Dear Eyvaz, I think you omitted one more thing to mention. Brute-force method also allows one to know what he is doing.
On Wed, Sep 22, 2010 at 8:14 PM, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote: > 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 <modaresi.mohsen at gmail.com> > *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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Mehmet Topsakal (Ph.D. Student) UNAM-Institute of Materials Science and Nanotechnology. Bilkent University. 06800 Bilkent, Ankara/T?rkiye Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 UNAM-web : www.nano.org.tr -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100922/948334fc/attachment.htm
