[Pw_forum] building surfaces using gdis

[William DeBenedetti]

Hello,

I strongly recommend using the atomic simulation environment (ASE) to
generate surface supercells. Note that Espresso is not an approved
calculator for ASE but you can still generate surfaces with ease. I
typically generate the supercell, then extract the cartesian coordinates
and cell parameters for Espresso. It is written in Python.

You can find it here: https://wiki.fysik.dtu.dk/ase/

Will DeBenedetti
Doctoral Candidate
Cornell University

On Sat, May 20, 2017 at 3:04 AM, Pascal Boulet <pascal.boulet at univ-amu.fr>
wrote:

> Hello,
>
> You can try with VESTA:
> http://jp-minerals.org/vesta/en/
>
> HTH
> Pascal
>
> -
> Pascal Boulet *- MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE*
> Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen
> - 13013 Marseille
> Tél: +33(0)4 13 55 18 10 <+33%204%2013%2055%2018%2010> - Fax : +33(0)4 13
> 55 18 50 <+33%204%2013%2055%2018%2050>
> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire -
> Email : pascal.boulet at univ-amu.fr
>
>
>
>
>
>
> Le 19 mai 2017 à 10:11, Winfred Mulwa <mulwawinfred at gmail.com> a écrit :
>
> Dear all
> I am trying to build surfaces using gdis and it shows i am not getting
> there. Kindly, is there any one with an idea on how to go about it??
> Kind regards
> Dr. Mulwa Winfred.
> Computational Material Science,
> University of Eldoret,
> Kenya.
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