element(s): ['Fe', 'Ni'] AFLOW prototype label: AB3_cP4_221_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5687'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.5687, 0, 0], [0, 3.5687, 0], [0, 0, 3.5687]] ========================================= Step Time Energy fmax BFGS: 0 16:48:56 -58.534060 8.241073 BFGS: 1 16:48:56 -59.561595 5.314196 BFGS: 2 16:48:56 -60.079402 1.407334 BFGS: 3 16:48:56 -60.111190 0.211183 BFGS: 4 16:48:56 -60.111866 0.019038 BFGS: 5 16:48:56 -60.111871 0.000111 BFGS: 6 16:48:56 -60.111871 0.000000 BFGS: 7 16:48:56 -60.111871 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.58089152891929e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.89796790e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.66924099e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.4653357643208818, 1.5133690788723542e-32, -6.926638615546832e-34], [2.593470953263353e-32, 3.4653357643208818, 1.1465153368842972e-17], [-2.608878815572586e-32, 1.1465153368843e-17, 3.4653357643208818]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [6.58089153e-15 6.58089153e-15 6.58089153e-15 9.64286380e-31 4.10572455e-33 2.65634787e-49] energy per atom = -15.027967798618413 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0