[Pw_forum] Too big atomic spheres error

[raha khalili]

Dear Dr. Sclauzero

I appreciate your reply. It is so helpful.

Best Regards
Khadije


On Mon, Apr 14, 2014 at 6:11 PM, Sclauzero Gabriele <
gabriele.sclauzero at mat.ethz.ch> wrote:

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> Dear Dr. Sclauzero
>
> Thanks a lot for your help and suggestion. I studied mentioned examples
> and changed my input files. I separated electrodes in another file with
> prefix='au', molecule with prefix='adn' and pwcond.x with prefixl='au',
> prefixs='adn'
>
> So fast! Please have a look at Alexander's notes too:
> http://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/lectures.pdf
>
>
> and prefixs='au'.
>
> Did you mean prefixr='au'?
> Anyway, if you use ikind=1 (identical leads) you just need prefixl and
> prefixs.
>
> Now you need to check che complex band structure of your lead (with
> ikind=0 for prefixl='au').
> Then compare it to the one of the left part of the scattering cell (which
> must incorporata an "extension" of the lead leads on both sides) by using
> prefixt and bdl (again with ikind=0).
>
>
>
> Could you tell if I am in right way, please?
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> Dr. Gabriele Sclauzero
> Materials Theory - ETHZ
> ETH Zurich, HIT G 43.2
> Wolfgang-Pauli-Str. 27
> 8093 Zürich, Switzerland
>
> Phone +41 44 633 94 10
> Fax +41 44 633 14 59
> gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch>
> www.theory.mat.ethz.ch
>
>
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>



-- 
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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