Hi Yao-Hong, 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? Thanks, --Suchit
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