[DFTB-Plus-User] Ionic relaxation

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Thu Apr 25 12:15:30 CEST 2013

On 04/25/2013 10:00 AM, kousersummayya at jncasr.ac.in wrote:
> Dear Balint Aradi,
> I have changed the MaxAngular Momentum of S to d and repeated the calculation, but still my structure is very distorted and does not match with the relax structure I got using Quantum espresso.

I can't see anything else basically wrong in your input. Probably, the
parametrisation does not work for such systems as well as expected. I am
not aware of any calculations of that sort so far. Zn-S interaction was
tested on ZnS bulk, as far as I remember.

  Best regards,


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

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