element(s): ['C'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4773', '0.15607601'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 15:36:01 -101.626017 25.083545 BFGS: 1 15:36:01 -110.461523 1.507109 BFGS: 2 15:36:01 -110.518625 0.723994 BFGS: 3 15:36:01 -110.536835 0.043300 BFGS: 4 15:36:01 -110.536937 0.024127 BFGS: 5 15:36:01 -110.536969 0.022942 BFGS: 6 15:36:01 -110.537103 0.032242 BFGS: 7 15:36:01 -110.537195 0.030404 BFGS: 8 15:36:01 -110.537238 0.011928 BFGS: 9 15:36:01 -110.537243 0.001790 BFGS: 10 15:36:01 -110.537243 0.000059 BFGS: 11 15:36:01 -110.537243 0.000007 BFGS: 12 15:36:01 -110.537243 0.000000 BFGS: 13 15:36:01 -110.537243 0.000000 Minimization converged after 13 steps. Maximum force component: 1.8271782130710019e-09 eV/Angstrom Maximum stress component: 9.472709687754934e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.14879893 0.14879893 0.14879893] [0.35120107 0.85120107 0.64879893] [0.85120107 0.64879893 0.35120107] [0.64879893 0.35120107 0.85120107] [0.64879893 0.64879893 0.64879893] [0.85120107 0.35120107 0.14879893] [0.35120107 0.14879893 0.85120107] [0.14879893 0.85120107 0.35120107] [0.85120107 0.85120107 0.85120107] [0.64879893 0.14879893 0.35120107] [0.14879893 0.35120107 0.64879893] [0.35120107 0.64879893 0.14879893] [0.35120107 0.35120107 0.35120107] [0.14879893 0.64879893 0.85120107] [0.64879893 0.85120107 0.14879893] [0.85120107 0.14879893 0.64879893]] cellpar = Cell([[4.475063412093486, -8.034617226445197e-38, 0.0], [-4.2396458751047303e-38, 4.475063412093486, 0.0], [0.0, 0.0, 4.475063412093486]]) forces = [[-1.82717821e-09 -1.82717821e-09 -1.82717821e-09] [ 1.82717821e-09 1.82717821e-09 -1.82717821e-09] [ 1.82717821e-09 -1.82717821e-09 1.82717821e-09] [-1.82717821e-09 1.82717821e-09 1.82717821e-09] [-1.82717821e-09 -1.82717821e-09 -1.82717821e-09] [ 1.82717821e-09 1.82717821e-09 -1.82717821e-09] [ 1.82717821e-09 -1.82717821e-09 1.82717821e-09] [-1.82717821e-09 1.82717821e-09 1.82717821e-09] [ 1.82717821e-09 1.82717821e-09 1.82717821e-09] [-1.82717821e-09 -1.82717821e-09 1.82717821e-09] [-1.82717821e-09 1.82717821e-09 -1.82717821e-09] [ 1.82717821e-09 -1.82717821e-09 -1.82717821e-09] [ 1.82717821e-09 1.82717821e-09 1.82717821e-09] [-1.82717821e-09 -1.82717821e-09 1.82717821e-09] [-1.82717821e-09 1.82717821e-09 -1.82717821e-09] [ 1.82717821e-09 -1.82717821e-09 -1.82717821e-09]] stress = [9.47270969e-11 9.47270969e-11 9.47270969e-11 0.00000000e+00 0.00000000e+00 1.64131071e-33] energy per atom = -6.908577708788269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0