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: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== 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 14:43:11 -10.835818 0.3373 BFGS: 1 14:43:11 -10.839973 0.2365 BFGS: 2 14:43:11 -10.843642 0.0267 BFGS: 3 14:43:11 -10.843684 0.0018 BFGS: 4 14:43:11 -10.843685 0.0000 BFGS: 5 14:43:11 -10.843685 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.1913292951224353e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ni'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.843935390927091, -2.1179456549894298e-32, -3.175447713232723e-33], [-8.666862070461294e-33, 2.843935390927091, 3.8849513348772774e-19], [7.759110482931299e-33, 3.8849513348771984e-19, 2.843935390927091]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 3.19132930e-10 3.19132930e-10 3.19132930e-10 -1.96140947e-26 -6.09594443e-33 1.80493002e-49] energy per atom = -3.669544969335682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0