Dear GAO, ? 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.
Thanks Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- On Thu, 6/30/11, GAO Zhe <flux_ray12 at 163.com> wrote: From: GAO Zhe <flux_ra...@163.com> Subject: Re: [Pw_forum] how to calculate elastic constants To: "PWSCF Forum" <pw_forum at pwscf.org> Date: Thursday, June 30, 2011, 12:53 AM For the 1st question( elastic constants' calculations), you can read these papers (or chanpters of a book): 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) 2-> M.J. Mehl, J.E., Osburn, D.A. Papaconstantopoulos, B.M. Klein, Phys. Rev. B 41(1990) 10311 -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-06-30 10:40:56?"bamidele?ibrahim"?<bamideleibrahim at yahoo.com> wrote: Dear all, 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. The first question goes as: ? How can i? calculate the elastic constants(C11,C12 and C44) at (0 K) and (0 GPa) of a semiconductor compound using pwscf ?. ? The second question: ? 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? These are my questions. ?? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110630/42303001/attachment.htm