[Wannier] Reduced unit cell issues

Lex Kemper kemper at qtp.ufl.edu
Wed Oct 8 21:03:27 CEST 2008


Hey everyone,

I'm attempting to calculate the Fermi surface / wannier band structure 
for a body-centered tetragonal system. The bct system is the primitive 
unit cell for one that I've calculated before, which is tetragonal (a =b 
< c). The tetragonal system finishes fine -- I end up with a real 
Hamiltonian. When I try the bct system, it always ends up complex. Any 
suggestions?

Thanks,

Lex Kemper
University of Florida



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