[Wannier] Errors when using wannier90 interface with VASP

[Jonathan Yates]

Dear Guotao,

Did you try what the error message from wannier90 suggested, and increase search_shells? Depending on the dimensions of your until cell you might need to make it fairly large. Note that in the most recent release the default value is 36, not 12 (as in version 2)

If that doesn’t fix the issue you should post your input file.

Jonathan

> On 6 Oct 2021, at 07:39, 邱 国涛 <maxqgt111 at gmail.com> wrote:
> 
> Dear wannier-lists,
>  
> I am currently using VASP with wannier90 to build wannier function for a nanoribbon structures. However, some errors occurs during the process.
>  
> At the beginning I used K-mesh equals to 1 8 1 and the *.wout file shows the error like:
>  
> Unable to satisfy B1 with any of the first  12 shells  
> Your cell might be very long, or you may have an irregular MP grid  
> Try increasing the parameter search_shells in the win file (default=12)
>  
> I googled it and someone told me to set kmesh_tol=0.00001 but the error exist still.
>  
> Then I try to decrease my k-mesh to 1 5 1 and the process has successfully carried out but with very poor converge quality like this:
>  
> WF centre and spread  126  ( -4.798235,-12.074878,  8.737732 )   242.32368440
> WF centre and spread  127  ( -4.799080,-12.078331,  8.738805 )   242.43889057
> WF centre and spread  128  ( -4.798520,-12.067943,  8.739090 )   242.40374260
> WF centre and spread  129  ( -4.799015,-12.078600,  8.738088 )   242.37103635
> WF centre and spread  130  ( -4.798828,-12.068568,  8.738568 )   242.40592147
>  
> Can someone tell me how to fix these problems and build the wannier function with good quality?
>  
> Thank you very much.
>  
> Best,
> Guotao Qiu
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