Dear Prof. Yates,
Thank you very much for your suggestion. I have solved the problem by changing the Wannier-90 kmesh to 12x12x12, initially it was 12x12x10.

Actually, BaFe2As2 has two structures tetragonal (I4/mmm) and orthorhombic (Fmmm) at different temperatures [PRB 78, 020503 (2008)]. I wish to calculate the crystal field splitting in this orthorhombic phase.

with best regards

On 18-04-2021 23:16, Jonathan Yates wrote:
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.


On 17 Apr 2021, at 05:24, Soumyadeep <> 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

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 Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
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