[DFTB-Plus-User] Spin constants for fluorine and cobalt

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon Nov 18 09:09:59 CET 2013

On 11/16/2013 07:44 PM, paupitz at rc.unesp.br wrote:
> Dear dftb+ users,
> I am facing some difficulties with spin polarised calculations. I need to
> make some MD simulations for F atoms reacting with graphene membranes and
> others with Cobalt atoms on graphene as well. These simulations should be
> done considering spin polarisation, but
> I am not able to find spin parameters and spin constants for fluorine and
> cobalt atoms. Could someone indicate to me where I can find these ?

Best, it can be delivered by the person generating the SK-files you use.
(Which SK-files do you use?) Otherwise, you can try to calculate it
yourself using any ab initio atom code, although you may have slight
differences due to differences in the basis.

  Best regards,


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

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