To avoid this behavior (which, I believe, is a bug) and DO NOT assume inversion if it does not exist in the structure I do the following: AFTER initso_lapw I copy original structure with the proper symmetry to the one which is used in k generation $ cp *.struct *.ksym After this, rerun the k generation by $ x kgen -so and then proceed as usual.
Sincerely. Mikhail. > >Hello wienusers, > > >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 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? > > >Best regards >Arthur Niedermayr >_______________________________________________ >Wien mailing list >Wien@zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >SEARCH the MAILING-LIST at: >http://firstname.lastname@example.org/index.html
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html