[Pw_forum] elastic properties of orthorhombic structure

[Eyvaz Isaev]

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.

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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.
> 
> 
> 
> 
> 
> 
> 
>       
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