[QE-users] Which atomic basis for PDOS calculations

[Joshua J. Kas]

Hi,
I have calculated the projected density of states with QE for KNO3. I
notice that for K (for example) each atom has 3 wavefunctions, 2s and 1p.
This seems corresponds to the occupied valence electrons 3s, 3p, and 4s.
What I would like to do is compare the PDOS to the potassium K-edge XANES,
so I need the unoccupied K-p PDOS. However, the unoccupied K p PDOS is (I
believe) dominated by the K 4p states. In fact the 3p states seem to have
an identical shape to that of the 4s, but they are a factor of 400 smaller.
I suspect that there is little contribution from the 3p, and that they are
just mixing with the 4s states. A clue to this is that the 3s (which is
also very small in the unoccupied energy region) seems to look much more
like the XANES, so I suspect that it is mixing with  the 4p.

My question is: How does QE decide what atomic states to project onto, and
is there any way for me to augment, e.g., add the 4p states to this
projection?

Thank you,
Josh Kas

-- 
Joshua Kas (He/Him/His)
Research Assistant Professor
University of Washington
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