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
