[Pw_forum] Mysterious Matdyn Messages - More

[W2AGZ]

Thanks, Alex and Paolo,

 

I've tried replying to both of you (Alex, I've replied to separately through
his direct e-mail address) on the Forum through the "reply" feature of
Outlook, but for some reason it's not working.  I suspect it may be that I
have some old PW_Forum registrations littering things up.

 

Paolo, I found the portion of subroutine dyndiag you referred to, and it
should have been obvious to me that a non-hermitian issue is present.  This
may be due to the fact that the system, polysulfur nitride, I'm studying is
"quite" monoclinic, and the nq Monkhorst-Pack grid (2x2x2) I've used does
not sufficiently reflect this low symmetry.  Is there a "rule of thumb" for
setting the MP phonon grid for non-cubic systems?  For calculating band
structures and Fermi surfaces, even for low-symmetry metals, "cubic" grids
seem to work OK in pw.x, whatever the unit cell symmetry may be, and yield
expected results.  

 

-Paul Grant, W2AGZ Technologies, JPL/CalTech

 

 

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