[Wien] core hole in high energy level

[Peter Blaha]

What one can do is a "2-window" calculation with "semicore states.
You divide your electronic states into semicore and valence, such that 
the state you want to calculate is the highest semicore state.

Then you create case.in1sc and case.in2sc with NE(sc)=NE(sc)-1/2.

In case.in2 you would change Emin such that you cut away these semicore 
states and add 1/2 electron to NE to compensate for the hole.

Be careful with this and watch the scf carefully if the cutoff energies 
are working and :NEC01 is ok.

Special tricks have to be made when MULT > 1 to make them inequivalent, 
but in addition the state with the hole will go down in energy and no 
longer at the "top" of the semicore bands, so one needs tricks (either 
with case.inst or using LDA+U) to seperate this state such that it is 
"top of semicore", while the full semicore states should go into the 
valence window.

Eventually, it would also help to first create a real core-hole (setting 
E-cut higher than the 6 eV and neglecting the core leakage). Once you 
have a decent scf-potential with the core hole, you can do the 
"semicore" 2-window calculation as indicated above.

Regards

Am 30.06.2019 um 15:02 schrieb Lyudmila Dobysheva:
> Dear WIEN-users,
> 
> How to calculate the high-lying energy level in XPS (close to valence 
> band, less than the standard 6 Ry)?
> To put the core hole, the only way that I know is to change the 6 Ry to 
> a less value and move the level from the semi-core (valence) to the core.
> Is it correct?
> 
> Best regards
> Lyudmila Dobysheva
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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