Inline answers.
I am interested to learn more about case.helpup031.
I have such file which has
BAND# 47 E= 1.70440 WEIGHT= 0.0000000
L= 0 0.00000 0.000 0.000 0.000 0.000 -0.000
L= 1 16.20251 15.706 0.486 0.016 0.045 -0.048
L= 2 3.73455 1.582 2.153 0.000 0.000 0.000
D-EG: 0.00000 0.000 0.000 0.000 0.000 0.000
D-T2G: 3.73455 1.582 2.153 0.000 0.000 0.000
L= 3 2.39397 2.378 0.016 0.000 0.000 0.000
L= 4 0.02531 0.025 0.000 0.000 0.000 0.000
L= 5 0.01916 0.019 0.000 0.000 0.000 0.000
L= 6 0.00152 0.002 0.000 0.000 0.000 0.000
Here are my questions.
1. I notice those are exported from TCA and TCB (SUMA and SUMB) in
csplit.f. I suppose L=0 refers to s states, L=1, p states, and so on.
Column 2 is the sum of the remaining one. However, I do not understand
why there are six columns. Is it due to the magnetic orbital quantum
number m_l?
Our basis set is much more complicated than the Alm and Blm and the
corresponding radial functions u_l and u-dot_l. We have local orbitals
"Clm" containing other radial functions u_l(E_x) and the remaining terms
are from the Clm and cross-terms Alm*Clm and Blm*Clm.
Check this for low BANDS, when you have semicore states. You will see a
dominance of the Clm for one particular atom.
2. Is it appropriate to use those in the second column as the partial
density of states for this band 47 for this element? I have summed
them over all the help files, and indeed find that their sum is 100%.
Yes, but we call it a "partial charge", and only after summing up the BZ
it becomes a "partial DOS". This information is in much more
comprehensive form also in the case.qtl file (up to l=3).
Please note: This is NOT an LCAO basis. You get 100% of the charge only
after adding the interstitial charge, which you cannot attribute to a
specific atom.
3. For the moment, those entries are squares of the coefficients. From
qdmft.F, ZSA is computed from h_ALMl(num). Would one use h_ALMl(num)
as a coefficient of a Bloch wavefunction?
Yes, h_ALM is one of the coefficients of a Bloch wave function
(including the non-periodic exp/i k r) part). But remember our "spatial"
decomposition of the wave function. It is not an LCAO wave function, but
valid only inside the corresponding atomic sphere.
The Bloch-periodic part is calculated eg.in wien2wannier.
Thank you so much for your help in advance!
Best regards,
Guoping
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