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

[Tram Bui]

Dear Dr. Baroni,

     I think I got it now. As long as I build a super cell that contain the
interfaces, doesn't matter how many crystal structures are there in that
super cell, the K-points will be sampled according to that super cell. Is
that correct? Thank you very much!

Regards,
Tram

On Wed, Oct 24, 2012 at 12:39 AM, Stefano Baroni <baroni at sissa.it> wrote:

> 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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-- 
Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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