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Gerhard,</div>
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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.</div>
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Gavin,</div>
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Thank you, the references help, but I'd rather don't hack the code <span id="🙂">
🙂.</span></div>
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<span>Thank you,</span></div>
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<span>German</span></div>
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<div class="PlainText">Dr. German D Samolyuk<br>
Materials Theory Group<br>
Materials Science & Technology Division<br>
Oak Ridge National Laboratory<br>
Post Office Box 2008<br>
Oak Ridge, TN 37831-6138<br>
(865) 241-5394<br>
(865) 241-3650 (FAX)<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Fecher, Gerhard <fecher@uni-mainz.de><br>
<b>Sent:</b> Thursday, August 17, 2023 2:23 AM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> [EXTERNAL] Re: [Wien] SOC value \zeta</font>
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<div class="PlainText">I don't understand the question,<br>
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 ?<br>
<br>
The r dependence tells you already that there is no single value for 'zeta = zeta(r)'<br>
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,<br>
This explains why the spin orbit interaction is stronger for 'heavier' atoms.<br>
|1/r dV/dr| becomes large in the vicinity of the nucleus (infinity at r=0) for all atoms.<br>
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.<br>
<br>
Check the manual how to have the orbital moments printed.<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Physics<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
Von: Wien [wien-bounces@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk, German D. via Wien [wien@zeus.theochem.tuwien.ac.at]<br>
Gesendet: Mittwoch, 16. August 2023 23:20<br>
An: wien@zeus.theochem.tuwien.ac.at<br>
Cc: Samolyuk, German D.<br>
Betreff: [Wien] SOC value \zeta<br>
<br>
Dear colleagues,<br>
<br>
I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is to analyze magnetic anisotropy energy in YCo_5 intermetallic.<br>
<br>
As it was explained in few presentation discussing SOC implementation in wien2K it's added in following form<br>
<br>
\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.<br>
<br>
Question: is it possible to output value \zeta for each atom, orbital moment?<br>
<br>
I cant find it in output files and was not able to find following discussion in archive.<br>
<br>
Thank you,<br>
<br>
German<br>
<br>
Dr. German D Samolyuk<br>
Materials Theory Group<br>
Materials Science & Technology Division<br>
Oak Ridge National Laboratory<br>
Post Office Box 2008<br>
Oak Ridge, TN 37831-6138<br>
(865) 241-5394<br>
(865) 241-3650 (FAX)<br>
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