issue with r_setup file

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, Daniele Varsano

Post Reply
nthiliniek
Posts: 35
Joined: Mon Oct 24, 2022 7:23 pm

issue with r_setup file

Post by nthiliniek » Tue Jun 25, 2024 4:27 pm

Hello,

In the QE input file, I have two types of O atoms labeled as O and Ox. When I analyze the r_setup file, I see that Yambo identifies Ox as "xx". Is it safe to continue the calculation like this?
Here I have attached the report file and the SCF input.

Thanks
Niranji
files.zip
You do not have the required permissions to view the files attached to this post.
Niranji Ekanayake
PhD Candidate
Department of Chemistry
Queen's University
Kingston, ON K7L 3N6
Canada

User avatar
Daniele Varsano
Posts: 4098
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: issue with r_setup file

Post by Daniele Varsano » Tue Jun 25, 2024 6:03 pm

Dear Niranji,

this should not be an issue. Just verify that the number of electrons in the unit cell is correct.
From the report file you have 292 filled bands, which means 584 electrons.
If you are using sg15 Ti pseudo (z_valence electrons=12), it seems ok:
12*24+49*6+2=584

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/

nthiliniek
Posts: 35
Joined: Mon Oct 24, 2022 7:23 pm

Re: issue with r_setup file

Post by nthiliniek » Tue Jun 25, 2024 8:14 pm

Hello Daniele,

Thank you for the quick reply!

Niranji
Niranji Ekanayake
PhD Candidate
Department of Chemistry
Queen's University
Kingston, ON K7L 3N6
Canada

Post Reply