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....@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 _______________________________________________ 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) -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090421/cfbed207/attachment-0001.htm
