[Wannier] kmesh_get: something wrong, found too many nearest neighbours

Mostofi, Arash a.mostofi at imperial.ac.uk
Thu Mar 25 16:28:47 CET 2021


Dear Minh
Perhaps there’s a specific reason why you are using different k-point sampling along the b2 and b3 directions, but if you were to use a k-mesh of 8 6 6, for example, instead of 8 8 6, then it should work. 
Best wishes,
Arash
 
— 
Professor Arash Mostofi — www.mostofigroup.org
Director, Thomas Young Centre @Imperial
Imperial College London

> On 25 Mar 2021, at 05:16, Hoang Minh Nguyen Duy <nguyenduyhoangminh at gmail.com> wrote:
> 
> Dear All,
> 
> I am computing the band structure of TaAs with Wannier90 and have encountered the error posted by Jia Chen. I tried reducing the kmesh_tol to 0.0000001 and 0.00000001 but the problem remains.
> My scf and nscf calculations use the lattice vectors corresponding to ibrav=7 (Quantum Espresso).
> If you have any idea where my mistake is, please let me know!
> 
> Kind regards,
> Minh.
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