[DFTB-Plus-User] the recursive Greens function algorithm in dftb+NEGF

[n.salami at srbiau.ac.ir]

Dear all,

I have built an xyz file of a model, as described below, to calculate 
the
transport properties of AGNR with Na=8 with 42.458 nm length (namely 100 
unitcells), where the electrodes are AGNR with Na=8.
- Should I get all 100 unitcells of AGNR with Na=8 as an extended 
molecule?
- Has it used the recursive Greens function algorithm in dftb+NEGF?

Could you advice me, Please?

Thanks in advance.
Bests Regards.