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

[Giovanni Cantele]

write_unk is needed when you want to plot the wannier functions (so to draw three dimensional contour plots of the wannier functions). However, the writing of the needed files is NOT implemented for non collinear calculations, as yours, so you just set write_unk = .false. in the pw2wannier.x input and it should work.

Giovanni

> On 29 Oct 2015, at 12:13, Kenan Song <kenan.song at icn.cat> 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.
> 
> Would anyone give me any suggestions on how to sort out this problem? Thanks a lot in advance.
> 
> Kind regards,
> 
> Kenan Song
> <3QLBi2Se3.nscf.in><3QLBi2Se3.nscf.out><3QLBi2Se3.pw2wan.in><3QLBi2Se3.pw2wan.out><CRASH><Screenshot from 2015-10-29 120410.png><3QLBi2Se3.win>_______________________________________________
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