[QE-users] QE_2_BoltzTrap

[DongKyu Lee]

Dear Ubaid Mohd,

The python script can not find symmetry-information when "nosym = .true.".
It will be fixed by adding code to handle error exception.
I solved the problem as adding
"
    try:
        print(nsym)
    except:
        nsym=1
"
after code " i += 1 " in line 115.

Sincerely,

/************************************************************************

Dongkyu Lee  / Master Candidate
Computational Many-Body Physics Group
Department of Physics and Photon Science
Gwangju Institute of Science and Technology [GIST]
Gwangju 61005, South Korea

Office.  +82-62-715-2855
Mobile. +82-10-5000-0016
Email. physdklee at gist.ac.kr

**************************************************************************/

------------------------------

Message: 4
Date: Wed, 26 Dec 2018 13:42:08 +0530
From: Ubaid Mohd <onlymubaid at gmail.com>
To: users at lists.quantum-espresso.org
Subject: [QE-users] QE_2_BoltzTrap
Message-ID:
        <CACgVGwgBqb7ZFV+iHuhEhJuPVzNMz0vc-epoVPZGY+XQSEAKwA at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

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>
sys.exit(main())
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*
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