[Pw_forum] Ghost_atoms

[Nicola Marzari]

On 27/05/2015 10:16, Kai.Trepte at chemie.tu-dresden.de wrote:
> Hi all,
>
> I have a general question: Is it possible to use ghost atoms in a QE
> calculation?
> I want to calculate the magnetic shielding using GIPAW, but not just for
> the atoms in the structure, but for any position in space.
>
> Best Regards,
> Kai



Hi Kay,


not sure - I presume that if you use e.g. a coulombic hydrogen
http://www.quantum-espresso.org/wp-content/uploads/upf_files/H.coulomb-ae.UPF
but put a valence charge of zero in the pp_header, and check that
pwscf does not add electrons (or you set the number of electrons yourself)
you might end up with what you want.

Try to see what happens if you add this ghost - does something change in the
calculation?

Not sure about the GIPAW part, though.

				nicola



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-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL