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

[Gabriele Penazzi]

On 01/23/2014 12:36 PM, n.salami at srbiau.ac.ir wrote:
> 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?

please try first a smaller system (see previous answer) and get
acquainted with the input file and the definition of principal layers in
the manual, necessary to take advantage of the iterative greens algorithm.

Best,
Gabriele



>
> Could you advice me, Please?
>
> Thanks in advance.
> Bests Regards.
>
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-- 
Dr. Gabriele Penazzi
BCCMS - University of Bremen

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