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

[Amreen Bano]

Dear Paolo,

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.

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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