element(s): ['C'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['1.774'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]] ========================================= Step Time Energy fmax BFGS: 0 10:41:46 -4.975024 1.717909 BFGS: 1 10:41:46 -5.070228 0.892316 BFGS: 2 10:41:46 -5.110764 0.150742 BFGS: 3 10:41:46 -5.112115 0.017171 BFGS: 4 10:41:46 -5.112133 0.000395 BFGS: 5 10:41:46 -5.112133 0.000001 BFGS: 6 10:41:46 -5.112133 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0749137882095997e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.8754157539388638, 2.7422526693289243e-33, 5.097397965727735e-34], [1.7336297177867922e-33, 1.8754157539388638, -3.2927631007655035e-20], [-5.03206745944609e-34, -3.2927631007655185e-20, 1.8754157539388638]]) forces = [[0. 0. 0.]] stress = [-1.07491379e-11 -1.07491379e-11 -1.07491379e-11 -8.30569324e-31 1.32634778e-48 -4.71990802e-60] energy per atom = -5.11213315714634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0