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Dear VASP team,

I am wondering whether it is possible to do geometry optimization in the presence of core holes by setting ICORELEVEL = 2? I have tried some calculations but I am not sure whether it is physically correct to do so. It looks like I get a quasi Fermi level for electrons as well as a hole in the core levels. But what really happens in X-ray scattering experiments? It would be extremely helpful if someone could help me understand this

Best regards,
Bo

Please provide input files for your problem.

Here you go! Any ideas whether this input makes sense?

#Startparameter
SYSTEM = Weyl
ISTART = 0
ICHARG = 2
PREC = Accurate
LREAL = .F.
ADDGRID = .T.

#Ionic
IBRION = 8
#ISIF = 0
NSW = 1
#POTIM = 0.5
#EDIFFG = -1E-02

#Electronic
#ENCUT = 800
NELM = 60
EDIFF = 1E-08
LCHARG = .F.
LWAVE = .F.
ISMEAR = 0
SIGMA = 0.01
GGA = PS

LEPSILON = .T.

#Core
ICORELEVEL = 2
CLNT = 2 # first atom species in the POSCAR
CLN = 2 #main quantum number of excited core electron
CLL = 0 #l quantum number of excited core electron
CLZ = 1 #electron count