[DFTB-Plus-User] Band_gap calculation in DFTB+

[Thomas Niehaus]

Hi,

the file band.out contains the information you are looking for. It lists 
for each k-Point the orbital energy and the occupation of that 
orbital/band. Be aware that for indirect band gaps the conduction band 
minimum and the valence band maximum might be at different k-Points.

Hope that helps.

Best Thomas

On 5/3/24 18:00, Achyut Subedi wrote:
>
> I am a new DFTB+ user and I am trying to calculate the band structure 
> and Density of states for a larger system.
>
> I have got one confusion while calculating the band gap of a band 
> structure. What I did for now is plotted the "band_tot.dat" output 
> file in MATLAB and calculated the difference between maximum valence 
> band and lowest conduction band. But, I wanted to know if we can get 
> the band gap directly from our calculation in DFTB+ as we get in DFT 
> calculation as "Highest Occupied Molecular Orbital" and "Lowest 
> Unoccupied Molecular Orbital" and find difference in between them.
>
>
> I want to know if the band gap can be directly calculated by 
> manipulating the input files or there is another method for its 
> calculation.
>
> I can see a lot of papers reporting the band gap calculated for a 
> larger ( systems) but I am not sure how it was calculated.
>
>
> -- 
> Best Regards
> Er. Achyut Subedi
> Registered Mechanical Engineer
> (IOE, TU, Nepal)
> +977-9847703110
>
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-- 
Prof. Dr. Thomas Niehaus
Institut Lumière Matière
UMR5306 CNRS
Université Claude Bernard Lyon 1
Domaine Scientifique de La Doua
10 rue Ada Byron
69622 Villeurbanne CEDEX, France
--
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