[Wien] Order of equivalent positions in case.struct

[Peter Blaha]

Of course you can edit the struct file and exchange the order of 
equivalent positions.

Am 29.08.2024 um 13:41 schrieb pluto via Wien:
> 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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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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