phonon.run_thermal_properties(t_step=10, t_max=1000, t_min=0)
# DOS
phonon.run_total_dos(sigma=0.1)
dos_dict = phonon.get_total_dos_dict()
for omega, dos in zip(dos_dict['frequency_points'], dos_dict['total_dos']):
print("%15.7f%15.7f" % (omega, dos))
phonon.plot_total_dos().show()
# Thermal properties
tprop_dict = phonon.get_thermal_properties_dict()
for t, free_energy, entropy, cv in zip(tprop_dict['temperatures'],
tprop_dict['free_energy'],
tprop_dict['entropy'],
tprop_dict['heat_capacity']):
print(("%12.3f " + "%15.7f" * 3) % (t, free_energy, entropy, cv))
phonon.plot_thermal_properties().show()
# PDOS
phonon.run_mesh(mesh=[10, 10, 10],
is_mesh_symmetry=False,
with_eigenvectors=True)
phonon.run_projected_dos(use_tetrahedron_method=True)
pdos_dict = phonon.get_projected_dos_dict()
omegas = pdos_dict['frequency_points']
pdos = pdos_dict['projected_dos']
pdos_indices = [[0], [1]]
phonon.plot_projected_dos(pdos_indices=pdos_indices,
legend=pdos_indices).show()
