[Wien] Query about HSE06

[shamik chakrabarti]

Dear Prof. Tran,

                I am describing the steps to run HSE06 below. Please
correct me if I am wrong.
(1) Run a spin-polarized SCF with GGA.
(2) Save_lapw
(3) init_hf_lapw
(4) edit case.inhf to put the no. of bands at nband. The value of
nband should be the number of occupied bands+1. *But how to know the number
of occupied bands?*
(5) runsp_lapw -hf

Are these the correct sequence?

with regards,

On Wed, 29 Sept 2021 at 18:49, Tran, Fabien <fabien.tran at tuwien.ac.at>
wrote:

> Hybrid functionals can be used to calculate the shape of the unit cell
> (lattice
> constants and angles), but not the position of atoms (the forces are not
> implemented for hybrids).
>
> How to prepare and run a calculation with hybrids is explained in sections
> 4.5.9 and 7.7 of the user's guide.
>
> ________________________________________
> From: Tran, Fabien
> Sent: Wednesday, September 29, 2021 3:10 PM
> To: Tran, Fabien
> Subject: [Wien] Query about HSE06
>
> Dear Wien2k users,
>
>                           I want to use HSE06 for an oxide material. From
> the mailing list, I have come to know that HSE06 can not be used for
> structural optimization & the optimized structure has to be obtained from
> GGA. Please correct me if I am wrong.
>
> My query is how to set up the case.inhf file for running HSE06?  On page
> 136 of the user guide it is written that Lambda=0.165 bohr-1, the results
> are very close to that for HSE06. But what is the proper format of the
> input file to use HSE06?
>
> Any response is eagerly awaited.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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