Hi all Quantum Espresso users I had a problem checking the optical properties of sodium iodide. When I use a primitive cell (8 atoms) to calculate the refractive index, the result is very close to the reference result, but when I use Supercell (64 atoms), not only does the result not get better but there is a drastic reduction in the refractive index. I would be grateful if someone could justify the reason for this and make a suggestion to resolve it.
Bests -- *Seyed Mehrdad Zamzamian, PhD.* Shahid Beheshti University Tehran, Iran
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