[Wien] scf no ghostband,x lapw2 ghost?

[Peter Blaha]

Their are two energy cutoffs:
one in case.in1(c), which should be large to get more flexibility for the 
second lapwso step (although a larger E-range increases the cpu time).

There is also in case.inso an E-range, which just determines which states 
are actually calculated. Reduce this cutoff to the usual values (eg. 1.5 
or 2 Ry) and calculated the qtls. That way you should not have ghostbands 
at these high energies, since they should not be present.

> 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:
> > http://info.tuwien.ac.at/theochem/
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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: http://info.tuwien.ac.at/theochem/
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