[Wien] Interstitial DOS for SOC calculation

[Peter Blaha]

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 "<n_at + 1> 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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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