[Wien] ELNES: ISPLIT=99 and inversion in k

[Jorissen Kevin]

1/ Don't add it.  It is possible that in some cases adding inversion will not alter the results, but in general, you should not.
2/ telnes has only one version.  What you are seeing, is just the way wien works : it passes the 'complex' switch to all programs.  Those who need it, will recognize it; those who don't need it, will simply ignore it.
3/ Don't mix up the 'complexity' of the crystal and that of the k-mesh.  If wien prompts you to do a complex calculation, always do so.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Bertoni Giovanni [mailto:giovanni at cemes.fr] 
	Verzonden: ma 12/15/2003 8:30 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] ELNES: ISPLIT=99 and inversion in k
	
	

	Dear users,
	I'm solved the problem of errors of ELNES (I hope...)
	it was a problem of the parameters (parameter.inc)
	thanks Kevin...
	I have other simple questions:
	
	-when doing ISPLIT=99 calculation for H (angular) resolved ELNES...
	have I to add or not to add the inversion in k? (what is exactly the
	"full-mesh", has it got NO-k-inversion?) It semms to me that it works in
	both ways...
	
	-second: I think that a -c (complex) calculation doesn't count for
	ELNES, because it takes the real part, isn't? so... (WIEN2k puts x
	telnes -c with w2web, but I think that -c has no meaning...)
	
	-third: can I do a calculation WITHOUT -c option if I do not add
	inversion in k? (by default WIEN2k uses the -c option in dstart when no
	inversion symmetry is present...)
	
	Thank you.
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