[Wien] Error in Bandstructure with hf

[Peeyush kumar kamlesh]

Thank you so much sir.

On Mon, 16 Dec 2019, 11:37 pm Peeyush kumar kamlesh, <
peeyush.physik.rku at gmail.com> wrote:

> 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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