[gpaw-users] LCAO DZP basis set for Cr

[Ulrik Grønbjerg Andersen]

Dear fellow users

I would like to do LCAO calculations involving a Pt-Cr alloy, but the Cr DZP basis provided in the regular collection of setups and basis sets, gives weird results. One of the Cr atoms is drawn extremely (unphysically) close to some of the Pt atoms. Does anyone out there have a better basis set for Cr, or other suggestions on how to solve the problem?

Best wishes


Ulrik Grønbjerg

PhD student

FYS-CINF

DTU Physics



Technical University of Denmark

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Department of Physics

Street

Building 307

DK - 2800 Kgs. Lyngby

Denmark

Direct +45 45253223

ugan at fysik.dtu.dk<mailto:ugan at fysik.dtu.dk>

www.fysik.dtu.dk<http://www.fysik.dtu.dk/>





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