[Wannier] plot of Wannier functions in the presence of spin-orbit coupling

[Jonathan Yates]

On 3 Feb 2017, at 10:20, Giovanni Cantele <giovanni.cantele at spin.cnr.it> wrote:

> Dear developers,
> 
> in the present version the possibility of plotting Wannier functions in the presence of spin-orbit coupling is not implemented
> (specifically, it is not possible to generate *.unk files with pw2wannier90.x).
> 
> I would like just to know if there is any ongoing work on this, and/or some beta version containing such a feature .

Giovanni,

  I am not aware of anyone working on this. The current list of project known to the developers is at
   https://github.com/wannier-developers/wannier90/wiki/CurrentDevelEfforts

 It would mean changes to pw2wannier90 and a generalisation of the unk files. You would need to make similar changes to the plotting routines inside wannier90. It should not be too difficult. You do have to make a decision about exactly what you want to plot - remember that the in the presence of spin-orbit coupling your MLWF might be complex valued. I have a memory that the Wien2k interface handles this already, so you might look at what options they provide.

 Yours
   Jonathan





-- 
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/