[Pw_forum] Symmetry of eigenstates in cluster geometry/single k-point

Ijäs Mari 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?

Best wishes, 

Mari Ijäs

PhD student
Department of Applied Physics
Aalto University School of Science, Helsinki, Finland

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