[Wien] MgO Ghostbands - when do they matter

[L. D. Marks]

I found the solution for this particular case, and it is slightly
at odds with the UG (although there is a minor mention for TiO2
on p153). It was to use a larger RMT for MgO (1.9) and a smaller
one for O (1.6).

On Tue, 18 Nov 2003, Jorissen Kevin wrote:

> Did you follow advice posted recently (a few times, even) and allow for the linearization energies in case.in1 to adapt themselves (either by using the in1new key or by adapting them manually)?
>
> Kevin.
>
>
> 	-----Oorspronkelijk bericht-----
> 	Van: L. D. Marks [mailto:ldm at risc4.numis.nwu.edu]
> 	Verzonden: ma 11/17/2003 9:28
> 	Aan: wien at zeus.theochem.tuwien.ac.at
> 	CC:
> 	Onderwerp: [Wien] MgO Ghostbands - when do they matter
>
>
>
> 	I am trying to run a set of calculations varying the
> 	lattice parameter of MgO by -10 to +30%. I keep running
> 	into ghostbands, with a QTL of around 1. At what level
> 	does this matter. If anyone can suggest specific strategies
> 	to try (not RKMAX, GMAX or the # of LM) I would be interested,
> 	particularly if they are general.
>
>
> 	-----------------------------------------------
> 	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:ldm at risc4.numis.northwestern.edu
> 	http://www.numis.northwestern.edu
> 	Nanocrystallography Workshop, http://ncem.lbl.gov/workshop.htm
> 	-----------------------------------------------
>
>
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>

-----------------------------------------------
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:ldm at risc4.numis.northwestern.edu
http://www.numis.northwestern.edu
Nanocrystallography Workshop, http://ncem.lbl.gov/workshop.htm
-----------------------------------------------