[Wien] qtl

[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