the easiest way is to use w2web use your calculation without SO and then go to the point initso_lapw in UTILS and follow it step by step it will determine the new symmetry for the spinpolarised case with SO (x symmetso)
Note that your final symmetry will depend on the direction of the quantisation axis that is given by the line 0. 0. 1. direction of magnetization (lattice vectors) in case.inso created in the first step - Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von "Niedermayr, Arthur" [a.niederm...@protonmail.com] Gesendet: Mittwoch, 30. November 2016 14:04 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry Hello wienusers, 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 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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
