I don't understand the question,
what do you like to know, \zeta (proportional to 1/r dV/dr) for each atom or
the orbital moment (m_l) for each atom ?
The r dependence tells you already that there is no single value for 'zeta =
zeta(r)'
SO is calculated directly from dV/dr which is not printed somewhere, however
for a pure Coulomb potential (Z/r) it depends on the ordinal number Z of the
atom,
This explains why the spin orbit interaction is stronger for 'heavier' atoms.
|1/r dV/dr| becomes large in the vicinity of the nucleus (infinity at r=0) for
all atoms.
This explains why the spin-orbit splitting is large for core level (the larger
the closer they are (in average) to the nucleus) and small for semi-core or
valence level, as these electrons are in average farer away from the nucleus.
Check the manual how to have the orbital moments printed.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk,
German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Mittwoch, 16. August 2023 23:20
An: wien@zeus.theochem.tuwien.ac.at
Cc: Samolyuk, German D.
Betreff: [Wien] SOC value \zeta
Dear colleagues,
I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is to
analyze magnetic anisotropy energy in YCo_5 intermetallic.
As it was explained in few presentation discussing SOC implementation in wien2K
it's added in following form
\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.
Question: is it possible to output value \zeta for each atom, orbital moment?
I cant find it in output files and was not able to find following discussion
in archive.
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
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