[Pw_forum] Layers of different materials

[Heidari, Sareh]

Dear QE users,

I am quite new to using Quantum Espresso. Apologies in advance for this very elementary question.

I would like to do an scf calculation on a structure that has layers of different materials. For example, 7 layers of Cu in an fcc structure (100) surface, followed by two layers of CuN (100) surface.
I started by calculating bulk Cu and then bulk CuN. However, I could not find how to create layers without making a very large supercell that is 9 layers (7+2) thick.

Is there another way for me to approach this problem that would allow me to use smaller unit cells? Or is the approach I mentioned above the recommended one?

Again, I am sorry if this has been asked before; I have tried searching the archive, user guide and other sources but hadn't come across an answer. Many thanks in advance.

Kind regards,
Sareh

_____________________________
Sareh Heidari
PhD Student
London Centre for Nanotechnology
University College London
17-19 Gordon Street,
London, WC1H 0AH.
____________________________
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110623/62d14cfe/attachment.html>