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="isReplyContent" 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="netease_mail_footer"></span></span>