[DFTB-Plus-User] R: Spin polarized NEGF calculation on iron nanocontact

[Bálint Aradi]

Dear Wynand,

> Thanks for your reply. If you don't mind, could you please give me some
> tips on how to fix the bug when you have found it?

Alex works on a public branch (parallal-negf) of the current DFTB+,
which can be found in my personal fork:

https://github.com/aradi/dftbplus/tree/parallel-negf

You are very welcome to follow the changes there.

This branch should be very soon merged into the official DFTB+ directory
(we are actually in the process of merging right now), so it may be
worth to use this instead of the old dftb+mpi-negf code.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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