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

[Soumyadeep]

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 <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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