[Wien] Columns in Help files
Guoping Zhang
gpzhang.physics at gmail.com
Thu Sep 21 17:23:06 CEST 2023
Dear Prof. Blaha and Wien2k users,
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?
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%.
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?
Thank you so much for your help in advance!
Best regards,
Guoping
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