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://www.democritos.it/pipermail/pw_forum/attachments/20090421/8bb0ec8a/attachment.htm
