[DFTB-Plus-User] On parallel version of DFTB+

Bálint Aradi aradi at uni-bremen.de
Fri Sep 23 08:16:37 CEST 2016

Dear ZhaoHui,

> I have a question about the size limit of additional package 
> implemented in DFTB+ on nonlinear Green Function based transport. I
> have not used it before. If I can try a structure up to 5000 atoms, I
> will use it. My current results show that those mesoscale structures
> could be hoping conductor, so I want to know how well it conducts
> electrons. thanks. comments are also welcome.

There is no internal limit on nr. of atoms or size, so whether you can
try it, depends on the computers available. Also, it depends, whether
the structure is rather thick or rather long (with respect to transport
direction), latter being more fortunate for your resources.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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