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 14:40:50 319.891489 88.425145 BFGS: 1 14:40:50 307.005123 83.923334 BFGS: 2 14:40:50 295.019088 79.899277 BFGS: 3 14:40:50 283.683716 76.209859 BFGS: 4 14:40:50 272.857716 72.688098 BFGS: 5 14:40:50 262.565498 69.358073 BFGS: 6 14:40:50 252.622224 66.198240 BFGS: 7 14:40:50 243.120270 63.186210 BFGS: 8 14:40:50 234.009251 60.535516 BFGS: 9 14:40:50 225.157776 57.914630 BFGS: 10 14:40:50 216.917552 55.428367 BFGS: 11 14:40:50 209.169294 53.052571 BFGS: 12 14:40:50 201.812562 50.769745 BFGS: 13 14:40:50 194.828615 48.614306 BFGS: 14 14:40:50 188.205802 46.612612 BFGS: 15 14:40:50 181.751843 44.658698 BFGS: 16 14:40:50 175.478100 42.773703 BFGS: 17 14:40:50 169.425588 40.983301 BFGS: 18 14:40:50 163.641279 39.254456 BFGS: 19 14:40:50 158.122577 37.585625 BFGS: 20 14:40:50 152.862547 36.032630 BFGS: 21 14:40:50 147.860641 34.571197 BFGS: 22 14:40:50 142.981634 33.134981 BFGS: 23 14:40:50 138.227276 31.723241 BFGS: 24 14:40:50 133.604610 30.357418 BFGS: 25 14:40:50 129.162490 29.151672 BFGS: 26 14:40:50 124.938263 28.051912 BFGS: 27 14:40:50 120.938395 26.993821 BFGS: 28 14:40:50 117.143216 25.976003 BFGS: 29 14:40:50 113.519553 25.011740 BFGS: 30 14:40:50 110.010025 24.085302 BFGS: 31 14:40:50 106.588092 23.175736 BFGS: 32 14:40:50 103.255030 22.282839 BFGS: 33 14:40:50 100.011718 21.496321 BFGS: 34 14:40:50 96.858620 20.747464 BFGS: 35 14:40:50 93.879180 20.071831 BFGS: 36 14:40:50 91.050801 19.420125 BFGS: 37 14:40:50 88.359757 18.789543 BFGS: 38 14:40:50 85.795668 18.178692 BFGS: 39 14:40:50 83.349640 17.586356 BFGS: 40 14:40:50 81.013973 17.011459 BFGS: 41 14:40:50 78.781936 16.453040 BFGS: 42 14:40:50 76.643617 15.952801 BFGS: 43 14:40:50 74.563994 15.469401 BFGS: 44 14:40:50 72.527375 14.993945 BFGS: 45 14:40:50 70.534080 14.526220 BFGS: 46 14:40:50 68.584291 14.066018 BFGS: 47 14:40:50 66.678074 13.613338 BFGS: 48 14:40:50 64.814542 13.204458 BFGS: 49 14:40:50 63.005264 12.803539 BFGS: 50 14:40:50 61.248749 12.410337 BFGS: 51 14:40:50 59.543608 12.024618 BFGS: 52 14:40:50 57.888550 11.646167 BFGS: 53 14:40:50 56.282368 11.274779 BFGS: 54 14:40:50 54.723931 10.910260 BFGS: 55 14:40:50 53.212184 10.552429 BFGS: 56 14:40:50 51.746133 10.201112 BFGS: 57 14:40:50 50.324842 9.858509 BFGS: 58 14:40:50 48.946463 9.560974 BFGS: 59 14:40:50 47.611196 9.270083 BFGS: 60 14:40:50 46.309385 8.983463 BFGS: 61 14:40:50 45.040204 8.701047 BFGS: 62 14:40:50 43.802915 8.422772 BFGS: 63 14:40:50 42.596857 8.164460 BFGS: 64 14:40:50 41.421438 7.921789 BFGS: 65 14:40:50 40.276128 7.683236 BFGS: 66 14:40:50 39.160118 7.456571 BFGS: 67 14:40:50 38.072658 7.243633 BFGS: 68 14:40:50 37.015621 7.034213 BFGS: 69 14:40:50 35.988762 6.828335 BFGS: 70 14:40:50 34.990464 6.647720 BFGS: 71 14:40:50 34.018032 6.475251 BFGS: 72 14:40:50 33.071153 6.305862 BFGS: 73 14:40:50 32.149505 6.139543 BFGS: 74 14:40:50 31.252744 5.976277 BFGS: 75 14:40:50 30.380508 5.816042 BFGS: 76 14:40:50 29.532418 5.658810 BFGS: 77 14:40:50 28.708084 5.504553 BFGS: 78 14:40:50 27.907104 5.353234 BFGS: 79 14:40:50 27.129068 5.204818 BFGS: 80 14:40:50 26.373560 5.059265 BFGS: 81 14:40:50 25.640159 4.916874 BFGS: 82 14:40:50 24.928441 4.789824 BFGS: 83 14:40:50 24.237981 4.665915 BFGS: 84 14:40:50 23.568352 4.545045 BFGS: 85 14:40:50 22.919130 4.427114 BFGS: 86 14:40:50 22.289890 4.312024 BFGS: 87 14:40:50 21.680210 4.199680 BFGS: 88 14:40:50 21.089673 4.089989 BFGS: 89 14:40:50 20.517864 3.982857 BFGS: 90 14:40:50 19.964373 3.878196 BFGS: 91 14:40:50 19.428793 3.775917 BFGS: 92 14:40:50 18.910725 3.675937 BFGS: 93 14:40:50 18.409775 3.578171 BFGS: 94 14:40:50 17.925552 3.482539 BFGS: 95 14:40:50 17.457674 3.388963 BFGS: 96 14:40:50 17.005766 3.297366 BFGS: 97 14:40:50 16.569455 3.207675 BFGS: 98 14:40:50 16.148380 3.119818 BFGS: 99 14:40:50 15.742184 3.033728 BFGS: 100 14:40:50 15.350515 2.949338 BFGS: 101 14:40:50 14.973032 2.866585 BFGS: 102 14:40:50 14.609174 2.786098 BFGS: 103 14:40:50 14.257227 2.707658 BFGS: 104 14:40:50 13.916555 2.630811 BFGS: 105 14:40:50 13.586764 2.560931 BFGS: 106 14:40:50 13.266406 2.497042 BFGS: 107 14:40:50 12.954982 2.433473 BFGS: 108 14:40:50 12.652224 2.370238 BFGS: 109 14:40:50 12.357884 2.307355 BFGS: 110 14:40:50 12.071730 2.244837 BFGS: 111 14:40:50 11.793545 2.182702 BFGS: 112 14:40:50 11.523129 2.120964 BFGS: 113 14:40:50 11.260292 2.059637 BFGS: 114 14:40:50 11.004654 2.006839 BFGS: 115 14:40:50 10.756124 1.955393 BFGS: 116 14:40:50 10.514605 1.904565 BFGS: 117 14:40:50 10.279973 1.854345 BFGS: 118 14:40:50 10.052111 1.804725 BFGS: 119 14:40:50 9.830901 1.755696 BFGS: 120 14:40:50 9.616231 1.707248 BFGS: 121 14:40:50 9.407993 1.659372 BFGS: 122 14:40:50 9.206080 1.612062 BFGS: 123 14:40:50 9.010390 1.565307 BFGS: 124 14:40:50 8.820821 1.519101 BFGS: 125 14:40:50 8.637276 1.473435 BFGS: 126 14:40:50 8.459661 1.428302 BFGS: 127 14:40:50 8.287882 1.383694 BFGS: 128 14:40:50 8.121849 1.339604 BFGS: 129 14:40:50 7.961475 1.296025 BFGS: 130 14:40:50 7.806674 1.252949 BFGS: 131 14:40:50 7.656659 1.233564 BFGS: 132 14:40:50 7.510621 1.217908 BFGS: 133 14:40:50 7.368508 1.202424 BFGS: 134 14:40:50 7.230225 1.187116 BFGS: 135 14:40:50 7.095682 1.171987 BFGS: 136 14:40:50 6.964788 1.157041 BFGS: 137 14:40:50 6.837458 1.142279 BFGS: 138 14:40:50 6.713608 1.127703 BFGS: 139 14:40:50 6.593159 1.113315 BFGS: 140 14:40:50 6.475555 1.099115 BFGS: 141 14:40:50 6.359631 1.085094 BFGS: 142 14:40:50 6.245299 1.071246 BFGS: 143 14:40:50 6.132540 1.057566 BFGS: 144 14:40:50 6.021334 1.044049 BFGS: 145 14:40:50 5.911662 1.030692 BFGS: 146 14:40:50 5.803503 1.017488 BFGS: 147 14:40:50 5.696840 1.004436 BFGS: 148 14:40:50 5.591653 0.991530 BFGS: 149 14:40:50 5.487925 0.978767 BFGS: 150 14:40:50 5.385636 0.966144 BFGS: 151 14:40:50 5.284771 0.953658 BFGS: 152 14:40:50 5.185310 0.941306 BFGS: 153 14:40:50 5.087236 0.929084 BFGS: 154 14:40:50 4.990534 0.916990 BFGS: 155 14:40:50 4.895185 0.905022 BFGS: 156 14:40:50 4.801173 0.893177 BFGS: 157 14:40:50 4.708483 0.881453 BFGS: 158 14:40:50 4.617098 0.869846 BFGS: 159 14:40:50 4.527003 0.858357 BFGS: 160 14:40:50 4.438181 0.846981 BFGS: 161 14:40:50 4.350619 0.835718 BFGS: 162 14:40:50 4.264300 0.824565 BFGS: 163 14:40:50 4.179211 0.813521 BFGS: 164 14:40:50 4.095336 0.802584 BFGS: 165 14:40:50 4.012661 0.791753 BFGS: 166 14:40:51 3.931173 0.781025 BFGS: 167 14:40:51 3.850858 0.770399 BFGS: 168 14:40:51 3.771701 0.759875 BFGS: 169 14:40:51 3.693690 0.749449 BFGS: 170 14:40:51 3.616811 0.739122 BFGS: 171 14:40:51 3.541052 0.728892 BFGS: 172 14:40:51 3.466399 0.718757 BFGS: 173 14:40:51 3.392841 0.708717 BFGS: 174 14:40:51 3.320364 0.698769 BFGS: 175 14:40:51 3.248957 0.688914 BFGS: 176 14:40:51 3.178607 0.679150 BFGS: 177 14:40:51 3.109303 0.669475 BFGS: 178 14:40:51 3.041033 0.659889 BFGS: 179 14:40:51 2.973786 0.650391 BFGS: 180 14:40:51 2.907551 0.640980 BFGS: 181 14:40:51 2.842315 0.631654 BFGS: 182 14:40:51 2.778070 0.622413 BFGS: 183 14:40:51 2.714802 0.613257 BFGS: 184 14:40:51 2.652503 0.604183 BFGS: 185 14:40:51 2.591162 0.595191 BFGS: 186 14:40:51 2.530768 0.586280 BFGS: 187 14:40:51 2.471311 0.577450 BFGS: 188 14:40:51 2.412782 0.568700 BFGS: 189 14:40:51 2.355170 0.560028 BFGS: 190 14:40:51 2.298466 0.551434 BFGS: 191 14:40:51 2.242660 0.542917 BFGS: 192 14:40:51 2.187743 0.534477 BFGS: 193 14:40:51 2.133705 0.526112 BFGS: 194 14:40:51 2.080538 0.517822 BFGS: 195 14:40:51 2.028233 0.509606 BFGS: 196 14:40:51 1.976780 0.501464 BFGS: 197 14:40:51 1.926171 0.493394 BFGS: 198 14:40:51 1.876397 0.485396 BFGS: 199 14:40:51 1.827450 0.477469 BFGS: 200 14:40:51 1.779321 0.469613 BFGS: 201 14:40:51 1.732002 0.461826 BFGS: 202 14:40:51 1.685486 0.454109 BFGS: 203 14:40:51 1.639763 0.446461 BFGS: 204 14:40:51 1.594826 0.438880 BFGS: 205 14:40:51 1.550667 0.431366 BFGS: 206 14:40:51 1.507279 0.423919 BFGS: 207 14:40:51 1.464654 0.416538 BFGS: 208 14:40:51 1.422784 0.409222 BFGS: 209 14:40:51 1.381662 0.401971 BFGS: 210 14:40:51 1.341281 0.394784 BFGS: 211 14:40:51 1.301633 0.387660 BFGS: 212 14:40:51 1.262711 0.380600 BFGS: 213 14:40:51 1.224509 0.373601 BFGS: 214 14:40:51 1.187019 0.366664 BFGS: 215 14:40:51 1.150235 0.359789 BFGS: 216 14:40:51 1.114150 0.352973 BFGS: 217 14:40:51 1.078757 0.346218 BFGS: 218 14:40:51 1.044050 0.339522 BFGS: 219 14:40:51 1.010021 0.332885 BFGS: 220 14:40:51 0.976666 0.326306 BFGS: 221 14:40:51 0.943977 0.319785 BFGS: 222 14:40:51 0.911948 0.313321 BFGS: 223 14:40:51 0.880574 0.306914 BFGS: 224 14:40:51 0.849847 0.300563 BFGS: 225 14:40:51 0.819762 0.294268 BFGS: 226 14:40:51 0.790313 0.288027 BFGS: 227 14:40:51 0.761495 0.281841 BFGS: 228 14:40:51 0.733301 0.275709 BFGS: 229 14:40:51 0.705725 0.269631 BFGS: 230 14:40:51 0.678763 0.263606 BFGS: 231 14:40:51 0.652408 0.257633 BFGS: 232 14:40:51 0.626655 0.251712 BFGS: 233 14:40:51 0.601499 0.245843 BFGS: 234 14:40:51 0.576934 0.240025 BFGS: 235 14:40:51 0.552955 0.234257 BFGS: 236 14:40:51 0.529556 0.228540 BFGS: 237 14:40:51 0.506733 0.222872 BFGS: 238 14:40:51 0.484480 0.217253 BFGS: 239 14:40:51 0.462793 0.211683 BFGS: 240 14:40:51 0.441666 0.206161 BFGS: 241 14:40:51 0.421094 0.200688 BFGS: 242 14:40:51 0.401073 0.195261 BFGS: 243 14:40:51 0.381597 0.189881 BFGS: 244 14:40:51 0.362663 0.184548 BFGS: 245 14:40:51 0.344264 0.179261 BFGS: 246 14:40:51 0.326397 0.174020 BFGS: 247 14:40:51 0.309057 0.168823 BFGS: 248 14:40:51 0.292240 0.163672 BFGS: 249 14:40:51 0.275940 0.158564 BFGS: 250 14:40:51 0.260154 0.153501 BFGS: 251 14:40:51 0.244877 0.148481 BFGS: 252 14:40:51 0.230104 0.143504 BFGS: 253 14:40:51 0.215832 0.138570 BFGS: 254 14:40:51 0.202057 0.133678 BFGS: 255 14:40:51 0.188773 0.128828 BFGS: 256 14:40:51 0.175977 0.124019 BFGS: 257 14:40:51 0.163665 0.119252 BFGS: 258 14:40:51 0.151832 0.114525 BFGS: 259 14:40:51 0.140475 0.109838 BFGS: 260 14:40:51 0.129590 0.105192 BFGS: 261 14:40:51 0.119173 0.100584 BFGS: 262 14:40:51 0.109219 0.096016 BFGS: 263 14:40:51 0.099726 0.091487 BFGS: 264 14:40:51 0.090689 0.086996 BFGS: 265 14:40:51 0.082104 0.082543 BFGS: 266 14:40:51 0.073969 0.078128 BFGS: 267 14:40:51 0.066278 0.073750 BFGS: 268 14:40:51 0.059029 0.069409 BFGS: 269 14:40:51 0.052218 0.065104 BFGS: 270 14:40:51 0.045841 0.060836 BFGS: 271 14:40:51 0.039895 0.056603 BFGS: 272 14:40:51 0.034376 0.052406 BFGS: 273 14:40:51 0.029281 0.048244 BFGS: 274 14:40:51 0.024607 0.044116 BFGS: 275 14:40:51 0.020350 0.040023 BFGS: 276 14:40:51 0.016507 0.035963 BFGS: 277 14:40:51 0.013074 0.031937 BFGS: 278 14:40:51 0.010049 0.027944 BFGS: 279 14:40:51 0.007427 0.023983 BFGS: 280 14:40:51 0.005207 0.020054 BFGS: 281 14:40:51 0.003384 0.016157 BFGS: 282 14:40:51 0.001956 0.012290 BFGS: 283 14:40:51 0.000919 0.008452 BFGS: 284 14:40:51 0.000270 0.004643 BFGS: 285 14:40:51 0.000008 0.001707 BFGS: 286 14:40:51 0.000000 0.000863 BFGS: 287 14:40:51 0.000000 0.000377 BFGS: 288 14:40:51 0.000000 0.000000 BFGS: 289 14:40:51 -0.000000 0.000000 Minimization converged after 289 steps. Maximum force component: 2.1707524666744833e-12 eV/Angstrom Maximum stress component: 7.212467099028943e-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([[15.495182978861136, -9.776605304222037e-17, 9.931579481544637e-35], [-7.747591489430568, 13.419222095981981, 2.167791521331955e-34], [-3.6873750361100076e-35, 1.1593882187025922e-35, 28.948920339318455]]) forces = [[-7.40598348e-47 -1.43483280e-45 -2.17075247e-12] [-7.38556807e-47 -1.43495067e-45 -2.17075247e-12] [ 7.38556807e-47 1.43495067e-45 2.17075247e-12] [ 7.40598348e-47 1.43483280e-45 2.17075247e-12]] stress = [-1.42261204e-47 -1.42261204e-47 -7.21246710e-15 5.61000101e-48 -2.22526007e-48 5.76769728e-63] 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