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" <[email protected]> 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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