[Pw_forum] problem with QE interface to Boltztrap

Yao-Hong Huang n16031320 at mail.ncku.edu.tw
Sun May 22 08:28:56 CEST 2016

Dear users and developers,
I got some problem about quantum espresso interface to boltztrap.
After scf and nscf calculation, I try to use qe2boltz.py to convert the data,
but I got this error:
Traceback (most recent call last):
File "/pkg/chem/boltztrap125/util/qe2boltz.py", line 253, in <module>
File "/pkg/chem/boltztrap125/util/qe2boltz.py", line 130, in main
for ir in range(nsym):
UnboundLocalError: local variable 'nsym' referenced before assignment

I got a good execution with 1*2*2 supercell use 4*6*6 kpoints,
but it failed with 1*5*5 supercell only use gamma point.
Do you know why this happen? Thank you in advance.

Yao-Hong Huang

Department of Mechanical Engineering
National Chen Kung University

Tainan, Taiwan

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