[Wien] Using Monkhorst mesh for SCF

[Jorissen Kevin]

You can always define your own k-mesh  instead of using kgen, and make your own .kgen and .list files, or add k-points to case.in1.  You'll find some info about this in the UG, I believe.  It's the same as using a special mesh for bandstructure plotting, only now you change the mesh before and not after SCF.
 
Kgen prepares only one kind of k-meshes (unless you go into the code ... I think it's possible to switch of some sort of correction there which effectively reduces the method to an older, less accurate method ...  But I cannot remember how to do this, and what the result will be).
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Nandan Tandon [mailto:nandan at physics.unipune.ernet.in] 
	Verzonden: vr 6/25/2004 1:47 
	Aan: wien mailing list 
	CC: 
	Onderwerp: [Wien] Using Monkhorst mesh for SCF
	
	



	Can one use the Monkhorst mesh for calculation during the scf cycle?
	If yes, please indicate how it can be done.
	
	Nandan.
	
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	Nandan Tandon
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	Department of Physics,
	University of Pune
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