Dear Dr. Daniele
Thanks a lot. Sorry for my carelessness. I will contine my studies with yambo code.
I wish you a happy life.
The imaginary part of the absorption spectrum exceeds 100 within GW+BSE level.
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
-
Luo Yan
- Posts: 31
- Joined: Fri Jun 18, 2021 10:10 am
- Location: Chengdu
Re: The imaginary part of the absorption spectrum exceeds 100 within GW+BSE level.
Luo Yan
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China
-
Daniele Varsano
- Posts: 4002
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: The imaginary part of the absorption spectrum exceeds 100 within GW+BSE level.
Dear Luo,
that's normal, in particular when starting using the code. There are many variable to take into account, we are trying to simplify the input structure but this is not an easy task.
Enjoy with Yambo and do not hesitate to write into the forum if you need help on the code usage or something is not clear.
Best,
Daniele
that's normal, in particular when starting using the code. There are many variable to take into account, we are trying to simplify the input structure but this is not an easy task.
Enjoy with Yambo and do not hesitate to write into the forum if you need help on the code usage or something is not clear.
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/
-
Luo Yan
- Posts: 31
- Joined: Fri Jun 18, 2021 10:10 am
- Location: Chengdu
Re: The imaginary part of the absorption spectrum exceeds 100 within GW+BSE level.
Dear Dr. Daniele
hahaha
, thanks for your encourages. Just a confuse about BSENGBlk, is it can be set to be the same value as NGsBlkXp ?? When generating input file with yambo code, their orginal values are same.
hahaha
, thanks for your encourages. Just a confuse about BSENGBlk, is it can be set to be the same value as NGsBlkXp ?? When generating input file with yambo code, their orginal values are same.Luo Yan
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China
-
Daniele Varsano
- Posts: 4002
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: The imaginary part of the absorption spectrum exceeds 100 within GW+BSE level.
Dear Luo,
NGsBlkXp is the dimension of the block of the screening you calculated e.g. plasmon pole approximation when doing a GW calculation.
Next, the static part of the screening can be read and used to build the BSE kernel (BSENGBlk).
So, BSENGBlk can be set equal or lower than NGsBlkXp (not higher as components larger than NGsBlkXp are missing).
Best,
Daniele
NGsBlkXp is the dimension of the block of the screening you calculated e.g. plasmon pole approximation when doing a GW calculation.
Next, the static part of the screening can be read and used to build the BSE kernel (BSENGBlk).
So, BSENGBlk can be set equal or lower than NGsBlkXp (not higher as components larger than NGsBlkXp are missing).
Yes, yambo when generating input, reads existing database and set the variable according to the read values.When generating input file with yambo code, their orginal values are same.
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/
-
Luo Yan
- Posts: 31
- Joined: Fri Jun 18, 2021 10:10 am
- Location: Chengdu
Re: The imaginary part of the absorption spectrum exceeds 100 within GW+BSE level.
Dear Dr. Daniele
Thank you. Your replies are very detailed. Thanks again.
Thank you. Your replies are very detailed. Thanks again.
Luo Yan
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China