[Pw_forum] Calculation of Physical quantity using pw.x executable.

[Pascal Boulet]

Dear Sapna,

Easy answer: have a look at the numerous examples given in the QE distribution. Run the examples, learn the logic of the keywords.

Best regards
Pascal

Le 10 août 2015 à 07:49, sapna bondwal <sapna.9305bondwal at gmail.com> a écrit :

> 
> Dear all,
> 
> I want someone to give me the gist of all properties that can be calculated
>  and all physical quantities that can be obtained by using pw.x executable.
> I am interested in nanosystems. I have seen supercell approach written in
> every paper but I want to make it clear what it actually is? How do we use
> it for doing structural optimization of nanosystem? I expect some simple
> examples which can clarify the basic approach.   
> -- 
> 
> Sapna Bondwal
> Research Scholar
> IIT ROORKEE
> 
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--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.boulet at univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire.

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