The ABINIT Users Mailing List ( CLOSED )

["M.T.Storr" <m.t.storr@reading.ac.uk>]

Hi,

I was wondering if anyone could help me with a method to select 
appropriate k-point grids for a system. I have just got hold of the paper 
by Monkhorst and Pack but fear it may be a while before things become 
clear.
I would like to know how to work out a set of k-point grids to try faced 
with a particular system. I am aware that Abinit has an automated procedure 
to 
try some grids, but should one just assume that the grid suggested by 
Abinit is the best one to use, or should one try grids with more k-points 
aswell.
Further to this once one has a grid for a partciluar system how deos one 
work out the actual number of k-points in that grid.
I apologise if this is a somewhat simple question, but I am struggling 
with this concept at the moment.

Thanks

Mark

-- 
Mark T. Storr
Research Fellow
School of Chemistry
University of Reading
PO Box 224
Whiteknights
Reading
Berkshire
RG6 6AD
Tel: +44 (0)118 9875123 Ext. 7415
E-mail: M.T.Storr@reading.ac.uk