[DFTB-Plus-User] Can you transform the gold parameter file from hOTBIT version to DFTB+ for me?
balint.aradi at bccms.uni-bremen.de
Thu Apr 18 08:53:00 CEST 2013
Dear Tsung-Wen Yen,
> I am running gold cluster using HOTBIT software developed by Pekka
> Koskinen. Pekka already has parameter file for gold , however the software
> is writen in python and its performance is a little bit slow. I wonder if
> one could transform it to a parameter file which can be used in dftb+? Many
> PS. HOTBIT is also based on DFTB theory and i believe that he use similar
> way of fitting for the parameters. I put the parameter file in the
> attachment for your convenience.
The format of our SlaKo files is documented on DFTB.ORG. If you know how
hotbit formats its parametrization files, you may try to convert it. I
am not aware of any tools, which would do it so far.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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