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_1994_SiC__MO_794973922560_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 15:25:48 -59.772014 0.214371 BFGS: 1 15:25:48 -59.773903 0.196837 BFGS: 2 15:25:48 -59.783904 0.004195 BFGS: 3 15:25:48 -59.783908 0.000080 BFGS: 4 15:25:48 -59.783908 0.000000 BFGS: 5 15:25:48 -59.783908 0.000000 Minimization converged after 5 steps. Maximum force component: 2.967974411114479e-31 eV/Angstrom Maximum stress component: 3.9566655055158705e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 3.85184385e-34 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.69236073e-36] [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([[3.5562932794711073, -5.416068940101599e-34, 2.215798361720033e-34], [-1.1466296984831892e-33, 3.5562932794711073, 7.122302501897695e-20], [-9.774376530239408e-37, 7.122302501897716e-20, 3.5562932794711073]]) forces = [[-1.46115663e-32 -1.89950362e-31 3.65289158e-32] [-9.49751812e-32 -1.35156989e-31 -2.92231327e-32] [-3.28760242e-32 3.65289158e-32 -2.92231327e-32] [-9.13222896e-32 1.97256145e-31 -7.30578317e-32] [ 5.84462653e-32 1.89950362e-31 -1.46115663e-31] [-2.96797441e-31 1.46115663e-32 4.38346990e-32] [-4.93140364e-32 -7.31576302e-53 -3.65289158e-33] [-1.46115663e-32 -5.11404822e-32 -1.82644579e-32]] stress = [-3.95666551e-14 -3.95666551e-14 -3.95666551e-14 3.33047824e-30 1.62432927e-34 -1.65134380e-50] energy per atom = -7.47298851045635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0