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 12:11:00 -26.876562 0.396691 BFGS: 1 12:11:00 -26.883163 0.379856 BFGS: 2 12:11:01 -26.929238 0.235816 BFGS: 3 12:11:01 -26.954299 0.099604 BFGS: 4 12:11:01 -26.959987 0.004759 BFGS: 5 12:11:01 -26.960000 0.000103 BFGS: 6 12:11:01 -26.960000 0.000000 BFGS: 7 12:11:01 -26.960000 0.000000 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 4.58597697e-50 1.14649424e-50] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.73247121e-51 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[3.7300000093024104, 2.5993214526748785e-33, 2.529066171563299e-34], [1.9965910599493623e-33, 3.7300000093024104, 7.647268092057505e-19], [-2.6709836205987795e-34, 7.647268092057505e-19, 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 5.35541077e-31 1.63923663e-62 -4.84420444e-62] 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