[gpaw-users] Atom core / external potential interaction

[Michael Walter]

Hi Henrik,

2010/6/10 Henrik Høgh Kristoffersen <hhk05 at inano.dk>

> Hey
>
> If I add an external potential to a gpaw calculation will the external
> potential / atom core interaction be included in the energy of the
> calculation?
>

yes. If you provide the derivatives of the potential, then it takes them
also to first order around the position of the nucleus. Check the class
ExternalPotential and in particular ExternalPotential.get_taylor()

Michael



> Best wishes Henrik
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Michael Walter
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