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

matias berdakin matiasberdakin at gmail.com
Thu Aug 6 03:00:59 CEST 2015


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 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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