[Wien] QTL-B in *.scf vs. *.scf2

[Peter Blaha]

> I have recently managed to converge a calculation, but with warnings
> about the QTL-B value. I am confused about the different values
> reported in case.scf and case.scf2. The values were taken from the
> last cycle in case.scf, and the bottom of case.scf2.
>
> case.scf2: QTL-B VALUE .EQ.    9.67978   !!!!!!
> case.scf :  QTL-B VALUE .EQ.    1.82283   !!!!!!

Did you run any lapw2 after scf ? For instance for QTLs (DOS ??)
Otherwise this is NOT acceptable. Check the "timestamp"  (ls -als) of
those files. At what time have they been created ?

The large QTL-B could be from unoccupied states from a DOS calculation. In
this case this is no problem. When they are from the scf calculation I'd
expect they come from a bad selection of the energy parameters. When you
have real ghostbands in the scf, the scf cycle would most likely crash at
some point.


                                      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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