[Pw_forum] problem with QE interface to Boltztrap
such.engr at gmail.com
Sun May 22 16:52:15 CEST 2016
Have you looked at this tutorial? http://blog.levilentz.com/?p=181
I'm assuming the qe2boltz.py you are using does not handle symmetry very
well as described by Levi in the blog post above. It is likely that in the
if-elif sequence right after "for lin in f_pw:" in the code, nsym never
gets assigned a value, resulting in an error message when you call it in
the line "for ir in range(nsym):". Levi in the blog post provides a
modified qe2boltz.py http://levilentz.com/BoltzTraP/qe2boltz.py that
accounts for the scenario where no symmetry is found. Does this help?
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