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

[yasuharu_shiraishi at fujifilm.co.jp]

Dear P.Blaha


Thank you very much !

I will try to change my E-parameter in my calculation,
and consult my result and QTL-B !


Yasuharu Shiraishi




                                                                           
             Peter Blaha                                                   
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                                       Re: [Wien] I want to judge whether  
             2006/06/13 22:11          my calculation have ghost band      
                                       or not.                             
                                                                           
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> 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
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Email: blaha at theochem.tuwien.ac.at    WWW:
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