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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi all,

For as much as I know, Band structures are known to have almost
correct shapes but with large discrepancies in term of band gap.
Ariesto find that the shape is also not correct does anyone knows
about that ?

It happens that some people shift only there computed band structure
to reach experimental band gap without much other changes. So I guess
that you should usually find almost correct shape for your valence
band.

regards

PMA



On 3/1/07, 아리에스토 <ariesto@postech.ac.kr> wrote:
> Dear DR.Pierre-Matthieu Anglade,
>
>
>
> Sorry for sending question personaly, because my  email to forum was rejected 
> again as before,although I login  properly
>
>
>
>
>
> I have aquestion,
>
> It is already  mentioned in tutorial 3.5 that DFT calculation produces 
> underestimate value of  bandgap.
>
> I also found ,after figuring out t35.out file, the fermi Energi  is not in 
> the midle of band gap. the fermi energy is located below the top of  valence 
> band in Gamma point.
>
> Now, in graphene system , I also found the  same thing.
>
> Is the problem also well known as band strucutre DFT  problem?
>
> Best regards,
> Ariesto



--
Pierre-Matthieu Anglade