[Wien] Wien2kwannier with SOC (Spin-polarised case)

[Elias Assmann]

On 05/26/2016 02:14 AM, Guanxiong Qu wrote:
> I successfully projected the orbit following your suggestion. 
> However, I was a little confused that I didn’t turn on the “Spinnor” 
> option in the Case.win file.

All the ‘spinors’ option does is set the number of electrons per state
to 1 rather than 2 (W90 UG 2.4.8).  I am not sure where exactly that
setting becomes relevant; in some of the postprocessing tools, I am
sure.  For the Wannier projection itself, the occupation is
irrelevant.

> Why didn`t I need to turn on the Spinor option in Wien2kwannier?

Let me emphasize that ‘spinors’ is an option of Wannier90 (in the
‘.win’ file, as you said) and has no effect on wien2wannier itself.

> As was said in wannier tutorial, the wannier function should be 
> spinors, when projecting spin-orbit coupled orbits.  Further,
> without case.spn file (companied with spinors projection), I can not
> plot the band structure in spin colors.

We do not have ‘.spn’ files in Wien2k (yet), so spinor projections,
spin-projected band structure, an so on are out of reach for now.
However, I think it would not be too hard to construct it.  For the
record, this is a separate issue from the ‘spinors’ option.


	Elias

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