[Wien] qtl

[Lyudmila Dobysheva]

01.12.2021 00:15, reyhaneh ebrahimi wrote:
...
>  >look at your core eigenvalues for l=1 or 2
> Would you please explain me more about this sentence? I found the core 
> states of my compound for this purpose and saw the eigenvalues in this 
> file. I attached this file in the " 
> *https://www.mediafire.com/file/7xvyyk2z6icauxr/core.txt/file* " link. 

Here you show the electron density due to core states, the eigenvalues 
are in the scf file (and in the output of the core program 
case.scfcup/dn), something like
        20.ATOM      Fe                    4 CORE STATES
:1S 020: 1S                -512.358508973 Ry
:2S 020: 2S                 -59.348610685 Ry
:2PP020: 2P*                -51.134806478 Ry
:2P 020: 2P                 -50.220922957 Ry

2p* and 2p are the splitting for p1/2 and p3/2 (or vice versa? do not 
remember)

Best wishes
-- 
Lyudmila Dobysheva
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