element(s): ['Ni'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5048'] model name: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.5048, 0, 0], [0, 3.5048, 0], [0, 0, 3.5048]] ========================================= Step Time Energy fmax BFGS: 0 16:33:25 1.656927 10.814938 BFGS: 1 16:33:25 0.141245 9.304725 BFGS: 2 16:33:25 -1.107658 7.257876 BFGS: 3 16:33:25 -2.098183 6.301614 BFGS: 4 16:33:25 -3.030404 5.938390 BFGS: 5 16:33:25 -3.805791 4.161683 BFGS: 6 16:33:25 -4.241000 1.568794 BFGS: 7 16:33:25 -4.303393 0.222230 BFGS: 8 16:33:25 -4.304590 0.009279 BFGS: 9 16:33:25 -4.304592 0.000046 BFGS: 10 16:33:25 -4.304592 0.000000 BFGS: 11 16:33:25 -4.304592 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.902088012338935e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.60973844e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.03210209e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.03210209e-34]] cellpar = Cell([[3.791010219809499, 1.935645557598334e-32, -8.574414530861109e-33], [2.0309425820205414e-32, 3.791010219809499, 7.768677010334632e-18], [7.663506639335808e-34, 7.768677010334623e-18, 3.791010219809499]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.90208801e-15 -1.90208801e-15 -1.90208801e-15 2.33058530e-31 1.80316008e-64 4.31990178e-65] energy per atom = -1.0761479666354123 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0