We have a researcher looking for simulation software for semiconductor defect studies. They are currently using VASP on their own in-lab cluster. They want to scale their studies. VASP is licensed. Are there opensource options like VASP that can support their line of work?
There are two options, ab-init (https://www.abinit.org/) and quantum espresso (https://www.quantum-espresso.org/) which are both opensource and free to download. They both have a very strong community and active mailing list. Are there any specific properties they are trying to study?
Per the researcher, they are looking for “implementation of Wannier90 and study electron-phonon coupling”.
Quantum Espresso includes electron-phonons with Wannier90 (EPW) package. It is open source and available free for download. The website has tutorials and workshop videos from earlier.