I've read an interesting discussion about calculating soc energy in Elk: https://sourceforge.net/p/elk/discussion/897820/thread/2ffc35e6/?limit=25#d615
Here I have another question, can we decompose the calculated soc energy into contributions from different atoms? I can think about several ways to do so, one is manipulating the atomic spin orbit coupling parameter in the soc calculation, like in the SPRKKR code; another one is sum eigenvalues of an atom, like in the FLEUR code. The question is can Elk do similar calculations? Any comments would be appreciated, thanks in advance.
Best regards,
Li Hongfang
👍
1
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I'm also interested in this topic. Is it possible to tune the SOC constant for different species of atoms? Any suggestions would be appreciated, and many thanks in advance.
Kind regards,
Yilv
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In the elk code manual, it seems that the parammeter of socscf can be set for the whole system. If we have multiple elements in the system, is it possible to tune the SOC constant for different species of atoms?
Moreover, could we extract the orbital angular momentum from the laser-induced tddft calculations for magnetic systems? Thanks a lot.
Kind regards,
Yilv
Last edit: ylguo 2023-08-01
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hello Elk users,
I've read an interesting discussion about calculating soc energy in Elk: https://sourceforge.net/p/elk/discussion/897820/thread/2ffc35e6/?limit=25#d615
Here I have another question, can we decompose the calculated soc energy into contributions from different atoms? I can think about several ways to do so, one is manipulating the atomic spin orbit coupling parameter in the soc calculation, like in the SPRKKR code; another one is sum eigenvalues of an atom, like in the FLEUR code. The question is can Elk do similar calculations? Any comments would be appreciated, thanks in advance.
Best regards,
Li Hongfang
Dear all,
I'm also interested in this topic. Is it possible to tune the SOC constant for different species of atoms? Any suggestions would be appreciated, and many thanks in advance.
Kind regards,
Yilv
Dear all
In the elk code manual, it seems that the parammeter of socscf can be set for the whole system. If we have multiple elements in the system, is it possible to tune the SOC constant for different species of atoms?
Moreover, could we extract the orbital angular momentum from the laser-induced tddft calculations for magnetic systems? Thanks a lot.
Kind regards,
Yilv
Last edit: ylguo 2023-08-01