With non-spinpolarized spin-orbit coupling you have always at least
2-fold degenerate states. Only the sum of the partial charges of both
degenerate states is a relevant quantity, but the partial charges of one
of the 2 eigenvalues have no particular meaning.
Since we usually calculate the interstital partial charge as difference
1- sum(partial-charge_atoms), in SO calculations this number is meaning
less.
The interstital DOS must be obtained from
total-DOS - sum(partial_atomic-DOS)
Am 24.08.2020 um 17:15 schrieb Falke, Johannes:
I have a converged non-spin-polarized calculation using HF and SO. I calculated the QTL file using
"x lapw2 -qtl -hf -so -p". I then calculate the DOS using "x tetra -hf -so -p".
However, this results in the interstitial DOS* being larger than the total DOS, which
shouldn't be happening according to the documentation about "x tetra". The same
thing appears to occur for a DOS calculation with just SO, no HF, so this may possibly be
the relevant feature, as it did not occur for a calculation with both HF and SO disabled.
*via line " 1 inter" in case.int. The same j_atom seems to be used to get total up/dn DOS
for SO calculations, although "meaningless" for non-spin-polarized calculations according to
documentation of `x tetra`. The calculated interstitial DOS is also inconsistent with being the real interstitial
DOS scaled by some factor, so I'm guessing it is making this "meaningless" projected spin DOS.
How do I get the correct interstitial DOS?
Best wishes,
Johannes
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