Hi, Yes, you are right about Abinit for elastic constants calculations. The main question is which method (Abinit or via total energy) is easier
and less time-consuming. Bests, Eyvaz.------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: mohsen modaresi <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Wed, September 22, 2010 5:45:14 PM Subject: Re: [Pw_forum] Young's Modulus Dear Stefano, Eyvaz and Mike, Thanks for your reply. I follow this procedure and get Young's Modulus for CNT (3,3): 1) relax the structure. 2) compressed the structure in Z direction (parallel to the axis of nanotube) and calculate "Force" between atoms and then calculate the Young's Modulus by using it's definition ( E=(F/A)/((L-L0)/L0) ). The result has "good" agreement with reported one. But one of my friend work with Abinit. Abinit can calculate elastic constant in a systematic way. Dr. Eyvaz Isaev thanks for the link. On Tue, Sep 21, 2010 at 5:09 PM, Mike Mehl <Michael.Mehl at nrl.navy.mil> wrote: We've changed the link slightly. It's now: > >http://cst-www.nrl.navy.mil/users/mehl/papers/cij453.pdf> > >On 09/21/2010 08:44 AM, Eyvaz Isaev wrote: >> >> ------------------------------------------------------------------------ >> *From:* mohsen modaresi <modaresi.mohsen at gmail.com> > > >> See papers: Mehl et al., PhysRev.B 41, 10311, 1990 and Mehl et al, in >> Intermetallic Compounds: Principles and Practice, vol.1, Principles, >> J.H. Wesbrook and R.L. Fleischer, eds, John Wiley and Sons (London, >> 1995), ch.9 (pp. 195-210). > >-- >Michael J. Mehl >Head, Center for Computational Materials Science >Naval Research Laboratory Code 6390 >Washington DC > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100922/4e48d581/attachment.htm
