Yes, and no. You should think about what you really have.
Do you have a compound where the lattice parameter is set by 10^N atoms of bulk not the dopant. In this case it is incorrect to change the lattice parameter, but you need a large enough supercell to adequately model the local relaxations (strain fields). Alternatively, do you have a true alloy where the overall dopant concentration is high enough that the lattice parameter changes? In that case you do have to optimize the volume of the alloy. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Sep 15, 2015 02:57, "Khoirom Kabita" <kabitakabit...@gmail.com> wrote: > Dear Sir, > > I generally perform volume optimization during calculation of > materials. Does the same apply for doped materials also. > > yours faithfully, > kabita > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://firstname.lastname@example.org/index.html >
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