[Wien] Work function of Fe(111) surface

[Peter Blaha]

> I wonder if somebody here has work function data from WIEN2k for Fe(111).
> I noticed a study from another FPLAPW code (PRB 47, 3904) which gives 4.44 eV.
> This is far from my pseudopotential result (3.93 eV).

No wonder. Usually pseudopotentials fail considerable for magnetic 3d
materials.

                                      P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------