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q-point generation


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  • From: Marcel Mohr <marcel@physik.tu-berlin.de>
  • To: forum@abinit.org
  • Subject: q-point generation
  • Date: Tue, 9 Jan 2007 16:33:25 +0100 (CET)

I have a problem regarding response function phonon dispersion calculation for a wurtzite crystal.
I want to use a 443 grid for the q-points.

When I generate the kgrid with 443 and the shifts
0.5 0.5 0.5
0.5 0 0
0 0.5 0
0 0 0.5
abinit transforms it into
kptrlatt 8 0 0 0 8 0 -4 -4 3 .

The calculation runs through, but when i want to merge the ddb's
mrgddb gives an error. (I guess its because the number of kpoints at Gamma is not equal half the number of k-points at the other points?)
Can someone give me a hint on how to generate a good q-point grid?

Thanks
Marcel

________________________________________________________________________
Marcel Mohr Institut für Festkörperphysik, TU Berlin
marcel@physik.tu-berlin.de Sekr. PN 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
FAX: +49-30-314 27705 10623 Berlin



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