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

[Fecher, Gerhard]

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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von "Niedermayr, Arthur" [a.niedermayr at protonmail.com]
Gesendet: Mittwoch, 30. November 2016 14:04
An: wien at 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