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: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== 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 14:15:27 -4.402276 0.7243 BFGS: 1 14:15:27 -4.418087 0.3016 BFGS: 2 14:15:27 -4.420471 0.2380 BFGS: 3 14:15:27 -4.420843 0.1447 BFGS: 4 14:15:27 -4.421156 0.0115 BFGS: 5 14:15:27 -4.421157 0.0014 BFGS: 6 14:15:27 -4.421157 0.0000 BFGS: 7 14:15:27 -4.421157 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4096421511234857e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.8020283136213164, -4.652044734916821e-33, -4.875283263652613e-34], [-6.435313453262338e-33, 1.8020283136213164, -2.824072945554835e-19], [-8.923766694952586e-34, -2.8240729455548187e-19, 1.8020283136213164]]) forces = [[0. 0. 0.]] stress = [-1.40964215e-11 -1.40964215e-11 -1.40964215e-11 5.73549367e-28 -5.13007787e-45 1.07380623e-59] energy per atom = -4.421157152659826 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0