element(s): ['H', 'Ni'] 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: ['3.664'] model name: MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[3.664, 0, 0], [0, 3.664, 0], [0, 0, 3.664]] ========================================= Step Time Energy fmax BFGS: 0 14:31:24 -26.876562 0.3967 BFGS: 1 14:31:24 -26.883163 0.3799 BFGS: 2 14:31:24 -26.929238 0.2358 BFGS: 3 14:31:24 -26.954299 0.0996 BFGS: 4 14:31:25 -26.959987 0.0048 BFGS: 5 14:31:25 -26.960000 0.0001 BFGS: 6 14:31:25 -26.960000 0.0000 BFGS: 7 14:31:25 -26.960000 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.007505725521444e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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] [9.17195394e-50 5.00000000e-01 0.00000000e+00] [0.00000000e+00 2.58167552e-35 5.00000000e-01]] cellpar = Cell([[3.7300000093024104, -5.8053164478619156e-33, -1.9372643258001135e-32], [3.27617765628473e-33, 3.7300000093024104, 1.281746466922876e-18], [4.7656906015392346e-33, 1.2817464669228509e-18, 3.7300000093024104]]) 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 = [-4.00750573e-13 -4.00750573e-13 -4.00750573e-13 1.28550680e-28 -7.38280755e-35 1.90647032e-50] energy per atom = -3.3700000000401893 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0