element(s): ['Si'] AFLOW prototype label: A_hP1_191_a 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: ['2.6513', '0.93471127'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 15:33:51 -2.297005 2.591583 BFGS: 1 15:33:51 -2.366133 1.031179 BFGS: 2 15:33:51 -2.374448 0.413856 BFGS: 3 15:33:52 -2.375743 0.038767 BFGS: 4 15:33:52 -2.375755 0.001277 BFGS: 5 15:33:52 -2.375755 0.000004 BFGS: 6 15:33:52 -2.375755 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.921244950900997e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.651300000000006, 5.0673202157927e-31, 3.014464563304341e-39], [-1.325650000000003, 2.296093153053687, 6.028929126216743e-39], [-4.464787526274658e-38, 8.540645974055724e-37, 2.3416458117709404]]) forces = [[0. 0. 0.]] stress = [2.77676927e-84 8.59890560e-84 2.92124495e-11 1.39022097e-47 4.81586672e-48 2.29187180e-84] energy per atom = -2.375754645098459 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0