[Wien] Ghost bands & NiO surface

[Stefaan Cottenier]

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
> -----------------------------------------------
> 
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> 


-- 
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