[Pw_forum] spin orbit coupling

[Samin, Adib J.]

Dear Quantum Espresso users,


I would like to carry out a calculation where I include spin-orbit coupling for Neodymium to examine its magnetic properties. It is my understanding that fully relativistic pseudopotentials are needed for such a calculation.

Unfortunately, I have not been able to find any relativistic pseudopotentials for the two atoms I am interested in (Nd, and Sm).

I am uncertain how to proceed because I know that the RS coupling scheme is commonly used for these atoms and I would expect the orbital contribution to be important for the calculation.

Finally, can spin-orbit coupling be used with LSDA? I ask this question because carrying out a spin-orbit calculation in Qunatum Espresso requires specifying noncolin=.true.


I would greatly appreciate any clarifications on this issue.


Thanks,

Adib Samin


Adib Samin

Graduate Fellow

The Department of Aerospace and Mechanical Engineering

The Ohio State University


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