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_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== 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 15:25:47 -58.983395 0.092001 BFGS: 1 15:25:48 -58.983743 0.084331 BFGS: 2 15:25:48 -58.985559 0.000793 BFGS: 3 15:25:48 -58.985559 0.000007 BFGS: 4 15:25:48 -58.985559 0.000000 Minimization converged after 4 steps. Maximum force component: 1.048411719382827e-31 eV/Angstrom Maximum stress component: 9.361948650145475e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 3.21023589e-34 6.03337634e-35] [5.77823064e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.01941193e-35] [5.00000000e-01 6.41906118e-34 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([[3.5657193517483954, -4.1988675844732366e-39, 4.1919119318863584e-44], [-1.0970870750610849e-39, 3.5657193517483954, 4.408844693177869e-40], [-3.1000904808772636e-81, 4.4356462018730236e-41, 3.5657193517483954]]) forces = [[-3.93726672e-32 8.83595903e-32 7.14201870e-32] [-7.32514738e-33 6.40950396e-32 3.57100935e-32] [-2.93005895e-32 1.46502948e-32 4.39508843e-32] [-2.01441553e-32 7.69140475e-32 5.49386054e-33] [-5.12760317e-32 2.74693027e-32 1.04841172e-31] [-1.46502948e-32 3.75413803e-32 -4.57821712e-32] [-7.32514738e-33 -1.46502948e-32 4.39508843e-32] [ 4.39508843e-32 1.02552063e-31 -1.64815816e-32]] stress = [ 9.36194865e-11 9.36194865e-11 9.36194865e-11 -3.80016780e-31 1.98762809e-71 1.10494374e-66] energy per atom = -7.373194853240597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0