[QE-users] QE_2_BoltzTrap

Ubaid Mohd onlymubaid at gmail.com
Wed Dec 26 09:12:08 CET 2018

Dear users,
  I am using BoltzTrap for thermoelectric properties. I am following the
steps like  scf and nscf calculation, then using the script qe2boltz.py to
convert the data for BoltzTrap. Some times script converts the data without
any error and some times 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 am unable to sort out the error but I can say it may be due nscf input.
So please guide me how to sort out this error?
Thanks and regards
*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181226/29f0530d/attachment.html>

More information about the users mailing list