[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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