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

[Peter Blaha]

> I want to judge whether my calculation have ghost band or not.

Check your case.scf file. If there are no "QTL-B" errors or warnings,
you definitely have no ghost-bands.

You can use the LAPW basisset and lapw7 for getting the wavefunction of
individual states. However, remember this is a bloch-function, i.e. a 
complex object, which might not even have periodicity of the lattice.

I prefer to look at the charge density of individual states.

> 
> 
> So I want to know the wave function and energy differential coefficient of
> the wave function at boundary of Muffine-tin Radius.
> And I want to compare plus or minus sign of two values(wave function and
> energy differential coefficient of the wave function) .
> 
> 
> But I do not know where these values are written after calculation !
> So please teach me the file name which these values are written  !
> 
> 
> Best regards.
> 
> 
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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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