element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_oC12_65_acg_h Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1779', '0.32459619', '0.33577218', '0.67226996', '0.84252523'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0.5 ] [0.67226996 0. 0. ] [0.84252523 0. 0.5 ]] spacegroup = 65 cell = [[12.1779, 0, 0], [0, 3.9529, 0], [0, 0, 4.089]] ========================================= Step Time Energy fmax BFGS: 0 10:02:14 -39.123679 1.061833 BFGS: 1 10:02:14 -39.170171 1.043331 BFGS: 2 10:02:14 -39.302979 0.976699 BFGS: 3 10:02:14 -39.403057 0.901194 BFGS: 4 10:02:14 -39.468434 0.771552 BFGS: 5 10:02:14 -39.506595 0.587902 BFGS: 6 10:02:14 -39.530382 0.401260 BFGS: 7 10:02:14 -39.552020 0.347558 BFGS: 8 10:02:14 -39.575211 0.356605 BFGS: 9 10:02:14 -39.590513 0.352893 BFGS: 10 10:02:14 -39.594662 0.306698 BFGS: 11 10:02:14 -39.597373 0.246243 BFGS: 12 10:02:14 -39.600344 0.184439 BFGS: 13 10:02:14 -39.605748 0.088913 BFGS: 14 10:02:14 -39.608936 0.060861 BFGS: 15 10:02:14 -39.610111 0.032869 BFGS: 16 10:02:14 -39.610216 0.021168 BFGS: 17 10:02:14 -39.610269 0.015519 BFGS: 18 10:02:14 -39.610319 0.011288 BFGS: 19 10:02:14 -39.610349 0.012232 BFGS: 20 10:02:14 -39.610360 0.010704 BFGS: 21 10:02:14 -39.610367 0.010835 BFGS: 22 10:02:14 -39.610380 0.010115 BFGS: 23 10:02:14 -39.610398 0.007350 BFGS: 24 10:02:14 -39.610410 0.004809 BFGS: 25 10:02:14 -39.610414 0.001323 BFGS: 26 10:02:14 -39.610414 0.000158 BFGS: 27 10:02:14 -39.610414 0.000012 BFGS: 28 10:02:14 -39.610414 0.000001 BFGS: 29 10:02:14 -39.610414 0.000000 BFGS: 30 10:02:14 -39.610414 0.000000 Minimization converged after 30 steps. Maximum force component: 1.2815956408368955e-09 eV/Angstrom Maximum stress component: 5.415503487256046e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.75992819e-54 5.00000000e-01 5.00000000e-01] [6.69966311e-01 0.00000000e+00 2.16731435e-37] [3.30033689e-01 0.00000000e+00 8.61417649e-37] [1.69966311e-01 5.00000000e-01 0.00000000e+00] [8.30033689e-01 5.00000000e-01 1.14978043e-36] [8.36292554e-01 0.00000000e+00 5.00000000e-01] [1.63707446e-01 0.00000000e+00 5.00000000e-01] [3.36292554e-01 5.00000000e-01 5.00000000e-01] [6.63707446e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[11.864674048557452, 3.305726960114658e-36, 0.0], [3.1508163539021485e-37, 3.9748925400790527, 0.0], [0.0, 0.0, 3.951645666309392]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.28159564e-09 2.44971666e-32 0.00000000e+00] [-1.28159564e-09 -4.89943332e-32 0.00000000e+00] [ 1.28159564e-09 2.44971666e-32 0.00000000e+00] [-1.28159564e-09 -4.89943332e-32 0.00000000e+00] [ 8.42992579e-10 4.89943332e-32 0.00000000e+00] [-8.42992579e-10 -6.12429165e-33 0.00000000e+00] [ 8.42992579e-10 2.44971666e-32 0.00000000e+00] [-8.42992579e-10 -2.34873987e-46 0.00000000e+00]] stress = [5.41550349e-11 1.65497315e-11 2.24763513e-11 0.00000000e+00 0.00000000e+00 2.61360081e-34] energy per atom = -3.300867852830232 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0