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_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 09:36:02 102.472114 5.734849 BFGS: 1 09:36:02 101.555876 5.686891 BFGS: 2 09:36:02 100.650817 5.639726 BFGS: 3 09:36:02 99.756470 5.593899 BFGS: 4 09:36:02 98.872493 5.548458 BFGS: 5 09:36:02 97.998545 5.503392 BFGS: 6 09:36:02 97.134313 5.458695 BFGS: 7 09:36:02 96.279513 5.414357 BFGS: 8 09:36:02 95.433883 5.370371 BFGS: 9 09:36:03 94.597180 5.326729 BFGS: 10 09:36:03 93.769181 5.283425 BFGS: 11 09:36:03 92.949678 5.240452 BFGS: 12 09:36:03 92.138479 5.197804 BFGS: 13 09:36:03 91.335404 5.155475 BFGS: 14 09:36:03 90.540285 5.113460 BFGS: 15 09:36:03 89.752963 5.071753 BFGS: 16 09:36:03 88.973292 5.030350 BFGS: 17 09:36:03 88.201131 4.989245 BFGS: 18 09:36:03 87.436350 4.948435 BFGS: 19 09:36:03 86.678825 4.907913 BFGS: 20 09:36:03 85.928438 4.867678 BFGS: 21 09:36:03 85.185078 4.827723 BFGS: 22 09:36:03 84.448640 4.788046 BFGS: 23 09:36:03 83.719022 4.748647 BFGS: 24 09:36:03 82.996011 4.710441 BFGS: 25 09:36:03 82.279280 4.672495 BFGS: 26 09:36:03 81.568738 4.634805 BFGS: 27 09:36:03 80.864291 4.597582 BFGS: 28 09:36:03 80.165749 4.561316 BFGS: 29 09:36:03 79.472973 4.525294 BFGS: 30 09:36:03 78.785895 4.489511 BFGS: 31 09:36:03 78.104449 4.453964 BFGS: 32 09:36:03 77.428571 4.418651 BFGS: 33 09:36:03 76.758200 4.383569 BFGS: 34 09:36:03 76.093278 4.348714 BFGS: 35 09:36:03 75.433749 4.314086 BFGS: 36 09:36:03 74.779557 4.279680 BFGS: 37 09:36:03 74.130651 4.245494 BFGS: 38 09:36:03 73.486980 4.211526 BFGS: 39 09:36:03 72.848494 4.177773 BFGS: 40 09:36:03 72.215146 4.144233 BFGS: 41 09:36:03 71.586890 4.110904 BFGS: 42 09:36:03 70.963682 4.077783 BFGS: 43 09:36:03 70.345479 4.044869 BFGS: 44 09:36:03 69.732237 4.012159 BFGS: 45 09:36:03 69.123917 3.979650 BFGS: 46 09:36:03 68.520478 3.947342 BFGS: 47 09:36:03 67.921926 3.915234 BFGS: 48 09:36:03 67.328415 3.883335 BFGS: 49 09:36:03 66.739901 3.851642 BFGS: 50 09:36:03 66.156339 3.820154 BFGS: 51 09:36:03 65.577686 3.788867 BFGS: 52 09:36:03 65.003898 3.757780 BFGS: 53 09:36:03 64.434936 3.726891 BFGS: 54 09:36:03 63.870759 3.696197 BFGS: 55 09:36:03 63.311329 3.665697 BFGS: 56 09:36:03 62.756606 3.635389 BFGS: 57 09:36:03 62.206555 3.605773 BFGS: 58 09:36:03 61.661129 3.577770 BFGS: 59 09:36:03 61.120361 3.549956 BFGS: 60 09:36:03 60.584204 3.522507 BFGS: 61 09:36:03 60.052473 3.495476 BFGS: 62 09:36:03 59.525068 3.468602 BFGS: 63 09:36:03 59.001961 3.441882 BFGS: 64 09:36:03 58.483128 3.415315 BFGS: 65 09:36:03 57.968542 3.388900 BFGS: 66 09:36:03 57.458179 3.362636 BFGS: 67 09:36:03 56.952013 3.336521 BFGS: 68 09:36:03 56.450020 3.310555 BFGS: 69 09:36:03 55.952176 3.284736 BFGS: 70 09:36:03 55.458456 3.259063 BFGS: 71 09:36:03 54.968837 3.233535 BFGS: 72 09:36:03 54.483295 3.208150 BFGS: 73 09:36:03 54.001806 3.182908 BFGS: 74 09:36:03 53.524347 3.157807 BFGS: 75 09:36:03 53.050896 3.132846 BFGS: 76 09:36:03 52.581429 3.108025 BFGS: 77 09:36:03 52.115923 3.083341 BFGS: 78 09:36:03 51.654357 3.058795 BFGS: 79 09:36:03 51.196707 3.034384 BFGS: 80 09:36:03 50.742952 3.010108 BFGS: 81 09:36:03 50.293069 2.985966 BFGS: 82 09:36:03 49.847036 2.961957 BFGS: 83 09:36:03 49.404832 2.938080 BFGS: 84 09:36:03 48.966434 2.914334 BFGS: 85 09:36:03 48.531821 2.890718 BFGS: 86 09:36:03 48.100971 2.867230 BFGS: 87 09:36:03 47.673863 2.843871 BFGS: 88 09:36:03 47.250476 2.820639 BFGS: 89 09:36:03 46.830787 2.797534 BFGS: 90 09:36:03 46.414776 2.774554 BFGS: 91 09:36:04 46.002422 2.751698 BFGS: 92 09:36:04 45.593703 2.728967 BFGS: 93 09:36:04 45.188598 2.706358 BFGS: 94 09:36:04 44.787086 2.683872 BFGS: 95 09:36:04 44.389146 2.661507 BFGS: 96 09:36:04 43.994756 2.639262 BFGS: 97 09:36:04 43.603897 2.617138 BFGS: 98 09:36:04 43.216547 2.595132 BFGS: 99 09:36:04 42.832686 2.573245 BFGS: 100 09:36:04 42.452291 2.551476 BFGS: 101 09:36:04 42.075343 2.529823 BFGS: 102 09:36:04 41.701820 2.508287 BFGS: 103 09:36:04 41.331702 2.486867 BFGS: 104 09:36:04 40.964968 2.465561 BFGS: 105 09:36:04 40.601597 2.444370 BFGS: 106 09:36:04 40.241569 2.423293 BFGS: 107 09:36:04 39.884862 2.402328 BFGS: 108 09:36:04 39.531455 2.381477 BFGS: 109 09:36:04 39.181329 2.360737 BFGS: 110 09:36:04 38.834462 2.340108 BFGS: 111 09:36:04 38.490834 2.319591 BFGS: 112 09:36:04 38.150423 2.299183 BFGS: 113 09:36:04 37.813191 2.279278 BFGS: 114 09:36:04 37.478956 2.260000 BFGS: 115 09:36:04 37.147650 2.240822 BFGS: 116 09:36:04 36.819256 2.221743 BFGS: 117 09:36:04 36.493757 2.202763 BFGS: 118 09:36:04 36.171135 2.183880 BFGS: 119 09:36:04 35.851373 2.165095 BFGS: 120 09:36:04 35.534454 2.146407 BFGS: 121 09:36:04 35.220361 2.127815 BFGS: 122 09:36:04 34.909078 2.109318 BFGS: 123 09:36:04 34.600588 2.090918 BFGS: 124 09:36:04 34.294875 2.072611 BFGS: 125 09:36:04 33.991923 2.054400 BFGS: 126 09:36:04 33.691714 2.036282 BFGS: 127 09:36:04 33.394234 2.018257 BFGS: 128 09:36:04 33.099466 2.000325 BFGS: 129 09:36:04 32.807395 1.982486 BFGS: 130 09:36:04 32.518004 1.964738 BFGS: 131 09:36:04 32.231279 1.947082 BFGS: 132 09:36:04 31.947204 1.929517 BFGS: 133 09:36:05 31.665763 1.912043 BFGS: 134 09:36:05 31.386941 1.894658 BFGS: 135 09:36:05 31.110723 1.877363 BFGS: 136 09:36:05 30.837093 1.860158 BFGS: 137 09:36:05 30.566037 1.843040 BFGS: 138 09:36:05 30.297540 1.826012 BFGS: 139 09:36:05 30.031586 1.809071 BFGS: 140 09:36:05 29.768161 1.792217 BFGS: 141 09:36:05 29.507250 1.775450 BFGS: 142 09:36:05 29.248838 1.758770 BFGS: 143 09:36:05 28.992911 1.742176 BFGS: 144 09:36:05 28.739454 1.725668 BFGS: 145 09:36:05 28.488453 1.709245 BFGS: 146 09:36:05 28.239893 1.692907 BFGS: 147 09:36:05 27.993759 1.676653 BFGS: 148 09:36:05 27.750030 1.661112 BFGS: 149 09:36:05 27.508585 1.647125 BFGS: 150 09:36:05 27.269418 1.633218 BFGS: 151 09:36:05 27.032517 1.619391 BFGS: 152 09:36:05 26.797868 1.605643 BFGS: 153 09:36:05 26.565459 1.591973 BFGS: 154 09:36:05 26.335278 1.578381 BFGS: 155 09:36:05 26.107313 1.564865 BFGS: 156 09:36:05 25.881550 1.551426 BFGS: 157 09:36:05 25.657963 1.538248 BFGS: 158 09:36:06 25.436410 1.525384 BFGS: 159 09:36:06 25.216834 1.512589 BFGS: 160 09:36:06 24.999225 1.499863 BFGS: 161 09:36:06 24.783571 1.487204 BFGS: 162 09:36:06 24.569860 1.474614 BFGS: 163 09:36:06 24.358081 1.462091 BFGS: 164 09:36:06 24.148223 1.449636 BFGS: 165 09:36:06 23.940275 1.437247 BFGS: 166 09:36:06 23.734226 1.424925 BFGS: 167 09:36:06 23.530065 1.412669 BFGS: 168 09:36:06 23.327780 1.400478 BFGS: 169 09:36:06 23.127362 1.388354 BFGS: 170 09:36:06 22.928801 1.376294 BFGS: 171 09:36:06 22.732084 1.364300 BFGS: 172 09:36:06 22.537157 1.352710 BFGS: 173 09:36:06 22.343852 1.342975 BFGS: 174 09:36:06 22.152169 1.333299 BFGS: 175 09:36:06 21.962099 1.323682 BFGS: 176 09:36:06 21.773631 1.314123 BFGS: 177 09:36:06 21.586753 1.304622 BFGS: 178 09:36:06 21.401456 1.295178 BFGS: 179 09:36:06 21.217730 1.285790 BFGS: 180 09:36:06 21.035564 1.276459 BFGS: 181 09:36:06 20.854948 1.267182 BFGS: 182 09:36:06 20.675873 1.257961 BFGS: 183 09:36:06 20.498328 1.248794 BFGS: 184 09:36:06 20.322303 1.239680 BFGS: 185 09:36:06 20.147789 1.230620 BFGS: 186 09:36:06 19.974777 1.221612 BFGS: 187 09:36:07 19.803256 1.212657 BFGS: 188 09:36:07 19.633217 1.203753 BFGS: 189 09:36:07 19.464651 1.194900 BFGS: 190 09:36:07 19.297550 1.186097 BFGS: 191 09:36:07 19.131902 1.177344 BFGS: 192 09:36:07 18.967700 1.168641 BFGS: 193 09:36:07 18.804935 1.159986 BFGS: 194 09:36:07 18.643598 1.151380 BFGS: 195 09:36:07 18.483679 1.142822 BFGS: 196 09:36:07 18.325171 1.134310 BFGS: 197 09:36:07 18.168061 1.125868 BFGS: 198 09:36:07 18.012256 1.117537 BFGS: 199 09:36:07 17.857692 1.109248 BFGS: 200 09:36:07 17.704362 1.101000 BFGS: 201 09:36:07 17.552256 1.092794 BFGS: 202 09:36:07 17.401367 1.084629 BFGS: 203 09:36:07 17.251686 1.076503 BFGS: 204 09:36:07 17.103206 1.068418 BFGS: 205 09:36:08 16.955918 1.060372 BFGS: 206 09:36:08 16.809815 1.052364 BFGS: 207 09:36:08 16.664890 1.044395 BFGS: 208 09:36:08 16.521134 1.036464 BFGS: 209 09:36:08 16.378540 1.028571 BFGS: 210 09:36:08 16.237101 1.020715 BFGS: 211 09:36:08 16.096809 1.012895 BFGS: 212 09:36:08 15.957658 1.005112 BFGS: 213 09:36:08 15.819641 0.997364 BFGS: 214 09:36:08 15.682727 0.990503 BFGS: 215 09:36:08 15.546822 0.984275 BFGS: 216 09:36:08 15.411907 0.978085 BFGS: 217 09:36:08 15.277973 0.971931 BFGS: 218 09:36:09 15.145010 0.965813 BFGS: 219 09:36:09 15.013009 0.959729 BFGS: 220 09:36:09 14.881961 0.953681 BFGS: 221 09:36:09 14.751855 0.947668 BFGS: 222 09:36:09 14.622684 0.941688 BFGS: 223 09:36:09 14.494438 0.935741 BFGS: 224 09:36:09 14.367109 0.929827 BFGS: 225 09:36:09 14.240689 0.923946 BFGS: 226 09:36:09 14.115169 0.918096 BFGS: 227 09:36:09 13.990541 0.912278 BFGS: 228 09:36:09 13.866797 0.906491 BFGS: 229 09:36:09 13.743930 0.900734 BFGS: 230 09:36:09 13.621931 0.895007 BFGS: 231 09:36:09 13.500794 0.889310 BFGS: 232 09:36:09 13.380512 0.883641 BFGS: 233 09:36:09 13.261076 0.878001 BFGS: 234 09:36:09 13.142481 0.872388 BFGS: 235 09:36:09 13.024720 0.866803 BFGS: 236 09:36:09 12.907785 0.861245 BFGS: 237 09:36:09 12.791670 0.855713 BFGS: 238 09:36:09 12.676370 0.850207 BFGS: 239 09:36:09 12.561877 0.844727 BFGS: 240 09:36:09 12.448186 0.839271 BFGS: 241 09:36:09 12.335290 0.833840 BFGS: 242 09:36:10 12.223185 0.828432 BFGS: 243 09:36:10 12.111864 0.823049 BFGS: 244 09:36:10 12.001322 0.817688 BFGS: 245 09:36:10 11.891553 0.812349 BFGS: 246 09:36:10 11.782553 0.807033 BFGS: 247 09:36:10 11.674316 0.801738 BFGS: 248 09:36:10 11.566836 0.796464 BFGS: 249 09:36:10 11.460110 0.791211 BFGS: 250 09:36:10 11.354132 0.785977 BFGS: 251 09:36:10 11.248899 0.780764 BFGS: 252 09:36:10 11.144404 0.775569 BFGS: 253 09:36:10 11.040644 0.770394 BFGS: 254 09:36:10 10.937615 0.765236 BFGS: 255 09:36:10 10.835312 0.760096 BFGS: 256 09:36:10 10.733732 0.754974 BFGS: 257 09:36:10 10.632871 0.749869 BFGS: 258 09:36:10 10.532723 0.744780 BFGS: 259 09:36:10 10.433287 0.739707 BFGS: 260 09:36:10 10.334559 0.734650 BFGS: 261 09:36:10 10.236534 0.729608 BFGS: 262 09:36:10 10.139209 0.724581 BFGS: 263 09:36:10 10.042582 0.719568 BFGS: 264 09:36:10 9.946649 0.714570 BFGS: 265 09:36:10 9.851407 0.709584 BFGS: 266 09:36:10 9.756852 0.704612 BFGS: 267 09:36:10 9.662983 0.699653 BFGS: 268 09:36:10 9.569796 0.694706 BFGS: 269 09:36:10 9.477289 0.689771 BFGS: 270 09:36:10 9.385453 0.684928 BFGS: 271 09:36:10 9.294250 0.680179 BFGS: 272 09:36:10 9.203675 0.675439 BFGS: 273 09:36:10 9.113725 0.670710 BFGS: 274 09:36:10 9.024399 0.665990 BFGS: 275 09:36:10 8.935696 0.661279 BFGS: 276 09:36:10 8.847607 0.656579 BFGS: 277 09:36:10 8.759986 0.651890 BFGS: 278 09:36:10 8.672732 0.647206 BFGS: 279 09:36:10 8.585839 0.642528 BFGS: 280 09:36:10 8.499303 0.637854 BFGS: 281 09:36:10 8.413119 0.633185 BFGS: 282 09:36:10 8.327282 0.628521 BFGS: 283 09:36:10 8.241788 0.623861 BFGS: 284 09:36:10 8.156632 0.619205 BFGS: 285 09:36:10 8.071810 0.614553 BFGS: 286 09:36:10 7.987319 0.609904 BFGS: 287 09:36:10 7.903154 0.605259 BFGS: 288 09:36:10 7.819312 0.600618 BFGS: 289 09:36:10 7.735789 0.595979 BFGS: 290 09:36:10 7.652582 0.591423 BFGS: 291 09:36:11 7.569672 0.587312 BFGS: 292 09:36:11 7.487062 0.583203 BFGS: 293 09:36:11 7.404749 0.579096 BFGS: 294 09:36:11 7.322731 0.574990 BFGS: 295 09:36:11 7.241005 0.570884 BFGS: 296 09:36:11 7.159569 0.566779 BFGS: 297 09:36:11 7.078420 0.562675 BFGS: 298 09:36:11 6.997556 0.558570 BFGS: 299 09:36:11 6.916977 0.554465 BFGS: 300 09:36:11 6.836679 0.550360 BFGS: 301 09:36:11 6.756662 0.546254 BFGS: 302 09:36:11 6.676925 0.542147 BFGS: 303 09:36:11 6.597466 0.538039 BFGS: 304 09:36:11 6.518285 0.533930 BFGS: 305 09:36:11 6.439381 0.529819 BFGS: 306 09:36:11 6.360753 0.525706 BFGS: 307 09:36:11 6.282401 0.521610 BFGS: 308 09:36:11 6.204327 0.517511 BFGS: 309 09:36:11 6.126532 0.513408 BFGS: 310 09:36:11 6.049017 0.509302 BFGS: 311 09:36:11 5.971780 0.505191 BFGS: 312 09:36:11 5.894825 0.501077 BFGS: 313 09:36:11 5.818150 0.496959 BFGS: 314 09:36:11 5.741757 0.492836 BFGS: 315 09:36:11 5.665648 0.488710 BFGS: 316 09:36:11 5.589823 0.484579 BFGS: 317 09:36:11 5.514284 0.480444 BFGS: 318 09:36:11 5.439032 0.476304 BFGS: 319 09:36:11 5.364070 0.472161 BFGS: 320 09:36:11 5.289399 0.468013 BFGS: 321 09:36:11 5.215021 0.463861 BFGS: 322 09:36:11 5.140938 0.459704 BFGS: 323 09:36:11 5.067153 0.455543 BFGS: 324 09:36:11 4.993668 0.451378 BFGS: 325 09:36:11 4.920486 0.447209 BFGS: 326 09:36:11 4.847610 0.443035 BFGS: 327 09:36:11 4.775042 0.438857 BFGS: 328 09:36:11 4.702785 0.434674 BFGS: 329 09:36:11 4.630844 0.430488 BFGS: 330 09:36:11 4.559221 0.426297 BFGS: 331 09:36:11 4.487919 0.422102 BFGS: 332 09:36:11 4.416943 0.417903 BFGS: 333 09:36:11 4.346296 0.413700 BFGS: 334 09:36:11 4.275982 0.409493 BFGS: 335 09:36:12 4.206006 0.405282 BFGS: 336 09:36:12 4.136371 0.401067 BFGS: 337 09:36:12 4.067082 0.396849 BFGS: 338 09:36:12 3.998143 0.392626 BFGS: 339 09:36:12 3.929560 0.388400 BFGS: 340 09:36:12 3.861336 0.384171 BFGS: 341 09:36:12 3.793477 0.379938 BFGS: 342 09:36:12 3.725988 0.375702 BFGS: 343 09:36:12 3.658874 0.371499 BFGS: 344 09:36:12 3.592140 0.367357 BFGS: 345 09:36:13 3.525795 0.363212 BFGS: 346 09:36:13 3.459845 0.359063 BFGS: 347 09:36:13 3.394294 0.354919 BFGS: 348 09:36:13 3.329153 0.350780 BFGS: 349 09:36:13 3.264429 0.346638 BFGS: 350 09:36:13 3.200130 0.342493 BFGS: 351 09:36:13 3.136260 0.338345 BFGS: 352 09:36:13 3.072828 0.334195 BFGS: 353 09:36:13 3.009840 0.330041 BFGS: 354 09:36:13 2.947302 0.325885 BFGS: 355 09:36:13 2.885222 0.321727 BFGS: 356 09:36:13 2.823606 0.317566 BFGS: 357 09:36:13 2.762462 0.313404 BFGS: 358 09:36:14 2.701796 0.309239 BFGS: 359 09:36:14 2.641617 0.305073 BFGS: 360 09:36:14 2.581931 0.300905 BFGS: 361 09:36:14 2.522745 0.296735 BFGS: 362 09:36:14 2.464067 0.292565 BFGS: 363 09:36:14 2.405905 0.288393 BFGS: 364 09:36:14 2.348266 0.284221 BFGS: 365 09:36:14 2.291158 0.280047 BFGS: 366 09:36:14 2.234587 0.275874 BFGS: 367 09:36:14 2.178563 0.271700 BFGS: 368 09:36:14 2.123093 0.267527 BFGS: 369 09:36:14 2.068183 0.263353 BFGS: 370 09:36:14 2.013843 0.259181 BFGS: 371 09:36:14 1.960080 0.255009 BFGS: 372 09:36:14 1.906902 0.250838 BFGS: 373 09:36:14 1.854316 0.246668 BFGS: 374 09:36:14 1.802331 0.242500 BFGS: 375 09:36:15 1.750953 0.238334 BFGS: 376 09:36:15 1.700192 0.234170 BFGS: 377 09:36:15 1.650055 0.230008 BFGS: 378 09:36:15 1.600549 0.225849 BFGS: 379 09:36:15 1.551682 0.221693 BFGS: 380 09:36:15 1.503463 0.217540 BFGS: 381 09:36:15 1.455898 0.213390 BFGS: 382 09:36:15 1.408996 0.209245 BFGS: 383 09:36:15 1.362764 0.205104 BFGS: 384 09:36:15 1.317209 0.200967 BFGS: 385 09:36:15 1.272340 0.196835 BFGS: 386 09:36:15 1.228164 0.192708 BFGS: 387 09:36:15 1.184688 0.188586 BFGS: 388 09:36:15 1.141919 0.184471 BFGS: 389 09:36:15 1.099866 0.180361 BFGS: 390 09:36:15 1.058534 0.176258 BFGS: 391 09:36:15 1.017932 0.172161 BFGS: 392 09:36:15 0.978065 0.168071 BFGS: 393 09:36:15 0.938942 0.163989 BFGS: 394 09:36:15 0.900569 0.159915 BFGS: 395 09:36:15 0.862953 0.155849 BFGS: 396 09:36:16 0.826100 0.151791 BFGS: 397 09:36:16 0.790017 0.147742 BFGS: 398 09:36:16 0.754710 0.143701 BFGS: 399 09:36:16 0.720186 0.139671 BFGS: 400 09:36:16 0.686451 0.135650 BFGS: 401 09:36:16 0.653510 0.131640 BFGS: 402 09:36:16 0.621370 0.127640 BFGS: 403 09:36:16 0.590036 0.124342 BFGS: 404 09:36:16 0.559515 0.121015 BFGS: 405 09:36:16 0.529811 0.117651 BFGS: 406 09:36:16 0.500929 0.114251 BFGS: 407 09:36:16 0.472875 0.110817 BFGS: 408 09:36:16 0.445653 0.107352 BFGS: 409 09:36:16 0.419269 0.103858 BFGS: 410 09:36:16 0.393726 0.100355 BFGS: 411 09:36:16 0.369029 0.097593 BFGS: 412 09:36:16 0.345183 0.094829 BFGS: 413 09:36:16 0.322190 0.092060 BFGS: 414 09:36:16 0.300060 0.089301 BFGS: 415 09:36:16 0.278826 0.086549 BFGS: 416 09:36:16 0.258491 0.083792 BFGS: 417 09:36:17 0.239055 0.081030 BFGS: 418 09:36:17 0.220515 0.078264 BFGS: 419 09:36:17 0.202869 0.075494 BFGS: 420 09:36:17 0.186115 0.072719 BFGS: 421 09:36:17 0.170248 0.069941 BFGS: 422 09:36:17 0.155266 0.067158 BFGS: 423 09:36:17 0.141145 0.064935 BFGS: 424 09:36:18 0.127845 0.063889 BFGS: 425 09:36:18 0.115366 0.062799 BFGS: 426 09:36:18 0.103705 0.061664 BFGS: 427 09:36:18 0.092857 0.060480 BFGS: 428 09:36:18 0.082818 0.059244 BFGS: 429 09:36:18 0.073584 0.057345 BFGS: 430 09:36:18 0.065156 0.055080 BFGS: 431 09:36:18 0.057531 0.052721 BFGS: 432 09:36:18 0.050700 0.050260 BFGS: 433 09:36:18 0.044655 0.047686 BFGS: 434 09:36:18 0.039385 0.044987 BFGS: 435 09:36:18 0.034877 0.042144 BFGS: 436 09:36:18 0.031114 0.039134 BFGS: 437 09:36:18 0.028072 0.035923 BFGS: 438 09:36:18 0.025720 0.032619 BFGS: 439 09:36:19 0.023801 0.032956 BFGS: 440 09:36:19 0.022121 0.032674 BFGS: 441 09:36:19 0.020678 0.032399 BFGS: 442 09:36:19 0.019460 0.032122 BFGS: 443 09:36:19 0.018452 0.031826 BFGS: 444 09:36:19 0.017630 0.031489 BFGS: 445 09:36:19 0.016935 0.031070 BFGS: 446 09:36:19 0.016290 0.030539 BFGS: 447 09:36:19 0.015621 0.029469 BFGS: 448 09:36:19 0.014982 0.028372 BFGS: 449 09:36:19 0.014372 0.027246 BFGS: 450 09:36:20 0.013790 0.026089 BFGS: 451 09:36:20 0.013236 0.024897 BFGS: 452 09:36:20 0.012707 0.023666 BFGS: 453 09:36:20 0.012203 0.022391 BFGS: 454 09:36:20 0.011720 0.022023 BFGS: 455 09:36:20 0.011257 0.024180 BFGS: 456 09:36:20 0.010807 0.026315 BFGS: 457 09:36:20 0.010365 0.028415 BFGS: 458 09:36:20 0.009922 0.030463 BFGS: 459 09:36:20 0.009464 0.032431 BFGS: 460 09:36:20 0.008969 0.034273 BFGS: 461 09:36:20 0.008402 0.035906 BFGS: 462 09:36:20 0.007688 0.037136 BFGS: 463 09:36:20 0.006535 0.037275 BFGS: 464 09:36:20 0.004501 0.034103 BFGS: 465 09:36:20 0.001654 0.020400 BFGS: 466 09:36:21 0.000007 0.001292 BFGS: 467 09:36:21 0.000000 0.000039 BFGS: 468 09:36:21 0.000000 0.000000 BFGS: 469 09:36:21 0.000000 0.000000 Minimization converged after 469 steps. Maximum force component: 2.274920992335333e-12 eV/Angstrom Maximum stress component: 1.178928094396932e-14 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 = [[3.59523064e-31 5.26388538e-31 2.46948145e-01] [6.66666667e-01 3.33333333e-01 5.80281478e-01] [3.33333333e-01 6.66666667e-01 9.13614811e-01] [1.00000000e+00 1.00000000e+00 7.53051855e-01] [6.66666667e-01 3.33333333e-01 8.63851887e-02] [3.33333333e-01 6.66666667e-01 4.19718522e-01] [6.65211232e-01 8.09977286e-01 8.79650150e-02] [1.90022714e-01 8.55233946e-01 8.79650150e-02] [1.44766054e-01 3.34788768e-01 8.79650150e-02] [3.31877899e-01 1.43310620e-01 4.21298348e-01] [8.56689380e-01 1.88567279e-01 4.21298348e-01] [8.11432721e-01 6.68122101e-01 4.21298348e-01] [9.98544565e-01 4.76643953e-01 7.54631682e-01] [5.23356047e-01 5.21900612e-01 7.54631682e-01] [4.78099388e-01 1.45543464e-03 7.54631682e-01] [3.34788768e-01 1.90022714e-01 9.12034985e-01] [8.09977286e-01 1.44766054e-01 9.12034985e-01] [8.55233946e-01 6.65211232e-01 9.12034985e-01] [1.45543464e-03 5.23356047e-01 2.45368318e-01] [4.76643953e-01 4.78099388e-01 2.45368318e-01] [5.21900612e-01 9.98544565e-01 2.45368318e-01] [6.68122101e-01 8.56689380e-01 5.78701652e-01] [1.43310620e-01 8.11432721e-01 5.78701652e-01] [1.88567279e-01 3.31877899e-01 5.78701652e-01]] cellpar = Cell([[18.169905864809305, -1.6037002684170683e-11, 1.128088911700557e-15], [-9.08495293239078, 15.735600063304737, -2.512260175554833e-15], [6.662475140242455e-16, 7.745157984522432e-15, 11.13594112457485]]) forces = [[ 1.36105286e-28 1.58223021e-27 2.27492099e-12] [ 1.36105286e-28 1.58223021e-27 2.27492099e-12] [ 1.36105286e-28 1.58223021e-27 2.27492099e-12] [-1.36105286e-28 -1.58223021e-27 -2.27492099e-12] [-1.36105286e-28 -1.58223021e-27 -2.27492099e-12] [-1.36105286e-28 -1.58223021e-27 -2.27492099e-12] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.61367555e-45 -7.48552438e-45 -1.17892809e-14 -6.85099140e-30 -1.13568019e-30 -6.59966904e-46] energy per atom = 9.25185853854297e-18 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0