[Wien] SOC value \zeta

[Samolyuk, German D.]

Gerhard,

I wanted to know <fi_l|1/r dV/dr|fi_l>, i.e. part added to the hamiltonian resulting in eigenvalues and eigenvectors in case of added SOC and calculated using basis of wf obtained in no SOC case. The <(\sigma * l)> part I can calculate from density matrix output.

Gavin,

Thank you, the references help, but I'd rather don't hack the code 🙂.

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)
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Fecher, Gerhard <fecher at uni-mainz.de>
Sent: Thursday, August 17, 2023 2:23 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: [EXTERNAL] Re: [Wien] SOC value \zeta

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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk, German D. via Wien [wien at zeus.theochem.tuwien.ac.at]
Gesendet: Mittwoch, 16. August 2023 23:20
An: wien at 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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