[Wien] Some questions about spin-orbit treatment

Kyohn Ahn kyohn1004 at gmail.com
Fri Oct 2 19:06:57 CEST 2015


Dear WIEN2k users

Hi. I am studying some materials
which have strong spin-orbit coupling (SOC) effects.

What I want to do is
a modeling with simple SOC form, such as
H_so → ξvec[L]·vec[S].

I read some lecture notes, and noticed that
WIEN2k works with Dirac relativistic treatment in LAPWSO.

Question1)
Can LAPWSO print out vec[L] (i.e., with three components) for each k-point?

==================================================

I also realized that one can get vec[L] for each k-point from LAPWDM (with
some modification of the code).

Question2)
With 「vec[L] & vec[S] from LAPWDM」 and 「ξ from LAPWSO」,
is it possible to make a model, H_so → ξvec[L]·vec[S]?

==================================================

Any comment will be very helpful for me.
Thank you for reading this e-mail,
and have a nice day.

- Kyohn
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