[Pw_forum] pwcond diff leads with some shift in space

[Gabriele Sclauzero]

Dear M. Sanaee,

    there are two ways to specify the regions of the leads, depending if you do a single scf calculation for the whole structure (left lead+scattering region+right lead) or separate calculations for these three regions. In the latter case, you don't need bds bdr and bdl, but you have to specify prefixl, prefixs, and prefixr.
If you have a unique calculation (just one prefix), then it's a bit more tricky... Alexander has some notes on his webpage
http://people.sissa.it/~smogunov/
(under PWCOND, at the bottom of the page). Essentially, you have to tell the code at which point (z coordinate) the left lead ends (the scattering regions starts there) and where the scattering region ends (the right lead starts there).

HTH

GS

P.S.: please specify your academic afiliation

Il giorno 24/dic/2011, alle ore 11.47, mary bababarghi ha scritto:

> I want to simulate the transport of a scattering region which is between two identical contacts , but these contacts have a little shift in space.
> In other words, the right lead at y-direction is 7Angestrum upper than left lead.
> I have read the pwcond_input help but couldn't understand some items.
> Would you please help us?
> 
>  How should I define the 'bds', 'bdr' and 'bdl' in cond.in input file?
> 
> Thank you in advance
> Looking forward to your help.
> M. Sanaee
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120105/33d5b23d/attachment.html>