[Wien] Order of equivalent positions in case.struct
pluto
pluto at physics.ucdavis.edu
Thu Aug 29 13:41:15 CEST 2024
Dear Prof. Blaha, dear All,
WIEN2k automatically detects equivalent positions (from symmetries) to
allow faster calculations. In the slab geometry typically there are (at
least) two equivalent positions, at the top and at the bottom of the
slab.
QTL is able to provide band characters for the first of the equivalent
positions. This is very convenient because one can check e.g.
spin-polarization of Rashba-type surface states without disconnecting
the atoms (which would be expensive). Regular x lapw2 -band will average
over the equivalent positions, therefore typically canceling any "hidden
spin polarization".
However, WIEN2k choses the first equivalent position automatically. This
means that sometimes it can be at the top of the slab, and sometimes at
the bottom of the slab (say surface layer is at the top and subsurface
layer at the bottom of the slab).
Is there a way to control which positions is the first equivalent
position? Can I manually edit case.struct file and change the order of
the equivalent positions?
Best,
Lukasz
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