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 15:15:05 -36.213409 14.945548 BFGS: 1 15:15:05 -40.299276 13.698689 BFGS: 2 15:15:05 -44.402791 11.454612 BFGS: 3 15:15:06 -47.389088 9.447637 BFGS: 4 15:15:06 -49.746730 7.916145 BFGS: 5 15:15:06 -52.089438 6.131938 BFGS: 6 15:15:06 -54.413271 5.637794 BFGS: 7 15:15:06 -56.548967 6.598451 BFGS: 8 15:15:06 -58.105873 5.017636 BFGS: 9 15:15:06 -58.480702 1.741783 BFGS: 10 15:15:06 -58.543838 1.713836 BFGS: 11 15:15:06 -58.768507 1.601161 BFGS: 12 15:15:06 -58.888804 1.067623 BFGS: 13 15:15:06 -59.046466 1.103023 BFGS: 14 15:15:06 -59.204462 1.052015 BFGS: 15 15:15:06 -59.365987 1.021288 BFGS: 16 15:15:06 -59.526372 1.005310 BFGS: 17 15:15:06 -59.684170 0.991327 BFGS: 18 15:15:06 -59.838488 0.976609 BFGS: 19 15:15:06 -59.988836 0.961315 BFGS: 20 15:15:06 -60.135042 0.945875 BFGS: 21 15:15:06 -60.275838 0.930566 BFGS: 22 15:15:06 -60.411590 0.915434 BFGS: 23 15:15:06 -60.542722 0.900579 BFGS: 24 15:15:06 -60.669651 0.886013 BFGS: 25 15:15:06 -60.792775 0.871733 BFGS: 26 15:15:06 -60.912473 0.857720 BFGS: 27 15:15:06 -61.029096 0.843955 BFGS: 28 15:15:06 -61.142969 0.830419 BFGS: 29 15:15:06 -61.254388 0.817097 BFGS: 30 15:15:06 -61.363621 0.803975 BFGS: 31 15:15:06 -61.470911 0.791044 BFGS: 32 15:15:06 -61.576471 0.778295 BFGS: 33 15:15:06 -61.680494 0.765720 BFGS: 34 15:15:06 -61.783149 0.753312 BFGS: 35 15:15:06 -61.884426 0.741018 BFGS: 36 15:15:06 -61.963492 1.178079 BFGS: 37 15:15:06 -62.082351 1.443739 BFGS: 38 15:15:06 -62.185866 1.598403 BFGS: 39 15:15:06 -62.295626 1.681177 BFGS: 40 15:15:06 -62.407091 1.738763 BFGS: 41 15:15:06 -62.519338 1.783199 BFGS: 42 15:15:06 -62.632071 1.818935 BFGS: 43 15:15:06 -62.745232 1.863918 BFGS: 44 15:15:06 -62.860775 1.897007 BFGS: 45 15:15:06 -62.977827 1.919161 BFGS: 46 15:15:06 -63.095558 1.933928 BFGS: 47 15:15:06 -63.213503 1.943297 BFGS: 48 15:15:06 -63.331380 1.948450 BFGS: 49 15:15:06 -63.449008 1.950136 BFGS: 50 15:15:06 -63.566256 1.948856 BFGS: 51 15:15:06 -63.683021 1.944974 BFGS: 52 15:15:06 -63.799217 1.938766 BFGS: 53 15:15:06 -63.914766 1.930459 BFGS: 54 15:15:06 -64.029598 1.920248 BFGS: 55 15:15:06 -64.143646 1.908306 BFGS: 56 15:15:06 -64.256852 1.894787 BFGS: 57 15:15:06 -64.369161 1.879832 BFGS: 58 15:15:06 -64.480521 1.863572 BFGS: 59 15:15:06 -64.590889 1.846126 BFGS: 60 15:15:06 -64.700222 1.827603 BFGS: 61 15:15:06 -64.808487 1.808102 BFGS: 62 15:15:06 -64.915649 1.787714 BFGS: 63 15:15:06 -65.021682 1.766522 BFGS: 64 15:15:06 -65.126560 1.744602 BFGS: 65 15:15:06 -65.230262 1.722023 BFGS: 66 15:15:06 -65.332769 1.698847 BFGS: 67 15:15:06 -65.434064 1.675133 BFGS: 68 15:15:06 -65.534134 1.650933 BFGS: 69 15:15:06 -65.632967 1.626293 BFGS: 70 15:15:06 -65.730550 1.601260 BFGS: 71 15:15:06 -65.826875 1.575872 BFGS: 72 15:15:06 -65.921935 1.550167 BFGS: 73 15:15:06 -66.015721 1.524178 BFGS: 74 15:15:06 -66.108228 1.497938 BFGS: 75 15:15:06 -66.199451 1.471475 BFGS: 76 15:15:06 -66.289384 1.444815 BFGS: 77 15:15:06 -66.378024 1.417983 BFGS: 78 15:15:06 -66.465366 1.391001 BFGS: 79 15:15:06 -66.551408 1.363890 BFGS: 80 15:15:06 -66.632929 1.057057 BFGS: 81 15:15:06 -66.688464 1.041029 BFGS: 82 15:15:06 -66.731419 1.258968 BFGS: 83 15:15:06 -66.771582 1.462701 BFGS: 84 15:15:06 -66.811237 1.632688 BFGS: 85 15:15:06 -66.851276 1.773912 BFGS: 86 15:15:06 -66.891932 1.888470 BFGS: 87 15:15:07 -66.927594 1.969830 BFGS: 88 15:15:07 -66.961522 2.028640 BFGS: 89 15:15:07 -66.997368 2.065680 BFGS: 90 15:15:07 -67.036451 2.083481 BFGS: 91 15:15:07 -67.079072 2.084218 BFGS: 92 15:15:07 -67.125135 2.069435 BFGS: 93 15:15:07 -67.174391 2.040169 BFGS: 94 15:15:07 -67.226509 1.997102 BFGS: 95 15:15:07 -67.281103 1.940683 BFGS: 96 15:15:07 -67.337732 1.871214 BFGS: 97 15:15:07 -67.395901 1.788922 BFGS: 98 15:15:07 -67.455059 1.694012 BFGS: 99 15:15:07 -67.514604 1.586713 BFGS: 100 15:15:07 -67.573888 1.467312 BFGS: 101 15:15:07 -67.632239 1.336187 BFGS: 102 15:15:07 -67.688923 1.204439 BFGS: 103 15:15:07 -67.745513 1.203162 BFGS: 104 15:15:07 -67.813496 1.338046 BFGS: 105 15:15:07 -67.869163 0.986860 BFGS: 106 15:15:07 -67.928331 0.673731 BFGS: 107 15:15:07 -67.981877 0.530949 BFGS: 108 15:15:07 -68.030614 0.477963 BFGS: 109 15:15:07 -68.075476 0.427596 BFGS: 110 15:15:07 -68.117094 0.381407 BFGS: 111 15:15:07 -68.155930 0.340209 BFGS: 112 15:15:07 -68.192348 0.304343 BFGS: 113 15:15:07 -68.226645 0.273802 BFGS: 114 15:15:07 -68.259072 0.248302 BFGS: 115 15:15:07 -68.289840 0.227347 BFGS: 116 15:15:07 -68.319130 0.210307 BFGS: 117 15:15:07 -68.347095 0.196493 BFGS: 118 15:15:07 -68.373867 0.188868 BFGS: 119 15:15:07 -68.399556 0.189861 BFGS: 120 15:15:07 -68.424255 0.188590 BFGS: 121 15:15:07 -68.448042 0.185558 BFGS: 122 15:15:07 -68.470984 0.181154 BFGS: 123 15:15:07 -68.493134 0.175675 BFGS: 124 15:15:07 -68.514538 0.169351 BFGS: 125 15:15:07 -68.535232 0.162361 BFGS: 126 15:15:07 -68.555247 0.154843 BFGS: 127 15:15:07 -68.574604 0.146908 BFGS: 128 15:15:07 -68.593321 0.138643 BFGS: 129 15:15:07 -68.611410 0.130119 BFGS: 130 15:15:07 -68.628880 0.121394 BFGS: 131 15:15:07 -68.645734 0.112519 BFGS: 132 15:15:07 -68.661971 0.103536 BFGS: 133 15:15:07 -68.677589 0.098225 BFGS: 134 15:15:07 -68.692581 0.092899 BFGS: 135 15:15:07 -68.706937 0.088069 BFGS: 136 15:15:07 -68.720646 0.086041 BFGS: 137 15:15:08 -68.733692 0.083841 BFGS: 138 15:15:08 -68.746058 0.081436 BFGS: 139 15:15:08 -68.757726 0.078793 BFGS: 140 15:15:08 -68.768674 0.075879 BFGS: 141 15:15:08 -68.778877 0.072660 BFGS: 142 15:15:08 -68.788312 0.069103 BFGS: 143 15:15:08 -68.796949 0.065170 BFGS: 144 15:15:08 -68.804761 0.060822 BFGS: 145 15:15:09 -68.811715 0.056003 BFGS: 146 15:15:09 -68.817778 0.050699 BFGS: 147 15:15:09 -68.822918 0.044677 BFGS: 148 15:15:09 -68.827094 0.038509 BFGS: 149 15:15:09 -68.830287 0.029106 BFGS: 150 15:15:09 -68.832382 0.030857 BFGS: 151 15:15:09 -68.833199 0.101334 BFGS: 152 15:15:09 -68.833367 0.058969 BFGS: 153 15:15:09 -68.833635 0.011140 BFGS: 154 15:15:10 -68.833644 0.009594 BFGS: 155 15:15:10 -68.833691 0.026805 BFGS: 156 15:15:10 -68.833723 0.036675 BFGS: 157 15:15:10 -68.833905 0.037217 BFGS: 158 15:15:10 -68.834325 0.053126 BFGS: 159 15:15:10 -68.834685 0.065387 BFGS: 160 15:15:10 -68.835002 0.072399 BFGS: 161 15:15:10 -68.835282 0.074660 BFGS: 162 15:15:10 -68.835528 0.072674 BFGS: 163 15:15:11 -68.835741 0.066867 BFGS: 164 15:15:11 -68.835920 0.057637 BFGS: 165 15:15:11 -68.836064 0.045431 BFGS: 166 15:15:11 -68.836172 0.038394 BFGS: 167 15:15:11 -68.836244 0.038657 BFGS: 168 15:15:11 -68.836285 0.038945 BFGS: 169 15:15:11 -68.836307 0.039071 BFGS: 170 15:15:11 -68.836367 0.039318 BFGS: 171 15:15:11 -68.836468 0.039460 BFGS: 172 15:15:11 -68.836608 0.039538 BFGS: 173 15:15:11 -68.836814 0.039465 BFGS: 174 15:15:12 -68.837043 0.039411 BFGS: 175 15:15:12 -68.837364 0.039147 BFGS: 176 15:15:12 -68.837671 0.039000 BFGS: 177 15:15:12 -68.838073 0.038645 BFGS: 178 15:15:12 -68.838486 0.038335 BFGS: 179 15:15:12 -68.838975 0.039849 BFGS: 180 15:15:12 -68.839490 0.040949 BFGS: 181 15:15:12 -68.840076 0.043495 BFGS: 182 15:15:12 -68.840689 0.044309 BFGS: 183 15:15:12 -68.836111 0.598101 BFGS: 184 15:15:12 -68.840790 0.039342 BFGS: 185 15:15:12 -68.840839 0.038752 BFGS: 186 15:15:12 -68.840929 0.030315 BFGS: 187 15:15:12 -68.841031 0.026604 BFGS: 188 15:15:12 -68.841080 0.028027 BFGS: 189 15:15:12 -68.841102 0.020985 BFGS: 190 15:15:13 -68.841133 0.010069 BFGS: 191 15:15:13 -68.841161 0.017475 BFGS: 192 15:15:13 -68.841200 0.031878 BFGS: 193 15:15:13 -68.841281 0.050870 BFGS: 194 15:15:13 -68.841488 0.081183 BFGS: 195 15:15:13 -68.841846 0.110812 BFGS: 196 15:15:13 -68.842233 0.129323 BFGS: 197 15:15:13 -68.842654 0.141964 BFGS: 198 15:15:13 -68.843102 0.150893 BFGS: 199 15:15:13 -68.843570 0.157198 BFGS: 200 15:15:13 -68.844052 0.161496 BFGS: 201 15:15:13 -68.844542 0.164186 BFGS: 202 15:15:13 -68.845035 0.165561 BFGS: 203 15:15:13 -68.845529 0.165853 BFGS: 204 15:15:13 -68.846020 0.165255 BFGS: 205 15:15:13 -68.846506 0.163928 BFGS: 206 15:15:13 -68.846985 0.162009 BFGS: 207 15:15:13 -68.847455 0.159609 BFGS: 208 15:15:13 -68.847916 0.156823 BFGS: 209 15:15:13 -68.848366 0.153728 BFGS: 210 15:15:14 -68.848806 0.150388 BFGS: 211 15:15:14 -68.849235 0.146854 BFGS: 212 15:15:14 -68.849652 0.143170 BFGS: 213 15:15:14 -68.850059 0.139371 BFGS: 214 15:15:14 -68.850454 0.135483 BFGS: 215 15:15:14 -68.850838 0.131537 BFGS: 216 15:15:14 -68.851211 0.127533 BFGS: 217 15:15:14 -68.851574 0.123556 BFGS: 218 15:15:14 -68.851924 0.119370 BFGS: 219 15:15:14 -68.852271 0.115984 BFGS: 220 15:15:14 -68.852581 0.109527 BFGS: 221 15:15:14 -68.852969 0.114877 BFGS: 222 15:15:14 -68.853250 0.107251 BFGS: 223 15:15:14 -68.853555 0.103845 BFGS: 224 15:15:14 -68.853843 0.099308 BFGS: 225 15:15:15 -68.854124 0.095169 BFGS: 226 15:15:15 -68.854397 0.091016 BFGS: 227 15:15:15 -68.854661 0.086991 BFGS: 228 15:15:15 -68.854918 0.083039 BFGS: 229 15:15:15 -68.855167 0.079187 BFGS: 230 15:15:15 -68.855409 0.075422 BFGS: 231 15:15:15 -68.855643 0.073505 BFGS: 232 15:15:15 -68.855871 0.072578 BFGS: 233 15:15:15 -68.856091 0.071599 BFGS: 234 15:15:15 -68.856305 0.070575 BFGS: 235 15:15:15 -68.856512 0.069507 BFGS: 236 15:15:15 -68.856713 0.068402 BFGS: 237 15:15:15 -68.856908 0.067261 BFGS: 238 15:15:15 -68.857097 0.066092 BFGS: 239 15:15:15 -68.857280 0.064893 BFGS: 240 15:15:15 -68.857458 0.063672 BFGS: 241 15:15:15 -68.857630 0.062428 BFGS: 242 15:15:16 -68.857797 0.061169 BFGS: 243 15:15:16 -68.857958 0.059890 BFGS: 244 15:15:16 -68.858115 0.058607 BFGS: 245 15:15:16 -68.858266 0.057300 BFGS: 246 15:15:16 -68.858413 0.056009 BFGS: 247 15:15:16 -68.858555 0.054673 BFGS: 248 15:15:16 -68.858693 0.053407 BFGS: 249 15:15:16 -68.858827 0.051997 BFGS: 250 15:15:16 -68.858956 0.050876 BFGS: 251 15:15:16 -68.859081 0.049149 BFGS: 252 15:15:16 -68.859201 0.048773 BFGS: 253 15:15:16 -68.859321 0.045307 BFGS: 254 15:15:16 -68.859429 0.048804 BFGS: 255 15:15:16 -68.859546 0.040018 BFGS: 256 15:15:16 -68.859645 0.045428 BFGS: 257 15:15:16 -68.859750 0.042471 BFGS: 258 15:15:16 -68.859847 0.042914 BFGS: 259 15:15:16 -68.859943 0.042077 BFGS: 260 15:15:17 -68.860034 0.041376 BFGS: 261 15:15:17 -68.860123 0.041249 BFGS: 262 15:15:17 -68.860209 0.040246 BFGS: 263 15:15:17 -68.860292 0.039606 BFGS: 264 15:15:17 -68.860372 0.038661 BFGS: 265 15:15:17 -68.860449 0.037746 BFGS: 266 15:15:17 -68.860524 0.036821 BFGS: 267 15:15:17 -68.860596 0.035789 BFGS: 268 15:15:17 -68.860665 0.034855 BFGS: 269 15:15:17 -68.860731 0.033751 BFGS: 270 15:15:17 -68.860795 0.032821 BFGS: 271 15:15:17 -68.860857 0.031645 BFGS: 272 15:15:17 -68.860916 0.030769 BFGS: 273 15:15:17 -68.860973 0.029470 BFGS: 274 15:15:17 -68.861028 0.028774 BFGS: 275 15:15:17 -68.861080 0.027163 BFGS: 276 15:15:17 -68.861130 0.027039 BFGS: 277 15:15:18 -68.861179 0.024457 BFGS: 278 15:15:18 -68.861223 0.026119 BFGS: 279 15:15:18 -68.861269 0.021631 BFGS: 280 15:15:18 -68.861309 0.024800 BFGS: 281 15:15:18 -68.861350 0.021982 BFGS: 282 15:15:18 -68.861387 0.022835 BFGS: 283 15:15:18 -68.861424 0.021510 BFGS: 284 15:15:18 -68.861458 0.021361 BFGS: 285 15:15:18 -68.861491 0.020431 BFGS: 286 15:15:18 -68.861522 0.019879 BFGS: 287 15:15:18 -68.861552 0.019093 BFGS: 288 15:15:18 -68.861580 0.018260 BFGS: 289 15:15:18 -68.861607 0.017663 BFGS: 290 15:15:18 -68.861632 0.016462 BFGS: 291 15:15:18 -68.861655 0.016268 BFGS: 292 15:15:19 -68.861678 0.014597 BFGS: 293 15:15:19 -68.861699 0.014616 BFGS: 294 15:15:19 -68.861719 0.013045 BFGS: 295 15:15:19 -68.861737 0.012481 BFGS: 296 15:15:19 -68.861754 0.011664 BFGS: 297 15:15:19 -68.861771 0.010008 BFGS: 298 15:15:19 -68.861785 0.011391 BFGS: 299 15:15:19 -68.861800 0.006619 BFGS: 300 15:15:19 -68.861812 0.010626 BFGS: 301 15:15:19 -68.861824 0.009288 BFGS: 302 15:15:19 -68.861835 0.009585 BFGS: 303 15:15:19 -68.861846 0.008968 BFGS: 304 15:15:19 -68.861855 0.008645 BFGS: 305 15:15:19 -68.861864 0.007957 BFGS: 306 15:15:19 -68.861872 0.007407 BFGS: 307 15:15:19 -68.861879 0.007152 BFGS: 308 15:15:19 -68.861886 0.006801 BFGS: 309 15:15:19 -68.861892 0.006705 BFGS: 310 15:15:19 -68.861897 0.006058 BFGS: 311 15:15:19 -68.861902 0.006500 BFGS: 312 15:15:20 -68.861907 0.004369 BFGS: 313 15:15:20 -68.861910 0.007078 BFGS: 314 15:15:20 -68.861914 0.007018 BFGS: 315 15:15:20 -68.861917 0.006296 BFGS: 316 15:15:20 -68.861920 0.006114 BFGS: 317 15:15:20 -68.861922 0.004945 BFGS: 318 15:15:20 -68.861924 0.004446 BFGS: 319 15:15:20 -68.861926 0.004392 BFGS: 320 15:15:20 -68.861928 0.001740 BFGS: 321 15:15:20 -68.861929 0.004071 BFGS: 322 15:15:20 -68.861930 0.003699 BFGS: 323 15:15:20 -68.861931 0.001638 BFGS: 324 15:15:20 -68.861931 0.002849 BFGS: 325 15:15:20 -68.861932 0.001576 BFGS: 326 15:15:20 -68.861932 0.001718 BFGS: 327 15:15:20 -68.861933 0.001917 BFGS: 328 15:15:20 -68.861933 0.001443 BFGS: 329 15:15:20 -68.861933 0.000813 BFGS: 330 15:15:20 -68.861933 0.001470 BFGS: 331 15:15:20 -68.861934 0.001821 BFGS: 332 15:15:20 -68.861934 0.000613 BFGS: 333 15:15:21 -68.861934 0.001248 BFGS: 334 15:15:21 -68.861934 0.001715 BFGS: 335 15:15:21 -68.861935 0.002185 BFGS: 336 15:15:21 -68.861936 0.003067 BFGS: 337 15:15:21 -68.861937 0.001490 BFGS: 338 15:15:21 -68.861937 0.003616 BFGS: 339 15:15:21 -68.861938 0.001983 BFGS: 340 15:15:21 -68.861938 0.000376 BFGS: 341 15:15:21 -68.861938 0.000301 BFGS: 342 15:15:21 -68.861938 0.000367 BFGS: 343 15:15:21 -68.861938 0.000823 BFGS: 344 15:15:21 -68.861938 0.000635 BFGS: 345 15:15:21 -68.861938 0.000450 BFGS: 346 15:15:21 -68.861938 0.000026 BFGS: 347 15:15:21 -68.861938 0.000347 BFGS: 348 15:15:21 -68.861938 0.000217 BFGS: 349 15:15:21 -68.861938 0.000209 BFGS: 350 15:15:21 -68.861938 0.000199 BFGS: 351 15:15:21 -68.861938 0.000108 BFGS: 352 15:15:21 -68.861938 0.000126 BFGS: 353 15:15:21 -68.861938 0.000039 BFGS: 354 15:15:21 -68.861938 0.000039 BFGS: 355 15:15:22 -68.861938 0.000039 BFGS: 356 15:15:22 -68.861938 0.000162 BFGS: 357 15:15:22 -68.861938 0.000267 BFGS: 358 15:15:22 -68.861938 0.000132 BFGS: 359 15:15:22 -68.861938 0.000720 BFGS: 360 15:15:22 -68.861938 0.000112 BFGS: 361 15:15:22 -68.861938 0.000019 BFGS: 362 15:15:22 -68.861938 0.000121 BFGS: 363 15:15:22 -68.861938 0.000060 BFGS: 364 15:15:22 -68.861938 0.000031 BFGS: 365 15:15:22 -68.861938 0.000013 BFGS: 366 15:15:22 -68.861938 0.000052 BFGS: 367 15:15:22 -68.861938 0.000025 BFGS: 368 15:15:22 -68.861938 0.000076 BFGS: 369 15:15:22 -68.861938 0.000019 BFGS: 370 15:15:22 -68.861938 0.000049 BFGS: 371 15:15:22 -68.861938 0.000051 BFGS: 372 15:15:22 -68.861938 0.000021 BFGS: 373 15:15:22 -68.861938 0.000015 BFGS: 374 15:15:22 -68.861938 0.000029 BFGS: 375 15:15:22 -68.861938 0.000018 BFGS: 376 15:15:22 -68.861938 0.000033 BFGS: 377 15:15:22 -68.861938 0.000002 BFGS: 378 15:15:23 -68.861938 0.000004 BFGS: 379 15:15:23 -68.861938 0.000012 BFGS: 380 15:15:23 -68.861938 0.000004 BFGS: 381 15:15:23 -68.861938 0.000006 BFGS: 382 15:15:23 -68.861938 0.000003 BFGS: 383 15:15:23 -68.861938 0.000002 BFGS: 384 15:15:23 -68.861938 0.000003 BFGS: 385 15:15:23 -68.861938 0.000002 BFGS: 386 15:15:23 -68.861938 0.000003 BFGS: 387 15:15:23 -68.861938 0.000000 BFGS: 388 15:15:23 -68.861938 0.000000 BFGS: 389 15:15:23 -68.861938 0.000010 BFGS: 390 15:15:23 -68.861938 0.000001 BFGS: 391 15:15:23 -68.861938 0.000003 BFGS: 392 15:15:23 -68.861938 0.000004 BFGS: 393 15:15:23 -68.861938 0.000003 BFGS: 394 15:15:23 -68.861938 0.000002 BFGS: 395 15:15:23 -68.861938 0.000001 BFGS: 396 15:15:23 -68.861938 0.000009 BFGS: 397 15:15:23 -68.861938 0.000001 BFGS: 398 15:15:23 -68.861938 0.000000 BFGS: 399 15:15:23 -68.861938 0.000010 BFGS: 400 15:15:23 -68.861938 0.000000 BFGS: 401 15:15:23 -68.861938 0.000000 BFGS: 402 15:15:23 -68.861938 0.000007 BFGS: 403 15:15:23 -68.861938 0.000000 BFGS: 404 15:15:23 -68.861938 0.000000 BFGS: 405 15:15:23 -68.861938 0.000004 BFGS: 406 15:15:23 -68.861938 0.000000 BFGS: 407 15:15:23 -68.861938 0.000000 BFGS: 408 15:15:23 -68.861938 0.000002 BFGS: 409 15:15:24 -68.861938 0.000001 BFGS: 410 15:15:24 -68.861938 0.000001 BFGS: 411 15:15:24 -68.861938 0.000001 BFGS: 412 15:15:24 -68.861938 0.000001 BFGS: 413 15:15:24 -68.861938 0.000000 BFGS: 414 15:15:24 -68.861938 0.000000 BFGS: 415 15:15:24 -68.861938 0.000000 BFGS: 416 15:15:24 -68.861938 0.000000 BFGS: 417 15:15:24 -68.861938 0.000001 BFGS: 418 15:15:24 -68.861938 0.000000 BFGS: 419 15:15:24 -68.861938 0.000000 BFGS: 420 15:15:24 -68.861938 0.000001 BFGS: 421 15:15:24 -68.861938 0.000000 Minimization converged after 421 steps. Maximum force component: 2.203514541927797e-09 eV/Angstrom Maximum stress component: 8.382295561033442e-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 = [[4.17079439e-31 6.36166216e-31 3.33309814e-01] [6.66666667e-01 3.33333333e-01 6.66643147e-01] [3.33333333e-01 6.66666667e-01 9.99976481e-01] [1.00000000e+00 1.00000000e+00 6.66690186e-01] [6.66666667e-01 3.33333333e-01 2.35193799e-05] [3.33333333e-01 6.66666667e-01 3.33356853e-01] [7.77609973e-01 8.88804736e-01 3.33309814e-01] [1.11195264e-01 8.88805237e-01 3.33309814e-01] [1.11194763e-01 2.22390027e-01 3.33309814e-01] [4.44276640e-01 2.22138069e-01 6.66643147e-01] [7.77861931e-01 2.22138571e-01 6.66643147e-01] [7.77861429e-01 5.55723360e-01 6.66643147e-01] [1.10943307e-01 5.55471403e-01 9.99976481e-01] [4.44528597e-01 5.55471904e-01 9.99976481e-01] [4.44528096e-01 8.89056693e-01 9.99976481e-01] [2.22390027e-01 1.11195264e-01 6.66690186e-01] [8.88804736e-01 1.11194763e-01 6.66690186e-01] [8.88805237e-01 7.77609973e-01 6.66690186e-01] [8.89056693e-01 4.44528597e-01 2.35193746e-05] [5.55471403e-01 4.44528096e-01 2.35193746e-05] [5.55471904e-01 1.10943307e-01 2.35193746e-05] [5.55723360e-01 7.77861931e-01 3.33356853e-01] [2.22138069e-01 7.77861429e-01 3.33356853e-01] [2.22138571e-01 4.44276640e-01 3.33356853e-01]] cellpar = Cell([[11.454844205480658, 1.1356584086936299e-11, 4.196597801005294e-16], [-5.727422102750174, 9.920186078333547, -7.499488642873995e-16], [1.8836168760908628e-16, 5.632701650126918e-15, 7.506740768751274]]) forces = [[-2.54757756e-27 5.39202931e-26 6.23669751e-11] [-2.56163399e-27 5.39307273e-26 6.23669751e-11] [-2.54757756e-27 5.39202931e-26 6.23669751e-11] [ 1.49011747e-26 -5.39202931e-26 -6.23669751e-11] [ 1.48851102e-26 -5.39202931e-26 -6.23669751e-11] [ 1.48851102e-26 -5.39202931e-26 -6.23669751e-11] [ 1.90822361e-09 1.10188884e-09 -1.68983890e-11] [-1.90837553e-09 1.10162570e-09 -1.68983890e-11] [ 1.51924038e-13 -2.20351454e-09 -1.68983890e-11] [ 1.90822361e-09 1.10188884e-09 -1.68983890e-11] [-1.90837553e-09 1.10162570e-09 -1.68983890e-11] [ 1.51924038e-13 -2.20351454e-09 -1.68983890e-11] [ 1.90822361e-09 1.10188884e-09 -1.68983890e-11] [-1.90837553e-09 1.10162570e-09 -1.68983890e-11] [ 1.51924038e-13 -2.20351454e-09 -1.68983890e-11] [-1.90822361e-09 -1.10188884e-09 1.68983890e-11] [ 1.90837553e-09 -1.10162570e-09 1.68983890e-11] [-1.51924038e-13 2.20351454e-09 1.68983890e-11] [-1.90822361e-09 -1.10188884e-09 1.68983890e-11] [ 1.90837553e-09 -1.10162570e-09 1.68983890e-11] [-1.51924038e-13 2.20351454e-09 1.68983890e-11] [-1.90822361e-09 -1.10188884e-09 1.68983890e-11] [ 1.90837553e-09 -1.10162570e-09 1.68983890e-11] [-1.51924038e-13 2.20351454e-09 1.68983890e-11]] stress = [-8.38229556e-11 -8.38229556e-11 1.44908620e-17 6.28967676e-26 2.10331624e-27 -6.98953675e-26] energy per atom = -2.8692474051373202 =============================================== 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.