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_Tersoff_1990_SiC__MO_444207127575_000 ==== 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 16:26:46 -59.772014 0.214371 BFGS: 1 16:26:46 -59.773903 0.196837 BFGS: 2 16:26:46 -59.783904 0.004195 BFGS: 3 16:26:46 -59.783908 0.000080 BFGS: 4 16:26:46 -59.783908 0.000000 BFGS: 5 16:26:46 -59.783908 0.000000 Minimization converged after 5 steps. Maximum force component: 2.4839662763788866e-31 eV/Angstrom Maximum stress component: 4.1083554810182684e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[7.70371978e-34 8.98767307e-34 0.00000000e+00] [1.21975563e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.95954395e-34] [5.00000000e-01 6.41976648e-35 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([[3.5562932794711064, 3.605411559404065e-35, -1.0301721654677123e-35], [-3.610376811750737e-35, 3.5562932794711064, 3.3307058353282314e-26], [-1.264301515550611e-35, 3.330705835328501e-26, 3.5562932794711064]]) forces = [[ 6.02727111e-32 7.30578317e-33 5.84462653e-32] [ 1.77165242e-31 -8.76693980e-32 -3.65289158e-33] [ 5.84462653e-32 2.04561929e-31 1.91585889e-57] [-1.02280964e-31 1.11926881e-31 1.24198314e-31] [ 1.75338796e-31 -2.32640008e-57 -2.48396628e-31] [-7.30578317e-32 5.84462653e-32 -5.84462653e-32] [ 1.44974135e-31 2.51136296e-32 -9.49751812e-32] [-1.75338796e-31 -2.19173495e-31 -2.92231327e-32]] stress = [-4.10835548e-14 -4.10835548e-14 -4.10835548e-14 3.74611142e-33 2.06653693e-64 3.55166194e-65] energy per atom = -7.472988510456349 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0