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()