[Wien] Fwd: qtl problem

[Peter Blaha]

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