How to do Virtual crystal approximation?

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ynwu · #1 Post by **ynwu** » Mon Nov 23, 2009 10:20 pm

I am working on a vacancy-doped system. Does anybody know how to do VCA? I am thinking generating a new pseudopotential, but the PP generation package is unavailable in the new versions of VASP. Is there anyway to get that? Thanks.

panda · #2 Post by **panda** » Wed Nov 25, 2009 7:11 pm

You could do the calculation in VASP and then extend it to VCA using tight binding