My Community

Hello everybody.
Recently I try to reproduce core level shift calculation as following paper:
Phys. Rev. B 70, 165405 (2004)
Density functional study of CO on Rh(111),
but I have some problem

1. How to use the "GGA+U" pseudopotential calculation,I mean should I use some kind of special POTCAR?or how to set INCAR?


2. I try to do CLS calculation, but my in result final state appriximation result(0.79eV) (Rh 3d SCLS) is a lot different with Kresse's result(0.50 eV).
my calculation set as following in INCAR:

ICORELEVEL=2
CLN=3
CLL=2
CLZ=1

and SCLS= surface(E(3d core state Energy(CLZ=1))-E(fermi))
-bulk(E(3d core state Energy(CLZ=1))-E(fermi)))
am I make some mistake?

3. How to get "reference Bulk binding energy"
should I do a "typically single atom in bulk calculation",
or use the "slab model as surface calculation but removal
vaccum layer"?

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