[WIEN] DOS question

[Jorissen Kevin]

	-----Oorspronkelijk bericht----- 
	Van: Peter Blaha [mailto:pblaha at zeus.theochem.tuwien.ac.at] 
	Verzonden: wo 11/5/2003 5:23 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: RE: [WIEN] DOS question
	
	

	> One point may be that the charges in the MT are (I think) derived from the LAPW-representation in A,B and C coefficients, while the DOS is definitely calculated in APW-representation (using 'D' - coefficients).  The change of representation is not 'exact'.
	
	This is NOT true. The partial charges contain the sum of A,B,C coefficients.
	The DOS is "exact" and the analytically integrated DOS
	(as listed in case.outputt) must give identical numbers to case.scf
	(besides of rounding errors, in particular in k-parallel calculations, where
	case.scf2 is a sum of many "truncated" numbers)
	
	                                  P.Blaha

	
	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.

	Kevin.

	 

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