[Pw_forum] Calculating multiple el-ph matrices simultaneously

Hahnbidt Rhee hrhee at ucdavis.edu
Wed Jun 9 02:56:43 CEST 2010

Hello, all. I am doing electron-phonon calculations, and my question
pertains specifically to getting the el-ph matrices for each q-point. I have
noticed that, although calculating a matrix of one q-point is independent of
that of another q-point, the code calculates one q-point at a time--ie, one
after the other--which makes for an inefficient and very time-consuming run.
This is based on the elph.in input file (for ph.x), given in Example07 of
the examples given by PWSCF, in which there is a line to specify the q-pt

  nq1=4, nq2=4, nq3=4

but not individual q-pts. So one run takes care of all the q-points. Is
there an option (that I don't know of) to create separate jobs for each
q-point so that I can calculate el-ph matrices of multiple inequivalent
q-pts SIMULTANEOUSLY? I am using the parallel version of the latest code
(v4.2), so it seems reasonable for there to be this option. Thank you!

HB Rhee
UC Davis
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100608/5094de50/attachment.html>

More information about the users mailing list