Hi, I think we always know what WE do, but not all of what computers do :-(.
Mohsen, did you relaxed the atoms after the compression? Why did you calculate force and not stress. Have you used a finite nanotube and computed the forces upon the atoms of the edge? Finally, how is defined A in E=(F/A)/((L-L0)/L0) for the case of a single nonotube? Best regards Eduardo Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez Let's pray for the 33 trapped miners! Four months to rescue > ---------- Mensaje reenviado ---------- > From: Stefano Baroni <baroni at sissa.it> > To: PWSCF Forum <pw_forum at pwscf.org> > Date: Wed, 22 Sep 2010 19:43:15 +0200 > Subject: Re: [Pw_forum] Young's Modulus > For that, also LRT akkows one to know what one is doing ... ;-) > SB > > On Sep 22, 2010, at 7:30 PM, Mehmet Topsakal wrote: > > 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 >> > >> -- . -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100922/23ecc42f/attachment.htm