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 16:03:39 -39.123679 1.061833 BFGS: 1 16:03:39 -39.170171 1.043331 BFGS: 2 16:03:39 -39.302979 0.976699 BFGS: 3 16:03:40 -39.403057 0.901194 BFGS: 4 16:03:40 -39.468434 0.771552 BFGS: 5 16:03:40 -39.506595 0.587902 BFGS: 6 16:03:40 -39.530382 0.401260 BFGS: 7 16:03:40 -39.552020 0.347558 BFGS: 8 16:03:40 -39.575211 0.356605 BFGS: 9 16:03:40 -39.590513 0.352893 BFGS: 10 16:03:40 -39.594662 0.306698 BFGS: 11 16:03:40 -39.597373 0.246243 BFGS: 12 16:03:41 -39.600344 0.184439 BFGS: 13 16:03:41 -39.605748 0.088913 BFGS: 14 16:03:41 -39.608936 0.060861 BFGS: 15 16:03:41 -39.610111 0.032869 BFGS: 16 16:03:41 -39.610216 0.021168 BFGS: 17 16:03:41 -39.610269 0.015519 BFGS: 18 16:03:41 -39.610319 0.011288 BFGS: 19 16:03:41 -39.610349 0.012232 BFGS: 20 16:03:42 -39.610360 0.010704 BFGS: 21 16:03:42 -39.610367 0.010835 BFGS: 22 16:03:42 -39.610380 0.010115 BFGS: 23 16:03:42 -39.610398 0.007350 BFGS: 24 16:03:42 -39.610410 0.004809 BFGS: 25 16:03:42 -39.610414 0.001323 BFGS: 26 16:03:42 -39.610414 0.000158 BFGS: 27 16:03:42 -39.610414 0.000012 BFGS: 28 16:03:43 -39.610414 0.000001 BFGS: 29 16:03:43 -39.610414 0.000000 BFGS: 30 16:03:43 -39.610414 0.000000 Minimization converged after 30 steps. Maximum force component: 1.2815977485530242e-09 eV/Angstrom Maximum stress component: 5.4155897492697905e-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] [2.81588510e-53 5.00000000e-01 5.00000000e-01] [6.69966311e-01 1.88079074e-37 0.00000000e+00] [3.30033689e-01 0.00000000e+00 0.00000000e+00] [1.69966311e-01 5.00000000e-01 0.00000000e+00] [8.30033689e-01 5.00000000e-01 7.65575134e-37] [8.36292554e-01 2.35328459e-38 5.00000000e-01] [1.63707446e-01 1.58312916e-37 5.00000000e-01] [3.36292554e-01 5.00000000e-01 5.00000000e-01] [6.63707446e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[11.864674048557456, 1.7981476023114743e-36, 0.0], [1.568388534120381e-36, 3.974892540079053, 0.0], [0.0, 0.0, 3.9516456663093926]]) 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] [ 1.28159775e-09 1.94232215e-46 0.00000000e+00] [-1.28159775e-09 -1.94232215e-46 0.00000000e+00] [ 1.28159775e-09 -4.89943332e-32 -3.04423709e-33] [-1.28159775e-09 2.44971666e-32 0.00000000e+00] [ 8.43008349e-10 1.27761912e-46 -4.87077934e-32] [-8.43008349e-10 -1.22485833e-32 4.87077934e-32] [ 8.43008349e-10 1.27761912e-46 -4.87077934e-32] [-8.43008349e-10 -1.27761912e-46 4.87077934e-32]] stress = [5.41558975e-11 1.65505185e-11 2.24771661e-11 0.00000000e+00 0.00000000e+00 2.09088065e-33] energy per atom = -3.3008678528302346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0