[Pw_forum] k-mesh in pwcond

[Gabriele Sclauzero]

xirainbow wrote:
> Dear ：
> I do not think pwcond can set k-mesh along the transport direction.
> Instead, you can set k-mesh perpendicular  to the transport direction.
> 
> The transport device can be period perpendicular to the transport direction.
> However, it is not period along the transport direction

This is right, in the pwcond calculation the Born-von Karman PBCs are removed along the 
transport direction, and you need to take care only of the 2D BZ sampling in the 
perpendicular directions.
Anyway, in the preceding pwscf calculation, periodicity is still there in all 3 
directions, hence you need a proper k-point sampling also along the transport direction, 
especially for the leads, which usually are a bulk periodic unit (hence they may not be a 
supercell).

HTH

GS

> 
> On Sat, Nov 7, 2009 at 12:46 AM, Zubaer Hossain <zubaexy at gmail.com 
> <mailto:zubaexy at gmail.com>> wrote:
> 
>     Dear QE users,
> 
>     Is there any rule for choosing k-meshes for the lead and the
>     scattering region along the transport direction?
> 
>     Thanks in advance,
>     Zubaer
>     UIUC
> 
> 
> 
> 
> -- 
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
> 
> 
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