How to ferform GGA+U calculation and core level shift

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rukai

How to ferform GGA+U calculation and core level shift

#1 Post by rukai » Sun Jul 19, 2009 4:11 pm

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"?
Last edited by rukai on Sun Jul 19, 2009 4:11 pm, edited 1 time in total.

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Re: How to ferform GGA+U calculation and core level shift

#2 Post by support_vasp » Wed Sep 11, 2024 2:06 pm

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