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 16:26:20 319.891489 88.425145 BFGS: 1 16:26:20 307.005123 83.923334 BFGS: 2 16:26:20 295.019088 79.899277 BFGS: 3 16:26:20 283.683716 76.209859 BFGS: 4 16:26:20 272.857716 72.688098 BFGS: 5 16:26:20 262.565498 69.358073 BFGS: 6 16:26:20 252.622224 66.198240 BFGS: 7 16:26:21 243.120270 63.186210 BFGS: 8 16:26:21 234.009251 60.535516 BFGS: 9 16:26:21 225.157776 57.914630 BFGS: 10 16:26:21 216.917552 55.428367 BFGS: 11 16:26:21 209.169294 53.052571 BFGS: 12 16:26:21 201.812562 50.769745 BFGS: 13 16:26:21 194.828615 48.614306 BFGS: 14 16:26:21 188.205802 46.612612 BFGS: 15 16:26:21 181.751843 44.658698 BFGS: 16 16:26:21 175.478100 42.773703 BFGS: 17 16:26:21 169.425588 40.983301 BFGS: 18 16:26:21 163.641279 39.254456 BFGS: 19 16:26:21 158.122577 37.585625 BFGS: 20 16:26:21 152.862547 36.032630 BFGS: 21 16:26:21 147.860641 34.571197 BFGS: 22 16:26:21 142.981634 33.134981 BFGS: 23 16:26:21 138.227276 31.723241 BFGS: 24 16:26:21 133.604610 30.357418 BFGS: 25 16:26:21 129.162490 29.151672 BFGS: 26 16:26:21 124.938263 28.051912 BFGS: 27 16:26:21 120.938395 26.993821 BFGS: 28 16:26:21 117.143216 25.976003 BFGS: 29 16:26:21 113.519553 25.011740 BFGS: 30 16:26:21 110.010025 24.085302 BFGS: 31 16:26:21 106.588092 23.175736 BFGS: 32 16:26:21 103.255030 22.282839 BFGS: 33 16:26:21 100.011718 21.496321 BFGS: 34 16:26:21 96.858620 20.747464 BFGS: 35 16:26:21 93.879180 20.071831 BFGS: 36 16:26:21 91.050801 19.420125 BFGS: 37 16:26:21 88.359757 18.789543 BFGS: 38 16:26:21 85.795668 18.178692 BFGS: 39 16:26:21 83.349640 17.586356 BFGS: 40 16:26:21 81.013973 17.011459 BFGS: 41 16:26:21 78.781936 16.453040 BFGS: 42 16:26:21 76.643617 15.952801 BFGS: 43 16:26:21 74.563994 15.469401 BFGS: 44 16:26:21 72.527375 14.993945 BFGS: 45 16:26:21 70.534080 14.526220 BFGS: 46 16:26:21 68.584291 14.066018 BFGS: 47 16:26:21 66.678074 13.613338 BFGS: 48 16:26:21 64.814542 13.204458 BFGS: 49 16:26:21 63.005264 12.803539 BFGS: 50 16:26:21 61.248749 12.410337 BFGS: 51 16:26:21 59.543608 12.024618 BFGS: 52 16:26:21 57.888550 11.646167 BFGS: 53 16:26:21 56.282368 11.274779 BFGS: 54 16:26:21 54.723931 10.910260 BFGS: 55 16:26:21 53.212184 10.552429 BFGS: 56 16:26:21 51.746133 10.201112 BFGS: 57 16:26:21 50.324842 9.858509 BFGS: 58 16:26:21 48.946463 9.560974 BFGS: 59 16:26:21 47.611196 9.270083 BFGS: 60 16:26:21 46.309385 8.983463 BFGS: 61 16:26:21 45.040204 8.701047 BFGS: 62 16:26:21 43.802915 8.422772 BFGS: 63 16:26:21 42.596857 8.164460 BFGS: 64 16:26:21 41.421438 7.921789 BFGS: 65 16:26:21 40.276128 7.683236 BFGS: 66 16:26:21 39.160118 7.456571 BFGS: 67 16:26:21 38.072658 7.243633 BFGS: 68 16:26:21 37.015621 7.034213 BFGS: 69 16:26:21 35.988762 6.828335 BFGS: 70 16:26:21 34.990464 6.647720 BFGS: 71 16:26:21 34.018032 6.475251 BFGS: 72 16:26:21 33.071153 6.305862 BFGS: 73 16:26:21 32.149505 6.139543 BFGS: 74 16:26:21 31.252744 5.976277 BFGS: 75 16:26:21 30.380508 5.816042 BFGS: 76 16:26:21 29.532418 5.658810 BFGS: 77 16:26:21 28.708084 5.504553 BFGS: 78 16:26:21 27.907104 5.353234 BFGS: 79 16:26:21 27.129068 5.204818 BFGS: 80 16:26:21 26.373560 5.059265 BFGS: 81 16:26:21 25.640159 4.916874 BFGS: 82 16:26:21 24.928441 4.789824 BFGS: 83 16:26:21 24.237981 4.665915 BFGS: 84 16:26:21 23.568352 4.545045 BFGS: 85 16:26:21 22.919130 4.427114 BFGS: 86 16:26:21 22.289890 4.312024 BFGS: 87 16:26:21 21.680210 4.199680 BFGS: 88 16:26:21 21.089673 4.089989 BFGS: 89 16:26:21 20.517864 3.982857 BFGS: 90 16:26:21 19.964373 3.878196 BFGS: 91 16:26:21 19.428793 3.775917 BFGS: 92 16:26:21 18.910725 3.675937 BFGS: 93 16:26:21 18.409775 3.578171 BFGS: 94 16:26:21 17.925552 3.482539 BFGS: 95 16:26:21 17.457674 3.388963 BFGS: 96 16:26:21 17.005766 3.297366 BFGS: 97 16:26:21 16.569455 3.207675 BFGS: 98 16:26:21 16.148380 3.119818 BFGS: 99 16:26:21 15.742184 3.033728 BFGS: 100 16:26:21 15.350515 2.949338 BFGS: 101 16:26:21 14.973032 2.866585 BFGS: 102 16:26:21 14.609174 2.786098 BFGS: 103 16:26:21 14.257227 2.707658 BFGS: 104 16:26:21 13.916555 2.630811 BFGS: 105 16:26:21 13.586764 2.560931 BFGS: 106 16:26:21 13.266406 2.497042 BFGS: 107 16:26:21 12.954982 2.433473 BFGS: 108 16:26:21 12.652224 2.370238 BFGS: 109 16:26:21 12.357884 2.307355 BFGS: 110 16:26:21 12.071730 2.244837 BFGS: 111 16:26:21 11.793545 2.182702 BFGS: 112 16:26:21 11.523129 2.120964 BFGS: 113 16:26:21 11.260292 2.059637 BFGS: 114 16:26:21 11.004654 2.006839 BFGS: 115 16:26:21 10.756124 1.955393 BFGS: 116 16:26:21 10.514605 1.904565 BFGS: 117 16:26:21 10.279973 1.854345 BFGS: 118 16:26:21 10.052111 1.804725 BFGS: 119 16:26:21 9.830901 1.755696 BFGS: 120 16:26:21 9.616231 1.707248 BFGS: 121 16:26:21 9.407993 1.659372 BFGS: 122 16:26:21 9.206080 1.612062 BFGS: 123 16:26:21 9.010390 1.565307 BFGS: 124 16:26:21 8.820821 1.519101 BFGS: 125 16:26:21 8.637276 1.473435 BFGS: 126 16:26:21 8.459661 1.428302 BFGS: 127 16:26:21 8.287882 1.383694 BFGS: 128 16:26:21 8.121849 1.339604 BFGS: 129 16:26:21 7.961475 1.296025 BFGS: 130 16:26:21 7.806674 1.252949 BFGS: 131 16:26:21 7.656659 1.233564 BFGS: 132 16:26:21 7.510621 1.217908 BFGS: 133 16:26:21 7.368508 1.202424 BFGS: 134 16:26:21 7.230225 1.187116 BFGS: 135 16:26:21 7.095682 1.171987 BFGS: 136 16:26:21 6.964788 1.157041 BFGS: 137 16:26:21 6.837458 1.142279 BFGS: 138 16:26:21 6.713608 1.127703 BFGS: 139 16:26:21 6.593159 1.113315 BFGS: 140 16:26:21 6.475555 1.099115 BFGS: 141 16:26:21 6.359631 1.085094 BFGS: 142 16:26:21 6.245299 1.071246 BFGS: 143 16:26:21 6.132540 1.057566 BFGS: 144 16:26:21 6.021334 1.044049 BFGS: 145 16:26:21 5.911662 1.030692 BFGS: 146 16:26:21 5.803503 1.017488 BFGS: 147 16:26:21 5.696840 1.004436 BFGS: 148 16:26:21 5.591653 0.991530 BFGS: 149 16:26:21 5.487925 0.978767 BFGS: 150 16:26:21 5.385636 0.966144 BFGS: 151 16:26:21 5.284771 0.953658 BFGS: 152 16:26:21 5.185310 0.941306 BFGS: 153 16:26:21 5.087236 0.929084 BFGS: 154 16:26:21 4.990534 0.916990 BFGS: 155 16:26:21 4.895185 0.905022 BFGS: 156 16:26:21 4.801173 0.893177 BFGS: 157 16:26:21 4.708483 0.881453 BFGS: 158 16:26:21 4.617098 0.869846 BFGS: 159 16:26:21 4.527003 0.858357 BFGS: 160 16:26:21 4.438181 0.846981 BFGS: 161 16:26:21 4.350619 0.835718 BFGS: 162 16:26:21 4.264300 0.824565 BFGS: 163 16:26:21 4.179211 0.813521 BFGS: 164 16:26:21 4.095336 0.802584 BFGS: 165 16:26:21 4.012661 0.791753 BFGS: 166 16:26:21 3.931173 0.781025 BFGS: 167 16:26:21 3.850858 0.770399 BFGS: 168 16:26:21 3.771701 0.759875 BFGS: 169 16:26:21 3.693690 0.749449 BFGS: 170 16:26:21 3.616811 0.739122 BFGS: 171 16:26:21 3.541052 0.728892 BFGS: 172 16:26:21 3.466399 0.718757 BFGS: 173 16:26:21 3.392841 0.708717 BFGS: 174 16:26:21 3.320364 0.698769 BFGS: 175 16:26:21 3.248957 0.688914 BFGS: 176 16:26:21 3.178607 0.679150 BFGS: 177 16:26:21 3.109303 0.669475 BFGS: 178 16:26:21 3.041033 0.659889 BFGS: 179 16:26:21 2.973786 0.650391 BFGS: 180 16:26:21 2.907551 0.640980 BFGS: 181 16:26:21 2.842315 0.631654 BFGS: 182 16:26:21 2.778070 0.622413 BFGS: 183 16:26:21 2.714802 0.613257 BFGS: 184 16:26:21 2.652503 0.604183 BFGS: 185 16:26:21 2.591162 0.595191 BFGS: 186 16:26:21 2.530768 0.586280 BFGS: 187 16:26:21 2.471311 0.577450 BFGS: 188 16:26:21 2.412782 0.568700 BFGS: 189 16:26:21 2.355170 0.560028 BFGS: 190 16:26:21 2.298466 0.551434 BFGS: 191 16:26:21 2.242660 0.542917 BFGS: 192 16:26:21 2.187743 0.534477 BFGS: 193 16:26:21 2.133705 0.526112 BFGS: 194 16:26:21 2.080538 0.517822 BFGS: 195 16:26:21 2.028233 0.509606 BFGS: 196 16:26:21 1.976780 0.501464 BFGS: 197 16:26:21 1.926171 0.493394 BFGS: 198 16:26:22 1.876397 0.485396 BFGS: 199 16:26:22 1.827450 0.477469 BFGS: 200 16:26:22 1.779321 0.469613 BFGS: 201 16:26:22 1.732002 0.461826 BFGS: 202 16:26:22 1.685486 0.454109 BFGS: 203 16:26:22 1.639763 0.446461 BFGS: 204 16:26:22 1.594826 0.438880 BFGS: 205 16:26:22 1.550667 0.431366 BFGS: 206 16:26:22 1.507279 0.423919 BFGS: 207 16:26:22 1.464654 0.416538 BFGS: 208 16:26:22 1.422784 0.409222 BFGS: 209 16:26:22 1.381662 0.401971 BFGS: 210 16:26:22 1.341281 0.394784 BFGS: 211 16:26:22 1.301633 0.387660 BFGS: 212 16:26:22 1.262711 0.380600 BFGS: 213 16:26:22 1.224509 0.373601 BFGS: 214 16:26:22 1.187019 0.366664 BFGS: 215 16:26:22 1.150235 0.359789 BFGS: 216 16:26:22 1.114150 0.352973 BFGS: 217 16:26:22 1.078757 0.346218 BFGS: 218 16:26:22 1.044050 0.339522 BFGS: 219 16:26:22 1.010021 0.332885 BFGS: 220 16:26:22 0.976666 0.326306 BFGS: 221 16:26:22 0.943977 0.319785 BFGS: 222 16:26:22 0.911948 0.313321 BFGS: 223 16:26:22 0.880574 0.306914 BFGS: 224 16:26:22 0.849847 0.300563 BFGS: 225 16:26:22 0.819762 0.294268 BFGS: 226 16:26:22 0.790313 0.288027 BFGS: 227 16:26:22 0.761495 0.281841 BFGS: 228 16:26:22 0.733301 0.275709 BFGS: 229 16:26:22 0.705725 0.269631 BFGS: 230 16:26:22 0.678763 0.263606 BFGS: 231 16:26:22 0.652408 0.257633 BFGS: 232 16:26:22 0.626655 0.251712 BFGS: 233 16:26:22 0.601499 0.245843 BFGS: 234 16:26:22 0.576934 0.240025 BFGS: 235 16:26:22 0.552955 0.234257 BFGS: 236 16:26:22 0.529556 0.228540 BFGS: 237 16:26:22 0.506733 0.222872 BFGS: 238 16:26:22 0.484480 0.217253 BFGS: 239 16:26:22 0.462793 0.211683 BFGS: 240 16:26:22 0.441666 0.206161 BFGS: 241 16:26:22 0.421094 0.200688 BFGS: 242 16:26:22 0.401073 0.195261 BFGS: 243 16:26:22 0.381597 0.189881 BFGS: 244 16:26:22 0.362663 0.184548 BFGS: 245 16:26:22 0.344264 0.179261 BFGS: 246 16:26:22 0.326397 0.174020 BFGS: 247 16:26:22 0.309057 0.168823 BFGS: 248 16:26:22 0.292240 0.163672 BFGS: 249 16:26:22 0.275940 0.158564 BFGS: 250 16:26:22 0.260154 0.153501 BFGS: 251 16:26:22 0.244877 0.148481 BFGS: 252 16:26:22 0.230104 0.143504 BFGS: 253 16:26:22 0.215832 0.138570 BFGS: 254 16:26:22 0.202057 0.133678 BFGS: 255 16:26:22 0.188773 0.128828 BFGS: 256 16:26:22 0.175977 0.124019 BFGS: 257 16:26:22 0.163665 0.119252 BFGS: 258 16:26:22 0.151832 0.114525 BFGS: 259 16:26:22 0.140475 0.109838 BFGS: 260 16:26:22 0.129590 0.105192 BFGS: 261 16:26:22 0.119173 0.100584 BFGS: 262 16:26:22 0.109219 0.096016 BFGS: 263 16:26:22 0.099726 0.091487 BFGS: 264 16:26:22 0.090689 0.086996 BFGS: 265 16:26:22 0.082104 0.082543 BFGS: 266 16:26:22 0.073969 0.078128 BFGS: 267 16:26:22 0.066278 0.073750 BFGS: 268 16:26:22 0.059029 0.069409 BFGS: 269 16:26:22 0.052218 0.065104 BFGS: 270 16:26:22 0.045841 0.060836 BFGS: 271 16:26:22 0.039895 0.056603 BFGS: 272 16:26:22 0.034376 0.052406 BFGS: 273 16:26:22 0.029281 0.048244 BFGS: 274 16:26:22 0.024607 0.044116 BFGS: 275 16:26:22 0.020350 0.040023 BFGS: 276 16:26:22 0.016507 0.035963 BFGS: 277 16:26:22 0.013074 0.031937 BFGS: 278 16:26:22 0.010049 0.027944 BFGS: 279 16:26:22 0.007427 0.023983 BFGS: 280 16:26:22 0.005207 0.020054 BFGS: 281 16:26:22 0.003384 0.016157 BFGS: 282 16:26:22 0.001956 0.012290 BFGS: 283 16:26:22 0.000919 0.008452 BFGS: 284 16:26:22 0.000270 0.004643 BFGS: 285 16:26:22 0.000008 0.001707 BFGS: 286 16:26:22 0.000000 0.000863 BFGS: 287 16:26:22 0.000000 0.000377 BFGS: 288 16:26:22 0.000000 0.000000 BFGS: 289 16:26:22 -0.000000 0.000000 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