element(s): ['Al', 'Pt'] 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: ['3.0702'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[3.0702, 0, 0], [0, 3.0702, 0], [0, 0, 3.0702]] ========================================= Step Time Energy fmax BFGS: 0 12:21:04 -8.698676 0.617211 BFGS: 1 12:21:04 -8.713140 0.477889 BFGS: 2 12:21:04 -8.736614 0.049332 BFGS: 3 12:21:04 -8.736887 0.002980 BFGS: 4 12:21:04 -8.736888 0.000012 BFGS: 5 12:21:04 -8.736888 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.7163755815430536e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Pt'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.1358527896639816, -1.0094812729587951e-32, 1.805073029829682e-34], [-1.310378429417169e-32, 3.1358527896639816, -1.02423956845502e-17], [1.390208779128201e-32, -1.0242395684550219e-17, 3.1358527896639816]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.71637558e-10 -1.71637558e-10 -1.71637558e-10 -3.20257156e-26 1.04454674e-34 2.28141828e-50] energy per atom = -4.368444037615956 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0