[Wien] H core state

[Peter Blaha]

> Below you find the core states for 1ML H/Pd(111), i.e. H adsorbed on a 5
> layers 1x1 supercell of Pd(111). At the end of the list, you find the 1S
> orbital of H listed as core state. The energy of this core state is 0.0 Ry.
>
> Since H has only one electron and it is a valence electron, H shouldn't
> have any core states. Is Wien doing things correctly here? How should I
> interpret the assignment of 0.0 Ry to the 1S electron of H?
>
>         4.ATOM      H                     1 CORE STATES
>        CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
> :FCO04:  4.ATOM           .000           .000           .000           .000
>
> :1S 04: 1S                       .000000 Ry

Of course the H-1s state is in the valence region and is not a core state.
However, WIEN is setup such that it requires a corestate for every atom.
Thus we "fixed" it that with an occupation of zero (check your case.inc file!)
it puts the energy to zero (and also the core density) and quits.

WIEN does it properly, but you must not use the 0.0 as 1s Energy.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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