element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.058'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.058, 0, 0], [0, 4.058, 0], [0, 0, 4.058]] ========================================= Step Time Energy fmax BFGS: 0 16:30:06 -29.820157 11.490327 BFGS: 1 16:30:06 -31.469434 10.509154 BFGS: 2 16:30:06 -32.974348 9.554079 BFGS: 3 16:30:06 -34.331546 8.514066 BFGS: 4 16:30:07 -35.515072 7.203279 BFGS: 5 16:30:07 -36.468723 5.420051 BFGS: 6 16:30:07 -37.112753 3.079920 BFGS: 7 16:30:07 -37.373913 0.375148 BFGS: 8 16:30:07 -37.377772 0.003697 BFGS: 9 16:30:08 -37.377773 0.000016 BFGS: 10 16:30:08 -37.377773 0.000000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.516615895857663e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.68470508e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.08667379e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.22823503e-49 0.00000000e+00] [6.45647005e-49 5.00000000e-01 0.00000000e+00] [6.30514654e-52 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.239020765741458, 1.4295914272320821e-32, -7.923318097968811e-35], [1.7687615846832448e-32, 4.239020765741458, -3.539744502910475e-18], [-2.694641895113366e-35, -3.539744502910479e-18, 4.239020765741458]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.51661590e-11 -8.51661590e-11 -8.51661590e-11 3.18524573e-29 -1.14324187e-34 2.15143734e-53] energy per atom = -4.672221569904578 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0