[QE-users] QE_2_BoltzTrap

[Dr. Thomas Brumme]

Dear Mohammad,

first of all: if you have problems/questions regarding BoltzTraP it might be a
good idea to ask the authors or in their google users group. See also the
web page of the new BoltzTraP2 program:

https://www.imc.tuwien.ac.at/index.php?id=21094

For the specific question using BoltzTraP for 2D materials:
I used it and remember that one had to change some lines for the call of the
calculation of, e.g., the conductivity tensor otherwise the results  
were wrong.
I can't check thoroughly at the moment as I'm still on vacation and  
can't switch
on the hard drive remotely which contains the data.

You'll have to search the respective calls for the calculation of the  
different
tensors by yourself or wait till next week.

Regards

Thomas


Zitat von Ubaid Mohd <onlymubaid at gmail.com>:

> 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
>>>
>>>

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de