proper pseudo-potential for a system
Asked by
ALOKA RANJAN SAHOO
Hi, I am a beginner in using siesta code. How to decide the r-core value for *.inp input file for pseudopotential generation by ATOM program? How do I sure that the generated pseudopotential is good for my system. For example, suppose I take GaN system, then how do I sure that the generated Ga.psf and N.paf are good enough for describing the electronic structure properly?
In Contrib directory I find some provided pseudopotential, are they good enough to use??
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