[Pw_forum] PWSCF calculation for Nanostructures

lan haiping lanhaiping at gmail.com
Wed Nov 12 18:37:47 CET 2008

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.
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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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