[Wien] How to flip the spins in instgen_lapw

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Fri Jul 6 11:55:43 CEST 2012


> Now I am able to perform as per your suggestions. The idea of
> determining the spin direction is excellent. It means with Xcrysden,
> we cannot check the spin direction. Any idea about other software
> which identifies the spin direction.

This is not a 'problem' of xcrysden, it is a fundamental one: without 
including spin-orbit coupling, you can distinguish between 'up' and 
'down' (or majority/minority, or red/blue, or ...), but these do not 
refer to any absolute direction in space.

If the absolute direction really matters for you (usually it doesn't), 
then either add spin-orbit coupling or use the non-collinear version of 
wien2k (wienncm).

Stefaan


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