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 17:33:57 38.039398 4.0082 BFGS: 1 17:33:57 37.443830 3.9329 BFGS: 2 17:33:57 36.859478 3.8586 BFGS: 3 17:33:57 36.286196 3.7853 BFGS: 4 17:33:57 35.723841 3.7129 BFGS: 5 17:33:57 35.172271 3.6415 BFGS: 6 17:33:57 34.631347 3.5710 BFGS: 7 17:33:57 34.100932 3.5014 BFGS: 8 17:33:57 33.580892 3.4326 BFGS: 9 17:33:57 33.070145 3.3784 BFGS: 10 17:33:57 32.567341 3.3258 BFGS: 11 17:33:57 32.072373 3.2739 BFGS: 12 17:33:57 31.585144 3.2226 BFGS: 13 17:33:57 31.105559 3.1720 BFGS: 14 17:33:57 30.633523 3.1220 BFGS: 15 17:33:57 30.168942 3.0726 BFGS: 16 17:33:57 29.711725 3.0238 BFGS: 17 17:33:57 29.261782 2.9756 BFGS: 18 17:33:57 28.819023 2.9280 BFGS: 19 17:33:57 28.383362 2.8809 BFGS: 20 17:33:57 27.954712 2.8345 BFGS: 21 17:33:57 27.532988 2.7886 BFGS: 22 17:33:57 27.118108 2.7432 BFGS: 23 17:33:57 26.709989 2.6984 BFGS: 24 17:33:57 26.308550 2.6542 BFGS: 25 17:33:57 25.913712 2.6104 BFGS: 26 17:33:57 25.525396 2.5672 BFGS: 27 17:33:57 25.143525 2.5245 BFGS: 28 17:33:57 24.768022 2.4823 BFGS: 29 17:33:57 24.398814 2.4406 BFGS: 30 17:33:57 24.035825 2.3994 BFGS: 31 17:33:57 23.678984 2.3586 BFGS: 32 17:33:57 23.328219 2.3183 BFGS: 33 17:33:57 22.983460 2.2785 BFGS: 34 17:33:57 22.644636 2.2392 BFGS: 35 17:33:57 22.311679 2.2003 BFGS: 36 17:33:57 21.984522 2.1619 BFGS: 37 17:33:57 21.663099 2.1239 BFGS: 38 17:33:57 21.347158 2.0901 BFGS: 39 17:33:57 21.036000 2.0587 BFGS: 40 17:33:57 20.729518 2.0277 BFGS: 41 17:33:58 20.427659 1.9971 BFGS: 42 17:33:58 20.130372 1.9668 BFGS: 43 17:33:58 19.837605 1.9368 BFGS: 44 17:33:58 19.549309 1.9072 BFGS: 45 17:33:58 19.265433 1.8779 BFGS: 46 17:33:58 18.985929 1.8489 BFGS: 47 17:33:58 18.710749 1.8202 BFGS: 48 17:33:58 18.439845 1.7919 BFGS: 49 17:33:58 18.173170 1.7638 BFGS: 50 17:33:58 17.910679 1.7361 BFGS: 51 17:33:58 17.652325 1.7087 BFGS: 52 17:33:58 17.398064 1.6815 BFGS: 53 17:33:58 17.147852 1.6547 BFGS: 54 17:33:58 16.901644 1.6281 BFGS: 55 17:33:58 16.659398 1.6019 BFGS: 56 17:33:58 16.421072 1.5759 BFGS: 57 17:33:58 16.186623 1.5502 BFGS: 58 17:33:58 15.956010 1.5247 BFGS: 59 17:33:58 15.729193 1.4996 BFGS: 60 17:33:58 15.506131 1.4747 BFGS: 61 17:33:58 15.286784 1.4500 BFGS: 62 17:33:58 15.071114 1.4256 BFGS: 63 17:33:58 14.859082 1.4015 BFGS: 64 17:33:58 14.650649 1.3776 BFGS: 65 17:33:58 14.445779 1.3540 BFGS: 66 17:33:58 14.244433 1.3306 BFGS: 67 17:33:58 14.046576 1.3075 BFGS: 68 17:33:58 13.852171 1.2846 BFGS: 69 17:33:58 13.661183 1.2619 BFGS: 70 17:33:58 13.473576 1.2395 BFGS: 71 17:33:58 13.289317 1.2173 BFGS: 72 17:33:58 13.108369 1.1953 BFGS: 73 17:33:58 12.930701 1.1736 BFGS: 74 17:33:58 12.756278 1.1521 BFGS: 75 17:33:58 12.585067 1.1308 BFGS: 76 17:33:58 12.417036 1.1097 BFGS: 77 17:33:58 12.252154 1.0888 BFGS: 78 17:33:58 12.090387 1.0681 BFGS: 79 17:33:58 11.931705 1.0477 BFGS: 80 17:33:58 11.776077 1.0274 BFGS: 81 17:33:58 11.623108 1.0139 BFGS: 82 17:33:58 11.471864 1.0027 BFGS: 83 17:33:58 11.322286 0.9917 BFGS: 84 17:33:58 11.174357 0.9807 BFGS: 85 17:33:58 11.028062 0.9699 BFGS: 86 17:33:58 10.883385 0.9592 BFGS: 87 17:33:58 10.740310 0.9485 BFGS: 88 17:33:58 10.598823 0.9380 BFGS: 89 17:33:58 10.458907 0.9276 BFGS: 90 17:33:58 10.320549 0.9172 BFGS: 91 17:33:58 10.183733 0.9070 BFGS: 92 17:33:58 10.048445 0.8969 BFGS: 93 17:33:58 9.914671 0.8868 BFGS: 94 17:33:58 9.782396 0.8769 BFGS: 95 17:33:58 9.651607 0.8670 BFGS: 96 17:33:58 9.522289 0.8572 BFGS: 97 17:33:58 9.394428 0.8476 BFGS: 98 17:33:58 9.268012 0.8380 BFGS: 99 17:33:58 9.143027 0.8285 BFGS: 100 17:33:58 9.019460 0.8191 BFGS: 101 17:33:58 8.897297 0.8098 BFGS: 102 17:33:58 8.776526 0.8005 BFGS: 103 17:33:58 8.657135 0.7914 BFGS: 104 17:33:58 8.539109 0.7823 BFGS: 105 17:33:58 8.422438 0.7733 BFGS: 106 17:33:58 8.307108 0.7644 BFGS: 107 17:33:58 8.193108 0.7556 BFGS: 108 17:33:58 8.080425 0.7469 BFGS: 109 17:33:58 7.969048 0.7382 BFGS: 110 17:33:58 7.858965 0.7296 BFGS: 111 17:33:58 7.750164 0.7211 BFGS: 112 17:33:58 7.642634 0.7127 BFGS: 113 17:33:58 7.536364 0.7043 BFGS: 114 17:33:58 7.431342 0.6960 BFGS: 115 17:33:58 7.327557 0.6878 BFGS: 116 17:33:58 7.224998 0.6797 BFGS: 117 17:33:58 7.123655 0.6716 BFGS: 118 17:33:58 7.023517 0.6636 BFGS: 119 17:33:58 6.924572 0.6557 BFGS: 120 17:33:58 6.826812 0.6478 BFGS: 121 17:33:58 6.730224 0.6400 BFGS: 122 17:33:58 6.634800 0.6323 BFGS: 123 17:33:58 6.540529 0.6247 BFGS: 124 17:33:58 6.447400 0.6171 BFGS: 125 17:33:58 6.355405 0.6095 BFGS: 126 17:33:58 6.264533 0.6021 BFGS: 127 17:33:58 6.174774 0.5947 BFGS: 128 17:33:59 6.086120 0.5874 BFGS: 129 17:33:59 5.998560 0.5801 BFGS: 130 17:33:59 5.912085 0.5729 BFGS: 131 17:33:59 5.826686 0.5658 BFGS: 132 17:33:59 5.742354 0.5587 BFGS: 133 17:33:59 5.659079 0.5517 BFGS: 134 17:33:59 5.576853 0.5447 BFGS: 135 17:33:59 5.495667 0.5378 BFGS: 136 17:33:59 5.415513 0.5309 BFGS: 137 17:33:59 5.336380 0.5242 BFGS: 138 17:33:59 5.258262 0.5174 BFGS: 139 17:33:59 5.181148 0.5108 BFGS: 140 17:33:59 5.105032 0.5041 BFGS: 141 17:33:59 5.029904 0.4976 BFGS: 142 17:33:59 4.955757 0.4911 BFGS: 143 17:33:59 4.882581 0.4846 BFGS: 144 17:33:59 4.810370 0.4782 BFGS: 145 17:33:59 4.739116 0.4719 BFGS: 146 17:33:59 4.668809 0.4656 BFGS: 147 17:33:59 4.599443 0.4593 BFGS: 148 17:33:59 4.531010 0.4531 BFGS: 149 17:33:59 4.463502 0.4470 BFGS: 150 17:33:59 4.396912 0.4409 BFGS: 151 17:33:59 4.331232 0.4349 BFGS: 152 17:33:59 4.266455 0.4289 BFGS: 153 17:33:59 4.202508 0.4240 BFGS: 154 17:33:59 4.139236 0.4196 BFGS: 155 17:33:59 4.076629 0.4152 BFGS: 156 17:33:59 4.014680 0.4108 BFGS: 157 17:33:59 3.953385 0.4065 BFGS: 158 17:33:59 3.892738 0.4022 BFGS: 159 17:33:59 3.832734 0.3979 BFGS: 160 17:33:59 3.773368 0.3937 BFGS: 161 17:33:59 3.714636 0.3895 BFGS: 162 17:33:59 3.656531 0.3853 BFGS: 163 17:33:59 3.599050 0.3811 BFGS: 164 17:33:59 3.542186 0.3770 BFGS: 165 17:33:59 3.485937 0.3730 BFGS: 166 17:33:59 3.430296 0.3689 BFGS: 167 17:33:59 3.375259 0.3649 BFGS: 168 17:33:59 3.320821 0.3609 BFGS: 169 17:33:59 3.266978 0.3570 BFGS: 170 17:33:59 3.213725 0.3531 BFGS: 171 17:33:59 3.161058 0.3492 BFGS: 172 17:33:59 3.108971 0.3453 BFGS: 173 17:33:59 3.057462 0.3415 BFGS: 174 17:33:59 3.006524 0.3377 BFGS: 175 17:33:59 2.956154 0.3339 BFGS: 176 17:33:59 2.906348 0.3302 BFGS: 177 17:33:59 2.857101 0.3265 BFGS: 178 17:33:59 2.808409 0.3228 BFGS: 179 17:33:59 2.760267 0.3191 BFGS: 180 17:33:59 2.712672 0.3155 BFGS: 181 17:33:59 2.665620 0.3119 BFGS: 182 17:33:59 2.619106 0.3083 BFGS: 183 17:33:59 2.573126 0.3048 BFGS: 184 17:33:59 2.527677 0.3012 BFGS: 185 17:33:59 2.482754 0.2977 BFGS: 186 17:33:59 2.438354 0.2943 BFGS: 187 17:33:59 2.394472 0.2908 BFGS: 188 17:33:59 2.351105 0.2874 BFGS: 189 17:33:59 2.308248 0.2840 BFGS: 190 17:33:59 2.265899 0.2806 BFGS: 191 17:33:59 2.224054 0.2773 BFGS: 192 17:33:59 2.182708 0.2740 BFGS: 193 17:33:59 2.141857 0.2707 BFGS: 194 17:33:59 2.101500 0.2674 BFGS: 195 17:33:59 2.061631 0.2642 BFGS: 196 17:33:59 2.022247 0.2609 BFGS: 197 17:33:59 1.983345 0.2578 BFGS: 198 17:33:59 1.944921 0.2546 BFGS: 199 17:33:59 1.906971 0.2514 BFGS: 200 17:33:59 1.869493 0.2483 BFGS: 201 17:33:59 1.832483 0.2452 BFGS: 202 17:33:59 1.795937 0.2421 BFGS: 203 17:33:59 1.759852 0.2390 BFGS: 204 17:33:59 1.724225 0.2360 BFGS: 205 17:33:59 1.689052 0.2330 BFGS: 206 17:33:59 1.654330 0.2300 BFGS: 207 17:33:59 1.620057 0.2270 BFGS: 208 17:33:59 1.586228 0.2240 BFGS: 209 17:33:59 1.552841 0.2211 BFGS: 210 17:33:59 1.519892 0.2182 BFGS: 211 17:33:59 1.487379 0.2153 BFGS: 212 17:33:59 1.455298 0.2124 BFGS: 213 17:33:59 1.423646 0.2096 BFGS: 214 17:33:59 1.392420 0.2068 BFGS: 215 17:34:00 1.361618 0.2039 BFGS: 216 17:34:00 1.331235 0.2012 BFGS: 217 17:34:00 1.301270 0.1984 BFGS: 218 17:34:00 1.271720 0.1956 BFGS: 219 17:34:00 1.242580 0.1929 BFGS: 220 17:34:00 1.213850 0.1902 BFGS: 221 17:34:00 1.185525 0.1875 BFGS: 222 17:34:00 1.157603 0.1848 BFGS: 223 17:34:00 1.130081 0.1822 BFGS: 224 17:34:00 1.102956 0.1795 BFGS: 225 17:34:00 1.076226 0.1769 BFGS: 226 17:34:00 1.049888 0.1743 BFGS: 227 17:34:00 1.023938 0.1717 BFGS: 228 17:34:00 0.998376 0.1691 BFGS: 229 17:34:00 0.973197 0.1666 BFGS: 230 17:34:00 0.948399 0.1641 BFGS: 231 17:34:00 0.923980 0.1615 BFGS: 232 17:34:00 0.899937 0.1590 BFGS: 233 17:34:00 0.876268 0.1566 BFGS: 234 17:34:00 0.852969 0.1541 BFGS: 235 17:34:00 0.830039 0.1516 BFGS: 236 17:34:00 0.807474 0.1492 BFGS: 237 17:34:00 0.785273 0.1468 BFGS: 238 17:34:00 0.763433 0.1444 BFGS: 239 17:34:00 0.741951 0.1420 BFGS: 240 17:34:00 0.720826 0.1397 BFGS: 241 17:34:00 0.700054 0.1373 BFGS: 242 17:34:00 0.679633 0.1350 BFGS: 243 17:34:00 0.659562 0.1327 BFGS: 244 17:34:00 0.639837 0.1303 BFGS: 245 17:34:00 0.620457 0.1281 BFGS: 246 17:34:00 0.601418 0.1258 BFGS: 247 17:34:00 0.582719 0.1235 BFGS: 248 17:34:00 0.564358 0.1213 BFGS: 249 17:34:00 0.546332 0.1191 BFGS: 250 17:34:00 0.528639 0.1168 BFGS: 251 17:34:00 0.511277 0.1146 BFGS: 252 17:34:00 0.494244 0.1125 BFGS: 253 17:34:00 0.477537 0.1103 BFGS: 254 17:34:00 0.461155 0.1081 BFGS: 255 17:34:00 0.445094 0.1060 BFGS: 256 17:34:00 0.429354 0.1039 BFGS: 257 17:34:00 0.413932 0.1018 BFGS: 258 17:34:00 0.398826 0.0997 BFGS: 259 17:34:00 0.384034 0.0976 BFGS: 260 17:34:00 0.369553 0.0955 BFGS: 261 17:34:00 0.355383 0.0934 BFGS: 262 17:34:00 0.341520 0.0914 BFGS: 263 17:34:00 0.327963 0.0894 BFGS: 264 17:34:00 0.314710 0.0873 BFGS: 265 17:34:00 0.301759 0.0853 BFGS: 266 17:34:00 0.289107 0.0833 BFGS: 267 17:34:00 0.276754 0.0814 BFGS: 268 17:34:00 0.264697 0.0794 BFGS: 269 17:34:00 0.252934 0.0774 BFGS: 270 17:34:00 0.241463 0.0755 BFGS: 271 17:34:00 0.230283 0.0736 BFGS: 272 17:34:00 0.219392 0.0717 BFGS: 273 17:34:00 0.208787 0.0697 BFGS: 274 17:34:00 0.198467 0.0679 BFGS: 275 17:34:00 0.188430 0.0660 BFGS: 276 17:34:00 0.178675 0.0641 BFGS: 277 17:34:00 0.169199 0.0622 BFGS: 278 17:34:00 0.160001 0.0604 BFGS: 279 17:34:00 0.151079 0.0586 BFGS: 280 17:34:00 0.142431 0.0567 BFGS: 281 17:34:00 0.134056 0.0549 BFGS: 282 17:34:00 0.125952 0.0531 BFGS: 283 17:34:00 0.118117 0.0513 BFGS: 284 17:34:00 0.110549 0.0496 BFGS: 285 17:34:00 0.103247 0.0478 BFGS: 286 17:34:00 0.096210 0.0460 BFGS: 287 17:34:00 0.089435 0.0443 BFGS: 288 17:34:00 0.082920 0.0426 BFGS: 289 17:34:00 0.076665 0.0408 BFGS: 290 17:34:00 0.070668 0.0391 BFGS: 291 17:34:00 0.064927 0.0374 BFGS: 292 17:34:00 0.059440 0.0357 BFGS: 293 17:34:00 0.054206 0.0341 BFGS: 294 17:34:00 0.049223 0.0324 BFGS: 295 17:34:00 0.044490 0.0307 BFGS: 296 17:34:00 0.040006 0.0291 BFGS: 297 17:34:00 0.035768 0.0274 BFGS: 298 17:34:00 0.031775 0.0258 BFGS: 299 17:34:00 0.028026 0.0242 BFGS: 300 17:34:00 0.024520 0.0226 BFGS: 301 17:34:00 0.021254 0.0210 BFGS: 302 17:34:00 0.018227 0.0194 BFGS: 303 17:34:00 0.015439 0.0178 BFGS: 304 17:34:01 0.012886 0.0162 BFGS: 305 17:34:01 0.010569 0.0147 BFGS: 306 17:34:01 0.008485 0.0131 BFGS: 307 17:34:01 0.006633 0.0116 BFGS: 308 17:34:01 0.005012 0.0100 BFGS: 309 17:34:01 0.003620 0.0085 BFGS: 310 17:34:01 0.002457 0.0070 BFGS: 311 17:34:01 0.001520 0.0055 BFGS: 312 17:34:01 0.000808 0.0040 BFGS: 313 17:34:01 0.000320 0.0025 BFGS: 314 17:34:01 0.000054 0.0010 BFGS: 315 17:34:01 0.000000 0.0000 BFGS: 316 17:34:01 0.000000 0.0000 BFGS: 317 17:34:01 0.000000 0.0000 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