Dear Bipul, You can try Small Displacement Method ( see http://www.homepages.ucl.ac.uk/~ucfbdxa/ ) which has different idea than DFPT. It requires you to make 2 displacement in a supercell and calculate the forces with single scf. You can run scf's at the same time. For example, you need to calculate the forces in 5x5x1 graphene supercell having 50 carbon atoms for 2 displacemet.
BUT you cannot observe LO-TO splitting in polar materials (such as honeycomb monolayer ZnO) by using SDM. Regards. On Sat, Aug 14, 2010 at 9:44 PM, Bipul Rakshit <bipulrr at gmail.com> wrote: > Hi PWSCF user, > I am mainly doing Phonon calculation, which generally is time consuming ( > even in parallel). I just want to know if there is any possible way to speed > up the calculations. i.e. by installing certain libraries or so. Or using > some appropirate methods > > The machine had many nodes, and each nodes have 8/16 processors. Some of > the other details of the machines are as follows: > > Intel(R) Xeon(R) CPU E5345 @ 2.33GHz, 64 bit > 4GB RAM > > compiler: mpif90 and icc > > Thanks > -- > Bipul Rakshit > Research Fellow > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > > _______________________________________________ > 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/20100815/cef9ecf7/attachment.htm
