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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140707/4fe5d75e/attachment.html
