[Wien] Using Monkhorst mesh for SCF

[Nandan Tandon]

Please correct me wherever i am wrong, but i understand the following from
the mails.

The scf cycle can be run on the user defined k-mesh in .klist file with
Gauss/Temp/Root option in .in2 file. For the DOS i can generate a k-mesh
using kgen and then run lapw1 and lapw2 with TETRA option and then
tetra. This should give a correct DOS for the system.

Nandan.

On Thu, 1 Jul 2004, Jorissen Kevin wrote:

> 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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> 	Department of Chemistry
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******************************************************************************
Nandan Tandon
Research Student
Department of Physics,
University of Pune
Pune-411007                             Tel.(O)5692678 ext 426
MAHARASHTRA, INDIA.                     
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