[Pw_forum] Pseudopotential Radius for K

[Ari P Seitsonen]

Dear Lance Kavalsky,

   A wild guess: s was the local component of the pseudo potential? I 
agree, the cut-off radius should have been listed though.

     Greetings from Rainy Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Tue, 9 Jan 2018, Lance Kavalsky wrote:

> 
> Hello all,
> 
> 
> For the Potassium pseudopotential 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
> 
> 
>