Yambo Community Forum

Dear experts,
My system is monolayer WSe2. When I used a 12*12*1 shifted k-grid, the initialization setup was stopped on the point of building the transferred momenta grid. And when
a Gamma-centered k-grid is chosen, everything is ok.
Noticed that other users have asked the same question as me
http://www.yambo-code.org/forum/viewtopic.php?t=1761,
I uncommented the tag "NoDiagSC" in the input file.
But the problem remains. I uploaded the input and report files. Expect your help!

Best
Will

Dear Xiaowei,
the report is not attached and it will be useful.
Anyway, have you tried to delete the ./SAVE/ndb.kindx and run the setup again using the NoDiagSC flag?

Best,
Daniele

Dear Daniele,
Thanks for your quick reply! I'm sorry that I've forgotten to attach the report file.

Anyway, have you tried to delete the ./SAVE/ndb.kindx and run the setup again using the NoDiagSC flag?

Yes, I did. But it didn't work.

Best
Xiaowei

Dear Xiaowei,
this is the log file and not the report.

Best,
Daniele

I have edited my last post. Please check the attachment files.
Thanks!
Xiaowei

Dear Xiaowei,
in this case, there is not much to do.
It happens that in some cases QE adds some extra k points that make the q grid as non-uniform.
The last try you can do is to delete the database ndb.kindx and try to run the setup with these lines only in input:
i.e. removing all the other keywords in input.

Next, if it fails and you really need a shifted grid you can try to generate a shifted grid having the same q points of the one obtained with the gamma centred sampling. I do not know if this fits your needs.

Here you can find the procedure on how to proceed.

Best,
Daniele

Dear Daniele,
Thanks a lot! The problem remains if I just keep the two tags "setup" & "NodiagSC".
Anyway, I will try the instruction you shared! Hope it works!

Best
Xiaowei