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! > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >