Dear qe users, I'm a qe beginner, therefore, came up with a simple question. If i have to study the interaction of Li/Na with graphene, so in this case how will i choose the ecutwfc value? Should i do a convergence test w.r.t ecutwfc for pure graphene or I must check the convergence of Li adsorbed graphene and Na adsorbed graphene separately? For my pristine graphene, I found the 40Ry value to be enough to converge graphene but when I studied the Li interaction, my calculated adsorption value was very much underestimated from my SIESTA/Gaussian/VASP values. Finally, I checked the convergence of ecutwfc of Li/Na adsorbed graphene and found that 110Ry value is better for both the Na and Li. This being said that an enormous increase in computational time. I have seen a paper in which the authors used 30Ry and reported the accurate results. My question is, the 110Ry is ok for Li/Na graphene systems or I have done a mistake? Thanks in advance
Saif Department of physics, ufjf, Brazil <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail&utm_term=icon> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail&utm_term=link> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
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