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 16:07:06 -36.213409 14.9455 BFGS: 1 16:07:06 -40.299276 13.6987 BFGS: 2 16:07:06 -44.402791 11.4546 BFGS: 3 16:07:06 -47.389088 9.4476 BFGS: 4 16:07:06 -49.746730 7.9161 BFGS: 5 16:07:06 -52.089438 6.1319 BFGS: 6 16:07:07 -54.413271 5.6378 BFGS: 7 16:07:07 -56.548967 6.5985 BFGS: 8 16:07:07 -58.105873 5.0176 BFGS: 9 16:07:07 -58.480702 1.7418 BFGS: 10 16:07:07 -58.543838 1.7138 BFGS: 11 16:07:07 -58.768507 1.6012 BFGS: 12 16:07:07 -58.888804 1.0676 BFGS: 13 16:07:07 -59.046466 1.1030 BFGS: 14 16:07:07 -59.204462 1.0520 BFGS: 15 16:07:07 -59.365987 1.0213 BFGS: 16 16:07:07 -59.526372 1.0053 BFGS: 17 16:07:07 -59.684170 0.9913 BFGS: 18 16:07:07 -59.838488 0.9766 BFGS: 19 16:07:07 -59.988836 0.9613 BFGS: 20 16:07:07 -60.135042 0.9459 BFGS: 21 16:07:07 -60.275838 0.9306 BFGS: 22 16:07:07 -60.411590 0.9154 BFGS: 23 16:07:07 -60.542722 0.9006 BFGS: 24 16:07:07 -60.669651 0.8860 BFGS: 25 16:07:07 -60.792775 0.8717 BFGS: 26 16:07:07 -60.912473 0.8577 BFGS: 27 16:07:07 -61.029096 0.8440 BFGS: 28 16:07:07 -61.142969 0.8304 BFGS: 29 16:07:07 -61.254388 0.8171 BFGS: 30 16:07:07 -61.363621 0.8040 BFGS: 31 16:07:07 -61.470911 0.7910 BFGS: 32 16:07:07 -61.576471 0.7783 BFGS: 33 16:07:07 -61.680494 0.7657 BFGS: 34 16:07:07 -61.783149 0.7533 BFGS: 35 16:07:07 -61.884426 0.7410 BFGS: 36 16:07:07 -61.963492 1.1781 BFGS: 37 16:07:07 -62.082351 1.4437 BFGS: 38 16:07:07 -62.185866 1.5984 BFGS: 39 16:07:07 -62.295626 1.6812 BFGS: 40 16:07:08 -62.407091 1.7388 BFGS: 41 16:07:08 -62.519338 1.7832 BFGS: 42 16:07:08 -62.632071 1.8189 BFGS: 43 16:07:08 -62.745232 1.8639 BFGS: 44 16:07:08 -62.860775 1.8970 BFGS: 45 16:07:08 -62.977827 1.9192 BFGS: 46 16:07:08 -63.095558 1.9339 BFGS: 47 16:07:08 -63.213503 1.9433 BFGS: 48 16:07:08 -63.331380 1.9484 BFGS: 49 16:07:08 -63.449008 1.9501 BFGS: 50 16:07:08 -63.566256 1.9489 BFGS: 51 16:07:08 -63.683021 1.9450 BFGS: 52 16:07:08 -63.799217 1.9388 BFGS: 53 16:07:08 -63.914766 1.9305 BFGS: 54 16:07:08 -64.029598 1.9202 BFGS: 55 16:07:08 -64.143646 1.9083 BFGS: 56 16:07:09 -64.256852 1.8948 BFGS: 57 16:07:09 -64.369161 1.8798 BFGS: 58 16:07:09 -64.480521 1.8636 BFGS: 59 16:07:09 -64.590889 1.8461 BFGS: 60 16:07:09 -64.700222 1.8276 BFGS: 61 16:07:09 -64.808487 1.8081 BFGS: 62 16:07:09 -64.915649 1.7877 BFGS: 63 16:07:09 -65.021682 1.7665 BFGS: 64 16:07:09 -65.126560 1.7446 BFGS: 65 16:07:09 -65.230262 1.7220 BFGS: 66 16:07:09 -65.332769 1.6988 BFGS: 67 16:07:09 -65.434064 1.6751 BFGS: 68 16:07:10 -65.534134 1.6509 BFGS: 69 16:07:10 -65.632967 1.6263 BFGS: 70 16:07:10 -65.730550 1.6013 BFGS: 71 16:07:10 -65.826875 1.5759 BFGS: 72 16:07:10 -65.921935 1.5502 BFGS: 73 16:07:10 -66.015721 1.5242 BFGS: 74 16:07:10 -66.108228 1.4979 BFGS: 75 16:07:10 -66.199451 1.4715 BFGS: 76 16:07:10 -66.289384 1.4448 BFGS: 77 16:07:10 -66.378024 1.4180 BFGS: 78 16:07:10 -66.465366 1.3910 BFGS: 79 16:07:10 -66.551408 1.3639 BFGS: 80 16:07:10 -66.632929 1.0571 BFGS: 81 16:07:10 -66.688464 1.0410 BFGS: 82 16:07:11 -66.731419 1.2590 BFGS: 83 16:07:11 -66.771582 1.4627 BFGS: 84 16:07:11 -66.811237 1.6327 BFGS: 85 16:07:11 -66.851276 1.7739 BFGS: 86 16:07:11 -66.891932 1.8885 BFGS: 87 16:07:11 -66.927594 1.9698 BFGS: 88 16:07:11 -66.961522 2.0286 BFGS: 89 16:07:11 -66.997368 2.0657 BFGS: 90 16:07:11 -67.036451 2.0835 BFGS: 91 16:07:11 -67.079072 2.0842 BFGS: 92 16:07:11 -67.125135 2.0694 BFGS: 93 16:07:11 -67.174391 2.0402 BFGS: 94 16:07:11 -67.226509 1.9971 BFGS: 95 16:07:11 -67.281103 1.9407 BFGS: 96 16:07:12 -67.337732 1.8712 BFGS: 97 16:07:12 -67.395901 1.7889 BFGS: 98 16:07:12 -67.455059 1.6940 BFGS: 99 16:07:12 -67.514604 1.5867 BFGS: 100 16:07:12 -67.573888 1.4673 BFGS: 101 16:07:12 -67.632239 1.3362 BFGS: 102 16:07:12 -67.688923 1.2044 BFGS: 103 16:07:12 -67.745513 1.2032 BFGS: 104 16:07:12 -67.813496 1.3380 BFGS: 105 16:07:12 -67.869163 0.9869 BFGS: 106 16:07:12 -67.928331 0.6737 BFGS: 107 16:07:12 -67.981877 0.5309 BFGS: 108 16:07:12 -68.030614 0.4780 BFGS: 109 16:07:12 -68.075476 0.4276 BFGS: 110 16:07:12 -68.117094 0.3814 BFGS: 111 16:07:13 -68.155930 0.3402 BFGS: 112 16:07:13 -68.192348 0.3043 BFGS: 113 16:07:13 -68.226645 0.2738 BFGS: 114 16:07:13 -68.259072 0.2483 BFGS: 115 16:07:13 -68.289840 0.2273 BFGS: 116 16:07:13 -68.319130 0.2103 BFGS: 117 16:07:13 -68.347095 0.1965 BFGS: 118 16:07:13 -68.373867 0.1889 BFGS: 119 16:07:13 -68.399556 0.1899 BFGS: 120 16:07:13 -68.424255 0.1886 BFGS: 121 16:07:13 -68.448042 0.1856 BFGS: 122 16:07:13 -68.470984 0.1812 BFGS: 123 16:07:13 -68.493134 0.1757 BFGS: 124 16:07:13 -68.514538 0.1694 BFGS: 125 16:07:13 -68.535232 0.1624 BFGS: 126 16:07:13 -68.555247 0.1548 BFGS: 127 16:07:13 -68.574604 0.1469 BFGS: 128 16:07:13 -68.593321 0.1386 BFGS: 129 16:07:13 -68.611410 0.1301 BFGS: 130 16:07:13 -68.628880 0.1214 BFGS: 131 16:07:14 -68.645734 0.1125 BFGS: 132 16:07:14 -68.661971 0.1035 BFGS: 133 16:07:14 -68.677589 0.0982 BFGS: 134 16:07:14 -68.692581 0.0929 BFGS: 135 16:07:14 -68.706937 0.0881 BFGS: 136 16:07:14 -68.720646 0.0860 BFGS: 137 16:07:14 -68.733692 0.0838 BFGS: 138 16:07:14 -68.746058 0.0814 BFGS: 139 16:07:14 -68.757726 0.0788 BFGS: 140 16:07:14 -68.768674 0.0759 BFGS: 141 16:07:14 -68.778877 0.0727 BFGS: 142 16:07:14 -68.788312 0.0691 BFGS: 143 16:07:14 -68.796949 0.0652 BFGS: 144 16:07:14 -68.804761 0.0608 BFGS: 145 16:07:14 -68.811715 0.0560 BFGS: 146 16:07:14 -68.817778 0.0507 BFGS: 147 16:07:14 -68.822918 0.0447 BFGS: 148 16:07:14 -68.827094 0.0385 BFGS: 149 16:07:14 -68.830285 0.0293 BFGS: 150 16:07:14 -68.832388 0.0298 BFGS: 151 16:07:14 -68.833249 0.0935 BFGS: 152 16:07:14 -68.833333 0.0672 BFGS: 153 16:07:15 -68.833635 0.0112 BFGS: 154 16:07:15 -68.833644 0.0096 BFGS: 155 16:07:15 -68.833690 0.0259 BFGS: 156 16:07:15 -68.833722 0.0365 BFGS: 157 16:07:15 -68.833891 0.0371 BFGS: 158 16:07:15 -68.834317 0.0530 BFGS: 159 16:07:15 -68.834677 0.0658 BFGS: 160 16:07:15 -68.834994 0.0731 BFGS: 161 16:07:15 -68.835274 0.0755 BFGS: 162 16:07:15 -68.835521 0.0736 BFGS: 163 16:07:15 -68.835734 0.0678 BFGS: 164 16:07:15 -68.835913 0.0586 BFGS: 165 16:07:15 -68.836057 0.0463 BFGS: 166 16:07:15 -68.836165 0.0384 BFGS: 167 16:07:15 -68.836238 0.0387 BFGS: 168 16:07:16 -68.836280 0.0389 BFGS: 169 16:07:16 -68.836300 0.0390 BFGS: 170 16:07:16 -68.836361 0.0393 BFGS: 171 16:07:16 -68.836463 0.0394 BFGS: 172 16:07:16 -68.836602 0.0395 BFGS: 173 16:07:16 -68.836810 0.0395 BFGS: 174 16:07:16 -68.837036 0.0394 BFGS: 175 16:07:16 -68.837355 0.0392 BFGS: 176 16:07:16 -68.837666 0.0391 BFGS: 177 16:07:16 -68.838068 0.0388 BFGS: 178 16:07:16 -68.838483 0.0385 BFGS: 179 16:07:16 -68.838974 0.0381 BFGS: 180 16:07:16 -68.839491 0.0381 BFGS: 181 16:07:16 -68.840078 0.0406 BFGS: 182 16:07:16 -68.840690 0.0413 BFGS: 183 16:07:16 -68.836866 0.5507 BFGS: 184 16:07:16 -68.840797 0.0367 BFGS: 185 16:07:16 -68.840869 0.0365 BFGS: 186 16:07:16 -68.840936 0.0427 BFGS: 187 16:07:16 -68.841010 0.0421 BFGS: 188 16:07:16 -68.841085 0.0301 BFGS: 189 16:07:16 -68.841125 0.0165 BFGS: 190 16:07:16 -68.841144 0.0128 BFGS: 191 16:07:16 -68.841173 0.0080 BFGS: 192 16:07:16 -68.841209 0.0148 BFGS: 193 16:07:16 -68.841281 0.0348 BFGS: 194 16:07:16 -68.841441 0.0679 BFGS: 195 16:07:16 -68.841819 0.1206 BFGS: 196 16:07:16 -68.842152 0.1461 BFGS: 197 16:07:16 -68.842505 0.1623 BFGS: 198 16:07:16 -68.842878 0.1737 BFGS: 199 16:07:17 -68.843270 0.1820 BFGS: 200 16:07:17 -68.843677 0.1880 BFGS: 201 16:07:17 -68.844096 0.1922 BFGS: 202 16:07:17 -68.844524 0.1951 BFGS: 203 16:07:17 -68.844960 0.1968 BFGS: 204 16:07:17 -68.845400 0.1974 BFGS: 205 16:07:17 -68.845843 0.1972 BFGS: 206 16:07:17 -68.846286 0.1963 BFGS: 207 16:07:17 -68.846728 0.1947 BFGS: 208 16:07:17 -68.847167 0.1926 BFGS: 209 16:07:17 -68.847602 0.1900 BFGS: 210 16:07:17 -68.848033 0.1871 BFGS: 211 16:07:17 -68.848457 0.1838 BFGS: 212 16:07:17 -68.848874 0.1802 BFGS: 213 16:07:17 -68.849285 0.1764 BFGS: 214 16:07:17 -68.849686 0.1722 BFGS: 215 16:07:17 -68.850084 0.1683 BFGS: 216 16:07:17 -68.850462 0.1633 BFGS: 217 16:07:17 -68.850861 0.1608 BFGS: 218 16:07:17 -68.851184 0.1526 BFGS: 219 16:07:17 -68.851599 0.1535 BFGS: 220 16:07:17 -68.851925 0.1469 BFGS: 221 16:07:17 -68.852271 0.1431 BFGS: 222 16:07:17 -68.852597 0.1380 BFGS: 223 16:07:17 -68.852920 0.1335 BFGS: 224 16:07:17 -68.853232 0.1286 BFGS: 225 16:07:17 -68.853537 0.1240 BFGS: 226 16:07:18 -68.853832 0.1193 BFGS: 227 16:07:18 -68.854120 0.1147 BFGS: 228 16:07:18 -68.854399 0.1101 BFGS: 229 16:07:18 -68.854671 0.1057 BFGS: 230 16:07:18 -68.854934 0.1012 BFGS: 231 16:07:18 -68.855189 0.0970 BFGS: 232 16:07:18 -68.855437 0.0927 BFGS: 233 16:07:18 -68.855678 0.0886 BFGS: 234 16:07:18 -68.855910 0.0846 BFGS: 235 16:07:18 -68.856137 0.0808 BFGS: 236 16:07:18 -68.856355 0.0769 BFGS: 237 16:07:18 -68.856568 0.0734 BFGS: 238 16:07:18 -68.856772 0.0722 BFGS: 239 16:07:18 -68.856974 0.0695 BFGS: 240 16:07:18 -68.857162 0.0700 BFGS: 241 16:07:18 -68.857356 0.0647 BFGS: 242 16:07:18 -68.857526 0.0687 BFGS: 243 16:07:18 -68.857712 0.0613 BFGS: 244 16:07:18 -68.857873 0.0642 BFGS: 245 16:07:18 -68.858041 0.0605 BFGS: 246 16:07:18 -68.858197 0.0607 BFGS: 247 16:07:18 -68.858351 0.0585 BFGS: 248 16:07:18 -68.858498 0.0578 BFGS: 249 16:07:18 -68.858642 0.0560 BFGS: 250 16:07:18 -68.858780 0.0551 BFGS: 251 16:07:18 -68.858915 0.0533 BFGS: 252 16:07:18 -68.859044 0.0524 BFGS: 253 16:07:18 -68.859170 0.0505 BFGS: 254 16:07:18 -68.859290 0.0498 BFGS: 255 16:07:18 -68.859408 0.0476 BFGS: 256 16:07:18 -68.859520 0.0476 BFGS: 257 16:07:18 -68.859631 0.0443 BFGS: 258 16:07:19 -68.859733 0.0458 BFGS: 259 16:07:19 -68.859838 0.0416 BFGS: 260 16:07:19 -68.859933 0.0434 BFGS: 261 16:07:19 -68.860029 0.0404 BFGS: 262 16:07:19 -68.860118 0.0409 BFGS: 263 16:07:19 -68.860207 0.0387 BFGS: 264 16:07:19 -68.860291 0.0388 BFGS: 265 16:07:19 -68.860373 0.0365 BFGS: 266 16:07:19 -68.860450 0.0370 BFGS: 267 16:07:19 -68.860527 0.0340 BFGS: 268 16:07:19 -68.860598 0.0357 BFGS: 269 16:07:19 -68.860669 0.0315 BFGS: 270 16:07:19 -68.860735 0.0337 BFGS: 271 16:07:19 -68.860800 0.0305 BFGS: 272 16:07:19 -68.860861 0.0311 BFGS: 273 16:07:19 -68.860921 0.0292 BFGS: 274 16:07:19 -68.860978 0.0288 BFGS: 275 16:07:19 -68.861032 0.0277 BFGS: 276 16:07:19 -68.861085 0.0266 BFGS: 277 16:07:19 -68.861134 0.0263 BFGS: 278 16:07:19 -68.861183 0.0239 BFGS: 279 16:07:19 -68.861227 0.0257 BFGS: 280 16:07:19 -68.861273 0.0219 BFGS: 281 16:07:19 -68.861312 0.0240 BFGS: 282 16:07:19 -68.861353 0.0219 BFGS: 283 16:07:19 -68.861390 0.0224 BFGS: 284 16:07:19 -68.861426 0.0210 BFGS: 285 16:07:19 -68.861460 0.0210 BFGS: 286 16:07:19 -68.861493 0.0197 BFGS: 287 16:07:19 -68.861524 0.0196 BFGS: 288 16:07:20 -68.861553 0.0182 BFGS: 289 16:07:20 -68.861581 0.0183 BFGS: 290 16:07:20 -68.861608 0.0164 BFGS: 291 16:07:20 -68.861632 0.0171 BFGS: 292 16:07:20 -68.861656 0.0145 BFGS: 293 16:07:20 -68.861678 0.0160 BFGS: 294 16:07:20 -68.861699 0.0130 BFGS: 295 16:07:20 -68.861718 0.0148 BFGS: 296 16:07:20 -68.861737 0.0122 BFGS: 297 16:07:20 -68.861753 0.0136 BFGS: 298 16:07:20 -68.861770 0.0121 BFGS: 299 16:07:20 -68.861785 0.0123 BFGS: 300 16:07:20 -68.861799 0.0117 BFGS: 301 16:07:20 -68.861812 0.0110 BFGS: 302 16:07:20 -68.861824 0.0107 BFGS: 303 16:07:20 -68.861835 0.0097 BFGS: 304 16:07:20 -68.861846 0.0093 BFGS: 305 16:07:20 -68.861856 0.0082 BFGS: 306 16:07:20 -68.861864 0.0079 BFGS: 307 16:07:20 -68.861873 0.0065 BFGS: 308 16:07:20 -68.861880 0.0071 BFGS: 309 16:07:20 -68.861887 0.0054 BFGS: 310 16:07:20 -68.861892 0.0075 BFGS: 311 16:07:20 -68.861898 0.0061 BFGS: 312 16:07:20 -68.861903 0.0065 BFGS: 313 16:07:20 -68.861908 0.0058 BFGS: 314 16:07:20 -68.861912 0.0060 BFGS: 315 16:07:20 -68.861916 0.0047 BFGS: 316 16:07:20 -68.861919 0.0056 BFGS: 317 16:07:20 -68.861922 0.0041 BFGS: 318 16:07:20 -68.861924 0.0052 BFGS: 319 16:07:20 -68.861926 0.0044 BFGS: 320 16:07:20 -68.861928 0.0043 BFGS: 321 16:07:20 -68.861930 0.0035 BFGS: 322 16:07:20 -68.861931 0.0033 BFGS: 323 16:07:20 -68.861933 0.0018 BFGS: 324 16:07:20 -68.861933 0.0035 BFGS: 325 16:07:20 -68.861934 0.0029 BFGS: 326 16:07:20 -68.861935 0.0014 BFGS: 327 16:07:20 -68.861935 0.0031 BFGS: 328 16:07:21 -68.861936 0.0024 BFGS: 329 16:07:21 -68.861936 0.0020 BFGS: 330 16:07:21 -68.861936 0.0002 BFGS: 331 16:07:21 -68.861936 0.0011 BFGS: 332 16:07:21 -68.861936 0.0037 BFGS: 333 16:07:21 -68.861937 0.0013 BFGS: 334 16:07:21 -68.861937 0.0002 BFGS: 335 16:07:21 -68.861937 0.0015 BFGS: 336 16:07:21 -68.861937 0.0003 BFGS: 337 16:07:21 -68.861937 0.0002 BFGS: 338 16:07:21 -68.861937 0.0011 BFGS: 339 16:07:21 -68.861937 0.0003 BFGS: 340 16:07:21 -68.861937 0.0002 BFGS: 341 16:07:21 -68.861937 0.0004 BFGS: 342 16:07:21 -68.861937 0.0010 BFGS: 343 16:07:21 -68.861937 0.0010 BFGS: 344 16:07:21 -68.861937 0.0015 BFGS: 345 16:07:21 -68.861937 0.0002 BFGS: 346 16:07:21 -68.861937 0.0002 BFGS: 347 16:07:21 -68.861937 0.0005 BFGS: 348 16:07:21 -68.861937 0.0010 BFGS: 349 16:07:21 -68.861937 0.0011 BFGS: 350 16:07:21 -68.861938 0.0003 BFGS: 351 16:07:21 -68.861938 0.0011 BFGS: 352 16:07:21 -68.861938 0.0003 BFGS: 353 16:07:21 -68.861938 0.0001 BFGS: 354 16:07:21 -68.861938 0.0007 BFGS: 355 16:07:21 -68.861938 0.0003 BFGS: 356 16:07:21 -68.861938 0.0001 BFGS: 357 16:07:21 -68.861938 0.0001 BFGS: 358 16:07:21 -68.861938 0.0002 BFGS: 359 16:07:21 -68.861938 0.0011 BFGS: 360 16:07:21 -68.861938 0.0002 BFGS: 361 16:07:21 -68.861938 0.0002 BFGS: 362 16:07:21 -68.861938 0.0012 BFGS: 363 16:07:21 -68.861938 0.0001 BFGS: 364 16:07:21 -68.861938 0.0001 BFGS: 365 16:07:21 -68.861938 0.0013 BFGS: 366 16:07:21 -68.861938 0.0001 BFGS: 367 16:07:22 -68.861938 0.0001 BFGS: 368 16:07:22 -68.861938 0.0011 BFGS: 369 16:07:22 -68.861938 0.0001 BFGS: 370 16:07:22 -68.861938 0.0000 BFGS: 371 16:07:22 -68.861938 0.0008 BFGS: 372 16:07:22 -68.861938 0.0000 BFGS: 373 16:07:22 -68.861938 0.0000 BFGS: 374 16:07:22 -68.861938 0.0004 BFGS: 375 16:07:22 -68.861938 0.0000 BFGS: 376 16:07:22 -68.861938 0.0000 BFGS: 377 16:07:22 -68.861938 0.0002 BFGS: 378 16:07:22 -68.861938 0.0000 BFGS: 379 16:07:22 -68.861938 0.0000 BFGS: 380 16:07:22 -68.861938 0.0001 BFGS: 381 16:07:22 -68.861938 0.0000 BFGS: 382 16:07:22 -68.861938 0.0000 BFGS: 383 16:07:22 -68.861938 0.0000 BFGS: 384 16:07:22 -68.861938 0.0000 BFGS: 385 16:07:22 -68.861938 0.0000 BFGS: 386 16:07:22 -68.861938 0.0000 BFGS: 387 16:07:22 -68.861938 0.0000 BFGS: 388 16:07:22 -68.861938 0.0001 BFGS: 389 16:07:22 -68.861938 0.0000 BFGS: 390 16:07:22 -68.861938 0.0001 BFGS: 391 16:07:22 -68.861938 0.0001 BFGS: 392 16:07:22 -68.861938 0.0001 BFGS: 393 16:07:22 -68.861938 0.0007 BFGS: 394 16:07:22 -68.861938 0.0003 BFGS: 395 16:07:22 -68.861938 0.0001 BFGS: 396 16:07:22 -68.861938 0.0000 BFGS: 397 16:07:22 -68.861938 0.0007 BFGS: 398 16:07:22 -68.861938 0.0001 BFGS: 399 16:07:22 -68.861938 0.0001 BFGS: 400 16:07:22 -68.861938 0.0008 BFGS: 401 16:07:22 -68.861938 0.0001 BFGS: 402 16:07:22 -68.861938 0.0000 BFGS: 403 16:07:22 -68.861938 0.0006 BFGS: 404 16:07:22 -68.861938 0.0000 BFGS: 405 16:07:22 -68.861938 0.0000 BFGS: 406 16:07:22 -68.861938 0.0002 BFGS: 407 16:07:23 -68.861938 0.0000 BFGS: 408 16:07:23 -68.861938 0.0000 BFGS: 409 16:07:23 -68.861938 0.0001 BFGS: 410 16:07:23 -68.861938 0.0000 BFGS: 411 16:07:23 -68.861938 0.0000 BFGS: 412 16:07:23 -68.861938 0.0000 BFGS: 413 16:07:23 -68.861938 0.0000 BFGS: 414 16:07:23 -68.861938 0.0000 BFGS: 415 16:07:23 -68.861938 0.0000 BFGS: 416 16:07:23 -68.861938 0.0000 BFGS: 417 16:07:23 -68.861938 0.0000 BFGS: 418 16:07:23 -68.861938 0.0000 BFGS: 419 16:07:23 -68.861938 0.0000 BFGS: 420 16:07:23 -68.861938 0.0000 BFGS: 421 16:07:23 -68.861938 0.0000 BFGS: 422 16:07:23 -68.861938 0.0000 BFGS: 423 16:07:23 -68.861938 0.0000 BFGS: 424 16:07:23 -68.861938 0.0000 BFGS: 425 16:07:23 -68.861938 0.0000 BFGS: 426 16:07:23 -68.861938 0.0000 BFGS: 427 16:07:23 -68.861938 0.0000 BFGS: 428 16:07:23 -68.861938 0.0000 BFGS: 429 16:07:23 -68.861938 0.0000 BFGS: 430 16:07:23 -68.861938 0.0000 BFGS: 431 16:07:23 -68.861938 0.0000 BFGS: 432 16:07:23 -68.861938 0.0000 BFGS: 433 16:07:23 -68.861938 0.0000 BFGS: 434 16:07:23 -68.861938 0.0000 BFGS: 435 16:07:23 -68.861938 0.0000 BFGS: 436 16:07:23 -68.861938 0.0000 BFGS: 437 16:07:23 -68.861938 0.0000 BFGS: 438 16:07:23 -68.861938 0.0000 BFGS: 439 16:07:23 -68.861938 0.0000 BFGS: 440 16:07:23 -68.861938 0.0000 BFGS: 441 16:07:23 -68.861938 0.0000 BFGS: 442 16:07:23 -68.861938 0.0000 BFGS: 443 16:07:23 -68.861938 0.0000 BFGS: 444 16:07:23 -68.861938 0.0000 BFGS: 445 16:07:23 -68.861938 0.0000 BFGS: 446 16:07:23 -68.861938 0.0000 BFGS: 447 16:07:23 -68.861938 0.0000 BFGS: 448 16:07:23 -68.861938 0.0000 BFGS: 449 16:07:23 -68.861938 0.0000 BFGS: 450 16:07:23 -68.861938 0.0000 BFGS: 451 16:07:23 -68.861938 0.0000 BFGS: 452 16:07:23 -68.861938 0.0000 BFGS: 453 16:07:23 -68.861938 0.0000 BFGS: 454 16:07:23 -68.861938 0.0000 BFGS: 455 16:07:23 -68.861938 0.0000 BFGS: 456 16:07:23 -68.861938 0.0000 BFGS: 457 16:07:23 -68.861938 0.0000 BFGS: 458 16:07:23 -68.861938 0.0000 BFGS: 459 16:07:23 -68.861938 0.0000 BFGS: 460 16:07:23 -68.861938 0.0000 BFGS: 461 16:07:23 -68.861938 0.0000 BFGS: 462 16:07:23 -68.861938 0.0000 BFGS: 463 16:07:23 -68.861938 0.0000 BFGS: 464 16:07:23 -68.861938 0.0000 BFGS: 465 16:07:24 -68.861938 0.0000 BFGS: 466 16:07:24 -68.861938 0.0000 BFGS: 467 16:07:24 -68.861938 0.0000 BFGS: 468 16:07:24 -68.861938 0.0000 BFGS: 469 16:07:24 -68.861938 0.0000 BFGS: 470 16:07:24 -68.861938 0.0000 BFGS: 471 16:07:24 -68.861938 0.0000 BFGS: 472 16:07:24 -68.861938 0.0000 BFGS: 473 16:07:24 -68.861938 0.0000 BFGS: 474 16:07:24 -68.861938 0.0000 BFGS: 475 16:07:24 -68.861938 0.0000 BFGS: 476 16:07:24 -68.861938 0.0000 BFGS: 477 16:07:24 -68.861938 0.0000 BFGS: 478 16:07:24 -68.861938 0.0000 BFGS: 479 16:07:24 -68.861938 0.0000 BFGS: 480 16:07:24 -68.861938 0.0000 BFGS: 481 16:07:24 -68.861938 0.0000 BFGS: 482 16:07:24 -68.861938 0.0000 BFGS: 483 16:07:24 -68.861938 0.0000 BFGS: 484 16:07:24 -68.861938 0.0000 BFGS: 485 16:07:24 -68.861938 0.0000 BFGS: 486 16:07:24 -68.861938 0.0000 BFGS: 487 16:07:24 -68.861938 0.0000 BFGS: 488 16:07:24 -68.861938 0.0000 BFGS: 489 16:07:24 -68.861938 0.0000 BFGS: 490 16:07:24 -68.861938 0.0000 BFGS: 491 16:07:24 -68.861938 0.0000 BFGS: 492 16:07:24 -68.861938 0.0000 BFGS: 493 16:07:24 -68.861938 0.0000 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.