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

[Wynand Dednam]

Dear Bálint,

Thank you very much for sharing this with me.

Best regards,
Wynand

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On Fri, May 25, 2018 at 8:15 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> 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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