Dear Developers,
I obtained successfully GW calculations by using Yambo-4.4.0. Then,
I am doing BSE calculations. I got the following error:
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[ERROR] STOP signal received while in :[08.01] Transition Groups build-up @q1
[ERROR]Allocation of BS_blk(iB)%mat failed
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Do you have any suggestion to overcome such problem? Thanks.
Best regards.
Zafer
I am attaching all the input and outputs files for GW and BSE calculations.
BSE calc. error
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Zafer Kandemir
- Posts: 40
- Joined: Wed May 06, 2020 9:43 am
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BSE calc. error
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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: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: BSE calc. error
Dear Zafer Kandemir,
it is a memory error, you are including in the BSE calculation a number of bands such that you end up with an excitonic matrix of a very large dimension (Nv*Nc*Nk > 700000).
Note that BSE low energy excitations, usually converges including few occupied and empty bands across the Fermi level. For sure you do not need to include your first bands which are very deep in energy.
I suggest you use in % BSEBands something like:
11|20 and then increase the conduction bands until you reach the desired convergence of the part of the spectrum you are interested in.
Best,
Daniele
it is a memory error, you are including in the BSE calculation a number of bands such that you end up with an excitonic matrix of a very large dimension (Nv*Nc*Nk > 700000).
Note that BSE low energy excitations, usually converges including few occupied and empty bands across the Fermi level. For sure you do not need to include your first bands which are very deep in energy.
I suggest you use in % BSEBands something like:
11|20 and then increase the conduction bands until you reach the desired convergence of the part of the spectrum you are interested in.
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/