element(s): ['Al', 'Pd'] 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: ['3.0717'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[3.0717, 0, 0], [0, 3.0717, 0], [0, 0, 3.0717]] ========================================= Step Time Energy fmax BFGS: 0 11:17:40 -26.633102 13.616152 BFGS: 1 11:17:40 -28.505981 10.995668 BFGS: 2 11:17:40 -29.797115 5.630979 BFGS: 3 11:17:40 -29.977548 4.141404 BFGS: 4 11:17:40 -30.080900 0.699169 BFGS: 5 11:17:40 -30.084438 0.067873 BFGS: 6 11:17:40 -30.084471 0.001305 BFGS: 7 11:17:40 -30.084471 0.000002 BFGS: 8 11:17:40 -30.084471 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.533991951822042e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Pd'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8686696870590027, -3.766992770514097e-33, -2.9528375136983414e-33], [-5.7564283548468356e-33, 2.8686696870590027, -5.6504823494922065e-18], [4.872823617457527e-33, -5.650482349492212e-18, 2.8686696870590027]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 6.53399195e-12 6.53399195e-12 6.53399195e-12 -8.12075229e-28 -3.99418433e-33 1.19602133e-49] energy per atom = -15.042235316378074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0