element(s): ['Al', 'C', 'Ti'] AFLOW prototype label: AB2C3_hP12_194_b_f_af Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1215', '6.031267', '0.56976976', '0.12879416'] model name: Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'C', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.06976976] [0. 0. 0. ] [0.33333333 0.66666667 0.62879416]] spacegroup = 194 cell = [[3.1215, 0, 0], [-1.56075, 2.7032982979131, 0], [0, 0, 18.8266]] ========================================= Step Time Energy fmax BFGS: 0 14:09:04 -78.605097 1.3419 BFGS: 1 14:09:04 -78.768639 1.3329 BFGS: 2 14:09:04 -78.959338 1.2512 BFGS: 3 14:09:04 -79.059430 1.1380 BFGS: 4 14:09:04 -79.150391 1.0129 BFGS: 5 14:09:04 -79.242074 0.9464 BFGS: 6 14:09:04 -79.332376 0.9564 BFGS: 7 14:09:04 -79.416919 0.8963 BFGS: 8 14:09:04 -79.490857 0.7781 BFGS: 9 14:09:04 -79.549647 0.6089 BFGS: 10 14:09:04 -79.589404 0.3899 BFGS: 11 14:09:04 -79.607005 0.1982 BFGS: 12 14:09:04 -79.609837 0.1837 BFGS: 13 14:09:04 -79.615731 0.0976 BFGS: 14 14:09:04 -79.616236 0.0789 BFGS: 15 14:09:04 -79.616568 0.0671 BFGS: 16 14:09:04 -79.616809 0.0617 BFGS: 17 14:09:04 -79.617325 0.0635 BFGS: 18 14:09:04 -79.618011 0.0647 BFGS: 19 14:09:04 -79.618658 0.0406 BFGS: 20 14:09:04 -79.618898 0.0139 BFGS: 21 14:09:04 -79.618928 0.0015 BFGS: 22 14:09:04 -79.618930 0.0002 BFGS: 23 14:09:04 -79.618930 0.0000 BFGS: 24 14:09:04 -79.618930 0.0000 BFGS: 25 14:09:04 -79.618930 0.0000 BFGS: 26 14:09:04 -79.618930 0.0000 BFGS: 27 14:09:04 -79.618930 0.0000 Minimization converged after 27 steps. Maximum force component: 1.4918873198453697e-09 eV/Angstrom Maximum stress component: 1.8301381294463632e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'C', 'C', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.78758776e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 9.23631848e-35 7.50000000e-01] [3.33333333e-01 6.66666667e-01 6.82248321e-02] [6.66666667e-01 3.33333333e-01 5.68224832e-01] [6.66666667e-01 3.33333333e-01 9.31775168e-01] [3.33333333e-01 6.66666667e-01 4.31775168e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [3.33333333e-01 6.66666667e-01 6.31802826e-01] [6.66666667e-01 3.33333333e-01 1.31802826e-01] [6.66666667e-01 3.33333333e-01 3.68197174e-01] [3.33333333e-01 6.66666667e-01 8.68197174e-01]] cellpar = Cell([[2.9820882747259723, 1.425673126581965e-17, 6.102340035831834e-37], [-1.4910441373629861, 2.5825642022403996, 1.1938206212072695e-36], [5.131722726469172e-36, 1.92595144684287e-35, 18.555780170918094]]) forces = [[-6.80142533e-49 -2.12217076e-32 -4.57435298e-31] [ 3.67570759e-32 -2.12217076e-32 3.04956865e-31] [-9.80188690e-32 1.69773661e-31 8.95646224e-10] [ 4.90094345e-32 -8.48868306e-32 8.95646224e-10] [ 9.80188690e-32 -9.29145305e-46 -8.95646224e-10] [-2.94056607e-31 1.69773661e-31 -8.95646224e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.15311795e-46 -8.48868306e-32 -1.49188732e-09] [ 1.47028303e-31 -8.48868306e-32 -1.49188732e-09] [ 1.96037738e-31 1.54940487e-45 1.49188732e-09] [ 2.94056607e-31 1.54987348e-45 1.49188732e-09]] stress = [-8.16702296e-12 -8.16702296e-12 1.83013813e-11 5.48717528e-32 1.90081327e-32 3.19364183e-27] energy per atom = -6.634910793721095 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0