Structural relaxation in the presence of core holes

[bo_peng]

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

[merzuk.kaltak]

Please provide input files for your problem.

[bo_peng]

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