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 17:11:33 -78.605097 1.341888 BFGS: 1 17:11:33 -78.768639 1.332857 BFGS: 2 17:11:33 -78.959338 1.251202 BFGS: 3 17:11:33 -79.059430 1.137958 BFGS: 4 17:11:33 -79.150391 1.012897 BFGS: 5 17:11:33 -79.242074 0.946409 BFGS: 6 17:11:34 -79.332376 0.956423 BFGS: 7 17:11:34 -79.416919 0.896347 BFGS: 8 17:11:34 -79.490857 0.778150 BFGS: 9 17:11:34 -79.549647 0.608894 BFGS: 10 17:11:34 -79.589404 0.389914 BFGS: 11 17:11:35 -79.607005 0.198226 BFGS: 12 17:11:35 -79.609837 0.183660 BFGS: 13 17:11:35 -79.615731 0.097632 BFGS: 14 17:11:35 -79.616236 0.078903 BFGS: 15 17:11:35 -79.616568 0.067053 BFGS: 16 17:11:35 -79.616809 0.061681 BFGS: 17 17:11:35 -79.617325 0.063475 BFGS: 18 17:11:35 -79.618011 0.064663 BFGS: 19 17:11:36 -79.618658 0.040598 BFGS: 20 17:11:36 -79.618898 0.013940 BFGS: 21 17:11:36 -79.618928 0.001466 BFGS: 22 17:11:36 -79.618930 0.000182 BFGS: 23 17:11:36 -79.618930 0.000025 BFGS: 24 17:11:36 -79.618930 0.000003 BFGS: 25 17:11:36 -79.618930 0.000000 BFGS: 26 17:11:37 -79.618930 0.000000 BFGS: 27 17:11:37 -79.618930 0.000000 Minimization converged after 27 steps. Maximum force component: 1.491889727207874e-09 eV/Angstrom Maximum stress component: 1.830000930717318e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'C', 'C', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.20214810e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 1.71208793e-34 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] [6.16766090e-47 2.33148292e-47 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([[2.9820882747259727, 1.2476193943195161e-17, -1.7946646400257438e-33], [-1.4910441373629864, 2.5825642022404014, -3.589578789088421e-33], [-1.8560665487733188e-32, -5.357580721521153e-32, 18.555780170918084]]) forces = [[ 1.14865862e-32 -3.97907018e-33 3.84429541e-70] [-1.83785379e-32 1.06108538e-32 -7.37467500e-66] [-1.47028303e-31 2.54660492e-31 8.95677602e-10] [ 4.01264745e-31 -1.00803111e-31 8.95677602e-10] [ 2.81804248e-31 -1.48551954e-31 -8.95677602e-10] [-1.47028303e-31 -8.48868306e-32 -8.95677602e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.28832552e-31 -6.36651229e-32 -1.49188973e-09] [ 1.47028303e-31 -8.48868306e-32 -1.49188973e-09] [ 1.22523586e-32 -1.06108538e-31 1.49188973e-09] [-7.35141517e-32 2.97103907e-31 1.49188973e-09]] stress = [-8.16628782e-12 -8.16628782e-12 1.83000093e-11 1.37179383e-32 -4.75203315e-33 -1.12301949e-28] energy per atom = -6.634910793721091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0