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 16:07:06 -36.213408 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 -49.746729 7.9161 BFGS: 5 16:07:07 -52.089438 6.1319 BFGS: 6 16:07:07 -54.413270 5.6378 BFGS: 7 16:07:07 -56.548966 6.5985 BFGS: 8 16:07:07 -58.105871 5.0176 BFGS: 9 16:07:07 -58.480699 1.7418 BFGS: 10 16:07:07 -58.543835 1.7138 BFGS: 11 16:07:07 -58.768504 1.6012 BFGS: 12 16:07:07 -58.888800 1.0676 BFGS: 13 16:07:07 -59.046464 1.1030 BFGS: 14 16:07:07 -59.204459 1.0520 BFGS: 15 16:07:07 -59.365984 1.0213 BFGS: 16 16:07:07 -59.526370 1.0053 BFGS: 17 16:07:07 -59.684168 0.9913 BFGS: 18 16:07:07 -59.838486 0.9766 BFGS: 19 16:07:07 -59.988834 0.9613 BFGS: 20 16:07:07 -60.135040 0.9459 BFGS: 21 16:07:07 -60.275835 0.9306 BFGS: 22 16:07:07 -60.411588 0.9154 BFGS: 23 16:07:07 -60.542720 0.9006 BFGS: 24 16:07:07 -60.669648 0.8860 BFGS: 25 16:07:07 -60.792773 0.8717 BFGS: 26 16:07:07 -60.912471 0.8577 BFGS: 27 16:07:07 -61.029094 0.8440 BFGS: 28 16:07:07 -61.142966 0.8304 BFGS: 29 16:07:07 -61.254385 0.8171 BFGS: 30 16:07:07 -61.363618 0.8040 BFGS: 31 16:07:07 -61.470908 0.7910 BFGS: 32 16:07:07 -61.576468 0.7783 BFGS: 33 16:07:07 -61.680491 0.7657 BFGS: 34 16:07:07 -61.783146 0.7533 BFGS: 35 16:07:07 -61.884423 0.7410 BFGS: 36 16:07:07 -61.963491 1.1781 BFGS: 37 16:07:07 -62.082347 1.4437 BFGS: 38 16:07:07 -62.185862 1.5984 BFGS: 39 16:07:08 -62.295622 1.6812 BFGS: 40 16:07:08 -62.407087 1.7388 BFGS: 41 16:07:08 -62.519334 1.7832 BFGS: 42 16:07:08 -62.632067 1.8189 BFGS: 43 16:07:08 -62.745227 1.8639 BFGS: 44 16:07:08 -62.860771 1.8970 BFGS: 45 16:07:08 -62.977823 1.9192 BFGS: 46 16:07:08 -63.095555 1.9339 BFGS: 47 16:07:08 -63.213499 1.9433 BFGS: 48 16:07:08 -63.331376 1.9484 BFGS: 49 16:07:08 -63.449004 1.9501 BFGS: 50 16:07:08 -63.566252 1.9489 BFGS: 51 16:07:08 -63.683017 1.9450 BFGS: 52 16:07:08 -63.799213 1.9388 BFGS: 53 16:07:08 -63.914762 1.9305 BFGS: 54 16:07:08 -64.029593 1.9202 BFGS: 55 16:07:08 -64.143642 1.9083 BFGS: 56 16:07:08 -64.256848 1.8948 BFGS: 57 16:07:08 -64.369156 1.8798 BFGS: 58 16:07:08 -64.480517 1.8636 BFGS: 59 16:07:08 -64.590884 1.8461 BFGS: 60 16:07:08 -64.700218 1.8276 BFGS: 61 16:07:08 -64.808482 1.8081 BFGS: 62 16:07:08 -64.915644 1.7877 BFGS: 63 16:07:08 -65.021677 1.7665 BFGS: 64 16:07:08 -65.126555 1.7446 BFGS: 65 16:07:08 -65.230257 1.7220 BFGS: 66 16:07:08 -65.332764 1.6988 BFGS: 67 16:07:08 -65.434059 1.6751 BFGS: 68 16:07:08 -65.534129 1.6509 BFGS: 69 16:07:08 -65.632961 1.6263 BFGS: 70 16:07:08 -65.730544 1.6013 BFGS: 71 16:07:08 -65.826870 1.5759 BFGS: 72 16:07:08 -65.921929 1.5502 BFGS: 73 16:07:08 -66.015715 1.5242 BFGS: 74 16:07:08 -66.108222 1.4979 BFGS: 75 16:07:08 -66.199445 1.4715 BFGS: 76 16:07:08 -66.289378 1.4448 BFGS: 77 16:07:08 -66.378018 1.4180 BFGS: 78 16:07:08 -66.465360 1.3910 BFGS: 79 16:07:08 -66.551402 1.3639 BFGS: 80 16:07:08 -66.632923 1.0571 BFGS: 81 16:07:08 -66.688459 1.0410 BFGS: 82 16:07:08 -66.731414 1.2590 BFGS: 83 16:07:08 -66.771577 1.4627 BFGS: 84 16:07:08 -66.811233 1.6327 BFGS: 85 16:07:08 -66.851272 1.7739 BFGS: 86 16:07:08 -66.891929 1.8885 BFGS: 87 16:07:08 -66.927593 1.9698 BFGS: 88 16:07:08 -66.961521 2.0286 BFGS: 89 16:07:08 -66.997367 2.0657 BFGS: 90 16:07:08 -67.036450 2.0835 BFGS: 91 16:07:08 -67.079070 2.0842 BFGS: 92 16:07:08 -67.125134 2.0694 BFGS: 93 16:07:08 -67.174390 2.0402 BFGS: 94 16:07:08 -67.226508 1.9971 BFGS: 95 16:07:08 -67.281103 1.9407 BFGS: 96 16:07:08 -67.337732 1.8712 BFGS: 97 16:07:08 -67.395902 1.7889 BFGS: 98 16:07:08 -67.455061 1.6940 BFGS: 99 16:07:08 -67.514605 1.5867 BFGS: 100 16:07:09 -67.573890 1.4673 BFGS: 101 16:07:09 -67.632241 1.3362 BFGS: 102 16:07:09 -67.688925 1.2044 BFGS: 103 16:07:09 -67.745496 1.2030 BFGS: 104 16:07:09 -67.813489 1.3380 BFGS: 105 16:07:09 -67.869165 0.9868 BFGS: 106 16:07:09 -67.928340 0.6736 BFGS: 107 16:07:09 -67.981886 0.5308 BFGS: 108 16:07:09 -68.030622 0.4779 BFGS: 109 16:07:09 -68.075484 0.4275 BFGS: 110 16:07:09 -68.117102 0.3814 BFGS: 111 16:07:09 -68.155938 0.3402 BFGS: 112 16:07:09 -68.192356 0.3043 BFGS: 113 16:07:09 -68.226654 0.2738 BFGS: 114 16:07:09 -68.259080 0.2483 BFGS: 115 16:07:09 -68.289848 0.2274 BFGS: 116 16:07:09 -68.319138 0.2103 BFGS: 117 16:07:09 -68.347103 0.1965 BFGS: 118 16:07:09 -68.373875 0.1887 BFGS: 119 16:07:09 -68.399564 0.1897 BFGS: 120 16:07:09 -68.424263 0.1884 BFGS: 121 16:07:09 -68.448050 0.1854 BFGS: 122 16:07:09 -68.470991 0.1810 BFGS: 123 16:07:09 -68.493141 0.1755 BFGS: 124 16:07:09 -68.514545 0.1692 BFGS: 125 16:07:09 -68.535239 0.1622 BFGS: 126 16:07:09 -68.555253 0.1546 BFGS: 127 16:07:09 -68.574610 0.1467 BFGS: 128 16:07:09 -68.593327 0.1385 BFGS: 129 16:07:09 -68.611416 0.1299 BFGS: 130 16:07:09 -68.628886 0.1212 BFGS: 131 16:07:09 -68.645739 0.1123 BFGS: 132 16:07:09 -68.661976 0.1034 BFGS: 133 16:07:09 -68.677594 0.0982 BFGS: 134 16:07:10 -68.692585 0.0929 BFGS: 135 16:07:10 -68.706941 0.0881 BFGS: 136 16:07:10 -68.720649 0.0860 BFGS: 137 16:07:10 -68.733695 0.0838 BFGS: 138 16:07:10 -68.746061 0.0814 BFGS: 139 16:07:10 -68.757729 0.0788 BFGS: 140 16:07:10 -68.768676 0.0759 BFGS: 141 16:07:10 -68.778879 0.0727 BFGS: 142 16:07:10 -68.788313 0.0691 BFGS: 143 16:07:10 -68.796950 0.0652 BFGS: 144 16:07:10 -68.804761 0.0608 BFGS: 145 16:07:10 -68.811715 0.0560 BFGS: 146 16:07:10 -68.817778 0.0507 BFGS: 147 16:07:10 -68.822918 0.0447 BFGS: 148 16:07:10 -68.827094 0.0384 BFGS: 149 16:07:10 -68.830282 0.0297 BFGS: 150 16:07:10 -68.832397 0.0280 BFGS: 151 16:07:11 -68.833345 0.0753 BFGS: 152 16:07:11 -68.833195 0.0926 BFGS: 153 16:07:11 -68.833632 0.0112 BFGS: 154 16:07:11 -68.833641 0.0096 BFGS: 155 16:07:11 -68.833681 0.0214 BFGS: 156 16:07:11 -68.833713 0.0360 BFGS: 157 16:07:11 -68.833834 0.0365 BFGS: 158 16:07:11 -68.834280 0.0523 BFGS: 159 16:07:11 -68.834650 0.0676 BFGS: 160 16:07:11 -68.834972 0.0765 BFGS: 161 16:07:11 -68.835257 0.0798 BFGS: 162 16:07:11 -68.835509 0.0784 BFGS: 163 16:07:11 -68.835728 0.0728 BFGS: 164 16:07:11 -68.835914 0.0636 BFGS: 165 16:07:11 -68.836065 0.0512 BFGS: 166 16:07:11 -68.836180 0.0386 BFGS: 167 16:07:11 -68.836258 0.0387 BFGS: 168 16:07:11 -68.836304 0.0388 BFGS: 169 16:07:11 -68.836324 0.0388 BFGS: 170 16:07:11 -68.836369 0.0389 BFGS: 171 16:07:11 -68.836460 0.0389 BFGS: 172 16:07:11 -68.836585 0.0389 BFGS: 173 16:07:11 -68.836778 0.0411 BFGS: 174 16:07:11 -68.836989 0.0388 BFGS: 175 16:07:11 -68.837286 0.0412 BFGS: 176 16:07:11 -68.837591 0.0386 BFGS: 177 16:07:11 -68.837977 0.0383 BFGS: 178 16:07:11 -68.838386 0.0381 BFGS: 179 16:07:11 -68.838865 0.0377 BFGS: 180 16:07:11 -68.839372 0.0374 BFGS: 181 16:07:11 -68.839946 0.0369 BFGS: 182 16:07:11 -68.840544 0.0364 BFGS: 183 16:07:11 -68.839923 0.2779 BFGS: 184 16:07:11 -68.840674 0.0369 BFGS: 185 16:07:11 -68.840780 0.0367 BFGS: 186 16:07:11 -68.840726 0.1602 BFGS: 187 16:07:11 -68.840960 0.0367 BFGS: 188 16:07:11 -68.841066 0.0204 BFGS: 189 16:07:11 -68.841041 0.1028 BFGS: 190 16:07:11 -68.841132 0.0320 BFGS: 191 16:07:11 -68.841159 0.0182 BFGS: 192 16:07:11 -68.841212 0.0101 BFGS: 193 16:07:11 -68.841237 0.0136 BFGS: 194 16:07:11 -68.841263 0.0122 BFGS: 195 16:07:11 -68.841354 0.0157 BFGS: 196 16:07:12 -68.841508 0.0248 BFGS: 197 16:07:12 -68.841874 0.0405 BFGS: 198 16:07:12 -68.842673 0.0435 BFGS: 199 16:07:12 -68.843307 0.0685 BFGS: 200 16:07:12 -68.843954 0.0523 BFGS: 201 16:07:12 -68.844375 0.0609 BFGS: 202 16:07:12 -68.844782 0.0621 BFGS: 203 16:07:12 -68.845160 0.0661 BFGS: 204 16:07:12 -68.845532 0.0653 BFGS: 205 16:07:12 -68.845885 0.0681 BFGS: 206 16:07:12 -68.846236 0.0655 BFGS: 207 16:07:12 -68.846570 0.0682 BFGS: 208 16:07:12 -68.846906 0.0646 BFGS: 209 16:07:12 -68.847227 0.0665 BFGS: 210 16:07:12 -68.847548 0.0634 BFGS: 211 16:07:12 -68.847859 0.0641 BFGS: 212 16:07:12 -68.848168 0.0617 BFGS: 213 16:07:12 -68.848470 0.0616 BFGS: 214 16:07:12 -68.848768 0.0596 BFGS: 215 16:07:12 -68.849061 0.0618 BFGS: 216 16:07:12 -68.849351 0.0636 BFGS: 217 16:07:12 -68.849635 0.0656 BFGS: 218 16:07:12 -68.849917 0.0671 BFGS: 219 16:07:12 -68.850193 0.0690 BFGS: 220 16:07:12 -68.850468 0.0702 BFGS: 221 16:07:12 -68.850737 0.0720 BFGS: 222 16:07:12 -68.851005 0.0729 BFGS: 223 16:07:12 -68.851267 0.0745 BFGS: 224 16:07:12 -68.851528 0.0751 BFGS: 225 16:07:12 -68.851784 0.0766 BFGS: 226 16:07:12 -68.852039 0.0769 BFGS: 227 16:07:12 -68.852289 0.0781 BFGS: 228 16:07:12 -68.852538 0.0783 BFGS: 229 16:07:12 -68.852782 0.0791 BFGS: 230 16:07:12 -68.853025 0.0791 BFGS: 231 16:07:12 -68.853264 0.0796 BFGS: 232 16:07:12 -68.853501 0.0794 BFGS: 233 16:07:12 -68.853735 0.0797 BFGS: 234 16:07:12 -68.853967 0.0793 BFGS: 235 16:07:12 -68.854195 0.0793 BFGS: 236 16:07:12 -68.854421 0.0787 BFGS: 237 16:07:12 -68.854644 0.0785 BFGS: 238 16:07:13 -68.854865 0.0777 BFGS: 239 16:07:13 -68.855082 0.0773 BFGS: 240 16:07:13 -68.855298 0.0764 BFGS: 241 16:07:13 -68.855509 0.0759 BFGS: 242 16:07:13 -68.855719 0.0748 BFGS: 243 16:07:13 -68.855925 0.0741 BFGS: 244 16:07:13 -68.856128 0.0729 BFGS: 245 16:07:13 -68.856328 0.0721 BFGS: 246 16:07:13 -68.856526 0.0708 BFGS: 247 16:07:13 -68.856720 0.0699 BFGS: 248 16:07:13 -68.856911 0.0685 BFGS: 249 16:07:13 -68.857098 0.0676 BFGS: 250 16:07:13 -68.857283 0.0660 BFGS: 251 16:07:13 -68.857463 0.0651 BFGS: 252 16:07:13 -68.857641 0.0633 BFGS: 253 16:07:13 -68.857815 0.0625 BFGS: 254 16:07:13 -68.857986 0.0605 BFGS: 255 16:07:13 -68.858152 0.0598 BFGS: 256 16:07:13 -68.858316 0.0576 BFGS: 257 16:07:13 -68.858474 0.0571 BFGS: 258 16:07:13 -68.858631 0.0546 BFGS: 259 16:07:13 -68.858781 0.0543 BFGS: 260 16:07:13 -68.858930 0.0516 BFGS: 261 16:07:13 -68.859072 0.0514 BFGS: 262 16:07:13 -68.859213 0.0485 BFGS: 263 16:07:13 -68.859346 0.0486 BFGS: 264 16:07:13 -68.859479 0.0454 BFGS: 265 16:07:13 -68.859603 0.0456 BFGS: 266 16:07:13 -68.859727 0.0423 BFGS: 267 16:07:13 -68.859843 0.0428 BFGS: 268 16:07:13 -68.859958 0.0391 BFGS: 269 16:07:13 -68.860065 0.0400 BFGS: 270 16:07:13 -68.860171 0.0359 BFGS: 271 16:07:13 -68.860267 0.0372 BFGS: 272 16:07:13 -68.860364 0.0328 BFGS: 273 16:07:13 -68.860451 0.0345 BFGS: 274 16:07:13 -68.860538 0.0301 BFGS: 275 16:07:14 -68.860615 0.0316 BFGS: 276 16:07:14 -68.860691 0.0278 BFGS: 277 16:07:14 -68.860758 0.0286 BFGS: 278 16:07:14 -68.860824 0.0255 BFGS: 279 16:07:14 -68.860882 0.0255 BFGS: 280 16:07:14 -68.860938 0.0230 BFGS: 281 16:07:14 -68.860987 0.0222 BFGS: 282 16:07:14 -68.861033 0.0204 BFGS: 283 16:07:14 -68.861073 0.0236 BFGS: 284 16:07:14 -68.861111 0.0226 BFGS: 285 16:07:14 -68.861145 0.0258 BFGS: 286 16:07:14 -68.861176 0.0248 BFGS: 287 16:07:14 -68.861206 0.0272 BFGS: 288 16:07:14 -68.861233 0.0268 BFGS: 289 16:07:14 -68.861260 0.0278 BFGS: 290 16:07:14 -68.861286 0.0286 BFGS: 291 16:07:14 -68.861313 0.0274 BFGS: 292 16:07:14 -68.861338 0.0295 BFGS: 293 16:07:14 -68.861365 0.0280 BFGS: 294 16:07:14 -68.861392 0.0294 BFGS: 295 16:07:14 -68.861421 0.0281 BFGS: 296 16:07:14 -68.861449 0.0288 BFGS: 297 16:07:14 -68.861479 0.0274 BFGS: 298 16:07:14 -68.861508 0.0275 BFGS: 299 16:07:14 -68.861539 0.0259 BFGS: 300 16:07:14 -68.861568 0.0257 BFGS: 301 16:07:14 -68.861598 0.0237 BFGS: 302 16:07:14 -68.861626 0.0235 BFGS: 303 16:07:14 -68.861654 0.0210 BFGS: 304 16:07:14 -68.861680 0.0210 BFGS: 305 16:07:14 -68.861705 0.0181 BFGS: 306 16:07:14 -68.861728 0.0185 BFGS: 307 16:07:14 -68.861750 0.0156 BFGS: 308 16:07:14 -68.861769 0.0159 BFGS: 309 16:07:15 -68.861790 0.0128 BFGS: 310 16:07:15 -68.861806 0.0128 BFGS: 311 16:07:15 -68.861823 0.0111 BFGS: 312 16:07:15 -68.861837 0.0098 BFGS: 313 16:07:15 -68.861850 0.0082 BFGS: 314 16:07:15 -68.861861 0.0080 BFGS: 315 16:07:15 -68.861871 0.0079 BFGS: 316 16:07:15 -68.861879 0.0081 BFGS: 317 16:07:15 -68.861887 0.0075 BFGS: 318 16:07:15 -68.861893 0.0084 BFGS: 319 16:07:15 -68.861899 0.0060 BFGS: 320 16:07:15 -68.861902 0.0092 BFGS: 321 16:07:15 -68.861907 0.0085 BFGS: 322 16:07:15 -68.861910 0.0085 BFGS: 323 16:07:15 -68.861914 0.0073 BFGS: 324 16:07:15 -68.861917 0.0075 BFGS: 325 16:07:15 -68.861920 0.0053 BFGS: 326 16:07:15 -68.861923 0.0068 BFGS: 327 16:07:15 -68.861926 0.0035 BFGS: 328 16:07:15 -68.861927 0.0055 BFGS: 329 16:07:15 -68.861929 0.0058 BFGS: 330 16:07:15 -68.861931 0.0017 BFGS: 331 16:07:15 -68.861932 0.0024 BFGS: 332 16:07:15 -68.861932 0.0021 BFGS: 333 16:07:15 -68.861932 0.0005 BFGS: 334 16:07:15 -68.861932 0.0010 BFGS: 335 16:07:15 -68.861932 0.0026 BFGS: 336 16:07:15 -68.861933 0.0040 BFGS: 337 16:07:15 -68.861933 0.0020 BFGS: 338 16:07:15 -68.861933 0.0023 BFGS: 339 16:07:15 -68.861933 0.0005 BFGS: 340 16:07:15 -68.861934 0.0006 BFGS: 341 16:07:15 -68.861934 0.0010 BFGS: 342 16:07:15 -68.861934 0.0010 BFGS: 343 16:07:15 -68.861934 0.0002 BFGS: 344 16:07:15 -68.861934 0.0009 BFGS: 345 16:07:16 -68.861934 0.0012 BFGS: 346 16:07:16 -68.861934 0.0009 BFGS: 347 16:07:16 -68.861934 0.0020 BFGS: 348 16:07:16 -68.861934 0.0012 BFGS: 349 16:07:16 -68.861935 0.0013 BFGS: 350 16:07:16 -68.861935 0.0002 BFGS: 351 16:07:16 -68.861935 0.0015 BFGS: 352 16:07:16 -68.861935 0.0002 BFGS: 353 16:07:16 -68.861935 0.0001 BFGS: 354 16:07:16 -68.861935 0.0007 BFGS: 355 16:07:16 -68.861935 0.0019 BFGS: 356 16:07:16 -68.861935 0.0002 BFGS: 357 16:07:16 -68.861935 0.0003 BFGS: 358 16:07:16 -68.861935 0.0008 BFGS: 359 16:07:16 -68.861935 0.0003 BFGS: 360 16:07:16 -68.861935 0.0001 BFGS: 361 16:07:16 -68.861935 0.0006 BFGS: 362 16:07:16 -68.861935 0.0000 BFGS: 363 16:07:16 -68.861935 0.0001 BFGS: 364 16:07:16 -68.861935 0.0005 BFGS: 365 16:07:16 -68.861935 0.0000 BFGS: 366 16:07:16 -68.861935 0.0000 BFGS: 367 16:07:16 -68.861935 0.0003 BFGS: 368 16:07:16 -68.861935 0.0000 BFGS: 369 16:07:16 -68.861935 0.0000 BFGS: 370 16:07:16 -68.861935 0.0002 BFGS: 371 16:07:16 -68.861935 0.0000 BFGS: 372 16:07:16 -68.861935 0.0000 BFGS: 373 16:07:16 -68.861935 0.0001 BFGS: 374 16:07:16 -68.861935 0.0000 BFGS: 375 16:07:16 -68.861935 0.0000 BFGS: 376 16:07:16 -68.861935 0.0001 BFGS: 377 16:07:16 -68.861935 0.0000 BFGS: 378 16:07:16 -68.861935 0.0000 BFGS: 379 16:07:16 -68.861935 0.0000 BFGS: 380 16:07:16 -68.861935 0.0000 BFGS: 381 16:07:16 -68.861935 0.0000 BFGS: 382 16:07:16 -68.861935 0.0000 BFGS: 383 16:07:16 -68.861935 0.0000 BFGS: 384 16:07:16 -68.861935 0.0000 BFGS: 385 16:07:16 -68.861935 0.0000 BFGS: 386 16:07:16 -68.861935 0.0000 BFGS: 387 16:07:16 -68.861935 0.0000 BFGS: 388 16:07:16 -68.861935 0.0000 BFGS: 389 16:07:16 -68.861935 0.0000 BFGS: 390 16:07:16 -68.861935 0.0001 BFGS: 391 16:07:16 -68.861935 0.0001 BFGS: 392 16:07:16 -68.861935 0.0000 BFGS: 393 16:07:16 -68.861935 0.0001 BFGS: 394 16:07:16 -68.861935 0.0001 BFGS: 395 16:07:16 -68.861935 0.0000 BFGS: 396 16:07:16 -68.861935 0.0001 BFGS: 397 16:07:16 -68.861935 0.0000 BFGS: 398 16:07:16 -68.861935 0.0000 BFGS: 399 16:07:16 -68.861935 0.0000 BFGS: 400 16:07:16 -68.861935 0.0000 BFGS: 401 16:07:16 -68.861935 0.0000 BFGS: 402 16:07:16 -68.861935 0.0000 BFGS: 403 16:07:16 -68.861935 0.0000 BFGS: 404 16:07:17 -68.861935 0.0000 BFGS: 405 16:07:17 -68.861935 0.0000 BFGS: 406 16:07:17 -68.861935 0.0000 BFGS: 407 16:07:17 -68.861935 0.0000 BFGS: 408 16:07:17 -68.861935 0.0000 BFGS: 409 16:07:17 -68.861935 0.0000 BFGS: 410 16:07:17 -68.861935 0.0000 BFGS: 411 16:07:17 -68.861935 0.0000 BFGS: 412 16:07:17 -68.861935 0.0000 BFGS: 413 16:07:17 -68.861935 0.0000 BFGS: 414 16:07:17 -68.861935 0.0000 BFGS: 415 16:07:17 -68.861935 0.0000 BFGS: 416 16:07:17 -68.861935 0.0000 BFGS: 417 16:07:17 -68.861935 0.0000 BFGS: 418 16:07:17 -68.861935 0.0000 BFGS: 419 16:07:17 -68.861935 0.0000 BFGS: 420 16:07:17 -68.861935 0.0000 BFGS: 421 16:07:17 -68.861935 0.0000 BFGS: 422 16:07:17 -68.861935 0.0000 BFGS: 423 16:07:17 -68.861935 0.0000 BFGS: 424 16:07:17 -68.861935 0.0000 BFGS: 425 16:07:17 -68.861935 0.0000 BFGS: 426 16:07:17 -68.861935 0.0000 BFGS: 427 16:07:17 -68.861935 0.0000 BFGS: 428 16:07:17 -68.861935 0.0000 BFGS: 429 16:07:17 -68.861935 0.0000 BFGS: 430 16:07:17 -68.861935 0.0000 BFGS: 431 16:07:17 -68.861935 0.0000 BFGS: 432 16:07:17 -68.861935 0.0000 BFGS: 433 16:07:17 -68.861935 0.0000 BFGS: 434 16:07:17 -68.861935 0.0000 BFGS: 435 16:07:17 -68.861935 0.0000 BFGS: 436 16:07:17 -68.861935 0.0000 BFGS: 437 16:07:17 -68.861935 0.0000 BFGS: 438 16:07:17 -68.861935 0.0000 BFGS: 439 16:07:17 -68.861935 0.0000 BFGS: 440 16:07:17 -68.861935 0.0000 BFGS: 441 16:07:17 -68.861935 0.0000 BFGS: 442 16:07:17 -68.861935 0.0000 BFGS: 443 16:07:17 -68.861935 0.0000 BFGS: 444 16:07:17 -68.861935 0.0000 BFGS: 445 16:07:17 -68.861935 0.0000 BFGS: 446 16:07:17 -68.861935 0.0000 BFGS: 447 16:07:17 -68.861935 0.0000 BFGS: 448 16:07:17 -68.861935 0.0000 BFGS: 449 16:07:17 -68.861935 0.0000 BFGS: 450 16:07:17 -68.861935 0.0000 BFGS: 451 16:07:17 -68.861935 0.0000 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.