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)
> 5N 0.000 # NUMBER OF DOS-CASES specified below,
> G/L/B broadening (Ry)
> 01 total# atom, case=column in qtl-header, label
> 11 Atom1 tot
> 12 Atom1 s
> 13 Atom1 p
> 21 Atom2 tot
>
> Thanks!
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