[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 118, Issue 5

[Achyut Subedi]

Which one is more correct for the band gap? If I am reporting in bulk.
Also the Fermi level -of my system-which is stored in *detailed.out*,   files
that comes after *DOS calculation* and *band structure *calculation are
different. Why is that? Which value of Fermi level is correct? And which
value of band_gap is more correct? The one that we can calculate from
*dos_total.dat
*file or the one we get from subtracting the maximum energy below Fermi
level (or detailed.out that comes after band_structure calculation) and
minimum energy above Fermi level ?

How can we match the band_gap calculated from DOS and band_structure?

Any help in this regard would be appreciated.

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