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missing k-point in _EIG file


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  • From: Steven Homolya <steven.homolya@sci.monash.edu.au>
  • To: forum@abinit.org
  • Subject: missing k-point in _EIG file
  • Date: Sun, 14 Aug 2005 12:48:43 +1000

I have generated an eigenvalue file (using iscf=-2, kptopt=3, prteig=1, prtvol=2) over all k-points on a 24x24x24 mesh, with zero shifts. The reduced coordinates for the k mesh points are

kx = (ix+0.5)/24
ky = (iy+0.5)/24
kz = (iz+0.5)/24

with ix, iy, iz = -12, -11, ..., 0, ..., 10, 11.

The strange thing is that the *_EIG file produced has eigenvalues for all these k points except one:

k = (0.1042, 0.1042, 0.0208), i.e., (ix, iy, iz) = (2, 2, 0) is missing!

Does anyone have an idea what happened to this k point?

Cheers,
Steve

--
Steven Homolya
School of Physics
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3646
Fax: +61 3 9905 3637



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