Questions Regarding Orbital Selection in PDOS Calculations

When performing PDOS calculations on LiV2F6 using the hscv_pbe pseudopotential, the output includes the projected densities for V 3d, 3s, and 4p orbitals. This raises two main concerns: first, in reality, the V 4p orbitals are not occupied by electrons; second, it is unclear why the pdos corresponds to the V 3s orbital instead of the 4s orbital. Additionally, the pdos plots show electron distributions at very deep energy levels for Li 2s, V 3s, and F 2s orbitals, all appearing at nearly identical energies. This is particularly puzzling as to why the Li 2s orbital would exhibit electron density at such deep energy levels. Given these observations, we question the accuracy of the corresponding band projections and inquire about the correct orbital ordering in the band projection analysis. The relevant input file ('inp') inp and the generated partial pdos plots are attached for reference.

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