[DFTB-Plus-User] Iron surface distorting during minimization SCC-calculation

Dharmendra Kumar dkumar.rav at gmail.com
Fri Nov 17 14:10:31 CET 2017

Dear Dr. Bálint,
Thank you for your immediate response.
I will incorporate the suggested change and let you know if error persists.


Dharmendr Kumar

On Fri, Nov 17, 2017 at 6:29 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Dharmendra,
> > <https://www.dftb.org/parameters/download/trans3d/> parameters but the
> As the description of the parameter sets states, that set was created to
> describe organic molecules with single 3d transition metals in it, so I
> would not suggest to use it in general for slabs.
> On the other hand, the Fe-Fe interaction in the trans3d set happens to
> be exactly the same as the one in the pbc-set (which was meant to be
> used with periodic systems), so there is no reason, why it should not
> work. However, make sure you set OrbitalResolvedScc = Yes in the
> DFTB-block.
>   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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