element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 05:13:42 140.141634 25.114602 BFGS: 1 05:13:42 136.507193 24.481381 BFGS: 2 05:13:42 133.059395 23.861863 BFGS: 3 05:13:42 129.771335 23.256243 BFGS: 4 05:13:42 126.624345 22.664443 BFGS: 5 05:13:42 123.604820 22.086220 BFGS: 6 05:13:43 120.702417 21.521235 BFGS: 7 05:13:43 117.908962 20.969089 BFGS: 8 05:13:43 115.217774 20.429361 BFGS: 9 05:13:43 112.623233 19.901617 BFGS: 10 05:13:43 110.120494 19.385424 BFGS: 11 05:13:43 107.705296 18.880360 BFGS: 12 05:13:43 105.372715 18.418900 BFGS: 13 05:13:43 103.123106 17.979838 BFGS: 14 05:13:44 100.955669 17.553851 BFGS: 15 05:13:44 98.864261 17.170142 BFGS: 16 05:13:44 96.817138 16.797376 BFGS: 17 05:13:44 94.811518 16.430844 BFGS: 18 05:13:44 92.847592 16.070241 BFGS: 19 05:13:44 90.925314 15.715320 BFGS: 20 05:13:44 89.044468 15.365871 BFGS: 21 05:13:45 87.204725 15.021715 BFGS: 22 05:13:45 85.405675 14.682698 BFGS: 23 05:13:45 83.646859 14.348677 BFGS: 24 05:13:45 81.927780 14.019528 BFGS: 25 05:13:45 80.247879 13.695132 BFGS: 26 05:13:45 78.603870 13.374960 BFGS: 27 05:13:45 76.989186 13.057489 BFGS: 28 05:13:46 75.403357 12.742786 BFGS: 29 05:13:46 73.846022 12.430892 BFGS: 30 05:13:46 72.316896 12.121829 BFGS: 31 05:13:46 70.815753 11.815602 BFGS: 32 05:13:46 69.342407 11.512207 BFGS: 33 05:13:46 67.896702 11.211632 BFGS: 34 05:13:46 66.478029 10.948442 BFGS: 35 05:13:46 65.088246 10.741961 BFGS: 36 05:13:47 63.735621 10.541793 BFGS: 37 05:13:47 62.419848 10.347379 BFGS: 38 05:13:47 61.140387 10.158258 BFGS: 39 05:13:47 59.896537 9.974045 BFGS: 40 05:13:47 58.687486 9.794417 BFGS: 41 05:13:47 57.512356 9.619096 BFGS: 42 05:13:47 56.370228 9.447842 BFGS: 43 05:13:48 55.260162 9.280446 BFGS: 44 05:13:48 54.181217 9.116722 BFGS: 45 05:13:48 53.132458 8.956501 BFGS: 46 05:13:48 52.112964 8.799633 BFGS: 47 05:13:48 51.121834 8.645979 BFGS: 48 05:13:48 50.158192 8.495412 BFGS: 49 05:13:48 49.221185 8.347814 BFGS: 50 05:13:48 48.309988 8.203073 BFGS: 51 05:13:48 47.423804 8.061087 BFGS: 52 05:13:48 46.561862 7.921757 BFGS: 53 05:13:49 45.723419 7.784990 BFGS: 54 05:13:49 44.907758 7.650699 BFGS: 55 05:13:49 44.114189 7.518800 BFGS: 56 05:13:49 43.342045 7.389213 BFGS: 57 05:13:49 42.590688 7.261861 BFGS: 58 05:13:49 41.859498 7.136671 BFGS: 59 05:13:49 41.147882 7.013572 BFGS: 60 05:13:49 40.455267 6.892497 BFGS: 61 05:13:49 39.781102 6.773381 BFGS: 62 05:13:50 39.124855 6.656160 BFGS: 63 05:13:50 38.486015 6.540774 BFGS: 64 05:13:50 37.864088 6.427165 BFGS: 65 05:13:50 37.258599 6.315275 BFGS: 66 05:13:50 36.669090 6.205051 BFGS: 67 05:13:50 36.095119 6.096439 BFGS: 68 05:13:50 35.536261 5.989387 BFGS: 69 05:13:50 34.991067 5.926092 BFGS: 70 05:13:50 34.461332 5.864525 BFGS: 71 05:13:50 33.946294 5.803823 BFGS: 72 05:13:50 33.445190 5.744000 BFGS: 73 05:13:51 32.957323 5.685058 BFGS: 74 05:13:51 32.482051 5.626989 BFGS: 75 05:13:51 32.018779 5.569775 BFGS: 76 05:13:51 31.566956 5.513395 BFGS: 77 05:13:51 31.126070 5.457820 BFGS: 78 05:13:51 30.695640 5.403020 BFGS: 79 05:13:51 30.275218 5.348962 BFGS: 80 05:13:51 29.864385 5.295610 BFGS: 81 05:13:51 29.462746 5.242929 BFGS: 82 05:13:51 29.069931 5.190883 BFGS: 83 05:13:51 28.685592 5.139435 BFGS: 84 05:13:52 28.309401 5.088549 BFGS: 85 05:13:52 27.941050 5.038189 BFGS: 86 05:13:52 27.580248 4.988319 BFGS: 87 05:13:52 27.226720 4.938905 BFGS: 88 05:13:52 26.880209 4.889912 BFGS: 89 05:13:52 26.540471 4.841508 BFGS: 90 05:13:52 26.206462 4.813553 BFGS: 91 05:13:52 25.876831 4.785067 BFGS: 92 05:13:52 25.551412 4.756124 BFGS: 93 05:13:52 25.230059 4.726786 BFGS: 94 05:13:53 24.912645 4.697103 BFGS: 95 05:13:53 24.599053 4.667119 BFGS: 96 05:13:53 24.289180 4.636868 BFGS: 97 05:13:53 23.982933 4.606381 BFGS: 98 05:13:53 23.680226 4.575681 BFGS: 99 05:13:53 23.380982 4.544790 BFGS: 100 05:13:53 23.085129 4.513726 BFGS: 101 05:13:53 22.792329 4.482503 BFGS: 102 05:13:53 22.501481 4.451846 BFGS: 103 05:13:53 22.212597 4.421672 BFGS: 104 05:13:53 21.925686 4.391908 BFGS: 105 05:13:54 21.640756 4.362485 BFGS: 106 05:13:54 21.357814 4.333346 BFGS: 107 05:13:54 21.076867 4.304436 BFGS: 108 05:13:54 20.797922 4.275706 BFGS: 109 05:13:54 20.520984 4.247114 BFGS: 110 05:13:54 20.246058 4.218621 BFGS: 111 05:13:54 19.973150 4.190190 BFGS: 112 05:13:54 19.702265 4.161790 BFGS: 113 05:13:54 19.433409 4.133392 BFGS: 114 05:13:54 19.166587 4.104970 BFGS: 115 05:13:54 18.901805 4.076502 BFGS: 116 05:13:55 18.639069 4.047967 BFGS: 117 05:13:55 18.378387 4.019345 BFGS: 118 05:13:55 18.119764 3.990620 BFGS: 119 05:13:55 17.863211 3.961778 BFGS: 120 05:13:55 17.608733 3.932807 BFGS: 121 05:13:55 17.356342 3.903694 BFGS: 122 05:13:55 17.106046 3.874430 BFGS: 123 05:13:55 16.857856 3.845008 BFGS: 124 05:13:55 16.611783 3.815420 BFGS: 125 05:13:55 16.367837 3.785662 BFGS: 126 05:13:55 16.126030 3.755729 BFGS: 127 05:13:55 15.886376 3.725619 BFGS: 128 05:13:55 15.648885 3.695330 BFGS: 129 05:13:56 15.413571 3.664862 BFGS: 130 05:13:56 15.180448 3.634215 BFGS: 131 05:13:56 14.949527 3.603392 BFGS: 132 05:13:56 14.720822 3.572395 BFGS: 133 05:13:56 14.494345 3.541228 BFGS: 134 05:13:56 14.270111 3.509895 BFGS: 135 05:13:56 14.048129 3.478403 BFGS: 136 05:13:56 13.828413 3.446757 BFGS: 137 05:13:56 13.610974 3.414966 BFGS: 138 05:13:56 13.395821 3.383036 BFGS: 139 05:13:56 13.182966 3.350976 BFGS: 140 05:13:57 12.972416 3.318797 BFGS: 141 05:13:57 12.764179 3.286508 BFGS: 142 05:13:57 12.558262 3.254119 BFGS: 143 05:13:57 12.354670 3.221642 BFGS: 144 05:13:57 12.153407 3.189088 BFGS: 145 05:13:57 11.954476 3.156468 BFGS: 146 05:13:57 11.757878 3.123796 BFGS: 147 05:13:57 11.563612 3.091083 BFGS: 148 05:13:57 11.371677 3.058341 BFGS: 149 05:13:58 11.182069 3.025585 BFGS: 150 05:13:58 10.994783 2.992826 BFGS: 151 05:13:58 10.809811 2.960078 BFGS: 152 05:13:58 10.627146 2.927353 BFGS: 153 05:13:58 10.446778 2.894665 BFGS: 154 05:13:58 10.268694 2.862025 BFGS: 155 05:13:58 10.092882 2.829446 BFGS: 156 05:13:58 9.919327 2.796940 BFGS: 157 05:13:58 9.748012 2.764520 BFGS: 158 05:13:58 9.578920 2.732196 BFGS: 159 05:13:59 9.412032 2.699981 BFGS: 160 05:13:59 9.247329 2.667884 BFGS: 161 05:13:59 9.084788 2.635917 BFGS: 162 05:13:59 8.924389 2.604089 BFGS: 163 05:13:59 8.766107 2.572410 BFGS: 164 05:13:59 8.609918 2.540889 BFGS: 165 05:13:59 8.455799 2.509534 BFGS: 166 05:13:59 8.303725 2.478353 BFGS: 167 05:13:59 8.153668 2.447354 BFGS: 168 05:13:59 8.005604 2.416544 BFGS: 169 05:14:00 7.859506 2.385929 BFGS: 170 05:14:00 7.715348 2.355516 BFGS: 171 05:14:00 7.573102 2.325309 BFGS: 172 05:14:00 7.432744 2.295313 BFGS: 173 05:14:00 7.294245 2.265534 BFGS: 174 05:14:00 7.157579 2.235975 BFGS: 175 05:14:00 7.022722 2.206639 BFGS: 176 05:14:00 6.889646 2.177529 BFGS: 177 05:14:00 6.758327 2.148649 BFGS: 178 05:14:00 6.628739 2.120000 BFGS: 179 05:14:01 6.500858 2.091585 BFGS: 180 05:14:01 6.374661 2.063404 BFGS: 181 05:14:01 6.250124 2.035459 BFGS: 182 05:14:01 6.127224 2.007750 BFGS: 183 05:14:01 6.005938 1.980279 BFGS: 184 05:14:01 5.886247 1.953045 BFGS: 185 05:14:01 5.768127 1.926048 BFGS: 186 05:14:01 5.651561 1.899287 BFGS: 187 05:14:01 5.536527 1.872763 BFGS: 188 05:14:01 5.423006 1.846475 BFGS: 189 05:14:02 5.310982 1.820421 BFGS: 190 05:14:02 5.200435 1.794600 BFGS: 191 05:14:02 5.091350 1.769011 BFGS: 192 05:14:02 4.983710 1.743652 BFGS: 193 05:14:02 4.877498 1.718523 BFGS: 194 05:14:02 4.772701 1.693621 BFGS: 195 05:14:02 4.669304 1.668943 BFGS: 196 05:14:02 4.567292 1.644490 BFGS: 197 05:14:02 4.466652 1.620258 BFGS: 198 05:14:03 4.367372 1.596245 BFGS: 199 05:14:03 4.269438 1.572449 BFGS: 200 05:14:03 4.172840 1.548868 BFGS: 201 05:14:03 4.077566 1.525501 BFGS: 202 05:14:03 3.983604 1.502343 BFGS: 203 05:14:03 3.890945 1.479395 BFGS: 204 05:14:03 3.799577 1.456652 BFGS: 205 05:14:03 3.709492 1.434112 BFGS: 206 05:14:03 3.620679 1.411775 BFGS: 207 05:14:03 3.533130 1.389636 BFGS: 208 05:14:04 3.446835 1.367694 BFGS: 209 05:14:04 3.361786 1.345947 BFGS: 210 05:14:04 3.277975 1.324391 BFGS: 211 05:14:04 3.195393 1.303026 BFGS: 212 05:14:04 3.114033 1.281848 BFGS: 213 05:14:04 3.033887 1.260856 BFGS: 214 05:14:04 2.954947 1.240047 BFGS: 215 05:14:04 2.877206 1.219419 BFGS: 216 05:14:04 2.800658 1.198970 BFGS: 217 05:14:04 2.725294 1.178698 BFGS: 218 05:14:04 2.651108 1.158600 BFGS: 219 05:14:05 2.578094 1.138675 BFGS: 220 05:14:05 2.506244 1.118920 BFGS: 221 05:14:05 2.435553 1.099334 BFGS: 222 05:14:05 2.366013 1.079914 BFGS: 223 05:14:05 2.297618 1.060659 BFGS: 224 05:14:05 2.230362 1.041567 BFGS: 225 05:14:05 2.164239 1.022635 BFGS: 226 05:14:05 2.099242 1.003862 BFGS: 227 05:14:05 2.035365 0.985246 BFGS: 228 05:14:05 1.972602 0.966786 BFGS: 229 05:14:05 1.910947 0.948479 BFGS: 230 05:14:05 1.850395 0.930324 BFGS: 231 05:14:06 1.790938 0.912319 BFGS: 232 05:14:06 1.732571 0.894462 BFGS: 233 05:14:06 1.675287 0.876752 BFGS: 234 05:14:06 1.619082 0.859187 BFGS: 235 05:14:06 1.563949 0.841766 BFGS: 236 05:14:06 1.509882 0.824487 BFGS: 237 05:14:06 1.456875 0.807348 BFGS: 238 05:14:06 1.404923 0.790348 BFGS: 239 05:14:06 1.354018 0.773486 BFGS: 240 05:14:07 1.304157 0.756759 BFGS: 241 05:14:07 1.255331 0.740167 BFGS: 242 05:14:07 1.207537 0.723709 BFGS: 243 05:14:07 1.160768 0.707382 BFGS: 244 05:14:07 1.115017 0.691185 BFGS: 245 05:14:07 1.070280 0.675117 BFGS: 246 05:14:07 1.026550 0.659177 BFGS: 247 05:14:07 0.983822 0.643364 BFGS: 248 05:14:07 0.942089 0.627675 BFGS: 249 05:14:07 0.901346 0.612111 BFGS: 250 05:14:07 0.861588 0.596669 BFGS: 251 05:14:08 0.822808 0.581348 BFGS: 252 05:14:08 0.785000 0.566147 BFGS: 253 05:14:08 0.748160 0.551066 BFGS: 254 05:14:08 0.712280 0.536102 BFGS: 255 05:14:08 0.677356 0.521255 BFGS: 256 05:14:08 0.643381 0.506523 BFGS: 257 05:14:08 0.610351 0.491906 BFGS: 258 05:14:08 0.578258 0.477402 BFGS: 259 05:14:08 0.547098 0.463010 BFGS: 260 05:14:08 0.516866 0.448729 BFGS: 261 05:14:08 0.487554 0.434558 BFGS: 262 05:14:09 0.459158 0.420496 BFGS: 263 05:14:09 0.431673 0.406542 BFGS: 264 05:14:09 0.405091 0.392694 BFGS: 265 05:14:09 0.379409 0.378953 BFGS: 266 05:14:09 0.354621 0.365316 BFGS: 267 05:14:09 0.330720 0.351783 BFGS: 268 05:14:09 0.307702 0.338353 BFGS: 269 05:14:09 0.285560 0.325025 BFGS: 270 05:14:09 0.264291 0.311798 BFGS: 271 05:14:09 0.243887 0.298671 BFGS: 272 05:14:10 0.224344 0.285643 BFGS: 273 05:14:10 0.205657 0.272713 BFGS: 274 05:14:10 0.187820 0.259881 BFGS: 275 05:14:10 0.170827 0.247144 BFGS: 276 05:14:10 0.154674 0.234503 BFGS: 277 05:14:10 0.139356 0.221957 BFGS: 278 05:14:10 0.124866 0.209505 BFGS: 279 05:14:10 0.111200 0.197145 BFGS: 280 05:14:10 0.098353 0.184877 BFGS: 281 05:14:10 0.086319 0.172700 BFGS: 282 05:14:10 0.075094 0.160614 BFGS: 283 05:14:10 0.064672 0.148617 BFGS: 284 05:14:10 0.055048 0.136709 BFGS: 285 05:14:10 0.046218 0.124889 BFGS: 286 05:14:10 0.038175 0.113156 BFGS: 287 05:14:11 0.030916 0.101509 BFGS: 288 05:14:11 0.024435 0.089948 BFGS: 289 05:14:11 0.018728 0.078472 BFGS: 290 05:14:11 0.013788 0.067079 BFGS: 291 05:14:11 0.009612 0.055770 BFGS: 292 05:14:11 0.006195 0.044543 BFGS: 293 05:14:11 0.003532 0.033399 BFGS: 294 05:14:11 0.001617 0.022335 BFGS: 295 05:14:11 0.000446 0.011351 BFGS: 296 05:14:12 0.000014 0.002905 BFGS: 297 05:14:12 0.000009 0.002345 BFGS: 298 05:14:12 0.000004 0.001543 BFGS: 299 05:14:12 0.000000 0.000001 BFGS: 300 05:14:12 -0.000000 0.000000 Minimization converged after 300 steps. Maximum force component: 1.1112256569938679e-10 eV/Angstrom Maximum stress component: 1.834371624590295e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.50048908e-01 7.50048908e-01 1.90321174e-32] [2.49951092e-01 2.49951092e-01 0.00000000e+00] [2.49951092e-01 7.50048908e-01 2.01516538e-32] [7.50048908e-01 2.49951092e-01 0.00000000e+00] [2.50048908e-01 2.50048908e-01 5.00000000e-01] [7.49951092e-01 7.49951092e-01 5.00000000e-01] [7.49951092e-01 2.50048908e-01 5.00000000e-01] [2.50048908e-01 7.49951092e-01 5.00000000e-01]] cellpar = Cell([[11.00215239260612, -9.733309244170314e-37, 6.5993939127448595e-31], [2.611688063661595e-35, 11.00215239260612, 5.464729810119847e-17], [-1.8179356048998244e-31, 1.1735913973305334e-16, 11.009872058376715]]) forces = [[-1.11122566e-10 -1.11122566e-10 -5.51941816e-28] [ 1.11122566e-10 1.11122566e-10 5.51941816e-28] [ 1.11122566e-10 -1.11122566e-10 -5.51941816e-28] [-1.11122566e-10 1.11122566e-10 5.51941816e-28] [-1.11122566e-10 -1.11122566e-10 -5.51941816e-28] [ 1.11122566e-10 1.11122566e-10 5.51941816e-28] [ 1.11122566e-10 -1.11122566e-10 -5.51941816e-28] [-1.11122566e-10 1.11122566e-10 5.51941816e-28]] stress = [-1.83437162e-12 -1.83437162e-12 -8.32135629e-44 7.74552816e-29 -3.32503960e-44 -5.99123569e-60] energy per atom = -7.771561172376096e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI8_139_h, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.