[Pw_forum] Pseudopotential Radius for K

[Lance Kavalsky]

Hello all,


For the Potassium pseudopotential K.pbe-mt_fhi.UPF<http://www.quantum-espresso.org/wp-content/uploads/upf_files/K.pbe-mt_fhi.UPF> from the website, I am trying to find the cutoff radius.


When reading through the file, I see that in the Nonlocal section, cutoff radii are provided for each of the angular momenta (except for the s-orbitals), but what units are these in? Also, I noticed that the s-orbital is not listed in either this section, nor in the semilocal section where the beta projectors for calculating the nonlocal component are listed (no L=0).


Why might the L=0 projector not be detailed within the file? And is it safe to assume that for all L the cutoff radius applied would be the same?


I would very much appreciate any clarification on this matter.


Thanks,

Lance Kavalsky

HBSc., MASc. student

Dept. of Materials Science and Engineering

University of Toronto
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180109/6846bdd0/attachment.html>