[DFTB-Plus-User] How to generate s-k files?

[Michael Foster]

I have a related question involving s-k files. Ideally, I would like to
model a system containing Zn, C, H, N,  and O on a TiO2 surface.
Slater-Koster files exist for all interactions except for Zn-Ti; however,
in my system the Zn and Ti atoms are well separated. Therefore, it would
seem reasonable to neglect these interactions; is there a way to do this in
DFTB+? Can I create a generic s-k file with zeros in it or something like
that and name it Zn-Ti.skf?

Another related question. Suppose you would like to model a system
containing many porphyrins with different metals within the porphyrin ring
for which no s-k files exist. Would it be relatively straight forward to
create s-k files for a specific system? I know great care and considerable
time is put into creating the mio and 3ob parameters so that they work for
a diversity of systems. But if I only want to perform calculations on a
specific system, such a porphyrin with Pd in it, one would think that you
could extract the relevant information from a simple DFT calculation. Any
thoughts?

Thanks in advance for a comments

On Mon, May 11, 2015 at 6:28 AM, 李捷 <lijielile at gmail.com> wrote:

> Hello, Professor Aradi,
> Thank you very much for your reply and information. I definitely would
> like to try those files you mentioned but I can't find them from the link
> you sent. I appreciate it a lot if you can let me know how can I get them?
> We will definitely acknowledge your contribution in any resulting
> publications.
>
> Thanks again for your kind help.
>
> Best
>
> Jie
>
> On Mon, May 11, 2015 at 5:40 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:
>
>>
>>
>> On 05/08/2015 03:43 PM, MF wrote:
>> > I have never used it but Materials Studio says it can generate s-k
>> files if you have DFTB+ and Dmol. Although, it will cost you $$$. Maybe the
>> developers can comment more on this.
>>
>> That's true, Material Studio contains a nice GUI over the generation
>> tools, making it simpler for users to generate SK-files. The tool was
>> written by the guys at Accelrys/Biovia, and therefore, it is available
>> only as part of Materials Studio (which indeed is not free of charge).
>>
>> Once we have a similar, well tested, properly working wrapper (although
>> non-graphical), it could be released to the public for free of charge.
>>
>>   Cheers,
>>
>>    Bálint
>>
>> --
>> Dr. Bálint Aradi
>> Bremen Center for Computational Materials Science, University of Bremen
>> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>>
>>
>>
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>
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