The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@dal.ca>]

If you make a run with prtkpt set to 1, rather than actually doing the 
calculation it will set up a variety of kptrlatt's consistent with your input 
structure, and also give you some information about which ones have the best 
k-space coverage for a given kptrlen value. When I do this I usually set up 
the kpt part of the input file like this:

kptopt 1
kptrlen 40 # have to do convergence checks on this, for insulators often 40 
or 
50 is good, 80 gives very high precision
prtkpt 1

then look at the output file and it will give lots of possible kptrlatt 
meshes.



On Wednesday 21 May 2008 08:39, Hossein Rahnama wrote:
> Dear Abinit users,
>   I would like to do Rf1 calculations for a Bcc lattice. I need to obtain 
> Kptrlatt (k-point grid ) for this structure. Please if it would be possible
> for you let me know ,how to define this parameter? I appreciate in
> advanced,
> Rahnama
>
>
>
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-- 
Josef W. Zwanziger
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dept. of Chemistry and Inst. for Research in Materials
Dalhousie University
Halifax B3H 4J3 Canada
+1 (902) 494-1960
jzwanzig@dal.ca
http://jwz.chem.dal.ca

On sabbatical January-July 2008
Max Planck Institute for Polymer Research
Mainz, Germany