Dear Ali, It depends on the type of reconstruction the surface of the nanowire undergoes. May be if you tell a bit more about the type of reconstruction, I can tell you more.
Prasenjit. 2009/4/21 ali kazempoor <kazempoor2000 at yahoo.com> > 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<http://us.mc331.mail.yahoo.com/mc/compose?to=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://us.mc331.mail.yahoo.com/mc/compose?to=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) > > -----Inline Attachment Follows----- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org<http://us.mc331.mail.yahoo.com/mc/compose?to=Pw_forum > at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > 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://www.democritos.it/pipermail/pw_forum/attachments/20090421/59bd23ee/attachment.htm
