2 equivalent points in the rlu grid found

Come here to discuss issues with using the p2y converter from PWscf to Yambo, how to best run PWscf , link with the IOTK library, and so on.

Moderators: andrea.ferretti, Conor Hogan

Forum rules
Before posting, make sure to first read carefully all the detailed steps and suggestions given in the main documentation:
https://www.yambo-code.eu/learn/#learn-forum
Post Reply
Laura Caputo
Posts: 88
Joined: Sun Apr 11, 2021 3:02 pm

2 equivalent points in the rlu grid found

Post by Laura Caputo » Thu Jun 24, 2021 8:50 pm

Dear all,

I have been doing some GW calculations on QE+Yambo. On some systems, I have experienced this error in the input step:

<---> [WARNING][RL indx] 2 equivalent points in the rlu grid found
<---> [RL indx] X grid is not uniform. Gamma point only.

I have read on other posts to use non-shifted grids and the force symmorphic set to true. However, I still have this problem. Moreover, when I do the p2y step and try to generate the input with high verbosity, the obtained file is empty or contains just the string 'setup'.
How can I solve it and to what is that related?

Thanks,
Laura
You do not have the required permissions to view the files attached to this post.
Laura Caputo
Ph.D. Student
Université Catholique de Louvain
https://uclouvain.be/fr/repertoires/laura.caputo

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: 2 equivalent points in the rlu grid found

Post by Daniele Varsano » Tue Jun 29, 2021 8:02 am

Dear Laura,

this is due to the fact that yambo sees your k point sampling as non uniform.
You can try to use a different algorithm for the setup of the k point grid, adding in your input file the keyword:
NoDiagSC

if it does not solve the problem, you can try to use a different QE input file choosing an ibrav different from zero.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

Post Reply