[DFTB-Plus-User] band structure and DOS

[toufik esssakhri]

Dear all,

I am getting confusing results while calculating the band structure. I am getting band structure that don’t match with the density of states (please see attached).

Do anyone have an idea?

Could someone explain why I am getting different Fermi level from SCC and band structure calculations?

I note that I followed the manual to plot the band structure:

1- SCC calculation

2- I copied charge.bin and the generated geometry file for band structure calculation

3- I disabled the  Driver used to get the final geometry

4- ReadInitialCharges = Yes

    MaxSCCIterations = 1



Thank you,

Toufik
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