Dear Eyvaz,<div><br></div><div>I think you omitted one more thing to mention. Brute-force method also allows one to know what he is doing.</div><div><br></div><div><br><br><div class="gmail_quote">On Wed, Sep 22, 2010 at 8:14 PM, Eyvaz Isaev <span dir="ltr"><<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi,<br><br>Yes, you are right about Abinit for elastic constants calculations. The main question is which method (Abinit or via total energy) is easier <br>
and less time-consuming. <br><div class="im"><br>Bests, <br><div>Eyvaz.</div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br><a href="mailto:isaev@ifm.liu.se" target="_blank">isaev@ifm.liu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com" target="_blank">eyvaz_isaev@yahoo.com</a><div>
<br></div></div><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><br><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><font face="Tahoma" size="2"><hr size="1"><div class="im">
<b><span style="font-weight:bold">From:</span></b> mohsen
modaresi <<a href="mailto:modaresi.mohsen@gmail.com" target="_blank">modaresi.mohsen@gmail.com</a>><br></div><b><span style="font-weight:bold">To:</span></b> PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
<b><span style="font-weight:bold">Sent:</span></b> Wed, September 22, 2010 5:45:14 PM<br><b><span style="font-weight:bold">Subject:</span></b> Re: [Pw_forum] Young's Modulus<br></font><div><div></div><div class="h5">
<br>
Dear Stefano, Eyvaz and Mike,<br>Thanks for your reply. I follow this procedure and get Young's Modulus for CNT (3,3):<br>1) relax the structure.<br>2) compressed the structure in Z direction (parallel to the axis of nanotube) and calculate "Force" between atoms and then calculate the Young's Modulus by using it's definition ( E=(F/A)/((L-L0)/L0) ). The result has "good" agreement with reported one. <br>
But one of my friend work with Abinit. Abinit can calculate elastic constant in a systematic way.<br>Dr. Eyvaz Isaev thanks for the link.<br><br> <br> <br><br><div class="gmail_quote">On Tue, Sep 21, 2010 at 5:09 PM, Mike Mehl <span dir="ltr"><<a rel="nofollow" href="mailto:Michael.Mehl@nrl.navy.mil" target="_blank">Michael.Mehl@nrl.navy.mil</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left:1px solid rgb(204, 204, 204);margin:0pt 0pt 0pt 0.8ex;padding-left:1ex">We've changed the link slightly. It's now:<br>
<br><span>
<a>http://cst-</a><a>www.nrl.navy.mil/users/mehl/papers/cij453.pdf></a></span><br>
<br>
On 09/21/2010 08:44 AM, Eyvaz Isaev wrote:<br>
><br>
> ------------------------------------------------------------------------<br>
> *From:* mohsen modaresi <<a rel="nofollow" href="mailto:modaresi.mohsen@gmail.com" target="_blank">modaresi.mohsen@gmail.com</a>><br>
<div><br>
> See papers: Mehl et al., PhysRev.B 41, 10311, 1990 and Mehl et al, in<br>
> Intermetallic Compounds: Principles and Practice, vol.1, Principles,<br>
> J.H. Wesbrook and R.L. Fleischer, eds, John Wiley and Sons (London,<br>
> 1995), ch.9 (pp. 195-210).<br>
<br>
</div><font color="#888888">--<br>
Michael J. Mehl<br>
Head, Center for Computational Materials Science<br>
Naval Research Laboratory Code 6390<br>
Washington DC<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><div>Mohsen Modarresi, </div>
<div>PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.<br>Phone +98-9133452131</div><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br><br>Mehmet Topsakal (Ph.D. Student)<br>UNAM-Institute of Materials Science and Nanotechnology. <br>Bilkent University. 06800 Bilkent, Ankara/Türkiye<br>Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365<br>
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