[Wien] 4f multiplet

[Laurence Marks]

I suggest checking DOI: 10.1103/PhysRevMaterials.2.025001
. My experience is that +U shoves the occupied 4f too deep. Without more
details I can only suggest/guess.
___
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Fri, Jul 19, 2024, 12:31 pluto via Wien <wien at zeus.theochem.tuwien.ac.at>
wrote:

> Dear All,
>
> I have been calculating bands for a ternary compound containing Dy. Dy
> 4f exhibits a complex multiplet in photoemission. Is there a correct way
> to get something at least approximately correct from GGA+U? Or is it
> hopeless because of the correlated nature of the photoemission final
> states (there are many more than 7 terms in the final state)? I was
> hoping to get something approximately correct to be able to look at the
> orbital decomposition.
>
> I also noticed that w2web does not plot fat bands for Dy 4f(3,3) orbital
> (Ylm decomposition calculated using qtl). An empty PS file is created.
> All other 4f Ylm orbital fat bands are plotted just fine. Things do not
> depend on which other orbitals and in which order are calculated by qtl,
> as can defined in case.inq. An example of case.inq file calculating s
> and f levels in Ylm basis:
>
> -9.0   3.0           Emin  Emax
>     1                 number of atoms
>     1   1  0  0       iatom,qsplit,symmetrize,locrot
> 2   0  3       nL, l-values
>
> Loc-rot matrix on Dy in case.struct is an identity:
>
> Dy         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 66.000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>
> Best,
> Lukasz
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