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GW band structure
Posted: Mon Jan 24, 2022 11:29 pm
by lamia
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
Re: GW band structure
Posted: Tue Jan 25, 2022 9:32 am
by Daniele Varsano
Dear Taouil,
can you post output of the band structure calculation, report of the GW calculation and ypp input?
Best,
Daniele
Re: GW band structure
Posted: Tue Jan 25, 2022 10:40 am
by lamia
Dear Daniele,
Thank you for your reply.
You will find the files in the attachment.
best,
Lamia
Re: GW band structure
Posted: Tue Jan 25, 2022 10:45 am
by Daniele Varsano
Dear Lamia,
you can try to use the BOLTZ algorithm for interpolation:
INTERP_mode= "BOLTZ"
this should perform better than NN
Best,
Daniele
Re: GW band structure
Posted: Tue Jan 25, 2022 12:13 pm
by lamia
Dear Daniele,
The band structure doesn't change even I've changed the parameter.
Re: GW band structure
Posted: Tue Jan 25, 2022 12:36 pm
by Daniele Varsano
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