element(s): ['Co', 'Ni'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6559'] model name: EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ni'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.6559, 0, 0], [0, 3.6559, 0], [0, 0, 3.6559]] ========================================= Step Time Energy fmax BFGS: 0 18:15:31 -17.429223 0.9776 BFGS: 1 18:15:31 -17.467733 0.8602 BFGS: 2 18:15:31 -17.563172 0.4140 BFGS: 3 18:15:31 -17.591113 0.0141 BFGS: 4 18:15:31 -17.591145 0.0001 BFGS: 5 18:15:31 -17.591145 0.0000 BFGS: 6 18:15:31 -17.591145 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.501669789956476e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Ni'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.07359624e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.07359624e-17] [0.00000000e+00 6.07359624e-17 6.07359624e-17]] cellpar = Cell([[3.556416788115529, 5.330223605216907e-33, 3.1045744865361634e-34], [2.470737264782505e-33, 3.556416788115529, 5.0035064242683565e-18], [-2.8629863002324215e-33, 5.003506424268362e-18, 3.556416788115529]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.50166979e-15 -5.50166979e-15 -5.50166979e-15 -5.62455652e-31 -8.12108227e-35 -1.69620223e-50] energy per atom = -4.378118792980059 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0