element(s): ['Co', 'Cr'] AFLOW prototype label: AB_cP2_221_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: ['3.1963'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[3.1963, 0, 0], [0, 3.1963, 0], [0, 0, 3.1963]] ========================================= Step Time Energy fmax BFGS: 0 12:24:28 -7.262716 3.448930 BFGS: 1 12:24:28 -7.736973 2.911382 BFGS: 2 12:24:28 -8.114660 2.082584 BFGS: 3 12:24:28 -8.349046 1.015372 BFGS: 4 12:24:28 -8.423229 0.069817 BFGS: 5 12:24:28 -8.423654 0.011021 BFGS: 6 12:24:28 -8.423665 0.000190 BFGS: 7 12:24:28 -8.423665 0.000000 BFGS: 8 12:24:28 -8.423665 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.600937680926448e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Cr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8750333042971397, 7.492006207787047e-33, 7.641482479465516e-33], [-1.1251737803471424e-32, 2.8750333042971397, 2.8156766656225884e-17], [2.376327875576359e-33, 2.8156766656225896e-17, 2.8750333042971397]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.60093768e-13 -4.60093768e-13 -4.60093768e-13 -8.83105750e-30 -2.48532649e-34 -2.28387571e-50] energy per atom = -4.211832435618391 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0