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 17:32:56 140.141634 25.114602 BFGS: 1 17:32:56 136.507193 24.481381 BFGS: 2 17:32:56 133.059395 23.861863 BFGS: 3 17:32:56 129.771335 23.256243 BFGS: 4 17:32:56 126.624345 22.664443 BFGS: 5 17:32:56 123.604820 22.086220 BFGS: 6 17:32:56 120.702417 21.521235 BFGS: 7 17:32:57 117.908962 20.969089 BFGS: 8 17:32:57 115.217774 20.429361 BFGS: 9 17:32:57 112.623233 19.901617 BFGS: 10 17:32:57 110.120494 19.385424 BFGS: 11 17:32:57 107.705296 18.880360 BFGS: 12 17:32:57 105.372715 18.418900 BFGS: 13 17:32:57 103.123106 17.979838 BFGS: 14 17:32:57 100.955669 17.553851 BFGS: 15 17:32:57 98.864261 17.170142 BFGS: 16 17:32:57 96.817138 16.797376 BFGS: 17 17:32:57 94.811518 16.430844 BFGS: 18 17:32:57 92.847592 16.070241 BFGS: 19 17:32:57 90.925314 15.715320 BFGS: 20 17:32:57 89.044468 15.365871 BFGS: 21 17:32:57 87.204725 15.021715 BFGS: 22 17:32:57 85.405675 14.682698 BFGS: 23 17:32:57 83.646859 14.348677 BFGS: 24 17:32:57 81.927780 14.019528 BFGS: 25 17:32:57 80.247879 13.695132 BFGS: 26 17:32:57 78.603870 13.374960 BFGS: 27 17:32:57 76.989186 13.057489 BFGS: 28 17:32:57 75.403357 12.742786 BFGS: 29 17:32:57 73.846022 12.430892 BFGS: 30 17:32:57 72.316896 12.121829 BFGS: 31 17:32:57 70.815753 11.815602 BFGS: 32 17:32:57 69.342407 11.512207 BFGS: 33 17:32:57 67.896702 11.211632 BFGS: 34 17:32:57 66.478029 10.948442 BFGS: 35 17:32:57 65.088246 10.741961 BFGS: 36 17:32:57 63.735621 10.541793 BFGS: 37 17:32:57 62.419848 10.347379 BFGS: 38 17:32:57 61.140387 10.158258 BFGS: 39 17:32:57 59.896537 9.974045 BFGS: 40 17:32:57 58.687486 9.794417 BFGS: 41 17:32:57 57.512356 9.619096 BFGS: 42 17:32:57 56.370228 9.447842 BFGS: 43 17:32:57 55.260162 9.280446 BFGS: 44 17:32:57 54.181217 9.116722 BFGS: 45 17:32:57 53.132458 8.956501 BFGS: 46 17:32:57 52.112964 8.799633 BFGS: 47 17:32:57 51.121834 8.645979 BFGS: 48 17:32:57 50.158192 8.495412 BFGS: 49 17:32:58 49.221185 8.347814 BFGS: 50 17:32:58 48.309988 8.203073 BFGS: 51 17:32:58 47.423804 8.061087 BFGS: 52 17:32:58 46.561862 7.921757 BFGS: 53 17:32:58 45.723419 7.784990 BFGS: 54 17:32:58 44.907758 7.650699 BFGS: 55 17:32:58 44.114189 7.518800 BFGS: 56 17:32:58 43.342045 7.389213 BFGS: 57 17:32:58 42.590688 7.261861 BFGS: 58 17:32:58 41.859498 7.136671 BFGS: 59 17:32:58 41.147882 7.013572 BFGS: 60 17:32:58 40.455267 6.892497 BFGS: 61 17:32:58 39.781102 6.773381 BFGS: 62 17:32:58 39.124855 6.656160 BFGS: 63 17:32:58 38.486015 6.540774 BFGS: 64 17:32:58 37.864088 6.427165 BFGS: 65 17:32:58 37.258599 6.315275 BFGS: 66 17:32:58 36.669090 6.205051 BFGS: 67 17:32:58 36.095119 6.096439 BFGS: 68 17:32:58 35.536261 5.989387 BFGS: 69 17:32:58 34.991067 5.926092 BFGS: 70 17:32:58 34.461332 5.864525 BFGS: 71 17:32:58 33.946294 5.803823 BFGS: 72 17:32:58 33.445190 5.744000 BFGS: 73 17:32:59 32.957323 5.685058 BFGS: 74 17:32:59 32.482051 5.626989 BFGS: 75 17:32:59 32.018779 5.569775 BFGS: 76 17:32:59 31.566956 5.513395 BFGS: 77 17:32:59 31.126070 5.457820 BFGS: 78 17:32:59 30.695640 5.403020 BFGS: 79 17:32:59 30.275218 5.348962 BFGS: 80 17:32:59 29.864385 5.295610 BFGS: 81 17:32:59 29.462746 5.242929 BFGS: 82 17:32:59 29.069931 5.190883 BFGS: 83 17:32:59 28.685592 5.139435 BFGS: 84 17:32:59 28.309401 5.088549 BFGS: 85 17:32:59 27.941050 5.038189 BFGS: 86 17:32:59 27.580248 4.988319 BFGS: 87 17:32:59 27.226720 4.938905 BFGS: 88 17:32:59 26.880209 4.889912 BFGS: 89 17:32:59 26.540471 4.841508 BFGS: 90 17:32:59 26.206462 4.813553 BFGS: 91 17:33:00 25.876831 4.785067 BFGS: 92 17:33:00 25.551412 4.756124 BFGS: 93 17:33:00 25.230059 4.726786 BFGS: 94 17:33:00 24.912645 4.697103 BFGS: 95 17:33:00 24.599053 4.667119 BFGS: 96 17:33:00 24.289180 4.636868 BFGS: 97 17:33:00 23.982933 4.606381 BFGS: 98 17:33:00 23.680226 4.575681 BFGS: 99 17:33:00 23.380982 4.544790 BFGS: 100 17:33:00 23.085129 4.513726 BFGS: 101 17:33:00 22.792329 4.482503 BFGS: 102 17:33:00 22.501481 4.451846 BFGS: 103 17:33:00 22.212597 4.421672 BFGS: 104 17:33:00 21.925686 4.391908 BFGS: 105 17:33:00 21.640756 4.362485 BFGS: 106 17:33:01 21.357814 4.333346 BFGS: 107 17:33:01 21.076867 4.304436 BFGS: 108 17:33:01 20.797922 4.275706 BFGS: 109 17:33:01 20.520984 4.247114 BFGS: 110 17:33:01 20.246058 4.218621 BFGS: 111 17:33:01 19.973150 4.190190 BFGS: 112 17:33:01 19.702265 4.161790 BFGS: 113 17:33:01 19.433409 4.133392 BFGS: 114 17:33:01 19.166587 4.104970 BFGS: 115 17:33:01 18.901805 4.076502 BFGS: 116 17:33:01 18.639069 4.047967 BFGS: 117 17:33:01 18.378387 4.019345 BFGS: 118 17:33:01 18.119764 3.990620 BFGS: 119 17:33:01 17.863211 3.961778 BFGS: 120 17:33:01 17.608733 3.932807 BFGS: 121 17:33:01 17.356342 3.903694 BFGS: 122 17:33:01 17.106046 3.874430 BFGS: 123 17:33:01 16.857856 3.845008 BFGS: 124 17:33:01 16.611783 3.815420 BFGS: 125 17:33:01 16.367837 3.785662 BFGS: 126 17:33:01 16.126030 3.755729 BFGS: 127 17:33:01 15.886376 3.725619 BFGS: 128 17:33:01 15.648885 3.695330 BFGS: 129 17:33:01 15.413571 3.664862 BFGS: 130 17:33:01 15.180448 3.634215 BFGS: 131 17:33:01 14.949527 3.603392 BFGS: 132 17:33:01 14.720822 3.572395 BFGS: 133 17:33:01 14.494345 3.541228 BFGS: 134 17:33:01 14.270111 3.509895 BFGS: 135 17:33:01 14.048129 3.478403 BFGS: 136 17:33:01 13.828413 3.446757 BFGS: 137 17:33:01 13.610974 3.414966 BFGS: 138 17:33:02 13.395821 3.383036 BFGS: 139 17:33:02 13.182966 3.350976 BFGS: 140 17:33:02 12.972416 3.318797 BFGS: 141 17:33:02 12.764179 3.286508 BFGS: 142 17:33:02 12.558262 3.254119 BFGS: 143 17:33:02 12.354670 3.221642 BFGS: 144 17:33:02 12.153407 3.189088 BFGS: 145 17:33:02 11.954476 3.156468 BFGS: 146 17:33:02 11.757878 3.123796 BFGS: 147 17:33:02 11.563612 3.091083 BFGS: 148 17:33:02 11.371677 3.058341 BFGS: 149 17:33:02 11.182069 3.025585 BFGS: 150 17:33:02 10.994783 2.992826 BFGS: 151 17:33:02 10.809811 2.960078 BFGS: 152 17:33:02 10.627146 2.927353 BFGS: 153 17:33:02 10.446778 2.894665 BFGS: 154 17:33:02 10.268694 2.862025 BFGS: 155 17:33:02 10.092882 2.829446 BFGS: 156 17:33:02 9.919327 2.796940 BFGS: 157 17:33:02 9.748012 2.764520 BFGS: 158 17:33:02 9.578920 2.732196 BFGS: 159 17:33:02 9.412032 2.699981 BFGS: 160 17:33:02 9.247329 2.667884 BFGS: 161 17:33:02 9.084788 2.635917 BFGS: 162 17:33:02 8.924389 2.604089 BFGS: 163 17:33:02 8.766107 2.572410 BFGS: 164 17:33:02 8.609918 2.540889 BFGS: 165 17:33:02 8.455799 2.509534 BFGS: 166 17:33:02 8.303725 2.478353 BFGS: 167 17:33:02 8.153668 2.447354 BFGS: 168 17:33:02 8.005604 2.416544 BFGS: 169 17:33:02 7.859506 2.385929 BFGS: 170 17:33:02 7.715348 2.355516 BFGS: 171 17:33:02 7.573102 2.325309 BFGS: 172 17:33:02 7.432744 2.295313 BFGS: 173 17:33:02 7.294245 2.265534 BFGS: 174 17:33:02 7.157579 2.235975 BFGS: 175 17:33:02 7.022722 2.206639 BFGS: 176 17:33:02 6.889646 2.177529 BFGS: 177 17:33:02 6.758327 2.148649 BFGS: 178 17:33:02 6.628739 2.120000 BFGS: 179 17:33:02 6.500858 2.091585 BFGS: 180 17:33:02 6.374661 2.063404 BFGS: 181 17:33:02 6.250124 2.035459 BFGS: 182 17:33:03 6.127224 2.007750 BFGS: 183 17:33:03 6.005938 1.980279 BFGS: 184 17:33:03 5.886247 1.953045 BFGS: 185 17:33:03 5.768127 1.926048 BFGS: 186 17:33:03 5.651561 1.899287 BFGS: 187 17:33:03 5.536527 1.872763 BFGS: 188 17:33:03 5.423006 1.846475 BFGS: 189 17:33:03 5.310982 1.820421 BFGS: 190 17:33:03 5.200435 1.794600 BFGS: 191 17:33:03 5.091350 1.769011 BFGS: 192 17:33:03 4.983710 1.743652 BFGS: 193 17:33:03 4.877498 1.718523 BFGS: 194 17:33:03 4.772701 1.693621 BFGS: 195 17:33:03 4.669304 1.668943 BFGS: 196 17:33:03 4.567292 1.644490 BFGS: 197 17:33:03 4.466652 1.620258 BFGS: 198 17:33:03 4.367372 1.596245 BFGS: 199 17:33:03 4.269438 1.572449 BFGS: 200 17:33:03 4.172840 1.548868 BFGS: 201 17:33:03 4.077566 1.525501 BFGS: 202 17:33:03 3.983604 1.502343 BFGS: 203 17:33:03 3.890945 1.479395 BFGS: 204 17:33:03 3.799577 1.456652 BFGS: 205 17:33:03 3.709492 1.434112 BFGS: 206 17:33:03 3.620679 1.411775 BFGS: 207 17:33:03 3.533130 1.389636 BFGS: 208 17:33:03 3.446835 1.367694 BFGS: 209 17:33:03 3.361786 1.345947 BFGS: 210 17:33:03 3.277975 1.324391 BFGS: 211 17:33:03 3.195393 1.303026 BFGS: 212 17:33:03 3.114033 1.281848 BFGS: 213 17:33:03 3.033887 1.260856 BFGS: 214 17:33:03 2.954947 1.240047 BFGS: 215 17:33:03 2.877206 1.219419 BFGS: 216 17:33:03 2.800658 1.198970 BFGS: 217 17:33:03 2.725294 1.178698 BFGS: 218 17:33:04 2.651108 1.158600 BFGS: 219 17:33:04 2.578094 1.138675 BFGS: 220 17:33:04 2.506244 1.118920 BFGS: 221 17:33:04 2.435553 1.099334 BFGS: 222 17:33:04 2.366013 1.079914 BFGS: 223 17:33:04 2.297618 1.060659 BFGS: 224 17:33:04 2.230362 1.041567 BFGS: 225 17:33:04 2.164239 1.022635 BFGS: 226 17:33:04 2.099242 1.003862 BFGS: 227 17:33:04 2.035365 0.985246 BFGS: 228 17:33:04 1.972602 0.966786 BFGS: 229 17:33:04 1.910947 0.948479 BFGS: 230 17:33:04 1.850395 0.930324 BFGS: 231 17:33:04 1.790938 0.912319 BFGS: 232 17:33:04 1.732571 0.894462 BFGS: 233 17:33:04 1.675287 0.876752 BFGS: 234 17:33:04 1.619082 0.859187 BFGS: 235 17:33:04 1.563949 0.841766 BFGS: 236 17:33:04 1.509882 0.824487 BFGS: 237 17:33:04 1.456875 0.807348 BFGS: 238 17:33:04 1.404923 0.790348 BFGS: 239 17:33:04 1.354018 0.773486 BFGS: 240 17:33:04 1.304157 0.756759 BFGS: 241 17:33:04 1.255331 0.740167 BFGS: 242 17:33:04 1.207537 0.723709 BFGS: 243 17:33:04 1.160768 0.707382 BFGS: 244 17:33:04 1.115017 0.691185 BFGS: 245 17:33:04 1.070280 0.675117 BFGS: 246 17:33:04 1.026550 0.659177 BFGS: 247 17:33:04 0.983822 0.643364 BFGS: 248 17:33:04 0.942089 0.627675 BFGS: 249 17:33:04 0.901346 0.612111 BFGS: 250 17:33:04 0.861588 0.596669 BFGS: 251 17:33:04 0.822808 0.581348 BFGS: 252 17:33:04 0.785000 0.566147 BFGS: 253 17:33:04 0.748160 0.551066 BFGS: 254 17:33:04 0.712280 0.536102 BFGS: 255 17:33:04 0.677356 0.521255 BFGS: 256 17:33:04 0.643381 0.506523 BFGS: 257 17:33:04 0.610351 0.491906 BFGS: 258 17:33:04 0.578258 0.477402 BFGS: 259 17:33:04 0.547098 0.463010 BFGS: 260 17:33:04 0.516866 0.448729 BFGS: 261 17:33:04 0.487554 0.434558 BFGS: 262 17:33:04 0.459158 0.420496 BFGS: 263 17:33:05 0.431673 0.406542 BFGS: 264 17:33:05 0.405091 0.392694 BFGS: 265 17:33:05 0.379409 0.378953 BFGS: 266 17:33:05 0.354621 0.365316 BFGS: 267 17:33:05 0.330720 0.351783 BFGS: 268 17:33:05 0.307702 0.338353 BFGS: 269 17:33:05 0.285560 0.325025 BFGS: 270 17:33:05 0.264291 0.311798 BFGS: 271 17:33:05 0.243887 0.298671 BFGS: 272 17:33:05 0.224344 0.285643 BFGS: 273 17:33:05 0.205657 0.272713 BFGS: 274 17:33:05 0.187820 0.259881 BFGS: 275 17:33:05 0.170827 0.247144 BFGS: 276 17:33:05 0.154674 0.234503 BFGS: 277 17:33:05 0.139356 0.221957 BFGS: 278 17:33:05 0.124866 0.209505 BFGS: 279 17:33:05 0.111200 0.197145 BFGS: 280 17:33:05 0.098353 0.184877 BFGS: 281 17:33:05 0.086319 0.172700 BFGS: 282 17:33:05 0.075094 0.160614 BFGS: 283 17:33:05 0.064672 0.148617 BFGS: 284 17:33:05 0.055048 0.136709 BFGS: 285 17:33:05 0.046218 0.124889 BFGS: 286 17:33:05 0.038175 0.113156 BFGS: 287 17:33:05 0.030916 0.101509 BFGS: 288 17:33:05 0.024435 0.089948 BFGS: 289 17:33:05 0.018728 0.078472 BFGS: 290 17:33:05 0.013788 0.067079 BFGS: 291 17:33:05 0.009612 0.055770 BFGS: 292 17:33:05 0.006195 0.044543 BFGS: 293 17:33:05 0.003532 0.033399 BFGS: 294 17:33:05 0.001617 0.022335 BFGS: 295 17:33:05 0.000446 0.011351 BFGS: 296 17:33:05 0.000014 0.002905 BFGS: 297 17:33:05 0.000009 0.002345 BFGS: 298 17:33:05 0.000004 0.001543 BFGS: 299 17:33:05 0.000000 0.000001 BFGS: 300 17:33:05 -0.000000 0.000000 Minimization converged after 300 steps. Maximum force component: 1.1112254551351358e-10 eV/Angstrom Maximum stress component: 1.834371291369554e-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 0.00000000e+00] [2.49951092e-01 2.49951092e-01 2.23907264e-33] [2.49951092e-01 7.50048908e-01 0.00000000e+00] [7.50048908e-01 2.49951092e-01 1.67930448e-33] [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([[11.002152392606467, 5.558194999601408e-35, -2.070694609366417e-31], [-1.556701365332655e-36, 11.002152392606469, 1.9257438770008181e-16], [1.3553481475481388e-33, 1.677204360512407e-16, 11.009872058373352]]) forces = [[-1.11122546e-10 -1.11122546e-10 -1.94501543e-27] [ 1.11122546e-10 1.11122546e-10 1.94501543e-27] [ 1.11122546e-10 -1.11122546e-10 -1.94501543e-27] [-1.11122546e-10 1.11122546e-10 1.94501543e-27] [-1.11122546e-10 -1.11122546e-10 -1.94501543e-27] [ 1.11122546e-10 1.11122546e-10 1.94501543e-27] [ 1.11122546e-10 -1.11122546e-10 -1.94501543e-27] [-1.11122546e-10 1.11122546e-10 1.94501543e-27]] stress = [-1.83437129e-12 -1.83437129e-12 -9.40403715e-46 3.64127836e-29 2.25816587e-46 2.06103502e-62] energy per atom = -2.220446049250313e-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.