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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