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> 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 <ica...@gmail.com> > *Sent: *Tuesday, 25 January 2022 8:06 AM > *To: *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> 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/)
