[Wien] qtl

[Peter Blaha]

And of course there must be a spin-orbit splitting into 5/2 and 7/2 
(look at your core eigenvalues for l=1 or 2), but they should be 
completely occupied for one spin and thus the total L is zero.

Am 27.11.2021 um 09:47 schrieb Fecher, Gerhard:
> when talking about the orbital momentum, you missed the difference between capital L and lower case l
> If you would not find f-electrons (l=3) in Gd, then something would be completely wrong
> 
> Ciao
> Gerhard
> 
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
> 
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh ebrahimi [reyhanehebrahimi52 at gmail.com]
> Gesendet: Freitag, 26. November 2021 23:51
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] qtl
> 
> Dear all Wien2k users,
>   I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2 compound to plot the contribution of f5/2 and f7/2 in the 4f orbital of Gd ions in this compound. I considered spin-polarization and spin-orbit coupling in my calculation and executed my calculation using PBE+U.
> Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we know that this compound is a typical pure spin system. In other words according to the Hund’s rules it has spin magnetic moment S = 7/2 and orbital moment L = 0. Therefore, about this matter that J=L+s & L-s, J should be equals to 7/2 in this compound  and  we expected that it can not be seen the splitting of f5/2 and f7/2 in this compound. But when we used the "qtl" program, for Qsplit=0 we have DOSs for both f5/2 and f7/2, as can be seen from this link:  " https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file "
> Also when we used Qsplit=1, this program produce DOSs  for (l, ml) with l=3, as can be seen from this link: " https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file " I don't know why this is happened? While about the electronic configuration of Gd3+,  L should be equal to Zero not 3. Would you please, help me to know the difference between L which is considered in "qtl" program and L which is computed using Hund's rules for atoms?
> Thank you very much
> Sincerely yours
> Reyhaneh
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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