element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:23:32 -29.158856 2.5022 BFGS: 1 15:23:32 -29.312312 1.7994 BFGS: 2 15:23:32 -29.446508 0.9002 BFGS: 3 15:23:32 -29.495380 0.0917 BFGS: 4 15:23:32 -29.495929 0.0054 BFGS: 5 15:23:32 -29.495931 0.0000 BFGS: 6 15:23:32 -29.495931 0.0000 BFGS: 7 15:23:32 -29.495931 0.0000 Minimization converged after 7 steps. Maximum force component: 1.0078333465165331e-30 eV/Angstrom Maximum stress component: 5.165441930091964e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[1.01249247e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.51256588e-36 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.5551610932834166, -1.413391601483604e-18, -1.6910571457202908e-44], [-1.2775805466417083, 2.212834417545059, 1.069316462528163e-37], [9.776845871455275e-38, -2.9030343502706375e-35, 8.333199999999998]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.39861122e-31 2.90936427e-31 1.40590370e-68] [ 1.00783335e-30 -5.81872854e-31 -2.81180695e-68] [-1.00783335e-30 5.81872854e-31 2.81180695e-68]] stress = [-5.16544193e-15 -5.16544193e-15 -3.41949503e-51 -1.78249561e-33 -3.08737296e-33 1.86892462e-30] energy per atom = -7.37398266892001 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0