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

Bálint Aradi aradi at uni-bremen.de
Fri Nov 17 13:59:21 CET 2017

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,


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

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