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How to select qpts in hexagonal structure


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  • From: marcel@physik.tu-berlin.de
  • To: forum@abinit.org
  • Subject: How to select qpts in hexagonal structure
  • Date: Mon, 18 Dec 2006 17:41:13 +0100

I want to do phonon calculations with response function for the DDB,
in a hexagonal structure (#186, hP, P6_3 mc).
I generate the q-grid with a 4x4x3 monkhorst pack grid (non shifted).

Is there an elegant way to find the corresponding kgrid?
The trivial solution 8x8x6 costs too much.

Vice versa, for example, I take a 6x6x4 kgrid shifted by 0 0 0.5.
How can I find suitable q-points, that anadbb can interpolate?
I guess it is ok, to find a grid in the irreducible part of the brillouin
zone.



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