[Wien] not enough precision in lapwso

[Peter Blaha]

> Thank you for your response. But I can not understand what you explain.
> In a non-magnetic case, a Kohn-Sham Hamiltonian
>   should have a time-revers symmetry, thus the Kramers degeneracy is
> held and all states must be doublet or even-hold in the
>   whole Brillouin zone. Does the symmetry break down?

Do you have a case with inversion symmetry ? If yes, you are right, all
states should be at least double degenerate.

If you have inversion, do not use the RLOs (case.inso). I have some
indication that there might be a bug (for more than one atom?) in the RLO
part, but we are not sure and so far I did not find time to fully debug
this problem.



                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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