[DFTB-Plus-User] Band Structure and band_gap calculations

[Achyut Subedi]

Hi DFTB+ community,

I have been using DFTB+ code for my research purpose and I am trying to
calculate the band structure and band gap of 2D Covalent Organic
Frameworks.

As basically my system contains elements like C-O-N-H-Si-F, I have been
using the *pbc Parameter sets, *but the band gap I am getting on my system
as calculated by DFTB+ and DFT has a large variation.

Does this parameter set affect the band gap or band_structure calculation?
If yes, have any of you tried any parameter sets for Covalent Organic
Frameworks that worked well with the *Density of States, Band_gaps and Band
Structure? *
Please let me know.

Since I am new to this theory and calculation, I am not able to get the
theory but I have followed the recipe and some literature to reproduce it
to gain confidence.

-- 
Best Regards
Er. Achyut Subedi
Registered Mechanical Engineer
(IOE, TU, Nepal)
+977-9847703110
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