[Wannier] Wrong irdist_ws error

[Jonathan Yates]

On 23 Feb 2018, at 12:21, Mohammed Ghadiyali <m786g at live.co.uk> wrote:

> Dear all,
> 
> I 'm trying to generate wannier centres for single, bi and tri layer graphene, to use willson's loop method to calculate Z2 invariant via wainner tools.
> 
> Hence I 'm including spin orbital coupling, which prohibits plotting of the wannier centres so the way I can check the accuracy is by comparing the band-structures generated by wannier90 and Quantum ESPRESSO.
> 
> For graphene I am able to reproduce the band structure with certain deavations, but for bi and tri layer graphene the calcualtions are failing, gernally with the error: wrong irdist_ws

We have made some improvements to this area of the code since the last release (there is also a new parameter (ws_distance_tol). So you might want to try taking the development version from github to see if that fixes your issue.
 https://github.com/wannier-developers/wannier90
 Note that the development version also plots spinor wave functions (if you also patch pwscf with the version of pw2wannier90.f90 supplied).

 Jonathan