I am working with calcium oxide bilayer in quantum espresso. How do I choose pseudopotential for the calculations?

25 August 2023 0 6K Report

Here is a graph for energy vs interlayer distance for Ca.pbe-spn-kjpaw_psl.1.0.0.UPF , I did not get convergence. I also tried with Ca.pbe-spn-rrkjus_psl.1.0.0.UPF, still could not get convergence.

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