[Pw_forum] Questions regarding the K-points for an SCF calculation includes two different crystal structure

[Stefano Baroni]

The very concept if "k-point sampling" applies to periodic systems. Interfaces, by definition, break translational invariance. If you want to study them with periodic models (only choice with QE) you have to build such a model first, i.e. you have to define a suitable supercell. SB - SISSA

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

On 23/ott/2012, at 21:18, Tram Bui <trambui at u.boisestate.edu> wrote:

> Dear QE Users,
> 
>       I'm currently running into this issue and I wonder how the k-points can be chosen for a simple total energy calculation of a system includes an interface between two different crystal structures such as hexagonal cubic structure and simple cubic structure. Would anyone please give me some suggestions? 
> 
> Regards,
> 
> Tram Bui
> 
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
> 
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