[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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