[DFTB-Plus-User] DFTB+ information

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Dec 9 16:44:55 CET 2008

Dear David Azevedo,

>    I would like to know if dftb+ package would become commercial,
> cause I have seen in the accelryls website,  the version 4.4 of material
> studio comes with a interface to the dftb+ software.

  Indeed, DFTB+ will be soon integrated into Accelrys Materials Studio.
The interface is already there and works, there is only some legal
paperwork missing. But, the integration does not effect the distribution
of the standalone DFTB+ program, as it will be still available free of
charge for non-commercial usage from the dftb.info website.

>   When we will have the last version of dftb+ package released?

  I'll try to put a beta release (sort of release candidate) to the web
this week. This contains a few bug fixes, some additional features, but
misses some features (e.g. third order) which I wanted to pack into the
final release.

>   Is it a hard and long task to develop new koster files?

  Yes, it is highly non-trivial to make *good* Slater-Koster files,
needs quite a lot of experience. However, we're trying to develop a
software, which should make it easier, but that's still work in progress.

  Best regards,


Ps. I cc-d this answer also to the DFTB+ mailing list. Instead of my
email address, please use this mailing for topics, which could also be
interesting for other DFTB+ users.

Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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