[CP2K:730] Re: DFTB

[Juerg Hutter]

Hi

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
help.

best regards

Juerg

----------------------------------------------------------
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
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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
> >
>