import ATK from ATK.KohnSham import * from MonkhorstPack import * ATK.setVerbosityLevel(10) atom = [Iron] position = [(0.0,0.0,0.0)]*Angstrom unitcell = BodyCenteredCubic(2.87*Angstrom) iron_crystal = BulkConfiguration( bravais_lattice=unitcell, elements=atom, cartesian_coordinates=position ) (k_points,weights) = MonkhorstPackGrid( n_abc=[3,3,3], bulk_configuration=iron_crystal, time_reversal_symmetry=True, verbosity_level=ATK.verbosityLevel() )