[Wien] Columns in Help files

[Peter Blaha]

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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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