[Pw_forum] Convergence Test
Mofrad, Amir Mehdi (MU-Student)
amzf5 at mail.missouri.edu
Mon Jul 25 17:06:06 CEST 2016
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.
Amir M. Mofrad
Graduate Research Assistant
Chemical Engineering Department
University of Missouri
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