from phonopy.structure.symmetry import Symmetry from phonopy.interface.vasp import read_vasp from phonopy.file_IO import parse_FORCE_SETS, parse_BORN from phonopy.structure.spglib import get_stabilized_reciprocal_mesh from phonopy.structure.tetrahedron_method import TetrahedronMethod from phonopy.phonon.tetrahedron_mesh import TetrahedronMesh cell = read_vasp(sys.argv[1]) phonon = Phonopy(cell, [[2, 0, 0], [0, 2, 0], [0, 0, 2]], is_auto_displacements=False) force_sets = parse_FORCE_SETS() phonon.set_force_sets(force_sets) phonon.set_post_process([[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]]) primitive = phonon.get_primitive() born = parse_BORN(primitive) phonon.set_nac_params(born) symmetry = phonon.get_primitive_symmetry() mesh = [20, 20, 20] # phonon.set_mesh(mesh) # phonon.set_total_DOS(sigma=0.1) # phonon.plot_total_DOS().show() rotations = symmetry.get_pointgroup_operations() thm = TetrahedronMesh(phonon.get_dynamical_matrix(), mesh, rotations, is_gamma_center=True) thm.run_dos() for f, iw in zip(thm.get_frequency_points(), thm.get_integration_weights()): print f, iw