[Pw_forum] elastic properties of orthorhombic structure
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri May 15 17:10:35 CEST 2009
Dear Galami,
> Dear Kalami,
Ooops, I have misprinted your name. Sorry.
Bests,
Eyvaz.
--- On Fri, 5/15/09, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] elastic properties of orthorhombic structure
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Friday, May 15, 2009, 2:48 PM
>
> Dear Kalami,
>
> Of course, you can do that in QE (pscf), but applying
> strains and calculating total energies for these strained
> lattices.
> There is no direct way to calculate elastic constants in QE
> (I mean prepare an input file and submit a job).
> Please find the paper "First principles elastic constants
> and electronic structure of \alpha-Pt2Si and PtSi, O.
> Beckstein, J.E. Klepeis, G.L.W. Hart, and O.Pankratov" in
> Phys.Rev.B or cond-mat in arXiv.org (0008200v2) about
> strains to be applied.
>
> Please do not forget provide your affiliation.
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of
> Steel & Alloys, Russia,
> Department of Physics, Chemistry, and Biology (IFM),
> Linkoping University, Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se,
> isaev at ifm.liu.se,
> eyvaz_isaev at yahoo.com
>
>
> --- On Fri, 5/15/09, kada galami <physolde at yahoo.fr>
> wrote:
>
> > From: kada galami <physolde at yahoo.fr>
> > Subject: [Pw_forum] elastic properties of orthorhombic
> structure
> > To: Pw_forum at pwscf.org
> > Date: Friday, May 15, 2009, 2:14 PM
> >
> > dear all
> >
> > i want to know if we can calculate elastic
> properties
> > of orthorhombic structure with pwscf code.
> >
> > thank all.
> >
> >
> >
> >
> >
> >
> >
> >
> > -----Inline Attachment Follows-----
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
More information about the Pw_forum
mailing list