Structural relaxation in the presence of core holes

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bo_peng
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Structural relaxation in the presence of core holes

#1 Post by bo_peng » Thu Mar 04, 2021 1:19 am

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
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Re: Structural relaxation in the presence of core holes

#2 Post by merzuk.kaltak » Mon Mar 15, 2021 10:24 am

Please provide input files for your problem.

bo_peng
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Re: Structural relaxation in the presence of core holes

#3 Post by bo_peng » Fri Jan 14, 2022 7:04 pm

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

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