[QE-users] QE_2_BoltzTrap

[Ubaid Mohd]

Hi sir,
 I tried with
" print(nsym)
    except:
        nsym=1"
after code " i += 1 " in line 115.
But still I am getting the error;
  File "./qe2boltz.py", line 117
    print(nsym)
            ^
IndentationError: unindent does not match any outer indentation level
Here is my edited script and nscf output. Please have a look.
Thanks and Regards
*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*


On Wed, Dec 26, 2018 at 5:36 PM Ubaid Mohd <onlymubaid at gmail.com> wrote:

> 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
>
>
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