[Wien] FSGEN

[Peter Blaha]

> I think you are right it has to do with the w2web interface, where they
> (Joachim Luitz) have hidden somehow which klist is going to be used (lapw1
> -band).

Nothing is "hidden". w2web even gives the name it uses for the klist
one line above.

x lapw1        uses  4 ... case.klist
x lapw1 -band  uses  4 ... case.klist_band

Have a look into lapw1.def

> > I did tried using unit 5 in TiC.in1 in the band calculation (on w2web) but
> > the following error message appears (I remember that unit 5 must be used
> > in
> > the band calculation for WIEN97):
> >
> >    K-Vectors must be read from unit 4
> >    for parallel execution!
> >    Change setting in TiC.in1!

You have still selected parallel calculation in w2web, and parallel
calculations REQUIRE using unit 4 (and cannot read the kmesh from
case.in1).
Unselect the "parallel" icon.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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