Tutorials

Important

Before you get started, make sure that you have:

• installed the aiida-quantumespresso and aiida-phonopy packages (see instructions)

• configured the pw.x code (see instructions)

• installed the SSSP pseudopotential family (see instructions)

In this section you will find some tutorials that you will guide you through how to use the aiida-vibroscopy plugin, from zero to hero! We strongly recommend to start from the first one and work your way up with the other ones.

Go to one of the tutorials!

New in version 1.2.0:
New post-processing calculation to compute Pockels tensor! Check out the new tutorial! 🚀

1. Phonon band structure: get started with predicting the phonon dispersion of silicon.

2. Dielectric properties: compute the dielectric and Raman tensors of silicon.

3. Raman spectra: learn the automated calculation of Raman spectra of silicon.

4. Polar materials: predict the phonon and dielectric properties of AlAs with LO-TO splitting.

5. Spectra using different functionals: compute the vibrational spectra of LiCoO₂ using DFT and DFT+U+V, and understand the power of Hubbard corrections comparing the results to experiments!

6. Pockels tensor (thanks to Virginie de Mestral): compute the Pockels tensor of AlAs, and resolve the electronic and ionic contributions.

Here below the estimated time to run each tutorial (jupyter notebook):

Document	Modified	Method	Run Time (s)	Status