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 <[email protected]>:
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 <[email protected]> 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 <[email protected]> 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 <[email protected]>
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. [email protected]
**************************************************************************/
------------------------------
Message: 4
Date: Wed, 26 Dec 2018 13:42:08 +0530
From: Ubaid Mohd <[email protected]>
To: [email protected]
Subject: [QE-users] QE_2_BoltzTrap
Message-ID:
<
cacgvgwgbqb7zfv+ihuhehjupvznmz0vc-epovpzgy+xqsea...@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
[email protected]
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: [email protected]
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
