Wierd Automatically generated KPOINT

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darby · #1 Post by **darby** » Thu Sep 14, 2006 10:21 pm

I'm working with a double-wide GaAs 2x4 (i.e. 2 standard 2x4 unit cells) slab and found that when trying to generate a 2 2 1 Monkhorst-Pack k-mesh if gives me only one, non-Gamma point with a weight of 4 (0.25 0.25 0.00 4). This seems a bit odd to me, anyone know why it does this?

#2 Post by **admin** » Mon Sep 18, 2006 2:21 pm

if you use the full symmetry package, only the irreducible part of the
BZ is projected out form the total BZ.
I suggest to use an odd k-mesh or a higher k-mesh grid