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

[Bálint Aradi]

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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