[QE-users] Magnetism of holmium

[Ing. Martin Matas]

Dear experts,

I appreciate that many new ultrasoft pseudopotentials for rare earths by Andrea Dal Corso have recently appeared on QE homepage. I performed calculations with a 2-atom primitive cell of metal holmium using Ho.pbe-spdn-rrkjus_psl.1.0.0.UPF, with both ferromagnetic and antiferromagnetic starting configurations.

The resulting magnetization is always zero, not depending on calculation parameters (like starting_magnetization, occupation type and degauss, or energy cutoffs). However, exactly the same calculations using a norm-conserving holmium pseudopotential give results with a non-zero magnetization what I consider correct since holmium at zero temperature is ferromagnetic.

Did anyone test these new ultrasoft pseudopotentials in this way and is there a way how to get magnetically correct results using them?
Thanks a lot.

Martin Matas
PhD student
University of West Bohemia
Czech Republic