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
GW band structure
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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lamia
- Posts: 68
- Joined: Mon Dec 05, 2016 5:09 pm
GW band structure
Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco
University of Mohammed V
Faculty of science - Rabat
Morocco
-
Daniele Varsano
- Posts: 4213
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: GW band structure
Dear Taouil,
can you post output of the band structure calculation, report of the GW calculation and ypp input?
Best,
Daniele
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/
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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lamia
- Posts: 68
- Joined: Mon Dec 05, 2016 5:09 pm
Re: GW band structure
Dear Daniele,
Thank you for your reply.
You will find the files in the attachment.
best,
Lamia
Thank you for your reply.
You will find the files in the attachment.
best,
Lamia
You do not have the required permissions to view the files attached to this post.
Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco
University of Mohammed V
Faculty of science - Rabat
Morocco
-
Daniele Varsano
- Posts: 4213
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: GW band structure
Dear Lamia,
you can try to use the BOLTZ algorithm for interpolation:
INTERP_mode= "BOLTZ"
this should perform better than NN
Best,
Daniele
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/
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
Dear Daniele,
The band structure doesn't change even I've changed the parameter.
The band structure doesn't change even I've changed the parameter.
You do not have the required permissions to view the files attached to this post.
Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco
University of Mohammed V
Faculty of science - Rabat
Morocco
-
Daniele Varsano
- Posts: 4213
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: GW band structure
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
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/
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/