[Pw_forum] reconstruction

Prasenjit Ghosh prasenjit.jnc at gmail.com
Tue Apr 21 19:38:42 CEST 2009


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
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
STRADA COSTERIA 11,
TRIESTE, 34104,
ITALY
PHONE: +39 040 2240 369 (O)
             +39 3807528672 (M)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090421/8bb0ec8a/attachment.html>


More information about the users mailing list