[Pw_forum] Correct phonon branch connection patch to espresso-4.3.1/PH/matdyn.f90

Takeshi NISHIMATSU t_nissie at yahoo.co.jp
Thu Mar 15 14:44:19 CET 2012


Dear QUANTUM ESPRESSO developers and users,

I fixed espresso-4.3.1/PH/matdyn.f90 for correct phonon
branch connection in the same manner described in
http://forum.abinit.org/viewtopic.php?f=12&t=483#p1503 .
It uses absolute values of "similarity of eigenvectors".

New matdyn.f90, matdym.patch (also applicable to the
svn HEAD file), si.before.pdf, si.after.pdf, and zzz.gp (quick
plot script in gnuplot) are attached to this email.
I checked it with the example of silicon in
http://people.sissa.it/~degironc/QE-Tutorial/tutorial_disp.htm .
But I have not checked it with ionic crystals with LO-TO
splitting.

Please check it with your systems,
-- 
love && peace && free_software
Takeshi Nishimatsu @ IMR, Tohoku University
http://loto.sourceforge.net/feram/
Fast MD program for perovskite-type ferroelectrics

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