[DFTB-Plus-User] Aligning Fermi with HOMO and LUMO levels

[Hemanth Haridas]

Dear all,

I have calculated the electronic states for a graphene-benzene system, and
have obtained the bands.out and the corresponding total density of states
and the projected density of states for the graphene and benzene segments.
I then calculated the electronic states of an isolated benzene molecule,
and obtained the total density of states for the isolated benzene molecule.
I am now trying to see how the MO of benzene molecules align with the Fermi
of the graphene-benzene system. My workflow has been as follows:
1. Calculate SCC for graphene - benzene system and generated TDoS and PDoS
files.
2. Calculate SCC for isolated benzne system and generated TDos and PDoS
files.
3. Plot the TDoS from isolated benzene molecule and PDoS for benzene from
graphene - benzene system.
4. Shift the TDoS from isolated benzene such that the Fermi of the graphene
- benzene system is aligned with the Fermi of the isolated benzene.

However, I am not seeing an appreciable overlap between the shifted TDos
and the PDoS plots. Any pointers on why this is happening, or how can this
analysis be done would be much appreciated.

-- 
*Hemanth H 18310019*
Research Scholar
IIT Gandhinagar
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