Re: [Wien] SOC value \zeta

Fecher, Gerhard *Sent:* Friday, August 18, 2023 4:13 AM *To:* A Mailing list for WIEN2k users *Subject:* [EXTERNAL] Re: [Wien] SOC value \zeta Dear German, as mentioned by Peter https://urldefense.us/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg09672.html

Re: [Wien] SOC value \zeta

7. August 2023 17:43 An: A Mailing list for WIEN2k users Cc: Samolyuk, German D. Betreff: Re: [Wien] SOC value \zeta Gerhard, I wanted to know , 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 c

Re: [Wien] SOC value \zeta

uftrag von Samolyuk, German D. via Wien [wien@zeus.theochem.tuwien.ac.at] Gesendet: Donnerstag, 17. August 2023 17:43 An: A Mailing list for WIEN2k users Cc: Samolyuk, German D. Betreff: Re: [Wien] SOC value \zeta Gerhard, I wanted to know , i.e. part added to the hamiltonian resulting in e

Re: [Wien] SOC value \zeta

From: Wien on behalf of Fecher, Gerhard Sent: Thursday, August 17, 2023 2:23 AM To: A Mailing list for WIEN2k users 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 m

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

Re: [Wien] SOC value \zeta

In addition: The orbital momet can be obtained by lapwdm. See UG. Am 17.08.2023 um 06:41 schrieb Gavin Abo: Should it helpful to you, below is something I came across when searching in some of my old notes on WIEN2k. *5/7/2016 WIEN2k Notes* WIEN2k articles on the 'artificial' adjustment of

Re: [Wien] SOC value \zeta

Should it helpful to you, below is something I came across when searching in some of my old notes on WIEN2k. *5/7/2016 WIEN2k Notes* WIEN2k articles on the 'artificial' adjustment of the spin orbit coupling strength, xi, using the speed of light, c (i.e., xi ∝ c^-2): C. Zeng, et al.,