[Wien] case.int

[Gavin Abo]

I think line 3 is for the "new tetra" option described on the updates page:

http://www.wien2k.at/reg_user/updates/

You need line 3 so that the data is read in correctly.

N (line 3 column 2) - probably stands for no broadening for "new tetra", 
"old tetra" broadening factor in line 2 is used

If you use G, L, or B instead of N (line 3 column 2), then I believe the 
line 2 column 4 broadening factor is ignored after it's read and the 
"new tetra" broadening value(s) on line 3 column 3 (and 4 for B) are used.

On 1/31/2013 12:04 PM, Francisco Garcia wrote:
> Dear user,
>
> I have a question about case.int in WIEN2k 12. What does the second
> and third columns in line 3 in the sample case.int below mean? Per the
> description, "N  0.000" refers to "G/L/B broadening (Ry)." But isn't
> that what line 2 is doing. In other words, does one even need line 3
> at all? To be honest, I am not sure what N is doing.
>
>
> Title
>   -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>de)
>      5    N   0.000              # NUMBER OF DOS-CASES specified below,
> G/L/B broadening (Ry)
>      0    1   total                # atom, case=column in qtl-header, label
>      1    1   Atom1 tot
>      1    2   Atom1 s
>      1    3   Atom1 p
>      2    1   Atom2 tot
>
> Thanks!
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