Re: [Wien] Empty orbital band character in case.qtl

With spin-orbit coupling you have 2D degenerate eigenstates. This means you have 2 solutions with the same eigenvalue and as you may recall, any linear combination of 2 such solutions are again a solution. Thus the eigensolver forms 2 "arbitrary" wavefunctions, only obeying the above

Re: [Wien] strange(?) LOPW - Error

Thank you Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg -

Re: [Wien] strange(?) LOPW - Error

I crosschecked lopw.f again. It has a remark about an "experimental check", that not only the Overlap matrix elements including phase factors are orthogonal, but already the K-vectors are not linear dependent. The latter is a much faster check, but maybe too restrictive. When I remove this

Re: [Wien] strange(?) LOPW - Error

Dear Gerhard, This is (at least for me) a well known behavior. We attach to each local orbital a fictitious plane wave with a k-vector K. In addition we require that LOs are orthogonal to each other and this requirement becomes a problem if you have many equivalent atoms (8 Ga in your case)