[Wien] tetrahedron BZ integration

[Jorissen Kevin]

Thanks Fred,
 
that's what I suspected.  I want to use the linearization scheme of P. Bloechl like it's used in some places in the wien code.  So I guess the weights I'm looking for are the ones given by kgen (== multiplicity  of the irreducible point) times some factor which is, I think, given in his paper.  
I was just hoping someone has done this before and knows exactly which factor I need.
 
Thanks,
 
Kevin.
 

	-----Original Message----- 
	From: Fred Nastos [mailto:nastos at physics.utoronto.ca] 
	Sent: Mon 5/10/2004 7:11 PM 
	To: wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: Re: [Wien] tetrahedron BZ integration
	
	

	On May 10, 2004 12:52 pm, Jorissen Kevin wrote:
	> suppose one uses kgen to create a BZ mesh and find irreducible points.  The
	> integral of some quantity f(k) over the full BZ can now be approximated by
	> a sum over the irreducible k-points   integral of f = sum (i=1..N)
	> weight(i)  * f(ki).
	>
	> Are the weights which we find in the output of the kgen program these
	> integration weights?  (I know that eg tetra requires something more clever
	> - there the weights will depend of the position of every tetrahedron w.r.t.
	> the fermi surface).  Or are these just numbers that say how many reducible
	> points map onto the irreducible one, while some factors are still missing
	> to get the weight(i) ?
	
	As far as I can tell they are the later.  For a few crystals I have looked at
	the details of the k-grid to see how k-points "map back" to the irreducible
	points, and it seems that the numbers you are asking about indicates
	the number of reducible kpoints corresponding to the symmetry reduced
	k-point.  The actual value for weight(i) will depend on other things like
	what integration routine you are using (linear tetrahedron, quadratic,
	etc...).
	
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