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 <soumyad...@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: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in
> -------------------------------------------------------------------<Ba22.wout><Ba22P20_wan.txt><Ba22P20_wan.o183820>_______________________________________________
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