[Wien] Ghost bands & NiO surface

[L. D. Marks]

Yes, tried that (and not using it).

For reference, the 3p energies I referred to are at about -4.7 & -4.5 Ryd,
at least this is where they should be, roughly.

On Sat, 17 Jul 2004, Stefaan Cottenier wrote:

>
> Did you try the -in1new switch? For a surface, your Fermi energy can
> be very different from the 0.5 Ry to which the default linearization
> energies of 0.3 Ry are tuned. That can occasionally lead to weird
> behaviour.
>
> Stefaan
>
>
> > I'm failing to calculate a NiO surface. It does not seem to matter
> > what
> > mode (GGA, LDA+U, afm...) I'm getting what look like ghost-bands. The
> > most
> > obvious feature that I can see is the Ni 3p which instead of having
> > two
> > levels split by ~0.2Ryd gets split by > 1Ryd. The charges then
> > fluctuate
> > wildly, and the calculation diverges. N.B., this is not an RMT issue
> > -
> > I've tried various options.
> >
> > From the UG, it looks like the way to cure this is with
> > "appropriate"
> > lo's. I'd appreciate suggestions about how to do this (assuming that
> > this
> > is the cause/solution). Any other suggestions welcome; I've pretty
> > much
> > tried everything else I can think of.
> >
> > -----------------------------------------------
> > Laurence Marks
> > Department of Materials Science and Engineering
> > MSE Rm 2036 Cook Hall
> > 2225 N Campus Drive
> > Northwestern University
> > Evanston, IL 60201, USA
> > Tel: (847) 491-3996 Fax: (847) 491-7820
> > mailto:L-marks at northwestern.edu
> > http://www.numis.northwestern.edu
> > -----------------------------------------------
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
> --
> Stefaan Cottenier
> Instituut voor Kern- en Stralingsfysica
> K.U.Leuven
> Celestijnenlaan 200 D
> B-3001 Leuven (Belgium)
>
> tel: + 32 16 32 71 45
> fax: + 32 16 32 79 85
> e-mail: stefaan.cottenier at fys.kuleuven.ac.be
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
-----------------------------------------------