Dear PWscf community, I am wondering whether one can perform calculations with PWscf using the virtual crystal approximation (VCA) for systems, where one site is only partially (10-30%) occupied by a magnetic atom, and the rest of the site is empty?
I am interested in using VCA in combination with LDA+U or PBE+U, because I have to study a large system which does not work with full-electron codes where one can take advantage of the coherent potential approximation (CPA). By browsing through the mailing list, as I understood, in PWscf such VCA calculations can be performed by generating first a new "mixed" type pseudopotential with the virtual.x utility. I can imagine how that would work, if I have a system where as an example one has a mixture of 50% Fe and 50% Co or something similar on an atomic site. However, how is one supposed to proceed, if a site is only partially occupied, and the rest of the site is empty? Can one even generate such thing as a completely empty potential, which than need to be mixed with the real potential of the particular atoms (Fe and Co in my case)? If yes, would that still work with VCA, and would the results be trustworthy? Any helpful remark/comment is appreciated. Best regards, Janos. ========================================== Dr. Janos Kiss e-mail: [email protected] Johannes Gutenberg-Universitaet Institut f. Anorg. u. Analyt. Chemie AK Prof. Dr. Claudia Felser Staudinger Weg 9 / Raum 01-230 55128 Mainz/ Germany Phone: +49-(0)6131-39-22703 Fax: +49-(0)6131-39-26267 Web: http://www.superconductivity.de/ =========================================
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