[Wannier] Enquiry about the Error of pw2wannier90.x calculation

[Nicola Marzari]

On 29/10/2015 14:13, Kenan Song wrote:
> Dear All,
>
> I am a new user of wannier90 code. I am currently doing the
> non-collinear band structure calculation of a slab model of Bi2Se3
> system by QUANTUM ESPRESSO and I want to get wannierisation for the band
> structure.
>
> I ran the command $ mpirun -np 14 pw2wannier90.x < 3QLBi2Se3.pw2wan.in >
> 3QLBi2Se3.pw2wan.out & but after a while, the calculation failed and
> CRASH file gave information that from pw2wannier90 : error #         1
> write_unk not implemented with ncls. I am not sure why I have this error
> message. I take a snapshot of my screen and upload it with other files
> into the attachment.


Dear Kenan,

I have never used the non-collinear code myself, but the error message
seems crystal clear - what is there to understand more?

If anything, write_unk is only for graphical purposes, so you
do not need to write the unk.

				nicola


-- 
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project