[Wien] core leakage

[Jorissen Kevin]

The atom mentioned below apparently has two core orbitals (i.e., orbitals having eigen energy below the -6.0 Ry or whatever you specified).  So, there are two core electrons, and that's what the '2' refers to.
Of these 2 e charge, 1.972 is contained in the muffin tin radius, which means you miss about 0.027 - that's the fraction of the core charge outside the muffin tin.
These circumstances will lead to orthogonality problems (I think the Singh booklet contains some explanation, should you care for it) and may well  make your calculations worthless.  You need to decrease the core charge leakage by at least a factor of ten (I'd prefer a hundred) before you go to self consistent calculation.
Change the muffin tin radius or the core/valence separation energy.
The users guide and the FAQ pages at www.wien2k.at will help you do this.
 
Kevin.
 
 

	-----Oorspronkelijk bericht----- 
	Van: Travis Sefzik [mailto:tsefzik at chemistry.ohio-state.edu] 
	Verzonden: ma 8/23/2004 7:49 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] core leakage
	
	

	hi,
	
	i am running a calculation on a small organic systems and keep getting
	core leakage messages after i run lstart.  for example, i will get:
	
	
	TOTAL CORE-CHARGE: 2.
	TOTAL CORE-CHARGE INSIDE SPHERE: 1.972.....
	WARNING: 0.02731.... CORE electrons leak out of MT-sphere
	
	
	from my understanding tot. core-ch. > tot. cor-ch. inside sphere.  why
	am i getting this message?
	
	
	thank you,
	travis sefzik
	tsefzik at chemistry.ohio-state.edu
	
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