[Pw_forum] Convergence Test

[Mofrad, Amir Mehdi (MU-Student)]

Dear all,


I want to do some calculations on zeolites (mostly consist of Si, Al, and O). So far I have realized that the right choice of cutoff, K_POINTS, and pseudopotential should be done in order to do so. I have two questions here:


1. Are there more parameters than these three to adjust?


2. How should it be done? In other words, When I'm doing the convergence test based on for example Cutoff Vs Total energy what should I choose for K_POINTS and pseudpotential in the meantime?


Any help would be thoroughly appreciated.


Best,


Amir M. Mofrad

Graduate Research Assistant

Chemical Engineering Department

University of Missouri
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