[DFTB-Plus-User] Dear DFTB plus users. I am trying to construct the SK parameter file by myself. But i can understand some part.

[Peter Yen]

Dear Mr. Bálint :
I think your comment about the differences in the electrostatic energy in
DFTB+ and HOTBIT is correct. However, I have found out that in gold
clusters electrostatic  term seems to be very small in order of magnitude
compared to band structure and repulsive energy; therefore the differences
can be roughly neglected. As for writing a script for doing the conversion
of parameters, i shall try to look into it and see if i can work it out.
Thanks for your comments!



 With Best Regards

Peter




2014-11-14 16:08 GMT+08:00 Bálint Aradi <aradi at uni-bremen.de>:

> Dear Peter,
>
> > Your suggestions are much appreciated. I now can successfully convert
> > the  SK parameter from HOTBIT to the one which DFTB+ can recognize. The
> > energy ( band,coulomb and repulsive) are almost identical, with just
> > slightly differences. Although i think Pekka's parameter set is a little
> > oversimplified since he only fitted to gold dimer, but i think it is a
> > start for parameterization works for gold in DFTB+ program. I am really
> > grateful to your assistance.
>
> Would it be possible to create a generic script which converts hotbit
> parameters to DFTB+ format and release it to the public in some form?
> (maybe within dptools: http://devel.dftb-plus.info/dptools) It would be
> probably of general interest.
>
> But, just out of curiosity: Doesn't hotbit use a different function for
> the electrostatic interection as DFTB+? If yes, one should be somewhat
> careful. But, of course, it won't be to difficult to implement in DFTB+
> a similar electrostatic intereaction, and we would be definitely
> interested to have it in DFTB+. :-)
>
>   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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>


-- 
Research Assistant,Physics
Department,NCU,Taiwan
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