[Wien] Question regarding wien2wannier for wannier.spn file

[Elias Assmann]

On 03/17/2016 02:54 PM, Santu Baidya wrote:
> There is module kpath to plot the energy bands coloured by the 
> expectation value of the spin along [001]:
> 
> " Error: Problem opening input file wannier.spn Error on node 0:
> examine the output/error files for details"
> 
> Can anyone please help me to overcome this problem. Does
> wien2wannier support spin as a function of k vector information to
> write?

Short answer: no.

In general, the new postw90 offers quite a lot of functionality that,
unfortunately, wien2wannier/Wien2k does not support.

As for case.spn specifically, the Wannier90 user's guide tells me:

  write_spn – Set to .true. to write out the matrix elements of S
between Bloch states (non-collinear spin calculation only).

I am not sure I understand why that would be useful only for a
non-collinear calculation.  I do not think that Wien2k provides this
data directly, but it seems like it should be doable (with SOC, of
course).


	Elias

-- 
Elias Assmann

Wien2Wannier: maximally localized Wannier functions
              from linearized augmented plane waves

<http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/>

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