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_2005_SiC__MO_903987585848_005 ==== 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 15:25:48 -58.983396 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: 6.446129690618622e-31 eV/Angstrom Maximum stress component: 9.361900413816526e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 6.41976562e-35 0.00000000e+00] [5.84198759e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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([[3.565719347546927, -3.49284001422614e-33, 4.760184268236514e-34], [4.320710779318581e-34, 3.565719347546927, 2.6104294493652232e-20], [3.474813597383764e-35, 2.6104294493652455e-20, 3.565719347546927]]) forces = [[-2.93005895e-32 4.98110022e-31 -5.86011790e-32] [ 1.17202358e-31 5.86011790e-32 2.34404716e-31] [-3.95557958e-31 -2.78355600e-31 -2.63705306e-31] [ 1.90453832e-31 3.51607074e-31 2.57408217e-51] [-5.56711201e-31 4.68809432e-31 2.16091848e-31] [ 5.96999511e-31 -4.10208253e-31 2.34404716e-31] [-6.15312380e-31 -2.25248282e-31 2.30742142e-31] [ 6.44612969e-31 2.96668469e-31 1.75803537e-31]] stress = [ 9.36190041e-11 9.36190041e-11 9.36190041e-11 -7.43241293e-27 3.23150543e-34 -1.62975043e-50] energy per atom = -7.373194935708393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0