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

[elchatz at auth.gr]

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