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

[Bálint Aradi]

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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