<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt">Dear Tram,<br> To do elastic constant calculation, there two ways to it. In the first approach, you can do stress-strain calculation using the concept in the work of Richard Martin in this article OH Nielsen, RM <b>Martin</b> - Physical Review B, 1985 or energy-strain calculation using the approach in this article http://iopscience.iop.org/0953-8984/15/30/312;jsessionid=2D0C2CFEF512D7EA6CF9879C4A26EC42.c1. I hope this information will help you in your calculation.<br><div><span><br></span></div><div> </div><div>---------------------------------------------------------------------------------------------------<br>Adetunji Bamidele Ibrahim(PhD Student)<br>Department of physics,University of Agriculture,<br>Abeokuta, Ogun
State,Nigeria.<br>---------------------------------------------------------------------------------------------------<br></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Tram Bui <trambui@u.boisestate.edu><br> <b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Friday, January 18, 2013 11:09 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus<br> </font> </div> <br>
<div id="yiv230971715">Dear QE Users and Ali,<div> Unfortunately, I found most of the link were broken and I couldn't find much information. Would you give me sue other source that can be use for calculation of elastic constants, shear and found modulus using QE code? and is it possible to obtain elastic constants at different Temp. in QE?</div>
<div><br></div><div>Regards,</div><div>Tram</div><div><br><div class="yiv230971715gmail_quote">On Fri, Jan 18, 2013 at 2:35 PM, Tram Bui <span dir="ltr"><<a rel="nofollow" ymailto="mailto:trambui@u.boisestate.edu" target="_blank" href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a>></span> wrote:<br>
<blockquote class="yiv230971715gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear Everyone,<div> I have a follow up question from my last post that would it be possible to do calculation using QE codes to obtain elastic constants at different temperature?</div>
<div><br></div><div>Regards,</div>
<div>Tram <div><div class="yiv230971715h5"><br><br><div class="yiv230971715gmail_quote">On Fri, Jan 18, 2013 at 2:26 PM, Tram Bui <span dir="ltr"><<a rel="nofollow" ymailto="mailto:trambui@u.boisestate.edu" target="_blank" href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a>></span> wrote:<br>
<blockquote class="yiv230971715gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Thank you very much, Ali<div><span><font color="#888888">Tram<br></font></span><div><div><div><br><div class="yiv230971715gmail_quote">On Fri, Jan 18, 2013 at 2:20 PM, Ali KACHMAR <span dir="ltr"><<a rel="nofollow" ymailto="mailto:kachmar_ali@hotmail.fr" target="_blank" href="mailto:kachmar_ali@hotmail.fr">kachmar_ali@hotmail.fr</a>></span> wrote:<br>
<blockquote class="yiv230971715gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div><div dir="ltr">
Dear Tram,<br><br>Please find below two posts are useful to what are you willing to do<br><br>http://www.democritos.it/pipermail/pw_forum/2012-May/024015.html<br>
<br>http://www.democritos.it/pipermail/pw_forum/2011-November/022483.html<br><br><br>Ali<br><br><div><div></div><hr>Date: Fri, 18 Jan 2013 13:47:50 -0700<br>
From: <a rel="nofollow" ymailto="mailto:trambui@u.boisestate.edu" target="_blank" href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a><br>To: <a rel="nofollow" ymailto="mailto:pw_forum@pwscf.org" target="_blank" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Subject: [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus<div>
<div><br><br>Dear all QE Users,<div> Would you give me some insight information on how to set up the input files in order to calculate for the following material properties? elastic constant, shear modulus (G) and young modulus (E). If there is an tutorial on this, would you please direct me to it?</div>
<div><br></div><div><div>Best regards,</div><div> </div>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a rel="nofollow" ymailto="mailto:trambui@u.boisestate.edu" target="_blank" href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a><br>
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<br>M.S. Materials Science & Engineering<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a rel="nofollow" ymailto="mailto:trambui@u.boisestate.edu" target="_blank" href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a><br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a rel="nofollow" ymailto="mailto:trambui@u.boisestate.edu" target="_blank" href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a><br>
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