element(s): ['Al', 'Ni'] 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: ['2.8655'] model name: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[2.8655, 0, 0], [0, 2.8655, 0], [0, 0, 2.8655]] ========================================= Step Time Energy fmax BFGS: 0 12:20:57 -9.059671 0.144047 BFGS: 1 12:20:57 -9.060444 0.106673 BFGS: 2 12:20:57 -9.061400 0.002299 BFGS: 3 12:20:57 -9.061400 0.000038 BFGS: 4 12:20:57 -9.061400 0.000000 BFGS: 5 12:20:57 -9.061400 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.653359837532232e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ni'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8770518733472694, -1.4276348911613602e-33, 2.9288410734261764e-33], [6.9942969784057255e-37, 2.8770518733472694, 2.660131687895959e-20], [4.0963754334054505e-33, 2.6601316878959592e-20, 2.8770518733472694]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-7.65335984e-15 -7.65335984e-15 -7.65335984e-15 -3.98874188e-30 -6.20460064e-35 -2.49645179e-50] energy per atom = -4.530699994031174 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0