Thank you for the suggestion, but I had hundreds of calculations that I needed
to get the gap for, so I wanted a way to do it without plotting and looking at
each individual band structure (I imagine there might be a way to do this with
sisl but I am not very familiar with the code). I used c2x to solve my problem:
https://www.c2x.org.uk/ . It is a code for manipulating the input and output of
different DFT codes. It can calculate the gap from the *.bands file:
c2x --gap --null *.bands
gives the smallest direct and indrect gap, VBM and CBM. It can also detect if
the system is metallic. If you want to just print the gap:
c2x --gap --null *.bands 2>&1 | tail -1 | awk '{printf "%12.10f\n", $(NF-1)}'
which is useful for extracting the gaps from a large number of calculations.
Regards,
Danny
________________________________
From: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> on behalf of I. Camps
<ica...@gmail.com>
Sent: 25 January 2022 22:24
To: siesta-l@uam.es <siesta-l@uam.es>
Subject: Re: [SIESTA-L] Tools for extracting band gap?
Maybe this can help (SISL documentation):
https://zerothi.github.io/sisl/visualization/viz_module/showcase/BandsPlot.html?highlight=band
[]'s,
Camps
On Tue, Jan 25, 2022 at 6:04 PM El-abed Haidar
<ehai2...@uni.sydney.edu.au<mailto:ehai2...@uni.sydney.edu.au>> wrote:
Good afternoon all,
I was wondering how do you usually extract the band gap when using sisl? I
could not find it ☹
Cheers,
EL-Abed
El-Abed Haidar | Doctor of Philosophy (Science)
Condensed Matter Theory (CMT) Group| School of Physics
THE UNIVERSITY OF SYDNEY | NSW | 2006
From: I. Camps<mailto:ica...@gmail.com>
Sent: Tuesday, 25 January 2022 8:06 AM
To: siesta-l@uam.es<mailto:siesta-l@uam.es>
Subject: Re: [SIESTA-L] Tools for extracting band gap?
Hello Danny,
You can double-check (triple check?) using tools like:
- SISL:
https://github.com/zerothi/sisl<https://protect-au.mimecast.com/s/HJ7NCP7LAXfKgn3wWUzpJVO?domain=github.com>
and
- GUI4dft:
https://github.com/sozykinsa/GUI4dft<https://protect-au.mimecast.com/s/OB4ECQnMBZfkVLoQOfPKYtw?domain=github.com>
I used the three for a little bit. Both SISL and GUI4dft can manage spin
polarized system but SIESTA-Shell-Tools don't (at least I didn't find how).
[]'s,
Camps
On Fri, Jan 14, 2022 at 6:02 PM Daniel Bennett
<db...@cam.ac.uk<mailto:db...@cam.ac.uk>> wrote:
Dear siesta users,
Does anybody know of any existing tools for extracting the band gap from the
*.bands file? I tried using the calc_gap utility from
https://github.com/caiovincius/SIESTA-Shell-Tools<https://protect-au.mimecast.com/s/RpGXCROND2uvYX56EiPY_bA?domain=github.com>
, but it is giving me a nonzero gap in systems which I can clearly see are
metallic by plotting the band structure.
Thanks,
Danny Bennett
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence
(http://www.max-centre.eu/<https://protect-au.mimecast.com/s/LhzzCVARKgCxB8gJ3TJBLkl?domain=max-centre.eu/>)
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
