[Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

[Peter Blaha]

I'm not the absolute expert in this field, so I hope my message is correct:

> I wanted to do a scf calculation (*WITH spin-orbit interaction*) in a
> *spin polarize*d system *WITHOUT inversion symmetry* (space group P213).
> But I have a problem with the symmetry options:
>
> According to the manual
> /<<Depending on the presence of inversion symmetry it will keep
> (inversion is present) or remove the B-type operations.>> (in the
> beginning of chapter 9)/
> there shouldn't be B-type operations, but in the **.ksym* / *.klist
> /**struct_so* file I have a too high symmetry and the B-type symmetry
> operations are still there.

I think that what is written in the manual is wrong. You should NOT 
remove the B-type symmetry operations since spin-orbit does not break 
time-inversion symmetry and these B-symops times time-inversion are 
still valid operations.



> I also don't understand what is meant with this steatment:
>
> /<<If you don’t have inversion symmetry in the original structure, you
> must not “add inversion”in KGEN.>> (chapter 4.5.5)/

This is a correct "hint". Usually, x kgen  will always "add inversion" 
and thus produce an insufficient k-mesh in your case. Therefore you 
should always use    x kgen -so (which will use case.ksym instead of 
case.struct as basis)

>
> _How can I kill the B-type symmetry operations? Is it possible to do
> that via the w2web environment or do I have to edit some ksym or struct
> files manually?_

I don't think you have to do anything ....

>
>
> Best regards
> Arthur Niedermayr
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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