[WIEN] DOS question

[Jorissen Kevin]

	-----Oorspronkelijk bericht----- 
	Van: Peter Blaha [mailto:pblaha at zeus.theochem.tuwien.ac.at] 
	Verzonden: do 11/6/2003 8:41 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [WIEN] DOS question
	
	
	
	
	
	A common mistake which could eplain some of your "integration" problems:
	
	Suppose you have a SC-state from -1.2 to -0.9 Ry.
	
	In case.int you specify the energy grid:    -1., 1.5, 0.003
	
	Thus you start with your DOS right in the middle of that SC band. Of course
	in that case you get a "non-integer" integral and also the number of
	electrons up to EF is not what you expect (and some odd fractional number).
	
	                                      P.Blaha
	

	 

	I'm not THAT stupid.  But I'll look again at those numbers I got some time ago, and try to find out my mistake.

	Kevin.

	 

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