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 16:44:31 -115.351120 1.564983 BFGS: 1 16:44:31 -115.537444 1.496500 BFGS: 2 16:44:31 -115.785696 1.365397 BFGS: 3 16:44:31 -115.909097 1.196430 BFGS: 4 16:44:31 -115.966276 0.984995 BFGS: 5 16:44:31 -116.024573 0.877933 BFGS: 6 16:44:31 -116.087402 0.811080 BFGS: 7 16:44:31 -116.151175 0.764314 BFGS: 8 16:44:31 -116.213400 0.727588 BFGS: 9 16:44:31 -116.272827 0.695349 BFGS: 10 16:44:31 -116.329013 0.664686 BFGS: 11 16:44:32 -116.381899 0.634180 BFGS: 12 16:44:32 -116.431560 0.603189 BFGS: 13 16:44:32 -116.478090 0.571444 BFGS: 14 16:44:32 -116.521560 0.538855 BFGS: 15 16:44:32 -116.562003 0.505408 BFGS: 16 16:44:32 -116.599416 0.471119 BFGS: 17 16:44:32 -116.633764 0.436015 BFGS: 18 16:44:32 -116.664983 0.400124 BFGS: 19 16:44:32 -116.692991 0.363465 BFGS: 20 16:44:32 -116.717686 0.326048 BFGS: 21 16:44:32 -116.738958 0.287866 BFGS: 22 16:44:32 -116.756691 0.248889 BFGS: 23 16:44:32 -116.770769 0.209040 BFGS: 24 16:44:32 -116.781095 0.168154 BFGS: 25 16:44:32 -116.787617 0.125831 BFGS: 26 16:44:32 -116.790412 0.132537 BFGS: 27 16:44:32 -116.791513 0.133806 BFGS: 28 16:44:32 -116.795673 0.124596 BFGS: 29 16:44:32 -116.798544 0.108117 BFGS: 30 16:44:32 -116.801770 0.129235 BFGS: 31 16:44:32 -116.805637 0.126644 BFGS: 32 16:44:32 -116.812422 0.099323 BFGS: 33 16:44:32 -116.819507 0.072452 BFGS: 34 16:44:32 -116.824166 0.056726 BFGS: 35 16:44:32 -116.827258 0.035811 BFGS: 36 16:44:32 -116.828692 0.010620 BFGS: 37 16:44:32 -116.828782 0.004715 BFGS: 38 16:44:32 -116.828787 0.003793 BFGS: 39 16:44:32 -116.828789 0.002274 BFGS: 40 16:44:32 -116.828790 0.001052 BFGS: 41 16:44:32 -116.828790 0.000368 BFGS: 42 16:44:32 -116.828790 0.000072 BFGS: 43 16:44:32 -116.828790 0.000012 BFGS: 44 16:44:32 -116.828790 0.000003 BFGS: 45 16:44:32 -116.828790 0.000001 BFGS: 46 16:44:32 -116.828790 0.000000 BFGS: 47 16:44:32 -116.828790 0.000000 Minimization converged after 47 steps. Maximum force component: 4.097182759009677e-09 eV/Angstrom Maximum stress component: 1.5064095575771592e-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 6.47039211e-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([[3.401296327059255, -6.713564585203503e-18, 4.446102760592082e-16], [-1.7006481635296276, 2.94560902503202, -2.69265682071882e-16], [3.3270856609358724e-15, -2.552267651266941e-16, 26.92237251581685]]) forces = [[-5.06332763e-25 3.88417479e-26 -4.09718276e-09] [ 5.06332772e-25 -3.88416994e-26 4.09718276e-09] [-5.06332782e-25 3.88417479e-26 -4.09718276e-09] [ 5.06332791e-25 -3.88416994e-26 4.09718276e-09] [-5.06332772e-25 3.88417317e-26 -4.09718276e-09] [ 5.06332754e-25 -3.88416994e-26 4.09718276e-09] [-2.41219334e-26 1.85031953e-27 -1.95192958e-10] [ 2.41219334e-26 -1.85031953e-27 1.95192958e-10] [-2.41217844e-26 1.85031953e-27 -1.95192958e-10] [ 2.41219334e-26 -1.85031953e-27 1.95192958e-10] [-2.41219334e-26 1.85031953e-27 -1.95192958e-10] [ 2.41217844e-26 -1.85031953e-27 1.95192958e-10] [-3.66349527e-47 3.22732750e-32 -2.94972322e-31] [-2.75217312e-47 3.22732750e-32 -2.21229241e-31] [-3.66349527e-47 3.22732750e-32 -2.94972322e-31] [-3.31905687e-25 2.54613158e-26 -2.68573743e-09] [ 3.31905631e-25 -2.54611867e-26 2.68573743e-09] [-3.31905798e-25 2.54611867e-26 -2.68573743e-09] [ 3.31905463e-25 -2.54611867e-26 2.68573743e-09] [-3.31905538e-25 2.54612512e-26 -2.68573743e-09] [ 3.31905612e-25 -2.54613158e-26 2.68573743e-09]] stress = [ 1.50640956e-10 1.50640956e-10 -1.27394977e-10 3.86068008e-25 -6.71697189e-25 -1.40823073e-25] energy per atom = -5.563275736223011 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0