[DFTB-Announce] Update of the pbc, matsci and rare stets
Bálint Aradi
balint.aradi at bccms.uni-bremen.de
Thu Apr 8 06:13:07 CEST 2010
Dear SK-files user,
Today, the pbc, the matsci and the rare sets have been updated for
following reasons: One of the files in the pbc set had a formal
incompatibility, which will be detected by recent DFTB+ versions. (The
incompatibility does not effect any physical results.) In the matsci
set, the interactions involving boron have been updated as the
appropriate SK-files contained wrong repulsives. The rare set contained
the SK-files with the f-electrons in the wrong format, which had been
also fixed now.
Please use for those three sets the updated versions!
Best regards
Bálint Aradi
--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi
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