[Wannier] overlaps seedname.nnkp are not generated

[Giovanni Pizzi]

Dear Zeina,
difficult to give an answer without looking at the .win input file. If you need more help, you will need to post it too.

One possible think to check: did you properly specify the kpoints, with the correct points and using enough digits? Are the points compatible with the mp_grid value? Did you use the kmesh.pl script to generate them?

Best,
Giovanni

P.S.: Please, remember to add your affiliation at the end of your emails.

--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124




On 13 Jan 2015, at 20:58, Zeina Al-Dolami wrote:

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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