element(s): ['C'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5727'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]] ========================================= Step Time Energy fmax BFGS: 0 17:27:12 -59.772014 0.2144 BFGS: 1 17:27:12 -59.773903 0.1968 BFGS: 2 17:27:12 -59.783904 0.0042 BFGS: 3 17:27:12 -59.783908 0.0001 BFGS: 4 17:27:12 -59.783908 0.0000 BFGS: 5 17:27:12 -59.783908 0.0000 Minimization converged after 5 steps. Maximum force component: 4.383469899492153e-32 eV/Angstrom Maximum stress component: 3.9471718004707885e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.92592994e-34 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[3.556293279471107, -8.664874992146661e-34, 4.5735499349231724e-35], [7.220738646764822e-34, 3.556293279471107, 2.66260754378051e-22], [-5.385962009577659e-35, 2.6626075437805105e-22, 3.556293279471107]]) forces = [[ 1.27851205e-32 3.65289158e-33 -2.73966869e-32] [-2.73966869e-33 -2.19173495e-32 -3.65289158e-33] [-1.82644579e-32 -1.00454519e-32 4.56611448e-33] [-7.30578317e-33 -2.32871838e-32 -4.56611448e-33] [-2.37437953e-32 3.10495785e-32 4.38346990e-32] [-2.19173495e-32 3.19628014e-33 2.39306461e-55] [ 2.55702411e-32 2.92231327e-32 -4.01818074e-32] [ 3.58439987e-32 -1.46115663e-32 3.47024700e-32]] stress = [-3.94717180e-14 -3.94717180e-14 -3.94717180e-14 -3.18411373e-31 -7.15735326e-66 3.41461724e-64] energy per atom = -7.472988510456354 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0