[DFTB-Plus-User] Skipping interactions between specific atoms pairs

[Gabriele Penazzi]

Hi Matias,

there is no way to do instruct the code to do so, if I'm not mistaken,
but you may try to build a fake SK file. You could try to write down the
P-Fe file with a short grid, overlap and hopping elements equal to zero
and afterwards verify in your Hamiltonian that you have no P-Fe
interactions.

Best
Gabriele



On 08/06/2015 03:00 AM, matias berdakin wrote:
> Dear All, 
> 
> My name is Matías Berdakin, I'm new in DFTB formalism and DFTB+ program
> package. I'm trying to study a system that contains (between
> others) Phosphorus and Iron atoms. At the present there are not sk files
> at dftb.org <http://dftb.org> web page for this pair of atoms.
> Nevertheless, at the structure that I am interested in, the P and the Fe
> atoms are way apart each other, so this interaction can be neglected. I
> was wondering if it is posible to avoid one interaction in the
> construction of the hamiltonian.  
> 
> Thanks in advance, 
> 
> Matías  
> 
> 
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Dr. Gabriele Penazzi
BCCMS - University of Bremen

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