[DFTB-Plus-User] Si-O and O-Si in pbc are not the same.

Argo Nurbawono argo.nurbawono at gmail.com
Mon Apr 14 12:06:52 CEST 2014


Dear all,

in the pbc Slater-Koster directory, I am confused that Si-O.skf is not
the same as O-Si.skf. Are there meant to be 2 different sets?

The polynomials coefficients are different, but the repulsive parts seem
to be the same.

Thanks.

-- 
Regards,

Argo Nurbawono.

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