Hello, I am using WIEN2k and BoltzTraP for my research. We know that for the calculation of DOS, optical properties and transport properties, denser k mesh is needed. For the SCF cycle we can just check the energy but these calculations I do not know what will be the reference. How to do the k point convergence test for these? Thank you.
Hello.
The simple answer is that you have to do the same k-pts convergence tests in respect to EVERY property that you want to calculate: so i.e. in the case of DOS, you should increase the k-points mesh unless You see no changes (or just acceptable) in DOS plot. Same with the other properties, increase k mesh until you see no changes in those calculated properties. For DOS the good starting point is k-pts x 2 in every direction.
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