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
Soumyadeep
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.
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
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