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 16:16:04 -36.213408 14.945548 BFGS: 1 16:16:05 -40.299276 13.698689 BFGS: 2 16:16:05 -44.402791 11.454611 BFGS: 3 16:16:05 -47.389088 9.447637 BFGS: 4 16:16:06 -49.746729 7.916145 BFGS: 5 16:16:06 -52.089438 6.131938 BFGS: 6 16:16:06 -54.413270 5.637794 BFGS: 7 16:16:06 -56.548966 6.598451 BFGS: 8 16:16:06 -58.105871 5.017634 BFGS: 9 16:16:06 -58.480699 1.741785 BFGS: 10 16:16:07 -58.543835 1.713837 BFGS: 11 16:16:07 -58.768504 1.601162 BFGS: 12 16:16:07 -58.888800 1.067620 BFGS: 13 16:16:08 -59.046464 1.103023 BFGS: 14 16:16:08 -59.204459 1.052012 BFGS: 15 16:16:08 -59.365984 1.021284 BFGS: 16 16:16:08 -59.526370 1.005305 BFGS: 17 16:16:08 -59.684168 0.991323 BFGS: 18 16:16:09 -59.838486 0.976604 BFGS: 19 16:16:09 -59.988834 0.961310 BFGS: 20 16:16:09 -60.135040 0.945871 BFGS: 21 16:16:09 -60.275835 0.930562 BFGS: 22 16:16:10 -60.411588 0.915431 BFGS: 23 16:16:10 -60.542720 0.900576 BFGS: 24 16:16:10 -60.669648 0.886010 BFGS: 25 16:16:10 -60.792773 0.871731 BFGS: 26 16:16:11 -60.912471 0.857718 BFGS: 27 16:16:11 -61.029094 0.843953 BFGS: 28 16:16:11 -61.142966 0.830417 BFGS: 29 16:16:11 -61.254385 0.817095 BFGS: 30 16:16:11 -61.363618 0.803973 BFGS: 31 16:16:12 -61.470908 0.791042 BFGS: 32 16:16:12 -61.576468 0.778293 BFGS: 33 16:16:12 -61.680491 0.765718 BFGS: 34 16:16:12 -61.783146 0.753310 BFGS: 35 16:16:12 -61.884423 0.741016 BFGS: 36 16:16:13 -61.963491 1.178097 BFGS: 37 16:16:13 -62.082347 1.443742 BFGS: 38 16:16:13 -62.185862 1.598403 BFGS: 39 16:16:14 -62.295622 1.681175 BFGS: 40 16:16:14 -62.407087 1.738760 BFGS: 41 16:16:14 -62.519334 1.783195 BFGS: 42 16:16:15 -62.632067 1.818931 BFGS: 43 16:16:15 -62.745227 1.863919 BFGS: 44 16:16:15 -62.860771 1.897006 BFGS: 45 16:16:16 -62.977823 1.919159 BFGS: 46 16:16:16 -63.095555 1.933926 BFGS: 47 16:16:17 -63.213499 1.943294 BFGS: 48 16:16:17 -63.331376 1.948447 BFGS: 49 16:16:17 -63.449004 1.950132 BFGS: 50 16:16:17 -63.566252 1.948853 BFGS: 51 16:16:17 -63.683017 1.944970 BFGS: 52 16:16:17 -63.799213 1.938762 BFGS: 53 16:16:17 -63.914762 1.930455 BFGS: 54 16:16:17 -64.029593 1.920245 BFGS: 55 16:16:17 -64.143642 1.908302 BFGS: 56 16:16:17 -64.256848 1.894782 BFGS: 57 16:16:17 -64.369156 1.879828 BFGS: 58 16:16:17 -64.480517 1.863568 BFGS: 59 16:16:17 -64.590884 1.846121 BFGS: 60 16:16:18 -64.700218 1.827598 BFGS: 61 16:16:18 -64.808482 1.808096 BFGS: 62 16:16:18 -64.915644 1.787708 BFGS: 63 16:16:18 -65.021677 1.766516 BFGS: 64 16:16:18 -65.126555 1.744596 BFGS: 65 16:16:19 -65.230257 1.722016 BFGS: 66 16:16:19 -65.332764 1.698841 BFGS: 67 16:16:19 -65.434059 1.675126 BFGS: 68 16:16:19 -65.534129 1.650925 BFGS: 69 16:16:19 -65.632961 1.626286 BFGS: 70 16:16:20 -65.730544 1.601252 BFGS: 71 16:16:20 -65.826870 1.575864 BFGS: 72 16:16:20 -65.921929 1.550158 BFGS: 73 16:16:20 -66.015715 1.524170 BFGS: 74 16:16:21 -66.108222 1.497930 BFGS: 75 16:16:21 -66.199445 1.471466 BFGS: 76 16:16:21 -66.289378 1.444806 BFGS: 77 16:16:21 -66.378018 1.417974 BFGS: 78 16:16:21 -66.465360 1.390992 BFGS: 79 16:16:22 -66.551402 1.363881 BFGS: 80 16:16:22 -66.632923 1.057062 BFGS: 81 16:16:22 -66.688459 1.041034 BFGS: 82 16:16:22 -66.731414 1.258960 BFGS: 83 16:16:22 -66.771577 1.462695 BFGS: 84 16:16:23 -66.811233 1.632684 BFGS: 85 16:16:23 -66.851272 1.773909 BFGS: 86 16:16:23 -66.891929 1.888471 BFGS: 87 16:16:23 -66.927593 1.969832 BFGS: 88 16:16:23 -66.961521 2.028642 BFGS: 89 16:16:23 -66.997367 2.065680 BFGS: 90 16:16:23 -67.036450 2.083479 BFGS: 91 16:16:23 -67.079070 2.084213 BFGS: 92 16:16:24 -67.125134 2.069427 BFGS: 93 16:16:24 -67.174390 2.040159 BFGS: 94 16:16:24 -67.226508 1.997089 BFGS: 95 16:16:24 -67.281103 1.940668 BFGS: 96 16:16:24 -67.337732 1.871196 BFGS: 97 16:16:24 -67.395902 1.788902 BFGS: 98 16:16:25 -67.455061 1.693990 BFGS: 99 16:16:25 -67.514605 1.586689 BFGS: 100 16:16:25 -67.573890 1.467287 BFGS: 101 16:16:26 -67.632241 1.336160 BFGS: 102 16:16:26 -67.688925 1.204397 BFGS: 103 16:16:26 -67.745496 1.202996 BFGS: 104 16:16:26 -67.813489 1.338027 BFGS: 105 16:16:26 -67.869165 0.986778 BFGS: 106 16:16:27 -67.928340 0.673643 BFGS: 107 16:16:27 -67.981886 0.530848 BFGS: 108 16:16:27 -68.030622 0.477893 BFGS: 109 16:16:27 -68.075484 0.427550 BFGS: 110 16:16:27 -68.117102 0.381379 BFGS: 111 16:16:28 -68.155938 0.340194 BFGS: 112 16:16:28 -68.192356 0.304338 BFGS: 113 16:16:28 -68.226654 0.273805 BFGS: 114 16:16:28 -68.259080 0.248309 BFGS: 115 16:16:28 -68.289848 0.227356 BFGS: 116 16:16:28 -68.319138 0.210315 BFGS: 117 16:16:28 -68.347103 0.196499 BFGS: 118 16:16:29 -68.373875 0.188707 BFGS: 119 16:16:29 -68.399564 0.189692 BFGS: 120 16:16:29 -68.424263 0.188414 BFGS: 121 16:16:29 -68.448050 0.185377 BFGS: 122 16:16:29 -68.470991 0.180969 BFGS: 123 16:16:29 -68.493141 0.175486 BFGS: 124 16:16:29 -68.514545 0.169160 BFGS: 125 16:16:29 -68.535239 0.162168 BFGS: 126 16:16:29 -68.555253 0.154650 BFGS: 127 16:16:29 -68.574610 0.146715 BFGS: 128 16:16:29 -68.593327 0.138450 BFGS: 129 16:16:29 -68.611416 0.129927 BFGS: 130 16:16:29 -68.628886 0.121204 BFGS: 131 16:16:29 -68.645739 0.112331 BFGS: 132 16:16:29 -68.661976 0.103443 BFGS: 133 16:16:30 -68.677594 0.098189 BFGS: 134 16:16:30 -68.692585 0.092864 BFGS: 135 16:16:30 -68.706941 0.088067 BFGS: 136 16:16:30 -68.720649 0.086040 BFGS: 137 16:16:30 -68.733695 0.083841 BFGS: 138 16:16:30 -68.746061 0.081436 BFGS: 139 16:16:30 -68.757729 0.078794 BFGS: 140 16:16:30 -68.768676 0.075880 BFGS: 141 16:16:30 -68.778879 0.072662 BFGS: 142 16:16:30 -68.788313 0.069105 BFGS: 143 16:16:30 -68.796950 0.065171 BFGS: 144 16:16:30 -68.804761 0.060824 BFGS: 145 16:16:30 -68.811715 0.056005 BFGS: 146 16:16:30 -68.817778 0.050696 BFGS: 147 16:16:30 -68.822918 0.044692 BFGS: 148 16:16:30 -68.827093 0.038447 BFGS: 149 16:16:30 -68.830284 0.029389 BFGS: 150 16:16:30 -68.832389 0.029395 BFGS: 151 16:16:30 -68.833269 0.089631 BFGS: 152 16:16:30 -68.833308 0.072071 BFGS: 153 16:16:31 -68.833632 0.011166 BFGS: 154 16:16:31 -68.833641 0.009601 BFGS: 155 16:16:31 -68.833686 0.025220 BFGS: 156 16:16:31 -68.833718 0.036405 BFGS: 157 16:16:31 -68.833878 0.037013 BFGS: 158 16:16:31 -68.834307 0.052785 BFGS: 159 16:16:31 -68.834669 0.065982 BFGS: 160 16:16:31 -68.834986 0.073516 BFGS: 161 16:16:31 -68.835267 0.076065 BFGS: 162 16:16:31 -68.835514 0.074221 BFGS: 163 16:16:31 -68.835728 0.068467 BFGS: 164 16:16:31 -68.835907 0.059238 BFGS: 165 16:16:31 -68.836052 0.047001 BFGS: 166 16:16:31 -68.836161 0.038477 BFGS: 167 16:16:31 -68.836234 0.038662 BFGS: 168 16:16:31 -68.836277 0.038878 BFGS: 169 16:16:31 -68.836297 0.038976 BFGS: 170 16:16:31 -68.836357 0.039194 BFGS: 171 16:16:31 -68.836459 0.039341 BFGS: 172 16:16:31 -68.836597 0.039446 BFGS: 173 16:16:32 -68.836805 0.039417 BFGS: 174 16:16:32 -68.837030 0.039408 BFGS: 175 16:16:32 -68.837346 0.039224 BFGS: 176 16:16:32 -68.837659 0.039102 BFGS: 177 16:16:32 -68.838060 0.038819 BFGS: 178 16:16:32 -68.838477 0.038552 BFGS: 179 16:16:32 -68.838969 0.038151 BFGS: 180 16:16:32 -68.839485 0.037737 BFGS: 181 16:16:32 -68.840073 0.039016 BFGS: 182 16:16:32 -68.840684 0.039582 BFGS: 183 16:16:32 -68.837362 0.516896 BFGS: 184 16:16:32 -68.840789 0.036801 BFGS: 185 16:16:32 -68.840873 0.035224 BFGS: 186 16:16:32 -68.840852 0.111268 BFGS: 187 16:16:32 -68.840990 0.031974 BFGS: 188 16:16:32 -68.841041 0.016993 BFGS: 189 16:16:32 -68.841110 0.009757 BFGS: 190 16:16:32 -68.841145 0.008834 BFGS: 191 16:16:32 -68.841163 0.010284 BFGS: 192 16:16:32 -68.841195 0.016241 BFGS: 193 16:16:32 -68.841239 0.023800 BFGS: 194 16:16:32 -68.841339 0.032889 BFGS: 195 16:16:32 -68.841571 0.043480 BFGS: 196 16:16:33 -68.842122 0.075827 BFGS: 197 16:16:33 -68.842715 0.099906 BFGS: 198 16:16:33 -68.843267 0.116144 BFGS: 199 16:16:33 -68.843724 0.118252 BFGS: 200 16:16:33 -68.844287 0.132006 BFGS: 201 16:16:33 -68.844708 0.128120 BFGS: 202 16:16:33 -68.845197 0.132224 BFGS: 203 16:16:33 -68.845637 0.129682 BFGS: 204 16:16:33 -68.846089 0.128825 BFGS: 205 16:16:33 -68.846521 0.125660 BFGS: 206 16:16:33 -68.846953 0.123207 BFGS: 207 16:16:33 -68.847369 0.119468 BFGS: 208 16:16:33 -68.847782 0.116407 BFGS: 209 16:16:33 -68.848180 0.112298 BFGS: 210 16:16:33 -68.848574 0.109113 BFGS: 211 16:16:33 -68.848953 0.104673 BFGS: 212 16:16:33 -68.849331 0.101765 BFGS: 213 16:16:33 -68.849689 0.096794 BFGS: 214 16:16:33 -68.850053 0.094721 BFGS: 215 16:16:33 -68.850390 0.091002 BFGS: 216 16:16:34 -68.850742 0.088736 BFGS: 217 16:16:34 -68.851061 0.090740 BFGS: 218 16:16:34 -68.851394 0.088454 BFGS: 219 16:16:34 -68.851702 0.089598 BFGS: 220 16:16:34 -68.852015 0.087924 BFGS: 221 16:16:34 -68.852312 0.088171 BFGS: 222 16:16:34 -68.852608 0.086810 BFGS: 223 16:16:34 -68.852893 0.086572 BFGS: 224 16:16:34 -68.853174 0.085297 BFGS: 225 16:16:34 -68.853446 0.084794 BFGS: 226 16:16:34 -68.853713 0.083495 BFGS: 227 16:16:34 -68.853972 0.082839 BFGS: 228 16:16:34 -68.854226 0.081463 BFGS: 229 16:16:34 -68.854473 0.080729 BFGS: 230 16:16:34 -68.854716 0.079232 BFGS: 231 16:16:34 -68.854950 0.078497 BFGS: 232 16:16:34 -68.855181 0.076821 BFGS: 233 16:16:34 -68.855404 0.076190 BFGS: 234 16:16:34 -68.855624 0.074224 BFGS: 235 16:16:35 -68.855836 0.073876 BFGS: 236 16:16:35 -68.856046 0.071412 BFGS: 237 16:16:35 -68.856246 0.071645 BFGS: 238 16:16:35 -68.856448 0.068385 BFGS: 239 16:16:35 -68.856636 0.069474 BFGS: 240 16:16:35 -68.856829 0.065469 BFGS: 241 16:16:35 -68.857007 0.066977 BFGS: 242 16:16:35 -68.857190 0.063139 BFGS: 243 16:16:35 -68.857360 0.064129 BFGS: 244 16:16:35 -68.857532 0.061013 BFGS: 245 16:16:35 -68.857694 0.061343 BFGS: 246 16:16:35 -68.857856 0.058740 BFGS: 247 16:16:35 -68.858011 0.058700 BFGS: 248 16:16:35 -68.858164 0.056301 BFGS: 249 16:16:35 -68.858310 0.056170 BFGS: 250 16:16:35 -68.858455 0.053721 BFGS: 251 16:16:35 -68.858593 0.053767 BFGS: 252 16:16:35 -68.858731 0.050997 BFGS: 253 16:16:35 -68.858860 0.051560 BFGS: 254 16:16:35 -68.858991 0.048146 BFGS: 255 16:16:35 -68.859112 0.049570 BFGS: 256 16:16:35 -68.859235 0.045532 BFGS: 257 16:16:36 -68.859348 0.047435 BFGS: 258 16:16:36 -68.859464 0.043767 BFGS: 259 16:16:36 -68.859571 0.045015 BFGS: 260 16:16:36 -68.859679 0.042306 BFGS: 261 16:16:36 -68.859780 0.042695 BFGS: 262 16:16:36 -68.859880 0.040638 BFGS: 263 16:16:36 -68.859975 0.040485 BFGS: 264 16:16:36 -68.860068 0.038765 BFGS: 265 16:16:36 -68.860156 0.038278 BFGS: 266 16:16:36 -68.860243 0.036775 BFGS: 267 16:16:36 -68.860326 0.035994 BFGS: 268 16:16:36 -68.860406 0.034778 BFGS: 269 16:16:36 -68.860482 0.033524 BFGS: 270 16:16:36 -68.860556 0.032937 BFGS: 271 16:16:36 -68.860628 0.030739 BFGS: 272 16:16:36 -68.860695 0.031254 BFGS: 273 16:16:36 -68.860761 0.027808 BFGS: 274 16:16:36 -68.860822 0.029474 BFGS: 275 16:16:36 -68.860884 0.024957 BFGS: 276 16:16:37 -68.860939 0.027818 BFGS: 277 16:16:37 -68.860995 0.023287 BFGS: 278 16:16:37 -68.861045 0.025511 BFGS: 279 16:16:37 -68.861096 0.022963 BFGS: 280 16:16:37 -68.861142 0.023342 BFGS: 281 16:16:37 -68.861187 0.021903 BFGS: 282 16:16:37 -68.861229 0.021446 BFGS: 283 16:16:37 -68.861270 0.020292 BFGS: 284 16:16:37 -68.861308 0.019517 BFGS: 285 16:16:37 -68.861344 0.018376 BFGS: 286 16:16:37 -68.861378 0.017493 BFGS: 287 16:16:37 -68.861410 0.016258 BFGS: 288 16:16:37 -68.861440 0.015427 BFGS: 289 16:16:37 -68.861469 0.013962 BFGS: 290 16:16:37 -68.861496 0.014887 BFGS: 291 16:16:37 -68.861522 0.014229 BFGS: 292 16:16:37 -68.861545 0.016257 BFGS: 293 16:16:37 -68.861568 0.015284 BFGS: 294 16:16:37 -68.861588 0.017300 BFGS: 295 16:16:37 -68.861608 0.017045 BFGS: 296 16:16:37 -68.861626 0.017899 BFGS: 297 16:16:37 -68.861644 0.018540 BFGS: 298 16:16:37 -68.861660 0.018309 BFGS: 299 16:16:37 -68.861676 0.019449 BFGS: 300 16:16:37 -68.861691 0.018521 BFGS: 301 16:16:37 -68.861705 0.019793 BFGS: 302 16:16:37 -68.861719 0.018528 BFGS: 303 16:16:37 -68.861732 0.019860 BFGS: 304 16:16:38 -68.861745 0.018179 BFGS: 305 16:16:38 -68.861757 0.019215 BFGS: 306 16:16:38 -68.861771 0.017590 BFGS: 307 16:16:38 -68.861783 0.018017 BFGS: 308 16:16:38 -68.861796 0.016397 BFGS: 309 16:16:38 -68.861808 0.016403 BFGS: 310 16:16:38 -68.861820 0.014600 BFGS: 311 16:16:38 -68.861831 0.014516 BFGS: 312 16:16:38 -68.861842 0.012382 BFGS: 313 16:16:38 -68.861851 0.012583 BFGS: 314 16:16:38 -68.861861 0.010093 BFGS: 315 16:16:38 -68.861869 0.010666 BFGS: 316 16:16:38 -68.861877 0.008336 BFGS: 317 16:16:38 -68.861884 0.008714 BFGS: 318 16:16:38 -68.861890 0.006864 BFGS: 319 16:16:38 -68.861895 0.006988 BFGS: 320 16:16:38 -68.861901 0.005367 BFGS: 321 16:16:38 -68.861905 0.005572 BFGS: 322 16:16:38 -68.861909 0.003941 BFGS: 323 16:16:38 -68.861913 0.004507 BFGS: 324 16:16:38 -68.861916 0.002894 BFGS: 325 16:16:38 -68.861919 0.003654 BFGS: 326 16:16:38 -68.861922 0.002360 BFGS: 327 16:16:39 -68.861924 0.002927 BFGS: 328 16:16:39 -68.861926 0.001804 BFGS: 329 16:16:39 -68.861928 0.002455 BFGS: 330 16:16:39 -68.861929 0.001242 BFGS: 331 16:16:39 -68.861931 0.002318 BFGS: 332 16:16:39 -68.861932 0.001195 BFGS: 333 16:16:39 -68.861933 0.002162 BFGS: 334 16:16:39 -68.861933 0.000993 BFGS: 335 16:16:39 -68.861934 0.002258 BFGS: 336 16:16:39 -68.861934 0.001005 BFGS: 337 16:16:39 -68.861935 0.002228 BFGS: 338 16:16:39 -68.861935 0.000345 BFGS: 339 16:16:39 -68.861935 0.002437 BFGS: 340 16:16:39 -68.861935 0.000422 BFGS: 341 16:16:39 -68.861935 0.000225 BFGS: 342 16:16:39 -68.861935 0.001045 BFGS: 343 16:16:39 -68.861935 0.000076 BFGS: 344 16:16:40 -68.861935 0.000111 BFGS: 345 16:16:40 -68.861935 0.000348 BFGS: 346 16:16:40 -68.861935 0.000130 BFGS: 347 16:16:40 -68.861935 0.000152 BFGS: 348 16:16:40 -68.861935 0.000346 BFGS: 349 16:16:40 -68.861935 0.000017 BFGS: 350 16:16:40 -68.861935 0.000063 BFGS: 351 16:16:40 -68.861935 0.000232 BFGS: 352 16:16:40 -68.861935 0.000142 BFGS: 353 16:16:40 -68.861935 0.000068 BFGS: 354 16:16:40 -68.861935 0.000125 BFGS: 355 16:16:40 -68.861935 0.000012 BFGS: 356 16:16:40 -68.861935 0.000017 BFGS: 357 16:16:40 -68.861935 0.000027 BFGS: 358 16:16:40 -68.861935 0.000010 BFGS: 359 16:16:40 -68.861935 0.000017 BFGS: 360 16:16:40 -68.861935 0.000012 BFGS: 361 16:16:40 -68.861935 0.000019 BFGS: 362 16:16:41 -68.861935 0.000008 BFGS: 363 16:16:41 -68.861935 0.000017 BFGS: 364 16:16:41 -68.861935 0.000006 BFGS: 365 16:16:41 -68.861935 0.000005 BFGS: 366 16:16:41 -68.861935 0.000008 BFGS: 367 16:16:41 -68.861935 0.000002 BFGS: 368 16:16:41 -68.861935 0.000004 BFGS: 369 16:16:41 -68.861935 0.000000 BFGS: 370 16:16:41 -68.861935 0.000005 BFGS: 371 16:16:41 -68.861935 0.000002 BFGS: 372 16:16:41 -68.861935 0.000001 BFGS: 373 16:16:41 -68.861935 0.000001 BFGS: 374 16:16:41 -68.861935 0.000000 BFGS: 375 16:16:41 -68.861935 0.000000 BFGS: 376 16:16:41 -68.861935 0.000000 BFGS: 377 16:16:41 -68.861935 0.000000 BFGS: 378 16:16:41 -68.861935 0.000000 BFGS: 379 16:16:41 -68.861935 0.000000 BFGS: 380 16:16:41 -68.861935 0.000000 BFGS: 381 16:16:41 -68.861935 0.000000 BFGS: 382 16:16:41 -68.861935 0.000000 BFGS: 383 16:16:42 -68.861935 0.000001 BFGS: 384 16:16:42 -68.861935 0.000001 BFGS: 385 16:16:42 -68.861935 0.000002 BFGS: 386 16:16:42 -68.861935 0.000004 BFGS: 387 16:16:42 -68.861935 0.000005 BFGS: 388 16:16:42 -68.861935 0.000011 BFGS: 389 16:16:42 -68.861935 0.000024 BFGS: 390 16:16:42 -68.861935 0.000009 BFGS: 391 16:16:42 -68.861935 0.000003 BFGS: 392 16:16:42 -68.861935 0.000003 BFGS: 393 16:16:42 -68.861935 0.000001 BFGS: 394 16:16:42 -68.861935 0.000001 BFGS: 395 16:16:42 -68.861935 0.000001 BFGS: 396 16:16:42 -68.861935 0.000001 BFGS: 397 16:16:42 -68.861935 0.000001 BFGS: 398 16:16:42 -68.861935 0.000003 BFGS: 399 16:16:42 -68.861935 0.000001 BFGS: 400 16:16:42 -68.861935 0.000000 BFGS: 401 16:16:42 -68.861935 0.000001 BFGS: 402 16:16:42 -68.861935 0.000000 BFGS: 403 16:16:43 -68.861935 0.000000 BFGS: 404 16:16:43 -68.861935 0.000001 BFGS: 405 16:16:43 -68.861935 0.000000 BFGS: 406 16:16:43 -68.861935 0.000000 BFGS: 407 16:16:43 -68.861935 0.000002 BFGS: 408 16:16:43 -68.861935 0.000000 BFGS: 409 16:16:43 -68.861935 0.000000 BFGS: 410 16:16:43 -68.861935 0.000001 BFGS: 411 16:16:43 -68.861935 0.000000 BFGS: 412 16:16:43 -68.861935 0.000000 BFGS: 413 16:16:43 -68.861935 0.000001 BFGS: 414 16:16:43 -68.861935 0.000000 BFGS: 415 16:16:43 -68.861935 0.000000 BFGS: 416 16:16:43 -68.861935 0.000001 BFGS: 417 16:16:43 -68.861935 0.000000 BFGS: 418 16:16:43 -68.861935 0.000000 BFGS: 419 16:16:43 -68.861935 0.000000 BFGS: 420 16:16:43 -68.861935 0.000000 BFGS: 421 16:16:43 -68.861935 0.000000 BFGS: 422 16:16:43 -68.861935 0.000000 BFGS: 423 16:16:43 -68.861935 0.000000 BFGS: 424 16:16:44 -68.861935 0.000000 BFGS: 425 16:16:44 -68.861935 0.000000 BFGS: 426 16:16:44 -68.861935 0.000000 BFGS: 427 16:16:44 -68.861935 0.000000 BFGS: 428 16:16:44 -68.861935 0.000000 BFGS: 429 16:16:44 -68.861935 0.000000 Minimization converged after 429 steps. Maximum force component: 1.642293827476456e-10 eV/Angstrom Maximum stress component: 2.960981421925108e-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 = [[2.71679437e-33 0.00000000e+00 3.33321689e-01] [6.66666667e-01 3.33333333e-01 6.66655022e-01] [3.33333333e-01 6.66666667e-01 9.99988356e-01] [1.00000000e+00 1.00000000e+00 6.66678311e-01] [6.66666667e-01 3.33333333e-01 1.16444015e-05] [3.33333333e-01 6.66666667e-01 3.33344978e-01] [7.77609974e-01 8.88804909e-01 3.33321689e-01] [1.11195091e-01 8.88805065e-01 3.33321689e-01] [1.11194935e-01 2.22390026e-01 3.33321689e-01] [4.44276641e-01 2.22138243e-01 6.66655022e-01] [7.77861757e-01 2.22138398e-01 6.66655022e-01] [7.77861602e-01 5.55723359e-01 6.66655022e-01] [1.10943307e-01 5.55471576e-01 9.99988356e-01] [4.44528424e-01 5.55471731e-01 9.99988356e-01] [4.44528269e-01 8.89056693e-01 9.99988356e-01] [2.22390026e-01 1.11195091e-01 6.66678311e-01] [8.88804909e-01 1.11194935e-01 6.66678311e-01] [8.88805065e-01 7.77609974e-01 6.66678311e-01] [8.89056693e-01 4.44528424e-01 1.16444015e-05] [5.55471576e-01 4.44528269e-01 1.16444015e-05] [5.55471731e-01 1.10943307e-01 1.16444015e-05] [5.55723359e-01 7.77861757e-01 3.33344978e-01] [2.22138243e-01 7.77861602e-01 3.33344978e-01] [2.22138398e-01 4.44276641e-01 3.33344978e-01]] cellpar = Cell([[11.45484429635738, -1.3753565815805683e-10, 4.2032049346777234e-16], [-5.727422148059581, 9.92018615710954, -7.487018225316396e-16], [1.8870286352399723e-16, 5.634129370893764e-15, 7.509164234003003]]) forces = [[ 1.64444062e-26 -2.86328052e-26 -2.24334685e-13] [ 1.64233215e-26 -2.86380223e-26 -2.24334685e-13] [ 1.64444062e-26 -2.86606297e-26 -2.24334685e-13] [ 3.28896602e-26 1.68318416e-28 2.24334685e-13] [ 3.28896602e-26 1.68318416e-28 2.24334685e-13] [ 3.29057247e-26 1.68318416e-28 2.24334685e-13] [-1.42233949e-10 -8.21023387e-11 6.99252995e-13] [ 1.42219686e-10 -8.21270441e-11 6.99252995e-13] [ 1.42636456e-14 1.64229383e-10 6.99252995e-13] [-1.42233949e-10 -8.21023387e-11 6.99252995e-13] [ 1.42219686e-10 -8.21270441e-11 6.99252995e-13] [ 1.42636456e-14 1.64229383e-10 6.99252995e-13] [-1.42233949e-10 -8.21023387e-11 6.99252995e-13] [ 1.42219686e-10 -8.21270441e-11 6.99252995e-13] [ 1.42636456e-14 1.64229383e-10 6.99252995e-13] [ 1.42233949e-10 8.21023387e-11 -6.99252995e-13] [-1.42219686e-10 8.21270441e-11 -6.99252995e-13] [-1.42636456e-14 -1.64229383e-10 -6.99252995e-13] [ 1.42233949e-10 8.21023387e-11 -6.99252995e-13] [-1.42219686e-10 8.21270441e-11 -6.99252995e-13] [-1.42636456e-14 -1.64229383e-10 -6.99252995e-13] [ 1.42233949e-10 8.21023387e-11 -6.99252995e-13] [-1.42219686e-10 8.21270441e-11 -6.99252995e-13] [-1.42636456e-14 -1.64229383e-10 -6.99252995e-13]] stress = [ 2.96098142e-11 2.96098142e-11 1.15471945e-18 -2.22162377e-26 -7.44084861e-28 5.62368589e-27] energy per atom = -2.8692472988188573 =============================================== 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.