[DFTB-Plus-User] about cutoff in SK file

[Jan M. Knaup]

As a short addendum: You can deduct the cutoff for a specific SK file from
the file header. The first line has the radius difference between table
entries in Bohr and the number of entries, so by multipliying those numbers
you get the electronic cutoff radius for that specific file.

Best,
Jan

Jan M. Knaup                      | Fon +49-(0)421-218-62351
Dipl. Phys. Dr. rer. nat.         | Fax +49-(0)421-218-62770
Universität Bremen - BCCMS        |
Am Fallturm 1                     | Jan.Knaup at bccms.uni-bremen.de
28359 Bremen                      | JanKnaup at gmail.com
Germany                           | www.bccms.uni-bremen.de


2012/9/10 Bálint Aradi <balint.aradi at bccms.uni-bremen.de>

> On 09/08/2012 11:38 AM, gxaaas wrote:
> > Hi all,
> >    Could some tell me something on the cutoff for the adjacent two atoms
> > in the SK file ?  If the distance between two atoms (like CC) is 4
> > angstrom, is there some interaction between them in dftb calculation?
> > Thanks !
> >
> > ------------------------------------------------------------------------
> > gxaaas
>
> Usually we cut around 20 atomic units (ca 10. Angstrom). For heavier
> elements even farther, as wave functions have significant overlap below
> that.
>
>   Best regards,
>
>   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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