[DFTB-Plus-User] Fwd: Generating SK files based on published parameter values

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Thu Dec 29 19:37:36 CET 2016


Hi Bálint,

Thanks for your quick response. I need the parameters for other systems as
well (mainly Cd and Se with CHNO as in J. Chem. Theory Comput. 2011, 7,
2262–2276). These parameters are not available on DFTB.org. As tiorg are
available and both Ti paper and Cd paper published similar kind of
parameters (like cutoffs etc.), I asked the question. I thought I would
first reproduce Ti parameters and then try the Cd and Se ones. However, you
said it is difficult to generate them.

Is there any other option?

Thank you,
Sincerely,
Sharma.





--------------------------------------------------------------------
Sharma
http://www.chem.rochester.edu/groups/huo/people/


On Thu, Dec 29, 2016 at 1:25 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> On 12/28/2016 08:55 PM, Sharma SRK Chaitanya Yamijala wrote:
> > Dear DFTB+ members,
> >
> > Would it be possible to explain how one can generate the SK files based
> > on the parameters given in a paper? For example, what should I do if I
> > want to generate tiorg-0-1 from the information given in the J. Chem.
> > Theory Comput. 2010, 6, 266–278  paper or other SK files based on other
> > published parameters?
>
> You need to calculate the corresponding electronic integrals
> (Hamiltonian and overlap) and additionally fit the repulsive on the
> given test set. The first step is mechanical, and I hope that 2017 we
> can finally release the tools which would enable you to do that. The 2nd
> step is practically impossible, as the article do not contain enough
> information to make sure, you exactly get the same repulsive. There are
> again efforts to provide a more satisfactory solution using
> semi-automated fitting frameworks, but that won't help to regenerate the
> old sets exactly. (Just use them, as they are :-)).
>
>   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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