element(s): ['C', 'Nb'] AFLOW prototype label: AB_cP2_221_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: ['2.806'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[2.806, 0, 0], [0, 2.806, 0], [0, 0, 2.806]] ========================================= Step Time Energy fmax BFGS: 0 14:46:46 -8.318390 4.0433 BFGS: 1 14:46:46 -8.892582 3.5638 BFGS: 2 14:46:46 -9.369789 2.7294 BFGS: 3 14:46:46 -9.687207 1.4093 BFGS: 4 14:46:46 -9.760006 0.5640 BFGS: 5 14:46:46 -9.770173 0.0783 BFGS: 6 14:46:46 -9.770388 0.0036 BFGS: 7 14:46:46 -9.770388 0.0000 BFGS: 8 14:46:46 -9.770388 0.0000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.421773658575936e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'Nb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.5428878429099364, 4.8671756205206456e-33, -2.2767039232283142e-33], [-6.939219517430205e-35, 2.5428878429099364, 7.017320235152066e-18], [-7.443710778010315e-33, 7.017320235152063e-18, 2.5428878429099364]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [8.42177366e-10 8.42177366e-10 8.42177366e-10 1.90166882e-25 9.53094696e-34 3.55870530e-51] energy per atom = -4.885194193670006 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0