hey Herbert
Thanks a lot for promt response. mohan On Friday, 13 June 2014 5:23 PM, Herbert Fruchtl <[email protected]> wrote: Dear Mohan, If your material is (or can be approximated as) crystalline with a unit cell of manageable size, you can use SIESTA to model it. A paper I came across lately (but haven't actually gotten around to read in detail, so I don't vouch for it) compares the performance of SIESTA and a plane-wave code (VASP) for calculating elastic properties. Have a look: First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds H. Koc, Amirullah M. Mamedovb, E. Deligozc, H. Ozisikd Solid State Sciences, Volume 14, Issue 8, August 2012, Pages 1211-1220, ISSN 1293-2558, http://dx.doi.org/10.1016/j.solidstatesciences.2012.06.003. Or, if you don't have access to the journal: http://arxiv.org/pdf/1205.3344.pdf I am sure you can find more examples. HTH, Herbert On 13/06/14 11:28, Dr. Mohan L. Verma wrote: > Dear Siesta users and developers > > I have a simple but fundamental question, Can I use siesta to study the > elastic > properties of polymers like PEO, PPY etc. > > If yes then suggest me the limitations or further directions. > > Thanking you all in advance. > > > Dr Mohan L Verma > Prof & Head > Department of Applied Physics > FET,SSGI Shri Shankaracharya Technical Campus-Junwani, Bhilai (Chhattisgrah) > INDIA > 490020 -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532
