[Wien] scf no ghostband,x lapw2 ghost?

[Chur Allen]

Thank Peter and Saeid,
That error occurs when i increase the E-cut from 3.0 to 7.0, maybe that's 
the reason.
  Peter,can you tell me how to claculate the DOS at a low energy?I try to 
decrease the E in case.in1 but without any result.thanks





>
>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
>--------------------------------------------------------------------------
>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: 
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