[Pw_forum] el-ph calculations
Iyad AL-QASIR
iyad.ne at gmail.com
Wed May 16 17:10:05 CEST 2012
Dear QE users,
I am trying to study the el-ph interaction in NbC, in particular I want to
calculate the phonon line widths along high symmetry directions in the BZ.
My input files work properly ( following example07). I am asking how can I
accelerate the calculations. I am using 32 processors.
What make things slow is I can not use npool >1. since this is not
implemented yet for el-ph calculations. (Note that: in scf calculations
when I set -np 32 and -npool 32 I speed up the calculations by ~25 times,
but this is not the case when I set npool 1).
My question: is there away to make these calculation with less time, such
as can I in elph calculations using ph,x run each q- point separately and
then collect them.In order to do so what do I need to specify in my input
files (*.elph.in, and q2r.in)?
Kindest Regards,
IYAD
X-ray and Neutron Scattering Group
Materials Science and Technology division
ORNL
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