[Pw_forum] how to calculate elastic constants

[bamidele ibrahim]

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_ray12 at 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.


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