Sanjeev,<br><br>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.<br>
<br>Prasenjit<br><br><div class="gmail_quote">2008/11/13 sanjeev gupta <span dir="ltr"><<a href="mailto:sanjeev0302@rediffmail.com">sanjeev0302@rediffmail.com</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<p>
<br>
Thank you sir. <br>
<br>
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?<br>
<br>
Please suggest me more.<br>
kind regards<br>
sanjeev gupta <br>
<br>
On Wed, 12 Nov 2008 lan haiping wrote :</p><div class="Ih2E3d"><br>
>As far As i know,<br>
>for nanostructures, time is demanding for e-ph calculations.<br>
><br>
>with respect to the difference between nano and bulk systems,<br>
>it seems you should introduce certain vacuum layers to define so-called<br>
>nano systems due to periodic scheme used in QE.<br>
><br>
>regards<br>
><br>
>On Thu, Nov 13, 2008 at 12:31 AM, sanjeev gupta<br>
><<a href="mailto:sanjeev0302@rediffmail.com" target="_blank">sanjeev0302@rediffmail.com</a>>wrote:<br>
><br>
> ><br>
> > Dear PWSCF users,<br>
> ><br>
> > I am using Quantum espresso package for DFT calculation for noble nitride<br>
> > systems. My main interest in electron-phonon calculation and Raman tensor<br>
> > etc. Sir, I want to know, what will be change in SCF or NSCF file for<br>
> > nanostructures calculation? or where is difference in bulfk or nano? I want<br>
> > to do calculation on nanostructre?, what i do ?<br>
> > Please help me .<br>
> ><br>
> > Kind Regards<br>
> > sanjeev gupta<br>
> > S. K. Gupta<br>
> > PhD Candidate,<br>
> > Dept. of Physics,<br>
> > Bhavnagar University.<br>
> > Bhavnagar, 364 002., Gujarat.<br>
> ><br>
> ><br></div>
> > [image: Rediff Shopping]<<a href="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" target="_blank">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</a>><div class="Ih2E3d">
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> > _______________________________________________<br>
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><br>
><br>
>--<br>
>Hai-Ping Lan<br>
>Department of Electronics ,<br>
>Peking University , Bejing, 100871<br>
><a href="mailto:lanhaiping@gmail.com" target="_blank">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn" target="_blank">hplan@pku.edu.cn</a><br>
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</div><div><div></div><div class="Wj3C7c">
S. K. Gupta
<br>
PhD Candidate,
<br>
Dept. of Physics,
<br>
Bhavnagar University.
<br>
Bhavnagar, 364 002., Gujarat.
<br>
<br><br>
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