[Wien] band character plotting

Lisa.Siggelkow at lrz.tu-muenchen.de Lisa.Siggelkow at lrz.tu-muenchen.de
Fri Apr 22 19:52:56 CEST 2011


Dear Wien2k users,

I have a quite basic question concerning band character plotting: when
writing the input file of x spaghetti (after running x lapw2 -qtl -band)
in line 11 on can specify jcol. If I have an atom with a changed local
rotation matrix, to which axes do px, py, pz, etc. refer? To the axes of
the global or the local coordinate system?
If they refer to the local coordinate system of the atom: how can i
perform calculations with an unchanged local rotation matrix (for the sake
of better understanding)?

I would appreciate any help on this,

thanks,
Lisa





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