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 17:20:34 140.141634 25.1146 BFGS: 1 17:20:34 136.507193 24.4814 BFGS: 2 17:20:34 133.059395 23.8619 BFGS: 3 17:20:34 129.771335 23.2562 BFGS: 4 17:20:34 126.624345 22.6644 BFGS: 5 17:20:34 123.604820 22.0862 BFGS: 6 17:20:34 120.702417 21.5212 BFGS: 7 17:20:34 117.908962 20.9691 BFGS: 8 17:20:34 115.217774 20.4294 BFGS: 9 17:20:34 112.623233 19.9016 BFGS: 10 17:20:34 110.120494 19.3854 BFGS: 11 17:20:34 107.705296 18.8804 BFGS: 12 17:20:34 105.372715 18.4189 BFGS: 13 17:20:34 103.123106 17.9798 BFGS: 14 17:20:34 100.955669 17.5539 BFGS: 15 17:20:34 98.864261 17.1701 BFGS: 16 17:20:34 96.817138 16.7974 BFGS: 17 17:20:34 94.811518 16.4308 BFGS: 18 17:20:34 92.847592 16.0702 BFGS: 19 17:20:34 90.925314 15.7153 BFGS: 20 17:20:34 89.044468 15.3659 BFGS: 21 17:20:34 87.204725 15.0217 BFGS: 22 17:20:34 85.405675 14.6827 BFGS: 23 17:20:34 83.646859 14.3487 BFGS: 24 17:20:34 81.927780 14.0195 BFGS: 25 17:20:34 80.247879 13.6951 BFGS: 26 17:20:34 78.603870 13.3750 BFGS: 27 17:20:34 76.989186 13.0575 BFGS: 28 17:20:34 75.403357 12.7428 BFGS: 29 17:20:34 73.846022 12.4309 BFGS: 30 17:20:34 72.316896 12.1218 BFGS: 31 17:20:34 70.815753 11.8156 BFGS: 32 17:20:34 69.342407 11.5122 BFGS: 33 17:20:34 67.896702 11.2116 BFGS: 34 17:20:34 66.478029 10.9484 BFGS: 35 17:20:34 65.088246 10.7420 BFGS: 36 17:20:34 63.735621 10.5418 BFGS: 37 17:20:34 62.419848 10.3474 BFGS: 38 17:20:34 61.140387 10.1583 BFGS: 39 17:20:34 59.896537 9.9740 BFGS: 40 17:20:34 58.687486 9.7944 BFGS: 41 17:20:34 57.512356 9.6191 BFGS: 42 17:20:34 56.370228 9.4478 BFGS: 43 17:20:34 55.260162 9.2804 BFGS: 44 17:20:34 54.181217 9.1167 BFGS: 45 17:20:34 53.132458 8.9565 BFGS: 46 17:20:34 52.112964 8.7996 BFGS: 47 17:20:34 51.121834 8.6460 BFGS: 48 17:20:34 50.158192 8.4954 BFGS: 49 17:20:34 49.221185 8.3478 BFGS: 50 17:20:34 48.309988 8.2031 BFGS: 51 17:20:34 47.423804 8.0611 BFGS: 52 17:20:34 46.561862 7.9218 BFGS: 53 17:20:34 45.723419 7.7850 BFGS: 54 17:20:34 44.907758 7.6507 BFGS: 55 17:20:34 44.114189 7.5188 BFGS: 56 17:20:34 43.342045 7.3892 BFGS: 57 17:20:34 42.590688 7.2619 BFGS: 58 17:20:34 41.859498 7.1367 BFGS: 59 17:20:34 41.147882 7.0136 BFGS: 60 17:20:34 40.455267 6.8925 BFGS: 61 17:20:34 39.781102 6.7734 BFGS: 62 17:20:34 39.124855 6.6562 BFGS: 63 17:20:34 38.486015 6.5408 BFGS: 64 17:20:34 37.864088 6.4272 BFGS: 65 17:20:34 37.258599 6.3153 BFGS: 66 17:20:34 36.669090 6.2051 BFGS: 67 17:20:34 36.095119 6.0964 BFGS: 68 17:20:34 35.536261 5.9894 BFGS: 69 17:20:34 34.991067 5.9261 BFGS: 70 17:20:34 34.461332 5.8645 BFGS: 71 17:20:34 33.946294 5.8038 BFGS: 72 17:20:34 33.445190 5.7440 BFGS: 73 17:20:34 32.957323 5.6851 BFGS: 74 17:20:34 32.482051 5.6270 BFGS: 75 17:20:34 32.018779 5.5698 BFGS: 76 17:20:35 31.566956 5.5134 BFGS: 77 17:20:35 31.126070 5.4578 BFGS: 78 17:20:35 30.695640 5.4030 BFGS: 79 17:20:35 30.275218 5.3490 BFGS: 80 17:20:35 29.864385 5.2956 BFGS: 81 17:20:35 29.462746 5.2429 BFGS: 82 17:20:35 29.069931 5.1909 BFGS: 83 17:20:35 28.685592 5.1394 BFGS: 84 17:20:35 28.309401 5.0885 BFGS: 85 17:20:35 27.941050 5.0382 BFGS: 86 17:20:35 27.580248 4.9883 BFGS: 87 17:20:35 27.226720 4.9389 BFGS: 88 17:20:35 26.880209 4.8899 BFGS: 89 17:20:35 26.540471 4.8415 BFGS: 90 17:20:35 26.206462 4.8136 BFGS: 91 17:20:35 25.876831 4.7851 BFGS: 92 17:20:35 25.551412 4.7561 BFGS: 93 17:20:35 25.230059 4.7268 BFGS: 94 17:20:35 24.912645 4.6971 BFGS: 95 17:20:35 24.599053 4.6671 BFGS: 96 17:20:35 24.289180 4.6369 BFGS: 97 17:20:35 23.982933 4.6064 BFGS: 98 17:20:35 23.680226 4.5757 BFGS: 99 17:20:35 23.380982 4.5448 BFGS: 100 17:20:35 23.085129 4.5137 BFGS: 101 17:20:35 22.792329 4.4825 BFGS: 102 17:20:35 22.501481 4.4518 BFGS: 103 17:20:35 22.212597 4.4217 BFGS: 104 17:20:35 21.925686 4.3919 BFGS: 105 17:20:35 21.640756 4.3625 BFGS: 106 17:20:35 21.357814 4.3333 BFGS: 107 17:20:35 21.076867 4.3044 BFGS: 108 17:20:35 20.797922 4.2757 BFGS: 109 17:20:35 20.520984 4.2471 BFGS: 110 17:20:35 20.246058 4.2186 BFGS: 111 17:20:35 19.973150 4.1902 BFGS: 112 17:20:35 19.702265 4.1618 BFGS: 113 17:20:35 19.433409 4.1334 BFGS: 114 17:20:35 19.166587 4.1050 BFGS: 115 17:20:35 18.901805 4.0765 BFGS: 116 17:20:35 18.639069 4.0480 BFGS: 117 17:20:35 18.378387 4.0193 BFGS: 118 17:20:35 18.119764 3.9906 BFGS: 119 17:20:35 17.863211 3.9618 BFGS: 120 17:20:35 17.608733 3.9328 BFGS: 121 17:20:35 17.356342 3.9037 BFGS: 122 17:20:35 17.106046 3.8744 BFGS: 123 17:20:35 16.857856 3.8450 BFGS: 124 17:20:35 16.611783 3.8154 BFGS: 125 17:20:35 16.367837 3.7857 BFGS: 126 17:20:35 16.126030 3.7557 BFGS: 127 17:20:35 15.886376 3.7256 BFGS: 128 17:20:35 15.648885 3.6953 BFGS: 129 17:20:35 15.413571 3.6649 BFGS: 130 17:20:35 15.180448 3.6342 BFGS: 131 17:20:35 14.949527 3.6034 BFGS: 132 17:20:35 14.720822 3.5724 BFGS: 133 17:20:35 14.494345 3.5412 BFGS: 134 17:20:35 14.270111 3.5099 BFGS: 135 17:20:35 14.048129 3.4784 BFGS: 136 17:20:35 13.828413 3.4468 BFGS: 137 17:20:35 13.610974 3.4150 BFGS: 138 17:20:35 13.395821 3.3830 BFGS: 139 17:20:35 13.182966 3.3510 BFGS: 140 17:20:35 12.972416 3.3188 BFGS: 141 17:20:35 12.764179 3.2865 BFGS: 142 17:20:35 12.558262 3.2541 BFGS: 143 17:20:35 12.354670 3.2216 BFGS: 144 17:20:35 12.153407 3.1891 BFGS: 145 17:20:35 11.954476 3.1565 BFGS: 146 17:20:35 11.757878 3.1238 BFGS: 147 17:20:35 11.563612 3.0911 BFGS: 148 17:20:35 11.371677 3.0583 BFGS: 149 17:20:35 11.182069 3.0256 BFGS: 150 17:20:35 10.994783 2.9928 BFGS: 151 17:20:35 10.809811 2.9601 BFGS: 152 17:20:35 10.627146 2.9274 BFGS: 153 17:20:35 10.446778 2.8947 BFGS: 154 17:20:35 10.268694 2.8620 BFGS: 155 17:20:35 10.092882 2.8294 BFGS: 156 17:20:35 9.919327 2.7969 BFGS: 157 17:20:35 9.748012 2.7645 BFGS: 158 17:20:35 9.578920 2.7322 BFGS: 159 17:20:35 9.412032 2.7000 BFGS: 160 17:20:35 9.247329 2.6679 BFGS: 161 17:20:35 9.084788 2.6359 BFGS: 162 17:20:35 8.924389 2.6041 BFGS: 163 17:20:35 8.766107 2.5724 BFGS: 164 17:20:35 8.609918 2.5409 BFGS: 165 17:20:35 8.455799 2.5095 BFGS: 166 17:20:35 8.303725 2.4784 BFGS: 167 17:20:35 8.153668 2.4474 BFGS: 168 17:20:35 8.005604 2.4165 BFGS: 169 17:20:35 7.859506 2.3859 BFGS: 170 17:20:35 7.715348 2.3555 BFGS: 171 17:20:35 7.573102 2.3253 BFGS: 172 17:20:35 7.432744 2.2953 BFGS: 173 17:20:35 7.294245 2.2655 BFGS: 174 17:20:35 7.157579 2.2360 BFGS: 175 17:20:35 7.022722 2.2066 BFGS: 176 17:20:35 6.889646 2.1775 BFGS: 177 17:20:35 6.758327 2.1486 BFGS: 178 17:20:35 6.628739 2.1200 BFGS: 179 17:20:35 6.500858 2.0916 BFGS: 180 17:20:35 6.374661 2.0634 BFGS: 181 17:20:35 6.250124 2.0355 BFGS: 182 17:20:35 6.127224 2.0078 BFGS: 183 17:20:35 6.005938 1.9803 BFGS: 184 17:20:35 5.886247 1.9530 BFGS: 185 17:20:35 5.768127 1.9260 BFGS: 186 17:20:35 5.651561 1.8993 BFGS: 187 17:20:35 5.536527 1.8728 BFGS: 188 17:20:35 5.423006 1.8465 BFGS: 189 17:20:35 5.310982 1.8204 BFGS: 190 17:20:35 5.200435 1.7946 BFGS: 191 17:20:35 5.091350 1.7690 BFGS: 192 17:20:35 4.983710 1.7437 BFGS: 193 17:20:35 4.877498 1.7185 BFGS: 194 17:20:35 4.772701 1.6936 BFGS: 195 17:20:35 4.669304 1.6689 BFGS: 196 17:20:35 4.567292 1.6445 BFGS: 197 17:20:35 4.466652 1.6203 BFGS: 198 17:20:35 4.367372 1.5962 BFGS: 199 17:20:35 4.269438 1.5724 BFGS: 200 17:20:35 4.172840 1.5489 BFGS: 201 17:20:35 4.077566 1.5255 BFGS: 202 17:20:35 3.983604 1.5023 BFGS: 203 17:20:35 3.890945 1.4794 BFGS: 204 17:20:35 3.799577 1.4567 BFGS: 205 17:20:35 3.709492 1.4341 BFGS: 206 17:20:35 3.620679 1.4118 BFGS: 207 17:20:35 3.533130 1.3896 BFGS: 208 17:20:35 3.446835 1.3677 BFGS: 209 17:20:35 3.361786 1.3459 BFGS: 210 17:20:35 3.277975 1.3244 BFGS: 211 17:20:35 3.195393 1.3030 BFGS: 212 17:20:35 3.114033 1.2818 BFGS: 213 17:20:35 3.033887 1.2609 BFGS: 214 17:20:35 2.954947 1.2400 BFGS: 215 17:20:35 2.877206 1.2194 BFGS: 216 17:20:35 2.800658 1.1990 BFGS: 217 17:20:35 2.725294 1.1787 BFGS: 218 17:20:35 2.651108 1.1586 BFGS: 219 17:20:35 2.578094 1.1387 BFGS: 220 17:20:35 2.506244 1.1189 BFGS: 221 17:20:35 2.435553 1.0993 BFGS: 222 17:20:36 2.366013 1.0799 BFGS: 223 17:20:36 2.297618 1.0607 BFGS: 224 17:20:36 2.230362 1.0416 BFGS: 225 17:20:36 2.164239 1.0226 BFGS: 226 17:20:36 2.099242 1.0039 BFGS: 227 17:20:36 2.035365 0.9852 BFGS: 228 17:20:36 1.972602 0.9668 BFGS: 229 17:20:36 1.910947 0.9485 BFGS: 230 17:20:36 1.850395 0.9303 BFGS: 231 17:20:36 1.790938 0.9123 BFGS: 232 17:20:36 1.732571 0.8945 BFGS: 233 17:20:36 1.675287 0.8768 BFGS: 234 17:20:36 1.619082 0.8592 BFGS: 235 17:20:36 1.563949 0.8418 BFGS: 236 17:20:36 1.509882 0.8245 BFGS: 237 17:20:36 1.456875 0.8073 BFGS: 238 17:20:36 1.404923 0.7903 BFGS: 239 17:20:36 1.354018 0.7735 BFGS: 240 17:20:36 1.304157 0.7568 BFGS: 241 17:20:36 1.255331 0.7402 BFGS: 242 17:20:36 1.207537 0.7237 BFGS: 243 17:20:36 1.160768 0.7074 BFGS: 244 17:20:36 1.115017 0.6912 BFGS: 245 17:20:36 1.070280 0.6751 BFGS: 246 17:20:36 1.026550 0.6592 BFGS: 247 17:20:36 0.983822 0.6434 BFGS: 248 17:20:36 0.942089 0.6277 BFGS: 249 17:20:36 0.901346 0.6121 BFGS: 250 17:20:36 0.861588 0.5967 BFGS: 251 17:20:36 0.822808 0.5813 BFGS: 252 17:20:36 0.785000 0.5661 BFGS: 253 17:20:36 0.748160 0.5511 BFGS: 254 17:20:36 0.712280 0.5361 BFGS: 255 17:20:36 0.677356 0.5213 BFGS: 256 17:20:36 0.643381 0.5065 BFGS: 257 17:20:36 0.610351 0.4919 BFGS: 258 17:20:36 0.578258 0.4774 BFGS: 259 17:20:36 0.547098 0.4630 BFGS: 260 17:20:36 0.516866 0.4487 BFGS: 261 17:20:36 0.487554 0.4346 BFGS: 262 17:20:36 0.459158 0.4205 BFGS: 263 17:20:36 0.431673 0.4065 BFGS: 264 17:20:36 0.405091 0.3927 BFGS: 265 17:20:36 0.379409 0.3790 BFGS: 266 17:20:36 0.354621 0.3653 BFGS: 267 17:20:36 0.330720 0.3518 BFGS: 268 17:20:36 0.307702 0.3384 BFGS: 269 17:20:36 0.285560 0.3250 BFGS: 270 17:20:36 0.264291 0.3118 BFGS: 271 17:20:36 0.243887 0.2987 BFGS: 272 17:20:36 0.224344 0.2856 BFGS: 273 17:20:36 0.205657 0.2727 BFGS: 274 17:20:36 0.187820 0.2599 BFGS: 275 17:20:36 0.170827 0.2471 BFGS: 276 17:20:36 0.154674 0.2345 BFGS: 277 17:20:36 0.139356 0.2220 BFGS: 278 17:20:36 0.124866 0.2095 BFGS: 279 17:20:36 0.111200 0.1971 BFGS: 280 17:20:36 0.098353 0.1849 BFGS: 281 17:20:36 0.086319 0.1727 BFGS: 282 17:20:36 0.075094 0.1606 BFGS: 283 17:20:36 0.064672 0.1486 BFGS: 284 17:20:36 0.055048 0.1367 BFGS: 285 17:20:36 0.046218 0.1249 BFGS: 286 17:20:36 0.038175 0.1132 BFGS: 287 17:20:36 0.030916 0.1015 BFGS: 288 17:20:36 0.024435 0.0899 BFGS: 289 17:20:36 0.018728 0.0785 BFGS: 290 17:20:36 0.013788 0.0671 BFGS: 291 17:20:36 0.009612 0.0558 BFGS: 292 17:20:36 0.006195 0.0445 BFGS: 293 17:20:36 0.003532 0.0334 BFGS: 294 17:20:36 0.001617 0.0223 BFGS: 295 17:20:36 0.000446 0.0114 BFGS: 296 17:20:36 0.000014 0.0029 BFGS: 297 17:20:36 0.000009 0.0023 BFGS: 298 17:20:36 0.000004 0.0015 BFGS: 299 17:20:36 0.000000 0.0000 BFGS: 300 17:20:36 -0.000000 0.0000 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.