[Wien] Two problems about DOS

[Peter Blaha]

> 1. The default Emax in case.in1 is 1.5 which cuts off the DOS at 11ev.
> Since I want to know the DOS up to 20ev, I increase the Emax to 3.0 in
> case.in1and rerun lapw1. This extends the DOS to 14ev. However, whatever I
> increase the Emax further (5.0, 8.0, 10.0,...20.0), the DOS always stops
> at 14ev. Is there other parameter which puts limitation on the DOS range?

Have a look into case.int (the input for the tetra program.)

> 2. The last line in my case.in1 file is "K-VECTORS FROM...", not "END".
> But the program runs well and no error report. I put a "END" as the last
> line, and nothing happens. The program still runs as before and the DOS
> still stops at 14ev. What makes it necessary to have a END in the file?

Who told you that you must have a   END in case.in1 ?

You need a END in case.klist.

                                      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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