[gpaw-users] Ghost atoms in fd mode?

[Ask Hjorth Larsen]

Hi Kristen

2012/7/8 Kristen Kaasbjerg <kkaa at fysik.dtu.dk>:
> Hi GPAW'ers,
>
> I am interested in calculating the difference in the PAW Hamiltonian including projector
> terms etc between two calculations differing by one removed atom in one of them. That
> would be relatively straight forward if I could replace the atom I would like to remove
> with a ghost atoms, however, since I am using fd mode that does not seem to be possible.
>
> Is the correct and in case yes, any suggestions for how to do this in a simple way?
>
> Thanks
> Kristen

Do you get an error when you try to specify a ghost atom?  It doesn't
seem to me that there should be any fundamental problem with this.

(A ghost atom does not contribute to the Hamiltonian except if you
represent it in an atomic basis set.  Therefore I do not quite
understand what the purpose of this substitution is.  Do you just want
the Atoms objects to have the same number of atoms?)

Regards
Ask