forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- 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.
- How to select qpts in hexagonal structure, marcel, 12/18/2006
- Re: [abinit-forum] How to select qpts in hexagonal structure, marcel, 12/19/2006
Archive powered by MHonArc 2.6.16.