[Pw_forum] Request

[Eyvaz Isaev]

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.