[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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