On 27/05/2015 10:16, [email protected] 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
