Phonons Tutorial#

In this tutorial we will show how to setup a calculation for vibrational properties. We will show the main components of the phonon plugin. For further details, have a look at the corresponding in-app guides of the app.

../_images/phonon_settings.png — In step 2, it is possible to setup the vibrational settings parameters, such as the type of simulation and the size of the supercell used to compute finite atomic displacements.#

../_images/phonon_bands.png — As the first result, we have the phonon band structure and related PDOS (aligned in energy).#

../_images/raman_IR_modes.png — If Raman and IR spectra are computed, it is possible to see the active modes in an animated representation#

../_images/neutron_scattering.png — The last result panel allows the user to compute the inelastic neutron scattering dynamic structure factor (as computed from phonon results).#