[Pw_forum] PWSCF calculation for Nanostructures

[Prasenjit Ghosh]

Sanjeev,

Its the same thing which I explained to you earlier.......Why gon't you go
through this paper......Reviews of Modern Physics, vol 64, page 1045 (1992)
by M. C. Payne et al.......In Section IIC (Periodic supercells), of the
paper they have explained everything.

Prasenjit

2008/11/13 sanjeev gupta <sanjeev0302 at rediffmail.com>

>
> 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.
> kind regards
> sanjeev gupta
>
> 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.
> >
> >regards
> >
> >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]<
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> >
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> > >
> > >
> >
> >
> >--
> >Hai-Ping Lan
> >Department of Electronics ,
> >Peking University , Bejing, 100871
> >lanhaiping at gmail.com, hplan at pku.edu.cn
> >_______________________________________________
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>  S. K. Gupta
> PhD Candidate,
> Dept. of Physics,
> Bhavnagar University.
> Bhavnagar, 364 002., Gujarat.
>
>
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>
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