prasenjit.jnc at gmail.com
Tue Apr 21 19:38:42 CEST 2009
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.
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)?
> Ali Kazempour.Isfahan University of Technology,Iran
> Pw_forum mailing list
> Pw_forum at pwscf.org
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