Dear QE users,
I have a bcc structure (input file enclosed to this message) and I would
like substitute one atom at corner by other atom and in the next step two
atoms at corners substitute by other atoms.
I mean that I would like have something like Fe_{1.875}X_{0.125} and
Fe_{1.75}X_{0.25} .
I suppose that I have to create a supercell 2x2x2.
My question is: what is the most convinient way to create a supercell with
substituted atoms? Moreover, is it possible to keep ibrav=3?Thank you in advance for your help. Artur -- Institute of Physics Czestochowa University of Technology
Fe.scf.in
Description: Binary data
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