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_1989_SiC__MO_171585019474_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 16:26:48 -58.961992 0.089032 BFGS: 1 16:26:48 -58.962318 0.081940 BFGS: 2 16:26:48 -58.964114 0.000727 BFGS: 3 16:26:48 -58.964114 0.000006 BFGS: 4 16:26:48 -58.964114 0.000000 Minimization converged after 4 steps. Maximum force component: 1.5016161330959991e-31 eV/Angstrom Maximum stress component: 7.291424729053068e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 6.41976648e-34 5.41386093e-34] [5.77778983e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.24082724e-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([[3.5656265536278533, 2.2447570049244799e-35, -4.25084426853317e-33], [3.5101781676505655e-38, 3.5656265536278533, 1.4527760772577802e-18], [-3.976959417054654e-33, 1.4527760772577804e-18, 3.5656265536278533]]) forces = [[ 1.46499135e-32 -8.78994810e-32 3.06732564e-32] [ 2.92998270e-32 -9.56822475e-32 2.19748702e-32] [-1.02549394e-31 -6.68402303e-32 3.20466858e-32] [-8.05745242e-32 -5.85996540e-32 5.12746972e-32] [ 7.32495675e-32 3.66530788e-50 8.99596250e-32] [-2.92998270e-32 -4.39497405e-32 -1.50161613e-31] [ 3.66247837e-33 1.09874351e-31 3.29623054e-32] [ 1.02549394e-31 -1.09874351e-32 1.09874351e-32]] stress = [ 7.29142473e-11 7.29142473e-11 7.29142473e-11 -1.61769206e-26 -3.23167363e-34 -1.37358954e-52] energy per atom = -7.370514209744441 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0