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 15:39:57 -58.983396 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: 7.911159165759218e-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 6.41978231e-35 0.00000000e+00] [4.81482485e-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, -1.4401503963407383e-34, -2.45253457365987e-34], [2.8803570753110925e-34, 3.565719347546927, 2.6015151692545015e-20], [2.0496157774894926e-34, 2.6015151692545523e-20, 3.565719347546927]]) forces = [[-5.86011790e-32 2.93005895e-31 1.75803537e-31] [-8.79017685e-32 -3.95557958e-31 -2.88595352e-51] [-4.39508843e-32 -5.27410611e-31 2.05104127e-31] [ 2.34404716e-31 7.91115917e-31 5.77190703e-51] [ 1.46502948e-31 3.22306485e-31 1.68478390e-31] [ 6.95889001e-32 -4.10208253e-31 -2.99284068e-51] [ 3.22306485e-31 6.83069993e-31 2.16091848e-31] [ 4.51769787e-65 2.67367879e-31 4.10208253e-31]] stress = [ 9.36190041e-11 9.36190041e-11 9.36190041e-11 -5.22075805e-27 1.29260217e-33 -9.12791141e-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