[Wien] QTL-B value

[Tulika Maitra]

Dear Dr. Cottenier,

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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