[QE-users] QE_2_BoltzTrap

[Ubaid Mohd]

Dear users,
 Is there any need to change the any *.F90 file in the BoltzTrap code to
make the code for 2D materials, if yes, which file to be edit for using the
code in 2D materials?
Thanks and regards

*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*


On Thu, Dec 27, 2018 at 10:48 AM Ubaid Mohd <onlymubaid at gmail.com> wrote:

> 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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