How to set K numbers and band numbers in BSE@PBE0 calculation

Deals with issues related to computation of optical spectra, solving the Bethe-Salpeter equation.

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jasonhan0710
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How to set K numbers and band numbers in BSE@PBE0 calculation

Post by jasonhan0710 » Mon May 27, 2024 9:45 am

Dear all,

I want to calculate the optical absorption spectrum in monolayer WSe2 by BSE calculation on top of PBE0 functional. However, The PBE0 functional requires too much memory if I use dense k points (25x25x1) and a large number of bands (total 200 bands), and the scf calculation stops at the ACE calculations with the error SIGNAL 9. Are there any ways to calculate the optical properties based on BSE@PBE0?

Best,
Jason
Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

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Daniele Varsano
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Re: How to set K numbers and band numbers in BSE@PBE0 calculation

Post by Daniele Varsano » Mon May 27, 2024 9:49 am

Dear Jason,

yes it is possible, provided you have enough computational resources. The problem you are experiencing, which is probably a memory issue, should be posted in the Quantum Espresso mailing list.

My only suggestion is to start with a coarser k-grid mesh and increase it smoothly to have an idea of the size needed to achieve a reasonable convergence.

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/

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