GW band structure

Run-time issues concerning Yambo that are not covered in the above forums.

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lamia
Posts: 68
Joined: Mon Dec 05, 2016 5:09 pm

GW band structure

Post by lamia » Mon Jan 24, 2022 11:29 pm

Dear developers,
I've tried to plot the band structure from GW calculation but the quality of the bands is not good. Which parameter in GW is responsible for the quality of the bands?
best
Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: GW band structure

Post by Daniele Varsano » Tue Jan 25, 2022 9:32 am

Dear Taouil,
can you post output of the band structure calculation, report of the GW calculation and ypp input?

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/

lamia
Posts: 68
Joined: Mon Dec 05, 2016 5:09 pm

Re: GW band structure

Post by lamia » Tue Jan 25, 2022 10:40 am

Dear Daniele,

Thank you for your reply.
You will find the files in the attachment.

best,
Lamia
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Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: GW band structure

Post by Daniele Varsano » Tue Jan 25, 2022 10:45 am

Dear Lamia,

you can try to use the BOLTZ algorithm for interpolation:
INTERP_mode= "BOLTZ"
this should perform better than NN

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/

lamia
Posts: 68
Joined: Mon Dec 05, 2016 5:09 pm

Re: GW band structure

Post by lamia » Tue Jan 25, 2022 12:13 pm

Dear Daniele,

The band structure doesn't change even I've changed the parameter.
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Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco

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

Re: GW band structure

Post by Daniele Varsano » Tue Jan 25, 2022 12:36 pm

Dear Lamia,

sorry but it is hard to understand what is going wrong without details.
Check if the calculated GW energies are well reproduced in the band structure.
Then you can see if the problem are the GW calculated values or the interpolation. Maybe this can be improved calculating more points or
you can go for a wannier interpolation as described here:
viewtopic.php?f=9&t=1661&p=11005&hilit=wannier#p11005

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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