[Wien] [SPAM?] 1s state of O in In2O3

[Peter Blaha]

Of course the core states are recalculated during the scf cycle.
You can find its energy in the case.scf file and its densities in 
case.clmcor.

Note: The "naive" binding energy should be taken with respect to the 
fermi level  (BE = E-1s + EF), although this will be a poor 
approximation of the experimental BE.

A better estimate needs a half-core hole calculation using Slaters 
transition state theory. (Check out the "core level spectroscopy" 
lecture notes from our last workshop)

On 10/1/25 9:26 AM, Afridi, Al Mojahid (S&T-Student) wrote:
> Dear Wien2k user community,
> 
> For a different project, I need to calculate the 1s state of oxygen in 
> In₂O₃. However, it seems that the *case.qtl* file is omitting the 1s 
> state because it is a core state. Could someone please guide me on how 
> to perform the calculation for the 1s state of oxygen in this context? I 
> would really appreciate your help.
> 
> Best wishes
> 
> Afridi
> 
> 
> 
> *----------------------*
> *Al Mojahid Afridi*
> Graduate Research Assistant
> Physics Department <https://physics.mst.edu/> | Missouri University of 
> Science and Technology <https://www.mst.edu/>
> 220 Physics Bldg. | 1315 N. Pine St. | Rolla, MO, 65409
> 
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-- 
Peter Blaha,
Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email:peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
WIEN2k:http://www.wien2k.at <http://www.wien2k.at/>