[Pw_forum] Speeding up the calculations
metokal at gmail.com
Sun Aug 15 09:52:13 CEST 2010
You can try Small Displacement Method ( see
http://www.homepages.ucl.ac.uk/~ucfbdxa/ ) which has different idea than
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.
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
> Bipul Rakshit
> Research Fellow
> S N Bose Centre for Basic Sciences,
> Salt Lake,
> Kolkata 700 098
> Pw_forum mailing list
> Pw_forum at pwscf.org
Mehmet Topsakal (Ph.D. Student)
UNAM-Institute of Materials Science and Nanotechnology.
Bilkent University. 06800 Bilkent, Ankara/Türkiye
Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365
UNAM-web : www.nano.org.tr
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