An eigenstate in the relativistic |j, l, s, m_j> basis can be expanded in terms of the nonrelativistic |l, s, m_l, m_s> using Clebsh-Gordan coefficients.
For more information see the following notes: https://sciold.ui.ac.ir/~sjalali/BSc.Students/QM/Chapter_15.pdf https://sciold.ui.ac.ir/~sjalali/BSc.Students/QM/Chapter_17.pdf The "qtl" program with qsplit = -1 uses the relativistic |j, l, s, m_j> basis, while x lapw2 -qtl uses the nonrelativistic |l, s, m_l, m_s>. Thus, it is natural that the qtl program with qsplit = -1 couples the spins up and down, as correctly indicated by Peter. PS: Your post was large and exceeded the limit of the mailing list due to the size of your attachment. Quoting Peter Blaha <pbl...@theochem.tuwien.ac.at>:
Your posting was too big ! Limit the size in future. Please calculate and plot also the dn spin with lapw2. The qtl progrem couples the spins according to f5/2 f7/2, but lapw2 projects out only one spin. -------- Weitergeleitete Nachricht -------- Von: reyhaneh ebrahimi <reyhanehebrahim...@gmail.com> Datum: 30.01.2021, 22:32 An: wien@zeus.theochem.tuwien.ac.at Dear All Hi I am a user of wien2k code v18.2. Now I want to calculate the dos for f5/2 and f7/2 orbitals using "qtl" program. After executation of "runsp_lapw -so -in1ef -cc 0.0001 -p -NI" with qsplit=0 I used the "x qtl -up/dn -so -p -c" command and can calculate dos for them but when I plot the dos for these orbitals I saw that this is different from the dos when I used the " x lapw2 -qtl -up/dn -c -so" command. I attached the figure of them (for up state) in this question for you. when I used "x qtll -up/dn -so -c " I have two picks in my graph while I have only one pick in this state (up state). I am really confused about this subject. It's really my pleasure that you help me to solving this problem. thank you very much, Sincerely yours, with best regards _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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