The application of linear response theory to the calculation of elastic constants implemented in abinit was introduced by Giannozzi, Testa, and myself soon after our paper on linear-response theory, back in 1987 (PRL 59m p. 2662), and rediscovered a few years ago in the abinit group. We never implemented our LRT approach because we always thought that, beside elegance, LRT had few advantages with respect to the brute-force calculation of the elastic constants. We may be wrong, and if anybody volunteers to implement this old idea of ours, I would be delighted to help. In any case, I would be curious to know if the "systematic" calculation of elastic constants in abinit is any faster than what you can get "by hands" either using QE. Cheers - SB
On Sep 22, 2010, at 3:45 PM, mohsen modaresi wrote: > 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 --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100922/bbb4bbaa/attachment-0001.htm
