possible bug in naming order of d states in vasprun.xml

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raj_sah
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possible bug in naming order of d states in vasprun.xml

#1 Post by raj_sah » Thu Nov 09, 2023 9:46 pm

Hi
I hope you are doing well.
I am sorry to asking you frequent support.
I see that in vasprun.xml file, dz2 states comes before dxz.
My system NiO2 involves Ni in +4 state whose dz2 and dx2-y2 sates
are empty, and dxy, dyz and dzx are filled. I see dxz and dx2-y2 states in conduction band.
It looks there should be dz2 in place of dxz. I may be wrong, but I have seen paper
that show empty eg states in Ni(IV). Is there typo in naming order of these orbitals or Am I overthinking? Can you please take a look?

Page 2584 of below article talks about Ni electronic configuration in different oxidation state.
Ref: Li-Fen Li, Ye-Fei Li, and Zhi-Pan Liu
ACS Catalysis 2020 10 (4), 2581-2590
DOI: 10.1021/acscatal.9b04975

Best regards,
Raj

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Re: possible bug in naming order of d states in vasprun.xml

#2 Post by henrique_miranda » Mon Nov 13, 2023 10:08 pm

Could you share your input files: INCAR, POSCAR, POTCAR and KPOINTS as well as output like vasprun.xml, OUTCAR and vaspout.h5 in case you compiled the code using HDF5?

raj_sah
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Re: possible bug in naming order of d states in vasprun.xml

#3 Post by raj_sah » Fri Dec 01, 2023 7:36 am

Hi
Sorry, I thought I replied, but I didn't.
I have attached files from layered NiO2 calculation using hybrid functional.
I was wondering how d states are arranged/named? Can you say sth about this?

Best,
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