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

[Paolo Giannozzi]

Which pseudopotential are you referring to? In any case: no, it does not
contain "core" 3d states, for sure.

Paolo

On Thu, May 30, 2019 at 3:54 PM 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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