[Pw_forum] ph.x, q2r.x and low symmetries

[W2AGZ]

To The Community:

 

A question/issue(maybe) re interaction between electron-phonon calculation
output from ph.x and subsequent following calculation of force constants
using q2r.x for low symmetry lattices.  I'm attempting an e-p exercise on a
low symmetry, two light element, crystal (ibrav=12, monoclinic) targeting
eventually appropriate Eliashberg-McMillan  parameters for this system.  I'm
still testing, but I'm getting (8 parallel processors) errors after the ph.x
step from q2r.x to wit:

"nc already filled: wrong q grid or wrong nr"
and, yes, nq = 2 and there is no xq.
A 100 years ago, (well, 2005, actually), there was a similar post,
http://www.democritos.it/pipermail/pw_forum/2005-December.txt
for ibrav=0, which was "fixed" in the next CVS release.  Was it for all
nasty symmetries?
 
-Paul Grant
www.w2agz.com
JPL-CalTech

 

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