RKBK

Since I'm still interested in using cutoff lengths rather than just "common sense" when choosing k-point sampling, I've now done convergence calculations for O adsorption on a 4 Å thick...

I am not quite sure about whether the mesh is gamma-centered. The first calculation was from QE and the second calculation was done with GPAW, where apparently you can force...

Thanks for your comments! My calculations are most likely not including the k point (unless QE and GPAW do that by default sometimes). Yeah, that looks worrying. By the way,...

@ajjackson Regarding "origin shifts" and whether it is positive to include the gamma point, I recently found some discussion on this topic in the 2013 paper by Sun and Ceder...