[Wien] scf no ghostband,x lapw2 ghost?

[Peter Blaha]

Yes, your scf calculation is OK !!! (the small qtl-b=3.xx is not really a 
problem).

For the DOS you try to calculyte states at very high energy (nearly 3 Ry), 
and of course the E-linearization is ok ONLY within a certain E-range 
close to the E-parameters, which are usually in the valence band region.

So I would NOT rust a DOS at 3 Ry , but the DOS for the valence+conduction 
bands (up to maybe 0.5-1 Ry above EF) is ok.


>   I did a calculation with well convengence.I noticed that there seemed no
> ghostband:
> the case.scf2 files:
> 
>   QTL-B VALUE .EQ.    3.25782   in Band of energy    0.32888
>    Most likely no ghostbands, but adjust Energy-parameters or use -in1new
> 
> However, in order to see the DOS, I ran  x lapw2 -so -qtl, there seemed
> ghostband:
> 
> QTL-B VALUE .EQ.  989.78183   in Band of energy    2.87483
>    Check for ghostbands or EIGENVALUES BELOW XX messages
>    Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!
> 
> What is that mean? Why it will happen? My first calculation is reasonable ?
> 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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