[Wien] Using Monkhorst mesh for SCF

[georg at chem.au.dk]

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