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 the spin orbit
coupling strength, xi, using the speed of light, c (i.e., xi ∝ c^-2):
C. Zeng, et al., "Linear magnetization dependence of the intrinsic
anomalous Hall effect", http://arxiv.org/abs/cond-mat/0606354v1
Y. Yao, et al., "First Principles Calculation of Anomalous Hall
Conductivity in Ferromagnetic bcc Fe",
http://arxiv.org/abs/cond-mat/0307337v2
Hso = xi*(S dot L)
where
xi = hbar/(2*M*c^2)*1/r*dV/dr [
http://www.wien2k.at/reg_user/textbooks/novak_lecture_on_spinorbit.pdf
(equation 28) ]
Spin orbit coupling strength is not an external WIEN2k input [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06559.html ] or output parameter [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09672.html ].
Hack Method 1:
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08972.html
Hack Method 2:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12321.html
Kind Regards,
Gavin
WIEN2k user
On 8/16/2023 3:20 PM, Samolyuk, German D. via Wien wrote:
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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