On Jan 16, 2009, at 3:33 PM, Ian D. Hosein wrote:
I'm trying now to determine the k-points I would have to
interpolate.
For example, I know I would have the interpolate points betwen A to
B and B
to C, or G to J or S to M. However, would I also need to interpolate
between, say, E and G or D and K (i..e diagonal across faces and the
like)?
I'm trying to look for general principles to choose all the points
necessary (minimizing redundancies and unneccessary points) for
which to do
calcuations to create my band structure.
In general, you have to look at all the points over the whole
irreducible Brillouin zone, including the interior.
In a symmetric structure, you can show that the boundaries of the IBZ
are at least local extrema of the bands, and because of this the
global extrema tend to occur at the boundaries too, but there is no
guarantee.
When I'm searching for gaps, I usually just look at some more-or-less
randomly selected edges along the boundaries. But if you find a new
structure that you care about, to be thorough you should check the
interior of the IBZ too.
Steven
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