element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.058'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.058, 0, 0], [0, 4.058, 0], [0, 0, 4.058]] ========================================= Step Time Energy fmax BFGS: 0 19:15:11 -43.796222 3.429594 BFGS: 1 19:15:11 -44.269803 3.017900 BFGS: 2 19:15:11 -44.692288 2.618682 BFGS: 3 19:15:11 -45.056422 2.239740 BFGS: 4 19:15:11 -45.365182 1.880235 BFGS: 5 19:15:11 -45.621424 1.539360 BFGS: 6 19:15:11 -45.827883 1.216338 BFGS: 7 19:15:11 -45.987181 0.910423 BFGS: 8 19:15:11 -46.101829 0.620895 BFGS: 9 19:15:11 -46.174234 0.347064 BFGS: 10 19:15:11 -46.206700 0.088264 BFGS: 11 19:15:11 -46.209035 0.003322 BFGS: 12 19:15:11 -46.209039 0.000034 BFGS: 13 19:15:11 -46.209039 0.000000 BFGS: 14 19:15:11 -46.209039 0.000000 Minimization converged after 14 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.092078131007906e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.58382153e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.86812992e-67 2.37573229e-49] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.37573229e-49 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.320106482862811, -1.235317842142861e-32, -3.5778126327193654e-33], [-1.0146183244394011e-32, 4.320106482862811, -7.033929363422921e-18], [4.387176242533419e-33, -7.033929363422936e-18, 4.320106482862811]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.09207813e-15 -5.09207813e-15 -5.09207813e-15 6.78022406e-32 5.97838552e-36 -1.33155220e-52] energy per atom = -5.776129835449683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0