On Fri, May 31, 2019 at 4:51 PM Amreen Bano <[email protected]> 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" <[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. > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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