for q, d, freq in zip(q_points, distances, frequencies):
print q, d, freq
phonon.plot_band_structure().show()
# Mesh sampling 20x20x20
phonon.set_mesh([20, 20, 20])
phonon.set_thermal_properties(t_step=10,
t_max=1000,
t_min=0)
# DOS
phonon.set_total_DOS(sigma=0.1)
for omega, dos in np.array(phonon.get_total_DOS()).T:
print "%15.7f%15.7f" % (omega, dos)
phonon.plot_total_DOS().show()
# Thermal properties
for t, free_energy, entropy, cv in np.array(phonon.get_thermal_properties()).T:
print ("%12.3f " + "%15.7f" * 3) % ( t, free_energy, entropy, cv )
phonon.plot_thermal_properties().show()
# PDOS
phonon.set_mesh([10, 10, 10],
is_mesh_symmetry=False,
is_eigenvectors=True)
phonon.set_partial_DOS(tetrahedron_method=True)
omegas, pdos = phonon.get_partial_DOS()
pdos_indices = [[0], [1]]
phonon.plot_partial_DOS(pdos_indices=pdos_indices,
legend=pdos_indices).show()
append_band(bands, [0.5, 0.0, 0.0], [0.5, 0.5, 0.0])
append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0])
append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.5, 0.5])
phonon.set_band_structure(bands)
q_points, distances, frequencies, eigvecs = phonon.get_band_structure()
for q, d, freq in zip(q_points, distances, frequencies):
print q, d, freq
phonon.plot_band_structure().show()
# Mesh sampling 20x20x20
phonon.set_mesh([20, 20, 20])
phonon.set_thermal_properties(t_step=10, t_max=1000, t_min=0)
# DOS
phonon.set_total_DOS(sigma=0.1)
for omega, dos in np.array(phonon.get_total_DOS()).T:
print "%15.7f%15.7f" % (omega, dos)
phonon.plot_total_DOS().show()
# Thermal properties
for t, free_energy, entropy, cv in np.array(phonon.get_thermal_properties()).T:
print("%12.3f " + "%15.7f" * 3) % (t, free_energy, entropy, cv)
phonon.plot_thermal_properties().show()
# PDOS
phonon.set_mesh([10, 10, 10], is_mesh_symmetry=False, is_eigenvectors=True)
phonon.set_partial_DOS(tetrahedron_method=True)
omegas, pdos = phonon.get_partial_DOS()
pdos_indices = [[0], [1]]
phonon.plot_partial_DOS(pdos_indices=pdos_indices, legend=pdos_indices).show()
