Hi Trinh, I think the list of elements in tabd and set_hubbard_l are not meant to be complete. Matteo and others who update the code tend to omit the nearly full and nearly empty d^x and f^x elements and they tend to not have lanthanides/actinides.
It's straightforward to modify those files yourself and add more elements. It's an inconvenience, but I don't think the absence of La from the two Hubbard files is particularly intentional. Heather On Sun, Oct 9, 2011 at 5:07 PM, Vo, Trinh (388C) <Trinh.Vo at jpl.nasa.gov>wrote: > Dear AlL, > > I checked the list of species in 2 files "set_hubbard_l.f90" and > "tabd.f90." The list does not contain transition atoms and La with > configuration of d^1. Is there any reason why those species are not > included? > > Thank you, > > Trinh Vo > > Computing group > JPL/CalTech > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111010/c8b78823/attachment.htm
