Yambo for non-symmorphic crystals

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Ektesarkhes
Posts: 2
Joined: Thu Mar 03, 2022 9:14 am

Yambo for non-symmorphic crystals

Post by Ektesarkhes » Fri Mar 11, 2022 1:34 pm

Dear All,

Please excuse me, if this question is redundant or silly - I'm relatively new to first principle calculations and especially to yambo.

What are the implications of including force_symmorphic=.true. clause in quantum espresso calculations, if they're performed for a system with non-symmorphic symmetries? As I understand this line is essential for yambo.

As far as I understand after searching the forum, the clause shouldn't have any bearings on calculated physical properites and is purely technical, but I wanted to make sure.

What about the performance issues? Does the inclusion of such a clause lead to reduced calculation speed?

Thank you for your attention.
Jurijs Grecenkovs
Institute of Solid State Physics
University of Latvia

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Yambo for non-symmorphic crystals

Post by Daniele Varsano » Mon Mar 14, 2022 2:19 pm

Dear Ektesarkhes,

please sign your post with your name and affiliation, this is a rule of the forum, and you can do once for all by filing your signature in your user profile.

Yambo cannot deal non-symmorphic symmetries and that's the reason why that keyword is needed in the QE calculation.
Sure, there is not any issue regarding physical properties, simply that symmetries are not taken into account.

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/

Ektesarkhes
Posts: 2
Joined: Thu Mar 03, 2022 9:14 am

Re: Yambo for non-symmorphic crystals

Post by Ektesarkhes » Mon Mar 14, 2022 2:37 pm

Thank you!
Jurijs Grecenkovs
Institute of Solid State Physics
University of Latvia

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