[Wien] QTL-B value

[Stefaan Cottenier]

There is never a problem if this increased QTL-B is not present in the
last iterations. 

Stefaan

> Thank you very much for your reply and the information.
> I went through the wien mailing list arxiv but still
> have some doubts about the ghostbands in my calculation.
> 
> In my case the QTL-B value of 1.05 appears only in the 7th scf
> cycle and then disappears for all the remaining cycles.
> The scf calculation converges to a charge distance < 0.0001
> in 22nd cycle.
> 
> Does it mean that the ghost band has disappeared and I can rely
> on the calculation?
> 
> I have used LAPW as a basis set for d-states and APW+lo
> for s and p states.
> 
> Thanking you for your reply.
> 
> Yours sincerely
> Tulika Maitra
> 
> 
> On Sat, 3 Sep 2005, Stefaan Cottenier wrote:
> 
> >> I have found in my calculation a QTL-B value of 1.05,
> >> which appears at the charge distance of 0.09 and it
> >> doesn't appear again.
> >>
> >> Does it mean that the ghost bands have disappeared
> >> and the calculation is still reliable ?
> >
> > As you can find numerous times in the archive of this mailing
> list:
> > occasional appearances of small QTL-B values (< 3) are absolutely
> > harmless if you use APW+lo (the default).
> >
> > Stefaan
> >
> >
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> >
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> 


-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
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B-3001 Leuven (Belgium)

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