[Pw_forum] spinpolarized wannier90 calculations

[Gabriele Sclauzero]

Dear Felix,

Jan Felix Binder wrote:
> Hello,
> is it still possible to calculate Wannier functions for spin polarized 
> systems?

If it was not implemented I think that the code should give some kind of warning.

> I ask, because the examples for the this cases are removed from the QE 
> 4.1.2 package.

There is an example in the examples/WAN90_example folder, however it is for a spin 
unpolarized system (diamond).
I modified the example to force the code to use spin polarization (of course a magnetic 
pure diamond makes no sense, I suppose, but it was only for testing purpose...): for me it 
works in version 4.1, it should work also with 4.1.2 which contains only patches to that 
version.

> 
> I also tried to calculate for this case and get an unspecified error 
> message during the pw2wannier.x run.
>   Spin CASE ( up )
> 
>   Wannier mode is: standalone
> 
>   -----------------
>   *** Reading nnkp
>   -----------------
> 
>   Checking info from wannier.nnkp file
> 
>   - Real lattice is ok
>   - Reciprocal lattice is ok
>   Something wrong!
>   numk=           1  iknum=           0

Have you specified spin_component='up' (or spin_component='down' in the inputpp namelist)?
Technically, the spin polarization is implemented by doubling the number of k-points, 
hence the pw2wannier code needs to know if only half of the k-points needs to be processed 
at a time (this is th case in spin-polarized calculations).

If the problem persist or it is present in 4.1.2 and not in 4.1, please attach some sample 
input file which generates such kind of problem.


Cheers from Miramare,

GS

> 
> Thanks a lot
> 
> Felix Binder
> EPFL (Lausanne)
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