element(s): ['H', 'Pd'] AFLOW prototype label: AB_cF8_225_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: ['4.0996'] model name: EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.0996, 0, 0], [0, 4.0996, 0], [0, 0, 4.0996]] ========================================= Step Time Energy fmax BFGS: 0 11:12:04 -24.186049 1.266606 BFGS: 1 11:12:04 -24.252232 1.172210 BFGS: 2 11:12:04 -24.408948 0.914310 BFGS: 3 11:12:04 -24.526682 0.655114 BFGS: 4 11:12:04 -24.603810 0.376562 BFGS: 5 11:12:04 -24.641028 0.124714 BFGS: 6 11:12:04 -24.646049 0.011860 BFGS: 7 11:12:04 -24.646097 0.000500 BFGS: 8 11:12:04 -24.646097 0.000002 BFGS: 9 11:12:04 -24.646097 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.6892792397405214e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.11587237e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [1.08634842e-67 9.11587237e-35 5.00000000e-01]] cellpar = Cell([[4.22544297558302, -4.833010778286818e-33, 4.270717440755966e-34], [-5.0355063134327726e-33, 4.22544297558302, 4.060098117299521e-18], [3.6199552655353107e-34, 4.0600981172995204e-18, 4.22544297558302]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.68927924e-11 -4.68927924e-11 -4.68927924e-11 -2.57300089e-27 5.03387905e-35 1.82569427e-51] energy per atom = -3.0792164563574698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0