[Wien] MgO Ghostbands - when do they matter

[Jorissen Kevin]

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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