DOS of Lithium p-orbital

[wahyu]

Hi there,
I'm confused how/why VASP gives me a considerable DOS of p-orbital for Lithium. In fact, for some bands, the p-DOS is larger than the s-DOS. Any thoughts?

I used PAW-PBE and HIGH precision with
LORBIT = 10

thx.

[admin]

most probably, this is a numerical artifact from the algorithm which is used to calculate the local DOS. Please remind that VASP does not use localized basis functions (atomic orbitals), but calculates the local dos from the projected charge density, integrated over a local volume (which is a sphere centered at a site, with the -somewhat arbitrarily chosen- RWIGS as radius). p-type symmetry can eg be due to s orbitals of adjacent atoms, reaching into a specific sphere with a p-like nodal structure (combination of +/- phases of the s-wavefunctions)