Non-Uniform K-grid

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

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Bruno
Posts: 72
Joined: Tue Dec 08, 2020 11:16 am

Non-Uniform K-grid

Post by Bruno » Wed Oct 27, 2021 1:00 pm

Hello,

I've recently noticed some discussions around the forum regarding a yambo flag called "NoDiagSC". I'm not sure if I understood correctly its meaning, but does it allows one to perform GW and/or BSE calculation on non-uniform k-grids? Thank you in advance.

ps. I think this post is on the wrong part of the forum, so sorry about that.

Regards,
MSc. Bruno Cucco
PhD Candidate
CNRS Institut des Sciences Chimiques de Rennes, France
Université de Rennes 1
https://iscr.univ-rennes1.fr
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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Non-Uniform K-grid

Post by Daniele Varsano » Wed Oct 27, 2021 1:16 pm

Dear Bruno,
NoDiagSC is used to make the setup of the k point grid, especially useful for non diagonal cells solving (hopefully) the problem of non recognizing the k grid as uniform from the standard algorithm. GW/BSE calculations on non uniform grid is not allowed.

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/
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Bruno
Posts: 72
Joined: Tue Dec 08, 2020 11:16 am

Re: Non-Uniform K-grid

Post by Bruno » Wed Oct 27, 2021 1:26 pm

Dear Daniele,

Thank you for the fast reply. It's nice to know.

Regards,
MSc. Bruno Cucco
PhD Candidate
CNRS Institut des Sciences Chimiques de Rennes, France
Université de Rennes 1
https://iscr.univ-rennes1.fr
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