[Pw_forum] Layers of different materials

Stefano Baroni baroni at sissa.it
Thu Jun 23 21:21:33 CEST 2011

Sareh: sorry for you, but I'm afraid there is no free lunch. If what you are after depends on the actual geometry of the system, there is no other way than simulating the supercell .

Stefano Baroni, Trieste -- swift message written and sent on the go

On 23/giu/2011, at 14:45, "Heidari, Sareh" <s.heidari at ucl.ac.uk> wrote:

> 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.
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