[Pw_forum] phonon calculation for large system

zq wu zqwu00 at gmail.com
Thu Apr 30 00:15:18 CEST 2009

Dear pwscf users,

I need to do phonon calculation for large system (several hundreds atoms per
cell). Since i can use lots of processors, I plan to submit many jobs,  each
of which will calculate 1 phonon mode. But i do not know whether it is
available to get final dynamic matrix from these separate runs and how to do
it. Can any one help me?

 Currently, phonon modes are calculated one by one in sequence in phonon
calculation. Can we do some parallelization here? Can we divide the
processors into several groups and let each group take care of one or more
modes in a way similar to K-points parallelization?  I think that the
parallel efficeincy for modes parallelization should also be close to
K-points parallelization since the phonon modes calculation is independent
of each other.  The modes parallelization should be very useful for system
with large numbers of atoms.  Does anyone have the idea how hard it is to do
the modes parallelization?



CACS  University of Southern California
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