[Wien] Error in Bandstructure with hf

[Tran, Fabien]

The differences between the band gaps are very small. Probably the calculations were done properly. It can happen that the nature of the band gap depends on the potential.



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From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peeyush kumar kamlesh <peeyush.physik.rku at gmail.com>
Sent: Monday, December 16, 2019 7:07 PM
To: wien-request at zeus.theochem.tuwien.ac.at; wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Error in Bandstructure with hf

Hi F. Tran sir,
Band gap in scf2hf is 1.51eV while that is 1.47eV (Indirect) and 1.54eV (direct) from spaghetti.
I did not get any error message. Still I am not satisfied with the calculations. Also I don't have any reference that changing potential functionals causes change in the nature of band gap.

Regards
Peeyush Kamlesh

On Mon, 16 Dec 2019, 9:06 pm Peeyush kumar kamlesh, <peeyush.physik.rku at gmail.com<mailto:peeyush.physik.rku at gmail.com>> wrote:
Dear Wien2k users,
When I run Scf calculations by using pbe potential i got direct bandgap, while when i run the same using hybrid functional then I got indirect band gap. Also value of band gap in scf2hf file and bandgap obtained by bandstructure are not same. The command which i used are as follows:

1) create case.klist_band as usual

2) run_bandplothf_lapw -qtl -p

3) x spaghetti -hf -p


Kindly help me to identify and resolve the error.


Thank you!

Peeyush Kamlesh
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