[Wien] Fwd: qtl problem

[sjalali at sci.ui.ac.ir]

  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 <pblaha at 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 <reyhanehebrahimi52 at gmail.com>
> Datum: 30.01.2021, 22:32
> An: wien at 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
>
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