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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_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 15:05:35 -52.945562 1.023152 BFGS: 1 15:05:35 -52.967793 1.002346 BFGS: 2 15:05:35 -53.037934 0.930273 BFGS: 3 15:05:35 -53.100197 0.856458 BFGS: 4 15:05:35 -53.154704 0.719662 BFGS: 5 15:05:35 -53.197699 0.515917 BFGS: 6 15:05:35 -53.229489 0.312349 BFGS: 7 15:05:35 -53.251224 0.312476 BFGS: 8 15:05:35 -53.264789 0.354393 BFGS: 9 15:05:35 -53.272888 0.364787 BFGS: 10 15:05:35 -53.284169 0.339515 BFGS: 11 15:05:35 -53.301975 0.420569 BFGS: 12 15:05:35 -53.315677 0.366348 BFGS: 13 15:05:35 -53.326001 0.243442 BFGS: 14 15:05:35 -53.330343 0.271934 BFGS: 15 15:05:35 -53.339937 0.285305 BFGS: 16 15:05:36 -53.348419 0.241027 BFGS: 17 15:05:36 -53.353235 0.169806 BFGS: 18 15:05:36 -53.355271 0.124543 BFGS: 19 15:05:36 -53.357029 0.099853 BFGS: 20 15:05:36 -53.359773 0.116280 BFGS: 21 15:05:36 -53.361472 0.074557 BFGS: 22 15:05:36 -53.362253 0.012920 BFGS: 23 15:05:36 -53.362290 0.004059 BFGS: 24 15:05:36 -53.362293 0.004641 BFGS: 25 15:05:36 -53.362293 0.004467 BFGS: 26 15:05:36 -53.362296 0.002294 BFGS: 27 15:05:36 -53.362297 0.000702 BFGS: 28 15:05:36 -53.362297 0.000093 BFGS: 29 15:05:36 -53.362297 0.000014 BFGS: 30 15:05:36 -53.362297 0.000001 BFGS: 31 15:05:36 -53.362297 0.000000 BFGS: 32 15:05:36 -53.362297 0.000000 BFGS: 33 15:05:36 -53.362297 0.000000 Minimization converged after 33 steps. Maximum force component: 1.5805327980645063e-09 eV/Angstrom Maximum stress component: 5.859655566432544e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [6.72153189e-01 0.00000000e+00 1.74714825e-36] [3.27846811e-01 3.85341742e-37 0.00000000e+00] [1.72153189e-01 5.00000000e-01 1.04814479e-36] [8.27846811e-01 5.00000000e-01 0.00000000e+00] [8.50146190e-01 6.18971244e-38 5.00000000e-01] [1.49853810e-01 0.00000000e+00 5.00000000e-01] [3.50146190e-01 5.00000000e-01 5.00000000e-01] [6.49853810e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[11.666924113292998, -3.3155875067715456e-36, 0.0], [-3.625201331046965e-37, 4.007769469993373, 0.0], [0.0, 0.0, 3.989815199757737]]) 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] [ 1.56057745e-09 -4.43495737e-46 0.00000000e+00] [-1.56057745e-09 4.43495737e-46 0.00000000e+00] [ 1.56057745e-09 -4.43495737e-46 0.00000000e+00] [-1.56057745e-09 4.43495737e-46 0.00000000e+00] [ 1.58053280e-09 1.97598291e-31 0.00000000e+00] [-1.58053280e-09 4.49166785e-46 0.00000000e+00] [ 1.58053280e-09 9.87991454e-32 0.00000000e+00] [-1.58053280e-09 -4.93995727e-32 0.00000000e+00]] stress = [-2.32121242e-11 5.85965557e-11 -3.19232900e-11 0.00000000e+00 0.00000000e+00 -2.10887744e-33] energy per atom = -4.446858104498962 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0