Large deformation with Exciting code

exciting
1

I am wondering if the Exciting Code works well with a large deformation for a crystal? For example, a strain along x axis, along y axis, or xy in-plane strain with a strain value up to 50%?

Thank you very much for creating the greatest code ever!

Khanh B. Vu

2

A general answer would be yes in principle, although it would be best to do any cell or atomic relaxation in FHI AIMS first. It might also not be computationally feasible for large cells of > 50 atoms.

Cheers,
Alex