[QE-users] [SUSPECT ATTACHMENT REMOVED] Re: QE_2_BoltzTrap

[Ubaid Mohd]

I am not able to fix because I don't know python. Here is my script, so
could you please fix that and send the script.
 Regards
*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*


On Wed, Dec 26, 2018 at 5:28 PM DongKyu Lee <risinghermes at gmail.com> wrote:

> 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*
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181226/2a004741/attachment.html>