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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 15:58:40 -40.003431 22.412075 BFGS: 1 15:58:40 -43.195920 19.662386 BFGS: 2 15:58:40 -45.725417 13.349701 BFGS: 3 15:58:40 -46.910982 1.248747 BFGS: 4 15:58:40 -46.917204 0.461536 BFGS: 5 15:58:40 -46.918145 0.009948 BFGS: 6 15:58:40 -46.918145 0.000077 BFGS: 7 15:58:40 -46.918145 0.000000 BFGS: 8 15:58:40 -46.918145 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6257005172019093e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Pt'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8341063538376816, 4.219084964935274e-33, 1.0062878632328912e-32], [6.032482980113755e-33, 2.8341063538376816, 2.171589624532227e-19], [-1.0638201061730574e-32, 2.171589624532337e-19, 2.8341063538376816]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.62570052e-15 -1.62570052e-15 -1.62570052e-15 -5.03907417e-32 6.13830075e-33 1.97964634e-49] energy per atom = -23.459072576569575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0