element(s): ['Si'] AFLOW prototype label: A_cI12_229_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7307'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.25 0. 0.5 ]] spacegroup = 229 cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]] ========================================= Step Time Energy fmax BFGS: 0 15:47:42 38.039398 4.008175 BFGS: 1 15:47:42 37.443830 3.932905 BFGS: 2 15:47:42 36.859478 3.858618 BFGS: 3 15:47:42 36.286196 3.785298 BFGS: 4 15:47:42 35.723841 3.712928 BFGS: 5 15:47:42 35.172271 3.641493 BFGS: 6 15:47:42 34.631347 3.570977 BFGS: 7 15:47:42 34.100932 3.501366 BFGS: 8 15:47:42 33.580892 3.432645 BFGS: 9 15:47:42 33.070145 3.378377 BFGS: 10 15:47:42 32.567341 3.325799 BFGS: 11 15:47:42 32.072373 3.273879 BFGS: 12 15:47:42 31.585144 3.222605 BFGS: 13 15:47:42 31.105559 3.171967 BFGS: 14 15:47:42 30.633523 3.121955 BFGS: 15 15:47:42 30.168942 3.072559 BFGS: 16 15:47:42 29.711725 3.023769 BFGS: 17 15:47:42 29.261782 2.975576 BFGS: 18 15:47:42 28.819023 2.927970 BFGS: 19 15:47:42 28.383362 2.880942 BFGS: 20 15:47:42 27.954712 2.834484 BFGS: 21 15:47:42 27.532988 2.788586 BFGS: 22 15:47:42 27.118108 2.743240 BFGS: 23 15:47:42 26.709989 2.698437 BFGS: 24 15:47:42 26.308550 2.654169 BFGS: 25 15:47:42 25.913712 2.610428 BFGS: 26 15:47:42 25.525396 2.567206 BFGS: 27 15:47:42 25.143525 2.524495 BFGS: 28 15:47:42 24.768022 2.482287 BFGS: 29 15:47:43 24.398814 2.440575 BFGS: 30 15:47:43 24.035825 2.399351 BFGS: 31 15:47:43 23.678984 2.358607 BFGS: 32 15:47:43 23.328219 2.318338 BFGS: 33 15:47:43 22.983460 2.278536 BFGS: 34 15:47:43 22.644636 2.239193 BFGS: 35 15:47:43 22.311679 2.200303 BFGS: 36 15:47:43 21.984522 2.161860 BFGS: 37 15:47:43 21.663099 2.123857 BFGS: 38 15:47:43 21.347158 2.090089 BFGS: 39 15:47:43 21.036000 2.058741 BFGS: 40 15:47:43 20.729518 2.027745 BFGS: 41 15:47:43 20.427659 1.997096 BFGS: 42 15:47:43 20.130372 1.966790 BFGS: 43 15:47:43 19.837605 1.936822 BFGS: 44 15:47:43 19.549309 1.907186 BFGS: 45 15:47:43 19.265433 1.877878 BFGS: 46 15:47:43 18.985929 1.848894 BFGS: 47 15:47:43 18.710749 1.820229 BFGS: 48 15:47:43 18.439845 1.791877 BFGS: 49 15:47:43 18.173170 1.763836 BFGS: 50 15:47:43 17.910679 1.736100 BFGS: 51 15:47:43 17.652325 1.708666 BFGS: 52 15:47:43 17.398064 1.681529 BFGS: 53 15:47:43 17.147852 1.654685 BFGS: 54 15:47:43 16.901644 1.628130 BFGS: 55 15:47:43 16.659398 1.601860 BFGS: 56 15:47:43 16.421072 1.575871 BFGS: 57 15:47:43 16.186623 1.550160 BFGS: 58 15:47:43 15.956010 1.524722 BFGS: 59 15:47:43 15.729193 1.499554 BFGS: 60 15:47:43 15.506131 1.474652 BFGS: 61 15:47:43 15.286784 1.450013 BFGS: 62 15:47:43 15.071114 1.425633 BFGS: 63 15:47:43 14.859082 1.401508 BFGS: 64 15:47:43 14.650649 1.377636 BFGS: 65 15:47:43 14.445779 1.354013 BFGS: 66 15:47:43 14.244433 1.330635 BFGS: 67 15:47:43 14.046576 1.307500 BFGS: 68 15:47:43 13.852171 1.284604 BFGS: 69 15:47:43 13.661183 1.261943 BFGS: 70 15:47:43 13.473576 1.239516 BFGS: 71 15:47:43 13.289317 1.217319 BFGS: 72 15:47:43 13.108369 1.195348 BFGS: 73 15:47:43 12.930701 1.173602 BFGS: 74 15:47:43 12.756278 1.152076 BFGS: 75 15:47:43 12.585067 1.130769 BFGS: 76 15:47:43 12.417036 1.109677 BFGS: 77 15:47:43 12.252154 1.088797 BFGS: 78 15:47:43 12.090387 1.068128 BFGS: 79 15:47:43 11.931705 1.047666 BFGS: 80 15:47:43 11.776077 1.027409 BFGS: 81 15:47:43 11.623108 1.013878 BFGS: 82 15:47:43 11.471864 1.002721 BFGS: 83 15:47:43 11.322286 0.991672 BFGS: 84 15:47:43 11.174357 0.980728 BFGS: 85 15:47:43 11.028062 0.969890 BFGS: 86 15:47:43 10.883385 0.959156 BFGS: 87 15:47:43 10.740310 0.948524 BFGS: 88 15:47:43 10.598823 0.937993 BFGS: 89 15:47:43 10.458907 0.927562 BFGS: 90 15:47:43 10.320549 0.917230 BFGS: 91 15:47:43 10.183733 0.906996 BFGS: 92 15:47:43 10.048445 0.896858 BFGS: 93 15:47:43 9.914671 0.886815 BFGS: 94 15:47:43 9.782396 0.876866 BFGS: 95 15:47:43 9.651607 0.867010 BFGS: 96 15:47:43 9.522289 0.857246 BFGS: 97 15:47:43 9.394428 0.847572 BFGS: 98 15:47:43 9.268012 0.837989 BFGS: 99 15:47:43 9.143027 0.828493 BFGS: 100 15:47:43 9.019460 0.819086 BFGS: 101 15:47:43 8.897297 0.809764 BFGS: 102 15:47:43 8.776526 0.800528 BFGS: 103 15:47:44 8.657135 0.791377 BFGS: 104 15:47:44 8.539109 0.782309 BFGS: 105 15:47:44 8.422438 0.773323 BFGS: 106 15:47:44 8.307108 0.764419 BFGS: 107 15:47:44 8.193108 0.755596 BFGS: 108 15:47:44 8.080425 0.746852 BFGS: 109 15:47:44 7.969048 0.738187 BFGS: 110 15:47:44 7.858965 0.729600 BFGS: 111 15:47:44 7.750164 0.721090 BFGS: 112 15:47:44 7.642634 0.712655 BFGS: 113 15:47:44 7.536364 0.704296 BFGS: 114 15:47:44 7.431342 0.696011 BFGS: 115 15:47:44 7.327557 0.687800 BFGS: 116 15:47:44 7.224998 0.679661 BFGS: 117 15:47:44 7.123655 0.671594 BFGS: 118 15:47:44 7.023517 0.663598 BFGS: 119 15:47:44 6.924572 0.655672 BFGS: 120 15:47:44 6.826812 0.647815 BFGS: 121 15:47:44 6.730224 0.640028 BFGS: 122 15:47:44 6.634800 0.632308 BFGS: 123 15:47:44 6.540529 0.624655 BFGS: 124 15:47:44 6.447400 0.617068 BFGS: 125 15:47:44 6.355405 0.609547 BFGS: 126 15:47:44 6.264533 0.602091 BFGS: 127 15:47:44 6.174774 0.594700 BFGS: 128 15:47:44 6.086120 0.587371 BFGS: 129 15:47:44 5.998560 0.580106 BFGS: 130 15:47:44 5.912085 0.572902 BFGS: 131 15:47:44 5.826686 0.565760 BFGS: 132 15:47:44 5.742354 0.558679 BFGS: 133 15:47:44 5.659079 0.551658 BFGS: 134 15:47:44 5.576853 0.544696 BFGS: 135 15:47:44 5.495667 0.537793 BFGS: 136 15:47:44 5.415513 0.530948 BFGS: 137 15:47:44 5.336380 0.524161 BFGS: 138 15:47:44 5.258262 0.517431 BFGS: 139 15:47:44 5.181148 0.510757 BFGS: 140 15:47:44 5.105032 0.504138 BFGS: 141 15:47:44 5.029904 0.497575 BFGS: 142 15:47:44 4.955757 0.491066 BFGS: 143 15:47:44 4.882581 0.484612 BFGS: 144 15:47:44 4.810370 0.478210 BFGS: 145 15:47:44 4.739116 0.471862 BFGS: 146 15:47:44 4.668809 0.465566 BFGS: 147 15:47:44 4.599443 0.459321 BFGS: 148 15:47:44 4.531010 0.453128 BFGS: 149 15:47:44 4.463502 0.446985 BFGS: 150 15:47:44 4.396912 0.440893 BFGS: 151 15:47:44 4.331232 0.434850 BFGS: 152 15:47:44 4.266455 0.428856 BFGS: 153 15:47:44 4.202508 0.424034 BFGS: 154 15:47:44 4.139236 0.419590 BFGS: 155 15:47:44 4.076629 0.415181 BFGS: 156 15:47:44 4.014680 0.410808 BFGS: 157 15:47:44 3.953385 0.406469 BFGS: 158 15:47:44 3.892738 0.402164 BFGS: 159 15:47:44 3.832734 0.397893 BFGS: 160 15:47:44 3.773368 0.393656 BFGS: 161 15:47:44 3.714636 0.389452 BFGS: 162 15:47:44 3.656531 0.385281 BFGS: 163 15:47:44 3.599050 0.381143 BFGS: 164 15:47:44 3.542186 0.377037 BFGS: 165 15:47:44 3.485937 0.372963 BFGS: 166 15:47:44 3.430296 0.368921 BFGS: 167 15:47:44 3.375259 0.364910 BFGS: 168 15:47:44 3.320821 0.360931 BFGS: 169 15:47:44 3.266978 0.356981 BFGS: 170 15:47:44 3.213725 0.353063 BFGS: 171 15:47:44 3.161058 0.349174 BFGS: 172 15:47:44 3.108971 0.345316 BFGS: 173 15:47:44 3.057462 0.341486 BFGS: 174 15:47:44 3.006524 0.337687 BFGS: 175 15:47:44 2.956154 0.333916 BFGS: 176 15:47:44 2.906348 0.330173 BFGS: 177 15:47:44 2.857101 0.326460 BFGS: 178 15:47:45 2.808409 0.322774 BFGS: 179 15:47:45 2.760267 0.319116 BFGS: 180 15:47:45 2.712672 0.315486 BFGS: 181 15:47:45 2.665620 0.311883 BFGS: 182 15:47:45 2.619106 0.308307 BFGS: 183 15:47:45 2.573126 0.304758 BFGS: 184 15:47:45 2.527677 0.301236 BFGS: 185 15:47:45 2.482754 0.297740 BFGS: 186 15:47:45 2.438354 0.294270 BFGS: 187 15:47:45 2.394472 0.290826 BFGS: 188 15:47:45 2.351105 0.287407 BFGS: 189 15:47:45 2.308248 0.284014 BFGS: 190 15:47:45 2.265899 0.280645 BFGS: 191 15:47:45 2.224054 0.277302 BFGS: 192 15:47:45 2.182708 0.273983 BFGS: 193 15:47:45 2.141857 0.270689 BFGS: 194 15:47:45 2.101500 0.267418 BFGS: 195 15:47:45 2.061631 0.264172 BFGS: 196 15:47:45 2.022247 0.260949 BFGS: 197 15:47:45 1.983345 0.257750 BFGS: 198 15:47:45 1.944921 0.254574 BFGS: 199 15:47:45 1.906971 0.251422 BFGS: 200 15:47:45 1.869493 0.248292 BFGS: 201 15:47:45 1.832483 0.245184 BFGS: 202 15:47:45 1.795937 0.242099 BFGS: 203 15:47:45 1.759852 0.239037 BFGS: 204 15:47:45 1.724225 0.235996 BFGS: 205 15:47:45 1.689052 0.232977 BFGS: 206 15:47:45 1.654330 0.229980 BFGS: 207 15:47:45 1.620057 0.227004 BFGS: 208 15:47:45 1.586228 0.224050 BFGS: 209 15:47:45 1.552841 0.221116 BFGS: 210 15:47:45 1.519892 0.218203 BFGS: 211 15:47:45 1.487379 0.215311 BFGS: 212 15:47:45 1.455298 0.212440 BFGS: 213 15:47:45 1.423646 0.209588 BFGS: 214 15:47:45 1.392420 0.206757 BFGS: 215 15:47:45 1.361618 0.203946 BFGS: 216 15:47:45 1.331235 0.201154 BFGS: 217 15:47:45 1.301270 0.198383 BFGS: 218 15:47:45 1.271720 0.195630 BFGS: 219 15:47:45 1.242580 0.192897 BFGS: 220 15:47:45 1.213850 0.190183 BFGS: 221 15:47:45 1.185525 0.187487 BFGS: 222 15:47:45 1.157603 0.184811 BFGS: 223 15:47:45 1.130081 0.182153 BFGS: 224 15:47:45 1.102956 0.179513 BFGS: 225 15:47:45 1.076226 0.176892 BFGS: 226 15:47:45 1.049888 0.174288 BFGS: 227 15:47:45 1.023938 0.171703 BFGS: 228 15:47:45 0.998376 0.169135 BFGS: 229 15:47:45 0.973197 0.166585 BFGS: 230 15:47:45 0.948399 0.164053 BFGS: 231 15:47:45 0.923980 0.161537 BFGS: 232 15:47:45 0.899937 0.159039 BFGS: 233 15:47:45 0.876268 0.156558 BFGS: 234 15:47:45 0.852969 0.154094 BFGS: 235 15:47:45 0.830039 0.151647 BFGS: 236 15:47:45 0.807474 0.149216 BFGS: 237 15:47:45 0.785273 0.146801 BFGS: 238 15:47:45 0.763433 0.144403 BFGS: 239 15:47:45 0.741951 0.142021 BFGS: 240 15:47:45 0.720826 0.139655 BFGS: 241 15:47:45 0.700054 0.137305 BFGS: 242 15:47:45 0.679633 0.134971 BFGS: 243 15:47:45 0.659562 0.132652 BFGS: 244 15:47:45 0.639837 0.130349 BFGS: 245 15:47:45 0.620457 0.128061 BFGS: 246 15:47:45 0.601418 0.125788 BFGS: 247 15:47:45 0.582719 0.123531 BFGS: 248 15:47:45 0.564358 0.121288 BFGS: 249 15:47:45 0.546332 0.119060 BFGS: 250 15:47:45 0.528639 0.116847 BFGS: 251 15:47:45 0.511277 0.114649 BFGS: 252 15:47:45 0.494244 0.112465 BFGS: 253 15:47:45 0.477537 0.110296 BFGS: 254 15:47:45 0.461155 0.108140 BFGS: 255 15:47:45 0.445094 0.105999 BFGS: 256 15:47:45 0.429354 0.103872 BFGS: 257 15:47:45 0.413932 0.101759 BFGS: 258 15:47:45 0.398826 0.099659 BFGS: 259 15:47:45 0.384034 0.097573 BFGS: 260 15:47:45 0.369553 0.095501 BFGS: 261 15:47:45 0.355383 0.093442 BFGS: 262 15:47:46 0.341520 0.091397 BFGS: 263 15:47:46 0.327963 0.089365 BFGS: 264 15:47:46 0.314710 0.087345 BFGS: 265 15:47:46 0.301759 0.085339 BFGS: 266 15:47:46 0.289107 0.083346 BFGS: 267 15:47:46 0.276754 0.081366 BFGS: 268 15:47:46 0.264697 0.079398 BFGS: 269 15:47:46 0.252934 0.077443 BFGS: 270 15:47:46 0.241463 0.075500 BFGS: 271 15:47:46 0.230283 0.073570 BFGS: 272 15:47:46 0.219392 0.071652 BFGS: 273 15:47:46 0.208787 0.069747 BFGS: 274 15:47:46 0.198467 0.067853 BFGS: 275 15:47:46 0.188430 0.065972 BFGS: 276 15:47:46 0.178675 0.064102 BFGS: 277 15:47:46 0.169199 0.062244 BFGS: 278 15:47:46 0.160001 0.060398 BFGS: 279 15:47:46 0.151079 0.058564 BFGS: 280 15:47:46 0.142431 0.056741 BFGS: 281 15:47:46 0.134056 0.054929 BFGS: 282 15:47:46 0.125952 0.053129 BFGS: 283 15:47:46 0.118117 0.051341 BFGS: 284 15:47:46 0.110549 0.049563 BFGS: 285 15:47:46 0.103247 0.047796 BFGS: 286 15:47:46 0.096210 0.046041 BFGS: 287 15:47:46 0.089435 0.044296 BFGS: 288 15:47:46 0.082920 0.042563 BFGS: 289 15:47:46 0.076665 0.040840 BFGS: 290 15:47:46 0.070668 0.039127 BFGS: 291 15:47:46 0.064927 0.037426 BFGS: 292 15:47:46 0.059440 0.035734 BFGS: 293 15:47:46 0.054206 0.034054 BFGS: 294 15:47:46 0.049223 0.032383 BFGS: 295 15:47:46 0.044490 0.030723 BFGS: 296 15:47:46 0.040006 0.029073 BFGS: 297 15:47:46 0.035768 0.027433 BFGS: 298 15:47:46 0.031775 0.025803 BFGS: 299 15:47:46 0.028026 0.024183 BFGS: 300 15:47:46 0.024520 0.022574 BFGS: 301 15:47:46 0.021254 0.020973 BFGS: 302 15:47:46 0.018227 0.019383 BFGS: 303 15:47:46 0.015439 0.017802 BFGS: 304 15:47:46 0.012886 0.016231 BFGS: 305 15:47:46 0.010569 0.014669 BFGS: 306 15:47:46 0.008485 0.013117 BFGS: 307 15:47:46 0.006633 0.011574 BFGS: 308 15:47:46 0.005012 0.010041 BFGS: 309 15:47:46 0.003620 0.008516 BFGS: 310 15:47:46 0.002457 0.007001 BFGS: 311 15:47:46 0.001520 0.005495 BFGS: 312 15:47:46 0.000808 0.003998 BFGS: 313 15:47:46 0.000320 0.002510 BFGS: 314 15:47:46 0.000054 0.001031 BFGS: 315 15:47:46 0.000000 0.000005 BFGS: 316 15:47:46 0.000000 0.000000 BFGS: 317 15:47:46 0.000000 0.000000 Minimization converged after 317 steps. Maximum force component: 1.4480878716047787e-32 eV/Angstrom Maximum stress component: 8.597759596019666e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.92342181e-34] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.17214095e-34 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [2.42365890e-35 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 7.92342181e-34] [7.50000000e-01 5.00000000e-01 1.18851327e-33] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01]] cellpar = Cell([[15.556349186101816, -3.9392790399055047e-32, -1.1111817532467064e-31], [-2.26206362932395e-32, 15.556349186101816, -6.743092124513842e-17], [1.1043023689740237e-31, -6.743092124513879e-17, 15.556349186101816]]) forces = [[-1.44808787e-32 2.49670323e-34 -2.49670323e-34] [ 5.99208774e-33 -2.49670323e-34 2.49670323e-34] [-2.49670323e-34 -1.39815381e-32 2.49670323e-34] [ 2.49670323e-34 6.49142839e-33 -2.49670323e-34] [ 2.49670323e-34 -2.49670323e-34 -6.49142839e-33] [-2.49670323e-34 2.49670323e-34 1.39815381e-32] [ 2.49670323e-34 -1.39815381e-32 -2.49670323e-34] [-2.49670323e-34 6.49142839e-33 2.49670323e-34] [-1.44808787e-32 -2.49670323e-34 2.49670323e-34] [ 5.99208774e-33 2.49670323e-34 -2.49670323e-34] [ 2.49670323e-34 -2.49670323e-34 1.39815381e-32] [-2.49670323e-34 2.49670323e-34 -6.49142839e-33]] stress = [-8.59775960e-16 -8.59775960e-16 -8.59775960e-16 -2.45760604e-33 -6.63199017e-37 2.98586735e-54] energy per atom = 5.551115123125783e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0