[Wien] not enough precision in lapwso

[akai]

Dear Blaha

Thank you very much. Surly, I define some RLOs in a inso file and my
example systems have inversion symmetry.


>> 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
> ----------------------------------------------------------------------- 
> ---
> 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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