[Pw_forum] Symmetry of eigenstates in cluster geometry/single k-point
mari.ijas at aalto.fi
Thu Jan 17 09:09:12 CET 2013
Dear QE users,
my apologies if this question has already been addressed, I wasn't able to find anything relevant in the archives.
Namely, I'm calculating a clusterlike system, using obviously periodic boundary conditions and a single k-point (specified explicitly as a k-point grid instead of using the keyword gamma to ensure compatibility with other post-processing steps). In a continuum systems, I've used bands.x (lsym = .true.) to find out the symmetry of each wavefunction/eigenstate but it appears that the case with a single k-point is not supported.
My question is thus, is the information on the irreducible representation of the eigenstates known during a normal scf/bands run, and if yes, where should I modify the code (and possibly also how) in order to most easily print them out?
Department of Applied Physics
Aalto University School of Science, Helsinki, Finland
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