[gpaw-users] Ghost atoms in fd mode?

Kristen Kaasbjerg kkaa at fysik.dtu.dk
Sun Jul 8 21:26:21 CEST 2012


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


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