[Pw_forum] Band gap hybrid functionals

[DHIRENDRA VAIDYA]

vasp like method was giving some  n+q error. DOn't know if that has been
fixed in 5.2.1. But to calculate bandgap you can add enough conduction
bands and use occupations='fixed' that gives you highest occupied and
lowest unoccupied level in the out file.

On Wed, Nov 11, 2015 at 4:43 PM, plgong <plgong at theory.issp.ac.cn> wrote:

> you can obtained band structure using hse method, but
> first you must modify your K_points in your inputfile  like
> the method using vasp!
>
> 在2015-11-11 18:13:41，plgongplgong at theory.issp.ac.cn写道：
>
> Hey,
>
> I've tried searching the forum, and I haven't come across a way to
> calculate the band gap in a material using the hybrid functionals. I know
> you can't do nscf calculations, but is there any simple way to calculate
> the band gap for a material using scf simulations?
>
> Thanks,
>
> Phil
>
>
>
>
>
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-- 
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Dhirendra
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