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://www.democritos.it/pipermail/pw_forum/attachments/20110623/62d14cfe/attachment.htm
