Skip to main content
6 votes

Which IBRION tag should be used for finite displacement method in calculating Phonons spectrum?

Phonopy creates different POSCAR file in which atoms are perturbed, as you are running each ...
Pranav kumar's user avatar
  • 4,306
4 votes

How to construct thin film structure of desired thickness in quantum espresso?

You can't construct the thin film itself with Quantum Espresso, but only calculate it's properties. You first have to create the unit cell of the thin film with some other software. As an example here ...
Amir K's user avatar
  • 628
4 votes

In VASP, which option is better for monolayer relaxation: ISIF=3 or ISIF=4?

When dealing with monolayers, I have found that using the ISIF=4 tag is better and is less time-consuming. As mentioned in Vaspwiki, it allows the relaxation of ...
Chi Kou's user avatar
  • 5,853

Only top scored, non community-wiki answers of a minimum length are eligible