element(s): ['Si'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8496', '1.6527431', '0.56294015'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 15:32:38 319.891489 88.4251 BFGS: 1 15:32:38 307.005123 83.9233 BFGS: 2 15:32:38 295.019088 79.8993 BFGS: 3 15:32:38 283.683716 76.2099 BFGS: 4 15:32:38 272.857716 72.6881 BFGS: 5 15:32:38 262.565498 69.3581 BFGS: 6 15:32:38 252.622224 66.1982 BFGS: 7 15:32:38 243.120270 63.1862 BFGS: 8 15:32:38 234.009251 60.5355 BFGS: 9 15:32:38 225.157776 57.9146 BFGS: 10 15:32:38 216.917552 55.4284 BFGS: 11 15:32:38 209.169294 53.0526 BFGS: 12 15:32:38 201.812562 50.7697 BFGS: 13 15:32:38 194.828615 48.6143 BFGS: 14 15:32:38 188.205802 46.6126 BFGS: 15 15:32:38 181.751843 44.6587 BFGS: 16 15:32:38 175.478100 42.7737 BFGS: 17 15:32:38 169.425588 40.9833 BFGS: 18 15:32:38 163.641279 39.2545 BFGS: 19 15:32:38 158.122577 37.5856 BFGS: 20 15:32:38 152.862547 36.0326 BFGS: 21 15:32:38 147.860641 34.5712 BFGS: 22 15:32:38 142.981634 33.1350 BFGS: 23 15:32:38 138.227276 31.7232 BFGS: 24 15:32:38 133.604610 30.3574 BFGS: 25 15:32:38 129.162490 29.1517 BFGS: 26 15:32:38 124.938263 28.0519 BFGS: 27 15:32:38 120.938395 26.9938 BFGS: 28 15:32:38 117.143216 25.9760 BFGS: 29 15:32:38 113.519553 25.0117 BFGS: 30 15:32:38 110.010025 24.0853 BFGS: 31 15:32:38 106.588092 23.1757 BFGS: 32 15:32:38 103.255030 22.2828 BFGS: 33 15:32:38 100.011718 21.4963 BFGS: 34 15:32:38 96.858620 20.7475 BFGS: 35 15:32:38 93.879180 20.0718 BFGS: 36 15:32:38 91.050801 19.4201 BFGS: 37 15:32:38 88.359757 18.7895 BFGS: 38 15:32:38 85.795668 18.1787 BFGS: 39 15:32:38 83.349640 17.5864 BFGS: 40 15:32:38 81.013973 17.0115 BFGS: 41 15:32:38 78.781936 16.4530 BFGS: 42 15:32:38 76.643617 15.9528 BFGS: 43 15:32:38 74.563994 15.4694 BFGS: 44 15:32:38 72.527375 14.9939 BFGS: 45 15:32:38 70.534080 14.5262 BFGS: 46 15:32:38 68.584291 14.0660 BFGS: 47 15:32:38 66.678074 13.6133 BFGS: 48 15:32:38 64.814542 13.2045 BFGS: 49 15:32:38 63.005264 12.8035 BFGS: 50 15:32:38 61.248749 12.4103 BFGS: 51 15:32:38 59.543608 12.0246 BFGS: 52 15:32:38 57.888550 11.6462 BFGS: 53 15:32:38 56.282368 11.2748 BFGS: 54 15:32:38 54.723931 10.9103 BFGS: 55 15:32:38 53.212184 10.5524 BFGS: 56 15:32:38 51.746133 10.2011 BFGS: 57 15:32:38 50.324842 9.8585 BFGS: 58 15:32:38 48.946463 9.5610 BFGS: 59 15:32:38 47.611196 9.2701 BFGS: 60 15:32:38 46.309385 8.9835 BFGS: 61 15:32:38 45.040204 8.7010 BFGS: 62 15:32:38 43.802915 8.4228 BFGS: 63 15:32:38 42.596857 8.1645 BFGS: 64 15:32:38 41.421438 7.9218 BFGS: 65 15:32:38 40.276128 7.6832 BFGS: 66 15:32:38 39.160118 7.4566 BFGS: 67 15:32:39 38.072658 7.2436 BFGS: 68 15:32:39 37.015621 7.0342 BFGS: 69 15:32:39 35.988762 6.8283 BFGS: 70 15:32:39 34.990464 6.6477 BFGS: 71 15:32:39 34.018032 6.4753 BFGS: 72 15:32:39 33.071153 6.3059 BFGS: 73 15:32:39 32.149505 6.1395 BFGS: 74 15:32:39 31.252744 5.9763 BFGS: 75 15:32:39 30.380508 5.8160 BFGS: 76 15:32:39 29.532418 5.6588 BFGS: 77 15:32:39 28.708084 5.5046 BFGS: 78 15:32:39 27.907104 5.3532 BFGS: 79 15:32:39 27.129068 5.2048 BFGS: 80 15:32:39 26.373560 5.0593 BFGS: 81 15:32:39 25.640159 4.9169 BFGS: 82 15:32:39 24.928441 4.7898 BFGS: 83 15:32:39 24.237981 4.6659 BFGS: 84 15:32:39 23.568352 4.5450 BFGS: 85 15:32:39 22.919130 4.4271 BFGS: 86 15:32:39 22.289890 4.3120 BFGS: 87 15:32:39 21.680210 4.1997 BFGS: 88 15:32:39 21.089673 4.0900 BFGS: 89 15:32:39 20.517864 3.9829 BFGS: 90 15:32:39 19.964373 3.8782 BFGS: 91 15:32:39 19.428793 3.7759 BFGS: 92 15:32:39 18.910725 3.6759 BFGS: 93 15:32:39 18.409775 3.5782 BFGS: 94 15:32:39 17.925552 3.4825 BFGS: 95 15:32:39 17.457674 3.3890 BFGS: 96 15:32:39 17.005766 3.2974 BFGS: 97 15:32:39 16.569455 3.2077 BFGS: 98 15:32:39 16.148380 3.1198 BFGS: 99 15:32:39 15.742184 3.0337 BFGS: 100 15:32:39 15.350515 2.9493 BFGS: 101 15:32:39 14.973032 2.8666 BFGS: 102 15:32:39 14.609174 2.7861 BFGS: 103 15:32:39 14.257227 2.7077 BFGS: 104 15:32:39 13.916555 2.6308 BFGS: 105 15:32:39 13.586764 2.5609 BFGS: 106 15:32:39 13.266406 2.4970 BFGS: 107 15:32:39 12.954982 2.4335 BFGS: 108 15:32:39 12.652224 2.3702 BFGS: 109 15:32:39 12.357884 2.3074 BFGS: 110 15:32:39 12.071730 2.2448 BFGS: 111 15:32:39 11.793545 2.1827 BFGS: 112 15:32:39 11.523129 2.1210 BFGS: 113 15:32:39 11.260292 2.0596 BFGS: 114 15:32:39 11.004654 2.0068 BFGS: 115 15:32:39 10.756124 1.9554 BFGS: 116 15:32:39 10.514605 1.9046 BFGS: 117 15:32:39 10.279973 1.8543 BFGS: 118 15:32:39 10.052111 1.8047 BFGS: 119 15:32:39 9.830901 1.7557 BFGS: 120 15:32:39 9.616231 1.7072 BFGS: 121 15:32:39 9.407993 1.6594 BFGS: 122 15:32:39 9.206080 1.6121 BFGS: 123 15:32:39 9.010390 1.5653 BFGS: 124 15:32:39 8.820821 1.5191 BFGS: 125 15:32:39 8.637276 1.4734 BFGS: 126 15:32:39 8.459661 1.4283 BFGS: 127 15:32:39 8.287882 1.3837 BFGS: 128 15:32:39 8.121849 1.3396 BFGS: 129 15:32:39 7.961475 1.2960 BFGS: 130 15:32:39 7.806674 1.2529 BFGS: 131 15:32:39 7.656659 1.2336 BFGS: 132 15:32:39 7.510621 1.2179 BFGS: 133 15:32:39 7.368508 1.2024 BFGS: 134 15:32:39 7.230225 1.1871 BFGS: 135 15:32:39 7.095682 1.1720 BFGS: 136 15:32:39 6.964788 1.1570 BFGS: 137 15:32:39 6.837458 1.1423 BFGS: 138 15:32:39 6.713608 1.1277 BFGS: 139 15:32:39 6.593159 1.1133 BFGS: 140 15:32:39 6.475555 1.0991 BFGS: 141 15:32:39 6.359631 1.0851 BFGS: 142 15:32:39 6.245299 1.0712 BFGS: 143 15:32:39 6.132540 1.0576 BFGS: 144 15:32:39 6.021334 1.0440 BFGS: 145 15:32:39 5.911662 1.0307 BFGS: 146 15:32:39 5.803503 1.0175 BFGS: 147 15:32:39 5.696840 1.0044 BFGS: 148 15:32:39 5.591653 0.9915 BFGS: 149 15:32:39 5.487925 0.9788 BFGS: 150 15:32:39 5.385636 0.9661 BFGS: 151 15:32:39 5.284771 0.9537 BFGS: 152 15:32:39 5.185310 0.9413 BFGS: 153 15:32:39 5.087236 0.9291 BFGS: 154 15:32:39 4.990534 0.9170 BFGS: 155 15:32:39 4.895185 0.9050 BFGS: 156 15:32:39 4.801173 0.8932 BFGS: 157 15:32:39 4.708483 0.8815 BFGS: 158 15:32:39 4.617098 0.8698 BFGS: 159 15:32:39 4.527003 0.8584 BFGS: 160 15:32:39 4.438181 0.8470 BFGS: 161 15:32:39 4.350619 0.8357 BFGS: 162 15:32:39 4.264300 0.8246 BFGS: 163 15:32:39 4.179211 0.8135 BFGS: 164 15:32:39 4.095336 0.8026 BFGS: 165 15:32:39 4.012661 0.7918 BFGS: 166 15:32:39 3.931173 0.7810 BFGS: 167 15:32:39 3.850858 0.7704 BFGS: 168 15:32:39 3.771701 0.7599 BFGS: 169 15:32:39 3.693690 0.7494 BFGS: 170 15:32:39 3.616811 0.7391 BFGS: 171 15:32:39 3.541052 0.7289 BFGS: 172 15:32:39 3.466399 0.7188 BFGS: 173 15:32:39 3.392841 0.7087 BFGS: 174 15:32:39 3.320364 0.6988 BFGS: 175 15:32:39 3.248957 0.6889 BFGS: 176 15:32:39 3.178607 0.6791 BFGS: 177 15:32:39 3.109303 0.6695 BFGS: 178 15:32:39 3.041033 0.6599 BFGS: 179 15:32:39 2.973786 0.6504 BFGS: 180 15:32:39 2.907551 0.6410 BFGS: 181 15:32:39 2.842315 0.6317 BFGS: 182 15:32:39 2.778070 0.6224 BFGS: 183 15:32:39 2.714802 0.6133 BFGS: 184 15:32:39 2.652503 0.6042 BFGS: 185 15:32:39 2.591162 0.5952 BFGS: 186 15:32:39 2.530768 0.5863 BFGS: 187 15:32:39 2.471311 0.5775 BFGS: 188 15:32:39 2.412782 0.5687 BFGS: 189 15:32:39 2.355170 0.5600 BFGS: 190 15:32:39 2.298466 0.5514 BFGS: 191 15:32:39 2.242660 0.5429 BFGS: 192 15:32:39 2.187743 0.5345 BFGS: 193 15:32:39 2.133705 0.5261 BFGS: 194 15:32:39 2.080538 0.5178 BFGS: 195 15:32:39 2.028233 0.5096 BFGS: 196 15:32:39 1.976780 0.5015 BFGS: 197 15:32:39 1.926171 0.4934 BFGS: 198 15:32:39 1.876397 0.4854 BFGS: 199 15:32:39 1.827450 0.4775 BFGS: 200 15:32:39 1.779321 0.4696 BFGS: 201 15:32:39 1.732002 0.4618 BFGS: 202 15:32:39 1.685486 0.4541 BFGS: 203 15:32:39 1.639763 0.4465 BFGS: 204 15:32:39 1.594826 0.4389 BFGS: 205 15:32:39 1.550667 0.4314 BFGS: 206 15:32:39 1.507279 0.4239 BFGS: 207 15:32:39 1.464654 0.4165 BFGS: 208 15:32:39 1.422784 0.4092 BFGS: 209 15:32:39 1.381662 0.4020 BFGS: 210 15:32:39 1.341281 0.3948 BFGS: 211 15:32:39 1.301633 0.3877 BFGS: 212 15:32:39 1.262711 0.3806 BFGS: 213 15:32:39 1.224509 0.3736 BFGS: 214 15:32:39 1.187019 0.3667 BFGS: 215 15:32:39 1.150235 0.3598 BFGS: 216 15:32:39 1.114150 0.3530 BFGS: 217 15:32:39 1.078757 0.3462 BFGS: 218 15:32:39 1.044050 0.3395 BFGS: 219 15:32:39 1.010021 0.3329 BFGS: 220 15:32:39 0.976666 0.3263 BFGS: 221 15:32:39 0.943977 0.3198 BFGS: 222 15:32:39 0.911948 0.3133 BFGS: 223 15:32:39 0.880574 0.3069 BFGS: 224 15:32:39 0.849847 0.3006 BFGS: 225 15:32:39 0.819762 0.2943 BFGS: 226 15:32:39 0.790313 0.2880 BFGS: 227 15:32:39 0.761495 0.2818 BFGS: 228 15:32:39 0.733301 0.2757 BFGS: 229 15:32:39 0.705725 0.2696 BFGS: 230 15:32:39 0.678763 0.2636 BFGS: 231 15:32:39 0.652408 0.2576 BFGS: 232 15:32:39 0.626655 0.2517 BFGS: 233 15:32:39 0.601499 0.2458 BFGS: 234 15:32:39 0.576934 0.2400 BFGS: 235 15:32:39 0.552955 0.2343 BFGS: 236 15:32:39 0.529556 0.2285 BFGS: 237 15:32:39 0.506733 0.2229 BFGS: 238 15:32:39 0.484480 0.2173 BFGS: 239 15:32:39 0.462793 0.2117 BFGS: 240 15:32:39 0.441666 0.2062 BFGS: 241 15:32:39 0.421094 0.2007 BFGS: 242 15:32:39 0.401073 0.1953 BFGS: 243 15:32:39 0.381597 0.1899 BFGS: 244 15:32:39 0.362663 0.1845 BFGS: 245 15:32:39 0.344264 0.1793 BFGS: 246 15:32:39 0.326397 0.1740 BFGS: 247 15:32:39 0.309057 0.1688 BFGS: 248 15:32:39 0.292240 0.1637 BFGS: 249 15:32:39 0.275940 0.1586 BFGS: 250 15:32:39 0.260154 0.1535 BFGS: 251 15:32:39 0.244877 0.1485 BFGS: 252 15:32:39 0.230104 0.1435 BFGS: 253 15:32:39 0.215832 0.1386 BFGS: 254 15:32:39 0.202057 0.1337 BFGS: 255 15:32:39 0.188773 0.1288 BFGS: 256 15:32:39 0.175977 0.1240 BFGS: 257 15:32:39 0.163665 0.1193 BFGS: 258 15:32:39 0.151832 0.1145 BFGS: 259 15:32:40 0.140475 0.1098 BFGS: 260 15:32:40 0.129590 0.1052 BFGS: 261 15:32:40 0.119173 0.1006 BFGS: 262 15:32:40 0.109219 0.0960 BFGS: 263 15:32:40 0.099726 0.0915 BFGS: 264 15:32:40 0.090689 0.0870 BFGS: 265 15:32:40 0.082104 0.0825 BFGS: 266 15:32:40 0.073969 0.0781 BFGS: 267 15:32:40 0.066278 0.0738 BFGS: 268 15:32:40 0.059029 0.0694 BFGS: 269 15:32:40 0.052218 0.0651 BFGS: 270 15:32:40 0.045841 0.0608 BFGS: 271 15:32:40 0.039895 0.0566 BFGS: 272 15:32:40 0.034376 0.0524 BFGS: 273 15:32:40 0.029281 0.0482 BFGS: 274 15:32:40 0.024607 0.0441 BFGS: 275 15:32:40 0.020350 0.0400 BFGS: 276 15:32:40 0.016507 0.0360 BFGS: 277 15:32:40 0.013074 0.0319 BFGS: 278 15:32:40 0.010049 0.0279 BFGS: 279 15:32:40 0.007427 0.0240 BFGS: 280 15:32:40 0.005207 0.0201 BFGS: 281 15:32:40 0.003384 0.0162 BFGS: 282 15:32:40 0.001956 0.0123 BFGS: 283 15:32:40 0.000919 0.0085 BFGS: 284 15:32:40 0.000270 0.0046 BFGS: 285 15:32:40 0.000008 0.0017 BFGS: 286 15:32:40 0.000000 0.0009 BFGS: 287 15:32:40 0.000000 0.0004 BFGS: 288 15:32:40 0.000000 0.0000 BFGS: 289 15:32:40 -0.000000 0.0000 Minimization converged after 289 steps. Maximum force component: 2.1705748309905406e-12 eV/Angstrom Maximum stress component: 7.211876892845347e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.57728199] [0.66666666 0.33333334 0.07728199] [0.66666666 0.33333334 0.42271801] [0.33333333 0.66666667 0.92271801]] cellpar = Cell([[15.495182978865401, 3.34011710615642e-16, -1.0570672789720634e-33], [-7.7475914894327005, 13.419222095985672, -1.8787036884914933e-33], [-6.886510302600688e-35, -8.814844898072091e-34, 28.948920339307794]]) forces = [[ 9.05240352e-45 9.46826090e-45 -2.17057483e-12] [ 1.81461148e-45 9.46826090e-45 -2.17057483e-12] [-1.81461148e-45 -9.46826090e-45 2.17057483e-12] [-9.05240352e-45 -9.46826090e-45 2.17057483e-12]] stress = [-1.49893711e-46 -1.49893711e-46 -7.21187689e-15 7.25076181e-48 -4.19648096e-48 -3.03883203e-62] energy per atom = -4.440892098500626e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0