Hello, I am a beginner in DFT calculations and I am studying Li diffusion in Si. I am confused at the moment about which pseudopotential should I use. Can someone suggest some pseudopotentials for Si and Li which I can use for my calculations? Also, what should be the criteria in choosing a pseudopotential in general?
Thanks Mitul Mundra Final year dual degree student Department of Chemical Engineering IIT Kanpur -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131024/b99c7a11/attachment.html
