[Pw_forum] Th fully relativistic pseudo

[eugenia wetrowa]

Dear users! Has anybody dealt with Thorium?
Need for fully relativistic pbe pseudo for Th. But i have some doubt about
sort of pseudopotential in the sence of my proplem (Th asorption on alkali
halide surfaces)

- When include semicore states in alkali, is it nesessary to include it in
Th?
- If use ultrasoft pseudos for surface atoms is it nesessary  to use the
same  for Th?
- Can SOC play some essential role in adsorption, bonding, to neglect it?

Thanks for any ideas!

Sincerely, Eugenia W.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170411/cedbb6c8/attachment.html>