[Pw_forum] Request
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Wed Nov 12 17:51:23 CET 2008
Dear Sanjeev,
Mainly you should define your (nano)structure, i.e. atomic positions and then visualize them with XCrysDen.
Then see /examples/example07 and /examples/example15 directory how to set up parameters for such kind calculations.
But be sure, electron-phonon calculations are very time-demanding, especially for (nano)structures.
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 Wed, 11/12/08, Sanjeev Kumar Gupta <skgupta.physics at gmail.com> wrote:
> From: Sanjeev Kumar Gupta <skgupta.physics at gmail.com>
> Subject: Request
> To: "Eyvaz Isaev" <eyvaz_isaev at yahoo.com>
> Date: Wednesday, November 12, 2008, 9:34 AM
> Respected Sir,
> Myself Sanjeev Gupta, reserach student from India, working
> in the field of
> computational condensed matter physics. I am using Quantum
> espresso package
> for DFT calculation. My main interest in electron-phonon
> calculation and
> Raman tensor etc.
>
> Sir, I want to know, what will be change in SCF or NSCF
> file for
> nanostructures calculation?
>
> or somewhere is difference? I want to do calculation on
> nanostructre?, what
> i do ?
> Please help me .
>
> Kind Regards
> sanjeev gupta
>
>
> --
>
>
>
>
>
>
>
> S. K. Gupta
> PhD Candidate,
> Dept. of Physics,
> Bhavnagar University.
> Bhavnagar, 364 002., Gujarat.
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