:36:51 -68.861938 0.000000 BFGS: 476 09:36:51 -68.861938 0.000000 BFGS: 477 09:36:51 -68.861938 0.000004 BFGS: 478 09:36:51 -68.861938 0.000000 BFGS: 479 09:36:51 -68.861938 0.000000 BFGS: 480 09:36:51 -68.861938 0.000003 BFGS: 481 09:36:52 -68.861938 0.000000 BFGS: 482 09:36:52 -68.861938 0.000000 BFGS: 483 09:36:52 -68.861938 0.000001 BFGS: 484 09:36:52 -68.861938 0.000000 BFGS: 485 09:36:52 -68.861938 0.000000 BFGS: 486 09:36:53 -68.861938 0.000001 BFGS: 487 09:36:53 -68.861938 0.000000 BFGS: 488 09:36:53 -68.861938 0.000000 BFGS: 489 09:36:53 -68.861938 0.000000 BFGS: 490 09:36:53 -68.861938 0.000000 BFGS: 491 09:36:53 -68.861938 0.000000 BFGS: 492 09:36:53 -68.861938 0.000000 BFGS: 493 09:36:54 -68.861938 0.000000 Minimization converged after 493 steps. Maximum force component: 7.917526578489519e-09 eV/Angstrom Maximum stress component: 1.434957021031965e-10 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 = [[3.07482697e-31 3.97603884e-31 3.33351658e-01] [6.66666667e-01 3.33333333e-01 6.66684992e-01] [3.33333333e-01 6.66666667e-01 1.83250336e-05] [1.00000000e+00 1.00000000e+00 6.66648342e-01] [6.66666667e-01 3.33333333e-01 9.99981675e-01] [3.33333333e-01 6.66666667e-01 3.33315008e-01] [7.77609974e-01 8.88805558e-01 3.33351658e-01] [1.11194442e-01 8.88804415e-01 3.33351658e-01] [1.11195585e-01 2.22390026e-01 3.33351658e-01] [4.44276640e-01 2.22138892e-01 6.66684992e-01] [7.77861108e-01 2.22137749e-01 6.66684992e-01] [7.77862251e-01 5.55723360e-01 6.66684992e-01] [1.10943307e-01 5.55472225e-01 1.83250340e-05] [4.44527775e-01 5.55471082e-01 1.83250340e-05] [4.44528918e-01 8.89056693e-01 1.83250340e-05] [2.22390026e-01 1.11194442e-01 6.66648342e-01] [8.88805558e-01 1.11195585e-01 6.66648342e-01] [8.88804415e-01 7.77609974e-01 6.66648342e-01] [8.89056693e-01 4.44527775e-01 9.99981675e-01] [5.55472225e-01 4.44528918e-01 9.99981675e-01] [5.55471082e-01 1.10943307e-01 9.99981675e-01] [5.55723360e-01 7.77861108e-01 3.33315008e-01] [2.22138892e-01 7.77862251e-01 3.33315008e-01] [2.22137749e-01 4.44276640e-01 3.33315008e-01]] cellpar = Cell([[11.454844224904337, -1.0532658866925715e-11, 4.1948831426810274e-16], [-5.72742211244304, 9.920186095165887, -7.502650153848089e-16], [1.8827080328029467e-16, 5.632345030937241e-15, 7.506284671954205]]) forces = [[ 4.40226841e-27 -1.50608503e-28 9.31082319e-12] [ 4.37817167e-27 -1.36696242e-28 9.31082319e-12] [ 4.34604268e-27 -1.36696242e-28 9.31082319e-12] [ 3.84283396e-27 1.43652372e-28 -9.31082319e-12] [ 3.87897908e-27 1.64520764e-28 -9.31082319e-12] [ 3.87897908e-27 1.36696241e-28 -9.31082319e-12] [-6.85663429e-09 -3.95901420e-09 -6.42005187e-12] [ 6.85692401e-09 -3.95851238e-09 -6.42005187e-12] [-2.89721143e-13 7.91752658e-09 -6.42005187e-12] [-6.85663429e-09 -3.95901420e-09 -6.42005187e-12] [ 6.85692401e-09 -3.95851238e-09 -6.42005187e-12] [-2.89721143e-13 7.91752658e-09 -6.42005187e-12] [-6.85663429e-09 -3.95901420e-09 -6.42005187e-12] [ 6.85692401e-09 -3.95851238e-09 -6.42005187e-12] [-2.89721143e-13 7.91752658e-09 -6.42005187e-12] [ 6.85663429e-09 3.95901420e-09 6.42005187e-12] [-6.85692401e-09 3.95851238e-09 6.42005187e-12] [ 2.89721143e-13 -7.91752658e-09 6.42005187e-12] [ 6.85663429e-09 3.95901420e-09 6.42005187e-12] [-6.85692401e-09 3.95851238e-09 6.42005187e-12] [ 2.89721143e-13 -7.91752658e-09 6.42005187e-12] [ 6.85663429e-09 3.95901420e-09 6.42005187e-12] [-6.85692401e-09 3.95851238e-09 6.42005187e-12] [ 2.89721143e-13 -7.91752658e-09 6.42005187e-12]] stress = [ 1.43495702e-10 1.43495702e-10 9.63177776e-18 -1.07672077e-25 -3.59912278e-27 -8.24595334e-26] energy per atom = -2.8692474051373247 =============================================== 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.