[Pw_forum] Pseudopotential Radius for K

[Lance Kavalsky]

Hello,


Do you know how I could go about verifying if this is the case? Especially since the local term should become Coulombic in the limit of large distances away, so there will be other components to this term as well (unless I'm mistaken).


Also, in general, do you know how the reference states are selected for the summation in the nonlocal term? Why might the d and f orbitals be selected in this case?


Thanks for your help,


Lance Kavalsky

HBSc., MASC. student

Dept. of Materials Science and Engineering

University of Toronto

________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
Sent: Wednesday, January 10, 2018 12:51:19 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Pseudopotential Radius for K


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

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   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
>
>
>
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