Hi everyone, I want to ask whether a converged Ecut and smearing width can be used in another model. I have a big model (functionalized carbon nanotube) and it's time-consuming to do scf calculation. I notice Stefano mentioned that Ecut is not strongly depended on particular configuration. (In topic Technique for converging Ecut and K-points?)
So can I used small model like diamond, nitrogen gas to do convergence test and then use the preferred parameter in my big model? Why I can or can't do that? Also, if the dimension of the system is big. Is it necessary to select a very dense k-mesh? Is there a preferred k-point density in reciprocal space? Thank you for your time. Any comment will be appreciated. Yangchuan Li UT Austin | ME
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