[Wien] GGA and lanthanides

[Stefaan Cottenier]

> Hello. I'd like to know if it is alright to use the GGA method to study
the structural and
> magnetic phase stability of lanthanide metallic compounds? I have already
applied it ( not
> including SO ) to many cases and the results are in very very good
agreement with the
> existing experimental data.

I would doubt... SO for lanthanides is mandatory, and if there are localized
magnetic moments in your compounds, then also LDA+U must be used. Try to
compare as many properties as you can with experiment : sometimes a good
agreement for one or two properties is accidental. Check the UG as well for
"Relativistic Local Orbitals" (RLO), which may be appropriate for your
compounds.

Stefaan