Vacuum spacing in 2D materials

Please post here any issue related to convergence parameters in linear response GW and BSE calculations.

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Daniele Varsano
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Re: Vacuum spacing in 2D materials

Post by Daniele Varsano » Tue Nov 02, 2021 5:34 pm

I did this calculation for 9A and 10A obtaining as difference between the gaps 0.01eV, could this be considered converged?
Yes, 0.01eV is on the verge of the precision of a GW calculation.


Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

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