[Pw_forum] (no subject)

mohnish pandey mohnish.iitk at gmail.com
Mon Jun 3 13:37:48 CEST 2013


You have to do slab calculation to simulate a thin film. There are many
examples involving slabs in QE. But you have to create the slab by yourself
using the optimized bulk structure. First you have to decide the direction
in which you want to cleave the bulk then with the help of visualization
tool like XCrysden, you can create the slab.

On Mon, Jun 3, 2013 at 8:07 AM, samad zare <samadzare at gmail.com> wrote:

> Dear all,
> Now, i am  trying to calculate same properties sio2 for thin films. As a
> first step, we need to generate case.struct for the thin film.
> For this, i have searched in pwscf forum to do these kind of
> calculations, i didn't find any tutorial type input for thin film
> structure file.
> As a beginners,i need some basic guidelines to build the thin film
> structure file. So, i am  requesting some one to provide the
> preliminary
> details to do so. What are all the changes in structure file from bulk
> to thin films ???*
> *
> Thanks in advance
> --
> With Best Regards
> SAMAD ZARE, phD  Student UTM university
> Nanotechnology Research Alliance
> APSI, UTM 81310, Skudai,Johor Bahru, Malaysia
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

Mohnish Pandey,
PhD Student,
Center for Atomic-scale Materials Design,
Department of Physics,
Technical University of Denmark
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