[Wien] k-point sampling

[Jorissen Kevin]

Kgen may indeed change your lattice.  Check out SRC_kgen/bravai.f to get an idea of what it's doing in your case.
 
Kevin.
 
-----Oorspronkelijk bericht----- 
Van: L. D. Marks [mailto:L-marks at northwestern.edu] 
Verzonden: za 6/26/2004 3:17 
Aan: Wien at zeus.theochem.tuwien.ac.at 
CC: 
Onderwerp: [Wien] k-point sampling



	I'm trying to do a couple of calculations where I want to keep consistency
	between the k-points. One is in P2/m (#10), the other in B2/m (#12). In
	P2/m the grid generated by kgen is a rectangle; in B2/m it is a triangle.
	I must be missing something; in B2/m is the grid in terms of the primitive
	cell or what?
	
	-----------------------------------------------
	Laurence Marks
	Department of Materials Science and Engineering
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	2225 N Campus Drive
	Northwestern University
	Evanston, IL 60201, USA
	Tel: (847) 491-3996 Fax: (847) 491-7820
	mailto:L-marks at northwestern.edu
	http://www.numis.northwestern.edu
	-----------------------------------------------
	
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