[QE-users] Oxygen PAW Pseudopotentials have 3d core electrons.

[Paolo Giannozzi]

On Fri, May 31, 2019 at 4:51 PM Amreen Bano <banoamreen.7 at gmail.com> wrote:


> I am using 'O.pz-n-kjpaw_psl.0.1.UPF' PP for oxygen. And each time it says
> renormalized 3d states for Oxygen. Even the lowdin charges shows the
> presence of d-electrons in Oxygen.
>  I am working on FeO clusters. Kindly suggest me the solution for this
> issue.
>

there is no issue. O has s and p core electrons, so it has in principle s
and p channels in the pseudopotential and a local d part. The local PP is
generated using empty (possibly unbound) 3d states. There are no 3d atomic
orbitals or pseudo-orbitals in the file you mention.

Paolo

Thanks in advance,
> Amreen.
>
> On May 30, 2019 9:53 AM, "Amreen Bano" <banoamreen.7 at gmail.com> wrote:
>
> Dear all,
>
> I am working Oxygen based clusters. After performing the Pdos calculation
> i found that O-3d states are also present. Why this is so? Is this an error
> in the PP file or something else. Kindly suggest me the if there is any
> problem with this PP.
>
> Thanks in advance.
> Amreen.
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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