I wanted to do a scf calculation (WITH spin-orbit interaction) in a spin
polarized 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
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)
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?
Wien mailing list
SEARCH the MAILING-LIST at: