Dear Developers,
I used the BSE-slepc solver for metallic systems. After BSE calculation, I apply "ypp -e s 1".
I have attached the logic, report, and outcome files for my calculation. I couldn't figure out why the exciton sortings are uneven. Can excitons take place in negative energy levels? Or did I perform the BSE calculation wrong?
Best regards,
Zafer
E_sorted excitons for BSE-slepc
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Zafer Kandemir
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E_sorted excitons for BSE-slepc
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Dr. Zafer Kandemir
Postdoctoral Researcher
Department of Mechatranics Engineering, Sabanci University
Istanbul, Turkey
Postdoctoral Researcher
Department of Mechatranics Engineering, Sabanci University
Istanbul, Turkey
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Daniele Varsano
- Posts: 3810
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: E_sorted excitons for BSE-slepc
Dear Zafer,
I suspect that the problem here is due to the fact that you have a metallic system but the metallic character in the screening for q=0 (inraband contribution, Drude term) is not taken into account. The problem can be mitigated by considering larger and larger k point grids.
Anyway, are you sure that you need BSE for the absorption of a metal? Usually, the IP approximation is a good one for metals.
We are now working to include metallic terms in the code, in particular for GW, and hopefully it will be ready soon.
Best,
Daniele
I suspect that the problem here is due to the fact that you have a metallic system but the metallic character in the screening for q=0 (inraband contribution, Drude term) is not taken into account. The problem can be mitigated by considering larger and larger k point grids.
Anyway, are you sure that you need BSE for the absorption of a metal? Usually, the IP approximation is a good one for metals.
We are now working to include metallic terms in the code, in particular for GW, and hopefully it will be ready soon.
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/