[Pw_forum] PWSCF calculation for Nanostructures
sanjeev0302 at rediffmail.com
Thu Nov 13 12:49:14 CET 2008
Thank you sir.
Please explain more "it seems you should introduce certain vacuum layers to define so-called nano systems due to periodic scheme used in QE" For nano", the non-periodic scheme will used. How I introduced vacuum layers?
Please suggest me more.
On Wed, 12 Nov 2008 lan haiping wrote :
>As far As i know,
>for nanostructures, time is demanding for e-ph calculations.
>with respect to the difference between nano and bulk systems,
>it seems you should introduce certain vacuum layers to define so-called
>nano systems due to periodic scheme used in QE.
>On Thu, Nov 13, 2008 at 12:31 AM, sanjeev gupta
><sanjeev0302 at rediffmail.com>wrote:
> > Dear PWSCF users,
> > I am using Quantum espresso package for DFT calculation for noble nitride
> > systems. 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 where is difference in bulfk or nano? 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.
> > [image: Rediff Shopping]<http://adworks.rediff.com/cgi-bin/AdWorks/click.cgi/www.rediff.com/signature-default.htm/1050715198@Middle5/2206641_2199021/2201651/1?PARTNER=3&OAS_QUERY=null>
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>Department of Electronics ,
>Peking University , Bejing, 100871
>lanhaiping at gmail.com, hplan at pku.edu.cn
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S. K. Gupta
Dept. of Physics,
Bhavnagar, 364 002., Gujarat.
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