[Wien] 4f multiplet

[Peter Blaha]

As far as I know it is impossible to get all those multiplet stuctures 
in DFT.

With respect to the partial DOS:
Does the case.qtlup/dn file look correctly and has all decompositions ?
What says case.outputqup/dn ... ?



Am 19.07.2024 um 19:13 schrieb pluto via Wien:
> 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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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