[Wannier] Error in Wannier90: kmesh_get: something wrong, found too many nearest neighbours

[Jonathan Yates]

Dear Soumyadeep,

 We’d need to see your win file in order to reproduce this.

 Usually this is caused by an inaccurate cell file. So I think you should check that your cell is correct before taking this further.
Converting it to abc notion gives me:
    a =      7.047207          alpha =   73.598016
    b =      7.055220          beta  =   73.820822
    c =      3.955864          gamma =   32.581161
spglib thinks your input cell has 8 symmetry operations (Fmmm). 
I think the usual structure of BaFe2As2 is I4/mmm with 16 operations. If your cell has accidentally broken the symmetry that can cause issues for the k-mesh routine.

Jonathan


> On 17 Apr 2021, at 05:24, Soumyadeep <soumyadeep at rrcat.gov.in> wrote:
> 
> Dear All,
>   I am facing following error in a Wannier-90 calculation,
>   running wannier90 -pp for Ba22... kmesh_get: something wrong, found too many nearest neighbours
>   Error on node 0: examine the output/error files for details
>   Error condition encountered during test: exit status = 1
>   Aborting
> 
>   As per previous discussions in the mailing list I have changed the parameter "kmesh_tol" from default (10xdefault, 100xdefault, 0.1xdefault,0.01xdefault). But all of these efforts leads to same error message. I have also changed the DFT kmesh from 16x16x16 to 16x16x6, but no improvement. I have attached all the necessary files with the mail.
> 
>   Please help me overcome this error.
> 
> with many thanks and best regards
> Soumyadeep
> -------------------------------------------------------------------
> Soumyadeep Ghosh,
> Senior Research Fellow,
> Homi Bhabha National Institute (HBNI),
> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
> Mob: (+91)9424664553
> User Lab: 0731244-2580
> Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
> -------------------------------------------------------------------<Ba22.wout><Ba22P20_wan.txt><Ba22P20_wan.o183820>_______________________________________________
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