element(s): ['Ag'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.933', '1.6373338'] model name: EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.933, 0, 0], [-1.4665, 2.5400525092998, 0], [0, 0, 4.8023]] ========================================= Step Time Energy fmax BFGS: 0 14:45:04 -5.665032 0.5372 BFGS: 1 14:45:04 -5.674826 0.4502 BFGS: 2 14:45:04 -5.691317 0.0975 BFGS: 3 14:45:04 -5.691719 0.0646 BFGS: 4 14:45:04 -5.691810 0.0610 BFGS: 5 14:45:04 -5.692335 0.0018 BFGS: 6 14:45:04 -5.692335 0.0000 BFGS: 7 14:45:04 -5.692335 0.0000 BFGS: 8 14:45:04 -5.692335 0.0000 Minimization converged after 8 steps. Maximum force component: 9.612747712079248e-33 eV/Angstrom Maximum stress component: 2.0110881889435528e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.896372194197131, 1.0935480399177213e-17, 1.3038242607259014e-37], [-1.4481860970985656, 2.5083318989895904, -3.9287304018007785e-37], [-9.133293555308927e-37, 2.1073313809118136e-35, 4.679272476310962]]) forces = [[-5.95009060e-33 -2.24650338e-50 9.61274771e-33] [ 1.87627558e-69 -4.32914412e-68 -9.61274771e-33]] stress = [-1.23195688e-11 -1.23195688e-11 -2.01108819e-11 8.75136660e-34 -3.03156232e-34 2.84610485e-27] energy per atom = -2.8461616136979475 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0