[Wien] Using Monkhorst mesh for SCF

[Jorissen Kevin]

x_lapw learns that the kgen-file is marked as 'old' (i.e., required) for joint (part of the optics package), tetra (for density of states) and nlo_tet (??).  It is marked as 'unknown' (i.e., optional) for lapw2 (valence charge) and lapwdm (density matrix).  So Georg is right : if you don't need DOS or optics, and select another BZ method in case.in2, then you can do without.
Should you require one ... I'm afraid the case.kgen-file is a bit of a mystery to me.  If you really need one, I'll try to help you.
 
Kevin.
PS the old and unknown refer to the file status flags used for opening files in fortran programs, and written in the definition files.
 

	-----Oorspronkelijk bericht----- 
	Van: georg at chem.au.dk [mailto:georg at chem.au.dk] 
	Verzonden: do 7/1/2004 3:46 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: RE: [Wien] Using Monkhorst mesh for SCF
	
	

	I don't think you need to generate a kgen file. The kgen file is only used by
	the tetra BZ integration method and only makes sence for kpoints on a
	tetrahedral mesh (I thhink). You could simply use ROOT sampling or the smearing
	possibilities.
	
	 Georg
	
	
	Quoting Nandan Tandon <nandan at physics.unipune.ernet.in>:
	
	>
	> Dear Kevin,
	>
	> Thank you for your answer. one more detail please.
	> How can the .kgen file be generated from a user defined .klist?? Since for
	> tetra the .kgen file is necessary, i want to know how to generate it for a
	> given k-mesh?
	>
	> Nandan.
	>
	> On Thu, 1 Jul 2004, Jorissen Kevin wrote:
	>
	> > 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.
	> > 
	> >
	>
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	--
	Georg Madsen
	Department of Chemistry
	Aarhus University
	DK-8000 Århus C
	Denmark
	tlf (+45) 89423885
	
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