[Wien] Different questions

[Peter Blaha]

> I'm using wien2k to study different transition metals.I have a question about
> the
> QTL-B values in some of my calculations. I noticed in checking through the
> *.scf* files
> that I had a small (approx. 1.5) QTL-B value (changed 0.3 by 0.8 in the *.in1
> default
> file because EF= 0.95 - Blaha' suggestion). So I carefully checked to see
> where the bands were, adjusted
> the linearization energies and obtained a  converged calculation. However I
> have high
> values in *.help* file, specially for L=3 (values near 100). The system has
> one Pt atom

A QTL-B value of 1.5 (in scf our output2 file is not very critical and you
can neglect it.

For semicore states (Pt 4f), which are treated mainly by a LO, large
contributions from u-dot are possible and do NOT indicate any problem!!!
Thus you can neglect them in the *help* files. You have to worry only if
large QTL-B (maybe starting at 5)  warnings in output2 or scf2 appear.


                                      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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