Dear Ali,<br><br>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.<br><br>Prasenjit.<br><br><div class="gmail_quote">
2009/4/21 ali kazempoor <span dir="ltr"><<a href="mailto:kazempoor2000@yahoo.com">kazempoor2000@yahoo.com</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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<div>Dear Prasenjit</div>
<div>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.</div>
<div>thanks<br><br>--- On <b>Tue, 4/21/09, Prasenjit Ghosh <i><<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</a>></i></b> wrote:<br></div>
<blockquote style="border-left: 2px solid rgb(16, 16, 255); padding-left: 5px; margin-left: 5px;"><br>From: Prasenjit Ghosh <<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</a>><br>
Subject: Re: [Pw_forum] reconstruction<br>To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>Date: Tuesday, April 21, 2009, 10:38 AM<div><div></div><div class="h5">
<br><br>
<div>Dear Ali,<br><br>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. <br>
<br>Prasenjit.<br><br>
<div class="gmail_quote">2009/4/20 ali kazempoor <span dir="ltr"><<a href="http://us.mc331.mail.yahoo.com/mc/compose?to=kazempoor2000@yahoo.com" rel="nofollow" target="_blank">kazempoor2000@yahoo.com</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>Dear all<br>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)?<br>
thanks<br>Ali Kazempour.Isfahan University of Technology,Iran<br><br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="http://us.mc331.mail.yahoo.com/mc/compose?to=Pw_forum@pwscf.org" rel="nofollow" target="_blank">Pw_forum@pwscf.org</a><br>
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ROOM NO: 265, MAIN BUILDING,<br>CM SECTION, ICTP,<br>STRADA
COSTERIA 11,<br>TRIESTE, 34104,<br>ITALY<br>PHONE: +39 040 2240 369 (O)<br> +39 3807528672 (M)<br></div><br></div></div>-----Inline Attachment Follows-----<div class="im"><br><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>PRASENJIT GHOSH,<br>POST-DOC,<br>ROOM NO: 265, MAIN BUILDING,<br>CM SECTION, ICTP,<br>STRADA COSTERIA 11,<br>TRIESTE, 34104,<br>ITALY<br>PHONE: +39 040 2240 369 (O)<br>
+39 3807528672 (M)<br>