<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear GAO,<br> Thanks for this input. Please, if you have an electronic copy of any of the papers, kindly forward it to me. I will be looking ahead for this.<br><br>Thanks<br><br>Adetunji Bamidele Ibrahim<br>
Department of physics,University of Agriculture,<br>
Abeokuta, Ogun State,Nigeria.<br><br>--- On <b>Thu, 6/30/11, GAO Zhe <i><flux_ray12@163.com></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: GAO Zhe <flux_ray12@163.com><br>Subject: Re: [Pw_forum] how to calculate elastic constants<br>To: "PWSCF Forum" <pw_forum@pwscf.org><br>Date: Thursday, June 30, 2011, 12:53 AM<br><br><div id="yiv1739975088">For the 1st question( elastic constants' calculations), you can read these papers (or chanpters of a book):<br>1-> M.J. Mehl, B.M. Klein, D.A. Papaconstantopoulos, in: J.H. west-Book, R.L. Fleisher(Eds.), Principles Intermetallic Compounds, vol. 1, Wiley, New York, 1995 (Chapter 9)<br>2-> M.J. Mehl, J.E., Osburn, D.A. Papaconstantopoulos, B.M. Klein, Phys. Rev. B 41(1990) 10311<br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
</div><br>At 2011-06-30 10:40:56，"bamidele ibrahim" <bamideleibrahim@yahoo.com> wrote:<br> <blockquote id="yiv1739975088isReplyContent" style="padding-left: 1ex; margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204);"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top"><br>Dear all,<br>I have two questions which i needed an assistance on how to go about it. I will be delighted if anybody in the forum can come to my aid.<br>The first question goes as:<br> How can i calculate the elastic constants(C11,C12 and C44) at (0 K) and (0 GPa) of a semiconductor compound using pwscf ?.<br> The second question:<br> In studying the phase transition, we need to analysed the enthalpy variation with pressure. Where the enthalpy(H) = E + PV. So, how can this be implemented using pwscf?<br>These are my questions.<br> <br><br>Adetunji Bamidele
Ibrahim<br>
Department of physics,University of Agriculture,<br>
Abeokuta, Ogun State,Nigeria.</td></tr></tbody></table></blockquote><br><br><span title="neteasefooter"><span id="yiv1739975088netease_mail_footer"></span></span></div><br>-----Inline Attachment Follows-----<br><br><div class="plainMail">_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></div></blockquote></td></tr></table>