[Pw_forum] made nanowire

[Axel Kohlmeyer]

On Sun, Apr 8, 2012 at 8:57 AM, samad zare <samadzare at gmail.com> wrote:
> dear all pwscf user
> i want simulation nanowires by pwscf  how can do it?

like all other system. define the starting geometry
and have a go. to make a wire you can either compute
the positions or take a crystal and remove the positions
that don't fit with your desired shape of wire.

> i know we must made supercell how to  made supercell?

trivial. take a singe cell and replicate.

cheers,
    axel.


> --
> With Best Regards
> SAMAD ZARE, phD  Student UTM university
> Nanotechnology Research Alliance
> APSI, UTM 81310, Skudai,Johor Bahru, Malaysia
>
>
>
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-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.