#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,
labels=band_labels)
phonon_scell.write_yaml_band_structure()
bs_plt = phonon_scell.plot_band_structure()
bs_plt.xlabel("")
