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_1994_SiC__MO_794973922560_000 ==== 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 19:18:48 -35.474806 10.456387 BFGS: 1 19:18:48 -36.968979 9.475398 BFGS: 2 19:18:48 -38.319038 8.523887 BFGS: 3 19:18:48 -39.522345 7.493710 BFGS: 4 19:18:48 -40.554148 6.202619 BFGS: 5 19:18:48 -41.359999 4.452549 BFGS: 6 19:18:48 -41.862357 2.161018 BFGS: 7 19:18:48 -41.993668 0.329144 BFGS: 8 19:18:48 -41.996695 0.005456 BFGS: 9 19:18:49 -41.996696 0.000005 BFGS: 10 19:18:49 -41.996696 0.000000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.588039985781949e-12 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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.55196799e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.10393598e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.61718389e-49 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.230983058316598, -6.606863813408072e-33, -5.4263351669080196e-33], [3.230293764165081e-33, 4.230983058316598, 2.4445713553496016e-18], [3.2658839160710867e-34, 2.4445713553495885e-18, 4.230983058316598]]) 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 = [ 3.58803999e-12 3.58803999e-12 3.58803999e-12 2.84434058e-29 -2.58207679e-34 -4.98276706e-50] energy per atom = -5.249586989786119 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0