[Wannier] Wrong number of k-points with spin-orbit coupling

[Jonathan Yates]

Eleni,

 The error message from pw2wannier90 is not very helpful. 
 The key point is that if you have a system with spin-orbit coupling - then you cannot globally divide the states into spin-up and spin-down.
 So the keyword  'spin_component = 'up’’ is not valid. Pw2wannier90 should probably be improved to give a more sensible error message in this case.

 The wannier90 keyword ‘spin’ is only used when plotting - so it has no effect on the calculations. (I think I should probably change the code so that if spinors=true, you can’t set the spin variable)

 Jonathan


> On 24 Jan 2018, at 12:29, elchatz at auth.gr wrote:
> 
> Hello,
> 
> I find the wannierization with SOC a bit hard to understand.
> 
> I am able to run pw2wannier90 with the following configuration:
> 
> &inputpp
>  outdir     =  './'
>  prefix     =  '....'
>  seedname   =  '...'
>  write_spn = .true.
>  write_amn  =  .true.
>  write_mmn  =  .true.
> /
> 
> 
> I can plot the band structure with
> 
> spinors = .true.
> spin = up
> 
> in the win file, which comes up a few eV displaced from the DFT one.
> 
> When I try to add the following line in the pw2wan file: 'spin_component = 'up'', I get the following error:
> 
>  Checking info from wannier.nnkp file
>  - Real lattice is ok
>  - Reciprocal lattice is ok
>  Something wrong!
>  numk=          64  iknum=          32
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     Error in routine pw2wannier90 (64):
>     Wrong number of k-points
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>     stopping ...
> 
> 
> with am 8x8x1 k-point mesh both in the DFT and in the Wannier file.
> 
> 
> Is there something I am missing?
> 
> 
> Regards,
> 
> 
> 
> 
> -- 
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elchatz at auth.gr - tel:+30 2310 998109
> 
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