[Wien] Error in Bandstructure with hf

[Peeyush kumar kamlesh]

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> 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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