[WIEN] DOS question

[Jorissen Kevin]

Okay, I see my error now.  So the only thing containing Dlm-like stuff is the xqtl-matrix.  Plotting the DOS constructed from the 'Dlm' coefficients together with the (exact) A,B,C DOS that you discuss below, there are indeed some differences (though quite small).  Everything seems to be clear now.
I apologize in case I confused anyone apart from myself :-)
Kevin.
 
PS I will look again at those crazy numbers I posted a few days ago, and 'hope' to find some mistake in what I did there.
 

	-----Oorspronkelijk bericht----- 
	Van: Peter Blaha [mailto:pblaha at zeus.theochem.tuwien.ac.at] 
	Verzonden: do 11/6/2003 2:40 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: RE: [WIEN] DOS question
	
	

	>       So partial charges are from A,B,C, like I thought.  But for DOS, we change to : psi(r) = Dlm U(r)  instead of psi(r) = Alm u1(r) + Blm u2(r) + Clm u3(r), right?  Shouldn't the Dlm be r-dependent in general, and isn't this neglected (or rather, averaged out)?  That's what I was thinking of.
	
	For the DOS we are using partial charges!!! q_lm, and those q_lm are from
	int( psi^2 ), with psi=alm.u + blm.u-dot + clm.u2
	Thus this is exact.
	
	What you are refering to is the calculation of TELNES. Here we need for
	some matrix elements the wavefunctions (not the density!) and here
	we are rewriting this in terms of   psi(r)= D_lm U(r,E). This is an
	approximation.
	
	Regards
	                                      P.Blaha
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	Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
	Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
	Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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