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
If you interpret +U as a Slater-Janek method (see DOI:
10.1103/PhysRevMaterials.2.025001 and references therein), you can use it
to estimate the effect fairly well.
On Sun, Jun 30, 2019 at 2:05 PM Lyudmila Dobysheva wrote:
> Dear WIEN-users,
>
> How to calculate the high-lying energy level in
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
So just some brief follow up, in case someone finds this interesting.
First of all I've made a mistake in my previous calculations, there
actually is some dependence on the supercell size for the Slater's
transition state approach. However the difference in binding energies
is only ~0.05-0.1eV
On Wed, 2019-06-19 at 16:25 +0200, Peter Blaha wrote:
> This is certainly interesting.
>
> For a molecule an alternative is to remove one electron and then use
> E-tot(N) - E_tot(N-1) as binding energy. However, in this case due
> to
> the charged cells, I'd expect quite some dependency on the
This is certainly interesting.
For a molecule an alternative is to remove one electron and then use
E-tot(N) - E_tot(N-1) as binding energy. However, in this case due to
the charged cells, I'd expect quite some dependency on the cell size and
some correction might be necessary.
Your
Good morning -
Maybe I can give a little help.
I never tried a core-electron binding energy. Long ago, with the old
Univ. Florida
APW (NOT LAPW!) code, Asok Ray, Joe Worth, and I did try the Slater
transition state
for optical transitions in rare gas crystals. We implemented it in a
Dear Wien2k mailing list,
I'm trying to calculate core electron binding energies using the
Slaters transition state approach (half electron removed from the core
compensated by the background charge) in an organic molecule.
As part of the usual convergence checking I did four calculations with
Dear all
I have read some of the discussions in the mailing list
(https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11037.html)
and somewhere else but I couldn’t find some useful information to solve my
doubts; I actually got more confused. I am doing core hole calculations for
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