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_1994_SiC__MO_794973922560_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 17:27:12 -59.772014 0.2144 BFGS: 1 17:27:12 -59.773903 0.1968 BFGS: 2 17:27:12 -59.783904 0.0042 BFGS: 3 17:27:13 -59.783908 0.0001 BFGS: 4 17:27:13 -59.783908 0.0000 BFGS: 5 17:27:13 -59.783908 0.0000 Minimization converged after 5 steps. Maximum force component: 3.4337180879355205e-31 eV/Angstrom Maximum stress component: 3.9566655055158724e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 2.56789056e-34 0.00000000e+00] [0.00000000e+00 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([[3.5562932794711073, -5.416068940116376e-34, -4.854708452719006e-35], [-1.1466296984839772e-33, 3.5562932794711073, 7.122302501897724e-20], [-1.1529918399714806e-35, 7.122302501897716e-20, 3.5562932794711073]]) forces = [[ 2.92231327e-32 -2.04561929e-31 1.46115663e-31] [ 3.65289158e-32 1.71685904e-31 5.11404822e-32] [-1.46115663e-31 2.04561929e-31 -4.01818074e-32] [-1.20545422e-31 2.55702411e-31 2.92231327e-32] [ 1.46115663e-32 -4.38346990e-32 1.46115663e-32] [-2.74880092e-31 9.49751812e-32 6.57520485e-32] [ 5.29669280e-32 8.40165064e-32 -8.58429522e-32] [-1.16892531e-31 -3.43371809e-31 1.82644579e-32]] stress = [-3.95666551e-14 -3.95666551e-14 -3.95666551e-14 8.37750594e-31 1.62432927e-34 -3.24238117e-51] energy per atom = -7.47298851045635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0