Yes. That could be done. Den tor. 8. apr. 2021 kl. 22.03 skrev El-abed Haidar < ehai2...@uni.sydney.edu.au>:
> Oh in that case then I just have to go through the band structure. Then I > go through the EIG file to find the exact values. > > Is that correct? > > > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group| School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > > > *From: *Nick Papior <nickpap...@gmail.com> > *Sent: *Thursday, 8 April 2021 6:06 AM > *To: *siesta-l <siesta-l@uam.es> > *Subject: *Re: [SIESTA-L] extracting band gap from EIG file > > > > This depends on which bandgap you want? > > > > 1) An indirect bandgap > > Here you should take the lowest unoccupied state for *all* kpoints, and > the highest occupied state for *all* kpoints. Then the difference between > the two is the indirect bandgab. > > 2) A direct bandgap > > Here you should take the lowest unoccupied state for ONE kpoint, and the > highest occupied state for the same kpoint. The difference between the two > is the direct bandgap for that k-point. You then repeat this for *all* > kpoints and take the lowest one of them all. That is the direct bandgap. > > > > Note however, that it is important you have a sufficiently dense kgrid to > get reasonable results. This is of course material dependent. > > > > > > > > Den ons. 31. mar. 2021 kl. 22.04 skrev El-abed Haidar < > ehai2...@uni.sydney.edu.au>: > > Good afternoon, > > 1. I was wondering if I want to extract the bandgap other than from > the PDOS, is it possible to do so from the EIG file? > 2. I heard it before but I am not sure by looking at the different k > points in the EIG file, which k pt to choose? Is it based on the band > structure and closest to the Fermi energy? > > Thank you and looking forward to everyones’ thoughts > > Thank you, > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group| School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > > > > -- > 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/i_nGCD1vlpT5jyDP0fWtCDg?domain=max-centre.eu/> > ) > > > > > -- > > Kind regards Nick > > > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
