element(s): ['Al', 'C'] AFLOW prototype label: A4B3_hR7_166_2c_ac Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3544538', '7.492051', '0.70650219', '0.87016163', '0.78319433'] model name: Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'C', 'C'] representative atom coordinates = [[0. 0. 0.70650219] [0. 0. 0.87016163] [0. 0. 0. ] [0. 0. 0.78319433]] spacegroup = 166 cell = [[3.3545, 0, 0], [-1.67725, 2.9050822169949, 0], [0, 0, 25.1317]] ========================================= Step Time Energy fmax BFGS: 0 18:24:08 -115.351120 1.5650 BFGS: 1 18:24:08 -115.537444 1.4965 BFGS: 2 18:24:08 -115.785696 1.3654 BFGS: 3 18:24:08 -115.909097 1.1964 BFGS: 4 18:24:08 -115.966276 0.9850 BFGS: 5 18:24:08 -116.024573 0.8779 BFGS: 6 18:24:08 -116.087402 0.8111 BFGS: 7 18:24:08 -116.151175 0.7643 BFGS: 8 18:24:08 -116.213400 0.7276 BFGS: 9 18:24:08 -116.272827 0.6953 BFGS: 10 18:24:08 -116.329013 0.6647 BFGS: 11 18:24:08 -116.381899 0.6342 BFGS: 12 18:24:08 -116.431560 0.6032 BFGS: 13 18:24:08 -116.478090 0.5714 BFGS: 14 18:24:08 -116.521560 0.5389 BFGS: 15 18:24:08 -116.562003 0.5054 BFGS: 16 18:24:08 -116.599416 0.4711 BFGS: 17 18:24:08 -116.633764 0.4360 BFGS: 18 18:24:08 -116.664983 0.4001 BFGS: 19 18:24:08 -116.692991 0.3635 BFGS: 20 18:24:08 -116.717686 0.3260 BFGS: 21 18:24:08 -116.738958 0.2879 BFGS: 22 18:24:08 -116.756691 0.2489 BFGS: 23 18:24:08 -116.770769 0.2090 BFGS: 24 18:24:08 -116.781095 0.1682 BFGS: 25 18:24:08 -116.787617 0.1258 BFGS: 26 18:24:08 -116.790412 0.1325 BFGS: 27 18:24:08 -116.791513 0.1338 BFGS: 28 18:24:08 -116.795673 0.1246 BFGS: 29 18:24:08 -116.798544 0.1081 BFGS: 30 18:24:08 -116.801770 0.1292 BFGS: 31 18:24:08 -116.805637 0.1266 BFGS: 32 18:24:08 -116.812422 0.0993 BFGS: 33 18:24:08 -116.819507 0.0725 BFGS: 34 18:24:08 -116.824166 0.0567 BFGS: 35 18:24:08 -116.827258 0.0358 BFGS: 36 18:24:08 -116.828692 0.0106 BFGS: 37 18:24:08 -116.828782 0.0047 BFGS: 38 18:24:08 -116.828787 0.0038 BFGS: 39 18:24:08 -116.828789 0.0023 BFGS: 40 18:24:08 -116.828790 0.0011 BFGS: 41 18:24:08 -116.828790 0.0004 BFGS: 42 18:24:08 -116.828790 0.0001 BFGS: 43 18:24:08 -116.828790 0.0000 BFGS: 44 18:24:08 -116.828790 0.0000 BFGS: 45 18:24:08 -116.828790 0.0000 BFGS: 46 18:24:08 -116.828790 0.0000 BFGS: 47 18:24:08 -116.828790 0.0000 Minimization converged after 47 steps. Maximum force component: 4.0971943181949966e-09 eV/Angstrom Maximum stress component: 1.5064231280904943e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 7.06677421e-01] [7.40848627e-17 1.57836143e-17 2.93322579e-01] [6.66666667e-01 3.33333333e-01 4.00107544e-02] [6.66666667e-01 3.33333333e-01 6.26655912e-01] [3.33333333e-01 6.66666667e-01 3.73344088e-01] [3.33333333e-01 6.66666667e-01 9.59989246e-01] [0.00000000e+00 0.00000000e+00 8.71078257e-01] [8.03393665e-17 2.82926219e-17 1.28921743e-01] [6.66666667e-01 3.33333333e-01 2.04411590e-01] [6.66666667e-01 3.33333333e-01 4.62255076e-01] [3.33333333e-01 6.66666667e-01 5.37744924e-01] [3.33333333e-01 6.66666667e-01 7.95588410e-01] [8.53013448e-17 3.82165785e-17 5.82058828e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 0.00000000e+00 7.86586521e-01] [7.70157739e-17 2.16454367e-17 2.13413479e-01] [6.66666667e-01 3.33333333e-01 1.19919854e-01] [6.66666667e-01 3.33333333e-01 5.46746813e-01] [3.33333333e-01 6.66666667e-01 4.53253187e-01] [3.33333333e-01 6.66666667e-01 8.80080146e-01]] cellpar = Cell([[3.401296327059259, 1.9974119715921554e-17, 5.368237678189938e-16], [-1.7006481635296296, 2.945609025032021, -3.6147917383167615e-16], [4.033552698520841e-15, -6.631056994500605e-16, 26.922372515816864]]) forces = [[-6.13848192e-25 1.00915095e-25 -4.09719432e-09] [ 6.13848248e-25 -1.00915095e-25 4.09719432e-09] [-6.13848174e-25 1.00915095e-25 -4.09719432e-09] [ 6.13848267e-25 -1.00915095e-25 4.09719432e-09] [-6.13848192e-25 1.00915095e-25 -4.09719432e-09] [ 6.13848248e-25 -1.00915095e-25 4.09719432e-09] [-2.92459930e-26 4.80792628e-27 -1.95203845e-10] [ 2.92458998e-26 -4.80792628e-27 1.95203845e-10] [-2.92457508e-26 4.80792628e-27 -1.95203845e-10] [ 2.92459371e-26 -4.80799083e-27 1.95203845e-10] [-2.92458253e-26 4.80799083e-27 -1.95203845e-10] [ 2.92458439e-26 -4.80786173e-27 1.95203845e-10] [-5.82280751e-33 3.83245141e-32 -2.12988194e-48] [-1.86329840e-32 3.22732750e-32 -7.37430804e-32] [-1.82066523e-49 3.22732750e-32 -1.01968259e-48] [-4.02380085e-25 6.61502336e-26 -2.68572753e-09] [ 4.02379898e-25 -6.61502982e-26 2.68572753e-09] [-4.02379936e-25 6.61501691e-26 -2.68572753e-09] [ 4.02380122e-25 -6.61503627e-26 2.68572753e-09] [-4.02380010e-25 6.61501691e-26 -2.68572753e-09] [ 4.02379945e-25 -6.61502820e-26 2.68572753e-09]] stress = [ 1.50642313e-10 1.50642313e-10 -1.27393476e-10 -3.14667240e-28 -2.46306482e-27 -4.96450995e-25] energy per atom = -5.563275736223007 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0