[DFTB-Plus-User] Problem in Solving (111) Au electrodes using DFTB+

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Thu Oct 10 20:20:15 CEST 2013

> However, complying all the model generation rules for this software, when
> I solved the electrodes by DFTB+ I faced the error below:
> "Contact 1 does not consist of two rigidly shifted layers.”

You're apparently not complying to the guide. As stated there, the two
principal layers must be rigidly shifted images of each other. So the
difference vector betwen the first atom in the 1st PL and the 1st atom
in the 2nd PL must be the same, as between the second atom in the 1st PL
and the second atom in the 2nd PL, etc.

  Best regards,


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

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