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_1990_SiC__MO_444207127575_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 14:21:33 -40.809136 0.8471 BFGS: 1 14:21:33 -40.838504 0.7711 BFGS: 2 14:21:33 -40.931265 0.4688 BFGS: 3 14:21:33 -40.980053 0.1846 BFGS: 4 14:21:33 -40.989445 0.0093 BFGS: 5 14:21:33 -40.989469 0.0002 BFGS: 6 14:21:33 -40.989470 0.0000 BFGS: 7 14:21:33 -40.989470 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.113748490703071e-13 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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.06978711e-50 4.13957423e-50] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.13223515553461, -7.657776914806042e-34, -1.882526849928031e-33], [7.760686309627537e-34, 4.13223515553461, -3.452260284152462e-21], [-8.148261591315066e-34, -3.4522602841549415e-21, 4.13223515553461]]) 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 = [-6.11374849e-13 -6.11374849e-13 -6.11374849e-13 2.72049912e-28 1.80463930e-34 -1.00478092e-49] energy per atom = -5.123683688454412 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0