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 15:39:57 -58.983395 0.092001 BFGS: 1 15:39:57 -58.983743 0.084331 BFGS: 2 15:39:57 -58.985559 0.000793 BFGS: 3 15:39:57 -58.985559 0.000007 BFGS: 4 15:39:57 -58.985559 0.000000 Minimization converged after 4 steps. Maximum force component: 1.4100908714843265e-31 eV/Angstrom Maximum stress component: 9.361948650145482e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.77814248e-34 0.00000000e+00] [1.09140438e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.16984756e-34] [5.00000000e-01 0.00000000e+00 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, -4.2584334818385846e-39, 4.191911931892459e-44], [-1.0283134200024483e-39, 3.5657193517483954, 4.2614499189328786e-40], [-2.83539678368572e-81, 4.349515391385435e-41, 3.5657193517483954]]) forces = [[-4.57821712e-32 -2.88427678e-32 1.41009087e-31] [-5.86011791e-32 4.94447448e-32 8.69861252e-33] [-1.46502948e-32 -5.86011791e-32 4.02883106e-32] [-4.21195975e-32 7.69140475e-32 -6.68419699e-32] [-2.56380158e-32 4.21195975e-32 1.12280775e-31] [-7.32514738e-33 3.75413803e-32 7.78296910e-33] [ 7.32514738e-32 -8.67225731e-71 6.22637528e-32] [-1.46502948e-32 8.05766212e-32 7.55405824e-33]] stress = [ 9.36194865e-11 9.36194865e-11 9.36194865e-11 -5.06780050e-31 2.93358566e-71 9.17985014e-67] 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