What should be consider when we gonna choose the k-points like 4x4x4 or 9x9x3 etc. in CASTEP code?

05 September 2020 0 9K Report

At the time of geometry optimization we looking for energy minimization as well as structural stability. For geometry optimization, we vary the cutoff energy, k-points etc. It is not clear to me what should we consider when we going to be changed the k-points?

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