[Pw_forum] hybrid band structure calculation

[Davide Tiana]

Dear Paolo,
thanks a lot for answering. The last question. my system is a linear  
1D polymer. what about make a scf calc using a uniform grid like
kpoint(crystal)
1 1 8

which produces this grid

         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
         k(    2) = (   0.0000000   0.0000000   0.2238490), wk =   0.5000000
         k(    3) = (   0.0000000   0.0000000   0.4476981), wk =   0.5000000
         k(    4) = (   0.0000000   0.0000000   0.6715471), wk =   0.5000000
         k(    5) = (   0.0000000   0.0000000  -0.8953961), wk =   0.2500000

 From my point of view it should be fine but my background is single  
molecule and LCAO approximation so I'm not 100% confident on the  
weight of the different k point. how can that affect th BS?

Thanks a lot,
Davide

>
> On Mon, 2013-06-17 at 16:16 +0100, Davide Tiana wrote:
>
>> thanks for answering. So, if I correctly understood
>> I can't run a hybrid band structure from Gamma to X?
>
> I don't think you can, unless you happen to have a uniform
> grid along Gamma-X
>
>> is there a particular reason for this limitation or is just cause
>> hybrid functional has just been implemented inside of QE?
>
> the latter you say, I think
>
> P.
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222