[Wien] case.int

Francisco Garcia garcia.ff.000 at gmail.com
Thu Jan 31 20:04:23 CET 2013


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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