[Pw_forum] exchange-correlation and pseudopotential

Uri Argaman argamanu at post.bgu.ac.il
Mon Apr 4 09:04:13 CEST 2016


Dear QE users and developers

I want to do calculation with MGGA_MS functional for titanium. I do not
find pseudopotential with this XC (ultrasoft is preferred). How can I do
such calculation? Is the best way to use pslibrary? Is it reasonable to
work with different XC than used in the pseudopotential?

Thank you very much

Uri Argaman

Materials Engineering Department

Ben-Gurion University of the Negev

Israel
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