QE-help to cross check results
KK M
Hi all,
This is a general question regarding my first attempt at calculating the band gap of the Cs₂CuSbCl₆ double perovskite using Quantum ESPRESSO. I followed procedures available from web sources, but I am uncertain whether my calculation steps are correct.
From my runs, I got a band gap of ~2.26 eV, whereas the reported value in the literature is ~1.7 eV. I am not sure whether this difference arises from methodological issues or setup errors on my part.
Would anyone be willing to review my input and output files and provide feedback? I would be happy to share them with anyone open to discussing this further. Since this material is well studied and reported hence my aim here is simply to reproduce the reported results as a learning step.
Many thanks in advance for your help.