Dear wien2k community, I do not fully understand the way kgen (and code in general) treats the structures without inversion. For standard GaAs structure, spacegroup #216, without inversion, when I do calculations WITH spin-orbit, the kgen $ x kgen -so still informs that """ GaAs.ksym not present, using GaAs.struct because inversion is present 24 symmetry operations without inversion inversion added (non-spinpolarized non-so calculation) """ In fact, there is no inversion center in the system (and code is aware of that) and there is spin-orbit, so the states k and -k are not the same (Indeed, they are still connected by the time inversion, but technically it is different from spacial inversion).
The manual is a bit cryptic about this part: It tells that the symmetry is lowered only if the magnetic field is switched on, in which case one should use symmetso. Does this mean that "under the hood" the code behaves correctly and in fact uses time inversion and not spacial inversion or I should trick it into removing the inversion from the symmetry if I do care about correct description of properties which come from the lack of inversion center? Thank you in advance. Sincerely, Mikhail Nestoklon
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