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 13:54:05 -39.123679 1.0618 BFGS: 1 13:54:06 -39.170171 1.0433 BFGS: 2 13:54:06 -39.302979 0.9767 BFGS: 3 13:54:06 -39.403057 0.9012 BFGS: 4 13:54:06 -39.468434 0.7716 BFGS: 5 13:54:06 -39.506595 0.5879 BFGS: 6 13:54:06 -39.530382 0.4013 BFGS: 7 13:54:06 -39.552020 0.3476 BFGS: 8 13:54:06 -39.575211 0.3566 BFGS: 9 13:54:06 -39.590513 0.3529 BFGS: 10 13:54:06 -39.594662 0.3067 BFGS: 11 13:54:06 -39.597373 0.2462 BFGS: 12 13:54:06 -39.600344 0.1844 BFGS: 13 13:54:06 -39.605748 0.0889 BFGS: 14 13:54:06 -39.608936 0.0609 BFGS: 15 13:54:06 -39.610111 0.0329 BFGS: 16 13:54:06 -39.610216 0.0212 BFGS: 17 13:54:06 -39.610269 0.0155 BFGS: 18 13:54:06 -39.610319 0.0113 BFGS: 19 13:54:06 -39.610349 0.0122 BFGS: 20 13:54:06 -39.610360 0.0107 BFGS: 21 13:54:06 -39.610367 0.0108 BFGS: 22 13:54:06 -39.610380 0.0101 BFGS: 23 13:54:06 -39.610398 0.0074 BFGS: 24 13:54:06 -39.610410 0.0048 BFGS: 25 13:54:06 -39.610414 0.0013 BFGS: 26 13:54:06 -39.610414 0.0002 BFGS: 27 13:54:06 -39.610414 0.0000 BFGS: 28 13:54:06 -39.610414 0.0000 BFGS: 29 13:54:06 -39.610414 0.0000 BFGS: 30 13:54:06 -39.610414 0.0000 Minimization converged after 30 steps. Maximum force component: 1.2815960786377335e-09 eV/Angstrom Maximum stress component: 5.415494432127531e-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 4.20257385e-53 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [6.69966311e-01 2.35328683e-38 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 0.00000000e+00] [8.36292554e-01 1.40690366e-42 5.00000000e-01] [1.63707446e-01 2.57139389e-39 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, 2.573465739533243e-36, 0.0], [-8.315248305699876e-38, 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] [ 1.28159608e-09 -7.34914999e-32 0.00000000e+00] [-1.28159608e-09 7.34914999e-32 1.21769483e-32] [ 1.28159608e-09 1.53107291e-32 2.43538967e-32] [-1.28159608e-09 1.22485833e-32 -2.43538967e-32] [ 8.43002682e-10 -6.12429165e-32 1.52211854e-32] [-8.43002682e-10 -9.79886665e-32 0.00000000e+00] [ 8.43002682e-10 1.82848556e-46 2.43538967e-32] [-8.43002682e-10 -8.09554803e-32 2.43538967e-32]] stress = [5.41549443e-11 1.65503755e-11 2.24769943e-11 0.00000000e+00 0.00000000e+00 1.09403106e-48] energy per atom = -3.300867852830233 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0