[Pw_forum] phonon calculations in a spercell of 100 atoms
elie.moujaes at hotmail.co.uk
Mon Feb 13 16:36:55 CET 2012
I have two questions:
(1) I am running phonon calculations on a system of 100 atoms and only at the Gamma point! It is really taking a lot of time. It is running in the parallel computing mode with a total of 16 processors on 2 nodes and still is going slow. Is there a way to speed up things? and is there a way to do the whole phonon dispersion in lesser time?
(2) If only the phonon frequencies at the Gamma point were calculated , I was wondering what kind of information about the system can one get?
Elie MoukeasUniversity of NottinghamNG7 2RDUK
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