[Pw_forum] mixture

[Paolo Giannozzi]

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

P.

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