search

QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
14 stars 15 forks source link

Votes for the next few elements #109

Open lkwagner opened 3 months ago

lkwagner commented 3 months ago

Hi all, @prckent told me to let you know here. Definitely understand that you have your own priorities, but I thought it might be useful to have a discussion about what elements might be useful to add next. Here are my votes in order of priority:

Ba, Sr -- these appear in many materials of interest! La -- similar to Ba, Sr Ru -- finish the common 4D elements Sb, In -- common atoms Pb -- perovskites for example Rb, Cs -- show up in a lot of materials. Ce Eu

The other thing is that the SO effects from the 3d and 4d elements are not so small, and it appears that none of the 3d elements have SO coefficients, and some of the 4d elements (Rh is what I've seen) don't.

Thanks for all the work you're doing!

jtkrogel commented 3 months ago

Hi @lkwagner, thanks for the feedback!

As it happens, this list completely overlaps the set currently being working on, with the exception of Pb. I expect it will be added to the current set.