# calculate forces and convert to phonopy force_sets
force_gap_scells = api_q.calc_force_sets_GAP(gp_xml_file, Scells_quippy)
#parse force set and calc force constants
phonon_scell.set_forces(force_gap_scells)
PhonIO.write_FORCE_SETS(phonon_scell.get_displacement_dataset()
) # write forces & displacements to FORCE_SET
force_set = PhonIO.parse_FORCE_SETS() # parse force_sets
phonon_scell.set_displacement_dataset(
force_set) # force_set is a list of forces and displacements
if NAC == True:
nac_params = PhonIO.get_born_parameters(
open("BORN"), phonon_scell.get_primitive(),
phonon_scell.get_primitive_symmetry())
if nac_params['factor'] == None:
physical_units = get_default_physical_units(interface_mode)
nac_params['factor'] = physical_units['nac_factor']
phonon_scell._nac_params = nac_params
phonon_scell.produce_force_constants()
phonon_scell.symmetrize_force_constants()
api_ph.write_ShengBTE_FC2(phonon_scell.get_force_constants(),
filename='FORCE_CONSTANTS_2ND')
# phonopy 2.7 changed format, ShengBTE won't read, use the file in api_qpv to write.
# calc and plot bandstructure
bands = api_ph.qpoints_Band_paths(Qpoints, Band_points)
phonon_scell.set_band_structure(bands,
is_eigenvectors=True,
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
