[CP2K:730] Re: DFTB

Juerg Hutter hut... at pci.uzh.ch
Wed Mar 5 17:02:57 UTC 2008


I'm glad to hear this. If we (or somebody else) will pick
up the DFTB code again I'm sure we will contact you for

best regards


Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

On Wed, 5 Mar 2008, Bálint Aradi wrote:

> Hi,
>  my name is Bálint Aradi and I'm one of the developers of the DFTB+
> code (http://www.dftb-plus.info) and the one in charge for
> distributing
> SK-files on the web site http://www.dftb.org.
> I'm not sure, if Juerg Hutters' was referring to our group in his
> response, but since we're also using those "modified" SK-files,
> I'd like to comment on that.
>> parameter sets. We can read one type of data sets
>> comming from the Dresden group. The parameters available are
>> limited. If you want to use other data sets you have
>> to fight with other (rather similar) formats and with
>> copyright issues (yes, some groups don't allow you to
>> use the parameters with other programs).
> DFTB+ (and other derivates/successors of the old Paderborn DFTB
> implementation)
> use a slightly different format from that of the Dresden group. This
> is necessary
> as Hubbard parameters (chemical hardnesses) are allowed to be
> different
> for different angular momenta. Furthermore, ususally splines are used
> to describe the
> repulsive part of the parameters, so that the appropriate fields for
> the polynomial
> repulsive are often empty in those SK-files.
>  However, we are definitely interested in allowing people to use our
> SK-files with
> as many codes as possible. The license conditions do not restrict the
> usage
> in other codes at all! You're just not allowed to incorporate them
> into some program and distribute
> that program with them together. But you're free to download them and
> use them with any
> code capable to read them. Writing an appropriate extension for CP2K
> should not
> be very difficult, and I'd be definitely interested to provide help in
> that.
>  Best regards,
>    Bálint Aradi
> >

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