[Pw_forum] mixture

Paolo Giannozzi giannozz at democritos.it
Tue Feb 14 17:09:32 CET 2012

On Fri, 2012-02-10 at 19:10 +0100, mateusz dulski wrote:

> I would ask if it is possible to calculate different crystal structure
> when based on the crystalographical data we get two or more atoms in
> one position i.e mixture position?

you can use an average pseudo-potential (Virtual Crystal Approximation:
see upftools/virtual.f90 ). Or you can set up a supercell. Or you can
choose a specific atomic arrangement. What is more appropriate depends
upon the system and what you want to calculate


Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

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