[Wannier] overlaps seedname.nnkp are not generated

Zeina Al-Dolami zaldolam at email.uark.edu
Tue Jan 13 20:58:48 CET 2015


Dear wannier's owners and developers,
I have posted one question earlier, but I have not heard any response about
it. My question is that I have run wannier90.x -pp to generate the overlaps
seedname.nnkp before running pw2wannier90.x. However, they are not
generated. I have found the below message

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)

 Exiting.......
 kmesh_get_automatic

 I have looked for similar cases in the mailing list and found one
suggestion to set kmesh_tol=0.00001 by Dr Jonathan Yate. Do I need to add
this command to my seedname.win file? I did add it to my seedname.win file,
but I got the same error message. I also tried to reduce the number of
kponits chosen if this was the reason, but I still have the same problem.
Would you please help me with it? I will appreciate any feedback as I feel
that I miss something. Many thanks in advance

I appreciate your time
Zeina
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