[Wien] How close one can get to experimental XPS line of C1s in graphene by WIEN2K

[Markus Kaukonen]

Dear WIEN2k,

I calculated the value for XPS line of C1s in graphene using WIEN2k.

My settings:
6x6 graphene lattice with un-optimised lattice constant (2.45 Å)
at gamma point using  R-MT*K-MAX=5.0, XC=PBE-GGA.
With the same geometry I set 1S electron of a carbon atom to valence
(as in the wien2k manual sec 10.4).

My result:
292.2 eV, experimental value 284.6 eV (did not get proper reference,
now using Kim et al., Electrochemistry Communications, v.3, pp
608--612 (2001)).

Question:
Should I be happy with this value or does one get much closer by
converging all the parameters properly?

Terveisin, Markus

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