[Pw_forum] reconstruction

[ali kazempoor]

Dear Prasenjit
Thank you for your reply, but I mean what I do to see the surface reconstruction at lateral nanowire surface. For simulation of a nanowire in z direction we add vaccum around nanowire in x and y and for z we use periodic boundary condition . So if we only suppose one unit repetation in z , we can not observe the surface reconstruction . Therefor for observing reconstruction , I think we have to make for example twice unit repetation in z or more.
thanks

--- On Tue, 4/21/09, Prasenjit Ghosh <prasenjit.jnc at gmail.com> wrote:


From: Prasenjit Ghosh <prasenjit.jnc at gmail.com>
Subject: Re: [Pw_forum] reconstruction
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Tuesday, April 21, 2009, 10:38 AM


Dear Ali,

Usually when you speak of simulating a nanowire, because of the periodic boundary conditions, you simulate an infinite one. If the nanowire is aligned along Z axis, which seems to be your case,  then you have periodicity along the Z-direction. Therefore you need to  have enough vacuum along the x & y direction so that the periodic images should not interact. 

Prasenjit.


2009/4/20 ali kazempoor <kazempoor2000 at yahoo.com>


Dear all
I want to study the fingerprint of reconstruction in nanowire facets. How can  I find that wheater I have surface reconstruction or not? Should I make a bigger supercell in Z direction( Z is the lenght of nanowire)?
thanks
Ali Kazempour.Isfahan University of Technology,Iran



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