[Wien] I want to judge whether my calculation have ghost band or not.

[Peter Blaha]

> The value of QTL-B in my calculation is about 5.0 percent(less than 10
> percent) !
> So I think that my calculation do not have ghost band !
> Is it OK ?

It is (most likely) no ghostband, but QTL-B of 5 % means that your solution
is NOT of the highest possible accuracy. 
Most likely you need to change some E-parameter in case.in1 (or use
-in1new option). 
In any case, at least the more recent WIEN2k versions clearly tell you, for
which atom and angular momentum the inaccuracy occurs.


> 
> 
> And about wave function and its differential coefficient, I will consult my
> result from now on !
> Thank you !!
> 
> 
> Yasuharu Shiraishi
> 
> 
> 
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                                      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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