[QE-users] QE_2_BoltzTrap

[Ubaid Mohd]

Thanks, I'll take a look.

On Mon 7 Jan, 2019, 8:58 PM Thomas Brumme, <thomas.brumme at uni-leipzig.de>
wrote:

> Dear Mohammad,
>
> first of all:
>
> Please take into account that I did the modifications to BoltzTraP more
> than 4 years ago and didn't use the program since that time.
> You really need to check the details by yourself. Do a test calculation
> for some simple material - one where you have maybe one band
> filled, with quadratic dispersion, where one can calculate everything also
> by hand. Furthermore, the program will still give you the
> conductivity and such in SI units for the 3D cell - you need to
> multiply/divide at some point with the length of the cell in the z
> direction.
> It took me some time to get things right and I can't find the notes at the
> moment as I meanwhile needed to move 2 times.
>
> The modifications:
>
> In the src directory of the BoltzTraP 1.2.5, I modified 2 files,
> fermiintegrals.F90 and gmlib2.F90.
> The changes are given in the attached fermiintegrals.diff and gmlib2.diff.
> Yet, these also include some commented tests I did at this time.
>
> AGAIN: Please check carefully, I cannot guarantee anything and be sure
> that you get the units right (3D compared to 2D).
> Read the original BoltzTraP paper!
>
> Regards
>
> Thomas
>
> On 01/03/19 14:41, Ubaid Mohd wrote:
>
> 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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>
> --
> 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
>
>
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