element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_116_eij_j Parameter names: ['a', 'c/a', 'x1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6077', '1.2285213', '0.32350573', '0.61245358', '0.30928485', '0.33451123', '0.92969747', '0.53893147', '0.23999312', '0.90370434'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.32350573 0.32350573 0.25 ] [0. 0.5 0.61245358] [0.30928485 0.33451123 0.92969747] [0.53893147 0.23999312 0.90370434]] spacegroup = 116 cell = [[6.6077, 0, 0], [0, 6.6077, 0], [0, 0, 8.1177]] ========================================= Step Time Energy fmax BFGS: 0 15:42:14 -34.133355 1.3320 BFGS: 1 15:42:15 -34.411743 1.0799 BFGS: 2 15:42:15 -34.783872 0.4229 BFGS: 3 15:42:15 -34.827423 0.3397 BFGS: 4 15:42:15 -34.852582 0.2977 BFGS: 5 15:42:15 -34.877667 0.1114 BFGS: 6 15:42:15 -34.881753 0.0693 BFGS: 7 15:42:15 -34.883314 0.0734 BFGS: 8 15:42:15 -34.885275 0.0723 BFGS: 9 15:42:15 -34.888828 0.0855 BFGS: 10 15:42:15 -34.892596 0.0958 BFGS: 11 15:42:15 -34.896016 0.1083 BFGS: 12 15:42:15 -34.898939 0.1152 BFGS: 13 15:42:15 -34.902234 0.1185 BFGS: 14 15:42:15 -34.905910 0.1176 BFGS: 15 15:42:15 -34.909642 0.1150 BFGS: 16 15:42:15 -34.914051 0.1518 BFGS: 17 15:42:15 -34.921132 0.1889 BFGS: 18 15:42:15 -34.929072 0.2017 BFGS: 19 15:42:15 -34.938182 0.1923 BFGS: 20 15:42:15 -34.948492 0.1565 BFGS: 21 15:42:15 -34.958920 0.1021 BFGS: 22 15:42:15 -34.963766 0.1064 BFGS: 23 15:42:15 -34.965924 0.1073 BFGS: 24 15:42:15 -34.969602 0.1083 BFGS: 25 15:42:15 -34.973380 0.1105 BFGS: 26 15:42:16 -34.978586 0.1146 BFGS: 27 15:42:17 -34.983360 0.1178 BFGS: 28 15:42:17 -34.988049 0.1186 BFGS: 29 15:42:17 -34.993787 0.1156 BFGS: 30 15:42:18 -35.000885 0.1312 BFGS: 31 15:42:18 -35.008473 0.1345 BFGS: 32 15:42:18 -35.016252 0.1274 BFGS: 33 15:42:19 -35.023703 0.1131 BFGS: 34 15:42:19 -35.030291 0.0960 BFGS: 35 15:42:19 -35.035678 0.0879 BFGS: 36 15:42:19 -35.039978 0.1007 BFGS: 37 15:42:19 -35.043898 0.1080 BFGS: 38 15:42:19 -35.048337 0.1077 BFGS: 39 15:42:19 -35.053519 0.1150 BFGS: 40 15:42:19 -35.059406 0.1138 BFGS: 41 15:42:19 -35.065161 0.1031 BFGS: 42 15:42:19 -35.071020 0.0770 BFGS: 43 15:42:19 -35.073913 0.0496 BFGS: 44 15:42:19 -35.074504 0.0233 BFGS: 45 15:42:19 -35.075347 0.0074 BFGS: 46 15:42:19 -35.075400 0.0060 BFGS: 47 15:42:19 -35.075419 0.0058 BFGS: 48 15:42:20 -35.075422 0.0058 BFGS: 49 15:42:20 -35.075435 0.0061 BFGS: 50 15:42:21 -35.075445 0.0061 BFGS: 51 15:42:21 -35.075456 0.0059 BFGS: 52 15:42:21 -35.075463 0.0056 BFGS: 53 15:42:21 -35.075470 0.0050 BFGS: 54 15:42:22 -35.075481 0.0048 BFGS: 55 15:42:22 -35.075502 0.0053 BFGS: 56 15:42:22 -35.075535 0.0049 BFGS: 57 15:42:22 -35.075566 0.0030 BFGS: 58 15:42:22 -35.075578 0.0009 BFGS: 59 15:42:22 -35.075580 0.0002 BFGS: 60 15:42:22 -35.075580 0.0000 BFGS: 61 15:42:22 -35.075580 0.0000 BFGS: 62 15:42:22 -35.075580 0.0000 BFGS: 63 15:42:22 -35.075580 0.0000 BFGS: 64 15:42:22 -35.075580 0.0000 BFGS: 65 15:42:22 -35.075580 0.0000 BFGS: 66 15:42:22 -35.075580 0.0000 Minimization converged after 66 steps. Maximum force component: 4.270046983752624e-09 eV/Angstrom Maximum stress component: 7.7260221658828e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.35585779 0.35585779 0.25 ] [0.64414221 0.64414221 0.25 ] [0.35585779 0.64414221 0.75 ] [0.64414221 0.35585779 0.75 ] [1. 0.5 0.64049288] [0.5 1. 0.35950712] [1. 0.5 0.14049288] [0.5 1. 0.85950712] [0.30607444 0.32378897 0.95812542] [0.69392556 0.67621103 0.95812542] [0.32378897 0.69392556 0.04187458] [0.67621103 0.30607444 0.04187458] [0.30607444 0.67621103 0.45812542] [0.69392556 0.32378897 0.45812542] [0.32378897 0.30607444 0.54187458] [0.67621103 0.69392556 0.54187458] [0.52796033 0.23686008 0.89935549] [0.47203967 0.76313992 0.89935549] [0.23686008 0.47203967 0.10064451] [0.76313992 0.52796033 0.10064451] [0.52796033 0.76313992 0.39935549] [0.47203967 0.23686008 0.39935549] [0.23686008 0.52796033 0.60064451] [0.76313992 0.47203967 0.60064451]] cellpar = Cell([[6.442319714159835, 4.901095842487905e-36, 1.339551240363378e-36], [4.518240617203682e-36, 6.442319714159826, 2.7062814525624828e-17], [1.5817961373781166e-35, 3.343385835603765e-17, 8.564568095287264]]) forces = [[ 5.37818160e-11 5.37818160e-11 2.25820401e-28] [-5.37818160e-11 -5.37818160e-11 -2.25714834e-28] [ 5.37818160e-11 -5.37818160e-11 -2.25714834e-28] [-5.37818160e-11 5.37818160e-11 2.25398135e-28] [ 3.17817573e-46 6.71759620e-28 1.72080977e-10] [ 7.94077213e-32 -6.71124359e-28 -1.72080977e-10] [ 3.17817573e-46 6.71839028e-28 1.72080977e-10] [-7.94077213e-32 -6.71759620e-28 -1.72080977e-10] [-3.89133881e-09 1.28117156e-09 2.10789216e-11] [ 3.89133881e-09 -1.28117156e-09 2.10789216e-11] [ 1.28117156e-09 3.89133881e-09 -2.10789216e-11] [-1.28117156e-09 -3.89133881e-09 -2.10789216e-11] [-3.89133881e-09 -1.28117156e-09 2.10789216e-11] [ 3.89133881e-09 1.28117156e-09 2.10789216e-11] [ 1.28117156e-09 -3.89133881e-09 -2.10789216e-11] [-1.28117156e-09 3.89133881e-09 -2.10789216e-11] [ 4.27004698e-09 -2.70654274e-10 8.68945560e-10] [-4.27004698e-09 2.70654274e-10 8.68945560e-10] [-2.70654274e-10 -4.27004698e-09 -8.68945560e-10] [ 2.70654274e-10 4.27004698e-09 -8.68945560e-10] [ 4.27004698e-09 2.70654274e-10 8.68945560e-10] [-4.27004698e-09 -2.70654274e-10 8.68945560e-10] [-2.70654274e-10 4.27004698e-09 -8.68945560e-10] [ 2.70654274e-10 -4.27004698e-09 -8.68945560e-10]] stress = [-7.72602217e-11 -7.72602217e-11 -2.20234353e-11 -2.81370174e-27 7.08044347e-47 3.45998887e-62] energy per atom = -1.4614825047597113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0