Author Topic: Geometry optimization 3AGNR repeated 9 times in the z direction  (Read 9617 times)

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Offline Luis M. Villamagua C.

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Re: Geometry optimization 3AGNR repeated 9 times in the z direction
« Reply #15 on: February 4, 2014, 16:16 »

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

Offline Anders Blom

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Re: Geometry optimization 3AGNR repeated 9 times in the z direction
« Reply #16 on: February 4, 2014, 16:19 »
Reasonable but I would use 21 or 27 for bulk and not worry about if it's too small.

Use 1x1x100 for transport.

Offline Luis M. Villamagua C.

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Re: Geometry optimization 3AGNR repeated 9 times in the z direction
« Reply #17 on: February 4, 2014, 16:23 »
I understand Sir.

Thanks again,
Luis