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 <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 <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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