Geometry optimization 3AGNR repeated 9 times in the z direction

[Luis M. Villamagua C.]

For the moment I want to calculate the electronic characteristics (DOS, bandstructure, etc.) of the nanoribbon as bulk. Is then 1x1x9  ok for this part?

Afterwards, I will use VNL to create a device in order to compute the transport characteristics (transmission spectrum, transmission pathway, etc). I suppose I should calculate the k-point mesh again at this point. It should be 1x1x80 approximately, right?

Regards,
Luis

[Anders Blom]

Reasonable but I would use 21 or 27 for bulk and not worry about if it's too small.

Use 1x1x100 for transport.

[Luis M. Villamagua C.]

I understand Sir.

Thanks again,
Luis